(Oligo-)Thiophene Functionalized Tetraazaperopyrenes: Donor-Acceptor Dyes and Ambipolar Organic Semiconductors.
Hahn, Lena; Hermannsdorfer, André; Günther, Benjamin; Wesp, Tobias; Bühler, Bastian; Zschieschang, Ute; Wadepohl, Hubert; Klauk, Hagen; Gade, Lutz H.; The Journal of organic chemistry 82 (2017) 12492–12502; doi:10.1021/acs.joc.7b02286

data_4033164
_publ_section_title
;
 (Oligo-)Thiophene Functionalized Tetraazaperopyrenes: Donor-Acceptor Dyes
 and Ambipolar Organic Semiconductors.
;
_journal_issue                   23
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12492
_journal_page_last               12502
_journal_paper_doi               10.1021/acs.joc.7b02286
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C48 H24 F14 N4 S4'
_chemical_formula_weight         1050.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_ah4
_audit_creation_date             2015-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record             '28.10.2015 15:33:11 CET UTC+01:00  encif 1.36'
_cell_angle_alpha                90
_cell_angle_beta                 112.774(6)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   16.6520(8)
_cell_length_b                   19.7591(6)
_cell_length_c                   20.6578(11)
_cell_measurement_reflns_used    7509
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      56.3840
_cell_measurement_theta_min      4.6320
_cell_volume                     6267.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      perfluoro
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.955
_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    -26.00  72.00   1.00    5.00    --    0.00  38.00  90.00   98
  2  \w    -72.00  26.00   1.00    5.00    --    0.00 -38.00 -60.00   98
  3  \w    -69.00  21.00   1.00    5.00    --    0.00 -57.00  90.00   90
  4  \w    -21.00  69.00   1.00    5.00    --    0.00  57.00 150.00   90
  5  \w    -21.00  69.00   1.00    5.00    --    0.00  57.00-120.00   90
  6  \w    -69.00  21.00   1.00    5.00    --    0.00 -57.00 120.00   90
  7  \w    -42.00   0.00   1.00    5.00    --   14.00 123.00   5.64   42
  8  \w    -23.00  15.00   1.00    5.00    --   22.00 105.00-132.55   38
  9  \w     -4.00  28.00   1.00   10.00    --   34.00  92.00-131.54   32
 10  \w     -2.00  24.00   1.00   10.00    --   38.00  96.00  30.38   26
 11  \w      6.00  33.00   1.00   10.00    --   42.00  88.00 -16.29   27
 12  \w     12.00  38.00   1.00   10.00    --   46.00  84.00 119.04   26
 13  \w     12.00  38.00   1.00   10.00    --   46.00  84.00  82.10   26
 14  \w     15.00  47.00   1.00   10.00    --   46.00  79.00  93.65   32
 15  \w     12.00  38.00   1.00   10.00    --   46.00  84.00-145.68   26
 16  \w     13.00  40.00   1.00   10.00    --   46.00  83.00  15.86   27
 17  \w     12.00  38.00   1.00   10.00    --   46.00  84.00 -67.56   26
 18  \w     13.00  45.00   1.00   10.00    --   46.00  82.00-106.48   32
 19  \w     13.00  40.00   1.00   10.00    --   46.00  83.00 172.55   27
 20  \w     18.00  46.00   1.00   10.00    --   50.00  81.00 163.99   28
 21  \w     17.00  45.00   1.00   10.00    --   50.00  82.00  35.66   28
 22  \w     18.00  46.00   1.00   10.00    --   50.00  80.00   4.06   28
 23  \w     18.00  46.00   1.00   10.00    --   50.00  81.00 -24.17   28
 24  \w     19.00  47.00   1.00   10.00    --   50.00  79.00-139.48   28
 25  \w     17.00  45.00   1.00   10.00    --   50.00  82.00 -77.73   28
 26  \w     20.00 120.00   1.00   10.00    --   50.00  77.00 128.84  100
 27  \w     19.00  49.00   1.00   10.00    --   50.00  78.00-167.81   30
 28  \w     24.00 124.00   1.00   10.00    --   54.00  77.00 -99.50  100
 29  \w      1.00  96.00   1.00   10.00    --   54.00 -99.00 -60.00   95
 30  \w     24.00 124.00   1.00   10.00    --   54.00  77.00 -90.00  100
 31  \w     34.00 125.00   1.00   10.00    --   54.00-146.00 155.00   91
 32  \w     24.00 124.00   1.00   10.00    --   54.00  77.00  30.00  100
 33  \w     24.00 124.00   1.00   10.00    --   54.00  77.00 150.00  100
 34  \w     24.00 124.00   1.00   10.00    --   54.00  77.00-180.00  100
 35  \w     24.00 124.00   1.00   10.00    --   54.00  77.00  90.00  100
 36  \w     24.00 124.00   1.00   10.00    --   54.00  77.00-150.00  100
 37  \w      1.00  96.00   1.00   10.00    --   54.00 -99.00-180.00   95
 38  \w     24.00 124.00   1.00   10.00    --   54.00  77.00  60.00  100
 39  \w     26.00 124.00   1.00   10.00    --   54.00  74.00  52.62   98
 40  \w     28.00 128.00   1.00   10.00    --   58.00  77.00 117.06  100
 41  \w     29.00 128.00   1.00   10.00    --   58.00  75.00  95.65   99
 42  \w     29.00 128.00   1.00   10.00    --   58.00  76.00   5.03   99
 43  \w     29.00 128.00   1.00   10.00    --   58.00  76.00 -42.33   99
 44  \w     29.00 128.00   1.00   10.00    --   58.00  75.00-112.68   99
 45  \w     34.00 126.00   1.00   10.00    --   58.00  67.00  81.13   92
 46  \w     29.00 128.00   1.00   10.00    --   58.00  76.00 -53.96   99
 47  \w     29.00 128.00   1.00   10.00    --   58.00  75.00-128.18   99
 48  \w     29.00 128.00   1.00   10.00    --   58.00  76.00 105.81   99
 49  \w     29.00 128.00   1.00   10.00    --   58.00  76.00 -77.36   99
 50  \w     29.00 128.00   1.00   10.00    --   58.00  75.00  -7.60   99
 51  \w     28.00 128.00   1.00   10.00    --   58.00  77.00  24.72  100
 52  \w     28.00 128.00   1.00   10.00    --   58.00  77.00 128.67  100
 53  \w     28.00 128.00   1.00   10.00    --   58.00  77.00 -65.96  100
 54  \w     34.00 131.00   1.00   10.00    --   62.00  73.00 153.79   97
 55  \w     34.00 125.00   1.00   10.00    --   62.00  74.00  82.36   91
 56  \w     39.00  66.00   1.00   10.00    --   62.00  77.00 -17.67   27
 57  \w     32.00  59.00   1.00   10.00    --   62.00  77.00-104.90   27
 58  \w     38.00 124.00   1.00   10.00    --   62.00  68.00-170.74   86
 59  \w     37.00  63.00   1.00   10.00    --   66.00  75.00 152.32   26
 60  \w     39.00  70.00   1.00   10.00    --   66.00  72.00-158.60   31
 61  \w     40.00 114.00   1.00   10.00    --   66.00  72.00  98.61   74
 62  \w     36.00  63.00   1.00   10.00    --   66.00  77.00  34.62   27
 63  \w     36.00  63.00   1.00   10.00    --   66.00  77.00 -39.56   27
 64  \w     46.00 132.00   1.00   10.00    --   70.00  67.00  49.32   86
 65  \w     44.00  71.00   1.00   10.00    --   70.00  74.00 -31.12   27
 66  \w     47.00  73.00   1.00   10.00    --   70.00  68.00 144.24   26
 67  \w     47.00  74.00   1.00   10.00    --   70.00  65.00 -79.67   27
 68  \w     47.00 138.00   1.00   10.00    --   70.00  68.00 -78.05   91
 69  \w     47.00  82.00   1.00   10.00    --   70.00  68.00-107.27   35
 70  \w     43.00  70.00   1.00   10.00    --   70.00  71.00 -14.10   27
 71  \w     45.00 136.00   1.00   10.00    --   70.00  69.00-137.19   91
 72  \w     46.00  71.00   1.00   10.00    --   74.00  76.00 -48.45   25
 73  \w     52.00 115.00   1.00   10.00    --   74.00  64.00  10.12   63
 74  \w     45.00  71.00   1.00   10.00    --   74.00  75.00 149.19   26
 75  \w     49.00  76.00   1.00   10.00    --   74.00  71.00-110.52   27
 76  \w     45.00  73.00   1.00   10.00    --   74.00  75.00-160.19   28
 77  \w     48.00  75.00   1.00   10.00    --   74.00  74.00  52.63   27
 78  \w     45.00  71.00   1.00   10.00    --   74.00  76.00 -75.82   26
 79  \w     52.00  84.00   1.00   10.00    --   74.00  64.00-127.35   32
 80  \w     46.00 143.00   1.00   10.00    --   74.00  74.00 111.62   97
 81  \w     49.00  86.00   1.00   10.00    --   78.00  76.00  80.80   37
 82  \w     48.00  76.00   1.00   10.00    --   78.00  77.00 151.74   28
 83  \w     57.00  84.00   1.00   10.00    --   78.00  67.00 -53.37   27
 84  \w     54.00  81.00   1.00   10.00    --   78.00  67.00-155.09   27
 85  \w     50.00  76.00   1.00   10.00    --   78.00  74.00 -76.01   26
 86  \w     62.00  94.00   1.00   10.00    --   78.00  64.00-113.07   32
 87  \w     50.00  77.00   1.00   10.00    --   78.00  74.00 104.37   27
 88  \w     60.00 126.00   1.00   10.00    --   78.00  63.00 -97.94   66
 89  \w     52.00  79.00   1.00   10.00    --   78.00  71.00  39.47   27
 90  \w     48.00  75.00   1.00   10.00    --   78.00  77.00  -3.75   27
 91  \w     54.00 152.00   1.00   20.00    --   82.00  76.00 158.33   98
 92  \w     55.00  82.00   1.00   20.00    --   82.00  71.00-133.74   27
 93  \w     53.00  86.00   1.00   20.00    --   82.00  75.00  17.48   33
 94  \w     64.00 127.00   1.00   20.00    --   82.00  48.00  13.89   63
 95  \w     63.00  95.00   1.00   20.00    --   82.00  56.00  59.63   32
 96  \w     57.00  84.00   1.00   20.00    --   82.00  69.00 -54.88   27
 97  \w     58.00  84.00   1.00   20.00    --   86.00  73.00  60.07   26
 98  \w     67.00  94.00   1.00   20.00    --   86.00  52.00  60.69   27
 99  \w     66.00 152.00   1.00   20.00    --   86.00  64.00  16.07   86
100  \w    108.00 155.00   1.00   20.00    --   86.00  75.00-171.60   47
101  \w     57.00  83.00   1.00   20.00    --   86.00  75.00-171.60   26
102  \w     64.00  91.00   1.00   20.00    --   86.00  61.00  58.30   27
103  \w     58.00  84.00   1.00   20.00    --   86.00  73.00 -40.78   26
104  \w     61.00  95.00   1.00   20.00    --   90.00  76.00  75.17   34
105  \w     61.00  87.00   1.00   20.00    --   90.00  76.00 131.45   26
106  \w     67.00 153.00   1.00   20.00    --   90.00  64.00 125.57   86
107  \w     72.00 107.00   1.00   20.00    --   94.00  50.00 -18.44   35
108  \w     76.00 107.00   1.00   20.00    --   94.00  59.00 154.79   31
109  \w     67.00 109.00   1.00   20.00    --   94.00  72.00  88.29   42
110  \w     69.00  96.00   1.00   20.00    --   98.00  76.00 -77.41   27
111  \w     68.00  94.00   1.00   20.00    --   98.00  77.00-134.21   26
112  \w     81.00 168.00   1.00   20.00    --  102.00  58.00 -18.98   87
113  \w     72.00  98.00   1.00   20.00    --  102.00  77.00-148.04   26
114  \w    126.00 153.00   1.00   20.00    --  108.00  77.00 150.00   27
115  \w     78.00 104.00   1.00   20.00    --  108.00  77.00 150.00   26
116  \w     78.00 104.00   1.00   20.00    --  108.00  77.00   0.00   26
117  \w     78.00 178.00   1.00   20.00    --  108.00  77.00 -60.00  100
118  \w     78.00 104.00   1.00   20.00    --  108.00  77.00-180.00   26
119  \w     78.00 104.00   1.00   20.00    --  108.00  77.00 120.00   26
120  \w     78.00 104.00   1.00   20.00    --  108.00  77.00  30.00   26
121  \w    104.00 131.00   1.00   20.00    --  108.00 -64.00  30.00   27
122  \w     42.00  89.00   1.00   20.00    --  108.00 -64.00  30.00   47
123  \w     78.00 177.00   1.00   20.00    --  108.00  77.00-120.00   99
124  \w    113.00 176.00   1.00   20.00    --  108.00  77.00  60.00   63
125  \w     79.00 106.00   1.00   20.00    --  108.00  77.00  60.00   27
126  \w     65.00 130.00   1.00   20.00    --  108.00 -64.00-150.00   65
127  \w    128.00 163.00   1.00   20.00    --  108.00 111.00 120.00   35
128  \w     56.00 138.00   1.00   20.00    --  108.00 -77.00  90.00   82
129  \w     77.00 111.00   1.00   20.00    --  108.00-111.00 -60.00   34
130  \w     46.00  73.00   1.00   20.00    --  108.00-111.00 -60.00   27
131  \w     36.00 116.00   1.00   20.00    --  108.00-111.00  60.00   80
132  \w     85.00 167.00   1.00   20.00    --  108.00  71.00 101.18   82
133  \w    144.00 175.00   1.00   20.00    --  108.00  63.00-151.68   31
134  \w     86.00 113.00   1.00   20.00    --  108.00  63.00-151.68   27
135  \w     86.00 112.00   1.00   20.00    --  108.00  62.00 -35.22   26
136  \w     87.00 114.00   1.00   20.00    --  108.00  52.00 -85.00   27
137  \w     81.00 118.00   1.00   20.00    --  108.00  71.00  -9.87   37
138  \w    153.00 178.00   1.00   20.00    --  108.00  75.00 -33.06   25
139  \w     79.00 105.00   1.00   20.00    --  108.00  75.00 -33.06   26
140  \w     87.00 114.00   1.00   20.00    --  108.00  77.00-150.00   27
141  \w     85.00 160.00   1.00   20.00    --  108.00  38.00-180.00   75
142  \w     89.00 167.00   1.00   20.00    --  108.00  64.00   0.00   78
143  \w     88.00 115.00   1.00   20.00    --  108.00  64.00 -30.00   27
144  \w     85.00 118.00   1.00   20.00    --  108.00  64.00-120.00   33
145  \w     86.00 138.00   1.00   20.00    --  108.00  64.00 -60.00   52
146  \w     86.00 113.00   1.00   20.00    --  108.00-111.00-180.00   27
147  \w     85.00 174.00   1.00   20.00    --  108.00  64.00 120.00   89
148  \w     79.00 175.00   1.00   20.00    --  108.00  77.00 -90.00   96
149  \w     85.00 111.00   1.00   20.00    --  108.00  64.00 -90.00   26
150  \w     79.00 106.00   1.00   20.00    --  108.00  77.00  90.00   27
151  \w     85.00 173.00   1.00   20.00    --  108.00  64.00  30.00   88
152  \w     85.00 112.00   1.00   20.00    --  108.00  64.00 150.00   27
153  \w     78.00 104.00   1.00   20.00    --  108.00  77.00 -30.00   26
154  \w     85.00 125.00   1.00   20.00    --  108.00  64.00  60.00   40
155  \w     84.00 164.00   1.00   20.00    --  108.00  38.00-120.00   80
156  \w    122.00 149.00   1.00   20.00    --  108.00  64.00  90.00   27
157  \w     86.00 111.00   1.00   20.00    --  108.00  64.00  90.00   25
158  \w     85.00 173.00   1.00   20.00    --  108.00  64.00-180.00   88
159  \w    105.00 144.00   1.00   20.00    --  108.00 -92.00-120.00   39
160  \w     36.00  89.00   1.00   20.00    --  108.00 -92.00-120.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0049508000
_diffrn_orient_matrix_UB_12      -0.0777764000
_diffrn_orient_matrix_UB_13      0.0057115000
_diffrn_orient_matrix_UB_21      0.0604598000
_diffrn_orient_matrix_UB_22      -0.0011791000
_diffrn_orient_matrix_UB_23      -0.0405800000
_diffrn_orient_matrix_UB_31      0.0798721000
_diffrn_orient_matrix_UB_32      0.0057535000
_diffrn_orient_matrix_UB_33      0.0697621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2395
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            220936
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.568
_diffrn_reflns_theta_min         3.646
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       needle
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         11252
_refine_ls_number_restraints     284
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0758
_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^)+(0.1209P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.2277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5632
_reflns_number_total             11252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b02286_si_002.cif
_cod_data_source_block           ga_ah4
_cod_depositor_comments
'Adding full bibliography for 4033164--4033168.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4033164
_audit_block_refno               2563
_audit_block_usercomment         'AH-019x, needle, black'
_chemical_oxdiff_formula         'C48 H24 F14 N4 S4'
_chemical_oxdiff_usercomment     'AH-019x, needle, black'
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.580
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelxl_version_number           2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C25A \\sim C24-C25B
 with sigma of 0.001
 C24-F3A \\sim C24-F4A \\sim C24-F3B \\sim C24-F4B
 with sigma of 0.01
 F3A-F4A \\sim F3B-F4B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C23, C24, C25A, C25B, C26, C27, C28, C73, C74, C75, F1, F2, F8, F9, F10, F11,
 F12, F13, F14, F3A, F4A, F5A, F6A, F7A, F51, F52, F53, F54, F55, F56, F57, F3B,
  F4B, F5B, F6B, F7B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C25A, F5A, F6A, F7A} sigma for 1-2: 0.01, 1-3: 0.02
as
{C25B, F5B, F6B, F7B}
5. Others
 Sof(F3B)=Sof(F4B)=Sof(C25B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=1-FVAR(1)
 Sof(F3A)=Sof(F4A)=Sof(C25A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C12(H12), C18(H18), C31(H31), C32(H32), C36(H36), C37(H37),
 C41(H41), C42(H42), C46(H46), C47(H47), C53(H53), C59(H59), C81(H81), C82(H82),
  C86(H86), C87(H87)
6.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C43(H43A,H43B,H43C), C48(H48A,H48B,
 H48C), C83(H83A,H83B,H83C), C88(H88A,H88B,H88C)
;
_shelx_res_checksum              71135
_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 2.681
_oxdiff_exptl_absorpt_empirical_full_min 0.615
_cell_oxdiff_length_a            16.6640(9)
_cell_oxdiff_length_b            19.7514(10)
_cell_oxdiff_length_c            20.6574(11)
_cell_oxdiff_angle_alpha         90.039(4)
_cell_oxdiff_angle_beta          112.817(5)
_cell_oxdiff_angle_gamma         90.006(4)
_cell_oxdiff_volume              6267.1(6)
_cell_oxdiff_measurement_reflns_used 7509