La-[<sup>18/19</sup>F]fluoride complexes: a novel addition to the radiofluorination family.
Behe, Martin; Gruber, Stefan; Li, Cen; Schreckenbach, Georg; Mu, Linjing; Schottelius, Margret; Faizova, Radmila; Dalton transactions (Cambridge, England : 2003)  (2026) –; doi:10.1039/d5dt02645h

data_7720777
_publ_section_title
;
 La-[<sup>18/19</sup>F]fluoride complexes: a novel addition to the
 radiofluorination family.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5944
_journal_page_last               5951
_journal_paper_doi               10.1039/d5dt02645h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C26 H34 F La N4 O8'
_chemical_formula_sum            'C26 H34 F La N4 O8'
_chemical_formula_weight         688.48
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-19 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.49470(10)
_cell_length_b                   15.49470(10)
_cell_length_c                   10.65350(10)
_cell_measurement_reflns_used    62943
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.1670
_cell_measurement_theta_min      5.2100
_cell_volume                     2215.08(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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    -65.00 -40.00   0.50    0.05    --  -71.07  77.00 138.75   50
  2  \w    -46.00 -21.00   0.50    0.05    --  -62.00  62.00 118.93   50
  3  \w    -37.00 -12.00   0.50    0.05    --  -58.00  54.00  70.47   50
  4  \w    -59.00 -33.00   0.50    0.05    --  -71.07  72.00  -5.22   52
  5  \w    -35.00  -9.00   0.50    0.05    --  -54.00  52.00 -86.35   52
  6  \w    -34.00  -8.00   0.50    0.05    --  -54.00  53.00-120.56   52
  7  \w    -48.00 -18.00   0.50    0.05    --  -62.00  62.00-179.18   60
  8  \w    -35.00  -9.00   0.50    0.05    --  -54.00  52.00-147.83   52
  9  \w    -24.00   2.00   0.50    0.05    --  -46.00  44.00 -61.80   52
 10  \w    -35.00  -8.00   0.50    0.05    --  -54.00  52.00  14.26   54
 11  \w    -35.00 -10.00   0.50    0.05    --  -54.00  52.00  43.50   50
 12  \w    -33.00  -8.00   0.50    0.05    --  -54.00  51.00  92.78   50
 13  \w    -69.00 -35.00   0.50    0.10    --  -75.17 140.00  52.09   68
 14  \w   -101.00 -76.00   0.50    0.10    --  -75.17 140.00  52.09   50
 15  \w   -100.00 -75.00   0.50    0.10    --  -75.17 125.00  99.03   50
 16  \w    -57.00 -30.00   0.50    0.10    --  -75.17 125.00  99.03   54
 17  \w    -69.00 -33.00   0.50    0.10    --  -75.17 127.00-142.77   72
 18  \w    -50.00 -25.00   0.50    0.05    --  -69.39 125.00-180.00   50
 19  \w    -60.00 -29.00   0.50    0.05    --  -69.39 125.00-120.00   62
 20  \w    -94.00 -66.00   0.50    0.05    --  -69.39 125.00-120.00   56
 21  \w    -99.00 -35.00   0.50    0.10    --  -75.17 121.00 -73.27  128
 22  \w    -98.00 -31.00   0.50    0.10    --  -75.17 120.00-149.90  134
 23  \w   -100.00 -63.00   0.50    0.10    --  -75.17 124.00  50.00   74
 24  \w    -58.00 -30.00   0.50    0.10    --  -75.17 124.00  50.00   56
 25  \w    -99.00 -71.00   0.50    0.10    --  -75.17 121.00 140.83   56
 26  \w    -57.00 -32.00   0.50    0.10    --  -75.17 121.00 140.83   50
 27  \w    -91.00 -46.00   0.50    0.10    --  -74.00 109.00  25.26   90
 28  \w    -29.00  -4.00   0.50    0.05    --  -10.00 114.00   9.09   50
 29  \w    -80.00 -54.00   0.50    0.05    --  -69.39 111.00-155.00   52
 30  \w    -53.00 -27.00   0.50    0.05    --  -64.31 111.00-155.00   52
 31  \w    -17.00   8.00   0.50    0.05    --  -10.00  94.00 -98.89   50
 32  \w     53.00  78.00   0.50    0.05    --   38.00  54.00-144.07   50
 33  \w     65.00  90.00   0.50    0.05    --   50.00  55.00 -77.73   50
 34  \w     66.00 106.00   0.50    0.10    --   75.17  11.00-102.16   80
 35  \w     58.00 105.00   0.50    0.05    --   70.39  11.00 -27.15   94
 36  \w     85.00 111.00   0.50    0.05    --   70.39  20.00  32.80   52
 37  \w     61.00  86.00   0.50    0.05    --   46.00  55.00 115.21   50
 38  \w     63.00  89.00   0.50    0.10    --   75.96-111.00 111.00   52
 39  \w     20.00  79.00   0.50    0.05    --   64.81-125.00  90.00  118
 40  \w     63.00  97.00   0.50    0.05    --   70.78-125.00  60.00   68
 41  \w     66.00  92.00   0.50    0.05    --   70.78-125.00  30.00   52
 42  \w     31.00  57.00   0.50    0.05    --   70.78-125.00  60.00   52
 43  \w     26.00  61.00   0.50    0.05    --   70.78-125.00  30.00   70
 44  \w     20.00  70.00   0.50    0.05    --   64.81-125.00   0.00  100
 45  \w     34.00 100.00   0.50    0.10    --   75.96-125.00 -90.00  132
 46  \w     58.00  96.00   0.50    0.05    --   70.78-125.00-120.00   76
 47  \w     26.00  52.00   0.50    0.05    --   70.78-125.00-120.00   52
 48  \w     31.00  68.00   0.50    0.10    --   75.96-125.00-180.00   74
 49  \w     36.00 100.00   0.50    0.10    --   75.96-125.00-150.00  128
 50  \w     32.00  68.00   0.50    0.10    --   75.96-125.00 -30.00   72
 51  \w     53.00  78.00   0.50    0.05    --   64.81-111.00 111.00   50
 52  \w     30.00  56.00   0.50    0.05    --   70.78-111.00 111.00   52
 53  \w     22.00  47.00   0.50    0.05    --   64.81-111.00 111.00   50
 54  \w     56.00  99.00   0.50    0.10    --   75.96-125.00  60.00   86
 55  \w     75.00 100.00   0.50    0.10    --   75.96-125.00 -30.00   50
 56  \w    -43.00 -17.00   0.50    0.05    --   -6.00 -66.00-168.19   52
 57  \w    -52.00 -27.00   0.50    0.05    --  -14.00 -62.00 -89.71   50
 58  \w    -44.00 -18.00   0.50    0.05    --   -6.00 -65.00 -87.92   52
 59  \w    -44.00 -18.00   0.50    0.05    --   -6.00 -66.00  26.90   52
 60  \w    -52.00 -27.00   0.50    0.05    --  -14.00 -62.00 104.96   50
 61  \w    -45.00 -19.00   0.50    0.05    --   -6.00 -66.00 123.11   52
 62  \w    -51.00 -26.00   0.50    0.05    --  -14.00 -62.00 176.44   50
 63  \w    -52.00 -27.00   0.50    0.05    --  -14.00 -62.00 132.10   50
 64  \w    -52.00 -27.00   0.50    0.05    --  -14.00 -60.00  61.66   50
 65  \w    -71.00 -45.00   0.50    0.05    --  -30.00 -55.00 151.32   52
 66  \w    -51.00 -26.00   0.50    0.05    --  -14.00 -62.00  -3.02   50
 67  \w    -52.00 -27.00   0.50    0.05    --  -14.00 -62.00 -25.74   50
 68  \w    -73.00 -47.00   0.50    0.05    --  -30.00 -55.00  -4.81   52
 69  \w    -72.00 -46.00   0.50    0.05    --  -30.00 -55.00  79.12   52
 70  \w    -53.00 -28.00   0.50    0.05    --  -14.00 -60.00 -58.27   50
 71  \w    -72.00 -46.00   0.50    0.05    --  -30.00 -55.00-106.05   52
 72  \w    -75.00 -49.00   0.50    0.05    --  -34.00 -55.00-133.68   52
 73  \w    -52.00 -26.00   0.50    0.05    --  -14.00 -62.00-125.66   52
 74  \w    -83.00 -57.00   0.50    0.05    --  -42.00 -55.00 -70.68   52
 75  \w    -91.00 -65.00   0.50    0.05    --  -50.00 -55.00-101.18   52
 76  \w    -66.00 -40.00   0.50    0.05    --  -22.00 -54.00-165.30   52
 77  \w    -82.00 -57.00   0.50    0.05    --  -42.00 -55.00 -28.71   50
 78  \w    -83.00 -57.00   0.50    0.05    --  -42.00 -54.00   4.89   52
 79  \w    -87.00 -61.00   0.50    0.05    --  -46.00 -54.00   0.78   52
 80  \w    -92.00 -66.00   0.50    0.05    --  -50.00 -55.00  59.53   52
 81  \w    -83.00 -57.00   0.50    0.05    --  -42.00 -54.00 109.90   52
 82  \w    -76.00 -50.00   0.50    0.05    --  -34.00 -54.00 130.85   52
 83  \w    -72.00 -46.00   0.50    0.05    --  -30.00 -54.00 175.51   52
 84  \w    -87.00 -61.00   0.50    0.05    --  -46.00 -54.00 177.34   52
 85  \w    -66.00 -41.00   0.50    0.05    --  -26.00 -54.00 102.28   50
 86  \w    -76.00 -50.00   0.50    0.05    --  -34.00 -54.00 -22.57   52
 87  \w    -74.00 -49.00   0.50    0.05    --  -34.00 -53.00  18.08   50
 88  \w    -79.00 -53.00   0.50    0.05    --  -38.00 -53.00  72.59   52
 89  \w    -67.00 -41.00   0.50    0.05    --  -26.00 -53.00  40.06   52
 90  \w    -88.00 -62.00   0.50    0.05    --  -46.00 -53.00 -16.69   52
 91  \w    -71.00 -45.00   0.50    0.05    --  -30.00 -52.00 -65.46   52
 92  \w    -71.00 -45.00   0.50    0.05    --  -30.00 -53.00 -85.86   52
 93  \w    -87.00 -62.00   0.50    0.05    --  -46.00 -51.00 -86.64   50
 94  \w    -91.00 -65.00   0.50    0.05    --  -50.00 -54.00-145.63   52
 95  \w    -78.00 -52.00   0.50    0.05    --  -34.00 -52.00-173.30   52
 96  \w    -91.00 -65.00   0.50    0.05    --  -46.00 -54.00-160.40   52
 97  \w   -116.00 -91.00   0.50    0.10    --  -75.17 -68.00-105.74   50
 98  \w   -110.00 -85.00   0.50    0.05    --  -71.07 -66.00-131.77   50
 99  \w   -112.00 -87.00   0.50    0.10    --  -75.17 -66.00-120.29   50
100  \w   -111.00 -85.00   0.50    0.05    --  -71.07 -65.00  -9.22   52
101  \w   -111.00 -85.00   0.50    0.05    --  -71.07 -66.00  52.16   52
102  \w   -111.00 -85.00   0.50    0.05    --  -71.07 -66.00  90.19   52
103  \w   -112.00 -87.00   0.50    0.10    --  -75.17 -66.00 155.01   50
104  \w   -112.00 -87.00   0.50    0.10    --  -75.17 -66.00 130.59   50
105  \w   -110.00 -85.00   0.50    0.05    --  -71.07 -65.00  30.44   50
106  \w   -114.00 -85.00   0.50    0.05    --  -71.07 -65.00 -34.35   58
107  \w   -108.00 -83.00   0.50    0.05    --  -71.07 -64.00 -48.56   50
108  \w   -116.00 -87.00   0.50    0.10    --  -75.17 -65.00 -79.77   58
109  \w   -112.00 -84.00   0.50    0.05    --  -71.07 -65.00-150.35   56
110  \w   -108.00 -83.00   0.50    0.05    --  -71.07 -64.00-170.37   50
111  \w   -111.00 -83.00   0.50    0.05    --  -71.07 -64.00-144.20   56
112  \w   -110.00 -84.00   0.50    0.05    --  -70.00 -64.00 -28.93   52
113  \w   -109.00 -83.00   0.50    0.05    --  -71.07 -64.00  61.09   52
114  \w   -109.00 -84.00   0.50    0.05    --  -71.07 -64.00  98.88   50
115  \w   -111.00 -86.00   0.50    0.10    --  -74.00 -64.00 119.17   50
116  \w   -111.00 -85.00   0.50    0.05    --  -71.07 -64.00 141.11   52
117  \w   -108.00 -83.00   0.50    0.05    --  -71.07 -63.00 -23.11   50
118  \w   -108.00 -82.00   0.50    0.05    --  -70.00 -63.00 -64.66   52
119  \w   -108.00 -83.00   0.50    0.05    --  -71.07 -63.00 -77.24   50
120  \w   -109.00 -82.00   0.50    0.05    --  -66.00 -63.00-162.43   54
121  \w   -108.00 -83.00   0.50    0.05    --  -71.07 -63.00-177.00   50
122  \w   -109.00 -84.00   0.50    0.05    --  -71.07 -60.00-107.82   50
123  \w   -108.00 -82.00   0.50    0.05    --  -70.00 -62.00  69.74   52
124  \w   -111.00 -85.00   0.50    0.05    --  -71.07 -60.00  -0.73   52
125  \w   -112.00 -83.00   0.50    0.05    --  -70.00 -61.00 101.77   58
126  \w   -113.00 -84.00   0.50    0.05    --  -71.07 -63.00 132.26   58
127  \w   -113.00 -82.00   0.50    0.05    --  -70.00 -63.00 157.05   62
128  \w   -115.00 -85.00   0.50    0.05    --  -71.07 -60.00 171.42   60
129  \w   -109.00 -84.00   0.50    0.05    --  -71.07 -60.00   5.46   50
130  \w   -108.00 -80.00   0.50    0.05    --  -66.00 -59.00  13.18   56
131  \w   -110.00 -85.00   0.50    0.05    --  -71.07 -60.00  33.48   50
132  \w    -95.00 -69.00   0.50    0.05    --  -54.00 -55.00 134.62   52
133  \w    -95.00 -69.00   0.50    0.05    --  -54.00 -55.00 -35.18   52
134  \w    -99.00 -73.00   0.50    0.05    --  -58.00 -55.00   9.70   52
135  \w    -96.00 -70.00   0.50    0.05    --  -54.00 -55.00 -73.43   52
136  \w    -94.00 -69.00   0.50    0.05    --  -54.00 -55.00-131.98   50
137  \w   -114.00 -84.00   0.50    0.05    --  -71.07 -60.00-137.01   60
138  \w   -103.00 -77.00   0.50    0.05    --  -62.00 -55.00-127.45   52
139  \w   -103.00 -77.00   0.50    0.05    --  -62.00 -52.00-105.68   52
140  \w    -94.00 -69.00   0.50    0.05    --  -54.00 -53.00  29.97   50
141  \w    -96.00 -70.00   0.50    0.05    --  -54.00 -51.00  79.40   52
142  \w    -95.00 -69.00   0.50    0.05    --  -54.00 -53.00 146.72   52
143  \w    -98.00 -70.00   0.50    0.05    --  -54.00 -51.00 166.01   56
144  \w    -97.00 -70.00   0.50    0.05    --  -54.00 -52.00 106.93   54
145  \w    -94.00 -69.00   0.50    0.05    --  -54.00 -54.00  99.71   50
146  \w   -113.00 -87.00   0.50    0.05    --  -70.00 -26.00  86.76   52
147  \w   -115.00 -90.00   0.50    0.05    --  -71.07 -27.00  45.09   50
148  \w   -112.00 -87.00   0.50    0.05    --  -66.00 -51.00 -52.08   50
149  \w   -119.00 -94.00   0.50    0.10    --  -75.17 -27.00 -90.15   50
150  \w   -113.00 -88.00   0.50    0.05    --  -70.00 -26.00-103.92   50
151  \w   -117.00 -92.00   0.50    0.10    --  -75.17 -20.00 -27.13   50
152  \w   -113.00 -88.00   0.50    0.05    --  -71.07 -22.00  13.93   50
153  \w   -117.00 -92.00   0.50    0.10    --  -75.17 -20.00  33.04   50
154  \w   -117.00 -92.00   0.50    0.10    --  -75.17 -20.00 133.68   50
155  \w   -113.00 -88.00   0.50    0.05    --  -70.00 -25.00 152.33   50
156  \w   -117.00 -92.00   0.50    0.10    --  -75.17 -22.00 115.61   50
157  \w   -112.00 -86.00   0.50    0.10    --  -75.17 -15.00  47.74   52
158  \w   -102.00 -77.00   0.50    0.10    --  -75.17 -11.00  55.80   50
159  \w   -109.00 -74.00   0.50    0.05    --  -71.07 -11.00 -30.44   70
160  \w   -104.00 -79.00   0.50    0.05    --  -71.07 -11.00  79.08   50
161  \w   -109.00 -84.00   0.50    0.05    --  -71.07 -11.00 -59.81   50
162  \w   -109.00 -68.00   0.50    0.05    --  -71.07 -11.00-103.98   82
163  \w   -111.00 -78.00   0.50    0.05    --  -70.00 -17.00-144.86   66
164  \w   -114.00 -84.00   0.50    0.10    --  -75.17 -15.00-171.55   60
165  \w   -119.00 -94.00   0.50    0.10    --  -75.17-117.00   9.56   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0853127000
_diffrn_orient_matrix_UB_12      0.1041843000
_diffrn_orient_matrix_UB_13      0.0367070000
_diffrn_orient_matrix_UB_21      0.0710192000
_diffrn_orient_matrix_UB_22      -0.0421051000
_diffrn_orient_matrix_UB_23      0.0133910000
_diffrn_orient_matrix_UB_31      0.0293181000
_diffrn_orient_matrix_UB_32      0.0233858000
_diffrn_orient_matrix_UB_33      -0.1392161000
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            87480
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.129
_diffrn_reflns_theta_min         3.293
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.686
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
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    1.548
_exptl_crystal_description       needle
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.461(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0378P)^2^+2.1233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0645
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                2925
_reflns_number_total             2953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02645h2.cif
_cod_data_source_block           rs141124_1_1
_cod_depositor_comments
'Adding full bibliography for 7720775--7720777.cif.'
_cod_original_cell_volume        2215.08(4)
_cod_database_code               7720777
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C26 H34 La N4 O8 F'
_shelx_estimated_absorpt_t_max   0.652
_shelx_estimated_absorpt_t_min   0.183
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.539(7)
 0.461(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              10428
_shelx_fab_checksum              57019
_olex2_date_sample_data_collection 2024-11-15
_olex2_date_sample_submission    2024-11-15
_olex2_submission_original_sample_id rs141124_1_1
_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 2.024
_oxdiff_exptl_absorpt_empirical_full_min 0.505