Dependence of an anion template on amino acid binding in DMSO/H<sub>2</sub>O by a chiral Ag/urea-based tweezer.
Sawant, Diksha U.; Halat, Peter; McKay, Alasdair I.; Izgorodina, Ekaterina I.; Turner, David R.; Chemical communications (Cambridge, England) 61 (2025) 18846–18849; doi:10.1039/d5cc05158d

data_7135107
_publ_section_title
;
 Dependence of an anion template on amino acid binding in
 DMSO/H<sub>2</sub>O by a chiral Ag/urea-based tweezer.
;
_journal_issue                   95
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18846
_journal_page_last               18849
_journal_paper_doi               10.1039/d5cc05158d
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C48 H52 Ag2 N12 O4 S4, 2(C2 F3 O2)'
_chemical_formula_sum            'C52 H52 Ag2 F6 N12 O8 S4'
_chemical_formula_weight         1431.03
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-28 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                115.9387(7)
_cell_angle_beta                 100.0849(6)
_cell_angle_gamma                95.7768(6)
_cell_formula_units_Z            1
_cell_length_a                   8.38282(6)
_cell_length_b                   13.97902(10)
_cell_length_c                   14.39240(8)
_cell_measurement_reflns_used    49251
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      79.5070
_cell_measurement_theta_min      3.5680
_cell_volume                     1462.99(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(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 0.982
_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    -58.00 -30.00   0.50    0.05    --    6.00 157.00 -19.35   56
  2  \w    -21.00   7.00   0.50    0.05    --   10.00 102.00 -83.52   56
  3  \w      8.00  38.00   0.50    0.05    --   34.00  92.00  30.01   60
  4  \w     -2.00  23.00   0.50    0.05    --   26.00  95.00 173.15   50
  5  \w      8.00  34.00   0.50    0.05    --   34.00  93.00 148.18   52
  6  \w     16.00  41.00   0.50    0.05    --   42.00  91.00 117.18   50
  7  \w      9.00  35.00   0.50    0.05    --   34.00  91.00-108.88   52
  8  \w     32.00  58.00   0.50    0.05    --   50.44  77.00 -90.00   52
  9  \w     93.00 121.00   0.50    0.10    --  111.50  77.00-150.00   56
 10  \w    129.00 177.00   0.50    0.10    --  111.50  77.00-150.00   96
 11  \w    138.00 178.00   0.50    0.10    --  111.50  77.00 -30.00   80
 12  \w    141.00 167.00   0.50    0.10    --  111.50  77.00  30.00   52
 13  \w     92.00 139.00   0.50    0.10    --  111.50  77.00 150.00   94
 14  \w     95.00 177.00   0.50    0.10    --  111.50  77.00  60.00  164
 15  \w     94.00 134.00   0.50    0.10    --  111.50  77.00  30.00   80
 16  \w     93.00 132.00   0.50    0.10    --  111.50  77.00 -30.00   78
 17  \w     95.00 124.00   0.50    0.10    --  111.50  77.00-180.00   58
 18  \w     94.00 171.00   0.50    0.10    --  111.50  77.00-120.00  154
 19  \w     96.00 174.00   0.50    0.10    --  111.50  77.00 -90.00  156
 20  \w     93.00 137.00   0.50    0.10    --  111.50  77.00 -60.00   88
 21  \w    142.00 174.00   0.50    0.10    --  111.50  77.00   0.00   64
 22  \w     98.00 138.00   0.50    0.10    --  111.50  77.00   0.00   80
 23  \w     96.00 176.00   0.50    0.10    --  111.50  77.00  90.00  160
 24  \w    139.00 164.00   0.50    0.10    --  111.50  77.00 120.00   50
 25  \w     96.00 129.00   0.50    0.10    --  111.50  77.00 120.00   66
 26  \w     35.00  69.00   0.50    0.05    --   54.00  75.00 -15.63   68
 27  \w     36.00  62.00   0.50    0.05    --   54.00  73.00 -33.86   52
 28  \w     46.00  72.00   0.50    0.05    --   62.00  69.00 -44.75   52
 29  \w     35.00  65.00   0.50    0.05    --   54.00  76.00 -76.51   60
 30  \w     35.00  61.00   0.50    0.05    --   54.00  75.00-108.71   52
 31  \w    103.00 151.00   0.50    0.10    --  111.50  61.00-150.00   96
 32  \w    100.00 174.00   0.50    0.10    --  111.50  61.00 -60.00  148
 33  \w    100.00 154.00   0.50    0.10    --  111.50  61.00 -30.00  108
 34  \w     98.00 150.00   0.50    0.10    --  111.50  61.00   0.00  104
 35  \w    101.00 131.00   0.50    0.10    --  111.50  61.00  60.00   60
 36  \w    100.00 151.00   0.50    0.10    --  111.50  61.00  30.00  102
 37  \w    136.00 168.00   0.50    0.10    --  111.50  61.00  60.00   64
 38  \w     99.00 153.00   0.50    0.10    --  111.50  61.00  90.00  108
 39  \w     98.00 152.00   0.50    0.10    --  111.50  61.00 120.00  108
 40  \w    143.00 170.00   0.50    0.10    --  111.50  61.00 150.00   54
 41  \w     98.00 138.00   0.50    0.10    --  111.50  61.00 150.00   80
 42  \w     99.00 138.00   0.50    0.10    --  111.50  61.00 -90.00   78
 43  \w    101.00 159.00   0.50    0.10    --  111.50  61.00-120.00  116
 44  \w    102.00 168.00   0.50    0.10    --  111.50  61.00-180.00  132
 45  \w     71.00 101.00   0.50    0.05    --   50.44  19.00-120.00   60
 46  \w     52.00  93.00   0.50    0.05    --   50.44  19.00-180.00   82
 47  \w    108.00 170.00   0.50    0.10    --  111.50 125.00-120.00  124
 48  \w    109.00 134.00   0.50    0.10    --  111.50 135.00-142.00   50
 49  \w    112.00 140.00   0.50    0.10    --  111.50 134.00  38.00   56
 50  \w     42.00  71.00   0.50    0.10    --  111.50 -77.00 150.00   58
 51  \w     91.00 131.00   0.50    0.10    --  111.50 -77.00 150.00   80
 52  \w     40.00  66.00   0.50    0.10    --  111.50 -30.00   0.00   52
 53  \w     59.00 120.00   0.50    0.10    --  111.50 -61.00 -60.00  122
 54  \w     41.00  66.00   0.50    0.10    --  111.50 -30.00 -60.00   50
 55  \w     41.00  66.00   0.50    0.10    --  111.50 -45.00 -90.00   50
 56  \w     45.00  75.00   0.50    0.10    --  111.50 -45.00-180.00   60
 57  \w     40.00  65.00   0.50    0.10    --  111.50 -30.00-180.00   50
 58  \w     44.00 100.00   0.50    0.10    --  111.50 -94.00 -30.00  112
 59  \w     86.00 117.00   0.50    0.10    --  111.50-134.00 -28.00   62
 60  \w     43.00 105.00   0.50    0.10    --  111.50 -96.00 -86.46  124
 61  \w     42.00 102.00   0.50    0.10    --  111.50 -94.00-150.00  120
 62  \w     50.00 105.00   0.50    0.10    --  111.50 -96.00-177.84  110
 63  \w     39.00  99.00   0.50    0.05    --   50.44-134.00 -28.00  120
 64  \w     79.00 105.00   0.50    0.10    --  111.50 -94.00 120.00   52
 65  \w     45.00  96.00   0.50    0.10    --  111.50 -94.00 150.00  102
 66  \w     42.00  73.00   0.50    0.10    --  111.50 -94.00 120.00   62
 67  \w     73.00  99.00   0.50    0.10    --  111.50-135.00 151.00   52
 68  \w     65.00 104.00   0.50    0.10    --  111.50 -94.00  90.00   78
 69  \w     41.00 106.00   0.50    0.10    --  111.50 -94.00  60.00  130
 70  \w     41.00  66.00   0.50    0.10    --  111.50 -94.00  30.00   50
 71  \w     80.00 106.00   0.50    0.10    --  111.50 -94.00   0.00   52
 72  \w     78.00 105.00   0.50    0.10    --  111.50 -94.00 -60.00   54
 73  \w     81.00 106.00   0.50    0.10    --  111.50 -94.00  30.00   50
 74  \w     40.00 100.00   0.50    0.05    --   50.44-135.00 151.00  120
 75  \w    -97.00 -47.00   0.50    0.05    --  -50.44   0.00   0.00  100
 76  \w    -67.00  22.00   0.50    0.05    --  -38.00  99.00   9.58  178
 77  \w    -93.00 -18.00   0.50    0.05    --  -50.44 134.00  38.00  150
 78  \w    -92.00 -20.00   0.50    0.10    --  -90.00 134.00  38.00  144
 79  \w    -93.00 -18.00   0.50    0.05    --  -50.44 135.00-142.00  150
 80  \w    -93.00 -18.00   0.50    0.10    --  -90.00 135.00-142.00  150
 81  \w    -57.00 -31.00   0.50    0.05    --  -50.00 -77.00-129.87   52
 82  \w    -57.00 -31.00   0.50    0.05    --  -50.44 -77.00-180.00   52
 83  \w    -57.00 -31.00   0.50    0.05    --  -50.44 -77.00 -30.00   52
 84  \w    -56.00 -31.00   0.50    0.05    --  -50.44 -77.00   0.00   50
 85  \w    -57.00 -31.00   0.50    0.05    --  -50.00 -77.00  23.86   52
 86  \w    -64.00 -32.00   0.50    0.05    --  -50.44 -77.00  60.00   64
 87  \w   -113.00 -88.00   0.50    0.05    --  -50.44 -77.00   0.00   50
 88  \w   -116.00 -90.00   0.50    0.05    --  -50.44 -77.00 -30.00   52
 89  \w    -68.00 -42.00   0.50    0.05    --  -62.00 -77.00 -19.97   52
 90  \w   -102.00 -70.00   0.50    0.10    --  -90.00 -77.00 -30.00   64
 91  \w    -97.00 -71.00   0.50    0.10    --  -90.00 -77.00  30.00   52
 92  \w    -99.00 -71.00   0.50    0.10    --  -90.00 -77.00  90.00   56
 93  \w   -107.00 -71.00   0.50    0.10    --  -90.00 -77.00 120.00   72
 94  \w   -106.00 -71.00   0.50    0.10    --  -90.00 -77.00 150.00   70
 95  \w    -67.00 -42.00   0.50    0.05    --  -62.00 -77.00 148.34   50
 96  \w    -57.00 -31.00   0.50    0.05    --  -50.44 -77.00 150.00   52
 97  \w   -160.00-134.00   0.50    0.10    --  -90.00 -77.00 -60.00   52
 98  \w    -97.00 -71.00   0.50    0.10    --  -90.00 -76.00  -8.06   52
 99  \w    -89.00 -47.00   0.50    0.05    --  -66.00 -76.00 -36.88   84
100  \w    -97.00 -70.00   0.50    0.10    --  -90.00 -77.00 -90.00   54
101  \w    -99.00 -71.00   0.50    0.10    --  -90.00 -76.00-157.07   56
102  \w   -107.00 -71.00   0.50    0.10    --  -90.00 -76.00 -76.87   72
103  \w    -95.00 -70.00   0.50    0.10    --  -90.00 -77.00 -60.00   50
104  \w    -89.00 -55.00   0.50    0.05    --  -74.00 -75.00 -47.45   68
105  \w   -129.00-103.00   0.50    0.05    --  -58.00 -75.00 102.75   52
106  \w    -99.00 -73.00   0.50    0.10    --  -90.00 -75.00 163.90   52
107  \w    -98.00 -72.00   0.50    0.10    --  -90.00 -74.00 178.97   52
108  \w    -98.00 -72.00   0.50    0.10    --  -90.00 -73.00 125.77   52
109  \w    -73.00 -39.00   0.50    0.05    --  -58.00 -75.00 102.75   68
110  \w    -97.00 -72.00   0.50    0.10    --  -90.00 -73.00  40.23   50
111  \w    -94.00 -68.00   0.50    0.10    --  -86.00 -73.00   2.22   52
112  \w    -83.00 -57.00   0.50    0.05    --  -74.00 -72.00 147.88   52
113  \w    -99.00 -72.00   0.50    0.10    --  -90.00 -74.00 -48.15   54
114  \w   -131.00-105.00   0.50    0.10    --  -90.00 -74.00 -48.15   52
115  \w   -159.00-126.00   0.50    0.10    --  -90.00 -72.00-112.69   66
116  \w    -84.00 -57.00   0.50    0.05    --  -74.00 -73.00-178.98   54
117  \w    -83.00 -57.00   0.50    0.05    --  -74.00 -74.00-162.52   52
118  \w   -100.00 -72.00   0.50    0.10    --  -90.00 -72.00-133.16   56
119  \w    -98.00 -72.00   0.50    0.10    --  -90.00 -72.00-112.69   52
120  \w   -100.00 -74.00   0.50    0.10    --  -90.00 -71.00  48.90   52
121  \w   -105.00 -73.00   0.50    0.10    --  -90.00 -71.00  68.56   64
122  \w   -110.00 -74.00   0.50    0.10    --  -90.00 -71.00 100.54   72
123  \w   -160.00-116.00   0.50    0.10    --  -90.00 -71.00 100.54   88
124  \w   -161.00-130.00   0.50    0.10    --  -90.00 -71.00  48.90   62
125  \w   -148.00-122.00   0.50    0.10    --  -90.00 -70.00  -4.16   52
126  \w   -112.00 -73.00   0.50    0.10    --  -90.00 -70.00  -4.16   78
127  \w    -76.00 -50.00   0.50    0.05    --  -66.00 -70.00  -7.74   52
128  \w    -82.00 -56.00   0.50    0.05    --  -70.00 -67.00   7.39   52
129  \w    -75.00 -50.00   0.50    0.05    --  -66.00 -68.00  28.94   50
130  \w    -79.00 -54.00   0.50    0.05    --  -70.00 -67.00  23.12   50
131  \w    -95.00 -65.00   0.50    0.05    --  -78.00 -67.00  12.51   60
132  \w    -96.00 -67.00   0.50    0.10    --  -82.00 -67.00  -0.39   58
133  \w   -128.00-102.00   0.50    0.05    --  -66.00 -68.00  28.94   52
134  \w    -90.00 -56.00   0.50    0.05    --  -70.00 -66.00  51.43   68
135  \w    -81.00 -55.00   0.50    0.05    --  -70.00 -66.00  60.75   52
136  \w    -88.00 -62.00   0.50    0.05    --  -78.00 -70.00 134.71   52
137  \w    -81.00 -55.00   0.50    0.05    --  -70.00 -66.00  81.05   52
138  \w    -84.00 -59.00   0.50    0.05    --  -74.00 -66.00  77.29   50
139  \w   -102.00 -76.00   0.50    0.10    --  -90.00 -65.00  51.98   52
140  \w    -90.00 -64.00   0.50    0.05    --  -78.00 -64.00 108.88   52
141  \w    -91.00 -64.00   0.50    0.05    --  -78.00 -65.00-107.26   54
142  \w    -90.00 -64.00   0.50    0.05    --  -78.00 -65.00 -98.34   52
143  \w    -90.00 -64.00   0.50    0.05    --  -78.00 -65.00 -89.10   52
144  \w    -97.00 -68.00   0.50    0.10    --  -82.00 -64.00-122.48   58
145  \w    -81.00 -55.00   0.50    0.05    --  -70.00 -65.00-153.81   52
146  \w    -92.00 -66.00   0.50    0.05    --  -78.00 -63.00-160.51   52
147  \w   -103.00 -77.00   0.50    0.10    --  -90.00 -61.00 167.13   52
148  \w   -122.00 -67.00   0.50    0.05    --  -50.44-135.00 151.00  110
149  \w   -138.00-113.00   0.50    0.10    --  -90.00-135.00 151.00   50
150  \w   -138.00-113.00   0.50    0.10    --  -90.00-134.00 -28.00   50
151  \w   -120.00 -68.00   0.50    0.05    --  -50.44-134.00 -28.00  104
;
_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      -0.0315389000
_diffrn_orient_matrix_UB_12      -0.0572387000
_diffrn_orient_matrix_UB_13      -0.1223661000
_diffrn_orient_matrix_UB_21      -0.1874641000
_diffrn_orient_matrix_UB_22      -0.0083536000
_diffrn_orient_matrix_UB_23      -0.0099443000
_diffrn_orient_matrix_UB_31      0.0126192000
_diffrn_orient_matrix_UB_32      0.1109040000
_diffrn_orient_matrix_UB_33      0.0004189000
_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  0.0599
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59320
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.563
_diffrn_reflns_theta_min         3.522
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
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    1.624
_exptl_crystal_description       needle
_exptl_crystal_F_000             724
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.153
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.012(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         11967
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0519
_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^)+(0.1191P)^2^+0.1663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                11871
_reflns_number_total             11967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05158d2.cif
_cod_data_source_block           c_at_8k_auto
_cod_depositor_comments          'Adding full bibliography for 7135107.cif.'
_cod_original_cell_volume        1462.990(19)
_cod_database_code               7135107
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H20Ag1N1O1S1
_shelx_estimated_absorpt_t_max   0.397
_shelx_estimated_absorpt_t_min   0.181
_diffrn_oxdiff_digest_hkl
;
011dbbc9a10481e9e075b4997c37cdf80dcfa3
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N7-H7 = N8-H8 = N1-H1 = N2-H2 = N6-H6 = N5-H5 = N11-H11 = N12-H12
 0.88 with sigma of 0.01
 F4A-C52 \\sim F6-C52 \\sim F4-C52 \\sim F5A-C52 \\sim F5-C52 \\sim F6A-C52
\\sim F2-C50 \\sim F1A-C50 ~
 F1-C50 \\sim F3A-C50 \\sim F2A-C50 \\sim F3-C50
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F3A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F5)
\\sim Ueq, Uanis(F5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C7(H7A), C17(H17), C31(H31), C41(H41)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5A), C6(H6A), C11(H11A), C12(H12A), C13(H13),
 C14(H14), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C35(H35), C36(H36), C37(H37), C38(H38),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C)
;
_shelx_res_checksum              85813
_shelx_hkl_checksum              81119
_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 1.726
_oxdiff_exptl_absorpt_empirical_full_min 0.499