Sequential radical and cationic reactivity at separated sites within one molecule in solution.
Liu, Shihua; Li, Yinwu; Lin, Jieli; Ke, Zhuofeng; Grützmacher, Hansjörg; Su, Cheng-Yong; Li, Zhongshu; Chemical science 15 (2024) 5376–5384; doi:10.1039/d4sc00201f

data_1571082
_publ_section_title
;
 Sequential radical and cationic reactivity at separated sites within one
 molecule in solution.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              5376
_journal_page_last               5384
_journal_paper_doi               10.1039/d4sc00201f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C70 H92 N7 O2 P2, C32 H12 B F24'
_chemical_formula_sum            'C102 H104 B F24 N7 O2 P2'
_chemical_formula_weight         1988.67
_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             2023-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-12-16 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.6200(10)
_cell_angle_beta                 95.6430(10)
_cell_angle_gamma                92.8630(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4929(2)
_cell_length_b                   18.7651(3)
_cell_length_c                   22.0705(2)
_cell_measurement_reflns_used    52348
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9430
_cell_measurement_theta_min      2.1037
_cell_volume                     4917.25(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_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    -50.00  29.00   0.50    2.00    --  -44.84  46.00-172.00  158
  2  \w   -118.00 -26.00   0.50    2.00    --  -44.84 -46.00  38.00  184
  3  \w     27.00 118.00   0.50    2.00    --   44.84  46.00-172.00  182
  4  \w    -28.00  54.00   0.50    2.00    --   44.84 -46.00  38.00  164
  5  \w   -173.00 -81.00   0.50    7.00    -- -100.00 -46.00  38.00  184
  6  \w     87.00 178.00   0.50    7.00    --  105.85  46.00-172.00  182
  7  \w    -20.00  21.00   0.50    2.00    --   16.00 100.00-137.21   82
  8  \w    -11.00  22.00   0.50    2.00    --   24.00  99.00  52.28   66
  9  \w     -2.00  28.00   0.50    2.00    --   32.00  96.00 177.75   60
 10  \w     11.00  40.00   0.50    2.00    --   44.00  92.00 152.62   58
 11  \w     13.00  42.00   0.50    2.00    --   44.00  89.00  71.87   58
 12  \w     13.00  42.00   0.50    2.00    --   44.00  88.00-123.38   58
 13  \w   -123.00 -24.00   0.50    2.00    --  -44.84 -19.00  90.00  198
 14  \w   -120.00 -26.00   0.50    2.00    --  -44.84 -38.00  90.00  188
 15  \w     18.00  94.00   0.50    2.00    --   44.84-125.00-120.00  152
 16  \w    -27.00  71.00   0.50    2.00    --   44.84 -77.00 -90.00  196
 17  \w     27.00 120.00   0.50    2.00    --   44.84  38.00-180.00  186
 18  \w     16.00  41.00   0.50    2.00    --   48.00  90.00 -14.37   50
 19  \w     16.00  41.00   0.50    2.00    --   48.00  90.00 -46.01   50
 20  \w     16.00  41.00   0.50    2.00    --   48.00  90.00-120.26   50
 21  \w     31.00  56.00   0.50    2.00    --   56.00  75.00   1.80   50
 22  \w     61.00  86.00   0.50    2.00    --   56.00  75.00   1.80   50
 23  \w     32.00  58.00   0.50    2.00    --   56.00  77.00 -52.64   52
 24  \w     31.00  57.00   0.50    2.00    --   56.00  75.00 123.31   52
 25  \w     32.00  73.00   0.50    2.00    --   56.00  76.00  77.19   82
 26  \w     32.00  62.00   0.50    2.00    --   56.00  77.00  40.85   60
 27  \w     76.00 102.00   0.50    2.00    --   60.00  74.00 142.18   52
 28  \w     99.00 132.00   0.50    2.00    --   60.00  75.00 170.84   66
 29  \w     35.00  61.00   0.50    2.00    --   60.00  75.00 170.84   52
 30  \w     35.00  60.00   0.50    2.00    --   60.00  74.00 142.18   50
 31  \w    -66.00 -38.00   0.50    2.00    --  -64.00 -77.00 -12.04   56
 32  \w   -110.00 -77.00   0.50    2.00    --  -64.00 -77.00 -12.04   66
 33  \w    -66.00 -38.00   0.50    2.00    --  -64.00 -76.00 -72.64   56
 34  \w   -137.00-108.00   0.50    2.00    --  -64.00 -76.00 -72.64   58
 35  \w    -83.00 -38.00   0.50    2.00    --  -64.00 -76.00-173.85   90
 36  \w    108.00 133.00   0.50    2.00    --   64.00  74.00-171.65   50
 37  \w     39.00  65.00   0.50    2.00    --   64.00  74.00-171.65   52
 38  \w    -72.00 -46.00   0.50    2.00    --  -68.00 -72.00-139.22   52
 39  \w    -69.00 -43.00   0.50    2.00    --  -68.00 -74.00-117.83   52
 40  \w    -71.00 -45.00   0.50    2.00    --  -68.00 -73.00-153.22   52
 41  \w    -69.00 -43.00   0.50    2.00    --  -68.00 -75.00 -93.18   52
 42  \w    -69.00 -43.00   0.50    2.00    --  -68.00 -74.00  95.20   52
 43  \w    -80.00 -46.00   0.50    2.00    --  -72.00 -77.00 167.02   68
 44  \w    -74.00 -46.00   0.50    2.00    --  -72.00 -77.00-173.38   56
 45  \w    -71.00 -46.00   0.50    2.00    --  -72.00 -77.00 -55.05   50
 46  \w    -71.00 -46.00   0.50    2.00    --  -72.00 -76.00  77.60   50
 47  \w    -72.00 -46.00   0.50    2.00    --  -72.00 -77.00  46.57   52
 48  \w   -143.00-117.00   0.50    2.00    --  -72.00 -76.00  77.60   52
 49  \w    -77.00 -51.00   0.50    7.00    --  -76.00 -74.00  18.61   52
 50  \w    -77.00 -51.00   0.50    7.00    --  -76.00 -76.00 -86.73   52
 51  \w    -75.00 -50.00   0.50    7.00    --  -76.00 -76.00 130.67   50
 52  \w    -77.00 -51.00   0.50    7.00    --  -76.00 -75.00-149.82   52
 53  \w    -83.00 -51.00   0.50    7.00    --  -76.00 -75.00 -24.74   64
 54  \w   -115.00 -51.00   0.50    7.00    --  -76.00 -74.00   0.90  128
 55  \w    -84.00 -58.00   0.50    7.00    --  -80.00 -73.00  34.93   52
 56  \w    -79.00 -54.00   0.50    7.00    --  -80.00 -76.00 107.76   50
 57  \w    -96.00 -55.00   0.50    7.00    --  -80.00 -75.00 -41.18   82
 58  \w   -156.00-131.00   0.50    7.00    --  -84.00 -73.00-170.30   50
 59  \w    -86.00 -60.00   0.50    7.00    --  -84.00 -73.00-100.05   52
 60  \w    -87.00 -61.00   0.50    7.00    --  -84.00 -74.00 -62.78   52
 61  \w   -152.00-126.00   0.50    7.00    --  -84.00 -73.00-100.05   52
 62  \w    -85.00 -59.00   0.50    7.00    --  -84.00 -75.00  57.44   52
 63  \w    -90.00 -60.00   0.50    7.00    --  -84.00 -73.00-170.30   60
 64  \w    -85.00 -59.00   0.50    7.00    --  -84.00 -75.00 151.85   52
 65  \w    -84.00 -58.00   0.50    7.00    --  -84.00 -76.00  83.38   52
 66  \w   -151.00-118.00   0.50    7.00    --  -84.00 -76.00  83.38   66
 67  \w    -86.00 -60.00   0.50    7.00    --  -84.00 -73.00 163.32   52
 68  \w    -88.00 -63.00   0.50    7.00    --  -88.00 -75.00-104.85   50
 69  \w    -89.00 -64.00   0.50    7.00    --  -88.00 -72.00 125.22   50
 70  \w   -150.00-109.00   0.50    7.00    --  -88.00 -72.00 125.22   82
 71  \w   -133.00-108.00   0.50    7.00    --  -88.00 -75.00-104.85   50
 72  \w    -89.00 -64.00   0.50    7.00    --  -88.00 -73.00-142.69   50
 73  \w    -91.00 -65.00   0.50    7.00    --  -88.00 -75.00   8.83   52
 74  \w    -91.00 -65.00   0.50    7.00    --  -88.00 -75.00  31.54   52
 75  \w    -89.00 -63.00   0.50    7.00    --  -88.00 -75.00  16.98   52
 76  \w    -90.00 -62.00   0.50    7.00    --  -88.00 -76.00 -44.20   56
 77  \w    -90.00 -64.00   0.50    7.00    --  -88.00 -74.00  79.06   52
 78  \w    -93.00 -67.00   0.50    7.00    --  -92.00 -74.00-116.61   52
 79  \w   -134.00-108.00   0.50    7.00    --  -92.00 -74.00-116.61   52
 80  \w    -95.00 -69.00   0.50    7.00    --  -92.00 -72.00  56.01   52
 81  \w   -119.00 -66.00   0.50    7.00    --  -92.00 -76.00 113.14  106
 82  \w    -99.00 -66.00   0.50    7.00    --  -92.00 -77.00   1.07   66
 83  \w   -161.00 -72.00   0.50    7.00    --  -96.00 -75.00 -65.71  178
 84  \w   -163.00 -70.00   0.50    7.00    --  -96.00 -77.00-159.64  186
 85  \w    -99.00 -74.00   0.50    7.00    --  -96.00 -68.00  75.99   50
 86  \w   -168.00-113.00   0.50    7.00    --  -96.00 -68.00  75.99  110
 87  \w   -168.00 -70.00   0.50    7.00    --  -96.00 -77.00 -19.14  196
 88  \w   -105.00 -70.00   0.50    7.00    --  -96.00 -77.00 -58.36   70
 89  \w   -150.00-116.00   0.50    7.00    --  -96.00 -77.00 -58.36   68
 90  \w   -169.00-119.00   0.50    7.00    -- -100.00 -76.00  49.78  100
 91  \w   -116.00 -77.00   0.50    7.00    -- -100.00 -76.00   4.32   78
 92  \w   -162.00 -74.00   0.50    7.00    -- -100.00 -77.00 -68.50  176
 93  \w   -105.00 -78.00   0.50    7.00    -- -100.00 -72.00 -44.15   54
 94  \w    -58.00 -30.00   0.50    7.00    -- -100.00  61.00 -90.00   56
 95  \w   -112.00 -77.00   0.50    7.00    -- -100.00 -71.00  28.83   70
 96  \w   -173.00-126.00   0.50    7.00    -- -100.00 -71.00  28.83   94
 97  \w   -169.00 -78.00   0.50    7.00    -- -100.00 -70.00 137.35  182
 98  \w   -163.00 -74.00   0.50    7.00    -- -100.00 -77.00-180.00  178
 99  \w   -104.00 -78.00   0.50    7.00    -- -100.00 -75.00  64.06   52
100  \w   -173.00 -76.00   0.50    7.00    -- -100.00 -74.00 159.88  194
101  \w   -173.00-113.00   0.50    7.00    -- -100.00 -75.00  64.06  120
102  \w   -172.00 -75.00   0.50    7.00    -- -100.00 -75.00  14.85  194
103  \w   -172.00 -77.00   0.50    7.00    -- -100.00 -76.00 -24.85  190
104  \w   -148.00 -78.00   0.50    7.00    -- -100.00 -67.00-144.50  140
105  \w   -158.00 -75.00   0.50    7.00    -- -100.00 -77.00 111.61  166
106  \w   -172.00 -77.00   0.50    7.00    -- -100.00 -75.00-145.63  190
107  \w   -170.00 -75.00   0.50    7.00    -- -100.00 -77.00 -90.00  190
108  \w    -90.00 -29.00   0.50    7.00    -- -100.00  77.00  90.00  122
109  \w   -115.00 -74.00   0.50    7.00    -- -100.00 -76.00  49.78   82
110  \w     65.00 112.00   0.50    7.00    --  105.85-125.00  30.00   94
111  \w     34.00  73.00   0.50    7.00    --  105.85 -61.00  30.00   78
112  \w     34.00  64.00   0.50    7.00    --  105.85 -61.00 -30.00   60
113  \w     40.00  92.00   0.50    7.00    --  105.85 -94.00-150.00  104
114  \w     49.00 112.00   0.50    7.00    --  105.85-125.00-180.00  126
115  \w     37.00 112.00   0.50    7.00    --  105.85-125.00 150.00  150
116  \w     43.00 112.00   0.50    7.00    --  105.85-125.00   0.00  138
117  \w     47.00 111.00   0.50    7.00    --  105.85-125.00 -30.00  128
118  \w     36.00 111.00   0.50    7.00    --  105.85-125.00 -90.00  150
119  \w     67.00  99.00   0.50    7.00    --  105.85-125.00 120.00   64
120  \w     37.00 110.00   0.50    7.00    --  105.85-125.00  60.00  146
121  \w     76.00  88.50   0.50    7.00    --  105.85 -77.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0858584000
_diffrn_orient_matrix_UB_12      -0.0564414000
_diffrn_orient_matrix_UB_13      -0.0163354000
_diffrn_orient_matrix_UB_21      -0.0512965000
_diffrn_orient_matrix_UB_22      -0.0465865000
_diffrn_orient_matrix_UB_23      0.0385066000
_diffrn_orient_matrix_UB_31      -0.0738626000
_diffrn_orient_matrix_UB_32      -0.0451004000
_diffrn_orient_matrix_UB_33      -0.0602606000
_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  0.0974
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            160084
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.779
_diffrn_reflns_theta_min         2.104
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1527
_refine_ls_number_reflns         19570
_refine_ls_number_restraints     290
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0953
_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^)+(0.1606P)^2^+5.7282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.2913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13650
_reflns_number_total             19570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00201f2.cif
_cod_data_source_block           6_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1571075--1571082.cif.'
_cod_database_code               1571082
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     CHO
_shelx_estimated_absorpt_t_max   0.834
_shelx_estimated_absorpt_t_min   0.788
_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
 C90-C87 = C81-C77
 1.5 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq, Uanis(C03K) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C03U)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(F27) \\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(C104)
\\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F10) \\sim Ueq,
Uanis(F9) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(F8) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C111) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C105)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(C102) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C81) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F4) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(F25) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F23) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F33)
\\sim Ueq, Uanis(F31) \\sim Ueq, Uanis(F22) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: H57(0.5) H57A(0.5) C39(0.5) H39(0.5) C38(0.5) H38(0.5) C37(0.5)
 C36(0.5) C41(0.5) C40(0.5) H40(0.5) C42(0.5) H42(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) H43C(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C45(0.5) H45(0.5)
 C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5)
 C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
 C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C037(0.5) H03A(0.5) H03B(0.5) H03C(0.5)
 C106(0.5) H10M(0.5) H10N(0.5) H10O(0.5) C107(0.5) H10J(0.5) H10K(0.5)
 H10L(0.5) C115(0.5) H115(0.5) C116(0.5) H116(0.5) C108(0.5) H108(0.5)
 C103(0.5) H103(0.5) C118(0.5) C121(0.5) C113(0.5) C119(0.5) H11D(0.5)
 H11E(0.5) H11F(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5)
 F11(0.5) F12(0.5) F22(0.5) F23(0.5) F24(0.5) C65(0.5) C83(0.5) C88(0.5)
 H88(0.5) C87(0.5) C86(0.5) H86(0.5) C85(0.5) C84(0.5) H84(0.5) C89(0.5)
 C90(0.5) F25(0.5) F26(0.5) F27(0.5) F28(0.5) F29(0.5) F30(0.5) F31(0.5)
 F32(0.5) F33(0.5) F34(0.5) F35(0.5) F36(0.5) C104(0.5) C105(0.5) C110(0.5)
 C111(0.5) C109(0.5) H109(0.5) C120(0.5) C117(0.5) H117(0.5) C112(0.5)
 C114(0.5) H114(0.5)
5.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C54(H54), C57(H57), C57(H57A), C97(H97), C100(H100),
 C42(H42), C45(H45), C03K(H03K), C115(H115)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B), C48(H48A,H48B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23),
 C24(H24), C50(H50), C51(H51), C53(H53), C93(H93), C94(H94), C95(H95), C39(H39),
  C38(H38), C40(H40), C116(H116), C108(H108), C103(H103), C60(H60), C62(H62),
 C64(H64), C67(H67), C69(H69), C71(H71), C76(H76), C78(H78), C80(H80), C88(H88),
  C86(H86), C84(H84), C109(H109), C117(H117), C114(H114)
5.d Fitted hexagon refined as free rotating group:
 C39(C38,C37,C36,C41,C40), C116(C108,C103,C118,C121,C113), C83(C88,C87,C86,C85,
 C84), C111(C109,C120,C117,C112,C114)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C03U(H03D,H03E,H03F), C33(H33A,H33B,H33C), C037(H03A,H03B,H03C),
 C106(H10M,H10N,H10O), C107(H10J,H10K,H10L), C119(H11D,H11E,H11F)
;
_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 2.117
_oxdiff_exptl_absorpt_empirical_full_min 0.522