Isoflavones and Rotenoids from the Leaves of Millettia oblata ssp. teitensis.
Deyou, Tsegaye; Marco, Makungu; Heydenreich, Matthias; Pan, Fangfang; Gruhonjic, Amra; Fitzpatrick, Paul A.; Koch, Andreas; Derese, Solomon; Pelletier, Jerry; Rissanen, Kari; Yenesew, Abiy; Erdélyi, Máté; Journal of natural products 80 (2017) 2060–2066; doi:10.1021/acs.jnatprod.7b00255

data_1546959
_publ_section_title
;
 Isoflavones and Rotenoids from the Leaves of Millettia oblata ssp.
 teitensis.
;
_journal_issue                   7
_journal_name_full               'Journal of natural products'
_journal_page_first              2060
_journal_page_last               2066
_journal_paper_doi               10.1021/acs.jnatprod.7b00255
_journal_volume                  80
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H14 O6'
_chemical_formula_sum            'C18 H14 O6'
_chemical_formula_weight         326.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.19667(5)
_cell_length_b                   13.40708(9)
_cell_length_c                   42.3221(3)
_cell_measurement_reflns_used    37995
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.5360
_cell_measurement_theta_min      3.8780
_cell_volume                     2948.67(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   14.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9013   57.0000    0.0000 53

  2 omega   15.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9013   57.0000 -120.0000 58

  3 omega  121.00  177.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   74.0000 -133.1849 56

  4 omega  144.00  177.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -90.0000 33

  5 omega  150.00  176.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   67.0000  -46.1026 26

  6 omega  145.00  175.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -60.0000 30

  7 omega  146.00  172.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -60.0000 26

  8 omega  138.00  169.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -30.0000 31

  9 omega  135.00  169.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   30.0000 34

 10 omega  152.00  178.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000   30.0000 26

 11 omega  146.00  172.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   90.0000 26

 12 omega  153.00  178.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  120.0000 25

 13 omega  146.00  176.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  150.0000 30

 14 omega  146.00  174.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   54.0000  106.2996 28

 15 omega  133.00  159.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 26

 16 omega  125.00  151.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000    0.0000 26

 17 omega  123.00  175.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   30.0000 52

 18 omega  128.00  172.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   69.0000  111.7616 44

 19 omega  123.00  175.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000   90.0000 52

 20 omega  121.00  174.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   60.0000 53

 21 omega  117.00  146.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  120.0000 29

 22 omega   86.00  112.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   30.0000 26

 23 omega  111.00  173.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000    0.0000 62

 24 omega  130.00  156.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -60.0000 26

 25 omega  129.00  178.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   70.0000 -115.3497 49

 26 omega  133.00  161.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -180.0000 28

 27 omega  124.00  163.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   76.0000 -103.8712 39

 28 omega  123.00  178.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -150.0000 55

 29 omega  121.00  148.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000 -154.9007 27

 30 omega  122.00  148.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000 -120.0000 26

 31 omega   88.00  118.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -60.0000 30

 32 omega   83.00  109.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -30.0000 26

 33 omega   85.00  129.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   67.0000  -46.1026 44

 34 omega   83.00  123.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000   30.0000 40

 35 omega   86.00  116.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   90.0000 30

 36 omega   81.00  106.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   69.0000  111.7616 25

 37 omega   84.00  125.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   54.0000  106.2996 41

 38 omega   86.00  132.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 46

 39 omega   86.00  139.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000    0.0000 53

 40 omega   86.00  137.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -60.0000 51

 41 omega   80.00  106.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   74.0000 -133.1849 26

 42 omega   81.00  114.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   70.0000 -115.3497 33

 43 omega   83.00  134.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   59.0000 -142.6054 51

 44 omega   83.00  120.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000 -120.0000 37

 45 omega   86.00  116.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -180.0000 30

 46 omega   83.00  109.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000 -180.0000 26

 47 omega   83.00  109.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000 -154.9007 26

 48 omega   79.00  114.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -150.0000 35

 49 omega   79.00  176.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -180.0000 97

 50 omega   79.00  105.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -30.0000 26

 51 omega   83.00  148.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -60.0000 65

 52 omega   83.00  145.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000   60.0000 62

 53 omega   79.00  105.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  120.0000 26

 54 omega   83.00  112.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000   90.0000 29

 55 omega   83.00  132.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  120.0000 49

 56 omega   82.00  176.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   66.0000  163.0090 94

 57 omega   92.00  118.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9013   77.0000  120.0000 26

 58 omega   79.00  105.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   60.0000 26

 59 omega   79.00  105.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   90.0000 26

 60 omega   79.00  105.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   30.0000 26

 61 omega   83.00  109.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000    0.0000 26

 62 omega   79.00  116.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -60.0000 37

 63 omega   79.00  105.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000    0.0000 26

 64 omega   79.00  109.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -90.0000 30

 65 omega   79.00  105.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -120.0000 26

 66 omega   80.00  105.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   76.0000 -103.8712 25

 67 omega   44.00  102.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -49.0000 -147.5477 58

 68 omega   70.00  106.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -120.0000 36

 69 omega   90.00  116.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 26

 70 omega   80.00  107.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 27

 71 omega   77.00  103.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   30.0000 26

 72 omega  105.00  140.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000    0.0000 35

 73 omega   74.00  101.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   90.0000 27

 74 omega   79.00  108.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 29

 75 omega   84.00  109.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  150.0000 25

 76 omega   72.00   99.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  120.0000 27

 77 omega   65.00  133.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  120.0000 68

 78 omega   56.00   86.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000    0.0000 30

 79 omega   47.00   73.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 26

 80 omega   49.00  109.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   30.0000 60

 81 omega   53.00   89.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 36

 82 omega   62.00  133.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -150.0000 71

 83 omega   46.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9013 -129.0000 -144.0000 29

 84 omega   27.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9013 -125.0000    0.0000 26

 85 omega   52.00   94.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9013 -125.0000   60.0000 42

 86 omega   40.00   66.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  120.0000 26

 87 omega   38.00   76.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  150.0000 38

 88 omega   40.00   67.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   90.0000 27

 89 omega   40.00   73.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 33

 90 omega   41.00   68.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   30.0000 27

 91 omega   40.00   66.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 26

 92 omega   33.00   59.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -120.0000 26

 93 omega    9.00   81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9013   77.0000   60.0000 72

 94 omega    9.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9013   77.0000  120.0000 44

 95 omega   83.00  127.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  150.0000 44

 96 omega  -38.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -77.0000  -60.0000 26

 97 omega  -66.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -77.0000 -120.0000 55

 98 omega  -81.00  -55.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -77.0000  -60.0000 26

 99 omega -129.00   37.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013    0.0000 -120.0000 166

100 omega  -49.00   33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000   60.0000 82

101 omega  -49.00   21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000  -60.0000 70

102 omega -108.00   -9.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -77.0000  150.0000 99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0176606000
_diffrn_orient_matrix_UB_12      0.1093465000
_diffrn_orient_matrix_UB_13      0.0109811000
_diffrn_orient_matrix_UB_21      -0.0076188000
_diffrn_orient_matrix_UB_22      -0.0348638000
_diffrn_orient_matrix_UB_23      0.0346746000
_diffrn_orient_matrix_UB_31      0.2957878000
_diffrn_orient_matrix_UB_32      0.0056380000
_diffrn_orient_matrix_UB_33      0.0015580000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            74051
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.883
_diffrn_reflns_theta_min         3.458
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.0903
_exptl_crystal_size_min          0.0558
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 2511 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.7148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6092
_reflns_number_total             6232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np7b00255_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;

2019-03-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C18 H14 O6)'
_cod_original_formula_sum        'C36 H28 O12'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     652.58
_cod_database_code               1546959
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C18 H20 O6'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C25(H25), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B), C28(H28A,H28B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C13(H13), C16(H16), C20(H20), C23(H23), C24(H24),
 C31(H31), C34(H34)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'