Enantioselective nickel-catalyzed arylative intramolecular 1,4-allylations.
Nguyen, Thi Le Nhon; Incerti-Pradillos, Celia A; Lewis, William; Lam, Hon Wai; Chemical communications (Cambridge, England) 54 (2018) 5622–5625; doi:10.1039/c8cc03204a

data_7121617
_publ_section_title
;
 Enantioselective nickel-catalyzed arylative intramolecular
 1,4-allylations.
;
_journal_issue                   44
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5622
_journal_page_last               5625
_journal_paper_doi               10.1039/c8cc03204a
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H25 N O3 S'
_chemical_formula_sum            'C24 H25 N O3 S'
_chemical_formula_weight         407.51
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-08-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-10 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                77.695(3)
_cell_angle_beta                 82.174(2)
_cell_angle_gamma                84.301(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3029(3)
_cell_length_b                   10.9797(3)
_cell_length_c                   12.3088(3)
_cell_measurement_reflns_used    63122
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.5870
_cell_measurement_theta_min      3.6600
_cell_volume                     1083.25(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41n (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41n (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41n (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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    131.00 167.00   2.00    2.00    --  103.95  45.00 120.00   18
  2  \w    101.00 127.00   2.00    2.00    --  103.95  45.00 120.00   13
  3  \w     32.00 122.00   2.00    2.00    --  103.95 -77.00 -60.00   45
  4  \w     70.00 100.00   2.00    2.00    --  103.95-125.00-180.00   15
  5  \w     50.00 106.00   2.00    2.00    --  103.95-125.00-120.00   28
  6  \w     66.00 122.00   2.00    2.00    --  103.95-125.00 -60.00   28
  7  \w     62.00 108.00   2.00    2.00    --  103.95 -94.00  60.00   23
  8  \w     36.00  84.00   2.00    2.00    --  103.95 -45.00  90.00   24
  9  \w     36.00  82.00   2.00    2.00    --  103.95 -45.00  30.00   23
 10  \w     32.00  84.00   2.00    2.00    --  103.95 -30.00 -60.00   26
 11  \w     83.00 171.00   2.00    2.00    --  103.95  30.00-150.00   44
 12  \w     70.00 116.00   2.00    2.00    --   43.31 170.00-179.00   23
 13  \w     20.00 112.00   2.00    2.00    --   43.31  57.00   0.00   46
 14  \w     35.00  91.00   2.00    2.00    --  103.95 -45.00-180.00   28
 15  \w     47.00 115.00   2.00    2.00    --  103.95 -15.00-180.00   34
 16  \w     27.00  53.00   2.00    2.00    --  103.95 -94.00  60.00   13
 17  \w    -25.00  67.00   2.00    2.00    --   43.31 -57.00-150.00   46
 18  \w    -63.00  15.00   2.00    2.00    --  -43.31  57.00 150.00   39
 19  \w    -56.00 -24.00   2.00    2.00    --  -43.31 -38.00 -30.00   16
 20  \w     13.00  69.00   2.00    2.00    --   43.31  77.00 -60.00   28
 21  \w     13.00 103.00   2.00    2.00    --   43.31  77.00 120.00   45
 22  \w     -6.00  56.00   2.00    2.00    --   43.31 -57.00 -60.00   31
 23  \w     13.00 111.00   2.00    2.00    --   43.31  77.00-150.00   49
 24  \w     13.00  69.00   2.00    2.00    --   43.31  77.00  30.00   28
 25  \w     80.00 106.00   2.00    2.00    --  103.95  61.00  90.00   13
 26  \w    132.00 176.00   2.00    2.00    --  103.95  77.00 -60.00   22
 27  \w     74.00 100.00   2.00    2.00    --  103.95  77.00-180.00   13
 28  \w    141.00 167.00   2.00    2.00    --  103.95  61.00 -30.00   13
 29  \w     79.00 129.00   2.00    2.00    --  103.95  61.00 -30.00   25
 30  \w     79.00 123.00   2.00    2.00    --  103.95  61.00  60.00   22
 31  \w     79.00 113.00   2.00    2.00    --  103.95  61.00  30.00   17
 32  \w     75.00 105.00   2.00    2.00    --  103.95  77.00  90.00   15
 33  \w     82.00 170.00   2.00    2.00    --  103.95  61.00   0.00   44
 34  \w     82.00 164.00   2.00    2.00    --  103.95  61.00 -90.00   41
 35  \w     82.00 108.00   2.00    2.00    --  103.95  61.00-120.00   13
 36  \w     74.00 100.00   2.00    2.00    --  103.95  77.00 -90.00   13
 37  \w     74.00 100.00   2.00    2.00    --  103.95  77.00  60.00   13
 38  \w     74.00 100.00   2.00    2.00    --  103.95  77.00 -30.00   13
 39  \w     74.00 100.00   2.00    2.00    --  103.95  77.00   0.00   13
 40  \w     74.00 100.00   2.00    2.00    --  103.95  77.00 -60.00   13
 41  \w     74.00 106.00   2.00    2.00    --  103.95  77.00 150.00   16
 42  \w     74.00 100.00   2.00    2.00    --  103.95  77.00-150.00   13
 43  \w     74.00 110.00   2.00    2.00    --  103.95  77.00-120.00   18
 44  \w    113.00 161.00   2.00    2.00    --  103.95  77.00-120.00   24
 45  \w     80.00 108.00   2.00    2.00    --  103.95  61.00-180.00   14
 46  \w     80.00 142.00   2.00    2.00    --  103.95  61.00 -60.00   31
 47  \w     79.00 105.00   2.00    2.00    --  103.95  61.00 150.00   13
 48  \w     79.00 105.00   2.00    2.00    --  103.95  61.00-150.00   13
 49  \w     78.00 128.00   2.00    2.00    --  103.95  62.00  43.68   25
 50  \w     76.00 102.00   2.00    2.00    --  103.95  70.00 120.87   13
 51  \w    -49.00 -21.00   2.00    2.00    --  -43.31 -38.00 120.00   14
 52  \w     77.00 113.00   2.00    2.00    --  104.50  68.00-113.93   18
 53  \w     37.00  65.00   2.00    2.00    --  104.50 -45.00 -60.00   14
 54  \w    116.00 156.00   2.00    2.00    --  104.50  65.00-142.13   20
 55  \w     79.00 113.00   2.00    2.00    --  104.50  61.00 152.00   17
 56  \w    127.00 153.00   2.00    2.00    --  104.50  61.00 152.00   13
 57  \w     40.00  66.00   2.00    2.00    --  104.50-125.00-180.00   13
 58  \w     93.00 119.00   2.00    2.00    --  104.50-125.00-180.00   13
 59  \w     34.00  60.00   2.00    2.00    --  104.50-125.00  60.00   13
 60  \w     81.00 121.00   2.00    2.00    --  104.50-125.00  60.00   20
 61  \w     39.00  85.00   2.00    2.00    --  104.50-125.00 -30.00   23
 62  \w     92.00 118.00   2.00    2.00    --  104.50-125.00 -30.00   13
 63  \w     35.00  71.00   2.00    2.00    --  104.50 -61.00  90.00   18
 64  \w     82.00 108.00   2.00    2.00    --  104.50 -61.00  90.00   13
 65  \w     79.00 113.00   2.00    2.00    --  104.50  65.00-142.13   17
 66  \w     69.00  97.00   2.00    2.00    --  104.50 -94.00-150.00   14
 67  \w     80.00 124.00   2.00    2.00    --  104.50  61.00 120.00   22
 68  \w     51.00  77.00   2.00    2.00    --  104.50 -61.00   0.00   13
 69  \w     89.00 123.00   2.00    2.00    --  104.50 -61.00   0.00   17
 70  \w     74.00 100.00   2.00    2.00    --  104.50  77.00  30.00   13
 71  \w    144.00 172.00   2.00    2.00    --  104.50  77.00  30.00   14
 72  \w     75.00 141.00   2.00    2.00    --  104.50  77.00 120.00   33
 73  \w     84.00 130.00   2.00    2.00    --  104.50  45.00 -30.00   23
 74  \w     40.00  82.00   2.00    2.00    --  104.50 -45.00 120.00   21
 75  \w     43.00  71.00   2.00    2.00    --  104.50-125.00   0.00   14
 76  \w     85.00 111.00   2.00    2.00    --  104.50-125.00   0.00   13
 77  \w    142.00 168.00   2.00    2.00    --  104.50  68.00   1.00   13
 78  \w    104.00 154.00   2.00    2.00    --  104.50  30.00 -90.00   25
 79  \w    116.00 160.00   2.00    2.00    --  104.50 125.00   0.00   22
 80  \w     75.00 103.00   2.00    2.00    --  104.50 -77.00  60.00   14
 81  \w     43.00  69.00   2.00    2.00    --  104.50-125.00-150.00   13
 82  \w     93.00 119.00   2.00    2.00    --  104.50-125.00-150.00   13
 83  \w     85.00 115.00   2.00    2.00    --  104.50  15.00  90.00   15
 84  \w    124.00 174.00   2.00    2.00    --  104.50  15.00  90.00   25
 85  \w     38.00  64.00   2.00    2.00    --  104.50 -61.00 -90.00   13
 86  \w     79.00 117.00   2.00    2.00    --  104.50 -61.00 -90.00   19
 87  \w     83.00 119.00   2.00    2.00    --  104.50  45.00   0.00   18
 88  \w    128.00 162.00   2.00    2.00    --  104.50  45.00   0.00   17
 89  \w     78.00 120.00   2.00    2.00    --  104.50  68.00   1.00   21
 90  \w    116.00 142.00   2.00    2.00    --  104.50  76.00  49.15   13
 91  \w     75.00 101.00   2.00    2.00    --  104.50  74.00  81.25   13
 92  \w    117.00 143.00   2.00    2.00    --  104.50  74.00  81.25   13
 93  \w     74.00 108.00   2.00    2.00    --  104.50  79.00-172.37   17
 94  \w    126.00 152.00   2.00    2.00    --  104.50  79.00-172.37   13
 95  \w     85.00 137.00   2.00    2.00    --  104.50  45.00 -60.00   26
 96  \w     75.00 101.00   2.00    2.00    --  104.50  76.00  49.15   13
 97  \w     19.00 113.00   2.00    2.00    --   43.31  57.00-120.00   47
 98  \w    -31.00 117.00   2.00    2.00    --   43.31   0.00-150.00   74
 99  \w    -31.00 117.00   2.00    2.00    --   43.31   0.00 -60.00   74
100  \w    -31.00 117.00   2.00    2.00    --   43.31   0.00  90.00   74
101  \w     19.00 113.00   2.00    2.00    --   43.31  57.00 120.00   47
102  \w    -31.00 117.00   2.00    2.00    --   43.31   0.00-180.00   74
103  \w    -31.00 117.00   2.00    2.00    --   43.31   0.00  30.00   74
104  \w    -31.00 117.00   2.00    2.00    --   43.31   0.00   0.00   74
105  \w     19.00 113.00   2.00    2.00    --   43.31  57.00 -90.00   47
106  \w    -31.00 117.00   2.00    2.00    --   43.31   0.00-120.00   74
107  \w    -31.00 117.00   2.00    2.00    --   43.31   0.00 120.00   74
108  \w    -31.00 117.00   2.00    2.00    --   43.31   0.00 -90.00   74
109  \w    -31.00 117.00   2.00    2.00    --   43.31   0.00  60.00   74
110  \w    -31.00 117.00   2.00    2.00    --   43.31   0.00 -30.00   74
111  \w     21.00 113.00   2.00    2.00    --   43.31  38.00   0.00   46
112  \w     23.00 109.00   2.00    2.00    --  104.50 -94.00-120.00   43
113  \w     36.00  98.00   2.00    2.00    --  104.50 -45.00 150.00   31
114  \w     36.00  98.00   2.00    2.00    --  104.50 -45.00   0.00   31
115  \w     32.00  90.00   2.00    2.00    --  104.50 -30.00  60.00   29
116  \w     30.00 178.00   2.00    2.00    --  104.50   0.00 -90.00   74
117  \w     30.00 178.00   2.00    2.00    --  104.50   0.00-120.00   74
118  \w     27.00 141.00   2.00    2.00    --  104.50 -15.00  60.00   57
119  \w     76.00 178.00   2.00    2.00    --  104.50  85.00   2.72   51
120  \w     32.00  90.00   2.00    2.00    --  104.50 -30.00   0.00   29
121  \w     30.00 178.00   2.00    2.00    --  104.50   0.00   0.00   74
122  \w     36.00  98.00   2.00    2.00    --  104.50 -45.00-180.00   31
123  \w     74.00 176.00   2.00    2.00    --  104.50  76.00  49.15   51
124  \w     75.00 177.00   2.00    2.00    --  104.50  80.00 -58.65   51
125  \w     73.00 175.00   2.00    2.00    --  104.50 125.00 150.00   51
126  \w     23.00 109.00   2.00    2.00    --  104.50 -94.00  30.00   43
127  \w     74.00 176.00   2.00    2.00    --  104.50  77.00 -90.00   51
128  \w     74.00 176.00   2.00    2.00    --  104.50  77.00-120.00   51
129  \w     75.00 175.00   2.00    2.00    --  104.50  74.00 -76.90   50
130  \w     79.00 173.00   2.00    2.00    --  104.50  61.00 -90.00   47
131  \w     75.00 175.00   2.00    2.00    --  104.50  74.00  12.37   50
132  \w     81.00 173.00   2.00    2.00    --  104.50  48.00-138.39   46
133  \w     82.00 172.00   2.00    2.00    --  104.50  45.00  90.00   45
134  \w     77.00 177.00   2.00    2.00    --  104.50  86.00 119.68   50
135  \w     78.00 174.00   2.00    2.00    --  104.50  65.00  99.35   48
136  \w     82.00 172.00   2.00    2.00    --  104.50  45.00  30.00   45
137  \w     74.00 176.00   2.00    2.00    --  104.50  77.00  60.00   51
138  \w     75.00 177.00   2.00    2.00    --  104.50  81.00-133.04   51
139  \w     82.00 172.00   2.00    2.00    --  104.50  45.00 -90.00   45
140  \w     74.00 176.00   2.00    2.00    --  104.50  78.00 121.03   51
141  \w     30.00 178.00   2.00    2.00    --  104.50   0.00-180.00   74
142  \w     30.00 178.00   2.00    2.00    --  104.50   0.00-150.00   74
143  \w     82.00 172.00   2.00    2.00    --  104.50  45.00-180.00   45
144  \w     33.00 121.00   2.00    2.00    --  104.50-125.00 150.00   44
145  \w     30.00 178.00   2.00    2.00    --  104.50   0.00 -60.00   74
146  \w     30.00 178.00   2.00    2.00    --  104.50   0.00 -30.00   74
147  \w     33.00 121.00   2.00    2.00    --  104.50-125.00-120.00   44
148  \w     30.00 178.00   2.00    2.00    --  104.50   0.00  30.00   74
149  \w     82.00 172.00   2.00    2.00    --  104.50  45.00-150.00   45
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Titan S2'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0107011000
_diffrn_orient_matrix_UB_12      -0.0014042000
_diffrn_orient_matrix_UB_13      0.1261957000
_diffrn_orient_matrix_UB_21      0.1765525000
_diffrn_orient_matrix_UB_22      0.0383743000
_diffrn_orient_matrix_UB_23      -0.0162146000
_diffrn_orient_matrix_UB_31      -0.0630713000
_diffrn_orient_matrix_UB_32      0.1387754000
_diffrn_orient_matrix_UB_33      -0.0213425000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            72705
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.666
_diffrn_reflns_theta_min         3.701
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41n (Rigaku Oxford Diffraction, 2015)
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    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_recrystallization_method
'crystallised by diffusion of petroleum ether vapour into an ethyl acetate solution of the compound'
_exptl_crystal_size_max          1.139
_exptl_crystal_size_mid          0.861
_exptl_crystal_size_min          0.375
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.050(14)
_refine_ls_extinction_coef       0.0272(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8217
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0483
_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^)+(0.1094P)^2^+0.1876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                8203
_reflns_number_total             8217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03204a2.cif
_cod_data_source_block           tlnnlb
_cod_depositor_comments
'Adding full bibliography for 7121617--7121623.cif.'
_cod_database_code               7121617
_nottingham_internal_coll_name   TLNNLB
_nottingham_internal_coll_number 16574
_nottingham_internal_coll_client TLNN/HWL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 2.00'
_nottingham_internal_coll_frame_width 'in, 2.00'
_nottingham_internal_coll_user   pczwl
_nottingham_internal_coll_date   19/10/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_process_date 10/11/2016
_nottingham_internal_process_user pczwl
_nottingham_internal_solution_date 10/11/2016
_nottingham_internal_solution_user pczwl
_nottingham_internal_refinement_date 10/11/2016
_nottingham_internal_refinement_user pczwl
_nottingham_internal_validation_date 24/8/2017
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 24/8/2017
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C24 H23 N O3 S'
_chemical_oxdiff_usercomment
'TLNNLB #16574 GVA-1084 IN FOMBLIN FILM ON MICROMOUNT FOR TLNN/HWL'
_shelx_estimated_absorpt_t_max   0.600
_shelx_estimated_absorpt_t_min   0.276
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.950(14)
 0.050(14)
2. 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
3.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C34(H34), C35(H35)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C10(H10a,H10b), C36(H36a,H36b), C40(H40a,H40b)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24),
 C25(H25), C27(H27), C28(H28), C37(H37), C38(H38), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C54(H54), C55(H55), C57(H57), C58(H58)
3.d X=CH2 refined with riding coordinates:
 C14(H14a,H14b), C44(H44a,H44b)
3.e Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C29(H29a,H29b,H29c), C42(H42a,H42b,H42c), C59(H59a,H59b,
 H59c)
;
_shelx_res_checksum              35538
_olex2_date_sample_data_collection 2016-10-19
_olex2_date_sample_submission    2016-10-18
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_original_sample_id NH152
_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 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.547