Zinc borylation and reduction by a diborane(4) species <i>via</i> B-O bond formation.
Griffin, Liam P.; Aldridge, Simon; Chemical science 15 (2024) 19577–19582; doi:10.1039/d4sc06389a

data_1573071
_publ_section_title
;
 Zinc borylation and reduction by a diborane(4) species <i>via</i> B-O
 bond formation.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19577
_journal_page_last               19582
_journal_paper_doi               10.1039/d4sc06389a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C58 H82 B2 N4 O6 Zn2'
_chemical_formula_sum            'C58 H82 B2 N4 O6 Zn2'
_chemical_formula_weight         1083.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-19 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3130(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.94854(6)
_cell_length_b                   11.80920(5)
_cell_length_c                   16.28848(6)
_cell_measurement_reflns_used    66464
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6150
_cell_measurement_theta_min      2.7250
_cell_volume                     2874.66(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      100.00(10)
_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 0.986
_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     17.00  67.00   0.50    0.05    --   56.98-110.00  39.00  100
  2  \w     83.00 108.00   0.50    0.05    --   84.06-110.00  39.00   50
  3  \w     37.00  62.00   0.50    0.05    --   84.06-110.00  39.00   50
  4  \w      4.00  29.00   0.50    0.05    --   56.98 -30.00-180.00   50
  5  \w     43.00  91.00   0.50    0.05    --   56.98-125.00 120.00   96
  6  \w      4.00  30.00   0.50    0.05    --   56.98 -30.00 -90.00   52
  7  \w      4.00  29.00   0.50    0.05    --   56.98 -30.00 150.00   50
  8  \w      4.00  29.00   0.50    0.05    --   56.98 -30.00-120.00   50
  9  \w     20.00  51.00   0.50    0.05    --   56.98 -45.00  30.00   62
 10  \w     27.00  52.00   0.50    0.05    --   69.64 -45.00 150.00   50
 11  \w     21.00  51.00   0.50    0.05    --   69.64 -45.00 -60.00   60
 12  \w     24.00  52.00   0.50    0.05    --   69.64 -45.00  90.00   56
 13  \w     21.00  52.00   0.50    0.05    --   69.64 -45.00-150.00   62
 14  \w     28.00  83.00   0.50    0.05    --   69.64 -94.00 120.00  110
 15  \w     20.00  46.00   0.50    0.05    --   69.64 -45.00 -90.00   52
 16  \w     35.00  60.00   0.50    0.05    --   69.64-110.00  39.00   50
 17  \w    102.00 128.00   0.50    0.05    --   84.06  30.00 -90.00   52
 18  \w     47.00  87.00   0.50    0.05    --   84.06 -77.00 120.00   80
 19  \w     39.00  65.00   0.50    0.05    --   84.06 -61.00-180.00   52
 20  \w     40.00  98.00   0.50    0.05    --   84.06 -94.00  30.00  116
 21  \w     56.00 105.00   0.50    0.05    --   84.06-111.00  90.00   98
 22  \w     37.00  71.00   0.50    0.05    --   84.06 -61.00-120.00   68
 23  \w     37.00  72.00   0.50    0.05    --   84.06 -61.00 120.00   70
 24  \w     43.00  83.00   0.50    0.05    --   84.06 -94.00 120.00   80
 25  \w     94.00 134.00   0.50    0.05    --   84.06  45.00 -30.00   80
 26  \w     82.00 135.00   0.50    0.05    --   84.06  30.00 -60.00  106
 27  \w     83.00 108.00   0.50    0.05    --   84.06-111.00 150.00   50
 28  \w     61.00  86.00   0.50    0.05    --   84.06 -77.00-180.00   50
 29  \w     37.00  68.00   0.50    0.05    --   84.06 -61.00  60.00   62
 30  \w     67.00  96.00   0.50    0.05    --   84.06 -94.00  90.00   58
 31  \w     91.00 135.00   0.50    0.05    --   84.06  45.00  60.00   88
 32  \w     98.00 124.00   0.50    0.05    --   84.06  45.00-180.00   52
 33  \w     53.00  98.00   0.50    0.05    --   84.06 -94.00-180.00   90
 34  \w     51.00  76.00   0.50    0.05    --   84.06 -77.00 -60.00   50
 35  \w     57.00  83.00   0.50    0.05    --   84.06 -77.00  30.00   52
 36  \w    104.00 130.00   0.50    0.05    --   84.06  45.00  30.00   52
 37  \w     98.00 127.00   0.50    0.05    --   86.75  -2.00 -87.65   58
 38  \w     45.00  81.00   0.50    0.05    --   86.75  -2.00 -87.65   72
 39  \w     57.00  95.00   0.50    0.05    --   86.75  17.00 101.36   76
 40  \w    112.00 138.00   0.50    0.05    --   86.75  21.00 168.74   52
 41  \w     47.00  98.00   0.50    0.05    --   86.75  21.00 168.74  102
 42  \w     57.00 105.00   0.50    0.05    --   86.75   8.00 -84.58   96
 43  \w     97.00 122.00   0.50    0.05    --   86.75   6.00 169.52   50
 44  \w     50.00  76.00   0.50    0.05    --   86.75   6.00 169.52   52
 45  \w     32.00  58.00   0.50    0.05    --   69.64 -53.00 119.00   52
 46  \w      4.00  31.00   0.50    0.05    --   56.98 -30.00-150.00   54
 47  \w      6.00  31.00   0.50    0.05    --   56.98 -30.00 150.00   50
 48  \w     81.00 107.00   0.50    0.05    --   69.64  61.00 -30.00   52
 49  \w     19.00  50.00   0.50    0.05    --   69.64 -45.00   0.00   62
 50  \w     89.00 121.00   0.50    0.05    --   69.64  30.00 120.00   64
 51  \w     32.00  67.00   0.50    0.05    --   69.64 -94.00 -60.00   70
 52  \w     89.00 115.00   0.50    0.05    --   69.64  61.00 150.00   52
 53  \w     49.00  83.00   0.50    0.05    --   69.64 -94.00   0.00   68
 54  \w     78.00 103.00   0.50    0.05    --   69.64-125.00   0.00   50
 55  \w     46.00  84.00   0.50    0.05    --   69.64 -94.00-150.00   76
 56  \w     73.00  99.00   0.50    0.05    --   69.64-125.00-180.00   52
 57  \w     44.00  69.00   0.50    0.05    --   84.06 -77.00   0.00   50
 58  \w     37.00  62.00   0.50    0.05    --   84.06 -61.00 -90.00   50
 59  \w     89.00 134.00   0.50    0.05    --   84.06  45.00  90.00   90
 60  \w    102.00 135.00   0.50    0.05    --   84.06  45.00 -60.00   66
 61  \w     83.00 108.00   0.50    0.05    --   84.06-111.00-120.00   50
 62  \w     81.00 106.00   0.50    0.05    --   84.06-111.00-150.00   50
 63  \w     89.00 114.00   0.50    0.05    --   84.06  45.00-180.00   50
 64  \w     53.00  93.00   0.50    0.05    --   84.06 -94.00 150.00   80
 65  \w     82.00 108.00   0.50    0.05    --   84.06-111.00 120.00   52
 66  \w     44.00  88.00   0.50    0.05    --   84.06 -77.00-150.00   88
 67  \w     51.00  77.00   0.50    0.05    --   84.06-111.00-150.00   52
 68  \w     55.00 105.00   0.50    0.05    --   84.06-111.00   0.00  100
 69  \w     55.00  97.00   0.50    0.05    --   84.06 -94.00 -60.00   84
 70  \w     43.00  69.00   0.50    0.05    --   84.06 -77.00 -30.00   52
 71  \w     82.00 114.00   0.50    0.05    --   84.06  30.00-150.00   64
 72  \w     43.00  68.00   0.50    0.05    --   84.06 -77.00-180.00   50
 73  \w    102.00 128.00   0.50    0.05    --   84.06 178.00 -30.00   52
 74  \w     82.00 107.00   0.50    0.05    --   84.06-111.00 -30.00   50
 75  \w     48.00  87.00   0.50    0.05    --   84.06-111.00  30.00   78
 76  \w     37.00  62.00   0.50    0.05    --   84.06 -61.00  30.00   50
 77  \w     47.00  72.00   0.50    0.05    --   84.06 -61.00 -60.00   50
 78  \w     49.00  83.00   0.50    0.05    --   84.06-111.00 150.00   68
 79  \w     84.00 110.00   0.50    0.05    --   84.06  30.00-120.00   52
 80  \w     83.00 116.00   0.50    0.05    --   84.06  30.00  30.00   66
 81  \w     43.00  68.00   0.50    0.05    --   84.06 -77.00  60.00   50
 82  \w     68.00 106.00   0.50    0.05    --   84.06-111.00 -90.00   76
 83  \w     58.00  84.00   0.50    0.05    --   86.75   0.00-122.05   52
 84  \w     39.00  64.00   0.50    0.05    --   86.75 -59.00  -2.34   50
 85  \w     54.00  92.00   0.50    0.05    --   86.75  22.00 -52.81   76
 86  \w     54.00 109.00   0.50    0.05    --   86.75   3.00 -19.49  110
 87  \w     59.00 104.00   0.50    0.05    --   86.75  21.00  39.01   90
 88  \w     51.00 106.00   0.50    0.05    --   86.75-103.00 -70.64  110
 89  \w    -42.00 -16.00   0.50    0.05    --   -6.75 -53.00 119.00   52
 90  \w     -2.00  27.00   0.50    0.05    --   -6.75  61.00-150.00   58
 91  \w     -1.00  26.00   0.50    0.05    --   -6.75  45.00 150.00   54
 92  \w     -7.00  18.00   0.50    0.05    --   10.00  99.00 -53.92   50
 93  \w     -6.00  19.00   0.50    0.05    --   10.00  97.00 119.02   50
 94  \w     -9.00  16.00   0.50    0.05    --   10.00 101.00-136.80   50
 95  \w      8.00  33.00   0.50    0.05    --   22.00  93.00-140.98   50
 96  \w     14.00  41.00   0.50    0.05    --   26.00  91.00  97.14   54
 97  \w     16.00  41.00   0.50    0.05    --   26.00  87.00-175.43   50
 98  \w     14.00  39.00   0.50    0.05    --   26.00  91.00-107.84   50
 99  \w     16.00  41.00   0.50    0.05    --   26.00  87.00  -3.51   50
100  \w     14.00  39.00   0.50    0.05    --   26.00  91.00 -54.95   50
101  \w     16.00  41.00   0.50    0.05    --   26.00  88.00  45.38   50
102  \w     28.00  53.00   0.50    0.05    --   30.00  75.00  22.81   50
103  \w     32.00  57.00   0.50    0.05    --   34.00  75.00-146.63   50
104  \w     33.00  58.00   0.50    0.05    --   34.00  73.00  58.01   50
105  \w     35.00  60.00   0.50    0.05    --   38.00  77.00 -50.81   50
106  \w     35.00  60.00   0.50    0.05    --   38.00  77.00 -82.98   50
107  \w     35.00  60.00   0.50    0.05    --   38.00  76.00 164.20   50
108  \w     35.00  60.00   0.50    0.05    --   38.00  77.00 129.07   50
109  \w     40.00  65.00   0.50    0.05    --   42.00  75.00  79.30   50
110  \w     39.00  64.00   0.50    0.05    --   42.00  77.00  94.52   50
111  \w     40.00  65.00   0.50    0.05    --   42.00  75.00-175.68   50
112  \w     43.00  68.00   0.50    0.05    --   46.00  76.00  11.32   50
113  \w     44.00  69.00   0.50    0.05    --   46.00  74.00 -26.55   50
114  \w     43.00  68.00   0.50    0.05    --   46.00  77.00-148.00   50
115  \w     43.00  68.00   0.50    0.05    --   46.00  76.00-106.44   50
116  \w     44.00  69.00   0.50    0.05    --   46.00  74.00 -68.02   50
117  \w     44.00  69.00   0.50    0.05    --   46.00  75.00 129.72   50
118  \w     48.00  73.00   0.50    0.05    --   50.00  74.00 173.89   50
119  \w     49.00  74.00   0.50    0.05    --   50.00  73.00  84.20   50
120  \w     47.00  72.00   0.50    0.05    --   50.00  77.00  24.48   50
121  \w     47.00  72.00   0.50    0.05    --   50.00  77.00 -60.19   50
122  \w     48.00  73.00   0.50    0.05    --   50.00  74.00-128.36   50
123  \w     47.00  72.00   0.50    0.05    --   50.00  77.00  92.38   50
124  \w     47.00  72.00   0.50    0.05    --   50.00  77.00 -11.70   50
125  \w     51.00  76.00   0.50    0.05    --   54.00  77.00 121.81   50
126  \w     51.00  76.00   0.50    0.05    --   54.00  77.00 144.09   50
127  \w     54.00  79.00   0.50    0.05    --   54.00  72.00-160.13   50
128  \w     52.00  77.00   0.50    0.05    --   54.00  74.00  43.33   50
129  \w     54.00  79.00   0.50    0.05    --   54.00  72.00-108.17   50
130  \w      9.00  37.00   0.50    0.05    --   56.98 -30.00  60.00   56
131  \w     59.00 105.00   0.50    0.05    --   56.98  30.00-120.00   92
132  \w      4.00  30.00   0.50    0.05    --   56.98 -30.00  90.00   52
133  \w      9.00  35.00   0.50    0.05    --   56.98 -30.00 120.00   52
134  \w     59.00  84.00   0.50    0.05    --   58.00  69.00 -32.36   50
135  \w     59.00  84.00   0.50    0.05    --   58.00  68.00 -83.32   50
136  \w     58.00  83.00   0.50    0.05    --   58.00  72.00 177.73   50
137  \w     63.00  88.00   0.50    0.05    --   62.00  70.00 -65.09   50
138  \w     63.00  95.00   0.50    0.05    --   62.00  72.00  66.34   64
139  \w     62.00 101.00   0.50    0.05    --   62.00  72.00  43.76   78
140  \w     61.00  86.00   0.50    0.05    --   62.00  73.00  91.94   50
141  \w     61.00  86.00   0.50    0.05    --   62.00  73.00-154.98   50
142  \w     66.00  91.00   0.50    0.05    --   66.00  71.00 123.28   50
143  \w     65.00  90.00   0.50    0.05    --   66.00  73.00 148.79   50
144  \w     64.00  89.00   0.50    0.05    --   66.00  74.00 -57.84   50
145  \w     65.00  97.00   0.50    0.05    --   66.00  73.00   7.99   64
146  \w     67.00 109.00   0.50    0.05    --   66.00  70.00  24.37   84
147  \w     64.00  89.00   0.50    0.05    --   66.00  74.00-114.02   50
148  \w     65.00 106.00   0.50    0.05    --   66.00  73.00-145.38   82
149  \w     64.00 100.00   0.50    0.05    --   66.00  74.00  72.16   72
150  \w     66.00  91.00   0.50    0.05    --   69.64  77.00 -90.00   50
151  \w     66.00  91.00   0.50    0.05    --   69.64  77.00  90.00   50
152  \w     72.00  97.00   0.50    0.05    --   69.64  61.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0813632000
_diffrn_orient_matrix_UB_12      0.0061132000
_diffrn_orient_matrix_UB_13      0.0595819000
_diffrn_orient_matrix_UB_21      -0.0172372000
_diffrn_orient_matrix_UB_22      0.1273258000
_diffrn_orient_matrix_UB_23      0.0129248000
_diffrn_orient_matrix_UB_31      -0.0608672000
_diffrn_orient_matrix_UB_32      -0.0278672000
_diffrn_orient_matrix_UB_33      0.0723385000
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            100530
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.992
_diffrn_reflns_theta_min         3.969
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82971
_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    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0426P)^2^+1.5935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5751
_reflns_number_total             5915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06389a2.cif
_cod_data_source_block           069lglg24_auto
_cod_depositor_comments
'Adding full bibliography for 1573067--1573071.cif.'
_cod_original_cell_volume        2874.654(19)
_cod_database_code               1573071
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H50 Zn1'
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.764
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3B-B1 \\sim O3A-B1
 with sigma of 0.02
 C27B-C29B \\sim C27A-C29A
 with sigma of 0.02
 C27B-C28B \\sim C27A-C28A
 with sigma of 0.02
 O3B-C28B \\sim O3A-C28A
 with sigma of 0.04
 O3B-C29B \\sim O3A-C29A
 with sigma of 0.04
 O3B-C27B \\sim O3A-C27A
 with sigma of 0.02
 C24B-C29B \\sim C24A-C29A
 with sigma of 0.04
 O2B-B1 \\sim O2A-B1
 with sigma of 0.02
 C25B-C24B \\sim C25A-C24A
 with sigma of 0.02
 O2B-C24B \\sim O2A-C24A
 with sigma of 0.02
 C29B-C28B \\sim C29A-C28A
 with sigma of 0.04
 C24B-C28B \\sim C24A-C28A
 with sigma of 0.04
 C25B-C26B \\sim C25A-C26A
 with sigma of 0.04
 C27B-C24B \\sim C27A-C24A
 with sigma of 0.02
 C26B-C24B \\sim C26A-C24A
 with sigma of 0.02
 O2B-C25B \\sim O2A-C25A
 with sigma of 0.04
 C25B-C27B \\sim C25A-C27A
 with sigma of 0.04
 O2B-C26B \\sim O2A-C26A
 with sigma of 0.04
 C27B-C26B \\sim C27A-C26A
 with sigma of 0.04
 O3B-C24B \\sim O3A-C24A
 with sigma of 0.04
 O2B-C27B \\sim O2A-C27A
 with sigma of 0.04
 B1-C27B \\sim B1-C27A
 with sigma of 0.04
 B1-C24B \\sim B1-C24A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C28A \\sim C29B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C25A \\sim C28B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C26B \\sim C29A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
O3B \\sim O3A: within 2A with sigma of 0.015 and sigma for terminal atoms of
0.03 within 2A
4. Others
 Sof(O2A)=Sof(C24A)=Sof(O3A)=Sof(C27A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(O3B)=Sof(O2B)=Sof(C25B)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27B)=Sof(C26B)=
 Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C24B)=Sof(C29B)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C28B)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C9(H9), C21(H21), C12(H12)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C),
 C17(H17A,H17B,H17C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C23(H23A,H23B,
 H23C), C25B(H25A,H25B,H25C), C26B(H26A,H26B,H26C), C29B(H29A,H29B,H29C),
 C28B(H28A,H28B,H28C), C29A(H29D,H29E,H29F), C28A(H28D,H28E,H28F), C25A(H25D,
 H25E,H25F), C26A(H26D,H26E,H26F)
;
_shelx_res_checksum              63793
_shelx_hkl_checksum              44443
_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 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.637