A hemilabile manganese(I)-phenol complex and its coordination induced O-H bond weakening.
Kadassery, Karthika J.; Crawley, Matthew R.; MacMillan, Samantha N.; Lacy, David C.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16217–16225; doi:10.1039/d0dt00973c

data_7704186
_publ_section_title
;
 A hemilabile manganese(I)-phenol complex and its coordination induced O-H
 bond weakening.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16217
_journal_page_last               16225
_journal_paper_doi               10.1039/d0dt00973c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C46 H44 Mn N O4 P2, 1[CH2Cl2]'
_chemical_formula_sum            'C47 H46 Cl2 Mn N O4 P2'
_chemical_formula_weight         876.63
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-27
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2020-03-02 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6945(3)
_cell_length_b                   12.12230(10)
_cell_length_c                   20.1275(3)
_cell_measurement_reflns_used    61146
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6650
_cell_measurement_theta_min      3.1580
_cell_volume                     4297.89(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -19.00  67.00   0.50    1.07    --   48.30 -86.00 -52.00  172
  2  \w     39.00  82.00   0.50    4.28    --  107.75 -86.00 -52.00   86
  3  \w     66.00  92.00   0.50    4.28    --  107.75 -77.00 -30.00   52
  4  \w     80.00 108.00   0.50    4.28    --  107.75 -94.00   0.00   56
  5  \w     86.00 115.00   0.50    4.28    --  107.75-125.00   0.00   58
  6  \w     74.00 112.00   0.50    4.28    --  107.75-125.00 -60.00   76
  7  \w     90.00 118.00   0.50    4.28    --  107.75-127.00-123.11   56
  8  \w     76.00 114.00   0.50    4.28    --  107.75-125.00-150.00   76
  9  \w     84.00 113.00   0.50    4.28    --  107.75-125.00-180.00   58
 10  \w     84.00 132.00   0.50    4.28    --  107.75 -84.00-168.08   96
 11  \w     75.00 111.00   0.50    4.28    --  107.75-111.00-106.24   72
 12  \w    105.00 132.00   0.50    4.28    --  107.75 -82.00 -73.41   54
 13  \w     98.00 150.00   0.50    4.28    --  107.75  15.00 -30.00  104
 14  \w    140.00 171.00   0.50    4.28    --  107.75  30.00   0.00   62
 15  \w    136.00 161.00   0.50    4.28    --   90.00  68.00  74.78   50
 16  \w    151.00 178.00   0.50    4.28    --  107.75  77.00  60.00   54
 17  \w    153.00 178.00   0.50    4.28    --  107.75  45.00  90.00   50
 18  \w    135.00 164.00   0.50    4.28    --  107.75  45.00 120.00   58
 19  \w    133.00 177.00   0.50    4.28    --  107.75  77.00 120.00   88
 20  \w    153.00 178.00   0.50    4.28    --  107.75 123.00  97.53   50
 21  \w    137.00 164.00   0.50    4.28    --  107.75  68.00 163.72   54
 22  \w    123.00 155.00   0.50    4.28    --  107.75  77.00  90.00   64
 23  \w    131.00 177.00   0.50    4.28    --  107.75  77.00  30.00   92
 24  \w    139.00 178.00   0.50    4.28    --  107.75  77.00 -30.00   78
 25  \w    137.00 176.00   0.50    4.28    --  107.75  77.00 -60.00   78
 26  \w    144.00 170.00   0.50    4.28    --  107.75  61.00-120.00   52
 27  \w    143.00 169.00   0.50    4.28    --  107.75  61.00-180.00   52
 28  \w    138.00 178.00   0.50    4.28    --  107.75  77.00-180.00   80
 29  \w    136.00 166.00   0.50    4.28    --  107.75  61.00-150.00   60
 30  \w    135.00 177.00   0.50    4.28    --  107.75  77.00-150.00   84
 31  \w    137.00 163.00   0.50    4.28    --  107.75  61.00 -90.00   52
 32  \w    131.00 158.00   0.50    4.28    --  107.75  77.00-120.00   54
 33  \w    122.00 157.00   0.50    4.28    --  107.75  45.00 -60.00   70
 34  \w    128.00 168.00   0.50    4.28    --  107.75  77.00   0.00   80
 35  \w    118.00 177.00   0.50    4.28    --  107.75 125.00 -30.00  118
 36  \w    107.00 162.00   0.50    4.28    --  107.75  86.00  65.00  110
 37  \w    115.00 155.00   0.50    4.28    --  107.75 125.00 120.00   80
 38  \w     98.00 127.00   0.50    4.28    --  107.75  68.00 163.72   58
 39  \w     97.00 130.00   0.50    4.28    --  107.75  45.00 120.00   66
 40  \w    103.00 132.00   0.50    4.28    --  107.75  45.00  90.00   58
 41  \w     93.00 167.00   0.50    4.28    --  107.75  61.00 150.00  148
 42  \w     97.00 177.00   0.50    4.28    --  107.75  47.00  56.59  160
 43  \w    108.00 137.00   0.50    4.28    --  107.75  30.00   0.00   58
 44  \w     93.00 167.00   0.50    4.28    --  107.75  61.00 -60.00  148
 45  \w    105.00 132.00   0.50    1.07    --   62.00  74.00 -79.71   54
 46  \w     84.00 111.00   0.50    1.07    --   50.00  82.00 -68.55   54
 47  \w     69.00  94.00   0.50    4.28    --   90.00  79.00  -2.61   50
 48  \w     86.00 112.00   0.50    4.28    --  107.75  77.00   0.00   52
 49  \w     93.00 162.00   0.50    4.28    --  107.75  61.00  30.00  138
 50  \w     94.00 135.00   0.50    4.28    --  107.75  61.00 -90.00   82
 51  \w     93.00 131.00   0.50    4.28    --  107.75  61.00-150.00   76
 52  \w     97.00 165.00   0.50    4.28    --  107.75  45.00-150.00  136
 53  \w     87.00 122.00   0.50    4.28    --  107.75  77.00-120.00   70
 54  \w     94.00 129.00   0.50    4.28    --  107.75  61.00-180.00   70
 55  \w     93.00 139.00   0.50    4.28    --  107.75  61.00-120.00   92
 56  \w     93.00 174.00   0.50    4.28    --  107.75 125.00-150.00  162
 57  \w     94.00 120.00   0.50    4.28    --  107.75  61.00   0.00   52
 58  \w     93.00 157.00   0.50    4.28    --  107.75  61.00 -30.00  128
 59  \w     87.00 114.00   0.50    4.28    --  107.75  77.00  90.00   54
 60  \w     91.00 151.00   0.50    4.28    --  107.75  66.00 118.27  120
 61  \w     96.00 139.00   0.50    4.28    --  107.75 123.00  97.53   86
 62  \w     86.00 147.00   0.50    4.28    --  107.75  77.00 150.00  122
 63  \w     93.00 150.00   0.50    4.28    --  107.75  61.00  90.00  114
 64  \w     93.00 146.00   0.50    4.28    --  107.75  61.00  60.00  106
 65  \w     99.00 149.00   0.50    4.28    --  107.75  35.00  23.98  100
 66  \w     98.00 150.00   0.50    4.28    --  107.75  45.00  30.00  104
 67  \w     86.00 135.00   0.50    4.28    --  107.75  77.00 -60.00   98
 68  \w     86.00 113.00   0.50    4.28    --  107.75  77.00 -30.00   54
 69  \w     89.00 156.00   0.50    4.28    --  107.75  77.00 -90.00  134
 70  \w     87.00 118.00   0.50    4.28    --  107.75  77.00-150.00   62
 71  \w     86.00 129.00   0.50    4.28    --  107.75  77.00-180.00   86
 72  \w     49.00  75.00   0.50    1.07    --   70.00  75.00-112.72   52
 73  \w     49.00  75.00   0.50    1.07    --   70.00  76.00 -50.20   52
 74  \w     42.00  69.00   0.50    1.07    --   62.00  75.00 -57.65   54
 75  \w     42.00  68.00   0.50    1.07    --   62.00  74.00 -79.71   52
 76  \w     26.00  53.00   0.50    1.07    --   50.00  82.00 -68.55   54
 77  \w     30.00  77.00   0.50    1.07    --   54.00  82.00 -39.06   94
 78  \w     20.00  45.00   0.50    1.07    --   46.00  86.00-130.32   50
 79  \w     36.00 101.00   0.50    1.07    --   58.00  77.00-141.52  130
 80  \w     20.00  45.00   0.50    1.07    --   46.00  86.00 -39.13   50
 81  \w     20.00  45.00   0.50    1.07    --   46.00  87.00  -3.69   50
 82  \w      2.00  30.00   0.50    1.07    --   34.00  98.00  25.94   56
 83  \w     20.00  45.00   0.50    1.07    --   46.00  86.00  70.16   50
 84  \w     34.00  69.00   0.50    1.07    --   58.00  82.00  74.36   70
 85  \w     78.00 132.00   0.50    1.07    --   62.00  80.00 115.74  108
 86  \w     87.00 133.00   0.50    4.28    --  107.75  77.00  60.00   92
 87  \w     86.00 118.00   0.50    4.28    --  107.75  77.00 120.00   64
 88  \w     72.00  98.00   0.50    4.28    --   90.00  68.00  74.78   52
 89  \w     86.00 121.00   0.50    4.28    --  107.75  77.00  30.00   70
 90  \w     38.00  69.00   0.50    1.07    --   58.00  74.00 175.18   62
 91  \w     40.00  69.00   0.50    1.07    --   62.00  80.00 115.74   58
 92  \w     44.00  70.00   0.50    1.07    --   66.00  78.00 174.66   52
 93  \w     37.00  63.00   0.50    1.07    --   58.00  76.00 114.40   52
 94  \w     14.00  39.00   0.50    1.07    --   42.00  91.00 166.68   50
 95  \w     -5.00  25.00   0.50    1.07    --   26.00  98.00 170.06   60
 96  \w    -25.00   1.00   0.50    1.07    --   14.00 111.00 119.14   52
 97  \w    -12.00  14.00   0.50    1.07    --   18.00 102.00  43.93   52
 98  \w    -46.00 -14.00   0.50    1.07    --    2.00 130.00-105.79   64
 99  \w    -10.00  17.00   0.50    1.07    --   22.00 101.00-122.04   54
100  \w     15.00  42.00   0.50    1.07    --   42.00  88.00-121.70   54
101  \w    -21.00  41.00   0.50    1.07    --   48.30 -37.00   0.00  124
102  \w     70.00 104.00   0.50    4.28    --  107.75 -77.00 120.00   68
103  \w     76.00 116.00   0.50    4.28    --  107.75-125.00  90.00   80
104  \w     76.00 115.00   0.50    4.28    --  107.75-125.00 120.00   78
105  \w     46.00  74.00   0.50    4.28    --  107.75-125.00   0.00   56
106  \w     67.00 116.00   0.50    4.28    --  107.75-125.00 -30.00   98
107  \w     49.00 116.00   0.50    4.28    --  107.75-125.00  60.00  134
108  \w     49.00  75.00   0.50    4.28    --  107.75 -94.00   0.00   52
109  \w     36.00  62.00   0.50    4.28    --  107.75 -61.00 -60.00   52
110  \w     36.00  83.00   0.50    4.28    --  107.75 -82.00 -73.41   94
111  \w     41.00  67.00   0.50    4.28    --  107.75-125.00-150.00   52
112  \w     44.00  70.00   0.50    4.28    --  107.75-111.00-106.24   52
113  \w     43.00  73.00   0.50    4.28    --  107.75-127.00-123.11   60
114  \w     49.00  75.00   0.50    4.28    --  107.75 -84.00-168.08   52
115  \w     37.00  63.00   0.50    4.28    --  107.75-125.00-180.00   52
116  \w     37.00  95.00   0.50    4.28    --  107.75 -77.00-120.00  116
117  \w     39.00  66.00   0.50    4.28    --  107.75 -61.00-150.00   54
118  \w     37.00  67.00   0.50    4.28    --  107.75-125.00 -60.00   60
119  \w     36.00  62.00   0.50    4.28    --  107.75 -77.00 -30.00   52
120  \w     37.00  76.00   0.50    4.28    --  107.75 -77.00  30.00   78
121  \w     36.00 105.00   0.50    4.28    --  107.75 -77.00  60.00  138
122  \w     38.00  64.00   0.50    4.28    --  107.75 -77.00 120.00   52
123  \w     41.00  68.00   0.50    4.28    --  107.75 -61.00 120.00   54
124  \w     38.00  89.00   0.50    4.28    --  107.75 -73.00 150.71  102
125  \w     37.00  68.00   0.50    4.28    --  107.75-125.00 120.00   62
126  \w     37.00 116.00   0.50    4.28    --  107.75-125.00 150.00  158
127  \w     44.00  69.00   0.50    4.28    --  107.75-125.00  90.00   50
128  \w     43.00  99.00   0.50    4.28    --  107.75 -94.00 150.00  112
129  \w     38.00  64.00   0.50    4.28    --  107.75 -61.00  30.00   52
130  \w     37.00  68.00   0.50    4.28    --  107.75 -61.00   0.00   62
131  \w     36.00  61.00   0.50    4.28    --  107.75 -61.00  90.00   50
132  \w    -74.00  23.00   0.50    1.07    --  -48.30  86.00  65.00  194
133  \w    -62.00 -27.00   0.50    1.07    --  -50.00 -79.00 117.27   70
134  \w    -69.00 -43.00   0.50    1.07    --  -66.00 -83.00  76.13   52
135  \w    -87.00 -41.00   0.50    1.07    --  -66.00 -83.00  40.50   92
136  \w    -78.00 -46.00   0.50    4.28    --  -70.00 -82.00 -33.51   64
137  \w    -77.00 -51.00   0.50    4.28    --  -74.00 -81.00 -90.88   52
138  \w    -60.00 -34.00   0.50    1.07    --  -58.00 -82.00-133.30   52
139  \w    -71.00 -31.00   0.50    1.07    --  -54.00 -79.00-179.34   80
140  \w    -73.00 -40.00   0.50    1.07    --  -48.30 -19.00-180.00   66
141  \w    -75.00 -49.00   0.50    4.28    --  -74.00 -83.00-140.60   52
142  \w    -75.00 -49.00   0.50    4.28    --  -74.00 -83.00-171.93   52
143  \w    -92.00 -66.00   0.50    4.28    --  -86.25 -82.00-153.06   52
144  \w    -90.00 -64.00   0.50    4.28    --  -86.25 -81.00-120.90   52
145  \w    -77.00 -51.00   0.50    4.28    --  -74.00 -81.00 -73.36   52
146  \w    -91.00 -37.00   0.50    1.07    --  -62.00 -83.00   5.73  108
147  \w    -80.00 -54.00   0.50    4.28    --  -78.00 -81.00  83.54   52
148  \w    -78.00 -52.00   0.50    4.28    --  -74.00 -77.00 137.84   52
149  \w    -77.00 -51.00   0.50    4.28    --  -74.00 -80.00 118.40   52
150  \w    -81.00 -54.00   0.50    4.28    --  -78.00 -82.00  67.54   54
151  \w    -91.00 -65.00   0.50    1.07    --  -50.00 -79.00 117.27   52
152  \w    -99.00 -66.00   0.50    4.28    --  -86.25 -73.00 117.23   66
153  \w    -91.00 -63.00   0.50    4.28    --  -86.25 -81.00 171.13   56
154  \w    -88.00 -62.00   0.50    4.28    --  -86.25 -82.00 113.92   52
155  \w    -92.00 -66.00   0.50    4.28    --  -86.25 -73.00  76.50   52
156  \w    -98.00 -49.00   0.50    4.28    --  -74.00 -83.00   2.81   98
157  \w    -89.00 -62.00   0.50    4.28    --  -82.00 -74.00 -14.50   54
158  \w    -87.00 -61.00   0.50    4.28    --  -86.00 -83.00 -10.44   52
159  \w    -97.00 -65.00   0.50    4.28    --  -86.25 -76.00 -48.69   64
160  \w    -90.00 -64.00   0.50    4.28    --  -86.25 -77.00-111.39   52
161  \w    -90.00 -64.00   0.50    4.28    --  -86.25 -77.00-150.00   52
162  \w    -90.00 -64.00   0.50    4.28    --  -86.25 -77.00-180.00   52
163  \w   -117.00 -65.00   0.50    4.28    --  -86.25 -75.00 -97.20  104
164  \w    -97.00 -62.00   0.50    4.28    --  -86.25 -83.00 -27.12   70
165  \w    -97.00 -62.00   0.50    4.28    --  -86.25 -83.00 -57.06   70
166  \w   -111.00 -65.00   0.50    4.28    --  -86.25 -76.00  24.45   92
167  \w   -120.00 -49.00   0.50    4.28    --  -74.00 -83.00  27.86  142
168  \w   -118.00 -66.00   0.50    4.28    --  -86.25 -74.00 -83.72  104
169  \w   -123.00 -96.00   0.50    1.07    --  -58.00 -82.00-133.30   54
170  \w   -124.00 -92.00   0.50    1.07    --  -54.00 -79.00-179.34   64
171  \w   -139.00-114.00   0.50    4.28    --  -86.25 -86.00 -52.00   50
172  \w   -156.00 -65.00   0.50    4.28    --  -86.25 -75.00  11.34  182
173  \w   -145.00-118.00   0.50    4.28    --  -74.00 -77.00 137.84   54
174  \w    -99.00 -62.00   0.50    4.28    --  -86.25 -83.00 155.10   74
175  \w   -155.00-129.00   0.50    4.28    --  -86.25 -81.00 171.13   52
176  \w   -156.00 -62.00   0.50    4.28    --  -86.25 -82.00  57.83  188
177  \w    -87.00 -62.00   0.50    4.28    --  -86.25  86.00  65.00   50
;
_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      0.0314767000
_diffrn_orient_matrix_UB_12      -0.0115939000
_diffrn_orient_matrix_UB_13      -0.0684692000
_diffrn_orient_matrix_UB_21      0.0011547000
_diffrn_orient_matrix_UB_22      0.1265117000
_diffrn_orient_matrix_UB_23      -0.0070344000
_diffrn_orient_matrix_UB_31      0.0815687000
_diffrn_orient_matrix_UB_32      0.0026756000
_diffrn_orient_matrix_UB_33      0.0343181000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            188042
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_min         3.180
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.699
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
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 yellow'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8169
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+2.5894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7690
_reflns_number_total             8169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00973c3.cif
_cod_data_source_block           rlacy29_abs3
_cod_depositor_comments
'Adding full bibliography for 7704185--7704186.cif.'
_cod_database_code               7704186
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C46H44MnNO4P2
_chemical_oxdiff_usercomment     'Crystallized from CH2Cl2/hexanes.'
_shelx_estimated_absorpt_t_max   0.860
_shelx_estimated_absorpt_t_min   0.482
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-H4
 0.84 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C38(H38A,H38B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C21(H21), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C42(H42)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              61628
_shelx_fab_checksum              50194
_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 1.369
_oxdiff_exptl_absorpt_empirical_full_min 0.777