Rapid Dissolution of BaSO<sub>4</sub> by Macropa, an 18-Membered Macrocycle with High Affinity for Ba<sup>2</sup>.
Thiele, Nikki A.; MacMillan, Samantha N.; Wilson, Justin J.; Journal of the American Chemical Society 140 (2018) 17071–17078; doi:10.1021/jacs.8b08704

data_4133154
_publ_section_title
;
 Rapid Dissolution of BaSO<sub>4</sub> by Macropa, an 18-Membered
 Macrocycle with High Affinity for Ba<sup>2</sup>.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17071
_journal_page_last               17078
_journal_paper_doi               10.1021/jacs.8b08704
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C32 H44 Ba N5 O8, Cl O4, 1(C3 H7 N O)'
_chemical_formula_sum            'C35 H51 Ba Cl N6 O13'
_chemical_formula_weight         936.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-24
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.4109(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.37410(8)
_cell_length_b                   15.68602(6)
_cell_length_c                   28.35948(11)
_cell_measurement_reflns_used    103182
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.5940
_cell_measurement_theta_min      3.1070
_cell_volume                     8166.44(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_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_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    -54.00 -28.00   0.50    1.00    --  -48.42 -77.00 -30.00   52
  2  \w    -66.00 -27.00   0.50    1.00    --  -48.42 -77.00  30.00   78
  3  \w    -65.00 -27.00   0.50    1.00    --  -48.42 -77.00  90.00   76
  4  \w    -61.00 -27.00   0.50    1.00    --  -48.42 -77.00 150.00   68
  5  \w    -90.00 -65.00   0.50    3.00    --  -86.25 -75.00  29.54   50
  6  \w    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00 -30.00   52
  7  \w    -92.00 -65.00   0.50    3.00    --  -86.25 -78.00   9.51   54
  8  \w    -91.00 -66.00   0.50    3.00    --  -86.25 -73.00  57.46   50
  9  \w    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00 120.00   52
 10  \w    -91.00 -65.00   0.50    3.00    --  -86.25 -75.00 165.41   52
 11  \w    -94.00 -64.00   0.50    3.00    --  -86.25 -81.00 140.94   60
 12  \w    -95.00 -64.00   0.50    3.00    --  -86.25 -79.00 110.42   62
 13  \w    -91.00 -65.00   0.50    3.00    --  -86.25 -76.00 145.63   52
 14  \w    -90.00 -64.00   0.50    3.00    --  -86.25 -79.00  82.78   52
 15  \w    -90.00 -64.00   0.50    3.00    --  -86.25 -78.00  43.13   52
 16  \w    -89.00 -63.00   0.50    3.00    --  -86.25 -80.00  -3.54   52
 17  \w    -89.00 -62.00   0.50    3.00    --  -86.25 -82.00 -59.13   54
 18  \w    -91.00 -65.00   0.50    3.00    --  -86.25 -77.00-120.00   52
 19  \w    -92.00 -67.00   0.50    3.00    --  -86.25 -70.00-175.45   50
 20  \w    -93.00 -67.00   0.50    3.00    --  -86.25 -73.00-135.72   52
 21  \w    -97.00 -67.00   0.50    3.00    --  -86.25 -70.00-120.99   60
 22  \w    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00-180.00   52
 23  \w    -92.00 -65.00   0.50    3.00    --  -86.25 -77.00-150.00   54
 24  \w    -92.00 -65.00   0.50    3.00    --  -86.25 -76.00-103.09   54
 25  \w    -89.00 -64.00   0.50    3.00    --  -86.25 -77.00 -90.00   50
 26  \w    -88.00 -62.00   0.50    3.00    --  -86.25 -83.00 -45.35   52
 27  \w    -53.00 -28.00   0.50    1.00    --  -48.42 -77.00-120.00   50
 28  \w    -55.00 -28.00   0.50    1.00    --  -48.42 -77.00-150.00   54
 29  \w    -63.00 -27.00   0.50    1.00    --  -48.42 -77.00 -90.00   72
 30  \w    -95.00 -68.00   0.50    3.00    --  -86.25 -74.00  16.10   54
 31  \w   -100.00 -67.00   0.50    3.00    --  -86.25 -70.00 -25.12   66
 32  \w   -121.00 -37.00   0.50    1.00    --  -48.42 -37.00   0.00  168
 33  \w    -89.00 -64.00   0.50    3.00    --  -86.25 -77.00  90.00   50
 34  \w   -102.00 -67.00   0.50    3.00    --  -86.25 -70.00 147.17   70
 35  \w   -119.00 -39.00   0.50    1.00    --  -48.42 -37.00 120.00  160
 36  \w   -119.00 -27.00   0.50    1.00    --  -48.42 -77.00 -60.00  184
 37  \w   -101.00 -37.00   0.50    1.00    --  -48.42 -37.00-180.00  128
 38  \w   -120.00 -37.00   0.50    1.00    --  -48.42 -38.00-123.65  166
 39  \w   -119.00 -27.00   0.50    1.00    --  -48.42 -77.00-180.00  184
 40  \w   -113.00 -39.00   0.50    1.00    --  -48.42 -37.00 -60.00  148
 41  \w      1.00  82.00   0.50    1.00    --   48.42-101.00 143.00  162
 42  \w    -18.00  61.00   0.50    1.00    --   48.42 -57.00-150.00  158
 43  \w     31.00  94.00   0.50    1.00    --   48.42-125.00-120.00  126
 44  \w     77.00 116.00   0.50    3.00    --  107.75-125.00   0.00   78
 45  \w     78.00 105.00   0.50    3.00    --  107.75 -94.00  60.00   54
 46  \w     82.00 116.00   0.50    3.00    --  107.75-125.00  90.00   68
 47  \w     81.00 107.00   0.50    3.00    --  107.75 -94.00  30.00   52
 48  \w     77.00 114.00   0.50    3.00    --  107.75-125.00 -30.00   74
 49  \w     76.00 108.00   0.50    3.00    --  107.75 -94.00 -60.00   64
 50  \w     90.00 116.00   0.50    3.00    --  107.75-125.00-120.00   52
 51  \w     81.00 109.00   0.50    3.00    --  107.75 -94.00-150.00   56
 52  \w     56.00 118.00   0.50    3.00    --  107.75 -15.00-180.00  124
 53  \w    110.00 136.00   0.50    3.00    --  107.75  45.00-150.00   52
 54  \w    137.00 163.00   0.50    3.00    --  107.75  45.00-150.00   52
 55  \w    136.00 164.00   0.50    3.00    --  107.75  61.00-120.00   56
 56  \w    134.00 178.00   0.50    3.00    --  107.75  83.00 -85.72   88
 57  \w    142.00 175.00   0.50    3.00    --  107.75  61.00   0.00   66
 58  \w    136.00 177.00   0.50    3.00    --  107.75  77.00  30.00   82
 59  \w    136.00 162.00   0.50    3.00    --  107.75  65.00 109.93   52
 60  \w    144.00 169.00   0.50    3.00    --  107.75  30.00 150.00   50
 61  \w    129.00 177.00   0.50    3.00    --  107.75  77.00  90.00   96
 62  \w    143.00 169.00   0.50    3.00    --  107.75  77.00 150.00   52
 63  \w    123.00 167.00   0.50    3.00    --  107.75 125.00 150.00   88
 64  \w     97.00 139.00   0.50    3.00    --  107.75 125.00 120.00   84
 65  \w     87.00 116.00   0.50    3.00    --  107.75  77.00  30.00   58
 66  \w     93.00 167.00   0.50    3.00    --  107.75  61.00  30.00  148
 67  \w    145.00 174.00   0.50    3.00    --  107.75  15.00 -60.00   58
 68  \w    137.00 176.00   0.50    3.00    --  107.75  77.00-120.00   78
 69  \w    142.00 168.00   0.50    3.00    --  107.75 125.00-150.00   52
 70  \w    124.00 177.00   0.50    3.00    --  107.75  77.00-180.00  106
 71  \w    126.00 158.00   0.50    3.00    --  107.75  61.00-180.00   64
 72  \w    104.00 178.00   0.50    3.00    --  107.75 101.00-112.00  148
 73  \w    111.00 148.00   0.50    3.00    --  107.75  45.00-180.00   74
 74  \w     93.00 119.00   0.50    3.00    --  107.75  61.00 -90.00   52
 75  \w     93.00 139.00   0.50    3.00    --  107.75  61.00-150.00   92
 76  \w     83.00 110.00   0.50    3.00    --  107.75  83.00 -85.72   54
 77  \w     93.00 130.00   0.50    3.00    --  107.75  61.00-120.00   74
 78  \w     86.00 115.00   0.50    3.00    --  107.75  77.00-120.00   58
 79  \w     88.00 114.00   0.50    3.00    --  107.75  77.00-180.00   52
 80  \w     86.00 157.00   0.50    3.00    --  107.75  77.00-150.00  142
 81  \w     93.00 129.00   0.50    3.00    --  107.75  61.00 -30.00   72
 82  \w     94.00 136.00   0.50    3.00    --  107.75  61.00   0.00   84
 83  \w    107.00 177.00   0.50    3.00    --  107.75  15.00  30.00  140
 84  \w    107.00 155.00   0.50    3.00    --  107.75  45.00  90.00   96
 85  \w     86.00 116.00   0.50    3.00    --  107.75  77.00  90.00   60
 86  \w     86.00 138.00   0.50    3.00    --  107.75  77.00  60.00  104
 87  \w     95.00 135.00   0.50    3.00    --  107.75  61.00  60.00   80
 88  \w     92.00 133.00   0.50    3.00    --  107.75  65.00 109.93   82
 89  \w     94.00 119.00   0.50    3.00    --  107.75  61.00  90.00   50
 90  \w     85.00 177.00   0.50    3.00    --  107.75  79.00 123.18  184
 91  \w     97.00 176.00   0.50    3.00    --  107.75  45.00 -30.00  158
 92  \w     99.00 140.00   0.50    3.00    --  107.75  15.00 -60.00   82
 93  \w     86.00 127.00   0.50    3.00    --  107.75  77.00 -30.00   82
 94  \w     87.00 131.00   0.50    3.00    --  107.75  77.00   0.00   88
 95  \w     86.00 143.00   0.50    3.00    --  107.75  77.00 -90.00  114
 96  \w     92.00 127.00   0.50    3.00    --  107.75 125.00-150.00   70
 97  \w    117.00 151.00   0.50    3.00    --  107.75 162.00-115.38   68
 98  \w     86.00 152.00   0.50    3.00    --  107.75  77.00 -60.00  132
 99  \w     93.00 121.00   0.50    3.00    --  107.75  61.00-180.00   56
100  \w     39.00  76.00   0.50    3.00    --  107.75 -45.00-180.00   74
101  \w     50.00 105.00   0.50    3.00    --  107.75 -94.00-180.00  110
102  \w     50.00  82.00   0.50    3.00    --  107.75-125.00-120.00   64
103  \w     41.00  77.00   0.50    3.00    --  107.75 -94.00-150.00   72
104  \w     39.00  77.00   0.50    3.00    --  107.75 -45.00-120.00   76
105  \w     36.00 105.00   0.50    3.00    --  107.75 -77.00-150.00  138
106  \w     39.00  88.00   0.50    3.00    --  107.75 -94.00 -30.00   98
107  \w     94.00 121.00   0.50    3.00    --  107.75 -61.00 -30.00   54
108  \w     55.00 116.00   0.50    3.00    --  107.75-125.00  60.00  122
109  \w     70.00 107.00   0.50    3.00    --  107.75 -94.00 150.00   74
110  \w     71.00 123.00   0.50    3.00    --  107.75-133.00 156.13  104
111  \w     53.00 115.00   0.50    3.00    --  107.75-125.00  30.00  124
112  \w     49.00 101.00   0.50    3.00    --  107.75 -94.00  90.00  104
113  \w     36.00 109.00   0.50    3.00    --  107.75-101.00 143.00  146
114  \w     41.00  70.00   0.50    3.00    --  107.75 -45.00  30.00   58
115  \w     37.00  62.00   0.50    3.00    --  107.75 -94.00  60.00   50
116  \w     36.00  61.00   0.50    3.00    --  107.75-125.00   0.00   50
117  \w     37.00  62.00   0.50    3.00    --  107.75 -94.00  30.00   50
118  \w     40.00  65.00   0.50    3.00    --  107.75-125.00 -30.00   50
119  \w     37.00 111.00   0.50    3.00    --  107.75-125.00 -60.00  148
120  \w     36.00  64.00   0.50    3.00    --  107.75 -30.00  60.00   56
121  \w     38.00  69.00   0.50    3.00    --  107.75 -30.00 120.00   62
122  \w     34.00  88.00   0.50    3.00    --  107.75 -15.00 120.00  108
123  \w     35.00  61.00   0.50    1.00    --   48.42  57.00  30.00   52
124  \w     41.00  74.00   0.50    1.00    --   48.42  19.00  60.00   66
125  \w     28.00  58.00   0.50    1.00    --   48.42  77.00 150.00   60
126  \w     28.00  54.00   0.50    1.00    --   48.42  77.00  30.00   52
127  \w     86.00 131.00   0.50    3.00    --  107.75  77.00 120.00   90
128  \w     86.00 123.00   0.50    3.00    --  107.75  77.00 150.00   74
129  \w     38.00  65.00   0.50    3.00    --  107.75 -61.00 -30.00   54
130  \w     37.00  72.00   0.50    3.00    --  107.75 -94.00 -60.00   70
131  \w     36.00  61.00   0.50    3.00    --  107.75-125.00  90.00   50
132  \w    -73.00 -40.00   0.50    1.00    --  -48.42 101.00-112.00   66
133  \w    -37.00   9.00   0.50    1.00    --  -48.42 101.00-112.00   92
134  \w    -84.00 -14.00   0.50    3.00    --  -86.25 101.00-112.00  140
135  \w   -158.00 -82.00   0.50    3.00    --  -86.25-101.00 143.00  152
136  \w   -149.00-123.00   0.50    3.00    --  -86.25 -76.00-103.09   52
137  \w   -156.00 -69.00   0.50    3.00    --  -86.25 -69.00-151.14  174
138  \w     85.00 110.00   0.50    3.00    --  107.75 162.00-115.38   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      -0.0251527000
_diffrn_orient_matrix_UB_12      0.0197161000
_diffrn_orient_matrix_UB_13      0.0499671000
_diffrn_orient_matrix_UB_21      0.0122610000
_diffrn_orient_matrix_UB_22      -0.0939315000
_diffrn_orient_matrix_UB_23      0.0140940000
_diffrn_orient_matrix_UB_31      0.0791330000
_diffrn_orient_matrix_UB_32      0.0208303000
_diffrn_orient_matrix_UB_33      0.0161129000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            160245
_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         70.074
_diffrn_reflns_theta_min         3.119
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.759
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7767
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+11.7441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7475
_reflns_number_total             7767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08704_si_002.cif
_cod_data_source_block           Ba-macropaquin
_cod_original_cell_volume        8166.44(5)
_cod_database_code               4133154
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C35H51BaClN6O13
_chemical_oxdiff_usercomment     'Crystallized from DMF/pet ether.'
_reflns_odcompleteness_completeness 99.99
_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
 N1_3-C1_3
 1.36 with sigma of 0.02
 C1_3-O1_3
 1.22 with sigma of 0.02
 N1_4-C1_4
 1.36 with sigma of 0.02
 C1_4-O1_4
 1.22 with sigma of 0.02
 O7-H7
 0.84 with sigma of 0.02
 Cl1_1-O1_1 \\sim Cl1_1-O2_1 \\sim Cl1_1-O3_1 \\sim Cl1_1-O4_1
 with sigma of 0.02
 O1_1-O3_1 \\sim O2_1-O4_1 \\sim O1_1-O4_1 \\sim O2_1-O3_1 \\sim O1_1-O2_1
\\sim O3_1-O4_1
 with sigma of 0.04
 Cl1_2-O1_2 \\sim Cl1_2-O2_2 \\sim Cl1_2-O3_2 \\sim Cl1_2-O4_2
 with sigma of 0.02
 O1_2-O3_2 \\sim O2_2-O4_2 \\sim O1_2-O4_2 \\sim O2_2-O3_2 \\sim O1_2-O2_2
\\sim O3_2-O4_2
 with sigma of 0.04
 N1_3-C2_3 \\sim N1_3-C3_3
 with sigma of 0.02
 N1_4-C2_4 \\sim N1_4-C3_4
 with sigma of 0.02
3. Restrained planarity
 C1_3, C3_3, C2_3, O1_3, N1_3
 with sigma of 0.1
 C1_4, C3_4, C2_4, O1_4, N1_4
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Cl1_1 \\sim O4_1 \\sim O3_1 \\sim O1_1 \\sim O2_1: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Cl1_2 \\sim O4_2 \\sim O3_2 \\sim O1_2 \\sim O2_2: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C1_3 \\sim C3_3 \\sim C2_3 \\sim O1_3 \\sim N1_3: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C1_4 \\sim C3_4 \\sim C2_4 \\sim O1_4 \\sim N1_4: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 Cl1_1, O4_1, O3_1, O1_1, O2_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1_2, O4_2, O3_2, O1_2, O2_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_3, C3_3, C2_3, O1_3, N1_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_4, C3_4, C2_4, O1_4, N1_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C1)=Sof(H1)=Sof(O1)=Sof(N1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(O1)=Sof(N1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
 Fixed Sof: Cl1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) Cl1(0.5) O1(0.5) O2(0.5)
 O3(0.5) O4(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C20(H20A,H20B)
7.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C25(H25), C26(H26),
 C27(H27), C30(H30), C1(H1), C1(H1)
7.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_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 1.589
_oxdiff_exptl_absorpt_empirical_full_min 0.695