Exploring Au(i) involving halogen bonding with N-heterocyclic carbene Au(i) aryl complexes in crystalline media
Mikherdov, Alexander S.; Jin, Mingoo; Ito, Hajime; Chemical Science 14 (2023) 4485–4494; doi:10.1039/D3SC00373F

data_1568835
_publ_section_title
;
 Exploring Au(i) involving halogen bonding with N-heterocyclic carbene
 Au(i) aryl complexes in crystalline media
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4485
_journal_page_last               4494
_journal_paper_doi               10.1039/D3SC00373F
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C26 H30 Au N3, 1.5(C6 H6)'
_chemical_formula_sum            'C35 H39 Au N3'
_chemical_formula_weight         698.686
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-24
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                89.314(2)
_cell_angle_beta                 78.497(2)
_cell_angle_gamma                87.861(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2965(2)
_cell_length_b                   11.9629(3)
_cell_length_c                   16.0732(3)
_cell_measurement_reflns_used    32103
_cell_measurement_temperature    123
_cell_measurement_theta_max      74.8130
_cell_measurement_theta_min      3.7130
_cell_volume                     1562.12(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9933
_diffrn_measured_fraction_theta_max 0.9523
_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     34.00  64.00   0.50    0.05    --   54.00  79.00  47.74   60
  2  \w     32.00  59.00   0.50    0.05    --   54.00  80.00  21.92   54
  3  \w     34.00  59.00   0.50    0.05    --   54.00  78.00 -41.55   50
  4  \w     37.00  62.00   0.50    0.05    --   58.00  80.00 -85.70   50
  5  \w     37.00  75.00   0.50    0.05    --   58.00  77.00-109.89   76
  6  \w     33.00  60.00   0.50    0.05    --   54.00  78.00-173.30   54
  7  \w     37.00  63.00   0.50    0.05    --   58.00  78.00-174.04   52
  8  \w     34.00  65.00   0.50    0.05    --   54.00  78.00-133.39   62
  9  \w     34.00  59.00   0.50    0.05    --   54.00  77.00   6.51   50
 10  \w     39.00  68.00   0.50    0.05    --   58.00  73.00  18.70   58
 11  \w     44.00  75.00   0.50    0.05    --   62.00  73.00  44.43   62
 12  \w     39.00  65.00   0.50    0.05    --   58.00  73.00  74.71   52
 13  \w     40.00  65.00   0.50    0.05    --   58.00  73.00 110.95   50
 14  \w     34.00  61.00   0.50    0.05    --   54.00  75.00 129.94   54
 15  \w     86.00 112.00   0.50    0.05    --   54.00  75.00 129.94   52
 16  \w     41.00  66.00   0.50    0.05    --   58.00  72.00  37.12   50
 17  \w     50.00  78.00   0.50    0.05    --   66.00  68.00 131.09   56
 18  \w     40.00  79.00   0.50    0.05    --   58.00  72.00 -18.72   78
 19  \w     44.00  70.00   0.50    0.05    --   62.00  70.00 -42.53   52
 20  \w     50.00  76.00   0.50    0.05    --   66.00  67.00 -61.29   52
 21  \w     40.00  69.00   0.50    0.05    --   58.00  72.00 -82.61   58
 22  \w     34.00  69.00   0.50    0.05    --  102.75 -57.00 -90.00   70
 23  \w     31.00  59.00   0.50    0.05    --  102.75 -57.00-120.00   56
 24  \w     31.00  68.00   0.50    0.05    --  102.75 -57.00-150.00   74
 25  \w     25.00  57.00   0.50    0.05    --   48.53-135.00-141.00   64
 26  \w     62.00  98.00   0.50    0.05    --   48.53-135.00-141.00   72
 27  \w     46.00  98.00   0.50    0.05    --   48.53-134.00  37.00  104
 28  \w     32.00  91.00   0.50    0.05    --  102.75 -99.00  30.00  118
 29  \w     62.00  88.00   0.50    0.05    --  102.75-134.00  37.00   52
 30  \w     32.00  90.00   0.50    0.05    --  102.75 -99.00-150.00  116
 31  \w     68.00 102.00   0.50    0.05    --  102.75-135.00-141.00   68
 32  \w    -67.00 -41.00   0.50    0.05    -- -102.00  77.00 -60.00   52
 33  \w   -116.00 -87.00   0.50    0.05    -- -102.00  77.00 -60.00   58
 34  \w    -65.00 -40.00   0.50    0.05    -- -102.00  57.00  60.00   50
 35  \w    -68.00 -34.00   0.50    0.05    -- -102.00  77.00 120.00   68
 36  \w    -64.00 -32.00   0.50    0.05    -- -102.00  57.00 120.00   64
 37  \w    -64.00 -30.00   0.50    0.05    -- -102.00  57.00 150.00   68
 38  \w   -108.00 -82.00   0.50    0.05    -- -102.00  77.00 120.00   52
 39  \w    -96.00 -69.00   0.50    0.05    --  -90.00 -80.00 106.63   54
 40  \w    -79.00 -52.00   0.50    0.05    --  -74.00 -79.00   6.66   54
 41  \w    -84.00 -57.00   0.50    0.05    --  -78.00 -79.00 -37.30   54
 42  \w    -75.00 -49.00   0.50    0.05    --  -70.00 -78.00 -25.25   52
 43  \w    -80.00 -53.00   0.50    0.05    --  -74.00 -79.00 -60.46   54
 44  \w    -93.00 -66.00   0.50    0.05    --  -86.00 -78.00 -80.73   54
 45  \w    -76.00 -49.00   0.50    0.05    --  -70.00 -79.00-127.96   54
 46  \w    -84.00 -58.00   0.50    0.05    --  -78.00 -78.00-112.37   52
 47  \w   -140.00-113.00   0.50    0.05    --  -70.00 -78.00 -25.25   54
 48  \w    -92.00 -66.00   0.50    0.05    --  -82.00 -76.00 -10.52   52
 49  \w    -63.00 -37.00   0.50    0.05    --  -58.00 -77.00 124.08   52
 50  \w    -67.00 -42.00   0.50    0.05    --  -62.00 -74.00  44.95   50
 51  \w    -74.00 -42.00   0.50    0.05    --  -62.00 -75.00 102.18   64
 52  \w    -80.00 -54.00   0.50    0.05    --  -74.00 -76.00 111.13   52
 53  \w    -86.00 -59.00   0.50    0.05    --  -78.00 -75.00 147.71   54
 54  \w    -72.00 -47.00   0.50    0.05    --  -66.00 -73.00 121.69   50
 55  \w    -85.00 -59.00   0.50    0.05    --  -78.00 -72.00  93.60   52
 56  \w   -159.00 -70.00   0.50    0.05    --  -90.00 -76.00 109.43  178
 57  \w   -146.00-120.00   0.50    0.05    --  -90.00 -72.00 122.53   52
 58  \w   -119.00 -71.00   0.50    0.05    --  -90.00 -72.00 122.53   96
 59  \w    -89.00 -63.00   0.50    0.05    --  -82.00 -73.00  46.78   52
 60  \w    -86.00 -55.00   0.50    0.05    --  -74.00 -72.00  54.58   62
 61  \w   -173.00 -84.00   0.50    0.05    -- -102.00 -71.00  78.00  178
 62  \w   -160.00 -72.00   0.50    0.05    --  -90.00 -71.00 157.10  176
 63  \w   -174.00-117.00   0.50    0.05    -- -102.00 -72.00 -80.05  114
 64  \w   -112.00 -83.00   0.50    0.05    -- -102.00 -72.00 -80.05   58
 65  \w   -116.00 -68.00   0.50    0.05    --  -86.00 -71.00-178.66   96
 66  \w    -89.00 -63.00   0.50    0.05    --  -82.00 -72.00 -70.54   52
 67  \w   -173.00 -84.00   0.50    0.05    -- -102.00 -71.00 -53.56  178
 68  \w   -151.00-125.00   0.50    0.05    --  -86.00 -70.00   0.62   52
 69  \w   -113.00 -68.00   0.50    0.05    --  -86.00 -70.00   0.62   90
 70  \w    -89.00 -64.00   0.50    0.05    --  -82.00 -70.00 133.89   50
 71  \w    -71.00 -45.00   0.50    0.05    --  -62.00 -69.00 163.72   52
 72  \w    -71.00 -44.00   0.50    0.05    --  -62.00 -70.00 147.87   54
 73  \w    -86.00 -61.00   0.50    0.05    --  -78.00 -69.00 -91.89   50
 74  \w    -74.00 -49.00   0.50    0.05    --  -66.00 -68.00-128.86   50
 75  \w   -109.00 -75.00   0.50    0.05    --  -90.00 -68.00-159.90   68
 76  \w   -159.00-115.00   0.50    0.05    --  -90.00 -68.00-159.90   88
 77  \w   -142.00 -77.00   0.50    0.05    --  -94.00 -67.00-140.48  130
 78  \w   -109.00 -78.00   0.50    0.05    --  -94.00 -67.00-124.68   62
 79  \w   -105.00 -77.00   0.50    0.05    --  -94.00 -67.00 -57.83   56
 80  \w   -108.00 -81.00   0.50    0.05    --  -98.00 -67.00 -44.43   54
 81  \w   -114.00 -81.00   0.50    0.05    --  -98.00 -67.00 -94.36   66
 82  \w   -166.00-125.00   0.50    0.05    --  -98.00 -67.00 -94.36   82
 83  \w    -90.00 -65.00   0.50    0.05    --  -82.00 -67.00  66.60   50
 84  \w    -78.00 -53.00   0.50    0.05    --  -70.00 -67.00 153.38   50
 85  \w   -164.00 -81.00   0.50    0.05    --  -98.00 -68.00 179.73  166
 86  \w   -136.00 -77.00   0.50    0.05    --  -94.00 -67.00  84.39  118
 87  \w   -165.00 -77.00   0.50    0.05    --  -94.00 -67.00  48.29  176
 88  \w   -165.00 -79.00   0.50    0.05    --  -94.00 -66.00 -12.91  172
 89  \w   -103.00 -78.00   0.50    0.05    --  -94.00 -66.00 -35.58   50
 90  \w   -166.00 -78.00   0.50    0.05    --  -94.00 -66.00  19.45  176
 91  \w   -156.00-131.00   0.50    0.05    --  -94.00 -66.00 -35.58   50
 92  \w   -166.00-139.00   0.50    0.05    --  -94.00 -67.00-124.68   54
 93  \w    -79.00 -54.00   0.50    0.05    --  -70.00 -66.00-170.43   50
 94  \w    -94.00 -69.00   0.50    0.05    --  -82.00 -65.00-135.40   50
 95  \w   -120.00 -78.00   0.50    0.05    --  -94.00 -66.00 -77.13   84
 96  \w   -107.00 -74.00   0.50    0.05    --  -90.00 -65.00-124.86   66
 97  \w   -158.00 -78.00   0.50    0.05    --  -94.00 -66.00  69.41  160
 98  \w    -86.00 -59.00   0.50    0.05    --  -74.00 -65.00 108.78   54
 99  \w    -83.00 -58.00   0.50    0.05    --  -74.00 -65.00 167.07   50
100  \w    -91.00 -66.00   0.50    0.05    --  -82.00 -65.00 145.56   50
101  \w   -161.00-122.00   0.50    0.05    --  -90.00 -65.00-117.37   78
102  \w    -91.00 -66.00   0.50    0.05    --  -82.00 -65.00-179.19   50
103  \w    -87.00 -62.00   0.50    0.05    --  -78.00 -65.00-153.50   50
104  \w    -99.00 -74.00   0.50    0.05    --  -90.00 -65.00-117.37   50
105  \w    -87.00 -62.00   0.50    0.05    --  -78.00 -65.00-120.72   50
106  \w    -96.00 -71.00   0.50    0.05    --  -86.00 -65.00-142.07   50
107  \w   -120.00 -70.00   0.50    0.05    --  -86.00 -65.00 122.21  100
108  \w    -83.00 -58.00   0.50    0.05    --  -74.00 -65.00 179.33   50
109  \w    -91.00 -66.00   0.50    0.05    --  -82.00 -65.00 152.24   50
110  \w    -87.00 -62.00   0.50    0.05    --  -78.00 -65.00 151.99   50
111  \w    -81.00 -56.00   0.50    0.05    --  -70.00 -65.00 128.62   50
112  \w    -83.00 -58.00   0.50    0.05    --  -74.00 -64.00  60.75   50
113  \w    -96.00 -70.00   0.50    0.05    --  -86.00 -64.00  43.33   52
114  \w    -88.00 -62.00   0.50    0.05    --  -78.00 -64.00  14.79   52
115  \w    -83.00 -58.00   0.50    0.05    --  -74.00 -64.00  32.73   50
116  \w   -119.00 -75.00   0.50    0.05    --  -90.00 -64.00  21.22   88
117  \w    -89.00 -62.00   0.50    0.05    --  -78.00 -64.00 -28.76   54
118  \w    -99.00 -74.00   0.50    0.05    --  -90.00 -64.00 -61.85   50
119  \w    -95.00 -70.00   0.50    0.05    --  -86.00 -64.00 -57.64   50
120  \w    -91.00 -66.00   0.50    0.05    --  -82.00 -64.00 -91.41   50
121  \w    -91.00 -66.00   0.50    0.05    --  -82.00 -64.00 -41.51   50
122  \w    -85.00 -59.00   0.50    0.05    --  -74.00 -63.00  -3.93   52
123  \w    -96.00 -71.00   0.50    0.05    --  -86.00 -63.00  15.99   50
124  \w    -89.00 -64.00   0.50    0.05    --  -78.00 -63.00  44.20   50
125  \w   -109.00 -64.00   0.50    0.05    -- -102.00 125.00  60.00   90
126  \w    -83.00 -58.00   0.50    0.05    --  -48.53 135.00 -76.00   50
127  \w   -118.00 -36.00   0.50    0.05    -- -102.00 135.00 -76.00  164
128  \w    -77.00 -52.00   0.50    0.05    --  -48.53 134.00 104.00   50
129  \w   -117.00 -39.00   0.50    0.05    -- -102.00 134.00 104.00  156
130  \w   -110.00 -31.00   0.50    0.05    -- -102.00 125.00-120.00  158
131  \w    -36.00 -11.00   0.50    0.05    --  -34.00 -83.00 -40.97   50
132  \w   -118.00 -85.00   0.50    0.05    --  -48.53-135.00-141.00   66
133  \w   -145.00-120.00   0.50    0.05    -- -102.00-135.00-141.00   50
134  \w   -110.00 -85.00   0.50    0.05    --  -48.53-134.00  37.00   50
135  \w   -146.00-121.00   0.50    0.05    -- -102.00-134.00  37.00   50
136  \w     72.00  97.00   0.50    0.05    --   48.53 135.00 -76.00   50
137  \w     76.00 103.00   0.50    0.05    --   48.53 134.00 104.00   54
138  \w    -41.00 -16.00   0.50    0.05    --    6.00 128.00  30.74   50
139  \w    -38.00 -13.00   0.50    0.05    --    6.00 123.00-165.62   50
140  \w     -8.00  21.00   0.50    0.05    --   22.00 100.00  99.28   58
141  \w    -10.00  20.00   0.50    0.05    --   18.00  99.00 160.84   60
142  \w     -9.00  19.00   0.50    0.05    --   18.00  98.00  -8.58   56
143  \w      7.00  33.00   0.50    0.05    --   34.00  91.00 171.85   52
144  \w      9.00  36.00   0.50    0.05    --   34.00  91.00-116.76   54
145  \w     94.00 120.00   0.50    0.05    --  102.75 135.00 -76.00   52
146  \w    143.00 168.00   0.50    0.05    --  102.75 134.00 104.00   50
147  \w     99.00 124.00   0.50    0.05    --  102.75 134.00 104.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0024114000
_diffrn_orient_matrix_UB_12      0.1219833000
_diffrn_orient_matrix_UB_13      -0.0319246000
_diffrn_orient_matrix_UB_21      0.0389682000
_diffrn_orient_matrix_UB_22      -0.0414918000
_diffrn_orient_matrix_UB_23      -0.0924559000
_diffrn_orient_matrix_UB_31      -0.1855508000
_diffrn_orient_matrix_UB_32      -0.0024331000
_diffrn_orient_matrix_UB_33      0.0000722000
_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  0.0887
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.9933
_diffrn_reflns_Laue_measured_fraction_max 0.9523
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58493
_diffrn_reflns_point_group_measured_fraction_full 0.9933
_diffrn_reflns_point_group_measured_fraction_max 0.9523
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.65
_diffrn_reflns_theta_min         5.62
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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    1.485
_exptl_crystal_description       irregular
_exptl_crystal_F_000             692.312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.3485
_refine_diff_density_min         -0.8802
_refine_diff_density_rms         0.1716
_refine_ls_d_res_high            0.7958
_refine_ls_d_res_low             7.8751
_refine_ls_goodness_of_fit_ref   1.0401
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6193
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.0152
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+5.3994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5924
_reflns_number_total             6193
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc00373f3.cif
_cod_data_source_block           1Py-C6H6_123K
_cod_depositor_comments
'Adding full bibliography for 1568831--1568854.cif.'
_cod_database_code               1568835
_chemical_oxdiff_formula         'Au N C H'
_olex2_refinement_description
;
1. Restrained distances
 C3S'-C2S'
 1.35 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C3S \\sim C4S \\sim C5S \\sim C6S \\sim C1S \\sim C2S: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C9 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C11 \\sim C10 \\sim C12:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(C10) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.02
Uanis(C10) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C12)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C11) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C3S) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C6S)
\\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C4S) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.02
Uanis(C3S') \\sim Ueq, Uanis(C2S') \\sim Ueq, Uanis(C1S') \\sim Ueq,
Uanis(C3S') \\sim Ueq, Uanis(C2S') \\sim Ueq, Uanis(C1S') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C2(H2a,H2b)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C8(H8), C26(H26), C25(H25), C23(H23), C5S(H5S), C24(H24),
 C3S(H3S), C2S(H2S), C4S(H4S), C6S(H6S), C1S(H1S), C6(H6), C3S'(H3S'),
 C2S'(H2S'), C1S'(H1S')
3.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C20(H20a,H20b,H20c), C12(H12a,H12b,H12c), C19(H19a,H19b,
 H19c), C11(H11a,H11b,H11c), C10(H10a,H10b,H10c)
;
_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 2.864
_oxdiff_exptl_absorpt_empirical_full_min 0.300