Metal Doping of Au<sub>25</sub>(SR)<sub>18</sub><sup>-</sup> Clusters: Insights and Hindsights.
Fei, Wenwen; Antonello, Sabrina; Dainese, Tiziano; Dolmella, Alessandro; Lahtinen, Manu; Rissanen, Kari; Venzo, Alfonso; Maran, Flavio; Journal of the American Chemical Society 141 (2019) 16033–16045; doi:10.1021/jacs.9b08228

data_4128351
_publ_section_title
;
 Metal Doping of Au<sub>25</sub>(SR)<sub>18</sub><sup>-</sup> Clusters:
 Insights and Hindsights.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16033
_journal_page_last               16045
_journal_paper_doi               10.1021/jacs.9b08228
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C72 H162 Au24 Cd1 S18'
_chemical_formula_sum            'C72 H162 Au24 Cd S18'
_chemical_formula_weight         6444.68
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                107.5800(10)
_cell_angle_beta                 91.3370(10)
_cell_angle_gamma                117.2220(10)
_cell_formula_units_Z            2
_cell_length_a                   16.2635(2)
_cell_length_b                   17.3283(2)
_cell_length_c                   25.0097(3)
_cell_measurement_reflns_used    71119
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.5480
_cell_measurement_theta_min      2.9220
_cell_volume                     5865.40(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (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      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_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     -1.00  24.00   1.00    1.50    --   38.00  94.00 163.63   25
  2  \w      0.00  25.00   1.00    1.50    --   38.00  91.00  62.37   25
  3  \w    -62.00 -21.00   1.00    1.50    --  -41.65 -37.00  30.00   41
  4  \w    -92.00 -15.00   1.00    1.50    --  -41.65 -57.00   0.00   77
  5  \w    -69.00  31.00   1.00    1.50    --  -41.65  57.00-180.00  100
  6  \w    -82.00  -2.00   1.00    1.50    --  -41.65 125.00 -30.00   80
  7  \w   -116.00 -89.00   1.00    1.50    --  -41.65 -37.00  30.00   27
  8  \w    -96.00  -2.00   1.00    1.50    --  -41.65 125.00-120.00   94
  9  \w   -113.00 -20.00   1.00    1.50    --  -41.65 -37.00 120.00   93
 10  \w   -114.00 -15.00   1.00    1.50    --  -41.65 -52.00-136.00   99
 11  \w     11.00  36.00   1.00    1.50    --   46.00  84.00 -96.75   25
 12  \w     11.00  36.00   1.00    1.50    --   46.00  84.00 127.64   25
 13  \w     16.00  41.00   1.00    1.50    --   50.00  82.00  35.96   25
 14  \w     16.00  41.00   1.00    1.50    --   50.00  82.00 -45.32   25
 15  \w     17.00  42.00   1.00    1.50    --   50.00  80.00-160.31   25
 16  \w     25.00  67.00   1.00    1.50    --   58.00  77.00-131.48   42
 17  \w     34.00  61.00   1.00    1.50    --   66.00  75.00   2.48   27
 18  \w     33.00  59.00   1.00    1.50    --   66.00  77.00 -77.87   26
 19  \w     38.00  64.00   1.00    1.50    --   70.00  75.00  53.68   26
 20  \w     37.00  63.00   1.00    1.50    --   70.00  77.00  84.16   26
 21  \w     37.00  63.00   1.00    1.50    --   70.00  77.00 160.42   26
 22  \w     38.00  64.00   1.00    1.50    --   70.00  76.00 119.69   26
 23  \w     37.00  63.00   1.00    1.50    --   70.00  77.00  22.01   26
 24  \w     38.00  63.00   1.00    1.50    --   70.00  77.00 -38.91   25
 25  \w     37.00  64.00   1.00    1.50    --   70.00  77.00-116.03   27
 26  \w    116.00 143.00   1.00    1.50    --   70.00  77.00  22.01   27
 27  \w     41.00  67.00   1.00    1.50    --   74.00  77.00-162.63   26
 28  \w     41.00  67.00   1.00    1.50    --   74.00  77.00 -65.13   26
 29  \w     47.00  73.00   1.00    7.00    --   78.00  69.00 -13.91   26
 30  \w     51.00  77.00   1.00    7.00    --   82.00  69.00  50.43   26
 31  \w     82.00 133.00   1.00    7.00    --   82.00  69.00  50.43   51
 32  \w    118.00 145.00   1.00    7.00    --   82.00  74.00 115.46   27
 33  \w     50.00  76.00   1.00    7.00    --   82.00  74.00 115.46   26
 34  \w     49.00  75.00   1.00    7.00    --   82.00  77.00 154.07   26
 35  \w     53.00  80.00   1.00    7.00    --   82.00  64.00  86.67   27
 36  \w     57.00  84.00   1.00    7.00    --   86.00  63.00-104.53   27
 37  \w     55.00  81.00   1.00    7.00    --   86.00  69.00   1.99   26
 38  \w    118.00 159.00   1.00    7.00    --   90.00  66.00-148.80   41
 39  \w     60.00  93.00   1.00    7.00    --   90.00  66.00-148.80   33
 40  \w     60.00  87.00   1.00    7.00    --   90.00  66.00  21.79   27
 41  \w     62.00  88.00   1.00    7.00    --   90.00  55.00-160.97   26
 42  \w     63.00  90.00   1.00    7.00    --   94.00  69.00 -91.95   27
 43  \w     64.00  97.00   1.00    7.00    --   94.00  69.00 -65.58   33
 44  \w     72.00  97.00   1.00    7.00    --  102.00  71.00 106.84   25
 45  \w    151.00 178.00   1.00    7.00    --  106.00  76.00 -58.69   27
 46  \w     74.00 101.00   1.00    7.00    --  106.00  76.00 -58.69   27
 47  \w    118.00 174.00   1.00    7.00    --  112.00  74.00 131.26   56
 48  \w     36.00  65.00   1.00    7.00    --  112.00-111.00 -30.00   29
 49  \w     80.00 115.00   1.00    7.00    --  112.00  74.00 131.26   35
 50  \w     47.00  77.00   1.00    7.00    --  112.00-111.00 120.00   30
 51  \w     80.00 174.00   1.00    7.00    --  112.00  76.00 113.09   94
 52  \w     36.00 116.00   1.00    7.00    --  112.00-111.00-120.00   80
 53  \w    126.00 170.00   1.00    7.00    --  112.00  77.00  60.00   44
 54  \w     79.00 105.00   1.00    7.00    --  112.00  77.00  60.00   26
 55  \w     70.00  98.00   1.00    7.00    --  112.00 -94.00   0.00   28
 56  \w     79.00 173.00   1.00    7.00    --  112.00  77.00   0.00   94
 57  \w     79.00 173.00   1.00    7.00    --  112.00  77.00-180.00   94
 58  \w     83.00 116.00   1.00    7.00    --  112.00-111.00 120.00   33
 59  \w    135.00 167.00   1.00    7.00    --  112.00  77.00 150.00   32
 60  \w     84.00 114.00   1.00    7.00    --  112.00-111.00 -30.00   30
 61  \w     79.00 133.00   1.00    7.00    --  112.00  77.00 150.00   54
 62  \w    136.00 174.00   1.00    7.00    --  112.00  77.00  30.00   38
 63  \w     79.00 106.00   1.00    7.00    --  112.00  77.00  30.00   27
 64  \w     45.00 105.00   1.00    7.00    --  112.00 -94.00 150.00   60
 65  \w     79.00 178.00   1.00    7.00    --  112.00  77.00-120.00   99
 66  \w    116.00 177.00   1.00    7.00    --  112.00  77.00-150.00   61
 67  \w     84.00 109.00   1.00    7.00    --  112.00  61.00 -60.00   25
 68  \w     37.00 116.00   1.00    7.00    --  112.00-111.00 -90.00   79
 69  \w     79.00 106.00   1.00    7.00    --  112.00  77.00-150.00   27
 70  \w     38.00  77.00   1.00    7.00    --  112.00 -77.00-180.00   39
 71  \w     83.00 150.00   1.00    7.00    --  112.00  61.00  60.00   67
 72  \w     79.00 166.00   1.00    7.00    --  112.00  77.00 -90.00   87
 73  \w     36.00 103.00   1.00    7.00    --  112.00 -94.00-180.00   67
 74  \w     85.00 116.00   1.00    7.00    --  112.00-111.00  60.00   31
 75  \w     45.00  81.00   1.00    7.00    --  112.00-111.00  60.00   36
 76  \w     52.00 141.00   1.00    7.00    --  112.00 -61.00-120.00   89
 77  \w    127.00 178.00   1.00    7.00    --  112.00  77.00  90.00   51
 78  \w    111.00 138.00   1.00    7.00    --  112.00 -77.00-180.00   27
 79  \w     80.00 110.00   1.00    7.00    --  112.00  77.00  90.00   30
 80  \w     79.00 158.00   1.00    7.00    --  112.00  77.00 -30.00   79
 81  \w    111.00 178.00   1.00    7.00    --  112.00  61.00 -60.00   67
 82  \w     83.00 145.00   1.00    7.00    --  112.00  61.00  30.00   62
 83  \w     56.00  91.00   1.00    7.00    --  112.00 -94.00 120.00   35
 84  \w     83.00 157.00   1.00    7.00    --  112.00  61.00  90.00   74
 85  \w     83.00 146.00   1.00    7.00    --  112.00  61.00-120.00   63
 86  \w     52.00  93.00   1.00    7.00    --  112.00-111.00  90.00   41
 87  \w     84.00 146.00   1.00    7.00    --  112.00  61.00-150.00   62
 88  \w     84.00 144.00   1.00    7.00    --  112.00  61.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0011701000
_diffrn_orient_matrix_UB_12      0.0775483000
_diffrn_orient_matrix_UB_13      -0.0185127000
_diffrn_orient_matrix_UB_21      -0.0724603000
_diffrn_orient_matrix_UB_22      0.0049672000
_diffrn_orient_matrix_UB_23      0.0375413000
_diffrn_orient_matrix_UB_31      0.0807637000
_diffrn_orient_matrix_UB_32      0.0732707000
_diffrn_orient_matrix_UB_33      0.0507981000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            141581
_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         72.000
_diffrn_reflns_theta_min         2.980
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    59.438
_exptl_absorpt_correction_T_max  0.299
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.649
_exptl_crystal_description       plate
_exptl_crystal_F_000             5652
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.930
_refine_diff_density_min         -2.836
_refine_diff_density_rms         0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         23069
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0659P)^2^+37.3294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21220
_reflns_number_total             23069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b08228_si_007.cif
_cod_data_source_block           icosahedral_wf120_1_r2-abs
_cod_original_cell_volume        5865.40(13)
_cod_database_code               4128351
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C72 H162 S18 Au24 Cd1'
_chemical_oxdiff_usercomment     'blackish brown clustered plates'
_shelx_estimated_absorpt_t_max   0.269
_shelx_estimated_absorpt_t_min   0.027
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Au25, Cd25}
{Au2, Cd2}
{Au6, Cd6}
{Au3, Cd3}
{Au22, Cd22}
{Au21, Cd21}
{Au20, Cd20}
{Au23, Cd23}
{Au5, Cd5}
{Au7, Cd7}
{Au4, Cd4}
{Au24, Cd24}
3. Restrained distances
 C42-C43
 1.51 with sigma of 0.02
 C1-C2A
 1.51 with sigma of 0.02
 C2A-C3A
 1.51 with sigma of 0.02
 C3A-C4A
 1.51 with sigma of 0.02
 C25-C26A
 1.51 with sigma of 0.02
 C26A-C27A
 1.51 with sigma of 0.02
 C27A-C28A
 1.51 with sigma of 0.02
 C1-C2B
 1.51 with sigma of 0.02
 C2B-C3B
 1.51 with sigma of 0.02
 C3B-C4B
 1.51 with sigma of 0.02
 C25-C26B
 1.51 with sigma of 0.02
 C26B-C27B
 1.51 with sigma of 0.02
 C27B-C28B
 1.51 with sigma of 0.02
 C18A-C17 = C18B-C17 = C19B-C18B = C19A-C18A = C20A-C19A = C20B-C19B
 1.51 with sigma of 0.02
 C57-C58B \\sim C58A-C57 \\sim C59A-C58A \\sim C59B-C58B \\sim C59A-C60A
 with sigma of 0.02
 C60B-C59B \\sim C59B-C58B \\sim C59A-C58A \\sim C57-C58B \\sim C58A-C57
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C58A \\sim C59A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C60B) \\sim Ueq, Uanis(C60A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Au25) = Uanis(Cd25)
Uanis(Au2) = Uanis(Cd2)
Uanis(Au3) = Uanis(Cd3)
Uanis(Au22) = Uanis(Cd22)
Uanis(Au21) = Uanis(Cd21)
Uanis(C1) = Uanis(C2A) = Uanis(C2B) = Uanis(C3A) = Uanis(C4A) = Uanis(C3B) =
Uanis(C4B)
Uanis(C25) = Uanis(C26A) = Uanis(C27A) = Uanis(C28A) = Uanis(C26B) =
Uanis(C27B) = Uanis(C28B)
Uanis(C59B) = Uanis(C58B)
Uanis(C60A) = Uanis(C60B)
Uanis(C17) = Uanis(C18A) = Uanis(C19A) = Uanis(C20A) = Uanis(C18B) =
Uanis(C19B) = Uanis(C20B)
Uanis(Au6) = Uanis(Cd6)
Uanis(Au20) = Uanis(Cd20)
Uanis(Au23) = Uanis(Cd23)
Uanis(Au5) = Uanis(Cd5)
Uanis(Au7) = Uanis(Cd7)
Uanis(Au4) = Uanis(Cd4)
Uanis(Au24) = Uanis(Cd24)
5. Others
 Sof(H1BC)=Sof(H1BD)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18C)=
 Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(C20B)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=
 Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(H45C)=
 Sof(H45D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=Sof(C47B)=Sof(H47C)=Sof(H47D)=
 Sof(C48B)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(H57C)=Sof(H57D)=Sof(C58B)=
 Sof(H58C)=Sof(H58D)=Sof(C59B)=Sof(H59C)=Sof(H59D)=Sof(C60B)=Sof(H60D)=
 Sof(H60E)=Sof(H60F)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=
 Sof(H18B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=
 Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(H45A)=
 Sof(H45B)=Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(C47A)=Sof(H47A)=Sof(H47B)=
 Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(H57A)=Sof(H57B)=Sof(C58A)=
 Sof(H58A)=Sof(H58B)=Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(C60A)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=FVAR(1)
 Fixed Sof: Au2(0.9167) Au3(0.87503) Au4(0.95833) Au5(0.9167) Au6(0.9167)
 Au7(0.9167) Au20(0.95833) Au21(0.9167) Au22(0.9167) Au23(0.9167) Au24(0.9167)
 Au25(0.87503) Cd2(0.0833) Cd3(0.12497) Cd4(0.04167) Cd5(0.0833) Cd6(0.0833)
 Cd7(0.0833) Cd20(0.04167) Cd21(0.0833) Cd22(0.0833) Cd23(0.0833) Cd24(0.0833)
 Cd25(0.12497)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1BC,H1BD), C1(H1AA,H1AB), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,H3AB),
 C3B(H3BA,H3BB), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C17(H17C,H17D), C17(H17A,H17B), C18A(H18A,H18B), C18B(H18C,H18D), C19A(H19A,
 H19B), C19B(H19C,H19D), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C25(H25C,H25D), C25(H25A,H25B), C26A(H26A,H26B), C26B(H26C,H26D), C27A(H27A,
 H27B), C27B(H27C,H27D), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,
 H45B), C45(H45C,H45D), C46A(H46A,H46B), C46B(H46C,H46D), C47A(H47A,H47B),
 C47B(H47C,H47D), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C53(H53A,
 H53B), C54(H54A,H54B), C55(H55A,H55B), C57(H57C,H57D), C57(H57A,H57B),
 C58A(H58A,H58B), C58B(H58C,H58D), C59A(H59A,H59B), C59B(H59C,H59D), C61(H61A,
 H61B), C62A(H62A,H62B), C63(H63A,H63B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B)
6.b Me refined with riding coordinates:
 C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB,H4BC), C8(H8A,H8B,H8C), C12(H12A,H12B,
 H12C), C16(H16A,H16B,H16C), C20A(H20A,H20B,H20C), C20B(H20D,H20E,H20F),
 C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C32(H32A,H32B,H32C), C36(H36A,H36B,
 H36C), C44(H44A,H44B,H44C), C48A(H48A,H48B,H48C), C48B(H48D,H48E,H48F),
 C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C60A(H60A,H60B,H60C), C60B(H60D,H60E,
 H60F), C64(H64A,H64B,H64C), C72(H72A,H72B,H72C)
6.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C40(H40A,H40B,H40C), C68(H68A,H68B,H68C)
;
_shelx_res_checksum              10642
_shelx_hkl_checksum              60828
_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 3.014
_oxdiff_exptl_absorpt_empirical_full_min 0.483