Total Structure Determination of the Largest Alkynyl-Protected fcc Gold Nanocluster Au<sub>110</sub> and the Study on Its Ultrafast Excited-State Dynamics.
Wang, Jia-Qi; Shi, Shuang; He, Rui-Lin; Yuan, Shang-Fu; Yang, Gao-Yuan; Liang, Gui-Jie; Wang, Quan-Ming; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c07397

data_4135282
_publ_section_title
;
 Total Structure Determination of the Largest Alkynyl-Protected fcc Gold
 Nanocluster Au<sub>110</sub> and the Study on Its Ultrafast Excited-State
 Dynamics.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c07397
_journal_year                    2020
_chemical_formula_moiety         'C432 H194 Au110 F144'
_chemical_formula_sum            'C444 H224 Au110 F144 N2'
_chemical_formula_weight         29988.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                67.082(4)
_cell_angle_beta                 85.207(4)
_cell_angle_gamma                84.085(4)
_cell_formula_units_Z            1
_cell_length_a                   25.4658(13)
_cell_length_b                   25.5043(12)
_cell_length_c                   25.6054(12)
_cell_measurement_reflns_used    7296
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      65.6820
_cell_measurement_theta_min      3.7110
_cell_volume                     15219.0(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -62.00  26.00   1.00    4.00    --  -40.81  57.00  90.00   88
  2  \w   -112.00 -13.00   1.00    4.00    --  -40.81 -57.00 150.00   99
  3  \w    -61.00  31.00   1.00    4.00    --  -40.81  57.00 -60.00   92
  4  \w     79.00 162.00   1.00   16.00    --   89.35  45.00  90.00   83
  5  \w     25.00  53.00   1.00   16.00    --   89.35 -95.00  60.00   28
  6  \w    118.00 163.00   1.00   16.00    --   89.35 125.00  60.00   45
  7  \w     23.00 118.00   1.00   16.00    --   89.35 -61.00  90.00   95
  8  \w     17.00  49.00   1.00   16.00    --   89.35 -61.00-150.00   32
  9  \w     73.00 101.00   1.00   16.00    --   89.35-125.00-120.00   28
 10  \w     97.00 162.00   1.00   16.00    --   89.35 125.00  90.00   65
 11  \w     64.00 161.00   1.00   16.00    --   89.35  45.00  30.00   97
 12  \w     81.00 108.00   1.00   16.00    --   89.35 -95.00  60.00   27
 13  \w     62.00 122.00   1.00   16.00    --   89.35 -77.00 -30.00   60
 14  \w     68.00 155.00   1.00   16.00    --   89.35  30.00-180.00   87
 15  \w    103.00 128.00   1.00   16.00    --   89.35 125.00 -30.00   25
 16  \w     23.00 121.00   1.00   16.00    --   89.35-125.00 -60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0121602000
_diffrn_orient_matrix_UB_12      0.0278446000
_diffrn_orient_matrix_UB_13      0.0408654000
_diffrn_orient_matrix_UB_21      -0.0035485000
_diffrn_orient_matrix_UB_22      -0.0578498000
_diffrn_orient_matrix_UB_23      0.0503398000
_diffrn_orient_matrix_UB_31      0.0595554000
_diffrn_orient_matrix_UB_32      -0.0142987000
_diffrn_orient_matrix_UB_33      -0.0085137000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.1276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            96916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        61.000
_diffrn_reflns_theta_max         61.000
_diffrn_reflns_theta_min         3.558
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    49.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
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    3.272
_exptl_crystal_description       plate
_exptl_crystal_F_000             12888
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         3.238
_refine_diff_density_min         -2.304
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1372
_refine_ls_number_reflns         46469
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16379
_reflns_number_total             46469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c07397_si_002.cif
_cod_data_source_block           wjq283a1-r-1
_cod_original_cell_volume        15219.0(13)
_cod_database_code               4135282
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C233-C237
 2.78 with sigma of 0.02
 C233-C234
 1.39 with sigma of 0.02
 C234-C235
 1.39 with sigma of 0.02
 C237-C238
 1.39 with sigma of 0.02
 C238-C233
 1.39 with sigma of 0.02
 C233-C238
 1.39 with sigma of 0.02
 C237-C236
 1.39 with sigma of 0.02
 C235-C236
 1.39 with sigma of 0.02
 C238-C236
 2.78 with sigma of 0.02
 C151-C152
 1.2 with sigma of 0.02
 Au31-C151
 2.1 with sigma of 0.02
 C153-C151
 2.4 with sigma of 0.02
 C152-Au31
 3.5 with sigma of 0.02
 C82-C83
 1.35 with sigma of 0.02
 C83-C81
 2.6 with sigma of 0.02
 C88-C82
 2.2 with sigma of 0.02
 C84-C82
 2.2 with sigma of 0.02
 F12-C19
 1.37 with sigma of 0.02
 F13-C19
 1.37 with sigma of 0.02
 F11-C19
 1.37 with sigma of 0.02
 F12-F13
 2.2 with sigma of 0.02
 F13-F11
 2.2 with sigma of 0.02
 F12-F11
 2.2 with sigma of 0.02
 C99-C96
 1.37 with sigma of 0.02
 F91-C99
 1.37 with sigma of 0.02
 F93-C99
 1.37 with sigma of 0.02
 F92-C99
 1.37 with sigma of 0.02
 F91-F93
 2.2 with sigma of 0.02
 F93-F92
 2.2 with sigma of 0.02
 F92-F91
 2.2 with sigma of 0.02
 F93-C96
 2.35 with sigma of 0.02
 C159-C156
 1.37 with sigma of 0.02
 F152-C159
 1.35 with sigma of 0.02
 F153-C159
 1.35 with sigma of 0.02
 F151-C159
 1.35 with sigma of 0.02
 C159-C155
 2.2 with sigma of 0.02
 C159-C157
 2.2 with sigma of 0.02
 F151-F152
 2.2 with sigma of 0.02
 F152-F153
 2.2 with sigma of 0.02
 F153-F151
 2.2 with sigma of 0.02
 F151-C156
 2.35 with sigma of 0.02
 F152-C156
 2.35 with sigma of 0.02
 F153-C156
 2.35 with sigma of 0.02
 C49-C46
 1.37 with sigma of 0.02
 F42-C49
 1.35 with sigma of 0.02
 F43-C49
 1.35 with sigma of 0.02
 F43-F42
 2.2 with sigma of 0.02
 F41-F43
 2.2 with sigma of 0.02
 F41-F42
 2.2 with sigma of 0.02
 F41-C46
 2.35 with sigma of 0.02
 F43-C46
 2.35 with sigma of 0.02
 C169-F163 = C169-F162
 1.37 with sigma of 0.02
 C109-C107
 2.2 with sigma of 0.02
 C109-C105
 2.2 with sigma of 0.02
 F101-C109
 1.35 with sigma of 0.02
 F103-C109
 1.35 with sigma of 0.02
 F102-C109
 1.35 with sigma of 0.02
 F101-F103
 2.2 with sigma of 0.02
 F101-F102
 2.2 with sigma of 0.02
 F102-F103
 2.2 with sigma of 0.02
 F162-F163
 2.2 with sigma of 0.02
 F163-F161
 2.2 with sigma of 0.02
 F162-F161
 2.2 with sigma of 0.02
 F161-C169
 1.37 with sigma of 0.02
 F163-C169
 1.37 with sigma of 0.02
 F162-C169
 1.37 with sigma of 0.02
 C69-C66
 1.37 with sigma of 0.02
 F61-C69
 1.35 with sigma of 0.02
 F62-C69
 1.35 with sigma of 0.02
 C69-C67
 2.2 with sigma of 0.02
 F61-C66
 2.37 with sigma of 0.02
 F63-C66
 2.37 with sigma of 0.02
 F62-C66
 2.37 with sigma of 0.02
 C99-C97
 2.6 with sigma of 0.02
 C99-C95
 2.6 with sigma of 0.02
 C57-C59
 2.6 with sigma of 0.02
 C89-C86
 1.5 with sigma of 0.02
 C87-C89
 2.6 with sigma of 0.02
 C89-C85
 2.6 with sigma of 0.02
 F83-C89
 1.35 with sigma of 0.02
 F81-C89
 1.35 with sigma of 0.02
 F82-C89
 1.35 with sigma of 0.02
 F81-F83
 2.2 with sigma of 0.02
 F81-F82
 2.2 with sigma of 0.02
 F82-F83
 2.2 with sigma of 0.02
 F212-C219
 1.35 with sigma of 0.02
 F211-C219
 1.35 with sigma of 0.02
 F213-C219
 1.35 with sigma of 0.02
 F213-F211
 2.2 with sigma of 0.02
 F212-F211
 2.2 with sigma of 0.02
 F212-F213
 2.2 with sigma of 0.02
 C199-C196
 1.5 with sigma of 0.02
 C199-C197
 2.5 with sigma of 0.02
 C199-C195
 2.5 with sigma of 0.02
 F193-C199
 1.35 with sigma of 0.02
 F191-C199
 1.35 with sigma of 0.02
 F192-C199
 1.35 with sigma of 0.02
 F192-C196
 2.35 with sigma of 0.02
 C59-C56
 1.5 with sigma of 0.02
 C59-C55
 2.5 with sigma of 0.02
 C59-C57
 2.5 with sigma of 0.02
 F52-C59
 1.35 with sigma of 0.02
 F53-C59
 1.35 with sigma of 0.02
 F51-C59
 1.35 with sigma of 0.02
 F51-F52
 2.2 with sigma of 0.02
 F53-F51
 2.2 with sigma of 0.02
 F52-F53
 2.2 with sigma of 0.02
 F52-C56
 2.35 with sigma of 0.02
 F53-C56
 2.35 with sigma of 0.02
 F51-C56
 2.35 with sigma of 0.02
 C194-C192
 2.54 with sigma of 0.02
 C198-C192
 2.54 with sigma of 0.02
 C139-C136
 1.5 with sigma of 0.02
 C139-C135
 2.5 with sigma of 0.02
 C139-C137
 2.5 with sigma of 0.02
 F131-C139
 1.35 with sigma of 0.02
 F133-C139
 1.35 with sigma of 0.02
 F132-C139
 1.35 with sigma of 0.02
 F132-F131
 2.2 with sigma of 0.02
 F131-F133
 2.2 with sigma of 0.02
 F132-F133
 2.2 with sigma of 0.02
 F132-C136
 2.37 with sigma of 0.02
 F131-C136
 2.37 with sigma of 0.02
 F133-C136
 2.37 with sigma of 0.02
 C186-C189
 1.5 with sigma of 0.02
 C189-C185
 2.5 with sigma of 0.02
 F183-C189
 1.35 with sigma of 0.02
 F181-C189
 1.35 with sigma of 0.02
 F181-C186
 2.37 with sigma of 0.02
 F183-C186
 2.37 with sigma of 0.02
 C46-C49
 1.5 with sigma of 0.02
 F41-C49
 1.35 with sigma of 0.02
 C49-C45
 2.5 with sigma of 0.02
 C49-C47
 2.5 with sigma of 0.02
 F42-C46
 2.37 with sigma of 0.02
 C229-C226
 1.5 with sigma of 0.02
 C229-C227
 2.5 with sigma of 0.02
 C229-C225
 2.5 with sigma of 0.02
 F222-C229
 1.35 with sigma of 0.02
 F221-C229
 1.35 with sigma of 0.02
 F223-C229
 1.35 with sigma of 0.02
 F223-F222
 2.2 with sigma of 0.02
 F223-F221
 2.2 with sigma of 0.02
 F222-F221
 2.2 with sigma of 0.02
 F222-C226
 2.37 with sigma of 0.02
 F223-C226
 2.37 with sigma of 0.02
 F221-C226
 2.37 with sigma of 0.02
 C189-C186
 1.5 with sigma of 0.02
 C189-C187
 2.5 with sigma of 0.02
 F182-C189
 1.35 with sigma of 0.02
 F182-F183
 2.2 with sigma of 0.02
 F181-F183
 2.2 with sigma of 0.02
 F83-C86
 2.37 with sigma of 0.02
 F92-C96
 2.37 with sigma of 0.02
 F91-C96
 2.37 with sigma of 0.02
 F61-F63
 2.2 with sigma of 0.02
 F63-C69
 1.35 with sigma of 0.02
 C66-C69
 1.5 with sigma of 0.02
 C69-C65
 2.5 with sigma of 0.02
 C129-C126
 1.5 with sigma of 0.02
 C129-C125
 2.5 with sigma of 0.02
 C129-C127
 2.5 with sigma of 0.02
 F121-C129
 1.35 with sigma of 0.02
 F122-C129
 1.35 with sigma of 0.02
 F123-C129
 1.35 with sigma of 0.02
 F121-F122
 2.2 with sigma of 0.02
 F122-F123
 2.2 with sigma of 0.02
 F123-F121
 2.2 with sigma of 0.02
 F121-C126
 2.37 with sigma of 0.02
 F122-C126
 2.37 with sigma of 0.02
 F123-C126
 2.37 with sigma of 0.02
 C239-C236
 1.5 with sigma of 0.02
 C239-C237
 2.5 with sigma of 0.02
 C239-C235
 2.5 with sigma of 0.02
 F233-C239
 1.35 with sigma of 0.02
 F231-C239
 1.35 with sigma of 0.02
 C239-F232
 1.35 with sigma of 0.02
 F233-F231
 2.2 with sigma of 0.02
 F232-F231
 2.2 with sigma of 0.02
 F232-F233
 2.2 with sigma of 0.02
 F232-C236
 2.37 with sigma of 0.02
 F231-C236
 2.37 with sigma of 0.02
 F233-C236
 2.37 with sigma of 0.02
 C39-C36
 1.5 with sigma of 0.02
 C39-C37
 2.5 with sigma of 0.02
 C39-C35
 2.5 with sigma of 0.02
 F32-C39
 1.35 with sigma of 0.02
 F31-C39
 1.35 with sigma of 0.02
 F33-C39
 1.35 with sigma of 0.02
 F32-F33
 2.2 with sigma of 0.02
 F32-F31
 2.2 with sigma of 0.02
 F31-F33
 2.2 with sigma of 0.02
 F32-C36
 2.37 with sigma of 0.02
 F33-C36
 2.37 with sigma of 0.02
 F31-C36
 2.37 with sigma of 0.02
 F182-F181
 2.2 with sigma of 0.02
 F182-C186
 2.37 with sigma of 0.02
 C29-C26
 1.5 with sigma of 0.02
 C29-C25
 2.5 with sigma of 0.02
 C29-C27
 2.5 with sigma of 0.02
 F21-C29
 1.35 with sigma of 0.02
 F22-C29
 1.35 with sigma of 0.02
 F23-C29
 1.35 with sigma of 0.02
 F22-F21
 2.2 with sigma of 0.02
 F22-F23
 2.2 with sigma of 0.02
 F21-F23
 2.2 with sigma of 0.02
 F23-C26
 2.37 with sigma of 0.02
 F22-C26
 2.37 with sigma of 0.02
 F21-C26
 2.37 with sigma of 0.02
 C209-C206
 1.5 with sigma of 0.02
 C209-C205
 2.5 with sigma of 0.02
 C209-C207
 2.5 with sigma of 0.02
 F202-F201
 2.2 with sigma of 0.02
 F202-F203
 2.2 with sigma of 0.02
 F202-C206
 2.37 with sigma of 0.02
 F201-F202
 2.2 with sigma of 0.02
 F203-F202
 2.2 with sigma of 0.02
 F203-F201
 2.2 with sigma of 0.02
 F203-C206
 2.37 with sigma of 0.02
 F201-C206
 2.37 with sigma of 0.02
 F202-C209
 1.35 with sigma of 0.02
 F201-C209
 1.35 with sigma of 0.02
 F203-C209
 1.35 with sigma of 0.02
 C179-C176
 1.5 with sigma of 0.02
 C179-C177
 2.5 with sigma of 0.02
 C179-C175
 2.5 with sigma of 0.02
 F171-C179
 1.35 with sigma of 0.02
 F172-C179
 1.35 with sigma of 0.02
 F173-C179
 1.35 with sigma of 0.02
 F172-F171
 2.2 with sigma of 0.02
 F172-F173
 2.2 with sigma of 0.02
 F173-F171
 2.2 with sigma of 0.02
 F171-C176
 2.37 with sigma of 0.02
 F172-C176
 2.37 with sigma of 0.02
 F173-C176
 2.37 with sigma of 0.02
 C142-C141
 1.2 with sigma of 0.02
 C149-C146
 1.5 with sigma of 0.02
 C149-C147
 2.5 with sigma of 0.02
 C149-C145
 2.5 with sigma of 0.02
 C144-C142
 2.54 with sigma of 0.02
 C148-C142
 2.54 with sigma of 0.02
 C148-C141
 3.65 with sigma of 0.02
 C144-C141
 3.65 with sigma of 0.02
 C141-Au31
 1.9 with sigma of 0.02
 C142-Au31
 3.1 with sigma of 0.02
 F112-C119
 1.35 with sigma of 0.02
 F111-C119
 1.35 with sigma of 0.02
 F113-C119
 1.35 with sigma of 0.02
 F112-F111
 2.2 with sigma of 0.02
 F111-F113
 2.2 with sigma of 0.02
 F113-F112
 2.2 with sigma of 0.02
 C119-C116
 1.5 with sigma of 0.02
 C119-C117
 2.5 with sigma of 0.02
 C119-C115
 2.5 with sigma of 0.02
 F112-C116
 2.36 with sigma of 0.02
 F113-C116
 2.36 with sigma of 0.02
 F111-C116
 2.36 with sigma of 0.02
 F193-F191
 2.2 with sigma of 0.02
 F191-F192
 2.2 with sigma of 0.02
 F193-F192
 2.2 with sigma of 0.02
 F191-C196
 2.36 with sigma of 0.02
 F193-C196
 2.36 with sigma of 0.02
 C171-C172
 1.22 with sigma of 0.02
 C43-C42
 1.54 with sigma of 0.02
 C48-C42
 2.33 with sigma of 0.02
 C44-C42
 2.4 with sigma of 0.02
 C172-C173
 1.54 with sigma of 0.02
 C178-C172
 2.54 with sigma of 0.02
 C174-C172
 2.54 with sigma of 0.02
 C221-C222
 1.22 with sigma of 0.02
 Au54-C221
 2 with sigma of 0.02
 Au54-C222
 3.1 with sigma of 0.02
 C223-C222
 1.54 with sigma of 0.02
 C222-C228
 2.54 with sigma of 0.02
 C222-C224
 2.54 with sigma of 0.02
 Au55-C41
 2 with sigma of 0.02
 Au55-C42_$1
 3.1 with sigma of 0.02
 C41-C42_$1
 1.22 with sigma of 0.02
 C43_$1-C42_$1
 1.5 with sigma of 0.02
 C48_$1-C42_$1
 2.5 with sigma of 0.02
 C44_$1-C42_$1
 2.5 with sigma of 0.02
 C249-C246
 1.5 with sigma of 0.02
 C249-C247
 2.5 with sigma of 0.02
 F243-C249
 1.35 with sigma of 0.02
 F242-C249
 1.35 with sigma of 0.02
 F241-C249
 1.35 with sigma of 0.02
 F241-F243
 2.2 with sigma of 0.02
 F243-F242
 2.2 with sigma of 0.02
 F242-F241
 2.2 with sigma of 0.02
 F243-C246
 2.35 with sigma of 0.02
 F242-C246
 2.35 with sigma of 0.02
 F241-C246
 2.35 with sigma of 0.02
 C181_$1-C182_$1
 1.2 with sigma of 0.02
 Au45_$1-C181_$1
 2 with sigma of 0.02
 Au45_$1-C182_$1
 3.1 with sigma of 0.02
 C183_$1-C182_$1
 1.5 with sigma of 0.02
 C188_$1-C182_$1
 2.5 with sigma of 0.02
 C184_$1-C182_$1
 2.5 with sigma of 0.02
 F142-C149
 1.35 with sigma of 0.02
 F143-C149 = F141-C149
 1.35 with sigma of 0.02
 F143-C146
 2.37 with sigma of 0.02
 F142-C146
 2.37 with sigma of 0.02
 F142-F143
 2.2 with sigma of 0.02
 F42_$1-C49_$1
 1.352 with sigma of 0.005
 F42-F41
 2.201 with sigma of 0.005
 F42-F43
 2.196 with sigma of 0.005
 Au12-C81
 2.094 with sigma of 0.005
 C81-C82
 1.433 with sigma of 0.005
 C44_$1-C43_$1 = C44_$1-C45_$1
 1.39 with sigma of 0.005
 C43-C44
 1.39 with sigma of 0.005
 Au2-C31
 2.02 with sigma of 0.005
 C31-C32
 1.22 with sigma of 0.005
 C33-C32
 1.54 with sigma of 0.005
 C33-C31
 2.74 with sigma of 0.005
 Au3-C31
 2.015 with sigma of 0.005
 Au25-C145
 4 with sigma of 0.02
 Au25-C144
 3.65 with sigma of 0.02
 C81_$1-C82_$1 = C81_$1-Au12_$1 = C81_$1-Au25_$1
 1.618 with sigma of 0.005
 C219-C215
 2.5 with sigma of 0.02
 C214-C212
 2.54 with sigma of 0.02
 C215_$1-C214_$1
 1.39 with sigma of 0.00005
 C215-C214
 1.39 with sigma of 0.00005
 C214-C213
 1.39 with sigma of 0.00005
 C219-C216
 1.5 with sigma of 0.02
 F212-C216
 2.35 with sigma of 0.02
 F213-C216
 2.35 with sigma of 0.02
 F211-C216
 2.35 with sigma of 0.02
 C216_$1-C215_$1
 1.39 with sigma of 0.00005
 C215-C216
 1.39 with sigma of 0.00005
 C216-C213
 2.78 with sigma of 0.00005
 C219-C217
 2.5 with sigma of 0.02
 C217-C214
 2.78 with sigma of 0.00005
 C217-C216
 1.39 with sigma of 0.00005
 F13-C16
 2.35 with sigma of 0.02
 F11-C16
 2.35 with sigma of 0.02
 F12-C16
 2.35 with sigma of 0.02
 C19-C17
 2.5 with sigma of 0.02
 C19-C15
 2.5 with sigma of 0.02
 C217_$1-C14
 3.7 with sigma of 0.02
 C212-C218
 2.54 with sigma of 0.02
 C218-C215
 2.78 with sigma of 0.000005
 C213-C218
 1.39 with sigma of 0.000005
 C218-C217
 1.39 with sigma of 0.000005
 C79-C76
 1.54 with sigma of 0.02
 F72-C79
 1.35 with sigma of 0.02
 F73-C79
 1.35 with sigma of 0.02
 F71-C79
 1.35 with sigma of 0.02
 F71-F73
 2.2 with sigma of 0.02
 F72-F71
 2.2 with sigma of 0.02
 F72-F73
 2.2 with sigma of 0.02
 F71-C76
 2.36 with sigma of 0.02
 F72-C76
 2.36 with sigma of 0.02
 F73-C76
 2.36 with sigma of 0.02
 C234-C232 \\sim C232-C238
 with sigma of 0.02
 F141-F142 \\sim F141-F143 \\sim F142-F143
 with sigma of 0.02
3. Restrained planarity
 C222, C221, C225, C224, C223, C228, C227, C226
 with sigma of 0.1
 C202_$1, C201_$1, C203_$1, C208_$1, C207_$1, C206_$1, C205_$1, C204_$1
 with sigma of 0.1
 C231, C232, C233, C238, C237, C236
 with sigma of 0.0005
 C237, C236, C235, C234, C233, C238, C232
 with sigma of 0.1
 C73, C74, C75, C76, C72, C71, C78, C77
 with sigma of 0.1
 C86, C82, C88, C87, C84, C83, C81
 with sigma of 0.1
 C141, C142, C144, C143, C148, C147, C146, C145
 with sigma of 0.1
 C149, C147, C146, C145, C144, C143, C148, C142
 with sigma of 0.1
 Au1, C13, C18, C17, C16, C15, C14, C19
 with sigma of 0.001
 C212, C211, C215, C214, C213, C218, C217, C216
 with sigma of 0.00005
4. Uiso/Uaniso restraints and constraints
C171 \\sim C172 \\sim C175 \\sim C174 \\sim C173 \\sim C178 \\sim C177 \\sim
C176: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C81 \\sim Au25 \\sim Au12: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C81 \\sim C82 \\sim C84 \\sim C83 \\sim C88 \\sim F81 \\sim C87 \\sim C86 \\sim
C85 \\sim F82 \\sim F83 \\sim C89: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C141 \\sim C142 \\sim C143 \\sim C148 \\sim C144 \\sim C145 \\sim C146 \\sim
C147 \\sim C149 \\sim F142 \\sim F141 \\sim F143: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
C231 \\sim C232 \\sim C235 \\sim C233 \\sim C234 \\sim C238 \\sim C237 \\sim
C236 \\sim C239 \\sim F232 \\sim F233 \\sim F231: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
C241 \\sim C242 \\sim C243 \\sim C248 \\sim C247 \\sim C246 \\sim C245 \\sim
C244 \\sim C249 \\sim F242 \\sim F243 \\sim F241: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
F42 \\sim F43 \\sim F41: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
C47 \\sim C48 \\sim C46 \\sim C49 \\sim C45 \\sim C44 \\sim C43: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C29 \\sim C26 \\sim C25 \\sim C23 \\sim C28 \\sim C27 \\sim C24: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C44 \\sim C44 \\sim C43 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C229 \\sim C227 \\sim C226 \\sim C225 \\sim C224 \\sim C228 \\sim C223 \\sim
C222 \\sim C221: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C231 \\sim C231 \\sim C232 \\sim C234 \\sim C235 \\sim C236 \\sim C237 \\sim
C238 \\sim C233 \\sim C239 \\sim F232 \\sim F233 \\sim F231: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C69 \\sim C69 \\sim C66 \\sim C63 \\sim C68 \\sim C67 \\sim C65 \\sim C64 \\sim
C62 \\sim C61: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C81 \\sim C81 \\sim C82 \\sim C83 \\sim C88 \\sim C87 \\sim C86 \\sim C89 \\sim
F81 \\sim F83 \\sim F82 \\sim C85 \\sim C84: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
C69 \\sim F61 \\sim F62 \\sim F63 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim
C63 \\sim C64 \\sim C62 \\sim C61: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C199 \\sim C199 \\sim C191 \\sim C192 \\sim C193 \\sim C198 \\sim C197 \\sim
C196 \\sim C195 \\sim C194 \\sim F193 \\sim F191 \\sim F192: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C196 \\sim C196 \\sim F193 \\sim C199 \\sim F191 \\sim F192 \\sim C197 \\sim
C195 \\sim C198 \\sim C194 \\sim C193 \\sim C192 \\sim C191: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C81 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim
C88 \\sim C89 \\sim F82 \\sim F81 \\sim F83: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
C16 \\sim C15 \\sim C14 \\sim C13 \\sim C18 \\sim C17 \\sim C19: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216 \\sim C217 \\sim
C218 \\sim C219: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
5.a Ternary CH refined with riding coordinates:
 C241(H241)
5.b Aromatic/amide H refined with riding coordinates:
 C225(H225), C224(H224), C228(H228), C227(H227), C58(H58), C57(H57), C55(H55),
 C54(H54), C94(H94), C95(H95), C97(H97), C98(H98), C138(H138), C134(H134),
 C135(H135), C137(H137), C158(H158), C157(H157), C155(H155), C154(H154),
 C174(H174), C175(H175), C177(H177), C178(H178), C18(H18), C17(H17), C15(H15),
 C14(H14), C104(H104), C105(H105), C107(H107), C108(H108), C208(H208),
 C207(H207), C205(H205), C204(H204), C184(H184), C185(H185), C187(H187),
 C188(H188), C115(H115), C117(H117), C118(H118), C114(H114), C164(H164),
 C168(H168), C167(H167), C165(H165), C125(H125), C124(H124), C128(H128),
 C127(H127), C44(H44), C48(H48), C47(H47), C45(H45), C65(H65), C64(H64),
 C68(H68), C67(H67), C24(H24), C28(H28), C27(H27), C25(H25), C34(H34), C38(H38),
  C37(H37), C35(H35), C78(H78), C74(H74), C75(H75), C77(H77), C234(H234),
 C235(H235), C237(H237), C238(H238), C197(H197), C195(H195), C194(H194),
 C198(H198), C215(H215), C214(H214), C218(H218), C217(H217), C88(H88), C87(H87),
  C85(H85), C84(H84), C148(H148), C147(H147), C145(H145), C144(H144),
 C245(H245), C247(H247), C248(H248), C244(H244)
5.c Fitted hexagon refined as free rotating group:
 C225(C224,C223,C228,C227,C226), C53(C58,C57,C56,C55,C54), C93(C94,C95,C96,C97,
 C98), C138(C133,C134,C135,C136,C137), C153(C158,C157,C156,C155,C154),
 C174(C175,C176,C177,C178,C173), C13(C18,C17,C16,C15,C14), C103(C104,C105,C106,
 C107,C108), C203(C208,C207,C206,C205,C204), C183(C184,C185,C186,C187,C188),
 C115(C116,C117,C118,C113,C114), C164(C163,C168,C167,C166,C165), C126(C125,C124,
 C123,C128,C127), C44(C43,C48,C47,C46,C45), C65(C64,C63,C68,C67,C66), C24(C23,
 C28,C27,C26,C25), C34(C33,C38,C37,C36,C35), C78(C73,C74,C75,C76,C77),
 C233(C234,C235,C236,C237,C238), C197(C196,C195,C194,C193,C198), C83(C88,C87,
 C86,C85,C84), C143(C148,C147,C146,C145,C144), C245(C246,C247,C248,C243,C244)
;
_shelx_res_checksum              95522
_shelx_hkl_checksum              7925
_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 23.253
_oxdiff_exptl_absorpt_empirical_full_min 0.393