Homoleptic alkynyl-protected gold nanoclusters with unusual compositions and structures.
Guan, Zong-Jie; Hu, Feng; Li, Jiao-Jiao; Liu, Zi-Rui; Wang, Quan-Ming; Nanoscale 12 (2020) 13346–13350; doi:10.1039/d0nr02986f

data_1558279
_publ_section_title
;
 Homoleptic alkynyl-protected gold nanoclusters with unusual compositions
 and structures.
;
_journal_issue                   25
_journal_name_full               Nanoscale
_journal_page_first              13346
_journal_page_last               13350
_journal_paper_doi               10.1039/d0nr02986f
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C198 H88 Au42 F66'
_chemical_formula_sum            'C198 H88 Au42 F66'
_chemical_formula_weight         11993.27
_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
_audit_creation_date             2020-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-05-24 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                91.916(3)
_cell_angle_beta                 97.441(2)
_cell_angle_gamma                118.103(5)
_cell_formula_units_Z            2
_cell_length_a                   20.0369(8)
_cell_length_b                   20.7253(13)
_cell_length_c                   37.5767(7)
_cell_measurement_reflns_used    15216
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      65.5840
_cell_measurement_theta_min      4.4450
_cell_volume                     13569.1(12)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01(12)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_av_unetI/netI     0.1690
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            74983
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        60.998
_diffrn_reflns_theta_max         60.998
_diffrn_reflns_theta_min         4.032
_exptl_absorpt_coefficient_mu    42.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.935
_exptl_crystal_description       block
_exptl_crystal_F_000             10376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         10.297
_refine_diff_density_min         -6.997
_refine_diff_density_rms         0.863
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2359
_refine_ls_number_reflns         40922
_refine_ls_number_restraints     1984
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.2276
_refine_ls_R_factor_gt           0.1675
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3992
_refine_ls_wR_factor_ref         0.4460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21821
_reflns_number_total             40922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr02986f2.cif
_cod_data_source_block           au42
_cod_depositor_comments
'Adding full bibliography for 1558279--1558280.cif.'
_cod_database_code               1558279
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.133
_shelx_estimated_absorpt_t_min   0.043
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F42-C89
 1.35 with sigma of 0.02
 C101-C103
 2.74 with sigma of 0.02
 C102-C103
 1.46 with sigma of 0.02
 C102-C101
 1.2 with sigma of 0.02
 Au40-C101
 1.89 with sigma of 0.02
 Au40-C102
 3.1 with sigma of 0.02
 C149-C148
 1.54 with sigma of 0.02
 C93-C92
 1.54 with sigma of 0.02
 C92-C96
 4.65 with sigma of 0.02
 C148-F22
 2.36 with sigma of 0.02
 C98-F33
 2.36 with sigma of 0.02
 C98-C99
 1.54 with sigma of 0.02
 F32-C98
 2.36 with sigma of 0.02
 C148-F23
 2.36 with sigma of 0.02
 C91-C93
 2.74 with sigma of 0.02
 F31-C98
 2.36 with sigma of 0.02
 C148-F24
 2.36 with sigma of 0.02
 F32_$2-C97_$2
 3.075 with sigma of 0.02
 C92-Au40
 3.1 with sigma of 0.02
 C91-C92
 1.2 with sigma of 0.02
 C95-C99
 4.55 with sigma of 0.02
 F22-C149
 1.35 with sigma of 0.02
 C95-Au39
 4.4 with sigma of 0.02
 Au15-C95
 4 with sigma of 0.02
 F23-C149
 1.35 with sigma of 0.02
 F24-F22
 2.2 with sigma of 0.02
 F20-C139
 1.35 with sigma of 0.02
 F22-F23
 2.2 with sigma of 0.02
 F24-C149
 1.35 with sigma of 0.02
 C138-F20
 2.36 with sigma of 0.02
 F20-F21
 2.2 with sigma of 0.02
 F19-F20
 2.2 with sigma of 0.02
 F33-C99
 1.35 with sigma of 0.02
 C71-Au39
 1.89 with sigma of 0.02
 F32-C99
 1.35 with sigma of 0.02
 F31-C99
 1.35 with sigma of 0.02
 F32-F33
 2.2 with sigma of 0.02
 C72-C71
 1.2 with sigma of 0.02
 F33-F31
 2.2 with sigma of 0.02
 F40-C89
 1.35 with sigma of 0.02
 C71-C73
 2.74 with sigma of 0.02
 F8_$1-F33_$2
 2.2 with sigma of 0.02
 F41-C89
 1.35 with sigma of 0.02
 C89-C88
 1.54 with sigma of 0.02
 F42-F41
 2.2 with sigma of 0.02
 F41-F40
 2.2 with sigma of 0.02
 F40-F42
 2.2 with sigma of 0.02
 C88-F42
 2.36 with sigma of 0.02
 C88-F41
 2.36 with sigma of 0.02
 C88-F40
 2.36 with sigma of 0.02
 C78-F39
 2.36 with sigma of 0.02
 C78-F37
 2.36 with sigma of 0.02
 F39-F37
 2.2 with sigma of 0.02
 C78-C79
 1.54 with sigma of 0.02
 F37-C79
 1.35 with sigma of 0.02
 F39-C79
 1.35 with sigma of 0.02
 F23-F24
 2.2 with sigma of 0.02
 Au37-C31
 1.89 with sigma of 0.02
 C31-C33
 2.74 with sigma of 0.02
 C218-C219
 1.54 with sigma of 0.02
 F63-C219
 1.35 with sigma of 0.02
 F61-C219
 1.35 with sigma of 0.02
 F62-C219
 1.35 with sigma of 0.02
 F61-C218
 2.36 with sigma of 0.02
 F63-C218
 2.36 with sigma of 0.02
 C218-F62
 2.36 with sigma of 0.02
 F61-F63
 2.2 with sigma of 0.02
 F63-F62
 2.2 with sigma of 0.02
 F62-F61
 2.2 with sigma of 0.02
 F25-F26
 2.2 with sigma of 0.02
 F26-F27
 2.2 with sigma of 0.02
 F27-F25
 2.2 with sigma of 0.02
 F27-C119
 1.35 with sigma of 0.02
 F25-C119
 1.35 with sigma of 0.02
 F26-C119
 1.35 with sigma of 0.02
 C138-C139
 1.54 with sigma of 0.02
 F21-C139
 1.35 with sigma of 0.02
 F19-C139
 1.35 with sigma of 0.02
 F21-C138
 2.36 with sigma of 0.02
 C138-F19
 2.36 with sigma of 0.02
 F21-F19
 2.2 with sigma of 0.02
 F11-F10
 2.2 with sigma of 0.02
 F10-C19
 1.35 with sigma of 0.02
 C19-F11
 1.35 with sigma of 0.02
 C164-C162
 2.56 with sigma of 0.02
 C162-C168
 2.56 with sigma of 0.02
 C163-C162
 1.54 with sigma of 0.02
 C161-C163
 2.74 with sigma of 0.02
 C162-Au42
 3.1 with sigma of 0.02
 C162-C161
 1.2 with sigma of 0.02
 C42-C41
 1.2 with sigma of 0.02
 C42-Au37
 3.1 with sigma of 0.02
 C41-C43
 2.74 with sigma of 0.02
 C42-C43
 1.54 with sigma of 0.02
 Au37-C41
 1.89 with sigma of 0.02
 Au41-C11
 1.89 with sigma of 0.02
 C11-C12
 1.2 with sigma of 0.02
 Au41-C12
 3.1 with sigma of 0.02
 C18-F11
 2.36 with sigma of 0.02
 C18-F10
 2.36 with sigma of 0.02
 C19-C18
 1.54 with sigma of 0.02
 C11-C13
 2.74 with sigma of 0.02
 C12-C13
 1.54 with sigma of 0.02
 C12-C14
 2.56 with sigma of 0.02
 C18-C12
 2.56 with sigma of 0.02
 C152-Au42
 3.1 with sigma of 0.02
 C151-C152
 1.2 with sigma of 0.02
 C151-Au42
 1.89 with sigma of 0.02
 F12-F11
 2.2 with sigma of 0.02
 F10-F12
 2.2 with sigma of 0.02
 F12-C19
 1.35 with sigma of 0.02
 F12-C18
 2.36 with sigma of 0.02
 F8-F7
 2.2 with sigma of 0.02
 F7-C29
 1.35 with sigma of 0.02
 F8-C29
 1.35 with sigma of 0.02
 F9-F7
 2.2 with sigma of 0.02
 F9-F8
 2.2 with sigma of 0.02
 F9-C29
 1.35 with sigma of 0.02
 F14-C159
 1.35 with sigma of 0.02
 F15-C159
 1.35 with sigma of 0.02
 F13-C159
 1.35 with sigma of 0.02
 F13-F14
 2.2 with sigma of 0.02
 F14-F15
 2.2 with sigma of 0.02
 F15-F13
 2.2 with sigma of 0.02
 C167-C169
 2.56 with sigma of 0.02
 C169-C163
 2.56 with sigma of 0.02
 F18-C169
 1.35 with sigma of 0.02
 C168-F18
 2.36 with sigma of 0.02
 C169-F16
 1.35 with sigma of 0.02
 F16-F18
 2.2 with sigma of 0.02
 F16-C168
 2.36 with sigma of 0.02
 C169-F17
 1.35 with sigma of 0.02
 F18-F17
 2.2 with sigma of 0.02
 F17-C168
 2.36 with sigma of 0.02
 F16-F17
 2.2 with sigma of 0.02
 C49-C48
 1.54 with sigma of 0.02
 F6-C49
 1.35 with sigma of 0.02
 F5-C49
 1.35 with sigma of 0.02
 F4-C49
 1.35 with sigma of 0.02
 F6-C48
 2.36 with sigma of 0.02
 C48-F5
 2.36 with sigma of 0.02
 C48-F4
 2.36 with sigma of 0.02
 F5-F4
 2.2 with sigma of 0.02
 F5-F6
 2.2 with sigma of 0.02
 F6-F4
 2.2 with sigma of 0.02
 F60-F58
 2.2 with sigma of 0.02
 F58-F59
 2.2 with sigma of 0.02
 F59-F60
 2.2 with sigma of 0.02
 F60-C209
 1.35 with sigma of 0.02
 F58-C209
 1.35 with sigma of 0.02
 F59-C209
 1.35 with sigma of 0.02
 C189-C188
 1.54 with sigma of 0.02
 F54-C189
 1.35 with sigma of 0.02
 F53-C189
 1.35 with sigma of 0.02
 F52-C189
 1.35 with sigma of 0.02
 C188-F54
 2.36 with sigma of 0.02
 C188-F52
 2.36 with sigma of 0.02
 C188-F53
 2.36 with sigma of 0.02
 F52-F53
 2.2 with sigma of 0.02
 F53-F54
 2.2 with sigma of 0.02
 F54-F52
 2.2 with sigma of 0.02
 F46-F47
 2.2 with sigma of 0.02
 F47-F48
 2.2 with sigma of 0.02
 F48-F46
 2.2 with sigma of 0.02
 F48-C68
 2.36 with sigma of 0.02
 C68-F47
 2.36 with sigma of 0.02
 C68-F46
 2.36 with sigma of 0.02
 F46-C69
 1.35 with sigma of 0.02
 F48-C69
 1.35 with sigma of 0.02
 F47-C69
 1.35 with sigma of 0.02
 C69-C68
 1.54 with sigma of 0.02
 Au40-C91
 1.89 with sigma of 0.02
 Au39-C81
 1.89 with sigma of 0.02
 C82-C81
 1.2 with sigma of 0.02
 C82-C83
 1.54 with sigma of 0.02
 C81-C83
 2.74 with sigma of 0.02
 Au39-C82
 3.1 with sigma of 0.02
 C82-C84
 2.56 with sigma of 0.02
 C82-C88
 2.56 with sigma of 0.02
 C212-C218
 2.56 with sigma of 0.02
 C212-C214
 2.56 with sigma of 0.02
 C212-Au23
 3.1 with sigma of 0.02
 C211-C213
 2.74 with sigma of 0.02
 C212-C213
 1.54 with sigma of 0.02
 C212-C211
 1.2 with sigma of 0.02
 Au23-C211
 1.89 with sigma of 0.02
 Au23-C201
 1.89 with sigma of 0.02
 C201-C202
 1.2 with sigma of 0.02
 C202-Au23
 3.1 with sigma of 0.02
 Au27-C182
 3.1 with sigma of 0.02
 C181-C183
 2.74 with sigma of 0.02
 C182-C183
 1.54 with sigma of 0.02
 C182-C181
 1.2 with sigma of 0.02
 Au27-C181
 1.89 with sigma of 0.02
 C208-F60
 2.36 with sigma of 0.02
 C208-F58
 2.36 with sigma of 0.02
 C208-F59
 2.36 with sigma of 0.02
 C208-C209
 1.54 with sigma of 0.02
 C203-C202
 1.54 with sigma of 0.02
 C201-C203
 2.74 with sigma of 0.02
 F31-F32
 2.2 with sigma of 0.02
 C152-C154
 2.56 with sigma of 0.02
 C152-C158
 2.56 with sigma of 0.02
 C151-C153
 2.74 with sigma of 0.02
 C153-C152
 1.54 with sigma of 0.02
 C159-C158
 1.54 with sigma of 0.02
 C158-F13
 2.36 with sigma of 0.02
 C158-F14
 2.36 with sigma of 0.02
 C158-F15
 2.36 with sigma of 0.02
 C78-F38
 2.36 with sigma of 0.02
 F37-F38
 2.2 with sigma of 0.02
 F38-F39
 2.2 with sigma of 0.02
 F38-C79
 1.35 with sigma of 0.02
 C32-C31
 1.2 with sigma of 0.02
 C32-C33
 1.54 with sigma of 0.02
 C32-C34
 2.56 with sigma of 0.02
 C32-C38
 2.56 with sigma of 0.02
 Au37-C32
 3.1 with sigma of 0.02
 C28-C29
 1.54 with sigma of 0.02
 F7-C28
 2.36 with sigma of 0.02
 C28-F8
 2.36 with sigma of 0.02
 C28-F9
 2.36 with sigma of 0.02
 C228-C229
 1.55 with sigma of 0.02
 F66-C229
 1.35 with sigma of 0.02
 F65-C229
 1.35 with sigma of 0.02
 F64-C229
 1.35 with sigma of 0.02
 C228-F66
 2.51 with sigma of 0.02
 C228-F65
 2.51 with sigma of 0.02
 C228-F64
 2.51 with sigma of 0.02
 F65-F66
 2.2 with sigma of 0.02
 F65-F64
 2.2 with sigma of 0.02
 F64-F66
 2.2 with sigma of 0.02
 F27-C118
 2.36 with sigma of 0.02
 F26-C118
 2.36 with sigma of 0.02
 C118-F25
 2.36 with sigma of 0.02
 C119-C118
 1.54 with sigma of 0.02
 Au22-C111
 1.89 with sigma of 0.02
 C111-C112
 1.2 with sigma of 0.02
 C113-C112
 1.54 with sigma of 0.02
 Au22-C112
 3.1 with sigma of 0.02
 C111-C113
 2.74 with sigma of 0.02
 C73-C72
 1.54 with sigma of 0.02
 Au39-C72
 3.1 with sigma of 0.02
 Au20-C71
 2.248 with sigma of 0.02
 F33_$2-F8_$1
 2.3 with sigma of 0.02
 Au25-C91
 2.25 with sigma of 0.02
 Au25-C92
 2.36 with sigma of 0.02
 C92-C94
 2.56 with sigma of 0.02
 C92-C98
 2.56 with sigma of 0.02
 C97-C92
 4.1 with sigma of 0.02
 C95-C92
 4.1 with sigma of 0.02
 C97-C99
 2.56 with sigma of 0.02
 C93-C99
 2.56 with sigma of 0.02
 F32-C97
 3.1 with sigma of 0.02
 F32-C93
 3.02 with sigma of 0.02
 F33-C97
 2.67 with sigma of 0.02
3. Restrained planarity
 C103, C109, C105, C107, C104, C106, C101, C102, C108
 with sigma of 0.1
 C91, C92, C93, C94, C95, C96, C97, C98, C99
 with sigma of 0.1
 C141, C148, C144, C149, C143, C142, C147, C145, C146
 with sigma of 0.1
 C133, C139, C132, C131, C135, C137, C134, C138, C136
 with sigma of 0.1
 C163, C165, C161, C162, C164, C169, C168, C166, C167
 with sigma of 0.1
 C215, C216, C219, C212, C211, C214, C213, C218, C217
 with sigma of 0.1
 C16, C15, C14, C12, C18, C11, C13, C19, C17
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Au25 \\sim Au40 \\sim F32 \\sim F33 \\sim F31 \\sim C98 \\sim C94 \\sim C97
\\sim C92 \\sim C93 \\sim C99 \\sim C95 \\sim C91 \\sim C96: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au20 \\sim Au39 \\sim F39 \\sim F37 \\sim F38 \\sim C79 \\sim C71 \\sim C72
\\sim C78 \\sim C74 \\sim C76 \\sim C73 \\sim C75 \\sim C77: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au34 \\sim Au42 \\sim F17 \\sim F16 \\sim F18 \\sim C163 \\sim C165 \\sim C161
\\sim C162 \\sim C164 \\sim C169 \\sim C168 \\sim C166 \\sim C167: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au38 \\sim Au41 \\sim F10 \\sim F12 \\sim F11 \\sim C16 \\sim C15 \\sim C14
\\sim C12 \\sim C18 \\sim C11 \\sim C13 \\sim C19 \\sim C17: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au15 \\sim Au22 \\sim F30 \\sim F28 \\sim F29 \\sim C122 \\sim C127 \\sim C121
\\sim C128 \\sim C129 \\sim C124 \\sim C126 \\sim C123 \\sim C125: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au28 \\sim Au42 \\sim F13 \\sim F15 \\sim F14 \\sim C151 \\sim C155 \\sim C153
\\sim C154 \\sim C152 \\sim C158 \\sim C159 \\sim C156 \\sim C157: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au27 \\sim Au31 \\sim F52 \\sim F53 \\sim F54 \\sim C185 \\sim C182 \\sim C181
\\sim C183 \\sim C188 \\sim C186 \\sim C184 \\sim C187 \\sim C189: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au24 \\sim Au39 \\sim F41 \\sim F40 \\sim F42 \\sim C86 \\sim C84 \\sim C81
\\sim C82 \\sim C87 \\sim C88 \\sim C89 \\sim C85 \\sim C83: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au19 \\sim Au37 \\sim F2 \\sim F1 \\sim C34 \\sim C38 \\sim C35 \\sim C37 \\sim
C32 \\sim C33 \\sim C31 \\sim C39 \\sim C36: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
Au21 \\sim Au41 \\sim F9 \\sim F7 \\sim F8 \\sim C24 \\sim C29 \\sim C22 \\sim
C21 \\sim C23 \\sim C26 \\sim C25 \\sim C28 \\sim C27: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Au12 \\sim Au31 \\sim F56 \\sim F55 \\sim F57 \\sim C196 \\sim C194 \\sim C191
\\sim C192 \\sim C193 \\sim C195 \\sim C198 \\sim C199 \\sim C197: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au11 \\sim Au37 \\sim F5 \\sim F4 \\sim F6 \\sim C46 \\sim C49 \\sim C44 \\sim
C45 \\sim C43 \\sim C41 \\sim C47 \\sim C42 \\sim C48: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Au23 \\sim Au36 \\sim F61 \\sim F63 \\sim F62 \\sim C215 \\sim C216 \\sim C219
\\sim C212 \\sim C211 \\sim C214 \\sim C213 \\sim C218 \\sim C217: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au9 \\sim Au26 \\sim F48 \\sim F46 \\sim F47 \\sim C62 \\sim C64 \\sim C66
\\sim C63 \\sim C61 \\sim C68 \\sim C67 \\sim C69 \\sim C65: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au16 \\sim Au23 \\sim F60 \\sim F59 \\sim F58 \\sim C208 \\sim C202 \\sim C204
\\sim C201 \\sim C207 \\sim C209 \\sim C205 \\sim C203 \\sim C206: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au18 \\sim Au27 \\sim F49 \\sim F51 \\sim F50 \\sim C172 \\sim C179 \\sim C171
\\sim C173 \\sim C174 \\sim C178 \\sim C175 \\sim C176 \\sim C177: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au26 \\sim Au29 \\sim F44 \\sim F43 \\sim F45 \\sim C52 \\sim C53 \\sim C55
\\sim C56 \\sim C58 \\sim C59 \\sim C54 \\sim C57 \\sim C51: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au17 \\sim Au36 \\sim F65 \\sim F64 \\sim F66 \\sim C223 \\sim C227 \\sim C222
\\sim C224 \\sim C225 \\sim C228 \\sim C221 \\sim C226 \\sim C229: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au8 \\sim Au22 \\sim F26 \\sim F25 \\sim F27 \\sim C116 \\sim C119 \\sim C112
\\sim C111 \\sim C115 \\sim C113 \\sim C114 \\sim C118 \\sim C117: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C131 \\sim C132 \\sim C133 \\sim C138 \\sim C139 \\sim F19 \\sim F20 \\sim F21
\\sim C137 \\sim C136 \\sim C135 \\sim C134 \\sim Au35 \\sim Au10: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C141) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C144) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(C146) \\sim Ueq,
Uanis(C147) \\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(F22)
\\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F23) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(F35)
\\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(F34) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C141) = Uanis(C142) = Uanis(C143) = Uanis(C144) = Uanis(C145) =
Uanis(C146) = Uanis(C147) = Uanis(C148) = Uanis(C149) = Uanis(F22) = Uanis(F23)
= Uanis(F24)
Uanis(C101) = Uanis(C102) = Uanis(C103) = Uanis(C104) = Uanis(C105) =
Uanis(C106) = Uanis(C107) = Uanis(C108) = Uanis(C109) = Uanis(F36) = Uanis(F35)
= Uanis(F34)
5.a Aromatic/amide H refined with riding coordinates:
 C107(H107), C106(H106), C105(H105), C104(H104), C224(H224), C225(H225),
 C226(H226), C227(H227), C167(H167), C166(H166), C165(H165), C164(H164),
 C144(H144), C145(H145), C146(H146), C147(H147), C44(H44), C45(H45), C46(H46),
 C47(H47), C77(H77), C76(H76), C75(H75), C74(H74), C54(H54), C55(H55), C56(H56),
  C57(H57), C194(H194), C195(H195), C196(H196), C197(H197), C137(H137),
 C136(H136), C135(H135), C134(H134), C37(H37), C36(H36), C35(H35), C34(H34),
 C114(H114), C115(H115), C116(H116), C117(H117), C177(H177), C176(H176),
 C175(H175), C174(H174), C184(H184), C185(H185), C186(H186), C187(H187),
 C67(H67), C66(H66), C65(H65), C64(H64), C154(H154), C155(H155), C156(H156),
 C157(H157), C24(H24), C25(H25), C26(H26), C27(H27), C214(H214), C215(H215),
 C216(H216), C217(H217), C127(H127), C126(H126), C125(H125), C124(H124),
 C97(H97), C96(H96), C95(H95), C94(H94), C14(H14), C15(H15), C16(H16), C17(H17),
  C207(H207), C206(H206), C205(H205), C204(H204), C84(H84), C85(H85), C86(H86),
 C87(H87)
5.b Fitted hexagon refined as free rotating group:
 C103(C108,C107,C106,C105,C104), C223(C224,C225,C226,C227,C228), C163(C168,
 C167,C166,C165,C164), C143(C144,C145,C146,C147,C148), C43(C44,C45,C46,C47,C48),
  C73(C78,C77,C76,C75,C74), C53(C54,C55,C56,C57,C58), C193(C194,C195,C196,C197,
 C198), C133(C138,C137,C136,C135,C134), C33(C38,C37,C36,C35,C34), C113(C114,
 C115,C116,C117,C118), C173(C178,C177,C176,C175,C174), C183(C184,C185,C186,C187,
 C188), C63(C68,C67,C66,C65,C64), C153(C154,C155,C156,C157,C158), C23(C24,C25,
 C26,C27,C28), C213(C214,C215,C216,C217,C218), C123(C128,C127,C126,C125,C124),
 C93(C98,C97,C96,C95,C94), C13(C14,C15,C16,C17,C18), C203(C208,C207,C206,C205,
 C204), C83(C84,C85,C86,C87,C88)
;
_shelx_res_checksum              48843
_olex2_submission_special_instructions 'No special instructions were received'