Alkynyl and Halogen Co-protected (AuAg)44 Nanoclusters: A Comparative Study on Optical Absorbance, Structure Analysis, and Hydrogen Evolution Performance
Tang, Yun; Sun, Fang; Ma, Xiaoshuang; Qin, Lubing; Ma, Guanyu; Tang, Qing; Tang, Zhenghua; Dalton Transactions  (2022) –; doi:10.1039/D2DT00634K

data_7710118
_publ_section_title
;
 Alkynyl and Halogen Co-protected (AuAg)44 Nanoclusters: A Comparative
 Study on Optical Absorbance, Structure Analysis, and Hydrogen Evolution
 Performance
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00634K
_journal_year                    2022
_chemical_formula_moiety
'C48.062 H72.093 Ag11 Au11 Br1.641 Cl1.359, 3[C2H3N]'
_chemical_formula_sum            'C54.06 H81.09 Ag11 Au11 Br1.64 Cl1.36 N3'
_chemical_formula_weight         4305.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc29gfz6
_audit_creation_date             2022-04-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.255(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.0809(16)
_cell_length_b                   22.070(2)
_cell_length_c                   16.1655(6)
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      32.0130
_cell_measurement_theta_min      2.8950
_cell_volume                     9060.9(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5826
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.971
_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    -98.00 -66.00   1.00   62.41    --  -19.11-178.00 -30.00   32
  2  \w    -98.00 -67.00   1.00   62.41    --  -19.11-178.00  30.00   31
  3  \w     25.00 100.00   1.00   62.41    --   20.21  19.00  30.00   75
  4  \w    -17.00  99.00   1.00   62.41    --   20.21   0.00 -30.00  116
;
_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      0.0049275000
_diffrn_orient_matrix_UB_12      -0.0053996000
_diffrn_orient_matrix_UB_13      -0.0265003000
_diffrn_orient_matrix_UB_21      -0.0208495000
_diffrn_orient_matrix_UB_22      -0.0281923000
_diffrn_orient_matrix_UB_23      0.0005546000
_diffrn_orient_matrix_UB_31      -0.0389727000
_diffrn_orient_matrix_UB_32      0.0144238000
_diffrn_orient_matrix_UB_33      -0.0088280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29205
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.883
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    20.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    3.156
_exptl_crystal_description       block
_exptl_crystal_F_000             7572
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.118
_refine_diff_density_min         -2.655
_refine_diff_density_rms         0.315
_refine_ls_extinction_coef       0.000066(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         12003
_refine_ls_number_restraints     1170
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0824
_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^)+(0.1202P)^2^+219.2541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7117
_reflns_number_total             12003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00634k2.cif
_cod_data_source_block           1
_cod_database_code               7710118
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         AgCuCOHN
_chemical_oxdiff_usercomment     TY-1
_shelx_estimated_absorpt_t_max   0.078
_shelx_estimated_absorpt_t_min   0.038
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cl1, Br1A}
{Cl2A, Br2}
{Br9, Cl4}
3. Restrained distances
 C1-C4
 1.14 with sigma of 0.02
 C6-C8
 1.52 with sigma of 0.02
 C42-C48
 1.5 with sigma of 0.02
 C18-C24
 1.5 with sigma of 0.02
 C42-C46
 1.53 with sigma of 0.02
 C18-C20
 1.52 with sigma of 0.02
 C18-C22
 1.53 with sigma of 0.01
 C2-C17
 1.53 with sigma of 0.02
 C23-C11 = C45-C11 = C47-C11
 1.51 with sigma of 0.02
 C11-C45
 1.52 with sigma of 0.02
 C30-C32
 1.52 with sigma of 0.02
 C30-C34
 1.53 with sigma of 0.02
 C11-C47
 1.5 with sigma of 0.02
 C30-C36
 1.5 with sigma of 0.02
 C11-C23
 1.53 with sigma of 0.02
 C43-C21
 1.14 with sigma of 0.01
 C2-C35
 1.5 with sigma of 0.02
 C21-C43
 1.14 with sigma of 0.02
 C13-C7
 1.53 with sigma of 0.02
 C14-C18
 2.61 with sigma of 0.02
 Ag14_$1-C35
 2.6 with sigma of 0.02
 C16-C18
 1.48 with sigma of 0.02
 C4-C6
 1.48 with sigma of 0.02
 C14-C16
 1.14 with sigma of 0.01
 C6-C10
 1.53 with sigma of 0.02
 C6-C12
 1.5 with sigma of 0.02
 C1-C6
 2.7 with sigma of 0.02
 C26-C28
 1.14 with sigma of 0.02
 C28-C30
 1.48 with sigma of 0.02
 C38-C40
 1.14 with sigma of 0.02
 C40-C42
 1.48 with sigma of 0.02
 C42-C44
 1.52 with sigma of 0.02
 C13-C29
 1.5 with sigma of 0.02
 C13-C27
 1.52 with sigma of 0.02
 C3-C25
 1.14 with sigma of 0.02
 Au2-C38
 2.3 with sigma of 0.02
 C14-Au15
 2.3 with sigma of 0.02
 C26-Au5
 2.3 with sigma of 0.02
 C42-C38
 2.65 with sigma of 0.01
 C40-C38
 1.14 with sigma of 0.01
 C38-Au2
 2.3 with sigma of 0.01
 C9-C37
 1.14 with sigma of 0.02
 C19-C39
 1.52 with sigma of 0.02
 C2-C33
 1.52 with sigma of 0.02
 C19-C9 = C15-C2
 2.62 with sigma of 0.01
 C19-C41
 1.5 with sigma of 0.02
 C19-C5
 1.53 with sigma of 0.02
 C31-C15 = C37-C9
 1.14 with sigma of 0.01
 C37-C19 = C31-C2
 1.48 with sigma of 0.01
 C31-C2
 1.48 with sigma of 0.02
 C15-C31
 1.14 with sigma of 0.02
 C3-C13
 2.62 with sigma of 0.01
 C25-C3
 1.14 with sigma of 0.01
 C25-C13
 1.48 with sigma of 0.01
 C25-Au12
 2.84 with sigma of 0.02
 Ag4-C3 = C3-Au12
 2.2 with sigma of 0.02
 C1-Ag6
 2.2 with sigma of 0.02
 C37-C19
 1.48 with sigma of 0.01
 C19-C9
 2.62 with sigma of 0.01
 C37-C9
 1.14 with sigma of 0.01
 C43-C11
 1.48 with sigma of 0.01
 Au12-C21
 2.212 with sigma of 0.01
 Ag4-C15 = C15-Ag14_$1
 2.2 with sigma of 0.02
 C4-C8 = C4-C10 = C4-C12
 2.4 with sigma of 0.04
 C40-C44 = C40-C46 = C40-C48
 2.4 with sigma of 0.04
 C16-C20 = C16-C22 = C16-C24
 2.4 with sigma of 0.04
 C31-C33 = C31-C17 = C31-C35
 2.4 with sigma of 0.04
 C43-C45 = C43-C23 = C43-C47
 2.4 with sigma of 0.04
 C28-C32 = C28-C34 = C28-C36
 2.4 with sigma of 0.04
 C25-C27 = C25-C7 = C25-C29
 2.4 with sigma of 0.04
 C1-C6
 2.61 with sigma of 0.04
 C26-C30
 2.61 with sigma of 0.04
 C38-C42
 2.61 with sigma of 0.04
 C3-C13
 2.61 with sigma of 0.04
 C15-C2
 2.61 with sigma of 0.04
 C9-C19
 2.61 with sigma of 0.04
 C37-C39 = C37-C5 = C37-C41
 2.4 with sigma of 0.04
 C21-C11
 2.61 with sigma of 0.04
 C8-C10 \\sim C10-C12 \\sim C12-C8
 with sigma of 0.04
 C44-C46 \\sim C46-C48 \\sim C48-C44
 with sigma of 0.04
 C42-C44 \\sim C42-C46 \\sim C42-C48
 with sigma of 0.02
 C6-C8 \\sim C6-C10 \\sim C6-C12
 with sigma of 0.02
 C4-C8 \\sim C4-C10 \\sim C4-C12
 with sigma of 0.05
 C40-C44 \\sim C40-C46 \\sim C40-C48
 with sigma of 0.05
 C18-C20 \\sim C18-C22 \\sim C18-C24
 with sigma of 0.01
 C16-C20 \\sim C16-C22 \\sim C16-C24
 with sigma of 0.05
 C20-C22 \\sim C22-C24 \\sim C24-C20
 with sigma of 0.04
 Cl1-Cl2A \\sim Cl1-Br2
 with sigma of 0.02
 C31-C33 \\sim C31-C17 \\sim C31-C35
 with sigma of 0.05
 C2-C33 \\sim C2-C17 \\sim C2-C35
 with sigma of 0.02
 C33-C17 \\sim C17-C35 \\sim C35-C33
 with sigma of 0.04
 C43-C45 \\sim C43-C23 \\sim C43-C47
 with sigma of 0.05
 C30-C32 \\sim C30-C34 \\sim C30-C36
 with sigma of 0.02
 C32-C34 \\sim C34-C36 \\sim C36-C32
 with sigma of 0.04
 C28-C32 \\sim C28-C34 \\sim C28-C36
 with sigma of 0.05
 C11-C45 \\sim C11-C23 \\sim C11-C47
 with sigma of 0.02
 C45-C23 \\sim C23-C47 \\sim C47-C45
 with sigma of 0.04
 C27-C7 \\sim C7-C29 \\sim C29-C27
 with sigma of 0.04
 C13-C27 \\sim C13-C7 \\sim C13-C29
 with sigma of 0.02
 C25-C27 \\sim C25-C7 \\sim C25-C29
 with sigma of 0.05
 C37-C39 \\sim C37-C5 \\sim C37-C41
 with sigma of 0.05
 C19-C39 \\sim C19-C5 \\sim C19-C41
 with sigma of 0.02
 C39-C5 \\sim C5-C41 \\sim C41-C39
 with sigma of 0.04
4. Rigid bond restraints
 C1, C4, C6, C8, C10, C12, Au12
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C38, C40, C42, C44, C46, C48
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C18, C20, C22, C24, C14, C16, Au15
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C15, C31, C2, C33, C17, C35, Ag4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C21, C43, C11, C45, C23, C47, Au12
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C28, C30, C32, C36, C34, C26, Au5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C25, C13, C27, C7, C29, C3, Au12
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 Ag8, C9, C37, C19, C39, C5, C41
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C12: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C38 \\sim C40 \\sim C42 \\sim C44 \\sim C46 \\sim C48: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C12 \\sim Au12: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C14 \\sim C16 \\sim C18 \\sim C20 \\sim C22 \\sim C24: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
C38 \\sim C40 \\sim C42 \\sim C44 \\sim C46 \\sim C48 \\sim Au2: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C16 \\sim C18 \\sim C20 \\sim C22 \\sim C24 \\sim C14 \\sim Au15: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C15 \\sim C31 \\sim C2 \\sim C33 \\sim C17 \\sim C35: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C21 \\sim C43 \\sim C11 \\sim C45 \\sim C23 \\sim C47: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C31 \\sim C2 \\sim C33 \\sim C17 \\sim C35 \\sim C15 \\sim Ag4: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C21 \\sim C43 \\sim C11 \\sim C45 \\sim C23 \\sim C47 \\sim Au12: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C26 \\sim C28 \\sim C30 \\sim C32 \\sim C34 \\sim C36: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C28 \\sim C30 \\sim C32 \\sim C34 \\sim C36 \\sim C26 \\sim Au5: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C3 \\sim C25 \\sim C13 \\sim C27 \\sim C7 \\sim C29: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C25 \\sim C13 \\sim C27 \\sim C7 \\sim C29 \\sim C3 \\sim Ag4: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C9 \\sim C37 \\sim C19 \\sim C39 \\sim C5 \\sim C41: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C37 \\sim C19 \\sim C39 \\sim C41 \\sim C5 \\sim C9 \\sim Ag8: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(Au12) \\sim Ueq: with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(Au2) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C16) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(Au15) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C31) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(Ag4) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C21) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(Au12) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C28) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(Au5) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C25) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(Ag4) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C9) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(Ag8) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Br9) = Uanis(Cl4)
Uanis(Cl2A) = Uanis(Br2)
Uanis(Cl1) = Uanis(Br1A)
Uanis(C1) = Uanis(Au12)
Uanis(Cl1) = Uanis(Cl2A)
6. Rigid body (RIGU) restrains
 C38, C40, C42, C44, C46, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C16, C18, C20, C22, C24
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C1, C4, C6, C8, C10, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C4, C6, C8, C10, C12, Au12
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C38, C40, C42, C44, C46, C48, Au2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C16, C18, C20, C22, C24, C14, Au15
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C15, C31, C2, C33, C17, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C2, C33, C17, C35, C15, Ag4
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C21, C43, C11, C45, C23, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C28, C30, C32, C34, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C43, C11, C45, C23, C47, Au12
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C28, C30, C32, C34, C36, C26, Au5
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C3, C25, C13, C27, C7, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C13, C27, C7, C29, C3, Ag4
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C9, C37, C19, C39, C5, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C37, C19, C39, C5, C41, Ag8
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
7. Others
 Sof(Cl4)=Sof(Br1A)=Sof(Br2)=0.5*(1-FVAR(2))
 Sof(Br9)=Sof(Cl1)=Sof(Cl2A)=0.5*FVAR(2)
 Sof(C9)=Sof(C37)=Sof(C19)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(2)
 Sof(C14)=Sof(C16)=Sof(C18)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
 Sof(Au5)=1-FVAR(3)
 Sof(Au15)=FVAR(3)
 Sof(Au1)=1-FVAR(4)
 Sof(Au2)=Sof(C38)=Sof(C40)=Sof(C42)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 FVAR(4)
 Fixed Sof: Au12(0.5) C1(0.5) C4(0.5) C6(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C12(0.5) H12A(0.5) H12B(0.5)
 H12C(0.5) C26(0.5) C28(0.5) C30(0.5) H32B(0.5) H32C(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) H34C(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C3(0.5) C25(0.5)
 C13(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C7(0.5) H7A(0.5) H7B(0.5)
 H7C(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C15(0.5) C31(0.5) C2(0.5)
 C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
 C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C21(0.5) C43(0.5) C11(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) H45C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C47(0.5)
 H47A(0.5) H47B(0.5) H47C(0.5)
8.a Riding coordinates:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C46(H46A,
 H46B,H46C), C48(H48A,H48B,H48C), C7(H7A,H7B,H7C), C17(H17A,H17B,H17C),
 C35(H35A,H35B,H35C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C)
8.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C44(H44A,H44B,H44C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C39(H39A,H39B,H39C), C5(H5A,
 H5B,H5C), C41(H41A,H41B,H41C), C23(H23A,H23B,H23C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 248 electrons were 
found in a volume of 1636\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
3[C2H3N] per Asymmetric Unit 
which account for 264 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              84163
_shelx_fab_checksum              48756
_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 3.016
_oxdiff_exptl_absorpt_empirical_full_min 0.667