Ag50(Dppm)6(SR)30 and Its Homologue AuxAg50-x(Dppm)6(SR)30 Alloy Nanocluster: Seeded Growth, Structure Determination, and Differences in Properties.
Du, Wenjun; Jin, Shan; Xiong, Lin; Chen, Man; Zhang, Jun; Zou, Xuejuan; Pei, Yong; Wang, Shuxin; Zhu, Manzhou; Journal of the American Chemical Society 139 (2017) 1618–1624; doi:10.1021/jacs.6b11681

data_4125511
_publ_section_title
;
 Ag50(Dppm)6(SR)30 and Its Homologue AuxAg50-x(Dppm)6(SR)30 Alloy
 Nanocluster: Seeded Growth, Structure Determination, and Differences in
 Properties.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1618
_journal_page_last               1624
_journal_paper_doi               10.1021/jacs.6b11681
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C480 H582 Ag44.66 Au5.34 P12 S30'
_chemical_formula_sum            'C480 H582 Ag44.66 Au5.34 P12 S30'
_chemical_formula_weight         13554.14
_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
_audit_creation_date             2017-01-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                61.613(2)
_cell_angle_beta                 75.949(2)
_cell_angle_gamma                61.416(2)
_cell_formula_units_Z            1
_cell_length_a                   25.8780(9)
_cell_length_b                   26.0327(9)
_cell_length_c                   26.5129(9)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.37
_cell_volume                     13795.5(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            183383
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.593
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.148
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5974
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8012.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             6643
_refine_diff_density_max         18.898
_refine_diff_density_min         -5.992
_refine_diff_density_rms         0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2330
_refine_ls_number_reflns         50714
_refine_ls_number_restraints     3464
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.2137
_refine_ls_R_factor_gt           0.1497
_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^)+(0.2500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3478
_refine_ls_wR_factor_ref         0.4079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26658
_reflns_number_total             50714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11681_si_003.cif
_cod_data_source_block           dwj-au
_cod_depositor_comments
'Adding full bibliography for 4125511--4125512.cif.'
_cod_database_code               4125511
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Au1, Ag1}
{Au6, Ag6}
{Au3, Ag3}
{Au5, Ag5}
{Au4, Ag4}
{Au2, Ag2}
3. Restrained distances
 C0IA-C58
 1.54 with sigma of 0.02
 C58-C3LA
 1.49 with sigma of 0.02
 C70-C172
 1.4 with sigma of 0.02
 C3LA-C3MA
 2.45 with sigma of 0.04
 H3LA-H8DA
 1.75 with sigma of 0.04
4. Rigid bond restraints
 C5, C9, C10, C12, C15, C7, C19, C11, C6AA, C13, C18, C4, C1DA, C7DA, C0DA,
 C17, C9CA, C6, C0AA, C3BA, C3, C1AA, C21, C8, C20, C2, C49, C9FA, C0GA, C6BA,
 C37, C1BA, C8AA, C9AA, C44, C25, C22, C0BA, C31, C7AA, C0FA, C1FA, C2FA, C5HA,
 C3FA, C14, C4BA, C1HA, C4KA, C1EA, C5BA, C2BA, C24, C9IA, C6FA, C5FA, C4FA,
 C3AA, C16, C46, C36, C4AA, C39, C2AA, C23, C6EA, C4JA, C6LA, C4IA, C5AA, C26,
 C2DA, C8DA, C0IA, C54, C88, C28, C4LA, C8MA, C0KA, C56, C6HA, C30, C7HA, C7LA,
 C77, C9HA, C38, C33, C1GA, C9BA, C8BA, C7BA, C29, C34, C35, C40, C41, C42, C47,
  C48, C50, C32, C6IA, C7IA, C8IA, C5CA, C0CA, C6CA, C5NA, C57, C6MA, C5DA,
 C7CA, C2CA, C3CA, C9JA, C6KA, C7KA, C1MA, C8CA, C5LA, C63, C9NA, C104, C72,
 C6DA, C8EA, C5IA, C55, C0JA, C9EA, C1CA, C5MA, C2NA, C1NA, C0NA, C9MA, C4CA,
 C3DA, C43, C9DA, C3HA, C4HA, C2HA, C0MA, C4DA, C45, C7EA, C3IA, C6JA, C2IA,
 C8FA, C7FA, C2EA, C4EA, C5EA, C5JA, C68, C3EA, C2GA, C1JA, C2JA, C3JA, C7MA,
 C69, C0EA, C7JA, C8JA, C9LA, C4NA, C53, C3GA, C9GA, C6GA, C8GA, C0HA, C5GA,
 C7GA, C8HA, C3KA, C8LA, C71, C1OA, C64, C4GA, C1IA, C1KA, C66, C8NA, C2MA, C51,
  C2KA, C58, C59, C62, C70, C5KA, C0LA, C52, C8KA, C9KA, C1LA, C60, C65, C67,
 C61, C4MA, C3NA, C7NA, C6NA, C0OA, C73, C74, C81, C93, C97, C100, C103, C107,
 C114, C115, C122, C123, C131, C142, C154, C156, C172, C173, C174, C197, C148,
 C163, C165, C146, C248, C2LA, C3LA, C3MA
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C70, C172, C93, C173
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C58, C3LA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C5 \\sim C9 \\sim C10 \\sim C12 \\sim C15 \\sim C7 \\sim C19 \\sim C11 \\sim
C6AA \\sim C13 \\sim C18 \\sim C4 \\sim C1DA \\sim C7DA \\sim C0DA \\sim C17
\\sim C9CA \\sim C6 \\sim C0AA \\sim C3BA \\sim C3 \\sim C1AA \\sim C21 \\sim
C8 \\sim C20 \\sim C2 \\sim C49 \\sim C9FA \\sim C0GA \\sim C6BA \\sim C37
\\sim C1BA \\sim C8AA \\sim C9AA \\sim C44 \\sim C25 \\sim C22 \\sim C0BA \\sim
C31 \\sim C7AA \\sim C0FA \\sim C1FA \\sim C2FA \\sim C5HA \\sim C3FA \\sim C14
\\sim C4BA \\sim C1HA \\sim C4KA \\sim C1EA \\sim C5BA \\sim C2BA \\sim C24
\\sim C9IA \\sim C6FA \\sim C5FA \\sim C4FA \\sim C3AA \\sim C16 \\sim C46
\\sim C36 \\sim C4AA \\sim C39 \\sim C2AA \\sim C23 \\sim C6EA \\sim C4JA \\sim
C6LA \\sim C4IA \\sim C5AA \\sim C26 \\sim C2DA \\sim C8DA \\sim C0IA \\sim C54
\\sim C88 \\sim C28 \\sim C4LA \\sim C8MA \\sim C0KA \\sim C56 \\sim C6HA \\sim
C30 \\sim C7HA \\sim C7LA \\sim C77 \\sim C9HA \\sim C38 \\sim C33 \\sim C1GA
\\sim C9BA \\sim C8BA \\sim C7BA \\sim C29 \\sim C34 \\sim C35 \\sim C40 \\sim
C41 \\sim C42 \\sim C47 \\sim C48 \\sim C50 \\sim C32 \\sim C6IA \\sim C7IA
\\sim C8IA \\sim C5CA \\sim C0CA \\sim C6CA \\sim C5NA \\sim C57 \\sim C6MA
\\sim C5DA \\sim C7CA \\sim C2CA \\sim C3CA \\sim C9JA \\sim C6KA \\sim C7KA
\\sim C1MA \\sim C8CA \\sim C5LA \\sim C63 \\sim C9NA \\sim C104 \\sim C72
\\sim C6DA \\sim C8EA \\sim C5IA \\sim C55 \\sim C0JA \\sim C9EA \\sim C1CA
\\sim C5MA \\sim C2NA \\sim C1NA \\sim C0NA \\sim C9MA \\sim C4CA \\sim C3DA
\\sim C43 \\sim C9DA \\sim C3HA \\sim C4HA \\sim C2HA \\sim C0MA \\sim C4DA
\\sim C45 \\sim C7EA \\sim C3IA \\sim C6JA \\sim C2IA \\sim C8FA \\sim C7FA
\\sim C2EA \\sim C4EA \\sim C5EA \\sim C5JA \\sim C68 \\sim C3EA \\sim C2GA
\\sim C1JA \\sim C2JA \\sim C3JA \\sim C7MA \\sim C69 \\sim C0EA \\sim C7JA
\\sim C8JA \\sim C9LA \\sim C4NA \\sim C53 \\sim C3GA \\sim C9GA \\sim C6GA
\\sim C8GA \\sim C0HA \\sim C5GA \\sim C7GA \\sim C8HA \\sim C3KA \\sim C8LA
\\sim C71 \\sim C1OA \\sim C64 \\sim C4GA \\sim C1IA \\sim C1KA \\sim C66 \\sim
C8NA \\sim C2MA \\sim C51 \\sim C2KA \\sim C58 \\sim C59 \\sim C62 \\sim C70
\\sim C5KA \\sim C0LA \\sim C52 \\sim C8KA \\sim C9KA \\sim C1LA \\sim C60
\\sim C65 \\sim C67 \\sim C61 \\sim C4MA \\sim C3NA \\sim C7NA \\sim C6NA \\sim
C0OA \\sim C73 \\sim C74 \\sim C81 \\sim C93 \\sim C97 \\sim C100 \\sim C103
\\sim C107 \\sim C114 \\sim C115 \\sim C122 \\sim C123 \\sim C131 \\sim C142
\\sim C154 \\sim C156 \\sim C172 \\sim C173 \\sim C174 \\sim C197 \\sim C148
\\sim C163 \\sim C165 \\sim C146 \\sim C248 \\sim C2LA \\sim C3LA \\sim C3MA:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C22 \\sim C70 \\sim C173 \\sim H17A \\sim C172 \\sim C93: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C0IA \\sim C58 \\sim C8DA \\sim C54: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C70 \\sim C93 \\sim C172 \\sim C173: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C70 \\sim C93 \\sim C172 \\sim C173 \\sim C22: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Ag12) \\sim Ueq, Uanis(Ag19) \\sim Ueq, Uanis(Ag20) \\sim Ueq,
Uanis(Ag21) \\sim Ueq, Uanis(Ag15) \\sim Ueq, Uanis(Ag6A) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C5) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1DA) \\sim Ueq, Uanis(C7DA) \\sim Ueq,
Uanis(C0DA) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C9CA) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C3BA) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C1AA) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C9FA) \\sim Ueq,
Uanis(C0GA) \\sim Ueq, Uanis(C6BA) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C1BA)
\\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C0BA) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C0FA) \\sim Ueq, Uanis(C1FA) \\sim Ueq,
Uanis(C2FA) \\sim Ueq, Uanis(C5HA) \\sim Ueq, Uanis(C3FA) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C4BA) \\sim Ueq, Uanis(C1HA) \\sim Ueq, Uanis(C4KA) \\sim Ueq,
Uanis(C1EA) \\sim Ueq, Uanis(C5BA) \\sim Ueq, Uanis(C2BA) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C9IA) \\sim Ueq, Uanis(C6FA) \\sim Ueq, Uanis(C5FA) \\sim Ueq,
Uanis(C4FA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C2AA) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C6EA) \\sim Ueq, Uanis(C4JA)
\\sim Ueq, Uanis(C6LA) \\sim Ueq, Uanis(C4IA) \\sim Ueq, Uanis(C5AA) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C2DA) \\sim Ueq, Uanis(C8DA) \\sim Ueq, Uanis(C0IA)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C4LA) \\sim Ueq, Uanis(C8MA) \\sim Ueq, Uanis(C0KA) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C6HA) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C7HA) \\sim Ueq,
Uanis(C7LA) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C9HA) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C1GA) \\sim Ueq, Uanis(C9BA) \\sim Ueq,
Uanis(C8BA) \\sim Ueq, Uanis(C7BA) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C6IA) \\sim Ueq, Uanis(C7IA) \\sim Ueq,
Uanis(C8IA) \\sim Ueq, Uanis(C5CA) \\sim Ueq, Uanis(C0CA) \\sim Ueq,
Uanis(C6CA) \\sim Ueq, Uanis(C5NA) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C6MA)
\\sim Ueq, Uanis(C5DA) \\sim Ueq, Uanis(C7CA) \\sim Ueq, Uanis(C2CA) \\sim Ueq,
Uanis(C3CA) \\sim Ueq, Uanis(C9JA) \\sim Ueq, Uanis(C6KA) \\sim Ueq,
Uanis(C7KA) \\sim Ueq, Uanis(C1MA) \\sim Ueq, Uanis(C8CA) \\sim Ueq,
Uanis(C5LA) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C9NA) \\sim Ueq, Uanis(C104)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C6DA) \\sim Ueq, Uanis(C8EA) \\sim Ueq,
Uanis(C5IA) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C0JA) \\sim Ueq, Uanis(C9EA)
\\sim Ueq, Uanis(C1CA) \\sim Ueq, Uanis(C5MA) \\sim Ueq, Uanis(C2NA) \\sim Ueq,
Uanis(C1NA) \\sim Ueq, Uanis(C0NA) \\sim Ueq, Uanis(C9MA) \\sim Ueq,
Uanis(C4CA) \\sim Ueq, Uanis(C3DA) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C9DA)
\\sim Ueq, Uanis(C3HA) \\sim Ueq, Uanis(C4HA) \\sim Ueq, Uanis(C2HA) \\sim Ueq,
Uanis(C0MA) \\sim Ueq, Uanis(C4DA) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C7EA)
\\sim Ueq, Uanis(C3IA) \\sim Ueq, Uanis(C6JA) \\sim Ueq, Uanis(C2IA) \\sim Ueq,
Uanis(C8FA) \\sim Ueq, Uanis(C7FA) \\sim Ueq, Uanis(C2EA) \\sim Ueq,
Uanis(C4EA) \\sim Ueq, Uanis(C5EA) \\sim Ueq, Uanis(C5JA) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C3EA) \\sim Ueq, Uanis(C2GA) \\sim Ueq, Uanis(C1JA) \\sim Ueq,
Uanis(C2JA) \\sim Ueq, Uanis(C3JA) \\sim Ueq, Uanis(C7MA) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C0EA) \\sim Ueq, Uanis(C7JA) \\sim Ueq, Uanis(C8JA) \\sim Ueq,
Uanis(C9LA) \\sim Ueq, Uanis(C4NA) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C3GA)
\\sim Ueq, Uanis(C9GA) \\sim Ueq, Uanis(C6GA) \\sim Ueq, Uanis(C8GA) \\sim Ueq,
Uanis(C0HA) \\sim Ueq, Uanis(C5GA) \\sim Ueq, Uanis(C7GA) \\sim Ueq,
Uanis(C8HA) \\sim Ueq, Uanis(C3KA) \\sim Ueq, Uanis(C8LA) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C1OA) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C4GA) \\sim Ueq,
Uanis(C1IA) \\sim Ueq, Uanis(C1KA) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C8NA)
\\sim Ueq, Uanis(C2MA) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C2KA) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C5KA) \\sim Ueq, Uanis(C0LA) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C8KA) \\sim Ueq, Uanis(C9KA) \\sim Ueq, Uanis(C1LA) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C61) \\sim Ueq,
Uanis(C4MA) \\sim Ueq, Uanis(C3NA) \\sim Ueq, Uanis(C7NA) \\sim Ueq,
Uanis(C6NA) \\sim Ueq, Uanis(C0OA) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C97) \\sim Ueq,
Uanis(C100) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C123) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C142) \\sim Ueq,
Uanis(C154) \\sim Ueq, Uanis(C156) \\sim Ueq, Uanis(C172) \\sim Ueq,
Uanis(C173) \\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(C197) \\sim Ueq,
Uanis(C148) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C146) \\sim Ueq, Uanis(C248) \\sim Ueq, Uanis(C2LA) \\sim Ueq,
Uanis(C3LA) \\sim Ueq, Uanis(C3MA) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(Au1) = Uanis(Ag1)
Uanis(Au6) = Uanis(Ag6)
Uanis(Au3) = Uanis(Ag3)
Uanis(Au5) = Uanis(Ag5)
Uanis(Au4) = Uanis(Ag4)
Uanis(Au2) = Uanis(Ag2)
6. Others
 Sof(Ag20)=Sof(Ag21)=Sof(Ag6A)=1-FVAR(1)
 Sof(Ag19)=Sof(Ag12)=Sof(Ag15)=FVAR(1)
 Sof(Ag1)=1-FVAR(2)
 Sof(Au1)=FVAR(2)
 Sof(Ag6)=1-FVAR(3)
 Sof(Au6)=FVAR(3)
 Sof(Ag3)=1-FVAR(4)
 Sof(Au3)=FVAR(4)
 Sof(Ag5)=1-FVAR(5)
 Sof(Au5)=FVAR(5)
 Sof(Ag4)=1-FVAR(6)
 Sof(Au4)=FVAR(6)
 Sof(Ag2)=1-FVAR(7)
 Sof(Au2)=FVAR(7)
7.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C18(H18A,H18B),
 C6(H6A,H6B), C20(H20A,H20B), C1BA(H1BA,H1BB), C8AA(H8AA,H8AB), C2AA(H2AA,H2AB),
  C34(H34A,H34B), C35(H35A,H35B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C47(H47A,H47B), C48(H48A,H48B), C3DA(H3DA,H3DB)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C19(H19), C6AA(H6AA), C13(H13), C1DA(H1DA), C7DA(H7DA), C0DA(H0DA),
 C17(H17), C9CA(H9CA), C3BA(H3BA), C3(H3), C21(H21), C8(H8), C49(H49),
 C9FA(H9FA), C6BA(H6BA), C37(H37), C44(H44), C25(H25), C0BA(H0BA), C31(H31),
 C0FA(H0FA), C1FA(H1FA), C2FA(H2FA), C5HA(H5HA), C3FA(H3FA), C4BA(H4BA),
 C1HA(H1HA), C1EA(H1EA), C5BA(H5BA), C24(H24), C9IA(H9IA), C5FA(H5FA),
 C4FA(H4FA), C16(H16), C46(H46), C4AA(H4AA), C39(H39), C6EA(H6EA), C4JA(H4JA),
 C4IA(H4IA), C5AA(H5AA), C2DA(H2DA), C8DA(H8DA), C54(H54), C88(H88), C4LA(H4LA),
  C8MA(H8MA), C0KA(H0KA), C56(H56), C6HA(H6HA), C7HA(H7HA), C7LA(H7LA),
 C77(H77), C9HA(H9HA), C38(H38), C1GA(H1GA), C9BA(H9BA), C7BA(H7BA), C29(H29),
 C32(H32), C6IA(H6IA), C8IA(H8IA), C5CA(H5CA), C5NA(H5NA), C57(H57), C6MA(H6MA),
  C5DA(H5DA), C7CA(H7CA), C2CA(H2CA), C9JA(H9JA), C6KA(H6KA), C7KA(H7KA),
 C1MA(H1MA), C5LA(H5LA), C63(H63), C9NA(H9NA), C104(H104), C72(H72), C8EA(H8EA),
  C5IA(H5IA), C55(H55), C0JA(H0JA), C9EA(H9EA), C5MA(H5MA), C2NA(H2NA),
 C0NA(H0NA), C9MA(H9MA), C9DA(H9DA), C3HA(H3HA), C4HA(H4HA), C2HA(H2HA),
 C0MA(H0MA), C45(H45), C7EA(H7EA), C6JA(H6JA), C2IA(H2IA), C4EA(H4EA),
 C5EA(H5EA), C68(H68), C3EA(H3EA), C1JA(H1JA), C2JA(H2JA), C7MA(H7MA), C69(H69),
  C7JA(H7JA), C8JA(H8JA), C9LA(H9LA), C4NA(H4NA), C53(H53), C3KA(H3KA),
 C8LA(H8LA), C71(H71), C1OA(H1OA), C64(H64), C66(H66), C8NA(H8NA), C2MA(H2MA),
 C51(H51), C2KA(H2KA)
7.c Fitted hexagon refined as free rotating group:
 C15(C7,C19,C11,C6AA,C13), C4(C1DA,C7DA,C0DA,C17,C9CA), C0AA(C3BA,C3,C1AA,C21,
 C8), C2(C49,C9FA,C0GA,C6BA,C37), C9AA(C44,C25,C22,C0BA,C31), C7AA(C0FA,C1FA,
 C2FA,C5HA,C3FA), C14(C4BA,C1HA,C4KA,C1EA,C5BA), C2BA(C24,C9IA,C6FA,C5FA,C4FA),
 C3AA(C16,C46,C36,C4AA,C39), C23(C6EA,C4JA,C6LA,C4IA,C5AA), C26(C2DA,C8DA,C0IA,
 C54,C88), C28(C4LA,C8MA,C0KA,C56,C6HA), C30(C7HA,C7LA,C77,C9HA,C38), C33(C1GA,
 C9BA,C8BA,C7BA,C29), C50(C32,C6IA,C7IA,C8IA,C5CA), C6CA(C5NA,C57,C6MA,C5DA,
 C7CA), C2CA(C3CA,C9JA,C6KA,C7KA,C1MA), C8CA(C5LA,C63,C9NA,C104,C72), C6DA(C8EA,
 C5IA,C55,C0JA,C9EA), C1CA(C5MA,C2NA,C1NA,C0NA,C9MA), C43(C9DA,C3HA,C4HA,C2HA,
 C0MA), C4DA(C45,C7EA,C3IA,C6JA,C2IA), C2EA(C4EA,C5EA,C5JA,C68,C3EA), C2GA(C1JA,
 C2JA,C3JA,C7MA,C69), C0EA(C7JA,C8JA,C9LA,C4NA,C53), C8HA(C3KA,C8LA,C71,C1OA,
 C64), C1KA(C66,C8NA,C2MA,C51,C2KA)
7.d Idealised Me refined as rotating group:
 C8FA(H8FA,H8FB,H8FC), C9GA(H9GA,H9GB,H9GC), C6GA(H6GA,H6GB,H6GC), C8GA(H8GA,
 H8GB,H8GC), C0HA(H0HA,H0HB,H0HC), C5GA(H5GA,H5GB,H5GC), C7GA(H7GA,H7GB,H7GC),
 C1IA(H1IA,H1IB,H1IC), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C), C52(H52A,H52B,
 H52C), C8KA(H8KA,H8KB,H8KC), C9KA(H9KA,H9KB,H9KC), C1LA(H1LA,H1LB,H1LC),
 C67(H67A,H67B,H67C), C61(H61A,H61B,H61C), C7NA(H7NA,H7NB,H7NC), C0OA(H0OA,H0OB,
 H0OC), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C81(H81A,H81B,H81C), C93(H93A,
 H93B,H93C), C97(H97A,H97B,H97C), C100(H10C,H10D,H10E), C103(H10F,H10G,H10H),
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C122(H12C,H12D,H12E), C123(H12F,
 H12G,H12H), C131(H13A,H13B,H13C), C142(H14A,H14B,H14C), C154(H15A,H15B,H15C),
 C156(H15D,H15E,H15F), C172(H17A,H17B,H17C), C173(H17D,H17E,H17F), C174(H17G,
 H17H,H17I), C197(H19A,H19B,H19C), C148(H14D,H14E,H14F), C163(H16A,H16B,H16C),
 C165(H16D,H16E,H16F), C146(H14G,H14H,H14I), C248(H24A,H24B,H24C), C2LA(H2LA,
 H2LB,H2LC), C3LA(H3LA,H3LB,H3LC), C3MA(H3MA,H3MB,H3MC)
;
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'