The solely motif-doped Au36-xAgx(SPh-tBu)24 (x = 1-8) nanoclusters: X-ray crystal structure and optical properties.
Fan, Jiqiang; Song, Yongbo; Chai, Jinsong; Yang, Sha; Chen, Tao; Rao, Bo; Yu, Haizhu; Zhu, Manzhou; Nanoscale 8 (2016) 15317–15322; doi:10.1039/c6nr04255d

data_1543881
_publ_section_title
;
 The solely motif-doped Au36-xAgx(SPh-tBu)24 (x = 1-8) nanoclusters: X-ray
 crystal structure and optical properties.
;
_journal_issue                   33
_journal_name_full               Nanoscale
_journal_page_first              15317
_journal_page_last               15322
_journal_paper_doi               10.1039/c6nr04255d
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety
'0.67(C240 H309 Ag4 Au32 S24), 0.33(C240 H312 Ag4 Au32 S24)'
_chemical_formula_sum            'C240 H312 Ag4 Au32 S24'
_chemical_formula_weight         10700.73
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2322(9)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   58.539(4)
_cell_length_b                   34.472(2)
_cell_length_c                   41.488(3)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.532
_cell_measurement_theta_min      2.288
_cell_volume                     83702(10)
_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)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.995
_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  0.1839
_diffrn_reflns_av_unetI/netI     0.1905
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            317544
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.719
_diffrn_reflns_theta_min         0.686
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.244
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.5930.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.547
_exptl_crystal_description       block
_exptl_crystal_F_000             58224
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.558
_refine_diff_density_min         -6.293
_refine_diff_density_rms         0.730
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4158
_refine_ls_number_reflns         79435
_refine_ls_number_restraints     2512
_refine_ls_restrained_S_all      1.649
_refine_ls_R_factor_all          0.1859
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0971P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36480
_reflns_number_total             79435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nr04255d2.cif
_cod_data_source_block           20151120b_0m
_cod_depositor_comments          'Adding full bibliography for 1543881.cif.'
_cod_original_cell_volume        83701(10)
_cod_database_code               1543881
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.724
_shelx_estimated_absorpt_t_min   0.147
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Au29, Ag29}
{Au30, Ag30}
{Au31, Ag31}
{Au32, Ag32}
{Au33, Ag33}
{Au34, Ag34}
{Au35, Ag35}
{Au36, Ag36}
{Au49, Ag49}
{Au50, Ag50}
{Au51, Ag51}
{Au52, Ag52}
3. Restrained distances
 C180-C177
 1.52 with sigma of 0.01
 C127-C128 = C127-C129 = C127-C130
 1.52 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C347 \\sim C348 \\sim C350 \\sim C349: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C157 \\sim C158 \\sim C160 \\sim C159: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C237 \\sim C240 \\sim C238 \\sim C239: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C7 \\sim C10 \\sim C9 \\sim C8: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C217 \\sim C220 \\sim C219 \\sim C218: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C237 \\sim C238 \\sim C239 \\sim C240: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127 \\sim
C128 \\sim C130 \\sim C129: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C37 \\sim C39 \\sim C40 \\sim C38: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C177 \\sim C180 \\sim C178 \\sim C179: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C257 \\sim C258 \\sim C260 \\sim C259 \\sim C254: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
C344 \\sim C347 \\sim C349 \\sim C348 \\sim C350: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
C297 \\sim C298 \\sim C300 \\sim C299 \\sim C294: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
C127 \\sim C130 \\sim C129 \\sim C128 \\sim C124: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
C344 \\sim C345 \\sim C346 \\sim C341 \\sim C342 \\sim C343 \\sim C347 \\sim
C348 \\sim C349 \\sim C350: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C311 \\sim C312 \\sim C313: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C136 \\sim C135 \\sim C131: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C165 \\sim C166 \\sim C161: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C191 \\sim C192 \\sim C196: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C49) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C75) \\sim Ueq,
Uanis(C74) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C204) \\sim Ueq, Uanis(C209)
\\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C201) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C196) \\sim Ueq, Uanis(C191) \\sim Ueq,
Uanis(C192) \\sim Ueq, Uanis(C194) \\sim Ueq, Uanis(C195) \\sim Ueq,
Uanis(C199) \\sim Ueq, Uanis(C226) \\sim Ueq, Uanis(C221) \\sim Ueq,
Uanis(C227) \\sim Ueq, Uanis(C233) \\sim Ueq, Uanis(C234) \\sim Ueq,
Uanis(C236) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C144) \\sim Ueq,
Uanis(C166) \\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(C164) \\sim Ueq,
Uanis(C170) \\sim Ueq, Uanis(C151) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq,
Uanis(C84) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C187) \\sim Ueq, Uanis(C136)
\\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C278) \\sim Ueq, Uanis(C280) \\sim Ueq,
Uanis(C277) \\sim Ueq, Uanis(C274) \\sim Ueq, Uanis(C273) \\sim Ueq,
Uanis(C272) \\sim Ueq, Uanis(C271) \\sim Ueq, Uanis(C276) \\sim Ueq,
Uanis(C287) \\sim Ueq, Uanis(C281) \\sim Ueq, Uanis(C286) \\sim Ueq,
Uanis(C241) \\sim Ueq, Uanis(C256) \\sim Ueq, Uanis(C251) \\sim Ueq,
Uanis(C252) \\sim Ueq, Uanis(C254) \\sim Ueq, Uanis(C257) \\sim Ueq,
Uanis(C265) \\sim Ueq, Uanis(C266) \\sim Ueq, Uanis(C264) \\sim Ueq,
Uanis(C311) \\sim Ueq, Uanis(C316) \\sim Ueq, Uanis(C314) \\sim Ueq,
Uanis(C332) \\sim Ueq, Uanis(C343) \\sim Ueq, Uanis(C346) \\sim Ueq,
Uanis(C334) \\sim Ueq, Uanis(C333) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C31) \\sim
Ueq, Uanis(C32) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C231) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C217) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C304) \\sim Ueq, Uanis(C306) \\sim Ueq, Uanis(C156) \\sim Ueq,
Uanis(C152) \\sim Ueq, Uanis(C326) \\sim Ueq, Uanis(C321) \\sim Ueq,
Uanis(C302) \\sim Ueq, Uanis(C357) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C290) \\sim Ueq,
Uanis(C172) \\sim Ueq, Uanis(C175) \\sim Ueq, Uanis(C323) \\sim Ueq,
Uanis(C322) \\sim Ueq, Uanis(C330) \\sim Ueq, Uanis(C327) \\sim Ueq,
Uanis(C352) \\sim Ueq, Uanis(C351) \\sim Ueq, Uanis(C354) \\sim Ueq,
Uanis(C283) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C318) \\sim Ueq, Uanis(C294)
\\sim Ueq, Uanis(C291) \\sim Ueq, Uanis(C296) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C11) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C142) \\sim Ueq,
Uanis(C145) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C157)
\\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C242) \\sim Ueq, Uanis(C295) \\sim Ueq, Uanis(C341) \\sim Ueq,
Uanis(C253) \\sim Ueq, Uanis(C255) \\sim Ueq, Uanis(C303) \\sim Ueq,
Uanis(C211) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C211) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C122) \\sim Ueq, Uanis(C120) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(Au29) \\sim Ueq, Uanis(Au30) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C345) \\sim Ueq, Uanis(C342) \\sim Ueq, Uanis(C279) \\sim Ueq,
Uanis(C337) \\sim Ueq, Uanis(C319) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C100) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C275) \\sim Ueq,
Uanis(C315) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C143) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq,
Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq,
Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C100) \\sim Ueq, 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(C110) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq,
Uanis(C139) \\sim Ueq, Uanis(C140) \\sim Ueq, 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(C150) \\sim Ueq,
Uanis(C151) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C153) \\sim Ueq,
Uanis(C154) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C156) \\sim Ueq,
Uanis(C157) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C159) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C166) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C168) \\sim Ueq,
Uanis(C169) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C171) \\sim Ueq,
Uanis(C172) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C174) \\sim Ueq,
Uanis(C175) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C177) \\sim Ueq,
Uanis(C178) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C180) \\sim Ueq,
Uanis(C181) \\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C183) \\sim Ueq,
Uanis(C184) \\sim Ueq, Uanis(C185) \\sim Ueq, Uanis(C186) \\sim Ueq,
Uanis(C187) \\sim Ueq, Uanis(C188) \\sim Ueq, Uanis(C189) \\sim Ueq,
Uanis(C190) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C192) \\sim Ueq,
Uanis(C193) \\sim Ueq, Uanis(C194) \\sim Ueq, Uanis(C195) \\sim Ueq,
Uanis(C196) \\sim Ueq, Uanis(C197) \\sim Ueq, Uanis(C198) \\sim Ueq,
Uanis(C199) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Au30) \\sim Ueq, Uanis(Au32) \\sim Ueq, Uanis(Au33) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C220)
\\sim Ueq, Uanis(C219) \\sim Ueq, Uanis(C218) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C125) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C239) \\sim Ueq,
Uanis(C238) \\sim Ueq, Uanis(C240) \\sim Ueq, Uanis(C260) \\sim Ueq,
Uanis(C259) \\sim Ueq, Uanis(C258) \\sim Ueq, Uanis(C262) \\sim Ueq,
Uanis(C263) \\sim Ueq, Uanis(C270) \\sim Ueq, Uanis(C269) \\sim Ueq,
Uanis(C248) \\sim Ueq, Uanis(C250) \\sim Ueq, Uanis(C249) \\sim Ueq,
Uanis(C247) \\sim Ueq, Uanis(C267) \\sim Ueq, Uanis(C268) \\sim Ueq,
Uanis(C245) \\sim Ueq, Uanis(C244) \\sim Ueq, Uanis(C246) \\sim Ueq,
Uanis(C243) \\sim Ueq, Uanis(C360) \\sim Ueq, Uanis(C359) \\sim Ueq,
Uanis(C358) \\sim Ueq, Uanis(C355) \\sim Ueq, Uanis(C356) \\sim Ueq,
Uanis(C310) \\sim Ueq, Uanis(C308) \\sim Ueq, Uanis(C309) \\sim Ueq,
Uanis(C340) \\sim Ueq, Uanis(C339) \\sim Ueq, Uanis(C338) \\sim Ueq,
Uanis(C300) \\sim Ueq, Uanis(C298) \\sim Ueq, Uanis(C299) \\sim Ueq,
Uanis(C350) \\sim Ueq, Uanis(C349) \\sim Ueq, Uanis(C348) \\sim Ueq,
Uanis(C347) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C178) \\sim Ueq,
Uanis(C180) \\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C158) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C189) \\sim Ueq,
Uanis(C185) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C190) \\sim Ueq,
Uanis(C188) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C228) \\sim Ueq, Uanis(C230) \\sim Ueq, Uanis(C229) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C223) \\sim Ueq, Uanis(C224)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C200) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq, Uanis(C205) \\sim Ueq,
Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C208) \\sim Ueq,
Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C211) \\sim Ueq,
Uanis(C212) \\sim Ueq, Uanis(C213) \\sim Ueq, Uanis(C214) \\sim Ueq,
Uanis(C215) \\sim Ueq, Uanis(C216) \\sim Ueq, Uanis(C217) \\sim Ueq,
Uanis(C218) \\sim Ueq, Uanis(C219) \\sim Ueq, Uanis(C220) \\sim Ueq,
Uanis(C221) \\sim Ueq, Uanis(C222) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C224) \\sim Ueq, Uanis(C225) \\sim Ueq, Uanis(C226) \\sim Ueq,
Uanis(C227) \\sim Ueq, Uanis(C228) \\sim Ueq, Uanis(C229) \\sim Ueq,
Uanis(C230) \\sim Ueq, Uanis(C231) \\sim Ueq, Uanis(C232) \\sim Ueq,
Uanis(C233) \\sim Ueq, Uanis(C234) \\sim Ueq, Uanis(C235) \\sim Ueq,
Uanis(C236) \\sim Ueq, Uanis(C237) \\sim Ueq, Uanis(C238) \\sim Ueq,
Uanis(C239) \\sim Ueq, Uanis(C240) \\sim Ueq, Uanis(C241) \\sim Ueq,
Uanis(C242) \\sim Ueq, Uanis(C243) \\sim Ueq, Uanis(C244) \\sim Ueq,
Uanis(C245) \\sim Ueq, Uanis(C246) \\sim Ueq, Uanis(C247) \\sim Ueq,
Uanis(C248) \\sim Ueq, Uanis(C249) \\sim Ueq, Uanis(C250) \\sim Ueq,
Uanis(C251) \\sim Ueq, Uanis(C252) \\sim Ueq, Uanis(C253) \\sim Ueq,
Uanis(C254) \\sim Ueq, Uanis(C255) \\sim Ueq, Uanis(C256) \\sim Ueq,
Uanis(C257) \\sim Ueq, Uanis(C258) \\sim Ueq, Uanis(C259) \\sim Ueq,
Uanis(C260) \\sim Ueq, Uanis(C261) \\sim Ueq, Uanis(C262) \\sim Ueq,
Uanis(C263) \\sim Ueq, Uanis(C264) \\sim Ueq, Uanis(C265) \\sim Ueq,
Uanis(C266) \\sim Ueq, Uanis(C267) \\sim Ueq, Uanis(C268) \\sim Ueq,
Uanis(C269) \\sim Ueq, Uanis(C270) \\sim Ueq, Uanis(C271) \\sim Ueq,
Uanis(C272) \\sim Ueq, Uanis(C273) \\sim Ueq, Uanis(C274) \\sim Ueq,
Uanis(C275) \\sim Ueq, Uanis(C276) \\sim Ueq, Uanis(C277) \\sim Ueq,
Uanis(C278) \\sim Ueq, Uanis(C279) \\sim Ueq, Uanis(C280) \\sim Ueq,
Uanis(C281) \\sim Ueq, Uanis(C282) \\sim Ueq, Uanis(C283) \\sim Ueq,
Uanis(C284) \\sim Ueq, Uanis(C285) \\sim Ueq, Uanis(C286) \\sim Ueq,
Uanis(C287) \\sim Ueq, Uanis(C288) \\sim Ueq, Uanis(C289) \\sim Ueq,
Uanis(C290) \\sim Ueq, Uanis(C291) \\sim Ueq, Uanis(C292) \\sim Ueq,
Uanis(C293) \\sim Ueq, Uanis(C294) \\sim Ueq, Uanis(C295) \\sim Ueq,
Uanis(C296) \\sim Ueq, Uanis(C297) \\sim Ueq, Uanis(C298) \\sim Ueq,
Uanis(C299) \\sim Ueq, Uanis(C300) \\sim Ueq, Uanis(C301) \\sim Ueq,
Uanis(C302) \\sim Ueq, Uanis(C303) \\sim Ueq, Uanis(C304) \\sim Ueq,
Uanis(C305) \\sim Ueq, Uanis(C306) \\sim Ueq, Uanis(C307) \\sim Ueq,
Uanis(C308) \\sim Ueq, Uanis(C309) \\sim Ueq, Uanis(C310) \\sim Ueq,
Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq, Uanis(C313) \\sim Ueq,
Uanis(C314) \\sim Ueq, Uanis(C315) \\sim Ueq, Uanis(C316) \\sim Ueq,
Uanis(C317) \\sim Ueq, Uanis(C318) \\sim Ueq, Uanis(C319) \\sim Ueq,
Uanis(C320) \\sim Ueq, Uanis(C321) \\sim Ueq, Uanis(C322) \\sim Ueq,
Uanis(C323) \\sim Ueq, Uanis(C324) \\sim Ueq, Uanis(C325) \\sim Ueq,
Uanis(C326) \\sim Ueq, Uanis(C327) \\sim Ueq, Uanis(C328) \\sim Ueq,
Uanis(C329) \\sim Ueq, Uanis(C330) \\sim Ueq, Uanis(C331) \\sim Ueq,
Uanis(C332) \\sim Ueq, Uanis(C333) \\sim Ueq, Uanis(C334) \\sim Ueq,
Uanis(C335) \\sim Ueq, Uanis(C336) \\sim Ueq, Uanis(C337) \\sim Ueq,
Uanis(C338) \\sim Ueq, Uanis(C339) \\sim Ueq, Uanis(C340) \\sim Ueq,
Uanis(C341) \\sim Ueq, Uanis(C342) \\sim Ueq, Uanis(C343) \\sim Ueq,
Uanis(C344) \\sim Ueq, Uanis(C345) \\sim Ueq, Uanis(C346) \\sim Ueq,
Uanis(C347) \\sim Ueq, Uanis(C348) \\sim Ueq, Uanis(C349) \\sim Ueq,
Uanis(C350) \\sim Ueq, Uanis(C351) \\sim Ueq, Uanis(C352) \\sim Ueq,
Uanis(C353) \\sim Ueq, Uanis(C354) \\sim Ueq, Uanis(C355) \\sim Ueq,
Uanis(C356) \\sim Ueq, Uanis(C357) \\sim Ueq, Uanis(C358) \\sim Ueq,
Uanis(C359) \\sim Ueq, Uanis(C360) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Au29) = Uanis(Ag29)
Uanis(Au30) = Uanis(Ag30)
Uanis(Au31) = Uanis(Ag31)
Uanis(Au32) = Uanis(Ag32)
Uanis(Au33) = Uanis(Ag33)
Uanis(Au34) = Uanis(Ag34)
Uanis(Au35) = Uanis(Ag35)
Uanis(Au36) = Uanis(Ag36)
Uanis(Au49) = Uanis(Ag49)
Uanis(Au50) = Uanis(Ag50)
Uanis(Au51) = Uanis(Ag51)
Uanis(Au52) = Uanis(Ag52)
5. Others
 Fixed Sof: Au29(0.5) Au30(0.5) Au31(0.5) Au32(0.5) Au33(0.5) Au34(0.5)
 Au35(0.5) Au36(0.5) Ag29(0.5) Ag30(0.5) Ag31(0.5) Ag32(0.5) Ag33(0.5)
 Ag34(0.5) Ag35(0.5) Ag36(0.5) Au49(0.5) Au50(0.5) Au51(0.5) Au52(0.5)
 Ag49(0.5) Ag50(0.5) Ag51(0.5) Ag52(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C22(H22), C23(H23), C25(H25), C26(H26), C32(H32), C33(H33), C35(H35), C36(H36),
  C42(H42), C43(H43), C45(H45), C46(H46), C52(H52), C53(H53), C55(H55),
 C56(H56), C62(H62), C63(H63), C65(H65), C66(H66), C72(H72), C73(H73), C75(H75),
  C76(H76), C82(H82), C83(H83), C85(H85), C86(H86), C92(H92), C93(H93),
 C95(H95), C96(H96), C102(H102), C103(H103), C105(H105), C106(H106), C112(H112),
  C113(H113), C115(H115), C116(H116), C122(H122), C123(H123), C125(H125),
 C126(H126), C132(H132), C133(H133), C135(H135), C136(H136), C142(H142),
 C143(H143), C145(H145), C146(H146), C152(H152), C153(H153), C155(H155),
 C156(H156), C162(H162), C163(H163), C165(H165), C166(H166), C172(H172),
 C173(H173), C175(H175), C176(H176), C182(H182), C183(H183), C185(H185),
 C186(H186), C192(H192), C193(H193), C195(H195), C196(H196), C202(H202),
 C203(H203), C205(H205), C206(H206), C212(H212), C213(H213), C215(H215),
 C216(H216), C222(H222), C223(H223), C225(H225), C226(H226), C232(H232),
 C233(H233), C235(H235), C236(H236), C242(H242), C243(H243), C245(H245),
 C246(H246), C252(H252), C253(H253), C255(H255), C256(H256), C262(H262),
 C263(H263), C265(H265), C266(H266), C272(H272), C273(H273), C275(H275),
 C276(H276), C282(H282), C283(H283), C285(H285), C286(H286), C292(H292),
 C293(H293), C295(H295), C296(H296), C302(H302), C303(H303), C305(H305),
 C306(H306), C312(H312), C313(H313), C315(H315), C316(H316), C322(H322),
 C323(H323), C325(H325), C326(H326), C332(H332), C333(H333), C335(H335),
 C336(H336), C342(H342), C343(H343), C345(H345), C346(H346), C352(H352),
 C353(H353), C355(H355), C356(H356)
6.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C80(H80A,H80B,H80C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C),
 C90(H90A,H90B,H90C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C100(H10D,H10E,
 H10F), C108(H10G,H10H,H10I), C109(H10J,H10K,H10L), C110(H11A,H11B,H11C),
 C118(H11D,H11E,H11F), C119(H11G,H11H,H11I), C120(H12A,H12B,H12C), C129(H12D,
 H12E,H12F), C130(H13A,H13B,H13C), C138(H13D,H13E,H13F), C139(H13G,H13H,H13I),
 C140(H14A,H14B,H14C), C148(H14D,H14E,H14F), C149(H14G,H14H,H14I), C150(H15A,
 H15B,H15C), C158(H15D,H15E,H15F), C159(H15G,H15H,H15I), C160(H16A,H16B,H16C),
 C168(H16D,H16E,H16F), C169(H16G,H16H,H16I), C170(H17A,H17B,H17C), C178(H17D,
 H17E,H17F), C179(H17G,H17H,H17I), C180(H18D,H18E,H18F), C188(H18G,H18H,H18I),
 C189(H18J,H18K,H18L), C190(H19D,H19E,H19F), C198(H19G,H19H,H19I), C199(H19J,
 H19K,H19L), C200(H20D,H20E,H20F), C208(H20G,H20H,H20I), C209(H20J,H20K,H20L),
 C210(H21A,H21B,H21C), C218(H21D,H21E,H21F), C219(H21G,H21H,H21I), C220(H22A,
 H22B,H22C), C228(H22D,H22E,H22F), C229(H22G,H22H,H22I), C230(H23A,H23B,H23C),
 C238(H23D,H23E,H23F), C239(H23G,H23H,H23I), C240(H24A,H24B,H24C), C248(H24D,
 H24E,H24F), C249(H24G,H24H,H24I), C250(H25A,H25B,H25C), C258(H25D,H25E,H25F),
 C259(H25G,H25H,H25I), C260(H26A,H26B,H26C), C268(H26D,H26E,H26F), C269(H26G,
 H26H,H26I), C270(H27A,H27B,H27C), C278(H27D,H27E,H27F), C279(H27G,H27H,H27I),
 C280(H28D,H28E,H28F), C288(H28G,H28H,H28I), C289(H28J,H28K,H28L), C290(H29D,
 H29E,H29F), C298(H29G,H29H,H29I), C299(H29J,H29K,H29L), C300(H30D,H30E,H30F),
 C308(H30G,H30H,H30I), C309(H30J,H30K,H30L), C310(H31A,H31B,H31C), C318(H31D,
 H31E,H31F), C319(H31G,H31H,H31I), C320(H32A,H32B,H32C), C328(H32D,H32E,H32F),
 C329(H32G,H32H,H32I), C330(H33A,H33B,H33C), C338(H33D,H33E,H33F), C339(H33G,
 H33H,H33I), C340(H34A,H34B,H34C), C348(H34D,H34E,H34F), C349(H34G,H34H,H34I),
 C350(H35A,H35B,H35C), C358(H35D,H35E,H35F), C359(H35G,H35H,H35I), C360(H36A,
 H36B,H36C)
;
_shelx_res_checksum              41638
_shelx_hkl_checksum              87296
_olex2_submission_special_instructions 'No special instructions were received'