X-ray crystal structure and doping mechanism of bimetallic nanocluster Au<sub>36-x</sub>Cu<sub>x</sub>(m-MBT)<sub>24</sub> (x = 1-3).
Rao, Bo; Zhao, Tong; Yang, Sha; Chai, Jinsong; Pan, Yiting; Weng, Shiyin; Yu, Haizhu; Li, Xiaowu; Zhu, Manzhou; Dalton transactions (Cambridge, England : 2003) 47 (2018) 475–480; doi:10.1039/c7dt02959d

data_7044899
_publ_section_title
;
 X-ray crystal structure and doping mechanism of bimetallic nanocluster
 Au<sub>36-x</sub>Cu<sub>x</sub>(m-MBT)<sub>24</sub> (x = 1-3).
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              475
_journal_page_last               480
_journal_paper_doi               10.1039/c7dt02959d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C168 H152 Au33.81 Cu2.19 S24'
_chemical_formula_sum            'C168 H168 Au33.83 Cu2.17 S24'
_chemical_formula_weight         9758.38
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-05-26 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                81.124(2)
_cell_angle_beta                 75.264(2)
_cell_angle_gamma                88.303(2)
_cell_formula_units_Z            2
_cell_length_a                   18.8742(7)
_cell_length_b                   19.2976(6)
_cell_length_c                   28.2594(11)
_cell_measurement_reflns_used    8133
_cell_measurement_temperature    130
_cell_measurement_theta_max      65.849
_cell_measurement_theta_min      3.369
_cell_volume                     9834.6(6)
_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      130.0
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_unetI/netI     0.1659
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            68045
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        64.999
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         2.317
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    49.009
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.2931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1366 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.3893.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.295
_exptl_crystal_description       block
_exptl_crystal_F_000             8592
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         9.524
_refine_diff_density_min         -8.143
_refine_diff_density_rms         0.923
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1786
_refine_ls_number_reflns         31444
_refine_ls_number_restraints     2304
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1189
_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          0.2839
_refine_ls_wR_factor_ref         0.3275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18518
_reflns_number_total             31444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02959d2.cif
_cod_data_source_block           cu_dm16505_0m
_cod_depositor_comments          'Adding full bibliography for 7044899.cif.'
_cod_database_code               7044899
_shelx_estimated_absorpt_t_max   0.441
_shelx_estimated_absorpt_t_min   0.193
_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
{Au33, Cu33}
{Au34, Cu34}
{Au35, Cu35}
{Au36, Cu36}
{Au23, Cu23}
{Au24, Cu24}
{Au25, Cu25}
{Au26, Cu26}
{Au27, Cu27}
{Au28, Cu28}
{Au29, Cu29}
{Au30, Cu30}
{Au31, Cu31}
{Au32, Cu32}
3. Restrained distances
 S15-C99
 1.82 with sigma of 0.02
 S9-C57
 1.82 with sigma of 0.02
 S20-C134
 1.82 with sigma of 0.02
 C77-C75 = C119-C117 = C21-C19 = C42-C40 = C28-C26 = C105-C103 = C112-C110 =
 C7-C5 = C133-C131 = C12-C14 = C68-C70 = C161-C159 = C49-C47 = C147-C145 = C152-
 C154 = C91-C89 = C98-C96
 1.54 with sigma of 0.02
 C35-C33
 1.54 with sigma of 0.02
 C63-C61
 1.54 with sigma of 0.02
 C168-C166
 1.54 with sigma of 0.02
 C35-C33
 1.54 with sigma of 0.02
 C84-C82
 1.54 with sigma of 0.02
 C63-C61
 1.54 with sigma of 0.02
 C126-C124
 1.54 with sigma of 0.02
 Au36-C134
 2.8 with sigma of 0.02
 C56-C54
 1.54 with sigma of 0.02
 C35-C34
 2.33 with sigma of 0.02
 C84-C83
 2.38 with sigma of 0.02
 C77-C75
 2.38 with sigma of 0.02
 C168-C167
 2.38 with sigma of 0.02
 C77-C74
 2.38 with sigma of 0.02
 C168-C167
 2.38 with sigma of 0.02
 C77-C75
 1.54 with sigma of 0.02
 C140-C138
 1.54 with sigma of 0.02
 C140-C139
 2.38 with sigma of 0.02
 C53-C56
 2.34 with sigma of 0.02
 C119-C116
 2.34 with sigma of 0.02
 C77-C75
 1.54 with sigma of 0.02
 C77-C75
 1.54 with sigma of 0.02
 S15-C104 \\sim S15-C100
 with sigma of 0.02
 S9-C58 \\sim S9-C62
 with sigma of 0.02
 C42-C39 \\sim C42-C41
 with sigma of 0.02
4. Restrained planarity
 S9, C57, C58, C59, C60, C61, C62
 with sigma of 0.1
 C113, C115, C116, C117, C118, C119
 with sigma of 0.1
 C81, C82, C83, C84
 with sigma of 0.1
 C102, C103, C104, C105
 with sigma of 0.1
 C137, C138, C139, C140
 with sigma of 0.1
 C53, C54, C55, C56
 with sigma of 0.1
 C60, C61, C62, C63
 with sigma of 0.1
 C165, C166, C167, C168
 with sigma of 0.1
 C165, C166, C167, C168
 with sigma of 0.1
 C39, C40, C41, C42
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Au1 \\sim Au2 \\sim Au3 \\sim Au4 \\sim Au5 \\sim Au6 \\sim Au7 \\sim Au8 \\sim
Au9 \\sim Au10 \\sim Au11 \\sim Au12 \\sim Au13 \\sim Au14 \\sim Au15 \\sim
Au16 \\sim Au17 \\sim Au18 \\sim Au19 \\sim Au20 \\sim Au21 \\sim Au22 \\sim
Au23 \\sim Au24 \\sim Au25 \\sim Au26 \\sim Au27 \\sim Au28 \\sim Au29 \\sim
Au30 \\sim Au31 \\sim Au32 \\sim Au33 \\sim Au34 \\sim Au35 \\sim Au36 \\sim
Cu23 \\sim Cu24 \\sim Cu25 \\sim Cu26 \\sim Cu27 \\sim Cu28 \\sim Cu29 \\sim
Cu30 \\sim Cu31 \\sim Cu32: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C27 \\sim C26 \\sim C25
\\sim C24 \\sim C23 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C41 \\sim C40 \\sim C39 \\sim C38 \\sim C37
\\sim C42 \\sim C43 \\sim C48 \\sim C47 \\sim C46 \\sim C45 \\sim C44 \\sim C49
\\sim C50 \\sim C55 \\sim C54 \\sim C53 \\sim C52 \\sim C51 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C76 \\sim C75
\\sim C74 \\sim C73 \\sim C72 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C97 \\sim C96 \\sim C95 \\sim C94 \\sim C93
\\sim C98 \\sim C99 \\sim C104 \\sim C103 \\sim C102 \\sim C101 \\sim C100
\\sim C105 \\sim C106 \\sim C111 \\sim C110 \\sim C109 \\sim C108 \\sim C107
\\sim C112 \\sim C113 \\sim C118 \\sim C117 \\sim C116 \\sim C115 \\sim C114
\\sim C119 \\sim C120 \\sim C125 \\sim C124 \\sim C123 \\sim C122 \\sim C121
\\sim C126 \\sim C127 \\sim C132 \\sim C131 \\sim C130 \\sim C129 \\sim C128
\\sim C133 \\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139
\\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146
\\sim C147 \\sim C148 \\sim C153 \\sim C152 \\sim C151 \\sim C150 \\sim C149
\\sim C154 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim C160
\\sim C161 \\sim C162 \\sim C167 \\sim C166 \\sim C165 \\sim C164 \\sim C163
\\sim C168: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
S9 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
Au1 \\sim Au2 \\sim Au3 \\sim Au4 \\sim Au5 \\sim Au6 \\sim Au7 \\sim Au8 \\sim
Au9 \\sim Au10 \\sim Au11 \\sim Au12 \\sim Au13 \\sim Au14 \\sim Au15 \\sim
Au16 \\sim Au17 \\sim Au18 \\sim Au19 \\sim Au20 \\sim Au21 \\sim Au22 \\sim
Au23 \\sim Au24 \\sim Au25 \\sim Au26 \\sim Au27 \\sim Au28 \\sim Au29 \\sim
Au30 \\sim Au31 \\sim Au32 \\sim Au33 \\sim Au34 \\sim Au35 \\sim Au36: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01
S18 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim
C126: within 2A 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(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C23) \\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(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C51) \\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(C76) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C73) \\sim Ueq, Uanis(C72) \\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(C97) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C95) \\sim Ueq,
Uanis(C94) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C117) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C114) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C128) \\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(C153) \\sim Ueq, Uanis(C152) \\sim Ueq,
Uanis(C151) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C149) \\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(C167) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C164) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C168) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(S1) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(S4) \\sim
Ueq, Uanis(S5) \\sim Ueq, Uanis(S6) \\sim Ueq, Uanis(S7) \\sim Ueq, Uanis(S8)
\\sim Ueq, Uanis(S9) \\sim Ueq, Uanis(S10) \\sim Ueq, Uanis(S11) \\sim Ueq,
Uanis(S12) \\sim Ueq, Uanis(S13) \\sim Ueq, Uanis(S14) \\sim Ueq, Uanis(S15)
\\sim Ueq, Uanis(S16) \\sim Ueq, Uanis(S17) \\sim Ueq, Uanis(S18) \\sim Ueq,
Uanis(S19) \\sim Ueq, Uanis(S20) \\sim Ueq, Uanis(S21) \\sim Ueq, Uanis(S22)
\\sim Ueq, Uanis(S23) \\sim Ueq, Uanis(S24) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(Au2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(Au35) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Au2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(Au35) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(Au2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Au2) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(Au33) = Uanis(Cu33)
Uanis(Au34) = Uanis(Cu34)
Uanis(Au35) = Uanis(Cu35)
Uanis(Au36) = Uanis(Cu36)
Uanis(Au23) = Uanis(Cu23)
Uanis(Au24) = Uanis(Cu24)
Uanis(Au25) = Uanis(Cu25)
Uanis(Au26) = Uanis(Cu26)
Uanis(Au27) = Uanis(Cu27)
Uanis(Au28) = Uanis(Cu28)
Uanis(Au29) = Uanis(Cu29)
Uanis(Au30) = Uanis(Cu30)
Uanis(Au31) = Uanis(Cu31)
Uanis(Au32) = Uanis(Cu32)
6. Others
 Sof(Cu33)=Sof(Cu34)=Sof(Cu35)=Sof(Cu36)=1-FVAR(1)
 Sof(Au33)=Sof(Au34)=Sof(Au35)=Sof(Au36)=FVAR(1)
 Sof(Cu23)=Sof(Cu24)=Sof(Cu25)=Sof(Cu26)=Sof(Cu27)=Sof(Cu28)=Sof(Cu29)=
 Sof(Cu30)=Sof(Cu31)=Sof(Cu32)=1-FVAR(2)
 Sof(Au23)=Sof(Au24)=Sof(Au25)=Sof(Au26)=Sof(Au27)=Sof(Au28)=Sof(Au29)=
 Sof(Au30)=Sof(Au31)=Sof(Au32)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C20(H20), C27(H27), C25(H25), C24(H24), C23(H23), C30(H30),
  C31(H31), C32(H32), C34(H34), C41(H41), C39(H39), C38(H38), C37(H37),
 C48(H48), C46(H46), C45(H45), C44(H44), C55(H55), C53(H53), C52(H52), C51(H51),
  C58(H58), C59(H59), C60(H60), C62(H62), C65(H65), C66(H66), C67(H67),
 C69(H69), C76(H76), C74(H74), C73(H73), C72(H72), C79(H79), C80(H80), C81(H81),
  C83(H83), C86(H86), C87(H87), C88(H88), C90(H90), C97(H97), C95(H95),
 C94(H94), C93(H93), C104(H104), C102(H102), C101(H101), C100(H100), C111(H111),
  C109(H109), C108(H108), C107(H107), C118(H118), C116(H116), C115(H115),
 C114(H114), C125(H125), C123(H123), C122(H122), C121(H121), C132(H132),
 C130(H130), C129(H129), C128(H128), C135(H135), C136(H136), C137(H137),
 C139(H139), C142(H142), C143(H143), C144(H144), C146(H146), C153(H153),
 C151(H151), C150(H150), C149(H149), C156(H156), C157(H157), C158(H158),
 C160(H160), C167(H167), C165(H165), C164(H164), C163(H163)
7.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C8(C9,C10,C11,C12,C13), C15(C16,C17,C18,C19,C20), C22(C27,
 C26,C25,C24,C23), C29(C30,C31,C32,C33,C34), C36(C41,C40,C39,C38,C37), C43(C48,
 C47,C46,C45,C44), C50(C55,C54,C53,C52,C51), C57(C58,C59,C60,C61,C62), C64(C65,
 C66,C67,C68,C69), C71(C76,C75,C74,C73,C72), C78(C79,C80,C81,C82,C83), C85(C86,
 C87,C88,C89,C90), C92(C97,C96,C95,C94,C93), C99(C104,C103,C102,C101,C100),
 C106(C111,C110,C109,C108,C107), C113(C118,C117,C116,C115,C114), C120(C125,C124,
 C123,C122,C121), C127(C132,C131,C130,C129,C128), C134(C135,C136,C137,C138,
 C139), C141(C142,C143,C144,C145,C146), C148(C153,C152,C151,C150,C149),
 C155(C156,C157,C158,C159,C160), C162(C167,C166,C165,C164,C163)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C28(H28A,H28B,
 H28C), C49(H49A,H49B,H49C), C56(H56A,H56B,H56C), C63(H63A,H63B,H63C), C70(H70A,
 H70B,H70C), C91(H91A,H91B,H91C), C98(H98A,H98B,H98C), C112(H11A,H11B,H11C),
 C119(H11D,H11E,H11F), C126(H12A,H12B,H12C), C133(H13A,H13B,H13C), C140(H14D,
 H14E,H14F), C147(H14G,H14H,H14I), C154(H15A,H15B,H15C), C161(H16A,H16B,H16C),
 C168(H16D,H16E,H16F)
;
_shelx_res_checksum              75413
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'