Two-Way Transformation between fcc- and Nonfcc-Structured Gold Nanoclusters.
Dong, Hongwei; Liao, Lingwen; Wu, Zhikun; The journal of physical chemistry letters 8 (2017) 5338–5343; doi:10.1021/acs.jpclett.7b02459

data_8000252
_publ_section_title
;
 Two-Way Transformation between fcc- and Nonfcc-Structured Gold
 Nanoclusters.
;
_journal_issue                   21
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              5338
_journal_page_last               5343
_journal_paper_doi               10.1021/acs.jpclett.7b02459
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C150 H259 Au43 S25'
_chemical_formula_sum            'C150 H275 Au43 S25'
_chemical_formula_weight         11349.74
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2016-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                99.7673(17)
_cell_angle_beta                 111.1135(14)
_cell_angle_gamma                105.5629(15)
_cell_formula_units_Z            2
_cell_length_a                   21.2829(7)
_cell_length_b                   21.5390(7)
_cell_length_c                   28.6908(10)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.829
_cell_measurement_theta_min      2.382
_cell_volume                     11288.6(7)
_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    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      119.99
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.4107
_diffrn_reflns_av_unetI/netI     0.4090
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            86252
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.974
_diffrn_reflns_theta_min         2.269
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    53.410
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1377 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.5450.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.339
_exptl_crystal_description       block
_exptl_crystal_F_000             9944
_refine_diff_density_max         8.828
_refine_diff_density_min         -6.751
_refine_diff_density_rms         1.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1966
_refine_ls_number_reflns         38680
_refine_ls_number_restraints     2025
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.3605
_refine_ls_R_factor_gt           0.1402
_refine_ls_shift/su_max          0.000
_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          0.3168
_refine_ls_wR_factor_ref         0.3924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15787
_reflns_number_total             38680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz7b02459_si_002.cif
_cod_data_source_block           160505hf2_0m
_cod_depositor_comments          'Adding full bibliography for 8000252.cif.'
_cod_database_code               8000252
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C38-C39 = C38-C37
 1.52 with sigma of 0.02
 C60-C59 = C60-C55 = C56-C55 = C57-C56 = C58-C57 = C58-C59
 1.52 with sigma of 0.02
 C19-C24 = C23-C24 = C22-C23 = C21-C22 = C21-C20 = C19-C20
 1.52 with sigma of 0.02
 C1-C6 = C1-C2 = C3-C2 = C3-C4 = C5-C4 = C6-C5
 1.52 with sigma of 0.02
 C12-C7 = C8-C7 = C8-C9 = C9-C10 = C11-C10 = C11-C12
 1.52 with sigma of 0.02
 C145-C146 = C145-C150 = C149-C150 = C149-C148 = C147-C148 = C147-C146
 1.52 with sigma of 0.02
 C109-C114
 1.52 with sigma of 0.02
 C127-C132
 1.52 with sigma of 0.02
 C102-C97 = C98-C97 = C98-C99 = C99-C100
 1.52 with sigma of 0.02
 C85-C86 = C87-C86 = C88-C87 = C88-C89 = C89-C90 = C85-C90
 1.52 with sigma of 0.02
 C109-C114
 1.52 with sigma of 0.02
 C110-C114
 2.48 with sigma of 0.02
 C100-C102
 2.48 with sigma of 0.02
 C59-C57
 2.48 with sigma of 0.02
 C102-C97 = C101-C102 = C101-C100 = C99-C100 = C98-C99 = C98-C97
 1.52 with sigma of 0.02
 C128-C127
 1.52 with sigma of 0.02
 C131-C132
 1.52 with sigma of 0.02
 C129-C128 = C129-C130 = C130-C131 = C131-C132
 1.52 with sigma of 0.02
 C130-C128
 2.48 with sigma of 0.02
 C103-S18
 1.8 with sigma of 0.02
 C61-S11
 1.8 with sigma of 0.02
 C123-C125
 2.48 with sigma of 0.02
 C109-C114 = C110-C109 = C113-C114
 1.52 with sigma of 0.02
 C113-C112
 1.52 with sigma of 0.02
 C99-C101
 2.48 with sigma of 0.02
 C112-C114
 2.48 with sigma of 0.02
 C68-C67
 1.52 with sigma of 0.02
 C92-C91 = C96-C91
 1.52 with sigma of 0.02
 C94-C95 = C96-C95
 1.52 with sigma of 0.01
 C96-C91 = C92-C91 = C93-C92 = C93-C94
 1.52 with sigma of 0.02
 C113-C112 = C113-C114
 1.52 with sigma of 0.02
 C67-C72 = C68-C67
 1.52 with sigma of 0.02
 C68-C72
 2.48 with sigma of 0.02
 C68-C67 = C71-C72 = C67-C72
 1.52 with sigma of 0.02
 C68-C69 = C71-C72
 1.52 with sigma of 0.02
 C69-C71
 2.48 with sigma of 0.02
 C110-C109 = C109-C114 = C113-C114 = C113-C112
 1.52 with sigma of 0.02
 C110-C112
 2.48 with sigma of 0.02
 C114-C112
 2.48 with sigma of 0.02
 C141-C140
 1.52 with sigma of 0.02
 C13-C18
 1.52 with sigma of 0.02
 C111-C110 = C112-C111
 1.52 with sigma of 0.02
 C25-C30
 1.52 with sigma of 0.02
 C25-C26
 1.52 with sigma of 0.01
 S5-C25
 1.8 with sigma of 0.02
 C25-C30 = C25-C26 = C27-C26 = C28-C27 = C29-C28 = C29-C30
 1.52 with sigma of 0.02
 C26-C30
 2.48 with sigma of 0.02
 C70-C71 = C70-C69
 1.52 with sigma of 0.02
 C139-C144 = C140-C139 = C141-C140
 1.52 with sigma of 0.02
 C49-C50
 1.52 with sigma of 0.02
 C142-C141
 1.52 with sigma of 0.02
 C144-C143
 1.52 with sigma of 0.02
 C142-C143
 1.52 with sigma of 0.02
 C139-C144 = C140-C139 = C141-C140 = C142-C141 = C142-C143 = C143-C144
 1.52 with sigma of 0.02
 C113-C111
 2.48 with sigma of 0.02
 C70-C68
 2.48 with sigma of 0.02
 C61-C66 = C65-C66 = C64-C65 = C64-C63 = C63-C62 = C61-C62
 1.52 with sigma of 0.02
 C50-C51 = C52-C51 = C53-C52 = C54-C53 = C49-C54 = C49-C50
 1.52 with sigma of 0.02
 C105-C104 = C103-C104 = C103-C108 = C107-C108 = C106-C107 = C106-C105
 1.52 with sigma of 0.02
 C133-C138 = C137-C138 = C136-C137 = C136-C135 = C134-C135 = C133-C134
 1.52 with sigma of 0.02
 C13-C18 = C18-C17 = C16-C17 = C16-C15 = C15-C14 = C13-C14
 1.52 with sigma of 0.02
 C50-C52 = C49-C53
 2.48 with sigma of 0.02
 S9-C54
 3.1 with sigma of 0.02
 C29-C25 = C29-C27
 2.48 with sigma of 0.02
 C54-C52
 2.48 with sigma of 0.02
 C69-C67
 2.48 with sigma of 0.02
 C65-C62 = C66-C62 = C64-C62 = C64-C66
 2.48 with sigma of 0.02
 C73-C77 = C74-C76 = C77-C75 = C73-C75
 2.48 with sigma of 0.02
 C50-C54
 2.48 with sigma of 0.02
 C120-C115 = C119-C120 = C118-C119 = C118-C117 = C117-C116 = C116-C115
 1.52 with sigma of 0.02
 C49-C51
 2.48 with sigma of 0.02
 S9-C49
 1.8 with sigma of 0.02
 S9-C50
 3.01 with sigma of 0.02
 Au42-C66
 3.1 with sigma of 0.02
 C127-C131 \\sim C127-C129 \\sim C132-C130 \\sim C129-C131
 with sigma of 0.02
 C139-C143 \\sim C139-C141 \\sim C141-C143 \\sim C140-C142
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
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 C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\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 C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\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 C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98
\\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105
\\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112
\\sim C113 \\sim C114 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125
\\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132
\\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 C149 \\sim C150: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C139 \\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
S11 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
S9 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
S22 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01
S24 \\sim C139 \\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01
S13 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
S20 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim C120: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01
S9 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C47) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C90) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C148) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C133) \\sim Ueq,
Uanis(C138) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C82) \\sim Ueq,
Uanis(C79) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C131)
\\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C102) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C103)
\\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C91) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C57) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C122)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C121)
\\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C113) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C93) \\sim Ueq,
Uanis(C144) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C143) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C115) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C119) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C116) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31), C37(H37), C43(H43),
 C55(H55), C73(H73), C79(H79), C85(H85), C91(H91), C97(H97), C103(H103),
 C115(H115), C121(H121), C127(H127), C133(H133), C139(H139), C145(H145)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C48(H48A,H48B), C50(H50A,H50B), C53(H53A,H53B), C54(H54A,H54B), C56(H56A,H56B),
  C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C62(H62A,
 H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C68(H68A,H68B),
 C69(H69A,H69B), C71(H71A,H71B), C72(H72A,H72B), C74(H74A,H74B), C75(H75A,H75B),
  C76(H76A,H76B), C77(H77A,H77B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,
 H82B), C83(H83A,H83B), C84(H84A,H84B), C86(H86A,H86B), C87(H87A,H87B),
 C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C92(H92A,H92B), C93(H93A,H93B),
  C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C98(H98A,H98B), C99(H99A,
 H99B), C101(H10C,H10D), C102(H10E,H10F), C104(H10G,H10H), C105(H10I,H10J),
 C106(H10K,H10L), C107(H10M,H10N), C108(H10O,H10P), C110(H11C,H11D), C111(H11E,
 H11F), C112(H11G,H11H), C113(H11I,H11J), C114(H11K,H11L), C116(H11M,H11N),
 C117(H11O,H11P), C118(H11Q,H11R), C119(H11S,H11T), C120(H12C,H12D), C122(H12E,
 H12F), C123(H12G,H12H), C124(H12I,H12J), C125(H12K,H12L), C126(H12M,H12N),
 C128(H12O,H12P), C129(H12Q,H12R), C130(H13A,H13B), C131(H13C,H13D), C132(H13E,
 H13F), C134(H13G,H13H), C136(H13I,H13J), C137(H13K,H13L), C138(H13M,H13N),
 C140(H14C,H14D), C141(H14E,H14F), C142(H14G,H14H), C143(H14I,H14J), C144(H14K,
 H14L), C146(H14M,H14N), C147(H14O,H14P), C148(H14Q,H14R), C149(H14S,H14T),
 C150(H15C,H15D)
4.c Aromatic/amide H refined with riding coordinates:
 C78(H78)
;
_shelx_res_checksum              5023
_shelx_hkl_checksum              440
_olex2_submission_special_instructions 'No special instructions were received'