Aromatic alkyne-protected Au28 nanoclusters for electrocatalytic ethanol oxidation
Tang, Shisi; Liu, Haoqi; Song, Tongxin; Cai, Xiao; Liu, Xu; Ding, Weiping; Zhu, Yan; Catalysis Science & Technology 13 (2023) 5821–5824; doi:10.1039/D3CY00889D

data_1569884
_publ_section_title
;
 Aromatic alkyne-protected Au28 nanoclusters for electrocatalytic ethanol
 oxidation
;
_journal_issue                   20
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              5821
_journal_page_last               5824
_journal_paper_doi               10.1039/D3CY00889D
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C200 H180 Au28'
_chemical_formula_sum            'C200 H180 Au28'
_chemical_formula_weight         8098.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-06-28 deposited with the CCDC.	2023-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.5300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1424(6)
_cell_length_b                   46.1033(15)
_cell_length_c                   21.8744(7)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.27
_cell_volume                     21183.4(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'Bruker BIS V6.2.1'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_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_temperature      173.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            153423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.944
_diffrn_source                   TXS
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.344
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1406 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.3930.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.539
_exptl_crystal_description       block
_exptl_crystal_F_000             14368
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.110
_refine_diff_density_min         -6.882
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2270
_refine_ls_number_reflns         48410
_refine_ls_number_restraints     3077
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+157.5940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31975
_reflns_number_total             48410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cy00889d2.cif
_cod_data_source_block           mo_20211207_au_2_hong_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569884.cif.
;
_cod_database_code               1569884
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.248
_shelx_estimated_absorpt_t_min   0.205
_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. Restrained distances
 C195-C176 = C210-C211
 1.55 with sigma of 0.002
 C155-C204 = C153-C203
 1.55 with sigma of 0.002
 C135-C93 \\sim C227-C230
 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 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 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 C115 \\sim C116 \\sim C117 \\sim C118
\\sim C119 \\sim C120 \\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 \\sim C151 \\sim C152 \\sim C153
\\sim C154 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim C160
\\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim C167
\\sim C168 \\sim C169 \\sim C170 \\sim C171 \\sim C172 \\sim C173 \\sim C174
\\sim C175 \\sim C176 \\sim C177 \\sim C178 \\sim C179 \\sim C180 \\sim C181
\\sim C182 \\sim C183 \\sim C184 \\sim C185 \\sim C186 \\sim C187 \\sim C188
\\sim C189 \\sim C190 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim C195
\\sim C196 \\sim C197 \\sim C198 \\sim C199 \\sim C200 \\sim C201 \\sim C202
\\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim C207 \\sim C208 \\sim C209
\\sim C210 \\sim C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216
\\sim C217 \\sim C218 \\sim C219 \\sim C220 \\sim C221 \\sim C222 \\sim C223
\\sim C224 \\sim C225 \\sim C226 \\sim C227 \\sim C228 \\sim C229 \\sim C230
\\sim C231: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
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, 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: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C182)=Sof(C183)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C184)=Sof(C185)=
 Sof(H18G)=Sof(H18H)=Sof(H18I)=Sof(C186)=Sof(H186)=Sof(C187)=Sof(H187)=
 Sof(C188)=Sof(C189)=Sof(H189)=Sof(C190)=Sof(C191)=1-FVAR(1)
 Sof(C113)=Sof(C125)=Sof(C165)=Sof(H165)=Sof(C166)=Sof(C167)=Sof(H167)=
 Sof(C168)=Sof(C169)=Sof(C170)=Sof(H170)=Sof(C192)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C193)=Sof(H19D)=Sof(H19E)=Sof(H19F)=FVAR(1)
 Sof(Au28)=1-FVAR(2)
 Sof(Au29)=FVAR(2)
 Sof(Au27)=1-FVAR(3)
 Sof(Au30)=FVAR(3)
 Sof(H153)=Sof(C204)=Sof(H20G)=Sof(H20H)=Sof(H20I)=1-FVAR(4)
 Sof(H155)=Sof(C203)=Sof(H20D)=Sof(H20E)=Sof(H20F)=FVAR(4)
 Sof(C205)=Sof(H205)=Sof(C206)=Sof(H206)=Sof(C207)=Sof(C208)=Sof(C209)=
 Sof(H209)=Sof(C210)=Sof(C211)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C212)=
 Sof(C213)=Sof(C214)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(5)
 Sof(C108)=Sof(C176)=Sof(H17J)=Sof(H17K)=Sof(H17L)=Sof(C180)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C181)=Sof(C194)=Sof(H194)=Sof(C195)=Sof(C196)=
 Sof(H196)=Sof(C197)=Sof(H197)=Sof(C198)=Sof(C199)=FVAR(5)
 Sof(C221)=Sof(C222)=Sof(H222)=Sof(C223)=Sof(C224)=Sof(C225)=Sof(H225)=
 Sof(C226)=Sof(H226)=Sof(C227)=Sof(C228)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C229)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C230)=1-FVAR(6)
 Sof(C93)=Sof(C135)=Sof(C163)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C175)=
 Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C215)=Sof(C216)=Sof(H216)=Sof(C217)=
 Sof(C218)=Sof(C219)=Sof(H219)=Sof(C220)=Sof(H220)=FVAR(6)
5.a Riding coordinates:
 C203(H20D,H20E,H20F)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C18(H18), C21(H21), C25(H25), C34(H34), C35(H35),
 C36(H36), C38(H38), C40(H40), C41(H41), C43(H43), C51(H51), C54(H54), C59(H59),
  C61(H61), C62(H62), C65(H65), C71(H71), C72(H72), C73(H73), C83(H83),
 C92(H92), C100(H100), C106(H106), C107(H107), C114(H114), C120(H120),
 C122(H122), C124(H124), C126(H126), C127(H127), C130(H130), C131(H131),
 C133(H133), C137(H137), C140(H140), C141(H141), C143(H143), C144(H144),
 C145(H145), C147(H147), C152(H152), C153(H153), C155(H155), C156(H156),
 C157(H157), C160(H160), C162(H162), C165(H165), C167(H167), C170(H170),
 C172(H172), C186(H186), C187(H187), C189(H189), C194(H194), C196(H196),
 C197(H197), C200(H200), C205(H205), C206(H206), C209(H209), C216(H216),
 C219(H219), C220(H220), C222(H222), C225(H225), C226(H226)
5.c Fitted hexagon refined as free rotating group:
 C4(C5,C6,C7,C8,C9), C61(C62,C63,C64,C65,C66), C128(C129,C130,C131,C132,C133),
 C136(C137,C138,C139,C140,C141), C144(C145,C146,C147,C148,C149), C151(C152,C153,
 C154,C155,C156), C165(C166,C167,C168,C169,C170), C186(C187,C188,C189,C190,
 C191), C194(C195,C196,C197,C198,C199), C205(C206,C207,C208,C209,C210),
 C215(C216,C217,C218,C219,C220)
5.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C46(H46A,H46B,H46C), C49(H49A,H49B,
 H49C), C55(H55A,H55B,H55C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,
 H70B,H70C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C98(H98A,H98B,H98C), C102(H10A,H10B,H10C), C105(H10D,H10E,H10F), C110(H11A,
 H11B,H11C), C111(H11D,H11E,H11F), C115(H11G,H11H,H11I), C116(H11J,H11K,H11L),
 C117(H11M,H11N,H11O), C118(H11P,H11Q,H11R), C119(H11S,H11T,H11U), C121(H12A,
 H12B,H12C), C123(H12D,H12E,H12F), C134(H13A,H13B,H13C), C142(H14A,H14B,H14C),
 C159(H15A,H15B,H15C), C163(H16A,H16B,H16C), C164(H16D,H16E,H16F), C171(H17A,
 H17B,H17C), C173(H17D,H17E,H17F), C175(H17G,H17H,H17I), C176(H17J,H17K,H17L),
 C177(H17M,H17N,H17O), C178(H17P,H17Q,H17R), C179(H17S,H17T,H17U), C180(H18A,
 H18B,H18C), C183(H18D,H18E,H18F), C185(H18G,H18H,H18I), C192(H19A,H19B,H19C),
 C193(H19D,H19E,H19F), C202(H20A,H20B,H20C), C204(H20G,H20H,H20I), C211(H21A,
 H21B,H21C), C214(H21D,H21E,H21F), C228(H22A,H22B,H22C), C229(H22D,H22E,H22F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              8168
_shelx_fab_checksum              12864
_olex2_submission_special_instructions 'No special instructions were received'