Polymolybdate-guided assembly of a thiacalix[4]arene-protected Ag nanocluster for electrocatalytic CO<sub>2</sub> reduction.
Li, Shang-Qian; Dai, Lin-Fang; Tian, Yi-Qi; Yi, Yi-Xiao; Yan, Jun; Liu, Chao; Chemical communications (Cambridge, England) 59 (2023) 575–578; doi:10.1039/d2cc05692e

data_7131109
_publ_section_title
;
 Polymolybdate-guided assembly of a thiacalix[4]arene-protected Ag
 nanocluster for electrocatalytic CO<sub>2</sub> reduction.
;
_journal_issue                   5
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              575
_journal_page_last               578
_journal_paper_doi               10.1039/d2cc05692e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C298 H396 Ag49 Mo16 N2 O78 S42'
_chemical_formula_sum            'C298 H396 Ag49 Mo16 N2 O78 S42'
_chemical_formula_weight         13421.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-06-09
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-06-09 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                82.533(5)
_cell_angle_beta                 83.882(6)
_cell_angle_gamma                76.420(5)
_cell_formula_units_Z            2
_cell_length_a                   26.048(3)
_cell_length_b                   27.800(3)
_cell_length_c                   35.912(4)
_cell_measurement_reflns_used    9180
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      54.51
_cell_measurement_theta_min      2.72
_cell_volume                     24986(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_av_unetI/netI     0.1664
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            377416
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.643
_diffrn_reflns_theta_min         2.538
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.19977099999999998
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.734
_exptl_absorpt_correction_T_max  0.0999
_exptl_absorpt_correction_T_min  0.0183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1746 before and 0.1101 after correction.
The Ratio of minimum to maximum transmission is 0.1832.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             12938
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.082
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4467
_refine_ls_number_reflns         94341
_refine_ls_number_restraints     1240
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.1339
_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          0.3417
_refine_ls_wR_factor_ref         0.3799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43883
_reflns_number_total             94341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05692e2.cif
_cod_data_source_block           Ag49Mo16
_cod_depositor_comments          'Adding full bibliography for 7131109.cif.'
_cod_database_code               7131109
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.104
_shelx_estimated_absorpt_t_min   0.055
_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
 S2-C182
 1.75 with sigma of 0.01
 C181-C182
 1.55 with sigma of 0.01
 C107-C122
 1.45 with sigma of 0.01
 H95B-H103
 2 with sigma of 0.01
 C38-C173
 1.45 with sigma of 0.01
 C0BF-C41
 1.45 with sigma of 0.01
 C07J-C128
 1.45 with sigma of 0.01
 C42-C127
 1.45 with sigma of 0.01
 C135-C134
 1.35 with sigma of 0.01
 C62-C75
 1.45 with sigma of 0.01
 C53-C83
 1.45 with sigma of 0.01
 C176-C175
 1.45 with sigma of 0.01
 C48-C35
 2.4 with sigma of 0.01
 C83-C188
 2.4 with sigma of 0.01
 C182-C183
 1.4 with sigma of 0.01
 C174-C51
 1.45 with sigma of 0.01
 C29-C27
 1.45 with sigma of 0.01
 C0BU-C0BV
 1.45 with sigma of 0.01
 C52-C86
 1.45 with sigma of 0.01
 C108-C109
 1.35 with sigma of 0.01
 H25C-H28
 2 with sigma of 0.01
 H62A-H170
 2 with sigma of 0.01
 C0A7-C61
 1.45 with sigma of 0.01
 C8-C10
 1.45 with sigma of 0.01
 C21-C166
 2.4 with sigma of 0.01
 C150-C154
 2.4 with sigma of 0.01
 C92-C67
 1.55 with sigma of 0.01
 C0A7-C84
 1.45 with sigma of 0.01
 C122-C129
 1.45 with sigma of 0.01
 C8-C11
 1.45 with sigma of 0.01
 C0A3-C07J
 1.45 with sigma of 0.01
 C56-C177
 1.45 with sigma of 0.01
 C67-C114
 1.45 with sigma of 0.01
 C06I-C06Z
 1.45 with sigma of 0.01
 H25A-H77B
 2.3 with sigma of 0.01
 C0BK-C08A
 1.45 with sigma of 0.01
 C97-C108
 1.35 with sigma of 0.01
 H19C-H16G
 2 with sigma of 0.01
 H37C-H65B
 2 with sigma of 0.01
 H48A-H133
 2 with sigma of 0.01
 H57C-H145
 2 with sigma of 0.01
 H170-H62A
 2 with sigma of 0.01
 C163-C164
 1.45 with sigma of 0.01
 H28-H25C
 2.3 with sigma of 0.01
 H16E-H25B
 2 with sigma of 0.01
 H32B-H15F
 2 with sigma of 0.01
 H12L-H134
 2 with sigma of 0.01
 H17J-H64
 2 with sigma of 0.01
 C100-C123
 2.4 with sigma of 0.01
 C120-C100
 1.55 with sigma of 0.01
 C120-C123
 1.55 with sigma of 0.01
 C120-C95
 1.55 with sigma of 0.01
 C69-C95
 2.4 with sigma of 0.01
 C22-C43
 1.45 with sigma of 0.01
 C43-C102
 1.45 with sigma of 0.01
 C75-C138
 1.45 with sigma of 0.01
 C57-C62
 2.6 with sigma of 0.01
 C57-C75
 1.55 with sigma of 0.01
 C23-C48
 1.55 with sigma of 0.01
 C63-C106
 2.4 with sigma of 0.01
 C63-C175
 1.45 with sigma of 0.01
 C86-C115
 2.4 with sigma of 0.01
 C182-S2
 1.5 with sigma of 0.01
 C183-C181
 2.4 with sigma of 0.01
 C18-C16
 1.45 with sigma of 0.01
 C16-C17
 2.4 with sigma of 0.01
 C164-C77
 2.4 with sigma of 0.01
 C67-C91
 1.55 with sigma of 0.01
 C124-C68
 2.4 with sigma of 0.01
 C70-C110
 1.45 with sigma of 0.01
 C115-C52
 1.55 with sigma of 0.01
 C48-C137
 2.4 with sigma of 0.01
 C27-C98
 2.4 with sigma of 0.01
 C115-C116
 2.4 with sigma of 0.01
 C149-C151
 2.4 with sigma of 0.01
 C149-C153
 2.4 with sigma of 0.01
 C2-C21 \\sim C2-C187
 with sigma of 0.02
 C2-C20 \\sim C2-C19
 with sigma of 0.02
 C2-C166 \\sim C2-C169
 with sigma of 0.02
 C30-C150 \\sim C30-C149
 with sigma of 0.02
 C30-C152 \\sim C30-C151
 with sigma of 0.02
 C30-C154 \\sim C30-C153
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C131 \\sim C177 \\sim C159 \\sim C56: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C170 \\sim C80 \\sim C145 \\sim C184 \\sim C185 \\sim C186: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C131 \\sim C107 \\sim C122 \\sim C129: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C2 \\sim C166 \\sim C20 \\sim C21: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C83 \\sim C53 \\sim C188: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C38 \\sim C85 \\sim C172 \\sim C173: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C169 \\sim C20 \\sim C19 \\sim C21 \\sim C187 \\sim C166 \\sim C2: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C167 \\sim C130 \\sim C179: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C27 \\sim C29 \\sim C31 \\sim C98: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C23 \\sim C35 \\sim C48 \\sim C137: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C126 \\sim C125 \\sim C168 \\sim C26 \\sim C165: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C30 \\sim C150 \\sim C152 \\sim C154 \\sim C149 \\sim C151 \\sim C153: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C67 \\sim C92: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C189 \\sim C69 \\sim C95 \\sim C100 \\sim C103 \\sim C108 \\sim C109 \\sim C120
\\sim C123: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C52 \\sim C115: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C44 \\sim C60 \\sim C78: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C2 \\sim C19: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C181 \\sim C182: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C22 \\sim C43: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C75 \\sim C57: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C95 \\sim C123: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C181 \\sim C182 \\sim C183: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C42 \\sim C76: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C16 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C163 \\sim C164 \\sim C77: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C45 \\sim C51: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C67 \\sim C91 \\sim C114 \\sim C119: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C52 \\sim C79 \\sim C86 \\sim C99 \\sim C115 \\sim C116: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C71 \\sim C73 \\sim C82 \\sim C87 \\sim C101 \\sim C105 \\sim C111: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C67 \\sim C91 \\sim C92 \\sim C112 \\sim C113 \\sim C114 \\sim C119: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C40 \\sim C70 \\sim C110 \\sim C117 \\sim C140 \\sim C141 \\sim C142: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C52 \\sim C86 \\sim C99 \\sim C115 \\sim C116: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C139 \\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C90 \\sim C93 \\sim C121 \\sim C146 \\sim C147 \\sim C148: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
S2 \\sim C181 \\sim C182 \\sim C183: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C36 \\sim C49 \\sim C50 \\sim C55 \\sim C79 \\sim C99: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C72 \\sim C81 \\sim C104 \\sim C155 \\sim C156 \\sim C160: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C45 \\sim C46 \\sim C64 \\sim C89 \\sim C158 \\sim C51: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C161 \\sim C162 \\sim C28 \\sim C163 \\sim C164 \\sim C25 \\sim C77: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O39) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C74) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C185)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C189) \\sim Ueq, Uanis(C190) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C172) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C188) \\sim Ueq, Uanis(C83)
\\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C128) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C137)
\\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C157) \\sim Ueq, Uanis(C94) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C179)
\\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C136)
\\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(C63)
\\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(C186) \\sim Ueq, Uanis(C170) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C175)
\\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C178) \\sim Ueq, Uanis(C134) \\sim Ueq,
Uanis(C180) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Ag1C)=1-FVAR(1)
 Sof(Ag1D)=FVAR(1)
 Sof(C187)=Sof(H18J)=Sof(H18K)=Sof(H18L)=Sof(C169)=Sof(H16P)=Sof(H16Q)=
 Sof(H16R)=Sof(C19)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(C166)=Sof(H16M)=Sof(H16N)=Sof(H16O)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(2)
 Sof(C149)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C151)=Sof(H15P)=Sof(H15Q)=
 Sof(H15R)=Sof(C153)=Sof(H15S)=Sof(H15T)=Sof(H15U)=1-FVAR(3)
 Sof(C150)=Sof(H15G)=Sof(H15H)=Sof(H15I)=Sof(C152)=Sof(H15J)=Sof(H15K)=
 Sof(H15L)=Sof(C154)=Sof(H15M)=Sof(H15N)=Sof(H15O)=FVAR(3)
 Sof(Ag1J)=1-FVAR(4)
 Sof(Ag1I)=FVAR(4)
 Sof(Ag1L)=1-FVAR(5)
 Sof(Ag1K)=FVAR(5)
 Sof(Ag55)=1-FVAR(6)
 Sof(Ag17)=FVAR(6)
 Sof(Mo5A)=1-FVAR(7)
 Sof(Mo5)=FVAR(7)
5.a Riding coordinates:
 C0A0(H0AA,H0AB,H0AC), C0A3(H0AD,H0AE,H0AF), C0A9(H0AG,H0AH,H0AI), C0AD(H0AK,
 H0AL,H0AM), C168(H16A,H16B,H16C), C0AM(H0AN,H0AO,H0AP), C0AQ(H0AQ,H0AR,H0AS),
 C0AY(H0AT,H0AU,H0AV), C0AZ(H0AX,H0AY,H), C0B9(H0BA,H0BB,H0BC), C0BK(H0BE,H0BG,
 H0BH), C0BR(H0BJ,H0BK,H0BL), C0BU(H0BM,H0BN,H0BO), C0C2(H0CA,H0CB,H0CC),
 C164(H16D,H16E,H16F), C05G(H05A,H05B,H05C), C25(H25A,H25B,H25C), C06X(H06A,
 H06B,H06C), C77(H77A,H77B,H77C), C07L(H07B,H07C,H07E), C94(H94A,H94B,H94C),
 C08J(H08A,H08B,H08C), C32(H32A,H32B,H32C), C26(H26A,H26B,H26C), C09K(H09B,H09C,
 H09D), C09O(H09E,H09F,H09G), C09P(H09H,H09I,H09J), C190(H19A,H19B,H19C),
 C16(H16G,H16H,H16I), C17(H17A,H17B,H17C), C85(H85A,H85B,H85C), C172(H17D,H17E,
 H17F,C173), C172(C22), C172(H22A,H22B,H22C), C24(H24A,H24B,H24C), C27(H27A,
 H27B,H27C), C125(H12A,H12B,H12C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C107(H10A,H10B,
 H10C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C10(H10D,H10E,H10F), C174(H17J,H17K,H17L), C57(H57A,H57B,H57C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,
 H65B,H65C), C68(H68A,H68B,H68C), C070(H07H,H07I,H07J), C74(H74A,H74B,H74C),
 C176(H17M,H17N,H17O), C76(H76A,H76B,H76C), C159(H15A,H15B,H15C), C82(H82A,H82B,
 H82C), C131(H13A,H13B,H13C), C84(H84A,H84B,H84C), C177(H17P,H17Q,H17R),
 C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C91(H91A,H91B,
 H91C), C62(H62A,H62B,H62C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C98(H98A,
 H98B,H98C), C100(H10G,H10H,H10I), C101(H10J,H10K,H10L), C102(H10M,H10N,H10O),
 C105(H10P,H10Q,H10R), C106(H10S,H10T,H10U), C181(H18A,H18B,H18C), C110(H11A,
 H11B,H11C), C114(H11D,H11E,H11F), C115(H11G,H11H,H11I), C116(H11J,H11K,H11L),
 C117(H11M,H11N,H11O), C119(H11P,H11Q,H11R), C123(H12D,H12E,H12F), C124(H12G,
 H12H,H12I), C188(H18D,H18E,H18F), C83(H83A,H83B,H83C), C127(H12J,H12K,H12L),
 C128(H12M,H12N,H12O), C129(H12P,H12Q,H12R), C11(H11S,H11T,H11U), C9(H9A,H9B,
 H9C), C179(H17S,H17T,H17U), C167(H16J,H16K,H16L), C136(H13D,H13E,H13F),
 C137(H13G,H13H,H13I), C138(H13J,H13K,H13L), C183(H18G,H18H,H18I), C157(H15D,
 H15E,H15F), C166(H16M,H16N,H16O), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C150(H15G,H15H,H15I), C152(H15J,H15K,H15L), C154(H15M,H15N,H15O), C187(H18J,
 H18K,H18L), C169(H16P,H16Q,H16R), C19(H19D,H19E,H19F), C149(H14A,H14B,H14C),
 C151(H15P,H15Q,H15R), C153(H15S,H15T,H15U)
5.b Ternary CH refined with riding coordinates:
 C0A7(H0A7), C0BC(H0BD), C0BF(H0BF), C0BI(H0BI), C0BS(H0BS), C0BV(H0BV),
 C130(H130), C53(H53), C07A(H07A), C07F(H07F), C08O(H08O), C122(H122),
 C09R(H09R), C43(H43), C063(H063), C068(H068), C78(H78), C182(H182)
5.c Aromatic/amide H refined with riding coordinates:
 C0AC(H0AJ), C0AW(H0AW), C178(H178), C161(H161), C28(H28), C04G(H04G),
 C04L(H04L), C04S(H04S), C05F(H05F), C05H(H05H), C05P(H05P), C05W(H05W),
 C06K(H06K), C06N(H06N), C06T(H06T), C07D(H07D), C07G(H07G), C07T(H07T),
 C07V(H07V), C07X(H07X), C145(H145), C08R(H08R), C08V(H08V), C09A(H09A),
 C170(H170), C09L(H09L), C134(H134), C46(H46), C50(H50), C1(H1), C6(H6),
 C64(H64), C13(H13), C72(H72), C73(H73), C79(H79), C171(H171), C103(H103),
 C109(H109), C111(H111), C112(H112), C113(H113), C133(H133), C140(H140),
 C142(H142), C146(H146), C147(H147), C160(H160)
5.d Idealised Me refined as rotating group:
 C172(H17G,H17H,H17I)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              65506
_shelx_hkl_checksum              1181
_shelx_fab_checksum              87664
_olex2_submission_special_instructions 'No special instructions were received'