Atomic-level engineering of single Ag1+ site distribution on titanium–oxo cluster surfaces to boost CO2 electroreduction
Meng, Ru-Xin; Zhao, Lan-Cheng; Luo, Li-Pan; Tian, Yi-Qi; Shao, Yong-Liang; Tang, Qing; Wang, Likai; Yan, Jun; Liu, Chao; Chemical Science 16 (2025) 6845–6852; doi:10.1039/D4SC07186G

data_1573746
_publ_section_title
;
 Atomic-level engineering of single Ag1+ site distribution on
 titanium--oxo cluster surfaces to boost CO2 electroreduction
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              6845
_journal_page_last               6852
_journal_paper_doi               10.1039/D4SC07186G
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C240 H270 Ag4 O42 S24 Ti12, 2(C4 H5 Ag0.253 N2), 8.817(C2 H3 N), 0.389(O2), 0.4[CH3CN], 0.4[CH3CN], 0[CH3CN]'
_chemical_formula_sum            'C265.64 H306.46 Ag4.51 N12.82 O42.76 S24 Ti12'
_chemical_formula_weight         6193.24
_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             2024-06-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-05 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.730(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.329(3)
_cell_length_b                   34.611(5)
_cell_length_c                   23.413(5)
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      51.19
_cell_measurement_theta_min      2.88
_cell_volume                     15437(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0731
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            122219
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        51.324
_diffrn_reflns_theta_max         51.324
_diffrn_reflns_theta_min         2.312
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.560
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1699 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.8180.
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    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.260
_refine_diff_density_min         -1.766
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2031
_refine_ls_number_reflns         25338
_refine_ls_number_restraints     1033
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0724
_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^)+(0.1203P)^2^+28.6617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17207
_reflns_number_total             25338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07186g2.cif
_cod_data_source_block           Ti12Ag4
_cod_depositor_comments
'Adding full bibliography for 1573744--1573747.cif.'
_cod_original_cell_volume        15437(4)
_cod_database_code               1573746
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H)
  groups
2. Restrained distances
 C54-C52
 2.2 with sigma of 0.01
 C47-C48
 2.4 with sigma of 0.01
 C30-C29 \\sim C30-C23
 with sigma of 0.02
 C30-C24 \\sim C30-C26
 with sigma of 0.02
 C30-C14 \\sim C30-C27
 with sigma of 0.02
 C22-C84 \\sim C22-C19
 with sigma of 0.02
 C22-C15 \\sim C22-C21
 with sigma of 0.02
 C22-C12 \\sim C22-C20
 with sigma of 0.02
 C43-C38 \\sim C43-C41
 with sigma of 0.02
 C43-C42 \\sim C43-C39
 with sigma of 0.02
 C43-C40 \\sim C43-C83
 with sigma of 0.02
 C49-C44 \\sim C49-C46
 with sigma of 0.02
 C49-C16 \\sim C49-C48
 with sigma of 0.02
 C49-C82 \\sim C49-C47
 with sigma of 0.02
 C53-C55 \\sim C50-C55
 with sigma of 0.02
 C55-C11 \\sim C55-C54
 with sigma of 0.02
 C55-C51 \\sim C55-C52
 with sigma of 0.02
 C62-C56 \\sim C62-C57
 with sigma of 0.02
 C62-C58 \\sim C62-C59
 with sigma of 0.02
 C62-C60 \\sim C62-C61
 with sigma of 0.02
 C63-C68 \\sim C66-C68
 with sigma of 0.02
 C67-C68 \\sim C13-C68
 with sigma of 0.02
 C68-C64 \\sim C68-C65
 with sigma of 0.02
 C71-C81 \\sim C72-C81
 with sigma of 0.02
 C73-C18 \\sim C74-C45
 with sigma of 0.02
 C81-C73 \\sim C81-C74
 with sigma of 0.04
 C81-C18 \\sim C81-C45
 with sigma of 0.04
 C25-C75 \\sim C25-C28
 with sigma of 0.02
 C75-N1 \\sim C28-N76
 with sigma of 0.02
 C25-N1 \\sim C25-N76
 with sigma of 0.04
 S12-C89 \\sim S12-C5
 with sigma of 0.02
 C17-C92 \\sim C3-C4
 with sigma of 0.02
 S9-C92 \\sim S9-C4
 with sigma of 0.04
 C6-C89 \\sim C6-C5
 with sigma of 0.04
 C6-C92 \\sim C6-C4
 with sigma of 0.04
 C89-C17 \\sim C5-C3
 with sigma of 0.04
 C03I-C33 \\sim C03I-C32
 with sigma of 0.02
 C90-C33 \\sim C95-C32
 with sigma of 0.02
 C33-C97 \\sim C32-C94
 with sigma of 0.02
 C33-C96 \\sim C32-C37
 with sigma of 0.02
 C03I-C90 \\sim C03I-C95
 with sigma of 0.04
 C03I-C97 \\sim C03I-C94
 with sigma of 0.04
 C03I-C96 \\sim C03I-C37
 with sigma of 0.04
 C90-C97 \\sim C95-C94
 with sigma of 0.04
 C90-C96 \\sim C95-C37
 with sigma of 0.04
 C97-C96 \\sim C94-C37
 with sigma of 0.04
 C86-C36 \\sim C86-C99
 with sigma of 0.02
 C36-N6 \\sim C99-N98
 with sigma of 0.02
 C86-N6 \\sim C86-N98
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C22 \\sim C12 \\sim C15 \\sim C84 \\sim C19 \\sim C20 \\sim C21: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
N4 \\sim C100 \\sim C101: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C77 \\sim C78 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C35 \\sim C85 \\sim C76 \\sim C98: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N7 \\sim C69 \\sim C70: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 2A
N3 \\sim C34 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C90 \\sim C33 \\sim C96 \\sim C97 \\sim C32 \\sim C37 \\sim C94 \\sim C95:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C86 \\sim N6 \\sim C36 \\sim N98 \\sim C99: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C35 \\sim C85 \\sim C76 \\sim C98 \\sim C10 \\sim C7 \\sim C8 \\sim C9: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C17 \\sim C87 \\sim C88 \\sim C89 \\sim C92 \\sim C6 \\sim C3 \\sim C4 \\sim
C5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C25 \\sim N1 \\sim C75 \\sim N76 \\sim C28: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C30 \\sim C14 \\sim C24 \\sim C29 \\sim C23 \\sim C26 \\sim C27: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C90 \\sim C33 \\sim C96 \\sim C97: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C43 \\sim C38 \\sim C40 \\sim C42 \\sim C39 \\sim C41 \\sim C83: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C49 \\sim C16 \\sim C44 \\sim C82 \\sim C46 \\sim C47 \\sim C48: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C55 \\sim C11 \\sim C51 \\sim C53 \\sim C50 \\sim C52 \\sim C54: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C62 \\sim C56 \\sim C58 \\sim C60 \\sim C57 \\sim C59 \\sim C61: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C68 \\sim C63 \\sim C64 \\sim C67 \\sim C13 \\sim C65 \\sim C66: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C81 \\sim C18 \\sim C71 \\sim C73 \\sim C45 \\sim C72 \\sim C74: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C51) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C89) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C88)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C65) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=1-FVAR(1)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(2)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(2)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(3)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(3)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(4)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(4)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(5)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(5)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=1-FVAR(6)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-FVAR(7)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(7)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(8)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(8)
 Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(N76)=Sof(C28)=1-FVAR(9)
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(N1)=Sof(C75)=FVAR(9)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(N7)=Sof(C69)=Sof(C70)=
 Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=
 Sof(C5)=1-FVAR(10)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=
 Sof(C17)=Sof(C76)=Sof(C87)=Sof(C88)=Sof(H88)=Sof(C89)=Sof(C92)=Sof(H92)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(10)
 Sof(C32)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C94)=Sof(H94A)=Sof(H94B)=
 Sof(H94C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(11)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C33)=Sof(C96)=Sof(H96A)=Sof(H96B)=
 Sof(H96C)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=FVAR(11)
 Sof(H86D)=Sof(H86E)=Sof(H86F)=Sof(N98)=Sof(C99)=1-FVAR(12)
 Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(N6)=Sof(C36)=FVAR(12)
5.a Riding coordinates:
 C03O(H03A,H03B,H03C), C03R(H03D,H03E,H03F), C03T(H03G,H03H,H03I), C03V(H03J,
 H03K,H03L), C03W(H03M,H03N,H03O), C041(H04A,H04B,H04C), C35(H35A,H35B,H35C),
 C85(H85A,H85B,H85C), C90(H90A,H90B,H90C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,
 H18B,H18C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C51(H51A,H51B,
 H51C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,
 H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C67(H67A,H67B,H67C),
 C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C82(H82A,H82B,H82C), C84(H84A,H84B,
 H84C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C34(H34A,
 H34B), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C37(H37A,H37B,H37C),
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C52(H52A,
 H52B,H52C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C61(H61A,H61B,H61C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C72(H72A,H72B,
 H72C), C74(H74A,H74B,H74C), C83(H83A,H83B,H83C), C94(H94A,H94B,H94C), C95(H95A,
 H95B,H95C), C70(H70A,H70B,H70C), C101(H10D,H10E,H10F), C02P(H02B,H02C,H02D),
 C86(H86A,H86B,H86C), C86(H86D,H86E,H86F), C25(H25A,H25B,H25C), C25(H25D,H25E,
 H25F), C78(H78A,H78B,H78C)
5.b Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01K(H01K), C01P(H01P), C01R(H01R), C01U(H01U), C02A(H02A),
 C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02O(H02O), C02Q(H02Q),
 C02R(H02R), C02Z(H02Z), C023(H023), C025(H025), C026(H026), C028(H028),
 C029(H029), C034(H034), C036(H036), C039(H039), C88(H88), C92(H92), C2(H2),
 C4(H4)
5.c Fitted hexagon refined as free rotating group:
 C6(C1,C2,C3,C4,C5)
5.d Idealised tetrahedral OH refined as rotating group:
 O01X(H01X), O012(H012), O013(H013)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              61096
_shelx_hkl_checksum              20913
_shelx_fab_checksum              69572
_olex2_submission_special_instructions 'No special instructions were received'