A bioinspired polyoxo-titanium cluster for efficient photocatalytic CO<sub>2</sub> reduction assisted by hydrogen bonding.
Zhang, Shiming; Zhao, Guoxiang; Yan, Yayu; Li, Qiao-Hong; Zhang, Hai-Xia; Wu, Xin; Zhang, Jian; Materials horizons 13 (2026) 1313–1319; doi:10.1039/d5mh01657f

data_1576215
_publ_section_title
;
 A bioinspired polyoxo-titanium cluster for efficient photocatalytic
 CO<sub>2</sub> reduction assisted by hydrogen bonding.
;
_journal_issue                   3
_journal_name_full               'Materials horizons'
_journal_page_first              1313
_journal_page_last               1319
_journal_paper_doi               10.1039/d5mh01657f
_journal_volume                  13
_journal_year                    2026
_chemical_formula_moiety         'C76 H119 Co2 N3 O32 P6 Ti6'
_chemical_formula_sum            'C76 H117 Co2 N3 O32 P6 Ti6'
_chemical_formula_weight         2175.80
_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             2025-06-29
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-06-29 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                82.8490(10)
_cell_angle_beta                 70.8910(10)
_cell_angle_gamma                61.1800(10)
_cell_formula_units_Z            5
_cell_length_a                   23.40800(10)
_cell_length_b                   23.7025(2)
_cell_length_c                   26.6242(2)
_cell_measurement_reflns_used    63914
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      54.8660
_cell_measurement_theta_min      2.1000
_cell_volume                     12219.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -97.00 -62.00   0.50    0.50    --  -67.61 125.00 120.00   70
  2  \w   -115.00 -24.00   0.50    0.50    --  -67.61 131.00  64.00  182
  3  \w   -111.00 -65.00   0.50    0.50    --  -67.61 138.00-120.00   92
  4  \w   -110.00 -74.00   0.50    0.50    --  -67.61 125.00-180.00   72
  5  \w    -57.00 -31.00   0.50    0.50    --  -67.61 125.00-180.00   52
  6  \w    -14.00  72.00   0.50    0.25    --   -1.09  57.00-120.00  172
  7  \w    -95.00   7.00   0.50    0.50    --  -67.61  77.00  60.00  204
  8  \w    -58.00 -21.00   0.50    0.50    --  -67.61 125.00 120.00   74
  9  \w   -128.00 -45.00   0.50    0.50    --  -67.61 -57.00-150.00  166
 10  \w    -26.00  19.00   0.50    0.25    --   -1.09 -38.00  90.00   90
 11  \w    -78.00 -35.00   0.50    0.25    --   -1.09 -38.00  90.00   86
 12  \w   -130.00-105.00   0.50    0.50    --  -67.61-138.00 178.00   50
 13  \w   -138.00 -79.00   0.50    0.50    --  -67.61-125.00  60.00  118
 14  \w   -133.00-107.00   0.50    0.50    --  -67.61-125.00  30.00   52
 15  \w   -132.00-107.00   0.50    0.50    --  -67.61-131.00  -6.00   50
 16  \w   -141.00 -88.00   0.50    0.50    --  -67.61 -99.00-150.00  106
 17  \w     -2.00  23.00   0.50    0.25    --   -1.09 -99.00  90.00   50
 18  \w     50.00  76.00   0.50    0.50    --   65.42-138.00 178.00   52
 19  \w     26.00  91.00   0.50    0.50    --   65.42-131.00  -6.00  130
 20  \w     -9.00  87.00   0.50    0.50    --   65.42 -57.00 150.00  192
 21  \w     67.00 139.00   0.50    0.50    --   65.42  57.00  90.00  144
 22  \w     43.00 139.00   0.50    0.50    --   65.42  57.00  60.00  192
 23  \w     59.00  93.00   0.50    0.50    --   65.42  57.00  30.00   68
 24  \w     80.00 136.00   0.50    0.50    --   65.42 125.00  90.00  112
 25  \w     86.00 112.00   0.50    0.50    --   65.42 131.00  64.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0221905000
_diffrn_orient_matrix_UB_12      0.0314396000
_diffrn_orient_matrix_UB_13      0.0465028000
_diffrn_orient_matrix_UB_21      -0.0003642000
_diffrn_orient_matrix_UB_22      -0.0520399000
_diffrn_orient_matrix_UB_23      0.0259666000
_diffrn_orient_matrix_UB_31      0.0649379000
_diffrn_orient_matrix_UB_32      -0.0216532000
_diffrn_orient_matrix_UB_33      -0.0012794000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            142575
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        52.932
_diffrn_reflns_theta_max         52.932
_diffrn_reflns_theta_min         2.088
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    5.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             5630
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3365
_refine_ls_number_reflns         42958
_refine_ls_number_restraints     2877
_refine_ls_restrained_S_all      6.029
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0758P)^2^+35.3941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34710
_reflns_number_total             42958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh01657f2.cif
_cod_data_source_block           NH2-BQTiCo
_cod_depositor_comments
'Adding full bibliography for 1576215--1576217.cif.'
_cod_original_cell_volume        12219.14(19)
_cod_database_code               1576215
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N P Ti Co'
_shelx_estimated_absorpt_t_max   0.607
_shelx_estimated_absorpt_t_min   0.287
_olex2_refinement_description
;
1. Restrained distances
 C1J-C1I = C97-C17A = C21A-C97 = C27-C201 = C27-C45A
 1.54 with sigma of 0.02
 C89A-C198 = C69A-C13A = C13A-C199 = C198-C1E
 1.54 with sigma of 0.02
 C91A-C81A = C81A-C79A = C23A-C202 = C202-C1H
 1.54 with sigma of 0.02
 C198-O2 = C13A-O55
 1.25 with sigma of 0.02
 O39A-C81A = C202-O79
 1.25 with sigma of 0.02
 C81-C91
 1.54 with sigma of 0.02
 C81-C79
 1.54 with sigma of 0.02
 C1C-C193
 1.54 with sigma of 0.02
 C1C-C19A = C179-C125 = C125-C19_$1 = C1F-C200 = C77A-C200
 1.54 with sigma of 0.02
 C200-O75 = C1J-O56
 1.25 with sigma of 0.02
 C69A-C199
 2.4 with sigma of 0.02
 C196-C128
 1.54 with sigma of 0.02
 C83-C165
 1.54 with sigma of 0.02
 C165-C83
 1.54 with sigma of 0.02
 C1C-C193 \\sim C179-C125 \\sim C1C-C19A \\sim C19_$1-C125
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C69A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 1*[Sof(H34)+Sof(N5A)+Sof(H5AA)+Sof(H5AB)]+1*[Sof(H6)+Sof(N5B)+Sof(H5BA)+
 Sof(H5BB)]+1*[Sof(H52)+Sof(N5)+Sof(H5D)+Sof(H5E)]=1 with esd of 0
 1*[Sof(H28)+Sof(N3A)+Sof(H3AA)+Sof(H3AB)]+1*[Sof(H20)+Sof(N3B)+Sof(H3BA)+
 Sof(H3BB)]+1*[Sof(H14)+Sof(N3)+Sof(H3A)+Sof(H3B)]=1 with esd of 0
 Sof(C187)=Sof(H18M)=Sof(H18N)=Sof(H18O)=Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(C190)=Sof(H190)=Sof(C189)=Sof(H18J)=Sof(H18K)=Sof(H18L)=Sof(C191)=
 Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(H14A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C192)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(H146)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C177)=Sof(H17G)=
 Sof(H17H)=Sof(H17I)=FVAR(2)
 Sof(C19A)=Sof(H19Y)=Sof(H)=Sof(HA)=Sof(C193)=Sof(H19Z)=Sof(HB)=Sof(HC)=
 Sof(C1C)=Sof(H1C)=1-FVAR(3)
 Sof(C125)=Sof(H125)=Sof(C19)=Sof(H19V)=Sof(H19W)=Sof(H19X)=Sof(C179)=
 Sof(H17S)=Sof(H17T)=Sof(H17U)=FVAR(3)
 Sof(H34)=1-FVAR(4)
 Sof(N5A)=Sof(H5AA)=Sof(H5AB)=FVAR(4)
 Sof(H6)=1-FVAR(5)
 Sof(N5B)=Sof(H5BA)=Sof(H5BB)=FVAR(5)
 Sof(H52)=1-FVAR(6)
 Sof(N5)=Sof(H5D)=Sof(H5E)=FVAR(6)
 Sof(H28)=1-FVAR(7)
 Sof(N3A)=Sof(H3AA)=Sof(H3AB)=FVAR(7)
 Sof(H14)=1-FVAR(8)
 Sof(N3)=Sof(H3A)=Sof(H3B)=FVAR(8)
 Sof(H20)=1-FVAR(9)
 Sof(N3B)=Sof(H3BA)=Sof(H3BB)=FVAR(9)
 Sof(C81A)=Sof(H81A)=Sof(C91A)=Sof(H91D)=Sof(H91E)=Sof(H91F)=Sof(C79A)=
 Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(O39A)=1-FVAR(10)
 Sof(O39)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81)=Sof(C91)=
 Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(10)
 Sof(H10A)=Sof(C194)=Sof(H19G)=Sof(H19H)=Sof(H19I)=Sof(C35A)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=1-FVAR(11)
 Sof(H108)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C153)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=FVAR(11)
 Sof(H13A)=Sof(C195)=Sof(H19J)=Sof(H19K)=Sof(H19L)=Sof(C1D)=Sof(H1DA)=
 Sof(H1DB)=Sof(H1DC)=1-FVAR(12)
 Sof(H134)=Sof(C157)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C151)=Sof(H15G)=
 Sof(H15H)=Sof(H15I)=FVAR(12)
 Sof(H12D)=Sof(C196)=Sof(H19M)=Sof(H19N)=Sof(H19O)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=1-FVAR(13)
 Sof(H128)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C171)=Sof(H17M)=
 Sof(H17N)=Sof(H17O)=FVAR(13)
 Sof(C197)=Sof(H19P)=Sof(H19Q)=Sof(H19R)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C93A)=Sof(H93A)=1-FVAR(14)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C149)=Sof(H14H)=Sof(H14I)=
 Sof(H14J)=Sof(C93)=Sof(H93)=FVAR(14)
 Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=Sof(C198)=Sof(H198)=Sof(C1E)=
 Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=1-FVAR(15)
 Sof(C135)=Sof(H135)=Sof(C143)=Sof(H14B)=Sof(H14C)=Sof(H14D)=Sof(C89)=
 Sof(H89A)=Sof(H89B)=Sof(H89C)=FVAR(15)
 Sof(C199)=Sof(H19S)=Sof(H19T)=Sof(H19U)=Sof(C69A)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=Sof(C13A)=Sof(H13E)=1-FVAR(16)
 Sof(C13)=Sof(H13)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C167)=Sof(H16P)=
 Sof(H16Q)=Sof(H16R)=FVAR(16)
 Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C200)=Sof(H200)=Sof(C1F)=
 Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1-FVAR(17)
 Sof(C127)=Sof(H127)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C155)=
 Sof(H15J)=Sof(H15K)=Sof(H15L)=FVAR(17)
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C202)=Sof(H202)=Sof(C1H)=
 Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=1-FVAR(18)
 Sof(C183)=Sof(H183)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C185)=
 Sof(H18G)=Sof(H18H)=Sof(H18I)=FVAR(18)
 Sof(C80A)=Sof(H80A)=Sof(C82A)=Sof(H82A)=Sof(C84A)=Sof(H84A)=Sof(C86A)=
 Sof(H86A)=Sof(C76A)=Sof(C78A)=Sof(H78A)=1-FVAR(19)
 Sof(C76)=Sof(C78)=Sof(H78)=Sof(C80)=Sof(H80)=Sof(C82)=Sof(H82)=Sof(C84)=
 Sof(H84)=Sof(C86)=Sof(H86)=FVAR(19)
 Sof(C203)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=
 Sof(H1IC)=Sof(C1J)=Sof(H1J)=1-FVAR(20)
 Sof(C117)=Sof(H117)=Sof(C173)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C181)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=FVAR(20)
 Sof(H97A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C17A)=Sof(H17J)=
 Sof(H17K)=Sof(H17L)=1-FVAR(21)
 Sof(H97)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=FVAR(21)
 Sof(H27A)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C201)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=1-FVAR(22)
 Sof(H27)=Sof(C175)=Sof(H17P)=Sof(H17Q)=Sof(H17R)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=FVAR(22)
 Fixed Sof: H46(0.7) H74(0.8) N7(0.3) H7A(0.3) H7B(0.3) N7A(0.2) H7AA(0.2)
 H7AB(0.2)
4.a Riding coordinates:
 C135(H135), C198(H198)
4.b Ternary CH refined with riding coordinates:
 C70(H70), C72(H72), C108(H108), C108(H10A), C128(H128), C128(H12D),
 C146(H146), C146(H14A), C150(H150), C152(H152), C186(H186), C3(H3), C97(H97),
 C97(H97A), C103(H103), C13(H13), C107(H107), C27(H27), C27(H27A), C109(H109),
 C115(H115), C117(H117), C61(H61), C125(H125), C127(H127), C139(H139), C75(H75),
  C159(H159), C81(H81), C83(H83), C183(H183), C93(H93), C190(H190), C1A(H1A),
 C134(H134), C134(H13A), C1C(H1C), C81A(H81A), C93A(H93A), C13A(H13E),
 C200(H200), C202(H202), C1J(H1J)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C10(H10), C14(H14), C16(H16), C20(H20), C22(H22),
 C28(H28), C30(H30), C34(H34), C36(H36), C40(H40), C42(H42), C44(H44), C46(H46),
  C48(H48), C52(H52), C54(H54), C62(H62), C66(H66), C68(H68), C74(H74),
 C78(H78), C80(H80), C82(H82), C84(H84), C86(H86), C90(H90), C92(H92), C94(H94),
  C96(H96), C100(H100), C104(H104), C110(H110), C112(H112), C114(H114),
 C116(H116), C118(H118), C120(H120), C122(H122), C124(H124), C126(H126),
 C130(H130), C132(H132), C136(H136), C138(H138), C140(H140), C142(H142),
 C144(H144), C148(H148), C154(H154), C156(H156), C158(H158), C160(H160),
 C164(H164), C168(H168), C170(H170), C172(H172), C174(H174), C176(H176),
 C178(H178), C182(H182), C184(H184), C188(H188), C47(H47), C95(H95), C101(H101),
  C51(H51), C105(H105), C53(H53), C55(H55), C111(H111), C7(H7), C113(H113),
 C57(H57), C59(H59), C119(H119), C15(H15), C31(H31), C2(H2), C131(H131),
 C67(H67), C37(H37), C41(H41), C80A(H80A), C82A(H82A), C84A(H84A), C86A(H86A),
 C78A(H78A)
4.d Fitted hexagon refined as free rotating group:
 C76(C78,C80,C82,C84,C86), C80A(C82A,C84A,C86A,C76A,C78A)
4.e X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N7(H7A,H7B), N5(H5D,H5E), N5A(H5AA,H5AB), N5B(H5BA,H5BB),
 N3A(H3AA,H3AB), N3B(H3BA,H3BB), N7A(H7AA,H7AB)
4.f Idealised Me refined as rotating group:
 C102(H10B,H10C,H10D), C106(H10E,H10F,H10G), C162(H16D,H16E,H16F), C166(H16G,
 H16H,H16I), C180(H18A,H18B,H18C), C49(H49A,H49B,H49C), C99(H99A,H99B,H99C),
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C121(H12E,H12F,H12G), C123(H12H,H12I,
 H12J), C63(H63A,H63B,H63C), C129(H12A,H12B,H12C), C65(H65A,H65B,H65C),
 C33(H33A,H33B,H33C), C133(H13F,H13G,H13H), C17(H17A,H17B,H17C), C137(H13B,H13C,
 H13D), C69(H69A,H69B,H69C), C35(H35A,H35B,H35C), C141(H14K,H14L,H14M),
 C71(H71A,H71B,H71C), C143(H14B,H14C,H14D), C9(H9A,H9B,H9C), C145(H14N,H14O,
 H14P), C73(H73A,H73B,H73C), C147(H14E,H14F,H14G), C149(H14H,H14I,H14J),
 C19(H19V,H19W,H19X), C153(H15A,H15B,H15C), C77(H77A,H77B,H77C), C155(H15J,H15K,
 H15L), C39(H39A,H39B,H39C), C79(H79A,H79B,H79C), C5(H5A,H5B,H5C), C161(H16A,
 H16B,H16C), C163(H16J,H16K,H16L), C165(H16M,H16N,H16O), C167(H16P,H16Q,H16R),
 C21(H21A,H21B,H21C), C169(H16S,H16T,H16U), C85(H85A,H85B,H85C), C171(H17M,H17N,
 H17O), C43(H43A,H43B,H43C), C173(H17D,H17E,H17F), C87(H87A,H87B,H87C),
 C175(H17P,H17Q,H17R), C11(H11A,H11B,H11C), C177(H17G,H17H,H17I), C89(H89A,H89B,
 H89C), C179(H17S,H17T,H17U), C45(H45A,H45B,H45C), C181(H18D,H18E,H18F),
 C91(H91A,H91B,H91C), C23(H23A,H23B,H23C), C185(H18G,H18H,H18I), C189(H18J,H18K,
 H18L), C191(H19A,H19B,H19C), C187(H18M,H18N,H18O), C1B(H1BA,H1BB,H1BC),
 C157(H15D,H15E,H15F), C151(H15G,H15H,H15I), C43A(H43D,H43E,H43F), C192(H19D,
 H19E,H19F), C19A(H19Y,H,HA), C193(H19Z,HB,HC), C91A(H91D,H91E,H91F), C79A(H79D,
 H79E,H79F), C194(H19G,H19H,H19I), C35A(H35D,H35E,H35F), C195(H19J,H19K,H19L),
 C1D(H1DA,H1DB,H1DC), C196(H19M,H19N,H19O), C33A(H33D,H33E,H33F), C197(H19P,
 H19Q,H19R), C29A(H29D,H29E,H29F), C89A(H89D,H89E,H89F), C1E(H1EA,H1EB,H1EC),
 C199(H19S,H19T,H19U), C69A(H69D,H69E,H69F), C77A(H77D,H77E,H77F), C1F(H1FA,
 H1FB,H1FC), C23A(H23D,H23E,H23F), C1H(H1HA,H1HB,H1HC), C203(H20A,H20B,H20C),
 C1I(H1IA,H1IB,H1IC), C21A(H21D,H21E,H21F), C17A(H17J,H17K,H17L), C45A(H45D,
 H45E,H45F), C201(H20D,H20E,H20F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              17642
_shelx_fab_checksum              95329
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.776
_oxdiff_exptl_absorpt_empirical_full_min 0.756