Hexadentate poly-Lewis acids based on the bowl-shaped tribenzotriquinacene.
Franke, Maurice; Klingsiek, Maximilian J.; Buth, Julian; Lamm, Jan-Hendrik; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7751–7762; doi:10.1039/d4dt00379a

data_7715249
_publ_section_title
;
 Hexadentate poly-Lewis acids based on the bowl-shaped
 tribenzotriquinacene.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7751
_journal_page_last               7762
_journal_paper_doi               10.1039/d4dt00379a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C127 H268 Al6 Si24, 2.5[C7H8], 0.5[C7H8], 0.5[C7H8], 0.5[C7H8]'
_chemical_formula_sum            'C155 H300 Al6 Si24'
_chemical_formula_weight         2999.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-15
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.4807(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.1993(6)
_cell_length_b                   22.8491(2)
_cell_length_c                   46.9723(7)
_cell_measurement_reflns_used    46039
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1750
_cell_measurement_theta_min      2.7310
_cell_volume                     39663.2(10)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            171495
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         89.647
_diffrn_reflns_theta_min         2.273
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_description       plate
_exptl_crystal_F_000             13152
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1769
_refine_ls_number_reflns         40322
_refine_ls_number_restraints     1514
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+83.5503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33297
_reflns_number_total             40322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00379a2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7715245--7715251.cif.'
_cod_original_cell_volume        39663.2(9)
_cod_database_code               7715249
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.961
_shelx_estimated_absorpt_t_min   0.716
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si27-C135 \\sim Si27-C136 \\sim Si27-C134
 with sigma of 0.02
 Si2B-C40B \\sim Si2B-C38B \\sim Si2B-C39B \\sim Si2A-C39A \\sim Si2A-C38A
\\sim Si2A-C40A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C100 \\sim C47B \\sim C98B \\sim C99 \\sim C93A \\sim C94A \\sim C93B \\sim
C134 \\sim C95A \\sim Si7A \\sim C40B \\sim C94B \\sim C46B \\sim C130 \\sim
C95B \\sim C98 \\sim Si2A \\sim Si17 \\sim Si25 \\sim C40A \\sim Si3A \\sim
Si27 \\sim Si7 \\sim Si3B \\sim Si2B \\sim Si19 \\sim Si20 \\sim Si1B \\sim
Si26 \\sim Si1A \\sim C60A \\sim Si18 \\sim C59A \\sim Si28 \\sim C47A \\sim
C135 \\sim C35B \\sim C129 \\sim C128 \\sim C123 \\sim C36B \\sim C35A \\sim
C58B \\sim C36A \\sim C182 \\sim C37A \\sim C43A \\sim C37B \\sim C39A \\sim
C38B \\sim C42A \\sim C44A \\sim C38A \\sim C44B \\sim C102 \\sim C42B \\sim
C103 \\sim C109 \\sim C104 \\sim C101 \\sim C58A \\sim C46A \\sim C106 \\sim
C108 \\sim C122 \\sim C131 \\sim C132 \\sim C107 \\sim C133 \\sim C124 \\sim
C110 \\sim C136 \\sim C111 \\sim C139 \\sim C45A \\sim C183 \\sim C43B \\sim
C138 \\sim C59B \\sim C137 \\sim C184 \\sim C60B \\sim C45B \\sim C39B \\sim
C135: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(C100) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C182) \\sim Ueq,
Uanis(C98B) \\sim Ueq, Uanis(C58B) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C58A)
\\sim Ueq, Uanis(C93A) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C94A) \\sim Ueq,
Uanis(C43B) \\sim Ueq, Uanis(C93B) \\sim Ueq, Uanis(C44B) \\sim Ueq,
Uanis(C95A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C94B) \\sim Ueq,
Uanis(C131) \\sim Ueq, Uanis(C95B) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(Si2A) \\sim Ueq, Uanis(C39B) \\sim Ueq,
Uanis(Si17) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(Si25) \\sim Ueq,
Uanis(C42B) \\sim Ueq, Uanis(Si3A) \\sim Ueq, Uanis(C59A) \\sim Ueq,
Uanis(Si27) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(Si7) \\sim Ueq, Uanis(C122)
\\sim Ueq, Uanis(Si3B) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(Si2B) \\sim Ueq,
Uanis(C139) \\sim Ueq, Uanis(Si19) \\sim Ueq, Uanis(C137) \\sim Ueq,
Uanis(Si20) \\sim Ueq, Uanis(Si7A) \\sim Ueq, Uanis(Si1B) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(Si26) \\sim Ueq, Uanis(C45B) \\sim Ueq,
Uanis(Si1A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(Si18) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(Si28) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C35B) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C36B) \\sim Ueq,
Uanis(C47B) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C37A) \\sim Ueq,
Uanis(C46B) \\sim Ueq, Uanis(C37B) \\sim Ueq, Uanis(C134) \\sim Ueq,
Uanis(C38B) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C183) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C59B) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C184) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C60B) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C135) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39B) = Uanis(C39A)
Uanis(C58A) = Uanis(C58B)
Uanis(C59A) = Uanis(C59B)
Uanis(C60A) = Uanis(C60B)
Uanis(C135) = Uanis(C108)
4. Rigid body (RIGU) restrains
 C100, C129, C182, C98B, C58B, C99, C58A, C93A, C124, C94A, C43B, C93B, C44B,
 C95A, C47A, C94B, C131, C95B, C138, C98, C111, Si2A, C39B, Si17, C42A, Si25,
 C42B, Si3A, C59A, Si27, C135, Si7, C122, Si3B, C123, Si2B, C139, Si19, C137,
 Si20, Si7A, Si1B, C45A, Si26, C45B, Si1A, C43A, Si18, C39A, Si28, C44A, C35B,
 C40B, C36B, C47B, C35A, C60A, C36A, C46A, C37A, C46B, C37B, C134, C38B, C128,
 C38A, C130, C102, C132, C103, C133, C109, C136, C104, C183, C101, C59B, C106,
 C184, C108, C60B, C107, C110, C40A, C135
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(Si3B)=Sof(H41A)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43B)=
 Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44B)=Sof(H44D)=Sof(H44E)=Sof(H44F)=
 Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46B)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C47B)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(1)
 Sof(Si3A)=Sof(H41)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43A)=
 Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46A)=Sof(H46A)=Sof(H46B)=
 Sof(H46C)=Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
 Sof(C93B)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C94B)=Sof(H94D)=Sof(H94E)=
 Sof(H94F)=Sof(C95B)=Sof(H95D)=Sof(H95E)=Sof(H95F)=1-FVAR(2)
 Sof(C93A)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94A)=Sof(H94A)=Sof(H94B)=
 Sof(H94C)=Sof(C95A)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(2)
 Sof(Si25)=Sof(Si26)=Sof(C98B)=Sof(H98B)=Sof(C128)=Sof(H12V)=Sof(H12W)=
 Sof(H12X)=Sof(C129)=Sof(H12Y)=Sof(HB)=Sof(HC)=Sof(C130)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C131)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C132)=Sof(H13G)=
 Sof(H13H)=Sof(H13I)=Sof(C133)=Sof(H13J)=Sof(H13K)=Sof(H13L)=1-FVAR(3)
 Sof(Si17)=Sof(Si18)=Sof(C98)=Sof(H98)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C101)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C102)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C103)=Sof(H10J)=
 Sof(H10K)=Sof(H10L)=Sof(C104)=Sof(H10M)=Sof(H10N)=Sof(H10O)=FVAR(3)
 Sof(Si27)=Sof(Si28)=Sof(H10P)=Sof(C134)=Sof(H13M)=Sof(H13N)=Sof(H13O)=
 Sof(C135)=Sof(H13P)=Sof(H13Q)=Sof(H13R)=Sof(C136)=Sof(H13S)=Sof(H13T)=
 Sof(H13U)=Sof(C137)=Sof(H13V)=Sof(H13W)=Sof(H13X)=Sof(C138)=Sof(H13Y)=Sof(HD)=
 Sof(HE)=Sof(C139)=Sof(H13Z)=Sof(HF)=Sof(HG)=1-FVAR(4)
 Sof(Si19)=Sof(Si20)=Sof(H105)=Sof(C106)=Sof(H10Q)=Sof(H10R)=Sof(H10S)=
 Sof(C107)=Sof(H10T)=Sof(H10U)=Sof(H10V)=Sof(C108)=Sof(H10W)=Sof(H10X)=
 Sof(H10Y)=Sof(C109)=Sof(H10Z)=Sof(H)=Sof(HA)=Sof(C110)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C111)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(4)
 Sof(C182)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C183)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C184)=Sof(H18G)=Sof(H18H)=Sof(H18I)=1-FVAR(5)
 Sof(C122)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C123)=Sof(H12G)=Sof(H12H)=
 Sof(H12I)=Sof(C124)=Sof(H12J)=Sof(H12K)=Sof(H12L)=FVAR(5)
 Sof(Si1B)=Sof(Si2B)=Sof(H34A)=Sof(C35B)=Sof(H35D)=Sof(H35E)=Sof(H35F)=
 Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37B)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39B)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(6)
 Sof(Si1A)=Sof(Si2A)=Sof(H34)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39A)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(6)
 Sof(Si7A)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C58B)=Sof(H58D)=
 Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(7)
 Sof(Si7)=Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C60A)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(7)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C34(H34), C34(H34A), C41(H41), C41(H41A), C50(H50), C57(H57),
 C66(H66), C73(H73), C82(H82), C89(H89), C98(H98), C98B(H98B), C105(H105),
 C105(H10P), C114(H114), C121(H121)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B)
6.c Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C35A(H35A,H35B,
 H35C), C35B(H35D,H35E,H35F), C36A(H36A,H36B,H36C), C36B(H36D,H36E,H36F),
 C37A(H37A,H37B,H37C), C37B(H37D,H37E,H37F), C38A(H38A,H38B,H38C), C38B(H38D,
 H38E,H38F), C39A(H39A,H39B,H39C), C39B(H39D,H39E,H39F), C40A(H40A,H40B,H40C),
 C40B(H40D,H40E,H40F), C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F), C43A(H43A,
 H43B,H43C), C43B(H43D,H43E,H43F), C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F),
 C45A(H45A,H45B,H45C), C45B(H45D,H45E,H45F), C46A(H46A,H46B,H46C), C46B(H46D,
 H46E,H46F), C47A(H47A,H47B,H47C), C47B(H47D,H47E,H47F), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C58A(H58A,H58B,H58C), C60A(H60A,H60B,H60C),
 C59A(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C), C79(H79A,H79B,H79C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,
 H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93A(H93A,H93B,
 H93C), C93B(H93D,H93E,H93F), C94A(H94A,H94B,H94C), C94B(H94D,H94E,H94F),
 C95A(H95A,H95B,H95C), C95B(H95D,H95E,H95F), C99(H99A,H99B,H99C), C100(H10A,
 H10B,H10C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C103(H10J,H10K,H10L),
 C104(H10M,H10N,H10O), C106(H10Q,H10R,H10S), C107(H10T,H10U,H10V), C108(H10W,
 H10X,H10Y), C109(H10Z,H,HA), 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), C120(H12A,H12B,H12C), C122(H12D,H12E,H12F),
 C123(H12G,H12H,H12I), C124(H12J,H12K,H12L), C125(H12M,H12N,H12O), C126(H12P,
 H12Q,H12R), C127(H12S,H12T,H12U), C128(H12V,H12W,H12X), C129(H12Y,HB,HC),
 C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I), C133(H13J,
 H13K,H13L), C134(H13M,H13N,H13O), C135(H13P,H13Q,H13R), C136(H13S,H13T,H13U),
 C137(H13V,H13W,H13X), C138(H13Y,HD,HE), C139(H13Z,HF,HG), C182(H18A,H18B,H18C),
  C183(H18D,H18E,H18F), C184(H18G,H18H,H18I), C60B(H60D,H60E,H60F), C58B(H58D,
 H58E,H58F), C59B(H59D,H59E,H59F)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C14(H14), C18(H18), C21(H21), C32(H32), C33(H33),
 C48(H48), C49(H49), C64(H64), C65(H65), C80(H80), C81(H81), C96(H96), C97(H97),
  C112(H112), C113(H113)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              28603
_shelx_fab_checksum              35695
_olex2_date_sample_data_collection 2022-11-21
_olex2_submission_special_instructions 'No special instructions were received'