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_7715251
_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         'C151 H322 Al6 P6 Si27, 5[C6H6]'
_chemical_formula_sum            'C181 H352 Al6 P6 Si27'
_chemical_formula_weight         3634.73
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-27
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                95.7620(10)
_cell_angle_beta                 106.883(2)
_cell_angle_gamma                118.836(2)
_cell_formula_units_Z            2
_cell_length_a                   25.0396(4)
_cell_length_b                   25.2861(5)
_cell_length_c                   28.1063(5)
_cell_measurement_reflns_used    105809
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      28.5940
_cell_measurement_theta_min      3.5120
_cell_volume                     14290.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    -62.00   4.00   1.00   35.00    --  -16.85 113.00  13.00   66
  2  \w     10.00  62.00   1.00   35.00    --   17.48-113.00 -78.00   52
  3  \w    -48.00 -21.00   1.00   35.00    --  -16.85  77.00-180.00   27
  4  \w    -91.00 -61.00   1.00   35.00    --  -16.85 153.00  73.52   30
  5  \w    -42.00  15.00   1.00   35.00    --  -16.85 -77.00 -60.00   57
  6  \w      2.00  42.00   1.00   35.00    --  -16.85  77.00-180.00   40
  7  \w    -30.00  52.00   1.00   35.00    --  -16.85  38.00   0.00   82
  8  \w    -90.00 -64.00   1.00   35.00    --  -16.85 152.00 -68.76   26
  9  \w    -51.00 -20.00   1.00   35.00    --  -16.85 152.00 -68.76   31
 10  \w     -9.00  76.00   1.00   35.00    --   17.48  57.00-120.00   85
 11  \w     24.00  89.00   1.00   35.00    --   17.48  38.00 -60.00   65
 12  \w      0.00  83.00   1.00   35.00    --   17.48  19.00-180.00   83
 13  \w    -50.00  40.00   1.00   35.00    --   17.48 -38.00 120.00   90
 14  \w     -9.00  88.00   1.00   35.00    --   17.48  57.00  90.00   97
 15  \w    -53.00 -28.00   1.00   35.00    --  -16.54 113.00  13.00   25
 16  \w     47.00  72.00   1.00   35.00    --   17.16 178.00 -90.00   25
 17  \w    -89.00   6.00   1.00   35.00    --  -16.54 -38.00-120.00   95
 18  \w    -83.00 -15.00   1.00   35.00    --  -16.54 143.00  36.97   68
 19  \w    -91.00 -20.00   1.00   35.00    --  -16.54 153.00  13.12   71
 20  \w    -89.00 -20.00   1.00   35.00    --  -16.54 152.00 -24.04   69
 21  \w    -39.00  56.00   1.00   35.00    --  -16.54  38.00 120.00   95
 22  \w    -91.00 -21.00   1.00   35.00    --  -16.54 154.00 100.31   70
 23  \w    -91.00 -20.00   1.00   35.00    --  -16.54 153.00-125.46   71
 24  \w    -69.00  44.00   1.00   35.00    --   17.16   0.00-180.00  113
 25  \w    -14.00  42.00   1.00   35.00    --   17.16  77.00-180.00   56
 26  \w    -20.00  96.00   1.00   35.00    --   17.16  19.00 -30.00  116
 27  \w    -14.00  42.00   1.00   35.00    --   17.16  77.00-150.00   56
 28  \w     21.00  92.00   1.00   35.00    --   17.16-154.00 -38.34   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051776000
_diffrn_orient_matrix_UB_12      -0.0063920000
_diffrn_orient_matrix_UB_13      0.0228174000
_diffrn_orient_matrix_UB_21      -0.0346393000
_diffrn_orient_matrix_UB_22      -0.0189955000
_diffrn_orient_matrix_UB_23      -0.0145810000
_diffrn_orient_matrix_UB_31      0.0022736000
_diffrn_orient_matrix_UB_32      -0.0267516000
_diffrn_orient_matrix_UB_33      -0.0049668000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            598233
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.213
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    0.845
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1974
_refine_ls_number_reflns         50346
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0831
_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^)+(0.1094P)^2^+47.0668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36173
_reflns_number_total             50346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00379a2.cif
_cod_data_source_block           10x3BisPhos
_cod_depositor_comments
'Adding full bibliography for 7715245--7715251.cif.'
_cod_original_cell_volume        14290.2(5)
_cod_database_code               7715251
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C151 H334 Al6 P6 Si27'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 Si12-C79 \\sim Si12-C77 \\sim Si12-C78 \\sim Si30-C172 \\sim Si30-C171 \\sim
Si30-C173
 with sigma of 0.02
 Si25-C132 \\sim Si28-C183
 with sigma of 0.02
 Si3B-C155 \\sim Si3-C44 \\sim Si3B-C154 \\sim Si3-C43 \\sim Si3B-C153 \\sim
Si3-C42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Si27) = Uanis(Si31)
Uanis(Si21) = Uanis(Si29)
Uanis(Si22) = Uanis(Si32)
Uanis(Si3) = Uanis(Si3B)
Uanis(Si25) = Uanis(Si28)
Uanis(Si8B) = Uanis(Si8)
Uanis(Si5B) = Uanis(Si5)
Uanis(Si6B) = Uanis(Si6)
Uanis(P1) = Uanis(P1B)
Uanis(P2B) = Uanis(P2)
Uanis(Al2B) = Uanis(Al2)
Uanis(Si12) = Uanis(Si30)
Uanis(C132) = Uanis(C183)
Uanis(C152) = Uanis(C41)
Uanis(C154) = Uanis(C43)
Uanis(C177) = Uanis(C116)
Uanis(C175) = Uanis(C117)
Uanis(C176) = Uanis(C115)
Uanis(C114) = Uanis(C174)
Uanis(C172) = Uanis(C78)
Uanis(C47) = Uanis(C158)
Uanis(C148) = Uanis(C187)
Uanis(C147) = Uanis(C188)
Uanis(C77) = Uanis(C173)
Uanis(C171) = Uanis(C79)
Uanis(Si4B) = Uanis(Si4)
Uanis(C45) = Uanis(C156)
Uanis(C157) = Uanis(C46)
Uanis(C158) = Uanis(C47)
Uanis(C160) = Uanis(C51)
Uanis(C161) = Uanis(C52)
Uanis(C162) = Uanis(C53)
Uanis(C163) = Uanis(C54)
Uanis(C55) = Uanis(C164)
Uanis(C56) = Uanis(C165)
Uanis(C58) = Uanis(C167)
Uanis(C57) = Uanis(C166)
Uanis(C134) = Uanis(C185)
Uanis(C135) = Uanis(C186)
Uanis(C133) = Uanis(C184)
Uanis(C59) = Uanis(C168)
Uanis(C159) = Uanis(C50)
Uanis(C178) = Uanis(C120)
Uanis(C131) = Uanis(C182)
Uanis(C42) = Uanis(C153)
Uanis(C44) = Uanis(C155)
Uanis(C61) = Uanis(C169)
Uanis(C169) = Uanis(C61)
Uanis(C63) = Uanis(C170)
Uanis(C118) = Uanis(C179)
Uanis(C119) = Uanis(C180)
Uanis(C181) = Uanis(C129)
4. Others
 Sof(P1B)=Sof(P2B)=Sof(Si3B)=Sof(Si4B)=Sof(Si5B)=Sof(Si6B)=Sof(Si7B)=Sof(Si8B)=
 Sof(Si28)=Sof(Al1B)=Sof(Al2B)=Sof(H34A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=
 Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(HB)=Sof(HC)=Sof(HD)=Sof(H13Q)=Sof(H13R)=
 Sof(HH)=Sof(HI)=Sof(H14H)=Sof(H14I)=Sof(C152)=Sof(H152)=Sof(C153)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C154)=Sof(H15G)=Sof(H15H)=Sof(H15I)=Sof(C155)=
 Sof(H15V)=Sof(H15W)=Sof(H15X)=Sof(C156)=Sof(H15S)=Sof(H15T)=Sof(H15U)=
 Sof(C157)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C158)=Sof(H15J)=Sof(H15K)=
 Sof(H15L)=Sof(C159)=Sof(H159)=Sof(C160)=Sof(H16G)=Sof(H16H)=Sof(H16I)=
 Sof(C161)=Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C162)=Sof(H16V)=Sof(H16W)=
 Sof(H16X)=Sof(C163)=Sof(H16S)=Sof(H16T)=Sof(H16U)=Sof(C164)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C165)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C166)=
 Sof(H166)=Sof(C167)=Sof(H16Y)=Sof(HM)=Sof(HN)=Sof(C168)=Sof(H16M)=Sof(H16N)=
 Sof(H16O)=Sof(C169)=Sof(H16P)=Sof(H16Q)=Sof(H16R)=Sof(C170)=Sof(H17Y)=Sof(HP)=
 Sof(HQ)=Sof(C181)=Sof(H18J)=Sof(H18K)=Sof(H18L)=Sof(C182)=Sof(H18X)=Sof(H18Y)=
 Sof(HO)=Sof(C183)=Sof(H18R)=Sof(H18S)=Sof(H18T)=Sof(C184)=Sof(H18P)=Sof(H18Q)=
 Sof(C185)=Sof(H18U)=Sof(H18V)=Sof(H18W)=Sof(C186)=Sof(H18G)=Sof(H18H)=
 Sof(H18I)=1-FVAR(1)
 Sof(P1)=Sof(P2)=Sof(Si3)=Sof(Si4)=Sof(Si5)=Sof(Si6)=Sof(Si7)=Sof(Si8)=
 Sof(Si25)=Sof(Al1)=Sof(Al2)=Sof(H34)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C50)=Sof(H50)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(H)=Sof(H12Y)=Sof(HA)=Sof(C129)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(H13O)=
 Sof(H13P)=Sof(C131)=Sof(H13F)=Sof(H13G)=Sof(H13H)=Sof(C132)=Sof(H13S)=
 Sof(H13T)=Sof(H13U)=Sof(C133)=Sof(H13D)=Sof(H13E)=Sof(C134)=Sof(H13V)=
 Sof(H13W)=Sof(H13X)=Sof(C135)=Sof(H13I)=Sof(H13J)=Sof(H13K)=Sof(H14Y)=Sof(HJ)=
 Sof(H14F)=Sof(H14G)=FVAR(1)
 Sof(Si30)=Sof(H73A)=Sof(C171)=Sof(H17M)=Sof(H17N)=Sof(H17O)=Sof(C172)=
 Sof(H17S)=Sof(H17T)=Sof(H17U)=Sof(C173)=Sof(H17P)=Sof(H17Q)=Sof(H17R)=1-FVAR(2)
 Sof(Si12)=Sof(H73)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=
 Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(2)
 Sof(Si31)=Sof(C187)=Sof(H18M)=Sof(H18N)=Sof(H18O)=Sof(C188)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(Si27)=Sof(C147)=Sof(H14M)=Sof(H14N)=Sof(H14O)=Sof(C148)=Sof(H14Z)=Sof(HK)=
 Sof(HL)=FVAR(3)
 Sof(Si29)=Sof(Si32)=Sof(C174)=Sof(H174)=Sof(C175)=Sof(H17J)=Sof(H17K)=
 Sof(H17L)=Sof(C176)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C177)=Sof(H17V)=
 Sof(H17W)=Sof(H17X)=Sof(C178)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C179)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C180)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(4)
 Sof(Si21)=Sof(Si22)=Sof(C114)=Sof(H114)=Sof(C115)=Sof(H11G)=Sof(H11H)=
 Sof(H11I)=Sof(C116)=Sof(H11M)=Sof(H11N)=Sof(H11O)=Sof(C117)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C118)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=Sof(C119)=
 Sof(H11S)=Sof(H11T)=Sof(H11U)=Sof(C120)=Sof(H12M)=Sof(H12N)=Sof(H12O)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C34(H34A), C34(H34), C41(H41), C50(H50), C57(H57), C66(H66),
 C73(H73A), C73(H73), C82(H82), C89(H89), C98(H98), C105(H105), C114(H114),
 C121(H121), C152(H152), C159(H159), C166(H166), C174(H174)
5.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), C130(H13O,H13P), C130(H13Q,H13R), C133(H13D,H13E),
 C138(H13Z,HG), C141(H14D,H14E), C146(HH,HI), C146(H14Y,HJ), C149(H14H,H14I),
 C149(H14F,H14G), C184(H18P,H18Q)
5.c Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C60(H60D,H60E,H60F), C122(H12P,H12Q,H12R), C153(H15A,
 H15B,H15C), C154(H15G,H15H,H15I), C155(H15V,H15W,H15X), C156(H15S,H15T,H15U),
 C157(H15D,H15E,H15F), C158(H15J,H15K,H15L), C160(H16G,H16H,H16I), C161(H16J,
 H16K,H16L), C162(H16V,H16W,H16X), C163(H16S,H16T,H16U), C164(H16D,H16E,H16F),
 C165(H16A,H16B,H16C), C167(H16Y,HM,HN), C168(H16M,H16N,H16O), C169(H16P,H16Q,
 H16R), C170(H17Y,HP,HQ), C171(H17M,H17N,H17O), C172(H17S,H17T,H17U), C173(H17P,
 H17Q,H17R), C175(H17J,H17K,H17L), C176(H17G,H17H,H17I), C177(H17V,H17W,H17X),
 C178(H17D,H17E,H17F), C179(H17A,H17B,H17C), C180(H18A,H18B,H18C), C181(H18J,
 H18K,H18L), C182(H18X,H18Y,HO), C183(H18R,H18S,H18T), C185(H18U,H18V,H18W),
 C186(H18G,H18H,H18I), C187(H18M,H18N,H18O), C188(H18D,H18E,H18F)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C14(H14), C18(H18), C21(H21)
5.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C62(H62D,H62E,
 H62F), 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), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C99(H99A,
 H99B,H99C), C100(H10A,H10B,H10C), C101(H10M,H10N,H10O), C102(H10G,H10H,H10I),
 C103(H10P,H10Q,H10R), C104(H10Y,HR,HS), C106(H10S,H10T,H10U), C107(H10J,H10K,
 H10L), C108(H10V,H10W,H10X), C109(H10D,H10E,H10F), C110(H11J,H11K,H11L),
 C111(H11D,H11E,H11F), C115(H11G,H11H,H11I), C116(H11M,H11N,H11O), C117(H11A,
 H11B,H11C), C118(H11P,H11Q,H11R), C119(H11S,H11T,H11U), C120(H12M,H12N,H12O),
 C123(H12G,H12H,H12I), C124(H12S,H12T,H12U), C125(H12D,H12E,H12F), C126(H12V,
 H12W,H12X), C127(H12J,H12K,H12L), C128(H,H12Y,HA), C128(HB,HC,HD), C129(H12A,
 H12B,H12C), C131(H13F,H13G,H13H), C132(H13S,H13T,H13U), C134(H13V,H13W,H13X),
 C135(H13I,H13J,H13K), C136(H13Y,HE,HF), C137(H13A,H13B,H13C), C139(H13L,H13M,
 H13N), C140(H14P,H14Q,H14R), C142(H14S,H14T,H14U), C143(H14J,H14K,H14L),
 C144(H14V,H14W,H14X), C145(H14A,H14B,H14C), C147(H14M,H14N,H14O), C148(H14Z,HK,
 HL), C150(H15P,H15Q,H15R), C151(H15M,H15N,H15O)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 433 electrons were 
found in a volume of 5445\%A^3^ in 4 voids per unit cell. 
This is consistent with the presence of 
5[C6H6] per Asymmetric Unit 
which account for 420 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              30069
_shelx_fab_checksum              7295
_olex2_date_sample_data_collection 2023-10-18
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.855