Guest-adaptive hydrogen-bonded dimerization of a C3-symmetric tribenzotriquinacene molecular bowl
Yang, Tian-Shu; Duan, Xiao-Fang; Yin, Fan; Cai, Li-Xuan; Zhou, Li-Peng; Hu, Shao-Jun; Guo, Xiao-Qing; Sun, Qing-Fu; CrystEngComm 27 (2025) 2025–2032; doi:10.1039/D5CE00038F

data_7250049
_publ_section_title
;
 Guest-adaptive hydrogen-bonded dimerization of a C3-symmetric
 tribenzotriquinacene molecular bowl
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2025
_journal_page_last               2032
_journal_paper_doi               10.1039/D5CE00038F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety
'2(C59 H57 N15 O3), 3(C8 H10), 3(C H Cl3), 2(H2 O)'
_chemical_formula_sum            'C145 H151 Cl9 N30 O8'
_chemical_formula_weight         2761.00
_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_block_doi                 10.5517/ccdc.csd.cc2m123w
_audit_creation_date             2025-02-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-12 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                72.925(5)
_cell_angle_beta                 81.228(4)
_cell_angle_gamma                82.651(4)
_cell_formula_units_Z            1
_cell_length_a                   14.8347(8)
_cell_length_b                   15.5615(9)
_cell_length_c                   16.9145(9)
_cell_measurement_reflns_used    6257
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.4390
_cell_measurement_theta_min      2.7540
_cell_volume                     3674.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.127a 64-bit (release 16-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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 0.964
_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    -54.00 -28.00   0.50    1.10    --    0.00 -72.00  -7.00   52
  2  \w    -39.00  76.00   0.50    1.10    --    0.00  72.00 122.00  230
  3  \w   -111.00 -17.00   0.50    4.38    --  -55.91 -72.00  -7.00  188
  4  \w    -82.00 -28.00   0.50    4.38    --  -55.91  72.00 122.00  108
  5  \w    -16.00  10.00   0.50    4.38    --  -55.91  72.00 122.00   52
  6  \w     13.00 122.00   0.50    4.38    --   55.91  72.00 122.00  218
  7  \w   -115.00 -59.00   0.50    4.38    --  -97.00 -72.00  -7.00  112
  8  \w    -78.00 -53.00   0.50    4.38    --  -97.00  72.00 122.00   50
  9  \w     89.00 170.00   0.50    4.38    --  111.81  72.00 122.00  162
 10  \w     50.00  80.00   0.50    4.38    --  111.81 -72.00  -7.00   60
 11  \w    -92.00 -48.00   0.50    1.10    --    0.00 179.00-150.00   88
 12  \w    -13.00  12.00   0.50    1.10    --    0.00 -72.00  -7.00   50
 13  \w    -18.00  27.00   0.50    4.38    --  -55.91  19.00-120.00   90
 14  \w    -28.00  21.00   0.50    4.38    --  -55.91  19.00  90.00   98
 15  \w    -18.00  25.00   0.50    4.38    --  -55.91  19.00 -60.00   86
 16  \w   -107.00 -26.00   0.50    4.38    --  -55.91 125.00 -90.00  162
 17  \w   -145.00-100.00   0.50    4.38    --  -55.91 -99.00-180.00   90
 18  \w   -111.00 -31.00   0.50    4.38    --  -55.91 125.00 120.00  160
 19  \w   -131.00 -82.00   0.50    4.38    --  -55.91-125.00  30.00   98
 20  \w   -131.00 -83.00   0.50    4.38    --  -55.91-125.00  90.00   96
 21  \w    -36.00  22.00   0.50    4.38    --   55.91 -19.00  60.00  116
 22  \w     -2.00  23.00   0.50    4.38    --   55.91 -72.00  -7.00   50
 23  \w     76.00 130.00   0.50    4.38    --   55.91 125.00  30.00  108
 24  \w    -20.00  11.00   0.50    4.38    --   55.91 -19.00-180.00   62
 25  \w    -46.00 -15.00   0.50    4.38    --  -97.00  38.00 120.00   62
 26  \w    -44.00 -15.00   0.50    4.38    --  -97.00  38.00 -60.00   58
 27  \w    -45.00 -15.00   0.50    4.38    --  -97.00  38.00  60.00   60
 28  \w   -150.00 -86.00   0.50    4.38    --  -97.00 -92.00  90.00  128
 29  \w   -151.00 -49.00   0.50    4.38    --  -97.00 179.00  90.00  204
 30  \w     50.00 123.00   0.50    4.38    --  111.81 179.00 -60.00  146
 31  \w    110.00 173.00   0.50    4.38    --  111.81  38.00  90.00  126
 32  \w     43.00  69.00   0.50    4.38    --  111.81-111.00 -30.00   52
 33  \w     29.00  54.00   0.50    4.38    --  111.81 -50.00-120.00   50
 34  \w     51.00 100.00   0.50    4.38    --  111.81  38.00  90.00   98
 35  \w     69.00 146.00   0.50    4.38    --  111.81  50.00 -60.00  154
 36  \w     89.00 175.00   0.50    4.38    --  111.81 111.00-120.00  172
 37  \w     82.00 144.00   0.50    4.38    --  111.81  64.00   0.00  124
 38  \w     30.00  63.00   0.50    4.38    --  111.81 -64.00 -60.00   66
 39  \w     78.00 108.00   0.50    4.38    --  111.81-111.00   0.00   60
 40  \w     51.00 101.00   0.50    4.38    --  111.81-111.00-150.00  100
 41  \w     37.00  99.00   0.50    4.38    --  111.81 -77.00  90.00  124
 42  \w    146.00 172.00   0.50    4.38    --  111.81 111.00   0.00   52
 43  \w    106.00 132.00   0.50    4.38    --  111.81 111.00   0.00   52
 44  \w     42.00 146.00   0.50    4.38    --  111.81 179.00 150.00  208
 45  \w     98.00 124.00   0.50    4.38    --  111.81 179.00 -90.00   52
 46  \w     28.00  54.00   0.50    4.38    --  111.81 -50.00-150.00   52
 47  \w     57.00  89.00   0.50    4.38    --  111.81 179.00 -90.00   64
 48  \w     28.00  53.00   0.50    4.38    --  111.81 -50.00 120.00   50
 49  \w     68.00 108.00   0.50    4.38    --  111.81-111.00  90.00   80
 50  \w     58.00 116.00   0.50    4.38    --  111.81  38.00 150.00  116
 51  \w    135.00 172.00   0.50    4.38    --  111.81  38.00 150.00   74
 52  \w     31.00 107.00   0.50    4.38    --  111.81-111.00 -90.00  152
 53  \w     31.00 108.00   0.50    4.38    --  111.81-111.00-180.00  154
 54  \w     25.00  98.00   0.50    4.38    --  111.81-111.00 120.00  146
 55  \w     79.00 139.00   0.50    4.38    --  111.81 179.00  30.00  120
 56  \w     62.00  95.00   0.50    4.38    --  111.81 -77.00 -60.00   66
 57  \w     28.00  53.00   0.50    4.38    --  111.81 -50.00   0.00   50
 58  \w     29.00  54.00   0.50    4.38    --  111.81 -50.00 -60.00   50
 59  \w     25.00 161.00   0.50    4.38    --  111.81  25.00-120.00  272
 60  \w     80.00 107.00   0.50    4.38    --  111.81-111.00 -30.00   54
;
_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      0.0542963000
_diffrn_orient_matrix_UB_12      0.0489780000
_diffrn_orient_matrix_UB_13      0.0417035000
_diffrn_orient_matrix_UB_21      0.0234684000
_diffrn_orient_matrix_UB_22      -0.0900609000
_diffrn_orient_matrix_UB_23      0.0646843000
_diffrn_orient_matrix_UB_31      0.0873422000
_diffrn_orient_matrix_UB_32      -0.0172965000
_diffrn_orient_matrix_UB_33      -0.0573608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_unetI/netI     0.1261
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40218
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.465
_diffrn_reflns_theta_min         2.753
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         14035
_refine_ls_number_restraints     1488
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.2876
_refine_ls_R_factor_gt           0.1353
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3432
_refine_ls_wR_factor_ref         0.4357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4608
_reflns_number_total             14035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00038f2.cif
_cod_data_source_block           o-xylene
_cod_depositor_comments
'Adding full bibliography for 7250046--7250051.cif.'
_cod_database_code               7250049
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHONCl
_shelx_estimated_absorpt_t_max   0.818
_shelx_estimated_absorpt_t_min   0.773
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cl1-Cl2 \\sim Cl1-Cl3 \\sim Cl2-Cl3
 with sigma of 0.02
 C67-C61 \\sim C66-C60
 with sigma of 0.02
 Cl2-C76 \\sim Cl3-C76 \\sim Cl1-C76
 with sigma of 0.02
 C67-C62 \\sim C67-C60
 with sigma of 0.02
 C60-C62 \\sim C61-C63 \\sim C62-C64 \\sim C63-C65 \\sim C64-C60 \\sim C65-C61
 with sigma of 0.02
 C61-C60 \\sim C62-C61 \\sim C63-C62 \\sim C64-C63 \\sim C65-C64 \\sim C65-C60
 with sigma of 0.02
 C66-C61 \\sim C66-C65
 with sigma of 0.02
 C75-C68 \\sim C75-C70
 with sigma of 0.02
 C69-C68 \\sim C70-C69 \\sim C71-C70 \\sim C72-C71 \\sim C73-C72 \\sim C73-C68
 with sigma of 0.02
 C68-C70 \\sim C69-C71 \\sim C70-C72 \\sim C71-C73 \\sim C72-C68 \\sim C73-C69
 with sigma of 0.02
 C74-C73 \\sim C74-C69
 with sigma of 0.02
3. Restrained planarity
 C60, C61, C62, C63, C64, C65, C66, C67
 with sigma of 0.01
 C68, C69, C70, C71, C72, C73, C74, C75
 with sigma of 0.01
 C68A, C69A, C70A, C71A, C72A, C73A, C74A, C75A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C76 \\sim Cl1 \\sim Cl2 \\sim Cl3 \\sim C76A \\sim Cl1A \\sim Cl2A \\sim Cl3A
\\sim C76B \\sim Cl1B \\sim Cl2B \\sim Cl3B \\sim C76C \\sim Cl1C \\sim Cl2C
\\sim Cl3C \\sim C76D \\sim Cl1D \\sim Cl2D \\sim Cl3D \\sim C76E \\sim Cl1E
\\sim Cl2E \\sim Cl3E \\sim C76F \\sim Cl1F \\sim Cl2F \\sim Cl3F: within 2.5A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
N5 \\sim C23 \\sim C24 \\sim C25 \\sim C23A \\sim C24A \\sim C25A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N15 \\sim C57 \\sim C58 \\sim C59 \\sim C57A \\sim C58A \\sim C59A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C40 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim
C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim N1 \\sim
N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim N7 \\sim N8 \\sim N9 \\sim N10
\\sim N11 \\sim N12 \\sim N13 \\sim N14 \\sim N15 \\sim O3 \\sim O2 \\sim O1
\\sim C23 \\sim C24 \\sim C25 \\sim C41 \\sim C42 \\sim C41A \\sim C42A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim
C68A \\sim C69A \\sim C70A \\sim C71A \\sim C72A \\sim C73A \\sim C74A \\sim
C75A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C63 \\sim C62 \\sim C61 \\sim C67 \\sim C60 \\sim C65 \\sim C64 \\sim C66:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Same fragment restrains
{C40, C41A, C42A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C40, C41, C42}
{N15, C57A, C58A, C59A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N15, C57, C58, C59}
{C76D, Cl1D, Cl2D, Cl3D} sigma for 1-2: 0.01, 1-3: 0.01
{C76E, Cl1E, Cl2E, Cl3E} sigma for 1-2: 0.01, 1-3: 0.01
{C76F, Cl1F, Cl2F, Cl3F} sigma for 1-2: 0.01, 1-3: 0.01
{C76A, Cl1A, Cl2A, Cl3A} sigma for 1-2: 0.01, 1-3: 0.01
{C76B, Cl1B, Cl2B, Cl3B} sigma for 1-2: 0.01, 1-3: 0.01
{C76C, Cl1C, Cl2C, Cl3C} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C76, Cl1, Cl2, Cl3}
{N5, C23A, C24A, C25A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N5, C23, C24, C25}
{C68A, C69A, C70A, C71A, C72A, C73A, C74A, C75A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C68, C69, C70, C71, C72, C73, C74, C75}
6. Others
 1*[Sof(C76)+Sof(H76)+Sof(Cl1)+Sof(Cl2)+Sof(Cl3)]+1*[Sof(C76A)+Sof(H76A)+
 Sof(Cl1A)+Sof(Cl2A)+Sof(Cl3A)]+1*[Sof(C76B)+Sof(H76B)+Sof(Cl1B)+Sof(Cl2B)+
 Sof(Cl3B)]+1*[Sof(C76C)+Sof(H76C)+Sof(Cl1C)+Sof(Cl2C)+Sof(Cl3C)]+1*[Sof(C76D)+
 Sof(H76D)+Sof(Cl1D)+Sof(Cl2D)+Sof(Cl3D)]+1*[Sof(C76E)+Sof(H76E)+Sof(Cl1E)+
 Sof(Cl2E)+Sof(Cl3E)]+1*[Sof(C76F)+Sof(H76F)+Sof(Cl1F)+Sof(Cl2F)+Sof(Cl3F)]=1.5
 with esd of 0
 Sof(H5B)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(H5A)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(H40A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=1-FVAR(2)
 Sof(H40)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=FVAR(2)
 Sof(C68A)=Sof(C69A)=Sof(C70A)=Sof(H70A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=
 Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=
 Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(3)
 Sof(C68)=Sof(C69)=Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=
 Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=
 Sof(H75B)=Sof(H75C)=FVAR(3)
 Sof(H15B)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(4)
 Sof(H15A)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=
 Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(4)
 Sof(C76)=Sof(H76)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(5)
 Sof(C76A)=Sof(H76A)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=FVAR(6)
 Sof(C76B)=Sof(H76B)=Sof(Cl1B)=Sof(Cl2B)=Sof(Cl3B)=FVAR(7)
 Sof(C76C)=Sof(H76C)=Sof(Cl1C)=Sof(Cl2C)=Sof(Cl3C)=FVAR(8)
 Sof(C76D)=Sof(H76D)=Sof(Cl1D)=Sof(Cl2D)=Sof(Cl3D)=FVAR(9)
 Sof(C76E)=Sof(H76E)=Sof(Cl1E)=Sof(Cl2E)=Sof(Cl3E)=FVAR(10)
 Sof(C76F)=Sof(H76F)=Sof(Cl1F)=Sof(Cl2F)=Sof(Cl3F)=FVAR(11)
 Fixed Sof: C60(0.5) C61(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5) C64(0.5)
 H64(0.5) C65(0.5) H65(0.5) C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C67(0.5)
 H67A(0.5) H67B(0.5) H67C(0.5)
7.a Riding coordinates:
 O4(H4A,H4B)
7.b Ternary CH refined with riding coordinates:
 C40(H40), C40(H40A), C23(H23), C57(H57), C76(H76), C76A(H76A), C76B(H76B),
 C76C(H76C), C76D(H76D), C76E(H76E), C76F(H76F), C23A(H23A), C57A(H57A)
7.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C15(H15), C19(H19), C20(H20), C21(H21),
 C27(H27), C28(H28), C30(H30), C32(H32), C36(H36), C37(H37), C38(H38), C44(H44),
  C46(H46), C47(H47), C49(H49), C53(H53), C54(H54), C55(H55), N5(H5A), N5(H5B),
 N10(H10A), N15(H15A), N15(H15B), C70(H70), C71(H71), C72(H72), C73(H73),
 C70A(H70A), C71A(H71A), C72A(H72A), C73A(H73A), C62(H62), C63(H63), C64(H64),
 C65(H65)
7.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C), C74A(H74D,H74E,H74F), C75A(H75D,H75E,H75F), C66(H66A,H66B,H66C),
 C67(H67A,H67B,H67C), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C41A(H41D,
 H41E,H41F), C42A(H42D,H42E,H42F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F)
;
_shelx_res_checksum              1163
_platon_squeeze_void_probe_radius 1.20
_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 3.260
_oxdiff_exptl_absorpt_empirical_full_min 0.363