Synthesis, Structural and Photophysical Studies of Mono-and Dinuclear Alkali Metal 2,6-dibenzhydryl-4-methylphenolates
Bardonov, Daniil; Nasyrova, Darina; Metlin, Mikhail T.; Minyaev, Mikhail E.; Taydakov, Ilya V.; Roitershtein, Dmitrii M.; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ03734D

data_7064165
_publ_section_title
;
 Synthesis, Structural and Photophysical Studies of Mono-and Dinuclear
 Alkali Metal 2,6-dibenzhydryl-4-methylphenolates
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03734D
_journal_year                    2026
_chemical_formula_moiety         'C20 H40 K O8, C66 H55 O2, C4 H8 O'
_chemical_formula_sum            'C90 H103 K O11'
_chemical_formula_weight         1399.82
_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
_audit_creation_date             2025-12-01
_audit_creation_method
;
Olex2 1.5-ac7-016
(compiled 2025.05.29 svn.r8cd99b3d for Rigaku Oxford Diffraction, GUI svn.r7254)
;
_audit_update_record
;
2025-12-01 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.01820(10)
_cell_length_b                   23.2391(3)
_cell_length_c                   23.5570(3)
_cell_measurement_reflns_used    20704
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      77.5460
_cell_measurement_theta_min      2.6580
_cell_volume                     7674.14(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.914
_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    -41.00  24.00   0.50   10.00    --  -48.70  36.00-121.00  130
  2  \w    -24.00  41.00   0.50   10.00    --   48.70 -36.00  81.00  130
  3  \w    -81.00 -16.00   0.50   36.00    --  -86.25 105.00  87.00  130
  4  \w     97.00 172.00   0.50   36.00    --  107.75  36.00-121.00  150
  5  \w     49.00  81.00   0.50   36.00    --  107.75 -94.00-113.00   64
  6  \w     57.00  84.00   0.50   36.00    --  107.75-105.00 -12.00   54
  7  \w    113.00 142.00   0.50   36.00    --  107.75 105.00  87.00   58
  8  \w    -26.00  25.00   0.50   10.00    --  -48.70  19.00  30.00  102
  9  \w   -117.00 -86.00   0.50   10.00    --  -48.70-125.00 150.00   62
 10  \w    -15.00  12.00   0.50   10.00    --   48.70 -19.00 -30.00   54
 11  \w     55.00  82.00   0.50   36.00    --  107.75-125.00-180.00   54
 12  \w     37.00  62.00   0.50   36.00    --  107.75 -61.00   0.00   50
 13  \w    103.00 129.00   0.50   36.00    --  107.75  45.00  60.00   52
 14  \w     39.00  70.00   0.50   36.00    --  107.75 -61.00 150.00   62
 15  \w     80.00 105.00   0.50   36.00    --  107.75 -77.00 120.00   50
 16  \w     62.00  87.00   0.50   36.00    --  107.75 -77.00 -90.00   50
 17  \w     43.00  71.00   0.50   36.00    --  107.75 -61.00-150.00   56
 18  \w     51.00  77.00   0.50   36.00    --  107.75 -68.00 129.27   52
 19  \w    132.00 158.00   0.50   36.00    --  107.75  45.00  60.00   52
 20  \w     97.00 138.00   0.50   36.00    --  107.75  45.00 -60.00   82
 21  \w     97.00 161.00   0.50   36.00    --  107.75  61.00 -60.00  128
 22  \w     38.00  64.00   0.50   36.00    --  107.75 -61.00-180.00   52
 23  \w     39.00 105.00   0.50   36.00    --  107.75 -77.00 -30.00  132
 24  \w     44.00  69.00   0.50   36.00    --  107.75 -61.00 -90.00   50
 25  \w     58.00 108.00   0.50   36.00    --  107.75-110.00 -67.48  100
 26  \w     98.00 125.00   0.50   36.00    --  107.75  77.00  90.00   54
 27  \w     84.00 110.00   0.50   36.00    --  107.75 -83.00 -30.76   52
 28  \w     37.00  67.00   0.50   36.00    --  107.75 -61.00 120.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0473545000
_diffrn_orient_matrix_UB_12      0.0584437000
_diffrn_orient_matrix_UB_13      -0.0126173000
_diffrn_orient_matrix_UB_21      0.0170307000
_diffrn_orient_matrix_UB_22      -0.0091598000
_diffrn_orient_matrix_UB_23      -0.0639274000
_diffrn_orient_matrix_UB_31      -0.0977311000
_diffrn_orient_matrix_UB_32      -0.0299504000
_diffrn_orient_matrix_UB_33      -0.0051996000
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54923
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.854
_diffrn_reflns_theta_min         2.671
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
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            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         14986
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0552P)^2^+3.4391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12199
_reflns_number_total             14986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03734d2.cif
_cod_data_source_block           KOArCrown_2
_cod_original_cell_volume        7674.15(15)
_cod_database_code               7064165
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C10H10O10K
_chemical_oxdiff_usercomment     KOArCrown_2
_shelx_estimated_absorpt_t_max   0.880
_shelx_estimated_absorpt_t_min   0.552
_diffrn_oxdiff_digest_hkl
;
019c23494135a9c249929b9f5737c07f3980df
;
_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, All O(H) groups
2. Restrained distances
 C6-C21A \\sim C6-C21B
 with sigma of 0.003
 C21A-C28A \\sim C21B-C28B
 with sigma of 0.003
 C28A-C29A \\sim C28B-C29B
 with sigma of 0.003
 C30A-C29A \\sim C30B-C29B
 with sigma of 0.003
 C30A-C31A \\sim C30B-C31B
 with sigma of 0.003
 C31A-C32A \\sim C31B-C32B
 with sigma of 0.003
 C32A-C33A \\sim C32B-C33B
 with sigma of 0.003
 C28A-C33A \\sim C28B-C33B
 with sigma of 0.003
 C28A-C30A \\sim C28B-C30B
 with sigma of 0.003
 C28A-C31A \\sim C28B-C31B
 with sigma of 0.003
 C29A-C32A \\sim C29B-C32B
 with sigma of 0.003
 C30A-C32A \\sim C30B-C32B
 with sigma of 0.003
 C31A-C33A \\sim C31B-C33B
 with sigma of 0.003
 C32A-C28A \\sim C28B-C32B
 with sigma of 0.003
 C33A-C29A \\sim C33B-C29B
 with sigma of 0.003
 C21A-C22A \\sim C21B-C22B
 with sigma of 0.003
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.003
 C23A-C24A \\sim C23B-C24B
 with sigma of 0.003
 C24A-C25A \\sim C24B-C25B
 with sigma of 0.003
 C25A-C26A \\sim C25B-C26B
 with sigma of 0.003
 C26A-C27A \\sim C26B-C27B
 with sigma of 0.003
 C27A-C22A \\sim C27B-C22B
 with sigma of 0.003
 C22A-C24A \\sim C22B-C24B
 with sigma of 0.003
 C23A-C25A \\sim C23B-C25B
 with sigma of 0.003
 C24A-C26A \\sim C24B-C26B
 with sigma of 0.003
 C25A-C27A \\sim C25B-C27B
 with sigma of 0.003
 C26A-C22A \\sim C26B-C22B
 with sigma of 0.003
 C27A-C23A \\sim C27B-C23B
 with sigma of 0.003
 C54-C61A \\sim C54-C61B
 with sigma of 0.003
 C61A-C62A \\sim C61B-C62B
 with sigma of 0.003
 C62A-C63A \\sim C62B-C63B
 with sigma of 0.003
 C63A-C64A \\sim C63B-C64B
 with sigma of 0.003
 C64A-C65A \\sim C64B-C65B
 with sigma of 0.003
 C65A-C66A \\sim C65B-C66B
 with sigma of 0.003
 C66A-C61A \\sim C66B-C61B
 with sigma of 0.003
 C61A-C63A \\sim C61B-C63B
 with sigma of 0.003
 C62A-C64A \\sim C62B-C64B
 with sigma of 0.003
 C63A-C65A \\sim C63B-C65B
 with sigma of 0.003
 C64A-C66A \\sim C64B-C66B
 with sigma of 0.003
 C65A-C61A \\sim C65B-C61B
 with sigma of 0.003
 C66A-C62A \\sim C66B-C62B
 with sigma of 0.003
 C40-C41A \\sim C40-C41B
 with sigma of 0.003
 C41A-C42A \\sim C41B-C42B
 with sigma of 0.003
 C42A-C43A \\sim C42B-C43B
 with sigma of 0.003
 C43A-C44A \\sim C43B-C44B
 with sigma of 0.003
 C44A-C45A \\sim C44B-C45B
 with sigma of 0.003
 C45A-C46A \\sim C45B-C46B
 with sigma of 0.003
 C46A-C41A \\sim C46B-C41B
 with sigma of 0.003
 C41A-C43A \\sim C41B-C43B
 with sigma of 0.003
 C42A-C44A \\sim C42B-C44B
 with sigma of 0.003
 C43A-C45A \\sim C43B-C45B
 with sigma of 0.003
 C44A-C46A \\sim C44B-C46B
 with sigma of 0.003
 C45A-C41A \\sim C45B-C41B
 with sigma of 0.003
 C46A-C42A \\sim C46B-C42B
 with sigma of 0.003
 O9A-C79A \\sim O9B-C79B
 with sigma of 0.003
 C79A-C80A \\sim C79B-C80B
 with sigma of 0.003
 C80A-C81A \\sim C80B-C81B
 with sigma of 0.003
 C81A-C82A \\sim C81B-C82B
 with sigma of 0.003
 C82A-O9A \\sim C82B-O9B
 with sigma of 0.003
 K1-O9A \\sim K1-O9B
 with sigma of 0.003
 O10A-C83A \\sim O10B-C83B
 with sigma of 0.003
 C83A-C84A \\sim C83B-C84B
 with sigma of 0.003
 C84A-C85A \\sim C84B-C85B
 with sigma of 0.003
 C85A-C86A \\sim C85B-C86B
 with sigma of 0.003
 C86A-O10A \\sim C86B-O10B
 with sigma of 0.003
 K1-O10A \\sim K1-O10B
 with sigma of 0.003
 O10A-C85A \\sim O10B-C85B
 with sigma of 0.003
 O10A-C84A \\sim O10B-C84B
 with sigma of 0.003
 C84A-C86A \\sim C84B-C86B
 with sigma of 0.003
 C83A-C86A \\sim C83B-C86B
 with sigma of 0.003
 O11A-C87A \\sim O11B-C87B \\sim O11C-C87C
 with sigma of 0.003
 C87A-C88A \\sim C87B-C88B \\sim C87C-C88C
 with sigma of 0.003
 C88A-C89A \\sim C88B-C89B \\sim C88C-C89C
 with sigma of 0.003
 C89A-C90A \\sim C89B-C90B \\sim C89C-C90C
 with sigma of 0.003
 C90A-O11A \\sim C90B-O11B \\sim C90C-O11C
 with sigma of 0.003
 O11A-C88A \\sim O11B-C88B \\sim O11C-C88C
 with sigma of 0.003
 C87A-C89A \\sim C87B-C89B \\sim C87C-C89C
 with sigma of 0.003
 C88A-C90A \\sim C88B-C90B \\sim C88C-C90C
 with sigma of 0.003
 C89A-O11A \\sim C89B-O11B \\sim C89C-O11C
 with sigma of 0.003
 C90A-C87A \\sim C90B-C87B \\sim C90C-C87C
 with sigma of 0.003
3. Restrained planarity
 C61A, C62A, C63A, C64A, C65A, C66A
 with sigma of 0.1
 C61B, C62B, C63B, C64B, C65B, C66B
 with sigma of 0.1
 C40, C41A, C42A, C43A, C44A, C45A, C46A
 with sigma of 0.1
 C40, C41B, C42B, C43B, C44B, C45B, C46B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C23A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(C30A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C61A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C90A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C21A) = Uanis(C21B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25A) = Uanis(C25B)
Uanis(C26A) = Uanis(C26B)
Uanis(C27A) = Uanis(C27B)
Uanis(C28A) = Uanis(C28B)
Uanis(C29A) = Uanis(C29B)
Uanis(C30A) = Uanis(C30B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
Uanis(C61A) = Uanis(C61B)
Uanis(C62A) = Uanis(C62B)
Uanis(C63A) = Uanis(C63B)
Uanis(C64A) = Uanis(C64B)
Uanis(C65A) = Uanis(C65B)
Uanis(C66A) = Uanis(C66B)
Uanis(C41A) = Uanis(C41B)
Uanis(C42A) = Uanis(C42B)
Uanis(C43A) = Uanis(C43B)
Uanis(C44A) = Uanis(C44B)
Uanis(C45A) = Uanis(C45B)
Uanis(C46A) = Uanis(C46B)
Uanis(O9A) = Uanis(O9B)
Uanis(C79A) = Uanis(C79B)
Uanis(C80A) = Uanis(C80B)
Uanis(C81A) = Uanis(C81B)
Uanis(C82A) = Uanis(C82B)
Uanis(O10A) = Uanis(O10B)
Uanis(C83A) = Uanis(C83B)
Uanis(C84A) = Uanis(C84B)
Uanis(C85A) = Uanis(C85B)
Uanis(C86A) = Uanis(C86B)
Uanis(O11A) = Uanis(O11B) = Uanis(O11C)
Uanis(C87A) = Uanis(C87B) = Uanis(C87C)
Uanis(C88A) = Uanis(C88B) = Uanis(C88C)
Uanis(C89A) = Uanis(C89B) = Uanis(C89C)
Uanis(C90A) = Uanis(C90B) = Uanis(C90C)
5. Others
 1*[Sof(O11A)+Sof(C87A)+Sof(H87A)+Sof(H87B)+Sof(C88A)+Sof(H88A)+Sof(H88B)+
 Sof(C89A)+Sof(H89A)+Sof(H89B)+Sof(C90A)+Sof(H90A)+Sof(H90B)]+1*[Sof(O11B)+
 Sof(C87B)+Sof(H87C)+Sof(H87D)+Sof(C88B)+Sof(H88C)+Sof(H88D)+Sof(C89B)+
 Sof(H89C)+Sof(H89D)+Sof(C90B)+Sof(H90C)+Sof(H90D)]+1*[Sof(O11C)+Sof(C87C)+
 Sof(H87E)+Sof(H87F)+Sof(C88C)+Sof(H88E)+Sof(H88F)+Sof(C89C)+Sof(H89E)+
 Sof(H89F)+Sof(C90C)+Sof(H90E)+Sof(H90F)]=1 with esd of 0.00001
 Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=
 Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=
 Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=
 Sof(H32B)=Sof(C33B)=Sof(H33B)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=Sof(C33A)=Sof(H33A)=FVAR(1)
 Sof(C61B)=Sof(C62B)=Sof(H62B)=Sof(C63B)=Sof(H63B)=Sof(C64B)=Sof(H64B)=
 Sof(C65B)=Sof(H65B)=Sof(C66B)=Sof(H66B)=1-FVAR(2)
 Sof(C61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=
 Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=FVAR(2)
 Sof(H40A)=Sof(C41B)=Sof(C42B)=Sof(H42B)=Sof(C43B)=Sof(H43B)=Sof(C44B)=
 Sof(H44B)=Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(H46B)=1-FVAR(3)
 Sof(H40)=Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=
 Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=FVAR(3)
 Sof(O9B)=Sof(C79B)=Sof(H79C)=Sof(H79D)=Sof(C80B)=Sof(H80C)=Sof(H80D)=
 Sof(C81B)=Sof(H81C)=Sof(H81D)=Sof(C82B)=Sof(H82C)=Sof(H82D)=1-FVAR(4)
 Sof(O9A)=Sof(C79A)=Sof(H79A)=Sof(H79B)=Sof(C80A)=Sof(H80A)=Sof(H80B)=
 Sof(C81A)=Sof(H81A)=Sof(H81B)=Sof(C82A)=Sof(H82A)=Sof(H82B)=FVAR(4)
 Sof(O10B)=Sof(C83B)=Sof(H83C)=Sof(H83D)=Sof(C84B)=Sof(H84C)=Sof(H84D)=
 Sof(C85B)=Sof(H85C)=Sof(H85D)=Sof(C86B)=Sof(H86C)=Sof(H86D)=1-FVAR(5)
 Sof(O10A)=Sof(C83A)=Sof(H83A)=Sof(H83B)=Sof(C84A)=Sof(H84A)=Sof(H84B)=
 Sof(C85A)=Sof(H85A)=Sof(H85B)=Sof(C86A)=Sof(H86A)=Sof(H86B)=FVAR(5)
 Sof(O11A)=Sof(C87A)=Sof(H87A)=Sof(H87B)=Sof(C88A)=Sof(H88A)=Sof(H88B)=
 Sof(C89A)=Sof(H89A)=Sof(H89B)=Sof(C90A)=Sof(H90A)=Sof(H90B)=FVAR(6)
 Sof(O11B)=Sof(C87B)=Sof(H87C)=Sof(H87D)=Sof(C88B)=Sof(H88C)=Sof(H88D)=
 Sof(C89B)=Sof(H89C)=Sof(H89D)=Sof(C90B)=Sof(H90C)=Sof(H90D)=FVAR(7)
 Sof(O11C)=Sof(C87C)=Sof(H87E)=Sof(H87F)=Sof(C88C)=Sof(H88E)=Sof(H88F)=
 Sof(C89C)=Sof(H89E)=Sof(H89F)=Sof(C90C)=Sof(H90E)=Sof(H90F)=FVAR(8)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C21A(H21A), C21B(H21B), C40(H40), C40(H40A)
6.b Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,
 H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B),
 C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79A(H79A,H79B), C80A(H80A,
 H80B), C81A(H81A,H81B), C82A(H82A,H82B), C79B(H79C,H79D), C80B(H80C,H80D),
 C81B(H81C,H81D), C82B(H82C,H82D), C83A(H83A,H83B), C84A(H84A,H84B), C85A(H85A,
 H85B), C86A(H86A,H86B), C83B(H83C,H83D), C84B(H84C,H84D), C85B(H85C,H85D),
 C86B(H86C,H86D), C87A(H87A,H87B), C88A(H88A,H88B), C89A(H89A,H89B), C90A(H90A,
 H90B), C87B(H87C,H87D), C88B(H88C,H88D), C89B(H89C,H89D), C90B(H90C,H90D),
 C87C(H87E,H87F), C88C(H88E,H88F), C89C(H89E,H89F), C90C(H90E,H90F)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C23A(H23A), C24A(H24A), C25A(H25A),
 C26A(H26A), C27A(H27A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A),
 C33A(H33A), C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B),
 C29B(H29B), C30B(H30B), C31B(H31B), C32B(H32B), C33B(H33B), C36(H36), C38(H38),
  C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A), C42B(H42B),
 C43B(H43B), C44B(H44B), C45B(H45B), C46B(H46B), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C62A(H62A), C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A), C62B(H62B),
 C63B(H63B), C64B(H64B), C65B(H65B), C66B(H66B)
6.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C53(H53A,H53B,H53C)
;
_shelx_res_checksum              22378
_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 2.740
_oxdiff_exptl_absorpt_empirical_full_min 0.552