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_7064167
_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         'C74 H70 Li2 O4, 3.527(C4 H8 O)'
_chemical_formula_sum            'C88.24 H98.46 Li2 O7.56'
_chemical_formula_weight         1293.79
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-12-01
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2025-12-01 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.76720(10)
_cell_length_b                   27.4493(2)
_cell_length_c                   12.32130(10)
_cell_measurement_reflns_used    58122
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      76.8790
_cell_measurement_theta_min      3.1940
_cell_volume                     3634.59(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_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 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 1.000
_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    -79.00  -8.80   0.45    1.00    --  -48.70 113.00-104.00  156
  2  \w     29.00  85.25   0.45    1.00    --   48.70-113.00 164.00  125
  3  \w   -142.00-116.80   0.45    4.00    --  -86.25-113.00 164.00   56
  4  \w    -75.00 -49.80   0.45    4.00    --  -86.25 113.00-104.00   56
  5  \w     49.00  74.20   0.45    4.00    --  107.75-113.00 164.00   56
  6  \w    106.00 139.30   0.45    4.00    --  107.75 113.00-104.00   74
  7  \w   -116.00 -77.75   0.45    1.00    --  -48.70-125.00 -30.00   85
  8  \w    -63.00 -23.85   0.45    1.00    --  -48.70  57.00-120.00   87
  9  \w   -118.00 -47.80   0.45    1.00    --  -48.70 -77.00 150.00  156
 10  \w     -7.00  19.10   0.45    1.00    --  -48.70  19.00 -90.00   58
 11  \w    -17.00  18.10   0.45    1.00    --  -48.70  19.00-180.00   78
 12  \w    -13.00  16.25   0.45    1.00    --  -48.70  57.00-120.00   65
 13  \w   -115.00 -75.85   0.45    1.00    --  -48.70-125.00-150.00   87
 14  \w     35.00  88.10   0.45    1.00    --   48.70-125.00-120.00  118
 15  \w    -13.00  19.40   0.45    1.00    --   48.70 -19.00 -90.00   72
 16  \w   -157.00-100.75   0.45    4.00    --  -86.25 -95.00 -60.00  125
 17  \w    -47.00 -20.90   0.45    4.00    --  -86.25  45.00  60.00   58
 18  \w   -115.00 -73.60   0.45    4.00    --  -86.25 -54.00   8.75   92
 19  \w     95.00 176.00   0.45    4.00    --  107.75  58.00 -47.96  180
 20  \w     40.00  87.25   0.45    4.00    --  107.75-131.00 -40.97  105
 21  \w    127.00 174.25   0.45    4.00    --  107.75 125.00 -30.00  105
 22  \w    128.95 178.00   0.45    4.00    --  107.75  45.00   0.00  109
 23  \w     43.00 107.35   0.45    4.00    --  107.75-110.00  -4.27  143
 24  \w     98.00 124.10   0.45    4.00    --  107.75  45.00   0.00   58
 25  \w     81.00 106.20   0.45    4.00    --  107.75-105.00 -31.78   56
 26  \w     40.00  66.10   0.45    4.00    --  107.75 -83.00 121.46   58
 27  \w    138.00 177.15   0.45    4.00    --  107.75  45.00  90.00   87
 28  \w    113.00 164.75   0.45    4.00    --  107.75  77.00 150.00  115
 29  \w     38.00  78.05   0.45    4.00    --  107.75 -86.00-144.41   89
 30  \w     72.00 102.15   0.45    4.00    --  107.75 -95.00-150.00   67
 31  \w     41.00  99.05   0.45    4.00    --  107.75-116.00 -72.22  129
 32  \w     48.00  74.10   0.45    4.00    --  107.75-109.00  86.74   58
 33  \w    118.00 143.65   0.45    4.00    --  107.75 125.00-150.00   57
 34  \w    119.00 161.75   0.45    4.00    --  107.75  30.00 150.00   95
 35  \w    111.85 178.00   0.45    4.00    --  107.75  15.00  90.00  147
 36  \w    125.00 152.90   0.45    4.00    --  107.75 125.00 -90.00   62
 37  \w     38.00  70.40   0.45    4.00    --  107.75 -61.00 -90.00   72
 38  \w     65.00  91.10   0.45    4.00    --  107.75 -77.00   0.00   58
 39  \w    114.00 177.00   0.45    4.00    --  107.75  45.00-120.00  140
 40  \w     63.00 105.30   0.45    4.00    --  107.75-103.00 -80.26   94
 41  \w     67.00 105.25   0.45    4.00    --  107.75-101.00 121.48   85
 42  \w    117.00 162.00   0.45    4.00    --  107.75 125.00   0.00  100
 43  \w     85.80 111.00   0.45    4.00    --  107.75-125.00 150.00   56
 44  \w    139.00 163.75   0.45    4.00    --  107.75  61.00-180.00   55
 45  \w     56.00  96.05   0.45    4.00    --  107.75 -77.00 120.00   89
 46  \w     38.00  63.20   0.45    4.00    --  107.75 -77.00-180.00   56
 47  \w     65.00  95.15   0.45    4.00    --  107.75 -77.00-180.00   67
 48  \w    106.00 131.65   0.45    4.00    --  107.75  45.00  90.00   57
 49  \w     61.00  87.10   0.45    4.00    --  107.75-126.00 -14.32   58
 50  \w     42.00 107.25   0.45    4.00    --  107.75-107.00  77.58  145
 51  \w     89.00 115.10   0.45    4.00    --  107.75  69.00-132.73   58
 52  \w     84.00 110.10   0.45    4.00    --  107.75 -83.00 121.46   58
 53  \w     94.00 120.10   0.45    4.00    --  107.75 -84.00 167.62   58
 54  \w     37.00  65.35   0.45    4.00    --  107.75 -95.00-150.00   63
 55  \w    107.00 143.90   0.45    4.00    --  107.75  15.00 -90.00   82
 56  \w    103.00 127.75   0.45    4.00    --  107.75 125.00 120.00   55
 57  \w    148.00 173.65   0.45    4.00    --  107.75 125.00 120.00   57
 58  \w    107.00 132.65   0.45    4.00    --  107.75  15.00   0.00   57
 59  \w     39.00 107.40   0.45    4.00    --  107.75-107.00  50.19  152
 60  \w     39.00  84.00   0.45    4.00    --  107.75-125.00-150.00  100
 61  \w     76.80 111.00   0.45    4.00    --  107.75-125.00 -90.00   76
 62  \w     36.00  70.20   0.45    4.00    --  107.75 -61.00  90.00   76
 63  \w    146.00 171.65   0.45    4.00    --  107.75 125.00-150.00   57
 64  \w    107.00 152.00   0.45    4.00    --  107.75  45.00 -60.00  100
 65  \w    135.70 178.00   0.45    4.00    --  107.75  96.00   5.66   94
 66  \w     38.00  73.10   0.45    4.00    --  107.75 -72.00 158.73   78
 67  \w    101.00 127.10   0.45    4.00    --  107.75  66.00  -4.42   58
 68  \w    134.00 176.75   0.45    4.00    --  107.75  66.00  -4.42   95
 69  \w     52.00  77.20   0.45    4.00    --  107.75 -95.00 120.00   56
 70  \w     73.65 111.00   0.45    4.00    --  107.75-125.00-120.00   83
 71  \w     42.00  71.25   0.45    4.00    --  107.75-125.00 -90.00   65
 72  \w     37.00  94.15   0.45    4.00    --  107.75 -77.00  60.00  127
 73  \w    145.00 170.65   0.45    4.00    --  107.75  68.00-172.94   57
 74  \w     79.00 104.20   0.45    4.00    --  107.75 -95.00 120.00   56
 75  \w     51.00 109.05   0.45    4.00    --  107.75-125.00   0.00  129
 76  \w     45.00  71.10   0.45    4.00    --  107.75-125.00 120.00   58
 77  \w     85.80 111.00   0.45    4.00    --  107.75-125.00 120.00   56
 78  \w    132.00 175.65   0.45    4.00    --  107.75  45.00 150.00   97
 79  \w    113.00 138.65   0.45    4.00    --  107.75  77.00 -30.00   57
 80  \w     36.00  64.35   0.45    4.00    --  107.75 -85.00 -34.64   63
 81  \w     98.00 124.10   0.45    4.00    --  107.75 -85.00 -34.64   58
 82  \w     75.00 104.25   0.45    4.00    --  107.75 -98.00 -72.47   65
 83  \w     49.00  75.10   0.45    4.00    --  107.75 -77.00-120.00   58
 84  \w     37.00  63.10   0.45    4.00    --  107.75 -77.00   0.00   58
 85  \w     44.00  70.10   0.45    4.00    --  107.75-125.00-120.00   58
 86  \w     90.00 138.15   0.45    4.00    --  107.75  68.00-172.94  107
 87  \w     37.00  85.15   0.45    4.00    --  107.75 -77.00 150.00  107
 88  \w     67.00  93.10   0.45    4.00    --  107.75 -95.00 -90.00   58
 89  \w     69.00 104.10   0.45    4.00    --  107.75 -95.00  90.00   78
 90  \w     61.00 102.40   0.45    4.00    --  107.75 -95.00 150.00   92
 91  \w     43.00 109.15   0.45    4.00    --  107.75-120.00  21.47  147
 92  \w     52.00  94.30   0.45    4.00    --  107.75-125.00 -30.00   94
 93  \w     66.00 102.00   0.45    4.00    --  107.75 -77.00 -90.00   80
 94  \w     98.00 143.90   0.45    4.00    --  107.75  45.00  30.00  102
 95  \w     98.00 169.10   0.45    4.00    --  107.75  45.00 120.00  158
 96  \w    127.00 169.75   0.45    4.00    --  107.75  30.00 -90.00   95
 97  \w     42.00  77.10   0.45    4.00    --  107.75 -95.00  46.40   78
 98  \w    135.00 160.65   0.45    4.00    --  107.75  77.00-120.00   57
 99  \w     96.00 121.20   0.45    4.00    --  107.75  77.00  90.00   56
100  \w    105.00 129.75   0.45    4.00    --  107.75 -81.00-125.86   55
101  \w     36.00  61.20   0.45    4.00    --  107.75 -61.00-180.00   56
102  \w    104.00 129.65   0.45    4.00    --  107.75 -84.00  81.17   57
103  \w     87.00 113.10   0.45    4.00    --  107.75 -88.00 129.23   58
104  \w     97.00 177.10   0.45    4.00    --  107.75  61.00 -30.00  178
;
_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      0.0469851000
_diffrn_orient_matrix_UB_12      0.0479190000
_diffrn_orient_matrix_UB_13      0.0530503000
_diffrn_orient_matrix_UB_21      -0.0331922000
_diffrn_orient_matrix_UB_22      0.0273324000
_diffrn_orient_matrix_UB_23      -0.1071399000
_diffrn_orient_matrix_UB_31      -0.1312949000
_diffrn_orient_matrix_UB_32      0.0102409000
_diffrn_orient_matrix_UB_33      0.0375681000
_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  0.0400
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            98377
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.809
_diffrn_reflns_theta_min         3.220
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1389
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00140(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7731
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0761P)^2^+1.5070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7389
_reflns_number_total             7731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03734d2.cif
_cod_data_source_block           lioar_crown_2
_cod_database_code               7064167
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C10H10O5Li
_chemical_oxdiff_usercomment     LiOAr_Crown_2
_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
 O2A-Li1 \\sim O2B-Li1 \\sim O2C-Li1
 with sigma of 0.003
 O2A-C34A \\sim O2B-C34B \\sim O2C-C34C
 with sigma of 0.003
 C34A-C35A \\sim C34B-C35B \\sim C34C-C35C
 with sigma of 0.003
 C35A-C36A \\sim C35B-C36B \\sim C35C-C36C
 with sigma of 0.003
 C37A-C36A \\sim C37B-C36B \\sim C37C-C36C
 with sigma of 0.003
 C37A-O2A \\sim C37B-O2B \\sim C37C-O2C
 with sigma of 0.003
 O2A-C35A \\sim O2B-C35B \\sim O2C-C35C
 with sigma of 0.003
 C34A-C36A \\sim C34B-C36B \\sim C34C-C36C
 with sigma of 0.003
 C35A-C37A \\sim C35B-C37B \\sim C35C-C37C
 with sigma of 0.003
 C36A-O2A \\sim C36B-O2B \\sim C36C-O2C
 with sigma of 0.003
 C37A-C34A \\sim C37B-C34B \\sim C37C-C34C
 with sigma of 0.003
 C7-C14A \\sim C7-C14B
 with sigma of 0.003
 C14A-C15A \\sim C14B-C15B
 with sigma of 0.003
 C15A-C16A \\sim C15B-C16B
 with sigma of 0.003
 C16A-C17A \\sim C16B-C17B
 with sigma of 0.003
 C17A-C18A \\sim C17B-C18B
 with sigma of 0.003
 C18A-C19A \\sim C18B-C19B
 with sigma of 0.003
 C14A-C16A \\sim C14B-C16B
 with sigma of 0.003
 C15A-C17A \\sim C15B-C17B
 with sigma of 0.003
 C16A-C18A \\sim C16B-C18B
 with sigma of 0.003
 C17A-C19A \\sim C17B-C19B
 with sigma of 0.003
 C18A-C14A \\sim C18B-C14B
 with sigma of 0.003
 C19A-C15A \\sim C19B-C15B
 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
Uanis(C34A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C18A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2A) = Uanis(O2B) = Uanis(O2C)
Uanis(C34A) = Uanis(C34B) = Uanis(C34C)
Uanis(C35A) = Uanis(C35B) = Uanis(C35C)
Uanis(C36A) = Uanis(C36B) = Uanis(C36C)
Uanis(C37A) = Uanis(C37B) = Uanis(C37C)
Uanis(C14A) = Uanis(C14B)
Uanis(C15A) = Uanis(C15B)
Uanis(C16A) = Uanis(C16B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B)
Uanis(C19A) = Uanis(C19B)
4. Others
 1*[Sof(O2A)+Sof(C34A)+Sof(H34A)+Sof(H34B)+Sof(C35A)+Sof(H35A)+Sof(H35B)+
 Sof(C36A)+Sof(H36A)+Sof(H36B)+Sof(C37A)+Sof(H37A)+Sof(H37B)]+1*[Sof(O2B)+
 Sof(C34B)+Sof(H34C)+Sof(H34D)+Sof(C35B)+Sof(H35C)+Sof(H35D)+Sof(C36B)+
 Sof(H36C)+Sof(H36D)+Sof(C37B)+Sof(H37C)+Sof(H37D)]+1*[Sof(O2C)+Sof(C34C)+
 Sof(H34E)+Sof(H34F)+Sof(C35C)+Sof(H35E)+Sof(H35F)+Sof(C36C)+Sof(H36E)+
 Sof(H36F)+Sof(C37C)+Sof(H37E)+Sof(H37F)]=1 with esd of 0.000001
 Sof(O2A)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35A)=Sof(H35A)=Sof(H35B)=
 Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=FVAR(1)
 Sof(O2B)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C35B)=Sof(H35C)=Sof(H35D)=
 Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=FVAR(2)
 Sof(O2C)=Sof(C34C)=Sof(H34E)=Sof(H34F)=Sof(C35C)=Sof(H35E)=Sof(H35F)=
 Sof(C36C)=Sof(H36E)=Sof(H36F)=Sof(C37C)=Sof(H37E)=Sof(H37F)=FVAR(3)
 Sof(H7B)=Sof(C14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=
 Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=1-FVAR(4)
 Sof(H7A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=FVAR(4)
 Sof(O3)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C7(H7A), C7(H7B), C21(H21)
5.b Secondary CH2 refined with riding coordinates:
 C34A(H34A,H34B), C35A(H35A,H35B), C36A(H36A,H36B), C37A(H37A,H37B), C34B(H34C,
 H34D), C35B(H35C,H35D), C36B(H36C,H36D), C37B(H37C,H37D), C34C(H34E,H34F),
 C35C(H35E,H35F), C36C(H36E,H36F), C37C(H37E,H37F), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15A(H15A),
 C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A), C15B(H15B), C16B(H16B),
 C17B(H17B), C18B(H18B), C19B(H19B), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              97676
_shelx_fab_checksum              64335
_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 1.483
_oxdiff_exptl_absorpt_empirical_full_min 0.678