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_7064154
_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         'C33 H28 O'
_chemical_formula_sum            'C33 H28 O'
_chemical_formula_weight         440.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_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
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   50.4688(4)
_cell_length_b                   10.73782(9)
_cell_length_c                   17.34770(17)
_cell_measurement_reflns_used    36299
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      77.5090
_cell_measurement_theta_min      2.5180
_cell_volume                     9401.15(14)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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   -122.00 -38.00   0.50    5.00    --  -48.70 -24.00 131.00  168
  2  \w     26.00  86.00   0.50    5.00    --   48.70-113.00  44.00  120
  3  \w     39.00 122.00   0.50    5.00    --   48.70  24.00 -64.00  166
  4  \w    -81.00 -16.00   0.50   16.00    --  -86.25 105.00  47.00  130
  5  \w   -156.00 -83.00   0.50   16.00    --  -86.25-105.00 -52.00  146
  6  \w    -75.00 -50.00   0.50   16.00    --  -86.25 113.00 135.00   50
  7  \w   -128.00-103.00   0.50   16.00    --  -86.25 -24.00 131.00   50
  8  \w    142.00 177.00   0.50   16.00    --  107.75  24.00 -64.00   70
  9  \w    117.00 142.00   0.50   16.00    --  107.75 105.00  47.00   50
 10  \w    111.00 136.00   0.50   16.00    --  107.75  24.00 -64.00   50
 11  \w     62.00  95.00   0.50   16.00    --  107.75-113.00  44.00   66
 12  \w    115.00 140.00   0.50   16.00    --  107.75 113.00 135.00   50
 13  \w     53.00  79.00   0.50   16.00    --  107.75-105.00 -52.00   52
 14  \w    -71.00 -45.00   0.50    5.00    --  -48.70 113.00 135.00   52
 15  \w     88.00 113.00   0.50    5.00    --   48.70  57.00 120.00   50
 16  \w     36.00  76.00   0.50    5.00    --   48.70  57.00 120.00   80
 17  \w     61.00  87.00   0.50   16.00    --  107.75 -95.00-150.00   52
 18  \w     94.00 144.00   0.50   16.00    --  107.75 127.00 115.61  100
 19  \w     51.00  79.00   0.50   16.00    --  107.75 -77.00-150.00   56
 20  \w     38.00  96.00   0.50   16.00    --  107.75 -77.00  60.00  116
 21  \w     42.00  68.00   0.50   16.00    --  107.75 -61.00   0.00   52
 22  \w     98.00 153.00   0.50   16.00    --  107.75  61.00-150.00  110
 23  \w    108.00 177.00   0.50   16.00    --  107.75  61.00  30.00  138
 24  \w     37.00  65.00   0.50   16.00    --  107.75 -95.00  60.00   56
 25  \w     74.00 101.00   0.50   16.00    --  107.75 -95.00  60.00   54
 26  \w     98.00 178.00   0.50   16.00    --  107.75  45.00   0.00  160
 27  \w     43.00  78.00   0.50   16.00    --  107.75 -95.00  30.00   70
 28  \w     79.00 105.00   0.50   16.00    --  107.75 -95.00 -60.00   52
 29  \w     47.00  73.00   0.50   16.00    --  107.75 -77.00  90.00   52
 30  \w    107.00 133.00   0.50   16.00    --  107.75  45.00-150.00   52
 31  \w     90.00 122.00   0.50   16.00    --  107.75  77.00 -30.00   64
 32  \w    127.00 173.00   0.50   16.00    --  107.75  77.00 -30.00   92
 33  \w     36.00  61.00   0.50   16.00    --  107.75 -77.00 -30.00   50
 34  \w     73.00  99.00   0.50   16.00    --  107.75 -77.00 -30.00   52
 35  \w     45.00  71.00   0.50   16.00    --  107.75 -61.00  60.00   52
 36  \w     65.00 103.00   0.50   16.00    --  107.75 -77.00   0.00   76
 37  \w     39.00  65.00   0.50   16.00    --  107.75 -77.00  30.00   52
 38  \w     71.00 102.00   0.50   16.00    --  107.75 -95.00 120.00   62
 39  \w     38.00  65.00   0.50   16.00    --  107.75 -61.00-180.00   54
 40  \w     37.00  62.00   0.50   16.00    --  107.75 -61.00-120.00   50
 41  \w     40.00  80.00   0.50   16.00    --  107.75-125.00 -30.00   80
 42  \w     70.00 103.00   0.50   16.00    --  107.75 -97.00 -97.81   66
 43  \w     41.00  70.00   0.50   16.00    --  107.75 -77.00 -90.00   58
 44  \w     79.00 105.00   0.50   16.00    --  107.75 -77.00 -60.00   52
 45  \w     91.00 156.00   0.50   16.00    --  107.75  77.00  90.00  130
 46  \w     38.00  67.00   0.50   16.00    --  107.75-100.00 -30.78   58
 47  \w     82.00 108.00   0.50   16.00    --  107.75 -78.00-113.36   52
 48  \w     42.00  67.00   0.50   16.00    --  107.75 -61.00 120.00   50
 49  \w    131.00 157.00   0.50   16.00    --  107.75 125.00-180.00   52
 50  \w     94.00 119.00   0.50   16.00    --  107.75 -82.00 165.58   50
 51  \w     39.00  73.00   0.50   16.00    --  107.75 -63.00  87.48   68
;
_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      -0.0376081000
_diffrn_orient_matrix_UB_12      0.0000005000
_diffrn_orient_matrix_UB_13      -0.0857013000
_diffrn_orient_matrix_UB_21      -0.0251050000
_diffrn_orient_matrix_UB_22      -0.0300228000
_diffrn_orient_matrix_UB_23      0.0041946000
_diffrn_orient_matrix_UB_31      -0.1361596000
_diffrn_orient_matrix_UB_32      0.0055034000
_diffrn_orient_matrix_UB_33      0.0229006000
_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  0.0753
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55663
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.730
_diffrn_reflns_theta_min         3.503
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.560
_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    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.40
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
;
 Refined as an inversion twin 0.7(1):0.3(1).
;
_refine_ls_abs_structure_Flack   0.3(11)
_refine_ls_extinction_coef       0.00099(12)
_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 2025)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         8285
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1136P)^2^+35.2969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2471
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                7987
_reflns_number_total             8285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03734d2.cif
_cod_data_source_block           ArOH
_cod_database_code               7064154
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7(11)
 0.3(11)
2. 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
3. Restrained distances
 C53-C56A \\sim C53-C56B
 with sigma of 0.003
 C56A-C57A \\sim C56B-C57B
 with sigma of 0.003
 C57A-C58A \\sim C57B-C58B
 with sigma of 0.003
 C58A-C59A \\sim C58B-C59B
 with sigma of 0.003
 C59A-C60A \\sim C59B-C60B
 with sigma of 0.003
 C60A-C61A \\sim C60B-C61B
 with sigma of 0.003
 C61A-C62A \\sim C61B-C62B
 with sigma of 0.003
 C57A-C59A \\sim C57B-C59B
 with sigma of 0.003
 C58A-C60A \\sim C58B-C60B
 with sigma of 0.003
 C59A-C61A \\sim C59B-C61B
 with sigma of 0.003
 C60A-C62A \\sim C60B-C62B
 with sigma of 0.003
 C61A-C57A \\sim C61B-C57B
 with sigma of 0.003
 C62A-C58A \\sim C62B-C58B
 with sigma of 0.003
 C56A-C63A \\sim C56B-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-C67A \\sim C66B-C67B
 with sigma of 0.003
 C67A-C68A \\sim C67B-C68B
 with sigma of 0.003
 C68A-C63A \\sim C68B-C63B
 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-C67A \\sim C65B-C67B
 with sigma of 0.003
 C66A-C68A \\sim C66B-C68B
 with sigma of 0.003
 C67A-C63A \\sim C67B-C63B
 with sigma of 0.003
 C68A-C64A \\sim C68B-C64B
 with sigma of 0.003
 C38A-C45A \\sim C38B-C45B
 with sigma of 0.003
 C45A-C46A \\sim C45B-C46B
 with sigma of 0.003
 C46A-C47A \\sim C46B-C47B
 with sigma of 0.003
 C47A-C48A \\sim C47B-C48B
 with sigma of 0.003
 C48A-C49A \\sim C48B-C49B
 with sigma of 0.003
 C49A-C50A \\sim C49B-C50B
 with sigma of 0.003
 C45A-C47A \\sim C45B-C47B
 with sigma of 0.003
 C46A-C48A \\sim C46B-C48B
 with sigma of 0.003
 C47A-C49A \\sim C47B-C49B
 with sigma of 0.003
 C48A-C50A \\sim C48B-C50B
 with sigma of 0.003
 C49A-C45A \\sim C49B-C45B
 with sigma of 0.003
 C50A-C46A \\sim C50B-C46B
 with sigma of 0.003
 C35-C38A \\sim C35-C38B
 with sigma of 0.003
 C38A-C39A \\sim C38B-C39B
 with sigma of 0.003
 C39A-C40A \\sim C39B-C40B
 with sigma of 0.003
 C40A-C41A \\sim C40B-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-C39A \\sim C44B-C39B
 with sigma of 0.003
 C39A-C41A \\sim C39B-C41B
 with sigma of 0.003
 C40A-C42A \\sim C40B-C42B
 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-C39A \\sim C43B-C39B
 with sigma of 0.003
 C44A-C40A \\sim C44B-C40B
 with sigma of 0.003
 C21-C28A \\sim C21-C28B
 with sigma of 0.003
 C28A-C29A \\sim C28B-C29B
 with sigma of 0.003
 C29A-C30A \\sim C29B-C30B
 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
 C33A-C28A \\sim C33B-C28B
 with sigma of 0.003
 C28A-C30A \\sim C28B-C30B
 with sigma of 0.003
 C29A-C31A \\sim C29B-C31B
 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 C32B-C28B
 with sigma of 0.003
 C33A-C29A \\sim C33B-C29B
 with sigma of 0.003
 O1-H1 \\sim O2-H2 \\sim O3-H3A
 with sigma of 0.02
4. Restrained planarity
 C57A, C58A, C59A, C60A, C61A, C62A
 with sigma of 0.1
 C57B, C58B, C59B, C60B, C61B, C62B
 with sigma of 0.1
 C63A, C64A, C65A, C66A, C67A, C68A
 with sigma of 0.1
 C63B, C64B, C65B, C66B, C67B, C68B
 with sigma of 0.1
 C45A, C46A, C47A, C48A, C49A, C50A
 with sigma of 0.1
 C45B, C46B, C47B, C48B, C49B, C50B
 with sigma of 0.1
 C39A, C40A, C41A, C42A, C43A, C44A
 with sigma of 0.1
 C39B, C40B, C41B, C42B, C43B, C44B
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C30A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq,
Uanis(C31A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C56A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C48A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C56A) = Uanis(C56B)
Uanis(C57A) = Uanis(C57B)
Uanis(C58A) = Uanis(C58B)
Uanis(C59A) = Uanis(C59B)
Uanis(C60A) = Uanis(C60B)
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(C67A) = Uanis(C67B)
Uanis(C68A) = Uanis(C68B)
Uanis(C45A) = Uanis(C45B)
Uanis(C46A) = Uanis(C46B)
Uanis(C47A) = Uanis(C47B)
Uanis(C48A) = Uanis(C48B)
Uanis(C49A) = Uanis(C49B)
Uanis(C50A) = Uanis(C50B)
Uanis(C38A) = Uanis(C38B)
Uanis(C39A) = Uanis(C39B)
Uanis(C40A) = Uanis(C40B)
Uanis(C41A) = Uanis(C41B)
Uanis(C42A) = Uanis(C42B)
Uanis(C43A) = Uanis(C43B)
Uanis(C44A) = Uanis(C44B)
Uanis(C28A) = Uanis(C28B)
Uanis(C29A) = Uanis(C29B)
Uanis(C30A) = Uanis(C30B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
6. Others
 Sof(C56B)=Sof(H56B)=Sof(C57B)=Sof(C58B)=Sof(H58B)=Sof(C59B)=Sof(H59B)=
 Sof(C60B)=Sof(H60B)=Sof(C61B)=Sof(H61B)=Sof(C62B)=Sof(H62B)=Sof(C63B)=
 Sof(C64B)=Sof(H64B)=Sof(C65B)=Sof(H65B)=Sof(C66B)=Sof(H66B)=Sof(C67B)=
 Sof(H67B)=Sof(C68B)=Sof(H68B)=1-FVAR(1)
 Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=
 Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=
 Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=
 Sof(H67A)=Sof(C68A)=Sof(H68A)=FVAR(1)
 Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41B)=
 Sof(C42B)=Sof(H42B)=Sof(C43B)=Sof(H43B)=Sof(C44B)=Sof(H44B)=Sof(C45B)=
 Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47B)=Sof(C48B)=Sof(H48B)=Sof(C49B)=
 Sof(H49B)=Sof(C50B)=Sof(H50B)=1-FVAR(2)
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=
 Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=
 Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=
 Sof(H49A)=Sof(C50A)=Sof(H50A)=FVAR(2)
 Sof(H21A)=Sof(C28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=
 Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=1-FVAR(3)
 Sof(H21)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=FVAR(3)
 Fixed Sof: H2(0.5) H3A(0.5) H51A(0.5) H51B(0.5) H51C(0.5) H69A(0.5) H69B(0.5)
 H69C(0.5)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C21(H21), C21(H21A), C38A(H38A), C38B(H38B), C56A(H56A), C56B(H56B)
7.b 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), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A),
 C29B(H29B), C30B(H30B), C31B(H31B), C32B(H32B), C33B(H33B), C36(H36),
 C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A), C44A(H44A), C46A(H46A),
 C47A(H47A), C48A(H48A), C49A(H49A), C50A(H50A), C40B(H40B), C41B(H41B),
 C42B(H42B), C43B(H43B), C44B(H44B), C46B(H46B), C47B(H47B), C48B(H48B),
 C49B(H49B), C50B(H50B), C54(H54), C58A(H58A), C59A(H59A), C60A(H60A),
 C61A(H61A), C62A(H62A), C64A(H64A), C65A(H65A), C66A(H66A), C67A(H67A),
 C68A(H68A), C58B(H58B), C59B(H59B), C60B(H60B), C61B(H61B), C62B(H62B),
 C64B(H64B), C65B(H65B), C66B(H66B), C67B(H67B), C68B(H68B)
7.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C51(H51A,H51B,H51C), C69(H69A,H69B,H69C)
7.d Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O1(H1), O2(H2), O3(H3A)
;
_shelx_res_checksum              55338
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