Reversible trans-to-cis photoisomerization and irreversible photocyclization reactions of a Co-coordinated stilbene derivative on chiral di-β-diketonate lanthanide complexes
Hou, Ziting; Huang, Yanji; Ruan, Yushan; Xu, Han; Tan, Yu; Lin, Li-Rong; Wu, Zhen-yi; RSC Advances 13 (2023) 2269–2282; doi:10.1039/D2RA07133A

data_7246136
_publ_section_title
;
 Reversible trans-to-cis photoisomerization and irreversible
 photocyclization reactions of a Co-coordinated stilbene derivative on
 chiral di-\b-diketonate lanthanide complexes
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2269
_journal_page_last               2282
_journal_paper_doi               10.1039/D2RA07133A
_journal_volume                  13
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C57 H52 F17 N4 O7 Sm, H2 O'
_chemical_formula_sum            'C57 H54 F17 N4 O8 Sm'
_chemical_formula_weight         1396.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-16 deposited with the CCDC.	2023-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.2710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.4870(4)
_cell_length_b                   20.0974(3)
_cell_length_c                   20.6981(3)
_cell_measurement_reflns_used    18167
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      74.4340
_cell_measurement_theta_min      2.2430
_cell_volume                     11647.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.945
_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    -96.00 -14.00   0.50    4.00    --  -43.09 -28.00 -67.00  164
  2  \w    -22.00   3.00   0.50    4.00    --  -43.09  28.00  94.00   50
  3  \w   -170.00 -79.00   0.50   15.00    --  -96.00 -28.00 -67.00  182
  4  \w    126.00 176.00   0.50   15.00    --  109.59  28.00  94.00  100
  5  \w     82.00 107.00   0.50   15.00    --  109.59  28.00  94.00   50
  6  \w    -41.00  35.00   0.50    4.00    --  -43.09  37.00  90.00  152
  7  \w     66.00 124.00   0.50    4.00    --   43.09 178.00 -60.00  116
  8  \w     63.00 110.00   0.50    4.00    --   43.09  28.00  94.00   94
  9  \w     78.00 106.00   0.50    4.00    --   43.09 178.00-120.00   56
 10  \w   -102.00 -48.00   0.50   15.00    --  -96.00  77.00 150.00  108
 11  \w    -70.00 -21.00   0.50   15.00    --  -96.00  61.00-120.00   98
 12  \w    -51.00 -26.00   0.50   15.00    --  -96.00  45.00  90.00   50
 13  \w    -85.00 -31.00   0.50   15.00    --  -96.00 125.00 120.00  108
 14  \w    -57.00 -29.00   0.50   15.00    --  -96.00  61.00 150.00   56
 15  \w    -46.00 -19.00   0.50   15.00    --  -96.00  45.00-120.00   54
 16  \w    -45.00 -19.00   0.50   15.00    --  -96.00  45.00 -90.00   52
 17  \w    -65.00 -21.00   0.50   15.00    --  -96.00  61.00-150.00   88
 18  \w     43.00  70.00   0.50   15.00    --  109.59 -61.00 -60.00   54
 19  \w     63.00 103.00   0.50   15.00    --  109.59 -77.00 150.00   80
 20  \w     41.00  69.00   0.50   15.00    --  109.59 -61.00  60.00   56
 21  \w     37.00 102.00   0.50   15.00    --  109.59 -77.00 -90.00  130
 22  \w     63.00 101.00   0.50   15.00    --  109.59 -94.00 150.00   76
 23  \w     37.00  69.00   0.50   15.00    --  109.59 -61.00 -90.00   64
 24  \w     86.00 156.00   0.50   15.00    --  109.59  45.00  30.00  140
 25  \w     44.00 109.00   0.50   15.00    --  109.59-125.00 150.00  130
;
_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      -0.0194626000
_diffrn_orient_matrix_UB_12      0.0634460000
_diffrn_orient_matrix_UB_13      0.0236668000
_diffrn_orient_matrix_UB_21      -0.0046696000
_diffrn_orient_matrix_UB_22      -0.0376654000
_diffrn_orient_matrix_UB_23      0.0623888000
_diffrn_orient_matrix_UB_31      0.0512729000
_diffrn_orient_matrix_UB_32      0.0207458000
_diffrn_orient_matrix_UB_33      0.0411444000
_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  0.0410
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39113
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.498
_diffrn_reflns_theta_min         2.248
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             5624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 5424 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(3)
_refine_ls_extinction_coef       0.000080(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1926
_refine_ls_number_reflns         18886
_refine_ls_number_restraints     1909
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0873P)^2^+15.0481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.605
_reflns_Friedel_fraction_full    0.678
_reflns_Friedel_fraction_max     0.607
_reflns_number_gt                16396
_reflns_number_total             18886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07133a2.cif
_cod_data_source_block           sm
_cod_database_code               7246136
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Sm C52 F20 N8 O8'
_shelx_estimated_absorpt_t_max   0.674
_shelx_estimated_absorpt_t_min   0.279
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C62-C63 = C44A-C43A
 1.51 with sigma of 0.01
 C62-C83 = C44A-C45A
 1.51 with sigma of 0.01
 F13A-C45A = F12A-C45A = F14A-C45A = F27-C83 = F39-C83 = F37-C83
 1.35 with sigma of 0.01
 O2-HWB
 2.59 with sigma of 0.01
 HWA-O7
 2.035 with sigma of 0.01
 F14-C45 \\sim F12-C45 \\sim F13-C45
 with sigma of 0.01
 O5A-C46A \\sim O5A-C59
 with sigma of 0.02
 F14A-C44A \\sim F37-C62
 with sigma of 0.04
 O4A-C42A \\sim O4A-C66
 with sigma of 0.02
 F8A-C43A \\sim F32-C63
 with sigma of 0.02
 F10A-C45A \\sim F40-C83
 with sigma of 0.04
 F13A-F12A \\sim F39-F27
 with sigma of 0.04
 C55A-C54A \\sim C60-C67
 with sigma of 0.04
 C46A-C47A \\sim C59-C64
 with sigma of 0.02
 C50A-C48A \\sim C65-C58
 with sigma of 0.04
 C46A-C51A \\sim C59-C93A
 with sigma of 0.02
 C47A-C42A \\sim C64-C66
 with sigma of 0.02
 C42A-C48A \\sim C66-C58
 with sigma of 0.04
 C47A-C48A \\sim C64-C58
 with sigma of 0.02
 F11A-C45A \\sim F19-C83
 with sigma of 0.04
 F9A-C43A \\sim F35-C63
 with sigma of 0.02
 C53A-C50A \\sim C89A-C65
 with sigma of 0.04
 F10A-C44A \\sim F40-C62
 with sigma of 0.02
 C42A-C43A \\sim C66-C63
 with sigma of 0.02
 F10A-F11A \\sim F40-F19
 with sigma of 0.04
 F14A-C45A \\sim F37-C83
 with sigma of 0.02
 F11A-C44A \\sim F19-C62
 with sigma of 0.02
 C43A-C45A \\sim C63-C83
 with sigma of 0.04
 F13A-C45A \\sim F39-C83
 with sigma of 0.02
 C55A-C51A \\sim C60-C93A
 with sigma of 0.04
 C43A-C44A \\sim C63-C62
 with sigma of 0.02
 C51A-C54A \\sim C93A-C67
 with sigma of 0.04
 C52A-C50A \\sim C61-C65
 with sigma of 0.04
 C44A-C45A \\sim C62-C83
 with sigma of 0.02
 C55A-C53A \\sim C60-C89A
 with sigma of 0.02
 F9A-C44A \\sim F35-C62
 with sigma of 0.04
 F10A-C43A \\sim F40-C63
 with sigma of 0.04
 C53A-C51A \\sim C89A-C93A
 with sigma of 0.02
 C42A-C44A \\sim C66-C62
 with sigma of 0.04
 C53A-C48A \\sim C89A-C58
 with sigma of 0.02
 C53A-C54A \\sim C89A-C67
 with sigma of 0.02
 F14A-F13A \\sim F37-F39
 with sigma of 0.04
 F14A-F12A \\sim F37-F27
 with sigma of 0.04
 F11A-C43A \\sim F19-C63
 with sigma of 0.04
 C51A-C52A \\sim C93A-C61
 with sigma of 0.02
 C51A-C50A \\sim C93A-C65
 with sigma of 0.02
 F13A-C44A \\sim F39-C62
 with sigma of 0.04
 F12A-C45A \\sim F27-C83
 with sigma of 0.02
 C50A-C49A \\sim C65-C115
 with sigma of 0.02
 C48A-C49A \\sim C58-C115
 with sigma of 0.02
 O5A-C47A \\sim O5A-C64
 with sigma of 0.04
 C44A-F12A \\sim C62-F27
 with sigma of 0.04
 O5A-C51A \\sim O5A-C93A
 with sigma of 0.04
 O4A-C47A \\sim O4A-C64
 with sigma of 0.04
 O4A-C43A \\sim O4A-C63
 with sigma of 0.04
 C55A-C48A \\sim C60-C58
 with sigma of 0.04
 F8A-F9A \\sim F32-F35
 with sigma of 0.04
 F8A-C42A \\sim F32-C66
 with sigma of 0.04
 C53A-C52A \\sim C89A-C61
 with sigma of 0.04
 F8A-C44A \\sim F32-C62
 with sigma of 0.04
 C53A-C49A \\sim C89A-C115
 with sigma of 0.04
 C51A-C48A \\sim C93A-C58
 with sigma of 0.04
 C46A-C42A \\sim C59-C66
 with sigma of 0.04
 C51A-C49A \\sim C93A-C115
 with sigma of 0.04
 C46A-C53A \\sim C59-C89A
 with sigma of 0.04
 C46A-C52A \\sim C59-C61
 with sigma of 0.04
 C46A-C50A \\sim C59-C65
 with sigma of 0.04
 C48A-C54A \\sim C58-C67
 with sigma of 0.04
 C46A-C48A \\sim C59-C58
 with sigma of 0.04
 C47A-C43A \\sim C64-C63
 with sigma of 0.04
 C47A-C53A \\sim C64-C89A
 with sigma of 0.04
 C47A-C51A \\sim C64-C93A
 with sigma of 0.04
 C47A-C49A \\sim C64-C115
 with sigma of 0.04
 F9A-C42A \\sim F35-C66
 with sigma of 0.04
 F11-C44 \\sim F41-C116
 with sigma of 0.02
 F9-C42 \\sim F43-C73A
 with sigma of 0.04
 F13-C44 \\sim F47-C116
 with sigma of 0.04
 F12-F14 \\sim F23-F29
 with sigma of 0.04
 F14-C44 \\sim F29-C116
 with sigma of 0.04
 C46-C43 \\sim C46-C91A
 with sigma of 0.04
 F9-C43 \\sim F43-C91A
 with sigma of 0.02
 F12-C45 \\sim F23-C68
 with sigma of 0.02
 O4-C42 \\sim O4-C73A
 with sigma of 0.02
 F14-C45 \\sim F29-C68
 with sigma of 0.02
 F12-C44 \\sim F23-C116
 with sigma of 0.04
 C42-C46 \\sim C73A-C46
 with sigma of 0.02
 C42-C43 \\sim C73A-C91A
 with sigma of 0.02
 C43-C44 \\sim C91A-C116
 with sigma of 0.02
 F13-C45 \\sim F47-C68
 with sigma of 0.02
 C44-C45 \\sim C116-C68
 with sigma of 0.02
 F12-F13 \\sim F23-F47
 with sigma of 0.04
 F14-F13 \\sim F29-F47
 with sigma of 0.04
 O4-C43 \\sim O4-C91A
 with sigma of 0.04
 F11-F10 \\sim F41-F45
 with sigma of 0.04
 F11-C43 \\sim F41-C91A
 with sigma of 0.04
 C42-C44 \\sim C73A-C116
 with sigma of 0.04
 F11-C45 \\sim F41-C68
 with sigma of 0.04
 C43-C45 \\sim C91A-C68
 with sigma of 0.04
 F8-F9 \\sim F21-F43
 with sigma of 0.04
 F8-C42 \\sim F21-C73A
 with sigma of 0.04
 F8-C44 \\sim F21-C116
 with sigma of 0.04
 F10-C43 \\sim F45-C91A
 with sigma of 0.04
 F10-C45 \\sim F45-C68
 with sigma of 0.04
 F8-C43 \\sim F21-C91A
 with sigma of 0.02
 F9-C44 \\sim F43-C116
 with sigma of 0.04
 F10-C44 \\sim F45-C116
 with sigma of 0.02
 F17A-C57A \\sim F25-C57A
 with sigma of 0.02
 F4-C30 \\sim F36A-C30
 with sigma of 0.02
 C57A-F16A \\sim C57A-F49
 with sigma of 0.02
 F3-C30 \\sim F30A-C30
 with sigma of 0.02
 F15A-C57A \\sim F30-C57A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4A \\sim F8A \\sim C47A \\sim F9A \\sim F10A \\sim C42A \\sim F14A \\sim F11A
\\sim F13A \\sim C43A \\sim C44A \\sim C53A \\sim F12A \\sim C50A \\sim C48A
\\sim C49A \\sim C45A \\sim C58 \\sim C115 \\sim C64 \\sim F32 \\sim F35 \\sim
F40 \\sim C66 \\sim F37 \\sim F19 \\sim F39 \\sim C63 \\sim C62 \\sim F27 \\sim
C83 \\sim O5A \\sim C46A \\sim C55A \\sim C51A \\sim C52A \\sim C54A \\sim C60
\\sim C89A \\sim C93A \\sim C65 \\sim C67 \\sim C59 \\sim C61 \\sim H11: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F11 \\sim F8 \\sim F10 \\sim F9 \\sim F12 \\sim F14 \\sim C43 \\sim F13 \\sim
C44 \\sim C45 \\sim F41 \\sim F21 \\sim F43 \\sim F29 \\sim C91A \\sim C116
\\sim C68 \\sim F45 \\sim F23 \\sim F47 \\sim C42 \\sim C73A \\sim O4: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F17A \\sim F15A \\sim C57A \\sim F16A \\sim F30 \\sim F49 \\sim F25: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F7 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim C30 \\sim C31 \\sim F30A \\sim
F36A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
4. Rigid body (RIGU) restrains
 F8A, C46A, C47A, F10A, F14A, F11A, F13A, C43A, C44A, C55A, C53A, C51A, C52A,
 F12A, C50A, C48A, C54A, C49A, C45A, C60, C89A, C93A, C61, C65, C58, C67, C115,
 C59, C64, F40, F37, C63, C62, F27, C83, O4A, F9A, C42A, F32, F35, C66, F19,
 F39, O5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F11, F8, F10, F9, F12, F14, C43, F13, C44, C45, F41, F21, F43, F29, C91A,
 C116, C68, F45, F23, F47, C42, C73A, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C60)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C89A)=Sof(C93A)=Sof(C61)=Sof(H47D)=
 Sof(H47E)=Sof(H47F)=Sof(C65)=Sof(H51C)=Sof(H51D)=Sof(C58)=Sof(H13A)=Sof(C67)=
 Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C115)=Sof(H11G)=Sof(H11H)=Sof(C59)=Sof(C64)=
 Sof(F32)=Sof(F35)=Sof(F40)=Sof(C66)=Sof(F37)=Sof(F19)=Sof(F39)=Sof(C63)=
 Sof(C62)=Sof(F27)=Sof(C83)=1-FVAR(1)
 Sof(F8A)=Sof(C46A)=Sof(C47A)=Sof(F9A)=Sof(F10A)=Sof(C42A)=Sof(F14A)=Sof(F11A)=
 Sof(F13A)=Sof(C43A)=Sof(C44A)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=
 Sof(C53A)=Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(F12A)=
 Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C48A)=Sof(H48A)=Sof(C54A)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C45A)=FVAR(1)
 Sof(F41)=Sof(F21)=Sof(F43)=Sof(F29)=Sof(C73A)=Sof(C91A)=Sof(C116)=Sof(C68)=
 Sof(F45)=Sof(F23)=Sof(F47)=1-FVAR(2)
 Sof(F11)=Sof(F8)=Sof(F10)=Sof(F9)=Sof(F12)=Sof(F14)=Sof(C42)=Sof(C43)=
 Sof(F13)=Sof(C44)=Sof(C45)=FVAR(2)
 Sof(F30)=Sof(F49)=Sof(F25)=1-FVAR(3)
 Sof(F17A)=Sof(F15A)=Sof(F16A)=FVAR(3)
 Sof(F30A)=Sof(F36A)=1-FVAR(4)
 Sof(F3)=Sof(F4)=FVAR(4)
6.a Free rotating group:
 OWA(HWAA,HWAB), OW(HWA,HWB)
6.b Ternary CH refined with riding coordinates:
 C34A(H34C), C36(H36), C51(H51), C48A(H48A), C58(H13A)
6.c Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C21A(H21A,H21B), C16(H16A,H16B), C35A(H35C,H35D), C22(H22A,
 H22B), C22A(H22C,H22D), C49(H49A,H49B), C36A(H36A,H36B), C50(H50A,H50B),
 C50A(H50C,H50D), C35(H35A,H35B), C49A(H49C,H49D), C65(H51C,H51D), C115(H11G,
 H11H)
6.d Aromatic/amide H refined with riding coordinates:
 C13A(H13B), N4(H4), C1(H1), C20(H20), C10(H10), N4A(H4A), C21(H21),
 C17A(H17A), C24A(H24A), C7A(H7A), C11(H11), C8(H8), C14A(H14A), C3A(H3A),
 C5A(H5A), C19A(H19A), C16A(H16C), C25A(H25A), C14(H14), C18A(H18A), C2(H2),
 C25(H25), C18(H18), C27A(H27A), C24(H24), C2A(H2A), C27(H27), C19(H19),
 C11A(H11A), C8A(H8A), C7(H7), C6A(H6A), C3(H3), C5(H5), C6(H6), C26(H26),
 C10A(H10A), C26A(H26A), C1A(H1A), C13(H13)
6.e Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F), C54(H54A,H54B,H54C), C53(H53A,H53B,
 H53C), C39(H39A,H39B,H39C), C55(H55A,H55B,H55C), C55A(H55D,H55E,H55F),
 C52A(H52A,H52B,H52C), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C40(H40A,
 H40B,H40C), C54A(H54D,H54E,H54F), C60(H11D,H11E,H11F), C61(H47D,H47E,H47F),
 C67(H53D,H53E,H53F)
;
_shelx_res_checksum              68425
_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 2.241
_oxdiff_exptl_absorpt_empirical_full_min 0.613