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_7246137
_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 Eu F17 N4 O7, H2 O'
_chemical_formula_sum            'C57 H54 Eu F17 N4 O8'
_chemical_formula_weight         1398.00
_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                 108.2510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.4616(2)
_cell_length_b                   20.06330(10)
_cell_length_c                   20.69660(10)
_cell_measurement_reflns_used    43798
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.0540
_cell_measurement_theta_min      2.2260
_cell_volume                     11618.26(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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      100.00(10)
_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 0.981
_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   -117.00 -52.00   0.50    1.00    --  -43.09-159.00  25.00  130
  2  \w    -70.00 -45.00   0.50    1.00    --  -43.09 118.00 -95.00   50
  3  \w    -95.00 -70.00   0.50    1.00    --  -43.09 159.00  57.00   50
  4  \w     84.00 112.00   0.50    1.00    --   43.09-159.00  25.00   56
  5  \w     59.00  90.00   0.50    1.00    --   43.09-118.00 178.00   62
  6  \w     71.00 115.00   0.50    1.00    --   43.09 159.00  57.00   88
  7  \w    -84.00 -53.00   0.50    4.00    --  -96.00 118.00 -95.00   62
  8  \w   -106.00 -70.00   0.50    4.00    --  -96.00 159.00  57.00   72
  9  \w   -130.00 -86.00   0.50    4.00    --  -96.00-118.00 178.00   88
 10  \w     50.00  84.00   0.50    4.00    --  109.59-159.00  25.00   68
 11  \w     92.00 117.00   0.50    4.00    --  109.59 159.00  57.00   50
 12  \w     97.00 143.00   0.50    4.00    --  109.59 118.00 -95.00   92
 13  \w     64.00 112.00   0.50    4.00    --  109.59-118.00 178.00   96
 14  \w     89.00 140.00   0.50    4.00    --  109.59-159.00  25.00  102
 15  \w   -122.00 -39.00   0.50    1.00    --  -43.09-178.00-120.00  166
 16  \w      9.00  36.00   0.50    1.00    --  -43.09  19.00-180.00   54
 17  \w    -41.00   7.00   0.50    1.00    --  -43.09  37.00-180.00   96
 18  \w    -25.00  21.00   0.50    1.00    --  -43.09  19.00-120.00   92
 19  \w     12.00  37.00   0.50    1.00    --  -43.09  37.00-180.00   50
 20  \w    -24.00   6.00   0.50    1.00    --  -43.09  19.00  90.00   60
 21  \w    -36.00  25.00   0.50    1.00    --   43.09 -19.00-180.00  122
 22  \w    -37.00  26.00   0.50    1.00    --   43.09 -19.00  30.00  126
 23  \w    -51.00 -19.00   0.50    4.00    --  -96.00  45.00  30.00   64
 24  \w   -154.00-127.00   0.50    4.00    --  -96.00 -61.00  90.00   54
 25  \w    -45.00 -19.00   0.50    4.00    --  -96.00  45.00  60.00   52
 26  \w    -52.00 -25.00   0.50    4.00    --  -96.00  61.00  60.00   54
 27  \w    -61.00 -34.00   0.50    4.00    --  -96.00 125.00 -30.00   54
 28  \w    -50.00 -20.00   0.50    4.00    --  -96.00  45.00 -60.00   60
 29  \w    -64.00 -21.00   0.50    4.00    --  -96.00  61.00 -60.00   86
 30  \w    -50.00 -21.00   0.50    4.00    --  -96.00  45.00-150.00   58
 31  \w    -47.00 -20.00   0.50    4.00    --  -96.00  45.00  90.00   54
 32  \w    -50.00 -20.00   0.50    4.00    --  -96.00  45.00-180.00   60
 33  \w    -70.00 -32.00   0.50    4.00    --  -96.00  61.00 -90.00   76
 34  \w   -117.00 -71.00   0.50    4.00    --  -96.00 -61.00  90.00   92
 35  \w    -49.00 -19.00   0.50    4.00    --  -96.00  45.00   0.00   60
 36  \w    -71.00 -22.00   0.50    4.00    --  -96.00  61.00 120.00   98
 37  \w   -103.00 -78.00   0.50    4.00    --  -96.00-159.00  25.00   50
 38  \w    -51.00 -26.00   0.50    4.00    --  -96.00  45.00 120.00   50
 39  \w     79.00 105.00   0.50    4.00    --  109.59-125.00  60.00   52
 40  \w     37.00  74.00   0.50    4.00    --  109.59-125.00  60.00   74
 41  \w     83.00 177.00   0.50    4.00    --  109.59  30.00 150.00  188
 42  \w     40.00  70.00   0.50    4.00    --  109.59 -61.00 -60.00   60
 43  \w     73.00 103.00   0.50    4.00    --  109.59 -94.00-180.00   60
 44  \w    105.00 133.00   0.50    4.00    --  109.59 125.00   0.00   56
 45  \w     39.00  69.00   0.50    4.00    --  109.59 -94.00-180.00   60
 46  \w     43.00  87.00   0.50    4.00    --  109.59 -77.00-180.00   88
 47  \w     83.00 115.00   0.50    4.00    --  109.59-125.00-180.00   64
 48  \w     38.00  71.00   0.50    4.00    --  109.59 -61.00-120.00   66
 49  \w     89.00 115.00   0.50    4.00    --  109.59-125.00 -90.00   52
 50  \w    109.00 178.00   0.50    4.00    --  109.59  30.00   0.00  138
 51  \w     80.00 106.00   0.50    4.00    --  109.59 -94.00   0.00   52
 52  \w    144.00 172.00   0.50    4.00    --  109.59 125.00 120.00   56
 53  \w     43.00  68.00   0.50    4.00    --  109.59 -94.00   0.00   50
 54  \w     60.00 103.00   0.50    4.00    --  109.59 -77.00  90.00   86
 55  \w     95.00 122.00   0.50    4.00    --  109.59 125.00 120.00   54
 56  \w     37.00  64.00   0.50    4.00    --  109.59 -61.00-180.00   54
 57  \w     85.00 178.00   0.50    4.00    --  109.59  45.00  60.00  186
 58  \w     68.00 105.00   0.50    4.00    --  109.59 -77.00   0.00   74
 59  \w     79.00 113.00   0.50    4.00    --  109.59-125.00 120.00   68
 60  \w    137.00 173.00   0.50    4.00    --  109.59 125.00   0.00   72
 61  \w     46.00  73.00   0.50    4.00    --  109.59-125.00 120.00   54
;
_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      0.0133678000
_diffrn_orient_matrix_UB_12      0.0570518000
_diffrn_orient_matrix_UB_13      0.0523902000
_diffrn_orient_matrix_UB_21      -0.0040176000
_diffrn_orient_matrix_UB_22      0.0503059000
_diffrn_orient_matrix_UB_23      -0.0577803000
_diffrn_orient_matrix_UB_31      -0.0532433000
_diffrn_orient_matrix_UB_32      0.0105868000
_diffrn_orient_matrix_UB_33      -0.0078615000
_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  0.0456
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77294
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.310
_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    8.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       block
_exptl_crystal_F_000             5632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 9442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0046(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1906
_refine_ls_number_reflns         22961
_refine_ls_number_restraints     1263
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0693P)^2^+19.4375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                21737
_reflns_number_total             22961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07133a2.cif
_cod_data_source_block           1
_cod_database_code               7246137
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C57H54F17EuN4O8
_shelx_estimated_absorpt_t_max   0.476
_shelx_estimated_absorpt_t_min   0.179
_reflns_odcompleteness_completeness 99.97
_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
 F14A-C45A = F13A-C45A = F12A-C45A
 1.33 with sigma of 0.01
 C45A-C44A = C66-C65
 1.54 with sigma of 0.01
 C65-C59 = C44A-C43A
 1.53 with sigma of 0.01
 O2-HWB
 2.38 with sigma of 0.01
 C55-C48 \\sim C95-C72
 with sigma of 0.04
 C47-C55 \\sim C114-C95
 with sigma of 0.02
 C46-C55 \\sim C46-C95
 with sigma of 0.04
 F8-C43 \\sim F24A-C61A
 with sigma of 0.02
 F13-C44 \\sim F31A-C58
 with sigma of 0.04
 C55-C52 \\sim C95-C60
 with sigma of 0.04
 F11-C43 \\sim F18-C61A
 with sigma of 0.04
 C46-C50 \\sim C46-C62
 with sigma of 0.04
 O4-C42 \\sim O4-C91A
 with sigma of 0.02
 C47-C50 \\sim C114-C62
 with sigma of 0.04
 F9-C43 \\sim F30-C61A
 with sigma of 0.02
 C43-C51 \\sim C61A-C69A
 with sigma of 0.04
 F14-C45 \\sim F19-C64
 with sigma of 0.02
 C51-C52 \\sim C69A-C60
 with sigma of 0.04
 F10-C44 \\sim F27A-C58
 with sigma of 0.02
 C42-C50 \\sim C91A-C62
 with sigma of 0.04
 F11-C44 \\sim F18-C58
 with sigma of 0.02
 C43-C42 \\sim C61A-C91A
 with sigma of 0.02
 C52-C49 \\sim C60-C61
 with sigma of 0.04
 C43-C44 \\sim C61A-C58
 with sigma of 0.02
 C53-C52 \\sim C65A-C60
 with sigma of 0.02
 C53-C50 \\sim C65A-C62
 with sigma of 0.04
 C51-C46 \\sim C69A-C46
 with sigma of 0.02
 C46-C42 \\sim C46-C91A
 with sigma of 0.04
 C51-C42 \\sim C69A-C91A
 with sigma of 0.02
 C46-C48 \\sim C46-C72
 with sigma of 0.04
 C51-C50 \\sim C69A-C62
 with sigma of 0.02
 C46-C47 \\sim C46-C114
 with sigma of 0.02
 F13-C45 \\sim F31A-C64
 with sigma of 0.02
 F12-C44 \\sim F20-C58
 with sigma of 0.04
 C47-C49 \\sim C114-C61
 with sigma of 0.04
 C45-F12 \\sim C64-F20
 with sigma of 0.02
 C50-C54 \\sim C62-C1B
 with sigma of 0.04
 C45-C44 \\sim C64-C58
 with sigma of 0.02
 C57-F15 \\sim C57-F29A
 with sigma of 0.02
 F10-C45 \\sim F27A-C64
 with sigma of 0.04
 F11-C45 \\sim F18-C64
 with sigma of 0.04
 C47-C52 \\sim C114-C60
 with sigma of 0.02
 C47-C48 \\sim C114-C72
 with sigma of 0.02
 C43-C45 \\sim C61A-C64
 with sigma of 0.04
 C53-C47 \\sim C65A-C114
 with sigma of 0.04
 C50-C52 \\sim C62-C60
 with sigma of 0.02
 C53-C54 \\sim C65A-C1B
 with sigma of 0.04
 C50-C49 \\sim C62-C61
 with sigma of 0.02
 C51-C49 \\sim C69A-C61
 with sigma of 0.04
 C52-C54 \\sim C60-C1B
 with sigma of 0.02
 C48-C49 \\sim C72-C61
 with sigma of 0.02
 C46-C52 \\sim C46-C60
 with sigma of 0.04
 F8-F9 \\sim F24A-F30
 with sigma of 0.04
 C42-C44 \\sim C91A-C58
 with sigma of 0.04
 F8-C42 \\sim F24A-C91A
 with sigma of 0.04
 F8-C44 \\sim F24A-C58
 with sigma of 0.04
 F13-F12 \\sim F31A-F20
 with sigma of 0.04
 O4-C43 \\sim O4-C61A
 with sigma of 0.04
 O4-C51 \\sim O4-C69A
 with sigma of 0.04
 F9-C42 \\sim F30-C91A
 with sigma of 0.04
 C47-C54 \\sim C114-C1B
 with sigma of 0.04
 F9-C44 \\sim F30-C58
 with sigma of 0.04
 F14-F13 \\sim F19-F31A
 with sigma of 0.04
 C50-C48 \\sim C62-C72
 with sigma of 0.04
 F14-F12 \\sim F19-F20
 with sigma of 0.04
 C52-C48 \\sim C60-C72
 with sigma of 0.04
 F14-C44 \\sim F19-C58
 with sigma of 0.04
 F17-C57 \\sim F28A-C57
 with sigma of 0.02
 C57-F16 \\sim C57-F33A
 with sigma of 0.02
 F10-F11 \\sim F27A-F18
 with sigma of 0.04
 F10-C43 \\sim F27A-C61A
 with sigma of 0.04
 F10A-C44A \\sim F26-C65
 with sigma of 0.02
 F11A-C43A \\sim F23A-C59
 with sigma of 0.04
 C42A-C44A \\sim C42A-C65
 with sigma of 0.04
 F9A-C43A \\sim F32A-C59
 with sigma of 0.02
 F13A-C44A \\sim F19A-C65
 with sigma of 0.04
 F12A-C44A \\sim F25A-C65
 with sigma of 0.04
 F13A-C45A \\sim F19A-C66
 with sigma of 0.02
 F8A-C43A \\sim F24-C59
 with sigma of 0.02
 F11A-C44A \\sim F23A-C65
 with sigma of 0.02
 F13A-F12A \\sim F19A-F25A
 with sigma of 0.04
 C42A-C43A \\sim C42A-C59
 with sigma of 0.02
 C43A-C44A \\sim C59-C65
 with sigma of 0.02
 F8A-C44A \\sim F24-C65
 with sigma of 0.04
 F14A-C45A \\sim F21-C66
 with sigma of 0.02
 F12A-C45A \\sim F25A-C66
 with sigma of 0.02
 F13A-F14A \\sim F19A-F21
 with sigma of 0.04
 C44A-C45A \\sim C65-C66
 with sigma of 0.02
 F11A-C45A \\sim F23A-C66
 with sigma of 0.04
 F12A-F14A \\sim F25A-F21
 with sigma of 0.04
 F10A-F11A \\sim F26-F23A
 with sigma of 0.04
 C43A-C45A \\sim C59-C66
 with sigma of 0.04
 F10A-C43A \\sim F26-C59
 with sigma of 0.04
 F14A-C44A \\sim F21-C65
 with sigma of 0.04
 F10A-C45A \\sim F26-C66
 with sigma of 0.04
 F9A-F8A \\sim F32A-F24
 with sigma of 0.04
 F9A-C42A \\sim F32A-C42A
 with sigma of 0.04
 F9A-C44A \\sim F32A-C65
 with sigma of 0.04
 F8A-C42A \\sim F24-C42A
 with sigma of 0.04
 F3A-C30A \\sim F30A-C30A
 with sigma of 0.02
 F4A-C30A \\sim F22-C30A
 with sigma of 0.02
3. Rigid bond restraints
 F10A, F9A, F8A, F13A, F11A, F12A, C43A, F14A, C44A, C45A, F32A, C59, F24, C65,
  F23A, F26, C66, F19A, F25A, F21, C42A, O4A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
F8 \\sim F9 \\sim F14 \\sim F10 \\sim C43 \\sim F13 \\sim C45 \\sim F12 \\sim
C44 \\sim C49 \\sim C62 \\sim C61 \\sim F30 \\sim F19 \\sim F27A \\sim C61A
\\sim F31A \\sim C64 \\sim C58 \\sim F18 \\sim F24A \\sim F20 \\sim F11 \\sim
C51 \\sim C42 \\sim C47 \\sim C50 \\sim C48 \\sim C72 \\sim C91A \\sim C69A
\\sim O4 \\sim C53 \\sim C46 \\sim C55 \\sim C52 \\sim C54 \\sim C65A \\sim C60
\\sim C114 \\sim C95 \\sim C1B \\sim O5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O7 \\sim F17 \\sim O6 \\sim C56 \\sim C57 \\sim F15 \\sim F16 \\sim F28A \\sim
F29A \\sim F33A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F10A \\sim F9A \\sim F8A \\sim F13A \\sim F11A \\sim F12A \\sim C43A \\sim F14A
\\sim C44A \\sim C45A \\sim F32A \\sim C59 \\sim F24 \\sim C65 \\sim F23A \\sim
F26 \\sim C66 \\sim F19A \\sim F25A \\sim F21 \\sim O4A \\sim C42A \\sim C51A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F22) \\sim Ueq, Uanis(F4A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C62)=Sof(H13A)=Sof(C60)=Sof(C72)=
 Sof(H7AA)=Sof(H7AB)=Sof(C61)=Sof(H57C)=Sof(H57D)=Sof(C114)=Sof(C95)=Sof(H1AA)=
 Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(F24A)=Sof(F30)=
 Sof(F19)=Sof(F27A)=Sof(C61A)=Sof(F31A)=Sof(C64)=Sof(F20)=Sof(C58)=Sof(F18)=
 Sof(C91A)=Sof(C69A)=1-FVAR(1)
 Sof(F8)=Sof(F9)=Sof(F14)=Sof(F10)=Sof(F11)=Sof(C43)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=Sof(C51)=Sof(C42)=Sof(F13)=Sof(C45)=Sof(F12)=Sof(C47)=
 Sof(C44)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C50)=Sof(H50)=Sof(C52)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C49)=
 Sof(H49A)=Sof(H49B)=FVAR(1)
 Sof(F28A)=Sof(F29A)=Sof(F33A)=1-FVAR(2)
 Sof(F17)=Sof(F15)=Sof(F16)=FVAR(2)
 Sof(F32A)=Sof(C59)=Sof(F24)=Sof(C65)=Sof(F23A)=Sof(F26)=Sof(C66)=Sof(F19A)=
 Sof(F25A)=Sof(F21)=1-FVAR(3)
 Sof(F10A)=Sof(F9A)=Sof(F8A)=Sof(F13A)=Sof(F11A)=Sof(F12A)=Sof(C43A)=Sof(F14A)=
 Sof(C44A)=Sof(C45A)=FVAR(3)
 Sof(F30A)=Sof(F22)=1-FVAR(4)
 Sof(F3A)=Sof(F4A)=FVAR(4)
6.a Free rotating group:
 OW(HWA,HWB), OWA(HWAA,HWAB)
6.b Ternary CH refined with riding coordinates:
 C36(H36), C36A(H36A), C50A(H50A), C50(H50), C62(H13A)
6.c Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C22A(H22C,H22D), C34A(H34C,H34D), C22(H22A,H22B), C34(H34A,
 H34B), C35(H35A,H35B), C48A(H48C,H48D), C16(H16A,H16B), C35A(H35C,H35D),
 C49A(H49C,H49D), C48(H48A,H48B), C49(H49A,H49B), C72(H7AA,H7AB), C61(H57C,H57D)
6.d Me refined with riding coordinates:
 C95(H1AA,H1AB,H1AC)
6.e Aromatic/amide H refined with riding coordinates:
 N4A(H4A), C1A(H1A), C17A(H17A), C24A(H24A), C13A(H13B), C11A(H11A),
 C19A(H19A), C16A(H16C), C10A(H10A), C3(H3), C27(H27), C18(H18), C14A(H14A),
 N4(H4), C2A(H2A), C20(H20), C7(H7), C2(H2), C8(H8), C25(H25), C26(H26),
 C7A(H7A), C3A(H3A), C5(H5), C8A(H8A), C6A(H6A), C14(H14), C10(H10), C26A(H26A),
  C18A(H18A), C13(H13), C21(H21), C27A(H27A), C24(H24), C5A(H5A), C11(H11),
 C25A(H25A), C19(H19), C6(H6), C1(H1)
6.f Idealised Me refined as rotating group:
 C54A(H54D,H54E,H54F), C41A(H41D,H41E,H41F), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C53A(H53D,H53E,H53F), C53(H53A,H53B,H53C), C39(H39A,H39B,H39C),
 C55A(H55D,H55E,H55F), C39A(H39D,H39E,H39F), C55(H55A,H55B,H55C), C40A(H40D,
 H40E,H40F), C54(H54A,H54B,H54C), C65A(H65D,H65E,H65F), C1B(H1BA,H1BB,H1BC)
;
_shelx_res_checksum              29369
_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 2.188
_oxdiff_exptl_absorpt_empirical_full_min 0.604