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_7246134
_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 La N4 O7, H2 O'
_chemical_formula_sum            'C57 H54 F17 La N4 O8'
_chemical_formula_weight         1384.95
_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             2022-07-18
_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                 108.4330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.7748(2)
_cell_length_b                   20.12970(10)
_cell_length_c                   20.66980(10)
_cell_measurement_reflns_used    58504
_cell_measurement_temperature    100.0(9)
_cell_measurement_theta_max      75.1850
_cell_measurement_theta_min      2.2430
_cell_volume                     11753.00(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      100.0(9)
_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 0.970
_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    -35.00  32.00   0.50    0.30    --   43.34 -37.00  60.00  134
  2  \w    -23.00  66.00   0.50    0.30    --   43.34 -57.00 120.00  178
  3  \w     85.00 129.00   0.50    1.00    --  109.59  61.00   0.00   88
  4  \w    115.00 140.00   0.50    1.00    --  109.59 110.00 171.00   50
  5  \w    -57.00 -27.00   0.50    1.00    --  -96.00  61.00   0.00   60
  6  \w    -49.00 -20.00   0.50    1.00    --  -96.00  45.00   0.00   58
  7  \w    -51.00 -19.00   0.50    1.00    --  -96.00  45.00 -60.00   64
  8  \w    -50.00 -19.00   0.50    1.00    --  -96.00  45.00 -90.00   62
  9  \w    -33.00   3.00   0.50    0.30    --  -43.34  57.00 -90.00   72
 10  \w    -65.00 -39.00   0.50    0.30    --  -43.34  57.00 -90.00   52
 11  \w    -49.00 -19.00   0.50    1.00    --  -96.00  45.00  30.00   60
 12  \w    -45.00 -20.00   0.50    1.00    --  -96.00  45.00  60.00   50
 13  \w    -51.00 -25.00   0.50    1.00    --  -96.00  45.00  90.00   52
 14  \w    -51.00 -20.00   0.50    1.00    --  -96.00  45.00 -30.00   62
 15  \w    -50.00 -22.00   0.50    1.00    --  -96.00  45.00-150.00   56
 16  \w    -51.00 -24.00   0.50    1.00    --  -96.00  45.00 120.00   54
 17  \w    -48.00 -20.00   0.50    1.00    --  -96.00  45.00 150.00   56
 18  \w    -86.00 -57.00   0.50    1.00    --  -96.00 110.00 171.00   58
 19  \w    -74.00 -22.00   0.50    1.00    --  -96.00 125.00 120.00  104
 20  \w    -51.00 -24.00   0.50    1.00    --  -96.00 110.00 171.00   54
 21  \w    -83.00 -55.00   0.50    0.30    --  -43.34 110.00 171.00   56
 22  \w    -89.00 -53.00   0.50    1.00    --  -96.00 125.00 -30.00   72
 23  \w   -172.00-105.00   0.50    1.00    --  -96.00 -45.00-120.00  134
 24  \w   -158.00 -70.00   0.50    1.00    --  -96.00 -45.00 -90.00  176
 25  \w   -117.00 -12.00   0.50    0.30    --  -43.34 -77.00-120.00  210
 26  \w   -129.00 -82.00   0.50    1.00    --  -96.00 -77.00   0.00   94
 27  \w   -167.00-136.00   0.50    1.00    --  -96.00 -77.00   0.00   62
 28  \w   -169.00-100.00   0.50    1.00    --  -96.00 -94.00 -30.00  138
 29  \w   -151.00-126.00   0.50    1.00    --  -96.00-110.00  76.00   50
 30  \w   -118.00 -77.00   0.50    0.30    --  -43.34-125.00-180.00   82
 31  \w   -118.00 -71.00   0.50    0.30    --  -43.34-125.00-150.00   94
 32  \w   -109.00 -70.00   0.50    0.30    --  -43.34-125.00-120.00   78
 33  \w     38.00  63.00   0.50    1.00    --  109.59 -61.00 -30.00   50
 34  \w     39.00  98.00   0.50    1.00    --  109.59 -77.00-120.00  118
 35  \w     37.00  69.00   0.50    1.00    --  109.59 -61.00-120.00   64
 36  \w     43.00  71.00   0.50    1.00    --  109.59 -61.00 -90.00   56
 37  \w     45.00  70.00   0.50    1.00    --  109.59 -61.00  90.00   50
 38  \w     37.00  71.00   0.50    1.00    --  109.59 -61.00 120.00   68
 39  \w     80.00 107.00   0.50    1.00    --  109.59 -94.00  90.00   54
 40  \w     36.00 115.00   0.50    1.00    --  109.59-125.00  60.00  158
 41  \w     88.00 116.00   0.50    1.00    --  109.59-125.00 -60.00   56
 42  \w     65.00 115.00   0.50    1.00    --  109.59-125.00   0.00  100
 43  \w     87.00 115.00   0.50    1.00    --  109.59-125.00-120.00   56
 44  \w     68.00 113.00   0.50    1.00    --  109.59-125.00-180.00   90
 45  \w     40.00  79.00   0.50    1.00    --  109.59-125.00-120.00   78
 46  \w     58.00 105.00   0.50    1.00    --  109.59 -94.00-120.00   94
 47  \w     36.00  84.00   0.50    1.00    --  109.59-125.00 -90.00   96
 48  \w     40.00 111.00   0.50    1.00    --  109.59-110.00  76.00  142
 49  \w     35.00  76.00   0.50    1.00    --  109.59 -94.00  90.00   82
 50  \w     31.00  90.00   0.50    0.30    --   43.34-110.00  76.00  118
;
_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      -0.0313712000
_diffrn_orient_matrix_UB_12      -0.0416593000
_diffrn_orient_matrix_UB_13      -0.0598529000
_diffrn_orient_matrix_UB_21      -0.0097239000
_diffrn_orient_matrix_UB_22      0.0621515000
_diffrn_orient_matrix_UB_23      -0.0458184000
_diffrn_orient_matrix_UB_31      0.0435316000
_diffrn_orient_matrix_UB_32      -0.0160844000
_diffrn_orient_matrix_UB_33      -0.0222122000
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72325
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.326
_diffrn_reflns_theta_min         2.253
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74822
_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    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 10302 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0073(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1835
_refine_ls_number_reflns         22929
_refine_ls_number_restraints     906
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+14.1749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                22623
_reflns_number_total             22929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07133a2.cif
_cod_data_source_block           la
_cod_database_code               7246134
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C57 F17 N4 O8 La'
_shelx_estimated_absorpt_t_max   0.352
_shelx_estimated_absorpt_t_min   0.178
_reflns_odcompleteness_completeness 99.91
_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
 F41-F40
 2.15 with sigma of 0.04
 F39-F40
 2.15 with sigma of 0.04
 H8WA-O7
 1.9 with sigma of 0.04
 F37-F38
 2.2 with sigma of 0.04
 O5-H8WB
 2.8 with sigma of 0.04
 F13A-F14A
 2.15 with sigma of 0.04
 F12A-F14A
 2.15 with sigma of 0.04
 F39-F41
 2.15 with sigma of 0.04
 F12A-F13A
 2.15 with sigma of 0.04
 O4A-C42A \\sim O4A-C118
 with sigma of 0.02
 F13A-F12A \\sim F39-F40
 with sigma of 0.04
 F8A-C43A \\sim F35-C115
 with sigma of 0.02
 F12A-F14A \\sim F40-F41
 with sigma of 0.04
 F12A-C45A \\sim F40-C117
 with sigma of 0.02
 F12A-C44A \\sim F40-C116
 with sigma of 0.04
 F11A-C45A \\sim F38-C117
 with sigma of 0.04
 F39-C117 \\sim F40-C117 \\sim F41-C117
 with sigma of 0.01
 F15-C57 \\sim F47-C57
 with sigma of 0.02
 F9A-C43A \\sim F36-C115
 with sigma of 0.02
 F10A-C44A \\sim F37-C116
 with sigma of 0.02
 F11A-C44A \\sim F38-C116
 with sigma of 0.02
 F13A-C44A \\sim F39-C116
 with sigma of 0.04
 F13A-C45A \\sim F39-C117
 with sigma of 0.02
 C46A-C43A \\sim C46A-C115
 with sigma of 0.04
 C42A-C46A \\sim C118-C46A
 with sigma of 0.02
 C42A-C43A \\sim C118-C115
 with sigma of 0.02
 C43A-C44A \\sim C115-C116
 with sigma of 0.02
 C57A-F16A \\sim C57A-F42
 with sigma of 0.02
 F16-C57 \\sim F46-C57
 with sigma of 0.02
 F17-C57 \\sim F45-C57
 with sigma of 0.02
 F11A-C43A \\sim F38-C115
 with sigma of 0.04
 F14A-C45A \\sim F41-C117
 with sigma of 0.02
 C44A-C45A \\sim C116-C117
 with sigma of 0.02
 F13A-F14A \\sim F39-F41
 with sigma of 0.04
 C42A-C44A \\sim C118-C116
 with sigma of 0.04
 O4A-C43A \\sim O4A-C115
 with sigma of 0.04
 F8A-F9A \\sim F35-F36
 with sigma of 0.04
 C43A-C45A \\sim C115-C117
 with sigma of 0.04
 F8A-C42A \\sim F35-C118
 with sigma of 0.04
 F8A-C44A \\sim F35-C116
 with sigma of 0.04
 F14A-C44A \\sim F41-C116
 with sigma of 0.04
 F9A-C42A \\sim F36-C118
 with sigma of 0.04
 F9A-C44A \\sim F36-C116
 with sigma of 0.04
 F17A-C57A \\sim F43-C57A
 with sigma of 0.02
 C57A-F15A \\sim C57A-F44
 with sigma of 0.02
 F10A-F11A \\sim F37-F38
 with sigma of 0.04
 F10A-C43A \\sim F37-C115
 with sigma of 0.04
 F10A-C45A \\sim F37-C117
 with sigma of 0.04
 C46A-C47A \\sim C127-C128
 with sigma of 0.02
 C46A-C51A \\sim C127-C126
 with sigma of 0.02
 C46A-C118 \\sim C127-C118
 with sigma of 0.02
 C48A-C54A \\sim C125-C123
 with sigma of 0.04
 C47A-C48A \\sim C128-C125
 with sigma of 0.02
 C51A-C54A \\sim C126-C123
 with sigma of 0.04
 C48A-C52A \\sim C125-C124
 with sigma of 0.02
 C48A-C53A \\sim C125-C121
 with sigma of 0.02
 C48A-C49A \\sim C125-C120
 with sigma of 0.02
 C51A-C53A \\sim C126-C121
 with sigma of 0.02
 C48A-C50A \\sim C125-C119
 with sigma of 0.04
 C51A-C50A \\sim C126-C119
 with sigma of 0.02
 C52A-C53A \\sim C124-C121
 with sigma of 0.04
 C51A-C49A \\sim C126-C120
 with sigma of 0.04
 C54A-C53A \\sim C123-C121
 with sigma of 0.02
 C53A-C49A \\sim C121-C120
 with sigma of 0.04
 C55A-C53A \\sim C122-C121
 with sigma of 0.02
 O5A-C47A \\sim O5A-C128
 with sigma of 0.02
 C48A-C51A \\sim C125-C126
 with sigma of 0.04
 C48A-C55A \\sim C125-C122
 with sigma of 0.04
 C49A-C50A \\sim C120-C119
 with sigma of 0.02
 C52A-C49A \\sim C124-C120
 with sigma of 0.04
 O5A-C46A \\sim O5A-C127
 with sigma of 0.04
 C51A-C55A \\sim C126-C122
 with sigma of 0.04
 O5A-C48A \\sim O5A-C125
 with sigma of 0.04
 C51A-C118 \\sim C126-C118
 with sigma of 0.04
 C42A-C47A \\sim C42A-C128
 with sigma of 0.04
 C42A-C51A \\sim C42A-C126
 with sigma of 0.04
 C54A-C55A \\sim C123-C122
 with sigma of 0.04
 C46A-C48A \\sim C127-C125
 with sigma of 0.04
 C46A-C53A \\sim C127-C121
 with sigma of 0.04
 C46A-C50A \\sim C127-C119
 with sigma of 0.04
 C53A-C50A \\sim C121-C119
 with sigma of 0.04
 C47A-C52A \\sim C128-C124
 with sigma of 0.04
 C47A-C51A \\sim C128-C126
 with sigma of 0.04
 C47A-C53A \\sim C128-C121
 with sigma of 0.04
 C47A-C49A \\sim C128-C120
 with sigma of 0.04
 C42A-C46A \\sim C42A-C127
 with sigma of 0.02
 C47A-C118 \\sim C128-C118
 with sigma of 0.04
 F12A-C45A \\sim F13A-C45A \\sim F14A-C45A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F9A \\sim F10A \\sim F11A \\sim F13A \\sim C42A \\sim F12A \\sim C43A \\sim
F14A \\sim C44A \\sim C45A \\sim F35 \\sim F36 \\sim F37 \\sim F39 \\sim F40
\\sim C115 \\sim F41 \\sim C116 \\sim C117 \\sim C118 \\sim F8A \\sim F38:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F17A \\sim C57A \\sim F15A \\sim F16A \\sim F42 \\sim F43 \\sim F44 \\sim C56A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F16 \\sim F15 \\sim F17 \\sim C57 \\sim F45 \\sim F46 \\sim F47: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C46A \\sim C47A \\sim C48A \\sim C52A \\sim C51A \\sim C54A \\sim C55A \\sim
C53A \\sim C49A \\sim C50A \\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim
C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127 \\sim C128: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F13A) \\sim Ueq, Uanis(F40) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
4. Others
 Sof(F35)=Sof(F36)=Sof(F37)=Sof(F38)=Sof(F39)=Sof(F40)=Sof(C115)=Sof(F41)=
 Sof(C116)=Sof(C117)=Sof(C118)=1-FVAR(1)
 Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F13A)=Sof(C42A)=Sof(F12A)=Sof(C43A)=
 Sof(F14A)=Sof(C44A)=Sof(C45A)=FVAR(1)
 Sof(F42)=Sof(F43)=Sof(F44)=1-FVAR(2)
 Sof(F17A)=Sof(F15A)=Sof(F16A)=FVAR(2)
 Sof(F45)=Sof(F46)=Sof(F47)=1-FVAR(3)
 Sof(F16)=Sof(F15)=Sof(F17)=FVAR(3)
 Sof(C119)=Sof(H11B)=Sof(H11C)=Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(C121)=
 Sof(C122)=Sof(H12C)=Sof(H12D)=Sof(H12E)=Sof(C123)=Sof(H12F)=Sof(H12G)=
 Sof(H12H)=Sof(C124)=Sof(H12I)=Sof(H12J)=Sof(H12K)=Sof(C125)=Sof(C126)=
 Sof(H126)=Sof(C127)=Sof(C128)=1-FVAR(4)
 Sof(C46A)=Sof(C47A)=Sof(C48A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C51A)=Sof(H51A)=Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55A)=
 Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C53A)=Sof(C49A)=Sof(H49A)=Sof(H49B)=
 Sof(C50A)=Sof(H50A)=Sof(H50B)=FVAR(4)
5.a Free rotating group:
 O8AW(H8AA,H8AB), O8W(H8WA,H8WB)
5.b Ternary CH refined with riding coordinates:
 C34A(H34A), C50(H50), C36(H36), C51A(H51A), C126(H126)
5.c Secondary CH2 refined with riding coordinates:
 C16(H16C,H16D), C35A(H35A,H35B), C22(H22C,H22D), C22A(H22A,H22B), C36A(H36A,
 H36B), C38(H38D,H38E), C48(H48A,H48B), C37(H37A,H37B), C16A(H16A,H16B),
 C49(H49C,H49D), C49A(H49A,H49B), C50A(H50A,H50B), C119(H11B,H11C), C120(H12A,
 H12B)
5.d Aromatic/amide H refined with riding coordinates:
 N4(H4), C11(H11), N4A(H4A), C11A(H11A), C27A(H27A), C24(H24), C20(H20),
 C7A(H7A), C1(H1), C14A(H14A), C6(H6), C8A(H8A), C21(H21), C18A(H18A), C18(H18),
  C10A(H10A), C14(H14), C5A(H5A), C26A(H26A), C10(H10), C7(H7), C25(H25),
 C8(H8), C3A(H3A), C3(H3), C20A(H20A), C13(H13), C2(H2), C21A(H21A), C13A(H13A),
  C5(H5), C6A(H6A), C24A(H24A), C25A(H25A), C19(H19), C26(H26), C1A(H1A),
 C19A(H19A), C27(H27), C2A(H2A)
5.e Idealised Me refined as rotating group:
 C55(H55D,H55E,H55F), C54(H54D,H54E,H54F), C40A(H40A,H40B,H40C), C41(H41D,H41E,
 H41F), C53(H53A,H53B,H53C), C40(H40D,H40E,H40F), C41A(H41A,H41B,H41C),
 C38A(H38A,H38B,H38C), C39(H39A,H39B,H39C), C52A(H52A,H52B,H52C), C54A(H54A,
 H54B,H54C), C55A(H55A,H55B,H55C), C122(H12C,H12D,H12E), C123(H12F,H12G,H12H),
 C124(H12I,H12J,H12K)
;
_shelx_res_checksum              8252
_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 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.759