Circularly polarized luminescence and performance modulation of chiral europium-titanium (Eu<sub>2</sub>Ti<sub>4</sub>)-oxo clusters.
Liu, Wei-Dong; Li, Guan-Jun; Xu, Han; Deng, Yong-Kai; Du, Ming-Hao; Long, La-Sheng; Zheng, Lan-Sun; Kong, Xiang-Jian; Chemical communications (Cambridge, England) 59 (2023) 346–349; doi:10.1039/d2cc05816b

data_7131114
_publ_section_title
;
 Circularly polarized luminescence and performance modulation of chiral
 europium-titanium (Eu<sub>2</sub>Ti<sub>4</sub>)-oxo clusters.
;
_journal_issue                   3
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              346
_journal_page_last               349
_journal_paper_doi               10.1039/d2cc05816b
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C104 H86 Eu2 N4 O26 Ti4'
_chemical_formula_sum            'C104 H86 Eu2 N4 O26 Ti4'
_chemical_formula_weight         2303.28
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                67.479(2)
_cell_angle_beta                 89.6700(10)
_cell_angle_gamma                73.051(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1002(2)
_cell_length_b                   14.6924(2)
_cell_length_c                   15.1253(2)
_cell_measurement_reflns_used    19710
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      75.6430
_cell_measurement_theta_min      3.1790
_cell_volume                     2553.86(8)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_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    107.00 174.00   0.50    0.70    --  102.99  38.00 120.00  134
  2  \w     93.00 129.00   0.50    0.70    --  102.99  38.00-120.00   72
  3  \w     34.00 120.00   0.50    0.10    --   47.87  57.00   0.00  172
  4  \w    -19.00  27.00   0.50    0.10    --  -47.87  19.00-150.00   92
  5  \w    -58.00 -27.00   0.50    0.70    --  -99.00  57.00-180.00   62
  6  \w   -103.00 -70.00   0.50    0.70    --  -99.00  77.00 -60.00   66
  7  \w    -54.00 -28.00   0.50    0.70    --  -99.00  57.00   0.00   52
  8  \w    -64.00 -37.00   0.50    0.70    --  -99.00  57.00  90.00   54
  9  \w    -24.00  26.00   0.50    0.10    --  -47.87  19.00 -30.00  100
 10  \w     81.00 158.00   0.50    0.70    --  102.99 125.00 150.00  154
 11  \w     75.00 100.00   0.50    0.70    --  102.99 172.00  99.00   50
 12  \w     60.00  85.00   0.50    0.10    --   47.87 172.00  99.00   50
 13  \w    109.00 172.00   0.50    0.70    --  102.99 115.00 -40.00  126
 14  \w     33.00  58.00   0.50    0.70    --  102.99 -57.00-120.00   50
 15  \w     41.00  66.00   0.50    0.70    --  102.99 -57.00-150.00   50
 16  \w    -25.00  20.00   0.50    0.10    --   47.87 -19.00  60.00   90
 17  \w     -8.00  18.00   0.50    0.10    --   47.87 -19.00 120.00   52
 18  \w     42.00  67.00   0.50    0.70    --  102.99 -57.00 120.00   50
 19  \w     32.00  67.00   0.50    0.70    --  102.99 -57.00  60.00   70
 20  \w     54.00  80.00   0.50    0.70    --  102.99 -99.00   0.00   52
 21  \w     70.00 115.00   0.50    0.10    --   47.87-172.00  88.00   90
 22  \w     57.00 145.00   0.50    0.70    --  102.99-172.00  88.00  176
 23  \w     38.00  85.00   0.50    0.70    --  102.99 -99.00 150.00   94
 24  \w     76.00 101.00   0.50    0.70    --  102.99 -99.00 -90.00   50
 25  \w     35.00  60.00   0.50    0.70    --  102.99 -99.00 -90.00   50
 26  \w     46.00  71.00   0.50    0.70    --  102.99-115.00-130.00   50
 27  \w     13.00  89.00   0.50    0.10    --   47.87-115.00-130.00  152
 28  \w     81.00 106.00   0.50    0.70    --  102.99 -99.00   0.00   50
 29  \w     40.00 106.00   0.50    0.70    --  102.99 -99.00  60.00  132
 30  \w     57.00 106.00   0.50    0.70    --  102.99 -99.00 120.00   98
 31  \w    -91.00 -65.00   0.50    0.10    --  -47.87 172.00  99.00   52
 32  \w   -145.00 -37.00   0.50    0.70    --  -99.00 172.00  99.00  216
 33  \w   -110.00 -85.00   0.50    0.70    --  -99.00 125.00  60.00   50
 34  \w    -80.00 -54.00   0.50    0.70    --  -99.00 125.00  60.00   52
 35  \w    -62.00 -34.00   0.50    0.10    --  -47.87 115.00 -40.00   56
 36  \w   -100.00 -62.00   0.50    0.70    --  -99.00 115.00 -40.00   76
 37  \w   -108.00 -50.00   0.50    0.70    --  -99.00 109.00 -90.65  116
 38  \w   -169.00 -91.00   0.50    0.70    --  -99.00 -38.00 -60.00  156
 39  \w   -169.00-143.00   0.50    0.70    --  -99.00 -57.00 -90.00   52
 40  \w   -137.00-111.00   0.50    0.70    --  -99.00 -57.00 -90.00   52
 41  \w   -171.00 -86.00   0.50    0.70    --  -99.00 -57.00  90.00  170
 42  \w   -121.00 -96.00   0.50    0.70    --  -99.00-172.00  88.00   50
 43  \w   -138.00-112.00   0.50    0.70    --  -99.00-115.00-130.00   52
 44  \w   -139.00-113.00   0.50    0.70    --  -99.00 -99.00-180.00   52
 45  \w   -168.00-143.00   0.50    0.70    --  -99.00 -99.00-180.00   50
 46  \w    -83.00 -52.00   0.50    0.10    --  -47.87-172.00  88.00   62
 47  \w   -120.00 -75.00   0.50    0.10    --  -47.87-125.00 120.00   90
 48  \w   -119.00 -81.00   0.50    0.10    --  -47.87-125.00-120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1203480000
_diffrn_orient_matrix_UB_12      0.0435727000
_diffrn_orient_matrix_UB_13      0.0074913000
_diffrn_orient_matrix_UB_21      -0.0195948000
_diffrn_orient_matrix_UB_22      0.0669498000
_diffrn_orient_matrix_UB_23      -0.1091665000
_diffrn_orient_matrix_UB_31      -0.0215964000
_diffrn_orient_matrix_UB_32      -0.0889112000
_diffrn_orient_matrix_UB_33      -0.0190098000
_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  0.0463
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36250
_diffrn_reflns_point_group_measured_fraction_full 0.688
_diffrn_reflns_point_group_measured_fraction_max 0.645
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.061
_diffrn_reflns_theta_min         3.186
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90818
_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    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.045(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1373
_refine_ls_number_reflns         13766
_refine_ls_number_restraints     993
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+2.3994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.358
_reflns_Friedel_fraction_full    0.377
_reflns_Friedel_fraction_max     0.340
_reflns_number_gt                12074
_reflns_number_total             13766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05816b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7131110--7131117.cif.'
_cod_database_code               7131114
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C108H92Eu2N6O26Ti4
_shelx_estimated_absorpt_t_max   0.309
_shelx_estimated_absorpt_t_min   0.225
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.95535
 0.04465
2. Restrained distances
 C6-C75 \\sim C6-C27
 with sigma of 0.02
 C34-C134 \\sim C121-C31
 with sigma of 0.04
 C106-C122 \\sim C17-C137
 with sigma of 0.04
 C106-C39 \\sim C17-C39
 with sigma of 0.04
 C22-C94 \\sim C113-C7
 with sigma of 0.02
 C106-C23 \\sim C17-C67
 with sigma of 0.04
 C42-C52 \\sim C127-C2
 with sigma of 0.02
 C22-C75 \\sim C113-C27
 with sigma of 0.02
 C74-C106 \\sim C135-C17
 with sigma of 0.02
 C94-C85 \\sim C7-C111
 with sigma of 0.02
 C75-C11 \\sim C27-C109
 with sigma of 0.02
 C46-C134 \\sim C46-C31
 with sigma of 0.04
 C85-C107 \\sim C111-C55
 with sigma of 0.02
 C42-C19 \\sim C127-C65
 with sigma of 0.04
 C11-C107 \\sim C109-C55
 with sigma of 0.02
 C6-C22 \\sim C6-C113
 with sigma of 0.04
 C6-C11 \\sim C6-C109
 with sigma of 0.04
 C22-C85 \\sim C113-C111
 with sigma of 0.04
 C22-C11 \\sim C113-C109
 with sigma of 0.04
 C18-C20 \\sim C63-C20
 with sigma of 0.04
 C26-C124 \\sim C15-C123
 with sigma of 0.02
 C94-C75 \\sim C7-C27
 with sigma of 0.04
 C34-C49 \\sim C121-C125
 with sigma of 0.02
 C94-C107 \\sim C7-C55
 with sigma of 0.04
 C48-C124 \\sim C61-C123
 with sigma of 0.02
 C75-C107 \\sim C27-C55
 with sigma of 0.04
 C26-C48 \\sim C15-C61
 with sigma of 0.04
 C85-C11 \\sim C111-C109
 with sigma of 0.04
 C18-C87 \\sim C63-C131
 with sigma of 0.02
 C69-C19 \\sim C129-C65
 with sigma of 0.02
 C18-C69 \\sim C63-C129
 with sigma of 0.04
 C16-C89 \\sim C57-C29
 with sigma of 0.02
 C52-C69 \\sim C2-C129
 with sigma of 0.04
 C16-C91 \\sim C57-C91
 with sigma of 0.02
 C16-C51 \\sim C57-C119
 with sigma of 0.02
 C83-C51 \\sim C115-C119
 with sigma of 0.02
 C26-C34 \\sim C15-C121
 with sigma of 0.02
 C83-C105 \\sim C115-C59
 with sigma of 0.02
 C89-C13 \\sim C29-C117
 with sigma of 0.02
 C46-C48 \\sim C46-C61
 with sigma of 0.02
 C48-C134 \\sim C61-C31
 with sigma of 0.02
 C134-C49 \\sim C31-C125
 with sigma of 0.02
 C13-C105 \\sim C117-C59
 with sigma of 0.02
 C26-C49 \\sim C15-C125
 with sigma of 0.04
 C16-C83 \\sim C57-C115
 with sigma of 0.04
 C16-C13 \\sim C57-C117
 with sigma of 0.04
 C34-C124 \\sim C121-C123
 with sigma of 0.04
 C83-C13 \\sim C115-C117
 with sigma of 0.04
 C46-C124 \\sim C46-C123
 with sigma of 0.04
 C48-C49 \\sim C61-C125
 with sigma of 0.04
 C124-C134 \\sim C123-C31
 with sigma of 0.04
 C89-C91 \\sim C29-C91
 with sigma of 0.04
 C89-C51 \\sim C29-C119
 with sigma of 0.04
 C89-C105 \\sim C29-C59
 with sigma of 0.04
 C18-C42 \\sim C63-C127
 with sigma of 0.02
 C91-C51 \\sim C91-C119
 with sigma of 0.04
 C20-C42 \\sim C20-C127
 with sigma of 0.02
 C51-C105 \\sim C119-C59
 with sigma of 0.04
 C52-C19 \\sim C2-C65
 with sigma of 0.02
 C69-C87 \\sim C129-C131
 with sigma of 0.02
 C18-C52 \\sim C63-C2
 with sigma of 0.04
 C20-C52 \\sim C20-C2
 with sigma of 0.04
 C42-C87 \\sim C127-C131
 with sigma of 0.04
 C19-C87 \\sim C65-C131
 with sigma of 0.04
 C122-C23 \\sim C137-C67
 with sigma of 0.04
 C39-C23 \\sim C39-C67
 with sigma of 0.04
 C71-C23 \\sim C71-C67
 with sigma of 0.04
 C74-C23 \\sim C135-C67
 with sigma of 0.02
 C71-C93 \\sim C71-C33
 with sigma of 0.02
 C73-C39 \\sim C133-C39
 with sigma of 0.02
 C73-C23 \\sim C133-C67
 with sigma of 0.02
 C23-C93 \\sim C67-C33
 with sigma of 0.02
 C122-C39 \\sim C137-C39
 with sigma of 0.04
 C74-C73 \\sim C135-C133
 with sigma of 0.04
 C74-C93 \\sim C135-C33
 with sigma of 0.04
 C73-C93 \\sim C133-C33
 with sigma of 0.04
 C74-C39 \\sim C135-C39
 with sigma of 0.02
 C74-C122 \\sim C135-C137
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C74 \\sim C106 \\sim C122 \\sim C71 \\sim C73 \\sim C39 \\sim C23 \\sim C93
\\sim C3 \\sim C33 \\sim C133 \\sim C67 \\sim C135 \\sim C17 \\sim C137: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C22 \\sim C94 \\sim C75 \\sim C85 \\sim C11 \\sim C107 \\sim C27 \\sim C109
\\sim C55 \\sim C111 \\sim C7 \\sim C113: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C26 \\sim C34 \\sim C48 \\sim C124 \\sim C134 \\sim C49 \\sim C15 \\sim C121
\\sim C61 \\sim C123 \\sim C31 \\sim C125: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C16 \\sim C83 \\sim C89 \\sim C51 \\sim C13 \\sim C105 \\sim C57 \\sim C115
\\sim C29 \\sim C117 \\sim C59 \\sim C119: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C18 \\sim C42 \\sim C52 \\sim C69 \\sim C19 \\sim C87 \\sim C63 \\sim C127
\\sim C2 \\sim C129 \\sim C65 \\sim C131: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C55)=Sof(H55)=Sof(C109)=Sof(H109)=Sof(C27)=Sof(C113)=Sof(H113)=Sof(C7)=
 Sof(H7)=Sof(C111)=Sof(H111)=1-FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C94)=Sof(H94)=Sof(C85)=Sof(H85)=Sof(C107)=Sof(H107)=
 Sof(C11)=Sof(H11)=Sof(C75)=FVAR(1)
 Sof(C57)=Sof(C119)=Sof(H119)=Sof(C115)=Sof(H115)=Sof(C59)=Sof(H59)=Sof(C117)=
 Sof(H117)=Sof(C29)=Sof(H29)=1-FVAR(2)
 Sof(C16)=Sof(C89)=Sof(H89)=Sof(C13)=Sof(H13)=Sof(C105)=Sof(H105)=Sof(C83)=
 Sof(H83)=Sof(C51)=Sof(H51)=FVAR(2)
 Sof(C15)=Sof(H15)=Sof(C123)=Sof(H123)=Sof(C61)=Sof(C31)=Sof(H31)=Sof(C125)=
 Sof(H125)=Sof(C121)=Sof(H121)=1-FVAR(3)
 Sof(C48)=Sof(C134)=Sof(H134)=Sof(C49)=Sof(H49)=Sof(C34)=Sof(H34)=Sof(C26)=
 Sof(H26)=Sof(C124)=Sof(H124)=FVAR(3)
 Sof(C63)=Sof(H63)=Sof(C131)=Sof(H131)=Sof(C129)=Sof(H129)=Sof(C65)=Sof(H65)=
 Sof(C2)=Sof(H2)=Sof(C127)=1-FVAR(4)
 Sof(C18)=Sof(H18)=Sof(C87)=Sof(H87)=Sof(C69)=Sof(H69)=Sof(C19)=Sof(H19)=
 Sof(C52)=Sof(H52)=Sof(C42)=FVAR(4)
 Sof(H39A)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C133)=Sof(H13A)=Sof(H13B)=Sof(C67)=
 Sof(H67)=Sof(C135)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C137)=Sof(H13C)=
 Sof(H13D)=Sof(H13E)=1-FVAR(5)
 Sof(C74)=Sof(C106)=Sof(H10C)=Sof(H10D)=Sof(H10E)=Sof(C122)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H39)=Sof(C23)=Sof(H23)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C39(H39), C39(H39A), C21(H21), C23(H23), C99(H99), C67(H67)
5.b Secondary CH2 refined with riding coordinates:
 C104(H10A,H10B), C73(H73A,H73B), C93(H93A,H93B), C103(H10F,H10G), C33(H33A,
 H33B), C133(H13A,H13B)
5.c Me refined with riding coordinates:
 C106(H10C,H10D,H10E), C17(H17A,H17B,H17C)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C89(H89), C13(H13), C105(H105), C83(H83), C51(H51), C18(H18),
 C87(H87), C69(H69), C19(H19), C52(H52), C22(H22), C94(H94), C85(H85),
 C107(H107), C11(H11), C24(H24), C116(H116), C120(H120), C88(H88), C98(H98),
 C134(H134), C49(H49), C34(H34), C26(H26), C124(H124), C50(H50), C62(H62),
 C8(H8), C14(H14), C68(H68), C54(H54), C110(H110), C4(H4), C86(H86), C108(H108),
  C60(H60), C70(H70), C32(H32), C78(H78), C12(H12), C43(H43), C72(H72),
 C92(H92), C112(H112), C126(H126), C130(H130), C132(H132), C9(H9), C37(H37),
 C79(H79), C76(H76), C138(H138), C136(H136), C81(H81), C128(H128), C114(H114),
 C118(H118), C30(H30), C41(H41), C97(H97), C25(H25), C55(H55), C109(H109),
 C113(H113), C7(H7), C111(H111), C119(H119), C115(H115), C59(H59), C117(H117),
 C29(H29), C15(H15), C123(H123), C31(H31), C125(H125), C121(H121), C63(H63),
 C131(H131), C129(H129), C65(H65), C2(H2)
5.e Fitted hexagon refined as free rotating group:
 C16(C89,C13,C105,C83,C51), C18(C87,C69,C19,C52,C42), C22(C94,C85,C107,C11,
 C75), C24(C116,C120,C88,C98,C102), C48(C134,C49,C34,C26,C124), C62(C90,C8,C14,
 C68,C54), C64(C110,C4,C86,C108,C60), C70(C32,C78,C38,C12,C43), C37(C79,C76,
 C138,C136,C40), C81(C128,C114,C118,C30,C10), C55(C109,C27,C113,C7,C111),
 C57(C119,C115,C59,C117,C29), C15(C123,C61,C31,C125,C121), C63(C131,C129,C65,C2,
 C127)
5.f Idealised Me refined as rotating group:
 C84(H84A,H84B,H84C), C122(H12A,H12B,H12C), C47(H47A,H47B,H47C), C137(H13C,
 H13D,H13E)
;
_shelx_res_checksum              12696
_shelx_hkl_checksum              83079
_shelx_fab_checksum              18725
_platon_squeeze_special_details
;
A solvent mask was calculated and 47 electrons were 
found in a volume of 199\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C2H3N], 1[C2H3N] per Unit Cell 
which account for 44 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_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 1.151
_oxdiff_exptl_absorpt_empirical_full_min 0.777