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_7131115
_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                67.337(3)
_cell_angle_beta                 89.583(2)
_cell_angle_gamma                73.074(2)
_cell_formula_units_Z            1
_cell_length_a                   13.0912(3)
_cell_length_b                   14.7170(4)
_cell_length_c                   15.1448(4)
_cell_measurement_reflns_used    16931
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      73.1280
_cell_measurement_theta_min      3.1810
_cell_volume                     2557.66(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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 0.961
_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     20.00 116.00   0.50    0.05    --   42.11  36.00  59.00  192
  2  \w     83.00 178.00   0.50    0.15    --  104.75  36.00  59.00  190
  3  \w    134.00 160.00   0.50    0.15    --  104.75  45.00 120.00   52
  4  \w     90.00 127.00   0.50    0.15    --  104.75  45.00 120.00   74
  5  \w     82.00 174.00   0.50    0.15    --  104.75  30.00 150.00  184
  6  \w     81.00 173.00   0.50    0.15    --  104.75  30.00-180.00  184
  7  \w    -13.00  31.00   0.50    0.05    --  -42.11  36.00  59.00   88
  8  \w    -14.00  30.00   0.50    0.05    --  -42.11  19.00-150.00   88
  9  \w    -21.00  39.00   0.50    0.05    --  -42.11  19.00 -60.00  120
 10  \w     21.00  94.00   0.50    0.05    --   42.11-125.00 150.00  146
 11  \w     31.00  83.00   0.50    0.15    --  104.75-125.00  30.00  104
 12  \w     66.00 112.00   0.50    0.15    --  104.75-125.00   0.00   92
 13  \w     82.00 112.00   0.50    0.15    --  104.75-125.00 -60.00   60
 14  \w     32.00 111.00   0.50    0.15    --  104.75-125.00 150.00  158
 15  \w     40.00  90.00   0.50    0.15    --  104.75 -95.00   0.00  100
 16  \w     43.00  69.00   0.50    0.15    --  104.75-125.00 -60.00   52
 17  \w     44.00 110.00   0.50    0.15    --  104.75-125.00-180.00  132
 18  \w     55.00  80.00   0.50    0.15    --  104.75 -77.00-120.00   50
 19  \w     37.00  72.00   0.50    0.15    --  104.75 -61.00-120.00   70
 20  \w     33.00  97.00   0.50    0.15    --  104.75 -77.00   0.00  128
 21  \w     52.00  83.00   0.50    0.15    --  104.75 -77.00  30.00   62
 22  \w     32.00  72.00   0.50    0.15    --  104.75 -61.00 150.00   80
 23  \w     37.00  73.00   0.50    0.15    --  104.75 -61.00  60.00   72
 24  \w     31.00  72.00   0.50    0.15    --  104.75 -61.00  30.00   82
 25  \w    -35.00  42.00   0.50    0.05    --   42.11 -36.00 -96.00  154
 26  \w    115.00 173.00   0.50    0.15    --  104.75 125.00 -30.00  116
 27  \w   -175.00 -85.00   0.50    0.15    --  -99.00 -36.00 -96.00  180
 28  \w   -101.00 -23.00   0.50    0.05    --  -42.11 -36.00 -96.00  156
 29  \w     82.00 115.00   0.50    0.15    --  104.75 125.00-120.00   66
 30  \w    143.00 170.00   0.50    0.15    --  104.75 125.00-120.00   54
 31  \w   -102.00 -27.00   0.50    0.15    --  -99.00  77.00 -30.00  150
 32  \w    -65.00 -32.00   0.50    0.15    --  -99.00  61.00 -90.00   66
 33  \w    -49.00 -24.00   0.50    0.15    --  -99.00  45.00 -90.00   50
 34  \w    -82.00 -49.00   0.50    0.15    --  -99.00  77.00-150.00   66
 35  \w    -68.00 -28.00   0.50    0.15    --  -99.00  61.00-150.00   80
 36  \w   -120.00 -94.00   0.50    0.15    --  -99.00 136.00 -30.56   52
 37  \w   -111.00 -85.00   0.50    0.15    --  -99.00 125.00 -90.00   52
 38  \w   -112.00 -78.00   0.50    0.15    --  -99.00 125.00-180.00   68
 39  \w    -70.00 -30.00   0.50    0.15    --  -99.00 125.00-180.00   80
 40  \w    -56.00 -29.00   0.50    0.15    --  -99.00 125.00 -90.00   54
 41  \w    -57.00 -30.00   0.50    0.15    --  -99.00 136.00 -30.56   54
 42  \w   -109.00 -61.00   0.50    0.15    --  -99.00 116.00  36.90   96
 43  \w    -89.00 -44.00   0.50    0.05    --  -42.11 125.00  90.00   90
;
_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      0.0421320000
_diffrn_orient_matrix_UB_12      0.0928750000
_diffrn_orient_matrix_UB_13      -0.0488122000
_diffrn_orient_matrix_UB_21      -0.1027517000
_diffrn_orient_matrix_UB_22      0.0723173000
_diffrn_orient_matrix_UB_23      0.0166170000
_diffrn_orient_matrix_UB_31      0.0549052000
_diffrn_orient_matrix_UB_32      -0.0201264000
_diffrn_orient_matrix_UB_33      0.0983197000
_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  0.0471
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32698
_diffrn_reflns_point_group_measured_fraction_full 0.699
_diffrn_reflns_point_group_measured_fraction_max 0.662
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.325
_diffrn_reflns_theta_min         3.185
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72182
_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    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.559
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.052(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         13819
_refine_ls_number_restraints     1170
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1234P)^2^+1.9977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1742
_reflns_Friedel_coverage         0.377
_reflns_Friedel_fraction_full    0.400
_reflns_Friedel_fraction_max     0.363
_reflns_number_gt                12689
_reflns_number_total             13819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05816b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7131110--7131117.cif.'
_cod_database_code               7131115
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C108Eu2N6O26Ti4
_shelx_estimated_absorpt_t_max   0.332
_shelx_estimated_absorpt_t_min   0.172
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9485
 0.0515
2. Restrained distances
 C32-C94 \\sim C32-C94A
 with sigma of 0.02
 C82-C92 \\sim C82A-C92A
 with sigma of 0.02
 C69-C94 \\sim C69A-C94A
 with sigma of 0.02
 C72-C92 \\sim C72A-C92A
 with sigma of 0.04
 C69-C53 \\sim C69A-C53A
 with sigma of 0.02
 C30-C82 \\sim C30-C82A
 with sigma of 0.02
 C30-C72 \\sim C30-C72A
 with sigma of 0.04
 C94-C46 \\sim C94A-C46A
 with sigma of 0.02
 C92-C96 \\sim C92A-C96A
 with sigma of 0.04
 C46-C93 \\sim C46A-C93A
 with sigma of 0.02
 C93-C47 \\sim C93A-C47A
 with sigma of 0.02
 C47-C53 \\sim C47A-C53A
 with sigma of 0.02
 C32-C69 \\sim C32-C69A
 with sigma of 0.04
 C32-C46 \\sim C32-C46A
 with sigma of 0.04
 C69-C46 \\sim C69A-C46A
 with sigma of 0.04
 C69-C47 \\sim C69A-C47A
 with sigma of 0.04
 C50-C96 \\sim C50A-C96A
 with sigma of 0.02
 C94-C93 \\sim C94A-C93A
 with sigma of 0.04
 C72-C82 \\sim C72A-C82A
 with sigma of 0.02
 C94-C53 \\sim C94A-C53A
 with sigma of 0.04
 C96-C98 \\sim C96A-C98A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.04
 C50-C82 \\sim C50A-C82A
 with sigma of 0.04
 C93-C53 \\sim C93A-C53A
 with sigma of 0.04
 C20-C64 \\sim C20A-C64A
 with sigma of 0.02
 C20-C70 \\sim C20A-C70
 with sigma of 0.02
 C20-C84 \\sim C20A-C84A
 with sigma of 0.02
 C64-C66 \\sim C64A-C66A
 with sigma of 0.02
 C84-C101 \\sim C84A-C114
 with sigma of 0.02
 C50-C92 \\sim C50A-C92A
 with sigma of 0.02
 C72-C98 \\sim C72A-C98A
 with sigma of 0.02
 C20-C66 \\sim C20A-C66A
 with sigma of 0.04
 C30-C92 \\sim C30-C92A
 with sigma of 0.04
 C20-C101 \\sim C20A-C114
 with sigma of 0.04
 C50-C98 \\sim C50A-C98A
 with sigma of 0.04
 C64-C70 \\sim C64A-C70
 with sigma of 0.04
 C64-C84 \\sim C64A-C84A
 with sigma of 0.04
 C72-C96 \\sim C72A-C96A
 with sigma of 0.04
 C64-C51 \\sim C64A-C51A
 with sigma of 0.04
 C82-C98 \\sim C82A-C98A
 with sigma of 0.04
 C66-C101 \\sim C66A-C114
 with sigma of 0.04
 C66-C51 \\sim C66A-C51A
 with sigma of 0.04
 C70-C84 \\sim C70-C84A
 with sigma of 0.04
 C84-C51 \\sim C84A-C51A
 with sigma of 0.04
 C101-C51 \\sim C114-C51A
 with sigma of 0.04
 C35-C7 \\sim C35A-C7A
 with sigma of 0.04
 C65-C5 \\sim C65A-C5
 with sigma of 0.02
 C5-C87 \\sim C5-C87A
 with sigma of 0.04
 C35-C71 \\sim C35A-C71A
 with sigma of 0.02
 C65-C85 \\sim C65A-C85A
 with sigma of 0.02
 C74-C35 \\sim C74A-C35A
 with sigma of 0.02
 C65-C87 \\sim C65A-C87A
 with sigma of 0.02
 C71-C97 \\sim C71A-C97A
 with sigma of 0.04
 C75-C85 \\sim C75A-C85A
 with sigma of 0.02
 C79-C97 \\sim C79-C97A
 with sigma of 0.04
 C75-C7 \\sim C75A-C7A
 with sigma of 0.02
 C85-C7 \\sim C85A-C7A
 with sigma of 0.04
 C79-C87 \\sim C79-C87A
 with sigma of 0.02
 C35-C87 \\sim C35A-C87A
 with sigma of 0.04
 C87-C97 \\sim C87A-C97A
 with sigma of 0.02
 C97-C7 \\sim C97A-C7A
 with sigma of 0.02
 C71-C75 \\sim C71A-C75A
 with sigma of 0.04
 C75-C97 \\sim C75A-C97A
 with sigma of 0.04
 C74-C71 \\sim C74A-C71A
 with sigma of 0.04
 C74-C75 \\sim C74A-C75A
 with sigma of 0.04
 C5-C85 \\sim C5-C85A
 with sigma of 0.04
 C74-C97 \\sim C74A-C97A
 with sigma of 0.04
 C85-C87 \\sim C85A-C87A
 with sigma of 0.04
 C87-C7 \\sim C87A-C7A
 with sigma of 0.04
 C65-C75 \\sim C65A-C75A
 with sigma of 0.04
 C65-C79 \\sim C65A-C79
 with sigma of 0.04
 C65-C97 \\sim C65A-C97A
 with sigma of 0.04
 C35-C85 \\sim C35A-C85A
 with sigma of 0.04
 C35-C75 \\sim C35A-C75A
 with sigma of 0.02
 C35-C97 \\sim C35A-C97A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C50 \\sim C72 \\sim C82 \\sim C92 \\sim C96 \\sim C98 \\sim C72A \\sim C82A
\\sim C92A \\sim C96A \\sim C98A \\sim C50A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C20 \\sim C64 \\sim C66 \\sim C84 \\sim C101 \\sim C51 \\sim C20A \\sim C64A
\\sim C66A \\sim C84A \\sim C114 \\sim C51A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C69 \\sim C94 \\sim C46 \\sim C93 \\sim C47 \\sim C53 \\sim C47A \\sim C93A
\\sim C46A \\sim C94A \\sim C69A \\sim C32 \\sim C53A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C52 \\sim C63 \\sim C21 \\sim C45 \\sim C25 \\sim C103 \\sim C13 \\sim C109
\\sim C55 \\sim C111 \\sim C11 \\sim C107: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C74 \\sim C35 \\sim C71 \\sim C75 \\sim C85 \\sim C74A \\sim C35A \\sim C71A
\\sim C75A \\sim C85A \\sim C31 \\sim C37 \\sim C79 \\sim C5 \\sim C91 \\sim
C65 \\sim C87 \\sim C97 \\sim C7 \\sim C97A \\sim C7A \\sim C65A \\sim C87A
\\sim C23 \\sim C41 \\sim C3 \\sim N6 \\sim N3: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(O22) = Uanis(O20)
4. Others
 Sof(C107)=Sof(H107)=Sof(C109)=Sof(C111)=Sof(H111)=Sof(C55)=Sof(H55)=Sof(C103)=
 Sof(H103)=Sof(C13)=Sof(H13)=1-FVAR(1)
 Sof(C11)=Sof(H11)=Sof(C52)=Sof(C21)=Sof(H21)=Sof(C63)=Sof(H63)=Sof(C45)=
 Sof(H45)=Sof(C25)=Sof(H25)=FVAR(1)
 Sof(C69A)=Sof(H69A)=Sof(C94A)=Sof(C46A)=Sof(H46A)=Sof(C93A)=Sof(H93A)=
 Sof(C47A)=Sof(H47A)=Sof(C53A)=Sof(H53A)=1-FVAR(2)
 Sof(C69)=Sof(H69)=Sof(C94)=Sof(C46)=Sof(H46)=Sof(C93)=Sof(H93)=Sof(C47)=
 Sof(H47)=Sof(C53)=Sof(H53)=FVAR(2)
 Sof(C20A)=Sof(C64A)=Sof(H64A)=Sof(C66A)=Sof(H66A)=Sof(C84A)=Sof(H84A)=
 Sof(C114)=Sof(H114)=Sof(C51A)=Sof(H51A)=1-FVAR(3)
 Sof(C84)=Sof(H84)=Sof(C20)=Sof(C64)=Sof(H64)=Sof(C66)=Sof(H66)=Sof(C51)=
 Sof(H51)=Sof(C101)=Sof(H101)=FVAR(3)
 Sof(C82A)=Sof(C72A)=Sof(H72A)=Sof(C98A)=Sof(H98A)=Sof(C96A)=Sof(H96A)=
 Sof(C50A)=Sof(H50A)=Sof(C92A)=Sof(H92A)=1-FVAR(4)
 Sof(C82)=Sof(C72)=Sof(H72)=Sof(C98)=Sof(H98)=Sof(C96)=Sof(H96)=Sof(C50)=
 Sof(H50)=Sof(C92)=Sof(H92)=FVAR(4)
 Sof(H79A)=Sof(H5B)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C35A)=
 Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C75A)=Sof(H75A)=Sof(C85A)=
 Sof(H85C)=Sof(H85D)=Sof(C97A)=Sof(H97A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C65A)=
 Sof(C87A)=1-FVAR(5)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C65)=Sof(C35)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(H71C)=Sof(C75)=Sof(H75)=Sof(H79)=Sof(H5A)=Sof(C85)=Sof(H85A)=
 Sof(H85B)=Sof(C87)=Sof(C97)=Sof(H97)=Sof(C7)=Sof(H7A)=Sof(H7B)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C75(H75), C77(H77), C97(H97), C49(H49), C75A(H75A), C97A(H97A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C83(H83A,H83B), C85(H85A,H85B), C7(H7A,H7B), C85A(H85C,H85D),
 C7A(H7AA,H7AB)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C8(H8), C10(H10), C12(H12), C16(H16), C4(H4), C105(H105),
 C28(H28), C112(H112), C43(H43), C34(H34), C73(H73), C113(H113), C90(H90),
 C76(H76), C38(H38), C99(H99), C14(H14), C33(H33), C86(H86), C81(H81), C9(H9),
 C15(H15), C106(H106), C60(H60), C72(H72), C98(H98), C96(H96), C50(H50),
 C92(H92), C84(H84), C64(H64), C66(H66), C51(H51), C101(H101), C88(H88),
 C102(H102), C57(H57), C59(H59), C69(H69), C46(H46), C93(H93), C47(H47),
 C53(H53), C37(H37), C19(H19), C79(H79), C79(H79A), C5(H5A), C5(H5B), C41(H41),
 C11(H11), C21(H21), C63(H63), C45(H45), C25(H25), C91(H91), C95(H95), C24(H24),
  C54(H54), C27(H27), C29(H29), C3(H3), C107(H107), C111(H111), C55(H55),
 C103(H103), C13(H13), C69A(H69A), C46A(H46A), C93A(H93A), C47A(H47A),
 C53A(H53A), C64A(H64A), C66A(H66A), C84A(H84A), C114(H114), C51A(H51A),
 C72A(H72A), C98A(H98A), C96A(H96A), C50A(H50A), C92A(H92A)
5.d Fitted hexagon refined as free rotating group:
 C18(C4,C105,C28,C112,C43), C26(C34,C73,C113,C90,C76), C38(C108,C99,C14,C33,
 C86), C56(C81,C9,C15,C106,C60), C82(C72,C98,C96,C50,C92), C84(C20,C64,C66,C51,
 C101), C69(C94,C46,C93,C47,C53), C11(C52,C21,C63,C45,C25), C95(C24,C54,C27,C29,
 C48), C107(C109,C111,C55,C103,C13), C69A(C94A,C46A,C93A,C47A,C53A), C82A(C72A,
 C98A,C96A,C50A,C92A)
5.e Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C61(H61A,H61B,H61C), C71(H71A,H71B,H71C), C39(H39A,H39B,
 H39C), C74A(H74D,H74E,H74F), C71A(H71D,H71E,H71F)
;
_shelx_res_checksum              38203
_shelx_hkl_checksum              30201
_shelx_fab_checksum              62447
_platon_squeeze_special_details
;
A solvent mask was calculated and 53 electrons were 
found in a volume of 202\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C2H3N], 1[C2H3N], 1[H2O] per Unit Cell 
which account for 54 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 1.576
_oxdiff_exptl_absorpt_empirical_full_min 0.712