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_7131117
_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         'C144 H166 Eu2 N4 O26 Ti4'
_chemical_formula_sum            'C144 H166 Eu2 N4 O26 Ti4'
_chemical_formula_weight         2864.32
_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             2022-11-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                76.7580(10)
_cell_angle_beta                 81.8710(10)
_cell_angle_gamma                78.6230(10)
_cell_formula_units_Z            2
_cell_length_a                   16.46530(10)
_cell_length_b                   18.56690(10)
_cell_length_c                   26.3060(2)
_cell_measurement_reflns_used    156571
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      76.8280
_cell_measurement_theta_min      2.5160
_cell_volume                     7635.24(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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 0.953
_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    -12.00  14.00   0.50    0.20    --  -47.87  35.00-173.00   52
  2  \w   -103.00 -78.00   0.50    0.20    --  -47.87 -35.00  29.00   50
  3  \w     79.00 104.00   0.50    0.20    --   47.87  35.00-173.00   50
  4  \w    -25.00  29.00   0.50    0.20    --   47.87 -35.00  29.00  108
  5  \w   -136.00-110.00   0.50    0.60    --  -99.00 -35.00  29.00   52
  6  \w    124.00 174.00   0.50    0.60    --  105.19  35.00-173.00  100
  7  \w    -70.00  11.00   0.50    0.20    --    2.00 -41.00-146.54  162
  8  \w    -28.00  -3.00   0.50    0.20    --   10.00 111.00 -16.43   50
  9  \w    -58.00 -33.00   0.50    0.20    --   10.00 160.00  19.17   50
 10  \w    -11.00  15.00   0.50    0.20    --   22.00 101.00-130.98   52
 11  \w     -6.00  26.00   0.50    0.20    --   22.00  98.00 -31.74   64
 12  \w     13.00  42.00   0.50    0.20    --   38.00  88.00 107.90   58
 13  \w     10.00  39.00   0.50    0.20    --   38.00  90.00 -88.79   58
 14  \w     13.00  38.00   0.50    0.20    --   42.00  92.00  -0.14   50
 15  \w     13.00  38.00   0.50    0.20    --   42.00  92.00 -73.04   50
 16  \w     14.00  39.00   0.50    0.20    --   42.00  90.00 165.07   50
 17  \w    -53.00 -27.00   0.50    0.20    --  -47.87 -77.00  60.00   52
 18  \w    -93.00 -25.00   0.50    0.20    --  -47.87 125.00 -30.00  136
 19  \w    -17.00  70.00   0.50    0.20    --   47.87 -77.00-120.00  174
 20  \w     32.00  70.00   0.50    0.20    --   54.00  77.00-138.51   76
 21  \w     34.00  60.00   0.50    0.20    --   54.00  75.00 -44.23   52
 22  \w     32.00 117.00   0.50    0.20    --   54.00  77.00  39.52  170
 23  \w     85.00 111.00   0.50    0.20    --   54.00  75.00 -44.23   52
 24  \w     32.00  60.00   0.50    0.20    --   54.00  77.00 149.42   56
 25  \w     67.00  93.00   0.50    0.20    --   54.00  77.00 149.42   52
 26  \w    -63.00 -37.00   0.50    0.20    --  -58.00 -74.00  32.57   52
 27  \w    -63.00 -37.00   0.50    0.20    --  -58.00 -75.00  61.30   52
 28  \w     36.00  61.00   0.50    0.20    --   58.00  77.00  -9.22   50
 29  \w     37.00  62.00   0.50    0.20    --   58.00  76.00-169.05   50
 30  \w     37.00  63.00   0.50    0.20    --   58.00  75.00-118.16   52
 31  \w     38.00  65.00   0.50    0.20    --   58.00  74.00 -63.41   54
 32  \w     37.00  63.00   0.50    0.20    --   58.00  76.00 151.15   52
 33  \w    -97.00 -41.00   0.50    0.20    --  -62.00 -75.00 -29.25  112
 34  \w     40.00  82.00   0.50    0.20    --   62.00  77.00 -41.39   84
 35  \w     42.00  67.00   0.50    0.20    --   62.00  74.00 107.04   50
 36  \w    -69.00 -44.00   0.50    0.20    --  -66.00 -77.00-155.58   50
 37  \w     46.00  72.00   0.50    0.20    --   66.00  73.00  23.40   52
 38  \w     44.00  70.00   0.50    0.20    --   66.00  77.00-110.36   52
 39  \w     45.00  71.00   0.50    0.20    --   66.00  76.00  36.57   52
 40  \w     47.00  82.00   0.50    0.20    --   66.00  71.00-173.54   70
 41  \w    -74.00 -48.00   0.50    0.20    --  -70.00 -77.00  43.15   52
 42  \w    -77.00 -51.00   0.50    0.20    --  -70.00 -73.00-116.18   52
 43  \w    -73.00 -48.00   0.50    0.20    --  -70.00 -77.00-164.80   50
 44  \w     49.00  75.00   0.50    0.20    --   70.00  76.00 145.51   52
 45  \w     81.00 123.00   0.50    0.20    --   70.00  77.00-170.42   84
 46  \w     48.00  76.00   0.50    0.20    --   70.00  77.00-170.42   56
 47  \w     49.00  78.00   0.50    0.20    --   70.00  75.00 113.55   58
 48  \w    -80.00 -54.00   0.50    0.60    --  -74.00 -75.00 -39.29   52
 49  \w     53.00  79.00   0.50    0.20    --   74.00  76.00 -40.43   52
 50  \w    -83.00 -57.00   0.50    0.60    --  -78.00 -75.00 -84.38   52
 51  \w    -83.00 -57.00   0.50    0.60    --  -78.00 -74.00 117.83   52
 52  \w    -94.00 -56.00   0.50    0.60    --  -78.00 -77.00 -12.46   76
 53  \w    -83.00 -57.00   0.50    0.60    --  -78.00 -74.00 -76.02   52
 54  \w   -150.00-124.00   0.50    0.60    --  -82.00 -74.00 159.90   52
 55  \w    -87.00 -61.00   0.50    0.60    --  -82.00 -75.00  71.21   52
 56  \w    -86.00 -61.00   0.50    0.60    --  -82.00 -77.00  21.13   50
 57  \w    -88.00 -61.00   0.50    0.60    --  -82.00 -74.00-127.83   54
 58  \w    -92.00 -62.00   0.50    0.60    --  -82.00 -74.00 159.90   60
 59  \w    -97.00 -61.00   0.50    0.60    --  -82.00 -74.00 177.72   72
 60  \w    -88.00 -63.00   0.50    0.60    --  -82.00 -71.00 104.12   50
 61  \w    -86.00 -61.00   0.50    0.60    --  -82.00 -76.00  35.06   50
 62  \w    -91.00 -66.00   0.50    0.60    --  -86.00 -73.00  89.00   50
 63  \w   -100.00 -66.00   0.50    0.60    --  -86.00 -73.00-140.73   68
 64  \w   -136.00-111.00   0.50    0.60    --  -86.00 -73.00-140.73   50
 65  \w    -94.00 -66.00   0.50    0.60    --  -86.00 -72.00  49.62   56
 66  \w    -94.00 -68.00   0.50    0.60    --  -86.00 -73.00 -51.24   52
 67  \w    -97.00 -66.00   0.50    0.60    --  -86.00 -73.00 146.41   62
 68  \w    -92.00 -66.00   0.50    0.60    --  -86.00 -75.00-101.79   52
 69  \w   -107.00 -67.00   0.50    0.60    --  -86.00 -70.00  -1.98   80
 70  \w   -158.00-123.00   0.50    0.60    --  -86.00 -70.00  -1.98   70
 71  \w   -125.00 -66.00   0.50    0.60    --  -86.00 -74.00  12.98  118
 72  \w   -157.00-131.00   0.50    0.60    --  -86.00 -74.00  12.98   52
 73  \w    -97.00 -66.00   0.50    0.60    --  -86.00 -72.00-161.06   62
 74  \w    -96.00 -69.00   0.50    0.60    --  -90.00 -75.00 118.57   54
 75  \w   -148.00-119.00   0.50    0.60    --  -90.00 -75.00 118.57   58
 76  \w   -100.00 -70.00   0.50    0.60    --  -90.00 -72.00  43.63   60
 77  \w   -161.00-105.00   0.50    0.60    --  -90.00 -72.00  43.63  112
 78  \w    -95.00 -70.00   0.50    0.60    --  -90.00 -72.00 -66.67   50
 79  \w    -94.00 -69.00   0.50    0.60    --  -90.00 -74.00 -87.42   50
 80  \w   -157.00 -99.00   0.50    0.60    --  -90.00 -74.00 -87.42  116
 81  \w   -106.00 -70.00   0.50    0.60    --  -90.00 -75.00-142.73   72
 82  \w    -94.00 -69.00   0.50    0.60    --  -90.00 -75.00 -24.93   50
 83  \w   -157.00 -70.00   0.50    0.60    --  -90.00 -75.00  70.25  174
 84  \w   -161.00 -68.00   0.50    0.60    --  -90.00 -77.00-102.60  186
 85  \w   -158.00 -70.00   0.50    0.60    --  -90.00 -75.00 146.99  176
 86  \w    -99.00 -73.00   0.50    0.60    --  -94.00 -76.00 174.80   52
 87  \w   -145.00-119.00   0.50    0.60    --  -94.00 -76.00 174.80   52
 88  \w   -157.00 -77.00   0.50    0.60    --  -94.00 -67.00 -23.56  160
 89  \w   -166.00 -73.00   0.50    0.60    --  -94.00 -76.00 141.40  186
 90  \w   -132.00 -74.00   0.50    0.60    --  -94.00 -76.00   2.67  116
 91  \w   -165.00-139.00   0.50    0.60    --  -94.00 -76.00   2.67   52
 92  \w   -117.00 -75.00   0.50    0.60    --  -94.00 -69.00-125.68   84
 93  \w   -163.00-136.00   0.50    0.60    --  -94.00 -69.00-125.68   54
 94  \w   -171.00 -78.00   0.50    0.60    --  -99.00 -76.00 -26.80  186
 95  \w   -170.00 -79.00   0.50    0.60    --  -99.00 -76.00 108.36  182
 96  \w   -169.00 -80.00   0.50    0.60    --  -99.00 -73.00 -69.55  178
 97  \w   -170.00 -82.00   0.50    0.60    --  -99.00 -67.00  33.28  176
 98  \w   -135.00 -77.00   0.50    0.60    --  -99.00 -77.00   0.00  116
 99  \w   -169.00 -80.00   0.50    0.60    --  -99.00 -77.00 -60.00  178
100  \w   -168.00 -79.00   0.50    0.60    --  -99.00 -75.00  94.19  178
101  \w    -73.00 -37.00   0.50    0.60    --  -99.00 106.00  74.47   72
102  \w   -171.00 -80.00   0.50    0.60    --  -99.00 -70.00-175.14  182
103  \w   -107.00 -81.00   0.50    0.60    --  -99.00 106.00  74.47   52
104  \w   -171.00 -78.00   0.50    0.60    --  -99.00 -75.00-159.67  186
105  \w    -56.00 -31.00   0.50    0.60    --  -99.00 109.00 -73.20   50
106  \w   -108.00 -68.00   0.50    0.60    --  -99.00 109.00 -73.20   80
107  \w     33.00  73.00   0.50    0.60    --  105.19 -61.00 150.00   80
108  \w     39.00 105.00   0.50    0.60    --  105.19-125.00 -60.00  132
109  \w     33.00  72.00   0.50    0.60    --  105.19 -61.00  90.00   78
110  \w     34.00  67.00   0.50    0.60    --  105.19 -61.00 -30.00   66
111  \w     55.00 112.00   0.50    0.60    --  105.19-125.00 -90.00  114
112  \w     37.00 112.00   0.50    0.60    --  105.19-125.00  30.00  150
113  \w     82.00 107.00   0.50    0.60    --  105.19 -77.00 150.00   50
114  \w     36.00  68.00   0.50    0.60    --  105.19 -77.00 150.00   64
115  \w     36.00 112.00   0.50    0.60    --  105.19-125.00  60.00  152
116  \w     39.00  71.00   0.50    0.60    --  105.19 -61.00 120.00   64
117  \w     65.00 112.00   0.50    0.60    --  105.19-125.00-150.00   94
118  \w     36.00  84.00   0.50    0.60    --  105.19 -95.00 -60.00   96
119  \w     63.00 112.00   0.50    0.60    --  105.19-125.00   0.00   98
120  \w     42.00 112.00   0.50    0.60    --  105.19-125.00 150.00  140
121  \w     42.00 104.00   0.50    0.60    --  105.19 -95.00  60.00  124
122  \w     39.00  68.00   0.50    0.60    --  105.19 -61.00-180.00   58
;
_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      0.0914241000
_diffrn_orient_matrix_UB_12      -0.0381024000
_diffrn_orient_matrix_UB_13      -0.0084682000
_diffrn_orient_matrix_UB_21      -0.0246287000
_diffrn_orient_matrix_UB_22      -0.0768861000
_diffrn_orient_matrix_UB_23      0.0260368000
_diffrn_orient_matrix_UB_31      -0.0154043000
_diffrn_orient_matrix_UB_32      -0.0110309000
_diffrn_orient_matrix_UB_33      -0.0539176000
_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  0.0492
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            278762
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.262
_diffrn_reflns_theta_min         1.734
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (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    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.751
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.054(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3309
_refine_ls_number_reflns         57733
_refine_ls_number_restraints     3694
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+7.6767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                51655
_reflns_number_total             57733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05816b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7131110--7131117.cif.'
_cod_original_cell_volume        7635.24(10)
_cod_database_code               7131117
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Eu2 Ti4 C H O N'
_shelx_estimated_absorpt_t_max   0.567
_shelx_estimated_absorpt_t_min   0.298
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.946(3)
 0.054(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H26E-H303_$1
 2.12 with sigma of 0.01
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
6.a Ternary CH refined with riding coordinates:
 C171(H171), C213(H213), C229(H229), C17(H17), C277(H277), C285(H285),
 C301(H301), C155(H155)
6.b Secondary CH2 refined with riding coordinates:
 C206(H20A,H20B), C278(H27G,H27H), C45(H45A,H45B), C129(H12J,H12K), C289(H28G,
 H28H), C73(H73A,H73B), C305(H30I,H30J), C309(H30D,H30E)
6.c Me refined with riding coordinates:
 C313(H31G,H31H,H31I)
6.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C12(H12), C14(H14), C16(H16), C18(H18), C22(H22),
 C28(H28), C30(H30), C34(H34), C42(H42), C50(H50), C52(H52), C54(H54), C58(H58),
  C62(H62), C70(H70), C72(H72), C76(H76), C78(H78), C80(H80), C82(H82),
 C84(H84), C90(H90), C104(H104), C106(H106), C124(H124), C130(H130), C132(H132),
  C140(H140), C144(H144), C146(H146), C158(H158), C162(H162), C168(H168),
 C176(H176), C186(H186), C194(H194), C196(H196), C200(H200), C212(H212),
 C220(H220), C222(H222), C224(H224), C228(H228), C244(H244), C246(H246),
 C248(H248), C250(H250), C258(H258), C268(H268), C282(H282), C286(H286),
 C290(H290), C298(H298), C300(H300), C302(H302), C79(H79), C159(H159),
 C161(H161), C41(H41), C165(H165), C169(H169), C173(H173), C87(H87), C177(H177),
  C91(H91), C3(H3), C97(H97), C195(H195), C197(H197), C99(H99), C207(H207),
 C217(H217), C219(H219), C221(H221), C7(H7), C225(H225), C227(H227), C57(H57),
 C115(H115), C231(H231), C235(H235), C243(H243), C247(H247), C249(H249),
 C125(H125), C63(H63), C2(H2), C131(H131), C33(H33), C267(H267), C271(H271),
 C273(H273), C137(H137), C141(H141), C147(H147), C37(H37), C297(H297),
 C149(H149), C299(H299), C151(H151), C303(H303)
6.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C100(H10D,H10E,H10F), C102(H10A,H10B,H10C), C110(H11A,
 H11B,H11C), C112(H11D,H11E,H11F), C114(H11G,H11H,H11I), C120(H12A,H12B,H12C),
 C122(H12D,H12E,H12F), C128(H12G,H12H,H12I), C150(H15D,H15E,H15F), C188(H18A,
 H18B,H18C), C202(H20F,H20G,H20H), C210(H21A,H21B,H21C), C218(H21G,H21H,H21I),
 C236(H23A,H23B,H23C), C240(H24A,H24B,H24C), C252(H25J,H25K,H25L), C260(H26M,
 H26N,H26O), C262(H26P,H26Q,H26R), C264(H26A,H26B,H26C), C270(H27A,H27B,H27C),
 C284(H28I,H28J,H28K), C288(H28A,H28B,H28C), C296(H29A,H29B,H29C), C304(H30F,
 H30G,H30H), C39(H39A,H39B,H39C), C81(H81A,H81B,H81C), C43(H43A,H43B,H43C),
 C11(H11J,H11K,H11L), C187(H18D,H18E,H18F), C47(H47A,H47B,H47C), C25(H25A,H25B,
 H25C), C101(H10G,H10H,H10I), C203(H20C,H20D,H20E), C209(H20I,H20J,H20K),
 C211(H21D,H21E,H21F), C53(H53A,H53B,H53C), C215(H21J,H21K,H21L), C113(H11M,
 H11N,H11O), C29(H29D,H29E,H29F), C121(H12L,H12M,H12N), C61(H61A,H61B,H61C),
 C31(H31A,H31B,H31C), C251(H25D,H25E,H25F), C253(H25M,H25N,H25O), C127(H12O,
 H12P,H12Q), C255(H25P,H25Q,H25R), C257(H25G,H25H,H25I), C259(H25S,H25T,H25U),
 C65(H65A,H65B,H65C), C261(H26D,H26E,H26F), C265(H26G,H26H,H26I), C133(H13A,
 H13B,H13C), C67(H67A,H67B,H67C), C269(H26J,H26K,H26L), C135(H13D,H13E,H13F),
 C275(H27I,H27J,H27K), C279(H27D,H27E,H27F), C283(H28D,H28E,H28F), C71(H71A,
 H71B,H71C), C143(H14A,H14B,H14C), C295(H29G,H29H,H29I), C75(H75A,H75B,H75C),
 C19(H19A,H19B,H19C), C153(H15A,H15B,H15C), C307(H30A,H30B,H30C), C311(H31D,
 H31E,H31F)
;
_shelx_res_checksum              17564
_shelx_hkl_checksum              2580
_shelx_fab_checksum              35910
_platon_squeeze_special_details
;
A solvent mask was calculated and 227 electrons were 
found in a volume of 1218\%A^3^ in 5 voids per unit cell. 
This is consistent with the presence of 
2[C2H3N], 2[C2H3N], 3[C2H3N], 2[C2H3N], 1[C2H3N], 1[H2O] per Unit Cell 
which account for 230 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 1.565
_oxdiff_exptl_absorpt_empirical_full_min 0.688