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_7131116
_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 1.3
(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                89.6750(10)
_cell_angle_beta                 75.5190(10)
_cell_angle_gamma                70.3620(10)
_cell_formula_units_Z            2
_cell_length_a                   17.4057(2)
_cell_length_b                   21.3759(3)
_cell_length_c                   22.6058(3)
_cell_measurement_reflns_used    61831
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      74.0860
_cell_measurement_theta_min      2.7840
_cell_volume                     7641.52(18)
_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 1.3 (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 2014/4 (Sheldrick, 2014)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.954
_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     22.00 114.00   0.50    0.12    --   42.36  53.00-103.00  184
  2  \w     94.00 161.00   0.50    0.40    --  104.75  53.00-103.00  134
  3  \w    124.00 177.00   0.50    0.40    --  104.75  45.00   0.00  106
  4  \w     81.00 175.00   0.50    0.40    --  104.75  30.00  30.00  188
  5  \w     83.00 109.00   0.50    0.40    --  104.75  45.00   0.00   52
  6  \w     44.00 105.00   0.50    0.40    --  104.75 -77.00-150.00  122
  7  \w     34.00  72.00   0.50    0.40    --  104.75 -61.00   0.00   76
  8  \w     36.00  61.00   0.50    0.40    --  104.75 -61.00  60.00   50
  9  \w     31.00  61.00   0.50    0.40    --  104.75 -53.00 111.00   60
 10  \w     69.00 119.00   0.50    0.40    --  104.75-134.00  -9.32  100
 11  \w     87.00 112.00   0.50    0.40    --  104.75-125.00  90.00   50
 12  \w     41.00  73.00   0.50    0.40    --  104.75-125.00  90.00   64
 13  \w     56.00 112.00   0.50    0.40    --  104.75-125.00  60.00  112
 14  \w     69.00 112.00   0.50    0.40    --  104.75-125.00  30.00   86
 15  \w     65.00 111.00   0.50    0.40    --  104.75-125.00 -60.00   92
 16  \w     30.00 103.00   0.50    0.40    --  104.75 -95.00 -60.00  146
 17  \w     36.00  61.00   0.50    0.40    --  104.75-125.00-180.00   50
 18  \w     77.00 102.00   0.50    0.40    --  104.75 -95.00-180.00   50
 19  \w     63.00  95.00   0.50    0.40    --  104.75 -95.00-150.00   64
 20  \w    -36.00  23.00   0.50    0.12    --   42.36 -19.00 -30.00  118
 21  \w    -10.00  65.00   0.50    0.12    --   42.36 -57.00 -30.00  150
 22  \w    -29.00   4.00   0.50    0.12    --   42.36 -53.00 111.00   66
 23  \w     12.00  37.00   0.50    0.12    --   42.36 -53.00 111.00   50
 24  \w     79.00 178.00   0.50    0.40    --  104.75 125.00 -90.00  198
 25  \w    -24.00  38.00   0.50    0.12    --  -42.36  19.00-150.00  124
 26  \w    -56.00 -27.00   0.50    0.12    --  -42.36  53.00-103.00   58
 27  \w    -18.00  31.00   0.50    0.12    --  -42.36  53.00-103.00   98
 28  \w    -63.00 -25.00   0.50    0.40    --  -99.00  61.00-120.00   76
 29  \w    -52.00 -26.00   0.50    0.40    --  -99.00  53.00-103.00   52
 30  \w    -49.00 -24.00   0.50    0.40    --  -99.00  45.00 -60.00   50
 31  \w    -57.00 -29.00   0.50    0.40    --  -99.00  61.00 -30.00   56
 32  \w    -49.00 -23.00   0.50    0.40    --  -99.00  45.00   0.00   52
 33  \w    -49.00 -24.00   0.50    0.40    --  -99.00  45.00  30.00   50
 34  \w    -97.00 -62.00   0.50    0.40    --  -99.00  77.00  60.00   70
 35  \w   -116.00 -41.00   0.50    0.40    --  -99.00 131.00  35.43  150
 36  \w    -90.00 -31.00   0.50    0.40    --  -99.00 125.00  30.00  118
 37  \w    -64.00 -35.00   0.50    0.12    --  -42.36 125.00  30.00   58
 38  \w    -94.00 -69.00   0.50    0.12    --  -42.36 125.00  30.00   50
 39  \w   -110.00 -49.00   0.50    0.40    --  -99.00 125.00 120.00  122
 40  \w   -103.00 -77.00   0.50    0.40    --  -99.00 125.00 150.00   52
 41  \w    -74.00 -29.00   0.50    0.40    --  -99.00 125.00 150.00   90
 42  \w   -109.00 -27.00   0.50    0.40    --  -99.00 115.00 144.00  164
 43  \w   -116.00 -23.00   0.50    0.12    --  -42.36 -53.00 111.00  186
 44  \w   -172.00 -78.00   0.50    0.40    --  -99.00 -53.00 111.00  188
 45  \w   -168.00-141.00   0.50    0.40    --  -99.00-125.00   0.00   54
 46  \w   -117.00 -83.00   0.50    0.40    --  -99.00-125.00   0.00   68
 47  \w   -172.00 -97.00   0.50    0.40    --  -99.00 -95.00-150.00  150
;
_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      -0.0073939000
_diffrn_orient_matrix_UB_12      0.0567405000
_diffrn_orient_matrix_UB_13      0.0451619000
_diffrn_orient_matrix_UB_21      -0.0946030000
_diffrn_orient_matrix_UB_22      0.0323234000
_diffrn_orient_matrix_UB_23      0.0029999000
_diffrn_orient_matrix_UB_31      -0.0220421000
_diffrn_orient_matrix_UB_32      -0.0404323000
_diffrn_orient_matrix_UB_33      0.0542434000
_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  0.0334
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            104418
_diffrn_reflns_point_group_measured_fraction_full 0.673
_diffrn_reflns_point_group_measured_fraction_max 0.635
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.456
_diffrn_reflns_theta_min         2.026
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85631
_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    1.245
_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         0.720
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.040(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3694
_refine_ls_number_reflns         39672
_refine_ls_number_restraints     4970
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.331
_reflns_Friedel_fraction_full    0.349
_reflns_Friedel_fraction_max     0.316
_reflns_number_gt                36701
_reflns_number_total             39672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05816b2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7131110--7131117.cif.'
_cod_database_code               7131116
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Eu Ti C O N'
_shelx_estimated_absorpt_t_max   0.567
_shelx_estimated_absorpt_t_min   0.298
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.960(2)
 0.040(2)
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
 C43-C275 = C345-C275 = C275-C173
 1.52 with sigma of 0.01
 C173-C43
 2.45 with sigma of 0.01
 C43-C345
 2.45 with sigma of 0.01
 C345-C173
 2.45 with sigma of 0.01
 C122-C124 \\sim C311-C153
 with sigma of 0.02
 C255-C73 \\sim C315-C39
 with sigma of 0.04
 C309-C39 \\sim C309-C157 \\sim C309-C315 \\sim C39-C315 \\sim C157-C315
 with sigma of 0.02
 C139-C291 \\sim C85-C169
 with sigma of 0.02
 C342-C255 \\sim C313-C315
 with sigma of 0.02
 C111-C299 \\sim C159-C161
 with sigma of 0.02
 C253-C139 \\sim C337-C85
 with sigma of 0.04
 C313-C309 \\sim C313-C39 \\sim C313-C157 \\sim C313-C315
 with sigma of 0.01
 C2-C139 \\sim C341-C85
 with sigma of 0.04
 C130-C255 \\sim C309-C315
 with sigma of 0.04
 C255-C301 \\sim C315-C157
 with sigma of 0.04
 C122-C132 \\sim C311-C155
 with sigma of 0.02
 C139-C297 \\sim C85-C339
 with sigma of 0.04
 C131-C151 \\sim C5-C81
 with sigma of 0.04
 C151-C303 \\sim C81-C323
 with sigma of 0.04
 C32-C37 \\sim C317-C37
 with sigma of 0.04
 C299-C151 \\sim C161-C81
 with sigma of 0.04
 C154-C124 \\sim C154-C153
 with sigma of 0.02
 C59-C303 \\sim C321-C323
 with sigma of 0.02
 C342-C73 \\sim C313-C39
 with sigma of 0.02
 C131-C303 \\sim C5-C323
 with sigma of 0.04
 C59-C151 \\sim C321-C81
 with sigma of 0.02
 C124-C126 \\sim C153-C307
 with sigma of 0.02
 C299-C303 \\sim C161-C323
 with sigma of 0.04
 C130-C255 \\sim C130-C73 \\sim C130-C301 \\sim C255-C73 \\sim C255-C301
 with sigma of 0.02
 C342-C130 \\sim C342-C255 \\sim C342-C73 \\sim C342-C301
 with sigma of 0.01
 C342-C130 \\sim C313-C309
 with sigma of 0.02
 C235-C65 \\sim C79-C319
 with sigma of 0.04
 C130-C73 \\sim C309-C39
 with sigma of 0.04
 C73-C301 \\sim C39-C157
 with sigma of 0.04
 C32-C120 \\sim C317-C325
 with sigma of 0.02
 C342-C301 \\sim C313-C157
 with sigma of 0.02
 C59-C299 \\sim C321-C161
 with sigma of 0.02
 C130-C128 \\sim C309-C77
 with sigma of 0.02
 C111-C235 \\sim C159-C79
 with sigma of 0.04
 C130-C132 \\sim C309-C155
 with sigma of 0.02
 C131-C37 \\sim C5-C37
 with sigma of 0.04
 C32-C235 \\sim C317-C79
 with sigma of 0.02
 C128-C126 \\sim C77-C307
 with sigma of 0.02
 C235-C37 \\sim C79-C37
 with sigma of 0.02
 C65-C299 \\sim C319-C161
 with sigma of 0.02
 C32-C192 \\sim C317-C192
 with sigma of 0.04
 C120-C111 \\sim C325-C159
 with sigma of 0.04
 C111-C65 \\sim C159-C319
 with sigma of 0.04
 C122-C154 \\sim C311-C154
 with sigma of 0.04
 C122-C130 \\sim C311-C309
 with sigma of 0.04
 C122-C126 \\sim C311-C307
 with sigma of 0.04
 C154-C126 \\sim C154-C307
 with sigma of 0.04
 C124-C128 \\sim C153-C77
 with sigma of 0.04
 C124-C132 \\sim C153-C155
 with sigma of 0.04
 C342-C128 \\sim C313-C77
 with sigma of 0.04
 C32-C111 \\sim C317-C159
 with sigma of 0.02
 C342-C132 \\sim C313-C155
 with sigma of 0.04
 C120-C192 \\sim C325-C192
 with sigma of 0.02
 C235-C131 \\sim C79-C5
 with sigma of 0.02
 C59-C131 \\sim C321-C5
 with sigma of 0.02
 C65-C131 \\sim C319-C5
 with sigma of 0.02
 C130-C126 \\sim C309-C307
 with sigma of 0.04
 C130-C301 \\sim C309-C157
 with sigma of 0.04
 C32-C131 \\sim C317-C5
 with sigma of 0.04
 C32-C299 \\sim C317-C161
 with sigma of 0.04
 C120-C235 \\sim C325-C79
 with sigma of 0.04
 C111-C59 \\sim C159-C321
 with sigma of 0.04
 C235-C59 \\sim C79-C321
 with sigma of 0.04
 C59-C65 \\sim C321-C319
 with sigma of 0.04
 C128-C132 \\sim C77-C155
 with sigma of 0.04
 C131-C299 \\sim C5-C161
 with sigma of 0.04
 C12-C114 \\sim C327-C41
 with sigma of 0.02
 C103-C275 \\sim C173-C275
 with sigma of 0.02
 C146-C291 \\sim C146-C169
 with sigma of 0.04
 C251-C2 \\sim C171-C341
 with sigma of 0.02
 C184-C273 \\sim C165-C331
 with sigma of 0.02
 C207-C253 \\sim C21-C337
 with sigma of 0.02
 C208-C314 \\sim C333-C329
 with sigma of 0.02
 C208-C49 \\sim C333-C335
 with sigma of 0.02
 C251-C291 \\sim C171-C169
 with sigma of 0.04
 C208-C241 \\sim C333-C167
 with sigma of 0.02
 C208-C247 \\sim C333-C83
 with sigma of 0.02
 C146-C253 \\sim C146-C337
 with sigma of 0.02
 C262-C273 \\sim C163-C331
 with sigma of 0.02
 C253-C291 \\sim C337-C169
 with sigma of 0.02
 C12-C166 \\sim C327-C166
 with sigma of 0.04
 C146-C207 \\sim C146-C21
 with sigma of 0.04
 C12-C314 \\sim C327-C329
 with sigma of 0.04
 C207-C291 \\sim C21-C169
 with sigma of 0.04
 C12-C273 \\sim C327-C331
 with sigma of 0.04
 C114-C184 \\sim C41-C165
 with sigma of 0.04
 C114-C208 \\sim C41-C333
 with sigma of 0.04
 C338-C275 \\sim C43-C275
 with sigma of 0.02
 C114-C262 \\sim C41-C163
 with sigma of 0.04
 C208-C314 \\sim C208-C49 \\sim C208-C241 \\sim C208-C247
 with sigma of 0.01
 C166-C273 \\sim C166-C331
 with sigma of 0.04
 C184-C208 \\sim C165-C333
 with sigma of 0.04
 C207-C2 \\sim C21-C341
 with sigma of 0.02
 C184-C262 \\sim C165-C163
 with sigma of 0.04
 C314-C49 \\sim C329-C335
 with sigma of 0.04
 C314-C241 \\sim C329-C167
 with sigma of 0.04
 C2-C291 \\sim C341-C169
 with sigma of 0.02
 C314-C247 \\sim C329-C83
 with sigma of 0.04
 C291-C297 \\sim C169-C339
 with sigma of 0.02
 C314-C273 \\sim C329-C331
 with sigma of 0.04
 C146-C251 \\sim C146-C171
 with sigma of 0.04
 C207-C251 \\sim C21-C171
 with sigma of 0.04
 C49-C241 \\sim C335-C167
 with sigma of 0.04
 C113-C251 \\sim C113-C171
 with sigma of 0.04
 C49-C247 \\sim C335-C83
 with sigma of 0.04
 C253-C2 \\sim C337-C341
 with sigma of 0.04
 C253-C297 \\sim C337-C339
 with sigma of 0.04
 C241-C247 \\sim C167-C83
 with sigma of 0.04
 C2-C297 \\sim C341-C339
 with sigma of 0.04
 C329-C83 \\sim C329-C167 \\sim C167-C335
 with sigma of 0.02
 C3-C275 \\sim C345-C275
 with sigma of 0.02
 C333-C329 \\sim C333-C83 \\sim C333-C167 \\sim C333-C335
 with sigma of 0.01
 C12-C262 \\sim C327-C163
 with sigma of 0.02
 C314-C241 \\sim C314-C247 \\sim C49-C241
 with sigma of 0.02
 C114-C314 \\sim C41-C329
 with sigma of 0.02
 C166-C262 \\sim C166-C163
 with sigma of 0.02
 C184-C314 \\sim C165-C329
 with sigma of 0.02
 C242-C246 \\sim C1A-C246
 with sigma of 0.02
 C246-C290 \\sim C246-C74
 with sigma of 0.02
 C246-C289 \\sim C246-C1B
 with sigma of 0.02
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 0.04 and sigma
for terminal atoms of 0.08 within 2A
C146 \\sim C207 \\sim C251 \\sim C253 \\sim C2 \\sim C139 \\sim C9 \\sim C291
\\sim C297 \\sim C21 \\sim C337 \\sim C169 \\sim C339 \\sim C85 \\sim C341
\\sim C171: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C342 \\sim C130 \\sim C255 \\sim C73 \\sim C132 \\sim C301 \\sim C309 \\sim C39
\\sim C155 \\sim C313 \\sim C157 \\sim C315 \\sim C124 \\sim C128 \\sim C126
\\sim C153 \\sim C77 \\sim C307 \\sim C122 \\sim C311: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C235 \\sim C59 \\sim C65 \\sim C131 \\sim C303 \\sim C319 \\sim C5 \\sim C321
\\sim C161 \\sim C81 \\sim C323 \\sim C32 \\sim C79 \\sim C317 \\sim C299 \\sim
C159 \\sim C111 \\sim C325 \\sim C120: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C12 \\sim C114 \\sim C184 \\sim C208 \\sim C262 \\sim C314 \\sim C49 \\sim C241
\\sim C247 \\sim C273 \\sim C163 \\sim C327 \\sim C41 \\sim C329 \\sim C165
\\sim C331 \\sim C83 \\sim C333 \\sim C167 \\sim C335: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C338 \\sim C3 \\sim C103 \\sim C275 \\sim C43 \\sim C345 \\sim C173: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C267 \\sim C69 \\sim C217 \\sim C293 \\sim C205 \\sim C257 \\sim C123: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C242 \\sim C246 \\sim C290 \\sim C289 \\sim C74 \\sim C1A \\sim C1B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C39) \\sim Ueq, Uanis(C315) \\sim Ueq, Uanis(C157) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C301) \\sim Ueq, Uanis(C255) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C255) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C173) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Others
 Sof(C153)=Sof(C307)=Sof(H307)=Sof(C77)=Sof(H77)=Sof(C309)=Sof(C155)=Sof(H155)=
 Sof(C311)=Sof(H311)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C313)=Sof(C157)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C315)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(C122)=Sof(H122)=Sof(C124)=Sof(C126)=Sof(H126)=Sof(C128)=Sof(H128)=
 Sof(C130)=Sof(C132)=Sof(H132)=Sof(C342)=Sof(C255)=Sof(H25C)=Sof(H25D)=
 Sof(H25E)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C301)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=FVAR(1)
 Sof(H37A)=Sof(C79)=Sof(C317)=Sof(C159)=Sof(H15G)=Sof(H15H)=Sof(C319)=
 Sof(H31G)=Sof(H31H)=Sof(C5)=Sof(H5)=Sof(C321)=Sof(C161)=Sof(H161)=Sof(C323)=
 Sof(H32J)=Sof(H32K)=Sof(H32L)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C325)=
 Sof(H325)=1-FVAR(2)
 Sof(C32)=Sof(C120)=Sof(H120)=Sof(C111)=Sof(H11A)=Sof(H11B)=Sof(C235)=Sof(C59)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C131)=Sof(H131)=Sof(H37)=Sof(C299)=Sof(H299)=
 Sof(C151)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C303)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=FVAR(2)
 Sof(C163)=Sof(C327)=Sof(H327)=Sof(C41)=Sof(H41)=Sof(C329)=Sof(C165)=Sof(H165)=
 Sof(C331)=Sof(H331)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C333)=Sof(C167)=
 Sof(H16G)=Sof(H16H)=Sof(H16I)=Sof(C335)=Sof(H33M)=Sof(H33N)=Sof(H33O)=1-FVAR(3)
 Sof(C12)=Sof(H12)=Sof(C114)=Sof(H114)=Sof(C184)=Sof(H184)=Sof(C208)=Sof(C262)=
 Sof(C314)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C241)=Sof(H24G)=Sof(H24H)=
 Sof(H24I)=Sof(C247)=Sof(H24J)=Sof(H24K)=Sof(H24L)=Sof(C273)=Sof(H273)=FVAR(3)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C337)=Sof(H337)=Sof(C169)=Sof(C339)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C341)=
 Sof(H341)=Sof(C171)=Sof(H17D)=Sof(H17E)=1-FVAR(4)
 Sof(C207)=Sof(H20D)=Sof(H20E)=Sof(C251)=Sof(H25A)=Sof(H25B)=Sof(C253)=
 Sof(H253)=Sof(C2)=Sof(H2)=Sof(C139)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C291)=
 Sof(C297)=Sof(H29G)=Sof(H29H)=Sof(H29I)=FVAR(4)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C345)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C173)=Sof(H17F)=Sof(H17G)=Sof(H17H)=1-FVAR(5)
 Sof(C338)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=
 Sof(C103)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(5)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(6)
 Sof(C242)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C290)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C289)=Sof(H28D)=Sof(H28E)=Sof(H28F)=FVAR(6)
7.a Ternary CH refined with riding coordinates:
 C302(H302), C197(H197), C253(H253), C2(H2), C131(H131), C135(H135), C17(H17),
 C299(H299), C5(H5), C161(H161), C337(H337), C341(H341)
7.b Secondary CH2 refined with riding coordinates:
 C276(H27A,H27B), C344(H34D,H34E), C183(H18A,H18B), C207(H20D,H20E), C111(H11A,
 H11B), C251(H25A,H25B), C65(H65A,H65B), C67(H67A,H67B), C159(H15G,H15H),
 C319(H31G,H31H), C21(H21A,H21B), C171(H17D,H17E)
7.c Me refined with riding coordinates:
 C315(H31D,H31E,H31F)
7.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C12(H12), C24(H24), C30(H30), C36(H36), C38(H38),
 C44(H44), C46(H46), C52(H52), C58(H58), C60(H60), C62(H62), C64(H64), C68(H68),
  C70(H70), C82(H82), C90(H90), C94(H94), C110(H110), C112(H112), C114(H114),
 C116(H116), C118(H118), C120(H120), C122(H122), C126(H126), C128(H128),
 C132(H132), C142(H142), C144(H144), C150(H150), C152(H152), C156(H156),
 C158(H158), C160(H160), C164(H164), C176(H176), C178(H178), C180(H180),
 C182(H182), C184(H184), C188(H188), C194(H194), C212(H212), C218(H218),
 C220(H220), C224(H224), C230(H230), C234(H234), C236(H236), C238(H238),
 C248(H248), C250(H250), C254(H254), C256(H256), C258(H258), C260(H260),
 C264(H264), C268(H268), C274(H274), C278(H278), C282(H282), C294(H294),
 C298(H298), C306(H306), C318(H318), C326(H326), C330(H330), C334(H334),
 C346(H346), C87(H87), C45(H45), C181(H181), C91(H91), C185(H185), C95(H95),
 C97(H97), C195(H195), C99(H99), C199(H199), C203(H203), C51(H51), C221(H221),
 C113(H113), C229(H229), C233(H233), C348(H348), C121(H121), C123(H123),
 C125(H125), C257(H257), C129(H129), C261(H261), C263(H263), C133(H133),
 C269(H269), C271(H271), C273(H273), C277(H277), C281(H281), C285(H285),
 C37(H37), C37(H37A), C307(H307), C77(H77), C155(H155), C311(H311), C325(H325),
 C327(H327), C41(H41), C165(H165), C331(H331)
7.e Fitted hexagon refined as free rotating group:
 C122(C124,C126,C128,C130,C132), C153(C307,C77,C309,C155,C311)
7.f Idealised Me refined as rotating group:
 C16(H16D,H16E,H16F), C20(H20A,H20B,H20C), C78(H78A,H78B,H78C), C92(H92A,H92B,
 H92C), C134(H13D,H13E,H13F), C138(H13G,H13H,H13I), C162(H16A,H16B,H16C),
 C170(H17A,H17B,H17C), C190(H19D,H19E,H19F), C198(H19A,H19B,H19C), C200(H20F,
 H20G,H20H), C202(H20I,H20J,H20K), C206(H20L,H20M,H20N), C226(H22D,H22E,H22F),
 C232(H23A,H23B,H23C), C240(H24A,H24B,H24C), C242(H24D,H24E,H24F), C290(H29A,
 H29B,H29C), C316(H31A,H31B,H31C), C320(H32A,H32B,H32C), C324(H32D,H32E,H32F),
 C328(H32G,H32H,H32I), C332(H33G,H33H,H33I), C338(H33A,H33B,H33C), C11(H11F,
 H11G,H11H), C177(H17I,H17J,H17K), C89(H89A,H89B,H89C), C23(H23J,H23K,H23L),
 C191(H19G,H19H,H19I), C3(H3A,H3B,H3C), C49(H49A,H49B,H49C), C201(H20O,H20P,
 H20Q), C103(H10A,H10B,H10C), C53(H53A,H53B,H53C), C213(H21C,H21D,H21E),
 C107(H10D,H10E,H10F), C215(H21F,H21G,H21H), C217(H21I,H21J,H21K), C55(H55A,
 H55B,H55C), C7(H7A,H7B,H7C), C225(H22A,H22B,H22C), C57(H57A,H57B,H57C),
 C115(H11C,H11D,H11E), C231(H23D,H23E,H23F), C239(H23G,H23H,H23I), C241(H24G,
 H24H,H24I), C61(H61A,H61B,H61C), C247(H24J,H24K,H24L), C31(H31I,H31J,H31K),
 C127(H12A,H12B,H12C), C255(H25C,H25D,H25E), C33(H33J,H33K,H33L), C265(H26A,
 H26B,H26C), C69(H69A,H69B,H69C), C139(H13A,H13B,H13C), C283(H28G,H28H,H28I),
 C71(H71A,H71B,H71C), C143(H14A,H14B,H14C), C287(H28A,H28B,H28C), C289(H28D,
 H28E,H28F), C145(H14D,H14E,H14F), C73(H73A,H73B,H73C), C293(H29J,H29K,H29L),
 C295(H29D,H29E,H29F), C297(H29G,H29H,H29I), C301(H30A,H30B,H30C), C151(H15A,
 H15B,H15C), C303(H30D,H30E,H30F), C39(H39A,H39B,H39C), C157(H15D,H15E,H15F),
 C323(H32J,H32K,H32L), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C167(H16G,H16H,
 H16I), C335(H33M,H33N,H33O), C339(H33D,H33E,H33F), C85(H85A,H85B,H85C),
 C43(H43A,H43B,H43C), C345(H34A,H34B,H34C), C173(H17F,H17G,H17H), C74(H74A,H74B,
 H74C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
;
_shelx_res_checksum              73263
_shelx_hkl_checksum              57509
_shelx_fab_checksum              26710
_platon_squeeze_special_details
;
A solvent mask was calculated and 196 electrons were 
found in a volume of 955\%A^3^ in 5 voids per unit cell. 
This is consistent with the presence of 
3[C2H3N], 2[C2H3N], 2[C2H3N], 1[C2H3N], 1[C2H3N] per Unit Cell 
which account for 198 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 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.850