6-Aryl- and 6,7-diaryl-1,3-dimethyl-1<i>H</i>-perimidin-2(3<i>H</i>)-ones: synthesis, conformational stability, crystal structure and optical properties.
Dyatlov, Andrey L.; Filatova, Ekaterina A.; Pozharskii, Alexander F.; Marchenko, Sergey S.; Demidov, Oleg P.; Chernyshev, Anatoly V.; Metelitsa, Anatoly V.; Brig, Sergei S.; Medvedev, Michael G.; Bekmansurov, Danis R.; Morozov, Pavel G.; Gulevskaya, Anna V.; Organic & biomolecular chemistry 23 (2025) 948–959; doi:10.1039/d4ob01680g

data_7160290
_publ_section_title
;
 6-Aryl- and
 6,7-diaryl-1,3-dimethyl-1<i>H</i>-perimidin-2(3<i>H</i>)-ones: synthesis,
 conformational stability, crystal structure and optical properties.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              948
_journal_page_last               959
_journal_paper_doi               10.1039/d4ob01680g
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C30 H24 N2 O'
_chemical_formula_sum            'C30 H24 N2 O'
_chemical_formula_weight         428.51
_chemical_melting_point          524.0(10)
_chemical_name_systematic
1,3-Dimethyl-6-(naphthalen-1-yl)-7-(m-tolyl)-1H-perimidin-2(3H)-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-17 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                87.430(4)
_cell_angle_beta                 85.795(5)
_cell_angle_gamma                83.746(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4559(6)
_cell_length_b                   10.5065(5)
_cell_length_c                   13.4343(8)
_cell_measurement_reflns_used    3367
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      75.8090
_cell_measurement_theta_min      3.2540
_cell_volume                     1182.41(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.49 64-bit (release 15-03-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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   -115.00 -67.00   1.00    4.00    --  -42.35-134.00  62.00   48
  2  \w   -101.00  -9.00   1.00    4.00    --  -42.35 136.00 -51.00   92
  3  \w    -99.00  -8.00   1.00    4.00    --  -42.35 134.00 130.00   91
  4  \w   -114.00 -66.00   1.00    4.00    --  -42.35-136.00-115.00   48
  5  \w     30.00 105.00   1.00    4.00    --   42.35-136.00-115.00   75
  6  \w     29.00 103.00   1.00    4.00    --   42.35-134.00  62.00   74
  7  \w     88.00 178.00   1.00   16.00    --  112.00 136.00 -51.00   90
  8  \w     40.00 124.00   1.00   16.00    --  112.00-134.00  62.00   84
  9  \w     89.00 178.00   1.00   16.00    --  112.00 134.00 130.00   89
 10  \w     40.00 125.00   1.00   16.00    --  112.00-136.00-115.00   85
 11  \w   -117.00 -18.00   1.00    4.00    --  -42.35 -38.00-120.00   99
 12  \w    -67.00  32.00   1.00    4.00    --  -42.35  38.00  60.00   99
 13  \w      1.00  83.00   1.00    4.00    --   42.35 -99.00 -90.00   82
 14  \w    -30.00  70.00   1.00    4.00    --   42.35 -57.00 120.00  100
 15  \w     84.00 178.00   1.00   16.00    --  112.00  30.00 150.00   94
 16  \w     36.00 113.00   1.00   16.00    --  112.00-111.00  60.00   77
 17  \w     57.00 150.00   1.00   16.00    --  112.00 178.00  60.00   93
 18  \w     39.00 138.00   1.00   16.00    --  112.00 -45.00  30.00   99
 19  \w     36.00 145.00   1.00   16.00    --  112.00 -77.00  60.00  109
 20  \w     59.00 178.00   1.00   16.00    --  112.00  15.00  60.00  119
 21  \w     57.00 150.00   1.00   16.00    --  112.00 178.00  90.00   93
 22  \w     40.00 130.00   1.00   16.00    --  112.00-141.00  87.35   90
 23  \w     30.00 110.00   1.00   16.00    --  112.00 -95.00-180.00   80
 24  \w     36.00 113.00   1.00   16.00    --  112.00-111.00 -90.00   77
 25  \w     36.00 113.00   1.00   16.00    --  112.00-111.00 150.00   77
 26  \w     36.00 140.00   1.00   16.00    --  112.00 -30.00-150.00  104
 27  \w     36.00  65.00   1.00   16.00    --  112.00-111.00  90.00   29
 28  \w     85.00 111.00   1.00   16.00    --  112.00-111.00  90.00   26
 29  \w     36.00 113.00   1.00   16.00    --  112.00-111.00 120.00   77
 30  \w    126.00 152.00   1.00   16.00    --  112.00 111.00  90.00   26
 31  \w     47.00 113.00   1.00   16.00    --  112.00-111.00-120.00   66
 32  \w     73.00 109.00   1.00   16.00    --  112.00 -95.00 120.00   36
 33  \w     83.00 176.00   1.00   16.00    --  112.00  61.00   0.00   93
 34  \w     39.00  65.00   1.00   16.00    --  112.00 -77.00-150.00   26
 35  \w    109.00 144.00   1.00   16.00    --  112.00 -77.00-150.00   35
 36  \w     39.00 101.00   1.00   16.00    --  112.00-111.00-150.00   62
 37  \w    122.00 178.00   1.00   16.00    --  112.00  30.00 -30.00   56
 38  \w     94.00 131.00   1.00   16.00    --  112.00  30.00 -60.00   37
 39  \w     36.00 102.00   1.00   16.00    --  112.00 -95.00 -90.00   66
 40  \w     61.00 125.00   1.00   16.00    --  112.00 -30.00  30.00   64
 41  \w     61.00 122.00   1.00   16.00    --  112.00 178.00  30.00   61
 42  \w     70.00  96.00   1.00   16.00    --  112.00 178.00 150.00   26
 43  \w     84.00 141.00   1.00   16.00    --  112.00  61.00 -60.00   57
 44  \w    105.00 141.00   1.00   16.00    --  112.00 -68.00 -82.52   36
 45  \w     88.00 140.00   1.00   16.00    --  112.00 -61.00  30.00   52
 46  \w    102.00 165.00   1.00   16.00    --  112.00 -15.00 -90.00   63
 47  \w     47.00  73.00   1.00   16.00    --  112.00 -61.00  30.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1835458000
_diffrn_orient_matrix_UB_12      0.0153619000
_diffrn_orient_matrix_UB_13      0.0128677000
_diffrn_orient_matrix_UB_21      -0.0079153000
_diffrn_orient_matrix_UB_22      0.0057928000
_diffrn_orient_matrix_UB_23      -0.1143354000
_diffrn_orient_matrix_UB_31      0.0000696000
_diffrn_orient_matrix_UB_32      -0.1466936000
_diffrn_orient_matrix_UB_33      0.0011363000
_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  0.0900
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23509
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.456
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         4912
_refine_ls_number_restraints     665
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2844
_reflns_number_total             4912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob01680g2.cif
_cod_data_source_block           d_53_2_100_autored
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '523-525' was changed to
'524.0(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160289--7160292.cif.
;
_cod_database_code               7160290
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C30 H24 N2 O'
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.885
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O15-C2 \\sim O15A-C2A
 with sigma of 0.02
 N3-C16 \\sim N3A-C16A
 with sigma of 0.02
 N3-C4 \\sim N3A-C4A
 with sigma of 0.02
 N1-C14 \\sim N1A-C14A
 with sigma of 0.02
 N3-C2 \\sim N3A-C2A
 with sigma of 0.02
 N1-C12 \\sim N1A-C12A
 with sigma of 0.02
 N1-C2 \\sim N1A-C2A
 with sigma of 0.02
 C4-C13 \\sim C4A-C13A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C13-C8 \\sim C13A-C8A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C28-C33 \\sim C28A-C33A
 with sigma of 0.02
 C4-C16 \\sim C4A-C16A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C2-C16 \\sim C2A-C16A
 with sigma of 0.04
 C2-C14 \\sim C2A-C14A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C9-C17 \\sim C9A-C17A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C7-C24 \\sim C7A-C24A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C33-C24 \\sim C33A-C24A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C17-C23 \\sim C17A-C23A
 with sigma of 0.02
 C26-C25 \\sim C26A-C25A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C21-C19 \\sim C21A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 O15-N3 \\sim O15A-N3A
 with sigma of 0.04
 O15-N1 \\sim O15A-N1A
 with sigma of 0.04
 N3-N1 \\sim N3A-N1A
 with sigma of 0.04
 N3-C13 \\sim N3A-C13A
 with sigma of 0.04
 N3-C5 \\sim N3A-C5A
 with sigma of 0.04
 N1-C13 \\sim N1A-C13A
 with sigma of 0.04
 N1-C11 \\sim N1A-C11A
 with sigma of 0.04
 C4-C8 \\sim C4A-C8A
 with sigma of 0.04
 C4-C12 \\sim C4A-C12A
 with sigma of 0.04
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C13-C9 \\sim C13A-C9A
 with sigma of 0.04
 C13-C7 \\sim C13A-C7A
 with sigma of 0.04
 C13-C11 \\sim C13A-C11A
 with sigma of 0.04
 C13-C5 \\sim C13A-C5A
 with sigma of 0.04
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C8-C17 \\sim C8A-C17A
 with sigma of 0.04
 C8-C6 \\sim C8A-C6A
 with sigma of 0.04
 C8-C24 \\sim C8A-C24A
 with sigma of 0.04
 C12-C2 \\sim C12A-C2A
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
 C28-C32 \\sim C28A-C32A
 with sigma of 0.04
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 C28-C24 \\sim C28A-C24A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C9-C7 \\sim C9A-C7A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C9-C18 \\sim C9A-C18A
 with sigma of 0.04
 C9-C23 \\sim C9A-C23A
 with sigma of 0.04
 C32-C24 \\sim C32A-C24A
 with sigma of 0.04
 C32-C30 \\sim C32A-C30A
 with sigma of 0.04
 C7-C5 \\sim C7A-C5A
 with sigma of 0.04
 C7-C33 \\sim C7A-C33A
 with sigma of 0.04
 C7-C25 \\sim C7A-C25A
 with sigma of 0.04
 C10-C17 \\sim C10A-C17A
 with sigma of 0.04
 C33-C25 \\sim C33A-C25A
 with sigma of 0.04
 C33-C29 \\sim C33A-C29A
 with sigma of 0.04
 C33-C27 \\sim C33A-C27A
 with sigma of 0.04
 C33-C31 \\sim C33A-C31A
 with sigma of 0.04
 C17-C22 \\sim C17A-C22A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C6-C24 \\sim C6A-C24A
 with sigma of 0.04
 C26-C24 \\sim C26A-C24A
 with sigma of 0.04
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 C29-C27 \\sim C29A-C27A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C18-C23 \\sim C18A-C23A
 with sigma of 0.04
 C18-C21 \\sim C18A-C21A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C23-C21 \\sim C23A-C21A
 with sigma of 0.04
 C21-C20 \\sim C21A-C20A
 with sigma of 0.04
 C22-C19 \\sim C22A-C19A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C31A) = Uanis(C32)
Uanis(C25A) = Uanis(C32A)
Uanis(C24A) = Uanis(C24)
Uanis(C30A) = Uanis(C30)
Uanis(C29A) = Uanis(C27A)
Uanis(C33A) = Uanis(C33)
Uanis(C21) = Uanis(C21A)
Uanis(C20A) = Uanis(C20)
Uanis(C23A) = Uanis(C23)
Uanis(C18A) = Uanis(C18)
Uanis(C17A) = Uanis(C17)
Uanis(C2A) = Uanis(C2)
Uanis(C4A) = Uanis(C4)
Uanis(C6A) = Uanis(C6)
Uanis(N3A) = Uanis(N3)
Uanis(C16) = Uanis(C14A)
Uanis(C16A) = Uanis(C14)
Uanis(C10A) = Uanis(C6)
Uanis(O15) = Uanis(O15A)
4. Rigid body (RIGU) restrains
 C26, C22, C10A, N1A, C30A, C16, C24A, C18, C2A, C24, C25, C16A, C31, C4A, C27,
  C29, C20, C29A, C14, C23, C13, C23A, C4, C6A, C8, C28, C12, N3, C32, C13A, C7,
  C2, C11, C19, C10, C30, C33, N1, O15A, C6, O15, C17, C9, C5, C26A, C17A, C31A,
  C19A, C25A, C21A, C7A, C9A, C32A, C28A, C18A, C20A, C8A, C5A, C22A, C27A,
 C14A, C33A, N3A, C11A, C21, C12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C30A)=Sof(H30A)=Sof(O15A)=Sof(C2A)=Sof(N1A)=Sof(N3A)=Sof(C12A)=Sof(C14A)=
 Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C4A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C13A)=Sof(C11A)=Sof(H11A)=Sof(C5A)=Sof(H5A)=Sof(C8A)=Sof(C10A)=Sof(H10A)=
 Sof(C6A)=Sof(H6A)=Sof(C9A)=Sof(C7A)=Sof(C17A)=Sof(C24A)=Sof(C18A)=Sof(H18A)=
 Sof(C23A)=Sof(H23A)=Sof(C25A)=Sof(H25A)=Sof(C33A)=Sof(C32A)=Sof(H32A)=
 Sof(C19A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=Sof(C26A)=Sof(H26A)=
 Sof(C28A)=Sof(C27A)=Sof(H27A)=Sof(C31A)=Sof(H31A)=Sof(C20A)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C29A)=Sof(H29A)=1-FVAR(1)
 Sof(O15)=Sof(N3)=Sof(N1)=Sof(C4)=Sof(C13)=Sof(C8)=Sof(C12)=Sof(C28)=Sof(C2)=
 Sof(C9)=Sof(C32)=Sof(H32)=Sof(C7)=Sof(C11)=Sof(H11)=Sof(C5)=Sof(H5)=Sof(C10)=
 Sof(H10)=Sof(C33)=Sof(C17)=Sof(C6)=Sof(H6)=Sof(C26)=Sof(H26)=Sof(C16)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C25)=Sof(H25)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C24)=Sof(C29)=Sof(H29)=Sof(C18)=Sof(H18)=Sof(C27)=Sof(H27)=
 Sof(C23)=Sof(H23)=Sof(C31)=Sof(H31)=Sof(C30)=Sof(H30)=Sof(C21)=Sof(H21)=
 Sof(C22)=Sof(H22)=Sof(C19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C11(H11), C5(H5), C10(H10), C6(H6), C26(H26), C25(H25), C29(H29),
 C18(H18), C27(H27), C23(H23), C31(H31), C30(H30), C21(H21), C22(H22),
 C30A(H30A), C11A(H11A), C5A(H5A), C10A(H10A), C6A(H6A), C18A(H18A), C23A(H23A),
  C25A(H25A), C32A(H32A), C22A(H22A), C21A(H21A), C26A(H26A), C27A(H27A),
 C31A(H31A), C29A(H29A)
6.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C14A(H14D,H14E,
 H14F), C16A(H16D,H16E,H16F), C20A(H20D,H20E,H20F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              6937
_shelx_fab_checksum              45685
_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 1.808
_oxdiff_exptl_absorpt_empirical_full_min 0.229