Radical cation salts of dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene: characteristic crystal structures and properties
Dhara, Barun; Bulgarevich, Kirill; Takimiya, Kazuo; CrystEngComm 27 (2025) 6333–6340; doi:10.1039/D5CE00680E

data_1575422
_publ_section_title
;
 Radical cation salts of
 dinaphtho[2,3-b:2&#x2032;,3&#x2032;-f]thieno[3,2-b]thiophene:
 characteristic crystal structures and properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              6333
_journal_page_last               6340
_journal_paper_doi               10.1039/D5CE00680E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C22 H12 S2, 0.667(F6 P), 0.667(C6 H5 Cl)'
_chemical_formula_sum            'C26 H15.33 Cl0.67 F4 P0.67 S2'
_chemical_formula_weight         512.12
_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             2025-02-17
_audit_creation_method
;
Olex2 1.5-ac7-012
(compiled 2024.11.06 svn.r97f918c9 for Rigaku Oxford Diffraction, GUI svn.r7082)
;
_audit_update_record
;
2025-07-06 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.7660(10)
_cell_angle_beta                 105.661(2)
_cell_angle_gamma                103.1000(10)
_cell_formula_units_Z            3
_cell_length_a                   10.6725(2)
_cell_length_b                   10.8448(2)
_cell_length_c                   15.9759(3)
_cell_measurement_reflns_used    11741
_cell_measurement_temperature    300
_cell_measurement_theta_max      74.8500
_cell_measurement_theta_min      3.0280
_cell_volume                     1643.51(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac7-012 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-012 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.935
_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    -69.00  24.00   0.50    4.00    --  -48.16  77.00 -90.00  186
  2  \w    -24.00  24.00   0.50    4.00    --   48.16 -19.00-150.00   96
  3  \w    -24.00  24.00   0.50    4.00    --   48.16 -19.00  60.00   96
  4  \w     36.00 119.00   0.50    4.00    --   48.16  57.00   0.00  166
  5  \w    -23.00  40.00   0.50    4.00    --   48.16 -37.00  90.00  126
  6  \w    -24.00  24.00   0.50    4.00    --   48.16 -19.00 120.00   96
  7  \w   -111.00 -28.00   0.50   12.00    --  -97.00 125.00-120.00  166
  8  \w   -169.00 -78.00   0.50   12.00    --  -97.00 -73.00 108.80  182
  9  \w   -167.00 -91.00   0.50   12.00    --  -97.00 -99.00 -60.00  152
 10  \w   -111.00 -28.00   0.50   12.00    --  -97.00 125.00  90.00  166
 11  \w    -68.00 -25.00   0.50   12.00    --  -97.00  57.00  90.00   86
 12  \w   -167.00 -91.00   0.50   12.00    --  -97.00 -99.00  90.00  152
 13  \w    -68.00 -25.00   0.50   12.00    --  -97.00  57.00 120.00   86
 14  \w   -111.00 -28.00   0.50   12.00    --  -97.00 125.00 -90.00  166
 15  \w    -68.00 -25.00   0.50   12.00    --  -97.00  57.00   0.00   86
 16  \w   -167.00 -91.00   0.50   12.00    --  -97.00 -99.00-180.00  152
 17  \w   -109.00 -25.00   0.50   12.00    --  -97.00  77.00-150.00  168
 18  \w   -166.00 -82.00   0.50   12.00    --  -97.00-125.00 120.00  168
 19  \w   -166.00 -82.00   0.50   12.00    --  -97.00-125.00   0.00  168
 20  \w     35.00 106.00   0.50   12.00    --  104.77 -99.00 -30.00  142
 21  \w     33.00  64.00   0.50   12.00    --  104.77 -57.00   0.00   62
 22  \w     33.00  64.00   0.50   12.00    --  104.77 -57.00 -30.00   62
 23  \w     35.00 106.00   0.50   12.00    --  104.77 -99.00 150.00  142
 24  \w     35.00 106.00   0.50   12.00    --  104.77 -99.00  30.00  142
 25  \w     36.00 111.00   0.50   12.00    --  104.77-125.00 -90.00  150
 26  \w     35.00 106.00   0.50   12.00    --  104.77 -99.00   0.00  142
 27  \w     97.00 175.00   0.50   12.00    --  104.77  37.00-180.00  156
 28  \w     92.00 175.00   0.50   12.00    --  104.77  57.00 150.00  166
 29  \w     36.00 119.00   0.50    4.00    --   48.16  57.00 -30.00  166
 30  \w     36.00 119.00   0.50    4.00    --   48.16  57.00 -90.00  166
 31  \w     28.00 119.00   0.50    4.00    --   48.16  77.00 150.00  182
 32  \w     36.00 119.00   0.50    4.00    --   48.16  57.00 120.00  166
 33  \w     28.00 119.00   0.50    4.00    --   48.16  77.00  60.00  182
 34  \w     28.00 119.00   0.50    4.00    --   48.16  77.00  30.00  182
 35  \w     28.00 119.00   0.50    4.00    --   48.16  77.00-150.00  182
 36  \w   -169.00-102.00   0.50   12.00    --  -97.00 -76.00 145.64  134
 37  \w   -169.00 -76.00   0.50   12.00    --  -97.00 -77.00  60.00  186
 38  \w   -169.00 -80.00   0.50   12.00    --  -97.00 -69.00 -59.80  178
 39  \w   -169.00 -78.00   0.50   12.00    --  -97.00 -72.00-110.51  182
 40  \w   -169.00 -81.00   0.50   12.00    --  -97.00 -64.00   9.67  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0465857000
_diffrn_orient_matrix_UB_12      0.0500439000
_diffrn_orient_matrix_UB_13      0.1055200000
_diffrn_orient_matrix_UB_21      0.1181751000
_diffrn_orient_matrix_UB_22      0.1148705000
_diffrn_orient_matrix_UB_23      0.0029063000
_diffrn_orient_matrix_UB_31      -0.0935209000
_diffrn_orient_matrix_UB_32      0.0893460000
_diffrn_orient_matrix_UB_33      -0.0047847000
_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  0.0522
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36922
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.651
_diffrn_reflns_theta_min         4.417
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             782
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         6551
_refine_ls_number_restraints     1783
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.8129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5040
_reflns_number_total             6551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00680e2.cif
_cod_data_source_block           dntt-pf6-300k
_cod_depositor_comments
'Adding full bibliography for 1575411--1575428.cif.'
_cod_original_cell_volume        1643.50(6)
_cod_database_code               1575422
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C39H23ClF6PS3
_diffrn_oxdiff_digest_hkl
;
010aafc3f37a8c7d39e16b15b63fcff52fa6ba
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C48-C1 = C47-C1 = C47-C46 = C49-C48 = C49-C45 = C46-C45
 1.42 with sigma of 0.02
 S25-C13 \\sim S25A-C13A
 with sigma of 0.02
 C28-C34 \\sim C28A-C34A
 with sigma of 0.04
 S25-C24 \\sim S25A-C24A
 with sigma of 0.02
 C23-C21 \\sim C23A-C21A
 with sigma of 0.04
 C27-C35 \\sim C27A-C35A
 with sigma of 0.04
 S36-C35 \\sim S36A-C35A
 with sigma of 0.02
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 S36-C14 \\sim S36A-C14A
 with sigma of 0.02
 C22-C16 \\sim C22A-C16A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C13-C24 \\sim C13A-C24A
 with sigma of 0.04
 C26-C35 \\sim C26A-C35A
 with sigma of 0.02
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C33-C31 \\sim C33A-C31A
 with sigma of 0.04
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C26-C13 \\sim C26A-C13A
 with sigma of 0.02
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C15-C23 \\sim C15A-C23A
 with sigma of 0.04
 C26-C34 \\sim C26A-C34A
 with sigma of 0.04
 C14-C35 \\sim C14A-C35A
 with sigma of 0.04
 C14-C13 \\sim C14A-C13A
 with sigma of 0.02
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C22-C18 \\sim C22A-C18A
 with sigma of 0.04
 C17-C22 \\sim C17A-C22A
 with sigma of 0.02
 C28-C32 \\sim C28A-C32A
 with sigma of 0.04
 C17-C16 \\sim C17A-C16A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C28-C33 \\sim C28A-C33A
 with sigma of 0.02
 C15-C24 \\sim C15A-C24A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C35-C34 \\sim C35A-C34A
 with sigma of 0.02
 C14-C24 \\sim C14A-C24A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C17-C23 \\sim C17A-C23A
 with sigma of 0.04
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C22-C20 \\sim C22A-C20A
 with sigma of 0.04
 C20-C19 \\sim C20A-C19A
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C13-C27 \\sim C13A-C27A
 with sigma of 0.04
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C13-C35 \\sim C13A-C35A
 with sigma of 0.04
 S25-C26 \\sim S25A-C26A
 with sigma of 0.04
 S25-C15 \\sim S25A-C15A
 with sigma of 0.04
 C27-C33 \\sim C27A-C33A
 with sigma of 0.04
 S25-C14 \\sim S25A-C14A
 with sigma of 0.04
 C16-C24 \\sim C16A-C24A
 with sigma of 0.04
 S25-C23 \\sim S25A-C23A
 with sigma of 0.04
 S36-C26 \\sim S36A-C26A
 with sigma of 0.04
 C35-C33 \\sim C35A-C33A
 with sigma of 0.04
 S36-C15 \\sim S36A-C15A
 with sigma of 0.04
 C33-C29 \\sim C33A-C29A
 with sigma of 0.04
 S36-C13 \\sim S36A-C13A
 with sigma of 0.04
 C21-C19 \\sim C21A-C19A
 with sigma of 0.04
 S36-C34 \\sim S36A-C34A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C26-C14 \\sim C26A-C14A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C49-C1 \\sim C49A-C1A
 with sigma of 0.04
 C46-C1 \\sim C46A-C1A
 with sigma of 0.04
 C45-C49 \\sim C45A-C49A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 Cl44-C45 \\sim Cl-C45A
 with sigma of 0.02
 C49-C46 \\sim C49A-C46A
 with sigma of 0.04
 C49-C48 \\sim C49A-C48A
 with sigma of 0.02
 C47-C1 \\sim C47A-C1A
 with sigma of 0.02
 Cl44-C49 \\sim Cl-C49A
 with sigma of 0.04
 C48-C47 \\sim C48A-C47A
 with sigma of 0.04
 Cl44-C46 \\sim Cl-C46A
 with sigma of 0.04
 C45-C48 \\sim C45A-C48A
 with sigma of 0.04
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C48-C1 \\sim C48A-C1A
 with sigma of 0.02
 P37-F40 \\sim P37-F40A
 with sigma of 0.02
 P37-F41 \\sim P37-F41A
 with sigma of 0.02
 P37-F42 \\sim P37-F42A
 with sigma of 0.02
 P37-F39 \\sim P37-F39A
 with sigma of 0.02
 P37-F38 \\sim P37-F38A
 with sigma of 0.02
 P37-F43 \\sim P37-F43A
 with sigma of 0.02
3. Restrained planarity
 S25, S36, C26, C15, C14, C17, C22, C28, C13, C27, C16, C24, C23, C35, C33,
 C21, C34, C29, C18, C20, C30, C31, C19, C32, C27A, S25A, C13A, C24A, C26A,
 C14A, C15A, C23A, C35A, S36A, C16A, C22A, C28A, C34A, C17A, C21A, C33A, C29A,
 C18A, C20A, C32A, C30A, C19A, C31A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C30A \\sim S25 \\sim C13 \\sim C24 \\sim C26 \\sim C14 \\sim C15 \\sim C23
\\sim C27 \\sim C35 \\sim S36 \\sim C16 \\sim C22 \\sim C16A \\sim C28 \\sim
C34 \\sim C17 \\sim C21 \\sim C15A \\sim C17A \\sim C33 \\sim C29 \\sim C18
\\sim C20 \\sim C24A \\sim C14A \\sim C22A \\sim C18A \\sim C32 \\sim C30 \\sim
C19 \\sim S25A \\sim C23A \\sim C13A \\sim S36A \\sim C21A \\sim C19A \\sim C31
\\sim C26A \\sim C35A \\sim C20A \\sim C27A \\sim C34A \\sim C28A \\sim C33A
\\sim C29A \\sim C32A \\sim C31A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Cl44 \\sim C45 \\sim C49 \\sim C46 \\sim C48 \\sim C47 \\sim C1 \\sim Cl \\sim
C46A \\sim C45A \\sim C47A \\sim C49A \\sim C1A \\sim C48A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
F38 \\sim P37 \\sim F42 \\sim F42A \\sim F39A \\sim F40A \\sim F39 \\sim F40
\\sim F43 \\sim F38A \\sim F43A \\sim F41A \\sim F41: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(C26A) = Uanis(C35A)
5. Rigid body (RIGU) restrains
 C28A, S25, C13, C24, C26, C14, C15, C23, C27, C35, S36, C16, C22, C16A, C28,
 C34, C17, C21, C15A, C17A, C33, C29, C18, C20, C24A, C14A, C22A, C18A, C32,
 C30, C19, S25A, C23A, C13A, S36A, C21A, C19A, C31, C26A, C35A, C20A, C27A,
 C34A, C33A, C29A, C32A, C30A, C31A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl, C46A, C45A, C47A, C49A, C1A, C48A, Cl44, C45, C49, C46, C48, C47, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F38, P37, F42, F42A, F39A, F40A, F39, F40, F43, F38A, F43A, F41A, F41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C27A)=Sof(H27A)=Sof(S25A)=Sof(C13A)=Sof(C24A)=Sof(C26A)=Sof(C14A)=
 Sof(C15A)=Sof(C23A)=Sof(H23A)=Sof(C35A)=Sof(S36A)=Sof(C16A)=Sof(H16A)=
 Sof(C22A)=Sof(C28A)=Sof(C34A)=Sof(H34A)=Sof(C17A)=Sof(C21A)=Sof(H21A)=
 Sof(C33A)=Sof(C29A)=Sof(H29A)=Sof(C18A)=Sof(H18A)=Sof(C20A)=Sof(H20A)=
 Sof(C32A)=Sof(H32A)=Sof(C30A)=Sof(H30A)=Sof(C19A)=Sof(H19A)=Sof(C31A)=
 Sof(H31A)=1-FVAR(1)
 Sof(S25)=Sof(S36)=Sof(C26)=Sof(C15)=Sof(C14)=Sof(C17)=Sof(C22)=Sof(C28)=
 Sof(C13)=Sof(C27)=Sof(H27)=Sof(C16)=Sof(H16)=Sof(C24)=Sof(C23)=Sof(H23)=
 Sof(C35)=Sof(C33)=Sof(C21)=Sof(H21)=Sof(C34)=Sof(H34)=Sof(C29)=Sof(H29)=
 Sof(C18)=Sof(H18)=Sof(C20)=Sof(H20)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=
 Sof(C19)=Sof(H19)=Sof(C32)=Sof(H32)=FVAR(1)
 Sof(C46A)=Sof(H46A)=Sof(Cl)=Sof(C45A)=Sof(C49A)=Sof(H49A)=Sof(C48A)=Sof(H48A)=
 Sof(C47A)=Sof(H47A)=Sof(C1A)=Sof(H1A)=1-FVAR(2)
 Sof(Cl44)=Sof(C45)=Sof(C49)=Sof(H49)=Sof(C46)=Sof(H46)=Sof(C48)=Sof(H48)=
 Sof(C47)=Sof(H47)=Sof(C1)=Sof(H1)=FVAR(2)
 Sof(F38A)=Sof(F42A)=Sof(F39A)=Sof(F40A)=Sof(F43A)=Sof(F41A)=1-FVAR(3)
 Sof(F41)=Sof(F39)=Sof(F38)=Sof(F43)=Sof(F40)=Sof(F42)=FVAR(3)
7.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C27(H27), C16(H16), C23(H23), C8(H8), C3(H3), C21(H21), C7(H7),
 C34(H34), C5(H5), C29(H29), C18(H18), C20(H20), C30(H30), C6(H6), C31(H31),
 C19(H19), C32(H32), C49(H49), C46(H46), C48(H48), C47(H47), C1(H1), C27A(H27A),
  C23A(H23A), C16A(H16A), C34A(H34A), C21A(H21A), C29A(H29A), C18A(H18A),
 C20A(H20A), C32A(H32A), C30A(H30A), C19A(H19A), C31A(H31A), C46A(H46A),
 C49A(H49A), C48A(H48A), C47A(H47A), C1A(H1A)
;
_shelx_res_checksum              91023
_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 1.768
_oxdiff_exptl_absorpt_empirical_full_min 0.670