Emission enhancement in a luminescent polychlorinated diphenylpyridylmethyl radical through coordination to silver(I).
Mibu, Takuto; Matsuoka, Ryota; Nagasaka, Masanari; Kusamoto, Tetsuro; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2265–2270; doi:10.1039/d4dt03129f

data_7717685
_publ_section_title
;
 Emission enhancement in a luminescent polychlorinated
 diphenylpyridylmethyl radical through coordination to silver(I).
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2265
_journal_page_last               2270
_journal_paper_doi               10.1039/d4dt03129f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'2(F3 Sb0.5), C31.572 H10.524 Ag0.919 Cl14.032 N1.754, C4.428 H1.476 Ag0.081 Cl1.968 N0.246'
_chemical_formula_sum            'C36 H12 Ag Cl16 F6 N2 Sb'
_chemical_formula_weight         1383.30
_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
_audit_creation_date             2023-12-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-08 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                110.462(2)
_cell_angle_beta                 92.463(2)
_cell_angle_gamma                106.895(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6295(2)
_cell_length_b                   14.5514(3)
_cell_length_c                   15.1131(3)
_cell_measurement_reflns_used    19179
_cell_measurement_temperature    123.00
_cell_measurement_theta_max      31.4330
_cell_measurement_theta_min      2.5480
_cell_volume                     2262.72(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_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_temperature      123.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -38.00  62.00   0.25    2.57    --  -11.26  75.00-163.00  400
  2  \w    -19.00  43.00   0.25    2.57    --  -11.26  57.00-180.00  248
  3  \w     -7.00  54.00   0.25    2.57    --   12.67  57.00   0.00  244
  4  \w      9.00  86.00   0.25    2.57    --   12.67  57.00  90.00  308
  5  \w     39.00  64.00   0.25    2.57    --   12.67 179.00 120.00  100
  6  \w    -89.00 -64.00   0.25    2.57    --  -11.26 179.00  60.00  100
  7  \w    -66.00  17.00   0.25    2.57    --  -11.26 -75.00  68.00  332
  8  \w     50.00  89.00   0.25    2.57    --   12.67-179.00  90.00  156
  9  \w    -87.00 -50.00   0.25    2.57    --  -11.26-179.00-150.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0090706000
_diffrn_orient_matrix_UB_12      -0.0470417000
_diffrn_orient_matrix_UB_13      -0.0281845000
_diffrn_orient_matrix_UB_21      -0.0280019000
_diffrn_orient_matrix_UB_22      -0.0236049000
_diffrn_orient_matrix_UB_23      0.0309435000
_diffrn_orient_matrix_UB_31      -0.0574908000
_diffrn_orient_matrix_UB_32      -0.0161167000
_diffrn_orient_matrix_UB_33      -0.0287137000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.523
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, diisopropyl ether'
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.088
_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     902
_refine_ls_number_reflns         10365
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0262P)^2^+0.9722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8534
_reflns_number_total             10365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03129f2.cif
_cod_data_source_block           tm144-dcm-diiso-rt_rename
_cod_depositor_comments          'Adding full bibliography for 7717685.cif.'
_cod_original_cell_volume        2262.72(8)
_cod_database_code               7717685
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Sb F Ag Cl'
_shelx_estimated_absorpt_t_max   0.923
_shelx_estimated_absorpt_t_min   0.671
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Ag1-N1 \\sim Ag1A-N1
 with sigma of 0.02
 Ag1-N2 \\sim Ag1A-N2
 with sigma of 0.02
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 Cl16-C36 \\sim Cl4A-C36A
 with sigma of 0.02
 C19-Ag1A \\sim C19A-Ag1A
 with sigma of 0.04
 Cl15-C33 \\sim Cl6A-C33A
 with sigma of 0.04
 Ag1-N2 \\sim Ag1-N2A
 with sigma of 0.02
 C21-C25 \\sim C21A-C25A
 with sigma of 0.04
 Cl10-C22 \\sim Cl5A-C22A
 with sigma of 0.02
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 Cl13-C30 \\sim Cl7A-C30A
 with sigma of 0.02
 Cl9-C20 \\sim Cl1A-C20A
 with sigma of 0.02
 C22-C20 \\sim C22A-C20A
 with sigma of 0.04
 C23-Ag1A \\sim C23A-Ag1A
 with sigma of 0.04
 Cl11-C26 \\sim Cl3A-C26A
 with sigma of 0.02
 C24-C36 \\sim C24A-C36A
 with sigma of 0.04
 Cl14-C32 \\sim Cl-C32A
 with sigma of 0.02
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 Cl12-C28 \\sim Cl2A-C28A
 with sigma of 0.02
 C30-C26 \\sim C30A-C26A
 with sigma of 0.04
 Cl15-C34 \\sim Cl6A-C34A
 with sigma of 0.02
 Cl12-C27 \\sim Cl2A-C27A
 with sigma of 0.04
 N2-C19 \\sim N2A-C19A
 with sigma of 0.02
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 N2-C23 \\sim N2A-C23A
 with sigma of 0.02
 N2-Ag1A \\sim N2A-Ag1A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C25-C31 \\sim C25A-C31A
 with sigma of 0.04
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 C29-C27 \\sim C29A-C27A
 with sigma of 0.04
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C21-C24 \\sim C21A-C24A
 with sigma of 0.02
 C32-C36 \\sim C32A-C36A
 with sigma of 0.04
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C25-C30 \\sim C25A-C30A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 Cl14-C33 \\sim Cl-C33A
 with sigma of 0.04
 C24-C31 \\sim C24A-C31A
 with sigma of 0.02
 Cl12-C29 \\sim Cl2A-C29A
 with sigma of 0.04
 C31-C36 \\sim C31A-C36A
 with sigma of 0.02
 Cl15-C35 \\sim Cl6A-C35A
 with sigma of 0.04
 N2-C22 \\sim N2A-C22A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 N2-C20 \\sim N2A-C20A
 with sigma of 0.04
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 C19-C23 \\sim C19A-C23A
 with sigma of 0.04
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C21-C31 \\sim C21A-C31A
 with sigma of 0.04
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
 C25-C29 \\sim C25A-C29A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C20-C24 \\sim C20A-C24A
 with sigma of 0.04
 C24-C32 \\sim C24A-C32A
 with sigma of 0.04
 C24-C30 \\sim C24A-C30A
 with sigma of 0.04
 C35-C34 \\sim C35A-C34A
 with sigma of 0.02
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 Ag1-C19 \\sim Ag1-C19A
 with sigma of 0.04
 Ag1-C23 \\sim Ag1-C23A
 with sigma of 0.04
 Cl16-C31 \\sim Cl4A-C31A
 with sigma of 0.04
 Cl16-C35 \\sim Cl4A-C35A
 with sigma of 0.04
 Cl10-C21 \\sim Cl5A-C21A
 with sigma of 0.04
 Cl10-C23 \\sim Cl5A-C23A
 with sigma of 0.04
 C36-C34 \\sim C36A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 Cl13-C25 \\sim Cl7A-C25A
 with sigma of 0.04
 C30-C28 \\sim C30A-C28A
 with sigma of 0.04
 Cl13-C29 \\sim Cl7A-C29A
 with sigma of 0.04
 Cl9-C19 \\sim Cl1A-C19A
 with sigma of 0.04
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 Cl9-C21 \\sim Cl1A-C21A
 with sigma of 0.04
 Cl11-C25 \\sim Cl3A-C25A
 with sigma of 0.04
 Cl11-C27 \\sim Cl3A-C27A
 with sigma of 0.04
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 Cl14-C31 \\sim Cl-C31A
 with sigma of 0.04
 C5-C1 \\sim C5A-C1A
 with sigma of 0.04
 Cl1-C2 \\sim Cl8A-C2A
 with sigma of 0.02
 C11-C9 \\sim C9A-C11A
 with sigma of 0.04
 Cl7-C16 \\sim Cl1B-C16A
 with sigma of 0.02
 N1-C2 \\sim N1A-C2A
 with sigma of 0.04
 C6-C4 \\sim C6A-C4A
 with sigma of 0.04
 Cl4-C10 \\sim Cl1C-C10A
 with sigma of 0.02
 C8-C10 \\sim C12A-C10A
 with sigma of 0.04
 Cl3-C12 \\sim Cl17-C8A
 with sigma of 0.02
 N1-C5 \\sim N1A-C5A
 with sigma of 0.02
 C7-C11 \\sim C7A-C9A
 with sigma of 0.04
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 C1-Ag1A \\sim C1A-Ag1A
 with sigma of 0.04
 N1-Ag1A \\sim N1A-Ag1A
 with sigma of 0.02
 C6-C12 \\sim C6A-C8A
 with sigma of 0.04
 Ag1-N1 \\sim Ag1-N1A
 with sigma of 0.02
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 Cl5-C8 \\sim Cl20-C12A
 with sigma of 0.02
 C7-C12 \\sim C7A-C8A
 with sigma of 0.02
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 Cl4-C11 \\sim Cl1C-C9A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C7-C3 \\sim C7A-C3A
 with sigma of 0.04
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C3-C6 \\sim C3A-C6A
 with sigma of 0.02
 C5-Ag1A \\sim C5A-Ag1A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C6-C13 \\sim C6A-C13A
 with sigma of 0.02
 C6-C8 \\sim C6A-C12A
 with sigma of 0.04
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C13-C18 \\sim C13A-C18A
 with sigma of 0.02
 C11-C12 \\sim C9A-C8A
 with sigma of 0.02
 C11-C10 \\sim C9A-C10A
 with sigma of 0.02
 C17-C15 \\sim C17A-C15A
 with sigma of 0.04
 C9-C8 \\sim C11A-C12A
 with sigma of 0.02
 C9-C10 \\sim C11A-C10A
 with sigma of 0.02
 Cl8-C18 \\sim Cl9A-C18A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 Cl2-C4 \\sim Cl18-C4A
 with sigma of 0.02
 Cl4-C9 \\sim Cl1C-C11A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 C17-C16 \\sim C17A-C16A
 with sigma of 0.02
 C7-C9 \\sim C7A-C11A
 with sigma of 0.04
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C5-C3 \\sim C5A-C3A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C3-C13 \\sim C3A-C13A
 with sigma of 0.04
 Ag1-C5 \\sim Ag1-C5A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 Ag1-C1 \\sim Ag1-C1A
 with sigma of 0.04
 C6-C14 \\sim C6A-C14A
 with sigma of 0.04
 Cl5-C7 \\sim Cl20-C7A
 with sigma of 0.04
 C6-C18 \\sim C6A-C18A
 with sigma of 0.04
 Cl5-C9 \\sim Cl20-C11A
 with sigma of 0.04
 C13-C17 \\sim C13A-C17A
 with sigma of 0.04
 Cl8-C13 \\sim Cl9A-C13A
 with sigma of 0.04
 Cl8-C17 \\sim Cl9A-C17A
 with sigma of 0.04
 C14-C18 \\sim C14A-C18A
 with sigma of 0.04
 Cl3-C7 \\sim Cl17-C7A
 with sigma of 0.04
 C8-C12 \\sim C12A-C8A
 with sigma of 0.04
 Cl3-C11 \\sim Cl17-C9A
 with sigma of 0.04
 Cl2-C5 \\sim Cl18-C5A
 with sigma of 0.04
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
 Cl2-C3 \\sim Cl18-C3A
 with sigma of 0.04
 C12-C10 \\sim C8A-C10A
 with sigma of 0.04
 Cl6-C13 \\sim Cl19-C13A
 with sigma of 0.04
 Cl6-C15 \\sim Cl19-C15A
 with sigma of 0.04
 Cl1-C1 \\sim Cl8A-C1A
 with sigma of 0.04
 Cl1-C3 \\sim Cl8A-C3A
 with sigma of 0.04
 Cl7-C17 \\sim Cl1B-C17A
 with sigma of 0.04
 Cl7-C15 \\sim Cl1B-C15A
 with sigma of 0.04
 Cl6-C14 \\sim Cl19-C14A
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C7-C13 \\sim C7A-C13A
 with sigma of 0.04
 C7-C8 \\sim C7A-C12A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F3A \\sim F3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
F2A \\sim F2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Ag1A \\sim Ag1: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F1A \\sim F1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Cl1A \\sim Cl9: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl14 \\sim Cl: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl2A \\sim Cl12: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl15 \\sim Cl6A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl3A \\sim Cl11: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl16 \\sim Cl4A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl13 \\sim Cl7A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl1 \\sim Cl8A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl19 \\sim Cl6: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl2 \\sim Cl18: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl17 \\sim Cl3: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl1C \\sim Cl4: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl9A \\sim Cl8: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl1B \\sim Cl7: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F5 \\sim F5A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
F6 \\sim F6A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
F4A \\sim F4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(Ag1A) = Uanis(Ag1)
Uanis(F3) = Uanis(F3A)
Uanis(F1) = Uanis(F1A)
Uanis(F2) = Uanis(F2A)
4. Others
 Sof(Ag1A)=1-FVAR(1)
 Sof(Ag1)=FVAR(1)
 Sof(Cl4A)=Sof(Cl5A)=Sof(Cl7A)=Sof(Cl1A)=Sof(Cl3A)=Sof(Cl)=Sof(Cl2A)=Sof(Cl6A)=
 Sof(N2A)=Sof(C19A)=Sof(H19A)=Sof(C22A)=Sof(C21A)=Sof(C23A)=Sof(H23A)=Sof(C25A)=
 Sof(C20A)=Sof(C24A)=Sof(C31A)=Sof(C29A)=Sof(H29A)=Sof(C27A)=Sof(H27A)=
 Sof(C32A)=Sof(C36A)=Sof(C33A)=Sof(H33A)=Sof(C30A)=Sof(C28A)=Sof(C35A)=
 Sof(H35A)=Sof(C26A)=Sof(C34A)=1-FVAR(2)
 Sof(Cl16)=Sof(Cl10)=Sof(Cl13)=Sof(Cl9)=Sof(Cl11)=Sof(Cl14)=Sof(Cl12)=
 Sof(Cl15)=Sof(N2)=Sof(C19)=Sof(H19)=Sof(C22)=Sof(C21)=Sof(C23)=Sof(H23)=
 Sof(C25)=Sof(C20)=Sof(C24)=Sof(C31)=Sof(C29)=Sof(H29)=Sof(C27)=Sof(H27)=
 Sof(C32)=Sof(C36)=Sof(C33)=Sof(H33)=Sof(C30)=Sof(C28)=Sof(C35)=Sof(H35)=
 Sof(C26)=Sof(C34)=FVAR(2)
 Sof(Cl20)=Sof(Cl9A)=Sof(Cl17)=Sof(Cl18)=Sof(Cl19)=Sof(Cl8A)=Sof(Cl1B)=
 Sof(Cl1C)=Sof(N1A)=Sof(C7A)=Sof(C5A)=Sof(H5A)=Sof(C1A)=Sof(H1A)=Sof(C3A)=
 Sof(C2A)=Sof(C6A)=Sof(C4A)=Sof(C13A)=Sof(C9A)=Sof(H9A)=Sof(C11A)=Sof(H11A)=
 Sof(C14A)=Sof(C12A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C8A)=Sof(C15A)=Sof(H15A)=
 Sof(C10A)=Sof(C16A)=1-FVAR(3)
 Sof(Cl5)=Sof(Cl8)=Sof(Cl3)=Sof(Cl2)=Sof(Cl6)=Sof(Cl1)=Sof(Cl7)=Sof(Cl4)=
 Sof(N1)=Sof(C7)=Sof(C5)=Sof(H5)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(C2)=Sof(C6)=
 Sof(C4)=Sof(C13)=Sof(C11)=Sof(H11)=Sof(C9)=Sof(H9)=Sof(C14)=Sof(C8)=Sof(C17)=
 Sof(H17)=Sof(C18)=Sof(C12)=Sof(C15)=Sof(H15)=Sof(C10)=Sof(C16)=FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=1-FVAR(4)
 Sof(F6A)=Sof(F4A)=Sof(F5A)=FVAR(4)
 Sof(F2A)=Sof(F1A)=Sof(F3A)=1-FVAR(5)
 Sof(F3)=Sof(F1)=Sof(F2)=FVAR(5)
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C23(H23), C1(H1), C11(H11), C29(H29), C9(H9), C27(H27),
 C17(H17), C33(H33), C15(H15), C35(H35), C19A(H19A), C23A(H23A), C29A(H29A),
 C27A(H27A), C33A(H33A), C35A(H35A), C5A(H5A), C1A(H1A), C9A(H9A), C11A(H11A),
 C17A(H17A), C15A(H15A)
;
_shelx_res_checksum              21829
_shelx_hkl_checksum              83534
_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 1.746
_oxdiff_exptl_absorpt_empirical_full_min 0.583