Deconvoluting capping ligand influence on photophysical properties in tetrathiafulvalene-based diradicaloids.
Lopez, Nathan E.; McNamara, Lauren E.; Anferov, Sophie W.; Anderson, John S.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 908–914; doi:10.1039/d4dt03305a

data_7717733
_publ_section_title
;
 Deconvoluting capping ligand influence on photophysical properties in
 tetrathiafulvalene-based diradicaloids.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              908
_journal_page_last               914
_journal_paper_doi               10.1039/d4dt03305a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C18 H20 Pt2 S8, 2(C32 H12 B F24), C H2 Cl2'
_chemical_formula_sum            'C83 H46 B2 Cl2 F48 Pt2 S8'
_chemical_formula_weight         2694.38
_chemical_name_common            '[((hexadiene)Pt)2Ttftt](BArF4)2'
_chemical_name_systematic
'(\m-1,1',3,3'-tetrathiafulvalene-4,4',5,5'-tetrathiolato cation)-bis(hexa-1,5-diene)-di-platinum(ii) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate dichloromethane solvate'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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             2023-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-08-13 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                81.874(3)
_cell_angle_beta                 71.534(3)
_cell_angle_gamma                78.323(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7858(5)
_cell_length_b                   19.3482(6)
_cell_length_c                   20.0914(6)
_cell_measurement_reflns_used    18647
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      77.4560
_cell_measurement_theta_min      3.3900
_cell_volume                     4600.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.894
_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    -76.00 -50.00   0.50    0.50    --  -48.25  96.00  71.00   52
  2  \w    -21.00  70.00   0.50    0.50    --   48.25 -96.00 -37.00  182
  3  \w   -106.00 -69.00   0.50    3.20    -- -106.00  96.00  71.00   74
  4  \w    -66.00 -35.00   0.50    3.20    -- -106.00  96.00  71.00   62
  5  \w     50.00  75.00   0.50    3.20    --  113.25 -96.00 -37.00   50
  6  \w    145.00 171.00   0.50    3.20    --  113.25  96.00  71.00   52
  7  \w    -60.00  21.00   0.50    0.50    --  -48.25  57.00-180.00  162
  8  \w    -20.00  24.00   0.50    0.50    --  -48.25  19.00 150.00   88
  9  \w   -114.00 -79.00   0.50    0.50    --  -48.25   0.00 -90.00   70
 10  \w   -118.00 -91.00   0.50    0.50    --  -48.25   0.00-180.00   54
 11  \w   -116.00 -74.00   0.50    0.50    --  -48.25-125.00  60.00   84
 12  \w     20.00  91.00   0.50    0.50    --   48.25-125.00-180.00  142
 13  \w    -15.00  12.00   0.50    0.50    --   48.25 -19.00-180.00   54
 14  \w    -26.00  17.00   0.50    0.50    --   48.25 -19.00-150.00   86
 15  \w    -20.00  62.00   0.50    0.50    --   48.25 -57.00 -30.00  164
 16  \w   -108.00 -41.00   0.50    3.20    -- -106.00 109.00 -81.65  134
 17  \w   -141.00 -93.00   0.50    3.20    -- -106.00 -15.00  30.00   96
 18  \w   -171.00 -84.00   0.50    3.20    -- -106.00 -77.00  60.00  174
 19  \w   -176.00-150.00   0.50    3.20    -- -106.00 -15.00  30.00   52
 20  \w    -74.00 -39.00   0.50    3.20    -- -106.00  61.00-180.00   70
 21  \w   -148.00-121.00   0.50    3.20    -- -106.00 -96.00 -37.00   54
 22  \w    -63.00 -37.00   0.50    3.20    -- -106.00  61.00 -90.00   52
 23  \w   -176.00 -93.00   0.50    3.20    -- -106.00 -30.00 -60.00  166
 24  \w   -105.00 -68.00   0.50    3.20    -- -106.00 102.00 -25.92   74
 25  \w   -108.00 -66.00   0.50    3.20    -- -106.00 125.00-150.00   84
 26  \w    -67.00 -36.00   0.50    3.20    -- -106.00 125.00-180.00   62
 27  \w   -119.00 -93.00   0.50    3.20    -- -106.00 -96.00 -37.00   52
 28  \w    -60.00 -35.00   0.50    3.20    -- -106.00 102.00 -25.92   50
 29  \w     81.00 106.00   0.50    3.20    --  113.25 -94.00 150.00   50
 30  \w     42.00  67.00   0.50    3.20    --  113.25 -61.00 -60.00   50
 31  \w     49.00  76.00   0.50    3.20    --  113.25 -94.00 150.00   54
 32  \w    113.00 177.00   0.50    3.20    --  113.25  61.00-120.00  128
 33  \w    100.00 126.00   0.50    3.20    --  113.25  15.00-180.00   52
 34  \w    138.00 177.00   0.50    3.20    --  113.25  30.00 150.00   78
 35  \w     44.00 104.00   0.50    3.20    --  113.25 -94.00   0.00  120
 36  \w     46.00  99.00   0.50    3.20    --  113.25 -94.00  60.00  106
 37  \w     49.00 106.00   0.50    3.20    --  113.25 -94.00 120.00  114
 38  \w    102.00 127.00   0.50    3.20    --  113.25  30.00 150.00   50
 39  \w    134.00 169.00   0.50    3.20    --  113.25  30.00-180.00   70
 40  \w    101.00 131.00   0.50    3.20    --  113.25  30.00-180.00   60
 41  \w     44.00  71.00   0.50    3.20    --  113.25 -61.00 -30.00   54
 42  \w     48.00 106.00   0.50    3.20    --  113.25 -94.00-180.00  116
 43  \w     79.00 106.00   0.50    3.20    --  113.25 -94.00  90.00   54
 44  \w     42.00  68.00   0.50    3.20    --  113.25 -61.00-120.00   52
 45  \w     45.00  70.00   0.50    3.20    --  113.25-125.00-120.00   50
 46  \w     42.00  67.00   0.50    3.20    --  113.25 -61.00   0.00   50
 47  \w     42.00  71.00   0.50    3.20    --  113.25 -61.00-150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0183904000
_diffrn_orient_matrix_UB_12      0.0242872000
_diffrn_orient_matrix_UB_13      -0.0724442000
_diffrn_orient_matrix_UB_21      0.0454746000
_diffrn_orient_matrix_UB_22      -0.0758117000
_diffrn_orient_matrix_UB_23      -0.0226890000
_diffrn_orient_matrix_UB_31      -0.1191578000
_diffrn_orient_matrix_UB_32      -0.0178700000
_diffrn_orient_matrix_UB_33      0.0285951000
_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  0.1324
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49286
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         86.973
_diffrn_reflns_theta_min         3.435
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.151
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
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            'dull brownish green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_description       plate
_exptl_crystal_F_000             2608
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.654
_refine_diff_density_min         -2.671
_refine_diff_density_rms         0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1406
_refine_ls_number_reflns         18715
_refine_ls_number_restraints     2840
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1973
_refine_ls_R_factor_gt           0.1632
_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^)+(0.0090P)^2^+345.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3507
_refine_ls_wR_factor_ref         0.3697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13472
_reflns_number_total             18715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03305a2.cif
_cod_data_source_block           lem_79_1
_cod_depositor_comments
'Adding full bibliography for 7717733--7717738.cif.'
_cod_database_code               7717733
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         PtS8B2F48C80H60
_shelx_estimated_absorpt_t_max   0.461
_shelx_estimated_absorpt_t_min   0.238
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F40-C74
 1.32 with sigma of 0.01
 F24-C49 \\sim F22-C49 \\sim F23-C49 \\sim F19-C50 \\sim F20-C50 \\sim F21-C50
\\sim F16-C41 \\sim F18-C41
 \\sim F17-C41 \\sim F14-C42 \\sim F15-C42 \\sim F13-C42 \\sim F4-C25 \\sim
F6-C25 \\sim F5-C25 \\sim F2-C26 ~
 F3-C26 \\sim F1-C26 \\sim F12-C34 \\sim F10-C34 \\sim F11-C34 \\sim F9-C33
\\sim F8-C33 \\sim F7-C33
 with sigma of 0.01
 C25-C23 \\sim C26-C21 \\sim C42-C39 \\sim C41-C37 \\sim C50-C45 \\sim C49-C47
\\sim C33-C31 \\sim C34-C29
 with sigma of 0.01
 C73-C71 \\sim C74-C69 \\sim C66-C61 \\sim C65-C63 \\sim C58-C55 \\sim C57-C53
\\sim C82-C77 \\sim C81-C79
 with sigma of 0.01
 F36-C66 \\sim F34-C66 \\sim F35-C66 \\sim F32-C65 \\sim F31-C65 \\sim F33-C65
\\sim F37-C73 \\sim F38-C73
 \\sim F39-C73 \\sim F42-C74 \\sim F40-C74 \\sim F41-C74 \\sim F47-C82 \\sim
F48-C82 \\sim F46-C82 \\sim F43-
 C81 \\sim F45-C81 \\sim F44-C81 \\sim F26-C57 \\sim F27-C57 \\sim F25-C57
\\sim F28-C58 \\sim F29-C58 ~
 F30-C58
 with sigma of 0.01
 C8-C7 \\sim C12-C11 \\sim C14-C13 \\sim C18-C17
 with sigma of 0.01
 C9X-C10X \\sim C9-C10 \\sim C16X-C15X \\sim C16-C15
 with sigma of 0.01
 C17-C16X \\sim C17-C16 \\sim C15-C14 \\sim C15X-C14 \\sim C11-C10X \\sim
C11-C10 \\sim C9-C8 \\sim C9X-C8
 with sigma of 0.01
 Pt2-C13 \\sim Pt2-C18 \\sim Pt1-C7 \\sim Pt1-C12
 with sigma of 0.005
 Pt2-C17 \\sim Pt2-C14 \\sim Pt1-C12 \\sim Pt1-C7
 with sigma of 0.005
 F43-C81 \\sim F43A-C81
 with sigma of 0.02
 F44-C81 \\sim F44A-C81
 with sigma of 0.02
 F45-C81 \\sim F45A-C81
 with sigma of 0.02
 F43-F44 \\sim F43-F45 \\sim F44-F45
 with sigma of 0.02
 F43A-F44A \\sim F43A-F45A \\sim F44A-F45A
 with sigma of 0.02
 F34-C66 \\sim F34A-C66
 with sigma of 0.02
 F35-C66 \\sim F35A-C66
 with sigma of 0.02
 F36-C66 \\sim F36A-C66
 with sigma of 0.02
 F34-F35 \\sim F34-F36 \\sim F35-F36
 with sigma of 0.02
 F34A-F35A \\sim F34A-F36A \\sim F35A-F36A
 with sigma of 0.02
 C77-C82 \\sim C77-C82A
 with sigma of 0.02
 F46-F47 \\sim F46-F48 \\sim F47-F48
 with sigma of 0.02
 F46A-F47A \\sim F46A-F48A \\sim F47A-F48A
 with sigma of 0.02
 F46-C82 \\sim F46A-C82A \\sim F47-C82 \\sim F47A-C82A \\sim F48-C82 \\sim
F48A-C82A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C11 \\sim C12 \\sim C9 \\sim C10 \\sim C9X \\sim C10X: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C13 \\sim C14 \\sim C17 \\sim C18 \\sim C15 \\sim C16 \\sim C15X \\sim C16X:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim C19 \\sim C20 \\sim C21
\\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
F9 \\sim F10 \\sim F11 \\sim F12 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C32 \\sim C33 \\sim C34 \\sim F7 \\sim F8: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim C35 \\sim C36 \\sim
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim C44 \\sim C45 \\sim
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C43: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
B2 \\sim F37 \\sim F38 \\sim F39 \\sim F40 \\sim F41 \\sim F42 \\sim C68 \\sim
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C67: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F25 \\sim F26 \\sim F27 \\sim F28 \\sim F29 \\sim F30 \\sim C51 \\sim C52 \\sim
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
F31 \\sim F32 \\sim F33 \\sim F34 \\sim F35 \\sim F36 \\sim C60 \\sim C61 \\sim
C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C59: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
F43 \\sim F44 \\sim F45 \\sim F46 \\sim F47 \\sim F48 \\sim C75 \\sim C76 \\sim
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Cl1 \\sim Cl2 \\sim C83: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
F43 \\sim F44 \\sim F45 \\sim F43A \\sim F44A \\sim F45A \\sim C78 \\sim C79
\\sim C80 \\sim C81: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
F34 \\sim F35 \\sim F36 \\sim F35A \\sim F34A \\sim F36A \\sim C60 \\sim C61
\\sim C62 \\sim C66: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
F46 \\sim F47 \\sim F48 \\sim C82 \\sim F46A \\sim F47A \\sim F48A \\sim C82A
\\sim C76 \\sim C77 \\sim C78: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C9X) = Uanis(C10)
Uanis(C10) = Uanis(C10X)
Uanis(C18) = Uanis(C13)
Uanis(C11) = Uanis(C8)
Uanis(C12) = Uanis(C7)
4. Rigid body (RIGU) restrains
 C7, C8, C11, C12, C9, C10, C9X, C10X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14, C17, C18, C15, C16, C15X, C16X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F3, F4, F5, F6, C19, C20, C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9, F10, F11, F12, C27, C28, C29, C30, C31, C32, C33, C34, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F13, F14, F15, F16, F17, F18, C35, C36, C37, C38, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F19, F20, F21, F22, F23, F24, C44, C45, C46, C47, C48, C49, C50, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B2, F37, F38, F39, F40, F41, F42, C68, C69, C70, C71, C72, C73, C74, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F25, F26, F27, F28, F29, F30, C51, C52, C53, C54, C55, C56, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F31, F32, F33, F34, F35, F36, C60, C61, C62, C63, C64, C65, C66, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F43, F44, F45, F46, F47, F48, C75, C76, C77, C78, C79, C80, C81, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl2, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F43, F44, F45, F43A, F44A, F45A, C78, C79, C80, C81
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F34, F35, F36, F35A, F34A, F36A, C60, C61, C62, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F46, F47, F48, C82, F46A, F47A, F48A, C82A, C76, C77, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H8B)=Sof(H11A)=Sof(H14A)=Sof(H17A)=Sof(C9X)=Sof(H9XA)=Sof(H9XB)=Sof(C10X)=
 Sof(H10C)=Sof(H10D)=Sof(C15X)=Sof(H15C)=Sof(H15D)=Sof(C16X)=Sof(H16C)=
 Sof(H16D)=1-FVAR(1)
 Sof(H8A)=Sof(H11)=Sof(H14)=Sof(H17)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 FVAR(1)
 Sof(F43A)=Sof(F44A)=Sof(F45A)=1-FVAR(2)
 Sof(F43)=Sof(F44)=Sof(F45)=FVAR(2)
 Sof(F35A)=Sof(F34A)=Sof(F36A)=1-FVAR(3)
 Sof(F34)=Sof(F35)=Sof(F36)=FVAR(3)
 Sof(F46A)=Sof(F47A)=Sof(F48A)=Sof(C82A)=1-FVAR(4)
 Sof(F46)=Sof(F47)=Sof(F48)=Sof(C82)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C8(H8A), C8(H8B), C11(H11), C11(H11A), C14(H14), C14(H14A), C17(H17), C17(H17A)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C12(H12A,H12B), C13(H13A,H13B), C18(H18A,H18B), C9(H9A,H9B),
 C10(H10A,H10B), C15(H15A,H15B), C16(H16A,H16B), C9X(H9XA,H9XB), C10X(H10C,
 H10D), C15X(H15C,H15D), C16X(H16C,H16D), C83(H83A,H83B)
6.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C24(H24), C28(H28), C30(H30), C32(H32), C36(H36),
 C38(H38), C40(H40), C44(H44), C46(H46), C48(H48), C52(H52), C54(H54), C56(H56),
  C60(H60), C62(H62), C64(H64), C68(H68), C70(H70), C72(H72), C76(H76),
 C78(H78), C80(H80)
;
_shelx_res_checksum              73948
_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 2.967
_oxdiff_exptl_absorpt_empirical_full_min 0.331