Aromatic Heterobicycle-Fused Porphyrins: Impact on Aromaticity and Excited State Electron Transfer Leading to Long-Lived Charge Separation
Moss, Austen; Jang, Youngwoo B.; Arvidson, Jacob; Nesterov, Vladimir; D'Souza, Francis; Wang, Hong; Chemical Science  (2022) –; doi:10.1039/D2SC03238D

data_1567468
_publ_section_title
;
 Aromatic Heterobicycle-Fused Porphyrins: Impact on Aromaticity and
 Excited State Electron Transfer Leading to Long-Lived Charge Separation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03238D
_journal_year                    2022
_chemical_formula_moiety         'C95 H103 Cl2 N7 Pt2, 5.5(C7 H8)'
_chemical_formula_sum            'C133.5 H147 Cl2 N7 Pt2'
_chemical_formula_weight         2310.65
_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             2021-01-23
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2022-05-15 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                85.0250(10)
_cell_angle_beta                 89.3060(10)
_cell_angle_gamma                73.2960(10)
_cell_formula_units_Z            2
_cell_length_a                   10.41830(10)
_cell_length_b                   17.4812(2)
_cell_length_c                   34.5651(2)
_cell_measurement_reflns_used    38622
_cell_measurement_temperature    220.1(8)
_cell_measurement_theta_max      78.2610
_cell_measurement_theta_min      2.6690
_cell_volume                     6006.25(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.1(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.968
_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    -35.00   7.00   0.50    0.63    --   14.50  20.00 -89.00   84
  2  \w     15.00  82.00   0.50    0.63    --   14.50  20.00 -89.00  134
  3  \w    -36.00   4.00   0.50    2.53    --  -70.12  20.00 -89.00   80
  4  \w    -18.00  10.00   0.50    2.53    --   70.12 -20.00 103.00   56
  5  \w   -158.00-112.00   0.50   10.00    -- -104.25 -20.00 103.00   92
  6  \w    -46.00 -21.00   0.50   10.00    -- -104.25 -20.00 103.00   50
  7  \w    -94.00 -58.00   0.50   10.00    -- -104.25 -20.00 103.00   72
  8  \w    134.00 178.00   0.50   10.00    --  125.75  20.00 -89.00   88
  9  \w     73.00 125.00   0.50   10.00    --  125.75  20.00 -89.00  104
 10  \w     31.00  59.00   0.50   10.00    --  125.75  20.00 -89.00   56
 11  \w      0.00  43.00   0.50    0.63    --  -14.50 -99.00 -60.00   86
 12  \w    -36.00  62.00   0.50    0.63    --  -14.50  20.00 -89.00  196
 13  \w   -101.00 -56.00   0.50    0.63    --  -14.50 -20.00 103.00   90
 14  \w    -74.00  15.00   0.50    0.63    --   14.50 -20.00 103.00  178
 15  \w   -164.00 -60.00   0.50    2.53    --  -70.12 -20.00 103.00  208
 16  \w    -62.00 -36.00   0.50    2.53    --  -70.12 125.00  90.00   52
 17  \w   -163.00 -90.00   0.50    2.53    --  -70.12 -94.00-120.00  146
 18  \w    103.00 148.00   0.50    2.53    --   70.12  20.00 -89.00   90
 19  \w     64.00 112.00   0.50    2.53    --   70.12-125.00-180.00   96
 20  \w     95.00 152.00   0.50    2.53    --   70.12 125.00-150.00  114
 21  \w     46.00 112.00   0.50    2.53    --   70.12-125.00 -60.00  132
 22  \w    108.00 148.00   0.50    2.53    --   70.12 125.00  30.00   80
 23  \w    -25.00  10.00   0.50    2.53    --   70.12 -15.00  30.00   70
 24  \w    117.00 146.00   0.50    2.53    --   70.12 125.00 -30.00   58
 25  \w    -15.00  25.00   0.50    2.53    --   70.12 -30.00 120.00   80
 26  \w     85.00 122.00   0.50    2.53    --   70.12  77.00 150.00   74
 27  \w     -3.00  72.00   0.50    2.53    --   70.12  20.00 -89.00  150
 28  \w     95.00 154.00   0.50    2.53    --   70.12 125.00 120.00  118
 29  \w     35.00  61.00   0.50    2.53    --   70.12-125.00-180.00   52
 30  \w     97.00 146.00   0.50    2.53    --   70.12 125.00  60.00   98
 31  \w    -52.00 -21.00   0.50   10.00    -- -104.25  37.00   0.00   62
 32  \w    -67.00 -27.00   0.50   10.00    -- -104.25  50.00  60.00   80
 33  \w    -52.00 -27.00   0.50   10.00    -- -104.25  37.00  30.00   50
 34  \w    -75.00 -24.00   0.50   10.00    -- -104.25  77.00  60.00  102
 35  \w    -52.00 -27.00   0.50   10.00    -- -104.25  37.00  60.00   50
 36  \w    -51.00 -21.00   0.50   10.00    -- -104.25  37.00  90.00   60
 37  \w    -59.00 -24.00   0.50   10.00    -- -104.25  77.00 -90.00   70
 38  \w    -50.00 -22.00   0.50   10.00    -- -104.25  37.00-180.00   56
 39  \w    -50.00 -24.00   0.50   10.00    -- -104.25  37.00 -30.00   52
 40  \w    -49.00 -22.00   0.50   10.00    -- -104.25  37.00 120.00   54
 41  \w   -115.00 -75.00   0.50   10.00    -- -104.25  77.00 -90.00   80
 42  \w     36.00  62.00   0.50   10.00    --  125.75-111.00  90.00   52
 43  \w    153.00 178.00   0.50   10.00    --  125.75 -37.00  60.00   50
 44  \w     36.00  70.00   0.50   10.00    --  125.75-111.00 -30.00   68
 45  \w     43.00  76.00   0.50   10.00    --  125.75 -77.00-180.00   66
 46  \w    130.00 178.00   0.50   10.00    --  125.75  25.00   0.00   96
 47  \w     72.00 105.00   0.50   10.00    --  125.75  25.00   0.00   66
 48  \w     37.00 108.00   0.50   10.00    --  125.75-111.00 -60.00  142
 49  \w    138.00 163.00   0.50   10.00    --  125.75 -63.00 -30.00   50
 50  \w    152.00 177.00   0.50   10.00    --  125.75 -37.00 -60.00   50
 51  \w     34.00  93.00   0.50   10.00    --  125.75 -77.00 -30.00  118
 52  \w     75.00 103.00   0.50   10.00    --  125.75-111.00-150.00   56
 53  \w     37.00  63.00   0.50   10.00    --  125.75-111.00-150.00   52
 54  \w    152.00 178.00   0.50   10.00    --  125.75 -37.00 -90.00   52
 55  \w    152.00 177.00   0.50   10.00    --  125.75 -37.00 -30.00   50
 56  \w     33.00  62.00   0.50   10.00    --  125.75 -77.00  90.00   58
 57  \w     82.00 108.00   0.50   10.00    --  125.75-111.00   0.00   52
 58  \w     35.00  79.00   0.50   10.00    --  125.75-111.00   0.00   88
 59  \w    138.00 166.00   0.50   10.00    --  125.75 -63.00 -90.00   56
 60  \w     35.00  76.00   0.50   10.00    --  125.75 -77.00  60.00   82
 61  \w    152.00 177.00   0.50   10.00    --  125.75 -37.00   0.00   50
 62  \w    152.00 177.00   0.50   10.00    --  125.75 -37.00  30.00   50
 63  \w     83.00 108.00   0.50   10.00    --  125.75-111.00  60.00   50
 64  \w     36.00  63.00   0.50   10.00    --  125.75  25.00   0.00   54
 65  \w    152.00 177.00   0.50   10.00    --  125.75 -37.00-180.00   50
 66  \w     38.00  65.00   0.50   10.00    --  125.75-111.00  60.00   54
 67  \w     34.00 102.00   0.50   10.00    --  125.75 -91.00 -60.00  136
 68  \w     37.00  66.00   0.50   10.00    --  125.75-111.00-120.00   58
 69  \w     83.00 108.00   0.50   10.00    --  125.75-111.00-120.00   50
 70  \w    139.00 164.00   0.50   10.00    --  125.75 -63.00  90.00   50
 71  \w     62.00 137.00   0.50   10.00    --  125.75 178.00 -30.00  150
 72  \w     31.00  69.00   0.50   10.00    --  125.75 -91.00 120.00   76
 73  \w     70.00 100.00   0.50   10.00    --  125.75 -91.00  30.00   60
 74  \w     35.00 107.00   0.50   10.00    --  125.75-111.00 150.00  144
 75  \w     37.00  62.00   0.50   10.00    --  125.75 -91.00  90.00   50
 76  \w     32.00  58.00   0.50   10.00    --  125.75 -91.00  30.00   52
 77  \w    138.00 163.00   0.50   10.00    --  125.75 -63.00  60.00   50
 78  \w    139.00 164.00   0.50   10.00    --  125.75 -63.00  30.00   50
 79  \w     43.00 107.00   0.50   10.00    --  125.75-111.00 -90.00  128
 80  \w     54.00 108.00   0.50   10.00    --  125.75-111.00-180.00  108
 81  \w     33.00  75.00   0.50   10.00    --  125.75 -77.00   0.00   84
 82  \w    153.00 178.00   0.50   10.00    --  125.75 111.00-150.00   50
 83  \w    123.00 149.00   0.50   10.00    --  125.75 111.00-150.00   52
 84  \w    141.00 166.00   0.50   10.00    --  125.75 -63.00 120.00   50
 85  \w    106.00 174.00   0.50   10.00    --  125.75 111.00 -90.00  136
 86  \w    109.00 136.00   0.50   10.00    --  125.75 178.00 120.00   54
 87  \w     73.00  98.00   0.50   10.00    --  125.75 -91.00  90.00   50
 88  \w     57.00  82.00   0.50   10.00    --  125.75 -77.00 150.00   50
 89  \w    138.00 163.00   0.50   10.00    --  125.75 -63.00-150.00   50
 90  \w     76.00 102.00   0.50   10.00    --  125.75 178.00 120.00   52
 91  \w     72.00  98.00   0.50   10.00    --  125.75 -91.00 120.00   52
 92  \w     70.00 107.00   0.50   10.00    --  125.75-111.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1296771000
_diffrn_orient_matrix_UB_12      0.0183785000
_diffrn_orient_matrix_UB_13      0.0115712000
_diffrn_orient_matrix_UB_21      -0.0782100000
_diffrn_orient_matrix_UB_22      0.0890734000
_diffrn_orient_matrix_UB_23      0.0013740000
_diffrn_orient_matrix_UB_31      -0.0301004000
_diffrn_orient_matrix_UB_32      -0.0160702000
_diffrn_orient_matrix_UB_33      0.0431985000
_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  0.0295
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74162
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.252
_diffrn_reflns_theta_min         2.842
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             2374
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         25221
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+14.2323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22137
_reflns_number_total             25221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03238d2.cif
_cod_data_source_block           str0490lt220kcu60mmpt2_auto
_cod_original_formula_sum        'C133.50 H147 Cl2 N7 Pt2'
_cod_database_code               1567468
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C88 H98 N6 Pt2'
_shelx_estimated_absorpt_t_max   0.862
_shelx_estimated_absorpt_t_min   0.785
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. 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
2. Restrained distances
 C1D-C7D
 1.5 with sigma of 0.01
 C80-C81 = C80-C82 = C80-C83
 1.53 with sigma of 0.01
 C1F-C7F
 1.5 with sigma of 0.01
 C2F-C7F = C6F-C7F
 2.3 with sigma of 0.01
 C76-C77 = C76-C78 = C76-C79
 1.53 with sigma of 0.01
 C92-C93A = C92-C94A = C92-C95A
 1.53 with sigma of 0.01
 C76-C77A = C76-C78A = C76-C79A
 1.53 with sigma of 0.01
 C88-C89A = C88-C90A = C88-C91A
 1.53 with sigma of 0.01
 C1C-C7C
 1.5 with sigma of 0.01
 C1B-C7B
 1.5 with sigma of 0.01
 C1A-C7A
 1.5 with sigma of 0.005
 C2C-C7C = C6C-C7C
 2.3 with sigma of 0.01
 C2D-C7D = C6D-C7D
 2.3 with sigma of 0.01
 C2B-C7B = C6B-C7B
 2.3 with sigma of 0.01
 C1E-C7E
 1.5 with sigma of 0.01
 C2A-C7A = C6A-C7A
 2.3 with sigma of 0.01
 C2E-C7E = C6E-C7E
 2.3 with sigma of 0.01
3. Restrained planarity
 C7F, C2F, C1F, C3F, C6F, C5F, C4F
 with sigma of 0.01
 C7E, C4E, C5E, C3E, C6E, C2E, C1E
 with sigma of 0.01
 C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma of 0.01
 C1D, C2D, C3D, C4D, C5D, C6D, C7D
 with sigma of 0.01
 C1B, C2B, C3B, C4B, C5B, C6B, C7B
 with sigma of 0.01
 C1C, C2C, C3C, C4C, C6C, C7C
 with sigma of 0.01
 C1C, C2C, C3C, C4C, C5C, C6C, C7C
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C2F) = Uanis(C7F) = Uanis(C1F) = Uanis(C6F) = Uanis(C5F) = Uanis(C3F) =
Uanis(C4F)
Uanis(C58) = Uanis(C59) = Uanis(C60) = Uanis(C61) = Uanis(C62) = Uanis(C63)
Uanis(C7D) = Uanis(C1D) = Uanis(C2D) = Uanis(C6D) = Uanis(C3D) = Uanis(C5D) =
Uanis(C4D)
Uanis(C4B) = Uanis(C1B) = Uanis(C2B) = Uanis(C6B) = Uanis(C7B) = Uanis(C3B) =
Uanis(C5B)
Uanis(C5A) = Uanis(C1A) = Uanis(C6A) = Uanis(C2A) = Uanis(C7A) = Uanis(C3A) =
Uanis(C4A)
Uanis(C5C) = Uanis(C1C) = Uanis(C6C) = Uanis(C2C) = Uanis(C7C) = Uanis(C3C) =
Uanis(C4C)
Uanis(C6E) = Uanis(C7E) = Uanis(C1E) = Uanis(C2E) = Uanis(C3E) = Uanis(C5E) =
Uanis(C4E)
Uanis(C79) = Uanis(C78) = Uanis(C77) = Uanis(C78A) = Uanis(C77A) = Uanis(C79A)
Uanis(C91) = Uanis(C89A) = Uanis(C89) = Uanis(C90A) = Uanis(C90) = Uanis(C91A)
Uanis(C93) = Uanis(C94) = Uanis(C94A) = Uanis(C95) = Uanis(C95A) = Uanis(C93A)
5. Rigid body (RIGU) restrains
 C88, C91, C90, C89
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C92, C94, C95, C93
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C78A)=Sof(H78D)=Sof(H78E)=
 Sof(H78F)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C93A)=Sof(H93D)=
 Sof(H93E)=Sof(H93F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=Sof(C94A)=
 Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=
 Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C91A)=Sof(H91D)=Sof(H91E)=
 Sof(H91F)=1-FVAR(1)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(1)
 Fixed Sof: C1D(0.5) C2D(0.5) H2D(0.5) C3D(0.5) H3D(0.5) C4D(0.5) H4D(0.5)
 C5D(0.5) H5D(0.5) C6D(0.5) H6D(0.5) C7D(0.5) H7DA(0.5) H7DB(0.5) H7DC(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
7.b Me refined with riding coordinates:
 C82(H82A,H82B,H82C)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15), C20(H20), C24(H24),
 C25(H25), C26(H26), C27(H27), C31(H31), C34(H34), C36(H36), C38(H38), C40(H40),
  C42(H42), C44(H44), C46(H46), C48(H48), C50(H50), C52(H52), C54(H54),
 C56(H56), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C6A(H6A), C5A(H5A),
  C4A(H4A), C3A(H3A), C2A(H2A), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B),
 C6B(H6B), C6C(H6C), C5C(H5C), C4C(H4C), C3C(H3C), C2C(H2C), C2D(H2D), C3D(H3D),
  C4D(H4D), C5D(H5D), C6D(H6D), C2E(H2E), C3E(H3E), C4E(H4E), C5E(H5E),
 C6E(H6E), C6F(H6F), C5F(H5F), C4F(H4F), C3F(H3F), C2F(H2F)
7.d Fitted hexagon refined as free rotating group:
 C58(C59,C60,C61,C62,C63), C1A(C6A,C5A,C4A,C3A,C2A), C1B(C2B,C3B,C4B,C5B,C6B),
 C1C(C6C,C5C,C4C,C3C,C2C), C1D(C2D,C3D,C4D,C5D,C6D), C1E(C2E,C3E,C4E,C5E,C6E),
 C1F(C6F,C5F,C4F,C3F,C2F)
7.e Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C),
 C95(H95A,H95B,H95C), C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC), C7C(H7CA,H7CB,
 H7CC), C7E(H7EA,H7EB,H7EC), C7D(H7DA,H7DB,H7DC), C79A(H79D,H79E,H79F),
 C78A(H78D,H78E,H78F), C77A(H77D,H77E,H77F), C93A(H93D,H93E,H93F), C95A(H95D,
 H95E,H95F), C94A(H94D,H94E,H94F), C89A(H89D,H89E,H89F), C90A(H90D,H90E,H90F),
 C91A(H91D,H91E,H91F), C7F(H7FA,H7FB,H7FC)
;
_shelx_res_checksum              68584
_shelx_hkl_checksum              47152
_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 1.616
_oxdiff_exptl_absorpt_empirical_full_min 0.673