Near-infrared (NIR)-responsive activation of Ru-benziphthalocyanine complexes via singlet-triplet transition
Takayama, Orie; Toriumi, Naoyuki; Hanaoka, Kenjiro; Uchiyama, Masanobu; Chemical Science  (2026) –; doi:10.1039/D5SC09646D

data_1576847
_publ_section_title
;
 Near-infrared (NIR)-responsive activation of Ru-benziphthalocyanine
 complexes <i>via</i> singlet-triplet transition.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              9600
_journal_page_last               9608
_journal_paper_doi               10.1039/d5sc09646d
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         '2(C88 H80 N7 O6 Ru), C H6 B11 Br6, C3 H6 O'
_chemical_formula_sum            'C180 H172 B11 Br6 N14 O13 Ru2'
_chemical_formula_weight         3539.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-12 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.697(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5575(2)
_cell_length_b                   37.1162(5)
_cell_length_c                   35.7361(5)
_cell_measurement_reflns_used    59421
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      63.6070
_cell_measurement_theta_min      2.3860
_cell_volume                     19177.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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     70.00 149.00   0.50   20.00    --   78.67 130.00-146.00  158
  2  \w     63.00 151.00   0.50   20.00    --   78.67 141.00  26.00  176
  3  \w     16.00 115.00   0.50   20.00    --   78.67-130.00 140.00  198
  4  \w   -153.00 -63.00   0.50   20.00    --  -80.23-141.00 -31.00  180
  5  \w   -151.00 -70.00   0.50   20.00    --  -80.23-130.00 140.00  162
  6  \w   -115.00 -16.00   0.50   20.00    --  -80.23 130.00-146.00  198
  7  \w    -23.00  32.00   0.50   10.00    --   -0.78 -99.00 -30.00  110
  8  \w    -23.00  32.00   0.50   10.00    --   -0.78 -99.00  30.00  110
  9  \w    -14.00  72.00   0.50   10.00    --   -0.78  38.00 -90.00  172
 10  \w    -14.00  72.00   0.50   10.00    --   -0.78  38.00 -90.00  172
 11  \w    -23.00  32.00   0.50   10.00    --   -0.78 -99.00-150.00  110
 12  \w      6.00  94.00   0.50   20.00    --   78.67 -57.00 120.00  176
 13  \w     66.00 152.00   0.50   20.00    --   78.67  38.00 150.00  172
 14  \w     64.00 151.00   0.50   20.00    --   78.67  57.00-150.00  174
 15  \w      6.00  92.00   0.50   20.00    --   78.67 -38.00 120.00  172
 16  \w      6.00 101.00   0.50   20.00    --   78.67 -77.00 -90.00  190
 17  \w   -151.00 -86.00   0.50   20.00    --  -80.23 -99.00-120.00  130
 18  \w    -13.00  75.00   0.50   10.00    --   -0.78  19.00  60.00  176
 19  \w    -16.00  72.00   0.50   10.00    --   -0.78  57.00 150.00  176
 20  \w    -23.00  32.00   0.50   10.00    --   -0.78 -99.00  90.00  110
 21  \w     56.00 151.00   0.50   20.00    --   78.67  77.00 -90.00  190
 22  \w     56.00 151.00   0.50   20.00    --   78.67  77.00  60.00  190
 23  \w     56.00 112.00   0.50   20.00    --   78.67  77.00 150.00  112
 24  \w   -153.00 -67.00   0.50   20.00    --  -80.23 -38.00   0.00  172
 25  \w      0.00  25.00   0.50   10.00    --   -0.78  77.00-180.00   50
 26  \w    -77.00 -51.00   0.50   20.00    --  -80.23  57.00-150.00   52
 27  \w    -14.00  72.00   0.50   10.00    --   -0.78  38.00-150.00  172
 28  \w    -72.00  22.00   0.50   10.00    --   -0.78 -77.00-180.00  188
 29  \w    -72.00  22.00   0.50   10.00    --   -0.78 -77.00-120.00  188
 30  \w    -74.00  12.00   0.50   10.00    --   -0.78 -38.00 -60.00  172
 31  \w    -14.00  72.00   0.50   10.00    --   -0.78  38.00-120.00  172
 32  \w    -75.00  12.00   0.50   10.00    --   -0.78 -19.00   0.00  174
 33  \w    -23.00  72.00   0.50   10.00    --   -0.78  77.00-120.00  190
 34  \w     56.00 151.00   0.50   20.00    --   78.67  77.00 -30.00  190
 35  \w     56.00 151.00   0.50   20.00    --   78.67  77.00  30.00  190
 36  \w      6.00  94.00   0.50   20.00    --   78.67 -57.00 -30.00  176
 37  \w     56.00 151.00   0.50   20.00    --   78.67  77.00  90.00  190
 38  \w     64.00 151.00   0.50   20.00    --   78.67  57.00-120.00  174
 39  \w     56.00 151.00   0.50   20.00    --   78.67  77.00 -60.00  190
 40  \w     56.00 151.00   0.50   20.00    --   78.67  77.00-120.00  190
 41  \w     56.00 151.00   0.50   20.00    --   78.67  77.00-180.00  190
 42  \w     56.00 151.00   0.50   20.00    --   78.67  77.00 120.00  190
 43  \w      6.00 101.00   0.50   20.00    --   78.67 -77.00 -30.00  190
 44  \w     56.00 151.00   0.50   20.00    --   78.67  77.00-150.00  190
 45  \w     56.00 151.00   0.50   20.00    --   78.67  77.00   0.00  190
 46  \w   -153.00 -57.00   0.50   20.00    --  -80.23 -77.00 -30.00  192
 47  \w   -112.00 -13.00   0.50   20.00    --  -80.23 125.00-180.00  198
 48  \w    -74.00  12.00   0.50   10.00    --   -0.78 -38.00-120.00  172
 49  \w    -75.00  12.00   0.50   10.00    --   -0.78 -19.00  90.00  174
 50  \w    -14.00  72.00   0.50   10.00    --   -0.78  38.00 -30.00  172
 51  \w    -75.00  12.00   0.50   10.00    --   -0.78 -19.00-180.00  174
 52  \w    -23.00  32.00   0.50   10.00    --   -0.78 -99.00 -90.00  110
 53  \w    -16.00  72.00   0.50   10.00    --   -0.78  57.00   0.00  176
 54  \w    -14.00  72.00   0.50   10.00    --   -0.78  38.00  60.00  172
 55  \w      8.00 106.00   0.50   20.00    --   78.67 -99.00  90.00  196
 56  \w     66.00 152.00   0.50   20.00    --   78.67  38.00  90.00  172
 57  \w     66.00 152.00   0.50   20.00    --   78.67  38.00-180.00  172
 58  \w   -153.00 -57.00   0.50   20.00    --  -80.23 -77.00-150.00  192
 59  \w   -153.00 -57.00   0.50   20.00    --  -80.23 -77.00  30.00  192
 60  \w   -153.00 -57.00   0.50   20.00    --  -80.23 -77.00 150.00  192
 61  \w   -153.00 -57.00   0.50   20.00    --  -80.23 -77.00 120.00  192
 62  \w   -153.00 -57.00   0.50   20.00    --  -80.23 -77.00  90.00  192
 63  \w   -153.00 -57.00   0.50   20.00    --  -80.23 -77.00 -60.00  192
 64  \w   -153.00 -57.00   0.50   20.00    --  -80.23 -77.00 -90.00  192
 65  \w   -153.00 -57.00   0.50   20.00    --  -80.23 -77.00   0.00  192
 66  \w   -153.00 -57.00   0.50   20.00    --  -80.23 -77.00  60.00  192
 67  \w   -153.00 -65.00   0.50   20.00    --  -80.23 -57.00 150.00  176
 68  \w   -153.00 -57.00   0.50   20.00    --  -80.23 -77.00-120.00  192
 69  \w    -72.00  14.00   0.50   10.00    --   -0.78 -57.00-120.00  172
 70  \w    -74.00  12.00   0.50   10.00    --   -0.78 -38.00  60.00  172
 71  \w    -72.00  14.00   0.50   10.00    --   -0.78 -57.00   0.00  172
 72  \w    -73.00  71.00   0.50   10.00    --   -0.78   0.00-180.00  288
 73  \w    -16.00  72.00   0.50   10.00    --   -0.78  57.00 -90.00  176
 74  \w    -73.00  71.00   0.50   10.00    --   -0.78   0.00-150.00  288
 75  \w    -75.00  12.00   0.50   10.00    --   -0.78 -19.00 -60.00  174
 76  \w     66.00 113.00   0.50   20.00    --   78.67  38.00-150.00   94
 77  \w     64.00 151.00   0.50   20.00    --   78.67  57.00  30.00  174
 78  \w     66.00 152.00   0.50   20.00    --   78.67  38.00 -30.00  172
 79  \w     66.00 152.00   0.50   20.00    --   78.67  38.00 120.00  172
 80  \w     66.00 152.00   0.50   20.00    --   78.67  38.00  30.00  172
 81  \w   -153.00 -57.00   0.50   20.00    --  -80.23 -77.00-180.00  192
;
_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      0.0069860000
_diffrn_orient_matrix_UB_12      -0.0414243000
_diffrn_orient_matrix_UB_13      0.0001595000
_diffrn_orient_matrix_UB_21      0.0897041000
_diffrn_orient_matrix_UB_22      0.0022130000
_diffrn_orient_matrix_UB_23      0.0274080000
_diffrn_orient_matrix_UB_31      -0.0570833000
_diffrn_orient_matrix_UB_32      -0.0015952000
_diffrn_orient_matrix_UB_33      0.0336438000
_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  0.1905
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            390350
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        63.687
_diffrn_reflns_theta_max         63.687
_diffrn_reflns_theta_min         2.381
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.333
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             7228
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.051
_refine_diff_density_max         2.001
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2068
_refine_ls_number_reflns         30003
_refine_ls_number_restraints     1034
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.1236
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3336
_refine_ls_wR_factor_ref         0.3833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15878
_reflns_number_total             30003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09646d2.cif
_cod_data_source_block           takayama-rubpc-acetone-tbuph2_auto
_cod_depositor_comments
'Adding full bibliography for 1576846--1576847.cif.'
_cod_database_code               1576847
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         CHBBrRuNO
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C049-C04W \\sim C0-C2
 with sigma of 0.02
 C049-C045 \\sim C0-C4
 with sigma of 0.02
 C049-C12 \\sim C0-C12A
 with sigma of 0.02
 C04W-C03R \\sim C2-C3
 with sigma of 0.02
 C04W-C22 \\sim C2-C22A
 with sigma of 0.02
 C03R-C04H \\sim C3-C1
 with sigma of 0.02
 C03R-C06Y \\sim C3-C06Z
 with sigma of 0.02
 C04H-C045 \\sim C1-C4
 with sigma of 0.02
 C04H-C06K \\sim C1-C06L
 with sigma of 0.02
 C045-C06N \\sim C4-C06O
 with sigma of 0.02
 Ru01-C049 \\sim Ru01-C0
 with sigma of 0.04
 Ru01-C04W \\sim Ru01-C2
 with sigma of 0.04
 Ru01-C03R \\sim Ru01-C3
 with sigma of 0.04
 Ru01-C04H \\sim Ru01-C1
 with sigma of 0.04
 Ru01-C045 \\sim Ru01-C4
 with sigma of 0.04
 Ru01-C12 \\sim Ru01-C12A
 with sigma of 0.04
 Ru01-C22 \\sim Ru01-C22A
 with sigma of 0.04
 Ru01-C06Y \\sim Ru01-C06Z
 with sigma of 0.04
 Ru01-C06K \\sim Ru01-C06L
 with sigma of 0.04
 Ru01-C06N \\sim Ru01-C06O
 with sigma of 0.04
 C049-C03R \\sim C0-C3
 with sigma of 0.04
 C049-C04H \\sim C0-C1
 with sigma of 0.04
 C049-C22 \\sim C0-C22A
 with sigma of 0.04
 C049-C06N \\sim C0-C06O
 with sigma of 0.04
 C04W-C04H \\sim C2-C1
 with sigma of 0.04
 C04W-C045 \\sim C2-C4
 with sigma of 0.04
 C04W-C12 \\sim C2-C12A
 with sigma of 0.04
 C04W-C06Y \\sim C2-C06Z
 with sigma of 0.04
 C03R-C045 \\sim C3-C4
 with sigma of 0.04
 C03R-C22 \\sim C3-C22A
 with sigma of 0.04
 C03R-C06K \\sim C3-C06L
 with sigma of 0.04
 C04H-C06Y \\sim C1-C06Z
 with sigma of 0.04
 C04H-C06N \\sim C1-C06O
 with sigma of 0.04
 C045-C12 \\sim C4-C12A
 with sigma of 0.04
 C045-C06K \\sim C4-C06L
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C2 \\sim C049 \\sim C0 \\sim C045 \\sim C4 \\sim C04H \\sim C1 \\sim C03R \\sim
C3 \\sim C04W \\sim C12 \\sim C12A \\sim C06N \\sim C06O \\sim C06K \\sim C06L
\\sim C06Y \\sim C06Z \\sim C22 \\sim C22A: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
C05E \\sim C05Q \\sim C064 \\sim C063 \\sim C03Q \\sim C04K: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C04R \\sim C05V \\sim C066 \\sim C05S \\sim C04B \\sim C03Y: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C04P \\sim C05B \\sim C04A \\sim C04I \\sim C042 \\sim C05K: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C058 \\sim C04L \\sim C05N \\sim C051 \\sim C034 \\sim C056: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C05S \\sim C04B \\sim C03Y \\sim C04R \\sim C05V \\sim C066: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
4. Rigid body (RIGU) restrains
 C05A, B35, B05H, B05L, B059, B052, B032, B062, B05W, B05P, B060, B04O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C049, C0, C045, C4, C04H, C1, C03R, C3, C04W, C22A, C12, C12A, C06N, C06O,
  C06K, C06L, C06Y, C06Z, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C033, C03H, C03I, C036, C038, C03U
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C04N, C055, C046, C02E, C02S, C041
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C05M, C06D, C04F, C035, C044, C05T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C03M, C05X, C03J, C03L, C03F, C04M, C04U, C03K, C05O, C05Y
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C06A, C04R, C03Y, C04B, C06I, C05S, C066, C05V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C05U, C056, C058, C04L, C05N, C051, C06Q, C034
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C0)=Sof(C2)=Sof(C3)=Sof(C1)=Sof(C4)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C06Z)=Sof(H06Z)=Sof(HY)=
 Sof(HZ)=Sof(C06L)=Sof(H06)=Sof(H13)=Sof(H14)=Sof(C06O)=Sof(H1)=Sof(H15)=
 Sof(H16)=1-FVAR(1)
 Sof(C049)=Sof(C04W)=Sof(C03R)=Sof(C04H)=Sof(C045)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C06Y)=Sof(H06A)=
 Sof(H06B)=Sof(H06C)=Sof(C06K)=Sof(H06D)=Sof(H06E)=Sof(H06F)=Sof(C06N)=
 Sof(H06G)=Sof(H06H)=Sof(H06I)=FVAR(1)
6.a :
 C049(C04W,C03R,C04H,C045,C12,C22,C06Y,C06K,C06N), C0(C2,C3,C1,C4,C12A,C22A,
 C06Z,C06L,C06O)
6.b Me refined with riding coordinates:
 C06Y(H06A,H06B,H06C), C06N(H06G,H06H,H06I), C05U(H2,HI,HJ), C06Z(H06Z,HY,HZ),
 C06O(H1,H15,H16)
6.c Aromatic/amide H refined with riding coordinates:
 N00M(H00M), N00U(H00U), C01F(H01F), C01G(H01G), C01U(H01U), C01V(H01V),
 C01Y(H01Y), C01Z(H01Z), C025(H025), C027(H027), C02A(H02A), C02D(H02D),
 C02G(H02G), C02I(H02I), C02L(H02L), C02M(H02M), C02O(H02O), C02Q(H02Q),
 C02R(H02R), C02W(H02W), C02Y(H02Y), C02Z(H02Z), C036(H036), C038(H038),
 C03B(H03B), C03C(H03C), C03D(H03D), C03H(H03H), C03T(H03T), C03Z(H03Z),
 C040(H040), C041(H041), C047(H047), C048(H048), C04D(H04Q), C04G(H04R),
 C04N(H04N), C04P(H04S), C05K(H05L), C05B(H05N), C05S(H05S), C066(H066),
 C05V(H05V), C04X(H04X), C050(H050), C053(H053), C055(H055), C057(H057),
 C058(H058), C05N(H05U), C04L(H04), C05E(H05E), C05Q(H05Q), C064(H064),
 C05I(H05I), C05M(H05M), C05T(H05T), C06D(H06V)
6.d Fitted hexagon refined as free rotating group:
 C04P(C05K,C042,C04I,C04A,C05B), C04R(C03Y,C04B,C05S,C066,C05V), C058(C056,
 C034,C051,C05N,C04L), C05E(C05Q,C064,C063,C03Q,C04K)
6.e Idealised Me refined as rotating group:
 C03K(H03A,H03E,H03F), C03O(H03G,H03I,H03J), C12(H12A,H12B,H12C), C22(H22A,
 H22B,H22C), C06K(H06D,H06E,H06F), C04C(H04M,H04O,H04P), C04J(H04A,H04B,H04C),
 C04Q(H04T,H04U,H04V), C04T(H04D,H04E,H04F), C04U(H04W,H04Y,H), C04V(H04G,H04H,
 H04I), C04Y(H04Z,HA,HB), C04Z(H04J,H04K,H04L), C054(H05O,H05P,H05R), C05C(H05W,
 H05X,H05Y), C05D(H05Z,HC,HD), C05F(H05A,H05B,H05C), C05G(H05D,H05F,H05G),
 C05J(H05H,H05J,H05K), C05O(H05,HE,HF), C05R(H11,HG,HH), C05X(H3,HK,HL),
 C05Y(H4,HM,HN), C061(H06J,H06K,H06L), C065(H5,HO,HP), C067(H06M,H06N,H06O),
 C068(H12,HQ,HR), C069(H06P,H06Q,H06R), C06A(H6,HS,HT), C06C(H06S,H06T,H06U),
 C06I(H7,HU,HV), C06M(H06W,H06X,H06Y), C06Q(H8,HW,HX), C12A(H12D,H12E,H12F),
 C22A(H22D,H22E,H22F), C06L(H06,H13,H14)
6.f Boron cage BH refined with riding coordinates:
 B032(H032), B052(H052), C05A(H9), B05H(H10), B060(H060), B35(H35)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              59486
_shelx_fab_checksum              71498
_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 6.322
_oxdiff_exptl_absorpt_empirical_full_min 0.314