An investigation into catalysed xanthene-based dye oxidation by a family of coordination cages.
Williams, James R.; Ward, Michael D.; Nanoscale 17 (2025) 17285–17293; doi:10.1039/d5nr02293b

data_1575070
_publ_section_title
;
 An investigation into catalysed xanthene-based dye oxidation by a family
 of coordination cages.
;
_journal_issue                   29
_journal_name_full               Nanoscale
_journal_page_first              17285
_journal_page_last               17293
_journal_paper_doi               10.1039/d5nr02293b
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety
'C336 H264 N72 Ni8, 1.5(C27 H29 N2 O7 S2), 7.82(B F4), 30[CH4O], 3[BF4]'
_chemical_formula_sum            'C406.5 H427.5 B10.82 F43.28 N75 Ni8 O40.5 S3'
_chemical_formula_weight         8516.85
_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             2025-02-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-29 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                78.5620(10)
_cell_angle_beta                 72.3190(10)
_cell_angle_gamma                88.9640(10)
_cell_formula_units_Z            1
_cell_length_a                   21.4417(2)
_cell_length_b                   22.1353(2)
_cell_length_c                   24.3064(3)
_cell_measurement_reflns_used    146457
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.7490
_cell_measurement_theta_min      2.5290
_cell_volume                     10762.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.124a 64-bit (release 23-05-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_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    -56.00 -28.00   0.50    0.30    --   18.00 154.00  48.48   56
  2  \w     15.00  42.00   0.50    0.30    --   50.00  91.00 140.53   54
  3  \w     15.00  41.00   0.50    0.30    --   50.00  92.00  -8.78   52
  4  \w     17.00  43.00   0.50    0.30    --   50.00  88.00  81.83   52
  5  \w     16.00  43.00   0.50    0.30    --   50.00  90.00  31.03   54
  6  \w     16.00  43.00   0.50    0.30    --   50.00  90.00 -86.73   54
  7  \w     15.00  42.00   0.50    0.30    --   50.00  91.00-166.56   54
  8  \w     47.00 120.00   0.50    0.30    --   49.46-149.00 -53.00  146
  9  \w     37.00 112.00   0.50    0.30    --  109.47-125.00  60.00  150
 10  \w     37.00 112.00   0.50    0.30    --  109.47-125.00  60.00  150
 11  \w     37.00 112.00   0.50    0.30    --  109.47-125.00 120.00  150
 12  \w     37.00 112.00   0.50    0.30    --  109.47-125.00   0.00  150
 13  \w     37.00 112.00   0.50    0.30    --  109.47-125.00 120.00  150
 14  \w     33.00 103.00   0.50    0.30    --   49.46-123.00 109.00  140
 15  \w     33.00 110.00   0.50    0.30    --   99.24-123.00 109.00  154
 16  \w     37.00 110.00   0.50    0.30    --  109.47-123.00 109.00  146
 17  \w     47.00 128.00   0.50    0.30    --   99.24-149.00 -53.00  162
 18  \w     47.00 129.00   0.50    0.30    --  109.47-149.00 -53.00  164
 19  \w     41.00 105.00   0.50    0.30    --  109.47 -94.00-180.00  128
 20  \w     34.00 111.00   0.50    0.30    --   99.24-125.00-180.00  154
 21  \w     31.00 106.00   0.50    0.30    --   99.24 -94.00 -90.00  150
 22  \w     41.00 105.00   0.50    0.30    --  109.47 -94.00 -30.00  128
 23  \w     21.00  51.00   0.50    0.30    --   99.24 -45.00  90.00   60
 24  \w     31.00 106.00   0.50    0.30    --   99.24 -77.00 120.00  150
 25  \w     35.00  71.00   0.50    0.30    --  109.47 -61.00 120.00   72
 26  \w     21.00  51.00   0.50    0.30    --   99.24 -45.00 120.00   60
 27  \w     35.00  71.00   0.50    0.30    --  109.47 -61.00   0.00   72
 28  \w     25.00  71.00   0.50    0.30    --   99.24 -61.00 -30.00   92
 29  \w     25.00  71.00   0.50    0.30    --   99.24 -61.00 -90.00   92
 30  \w     35.00  71.00   0.50    0.30    --  109.47 -61.00-180.00   72
 31  \w     93.00 178.00   0.50    0.30    --  109.47  45.00-180.00  170
 32  \w     44.00 139.00   0.50    0.30    --   70.00  76.00 -73.56  190
 33  \w     28.00 123.00   0.50    0.30    --   54.00  76.00-135.96  190
 34  \w     93.00 178.00   0.50    0.30    --  109.47  45.00-180.00  170
 35  \w     43.00 139.00   0.50    0.30    --   70.00  77.00  67.20  192
 36  \w     83.00 177.00   0.50    0.30    --   99.24  45.00   0.00  188
 37  \w     93.00 178.00   0.50    0.30    --  109.47  45.00  60.00  170
 38  \w     73.00 168.00   0.50    0.30    --   99.24  77.00  90.00  190
 39  \w     73.00 168.00   0.50    0.30    --   99.24  77.00  90.00  190
 40  \w     79.00 166.00   0.50    0.30    --   99.24 149.00  -6.00  174
 41  \w     79.00 167.00   0.50    0.30    --  109.47 149.00  -6.00  176
 42  \w     95.00 178.00   0.50    0.30    --  109.47 125.00-120.00  166
 43  \w     96.00 171.00   0.50    0.30    --   99.24 123.00-169.00  150
 44  \w     96.00 178.00   0.50    0.30    --  109.47 123.00-169.00  164
 45  \w    -27.00  30.00   0.50    0.30    --  -48.96  19.00-150.00  114
 46  \w    -27.00  30.00   0.50    0.30    --  -48.96  19.00 -90.00  114
 47  \w    -27.00  30.00   0.50    0.30    --  -48.96  19.00 -30.00  114
 48  \w    -84.00 -11.00   0.50    0.30    --  -48.96 123.00-169.00  146
 49  \w    -85.00 -11.00   0.50    0.30    --  -82.51 123.00-169.00  148
 50  \w   -103.00 -25.00   0.50    0.30    --  -48.96 149.00  -6.00  156
 51  \w   -103.00 -25.00   0.50    0.30    --  -82.51 149.00  -6.00  156
 52  \w    -35.00  -3.00   0.50    0.30    --  -82.51  30.00  60.00   64
 53  \w    -35.00  -3.00   0.50    0.30    --  -82.51  30.00  30.00   64
 54  \w    -35.00  -3.00   0.50    0.30    --  -82.51  30.00 -30.00   64
 55  \w    -35.00  -3.00   0.50    0.30    --  -82.51  30.00 -60.00   64
 56  \w    -35.00  -3.00   0.50    0.30    --  -82.51  30.00-120.00   64
 57  \w   -119.00 -57.00   0.50    0.30    --  -48.96-149.00 -53.00  124
 58  \w   -150.00 -57.00   0.50    0.30    --  -82.51-149.00 -53.00  186
 59  \w   -155.00 -75.00   0.50    0.30    --  -82.51-123.00 109.00  160
 60  \w   -121.00 -75.00   0.50    0.30    --  -48.96-123.00 109.00   92
 61  \w   -163.00 -69.00   0.50    0.30    --  -90.25 -65.00 178.86  188
 62  \w   -154.00 -59.00   0.50    0.30    --  -86.00 -77.00 -12.49  190
 63  \w   -146.00 -51.00   0.50    0.30    --  -78.00 -77.00-145.39  190
 64  \w   -159.00 -63.00   0.50    0.30    --  -90.25 -77.00-149.49  192
 65  \w   -159.00 -63.00   0.50    0.30    --  -90.25 -77.00 -77.09  192
 66  \w   -155.00 -60.00   0.50    0.30    --  -86.00 -76.00  25.54  190
 67  \w   -159.00 -63.00   0.50    0.30    --  -90.25 -77.00  58.55  192
 68  \w   -151.00 -56.00   0.50    0.30    --  -82.51 -77.00  90.00  190
 69  \w   -151.00 -56.00   0.50    0.30    --  -82.51 -77.00 150.00  190
 70  \w   -159.00 -64.00   0.50    0.30    --  -90.25 -75.00 138.51  190
 71  \w   -151.00 -56.00   0.50    0.30    --  -82.51 -77.00 120.00  190
 72  \w   -144.00 -49.00   0.50    0.30    --  -74.00 -73.00  17.71  190
 73  \w   -148.00 -53.00   0.50    0.30    --  -78.00 -73.00 -45.86  190
 74  \w   -141.00 -46.00   0.50    0.30    --  -70.00 -71.00-134.34  190
 75  \w   -159.00 -64.00   0.50    0.30    --  -90.25 -75.00-110.79  190
 76  \w   -156.00 -61.00   0.50    0.30    --  -86.00 -74.00 -50.42  190
 77  \w   -141.00 -46.00   0.50    0.30    --  -70.00 -72.00 -12.57  190
 78  \w   -141.00 -46.00   0.50    0.30    --  -70.00 -71.00  75.82  190
 79  \w   -141.00 -46.00   0.50    0.30    --  -70.00 -72.00 156.35  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            436765
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.195
_diffrn_reflns_theta_min         2.429
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             4431
_exptl_crystal_recrystallization_method
'Crystals were prepared solvothermally in a teflon lined pressure reactor. Ligand A and Ni(BF4)2.6H20 were combined in a 3:2 ratio in a saturated solution of  sulforhodamine b in methanol and heated to 120 C for 3 hours with gradual cooling of 0.1 deg/min to room temperature, which yielded a mixture of trapazoidal and bar shaped crystals. The bar shaped crystals were used.'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.700
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2495
_refine_ls_number_reflns         44489
_refine_ls_number_restraints     551
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.002
_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          0.2980
_refine_ls_wR_factor_ref         0.3252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27300
_reflns_number_total             44489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr02293b2.cif
_cod_data_source_block           ni_srb_co_3
_cod_depositor_comments
'Adding full bibliography for 1575067--1575070.cif.'
_cod_original_formula_sum
'C406.50 H427.50 B10.82 F43.28 N75 Ni8 O40.50 S3'
_cod_database_code               1575070
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.883
_shelx_estimated_absorpt_t_min   0.568
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B11X-F15X = B11X-F13X = B11X-F14X = B11X-F12X
 1.42 with sigma of 0.02
 N25G-C11G
 1.36 with sigma of 0.02
 N30G-C17G
 1.36 with sigma of 0.02
 N25G-C26G
 1.45 with sigma of 0.02
 C26G-C27G
 1.5 with sigma of 0.02
 N25G-C28G
 1.45 with sigma of 0.01
 C28G-C29G
 1.5 with sigma of 0.01
 N30G-C33G
 1.45 with sigma of 0.01
 C31G-N30G
 1.45 with sigma of 0.01
 C31G-C32G
 1.5 with sigma of 0.01
 C33G-C34G
 1.5 with sigma of 0.01
 B21X-F24X = B21X-F23X = B21X-F25X = B21X-F22X
 1.42 with sigma of 0.02
 B51X-F54X = B51X-F52X = B51X-F53X = B51X-F55X
 1.42 with sigma of 0.02
 B31X-F33X = B31X-F35X = B31X-F32X = B31X-F34X
 1.42 with sigma of 0.02
 B41X-F45X = B41X-F44X = B41X-F43X = B41X-F42X
 1.42 with sigma of 0.02
 B11X-F15X \\sim B11X-F13X \\sim B11X-F14X \\sim B11X-F12X
 with sigma of 0.02
 F15X-F13X \\sim F13X-F14X \\sim F14X-F12X \\sim F12X-F15X \\sim F13X-F12X
\\sim F15X-F14X
 with sigma of 0.04
 B21X-F24X \\sim B21X-F23X \\sim B21X-F25X \\sim B21X-F22X
 with sigma of 0.02
 F24X-F23X \\sim F23X-F25X \\sim F25X-F22X \\sim F22X-F24X \\sim F23X-F22X
\\sim F24X-F25X
 with sigma of 0.04
 B51X-F54X \\sim B51X-F52X \\sim B51X-F53X \\sim B51X-F55X
 with sigma of 0.02
 F54X-F52X \\sim F52X-F53X \\sim F53X-F55X \\sim F55X-F54X \\sim F52X-F55X
\\sim F54X-F53X
 with sigma of 0.04
 B31X-F33X \\sim B31X-F35X \\sim B31X-F32X \\sim B31X-F34X
 with sigma of 0.02
 F33X-F35X \\sim F35X-F32X \\sim F32X-F34X \\sim F34X-F33X \\sim F35X-F34X
\\sim F33X-F32X
 with sigma of 0.04
 B41X-F45X \\sim B41X-F44X \\sim B41X-F43X \\sim B41X-F42X
 with sigma of 0.02
 F45X-F44X \\sim F44X-F43X \\sim F43X-F42X \\sim F42X-F45X \\sim F44X-F42X
\\sim F45X-F43X
 with sigma of 0.04
 Ni03-N21A \\sim Ni03-N81A
 with sigma of 0.02
 Ni03-N11A \\sim Ni03-N71A
 with sigma of 0.02
 N22A-N21A \\sim N82A-N81A
 with sigma of 0.02
 N22A-C26A \\sim N82A-C26A
 with sigma of 0.02
 N22A-C23A \\sim N82A-C83A
 with sigma of 0.02
 N21A-C25A \\sim N81A-C85A
 with sigma of 0.02
 N11A-C16A \\sim N71A-C76A
 with sigma of 0.02
 N11A-C12A \\sim N71A-C72A
 with sigma of 0.02
 C25A-C12A \\sim C85A-C72A
 with sigma of 0.02
 C25A-C24A \\sim C85A-C84A
 with sigma of 0.02
 C16A-C15A \\sim C76A-C75A
 with sigma of 0.02
 C12A-C13A \\sim C72A-C73A
 with sigma of 0.02
 C24A-C23A \\sim C84A-C83A
 with sigma of 0.02
 C13A-C14A \\sim C73A-C74A
 with sigma of 0.02
 C15A-C14A \\sim C75A-C74A
 with sigma of 0.02
 Ni03-N22A \\sim Ni03-N82A
 with sigma of 0.04
 Ni03-C25A \\sim Ni03-C85A
 with sigma of 0.04
 Ni03-C16A \\sim Ni03-C76A
 with sigma of 0.04
 Ni03-C12A \\sim Ni03-C72A
 with sigma of 0.04
 N22A-C25A \\sim N82A-C85A
 with sigma of 0.04
 N22A-C24A \\sim N82A-C84A
 with sigma of 0.04
 N21A-C26A \\sim N81A-C26A
 with sigma of 0.04
 N21A-C12A \\sim N81A-C72A
 with sigma of 0.04
 N21A-C24A \\sim N81A-C84A
 with sigma of 0.04
 N21A-C23A \\sim N81A-C83A
 with sigma of 0.04
 C26A-C23A \\sim C26A-C83A
 with sigma of 0.04
 N11A-C25A \\sim N71A-C85A
 with sigma of 0.04
 N11A-C13A \\sim N71A-C73A
 with sigma of 0.04
 N11A-C15A \\sim N71A-C75A
 with sigma of 0.04
 C25A-C23A \\sim C85A-C83A
 with sigma of 0.04
 C25A-C13A \\sim C85A-C73A
 with sigma of 0.04
 C16A-C12A \\sim C76A-C72A
 with sigma of 0.04
 C16A-C14A \\sim C76A-C74A
 with sigma of 0.04
 C12A-C24A \\sim C72A-C84A
 with sigma of 0.04
 C12A-C14A \\sim C72A-C74A
 with sigma of 0.04
 C13A-C15A \\sim C73A-C75A
 with sigma of 0.04
 C34G-N30G \\sim N30G-C32G
 with sigma of 0.02
 C31G-C34G \\sim C33G-C32G
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B11X \\sim F12X \\sim F13X \\sim F14X \\sim F15X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N25G \\sim C26G \\sim C27G \\sim C28G \\sim C29G: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B21X \\sim F22X \\sim F23X \\sim F24X \\sim F25X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B51X \\sim F52X \\sim F53X \\sim F54X \\sim F55X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B31X \\sim F32X \\sim F33X \\sim F34X \\sim F35X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B41X \\sim F42X \\sim F43X \\sim F44X \\sim F45X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N30G \\sim C31G \\sim C32G \\sim C33G \\sim C34G: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C27G) \\sim Ueq, Uanis(C26G) \\sim Ueq, Uanis(N25G) \\sim Ueq,
Uanis(C28G) \\sim Ueq, Uanis(C29G) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C32G) \\sim Ueq, Uanis(C31G) \\sim Ueq, Uanis(N30G) \\sim Ueq,
Uanis(C33G) \\sim Ueq, Uanis(C34G) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C75A) = Uanis(C74A) = Uanis(C73A)
Uanis(C32G) = Uanis(C31G) = Uanis(N30G) = Uanis(C33G) = Uanis(C34G)
Uanis(N82A) = Uanis(C83A) = Uanis(C84A)
4. Rigid body (RIGU) restrains
 B11X, F12X, F13X, F14X, F15X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B21X, F22X, F23X, F24X, F25X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B51X, F52X, F53X, F54X, F55X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B31X, F32X, F33X, F34X, F35X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B41X, F42X, F43X, F44X, F45X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C11G(0.75) C12G(0.75) H12G(0.75) C13G(0.75) O14G(0.75) C15G(0.75)
 C16G(0.75) H16G(0.75) C17G(0.75) C18G(0.75) H18G(0.75) C19G(0.75) H19G(0.75)
 C20G(0.75) C21G(0.75) C22G(0.75) C23G(0.75) H23G(0.75) C24G(0.75) H24G(0.75)
 N25G(0.75) C26G(0.75) H26O(0.75) H26P(0.75) C27G(0.75) H27A(0.75) H27B(0.75)
 H27C(0.75) C28G(0.75) H28A(0.75) H28B(0.75) C29G(0.75) H29A(0.75) H29B(0.75)
 H29C(0.75) N30G(0.75) C31G(0.75) H31A(0.75) H31B(0.75) C32G(0.75) H32A(0.75)
 H32B(0.75) H32C(0.75) C33G(0.75) H33G(0.75) H33H(0.75) C34G(0.75) H34G(0.75)
 H34H(0.75) H34I(0.75) C35G(0.75) C36G(0.75) C37G(0.75) H37G(0.75) C38G(0.75)
 C39G(0.75) H39G(0.75) C40G(0.75) H40G(0.75) S41G(0.75) O42G(0.75) O43G(0.75)
 O44G(0.75) S45G(0.75) O46G(0.75) O47G(0.75) O48G(0.75) N11A(0.7) C12A(0.7)
 C13A(0.7) H13A(0.7) C14A(0.7) H14A(0.7) C15A(0.7) H15A(0.7) C16A(0.7)
 H16A(0.7) N21A(0.7) N22A(0.7) C23A(0.7) H23A(0.7) C24A(0.7) H24A(0.7)
 C25A(0.7) H26A(0.7) H26B(0.7) H26C(0.3) H26D(0.3) N71A(0.3) C72A(0.3)
 C73A(0.3) H73A(0.3) C74A(0.3) H74A(0.3) C75A(0.3) H75A(0.3) C76A(0.3)
 H76A(0.3) N81A(0.3) N82A(0.3) C83A(0.3) H83A(0.3) C84A(0.3) H84A(0.3)
 C85A(0.3) B11X(0.85) F12X(0.85) F13X(0.85) F14X(0.85) F15X(0.85) B21X(0.7)
 F22X(0.7) F23X(0.7) F24X(0.7) F25X(0.7) B31X(0.9) F32X(0.9) F33X(0.9)
 F34X(0.9) F35X(0.9) B41X(0.66) F42X(0.66) F43X(0.66) F44X(0.66) F45X(0.66)
 B51X(0.8) F52X(0.8) F53X(0.8) F54X(0.8) F55X(0.8)
6.a Secondary CH2 refined with riding coordinates:
 C26G(H26O,H26P), C28G(H28A,H28B), C31G(H31A,H31B), C33G(H33G,H33H), C26A(H26A,
 H26B), C26A(H26C,H26D), C46A(H46A,H46B), C26B(H26E,H26F), C46B(H46C,H46D),
 C26C(H26G,H26H), C46C(H46E,H46F), C26D(H26I,H26J), C46D(H46G,H46H), C26E(H26K,
 H26L), C46E(H46I,H46J), C26F(H26M,H26N), C46F(H46K,H46L)
6.b Aromatic/amide H refined with riding coordinates:
 C12G(H12G), C16G(H16G), C18G(H18G), C19G(H19G), C23G(H23G), C24G(H24G),
 C37G(H37G), C39G(H39G), C40G(H40G), C13A(H13A), C14A(H14A), C15A(H15A),
 C16A(H16A), C23A(H23A), C24A(H24A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), C43A(H43A), C44A(H44A), C52A(H52A), C53A(H53A), C54A(H54A),
 C62A(H62A), C63A(H63A), C64A(H64A), C73A(H73A), C74A(H74A), C75A(H75A),
 C76A(H76A), C83A(H83A), C84A(H84A), C13B(H13B), C14B(H14B), C15B(H15B),
 C16B(H16B), C23B(H23B), C24B(H24B), C33B(H33B), C34B(H34B), C35B(H35B),
 C36B(H36B), C43B(H43B), C44B(H44B), C52B(H52B), C53B(H53B), C54B(H54B),
 C62B(H62B), C63B(H63B), C64B(H64B), C13C(H13C), C14C(H14C), C15C(H15C),
 C16C(H16C), C23C(H23C), C24C(H24C), C33C(H33C), C34C(H34C), C35C(H35C),
 C36C(H36C), C43C(H43C), C44C(H44C), C52C(H52C), C53C(H53C), C54C(H54C),
 C62C(H62C), C63C(H63C), C64C(H64C), C13D(H13D), C14D(H14D), C15D(H15D),
 C16D(H16D), C23D(H23D), C24D(H24D), C33D(H33D), C34D(H34D), C35D(H35D),
 C36D(H36D), C43D(H43D), C44D(H44D), C52D(H52D), C53D(H53D), C54D(H54D),
 C62D(H62D), C63D(H63D), C64D(H64D), C13E(H13E), C14E(H14E), C15E(H15E),
 C16E(H16E), C23E(H23E), C24E(H24E), C33E(H33E), C34E(H34E), C35E(H35E),
 C36E(H36E), C43E(H43E), C44E(H44E), C52E(H52E), C53E(H53E), C54E(H54E),
 C62E(H62E), C63E(H63E), C64E(H64E), C13F(H13F), C14F(H14F), C15F(H15F),
 C16F(H16F), C23F(H23F), C24F(H24F), C33F(H33F), C34F(H34F), C35F(H35F),
 C36F(H36F), C43F(H43F), C44F(H44F), C52F(H52F), C53F(H53F), C54F(H54F),
 C62F(H62F), C63F(H63F), C64F(H64F)
6.c Idealised Me refined as rotating group:
 C27G(H27A,H27B,H27C), C29G(H29A,H29B,H29C), C32G(H32A,H32B,H32C), C34G(H34G,
 H34H,H34I)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              52861
_shelx_fab_checksum              78326
_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
;