A fluorobenzene-bound dysprosium half-sandwich dication single-molecule magnet.
Corner, Sophie C.; Blackmore, William J. A.; Gransbury, Gemma K.; Mattioni, Andrea; Whitehead, George F. S.; Chilton, Nicholas F.; Mills, David P.; Chemical science 16 (2025) 610–620; doi:10.1039/d4sc06661h

data_1573409
_publ_section_title
;
 A fluorobenzene-bound dysprosium half-sandwich dication single-molecule
 magnet.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              610
_journal_page_last               620
_journal_paper_doi               10.1039/d4sc06661h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C30 H69 B6 Dy3), 2(C7 H8)'
_chemical_formula_sum            'C74 H154 B12 Dy6'
_chemical_formula_weight         2148.68
_chemical_name_systematic        '[Dy(Cp*)(BH4)2]'
_chemical_properties_physical    Air-sensitive,Moisture-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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-26 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.725(2)
_cell_angle_beta                 110.278(2)
_cell_angle_gamma                117.066(3)
_cell_formula_units_Z            2
_cell_length_a                   15.6166(3)
_cell_length_b                   16.3417(5)
_cell_length_c                   21.7358(5)
_cell_measurement_reflns_used    21527
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.5710
_cell_measurement_theta_min      3.4000
_cell_volume                     4536.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.974
_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    -26.00   0.00   1.00    2.00    --    5.00  57.00-180.00   26
  2  \w    -73.00 -11.00   1.00    2.00    --  -44.41 -57.00  60.00   62
  3  \w    -84.00  33.00   1.00    2.00    --  -44.41  38.00 -90.00  117
  4  \w    -23.00   6.00   1.00    2.00    --  -46.39  57.00  90.00   29
  5  \w    -78.00  -8.00   1.00    2.00    --  -46.39  57.00 -30.00   70
  6  \w   -136.00  22.00   1.00    2.00    --  -46.39   0.00  90.00  158
  7  \w      5.00  31.00   1.00    2.00    --  -46.39  57.00 -30.00   26
  8  \w    -61.00 -35.00   1.00    2.00    --  -46.39  57.00  90.00   26
  9  \w   -144.00 -96.00   1.00    9.00    -- -107.20  76.00  30.00   48
 10  \w   -195.00-169.00   1.00    9.00    -- -107.20 -19.00 -90.00   26
 11  \w   -105.00 -18.00   1.00    9.00    -- -107.20   0.00 -30.00   87
 12  \w    -80.00 -18.00   1.00    9.00    -- -107.20 -19.00 -90.00   62
 13  \w   -139.00 -97.00   1.00    9.00    -- -107.20  19.00-150.00   42
 14  \w   -148.00 -19.00   1.00    9.00    -- -107.20  76.00 -30.00  129
 15  \w    -68.00 -18.00   1.00    9.00    -- -107.20  76.00 -90.00   50
 16  \w   -146.00 -18.00   1.00    9.00    -- -107.20  76.00-180.00  128
 17  \w   -135.00 -84.00   1.00    9.00    -- -107.20  57.00  30.00   51
 18  \w   -139.00 -26.00   1.00    9.00    -- -107.20  76.00-120.00  113
 19  \w   -197.00-111.00   1.00    9.00    -- -107.20   0.00 -30.00   86
 20  \w   -140.00-100.00   1.00    9.00    -- -107.20  76.00 -60.00   40
 21  \w   -123.00 -97.00   1.00    9.00    -- -107.20  76.00 150.00   26
 22  \w   -134.00 -88.00   1.00    9.00    -- -107.20  76.00   0.00   46
 23  \w    -63.00 -18.00   1.00    9.00    -- -107.20  76.00   0.00   45
 24  \w   -146.00-120.00   1.00    9.00    -- -107.20  38.00  30.00   26
 25  \w   -111.00 -35.00   1.00    9.00    -- -107.20  38.00  30.00   76
 26  \w   -196.00-171.00   1.00    9.00    -- -107.20  19.00-150.00   25
 27  \w    -71.00 -45.00   1.00    9.00    -- -107.20  76.00  60.00   26
 28  \w    -90.00 -18.00   1.00    9.00    -- -107.20  19.00-150.00   72
 29  \w   -128.00 -92.00   1.00    9.00    -- -107.20  76.00  60.00   36
 30  \w   -144.00 -90.00   1.00    9.00    -- -107.20  76.00 120.00   54
 31  \w   -145.00-101.00   1.00    9.00    -- -107.20  76.00-150.00   44
 32  \w   -108.00 -77.00   1.00    9.00    -- -107.20 -76.00  30.00   31
 33  \w    -44.00 -19.00   1.00    9.00    -- -107.20  38.00-120.00   25
 34  \w   -193.00-167.00   1.00    9.00    -- -107.20 -76.00  30.00   26
 35  \w   -131.00 -95.00   1.00    9.00    -- -107.20 -57.00  60.00   36
 36  \w    -97.00 -23.00   1.00    9.00    -- -107.20  38.00 -90.00   74
 37  \w   -182.00-153.00   1.00    9.00    -- -107.20 -57.00-180.00   29
 38  \w   -146.00-121.00   1.00    9.00    -- -107.20 -57.00-180.00   25
 39  \w    -82.00 -40.00   1.00    9.00    -- -107.20  76.00 120.00   42
 40  \w   -167.00-126.00   1.00    9.00    -- -107.20 -57.00 150.00   41
 41  \w   -137.00 -82.00   1.00    9.00    -- -107.20  38.00-120.00   55
 42  \w   -107.00 -81.00   1.00    9.00    -- -107.20 -76.00-120.00   26
 43  \w    -80.00 -34.00   1.00    9.00    -- -107.20  76.00  30.00   46
 44  \w   -145.00 -32.00   1.00    9.00    -- -107.20  76.00  90.00  113
 45  \w   -130.00-115.00   1.00    9.00    -- -107.20  76.00 -90.00   15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0601213000
_diffrn_orient_matrix_UB_12      0.0120035000
_diffrn_orient_matrix_UB_13      0.0755709000
_diffrn_orient_matrix_UB_21      -0.0875189000
_diffrn_orient_matrix_UB_22      -0.0961532000
_diffrn_orient_matrix_UB_23      -0.0004416000
_diffrn_orient_matrix_UB_31      0.0572492000
_diffrn_orient_matrix_UB_32      -0.0480019000
_diffrn_orient_matrix_UB_33      -0.0156810000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18473
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.119
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    26.167
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (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            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.054
_refine_diff_density_max         2.914
_refine_diff_density_min         -2.080
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         18473
_refine_ls_number_restraints     5868
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0737P)^2^+27.8478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15021
_reflns_number_total             18473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06661h2.cif
_cod_data_source_block           rdpm356_hklf5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1573408--1573414.cif.
;
_cod_original_cell_volume        4536.0(2)
_cod_database_code               1573409
_manchester_internal_diff_code   rdpm356
_manchester_internal_coll_client SCC
_manchester_internal_coll_date   16/05/22
_manchester_internal_process_date 17/05/23
_manchester_internal_process_user SCC
_manchester_internal_solution_date 17/05/23
_manchester_internal_solution_user SCC
_manchester_internal_refinement_date 17/05/23
_manchester_internal_refinement_user SCC
_manchester_internal_validation_date 06/06/24
_manchester_internal_validation_user SCC
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         DyBC
_reflns_odcompleteness_completeness 98.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C74-C69 \\sim C74-C73
 with sigma of 0.02
 B1-H1B \\sim B1-H1A \\sim B1-H1D \\sim B1-H1C \\sim B2-H2C \\sim B2-H2D \\sim
B2-H2A \\sim B2-H2B \\sim B3-
 H3A \\sim B3-H3B \\sim B3-H3D \\sim B3-H3C \\sim B4-H4A \\sim B4-H4D \\sim
B4-H4C \\sim B4-H4B \\sim B5-H5D ~
 B5-H5A \\sim B5-H5B \\sim B5-H5C \\sim B6-H6F \\sim B6-H6G \\sim B6-H6E \\sim
B6-H6D \\sim B7_$1-H7D_$1 ~
 B7_$1-H7G_$1 \\sim B7_$1-H7F_$1 \\sim B7_$1-H7E_$1 \\sim B8_$1-H8G_$1 \\sim
B8_$1-H8E_$1 ~
 B8_$1-H8D_$1 \\sim B8_$1-H8F_$1 \\sim B9_$1-H9D_$1 \\sim B9_$1-H9E_$1 \\sim
B9_$1-H9F_$1 ~
 B9_$1-H9G_$1 \\sim B10_$1-H10E_$1 \\sim B10_$1-H10F_$1 \\sim B10_$1-H10G_$1
\\sim B10_$1-
 H10D_$1 \\sim B11_$2-H11C_$2 \\sim B11_$2-H11B_$2 \\sim B11_$2-H11D_$2 \\sim
B11_$2-H11A_$2 ~
 B12_$1-H12A_$1 \\sim B12_$1-H12D_$1 \\sim B12_$1-H12B_$1 \\sim B12_$1-H12C_$1
 with sigma of 0.02
 H1D-H1A \\sim H1C-H1A \\sim H1D-H1C \\sim H1C-H1B \\sim H1D-H1B \\sim H1B-H1A
\\sim H2C-H2A \\sim H2B-H2A
 \\sim H2D-H2A \\sim H2D-H2C \\sim H2C-H2B \\sim H2D-H2B \\sim H3B-H3A \\sim
H3D-H3A \\sim H3D-H3B \\sim H3D-
 H3C \\sim H3C-H3B \\sim H3C-H3A \\sim H4D-H4C \\sim H4D-H4A \\sim H4C-H4A
\\sim H4C-H4B \\sim H4B-H4A ~
 H4D-H4B \\sim H5C-H5A \\sim H5B-H5A \\sim H5D-H5A \\sim H5D-H5B \\sim H5C-H5B
\\sim H5D-H5C \\sim H6G-H6F
 \\sim H6G-H6E \\sim H6F-H6E \\sim H6E-H6D \\sim H6F-H6D \\sim H6G-H6D \\sim
H7F_$1-H7D_$1 \\sim H7F_$1-
 H7E_$1 \\sim H7G_$1-H7F_$1 \\sim H7G_$1-H7D_$1 \\sim H7G_$1-H7E_$1 \\sim
H7E_$1-H7D_$1 ~
 H8F_$1-H8E_$1 \\sim H8G_$1-H8E_$1 \\sim H8G_$1-H8F_$1 \\sim H8G_$1-H8D_$1
\\sim H8E_$1-H8D_$1
 \\sim H8F_$1-H8D_$1 \\sim H9E_$1-H9D_$1 \\sim H9G_$1-H9E_$1 \\sim
H9G_$1-H9D_$1 \\sim H9F_$1-
 H9D_$1 \\sim H9F_$1-H9E_$1 \\sim H9G_$1-H9F_$1 \\sim H10E_$1-H10D_$1 \\sim
H10F_$1-H10E_$1 ~
 H10F_$1-H10D_$1 \\sim H10G_$1-H10D_$1 \\sim H10G_$1-H10F_$1 \\sim
H10G_$1-H10E_$1 ~
 H11B_$2-H11A_$2 \\sim H11D_$2-H11B_$2 \\sim H11D_$2-H11A_$2 \\sim
H11D_$2-H11C_$2 ~
 H11C_$2-H11B_$2 \\sim H11C_$2-H11A_$2 \\sim H12D_$1-H12A_$1 \\sim
H12B_$1-H12A_$1 ~
 H12D_$1-H12B_$1 \\sim H12D_$1-H12C_$1 \\sim H12C_$1-H12B_$1 \\sim
H12C_$1-H12A_$1
 with sigma of 0.02
3. Restrained planarity
 C67A, C61A, C62A, C66A, C63A, C65A, C64A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Dy4 \\sim Dy5 \\sim Dy6 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim
C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim
C60 \\sim B7 \\sim B8 \\sim B9 \\sim B10 \\sim B11 \\sim B12: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Dy1 \\sim Dy2 \\sim Dy3 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14
\\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30
\\sim C21A \\sim C22 \\sim C22A \\sim C23 \\sim C23A \\sim C24 \\sim C24A \\sim
C25 \\sim C25A \\sim C26 \\sim C26A \\sim C27 \\sim C27A \\sim C28 \\sim C28A
\\sim C29 \\sim C29A \\sim C30 \\sim C30A \\sim B1 \\sim B2 \\sim B3 \\sim B4
\\sim B5 \\sim B6: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C61A
\\sim C62A \\sim C63A \\sim C64A \\sim C65A \\sim C66A \\sim C67A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C68A
\\sim C69A \\sim C70A \\sim C71A \\sim C72A \\sim C73A \\sim C74A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10} sigma for 1-2: 0.02, 1-3: 0.04
as
{C21, C22, C23, C24, C25, C26, C27, C28, C29, C30}
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10} sigma for 1-2: 0.02, 1-3: 0.04
as
{C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A}
{C61, C62, C63, C64, C65, C66, C67} sigma for 1-2: 0.02, 1-3: 0.04
as
{C61A, C62A, C63A, C64A, C65A, C66A, C67A}
{C68, C69, C70, C71, C72, C73, C74} sigma for 1-2: 0.02, 1-3: 0.04
as
{C68A, C69A, C70A, C71A, C72A, C73A, C74A}
7. Others
 Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(C25A)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C61A)=Sof(C62A)=Sof(H62A)=
 Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=
 Sof(H66A)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C68A)=Sof(C69A)=
 Sof(H69A)=Sof(C70A)=Sof(H70A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=
 Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(1)
 Sof(C21)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(C25)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C68)=Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71)=Sof(C72)=
 Sof(H72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(1)
8.a Aromatic/amide H refined with riding coordinates:
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C62A(H62A), C63A(H63A),
 C64A(H64A), C65A(H65A), C66A(H66A), C69(H69), C70(H70), C71(H71), C72(H72),
 C73(H73), C69A(H69A), C70A(H70A), C71A(H71A), C72A(H72A), C73A(H73A)
8.b Fitted hexagon refined as free rotating group:
 C61(C62,C63,C64,C65,C66), C68(C69,C70,C71,C72,C73)
8.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C29A(H29D,
 H29E,H29F), C30A(H30D,H30E,H30F), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C67A(H67D,H67E,
 H67F), C74(H74A,H74B,H74C), C74A(H74D,H74E,H74F)
;
_shelx_res_checksum              4662
_shelx_hkl_checksum              45761
_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 2.988
_oxdiff_exptl_absorpt_empirical_full_min 0.424