δ-Bonding modulates the electronic structure of formally divalent nd<sup>1</sup> rare earth arene complexes.
MacKenzie, Ross E.; Hajdu, Tomáš; Seed, John A.; Whitehead, George F. S.; Adams, Ralph W.; Chilton, Nicholas F.; Collison, David; McInnes, Eric J. L.; Goodwin, Conrad A. P.; Chemical science 15 (2024) 15160–15169; doi:10.1039/d4sc03005b

data_1572272
_publ_section_title
;
 &#x3b4;-Bonding modulates the electronic structure of formally divalent
 nd<sup>1</sup> rare earth arene complexes.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              15160
_journal_page_last               15169
_journal_paper_doi               10.1039/d4sc03005b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C72 H100 N2'
_chemical_formula_sum            'C72 H100 N2'
_chemical_formula_weight         993.53
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-15 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.91000(10)
_cell_length_b                   18.09160(10)
_cell_length_c                   29.8982(2)
_cell_measurement_reflns_used    41458
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.9740
_cell_measurement_theta_min      2.8480
_cell_volume                     6407.57(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.88a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.57a 64-bit (release 20-05-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.88a (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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_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 -47.00   0.50    1.74    --  -49.61-174.00 152.00   58
  2  \w   -113.00 -81.00   0.50    1.74    --  -49.61-174.00 152.00   64
  3  \w    -82.00 -12.00   0.50    1.74    --  -49.61 114.00  23.00  140
  4  \w     34.00  59.00   0.50    1.74    --   49.61-114.00 -68.00   50
  5  \w   -145.00-120.00   0.50    6.98    --  -90.00-114.00 -68.00   50
  6  \w    140.00 165.00   0.50    6.98    --  111.50 114.00  23.00   50
  7  \w     85.00 111.00   0.50    6.98    --  111.50 174.00 162.00   52
  8  \w    120.00 146.00   0.50    6.98    --  111.50-174.00 152.00   52
  9  \w     75.00 100.00   0.50    6.98    --  111.50-114.00 -68.00   50
 10  \w   -118.00 -42.00   0.50    1.74    --  -49.61 -57.00-150.00  152
 11  \w   -120.00 -74.00   0.50    1.74    --  -49.61-125.00   0.00   92
 12  \w    -25.00  24.00   0.50    1.74    --  -49.61  19.00 -30.00   98
 13  \w    -50.00 -25.00   0.50    6.98    --  -90.00  45.00-150.00   50
 14  \w   -111.00 -86.00   0.50    6.98    --  -90.00-174.00 152.00   50
 15  \w     74.00 105.00   0.50    6.98    --  111.50-125.00 150.00   62
 16  \w    150.00 175.00   0.50    6.98    --  111.50  15.00 -90.00   50
 17  \w     45.00  71.00   0.50    6.98    --  111.50 -61.00 -60.00   52
 18  \w     72.00 106.00   0.50    6.98    --  111.50 -77.00 -30.00   68
 19  \w    109.00 176.00   0.50    6.98    --  111.50  61.00 120.00  134
 20  \w     83.00 109.00   0.50    6.98    --  111.50 -79.00 118.44   52
 21  \w    106.00 159.00   0.50    6.98    --  111.50  15.00  30.00  106
 22  \w     46.00  71.00   0.50    6.98    --  111.50-126.00 -13.09   50
 23  \w     87.00 113.00   0.50    6.98    --  111.50-126.00 -13.09   52
 24  \w    105.00 163.00   0.50    6.98    --  111.50  30.00 -60.00  116
 25  \w     76.00 102.00   0.50    6.98    --  111.50 -77.00 -90.00   52
 26  \w     46.00  72.00   0.50    6.98    --  111.50 -77.00 -90.00   52
 27  \w     41.00 105.00   0.50    6.98    --  111.50 -94.00 -30.00  128
 28  \w     60.00  91.00   0.50    6.98    --  111.50 -94.00-120.00   62
 29  \w     82.00 110.00   0.50    6.98    --  111.50-125.00 120.00   56
 30  \w     42.00  94.00   0.50    6.98    --  111.50 -77.00 120.00  104
 31  \w    114.00 147.00   0.50    6.98    --  111.50  15.00 -90.00   66
 32  \w     48.00  74.00   0.50    6.98    --  111.50 -77.00 150.00   52
 33  \w     41.00  66.00   0.50    6.98    --  111.50 -61.00-120.00   50
 34  \w     42.00  82.00   0.50    6.98    --  111.50 -88.00 116.92   80
 35  \w     94.00 127.00   0.50    6.98    --  111.50 -88.00 116.92   66
 36  \w    104.00 154.00   0.50    6.98    --  111.50  30.00-180.00  100
 37  \w     74.00 101.00   0.50    6.98    --  111.50 -94.00 -90.00   54
 38  \w     43.00  68.00   0.50    6.98    --  111.50-140.00 112.24   50
 39  \w     96.00 122.00   0.50    6.98    --  111.50-140.00 112.24   52
 40  \w    104.00 129.00   0.50    6.98    --  111.50-149.00  62.94   50
 41  \w     49.00  91.00   0.50    6.98    --  111.50 -94.00  60.00   84
 42  \w    113.00 176.00   0.50    6.98    --  111.50 125.00  60.00  126
 43  \w     75.00 101.00   0.50    6.98    --  111.50 -77.00 150.00   52
 44  \w    102.00 128.00   0.50    6.98    --  111.50  77.00  90.00   52
 45  \w    139.00 164.00   0.50    6.98    --  111.50  77.00  90.00   50
 46  \w     42.00  68.00   0.50    6.98    --  111.50 -61.00-150.00   52
 47  \w     42.00  67.00   0.50    6.98    --  111.50 -61.00 150.00   50
 48  \w     95.00 176.00   0.50    6.98    --  111.50 125.00-150.00  162
 49  \w     46.00  72.00   0.50    6.98    --  111.50-125.00-150.00   52
 50  \w     46.00  72.00   0.50    6.98    --  111.50 -94.00  30.00   52
 51  \w     58.00  84.00   0.50    6.98    --  111.50 -98.00  73.77   52
 52  \w     63.00  88.00   0.50    6.98    --  111.50 -77.00-120.00   50
 53  \w     72.00 111.00   0.50    6.98    --  111.50-125.00 -30.00   78
 54  \w    122.00 148.00   0.50    6.98    --  111.50  30.00-150.00   52
 55  \w    104.00 130.00   0.50    6.98    --  111.50  30.00  90.00   52
 56  \w    104.00 161.00   0.50    6.98    --  111.50  15.00-150.00  114
;
_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      -0.0323913000
_diffrn_orient_matrix_UB_12      -0.0774049000
_diffrn_orient_matrix_UB_13      0.0159041000
_diffrn_orient_matrix_UB_21      -0.0198557000
_diffrn_orient_matrix_UB_22      0.0321959000
_diffrn_orient_matrix_UB_23      0.0462370000
_diffrn_orient_matrix_UB_31      -0.1243498000
_diffrn_orient_matrix_UB_32      0.0149949000
_diffrn_orient_matrix_UB_33      -0.0171248000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            28090
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.415
_diffrn_reflns_theta_min         2.859
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.88a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         28090
_refine_ls_number_restraints     4607
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0947
_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^)+(0.1542P)^2^+4.6941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2741
_refine_ls_wR_factor_ref         0.2875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23086
_reflns_number_total             28090
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -179.3980\% 
around [-0.00 1.00 0.00] (reciprocal) or [-0.01 1.00 0.00] (direct)
;
_cod_data_source_file            d4sc03005b2.cif
_cod_data_source_block           ccapg117_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 1572261--1572275.cif.'
_cod_database_code               1572272
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6854(19)
 0.3146(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C50, C50A}
{C43, C43A}
{C48A, C48}
4. Restrained distances
 N1-H1A \\sim N1-H1B
 with sigma of 0.02
 C7-C12A \\sim C7-C12 \\sim C8A-C7 \\sim C8-C7 \\sim C27A-C22 \\sim C27-C22
\\sim C23-C22 \\sim C23A-C22 ~
 C12-C11 \\sim C12A-C11A \\sim C11-C10 \\sim C11A-C10A \\sim C9-C10 \\sim
C9A-C10A \\sim C9-C8 \\sim C9A-
 C8A \\sim C24-C23 \\sim C24A-C23A \\sim C25-C24 \\sim C25A-C24A \\sim C26-C25
\\sim C26A-C25A \\sim C27-
 C26 \\sim C27A-C26A \\sim C44-C43 \\sim C48-C43 \\sim C48-C47 \\sim C47-C46
\\sim C46-C45 \\sim C45-C44 ~
 C44A-C43A \\sim C48A-C43A \\sim C48A-C47A \\sim C47A-C46A \\sim C46A-C45A
\\sim C45A-C44A \\sim C63-
 C58 \\sim C59-C58 \\sim C60-C59 \\sim C61-C60 \\sim C62-C61 \\sim C63-C62
 with sigma of 0.02
 C19A-C12A \\sim C19-C12 \\sim C16A-C10A \\sim C16-C10 \\sim C8-C13 \\sim
C8A-C13A \\sim C28-C23 ~
 C28A-C23A \\sim C34A-C27A \\sim C34-C27 \\sim C31A-C25A \\sim C31-C25 \\sim
C49-C44 \\sim C52-C46 ~
 C55-C48 \\sim C70-C63 \\sim C67-C61 \\sim C64-C59 \\sim C49A-C44A \\sim
C52A-C46A \\sim C55A-C48A
 with sigma of 0.02
 C21A-C19A \\sim C21-C19 \\sim C20A-C19A \\sim C20-C19 \\sim C17A-C16A \\sim
C18A-C16A \\sim C17-C16 ~
 C18-C16 \\sim C14-C13 \\sim C15-C13 \\sim C14A-C13A \\sim C15A-C13A \\sim
C29-C28 \\sim C29A-C28A ~
 C30-C28 \\sim C30A-C28A \\sim C32A-C31A \\sim C33A-C31A \\sim C32-C31 \\sim
C33-C31 \\sim C35-C34 ~
 C36-C34 \\sim C35A-C34A \\sim C36A-C34A \\sim C56-C55 \\sim C57-C55 \\sim
C53-C52 \\sim C54-C52 \\sim C50-
 C49 \\sim C51-C49 \\sim C71-C70 \\sim C72-C70 \\sim C68-C67 \\sim C69-C67
\\sim C65-C64 \\sim C66-C64 ~
 C56A-C55A \\sim C57A-C55A \\sim C53A-C52A \\sim C54A-C52A \\sim C50A-C49A
\\sim C51A-C49A
 with sigma of 0.02
 C21A-C20A \\sim C21-C20 \\sim C18A-C17A \\sim C18-C17 \\sim C15A-C14A \\sim
C15-C14 \\sim C29-C30 ~
 C29A-C30A \\sim C35A-C36A \\sim C35-C36 \\sim C32A-C33A \\sim C32-C33 \\sim
C50-C51 \\sim C53-C54 ~
 C56-C57 \\sim C71-C72 \\sim C68-C69 \\sim C65-C66 \\sim C50A-C51A \\sim
C53A-C54A \\sim C56A-C57A
 with sigma of 0.02
5. Restrained planarity
 C7, C8A, C9A, C10A, C11A, C12A, C13A, C16A, C19A
 with sigma of 0.1
 C43, C48, C38, C44, C55, C47, C46, C45, C49, C52
 with sigma of 0.1
 C38, C43A, C44A, C45A, C46A, C47A, C48A, C52A, C55A
 with sigma of 0.1
6. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C43) = Uanis(C43A)
Uanis(C48A) = Uanis(C48)
Uanis(C50) = Uanis(C50A)
7. 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
8. Others
 Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=
 Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C43A)=Sof(C44A)=Sof(C45A)=Sof(H45A)=
 Sof(C46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=
 Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=
 Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=
 Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56D)=
 Sof(H56E)=Sof(H56F)=Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=1-FVAR(1)
 Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(C26)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=Sof(C43)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55)=Sof(C56)=
 Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(1)
 Fixed Sof: H1A(0.5) H1B(0.5)
9.a Ternary CH refined with riding coordinates:
 C4(H4), C64(H64), C67(H67), C70(H70), C13(H13), C16(H16), C19(H19), C28(H28),
 C31(H31), C34(H34), C49(H49), C52(H52), C55(H55), C13A(H13A), C16A(H16A),
 C19A(H19A), C28A(H28A), C31A(H31A), C34A(H34A), C49A(H49A), C52A(H52A),
 C55A(H55A)
9.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C39(H39), C40(H40), C41(H41), C60(H60), C62(H62), C9(H9),
 C11(H11), C24(H24), C26(H26), C45(H45), C47(H47), C9A(H9A), C11A(H11A),
 C24A(H24A), C26A(H26A), C45A(H45A), C47A(H47A)
9.c Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C14(H14A,H14B,H14C), C15(H15A,
 H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C14A(H14D,H14E,H14F), C15A(H15D,H15E,
 H15F), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C20A(H20D,H20E,H20F),
 C21A(H21D,H21E,H21F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C32A(H32D,
 H32E,H32F), C33A(H33D,H33E,H33F), C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F),
 C50A(H50D,H50E,H50F), C51A(H51D,H51E,H51F), C53A(H53D,H53E,H53F), C54A(H54D,
 H54E,H54F), C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F)
;
_shelx_res_checksum              45750
_shelx_hkl_checksum              53570
_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 1.439
_oxdiff_exptl_absorpt_empirical_full_min 0.619
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2