Synthesis, bonding properties and ether activation reactivity of cyclobutadienyl-ligated hybrid uranocenes
Tsoureas, Nikolaos; Mansikkamäki, Akseli; Layfield, Richard A.; Chemical Science 12 (2021) 2948–2954; doi:10.1039/D0SC05199C

data_1560034
_publ_section_title
;
 Synthesis, bonding properties and ether activation reactivity of
 cyclobutadienyl-ligated hybrid uranocenes
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2948
_journal_page_last               2954
_journal_paper_doi               10.1039/D0SC05199C
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         '2(C42 H84 Si6 U)'
_chemical_formula_sum            'C84 H168 Si12 U2'
_chemical_formula_weight         1991.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-31 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.3495(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.7057(3)
_cell_length_b                   15.99077(15)
_cell_length_c                   26.5612(4)
_cell_measurement_reflns_used    27784
_cell_measurement_temperature    99.9(9)
_cell_measurement_theta_max      70.1050
_cell_measurement_theta_min      4.2000
_cell_volume                     10074.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_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    -38.00  23.00   1.00    2.50    --    0.00 -77.00-120.00   61
  2  \w     55.00  80.00   1.00    2.50    --    0.00-178.00 -30.00   25
  3  \w    -33.00   5.00   1.00    2.50    --    0.00  77.00  90.00   38
  4  \w    -38.00  14.00   1.00    2.50    --    0.00 -77.00 150.00   52
  5  \w     35.00  70.00   1.00    2.50    --    0.00-178.00 120.00   35
  6  \w   -103.00 -77.00   1.00    7.50    --  -54.75 125.00 120.00   26
  7  \w    -18.00  86.00   1.00    7.50    --   54.75 -77.00 120.00  104
  8  \w     -6.00  86.00   1.00    7.50    --   54.75 -77.00-120.00   92
  9  \w    101.00 127.00   1.00    7.50    --   54.75  88.00 -31.00   26
 10  \w      6.00  88.00   1.00    7.50    --   54.75 -77.00   0.00   82
 11  \w    -15.00 118.00   1.00    7.50    --   54.75 -19.00-150.00  133
 12  \w     85.00 110.00   1.00    7.50    --   54.75 125.00 -90.00   25
 13  \w     79.00 111.00   1.00    7.50    --   54.75 125.00-180.00   32
 14  \w     81.00 126.00   1.00    7.50    --   54.75  77.00   0.00   45
 15  \w     80.00 108.00   1.00   15.00    --  109.50  77.00  90.00   28
 16  \w     84.00 109.00   1.00   15.00    --  109.50 -88.00-147.00   25
 17  \w    117.00 174.00   1.00   15.00    --  109.50  50.00 -90.00   57
 18  \w     82.00 144.00   1.00   15.00    --  109.50 -87.00 -37.57   62
 19  \w     36.00 136.00   1.00   15.00    --  109.50 -38.00 -60.00  100
 20  \w     36.00  62.00   1.00   15.00    --  109.50 -92.00 -60.00   26
 21  \w     92.00 152.00   1.00   15.00    --  109.50  64.00-120.00   60
 22  \w     38.00 133.00   1.00   15.00    --  109.50 -50.00 150.00   95
 23  \w     47.00 102.00   1.00   15.00    --  109.50 178.00 -60.00   55
 24  \w     54.00  81.00   1.00   15.00    --  109.50 -92.00   0.00   27
 25  \w     46.00  90.00   1.00   15.00    --  109.50 178.00  60.00   44
 26  \w     81.00 106.00   1.00   15.00    --  109.50 -88.00 -99.83   25
 27  \w     86.00 112.00   1.00   15.00    --  109.50 -88.00 164.59   26
 28  \w     82.00 150.00   1.00   15.00    --  109.50  77.00 150.00   68
 29  \w     80.00 131.00   1.00   15.00    --  109.50 -88.00  75.73   51
 30  \w     37.00  81.00   1.00   15.00    --  109.50 -92.00 -30.00   44
 31  \w     54.00  81.00   1.00   15.00    --  109.50 -92.00 -90.00   27
 32  \w    125.00 158.00   1.00   15.00    --  109.50  77.00  90.00   33
 33  \w    100.00 158.00   1.00   15.00    --  109.50  50.00-150.00   58
 34  \w     56.00  81.00   1.00   15.00    --  109.50 -92.00  30.00   25
 35  \w     36.00 107.00   1.00   15.00    --  109.50 -88.00 137.48   71
 36  \w     60.00  85.00   1.00   15.00    --  109.50 178.00  90.00   25
 37  \w     72.00  97.00   1.00   15.00    --  109.50 -88.00  56.58   25
 38  \w     78.00 146.00   1.00   15.00    --  109.50 -88.00  27.38   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0006065000
_diffrn_orient_matrix_UB_12      -0.0713521000
_diffrn_orient_matrix_UB_13      -0.0387091000
_diffrn_orient_matrix_UB_21      -0.0585596000
_diffrn_orient_matrix_UB_22      -0.0286299000
_diffrn_orient_matrix_UB_23      -0.0088257000
_diffrn_orient_matrix_UB_31      -0.0280822000
_diffrn_orient_matrix_UB_32      0.0581550000
_diffrn_orient_matrix_UB_33      -0.0517987000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71516
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.246
_diffrn_reflns_theta_min         3.378
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       plate
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.241
_refine_diff_density_min         -4.126
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         19365
_refine_ls_number_restraints     564
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0814P)^2^+4.6910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17014
_reflns_number_total             19365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05199c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 1560031--1560036.cif.'
_cod_original_cell_volume        10074.9(2)
_cod_database_code               1560034
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C90 H100 Si12 U2'
_chemical_oxdiff_usercomment     'crystals from SiMe4'
_shelx_estimated_absorpt_t_max   0.484
_shelx_estimated_absorpt_t_min   0.225
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9318(4)
 0.0682(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C95A, C95B}
{C70A, C70B}
{C71A, C71B}
{C64B, C67A}
{C65B, C68A}
{C63A, C63B}
{C02A, C02B}
{C00A, C00B}
4. Restrained distances
 Si9A-C13
 1.88 with sigma of 0.02
 Si9B-C16
 1.88 with sigma of 0.02
 Si9A-C94A
 1.88 with sigma of 0.02
 C94A-C95A
 1.55 with sigma of 0.02
 C94A-C93A
 1.55 with sigma of 0.02
 C94B-C95B
 1.55 with sigma of 0.02
 C13-C15
 1.55 with sigma of 0.02
 C13-C14
 1.55 with sigma of 0.02
 Si1A-C12 \\sim Si1B-C1AB
 with sigma of 0.02
 Si2A-C9 \\sim Si2B-C0AB
 with sigma of 0.02
 Si3A-C11 \\sim Si3B-C2AB
 with sigma of 0.02
 Si4A-C10 \\sim Si4B-C3AB
 with sigma of 0.02
 U2-Si1A \\sim U2-Si1B
 with sigma of 0.04
 U2-Si2A \\sim U2-Si2B
 with sigma of 0.04
 U2-Si3A \\sim U2-Si3B
 with sigma of 0.04
 U2-Si4A \\sim U2-Si4B
 with sigma of 0.04
 U2-C10 \\sim U2-C3AB
 with sigma of 0.04
 U2-C11 \\sim U2-C2AB
 with sigma of 0.04
 U2-C12 \\sim U2-C1AB
 with sigma of 0.04
 U2-C9 \\sim U2-C0AB
 with sigma of 0.04
 Si1A-C10 \\sim Si1B-C3AB
 with sigma of 0.04
 Si1A-C11 \\sim Si1B-C2AB
 with sigma of 0.04
 Si1A-C9 \\sim Si1B-C0AB
 with sigma of 0.04
 Si2A-C10 \\sim Si2B-C3AB
 with sigma of 0.04
 Si2A-C11 \\sim Si2B-C2AB
 with sigma of 0.04
 Si2A-C12 \\sim Si2B-C1AB
 with sigma of 0.04
 Si3A-C10 \\sim Si3B-C3AB
 with sigma of 0.04
 Si3A-C12 \\sim Si3B-C1AB
 with sigma of 0.04
 Si3A-C9 \\sim Si3B-C0AB
 with sigma of 0.04
 Si4A-C11 \\sim Si4A-C2AB
 with sigma of 0.04
 Si4A-C12 \\sim Si4B-C1AB
 with sigma of 0.04
 Si4A-C9 \\sim Si4B-C0AB
 with sigma of 0.04
 C10-C11 \\sim C3AB-C2AB
 with sigma of 0.04
 C10-C12 \\sim C3AB-C1AB
 with sigma of 0.04
 C10-C9 \\sim C3AB-C0AB
 with sigma of 0.04
 C11-C12 \\sim C2AB-C1AB
 with sigma of 0.04
 C11-C9 \\sim C2AB-C0AB
 with sigma of 0.04
 C12-C9 \\sim C1AB-C0AB
 with sigma of 0.04
 C91A-C92A \\sim C91A-C90A
 with sigma of 0.02
 Si9A-C8 \\sim Si9B-C8
 with sigma of 0.02
 C13-C14 \\sim C16-C17
 with sigma of 0.02
 C13-C15 \\sim C16-C18
 with sigma of 0.02
 C14-C15 \\sim C17-C18
 with sigma of 0.04
 Si9A-C94A \\sim Si9B-C94B
 with sigma of 0.02
 C95A-C94A \\sim C95B-C94B
 with sigma of 0.02
 C94A-C93A \\sim C94B-C93B
 with sigma of 0.02
 C95A-C93A \\sim C95B-C93B
 with sigma of 0.04
 Si0A-C5 \\sim Si0B-C5
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(Si9A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C93A) \\sim Ueq, Uanis(C93B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(C94A) \\sim Ueq, Uanis(C94B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C95A) \\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(Si9B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1AB) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C0AB) \\sim Ueq, Uanis(C3AB)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C11) = Uanis(C2AB)
Uanis(C92A) = Uanis(C92B)
Uanis(C14) = Uanis(C18)
Uanis(Si0A) = Uanis(Si0B)
Uanis(C14) = Uanis(C17)
Uanis(C70A) = Uanis(C70B)
Uanis(C71A) = Uanis(C71B)
Uanis(C64B) = Uanis(C67A)
Uanis(C65B) = Uanis(C68A)
Uanis(C63A) = Uanis(C63B)
Uanis(C02A) = Uanis(C02B)
Uanis(C00A) = Uanis(C00B)
Uanis(C91A) = Uanis(C91B)
6. Rigid body (RIGU) restrains
 C65A, Si2A, C64A, C61B, Si1B, C62B, C69B, C60B, C60A, C61A, C71B, C70B, C63B,
 C65B, C64B, C67B, C66A, C68B, C69A, C66B, Si3A, Si3B, Si4A, Si2B, Si1A, C1AB,
 C9, C0AB, C10, C2AB, C11, C3AB, Si4B, C12, C63A, C68A, C67A, C71A, C70A, C62A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si0A, Si0B, C07, C05, C02A, C02B, C007, C015, C06, C012, C006, C004, C009,
 C008, C014, C00A, C00B, C010, C011, C0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(Si2B)=Sof(C63B)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64B)=Sof(H64D)=
 Sof(H64E)=Sof(H64F)=Sof(C65B)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(Si4B)=
 Sof(C66B)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C68B)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=Sof(C67B)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(Si1B)=Sof(C60B)=
 Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C62B)=Sof(H62D)=Sof(H62E)=Sof(H62F)=
 Sof(C61B)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(Si3B)=Sof(C69B)=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=Sof(C70B)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C71B)=
 Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C0AB)=Sof(C3AB)=Sof(C1AB)=Sof(C2AB)=1-FVAR(1)
 Sof(Si1A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(Si2A)=
 Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64A)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=Sof(C65A)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(Si3A)=Sof(C69A)=
 Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70A)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(Si4A)=Sof(C66A)=Sof(H66A)=
 Sof(H66B)=Sof(H66C)=Sof(C67A)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68A)=
 Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C10)=Sof(C11)=Sof(C12)=Sof(C9)=FVAR(1)
 Sof(C90B)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C91B)=Sof(H91B)=Sof(C92B)=
 Sof(H92D)=Sof(H92E)=Sof(H92F)=Sof(Si9B)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=
 Sof(H9B)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C93B)=Sof(H93D)=
 Sof(H93E)=Sof(H93F)=Sof(C94B)=Sof(H94B)=Sof(C95B)=Sof(H95D)=Sof(H95E)=
 Sof(H95F)=1-FVAR(2)
 Sof(C90A)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C91A)=Sof(H91A)=Sof(C92A)=
 Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(Si9A)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C95A)=Sof(H95A)=
 Sof(H95B)=Sof(H95C)=Sof(C94A)=Sof(H94A)=Sof(C93A)=Sof(H93A)=Sof(H93B)=
 Sof(H93C)=FVAR(2)
 Sof(Si0B)=Sof(C00B)=Sof(H00J)=Sof(H00K)=Sof(H00L)=Sof(C008)=Sof(H008)=
 Sof(C011)=Sof(H01G)=Sof(H01H)=Sof(H01I)=Sof(C02B)=Sof(H02D)=Sof(H02E)=
 Sof(H02F)=Sof(C05)=Sof(H05)=Sof(C07)=Sof(H07A)=Sof(H07B)=Sof(H07C)=Sof(C06)=
 Sof(H06A)=Sof(H06B)=Sof(H06C)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=
 Sof(C012)=Sof(H012)=1-FVAR(3)
 Sof(Si0A)=Sof(C02A)=Sof(H02A)=Sof(H02B)=Sof(H02C)=Sof(C006)=Sof(H006)=
 Sof(C00A)=Sof(H00A)=Sof(H00B)=Sof(H00C)=Sof(C009)=Sof(H00D)=Sof(H00E)=
 Sof(H00F)=Sof(C004)=Sof(H00G)=Sof(H00H)=Sof(H00I)=Sof(C007)=Sof(H007)=
 Sof(C015)=Sof(H01A)=Sof(H01B)=Sof(H01C)=Sof(C010)=Sof(H010)=Sof(C014)=
 Sof(H01D)=Sof(H01E)=Sof(H01F)=FVAR(3)
8.a Ternary CH refined with riding coordinates:
 C006(H006), C007(H007), C010(H010), C008(H008), C05(H05), C012(H012),
 C42(H42), C45(H45), C51(H51), C40(H40), C49(H49), C54(H54), C91A(H91A),
 C13(H13), C94A(H94A), C91B(H91B), C16(H16), C94B(H94B)
8.b Me refined with riding coordinates:
 C02A(H02A,H02B,H02C), C00A(H00A,H00B,H00C), C00B(H00J,H00K,H00L), C02B(H02D,
 H02E,H02F), C58(H58A,H58B,H58C), C63A(H63A,H63B,H63C), C70A(H70A,H70B,H70C),
 C71A(H71A,H71B,H71C), C67A(H67A,H67B,H67C), C68A(H68A,H68B,H68C), C63B(H63D,
 H63E,H63F), C64B(H64D,H64E,H64F), C65B(H65D,H65E,H65F), C70B(H70D,H70E,H70F),
 C71B(H71D,H71E,H71F), C90A(H90A,H90B,H90C), C92A(H92A,H92B,H92C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C95A(H95A,H95B,H95C), C93A(H93A,H93B,H93C),
 C90B(H90D,H90E,H90F), C92B(H92D,H92E,H92F), C17(H17A,H9B,H17B), C18(H18A,H18B,
 H18C), C93B(H93D,H93E,H93F), C95B(H95D,H95E,H95F)
8.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C36(H36), C7(H7), C38(H38), C33(H33), C35(H35), C2(H2),
 C3(H3), C1(H1), C4(H4), C6(H6)
8.d Idealised Me refined as rotating group:
 C009(H00D,H00E,H00F), C004(H00G,H00H,H00I), C015(H01A,H01B,H01C), C014(H01D,
 H01E,H01F), C011(H01G,H01H,H01I), C07(H07A,H07B,H07C), C06(H06A,H06B,H06C),
 C0AA(H0AA,H0AB,H0AC), C64(H64G,H64H,H64I), C57(H57A,H57B,H57C), C61(H61G,H61H,
 H61I), C50(H50A,H50B,H50C), C68(H68G,H68H,H68I), C67(H67G,H67H,H67I), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C59(H59A,H59B,H59C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C65(H65G,H65H,H65I), C63(H63G,H63H,H63I), C66(H66G,H66H,
 H66I), C52(H52A,H52B,H52C), C62(H62G,H62H,H62I), C39(H39A,H39B,H39C), C46(H46A,
 H46B,H46C), C60(H60G,H60H,H60I), C41(H41A,H41B,H41C), C53(H53A,H53B,H53C),
 C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C60A(H60A,H60B,H60C), C61A(H61A,H61B,
 H61C), C62A(H62A,H62B,H62C), C64A(H64A,H64B,H64C), C65A(H65A,H65B,H65C),
 C69A(H69A,H69B,H69C), C66A(H66A,H66B,H66C), C66B(H66D,H66E,H66F), C68B(H68D,
 H68E,H68F), C67B(H67D,H67E,H67F), C60B(H60D,H60E,H60F), C62B(H62D,H62E,H62F),
 C61B(H61D,H61E,H61F), C69B(H69D,H69E,H69F)
;
_shelx_res_checksum              87619
_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 2.072
_oxdiff_exptl_absorpt_empirical_full_min 0.527