Carbon dioxide reduction by an Al-O-P frustrated Lewis pair.
Wickemeyer, Lucas; Aders, Niklas; Mix, Andreas; Neumann, Beate; Stammler, Hans-Georg; Cabrera-Trujillo, Jorge J; Fernández, Israel; Mitzel, Norbert W.; Chemical science 13 (2022) 8088–8094; doi:10.1039/d2sc01870e

data_1567184
_publ_section_title
;
 Carbon dioxide reduction by an Al-O-P frustrated Lewis pair.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              8088
_journal_page_last               8094
_journal_paper_doi               10.1039/d2sc01870e
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C22 H56 Al O P Si4'
_chemical_formula_sum            'C22 H56 Al O P Si4'
_chemical_formula_weight         506.97
_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
_audit_creation_date             2021-04-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-02-14 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.4336(11)
_cell_angle_beta                 96.4467(11)
_cell_angle_gamma                108.8844(14)
_cell_formula_units_Z            2
_cell_length_a                   9.05033(13)
_cell_length_b                   11.72687(18)
_cell_length_c                   16.30904(19)
_cell_measurement_reflns_used    47136
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.4300
_cell_measurement_theta_min      3.9620
_cell_volume                     1615.45(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_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    -87.00  -6.00   1.00    4.00    --  -38.50 125.00   0.00   81
  2  \w    -87.00  -6.00   1.00    4.00    --  -38.50 125.00  90.00   81
  3  \w    -87.00  -6.00   1.00    4.00    --  -38.50 125.00-180.00   81
  4  \w     22.00 114.00   1.00    4.00    --   42.70  38.00 -60.00   92
  5  \w     13.00  42.00   1.00    4.00    --   42.70  77.00 116.32   29
  6  \w     12.00  42.00   1.00    4.00    --   42.70  79.00 165.77   30
  7  \w     22.00 114.00   1.00    4.00    --   42.70  38.00  90.00   92
  8  \w     18.00 111.00   1.00    4.00    --   42.70  57.00-180.00   93
  9  \w     18.00 111.00   1.00    4.00    --   42.70  57.00 -30.00   93
 10  \w     18.00 111.00   1.00    4.00    --   42.70  57.00  30.00   93
 11  \w     11.00  42.00   1.00    4.00    --   42.70  82.00  -4.43   31
 12  \w     13.00  42.00   1.00    4.00    --   42.70  77.00 -73.39   29
 13  \w    -28.00  63.00   1.00    4.00    --   42.70 -38.00 -90.00   91
 14  \w     22.00 114.00   1.00    4.00    --   42.70  38.00 150.00   92
 15  \w     14.00 112.00   1.00    4.00    --   42.70  71.00-136.54   98
 16  \w     13.00  42.00   1.00    4.00    --   42.70  77.00  57.51   29
 17  \w     31.00 107.00   1.00    4.00    --  111.00 -94.00  90.00   76
 18  \w     85.00 178.00   1.00    4.00    --  111.00  59.00-166.36   93
 19  \w     88.00 178.00   1.00    4.00    --  111.00  46.00 -54.90   90
 20  \w     40.00 141.00   1.00    4.00    --  111.00 -77.00 120.00  101
 21  \w     31.00 107.00   1.00    4.00    --  111.00 -94.00-120.00   76
 22  \w     88.00 178.00   1.00    4.00    --  111.00  47.00  96.35   90
 23  \w     85.00 178.00   1.00    4.00    --  111.00  61.00  30.00   93
 24  \w     85.00 178.00   1.00    4.00    --  111.00  61.00-150.00   93
 25  \w     85.00 178.00   1.00    4.00    --  111.00  61.00 -90.00   93
 26  \w     85.00 178.00   1.00    4.00    --  111.00  61.00-120.00   93
 27  \w     86.00 178.00   1.00    4.00    --  111.00  56.00 116.35   92
 28  \w     85.00 178.00   1.00    4.00    --  111.00  61.00 159.80   93
 29  \w     31.00 107.00   1.00    4.00    --  111.00 -94.00-180.00   76
 30  \w     89.00 178.00   1.00    4.00    --  111.00  45.00  30.00   89
 31  \w     84.00 178.00   1.00    4.00    --  111.00  64.00 -12.37   94
 32  \w     89.00 178.00   1.00    4.00    --  111.00  45.00 -90.00   89
 33  \w     89.00 178.00   1.00    4.00    --  111.00  45.00  90.00   89
 34  \w     85.00 178.00   1.00    4.00    --  111.00  61.00 150.00   93
 35  \w     85.00 178.00   1.00    4.00    --  111.00  62.00 127.06   93
 36  \w     85.00 178.00   1.00    4.00    --  111.00  61.00  90.00   93
 37  \w     85.00 178.00   1.00    4.00    --  111.00  60.00  48.35   93
 38  \w     89.00 178.00   1.00    4.00    --  111.00  45.00-120.00   89
 39  \w     85.00 178.00   1.00    4.00    --  111.00  61.00-180.00   93
 40  \w     85.00 178.00   1.00    4.00    --  111.00  61.00 -30.00   93
 41  \w     86.00 178.00   1.00    4.00    --  111.00  58.00 -37.97   92
 42  \w     85.00 178.00   1.00    4.00    --  111.00  61.00 -60.00   93
 43  \w     89.00 178.00   1.00    4.00    --  111.00  45.00 120.00   89
 44  \w     85.00 178.00   1.00    4.00    --  111.00  61.00  60.00   93
 45  \w     41.00 113.00   1.00    4.00    --  111.00-125.00  90.00   72
 46  \w     31.00 107.00   1.00    4.00    --  111.00 -94.00 -60.00   76
 47  \w     85.00 178.00   1.00    4.00    --  111.00  61.00   0.00   93
 48  \w     43.00 137.00   1.00    4.00    --  111.00 -61.00 -60.00   94
 49  \w     85.00 178.00   1.00    4.00    --  111.00  61.00 -51.10   93
 50  \w    -59.00  33.00   1.00    4.00    --  -38.50  38.00 120.00   92
 51  \w   -110.00 -18.00   1.00    4.00    --  -38.50 -38.00  30.00   92
 52  \w     22.00 114.00   1.00    4.00    --   42.70  38.00 -90.00   92
 53  \w     27.00  97.00   1.00    4.00    --   42.70-125.00 -90.00   70
 54  \w    -43.00 128.00   1.00    4.00    --   42.70   0.00 -60.00  171
 55  \w    -43.00 128.00   1.00    4.00    --   42.70   0.00   0.00  171
 56  \w    -43.00 128.00   1.00    4.00    --   42.70   0.00-150.00  171
 57  \w    -43.00 128.00   1.00    4.00    --   42.70   0.00-180.00  171
 58  \w    -43.00 128.00   1.00    4.00    --   42.70   0.00-120.00  171
 59  \w    -43.00 128.00   1.00    4.00    --   42.70   0.00 -90.00  171
 60  \w     18.00 111.00   1.00    4.00    --   42.70  57.00 120.00   93
 61  \w    -43.00 128.00   1.00    4.00    --   42.70   0.00 -30.00  171
 62  \w     13.00  42.00   1.00    4.00    --   42.70  76.00-134.58   29
 63  \w    -43.00 128.00   1.00    4.00    --   42.70   0.00  30.00  171
 64  \w     18.00 111.00   1.00    4.00    --   42.70  57.00-120.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1517192000
_diffrn_orient_matrix_UB_12      0.0134757000
_diffrn_orient_matrix_UB_13      -0.0445945000
_diffrn_orient_matrix_UB_21      0.0180546000
_diffrn_orient_matrix_UB_22      -0.0703307000
_diffrn_orient_matrix_UB_23      -0.0798870000
_diffrn_orient_matrix_UB_31      -0.0985987000
_diffrn_orient_matrix_UB_32      -0.1201474000
_diffrn_orient_matrix_UB_33      0.0282864000
_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  0.0186
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.631
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0359P)^2^+0.9886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6506
_reflns_number_total             6741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01870e2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 1567184--1567187.cif.'
_cod_database_code               1567184
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H Al O P Si'
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.590
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-O1 \\sim P1B-O1B
 with sigma of 0.02
 Al1-C2 \\sim Al1B-C1B
 with sigma of 0.02
 O1-C2 \\sim O1B-C1B
 with sigma of 0.04
 C1-C2 \\sim C2B-C1B
 with sigma of 0.04
 P1-C19 \\sim P1B-C16B
 with sigma of 0.02
 C14-C2 \\sim C10B-C1B
 with sigma of 0.04
 P1-C15 \\sim P1B-C12B
 with sigma of 0.02
 C2-C13 \\sim C1B-C11B
 with sigma of 0.04
 Si1-C1B \\sim Si1-C2
 with sigma of 0.02
 Si02-C1 \\sim Si2-C2B
 with sigma of 0.02
 Al1B-C1B \\sim Al1-C2
 with sigma of 0.02
 Si02-C5 \\sim Si2-C5B
 with sigma of 0.02
 Si02-C3 \\sim Si2-C3B
 with sigma of 0.02
 Si02-C4 \\sim Si2-C4B
 with sigma of 0.02
 Si3-C1 \\sim Si3A-C2B
 with sigma of 0.02
 Si3-C8 \\sim Si3A-C8B
 with sigma of 0.02
 Si3-C7 \\sim Si3A-C7B
 with sigma of 0.02
 Si3-C6 \\sim Si3A-C6B
 with sigma of 0.02
 Al1-O1 \\sim Al1B-O1B
 with sigma of 0.02
 Al1-C1 \\sim Al1B-C2B
 with sigma of 0.02
 C21-C19 \\sim C18B-C16B
 with sigma of 0.02
 C16-C15 \\sim C13B-C12B
 with sigma of 0.02
 C19-C22 \\sim C16B-C17B
 with sigma of 0.02
 C19-C20 \\sim C16B-C19B
 with sigma of 0.02
 C18-C15 \\sim C15B-C12B
 with sigma of 0.02
 C17-C15 \\sim C14B-C12B
 with sigma of 0.02
 P1-Al1 \\sim P1B-Al1B
 with sigma of 0.04
 P1-C21 \\sim P1B-C18B
 with sigma of 0.04
 P1-C16 \\sim P1B-C13B
 with sigma of 0.04
 P1-C22 \\sim P1B-C17B
 with sigma of 0.04
 P1-C20 \\sim P1B-C19B
 with sigma of 0.04
 P1-C18 \\sim P1B-C15B
 with sigma of 0.04
 P1-C17 \\sim P1B-C14B
 with sigma of 0.04
 Si02-Si3 \\sim Si2-Si3A
 with sigma of 0.04
 Si02-Al1 \\sim Si2-Al1B
 with sigma of 0.04
 Si3-Al1 \\sim Si3A-Al1B
 with sigma of 0.04
 O1-C1 \\sim O1B-C2B
 with sigma of 0.04
 O1-C19 \\sim O1B-C16B
 with sigma of 0.04
 O1-C15 \\sim O1B-C12B
 with sigma of 0.04
 C1-C8 \\sim C2B-C8B
 with sigma of 0.04
 C1-C5 \\sim C2B-C5B
 with sigma of 0.04
 C1-C3 \\sim C2B-C3B
 with sigma of 0.04
 C1-C7 \\sim C2B-C7B
 with sigma of 0.04
 C1-C4 \\sim C2B-C4B
 with sigma of 0.04
 C1-C6 \\sim C2B-C6B
 with sigma of 0.04
 C21-C22 \\sim C18B-C17B
 with sigma of 0.04
 C21-C20 \\sim C18B-C19B
 with sigma of 0.04
 C16-C18 \\sim C13B-C15B
 with sigma of 0.04
 C16-C17 \\sim C13B-C14B
 with sigma of 0.04
 C8-C7 \\sim C8B-C7B
 with sigma of 0.04
 C8-C6 \\sim C8B-C6B
 with sigma of 0.04
 C19-C15 \\sim C16B-C12B
 with sigma of 0.04
 C22-C20 \\sim C17B-C19B
 with sigma of 0.04
 C5-C3 \\sim C5B-C3B
 with sigma of 0.04
 C5-C4 \\sim C5B-C4B
 with sigma of 0.04
 C18-C17 \\sim C15B-C14B
 with sigma of 0.04
 C3-C4 \\sim C3B-C4B
 with sigma of 0.04
 C7-C6 \\sim C7B-C6B
 with sigma of 0.04
 C14-C13 \\sim C10B-C11B
 with sigma of 0.04
 Si1-C9 \\sim Si1-C11 \\sim Si1-C10B \\sim Si1-C10 \\sim Si1-C11B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1B \\sim Si2 \\sim Si3A \\sim Al1B \\sim O1B \\sim C1B \\sim C2B \\sim C3B
\\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim C10B \\sim C11B \\sim
C12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim C17B \\sim C18B \\sim
C19B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C1B \\sim C2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C16B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
P1B \\sim C12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim C17B \\sim
C18B \\sim C19B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C10 \\sim C10B \\sim C11 \\sim C11B: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Uanis(C1B) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1B) = Uanis(C2)
Uanis(C10) = Uanis(C11B)
Uanis(C11) = Uanis(C10B)
Uanis(C6B) = Uanis(C16)
Uanis(C7B) = Uanis(C18)
Uanis(C8B) = Uanis(C17)
Uanis(C21) = Uanis(C4B)
Uanis(C5B) = Uanis(C20)
Uanis(C19B) = Uanis(C5)
Uanis(Al1B) = Uanis(Al1)
Uanis(C13B) = Uanis(C6)
4. Rigid body (RIGU) restrains
 C16B, C19B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(P1B)=Sof(Si2)=Sof(Si3A)=Sof(Al1B)=Sof(O1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C5B)=
 Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=Sof(C7B)=
 Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C10B)=
 Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C12B)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16B)=
 Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18B)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C19B)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(1)
 Sof(P1)=Sof(Si02)=Sof(Si3)=Sof(Al1)=Sof(O1)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C15)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(C1B)=Sof(H1B)=1-FVAR(2)
 Sof(C2)=Sof(H2)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C1B(H1B), C2B(H2B)
6.b Me refined with riding coordinates:
 C3B(H3BA,H3BB,H3BC), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,
 H6BC), C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC), C10B(H10D,H10E,H10F),
 C11B(H11D,H11E,H11F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15A,
 H15B,H15C), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F), C19B(H19A,H19B,H19C)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              51856
_shelx_hkl_checksum              7957
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.838