Tuning reactivity through implementation of the HSAB concept in oxygen- and sulphur-bridged Al/P and Ga/P FLPs.
Buth, Julian; Vishnevskiy, Yury V.; Lamm, Jan-Hendrik; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2691–2701; doi:10.1039/d6dt00151c

data_7720115
_publ_section_title
;
 Tuning reactivity through implementation of the HSAB concept in oxygen-
 and sulphur-bridged Al/P and Ga/P FLPs.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2691
_journal_page_last               2701
_journal_paper_doi               10.1039/d6dt00151c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C22 H56 Al O1.198 P S0.985 Si4'
_chemical_formula_sum            'C22 H56 Al O1.2 P S0.99 Si4'
_chemical_formula_weight         541.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-29
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7317)
;
_audit_update_record
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.764(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7077(4)
_cell_length_b                   16.4890(3)
_cell_length_c                   24.1502(4)
_cell_measurement_reflns_used    21229
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.8260
_cell_measurement_theta_min      3.5820
_cell_volume                     6638.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.44.119a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.119a 64-bit (release 12-08-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.119a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (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 1.000
_diffrn_measured_fraction_theta_max 0.993
_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   -102.00 -16.00   1.00    5.00    --  -41.83 -57.00-180.00   86
  2  \w    -68.00  24.00   1.00    5.00    --  -41.83  57.00-120.00   92
  3  \w    -86.00  -6.00   1.00    5.00    --  -41.83 125.00  60.00   80
  4  \w   -101.00 -21.00   1.00    5.00    --  -41.83 -38.00-120.00   80
  5  \w   -110.00 -15.00   1.00    5.00    --  -41.83 -57.00 -30.00   95
  6  \w   -104.00 -27.00   1.00    5.00    --  -41.83 -38.00  90.00   77
  7  \w    -68.00  24.00   1.00    5.00    --  -41.83  57.00  60.00   92
  8  \w    -85.00  -6.00   1.00    5.00    --  -41.83 125.00-120.00   79
  9  \w    -95.00 -46.00   1.00    5.00    --  -41.83 -57.00  60.00   49
 10  \w    -45.00 -16.00   1.00    5.00    --  -41.83 -57.00  60.00   29
 11  \w     10.00  38.00   1.00    5.00    --   41.83  78.00  19.83   28
 12  \w      9.00  42.00   1.00    5.00    --   41.83  81.00 -83.02   33
 13  \w     11.00  41.00   1.00    5.00    --   41.83  82.00-159.46   30
 14  \w     14.00  41.00   1.00    5.00    --   41.83  82.00  65.45   27
 15  \w      9.00  42.00   1.00    5.00    --   41.83  82.00 124.17   33
 16  \w     83.00 110.00   1.00   20.00    --  111.00  61.00  30.00   27
 17  \w     83.00 110.00   1.00   20.00    --  111.00  61.00 -60.00   27
 18  \w    126.00 175.00   1.00   20.00    --  111.00  61.00-150.00   49
 19  \w     83.00 109.00   1.00   20.00    --  111.00  61.00-150.00   26
 20  \w    120.00 176.00   1.00   20.00    --  111.00  61.00-120.00   56
 21  \w    125.00 178.00   1.00   20.00    --  111.00  61.00 -30.00   53
 22  \w     46.00 104.00   1.00   20.00    --  111.00 -94.00-180.00   58
 23  \w     87.00 141.00   1.00   20.00    --  111.00  45.00 120.00   54
 24  \w     41.00  79.00   1.00   20.00    --  111.00 -45.00  30.00   38
 25  \w     83.00 115.00   1.00   20.00    --  111.00  61.00-180.00   32
 26  \w    123.00 178.00   1.00   20.00    --  111.00  61.00-180.00   55
 27  \w     83.00 109.00   1.00   20.00    --  111.00  61.00-120.00   26
 28  \w    123.00 177.00   1.00   20.00    --  111.00  61.00 -60.00   54
 29  \w     69.00 127.00   1.00   20.00    --  111.00 -45.00-150.00   58
 30  \w     83.00 109.00   1.00   20.00    --  111.00  61.00 150.00   26
 31  \w    146.00 175.00   1.00   20.00    --  111.00  61.00   0.00   29
 32  \w     83.00 109.00   1.00   20.00    --  111.00  61.00 -30.00   26
 33  \w     83.00 109.00   1.00   20.00    --  111.00  61.00   0.00   26
 34  \w     87.00 116.00   1.00   20.00    --  111.00  45.00 -90.00   29
 35  \w    132.00 158.00   1.00   20.00    --  111.00  45.00-150.00   26
 36  \w    153.00 178.00   1.00   20.00    --  111.00  61.00 -90.00   25
 37  \w     88.00 130.00   1.00   20.00    --  111.00  45.00-150.00   42
 38  \w     87.00 136.00   1.00   20.00    --  111.00  45.00 -60.00   49
 39  \w    131.00 168.00   1.00   20.00    --  111.00  45.00  30.00   37
 40  \w     87.00 118.00   1.00   20.00    --  111.00  45.00  30.00   31
 41  \w    136.00 170.00   1.00   20.00    --  111.00  45.00 -90.00   34
 42  \w     87.00 160.00   1.00   20.00    --  111.00  45.00  60.00   73
 43  \w     64.00 107.00   1.00   20.00    --  111.00 -94.00-150.00   43
 44  \w     87.00 125.00   1.00   20.00    --  111.00  45.00-120.00   38
 45  \w     87.00 160.00   1.00   20.00    --  111.00  45.00   0.00   73
 46  \w     87.00 149.00   1.00   20.00    --  111.00  45.00  90.00   62
 47  \w    132.00 178.00   1.00   20.00    --  111.00  61.00 120.00   46
 48  \w     87.00 117.00   1.00   20.00    --  111.00  45.00 -30.00   30
 49  \w     83.00 110.00   1.00   20.00    --  111.00  61.00 -90.00   27
 50  \w     84.00 131.00   1.00   20.00    --  111.00 -45.00  30.00   47
 51  \w     87.00 118.00   1.00   20.00    --  111.00  45.00-180.00   31
 52  \w     87.00 139.00   1.00   20.00    --  111.00  45.00 150.00   52
 53  \w     46.00 107.00   1.00   20.00    --  111.00 -94.00 -90.00   61
 54  \w    137.00 178.00   1.00   20.00    --  111.00  61.00  90.00   41
 55  \w     84.00 109.00   1.00   20.00    --  111.00  61.00  90.00   25
 56  \w     83.00 109.00   1.00   20.00    --  111.00  61.00 120.00   26
 57  \w     41.00  68.00   1.00   20.00    --  111.00 -94.00 120.00   27
 58  \w     80.00 107.00   1.00   20.00    --  111.00 -94.00 120.00   27
 59  \w     64.00 129.00   1.00   20.00    --  111.00 -45.00 120.00   65
 60  \w     37.00 142.00   1.00   20.00    --  111.00 -77.00  30.00  105
 61  \w     40.00 107.00   1.00   20.00    --  111.00-100.00  16.00   67
 62  \w     35.00 104.00   1.00   20.00    --  111.00 -94.00 -30.00   69
 63  \w    127.00 178.00   1.00   20.00    --  111.00  61.00 150.00   51
 64  \w    136.00 177.00   1.00   20.00    --  111.00  61.00  30.00   41
 65  \w     83.00 178.00   1.00   20.00    --  111.00  61.00  60.00   95
;
_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      0.0294363000
_diffrn_orient_matrix_UB_12      -0.0834057000
_diffrn_orient_matrix_UB_13      0.0216371000
_diffrn_orient_matrix_UB_21      -0.0330204000
_diffrn_orient_matrix_UB_22      0.0184495000
_diffrn_orient_matrix_UB_23      0.0566974000
_diffrn_orient_matrix_UB_31      -0.0811533000
_diffrn_orient_matrix_UB_32      -0.0378192000
_diffrn_orient_matrix_UB_33      -0.0200405000
_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  0.0479
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.259
_diffrn_reflns_theta_min         3.668
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.119a (Rigaku Oxford Diffraction, 2025)
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    1.084
_exptl_crystal_description       plate
_exptl_crystal_F_000             2379
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8751
_refine_ls_number_restraints     592
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0714P)^2^+12.2585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7417
_reflns_number_total             8751
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -179.9826\% 
around [1.00 -0.00 -0.10] (reciprocal) or [1.00 0.00 -0.00] (direct)
;
_cod_data_source_file            d6dt00151c3.cif
_cod_data_source_block           AlSPxO
_cod_original_formula_sum        'C22 H56 Al O1.20 P S0.99 Si4'
_cod_database_code               7720115
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C22 H56 Al S P O Si4'
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name butH63.par
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5992(14)
 0.4008(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Si3-C10A \\sim Si3-C10B
 with sigma of 0.02
 Si3-C9A \\sim Si3-C9B
 with sigma of 0.02
 Si3-C11A \\sim Si3-C11B
 with sigma of 0.02
 C8-C10A \\sim C8-C10B
 with sigma of 0.04
 C8-C9A \\sim C8-C9B
 with sigma of 0.04
 C8-C11A \\sim C8-C11B
 with sigma of 0.04
 C10A-C9A \\sim C10B-C9B
 with sigma of 0.04
 C10A-C11A \\sim C10B-C11B
 with sigma of 0.04
 C9A-C11A \\sim C9B-C11B
 with sigma of 0.04
 C15-C18B \\sim C15-C17B
 with sigma of 0.02
 C15-C16A \\sim C15-C18A
 with sigma of 0.02
 C15-C17A \\sim C15-C16B
 with sigma of 0.02
 P1-C18B \\sim P1-C17B
 with sigma of 0.04
 P1-C16A \\sim P1-C18A
 with sigma of 0.04
 P1-C17A \\sim P1-C16B
 with sigma of 0.04
 C18B-C16A \\sim C17B-C18A
 with sigma of 0.04
 C18B-C17A \\sim C17B-C16B
 with sigma of 0.04
 C16A-C17A \\sim C18A-C16B
 with sigma of 0.04
 C19-C20B \\sim C19-C20A
 with sigma of 0.02
 C19-C22B \\sim C19-C22A
 with sigma of 0.02
 C19-C21B \\sim C19-C21A
 with sigma of 0.02
 P1-C20B \\sim P1-C20A
 with sigma of 0.04
 P1-C22B \\sim P1-C22A
 with sigma of 0.04
 P1-C21B \\sim P1-C21A
 with sigma of 0.04
 C20B-C22B \\sim C20A-C22A
 with sigma of 0.04
 C20B-C21B \\sim C20A-C21A
 with sigma of 0.04
 C22B-C21B \\sim C22A-C21A
 with sigma of 0.04
 Si4-C12A \\sim Si4-C12B
 with sigma of 0.02
 Si4-C14A \\sim Si4-C14B
 with sigma of 0.02
 Si4-C13A \\sim Si4-C13B
 with sigma of 0.02
 C8-C12A \\sim C8-C12B
 with sigma of 0.04
 C8-C14A \\sim C8-C14B
 with sigma of 0.04
 C8-C13A \\sim C8-C13B
 with sigma of 0.04
 C12A-C14A \\sim C12B-C14B
 with sigma of 0.04
 C12A-C13A \\sim C12B-C13B
 with sigma of 0.04
 C14A-C13A \\sim C14B-C13B
 with sigma of 0.04
 Si2-C7A \\sim Si2-C7B
 with sigma of 0.02
 Si2-C6A \\sim Si2-C6B
 with sigma of 0.02
 Si2-C5A \\sim Si2-C5B
 with sigma of 0.02
 C1-C7A \\sim C1-C7B
 with sigma of 0.04
 C1-C6A \\sim C1-C6B
 with sigma of 0.04
 C1-C5A \\sim C1-C5B
 with sigma of 0.04
 C7A-C6A \\sim C7B-C6B
 with sigma of 0.04
 C7A-C5A \\sim C7B-C5B
 with sigma of 0.04
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.04
 Si1-C4A \\sim Si1-C4B
 with sigma of 0.02
 Si1-C2A \\sim Si1-C2B
 with sigma of 0.02
 Si1-C3A \\sim Si1-C3B
 with sigma of 0.02
 C1-C4A \\sim C1-C4B
 with sigma of 0.04
 C1-C2A \\sim C1-C2B
 with sigma of 0.04
 C1-C3A \\sim C1-C3B
 with sigma of 0.04
 C4A-C2A \\sim C4B-C2B
 with sigma of 0.04
 C4A-C3A \\sim C4B-C3B
 with sigma of 0.04
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Si3 \\sim C9A \\sim C9B \\sim C10A \\sim C10B \\sim C11A \\sim C11B: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C15 \\sim C16A \\sim C16B \\sim C17A \\sim C17B \\sim C18A \\sim C18B: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C19 \\sim C20A \\sim C20B \\sim C21A \\sim C21B \\sim C22A \\sim C22B: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Si4 \\sim C12A \\sim C12B \\sim C13A \\sim C13B \\sim C14A \\sim C14B: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Si2 \\sim C5A \\sim C5B \\sim C6A \\sim C6B \\sim C7A \\sim C7B: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Si1 \\sim C2A \\sim C2B \\sim C3A \\sim C3B \\sim C4A \\sim C4B: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
P1 \\sim Al1 \\sim O2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 Si3, C9A, C9B, C10A, C10B, C11A, C11B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16A, C16B, C17A, C17B, C18A, C18B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C19, C20A, C20B, C21A, C21B, C22A, C22B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si4, C12A, C12B, C13A, C13B, C14A, C14B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si2, C5A, C5B, C6A, C6B, C7A, C7B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si1, C2A, C2B, C3A, C3B, C4A, C4B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 1*[Sof(S3)+Sof(O3)]+1*[Sof(O2)]+1*[Sof(S2)]=1 with esd of 0.001
 Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12B)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=
 Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12A)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
 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(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18B)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21B)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18A)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
 Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=1-FVAR(3)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(3)
 Sof(S1)=1-FVAR(5)
 Sof(O1)=FVAR(5)
 Sof(S3)=Sof(O3)=FVAR(6)
7.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8)
7.b Me refined with riding coordinates:
 C2A(H2AA,H2AB,H2AC), C2B(H2BA,H2BB,H2BC), C3A(H3AA,H3AB,H3AC), C3B(H3BA,H3BB,
 H3BC), C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB,H4BC), C5A(H5AA,H5AB,H5AC), C5B(H5BA,
 H5BB,H5BC), C6A(H6AA,H6AB,H6AC), C6B(H6BA,H6BB,H6BC), C7A(H7AA,H7AB,H7AC),
 C7B(H7BA,H7BB,H7BC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C10A(H10A,H10B,
 H10C), C10B(H10D,H10E,H10F), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F),
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C13A(H13A,H13B,H13C), C13B(H13D,
 H13E,H13F), C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F), C16A(H16A,H16B,H16C),
 C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C18A(H18A,
 H18B,H18C), C18B(H18D,H18E,H18F), C20A(H20A,H20B,H20C), C20B(H20D,H20E,H20F),
 C21A(H21A,H21B,H21C), C21B(H21D,H21E,H21F), C22A(H22A,H22B,H22C), C22B(H22D,
 H22E,H22F)
;
_shelx_res_checksum              13833
_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 1.593
_oxdiff_exptl_absorpt_empirical_full_min 0.601
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2