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_7720125
_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_absolute_configuration ad
_chemical_formula_moiety         'C22 H56 Ga P S2 Si4'
_chemical_formula_sum            'C22 H56 Ga P S2 Si4'
_chemical_formula_weight         597.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-28
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.01.10 svn.r16582094 for OlexSys, GUI svn.r7115)
;
_audit_update_record
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.614(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2488(6)
_cell_length_b                   17.0657(7)
_cell_length_c                   23.2928(9)
_cell_measurement_reflns_used    20499
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.6780
_cell_measurement_theta_min      3.7550
_cell_volume                     6834.3(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.90 64-bit (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -96.00 -27.00   1.00   12.50    --  -17.44 161.00-141.00   69
  2  \w    -57.00 -30.00   1.00   12.50    --  -17.44 117.00  67.00   27
  3  \w     37.00  62.00   1.00   12.50    --   17.75-161.00-170.00   25
  4  \w     35.00  60.00   1.00   12.50    --   17.75-117.00 -19.00   25
  5  \w    -90.00   8.00   1.00   12.50    --  -17.44 -57.00 -90.00   98
  6  \w      0.00  42.00   1.00   12.50    --  -17.44  77.00  60.00   42
  7  \w    -91.00   7.00   1.00   12.50    --  -17.44 -38.00  60.00   98
  8  \w    -48.00 -22.00   1.00   12.50    --  -17.44  77.00  60.00   26
  9  \w    -93.00 -64.00   1.00   12.50    --  -17.44 153.00 -57.20   29
 10  \w    -48.00 -22.00   1.00   12.50    --  -17.44 153.00 -57.20   26
 11  \w    -93.00 -20.00   1.00   12.50    --  -17.44 153.00 149.41   73
 12  \w    -93.00 -20.00   1.00   12.50    --  -17.44 153.00  64.14   73
 13  \w    -25.00  57.00   1.00   12.50    --  -17.44  38.00  30.00   82
 14  \w    -92.00   6.00   1.00   12.50    --  -17.44 -38.00 -30.00   98
 15  \w    -15.00  42.00   1.00   12.50    --   17.75  77.00-120.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0023387000
_diffrn_orient_matrix_UB_12      -0.0175228000
_diffrn_orient_matrix_UB_13      0.0276965000
_diffrn_orient_matrix_UB_21      -0.0111929000
_diffrn_orient_matrix_UB_22      0.0359766000
_diffrn_orient_matrix_UB_23      0.0121181000
_diffrn_orient_matrix_UB_31      -0.0396582000
_diffrn_orient_matrix_UB_32      -0.0112042000
_diffrn_orient_matrix_UB_33      -0.0043351000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            80965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         3.364
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
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    1.162
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.486(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         17649
_refine_ls_number_restraints     1911
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0310P)^2^+24.6808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                13600
_reflns_number_total             17649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00151c3.cif
_cod_data_source_block           GaSPxS
_cod_database_code               7720125
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C22 H56 Ga P S2 Si4'
_shelx_estimated_absorpt_t_max   0.896
_shelx_estimated_absorpt_t_min   0.708
_diffrn_oxdiff_ac3_digest_hkl    415a7a87f65564788050a6726c89ca212662e2
_diffrn_oxdiff_digest_hkl
;
4347aa64220f7f6f34debf32c6cc9a62721994
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.514(16)
 0.486(16)
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
 Si6A-C23A \\sim Si6B-C23B \\sim Si5-C23B
 with sigma of 0.02
 Ga2-C23B \\sim Ga2-C23A
 with sigma of 0.02
 Si7B-C30B \\sim Si7A-C30A \\sim Si8A-C30A \\sim Si8B-C30B
 with sigma of 0.02
 Si7B-C32B \\sim Si7B-C31B \\sim Si7B-C33B
 with sigma of 0.02
 C32B-C31B \\sim C31B-C33B \\sim C33B-C32B
 with sigma of 0.02
 C35B-C36B \\sim C36B-C34B \\sim C35B-C34B
 with sigma of 0.02
 Si8B-C34B \\sim Si8B-C35B \\sim Si8B-C36B
 with sigma of 0.02
 Si5-C23B \\sim Si5-C23A
 with sigma of 0.02
 Si5-C24B \\sim Si5-C24A \\sim Si5-C26B \\sim Si5-C26A \\sim Si5-C25B \\sim
Si5-C25A
 with sigma of 0.02
 C25A-C26A \\sim C26A-C24A \\sim C25A-C24A
 with sigma of 0.02
 C25B-C26B \\sim C26B-C24B \\sim C25B-C24B
 with sigma of 0.02
 Si6B-C27B \\sim Si6B-C28B \\sim Si6B-C29B \\sim Si6A-C27A \\sim Si6A-C28A
\\sim Si6A-C29A
 with sigma of 0.02
 Si6B-C23B \\sim Si6A-C23A
 with sigma of 0.02
 C19B-C22B \\sim C19A-C22A
 with sigma of 0.02
 C19B-C20B \\sim C19A-C20A
 with sigma of 0.02
 C19B-C21B \\sim C19A-C21A
 with sigma of 0.02
 P1-C22B \\sim P1-C22A
 with sigma of 0.04
 P1-C20B \\sim P1-C20A
 with sigma of 0.04
 P1-C21B \\sim P1-C21A
 with sigma of 0.04
 C22B-C20B \\sim C22A-C20A
 with sigma of 0.04
 C22B-C21B \\sim C22A-C21A
 with sigma of 0.04
 C20B-C21B \\sim C20A-C21A
 with sigma of 0.04
 C37B-C38B \\sim C37A-C38A
 with sigma of 0.02
 C37B-C40B \\sim C37A-C40A
 with sigma of 0.02
 C37B-C39B \\sim C37A-C39A
 with sigma of 0.02
 P2-C38B \\sim P2-C38A
 with sigma of 0.04
 P2-C40B \\sim P2-C40A
 with sigma of 0.04
 P2-C39B \\sim P2-C39A
 with sigma of 0.04
 C38B-C40B \\sim C38A-C40A
 with sigma of 0.04
 C38B-C39B \\sim C38A-C39A
 with sigma of 0.04
 C40B-C39B \\sim C40A-C39A
 with sigma of 0.04
 P2-C37B \\sim P2-C37A
 with sigma of 0.02
 C40B-C37B \\sim C37A-C40A \\sim C38B-C37B \\sim C37A-C38A \\sim C39B-C37B
\\sim C37A-C39A
 with sigma of 0.02
 Si7A-C33A \\sim Si7A-C31A \\sim Si7A-C32A \\sim Si7B-C31B \\sim Si7B-C33B
\\sim Si7B-C32B
 with sigma of 0.02
 Si7B-C30B \\sim Si7A-C30A
 with sigma of 0.02
 Si1B-C3B \\sim Si1A-C3A \\sim Si1B-C2B \\sim Si1A-C2A \\sim Si1A-C4A \\sim
Si1B-C4B
 with sigma of 0.02
 C5B-C6B \\sim C6B-C7B \\sim C5B-C7B
 with sigma of 0.02
 Si1A-C1A \\sim Si1B-C1B
 with sigma of 0.02
 Si2B-C6B \\sim Si2B-C5B \\sim Si2B-C7B \\sim Si2A-C6A \\sim Si2A-C5A \\sim
Si2A-C7A
 with sigma of 0.02
 Si2A-C1A \\sim Si2B-C1B
 with sigma of 0.02
 Si2A-C5A \\sim Si2B-C5B \\sim Si2A-C7A \\sim Si2B-C7B \\sim Si2A-C6A \\sim
Si2B-C6B
 with sigma of 0.02
 P1-C19B \\sim P1-C19A
 with sigma of 0.02
 P1-C16B \\sim P1-C16A
 with sigma of 0.04
 P1-C17B \\sim P1-C17A
 with sigma of 0.04
 P1-C18B \\sim P1-C18A
 with sigma of 0.04
 C18B-C15B \\sim C18A-C15A \\sim C16A-C15A \\sim C16B-C15B \\sim C17B-C15B
\\sim C17A-C15A
 with sigma of 0.02
 P1-C15B \\sim P1-C15A
 with sigma of 0.02
 Ga1-C1B \\sim Ga1-C1A
 with sigma of 0.02
 Ga2-C30B \\sim Ga2-C30A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Si6A \\sim Si6B \\sim C27A \\sim C27B \\sim C28A \\sim C28B \\sim C29A \\sim
C29B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Si5 \\sim C24A \\sim C24B \\sim C25A \\sim C25B \\sim C26A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si7A \\sim Si7B \\sim C31A \\sim C31B \\sim C32A \\sim C32B \\sim C33A \\sim
C33B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Si8A \\sim Si8B \\sim C34B \\sim C35A \\sim C35B \\sim C36A \\sim C36B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si7A \\sim Si7B \\sim Si8A \\sim Si8B \\sim C30A \\sim C30B \\sim C31A \\sim
C31B \\sim C32A \\sim C32B \\sim C33A \\sim C33B \\sim C34B \\sim C35A \\sim
C35B \\sim C36A \\sim C36B: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C41A \\sim C41B \\sim C42A \\sim C42B \\sim C43A \\sim C43B \\sim C44A \\sim
C44B: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
Si5 \\sim Si6A \\sim Si6B \\sim C23A \\sim C23B \\sim C24A \\sim C24B \\sim
C25A \\sim C25B \\sim C26A \\sim C27A \\sim C27B \\sim C28A \\sim C28B \\sim
C29A \\sim C29B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Si8A \\sim Si8B \\sim C34A \\sim C34B \\sim C35A \\sim C35B \\sim C36A \\sim
C36B: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
Si5 \\sim C24A \\sim C24B \\sim C25A \\sim C25B \\sim C26A \\sim C26B: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C37A \\sim C37B \\sim C38A \\sim C38B \\sim C39A \\sim C39B \\sim C40A \\sim
C40B: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
Si1A \\sim Si1B \\sim Si2A \\sim Si2B \\sim C1A \\sim C1B \\sim C2A \\sim C2B
\\sim C3A \\sim C3B \\sim C4A \\sim C4B \\sim C5A \\sim C5B \\sim C6A \\sim C6B
\\sim C7A \\sim C7B: within 2A with sigma of 0.005 and sigma for terminal atoms
of 0.01 within 2A
Si3A \\sim Si3B \\sim Si4A \\sim Si4B \\sim C8A \\sim C8B \\sim C9A \\sim C9B
\\sim C10A \\sim C10B \\sim C11A \\sim C11B \\sim C12A \\sim C12B \\sim C13A
\\sim C13B \\sim C14A \\sim C14B: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C15A \\sim C15B \\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
C19A \\sim C19B \\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
Uanis(C8A) = Uanis(C8B)
5. Rigid body (RIGU) restrains
 Si6A, Si6B, C27A, C27B, C28A, C28B, C29A, C29B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si5, C24A, C24B, C25A, C25B, C26A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si7A, Si7B, C31A, C31B, C32A, C32B, C33A, C33B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si8A, Si8B, C34B, C35A, C35B, C36A, C36B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si7A, Si7B, Si8A, Si8B, C30A, C30B, C31A, C31B, C32A, C32B, C33A, C33B, C34B,
 C35A, C35B, C36A, C36B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41A, C41B, C42A, C42B, C43A, C43B, C44A, C44B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si5, Si6A, Si6B, C23A, C23B, C24A, C24B, C25A, C25B, C26A, C27A, C27B, C28A,
 C28B, C29A, C29B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si8A, Si8B, C34A, C34B, C35A, C35B, C36A, C36B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si5, C24A, C24B, C25A, C25B, C26A, C26B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C37A, C37B, C38A, C38B, C39A, C39B, C40A, C40B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si1A, Si1B, Si2A, Si2B, C1A, C1B, C2A, C2B, C3A, C3B, C4A, C4B, C5A, C5B, C6A,
  C6B, C7A, C7B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Si3A, Si3B, Si4A, Si4B, C8A, C8B, C9A, C9B, C10A, C10B, C11A, C11B, C12A,
 C12B, C13A, C13B, C14A, C14B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C15A, C15B, C16A, C16B, C17A, C17B, C18A, C18B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C19A, C19B, C20A, C20B, C21A, C21B, C22A, C22B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(Si1B)=Sof(Si2B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=
 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)=1-FVAR(1)
 Sof(Si1A)=Sof(Si2A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=FVAR(1)
 Sof(Si6B)=Sof(Si7B)=Sof(Si8B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26B)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35B)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(2)
 Sof(Si6A)=Sof(Si7A)=Sof(Si8A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33A)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35A)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(2)
 Sof(Si3B)=Sof(Si4B)=Sof(C8B)=Sof(H8B)=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)=Sof(C15B)=
 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(C19B)=Sof(C20B)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=
 Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C37B)=Sof(C38B)=Sof(H38D)=
 Sof(H38E)=Sof(H38F)=Sof(C39B)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40B)=
 Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41B)=Sof(C42B)=Sof(H42D)=Sof(H42E)=
 Sof(H42F)=Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44B)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=1-FVAR(3)
 Sof(Si3A)=Sof(Si4A)=Sof(C8A)=Sof(H8A)=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)=Sof(C15A)=
 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(C19A)=Sof(C20A)=
 Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40A)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44A)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1B(H1B), C8A(H8A), C8B(H8B), C23A(H23A), C23B(H23B), C30A(H30A),
 C30B(H30B)
7.b Me refined with riding coordinates:
 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), C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F), C25A(H25A,H25B,H25C),
 C25B(H25D,H25E,H25F), C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C27B(H27D,
 H27E,H27F), C28B(H28D,H28E,H28F), C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F),
 C36B(H36D,H36E,H36F), C38A(H38A,H38B,H38C), C38B(H38D,H38E,H38F), C39A(H39A,
 H39B,H39C), C39B(H39D,H39E,H39F), C40A(H40A,H40B,H40C), C40B(H40D,H40E,H40F)
7.c Idealised Me refined as rotating group:
 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),
 C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C29B(H29D,
 H29E,H29F), C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C32A(H32A,H32B,H32C),
 C32B(H32D,H32E,H32F), C33A(H33A,H33B,H33C), C33B(H33D,H33E,H33F), C35A(H35A,
 H35B,H35C), C35B(H35D,H35E,H35F), C36A(H36A,H36B,H36C), C42A(H42A,H42B,H42C),
 C42B(H42D,H42E,H42F), C43A(H43A,H43B,H43C), C43B(H43D,H43E,H43F), C44A(H44A,
 H44B,H44C), C44B(H44D,H44E,H44F)
;
_olex2_date_sample_data_collection 2024-12-03
_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 1.217
_oxdiff_exptl_absorpt_empirical_full_min 0.799