#------------------------------------------------------------------------------
#$Date: 2026-02-13 00:20:38 +0100 (Fri 13 de Feb de 2026) $
#$Revision: 304333 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/01/7720114.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720114
loop_
_publ_author_name
'Buth, Julian'
'Vishnevskiy, Yury V.'
'Lamm, Jan-Hendrik'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_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 P S Si4'
_chemical_formula_sum            'C22 H56 Al P S Si4'
_chemical_formula_weight         523.03
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-22
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.08.08 svn.r17d2718d for OlexSys, GUI svn.r6815)
;
_audit_update_record
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.425(2)
_cell_angle_beta                 97.765(2)
_cell_angle_gamma                91.828(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3597(2)
_cell_length_b                   13.3329(3)
_cell_length_c                   13.8931(2)
_cell_measurement_reflns_used    23733
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3590
_cell_measurement_theta_min      3.3080
_cell_volume                     1643.26(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.00    --  -38.50 125.00 150.00   81
  2  ω    -87.00 -34.00   1.00    1.00    --  -38.50 125.00 -60.00   53
  3  ω    -51.00  31.00   1.00    1.00    --  -38.50  38.00  60.00   82
  4  ω    -56.00  22.00   1.00    1.00    --  -38.50  38.00 150.00   78
  5  ω     17.00  45.00   1.00    1.00    --   42.32  57.00  30.00   28
  6  ω     23.00  63.00   1.00    1.00    --   42.32  38.00-150.00   40
  7  ω     79.00 106.00   1.00    1.00    --   42.32  57.00 -60.00   27
  8  ω     17.00  50.00   1.00    1.00    --   42.32  57.00  90.00   33
  9  ω     12.00  40.00   1.00    1.00    --   42.32  78.00 121.63   28
 10  ω     15.00  40.00   1.00    1.00    --   42.32  79.00-113.09   25
 11  ω     23.00  58.00   1.00    1.00    --   42.32  38.00   0.00   35
 12  ω     63.00 104.00   1.00    1.00    --   42.32  38.00   0.00   41
 13  ω     17.00 101.00   1.00    1.00    --   42.32  57.00-120.00   84
 14  ω     24.00  54.00   1.00    1.00    --   42.32  38.00-180.00   30
 15  ω     21.00  48.00   1.00    1.00    --   42.32  57.00 -30.00   27
 16  ω     23.00  48.00   1.00    1.00    --   42.32  57.00 -60.00   25
 17  ω     76.00 104.00   1.00    1.00    --   42.32  38.00-180.00   28
 18  ω     59.00 111.00   1.00    1.00    --   42.32  57.00  30.00   52
 19  ω     34.00  87.00   1.00    1.00    --   42.32  38.00 120.00   53
 20  ω     13.00  41.00   1.00    1.00    --   42.32  80.00  40.73   28
 21  ω    -29.00  62.00   1.00    1.00    --   42.32 -38.00-120.00   91
 22  ω     11.00  39.00   1.00    1.00    --   42.32  81.00 -37.64   28
 23  ω     11.00  38.00   1.00    1.00    --   42.32  82.00 173.44   27
 24  ω    124.00 166.00   1.00    1.00    --  111.00  63.00 -59.71   42
 25  ω    134.00 176.00   1.00    1.00    --  111.00  64.00 -34.16   42
 26  ω     84.00 111.00   1.00    1.00    --  111.00  63.00 -59.71   27
 27  ω     84.00 111.00   1.00    1.00    --  111.00  64.00   1.86   27
 28  ω    120.00 171.00   1.00    1.00    --  111.00 125.00-120.00   51
 29  ω     85.00 122.00   1.00    1.00    --  111.00  61.00-180.00   37
 30  ω     85.00 113.00   1.00    1.00    --  111.00  61.00 120.00   28
 31  ω     84.00 121.00   1.00    1.00    --  111.00  64.00 -34.16   37
 32  ω     84.00 109.00   1.00    1.00    --  111.00-108.00-162.42   25
 33  ω    126.00 174.00   1.00    1.00    --  111.00  60.00 168.52   48
 34  ω     40.00  67.00   1.00    1.00    --  111.00-108.00-162.42   27
 35  ω    134.00 177.00   1.00    1.00    --  111.00  63.00  17.14   43
 36  ω     85.00 112.00   1.00    1.00    --  111.00  60.00 168.52   27
 37  ω    133.00 174.00   1.00    1.00    --  111.00  55.00-132.15   41
 38  ω     87.00 123.00   1.00    1.00    --  111.00  51.00  51.21   36
 39  ω     84.00 120.00   1.00    1.00    --  111.00  63.00  17.14   36
 40  ω     85.00 115.00   1.00    1.00    --  111.00  61.00-150.00   30
 41  ω     83.00 111.00   1.00    1.00    --  111.00  70.00 177.12   28
 42  ω     87.00 124.00   1.00    1.00    --  111.00  58.00  54.44   37
 43  ω     85.00 111.00   1.00    1.00    --  111.00  61.00 150.00   26
 44  ω     85.00 113.00   1.00    1.00    --  111.00  61.00-120.00   28
 45  ω    135.00 170.00   1.00    1.00    --  111.00  61.00-120.00   35
 46  ω     85.00 121.00   1.00    1.00    --  111.00  61.00 -90.00   36
 47  ω     68.00  95.00   1.00    1.00    --  111.00 -15.00 -90.00   27
 48  ω     53.00 105.00   1.00    1.00    --  111.00-125.00-180.00   52
 49  ω     90.00 117.00   1.00    1.00    --  111.00  45.00   0.00   27
 50  ω    123.00 148.00   1.00    1.00    --  111.00  45.00   0.00   25
 51  ω    150.00 177.00   1.00    1.00    --  111.00  67.00 100.39   27
 52  ω     50.00 106.00   1.00    1.00    --  111.00 -94.00 -60.00   56
 53  ω     85.00 177.00   1.00    1.00    --  111.00  61.00  90.00   92
 54  ω     90.00 130.00   1.00    1.00    --  111.00  45.00 -90.00   40
 55  ω     91.00 116.00   1.00    1.00    --  111.00  45.00 -30.00   25
 56  ω    135.00 162.00   1.00    1.00    --  111.00  45.00 -30.00   27
 57  ω     85.00 126.00   1.00    1.00    --  111.00  61.00  30.00   41
 58  ω    131.00 163.00   1.00    1.00    --  111.00  61.00  30.00   32
 59  ω     45.00  71.00   1.00    1.00    --  111.00 -61.00-150.00   26
 60  ω     83.00 130.00   1.00    1.00    --  111.00  67.00 100.39   47
 61  ω    119.00 178.00   1.00    1.00    --  111.00  65.00 123.60   59
 62  ω     33.00 102.00   1.00    1.00    --  111.00 -94.00  90.00   69
 63  ω     86.00 117.00   1.00    1.00    --  111.00  55.00-132.15   31
 64  ω     70.00 106.00   1.00    1.00    --  111.00 -94.00-120.00   36
 65  ω    125.00 178.00   1.00    1.00    --  111.00  77.00-180.00   53
 66  ω    135.00 163.00   1.00    1.00    --  111.00  50.00   8.85   28
 67  ω     99.00 171.00   1.00    1.00    --  111.00 125.00 -30.00   72
 68  ω     93.00 132.00   1.00    1.00    --  111.00 -61.00 150.00   39
 69  ω     52.00  77.00   1.00    1.00    --  111.00 -61.00 150.00   25
 70  ω     43.00 106.00   1.00    1.00    --  111.00 -77.00 -60.00   63
 71  ω     87.00 114.00   1.00    1.00    --  111.00  50.00   8.85   27
 72  ω     85.00 113.00   1.00    1.00    --  111.00  65.00 123.60   28
 73  ω     43.00 136.00   1.00    1.00    --  111.00 -61.00 -60.00   93
 74  ω     89.00 119.00   1.00    1.00    --  111.00  45.00-180.00   30
 75  ω     88.00 113.00   1.00    1.00    --  111.00-125.00  60.00   25
 76  ω     92.00 117.00   1.00    1.00    --  111.00  30.00 -90.00   25
 77  ω    139.00 166.00   1.00    1.00    --  111.00  30.00 -90.00   27
 78  ω     40.00  86.00   1.00    1.00    --  111.00 -30.00-150.00   46
 79  ω     48.00  73.00   1.00    1.00    --  111.00-125.00  60.00   25
 80  ω     74.00  99.00   1.00    1.00    --  111.00 -61.00-150.00   25
 81  ω     67.00 106.00   1.00    1.00    --  111.00 -94.00-180.00   39
 82  ω     71.00  99.00   1.00    1.00    --  111.00 -94.00  60.00   28
 83  ω     86.00 112.00   1.00    1.00    --  111.00  62.00  79.41   26
 84  ω    124.00 151.00   1.00    1.00    --  111.00 -15.00 -90.00   27
 85  ω     86.00 124.00   1.00    1.00    --  111.00  61.00  60.00   38
 86  ω    131.00 158.00   1.00    1.00    --  111.00  61.00  60.00   27
 87  ω    132.00 166.00   1.00    1.00    --  111.00  45.00 150.00   34
 88  ω     91.00 119.00   1.00    1.00    --  111.00  45.00 150.00   28
 89  ω     92.00 147.00   1.00    1.00    --  111.00  45.00-150.00   55
 90  ω     84.00 176.00   1.00    1.00    --  111.00  65.00 -75.19   92
 91  ω    152.00 177.00   1.00    1.00    --  111.00  64.00   1.86   25
 92  ω    139.00 166.00   1.00    1.00    --  111.00  51.00  51.21   27
 93  ω    147.00 178.00   1.00    1.00    --  111.00  55.00  76.61   31
 94  ω     86.00 121.00   1.00    1.00    --  111.00  55.00  76.61   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0336686000
_diffrn_orient_matrix_UB_12      -0.1193370000
_diffrn_orient_matrix_UB_13      -0.0260870000
_diffrn_orient_matrix_UB_21      0.1321159000
_diffrn_orient_matrix_UB_22      -0.0186697000
_diffrn_orient_matrix_UB_23      -0.0562834000
_diffrn_orient_matrix_UB_31      0.0956990000
_diffrn_orient_matrix_UB_32      -0.0007035000
_diffrn_orient_matrix_UB_33      0.0991217000
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36904
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.577
_diffrn_reflns_theta_min         3.355
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.038
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.98a (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    1.057
_exptl_crystal_description       irregular
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6836
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0480
_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/[σ²(Fo²)+(0.0530P)²+2.1466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6400
_reflns_number_total             6836
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00151c3.cif
_cod_data_source_block           AlSP
_cod_database_code               7720114
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C22 H56 Al P Si4 S'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.659
_shelx_estimated_absorpt_t_min   0.312
_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. Uiso/Uaniso restraints and constraints
C18A \\sim C17A \\sim C16A \\sim C15B: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
C15A \\sim C16B \\sim C17B \\sim C18B: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
3. Rigid body (RIGU) restrains
 C18A, C17A, C16A, C15B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15A, C16B, C17B, C18B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C22B)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=FVAR(1)
 Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17B)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C15B)=1-FVAR(2)
 Sof(C15A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8)
5.b Me refined with riding coordinates:
 C16B(H16A,H16B,H16C), C17B(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C20B(H20A,
 H20B,H20C), C21A(H21A,H21B,H21C), C22B(H22A,H22B,H22C), C20A(H20D,H20E,H20F),
 C22A(H22D,H22E,H22F), C21B(H21D,H21E,H21F), C17A(H17D,H17E,H17F), C16A(H16D,
 H16E,H16F), C18B(H18D,H18E,H18F)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_olex2_date_sample_data_collection 2023-08-11
_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 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.797
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.19115(7) 0.71162(4) 0.15721(4) 0.02767(14) Uani 1 1 d . . . . .
P1 P 0.22978(7) 0.87719(5) 0.19508(5) 0.02687(15) Uani 1 1 d . . . . .
Si1 Si 0.30092(8) 0.76939(6) 0.53409(5) 0.02917(16) Uani 1 1 d . . . . .
Si2 Si 0.57569(7) 0.77395(5) 0.42238(5) 0.02937(16) Uani 1 1 d . . . . .
Si3 Si 0.07231(7) 0.47150(5) 0.25102(5) 0.02313(15) Uani 1 1 d . . . . .
Si4 Si 0.36732(7) 0.42910(5) 0.16603(5) 0.02296(15) Uani 1 1 d . . . . .
Al1 Al 0.28902(7) 0.66606(5) 0.29051(5) 0.01963(15) Uani 1 1 d . . . . .
C1 C 0.3744(2) 0.77097(18) 0.41574(17) 0.0235(4) Uani 1 1 d . . . . .
H1 H 0.348443 0.839476 0.404713 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1168(3) 0.8205(2) 0.5328(2) 0.0355(6) Uani 1 1 d . . . . .
H2A H 0.123985 0.894312 0.533815 0.053 Uiso 1 1 calc R U . . .
H2B H 0.076720 0.814454 0.592763 0.053 Uiso 1 1 calc R U . . .
H2C H 0.053230 0.779589 0.471314 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4136(4) 0.8552(3) 0.6532(2) 0.0485(8) Uani 1 1 d . . . . .
H3A H 0.511109 0.830681 0.659200 0.073 Uiso 1 1 calc R U . . .
H3B H 0.369048 0.851783 0.712221 0.073 Uiso 1 1 calc R U . . .
H3C H 0.419322 0.927727 0.650220 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2927(3) 0.6336(2) 0.5488(2) 0.0378(6) Uani 1 1 d . . . . .
H4A H 0.226419 0.587022 0.491856 0.057 Uiso 1 1 calc R U . . .
H4B H 0.257919 0.635445 0.612639 0.057 Uiso 1 1 calc R U . . .
H4C H 0.389392 0.607482 0.549410 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6673(3) 0.9051(2) 0.4962(3) 0.0475(8) Uani 1 1 d . . . . .
H5A H 0.628563 0.958717 0.466190 0.071 Uiso 1 1 calc R U . . .
H5B H 0.771484 0.903775 0.494243 0.071 Uiso 1 1 calc R U . . .
H5C H 0.649744 0.921458 0.566730 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6524(3) 0.6718(2) 0.4782(2) 0.0408(7) Uani 1 1 d . . . . .
H6A H 0.636040 0.687556 0.549006 0.061 Uiso 1 1 calc R U . . .
H6B H 0.756507 0.671418 0.475559 0.061 Uiso 1 1 calc R U . . .
H6C H 0.605049 0.602938 0.439491 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6222(3) 0.7498(2) 0.2908(2) 0.0401(6) Uani 1 1 d . . . . .
H7A H 0.564414 0.687719 0.245249 0.060 Uiso 1 1 calc R U . . .
H7B H 0.725144 0.738187 0.291863 0.060 Uiso 1 1 calc R U . . .
H7C H 0.601145 0.810830 0.266682 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2693(2) 0.51378(16) 0.26473(16) 0.0189(4) Uani 1 1 d . . . . .
H8 H 0.313334 0.501898 0.329928 0.023 Uiso 1 1 calc R U . . .
C9 C -0.0170(3) 0.4438(2) 0.1165(2) 0.0322(5) Uani 1 1 d . . . . .
H9A H 0.022226 0.382189 0.074096 0.048 Uiso 1 1 calc R U . . .
H9B H 0.001239 0.504446 0.092149 0.048 Uiso 1 1 calc R U . . .
H9C H -0.121449 0.430081 0.112789 0.048 Uiso 1 1 calc R U . . .
C10 C -0.0295(3) 0.5769(2) 0.3265(2) 0.0335(6) Uani 1 1 d . . . . .
H10A H -0.016881 0.640757 0.305933 0.050 Uiso 1 1 calc R U . . .
H10B H 0.007477 0.591521 0.398911 0.050 Uiso 1 1 calc R U . . .
H10C H -0.132487 0.553674 0.314207 0.050 Uiso 1 1 calc R U . . .
C11 C 0.0438(3) 0.3549(2) 0.2976(2) 0.0365(6) Uani 1 1 d . . . . .
H11A H -0.059281 0.331692 0.283665 0.055 Uiso 1 1 calc R U . . .
H11B H 0.076937 0.373845 0.370872 0.055 Uiso 1 1 calc R U . . .
H11C H 0.098788 0.297946 0.262687 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5680(3) 0.4489(2) 0.2059(2) 0.0368(6) Uani 1 1 d . . . . .
H12A H 0.602253 0.518210 0.203441 0.055 Uiso 1 1 calc R U . . .
H12B H 0.615005 0.394705 0.159753 0.055 Uiso 1 1 calc R U . . .
H12C H 0.591662 0.444024 0.275225 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3203(3) 0.2868(2) 0.1479(2) 0.0399(7) Uani 1 1 d . . . . .
H13A H 0.374635 0.244268 0.097481 0.060 Uiso 1 1 calc R U . . .
H13B H 0.216427 0.270700 0.124086 0.060 Uiso 1 1 calc R U . . .
H13C H 0.345245 0.270944 0.212542 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3283(3) 0.4538(2) 0.0392(2) 0.0350(6) Uani 1 1 d . . . . .
H14A H 0.357830 0.526923 0.045942 0.053 Uiso 1 1 calc R U . . .
H14B H 0.224440 0.440191 0.014129 0.053 Uiso 1 1 calc R U . . .
H14C H 0.382106 0.407185 -0.008711 0.053 Uiso 1 1 calc R U . . .
C15A C 0.3012(16) 0.8879(15) 0.0732(16) 0.0394(14) Uani 0.526(11) 1 d . U P A 1
C16B C 0.4110(10) 0.8274(7) 0.0559(6) 0.0422(15) Uani 0.474(11) 1 d . U P A 2
H16A H 0.383800 0.752918 0.044260 0.063 Uiso 0.474(11) 1 calc R U P A 2
H16B H 0.446730 0.837360 -0.004192 0.063 Uiso 0.474(11) 1 calc R U P A 2
H16C H 0.487154 0.851611 0.114802 0.063 Uiso 0.474(11) 1 calc R U P A 2
C17B C 0.1623(9) 0.8533(6) -0.0233(5) 0.0404(15) Uani 0.474(11) 1 d . U P A 2
H17A H 0.077641 0.893708 -0.010637 0.061 Uiso 0.474(11) 1 calc R U P A 2
H17B H 0.201187 0.866164 -0.081136 0.061 Uiso 0.474(11) 1 calc R U P A 2
H17C H 0.134001 0.778426 -0.038474 0.061 Uiso 0.474(11) 1 calc R U P A 2
C18A C 0.3125(14) 0.9998(8) 0.0701(6) 0.0365(15) Uani 0.526(11) 1 d . U P A 1
H18A H 0.361284 1.044758 0.135691 0.055 Uiso 0.526(11) 1 calc R U P A 1
H18B H 0.368196 1.004826 0.016530 0.055 Uiso 0.526(11) 1 calc R U P A 1
H18C H 0.215366 1.022511 0.055906 0.055 Uiso 0.526(11) 1 calc R U P A 1
C19 C 0.0395(3) 0.9194(2) 0.2005(2) 0.0377(6) Uani 1 1 d . . . . .
C20B C -0.0960(12) 0.8445(11) 0.1214(8) 0.037(3) Uani 0.44(3) 1 d . . P B 2
H20A H -0.084930 0.771049 0.119209 0.055 Uiso 0.44(3) 1 calc R U P B 2
H20B H -0.187665 0.865755 0.144701 0.055 Uiso 0.44(3) 1 calc R U P B 2
H20C H -0.095707 0.852193 0.053309 0.055 Uiso 0.44(3) 1 calc R U P B 2
C21A C 0.0636(18) 1.0451(10) 0.2279(10) 0.040(2) Uani 0.56(3) 1 d . . P B 1
H21A H 0.091567 1.064023 0.169468 0.060 Uiso 0.56(3) 1 calc R U P B 1
H21B H -0.026387 1.076604 0.244610 0.060 Uiso 0.56(3) 1 calc R U P B 1
H21C H 0.140260 1.071028 0.286261 0.060 Uiso 0.56(3) 1 calc R U P B 1
C22B C -0.001(3) 0.907(2) 0.307(2) 0.032(4) Uani 0.44(3) 1 d . . P B 2
H22A H 0.013325 0.835874 0.309803 0.048 Uiso 0.44(3) 1 calc R U P B 2
H22B H 0.061879 0.957260 0.363501 0.048 Uiso 0.44(3) 1 calc R U P B 2
H22C H -0.102029 0.922138 0.311225 0.048 Uiso 0.44(3) 1 calc R U P B 2
C20A C -0.0603(14) 0.8779(11) 0.1034(8) 0.051(3) Uani 0.56(3) 1 d . . P B 1
H20D H -0.021205 0.899493 0.049780 0.077 Uiso 0.56(3) 1 calc R U P B 1
H20E H -0.070453 0.801174 0.085218 0.077 Uiso 0.56(3) 1 calc R U P B 1
H20F H -0.155124 0.905623 0.111164 0.077 Uiso 0.56(3) 1 calc R U P B 1
C22A C -0.001(3) 0.8950(19) 0.288(2) 0.043(5) Uani 0.56(3) 1 d . . P B 1
H22D H 0.072551 0.926415 0.347192 0.064 Uiso 0.56(3) 1 calc R U P B 1
H22E H -0.094429 0.923187 0.301371 0.064 Uiso 0.56(3) 1 calc R U P B 1
H22F H -0.009758 0.818738 0.275426 0.064 Uiso 0.56(3) 1 calc R U P B 1
C21B C 0.0160(19) 1.0300(13) 0.2001(15) 0.039(3) Uani 0.44(3) 1 d . . P B 2
H21D H 0.039360 1.040274 0.136747 0.059 Uiso 0.44(3) 1 calc R U P B 2
H21E H -0.085390 1.043471 0.205566 0.059 Uiso 0.44(3) 1 calc R U P B 2
H21F H 0.078518 1.078593 0.257841 0.059 Uiso 0.44(3) 1 calc R U P B 2
C17A C 0.2277(9) 0.8156(5) -0.0249(4) 0.0413(15) Uani 0.526(11) 1 d . U P A 1
H17D H 0.222444 0.743719 -0.019878 0.062 Uiso 0.526(11) 1 calc R U P A 1
H17E H 0.129740 0.836543 -0.039982 0.062 Uiso 0.526(11) 1 calc R U P A 1
H17F H 0.282570 0.818857 -0.079358 0.062 Uiso 0.526(11) 1 calc R U P A 1
C16A C 0.4629(8) 0.8585(5) 0.0900(5) 0.0378(13) Uani 0.526(11) 1 d . U P A 1
H16D H 0.513413 0.905204 0.154187 0.057 Uiso 0.526(11) 1 calc R U P A 1
H16E H 0.464357 0.785734 0.092138 0.057 Uiso 0.526(11) 1 calc R U P A 1
H16F H 0.511261 0.866394 0.033925 0.057 Uiso 0.526(11) 1 calc R U P A 1
C18B C 0.3204(17) 1.0081(10) 0.0942(7) 0.0394(16) Uani 0.474(11) 1 d . U P A 2
H18D H 0.233551 1.046042 0.106598 0.059 Uiso 0.474(11) 1 calc R U P A 2
H18E H 0.395667 1.033836 0.153431 0.059 Uiso 0.474(11) 1 calc R U P A 2
H18F H 0.355244 1.019585 0.034437 0.059 Uiso 0.474(11) 1 calc R U P A 2
C15B C 0.2831(17) 0.8886(15) 0.0751(18) 0.0371(14) Uani 0.474(11) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.0812
0 1 -2 0.0942
2 0 -1 0.2593
-2 0 1 0.2293
1 -2 2 0.1328
-1 2 -2 0.1328
0 8 0 0.0693
0 -8 0 0.0803
3 0 7 0.1161
-3 0 -7 0.1281
3 7 1 0.1266
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 S1 Al1 106.30(3) . . ?
C15A P1 S1 99.6(6) . . ?
C19 P1 S1 100.75(10) . . ?
C19 P1 C15A 112.3(5) . . ?
C15B P1 S1 99.8(6) . . ?
C15B P1 C19 107.9(6) . . ?
C1 Si1 C2 110.38(12) . . ?
C1 Si1 C3 113.34(14) . . ?
C1 Si1 C4 111.10(11) . . ?
C2 Si1 C3 105.67(14) . . ?
C2 Si1 C4 110.00(13) . . ?
C4 Si1 C3 106.13(15) . . ?
C1 Si2 C7 109.01(12) . . ?
C5 Si2 C1 112.58(12) . . ?
C5 Si2 C7 105.39(15) . . ?
C6 Si2 C1 111.35(13) . . ?
C6 Si2 C5 109.25(15) . . ?
C6 Si2 C7 109.04(14) . . ?
C9 Si3 C8 111.11(11) . . ?
C9 Si3 C10 105.34(13) . . ?
C9 Si3 C11 110.14(13) . . ?
C10 Si3 C8 111.86(11) . . ?
C11 Si3 C8 112.11(11) . . ?
C11 Si3 C10 105.96(13) . . ?
C12 Si4 C8 111.43(11) . . ?
C13 Si4 C8 110.96(11) . . ?
C13 Si4 C12 105.49(14) . . ?
C13 Si4 C14 107.87(14) . . ?
C14 Si4 C8 113.49(11) . . ?
C14 Si4 C12 107.20(13) . . ?
C1 Al1 S1 121.30(8) . . ?
C1 Al1 C8 127.61(10) . . ?
C8 Al1 S1 111.06(7) . . ?
Si1 C1 Si2 116.63(12) . . ?
Si1 C1 Al1 117.02(12) . . ?
Si1 C1 H1 104.5 . . ?
Si2 C1 Al1 108.00(11) . . ?
Si2 C1 H1 104.5 . . ?
Al1 C1 H1 104.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 Al1 108.56(10) . . ?
Si3 C8 H8 104.6 . . ?
Si4 C8 Si3 114.10(11) . . ?
Si4 C8 Al1 118.87(11) . . ?
Si4 C8 H8 104.6 . . ?
Al1 C8 H8 104.6 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18A C15A P1 111.5(9) . . ?
C18A C15A C16A 104.7(12) . . ?
C17A C15A P1 116.5(9) . . ?
C17A C15A C18A 111.9(14) . . ?
C17A C15A C16A 108.1(11) . . ?
C16A C15A P1 103.1(11) . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C15B C17B H17A 109.5 . . ?
C15B C17B H17B 109.5 . . ?
C15B C17B H17C 109.5 . . ?
C15A C18A H18A 109.5 . . ?
C15A C18A H18B 109.5 . . ?
C15A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20B C19 P1 119.2(4) . . ?
C21A C19 P1 102.4(6) . . ?
C22B C19 P1 105.5(11) . . ?
C22B C19 C20B 99.4(11) . . ?
C20A C19 P1 114.2(5) . . ?
C20A C19 C21A 109.8(5) . . ?
C22A C19 P1 104.6(10) . . ?
C22A C19 C21A 107.7(11) . . ?
C22A C19 C20A 117.0(11) . . ?
C21B C19 P1 116.9(7) . . ?
C21B C19 C20B 106.7(6) . . ?
C21B C19 C22B 107.1(12) . . ?
C19 C20B H20A 109.5 . . ?
C19 C20B H20B 109.5 . . ?
C19 C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C19 C21A H21A 109.5 . . ?
C19 C21A H21B 109.5 . . ?
C19 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19 C22B H22A 109.5 . . ?
C19 C22B H22B 109.5 . . ?
C19 C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C22A H22D 109.5 . . ?
C19 C22A H22E 109.5 . . ?
C19 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C19 C21B H21D 109.5 . . ?
C19 C21B H21E 109.5 . . ?
C19 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C15B C18B H18D 109.5 . . ?
C15B C18B H18E 109.5 . . ?
C15B C18B H18F 109.5 . . ?
C16B C15B P1 107.9(13) . . ?
C16B C15B C17B 109.4(14) . . ?
C16B C15B C18B 111.7(12) . . ?
C17B C15B P1 116.8(9) . . ?
C18B C15B P1 105.0(11) . . ?
C18B C15B C17B 106.0(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P1 2.1264(8) . ?
S1 Al1 2.2026(9) . ?
P1 C15A 1.942(17) . ?
P1 C19 1.889(3) . ?
P1 C15B 1.85(2) . ?
Si1 C1 1.871(2) . ?
Si1 C2 1.874(3) . ?
Si1 C3 1.881(3) . ?
Si1 C4 1.879(3) . ?
Si2 C1 1.872(2) . ?
Si2 C5 1.870(3) . ?
Si2 C6 1.866(3) . ?
Si2 C7 1.877(3) . ?
Si3 C8 1.879(2) . ?
Si3 C9 1.870(3) . ?
Si3 C10 1.873(3) . ?
Si3 C11 1.870(3) . ?
Si4 C8 1.878(2) . ?
Si4 C12 1.873(3) . ?
Si4 C13 1.872(3) . ?
Si4 C14 1.873(3) . ?
Al1 C1 1.949(2) . ?
Al1 C8 1.957(2) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15A C18A 1.51(2) . ?
C15A C17A 1.49(2) . ?
C15A C16A 1.578(16) . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C16B C15B 1.481(17) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17B C15B 1.60(2) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19 C20B 1.655(12) . ?
C19 C21A 1.611(14) . ?
C19 C22B 1.62(3) . ?
C19 C20A 1.484(8) . ?
C19 C22A 1.44(3) . ?
C19 C21B 1.500(16) . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C18B C15B 1.56(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 P1 C19 C20B -34.6(7) . . . . ?
S1 P1 C19 C21A -179.4(5) . . . . ?
S1 P1 C19 C22B 75.9(10) . . . . ?
S1 P1 C19 C20A -60.8(9) . . . . ?
S1 P1 C19 C22A 68.4(10) . . . . ?
S1 P1 C19 C21B -165.3(9) . . . . ?
S1 P1 C15B C16B -58.8(11) . . . . ?
S1 P1 C15B C17B 64.9(11) . . . . ?
S1 P1 C15B C18B -178.1(11) . . . . ?
C2 Si1 C1 Si2 156.96(13) . . . . ?
C2 Si1 C1 Al1 -72.96(16) . . . . ?
C3 Si1 C1 Si2 38.65(19) . . . . ?
C3 Si1 C1 Al1 168.73(15) . . . . ?
C4 Si1 C1 Si2 -80.74(16) . . . . ?
C4 Si1 C1 Al1 49.34(17) . . . . ?
C5 Si2 C1 Si1 -73.95(18) . . . . ?
C5 Si2 C1 Al1 151.83(15) . . . . ?
C6 Si2 C1 Si1 49.14(17) . . . . ?
C6 Si2 C1 Al1 -85.07(15) . . . . ?
C7 Si2 C1 Si1 169.48(14) . . . . ?
C7 Si2 C1 Al1 35.27(16) . . . . ?
C9 Si3 C8 Si4 -46.81(15) . . . . ?
C9 Si3 C8 Al1 88.26(13) . . . . ?
C10 Si3 C8 Si4 -164.23(13) . . . . ?
C10 Si3 C8 Al1 -29.15(15) . . . . ?
C11 Si3 C8 Si4 76.91(15) . . . . ?
C11 Si3 C8 Al1 -148.02(12) . . . . ?
C12 Si4 C8 Si3 -162.59(13) . . . . ?
C12 Si4 C8 Al1 67.27(16) . . . . ?
C13 Si4 C8 Si3 -45.36(17) . . . . ?
C13 Si4 C8 Al1 -175.50(14) . . . . ?
C14 Si4 C8 Si3 76.29(15) . . . . ?
C14 Si4 C8 Al1 -53.85(17) . . . . ?
C15A P1 C19 C21A -74.2(8) . . . . ?
C15A P1 C19 C20A 44.4(11) . . . . ?
C15A P1 C19 C22A 173.5(12) . . . . ?
C19 P1 C15B C16B -163.5(9) . . . . ?
C19 P1 C15B C17B -39.9(13) . . . . ?
C19 P1 C15B C18B 77.2(12) . . . . ?
C15B P1 C19 C20B 69.4(9) . . . . ?
C15B P1 C19 C22B 179.9(12) . . . . ?
C15B P1 C19 C21B -61.3(11) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0004 -1.0015 2.0004 0.0673 -0.0938 0.1990
-0.0004 1.0015 -2.0004 -0.0673 0.0938 -0.1990
1.9997 0.0019 -1.0025 -0.0414 0.3206 0.0920
-1.9997 -0.0019 1.0025 0.0414 -0.3206 -0.0920
1.0003 -2.0007 1.9990 0.1529 0.0570 0.2953
-1.0003 2.0007 -1.9990 -0.1529 -0.0570 -0.2953
-0.2201 8.3029 -0.0263 -0.9827 -0.1826 -0.0295
0.2201 -8.3029 0.0263 0.9827 0.1826 0.0295
2.6349 0.0917 7.1112 -0.2852 -0.0538 0.9570
-2.6349 -0.0917 -7.1112 0.2852 0.0538 -0.9570
3.0002 6.9986 0.9993 -0.9623 0.2095 0.3812
