# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlSP
_database_code_depnum_ccdc_archive 'CCDC 2503479'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was buth25

_audit_creation_date             2023-08-22
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.08.08 svn.r17d2718d for OlexSys, GUI svn.r6815)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H56 Al P S Si4'
_chemical_formula_sum            'C22 H56 Al P S Si4'
_chemical_formula_weight         523.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H56 Al P Si4 S'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3597(2)
_cell_length_b                   13.3329(3)
_cell_length_c                   13.8931(2)
_cell_angle_alpha                106.425(2)
_cell_angle_beta                 97.765(2)
_cell_angle_gamma                91.828(2)
_cell_volume                     1643.26(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23733
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3590
_cell_measurement_theta_min      3.3080
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.312
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             576
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

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6400
_reflns_number_total             6836
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.137
_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
_refine_special_details          
'Disorder of both tert-Bu groups bonded to P1 over two sites in ratio 56:44 and 53:47.'
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlSPxO
_database_code_depnum_ccdc_archive 'CCDC 2503490'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was 0.75_2dom_1_twin1_hklf4

_audit_creation_date             2025-09-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7317)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H56 Al O1.198 P S0.985 Si4'
_chemical_formula_sum            'C22 H56 Al O1.20 P S0.99 Si4'
_chemical_formula_weight         541.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H56 Al S P O Si4'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.7077(4)
_cell_length_b                   16.4890(3)
_cell_length_c                   24.1502(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.764(2)
_cell_angle_gamma                90
_cell_volume                     6638.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21229
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.8260
_cell_measurement_theta_min      3.5820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2379
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.0384
1 1 1 0.0311
-2 1 0 0.0814
1 -1 0 0.0829
-2 1 -1 0.0779
2 -2 1 0.0816
1 -2 1 0.0856
-2 1 -2 0.0720
-1 -1 0 0.0389
0 0 -1 0.0177
-1 0 2 0.0437
-4 -3 14 0.0366
3 -4 -14 0.0383
2 0 15 0.0257
-1 1 16 0.0270

_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.046
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
-1.0002 -1.0006 -0.8077 0.0365 -0.0312 0.1352
1.0002 1.0006 0.8077 -0.0365 0.0312 -0.1352
-2.0019 1.0006 0.3836 -0.1341 0.1063 0.1169
1.0013 -1.0007 -0.1920 0.1088 -0.0624 -0.0396
-2.0023 1.0008 -0.6153 -0.1557 0.0497 0.1370
2.0030 -2.0015 0.6149 0.2392 -0.0682 -0.0992
1.0025 -2.0016 0.8065 0.2139 -0.0243 -0.0218
-2.0027 1.0010 -1.6142 -0.1774 -0.0069 0.1570
-0.9998 -1.0008 0.1912 0.0582 0.0254 0.1152
-0.0004 0.0002 -0.9989 -0.0216 -0.0566 0.0200
-0.9998 -0.0004 2.1895 0.0180 0.1571 0.0373
-4.2409 -2.9014 14.1666 0.4237 0.8897 0.1700
3.0051 -3.5976 -14.3739 0.0775 -0.9806 0.1802
1.6654 -0.0715 15.3017 0.3861 0.8113 -0.4391
-1.1883 0.9238 15.6083 0.2257 0.9412 -0.2513

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -16.00   1.00    5.00    --  -41.83 -57.00-180.00   86
  2  ω    -68.00  24.00   1.00    5.00    --  -41.83  57.00-120.00   92
  3  ω    -86.00  -6.00   1.00    5.00    --  -41.83 125.00  60.00   80
  4  ω   -101.00 -21.00   1.00    5.00    --  -41.83 -38.00-120.00   80
  5  ω   -110.00 -15.00   1.00    5.00    --  -41.83 -57.00 -30.00   95
  6  ω   -104.00 -27.00   1.00    5.00    --  -41.83 -38.00  90.00   77
  7  ω    -68.00  24.00   1.00    5.00    --  -41.83  57.00  60.00   92
  8  ω    -85.00  -6.00   1.00    5.00    --  -41.83 125.00-120.00   79
  9  ω    -95.00 -46.00   1.00    5.00    --  -41.83 -57.00  60.00   49
 10  ω    -45.00 -16.00   1.00    5.00    --  -41.83 -57.00  60.00   29
 11  ω     10.00  38.00   1.00    5.00    --   41.83  78.00  19.83   28
 12  ω      9.00  42.00   1.00    5.00    --   41.83  81.00 -83.02   33
 13  ω     11.00  41.00   1.00    5.00    --   41.83  82.00-159.46   30
 14  ω     14.00  41.00   1.00    5.00    --   41.83  82.00  65.45   27
 15  ω      9.00  42.00   1.00    5.00    --   41.83  82.00 124.17   33
 16  ω     83.00 110.00   1.00   20.00    --  111.00  61.00  30.00   27
 17  ω     83.00 110.00   1.00   20.00    --  111.00  61.00 -60.00   27
 18  ω    126.00 175.00   1.00   20.00    --  111.00  61.00-150.00   49
 19  ω     83.00 109.00   1.00   20.00    --  111.00  61.00-150.00   26
 20  ω    120.00 176.00   1.00   20.00    --  111.00  61.00-120.00   56
 21  ω    125.00 178.00   1.00   20.00    --  111.00  61.00 -30.00   53
 22  ω     46.00 104.00   1.00   20.00    --  111.00 -94.00-180.00   58
 23  ω     87.00 141.00   1.00   20.00    --  111.00  45.00 120.00   54
 24  ω     41.00  79.00   1.00   20.00    --  111.00 -45.00  30.00   38
 25  ω     83.00 115.00   1.00   20.00    --  111.00  61.00-180.00   32
 26  ω    123.00 178.00   1.00   20.00    --  111.00  61.00-180.00   55
 27  ω     83.00 109.00   1.00   20.00    --  111.00  61.00-120.00   26
 28  ω    123.00 177.00   1.00   20.00    --  111.00  61.00 -60.00   54
 29  ω     69.00 127.00   1.00   20.00    --  111.00 -45.00-150.00   58
 30  ω     83.00 109.00   1.00   20.00    --  111.00  61.00 150.00   26
 31  ω    146.00 175.00   1.00   20.00    --  111.00  61.00   0.00   29
 32  ω     83.00 109.00   1.00   20.00    --  111.00  61.00 -30.00   26
 33  ω     83.00 109.00   1.00   20.00    --  111.00  61.00   0.00   26
 34  ω     87.00 116.00   1.00   20.00    --  111.00  45.00 -90.00   29
 35  ω    132.00 158.00   1.00   20.00    --  111.00  45.00-150.00   26
 36  ω    153.00 178.00   1.00   20.00    --  111.00  61.00 -90.00   25
 37  ω     88.00 130.00   1.00   20.00    --  111.00  45.00-150.00   42
 38  ω     87.00 136.00   1.00   20.00    --  111.00  45.00 -60.00   49
 39  ω    131.00 168.00   1.00   20.00    --  111.00  45.00  30.00   37
 40  ω     87.00 118.00   1.00   20.00    --  111.00  45.00  30.00   31
 41  ω    136.00 170.00   1.00   20.00    --  111.00  45.00 -90.00   34
 42  ω     87.00 160.00   1.00   20.00    --  111.00  45.00  60.00   73
 43  ω     64.00 107.00   1.00   20.00    --  111.00 -94.00-150.00   43
 44  ω     87.00 125.00   1.00   20.00    --  111.00  45.00-120.00   38
 45  ω     87.00 160.00   1.00   20.00    --  111.00  45.00   0.00   73
 46  ω     87.00 149.00   1.00   20.00    --  111.00  45.00  90.00   62
 47  ω    132.00 178.00   1.00   20.00    --  111.00  61.00 120.00   46
 48  ω     87.00 117.00   1.00   20.00    --  111.00  45.00 -30.00   30
 49  ω     83.00 110.00   1.00   20.00    --  111.00  61.00 -90.00   27
 50  ω     84.00 131.00   1.00   20.00    --  111.00 -45.00  30.00   47
 51  ω     87.00 118.00   1.00   20.00    --  111.00  45.00-180.00   31
 52  ω     87.00 139.00   1.00   20.00    --  111.00  45.00 150.00   52
 53  ω     46.00 107.00   1.00   20.00    --  111.00 -94.00 -90.00   61
 54  ω    137.00 178.00   1.00   20.00    --  111.00  61.00  90.00   41
 55  ω     84.00 109.00   1.00   20.00    --  111.00  61.00  90.00   25
 56  ω     83.00 109.00   1.00   20.00    --  111.00  61.00 120.00   26
 57  ω     41.00  68.00   1.00   20.00    --  111.00 -94.00 120.00   27
 58  ω     80.00 107.00   1.00   20.00    --  111.00 -94.00 120.00   27
 59  ω     64.00 129.00   1.00   20.00    --  111.00 -45.00 120.00   65
 60  ω     37.00 142.00   1.00   20.00    --  111.00 -77.00  30.00  105
 61  ω     40.00 107.00   1.00   20.00    --  111.00-100.00  16.00   67
 62  ω     35.00 104.00   1.00   20.00    --  111.00 -94.00 -30.00   69
 63  ω    127.00 178.00   1.00   20.00    --  111.00  61.00 150.00   51
 64  ω    136.00 177.00   1.00   20.00    --  111.00  61.00  30.00   41
 65  ω     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       'ω 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_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name butH63.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7417
_reflns_number_total             8751
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.073
_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)+(0.0714P)²+12.2585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          
;
Twinned crystal; BASF [0.4008(14)], Component 2 rotated by -179.9826 deg. 
around [1.00 -0.00 -0.10] (reciprocal) or [1.00 0.00 -0.00] (direct). Only the higher occupied domain was used to refine the structure. Mixed crystal: Al and P are linked by a) O (O1) and S (S1) (ratio 93:7) on the one site, and b) O (O2), S (S2), and OS (O3/S3) (ratio 9:73:18) on the other site.
Rotational disorder of all trimthylsilyl and tert-butyl groups over two sites: C2-4, ratio 73 (labelled "A"):27 (labelled "B"); C5-7, ratio 59 (labelled "A"):41 (labelled "B"); C9-14, ratio 52 (labelled "A"):48 (labelled "B"); C16-18 and C20-22, ratio 59 (labelled "A"):41 (labelled "B").
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.6003(6) 0.5144(6) 0.5619(4) 0.024(4) Uani 0.071(4) 1 d . . P A 2
S2 S 0.69217(15) 0.38344(13) 0.67470(11) 0.0426(7) Uani 0.730(12) 1 d . . P A 1
S3 S 0.6647(11) 0.3708(7) 0.6912(6) 0.063(3) Uani 0.184(10) 1 d . . P A 2
P1 P 0.60862(6) 0.40349(6) 0.61160(4) 0.0445(2) Uani 1 1 d D U . . .
Si1 Si 0.65807(8) 0.70034(7) 0.67269(6) 0.0583(3) Uani 1 1 d D U . . .
Si2 Si 0.74592(7) 0.59556(7) 0.76845(5) 0.0516(3) Uani 1 1 d D U . . .
Si3 Si 0.91010(7) 0.47732(7) 0.62305(5) 0.0497(3) Uani 1 1 d D U . . .
Si4 Si 0.81161(8) 0.57783(7) 0.53177(4) 0.0499(3) Uani 1 1 d D U . . .
Al1 Al 0.71889(6) 0.51971(6) 0.64246(4) 0.0357(2) Uani 1 1 d . U . . .
O1 O 0.63233(17) 0.48979(17) 0.59516(13) 0.0459(8) Uani 0.929(4) 1 d . . P A 1
O2 O 0.6758(15) 0.4261(19) 0.6474(13) 0.037(8) Uani 0.086(6) 1 d . U P A 3
O3 O 0.7460(11) 0.4228(10) 0.6820(7) 0.059(6) Uani 0.184(10) 1 d . . P A 2
C1 C 0.6864(2) 0.5973(2) 0.70005(15) 0.0388(7) Uani 1 1 d D . . . .
H1 H 0.633517 0.574855 0.709821 0.047 Uiso 1 1 calc R U . . .
C2A C 0.5729(4) 0.6947(4) 0.6192(3) 0.0599(9) Uani 0.734(11) 1 d D U P B 1
H2AA H 0.559425 0.749353 0.605698 0.090 Uiso 0.734(11) 1 calc R U P B 1
H2AB H 0.588122 0.660918 0.588217 0.090 Uiso 0.734(11) 1 calc R U P B 1
H2AC H 0.526185 0.670766 0.635581 0.090 Uiso 0.734(11) 1 calc R U P B 1
C2B C 0.5796(12) 0.6746(12) 0.6112(8) 0.0583(10) Uani 0.266(11) 1 d D U P B 2
H2BA H 0.538998 0.637648 0.624324 0.087 Uiso 0.266(11) 1 calc R U P B 2
H2BB H 0.553717 0.724667 0.597462 0.087 Uiso 0.266(11) 1 calc R U P B 2
H2BC H 0.606970 0.648677 0.581231 0.087 Uiso 0.266(11) 1 calc R U P B 2
C3A C 0.6239(5) 0.7751(4) 0.7246(3) 0.0636(9) Uani 0.734(11) 1 d D U P B 1
H3AA H 0.665846 0.781732 0.754615 0.095 Uiso 0.734(11) 1 calc R U P B 1
H3AB H 0.613256 0.827470 0.706424 0.095 Uiso 0.734(11) 1 calc R U P B 1
H3AC H 0.574756 0.755208 0.740038 0.095 Uiso 0.734(11) 1 calc R U P B 1
C3B C 0.5907(12) 0.7426(12) 0.7256(7) 0.0627(10) Uani 0.266(11) 1 d D U P B 2
H3BA H 0.548160 0.703405 0.731939 0.094 Uiso 0.266(11) 1 calc R U P B 2
H3BB H 0.622339 0.752717 0.760514 0.094 Uiso 0.266(11) 1 calc R U P B 2
H3BC H 0.566705 0.793496 0.711717 0.094 Uiso 0.266(11) 1 calc R U P B 2
C4A C 0.7462(4) 0.7528(4) 0.6413(4) 0.0594(9) Uani 0.734(11) 1 d D U P B 1
H4AA H 0.791432 0.756075 0.669169 0.089 Uiso 0.734(11) 1 calc R U P B 1
H4AB H 0.762140 0.721632 0.609278 0.089 Uiso 0.734(11) 1 calc R U P B 1
H4AC H 0.730250 0.807571 0.629362 0.089 Uiso 0.734(11) 1 calc R U P B 1
C4B C 0.7374(10) 0.7667(10) 0.6581(10) 0.0594(10) Uani 0.266(11) 1 d D U P B 2
H4BA H 0.715107 0.818336 0.644161 0.089 Uiso 0.266(11) 1 calc R U P B 2
H4BB H 0.771331 0.776331 0.692126 0.089 Uiso 0.266(11) 1 calc R U P B 2
H4BC H 0.769505 0.742154 0.630035 0.089 Uiso 0.266(11) 1 calc R U P B 2
C5A C 0.6830(5) 0.6451(6) 0.8230(3) 0.0554(9) Uani 0.594(5) 1 d D U P C 1
H5AA H 0.668553 0.700377 0.811309 0.083 Uiso 0.594(5) 1 calc R U P C 1
H5AB H 0.634079 0.613291 0.826752 0.083 Uiso 0.594(5) 1 calc R U P C 1
H5AC H 0.714225 0.646831 0.858775 0.083 Uiso 0.594(5) 1 calc R U P C 1
C5B C 0.7119(7) 0.6465(8) 0.8295(4) 0.0543(10) Uani 0.406(5) 1 d D U P C 2
H5BA H 0.751379 0.638341 0.860844 0.081 Uiso 0.406(5) 1 calc R U P C 2
H5BB H 0.705938 0.704599 0.821895 0.081 Uiso 0.406(5) 1 calc R U P C 2
H5BC H 0.660164 0.623841 0.838588 0.081 Uiso 0.406(5) 1 calc R U P C 2
C6A C 0.8404(5) 0.6569(5) 0.7680(3) 0.0540(9) Uani 0.594(5) 1 d D U P C 1
H6AA H 0.828065 0.710353 0.751768 0.081 Uiso 0.594(5) 1 calc R U P C 1
H6AB H 0.863423 0.663555 0.806046 0.081 Uiso 0.594(5) 1 calc R U P C 1
H6AC H 0.878927 0.628947 0.745773 0.081 Uiso 0.594(5) 1 calc R U P C 1
C6B C 0.8526(6) 0.6317(7) 0.7576(5) 0.0540(10) Uani 0.406(5) 1 d D U P C 2
H6BA H 0.872184 0.604935 0.724876 0.081 Uiso 0.406(5) 1 calc R U P C 2
H6BB H 0.852525 0.690540 0.752103 0.081 Uiso 0.406(5) 1 calc R U P C 2
H6BC H 0.887829 0.617986 0.790356 0.081 Uiso 0.406(5) 1 calc R U P C 2
C7A C 0.7657(7) 0.4943(5) 0.7985(4) 0.0522(9) Uani 0.594(5) 1 d D U P C 1
H7AA H 0.797032 0.499784 0.834087 0.078 Uiso 0.594(5) 1 calc R U P C 1
H7AB H 0.714665 0.467368 0.804497 0.078 Uiso 0.594(5) 1 calc R U P C 1
H7AC H 0.795866 0.461844 0.773046 0.078 Uiso 0.594(5) 1 calc R U P C 1
C7B C 0.7570(10) 0.4849(7) 0.7915(6) 0.0527(10) Uani 0.406(5) 1 d D U P C 2
H7BA H 0.775323 0.452218 0.760913 0.079 Uiso 0.406(5) 1 calc R U P C 2
H7BB H 0.796204 0.481276 0.823423 0.079 Uiso 0.406(5) 1 calc R U P C 2
H7BC H 0.705019 0.464441 0.802061 0.079 Uiso 0.406(5) 1 calc R U P C 2
C8 C 0.8190(2) 0.5406(2) 0.60529(14) 0.0378(7) Uani 1 1 d D . . . .
H8 H 0.836192 0.592000 0.624550 0.045 Uiso 1 1 calc R U . . .
C9A C 0.9322(5) 0.4680(5) 0.7024(3) 0.0538(9) Uani 0.518(3) 1 d D U P D 1
H9AA H 0.883838 0.449448 0.719514 0.081 Uiso 0.518(3) 1 calc R U P D 1
H9AB H 0.975575 0.428786 0.710205 0.081 Uiso 0.518(3) 1 calc R U P D 1
H9AC H 0.948369 0.520969 0.717747 0.081 Uiso 0.518(3) 1 calc R U P D 1
C9B C 0.9050(5) 0.4147(5) 0.6821(4) 0.0526(9) Uani 0.482(3) 1 d D U P D 2
H9BA H 0.955097 0.384098 0.688021 0.079 Uiso 0.482(3) 1 calc R U P D 2
H9BB H 0.897042 0.448389 0.714678 0.079 Uiso 0.482(3) 1 calc R U P D 2
H9BC H 0.859988 0.376863 0.676226 0.079 Uiso 0.482(3) 1 calc R U P D 2
C10A C 1.0062(4) 0.5117(5) 0.6011(4) 0.0529(9) Uani 0.518(3) 1 d D U P D 1
H10A H 1.047979 0.472681 0.613235 0.079 Uiso 0.518(3) 1 calc R U P D 1
H10B H 1.003586 0.516154 0.560515 0.079 Uiso 0.518(3) 1 calc R U P D 1
H10C H 1.018974 0.564830 0.617550 0.079 Uiso 0.518(3) 1 calc R U P D 1
C10B C 0.9963(5) 0.5509(5) 0.6349(4) 0.0535(9) Uani 0.482(3) 1 d D U P D 2
H10D H 0.999284 0.585729 0.602225 0.080 Uiso 0.482(3) 1 calc R U P D 2
H10E H 0.987673 0.584430 0.667471 0.080 Uiso 0.482(3) 1 calc R U P D 2
H10F H 1.046549 0.520633 0.641129 0.080 Uiso 0.482(3) 1 calc R U P D 2
C11A C 0.8990(5) 0.3664(5) 0.6023(4) 0.0554(9) Uani 0.518(3) 1 d D U P D 1
H11A H 0.847522 0.345754 0.613588 0.083 Uiso 0.518(3) 1 calc R U P D 1
H11B H 0.900868 0.361450 0.561973 0.083 Uiso 0.518(3) 1 calc R U P D 1
H11C H 0.942830 0.334914 0.620657 0.083 Uiso 0.518(3) 1 calc R U P D 1
C11B C 0.9383(5) 0.4153(5) 0.5612(4) 0.0535(9) Uani 0.482(3) 1 d D U P D 2
H11D H 0.940905 0.450785 0.528846 0.080 Uiso 0.482(3) 1 calc R U P D 2
H11E H 0.990739 0.389932 0.569598 0.080 Uiso 0.482(3) 1 calc R U P D 2
H11F H 0.897832 0.373142 0.553284 0.080 Uiso 0.482(3) 1 calc R U P D 2
C12A C 0.8894(6) 0.6619(5) 0.5278(4) 0.0504(9) Uani 0.518(3) 1 d D U P D 1
H12A H 0.942049 0.641536 0.541820 0.076 Uiso 0.518(3) 1 calc R U P D 1
H12B H 0.892032 0.679295 0.489207 0.076 Uiso 0.518(3) 1 calc R U P D 1
H12C H 0.874197 0.707996 0.550490 0.076 Uiso 0.518(3) 1 calc R U P D 1
C12B C 0.8933(6) 0.6409(6) 0.5112(4) 0.0513(10) Uani 0.482(3) 1 d D U P D 2
H12D H 0.883303 0.656791 0.472216 0.077 Uiso 0.482(3) 1 calc R U P D 2
H12E H 0.897112 0.689524 0.534493 0.077 Uiso 0.482(3) 1 calc R U P D 2
H12F H 0.943691 0.610438 0.515598 0.077 Uiso 0.482(3) 1 calc R U P D 2
C13A C 0.8479(6) 0.4957(5) 0.4830(3) 0.0543(9) Uani 0.518(3) 1 d D U P D 1
H13A H 0.901124 0.476744 0.496795 0.081 Uiso 0.518(3) 1 calc R U P D 1
H13B H 0.810196 0.450140 0.481663 0.081 Uiso 0.518(3) 1 calc R U P D 1
H13C H 0.850943 0.518357 0.445691 0.081 Uiso 0.518(3) 1 calc R U P D 1
C13B C 0.7887(6) 0.5016(5) 0.4742(3) 0.0532(9) Uani 0.482(3) 1 d D U P D 2
H13D H 0.744594 0.466409 0.484019 0.080 Uiso 0.482(3) 1 calc R U P D 2
H13E H 0.773228 0.530422 0.439601 0.080 Uiso 0.482(3) 1 calc R U P D 2
H13F H 0.836469 0.468656 0.469057 0.080 Uiso 0.482(3) 1 calc R U P D 2
C14A C 0.7150(5) 0.6123(6) 0.5067(3) 0.0519(9) Uani 0.518(3) 1 d D U P D 1
H14A H 0.717012 0.630426 0.468214 0.078 Uiso 0.518(3) 1 calc R U P D 1
H14B H 0.676296 0.567841 0.508498 0.078 Uiso 0.518(3) 1 calc R U P D 1
H14C H 0.698502 0.657506 0.529712 0.078 Uiso 0.518(3) 1 calc R U P D 1
C14B C 0.7153(5) 0.6469(6) 0.5191(4) 0.0532(9) Uani 0.482(3) 1 d D U P D 2
H14D H 0.667883 0.616905 0.529343 0.080 Uiso 0.482(3) 1 calc R U P D 2
H14E H 0.721573 0.696006 0.541813 0.080 Uiso 0.482(3) 1 calc R U P D 2
H14F H 0.708852 0.662005 0.479793 0.080 Uiso 0.482(3) 1 calc R U P D 2
C15 C 0.6260(3) 0.3334(3) 0.5541(2) 0.0691(10) Uani 1 1 d D U . . .
C16A C 0.7238(5) 0.3284(5) 0.5557(4) 0.0682(12) Uani 0.594(5) 1 d D U P C 1
H16A H 0.744681 0.308897 0.592213 0.102 Uiso 0.594(5) 1 calc R U P C 1
H16B H 0.739813 0.290968 0.526953 0.102 Uiso 0.594(5) 1 calc R U P C 1
H16C H 0.745696 0.382430 0.549015 0.102 Uiso 0.594(5) 1 calc R U P C 1
C16B C 0.6886(8) 0.3664(7) 0.5216(5) 0.0695(11) Uani 0.406(5) 1 d D U P C 2
H16D H 0.677273 0.423539 0.513257 0.104 Uiso 0.406(5) 1 calc R U P C 2
H16E H 0.740565 0.361781 0.542666 0.104 Uiso 0.406(5) 1 calc R U P C 2
H16F H 0.690236 0.335919 0.486787 0.104 Uiso 0.406(5) 1 calc R U P C 2
C17A C 0.5973(6) 0.3620(5) 0.5006(3) 0.0712(11) Uani 0.594(5) 1 d D U P C 1
H17A H 0.615254 0.417954 0.495647 0.107 Uiso 0.594(5) 1 calc R U P C 1
H17B H 0.618353 0.327484 0.471892 0.107 Uiso 0.594(5) 1 calc R U P C 1
H17C H 0.538523 0.360169 0.497526 0.107 Uiso 0.594(5) 1 calc R U P C 1
C17B C 0.5479(8) 0.3396(7) 0.5079(5) 0.0701(13) Uani 0.406(5) 1 d D U P C 2
H17D H 0.499879 0.318912 0.524384 0.105 Uiso 0.406(5) 1 calc R U P C 2
H17E H 0.539415 0.396273 0.496916 0.105 Uiso 0.406(5) 1 calc R U P C 2
H17F H 0.558474 0.307095 0.475182 0.105 Uiso 0.406(5) 1 calc R U P C 2
C18A C 0.6028(7) 0.2454(6) 0.5688(5) 0.0714(13) Uani 0.594(5) 1 d D U P C 1
H18A H 0.625461 0.232065 0.606183 0.107 Uiso 0.594(5) 1 calc R U P C 1
H18B H 0.544294 0.240526 0.567594 0.107 Uiso 0.594(5) 1 calc R U P C 1
H18C H 0.624124 0.207842 0.541961 0.107 Uiso 0.594(5) 1 calc R U P C 1
C18B C 0.6307(10) 0.2452(9) 0.5721(7) 0.0705(13) Uani 0.406(5) 1 d D U P C 2
H18D H 0.584624 0.232180 0.593561 0.106 Uiso 0.406(5) 1 calc R U P C 2
H18E H 0.630116 0.210331 0.539214 0.106 Uiso 0.406(5) 1 calc R U P C 2
H18F H 0.680446 0.236193 0.595093 0.106 Uiso 0.406(5) 1 calc R U P C 2
C19 C 0.5065(3) 0.4018(4) 0.6348(2) 0.0707(10) Uani 1 1 d D U . . .
C20A C 0.4940(6) 0.3246(6) 0.6685(4) 0.0738(13) Uani 0.594(5) 1 d D U P C 1
H20A H 0.503967 0.276959 0.645630 0.111 Uiso 0.594(5) 1 calc R U P C 1
H20B H 0.531410 0.324409 0.701490 0.111 Uiso 0.594(5) 1 calc R U P C 1
H20C H 0.438823 0.323012 0.679820 0.111 Uiso 0.594(5) 1 calc R U P C 1
C20B C 0.4732(8) 0.3230(8) 0.6512(6) 0.0729(13) Uani 0.406(5) 1 d D U P C 2
H20D H 0.513063 0.294314 0.675551 0.109 Uiso 0.406(5) 1 calc R U P C 2
H20E H 0.424665 0.332140 0.670999 0.109 Uiso 0.406(5) 1 calc R U P C 2
H20F H 0.459951 0.290260 0.618010 0.109 Uiso 0.406(5) 1 calc R U P C 2
C21A C 0.4464(5) 0.4005(7) 0.5826(4) 0.0735(12) Uani 0.594(5) 1 d D U P C 1
H21A H 0.453975 0.350566 0.561507 0.110 Uiso 0.594(5) 1 calc R U P C 1
H21B H 0.391346 0.402474 0.594241 0.110 Uiso 0.594(5) 1 calc R U P C 1
H21C H 0.456085 0.447530 0.559136 0.110 Uiso 0.594(5) 1 calc R U P C 1
C21B C 0.4443(7) 0.4503(9) 0.5954(6) 0.0721(12) Uani 0.406(5) 1 d D U P C 2
H21D H 0.467913 0.502193 0.585249 0.108 Uiso 0.406(5) 1 calc R U P C 2
H21E H 0.430824 0.418518 0.561846 0.108 Uiso 0.406(5) 1 calc R U P C 2
H21F H 0.395538 0.460398 0.614834 0.108 Uiso 0.406(5) 1 calc R U P C 2
C22A C 0.4929(5) 0.4785(5) 0.6655(4) 0.0712(12) Uani 0.594(5) 1 d D U P C 1
H22A H 0.501944 0.525000 0.641403 0.107 Uiso 0.594(5) 1 calc R U P C 1
H22B H 0.437677 0.479777 0.676818 0.107 Uiso 0.594(5) 1 calc R U P C 1
H22C H 0.530264 0.481174 0.698488 0.107 Uiso 0.594(5) 1 calc R U P C 1
C22B C 0.5095(7) 0.4573(8) 0.6891(5) 0.0704(13) Uani 0.406(5) 1 d D U P C 2
H22D H 0.531198 0.510742 0.680550 0.106 Uiso 0.406(5) 1 calc R U P C 2
H22E H 0.455186 0.463578 0.701607 0.106 Uiso 0.406(5) 1 calc R U P C 2
H22F H 0.543892 0.431652 0.718520 0.106 Uiso 0.406(5) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.188(9) . ?
S1 Al1 2.686(9) . ?
S2 P1 2.025(2) . ?
S2 Al1 2.429(3) . ?
S3 P1 2.152(11) . ?
S3 O3 1.63(3) . ?
P1 Al1 2.7279(13) . ?
P1 O1 1.536(3) . ?
P1 O2 1.42(2) . ?
P1 C15 1.843(5) . ?
P1 C19 1.831(5) . ?
Si1 C1 1.872(4) . ?
Si1 C2A 1.860(7) . ?
Si1 C2B 1.961(14) . ?
Si1 C3A 1.875(6) . ?
Si1 C3B 1.890(13) . ?
Si1 C4A 1.907(7) . ?
Si1 C4B 1.771(14) . ?
Si2 C1 1.872(4) . ?
Si2 C5A 1.921(7) . ?
Si2 C5B 1.819(10) . ?
Si2 C6A 1.875(7) . ?
Si2 C6B 1.914(10) . ?
Si2 C7A 1.842(8) . ?
Si2 C7B 1.914(11) . ?
Si3 C8 1.871(4) . ?
Si3 C9A 1.934(8) . ?
Si3 C9B 1.766(8) . ?
Si3 C10A 1.815(8) . ?
Si3 C10B 1.890(8) . ?
Si3 C11A 1.902(8) . ?
Si3 C11B 1.894(8) . ?
Si4 C8 1.875(4) . ?
Si4 C12A 1.907(8) . ?
Si4 C12B 1.811(8) . ?
Si4 C13A 1.918(8) . ?
Si4 C13B 1.895(8) . ?
Si4 C14A 1.779(8) . ?
Si4 C14B 1.978(9) . ?
Al1 O1 1.850(3) . ?
Al1 O2 1.71(3) . ?
Al1 O3 1.900(17) . ?
Al1 C1 1.991(4) . ?
Al1 C8 1.980(4) . ?
C1 H1 1.0000 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8 H8 1.0000 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15 C16A 1.635(10) . ?
C15 C16B 1.455(12) . ?
C15 C17A 1.430(9) . ?
C15 C17B 1.664(12) . ?
C15 C18A 1.549(11) . ?
C15 C18B 1.518(15) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 C20A 1.533(9) . ?
C19 C20B 1.478(12) . ?
C19 C21A 1.559(9) . ?
C19 C21B 1.578(12) . ?
C19 C22A 1.491(10) . ?
C19 C22B 1.598(12) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?

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 67.2(2) . . ?
P1 S2 Al1 74.92(8) . . ?
O3 S3 P1 93.7(10) . . ?
S1 P1 Al1 65.2(2) . . ?
S2 P1 Al1 59.29(7) . . ?
S3 P1 S1 135.1(4) . . ?
S3 P1 Al1 71.6(4) . . ?
O1 P1 S2 99.73(14) . . ?
O1 P1 Al1 40.44(12) . . ?
O1 P1 C15 109.3(2) . . ?
O1 P1 C19 110.7(2) . . ?
O2 P1 Al1 32.5(14) . . ?
O2 P1 C15 117.7(12) . . ?
O2 P1 C19 122.2(12) . . ?
C15 P1 S1 96.8(3) . . ?
C15 P1 S2 109.22(19) . . ?
C15 P1 S3 115.8(4) . . ?
C15 P1 Al1 120.60(17) . . ?
C19 P1 S1 98.8(3) . . ?
C19 P1 S2 112.2(2) . . ?
C19 P1 S3 94.8(6) . . ?
C19 P1 Al1 123.60(19) . . ?
C19 P1 C15 114.6(2) . . ?
C1 Si1 C2B 102.2(6) . . ?
C1 Si1 C3A 116.2(3) . . ?
C1 Si1 C3B 104.1(6) . . ?
C1 Si1 C4A 111.6(2) . . ?
C2A Si1 C1 111.3(3) . . ?
C2A Si1 C3A 104.2(3) . . ?
C2A Si1 C4A 108.8(4) . . ?
C3A Si1 C4A 104.2(3) . . ?
C3B Si1 C2B 101.1(8) . . ?
C4B Si1 C1 117.1(6) . . ?
C4B Si1 C2B 117.1(10) . . ?
C4B Si1 C3B 113.1(8) . . ?
C1 Si2 C5A 108.4(3) . . ?
C1 Si2 C6A 112.6(3) . . ?
C1 Si2 C6B 108.7(4) . . ?
C1 Si2 C7B 107.9(4) . . ?
C5B Si2 C1 122.1(4) . . ?
C5B Si2 C6B 108.1(5) . . ?
C5B Si2 C7B 103.5(6) . . ?
C6A Si2 C5A 105.9(3) . . ?
C7A Si2 C1 115.7(3) . . ?
C7A Si2 C5A 101.9(5) . . ?
C7A Si2 C6A 111.3(4) . . ?
C7B Si2 C6B 105.3(6) . . ?
C8 Si3 C9A 111.8(3) . . ?
C8 Si3 C10B 106.1(3) . . ?
C8 Si3 C11A 114.3(3) . . ?
C8 Si3 C11B 111.1(3) . . ?
C9B Si3 C8 115.4(3) . . ?
C9B Si3 C10B 109.3(4) . . ?
C9B Si3 C11B 110.4(4) . . ?
C10A Si3 C8 118.7(3) . . ?
C10A Si3 C9A 101.5(4) . . ?
C10A Si3 C11A 107.2(4) . . ?
C10B Si3 C11B 103.8(4) . . ?
C11A Si3 C9A 101.2(4) . . ?
C8 Si4 C12A 106.4(3) . . ?
C8 Si4 C13A 110.2(3) . . ?
C8 Si4 C13B 118.4(3) . . ?
C8 Si4 C14B 109.7(3) . . ?
C12A Si4 C13A 103.8(4) . . ?
C12B Si4 C8 116.4(3) . . ?
C12B Si4 C13B 107.4(4) . . ?
C12B Si4 C14B 104.3(4) . . ?
C13B Si4 C14B 98.3(4) . . ?
C14A Si4 C8 115.4(3) . . ?
C14A Si4 C12A 110.9(4) . . ?
C14A Si4 C13A 109.5(4) . . ?
S1 Al1 P1 47.7(2) . . ?
S2 Al1 P1 45.79(5) . . ?
O1 Al1 S2 78.38(11) . . ?
O1 Al1 P1 32.59(9) . . ?
O1 Al1 C1 111.38(15) . . ?
O1 Al1 C8 114.58(15) . . ?
O2 Al1 P1 26.5(11) . . ?
O2 Al1 C1 113.3(9) . . ?
O2 Al1 C8 124.1(9) . . ?
O3 Al1 S1 118.5(5) . . ?
O3 Al1 P1 71.4(5) . . ?
O3 Al1 C1 104.8(5) . . ?
O3 Al1 C8 101.2(6) . . ?
C1 Al1 S1 107.8(2) . . ?
C1 Al1 S2 107.83(13) . . ?
C1 Al1 P1 115.59(11) . . ?
C8 Al1 S1 106.4(2) . . ?
C8 Al1 S2 118.99(13) . . ?
C8 Al1 P1 125.02(11) . . ?
C8 Al1 C1 118.84(15) . . ?
P1 O1 Al1 106.96(18) . . ?
P1 O2 Al1 121(2) . . ?
S3 O3 Al1 109.7(10) . . ?
Si1 C1 Al1 114.24(19) . . ?
Si1 C1 H1 102.3 . . ?
Si2 C1 Si1 115.64(18) . . ?
Si2 C1 Al1 116.94(18) . . ?
Si2 C1 H1 102.3 . . ?
Al1 C1 H1 102.3 . . ?
Si1 C2A H2AA 109.5 . . ?
Si1 C2A H2AB 109.5 . . ?
Si1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1 C2B H2BA 109.5 . . ?
Si1 C2B H2BB 109.5 . . ?
Si1 C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1 C3A H3AA 109.5 . . ?
Si1 C3A H3AB 109.5 . . ?
Si1 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si1 C3B H3BA 109.5 . . ?
Si1 C3B H3BB 109.5 . . ?
Si1 C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si1 C4A H4AA 109.5 . . ?
Si1 C4A H4AB 109.5 . . ?
Si1 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si1 C4B H4BA 109.5 . . ?
Si1 C4B H4BB 109.5 . . ?
Si1 C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si2 C5A H5AA 109.5 . . ?
Si2 C5A H5AB 109.5 . . ?
Si2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2 C5B H5BA 109.5 . . ?
Si2 C5B H5BB 109.5 . . ?
Si2 C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si2 C6A H6AA 109.5 . . ?
Si2 C6A H6AB 109.5 . . ?
Si2 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si2 C6B H6BA 109.5 . . ?
Si2 C6B H6BB 109.5 . . ?
Si2 C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
Si2 C7A H7AA 109.5 . . ?
Si2 C7A H7AB 109.5 . . ?
Si2 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Si2 C7B H7BA 109.5 . . ?
Si2 C7B H7BB 109.5 . . ?
Si2 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
Si3 C8 Si4 113.68(19) . . ?
Si3 C8 Al1 119.85(18) . . ?
Si3 C8 H8 99.3 . . ?
Si4 C8 Al1 118.75(19) . . ?
Si4 C8 H8 99.3 . . ?
Al1 C8 H8 99.3 . . ?
Si3 C9A H9AA 109.5 . . ?
Si3 C9A H9AB 109.5 . . ?
Si3 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si3 C9B H9BA 109.5 . . ?
Si3 C9B H9BB 109.5 . . ?
Si3 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Si3 C10A H10A 109.5 . . ?
Si3 C10A H10B 109.5 . . ?
Si3 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si3 C10B H10D 109.5 . . ?
Si3 C10B H10E 109.5 . . ?
Si3 C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
Si3 C11A H11A 109.5 . . ?
Si3 C11A H11B 109.5 . . ?
Si3 C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si3 C11B H11D 109.5 . . ?
Si3 C11B H11E 109.5 . . ?
Si3 C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si4 C12A H12A 109.5 . . ?
Si4 C12A H12B 109.5 . . ?
Si4 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Si4 C12B H12D 109.5 . . ?
Si4 C12B H12E 109.5 . . ?
Si4 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
Si4 C13A H13A 109.5 . . ?
Si4 C13A H13B 109.5 . . ?
Si4 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si4 C13B H13D 109.5 . . ?
Si4 C13B H13E 109.5 . . ?
Si4 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si4 C14A H14A 109.5 . . ?
Si4 C14A H14B 109.5 . . ?
Si4 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
Si4 C14B H14D 109.5 . . ?
Si4 C14B H14E 109.5 . . ?
Si4 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16A C15 P1 102.7(4) . . ?
C16B C15 P1 109.1(5) . . ?
C16B C15 C17B 100.0(8) . . ?
C16B C15 C18B 119.1(10) . . ?
C17A C15 P1 114.5(5) . . ?
C17A C15 C16A 108.3(6) . . ?
C17A C15 C18A 116.2(6) . . ?
C17B C15 P1 108.2(6) . . ?
C18A C15 P1 111.2(6) . . ?
C18A C15 C16A 102.2(6) . . ?
C18B C15 P1 113.2(8) . . ?
C18B C15 C17B 105.9(7) . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15 C18A H18A 109.5 . . ?
C15 C18A H18B 109.5 . . ?
C15 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C15 C18B H18D 109.5 . . ?
C15 C18B H18E 109.5 . . ?
C15 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20A C19 P1 109.6(5) . . ?
C20A C19 C21A 108.4(6) . . ?
C20B C19 P1 118.0(7) . . ?
C20B C19 C21B 111.3(7) . . ?
C20B C19 C22B 106.0(8) . . ?
C21A C19 P1 108.5(5) . . ?
C21B C19 P1 113.5(6) . . ?
C21B C19 C22B 100.8(8) . . ?
C22A C19 P1 108.3(4) . . ?
C22A C19 C20A 114.2(7) . . ?
C22A C19 C21A 107.7(7) . . ?
C22B C19 P1 105.2(5) . . ?
C19 C20A H20A 109.5 . . ?
C19 C20A H20B 109.5 . . ?
C19 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19 C20B H20D 109.5 . . ?
C19 C20B H20E 109.5 . . ?
C19 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 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 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 . . ?
C19 C22A H22A 109.5 . . ?
C19 C22A H22B 109.5 . . ?
C19 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19 C22B H22D 109.5 . . ?
C19 C22B H22E 109.5 . . ?
C19 C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?

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 C15 C16B 48.1(7) . . . . ?
S1 P1 C15 C17B -59.8(6) . . . . ?
S1 P1 C15 C18B -176.8(7) . . . . ?
S1 P1 C19 C20B 156.4(7) . . . . ?
S1 P1 C19 C21B 23.6(7) . . . . ?
S1 P1 C19 C22B -85.8(7) . . . . ?
S2 P1 O1 Al1 -0.46(19) . . . . ?
S2 P1 C15 C16A -36.8(4) . . . . ?
S2 P1 C15 C17A -154.0(5) . . . . ?
S2 P1 C15 C18A 71.9(6) . . . . ?
S2 P1 C19 C20A -50.8(5) . . . . ?
S2 P1 C19 C21A -168.9(5) . . . . ?
S2 P1 C19 C22A 74.5(5) . . . . ?
S2 Al1 O1 P1 0.39(16) . . . . ?
S3 P1 C15 C16B -100.0(9) . . . . ?
S3 P1 C15 C17B 152.1(8) . . . . ?
S3 P1 C15 C18B 35.1(10) . . . . ?
S3 P1 C19 C20B -66.5(8) . . . . ?
S3 P1 C19 C21B 160.6(7) . . . . ?
S3 P1 C19 C22B 51.3(7) . . . . ?
P1 S3 O3 Al1 36.4(9) . . . . ?
Al1 P1 C15 C16A 28.2(5) . . . . ?
Al1 P1 C15 C16B -17.0(7) . . . . ?
Al1 P1 C15 C17A -88.9(5) . . . . ?
Al1 P1 C15 C17B -124.9(5) . . . . ?
Al1 P1 C15 C18A 136.9(5) . . . . ?
Al1 P1 C15 C18B 118.1(7) . . . . ?
Al1 P1 C19 C20A -117.8(5) . . . . ?
Al1 P1 C19 C20B -137.6(7) . . . . ?
Al1 P1 C19 C21A 124.1(5) . . . . ?
Al1 P1 C19 C21B 89.5(7) . . . . ?
Al1 P1 C19 C22A 7.5(6) . . . . ?
Al1 P1 C19 C22B -19.8(7) . . . . ?
O1 P1 C15 C16A 71.3(4) . . . . ?
O1 P1 C15 C17A -45.8(6) . . . . ?
O1 P1 C15 C18A -180.0(5) . . . . ?
O1 P1 C19 C20A -161.2(5) . . . . ?
O1 P1 C19 C21A 80.6(5) . . . . ?
O1 P1 C19 C22A -36.0(6) . . . . ?
C1 Al1 O1 P1 -104.40(19) . . . . ?
C1 Al1 O2 P1 100.9(19) . . . . ?
C2A Si1 C1 Si2 -160.7(3) . . . . ?
C2A Si1 C1 Al1 59.2(3) . . . . ?
C2B Si1 C1 Si2 -168.4(7) . . . . ?
C2B Si1 C1 Al1 51.5(7) . . . . ?
C3A Si1 C1 Si2 -41.7(4) . . . . ?
C3A Si1 C1 Al1 178.2(3) . . . . ?
C3B Si1 C1 Si2 -63.5(7) . . . . ?
C3B Si1 C1 Al1 156.4(7) . . . . ?
C4A Si1 C1 Si2 77.5(3) . . . . ?
C4A Si1 C1 Al1 -62.6(3) . . . . ?
C4B Si1 C1 Si2 62.3(9) . . . . ?
C4B Si1 C1 Al1 -77.9(9) . . . . ?
C5A Si2 C1 Si1 60.8(4) . . . . ?
C5A Si2 C1 Al1 -160.2(3) . . . . ?
C5B Si2 C1 Si1 54.1(5) . . . . ?
C5B Si2 C1 Al1 -166.9(5) . . . . ?
C6A Si2 C1 Si1 -56.0(4) . . . . ?
C6A Si2 C1 Al1 83.0(3) . . . . ?
C6B Si2 C1 Si1 -72.8(4) . . . . ?
C6B Si2 C1 Al1 66.2(4) . . . . ?
C7A Si2 C1 Si1 174.5(5) . . . . ?
C7A Si2 C1 Al1 -46.5(5) . . . . ?
C7B Si2 C1 Si1 173.6(6) . . . . ?
C7B Si2 C1 Al1 -47.4(6) . . . . ?
C8 Al1 O1 P1 117.13(18) . . . . ?
C8 Al1 O2 P1 -101.3(19) . . . . ?
C9A Si3 C8 Si4 162.7(3) . . . . ?
C9A Si3 C8 Al1 -48.3(4) . . . . ?
C9B Si3 C8 Si4 -160.4(4) . . . . ?
C9B Si3 C8 Al1 -11.4(4) . . . . ?
C10A Si3 C8 Si4 45.0(4) . . . . ?
C10A Si3 C8 Al1 -166.0(3) . . . . ?
C10B Si3 C8 Si4 78.5(3) . . . . ?
C10B Si3 C8 Al1 -132.5(3) . . . . ?
C11A Si3 C8 Si4 -83.2(4) . . . . ?
C11A Si3 C8 Al1 65.9(4) . . . . ?
C11B Si3 C8 Si4 -33.8(4) . . . . ?
C11B Si3 C8 Al1 115.3(4) . . . . ?
C12A Si4 C8 Si3 -73.9(4) . . . . ?
C12A Si4 C8 Al1 136.7(3) . . . . ?
C12B Si4 C8 Si3 -59.9(4) . . . . ?
C12B Si4 C8 Al1 150.7(4) . . . . ?
C13A Si4 C8 Si3 38.0(3) . . . . ?
C13A Si4 C8 Al1 -111.4(3) . . . . ?
C13B Si4 C8 Si3 70.4(4) . . . . ?
C13B Si4 C8 Al1 -79.0(4) . . . . ?
C14A Si4 C8 Si3 162.6(3) . . . . ?
C14A Si4 C8 Al1 13.2(4) . . . . ?
C14B Si4 C8 Si3 -178.0(3) . . . . ?
C14B Si4 C8 Al1 32.7(4) . . . . ?
C15 P1 O1 Al1 -114.9(2) . . . . ?
C15 P1 O2 Al1 104.2(18) . . . . ?
C15 P1 C19 C20A 74.6(6) . . . . ?
C15 P1 C19 C20B 54.7(8) . . . . ?
C15 P1 C19 C21A -43.6(6) . . . . ?
C15 P1 C19 C21B -78.1(7) . . . . ?
C15 P1 C19 C22A -160.2(5) . . . . ?
C15 P1 C19 C22B 172.5(6) . . . . ?
C19 P1 O1 Al1 117.9(2) . . . . ?
C19 P1 O2 Al1 -103.2(19) . . . . ?
C19 P1 C15 C16A -163.7(4) . . . . ?
C19 P1 C15 C16B 151.1(7) . . . . ?
C19 P1 C15 C17A 79.2(6) . . . . ?
C19 P1 C15 C17B 43.2(6) . . . . ?
C19 P1 C15 C18A -55.0(6) . . . . ?
C19 P1 C15 C18B -73.8(7) . . . . ?

_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
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5992(14) 17597 44661 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4008(14) 0 44661 nmt 1.0006 0.0006 -0.0003 -0.0004 -1.0005 0.0001 -0.1911
-0.0004 -0.9990

_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)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_GaOPxCS2
_database_code_depnum_ccdc_archive 'CCDC 2503484'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was buth21

_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H56 Ga O P S2 Si4'
_chemical_formula_sum            'C23 H56 Ga O P S2 Si4'
_chemical_formula_weight         625.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H56 Ga O P S2 Si4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.4227(5)
_cell_length_b                   11.8217(3)
_cell_length_c                   27.8550(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.925(2)
_cell_angle_gamma                90
_cell_volume                     6716.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20912
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.6030
_cell_measurement_theta_min      3.4450
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2688
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0348
-1 0 2 0.0348
0 -5 -1 0.0968
-5 5 -2 0.1152
-5 0 -4 0.1410
1 0 0 0.0999

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
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
1.0045 -0.0029 -1.9841 -0.0593 -0.0057 0.0075
-1.0045 0.0029 1.9841 0.0593 0.0057 -0.0075
-0.0285 -5.0021 -0.9830 -0.0014 0.1447 0.2641
-4.9744 5.0067 -2.0610 0.0046 0.0289 -0.3506
-5.0014 0.0038 -4.0412 -0.0193 0.1848 -0.0903
1.0015 -0.0014 0.0104 -0.0142 -0.0280 0.0151

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            52139
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.778
_diffrn_reflns_theta_min         2.927
_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 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -43.00   1.00   30.00    --  -22.30 154.00 160.92   53
  2  ω    -42.00   8.00   1.00   30.00    --  -22.30 -77.00   0.00   50
  3  ω     -3.00  91.00   1.00   30.00    --   22.30  57.00 150.00   94
  4  ω    -15.00  60.00   1.00   30.00    --   22.30 -99.00-180.00   75
  5  ω    -49.00  43.00   1.00   30.00    --   22.30 -38.00-150.00   92
  6  ω    -46.00  47.00   1.00   30.00    --   22.30 -57.00   0.00   93
;
_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      -0.0143982000
_diffrn_orient_matrix_UB_12      -0.0040850000
_diffrn_orient_matrix_UB_13      0.0225886000
_diffrn_orient_matrix_UB_21      -0.0279026000
_diffrn_orient_matrix_UB_22      -0.0265624000
_diffrn_orient_matrix_UB_23      -0.0112127000
_diffrn_orient_matrix_UB_31      0.0149135000
_diffrn_orient_matrix_UB_32      -0.0536308000
_diffrn_orient_matrix_UB_33      0.0038480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12092
_reflns_number_total             13480
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         13480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+3.7444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8)
2.b 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), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ga1 Ga 0.63503(2) 0.64084(2) 0.62732(2) 0.00873(3) Uani 1 1 d . . . . .
S1 S 0.63932(2) 0.67124(2) 0.71272(2) 0.01471(5) Uani 1 1 d . . . . .
S2 S 0.74346(2) 0.77414(2) 0.77701(2) 0.02092(6) Uani 1 1 d . . . . .
P1 P 0.76293(2) 0.75215(2) 0.67101(2) 0.01094(5) Uani 1 1 d . . . . .
Si1 Si 0.59020(2) 0.81673(2) 0.54059(2) 0.01039(5) Uani 1 1 d . . . . .
Si2 Si 0.50358(2) 0.80658(2) 0.63229(2) 0.01450(6) Uani 1 1 d . . . . .
Si3 Si 0.56579(2) 0.39806(2) 0.63022(2) 0.01186(5) Uani 1 1 d . . . . .
Si4 Si 0.68630(2) 0.41793(2) 0.56428(2) 0.01239(5) Uani 1 1 d . . . . .
O1 O 0.72209(3) 0.71026(6) 0.62687(3) 0.01140(13) Uani 1 1 d . . . . .
C1 C 0.56511(5) 0.73465(8) 0.59447(4) 0.01108(17) Uani 1 1 d . . . . .
H1 H 0.537191 0.674521 0.578598 0.013 Uiso 1 1 calc R U . . .
C2 C 0.52348(6) 0.81499(10) 0.49190(4) 0.0195(2) Uani 1 1 d . . . . .
H2A H 0.511330 0.736561 0.484323 0.029 Uiso 1 1 calc R U . . .
H2B H 0.539052 0.851837 0.463106 0.029 Uiso 1 1 calc R U . . .
H2C H 0.485152 0.855650 0.502809 0.029 Uiso 1 1 calc R U . . .
C3 C 0.66191(5) 0.74992(9) 0.51292(4) 0.01578(19) Uani 1 1 d . . . . .
H3A H 0.700506 0.755469 0.535191 0.024 Uiso 1 1 calc R U . . .
H3B H 0.670626 0.789051 0.482897 0.024 Uiso 1 1 calc R U . . .
H3C H 0.652290 0.670117 0.506144 0.024 Uiso 1 1 calc R U . . .
C4 C 0.60974(6) 0.96882(9) 0.55322(4) 0.0169(2) Uani 1 1 d . . . . .
H4A H 0.572137 1.005218 0.567334 0.025 Uiso 1 1 calc R U . . .
H4B H 0.619265 1.007148 0.523171 0.025 Uiso 1 1 calc R U . . .
H4C H 0.648064 0.973741 0.575776 0.025 Uiso 1 1 calc R U . . .
C5 C 0.53719(6) 0.92482(10) 0.67083(5) 0.0219(2) Uani 1 1 d . . . . .
H5A H 0.570369 0.895065 0.694167 0.033 Uiso 1 1 calc R U . . .
H5B H 0.501593 0.959650 0.687939 0.033 Uiso 1 1 calc R U . . .
H5C H 0.557202 0.981661 0.650579 0.033 Uiso 1 1 calc R U . . .
C6 C 0.46387(6) 0.70744(11) 0.67429(5) 0.0256(3) Uani 1 1 d . . . . .
H6A H 0.445442 0.642844 0.656165 0.038 Uiso 1 1 calc R U . . .
H6B H 0.428756 0.747012 0.690139 0.038 Uiso 1 1 calc R U . . .
H6C H 0.496618 0.680505 0.698591 0.038 Uiso 1 1 calc R U . . .
C7 C 0.43440(6) 0.86602(11) 0.59294(5) 0.0245(2) Uani 1 1 d . . . . .
H7A H 0.450531 0.929437 0.574206 0.037 Uiso 1 1 calc R U . . .
H7B H 0.399507 0.892549 0.613037 0.037 Uiso 1 1 calc R U . . .
H7C H 0.417093 0.807055 0.571052 0.037 Uiso 1 1 calc R U . . .
C8 C 0.64387(5) 0.47373(8) 0.61785(4) 0.01043(16) Uani 1 1 d . . . . .
H8 H 0.674053 0.450596 0.645513 0.013 Uiso 1 1 calc R U . . .
C9 C 0.54345(6) 0.42230(10) 0.69360(4) 0.0200(2) Uani 1 1 d . . . . .
H9A H 0.580625 0.402006 0.715548 0.030 Uiso 1 1 calc R U . . .
H9B H 0.505520 0.375379 0.700541 0.030 Uiso 1 1 calc R U . . .
H9C H 0.532487 0.502223 0.697956 0.030 Uiso 1 1 calc R U . . .
C10 C 0.49523(5) 0.44437(9) 0.58891(4) 0.0168(2) Uani 1 1 d . . . . .
H10A H 0.477753 0.516114 0.600378 0.025 Uiso 1 1 calc R U . . .
H10B H 0.460754 0.386663 0.588447 0.025 Uiso 1 1 calc R U . . .
H10C H 0.510389 0.454483 0.556371 0.025 Uiso 1 1 calc R U . . .
C11 C 0.57330(6) 0.24070(9) 0.62496(5) 0.0207(2) Uani 1 1 d . . . . .
H11A H 0.578346 0.220215 0.591256 0.031 Uiso 1 1 calc R U . . .
H11B H 0.533779 0.204732 0.636415 0.031 Uiso 1 1 calc R U . . .
H11C H 0.611711 0.214805 0.644453 0.031 Uiso 1 1 calc R U . . .
C12 C 0.62934(6) 0.40785(11) 0.50966(4) 0.0237(2) Uani 1 1 d . . . . .
H12A H 0.595945 0.350200 0.514828 0.036 Uiso 1 1 calc R U . . .
H12B H 0.654216 0.386923 0.481832 0.036 Uiso 1 1 calc R U . . .
H12C H 0.608030 0.481155 0.503721 0.036 Uiso 1 1 calc R U . . .
C13 C 0.72208(7) 0.27369(10) 0.57683(5) 0.0258(3) Uani 1 1 d . . . . .
H13A H 0.747117 0.274649 0.607786 0.039 Uiso 1 1 calc R U . . .
H13B H 0.751151 0.253189 0.551289 0.039 Uiso 1 1 calc R U . . .
H13C H 0.686602 0.218074 0.577938 0.039 Uiso 1 1 calc R U . . .
C14 C 0.75880(5) 0.50387(9) 0.54761(4) 0.0169(2) Uani 1 1 d . . . . .
H14A H 0.749298 0.584412 0.551841 0.025 Uiso 1 1 calc R U . . .
H14B H 0.767914 0.489374 0.513961 0.025 Uiso 1 1 calc R U . . .
H14C H 0.797096 0.482784 0.568310 0.025 Uiso 1 1 calc R U . . .
C15 C 0.83658(5) 0.66127(8) 0.67872(4) 0.01408(18) Uani 1 1 d . . . . .
C16 C 0.81033(5) 0.53966(9) 0.68194(4) 0.0167(2) Uani 1 1 d . . . . .
H16A H 0.781861 0.533798 0.709107 0.025 Uiso 1 1 calc R U . . .
H16B H 0.847178 0.487052 0.686655 0.025 Uiso 1 1 calc R U . . .
H16C H 0.785221 0.520681 0.652104 0.025 Uiso 1 1 calc R U . . .
C17 C 0.87645(5) 0.67349(10) 0.63365(5) 0.0197(2) Uani 1 1 d . . . . .
H17A H 0.847211 0.665433 0.604844 0.030 Uiso 1 1 calc R U . . .
H17B H 0.910266 0.614663 0.633751 0.030 Uiso 1 1 calc R U . . .
H17C H 0.897285 0.748168 0.633616 0.030 Uiso 1 1 calc R U . . .
C18 C 0.88134(6) 0.68464(11) 0.72345(5) 0.0239(2) Uani 1 1 d . . . . .
H18A H 0.898076 0.762220 0.722153 0.036 Uiso 1 1 calc R U . . .
H18B H 0.918179 0.631419 0.724486 0.036 Uiso 1 1 calc R U . . .
H18C H 0.856406 0.675234 0.752325 0.036 Uiso 1 1 calc R U . . .
C19 C 0.77770(5) 0.90504(8) 0.66201(4) 0.01505(19) Uani 1 1 d . . . . .
C20 C 0.79315(6) 0.92457(9) 0.60924(4) 0.0191(2) Uani 1 1 d . . . . .
H20A H 0.835069 0.888669 0.602827 0.029 Uiso 1 1 calc R U . . .
H20B H 0.795968 1.005970 0.603026 0.029 Uiso 1 1 calc R U . . .
H20C H 0.758279 0.891511 0.588216 0.029 Uiso 1 1 calc R U . . .
C21 C 0.83251(6) 0.95481(10) 0.69512(5) 0.0242(2) Uani 1 1 d . . . . .
H21A H 0.825188 0.934129 0.728495 0.036 Uiso 1 1 calc R U . . .
H21B H 0.832547 1.037378 0.692005 0.036 Uiso 1 1 calc R U . . .
H21C H 0.874861 0.924768 0.686058 0.036 Uiso 1 1 calc R U . . .
C22 C 0.71266(6) 0.96410(9) 0.67195(4) 0.0193(2) Uani 1 1 d . . . . .
H22A H 0.676556 0.925996 0.653941 0.029 Uiso 1 1 calc R U . . .
H22B H 0.714650 1.043363 0.661819 0.029 Uiso 1 1 calc R U . . .
H22C H 0.705331 0.960577 0.706412 0.029 Uiso 1 1 calc R U . . .
C23 C 0.71383(5) 0.73261(8) 0.72370(4) 0.01340(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ga1 S1 2.4030(3) . ?
Ga1 O1 1.9590(7) . ?
Ga1 C1 1.9931(10) . ?
Ga1 C8 2.0025(9) . ?
S1 C23 1.6994(11) . ?
S2 C23 1.6495(11) . ?
P1 O1 1.5324(8) . ?
P1 C15 1.8519(11) . ?
P1 C19 1.8515(10) . ?
P1 C23 1.8339(11) . ?
Si1 C1 1.8802(10) . ?
Si1 C2 1.8728(12) . ?
Si1 C3 1.8649(11) . ?
Si1 C4 1.8712(11) . ?
Si2 C1 1.8834(10) . ?
Si2 C5 1.8716(12) . ?
Si2 C6 1.8701(12) . ?
Si2 C7 1.8797(13) . ?
Si3 C8 1.8756(10) . ?
Si3 C9 1.8680(12) . ?
Si3 C10 1.8790(11) . ?
Si3 C11 1.8730(11) . ?
Si4 C8 1.8827(10) . ?
Si4 C12 1.8712(13) . ?
Si4 C13 1.8807(12) . ?
Si4 C14 1.8735(11) . ?
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 . ?
C15 C16 1.5385(14) . ?
C15 C17 1.5378(16) . ?
C15 C18 1.5325(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.5366(16) . ?
C19 C21 1.5310(15) . ?
C19 C22 1.5382(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
O1 Ga1 S1 87.51(2) . . ?
O1 Ga1 C1 113.15(4) . . ?
O1 Ga1 C8 108.93(3) . . ?
C1 Ga1 S1 111.13(3) . . ?
C1 Ga1 C8 123.76(4) . . ?
C8 Ga1 S1 106.20(3) . . ?
C23 S1 Ga1 103.24(4) . . ?
O1 P1 C15 108.13(5) . . ?
O1 P1 C19 107.01(5) . . ?
O1 P1 C23 107.69(5) . . ?
C19 P1 C15 116.43(5) . . ?
C23 P1 C15 107.95(5) . . ?
C23 P1 C19 109.32(5) . . ?
C2 Si1 C1 110.76(5) . . ?
C3 Si1 C1 111.28(5) . . ?
C3 Si1 C2 104.71(5) . . ?
C3 Si1 C4 108.67(5) . . ?
C4 Si1 C1 114.20(5) . . ?
C4 Si1 C2 106.68(5) . . ?
C5 Si2 C1 114.99(5) . . ?
C5 Si2 C7 107.34(6) . . ?
C6 Si2 C1 112.96(5) . . ?
C6 Si2 C5 105.49(6) . . ?
C6 Si2 C7 105.19(6) . . ?
C7 Si2 C1 110.23(5) . . ?
C8 Si3 C10 112.41(5) . . ?
C9 Si3 C8 110.57(5) . . ?
C9 Si3 C10 108.50(5) . . ?
C9 Si3 C11 104.55(6) . . ?
C11 Si3 C8 112.68(5) . . ?
C11 Si3 C10 107.75(5) . . ?
C12 Si4 C8 111.99(5) . . ?
C12 Si4 C13 108.23(6) . . ?
C12 Si4 C14 107.42(6) . . ?
C13 Si4 C8 111.13(5) . . ?
C14 Si4 C8 114.07(5) . . ?
C14 Si4 C13 103.49(5) . . ?
P1 O1 Ga1 125.96(4) . . ?
Ga1 C1 H1 100.7 . . ?
Si1 C1 Ga1 115.83(5) . . ?
Si1 C1 Si2 115.48(5) . . ?
Si1 C1 H1 100.7 . . ?
Si2 C1 Ga1 118.50(5) . . ?
Si2 C1 H1 100.7 . . ?
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 . . ?
Ga1 C8 H8 103.0 . . ?
Si3 C8 Ga1 111.28(5) . . ?
Si3 C8 Si4 114.11(5) . . ?
Si3 C8 H8 103.0 . . ?
Si4 C8 Ga1 119.89(5) . . ?
Si4 C8 H8 103.0 . . ?
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 . . ?
C16 C15 P1 105.40(7) . . ?
C17 C15 P1 108.16(7) . . ?
C17 C15 C16 109.63(9) . . ?
C18 C15 P1 115.91(8) . . ?
C18 C15 C16 108.44(9) . . ?
C18 C15 C17 109.16(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 108.60(7) . . ?
C20 C19 C22 108.98(9) . . ?
C21 C19 P1 114.38(8) . . ?
C21 C19 C20 109.81(9) . . ?
C21 C19 C22 109.19(9) . . ?
C22 C19 P1 105.70(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 P1 115.54(6) . . ?
S2 C23 S1 124.96(7) . . ?
S2 C23 P1 119.50(6) . . ?

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
Ga1 S1 C23 S2 179.28(6) . . . . ?
Ga1 S1 C23 P1 -0.71(6) . . . . ?
O1 P1 C15 C16 -55.81(8) . . . . ?
O1 P1 C15 C17 61.38(8) . . . . ?
O1 P1 C15 C18 -175.71(8) . . . . ?
O1 P1 C19 C20 -41.15(8) . . . . ?
O1 P1 C19 C21 -164.18(9) . . . . ?
O1 P1 C19 C22 75.67(8) . . . . ?
O1 P1 C23 S1 2.12(7) . . . . ?
O1 P1 C23 S2 -177.87(6) . . . . ?
C2 Si1 C1 Ga1 140.52(6) . . . . ?
C2 Si1 C1 Si2 -74.60(7) . . . . ?
C3 Si1 C1 Ga1 24.48(7) . . . . ?
C3 Si1 C1 Si2 169.35(6) . . . . ?
C4 Si1 C1 Ga1 -99.02(6) . . . . ?
C4 Si1 C1 Si2 45.86(7) . . . . ?
C5 Si2 C1 Ga1 69.22(7) . . . . ?
C5 Si2 C1 Si1 -74.68(7) . . . . ?
C6 Si2 C1 Ga1 -51.95(8) . . . . ?
C6 Si2 C1 Si1 164.15(6) . . . . ?
C7 Si2 C1 Ga1 -169.30(6) . . . . ?
C7 Si2 C1 Si1 46.80(7) . . . . ?
C9 Si3 C8 Ga1 -60.36(7) . . . . ?
C9 Si3 C8 Si4 160.15(6) . . . . ?
C10 Si3 C8 Ga1 61.07(7) . . . . ?
C10 Si3 C8 Si4 -78.42(6) . . . . ?
C11 Si3 C8 Ga1 -176.95(6) . . . . ?
C11 Si3 C8 Si4 43.56(7) . . . . ?
C12 Si4 C8 Ga1 -84.77(7) . . . . ?
C12 Si4 C8 Si3 50.95(7) . . . . ?
C13 Si4 C8 Ga1 154.04(6) . . . . ?
C13 Si4 C8 Si3 -70.23(7) . . . . ?
C14 Si4 C8 Ga1 37.51(7) . . . . ?
C14 Si4 C8 Si3 173.24(5) . . . . ?
C15 P1 O1 Ga1 113.40(6) . . . . ?
C15 P1 C19 C20 79.88(8) . . . . ?
C15 P1 C19 C21 -43.15(11) . . . . ?
C15 P1 C19 C22 -163.30(7) . . . . ?
C15 P1 C23 S1 -114.41(6) . . . . ?
C15 P1 C23 S2 65.60(7) . . . . ?
C19 P1 O1 Ga1 -120.44(6) . . . . ?
C19 P1 C15 C16 -176.25(7) . . . . ?
C19 P1 C15 C17 -59.05(9) . . . . ?
C19 P1 C15 C18 63.85(10) . . . . ?
C19 P1 C23 S1 118.05(6) . . . . ?
C19 P1 C23 S2 -61.94(7) . . . . ?
C23 P1 O1 Ga1 -3.01(7) . . . . ?
C23 P1 C15 C16 60.43(8) . . . . ?
C23 P1 C15 C17 177.63(7) . . . . ?
C23 P1 C15 C18 -59.47(10) . . . . ?
C23 P1 C19 C20 -157.51(7) . . . . ?
C23 P1 C19 C21 79.46(10) . . . . ?
C23 P1 C19 C22 -40.69(9) . . . . ?

_olex2_date_sample_data_collection 2023-06-22
_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 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.898
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GaSP
_database_code_depnum_ccdc_archive 'CCDC 2503480'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was buth40_b

_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H56 Ga P S Si4'
_chemical_formula_sum            'C22 H56 Ga P S Si4'
_chemical_formula_weight         565.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H56 Ga P S Si4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4107(2)
_cell_length_b                   13.3305(4)
_cell_length_c                   13.9075(4)
_cell_angle_alpha                107.069(2)
_cell_angle_beta                 97.760(2)
_cell_angle_gamma                90.634(2)
_cell_volume                     1650.19(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35729
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      34.5390
_cell_measurement_theta_min      3.7500
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             612
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -2 0.1247
-1 0 1 0.1407
0 -1 1 0.1061
-1 1 -1 0.1368
0 1 -1 0.1276
-2 0 1 0.1482
-1 0 1 0.1348
0 0 0 0.0887
0 0 0 0.0427
0 0 -2 0.1000
1 0 -2 0.1027
0 0 1 0.1063
0 12 10 0.0775
1 1 0 0.1733
-1 -1 0 0.1234
0 -9 -13 0.0390
2 17 1 0.0787
-2 -17 -1 0.0426
3 -16 -4 0.0555

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
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
1.0005 0.9970 -2.0026 -0.0754 -0.0095 -0.0964
-1.0006 -0.3321 1.0015 0.0222 -0.0006 0.0833
0.0001 -0.6649 1.0011 0.0531 0.0101 0.0131
-1.0008 0.9978 -1.0007 -0.0840 -0.0208 0.0572
-0.0001 0.6649 -1.0011 -0.0531 -0.0101 -0.0131
-2.0011 0.3341 1.0016 -0.0193 0.0039 0.1550
-1.0005 0.0012 1.0011 0.0116 0.0146 0.0848
0.0001 0.3333 -0.0004 -0.0106 0.0152 0.0015
-0.0001 -0.3333 0.0004 0.0106 -0.0152 -0.0015
-0.0006 0.3298 -2.0009 -0.0744 -0.0658 -0.0305
1.0002 0.3304 -2.0018 -0.0541 -0.0399 -0.0993
0.0004 0.3351 0.9998 0.0213 0.0556 0.0175
-0.3404 12.4119 10.1713 -0.0765 0.9674 0.2414
1.0010 0.6672 -0.0017 -0.0009 0.0562 -0.0658
-1.0010 -0.6672 0.0017 0.0009 -0.0562 0.0658
-0.1263 -9.3695 -13.1651 -0.1254 -0.9617 -0.2437
1.8077 17.2755 1.0924 -0.4776 0.8781 -0.0299
-2.0298 -17.2630 -0.9498 0.4772 -0.8775 0.0475
2.8768 -16.2999 -3.9646 0.4500 -0.8284 -0.3336

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            120880
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.700
_diffrn_reflns_theta_min         3.522
_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 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  15.00   1.00    5.00    --  -27.29 101.00 -76.00   83
  2  ω    -15.00  68.00   1.00    5.00    --   27.45-101.00 179.00   83
  3  ω   -102.00  -3.00   1.00    5.00    --  -27.29 -38.00 150.00   99
  4  ω   -106.00 -25.00   1.00    5.00    --  -27.29 160.00 -60.31   81
  5  ω   -103.00 -20.00   1.00    5.00    --  -27.29 153.00-175.97   83
  6  ω   -102.00  -3.00   1.00    5.00    --  -27.29 -38.00 150.00   99
  7  ω    -68.00  15.00   1.00    5.00    --  -27.29 101.00 -76.00   83
  8  ω    -61.00 116.00   1.00    5.00    --   27.45   0.00-180.00  177
  9  ω     -1.00 101.00   1.00    5.00    --   27.45  57.00 -30.00  102
 10  ω     -1.00 101.00   1.00    5.00    --   27.45  57.00  90.00  102
 11  ω     -5.00  42.00   1.00    5.00    --   27.45  77.00  30.00   47
 12  ω     -5.00  42.00   1.00    5.00    --   27.45  77.00-180.00   47
 13  ω    -47.00  52.00   1.00    5.00    --   27.45 -38.00  60.00   99
 14  ω     -1.00 101.00   1.00    5.00    --   27.45  57.00-150.00  102
 15  ω   -105.00 -23.00   1.00    5.00    --  -27.29 157.00  43.37   82
 16  ω    -42.00   5.00   1.00    5.00    --  -27.29 -77.00-150.00   47
 17  ω    -47.00  52.00   1.00    5.00    --   27.45 -38.00-180.00   99
 18  ω     39.00 116.00   1.00    5.00    --   27.45 178.00  90.00   77
 19  ω    -15.00  67.00   1.00    5.00    --   27.45 -99.00 -60.00   82
 20  ω      3.00 102.00   1.00    5.00    --   27.45  38.00  30.00   99
 21  ω    -14.00  67.00   1.00    5.00    --   27.45  19.00 -30.00   81
 22  ω     -5.00  42.00   1.00    5.00    --   27.45  77.00 120.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0203230000
_diffrn_orient_matrix_UB_12      -0.0317914000
_diffrn_orient_matrix_UB_13      0.0319560000
_diffrn_orient_matrix_UB_21      0.0258674000
_diffrn_orient_matrix_UB_22      0.0455688000
_diffrn_orient_matrix_UB_23      0.0403712000
_diffrn_orient_matrix_UB_31      -0.0687082000
_diffrn_orient_matrix_UB_32      0.0044452000
_diffrn_orient_matrix_UB_33      0.0160045000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12455
_reflns_number_total             15842
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.127a 64-bit (release 16-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_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)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         15842
_refine_ls_number_restraints     636
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.133
_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)+(0.0250P)²+3.5715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1396
_refine_special_details          
'Disorder of all trimethylsilyl- and tert-butyl groups over two sites; ratio 66 (labelled "A"):34 (labelled "B").'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1B-C1 \\sim Si1A-C1
 with sigma of 0.02
 Si2A-C1 \\sim Si2B-C1
 with sigma of 0.02
 Si3B-C8 \\sim Si3A-C8
 with sigma of 0.02
 Si4A-C8 \\sim Si4B-C8
 with sigma of 0.02
 P1-C15A \\sim P1-C15B
 with sigma of 0.02
 P1-C19A \\sim P1-C19B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C15A \\sim C15B \\sim C16A \\sim C16B \\sim C17A \\sim C17B \\sim C18A \\sim
C18B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C19A \\sim C19B \\sim C20A \\sim C20B \\sim C21A \\sim C21B \\sim C22A \\sim
C22B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Si2A \\sim Si2B \\sim C5A \\sim C5B \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si4A \\sim Si4B \\sim C12A \\sim C12B \\sim C13A \\sim C13B \\sim C14A \\sim
C14B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Si3A \\sim Si3B \\sim C9A \\sim C9B \\sim C10A \\sim C10B \\sim C11A \\sim
C11B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
4. Rigid body (RIGU) restrains
 C15A, C15B, C16A, C16B, C17A, C17B, C18A, C18B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19A, C19B, C20A, C20B, C21A, C21B, C22A, C22B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si2A, Si2B, C5A, C5B, C6A, C6B, C7A, C7B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si4A, Si4B, C12A, C12B, C13A, C13B, C14A, C14B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si3A, Si3B, C9A, C9B, C10A, C10B, C11A, C11B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(Si1B)=Sof(Si2B)=Sof(Si3B)=Sof(Si4B)=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)=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(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17B)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 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)=1-FVAR(1)
 Sof(Si1A)=Sof(Si2A)=Sof(Si3A)=Sof(Si4A)=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)=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(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=
 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)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C1(H1A), C1(H1B), C8(H8A), C8(H8B)
6.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(H16D,H16E,H16F),
 C16B(H16A,H16B,H16C), C17A(H17D,H17E,H17F), C17B(H17A,H17B,H17C), C18A(H18D,
 H18E,H18F), C18B(H18A,H18B,H18C), C20A(H20A,H20B,H20C), C20B(H20D,H20E,H20F),
 C21A(H21A,H21B,H21C), C21B(H21D,H21E,H21F), C22A(H22A,H22B,H22C), C22B(H22D,
 H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ga1 Ga 0.70702(2) 0.33368(2) 0.70213(2) 0.01664(6) Uani 1 1 d . . . . .
S1 S 0.80470(7) 0.29025(4) 0.83915(5) 0.02539(11) Uani 1 1 d . . . . .
P1 P 0.76401(8) 0.12570(5) 0.80415(5) 0.02694(13) Uani 1 1 d D . . . .
Si1A Si 0.42338(10) 0.22395(8) 0.57319(8) 0.0205(2) Uani 0.6647(17) 1 d D . P A
1
Si1B Si 0.40110(18) 0.26375(14) 0.54207(14) 0.0177(4) Uani 0.3353(17) 1 d D . P
A 2
Si2A Si 0.70498(12) 0.21846(13) 0.46496(8) 0.0277(2) Uani 0.6647(17) 1 d D U P
A 1
Si2B Si 0.6946(2) 0.16975(19) 0.47448(15) 0.0190(4) Uani 0.3353(17) 1 d D U P A
2
Si3A Si 0.6263(4) 0.5692(3) 0.8201(2) 0.0232(5) Uani 0.6647(17) 1 d D U P A 1
Si3B Si 0.6497(8) 0.5744(7) 0.8279(6) 0.0275(12) Uani 0.3353(17) 1 d D U P A 2
Si4A Si 0.92900(11) 0.52719(9) 0.75094(10) 0.01856(19) Uani 0.6647(17) 1 d D U
P A 1
Si4B Si 0.9313(2) 0.52357(17) 0.7082(2) 0.0215(4) Uani 0.3353(17) 1 d D U P A 2
C1 C 0.6136(3) 0.22353(18) 0.58206(17) 0.0285(5) Uani 1 1 d D . . . .
H1A H 0.637985 0.156423 0.597242 0.034 Uiso 0.6647(17) 1 calc R U P A 1
H1B H 0.599578 0.162555 0.608531 0.034 Uiso 0.3353(17) 1 calc R U P A 2
C2A C 0.3711(4) 0.2482(3) 0.7030(3) 0.0283(7) Uani 0.6647(17) 1 d . . P A 1
H2AA H 0.266263 0.248424 0.698308 0.042 Uiso 0.6647(17) 1 calc R U P A 1
H2AB H 0.406043 0.192447 0.731564 0.042 Uiso 0.6647(17) 1 calc R U P A 1
H2AC H 0.413646 0.316305 0.747176 0.042 Uiso 0.6647(17) 1 calc R U P A 1
C2B C 0.2849(7) 0.2643(5) 0.6425(5) 0.0243(12) Uani 0.3353(17) 1 d . . P A 2
H2BA H 0.282899 0.194819 0.653176 0.037 Uiso 0.3353(17) 1 calc R U P A 2
H2BB H 0.324325 0.317241 0.706237 0.037 Uiso 0.3353(17) 1 calc R U P A 2
H2BC H 0.187123 0.280961 0.620238 0.037 Uiso 0.3353(17) 1 calc R U P A 2
C3A C 0.3322(4) 0.0944(3) 0.4960(3) 0.0363(9) Uani 0.6647(17) 1 d . . P A 1
H3AA H 0.227986 0.098882 0.493550 0.054 Uiso 0.6647(17) 1 calc R U P A 1
H3AB H 0.356473 0.076389 0.426816 0.054 Uiso 0.6647(17) 1 calc R U P A 1
H3AC H 0.364448 0.039954 0.527196 0.054 Uiso 0.6647(17) 1 calc R U P A 1
C3B C 0.3059(7) 0.1706(6) 0.4198(6) 0.0257(13) Uani 0.3353(17) 1 d . . P A 2
H3BA H 0.300621 0.099472 0.426392 0.039 Uiso 0.3353(17) 1 calc R U P A 2
H3BB H 0.208602 0.193164 0.405644 0.039 Uiso 0.3353(17) 1 calc R U P A 2
H3BC H 0.359093 0.170715 0.363933 0.039 Uiso 0.3353(17) 1 calc R U P A 2
C4A C 0.3528(4) 0.3279(4) 0.5165(3) 0.0327(8) Uani 0.6647(17) 1 d . . P A 1
H4AA H 0.247960 0.326929 0.512196 0.049 Uiso 0.6647(17) 1 calc R U P A 1
H4AB H 0.394164 0.396849 0.559362 0.049 Uiso 0.6647(17) 1 calc R U P A 1
H4AC H 0.379292 0.314209 0.448216 0.049 Uiso 0.6647(17) 1 calc R U P A 1
C4B C 0.4053(7) 0.3959(5) 0.5214(5) 0.0228(12) Uani 0.3353(17) 1 d . . P A 2
H4BA H 0.465726 0.395468 0.469210 0.034 Uiso 0.3353(17) 1 calc R U P A 2
H4BB H 0.307530 0.412697 0.499134 0.034 Uiso 0.3353(17) 1 calc R U P A 2
H4BC H 0.444731 0.448977 0.585133 0.034 Uiso 0.3353(17) 1 calc R U P A 2
C5A C 0.5987(5) 0.1276(5) 0.3457(3) 0.0469(12) Uani 0.6647(17) 1 d . U P A 1
H5AA H 0.592087 0.056573 0.352253 0.070 Uiso 0.6647(17) 1 calc R U P A 1
H5AB H 0.502005 0.152798 0.335749 0.070 Uiso 0.6647(17) 1 calc R U P A 1
H5AC H 0.646968 0.126368 0.287187 0.070 Uiso 0.6647(17) 1 calc R U P A 1
C5B C 0.6267(8) 0.0309(5) 0.4056(5) 0.0250(12) Uani 0.3353(17) 1 d . U P A 2
H5BA H 0.675176 0.003902 0.345706 0.038 Uiso 0.3353(17) 1 calc R U P A 2
H5BB H 0.646576 -0.012894 0.450920 0.038 Uiso 0.3353(17) 1 calc R U P A 2
H5BC H 0.522940 0.029121 0.384021 0.038 Uiso 0.3353(17) 1 calc R U P A 2
C6A C 0.7129(5) 0.3514(4) 0.4468(3) 0.0373(9) Uani 0.6647(17) 1 d . U P A 1
H6AA H 0.616168 0.377763 0.443103 0.056 Uiso 0.6647(17) 1 calc R U P A 1
H6AB H 0.775691 0.399368 0.504210 0.056 Uiso 0.6647(17) 1 calc R U P A 1
H6AC H 0.751018 0.346820 0.383565 0.056 Uiso 0.6647(17) 1 calc R U P A 1
C6B C 0.6868(8) 0.2476(6) 0.3830(6) 0.0294(14) Uani 0.3353(17) 1 d . U P A 2
H6BA H 0.735083 0.211026 0.325379 0.044 Uiso 0.3353(17) 1 calc R U P A 2
H6BB H 0.586313 0.255871 0.358531 0.044 Uiso 0.3353(17) 1 calc R U P A 2
H6BC H 0.735009 0.316998 0.416928 0.044 Uiso 0.3353(17) 1 calc R U P A 2
C7A C 0.8902(4) 0.1680(4) 0.4720(4) 0.0359(9) Uani 0.6647(17) 1 d . U P A 1
H7AA H 0.886157 0.098156 0.481578 0.054 Uiso 0.6647(17) 1 calc R U P A 1
H7AB H 0.928290 0.163554 0.408783 0.054 Uiso 0.6647(17) 1 calc R U P A 1
H7AC H 0.952963 0.216101 0.529428 0.054 Uiso 0.6647(17) 1 calc R U P A 1
C7B C 0.8883(7) 0.1610(6) 0.5232(7) 0.0270(13) Uani 0.3353(17) 1 d . U P A 2
H7BA H 0.940386 0.131041 0.465784 0.041 Uiso 0.3353(17) 1 calc R U P A 2
H7BB H 0.929979 0.231451 0.561339 0.041 Uiso 0.3353(17) 1 calc R U P A 2
H7BC H 0.895701 0.115986 0.567908 0.041 Uiso 0.3353(17) 1 calc R U P A 2
C8 C 0.7338(2) 0.48592(16) 0.72390(19) 0.0228(4) Uani 1 1 d D . . . .
H8A H 0.696954 0.497986 0.657538 0.027 Uiso 0.6647(17) 1 calc R U P A 1
H8B H 0.675763 0.495415 0.661747 0.027 Uiso 0.3353(17) 1 calc R U P A 2
C9A C 0.4286(4) 0.5525(4) 0.7764(5) 0.0546(15) Uani 0.6647(17) 1 d . U P A 1
H9AA H 0.378431 0.597360 0.829108 0.082 Uiso 0.6647(17) 1 calc R U P A 1
H9AB H 0.406918 0.572455 0.713759 0.082 Uiso 0.6647(17) 1 calc R U P A 1
H9AC H 0.396644 0.478874 0.763331 0.082 Uiso 0.6647(17) 1 calc R U P A 1
C9B C 0.4795(8) 0.5065(6) 0.8280(6) 0.0282(14) Uani 0.3353(17) 1 d . U P A 2
H9BA H 0.417757 0.497054 0.763013 0.042 Uiso 0.3353(17) 1 calc R U P A 2
H9BB H 0.498246 0.437667 0.837643 0.042 Uiso 0.3353(17) 1 calc R U P A 2
H9BC H 0.431306 0.548455 0.883527 0.042 Uiso 0.3353(17) 1 calc R U P A 2
C10A C 0.6717(4) 0.7146(3) 0.8465(3) 0.0286(7) Uani 0.6647(17) 1 d . U P A 1
H10A H 0.774868 0.729264 0.870056 0.043 Uiso 0.6647(17) 1 calc R U P A 1
H10B H 0.646030 0.734297 0.784101 0.043 Uiso 0.6647(17) 1 calc R U P A 1
H10C H 0.617704 0.755251 0.899090 0.043 Uiso 0.6647(17) 1 calc R U P A 1
C10B C 0.6064(9) 0.6965(6) 0.7921(6) 0.0284(13) Uani 0.3353(17) 1 d . U P A 2
H10D H 0.540332 0.678236 0.728007 0.043 Uiso 0.3353(17) 1 calc R U P A 2
H10E H 0.561143 0.744726 0.845701 0.043 Uiso 0.3353(17) 1 calc R U P A 2
H10F H 0.694963 0.730431 0.783951 0.043 Uiso 0.3353(17) 1 calc R U P A 2
C11A C 0.6559(7) 0.5465(4) 0.9519(4) 0.0488(13) Uani 0.6647(17) 1 d . U P A 1
H11A H 0.758795 0.554464 0.978109 0.073 Uiso 0.6647(17) 1 calc R U P A 1
H11B H 0.604495 0.597987 0.998760 0.073 Uiso 0.6647(17) 1 calc R U P A 1
H11C H 0.619649 0.475358 0.945896 0.073 Uiso 0.6647(17) 1 calc R U P A 1
C11B C 0.7694(9) 0.5952(6) 0.9436(6) 0.0315(15) Uani 0.3353(17) 1 d . U P A 2
H11D H 0.858427 0.631645 0.939565 0.047 Uiso 0.3353(17) 1 calc R U P A 2
H11E H 0.724330 0.638096 1.000304 0.047 Uiso 0.3353(17) 1 calc R U P A 2
H11F H 0.791270 0.527308 0.954419 0.047 Uiso 0.3353(17) 1 calc R U P A 2
C12A C 0.9612(8) 0.6441(5) 0.7070(5) 0.0299(10) Uani 0.6647(17) 1 d . U P A 1
H12A H 0.918105 0.629392 0.635754 0.045 Uiso 0.6647(17) 1 calc R U P A 1
H12B H 0.917631 0.704959 0.748864 0.045 Uiso 0.6647(17) 1 calc R U P A 1
H12C H 1.064784 0.659166 0.713323 0.045 Uiso 0.6647(17) 1 calc R U P A 1
C12B C 0.9575(15) 0.6696(9) 0.7369(9) 0.0272(19) Uani 0.3353(17) 1 d . U P A 2
H12D H 0.890331 0.693580 0.689049 0.041 Uiso 0.3353(17) 1 calc R U P A 2
H12E H 0.939674 0.704073 0.806456 0.041 Uiso 0.3353(17) 1 calc R U P A 2
H12F H 1.056259 0.687410 0.730139 0.041 Uiso 0.3353(17) 1 calc R U P A 2
C13A C 1.0100(4) 0.5536(3) 0.8860(3) 0.0286(7) Uani 0.6647(17) 1 d . U P A 1
H13A H 1.112030 0.574700 0.893712 0.043 Uiso 0.6647(17) 1 calc R U P A 1
H13B H 0.960619 0.610207 0.928899 0.043 Uiso 0.6647(17) 1 calc R U P A 1
H13C H 1.000181 0.489846 0.906485 0.043 Uiso 0.6647(17) 1 calc R U P A 1
C13B C 1.0605(7) 0.4810(6) 0.8004(6) 0.0298(14) Uani 0.3353(17) 1 d . U P A 2
H13D H 1.048473 0.404750 0.786582 0.045 Uiso 0.3353(17) 1 calc R U P A 2
H13E H 1.158818 0.499619 0.793361 0.045 Uiso 0.3353(17) 1 calc R U P A 2
H13F H 1.042233 0.516282 0.869678 0.045 Uiso 0.3353(17) 1 calc R U P A 2
C14A C 1.0330(4) 0.4198(3) 0.6758(3) 0.0294(7) Uani 0.6647(17) 1 d . U P A 1
H14A H 0.994636 0.402538 0.603420 0.044 Uiso 0.6647(17) 1 calc R U P A 1
H14B H 1.134386 0.443611 0.686250 0.044 Uiso 0.6647(17) 1 calc R U P A 1
H14C H 1.024306 0.357337 0.698493 0.044 Uiso 0.6647(17) 1 calc R U P A 1
C14B C 0.9780(8) 0.4665(6) 0.5768(6) 0.0281(13) Uani 0.3353(17) 1 d . U P A 2
H14D H 0.910139 0.488785 0.528128 0.042 Uiso 0.3353(17) 1 calc R U P A 2
H14E H 1.075688 0.491189 0.574628 0.042 Uiso 0.3353(17) 1 calc R U P A 2
H14F H 0.972730 0.389598 0.558968 0.042 Uiso 0.3353(17) 1 calc R U P A 2
C15A C 0.9571(7) 0.0820(6) 0.8072(4) 0.0437(15) Uani 0.6647(17) 1 d D U P A 1
C15B C 0.9429(10) 0.0805(9) 0.8362(7) 0.0225(15) Uani 0.3353(17) 1 d D U P A 2
C16A C 1.0016(6) 0.0993(4) 0.7111(5) 0.0457(12) Uani 0.6647(17) 1 d . U P A 1
H16D H 0.930211 0.063872 0.652348 0.069 Uiso 0.6647(17) 1 calc R U P A 1
H16E H 1.007637 0.174735 0.718752 0.069 Uiso 0.6647(17) 1 calc R U P A 1
H16F H 1.095547 0.070326 0.700703 0.069 Uiso 0.6647(17) 1 calc R U P A 1
C16B C 1.0263(10) 0.0737(8) 0.7471(6) 0.0342(16) Uani 0.3353(17) 1 d . U P A 2
H16A H 1.034754 0.143272 0.737271 0.051 Uiso 0.3353(17) 1 calc R U P A 2
H16B H 1.122437 0.049566 0.762187 0.051 Uiso 0.3353(17) 1 calc R U P A 2
H16C H 0.975084 0.024039 0.685144 0.051 Uiso 0.3353(17) 1 calc R U P A 2
C17A C 1.0675(9) 0.1367(7) 0.8977(6) 0.094(3) Uani 0.6647(17) 1 d . U P A 1
H17D H 1.039240 0.125758 0.959292 0.141 Uiso 0.6647(17) 1 calc R U P A 1
H17E H 1.161427 0.107757 0.887205 0.141 Uiso 0.6647(17) 1 calc R U P A 1
H17F H 1.073517 0.212166 0.905254 0.141 Uiso 0.6647(17) 1 calc R U P A 1
C17B C 1.0347(9) 0.1570(9) 0.9334(6) 0.0316(17) Uani 0.3353(17) 1 d . U P A 2
H17A H 1.044344 0.226827 0.924242 0.047 Uiso 0.3353(17) 1 calc R U P A 2
H17B H 0.986868 0.162073 0.992862 0.047 Uiso 0.3353(17) 1 calc R U P A 2
H17C H 1.130137 0.129928 0.943580 0.047 Uiso 0.3353(17) 1 calc R U P A 2
C18A C 0.9505(9) -0.0397(4) 0.7890(5) 0.0701(19) Uani 0.6647(17) 1 d . U P A 1
H18D H 0.878416 -0.073442 0.730120 0.105 Uiso 0.6647(17) 1 calc R U P A 1
H18E H 1.044710 -0.066956 0.776219 0.105 Uiso 0.6647(17) 1 calc R U P A 1
H18F H 0.924395 -0.054995 0.849333 0.105 Uiso 0.6647(17) 1 calc R U P A 1
C18B C 0.9296(10) -0.0250(6) 0.8517(6) 0.0316(15) Uani 0.3353(17) 1 d . U P A 2
H18A H 0.876282 -0.020178 0.908639 0.047 Uiso 0.3353(17) 1 calc R U P A 2
H18B H 0.878224 -0.074783 0.789873 0.047 Uiso 0.3353(17) 1 calc R U P A 2
H18C H 1.025577 -0.049256 0.866916 0.047 Uiso 0.3353(17) 1 calc R U P A 2
C19A C 0.6996(6) 0.1197(4) 0.9295(4) 0.0433(11) Uani 0.6647(17) 1 d D U P A 1
C19B C 0.6365(8) 0.1259(5) 0.8939(6) 0.0240(11) Uani 0.3353(17) 1 d D U P A 2
C20A C 0.7854(10) 0.1839(7) 1.0310(4) 0.095(3) Uani 0.6647(17) 1 d . U P A 1
H20A H 0.795903 0.257452 1.032100 0.142 Uiso 0.6647(17) 1 calc R U P A 1
H20B H 0.734514 0.179501 1.086779 0.142 Uiso 0.6647(17) 1 calc R U P A 1
H20C H 0.880537 0.155778 1.039080 0.142 Uiso 0.6647(17) 1 calc R U P A 1
C20B C 0.7015(10) 0.1741(7) 1.0055(6) 0.0330(15) Uani 0.3353(17) 1 d . U P A 2
H20D H 0.784318 0.134954 1.021625 0.050 Uiso 0.3353(17) 1 calc R U P A 2
H20E H 0.732623 0.247671 1.017156 0.050 Uiso 0.3353(17) 1 calc R U P A 2
H20F H 0.629299 0.170665 1.049191 0.050 Uiso 0.3353(17) 1 calc R U P A 2
C21A C 0.6820(6) 0.0034(5) 0.9266(6) 0.0639(17) Uani 0.6647(17) 1 d . U P A 1
H21A H 0.627038 -0.037023 0.861406 0.096 Uiso 0.6647(17) 1 calc R U P A 1
H21B H 0.776965 -0.025138 0.934440 0.096 Uiso 0.6647(17) 1 calc R U P A 1
H21C H 0.630942 -0.001415 0.982138 0.096 Uiso 0.6647(17) 1 calc R U P A 1
C21B C 0.5816(10) 0.0114(6) 0.8750(7) 0.0344(16) Uani 0.3353(17) 1 d . U P A 2
H21D H 0.661868 -0.030046 0.890931 0.052 Uiso 0.3353(17) 1 calc R U P A 2
H21E H 0.508456 0.009838 0.918523 0.052 Uiso 0.3353(17) 1 calc R U P A 2
H21F H 0.539659 -0.018413 0.803537 0.052 Uiso 0.3353(17) 1 calc R U P A 2
C22A C 0.5458(7) 0.1595(4) 0.9235(4) 0.0543(13) Uani 0.6647(17) 1 d . U P A 1
H22A H 0.488889 0.119450 0.858986 0.081 Uiso 0.6647(17) 1 calc R U P A 1
H22B H 0.500818 0.150225 0.980117 0.081 Uiso 0.6647(17) 1 calc R U P A 1
H22C H 0.550299 0.234221 0.927708 0.081 Uiso 0.6647(17) 1 calc R U P A 1
C22B C 0.5069(8) 0.1865(6) 0.8678(6) 0.0305(14) Uani 0.3353(17) 1 d . U P A 2
H22D H 0.465855 0.155199 0.796371 0.046 Uiso 0.3353(17) 1 calc R U P A 2
H22E H 0.434277 0.183062 0.911249 0.046 Uiso 0.3353(17) 1 calc R U P A 2
H22F H 0.537601 0.260067 0.879214 0.046 Uiso 0.3353(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ga1 S1 2.2356(6) . ?
Ga1 C1 1.963(2) . ?
Ga1 C8 1.970(2) . ?
S1 P1 2.1212(8) . ?
P1 C15A 1.913(6) . ?
P1 C15B 1.836(9) . ?
P1 C19A 1.944(5) . ?
P1 C19B 1.844(7) . ?
Si1A C1 1.778(3) . ?
Si1A C2A 1.873(4) . ?
Si1A C3A 1.871(4) . ?
Si1A C4A 1.871(4) . ?
Si1B C1 2.120(3) . ?
Si1B C2B 1.885(7) . ?
Si1B C3B 1.887(7) . ?
Si1B C4B 1.867(7) . ?
Si2A C1 1.927(3) . ?
Si2A C5A 1.888(4) . ?
Si2A C6A 1.863(5) . ?
Si2A C7A 1.876(4) . ?
Si2B C1 1.739(3) . ?
Si2B C5B 1.876(7) . ?
Si2B C6B 1.858(8) . ?
Si2B C7B 1.874(7) . ?
Si3A C8 1.889(4) . ?
Si3A C9A 1.867(6) . ?
Si3A C10A 1.896(5) . ?
Si3A C11A 1.929(6) . ?
Si3B C8 1.854(8) . ?
Si3B C9B 1.832(10) . ?
Si3B C10B 1.869(11) . ?
Si3B C11B 1.782(10) . ?
Si4A C8 1.867(2) . ?
Si4A C12A 1.869(7) . ?
Si4A C13A 1.858(4) . ?
Si4A C14A 1.878(4) . ?
Si4B C8 1.977(3) . ?
Si4B C12B 1.875(12) . ?
Si4B C13B 1.862(8) . ?
Si4B C14B 1.876(8) . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15A C16A 1.531(9) . ?
C15A C17A 1.513(9) . ?
C15A C18A 1.566(9) . ?
C15B C16B 1.536(11) . ?
C15B C17B 1.571(15) . ?
C15B C18B 1.490(13) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C19A C20A 1.532(7) . ?
C19A C21A 1.546(6) . ?
C19A C22A 1.547(8) . ?
C19B C20B 1.532(11) . ?
C19B C21B 1.541(10) . ?
C19B C22B 1.532(11) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?

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
C1 Ga1 S1 119.49(7) . . ?
C1 Ga1 C8 129.61(10) . . ?
C8 Ga1 S1 110.90(7) . . ?
P1 S1 Ga1 106.08(3) . . ?
C15A P1 S1 99.5(2) . . ?
C15A P1 C19A 107.4(3) . . ?
C15B P1 S1 102.3(4) . . ?
C15B P1 C19B 115.6(3) . . ?
C19A P1 S1 99.85(15) . . ?
C19B P1 S1 98.9(2) . . ?
C1 Si1A C2A 109.35(14) . . ?
C1 Si1A C3A 112.81(16) . . ?
C1 Si1A C4A 110.61(16) . . ?
C3A Si1A C2A 105.3(2) . . ?
C4A Si1A C2A 109.85(18) . . ?
C4A Si1A C3A 108.8(2) . . ?
C2B Si1B C1 112.0(2) . . ?
C2B Si1B C3B 106.1(3) . . ?
C3B Si1B C1 113.4(2) . . ?
C4B Si1B C1 109.5(2) . . ?
C4B Si1B C2B 109.6(3) . . ?
C4B Si1B C3B 106.0(3) . . ?
C5A Si2A C1 110.86(19) . . ?
C6A Si2A C1 109.97(16) . . ?
C6A Si2A C5A 106.9(2) . . ?
C6A Si2A C7A 109.4(2) . . ?
C7A Si2A C1 113.57(19) . . ?
C7A Si2A C5A 105.8(2) . . ?
C1 Si2B C5B 112.3(3) . . ?
C1 Si2B C6B 115.6(3) . . ?
C1 Si2B C7B 105.4(3) . . ?
C6B Si2B C5B 109.6(4) . . ?
C6B Si2B C7B 107.8(4) . . ?
C7B Si2B C5B 105.4(3) . . ?
C8 Si3A C10A 111.6(2) . . ?
C8 Si3A C11A 115.2(2) . . ?
C9A Si3A C8 113.1(3) . . ?
C9A Si3A C10A 104.9(3) . . ?
C9A Si3A C11A 106.5(3) . . ?
C10A Si3A C11A 104.7(3) . . ?
C8 Si3B C10B 107.6(5) . . ?
C9B Si3B C8 105.6(4) . . ?
C9B Si3B C10B 107.6(5) . . ?
C11B Si3B C8 108.1(5) . . ?
C11B Si3B C9B 112.7(6) . . ?
C11B Si3B C10B 114.7(6) . . ?
C8 Si4A C12A 110.4(2) . . ?
C8 Si4A C14A 109.61(14) . . ?
C12A Si4A C14A 105.9(2) . . ?
C13A Si4A C8 114.56(16) . . ?
C13A Si4A C12A 110.1(2) . . ?
C13A Si4A C14A 105.89(19) . . ?
C12B Si4B C8 110.2(4) . . ?
C12B Si4B C14B 105.5(5) . . ?
C13B Si4B C8 108.8(3) . . ?
C13B Si4B C12B 108.2(5) . . ?
C13B Si4B C14B 109.3(4) . . ?
C14B Si4B C8 114.5(3) . . ?
Ga1 C1 Si1B 109.35(13) . . ?
Ga1 C1 H1A 104.3 . . ?
Ga1 C1 H1B 103.5 . . ?
Si1A C1 Ga1 111.42(13) . . ?
Si1A C1 Si2A 120.14(14) . . ?
Si1A C1 H1A 104.3 . . ?
Si1B C1 H1B 103.5 . . ?
Si2A C1 Ga1 110.77(14) . . ?
Si2A C1 H1A 104.3 . . ?
Si2B C1 Ga1 123.49(17) . . ?
Si2B C1 Si1B 111.08(14) . . ?
Si2B C1 H1B 103.5 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1B C2B H2BA 109.5 . . ?
Si1B C2B H2BB 109.5 . . ?
Si1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si1B C3B H3BA 109.5 . . ?
Si1B C3B H3BB 109.5 . . ?
Si1B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si1A C4A H4AA 109.5 . . ?
Si1A C4A H4AB 109.5 . . ?
Si1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si1B C4B H4BA 109.5 . . ?
Si1B C4B H4BB 109.5 . . ?
Si1B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si2A C5A H5AA 109.5 . . ?
Si2A C5A H5AB 109.5 . . ?
Si2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2B C5B H5BA 109.5 . . ?
Si2B C5B H5BB 109.5 . . ?
Si2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si2A C6A H6AA 109.5 . . ?
Si2A C6A H6AB 109.5 . . ?
Si2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si2B C6B H6BA 109.5 . . ?
Si2B C6B H6BB 109.5 . . ?
Si2B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
Si2A C7A H7AA 109.5 . . ?
Si2A C7A H7AB 109.5 . . ?
Si2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Si2B C7B H7BA 109.5 . . ?
Si2B C7B H7BB 109.5 . . ?
Si2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
Ga1 C8 Si4B 111.00(12) . . ?
Ga1 C8 H8A 106.1 . . ?
Ga1 C8 H8B 102.4 . . ?
Si3A C8 Ga1 114.15(17) . . ?
Si3A C8 H8A 106.1 . . ?
Si3B C8 Ga1 117.1(3) . . ?
Si3B C8 Si4B 118.3(3) . . ?
Si3B C8 H8B 102.4 . . ?
Si4A C8 Ga1 110.53(11) . . ?
Si4A C8 Si3A 113.05(16) . . ?
Si4A C8 H8A 106.1 . . ?
Si4B C8 H8B 102.4 . . ?
Si3A C9A H9AA 109.5 . . ?
Si3A C9A H9AB 109.5 . . ?
Si3A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si3B C9B H9BA 109.5 . . ?
Si3B C9B H9BB 109.5 . . ?
Si3B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Si3A C10A H10A 109.5 . . ?
Si3A C10A H10B 109.5 . . ?
Si3A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si3B C10B H10D 109.5 . . ?
Si3B C10B H10E 109.5 . . ?
Si3B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
Si3A C11A H11A 109.5 . . ?
Si3A C11A H11B 109.5 . . ?
Si3A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si3B C11B H11D 109.5 . . ?
Si3B C11B H11E 109.5 . . ?
Si3B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si4A C12A H12A 109.5 . . ?
Si4A C12A H12B 109.5 . . ?
Si4A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Si4B C12B H12D 109.5 . . ?
Si4B C12B H12E 109.5 . . ?
Si4B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
Si4A C13A H13A 109.5 . . ?
Si4A C13A H13B 109.5 . . ?
Si4A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si4B C13B H13D 109.5 . . ?
Si4B C13B H13E 109.5 . . ?
Si4B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si4A C14A H14A 109.5 . . ?
Si4A C14A H14B 109.5 . . ?
Si4A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
Si4B C14B H14D 109.5 . . ?
Si4B C14B H14E 109.5 . . ?
Si4B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16A C15A P1 103.1(3) . . ?
C16A C15A C18A 106.3(5) . . ?
C17A C15A P1 118.9(4) . . ?
C17A C15A C16A 109.3(7) . . ?
C17A C15A C18A 111.0(6) . . ?
C18A C15A P1 107.4(5) . . ?
C16B C15B P1 107.7(6) . . ?
C16B C15B C17B 106.6(7) . . ?
C17B C15B P1 114.1(7) . . ?
C18B C15B P1 110.1(7) . . ?
C18B C15B C16B 109.8(9) . . ?
C18B C15B C17B 108.5(7) . . ?
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 . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 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 . . ?
C15B C17B H17A 109.5 . . ?
C15B C17B H17B 109.5 . . ?
C15B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C15A C18A H18D 109.5 . . ?
C15A C18A H18E 109.5 . . ?
C15A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C15B C18B H18A 109.5 . . ?
C15B C18B H18B 109.5 . . ?
C15B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C20A C19A P1 118.7(4) . . ?
C20A C19A C21A 110.1(5) . . ?
C20A C19A C22A 108.1(6) . . ?
C21A C19A P1 108.9(4) . . ?
C21A C19A C22A 105.7(4) . . ?
C22A C19A P1 104.5(3) . . ?
C20B C19B P1 113.4(5) . . ?
C20B C19B C21B 110.3(7) . . ?
C21B C19B P1 107.9(5) . . ?
C22B C19B P1 108.0(5) . . ?
C22B C19B C20B 109.9(6) . . ?
C22B C19B C21B 107.1(7) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?

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 C15B C16B -80.2(7) . . . . ?
S1 P1 C15B C17B 37.8(6) . . . . ?
S1 P1 C15B C18B 160.1(6) . . . . ?
S1 P1 C19B C20B -62.2(5) . . . . ?
S1 P1 C19B C21B 175.4(5) . . . . ?
S1 P1 C19B C22B 59.9(5) . . . . ?
C2A Si1A C1 Ga1 -40.21(19) . . . . ?
C2A Si1A C1 Si2A -172.14(17) . . . . ?
C3A Si1A C1 Ga1 -157.03(19) . . . . ?
C3A Si1A C1 Si2A 71.0(2) . . . . ?
C4A Si1A C1 Ga1 80.89(19) . . . . ?
C4A Si1A C1 Si2A -51.0(2) . . . . ?
C5B Si2B C1 Ga1 151.7(3) . . . . ?
C5B Si2B C1 Si1B -75.4(3) . . . . ?
C6B Si2B C1 Ga1 -81.5(3) . . . . ?
C6B Si2B C1 Si1B 51.4(3) . . . . ?
C7B Si2B C1 Ga1 37.5(3) . . . . ?
C7B Si2B C1 Si1B 170.4(3) . . . . ?
C9A Si3A C8 Ga1 -67.7(3) . . . . ?
C9A Si3A C8 Si4A 164.9(3) . . . . ?
C9B Si3B C8 Ga1 -36.1(5) . . . . ?
C9B Si3B C8 Si4B -173.3(4) . . . . ?
C10A Si3A C8 Ga1 174.3(2) . . . . ?
C10A Si3A C8 Si4A 46.8(3) . . . . ?
C10B Si3B C8 Ga1 -150.9(4) . . . . ?
C10B Si3B C8 Si4B 72.0(5) . . . . ?
C11A Si3A C8 Ga1 55.1(3) . . . . ?
C11A Si3A C8 Si4A -72.4(3) . . . . ?
C11B Si3B C8 Ga1 84.7(5) . . . . ?
C11B Si3B C8 Si4B -52.4(6) . . . . ?
C12A Si4A C8 Ga1 151.0(2) . . . . ?
C12A Si4A C8 Si3A -79.6(3) . . . . ?
C13A Si4A C8 Ga1 -84.08(19) . . . . ?
C13A Si4A C8 Si3A 45.3(2) . . . . ?
C14A Si4A C8 Ga1 34.8(2) . . . . ?
C14A Si4A C8 Si3A 164.1(2) . . . . ?
C15B P1 C19B C20B 46.2(7) . . . . ?
C15B P1 C19B C21B -76.3(7) . . . . ?
C15B P1 C19B C22B 168.3(6) . . . . ?
C19B P1 C15B C16B 173.5(6) . . . . ?
C19B P1 C15B C17B -68.5(7) . . . . ?
C19B P1 C15B C18B 53.8(8) . . . . ?

_olex2_date_sample_data_collection 2024-06-25
_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 1.484
_oxdiff_exptl_absorpt_empirical_full_min 0.823


_vrf_PLAT910_GaSP                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: Can be expected if a beamstop is used.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GaOPxCO2
_database_code_depnum_ccdc_archive 'CCDC 2503482'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was buth22

_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H56 Ga O3 P Si4'
_chemical_formula_sum            'C23 H56 Ga O3 P Si4'
_chemical_formula_weight         593.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H56 Ga O3 P Si4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7399(11)
_cell_length_b                   28.1763(17)
_cell_length_c                   11.8292(9)
_cell_angle_alpha                90
_cell_angle_beta                 118.553(10)
_cell_angle_gamma                90
_cell_volume                     3437.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14370
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      32.2610
_cell_measurement_theta_min      3.4680
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -5 2 0.0747
1 5 -2 0.0747
4 0 1 0.1338
-4 0 -1 0.1338
2 -3 -3 0.1124
-2 3 3 0.1439
-4 2 1 0.0868
3 5 -2 0.0974
2 5 1 0.1787
0 5 1 0.1468

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
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
-0.5011 -5.0119 1.5006 -0.1452 -0.0088 0.0556
0.5011 5.0119 -1.5006 0.1452 0.0088 -0.0556
4.0035 0.0144 0.9910 0.0164 -0.2574 0.1782
-4.0035 -0.0144 -0.9910 -0.0164 0.2574 -0.1782
2.4999 -2.9865 -2.5038 -0.0154 -0.1525 -0.1133
-2.4999 2.9865 2.5038 0.0154 0.1525 0.1133
-4.0020 1.9828 1.0078 0.0019 0.2525 -0.0339
3.0027 5.0238 -2.0056 0.1720 -0.1430 -0.0187
1.5032 5.0084 1.4957 0.1089 -0.0777 0.1710
-0.4988 5.0025 0.5004 0.1080 0.0551 0.0488

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49252
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.849
_diffrn_reflns_theta_min         2.892
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(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 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  10.00   1.00   11.00    --  -17.14 -77.00 150.00   37
  2  ω    -36.00   2.00   1.00   11.00    --  -17.14 -77.00  30.00   38
  3  ω    -76.00 -50.00   1.00   11.00    --  -17.14 -57.00 -60.00   26
  4  ω    -13.00  13.00   1.00   11.00    --   17.14 -99.00-120.00   26
  5  ω     -2.00  54.00   1.00   11.00    --   17.14 -99.00 -30.00   56
  6  ω     19.00  50.00   1.00   11.00    --   17.14 -99.00-120.00   31
  7  ω     -8.00  76.00   1.00   11.00    --   17.14  57.00-180.00   84
  8  ω     15.00  82.00   1.00   11.00    --   17.14  38.00  60.00   67
  9  ω    -54.00  38.00   1.00   11.00    --   17.14 -38.00-120.00   92
;
_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      0.0076402000
_diffrn_orient_matrix_UB_12      0.0238216000
_diffrn_orient_matrix_UB_13      -0.0146489000
_diffrn_orient_matrix_UB_21      -0.0623403000
_diffrn_orient_matrix_UB_22      0.0055928000
_diffrn_orient_matrix_UB_23      -0.0080067000
_diffrn_orient_matrix_UB_31      0.0280911000
_diffrn_orient_matrix_UB_32      0.0059362000
_diffrn_orient_matrix_UB_33      0.0662296000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8998
_reflns_number_total             11541
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.771
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         11541
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.039
_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)+(0.0449P)²+6.3415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1413
_refine_special_details          
'Disorder Si1, Si2, Si4, C2 to C6, C8  to C14 over two sites in ratio 67:33. Suitable constraints and restraints were applied.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Si1A \\sim C2A \\sim C3A \\sim C3B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Si2A \\sim C5A \\sim C6A \\sim C7: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Si3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si4A \\sim C12A \\sim C13A \\sim C14A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C4A \\sim Si1B \\sim C2B \\sim C4B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7 \\sim Si2B \\sim C5B \\sim C6B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Si4B \\sim C12B \\sim C13B \\sim C14B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Si3 \\sim C9A \\sim C10A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Si3 \\sim C9A \\sim C10A \\sim C11A \\sim C9B \\sim C10B \\sim C11B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(Si1B) = Uanis(Si1A)
Uanis(C3A) = Uanis(C4B)
Uanis(C3B) = Uanis(C4A)
Uanis(C2B) = Uanis(C2A)
Uanis(Si4A) = Uanis(Si4B)
Uanis(C8B) = Uanis(C8A)
3. Rigid body (RIGU) restrains
 Si1A, C2A, C3A, C3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4A, Si1B, C2B, C4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si2A, C5A, C6A, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si4A, C12A, C13A, C14A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, Si2B, C5B, C6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si4B, C12B, C13B, C14B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si3, C9A, C10A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si3, C9A, C10A, C11A, C9B, C10B, C11B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H1B)=Sof(H7BD)=Sof(H7BE)=Sof(H7BF)=Sof(Si1B)=Sof(Si2B)=Sof(Si4B)=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(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)=1-FVAR(1)
 Sof(Si1A)=Sof(Si2A)=Sof(Si4A)=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(H7AA)=Sof(H7AB)=Sof(H7AC)=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)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1A), C1(H1B), C8A(H8A), C8B(H8B)
5.b Me refined with riding coordinates:
 C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,
 H5AC), C6A(H6AA,H6AB,H6AC), C7(H7AA,H7AB,H7AC), C7(H7BD,H7BE,H7BF), C9A(H9AA,
 H9AB,H9AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C),
 C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C2B(H2BA,H2BB,H2BC), C3B(H3BA,H3BB,
 H3BC), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,H6BC), C9B(H9BA,
 H9BB,H9BC), C10B(H10D,H10E,H10F), C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F),
 C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ga1 Ga 0.28355(3) 0.37453(2) 0.27967(2) 0.02682(8) Uani 1 1 d . . . . .
P1 P 0.52494(6) 0.34291(2) 0.51498(6) 0.02451(12) Uani 1 1 d . . . . .
Si1A Si 0.3024(2) 0.37321(7) 0.00888(16) 0.0476(5) Uani 0.6689(18) 1 d . U P A
1
Si2A Si 0.38575(12) 0.46669(4) 0.17481(10) 0.0281(2) Uani 0.6689(18) 1 d . U P
A 1
Si3 Si -0.00392(8) 0.33270(3) 0.19868(10) 0.0505(2) Uani 1 1 d . U . . .
Si4A Si 0.10029(14) 0.42997(6) 0.3650(2) 0.0471(4) Uani 0.6689(18) 1 d . U P A
1
O1 O 0.43515(16) 0.38559(5) 0.45215(15) 0.0237(3) Uani 1 1 d . . . . .
O2 O 0.3475(2) 0.30879(7) 0.29385(19) 0.0414(5) Uani 1 1 d . . . . .
O3 O 0.4937(2) 0.25435(7) 0.4165(2) 0.0450(5) Uani 1 1 d . . . . .
C1 C 0.3002(3) 0.40810(10) 0.1410(3) 0.0385(6) Uani 1 1 d . . . . .
H1A H 0.209240 0.420221 0.092457 0.046 Uiso 0.6689(18) 1 calc R U P A 1
H1B H 0.395084 0.403069 0.173517 0.046 Uiso 0.3311(18) 1 calc R U P A 2
C2A C 0.1976(9) 0.3195(3) -0.0405(7) 0.090(3) Uani 0.6689(18) 1 d . U P A 1
H2AA H 0.204685 0.303357 -0.110244 0.135 Uiso 0.6689(18) 1 calc R U P A 1
H2AB H 0.225681 0.298015 0.033154 0.135 Uiso 0.6689(18) 1 calc R U P A 1
H2AC H 0.107339 0.328899 -0.070398 0.135 Uiso 0.6689(18) 1 calc R U P A 1
C3A C 0.4666(8) 0.3432(2) 0.0687(6) 0.0731(16) Uani 0.6689(18) 1 d . U P A 1
H3AA H 0.467037 0.324883 -0.001480 0.110 Uiso 0.6689(18) 1 calc R U P A 1
H3AB H 0.534792 0.367403 0.098160 0.110 Uiso 0.6689(18) 1 calc R U P A 1
H3AC H 0.482430 0.321916 0.140256 0.110 Uiso 0.6689(18) 1 calc R U P A 1
C4A C 0.2689(11) 0.4089(4) -0.1368(7) 0.077(3) Uani 0.6689(18) 1 d . U P A 1
H4AA H 0.271703 0.388224 -0.201968 0.116 Uiso 0.6689(18) 1 calc R U P A 1
H4AB H 0.182821 0.423460 -0.171642 0.116 Uiso 0.6689(18) 1 calc R U P A 1
H4AC H 0.334592 0.433868 -0.113174 0.116 Uiso 0.6689(18) 1 calc R U P A 1
C5A C 0.5418(5) 0.46553(18) 0.1682(5) 0.0479(11) Uani 0.6689(18) 1 d . U P A 1
H5AA H 0.526569 0.452394 0.085374 0.072 Uiso 0.6689(18) 1 calc R U P A 1
H5AB H 0.575824 0.497880 0.177445 0.072 Uiso 0.6689(18) 1 calc R U P A 1
H5AC H 0.604889 0.445693 0.238225 0.072 Uiso 0.6689(18) 1 calc R U P A 1
C6A C 0.2793(7) 0.5115(2) 0.0531(5) 0.0584(16) Uani 0.6689(18) 1 d . U P A 1
H6AA H 0.254654 0.499776 -0.033642 0.088 Uiso 0.6689(18) 1 calc R U P A 1
H6AB H 0.201165 0.516557 0.061527 0.088 Uiso 0.6689(18) 1 calc R U P A 1
H6AC H 0.326464 0.541484 0.067612 0.088 Uiso 0.6689(18) 1 calc R U P A 1
C7 C 0.4257(3) 0.49135(10) 0.3304(3) 0.0464(7) Uani 1 1 d . U . . .
H7AA H 0.347277 0.492906 0.339849 0.070 Uiso 0.6689(18) 1 calc R U P A 1
H7AB H 0.490229 0.471160 0.398188 0.070 Uiso 0.6689(18) 1 calc R U P A 1
H7AC H 0.461165 0.523347 0.337408 0.070 Uiso 0.6689(18) 1 calc R U P A 1
H7BD H 0.427894 0.525985 0.338627 0.070 Uiso 0.3311(18) 1 calc R U P A 2
H7BE H 0.398751 0.477289 0.389639 0.070 Uiso 0.3311(18) 1 calc R U P A 2
H7BF H 0.512208 0.479698 0.351332 0.070 Uiso 0.3311(18) 1 calc R U P A 2
C8A C 0.1394(3) 0.36978(14) 0.3161(4) 0.0279(7) Uani 0.6689(18) 1 d . . P A 1
H8A H 0.175907 0.350913 0.397599 0.033 Uiso 0.6689(18) 1 calc R U P A 1
C9A C 0.0521(5) 0.27607(18) 0.1610(6) 0.0499(12) Uani 0.6689(18) 1 d . U P A 1
H9AA H 0.113386 0.282907 0.128935 0.075 Uiso 0.6689(18) 1 calc R U P A 1
H9AB H 0.094991 0.256699 0.239155 0.075 Uiso 0.6689(18) 1 calc R U P A 1
H9AC H -0.022562 0.258748 0.095203 0.075 Uiso 0.6689(18) 1 calc R U P A 1
C10A C -0.0876(8) 0.3664(3) 0.0370(8) 0.127(4) Uani 0.6689(18) 1 d . U P A 1
H10A H -0.023327 0.374347 0.009450 0.190 Uiso 0.6689(18) 1 calc R U P A 1
H10B H -0.155368 0.346406 -0.028212 0.190 Uiso 0.6689(18) 1 calc R U P A 1
H10C H -0.126525 0.395697 0.047806 0.190 Uiso 0.6689(18) 1 calc R U P A 1
C11A C -0.1152(10) 0.3168(4) 0.2565(12) 0.116(3) Uani 0.6689(18) 1 d . U P A 1
H11A H -0.147654 0.345597 0.277795 0.175 Uiso 0.6689(18) 1 calc R U P A 1
H11B H -0.188074 0.299026 0.189658 0.175 Uiso 0.6689(18) 1 calc R U P A 1
H11C H -0.070522 0.296977 0.333610 0.175 Uiso 0.6689(18) 1 calc R U P A 1
C12A C 0.0563(5) 0.47514(19) 0.2322(7) 0.073(2) Uani 0.6689(18) 1 d . U P A 1
H12A H -0.017865 0.463549 0.153222 0.110 Uiso 0.6689(18) 1 calc R U P A 1
H12B H 0.033477 0.505253 0.257774 0.110 Uiso 0.6689(18) 1 calc R U P A 1
H12C H 0.130470 0.480011 0.216962 0.110 Uiso 0.6689(18) 1 calc R U P A 1
C13A C -0.0395(6) 0.4256(3) 0.3999(10) 0.092(3) Uani 0.6689(18) 1 d . U P A 1
H13A H -0.116749 0.414503 0.322826 0.138 Uiso 0.6689(18) 1 calc R U P A 1
H13B H -0.018036 0.403071 0.470429 0.138 Uiso 0.6689(18) 1 calc R U P A 1
H13C H -0.056738 0.456859 0.424690 0.138 Uiso 0.6689(18) 1 calc R U P A 1
C14A C 0.2403(10) 0.4510(4) 0.5155(10) 0.0398(18) Uani 0.6689(18) 1 d . U P A 1
H14A H 0.316426 0.453941 0.502566 0.060 Uiso 0.6689(18) 1 calc R U P A 1
H14B H 0.219922 0.482003 0.538992 0.060 Uiso 0.6689(18) 1 calc R U P A 1
H14C H 0.258624 0.428215 0.584730 0.060 Uiso 0.6689(18) 1 calc R U P A 1
C15 C 0.5231(3) 0.32486(9) 0.6631(2) 0.0294(5) Uani 1 1 d . . . . .
C16 C 0.3846(3) 0.30927(13) 0.6233(3) 0.0460(7) Uani 1 1 d . . . . .
H16A H 0.325125 0.335807 0.581628 0.069 Uiso 1 1 calc R U . . .
H16B H 0.378575 0.299369 0.699711 0.069 Uiso 1 1 calc R U . . .
H16C H 0.361030 0.282614 0.563030 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5562(4) 0.36763(11) 0.7546(3) 0.0540(9) Uani 1 1 d . . . . .
H17A H 0.646575 0.377027 0.784790 0.081 Uiso 1 1 calc R U . . .
H17B H 0.544349 0.358855 0.828424 0.081 Uiso 1 1 calc R U . . .
H17C H 0.498825 0.394217 0.708683 0.081 Uiso 1 1 calc R U . . .
C18 C 0.6168(3) 0.28378(11) 0.7302(3) 0.0435(7) Uani 1 1 d . . . . .
H18A H 0.602004 0.258522 0.667755 0.065 Uiso 1 1 calc R U . . .
H18B H 0.602007 0.271369 0.799537 0.065 Uiso 1 1 calc R U . . .
H18C H 0.706299 0.295166 0.766403 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6860(3) 0.35458(10) 0.5288(3) 0.0372(6) Uani 1 1 d . . . . .
C20 C 0.7423(4) 0.39885(16) 0.6058(5) 0.0794(15) Uani 1 1 d . . . . .
H20A H 0.677457 0.424252 0.572936 0.119 Uiso 1 1 calc R U . . .
H20B H 0.818747 0.408489 0.598459 0.119 Uiso 1 1 calc R U . . .
H20C H 0.767603 0.392752 0.696304 0.119 Uiso 1 1 calc R U . . .
C21 C 0.7781(4) 0.31313(14) 0.5783(6) 0.0797(15) Uani 1 1 d . . . . .
H21A H 0.807116 0.308756 0.670265 0.120 Uiso 1 1 calc R U . . .
H21B H 0.853223 0.319316 0.565431 0.120 Uiso 1 1 calc R U . . .
H21C H 0.733733 0.284343 0.531392 0.120 Uiso 1 1 calc R U . . .
C22 C 0.6567(4) 0.3629(2) 0.3892(5) 0.0862(16) Uani 1 1 d . . . . .
H22A H 0.622518 0.333705 0.339459 0.129 Uiso 1 1 calc R U . . .
H22B H 0.736576 0.372146 0.387871 0.129 Uiso 1 1 calc R U . . .
H22C H 0.592332 0.388339 0.351124 0.129 Uiso 1 1 calc R U . . .
C23 C 0.4484(3) 0.29419(9) 0.3951(3) 0.0341(6) Uani 1 1 d . . . . .
Si1B Si 0.2398(4) 0.37890(16) -0.0157(4) 0.0476(5) Uani 0.3311(18) 1 d . U P A
2
Si2B Si 0.3011(3) 0.47334(8) 0.1520(2) 0.0341(5) Uani 0.3311(18) 1 d . U P A 2
Si4B Si 0.0774(3) 0.41679(14) 0.3880(5) 0.0471(4) Uani 0.3311(18) 1 d . U P A 2
C2B C 0.286(2) 0.3155(6) -0.0009(15) 0.090(3) Uani 0.3311(18) 1 d . U P A 2
H2BA H 0.251315 0.301541 -0.086865 0.135 Uiso 0.3311(18) 1 calc R U P A 2
H2BB H 0.380403 0.312717 0.044587 0.135 Uiso 0.3311(18) 1 calc R U P A 2
H2BC H 0.249678 0.298769 0.047476 0.135 Uiso 0.3311(18) 1 calc R U P A 2
C3B C 0.322(2) 0.4024(9) -0.1067(18) 0.077(3) Uani 0.3311(18) 1 d . U P A 2
H3BA H 0.287972 0.386114 -0.189844 0.116 Uiso 0.3311(18) 1 calc R U P A 2
H3BB H 0.306000 0.436529 -0.121002 0.116 Uiso 0.3311(18) 1 calc R U P A 2
H3BC H 0.415801 0.396717 -0.056770 0.116 Uiso 0.3311(18) 1 calc R U P A 2
C4B C 0.0669(15) 0.3941(5) -0.1061(13) 0.0731(16) Uani 0.3311(18) 1 d . U P A 2
H4BA H 0.028945 0.379319 -0.191508 0.110 Uiso 0.3311(18) 1 calc R U P A 2
H4BB H 0.022268 0.382338 -0.059705 0.110 Uiso 0.3311(18) 1 calc R U P A 2
H4BC H 0.057191 0.428595 -0.115497 0.110 Uiso 0.3311(18) 1 calc R U P A 2
C5B C 0.3337(15) 0.5051(5) 0.0321(13) 0.061(3) Uani 0.3311(18) 1 d . U P A 2
H5BA H 0.332376 0.539466 0.044842 0.092 Uiso 0.3311(18) 1 calc R U P A 2
H5BB H 0.419011 0.495821 0.043616 0.092 Uiso 0.3311(18) 1 calc R U P A 2
H5BC H 0.266854 0.496853 -0.055070 0.092 Uiso 0.3311(18) 1 calc R U P A 2
C6B C 0.1437(11) 0.4969(4) 0.1286(10) 0.054(2) Uani 0.3311(18) 1 d . U P A 2
H6BA H 0.148108 0.531552 0.135075 0.081 Uiso 0.3311(18) 1 calc R U P A 2
H6BB H 0.074663 0.487582 0.043362 0.081 Uiso 0.3311(18) 1 calc R U P A 2
H6BC H 0.125218 0.483865 0.194944 0.081 Uiso 0.3311(18) 1 calc R U P A 2
C8B C 0.0946(7) 0.3837(3) 0.2651(8) 0.0279(7) Uani 0.3311(18) 1 d . . P A 2
H8B H 0.053899 0.406221 0.190866 0.033 Uiso 0.3311(18) 1 calc R U P A 2
C9B C 0.0330(19) 0.2847(6) 0.3320(18) 0.119(6) Uani 0.3311(18) 1 d . U P A 2
H9BA H 0.040103 0.300104 0.409439 0.178 Uiso 0.3311(18) 1 calc R U P A 2
H9BB H -0.037508 0.261381 0.300389 0.178 Uiso 0.3311(18) 1 calc R U P A 2
H9BC H 0.114730 0.268656 0.352866 0.178 Uiso 0.3311(18) 1 calc R U P A 2
C10B C -0.0148(15) 0.3015(6) 0.0648(16) 0.086(4) Uani 0.3311(18) 1 d . U P A 2
H10D H -0.074547 0.274695 0.045119 0.129 Uiso 0.3311(18) 1 calc R U P A 2
H10E H -0.046969 0.322774 -0.009692 0.129 Uiso 0.3311(18) 1 calc R U P A 2
H10F H 0.071227 0.289615 0.084426 0.129 Uiso 0.3311(18) 1 calc R U P A 2
C11B C -0.1781(12) 0.3434(6) 0.1606(15) 0.072(3) Uani 0.3311(18) 1 d . U P A 2
H11D H -0.179461 0.360769 0.231708 0.107 Uiso 0.3311(18) 1 calc R U P A 2
H11E H -0.222603 0.362042 0.081324 0.107 Uiso 0.3311(18) 1 calc R U P A 2
H11F H -0.222358 0.312854 0.149080 0.107 Uiso 0.3311(18) 1 calc R U P A 2
C12B C -0.0655(10) 0.4551(6) 0.3112(12) 0.069(3) Uani 0.3311(18) 1 d . U P A 2
H12D H -0.074995 0.472917 0.377292 0.103 Uiso 0.3311(18) 1 calc R U P A 2
H12E H -0.055233 0.477224 0.252874 0.103 Uiso 0.3311(18) 1 calc R U P A 2
H12F H -0.142863 0.435512 0.262249 0.103 Uiso 0.3311(18) 1 calc R U P A 2
C13B C 0.0527(10) 0.3821(5) 0.5119(10) 0.054(3) Uani 0.3311(18) 1 d . U P A 2
H13D H 0.044934 0.404139 0.571887 0.082 Uiso 0.3311(18) 1 calc R U P A 2
H13E H -0.026664 0.363079 0.468342 0.082 Uiso 0.3311(18) 1 calc R U P A 2
H13F H 0.126999 0.361011 0.559518 0.082 Uiso 0.3311(18) 1 calc R U P A 2
C14B C 0.216(2) 0.4588(10) 0.483(2) 0.042(4) Uani 0.3311(18) 1 d . U P A 2
H14D H 0.200247 0.475330 0.546855 0.063 Uiso 0.3311(18) 1 calc R U P A 2
H14E H 0.296870 0.440793 0.526055 0.063 Uiso 0.3311(18) 1 calc R U P A 2
H14F H 0.221871 0.481970 0.424083 0.063 Uiso 0.3311(18) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ga1 O1 1.9891(17) . ?
Ga1 O2 1.975(2) . ?
Ga1 C1 1.982(3) . ?
Ga1 C8A 1.940(4) . ?
Ga1 C8B 2.157(7) . ?
P1 O1 1.5365(17) . ?
P1 C15 1.834(2) . ?
P1 C19 1.848(3) . ?
P1 C23 1.867(3) . ?
Si1A C1 1.857(3) . ?
Si1A C2A 1.859(7) . ?
Si1A C3A 1.904(7) . ?
Si1A C4A 1.868(9) . ?
Si2A C1 1.874(3) . ?
Si2A C5A 1.872(5) . ?
Si2A C6A 1.873(5) . ?
Si2A C7 1.807(3) . ?
Si3 C8A 1.902(4) . ?
Si3 C9A 1.859(5) . ?
Si3 C10A 1.931(8) . ?
Si3 C11A 1.797(8) . ?
Si3 C8B 1.776(8) . ?
Si3 C9B 1.963(16) . ?
Si3 C10B 1.763(14) . ?
Si3 C11B 1.896(13) . ?
Si4A C8A 1.917(4) . ?
Si4A C12A 1.891(7) . ?
Si4A C13A 1.878(6) . ?
Si4A C14A 1.851(10) . ?
O2 C23 1.285(4) . ?
O3 C23 1.216(3) . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C1 Si1B 1.833(5) . ?
C1 Si2B 1.842(4) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7 H7AA 0.9800 . ?
C7 H7AB 0.9800 . ?
C7 H7AC 0.9800 . ?
C7 H7BD 0.9800 . ?
C7 H7BE 0.9800 . ?
C7 H7BF 0.9800 . ?
C7 Si2B 1.975(4) . ?
C8A H8A 1.0000 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15 C16 1.526(4) . ?
C15 C17 1.540(4) . ?
C15 C18 1.531(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.499(5) . ?
C19 C21 1.507(4) . ?
C19 C22 1.535(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Si1B C2B 1.85(2) . ?
Si1B C3B 1.88(3) . ?
Si1B C4B 1.836(16) . ?
Si2B C5B 1.865(12) . ?
Si2B C6B 1.855(11) . ?
Si4B C8B 1.818(9) . ?
Si4B C12B 1.829(13) . ?
Si4B C13B 1.896(12) . ?
Si4B C14B 1.88(3) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C8B H8B 1.0000 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?

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
O1 Ga1 C8B 116.4(2) . . ?
O2 Ga1 O1 86.70(8) . . ?
O2 Ga1 C1 109.52(11) . . ?
O2 Ga1 C8B 117.0(2) . . ?
C1 Ga1 O1 112.36(10) . . ?
C1 Ga1 C8B 112.4(3) . . ?
C8A Ga1 O1 103.33(12) . . ?
C8A Ga1 O2 104.63(14) . . ?
C8A Ga1 C1 131.16(16) . . ?
O1 P1 C15 111.14(10) . . ?
O1 P1 C19 109.87(11) . . ?
O1 P1 C23 103.79(11) . . ?
C15 P1 C19 116.32(13) . . ?
C15 P1 C23 107.50(11) . . ?
C19 P1 C23 107.37(13) . . ?
C1 Si1A C2A 114.9(3) . . ?
C1 Si1A C3A 109.9(2) . . ?
C1 Si1A C4A 114.2(4) . . ?
C2A Si1A C3A 99.0(4) . . ?
C2A Si1A C4A 109.4(5) . . ?
C4A Si1A C3A 108.2(4) . . ?
C5A Si2A C1 114.31(19) . . ?
C5A Si2A C6A 106.6(3) . . ?
C6A Si2A C1 109.7(3) . . ?
C7 Si2A C1 114.06(14) . . ?
C7 Si2A C5A 105.5(2) . . ?
C7 Si2A C6A 106.1(2) . . ?
C8A Si3 C10A 107.8(3) . . ?
C9A Si3 C8A 110.83(19) . . ?
C9A Si3 C10A 104.8(3) . . ?
C11A Si3 C8A 114.2(4) . . ?
C11A Si3 C9A 106.3(4) . . ?
C11A Si3 C10A 112.4(6) . . ?
C8B Si3 C9B 110.8(5) . . ?
C8B Si3 C11B 112.2(5) . . ?
C10B Si3 C8B 123.6(6) . . ?
C10B Si3 C9B 105.8(9) . . ?
C10B Si3 C11B 105.0(6) . . ?
C11B Si3 C9B 95.7(8) . . ?
C12A Si4A C8A 110.8(2) . . ?
C13A Si4A C8A 111.6(3) . . ?
C13A Si4A C12A 107.8(4) . . ?
C14A Si4A C8A 110.0(4) . . ?
C14A Si4A C12A 110.4(4) . . ?
C14A Si4A C13A 106.1(5) . . ?
P1 O1 Ga1 116.37(9) . . ?
C23 O2 Ga1 121.53(16) . . ?
Ga1 C1 H1A 97.9 . . ?
Ga1 C1 H1B 98.4 . . ?
Si1A C1 Ga1 119.37(16) . . ?
Si1A C1 Si2A 115.09(16) . . ?
Si1A C1 H1A 97.9 . . ?
Si2A C1 Ga1 119.92(13) . . ?
Si2A C1 H1A 97.9 . . ?
Si1B C1 Ga1 118.6(2) . . ?
Si1B C1 H1B 98.4 . . ?
Si1B C1 Si2B 120.4(2) . . ?
Si2B C1 Ga1 114.67(15) . . ?
Si2B C1 H1B 98.4 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si1A C4A H4AA 109.5 . . ?
Si1A C4A H4AB 109.5 . . ?
Si1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si2A C5A H5AA 109.5 . . ?
Si2A C5A H5AB 109.5 . . ?
Si2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2A C6A H6AA 109.5 . . ?
Si2A C6A H6AB 109.5 . . ?
Si2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si2A C7 H7AA 109.5 . . ?
Si2A C7 H7AB 109.5 . . ?
Si2A C7 H7AC 109.5 . . ?
H7AA C7 H7AB 109.5 . . ?
H7AA C7 H7AC 109.5 . . ?
H7AB C7 H7AC 109.5 . . ?
H7BD C7 H7BE 109.5 . . ?
H7BD C7 H7BF 109.5 . . ?
H7BE C7 H7BF 109.5 . . ?
Si2B C7 H7BD 109.5 . . ?
Si2B C7 H7BE 109.5 . . ?
Si2B C7 H7BF 109.5 . . ?
Ga1 C8A H8A 103.5 . . ?
Si3 C8A Ga1 115.89(19) . . ?
Si3 C8A Si4A 116.75(19) . . ?
Si3 C8A H8A 103.5 . . ?
Si4A C8A Ga1 111.5(2) . . ?
Si4A C8A H8A 103.5 . . ?
Si3 C9A H9AA 109.5 . . ?
Si3 C9A H9AB 109.5 . . ?
Si3 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si3 C10A H10A 109.5 . . ?
Si3 C10A H10B 109.5 . . ?
Si3 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si3 C11A H11A 109.5 . . ?
Si3 C11A H11B 109.5 . . ?
Si3 C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si4A C12A H12A 109.5 . . ?
Si4A C12A H12B 109.5 . . ?
Si4A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Si4A C13A H13A 109.5 . . ?
Si4A C13A H13B 109.5 . . ?
Si4A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si4A C14A H14A 109.5 . . ?
Si4A C14A H14B 109.5 . . ?
Si4A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16 C15 P1 106.41(18) . . ?
C16 C15 C17 108.4(3) . . ?
C16 C15 C18 109.7(2) . . ?
C17 C15 P1 109.87(18) . . ?
C18 C15 P1 111.83(18) . . ?
C18 C15 C17 110.5(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 109.7(2) . . ?
C20 C19 C21 112.5(4) . . ?
C20 C19 C22 109.4(4) . . ?
C21 C19 P1 114.2(2) . . ?
C21 C19 C22 106.7(3) . . ?
C22 C19 P1 103.8(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 P1 111.55(18) . . ?
O3 C23 P1 121.1(2) . . ?
O3 C23 O2 127.3(3) . . ?
C1 Si1B C2B 112.5(5) . . ?
C1 Si1B C3B 111.4(8) . . ?
C1 Si1B C4B 105.7(4) . . ?
C2B Si1B C3B 100.8(10) . . ?
C4B Si1B C2B 118.1(7) . . ?
C4B Si1B C3B 108.3(7) . . ?
C1 Si2B C7 107.93(17) . . ?
C1 Si2B C5B 115.0(5) . . ?
C1 Si2B C6B 112.0(4) . . ?
C5B Si2B C7 111.9(5) . . ?
C6B Si2B C7 104.1(4) . . ?
C6B Si2B C5B 105.5(6) . . ?
C8B Si4B C12B 109.3(6) . . ?
C8B Si4B C13B 118.1(5) . . ?
C8B Si4B C14B 113.8(10) . . ?
C12B Si4B C13B 104.2(6) . . ?
C12B Si4B C14B 104.5(9) . . ?
C14B Si4B C13B 105.8(9) . . ?
Si1B C2B H2BA 109.5 . . ?
Si1B C2B H2BB 109.5 . . ?
Si1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1B C3B H3BA 109.5 . . ?
Si1B C3B H3BB 109.5 . . ?
Si1B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si1B C4B H4BA 109.5 . . ?
Si1B C4B H4BB 109.5 . . ?
Si1B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si2B C5B H5BA 109.5 . . ?
Si2B C5B H5BB 109.5 . . ?
Si2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si2B C6B H6BA 109.5 . . ?
Si2B C6B H6BB 109.5 . . ?
Si2B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
Ga1 C8B H8B 100.8 . . ?
Si3 C8B Ga1 111.5(4) . . ?
Si3 C8B Si4B 118.1(4) . . ?
Si3 C8B H8B 100.8 . . ?
Si4B C8B Ga1 120.1(4) . . ?
Si4B C8B H8B 100.8 . . ?
Si3 C9B H9BA 109.5 . . ?
Si3 C9B H9BB 109.5 . . ?
Si3 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Si3 C10B H10D 109.5 . . ?
Si3 C10B H10E 109.5 . . ?
Si3 C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
Si3 C11B H11D 109.5 . . ?
Si3 C11B H11E 109.5 . . ?
Si3 C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si4B C12B H12D 109.5 . . ?
Si4B C12B H12E 109.5 . . ?
Si4B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
Si4B C13B H13D 109.5 . . ?
Si4B C13B H13E 109.5 . . ?
Si4B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si4B C14B H14D 109.5 . . ?
Si4B C14B H14E 109.5 . . ?
Si4B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?

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
Ga1 O2 C23 P1 -2.9(3) . . . . ?
Ga1 O2 C23 O3 177.0(2) . . . . ?
Ga1 C1 Si1B C2B -44.0(7) . . . . ?
Ga1 C1 Si1B C3B -156.4(7) . . . . ?
Ga1 C1 Si1B C4B 86.3(5) . . . . ?
Ga1 C1 Si2B C7 48.4(3) . . . . ?
Ga1 C1 Si2B C5B 174.0(5) . . . . ?
Ga1 C1 Si2B C6B -65.7(4) . . . . ?
O1 P1 C15 C16 62.8(2) . . . . ?
O1 P1 C15 C17 -54.4(2) . . . . ?
O1 P1 C15 C18 -177.42(19) . . . . ?
O1 P1 C19 C20 57.9(3) . . . . ?
O1 P1 C19 C21 -174.8(3) . . . . ?
O1 P1 C19 C22 -59.0(3) . . . . ?
O1 P1 C23 O2 2.1(2) . . . . ?
O1 P1 C23 O3 -177.9(2) . . . . ?
C2A Si1A C1 Ga1 35.0(5) . . . . ?
C2A Si1A C1 Si2A -171.4(4) . . . . ?
C3A Si1A C1 Ga1 -75.6(3) . . . . ?
C3A Si1A C1 Si2A 78.0(3) . . . . ?
C4A Si1A C1 Ga1 162.7(4) . . . . ?
C4A Si1A C1 Si2A -43.8(5) . . . . ?
C5A Si2A C1 Ga1 112.8(2) . . . . ?
C5A Si2A C1 Si1A -40.6(3) . . . . ?
C6A Si2A C1 Ga1 -127.5(3) . . . . ?
C6A Si2A C1 Si1A 79.1(3) . . . . ?
C7 Si2A C1 Ga1 -8.6(3) . . . . ?
C7 Si2A C1 Si1A -162.05(19) . . . . ?
C15 P1 O1 Ga1 -115.75(12) . . . . ?
C15 P1 C19 C20 -69.5(3) . . . . ?
C15 P1 C19 C21 57.9(3) . . . . ?
C15 P1 C19 C22 173.7(3) . . . . ?
C15 P1 C23 O2 119.9(2) . . . . ?
C15 P1 C23 O3 -60.1(3) . . . . ?
C19 P1 O1 Ga1 114.07(13) . . . . ?
C19 P1 C15 C16 -170.52(19) . . . . ?
C19 P1 C15 C17 72.3(3) . . . . ?
C19 P1 C15 C18 -50.7(2) . . . . ?
C19 P1 C23 O2 -114.3(2) . . . . ?
C19 P1 C23 O3 65.8(3) . . . . ?
C23 P1 O1 Ga1 -0.48(13) . . . . ?
C23 P1 C15 C16 -50.2(2) . . . . ?
C23 P1 C15 C17 -167.3(2) . . . . ?
C23 P1 C15 C18 69.6(2) . . . . ?
C23 P1 C19 C20 170.1(3) . . . . ?
C23 P1 C19 C21 -62.5(3) . . . . ?
C23 P1 C19 C22 53.3(3) . . . . ?
Si1B C1 Si2B C7 -160.0(2) . . . . ?
Si1B C1 Si2B C5B -34.4(6) . . . . ?
Si1B C1 Si2B C6B 86.0(4) . . . . ?
Si2B C1 Si1B C2B 165.4(7) . . . . ?
Si2B C1 Si1B C3B 53.1(8) . . . . ?
Si2B C1 Si1B C4B -64.3(6) . . . . ?
C9B Si3 C8B Ga1 83.4(9) . . . . ?
C9B Si3 C8B Si4B -61.7(9) . . . . ?
C10B Si3 C8B Ga1 -43.6(9) . . . . ?
C10B Si3 C8B Si4B 171.3(8) . . . . ?
C11B Si3 C8B Ga1 -171.0(6) . . . . ?
C11B Si3 C8B Si4B 43.9(8) . . . . ?
C12B Si4B C8B Ga1 138.2(6) . . . . ?
C12B Si4B C8B Si3 -79.8(8) . . . . ?
C13B Si4B C8B Ga1 -103.0(6) . . . . ?
C13B Si4B C8B Si3 39.0(7) . . . . ?
C14B Si4B C8B Ga1 21.8(9) . . . . ?
C14B Si4B C8B Si3 163.8(8) . . . . ?

_olex2_date_sample_data_collection 2023-06-23
_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 1.181
_oxdiff_exptl_absorpt_empirical_full_min 0.897
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GaOPxSO2
_database_code_depnum_ccdc_archive 'CCDC 2503487'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was buth52

_audit_creation_date             2024-11-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H56 Ga O3 P S Si4'
_chemical_formula_sum            'C22 H56 Ga O3 P S Si4'
_chemical_formula_weight         613.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H56 Ga O3 P S Si4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9783(5)
_cell_length_b                   11.9478(5)
_cell_length_c                   19.4795(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.560(3)
_cell_angle_gamma                90
_cell_volume                     3415.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18060
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      33.0470
_cell_measurement_theta_min      3.5690
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.533
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.386
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.1941
2 0 -1 0.1840
-2 0 1 0.2133
0 0 1 0.0867
0 0 -1 0.1034
2 0 1 0.1695
2 1 -2 0.2379
0 -1 1 0.2757
0 -2 1 0.3016
-1 2 -1 0.2509
1 2 -1 0.3059
-2 -2 -1 0.2481
-2 2 1 0.2304
0 -1 -2 0.2371
-2 1 2 0.2023
-1 1 2 0.2103
4 3 -27 0.0756
-3 -3 27 0.0939
-1 0 -1 0.1387
8 -7 19 0.1509
3 2 -27 0.0724
20 -2 5 0.1694

_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
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
-1.0000 -0.0000 0.0000 -0.0032 -0.0042 -0.0481
2.0000 0.0000 -1.0001 -0.0046 0.0425 0.0864
-2.0000 -0.0000 1.0001 0.0046 -0.0425 -0.0864
0.0000 -0.0000 1.0000 0.0109 -0.0341 0.0097
-0.0000 0.0000 -1.0000 -0.0109 0.0341 -0.0097
2.0000 0.0000 1.0000 0.0173 -0.0258 0.1058
2.0000 1.0000 -2.0002 -0.0723 0.0599 0.0818
-0.0000 -1.0000 1.0001 0.0677 -0.0174 0.0046
-0.0000 -2.0000 1.0001 0.1244 -0.0007 -0.0005
-1.0000 2.0000 -1.0001 -0.1276 -0.0035 -0.0475
1.0000 2.0000 -1.0001 -0.1213 0.0049 0.0486
-2.0000 -2.0000 -0.9999 0.0962 0.0593 -0.1161
-2.0000 2.0000 1.0000 -0.1089 -0.0759 -0.0762
-0.0000 -1.0000 -2.0000 0.0349 0.0850 -0.0245
-2.0000 1.0000 2.0001 -0.0412 -0.0933 -0.0716
-1.0000 1.0000 2.0000 -0.0380 -0.0892 -0.0235
3.8994 3.4385 -26.8983 -0.4772 0.8770 -0.0561
-3.0796 -3.3708 26.8865 0.4758 -0.8743 0.0957
-1.0000 0.0000 -1.0000 -0.0141 0.0300 -0.0578
8.4591 -7.4083 19.4290 0.6598 -0.5041 0.5572
3.2722 1.6326 -27.3218 -0.3813 0.9191 -0.0996
19.6050 -1.5124 4.5751 0.1979 -0.0492 0.9790

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43689
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.246
_diffrn_reflns_theta_min         3.251
_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 0.997
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -19.00   1.00   15.00    --  -18.49 105.00 158.00   43
  2  ω      1.00  26.00   1.00   15.00    --   18.80-105.00  57.00   25
  3  ω   -107.00 -53.00   1.00   15.00    --  -18.49-178.00  30.00   54
  4  ω    -14.00  55.00   1.00   15.00    --  -18.49  38.00-180.00   69
  5  ω    -69.00 -38.00   1.00   15.00    --  -18.49 178.00  60.00   31
  6  ω    -12.00  42.00   1.00   15.00    --   18.80 -38.00  60.00   54
  7  ω    -14.00  58.00   1.00   15.00    --   18.80 -99.00 -30.00   72
  8  ω    -12.00  36.00   1.00   15.00    --   18.80  77.00 150.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0031615000
_diffrn_orient_matrix_UB_12      -0.0567473000
_diffrn_orient_matrix_UB_13      0.0109455000
_diffrn_orient_matrix_UB_21      0.0041643000
_diffrn_orient_matrix_UB_22      -0.0167266000
_diffrn_orient_matrix_UB_23      -0.0341388000
_diffrn_orient_matrix_UB_31      0.0480656000
_diffrn_orient_matrix_UB_32      0.0051270000
_diffrn_orient_matrix_UB_33      0.0097077000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9976
_reflns_number_total             12070
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         12070
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.026
_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)+(0.0364P)²+1.2085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          
'Disorder of one trimethylsilyl group (Si1, C2-4) over two sites; ratio 58 (labelled "A"):42 (labelled "B"). Disorder of S1 and O2/3 over two sites; ratio 81 (labelled "A"):19 (labelled "B").'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ga1-O2A \\sim Ga1-O2B
 with sigma of 0.02
 S1A-O2A \\sim S1A-O2B
 with sigma of 0.02
 S1B-O3B \\sim S1A-O3A
 with sigma of 0.02
 S1B-O2B \\sim S1A-O2A
 with sigma of 0.02
 Ga1-O2B \\sim Ga1-O2A
 with sigma of 0.02
 Si1A-C1 \\sim Si1B-C1
 with sigma of 0.02
 Si1A-C4A \\sim Si1B-C4B \\sim Si1A-C3A \\sim Si1B-C3B \\sim Si1A-C2A \\sim
Si1B-C2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si1A \\sim Si1B \\sim C2A \\sim C2B \\sim C3A \\sim C3B \\sim C4A \\sim C4B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S1A \\sim S1B \\sim O2A \\sim O2B \\sim O3A \\sim O3B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Si1A, Si1B, C2A, C2B, C3A, C3B, C4A, C4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S1A, S1B, O2A, O2B, O3A, O3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(S1B)=Sof(O2B)=Sof(O3B)=1-FVAR(1)
 Sof(S1A)=Sof(O2A)=Sof(O3A)=FVAR(1)
 Sof(Si1B)=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)=1-FVAR(2)
 Sof(Si1A)=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)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1A), C1(H1B), C8(H8)
6.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)
6.c Idealised Me refined as rotating group:
 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), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ga1 Ga 0.25115(2) 0.56033(2) 0.70535(2) 0.01268(4) Uani 1 1 d D . . . .
S1A S 0.05526(13) 0.65670(16) 0.70853(8) 0.0199(2) Uani 0.814(3) 1 d D U P A 1
S1B S 0.0631(7) 0.6618(9) 0.7149(5) 0.0408(18) Uani 0.186(3) 1 d D U P A 2
P1 P 0.15862(2) 0.79290(3) 0.69712(2) 0.01766(7) Uani 1 1 d . . . . .
Si1A Si 0.1950(3) 0.3602(3) 0.5937(3) 0.0237(5) Uani 0.58(2) 1 d D U P B 1
Si1B Si 0.1913(4) 0.3674(5) 0.5853(5) 0.0382(12) Uani 0.42(2) 1 d D U P B 2
Si2 Si 0.35103(3) 0.53561(4) 0.57501(2) 0.02383(9) Uani 1 1 d . . . . .
Si3 Si 0.28577(3) 0.42768(4) 0.85562(2) 0.02300(9) Uani 1 1 d . . . . .
Si4 Si 0.44097(2) 0.59144(3) 0.82517(2) 0.01711(7) Uani 1 1 d . . . . .
O1 O 0.24524(6) 0.72525(8) 0.69504(5) 0.01530(17) Uani 1 1 d . . . . .
O2A O 0.13236(18) 0.5706(3) 0.73370(13) 0.0177(5) Uani 0.814(3) 1 d D U P A 1
O2B O 0.1242(8) 0.5610(13) 0.7167(7) 0.024(2) Uani 0.186(3) 1 d D U P A 2
O3A O 0.00916(9) 0.63380(13) 0.63598(8) 0.0347(4) Uani 0.814(3) 1 d D U P A 1
O3B O 0.0324(6) 0.6719(7) 0.7824(5) 0.062(3) Uani 0.186(3) 1 d D U P A 2
C1 C 0.24351(9) 0.50609(12) 0.60762(7) 0.0201(3) Uani 1 1 d D . . . .
H1A H 0.196509 0.555040 0.578458 0.024 Uiso 0.58(2) 1 calc R U P B 1
H1B H 0.198519 0.558489 0.579383 0.024 Uiso 0.42(2) 1 calc R U P B 2
C2A C 0.1653(5) 0.3103(8) 0.5019(4) 0.0452(16) Uani 0.58(2) 1 d D U P B 1
H2AA H 0.219319 0.314029 0.480679 0.068 Uiso 0.58(2) 1 calc R U P B 1
H2AB H 0.143807 0.232743 0.501102 0.068 Uiso 0.58(2) 1 calc R U P B 1
H2AC H 0.117130 0.357683 0.475242 0.068 Uiso 0.58(2) 1 calc R U P B 1
C2B C 0.1579(9) 0.3527(14) 0.4871(6) 0.056(3) Uani 0.42(2) 1 d D U P B 2
H2BA H 0.130189 0.279056 0.475396 0.084 Uiso 0.42(2) 1 calc R U P B 2
H2BB H 0.113858 0.411283 0.468350 0.084 Uiso 0.42(2) 1 calc R U P B 2
H2BC H 0.212102 0.360195 0.466457 0.084 Uiso 0.42(2) 1 calc R U P B 2
C3A C 0.0857(7) 0.3481(12) 0.6268(8) 0.037(2) Uani 0.58(2) 1 d D U P B 1
H3AA H 0.095809 0.373254 0.675615 0.055 Uiso 0.58(2) 1 calc R U P B 1
H3AB H 0.038875 0.394877 0.598038 0.055 Uiso 0.58(2) 1 calc R U P B 1
H3AC H 0.065552 0.269937 0.623898 0.055 Uiso 0.58(2) 1 calc R U P B 1
C3B C 0.0839(10) 0.3435(16) 0.6172(11) 0.037(3) Uani 0.42(2) 1 d D U P B 2
H3BA H 0.060571 0.268553 0.603337 0.056 Uiso 0.42(2) 1 calc R U P B 2
H3BB H 0.095997 0.349845 0.668387 0.056 Uiso 0.42(2) 1 calc R U P B 2
H3BC H 0.038650 0.399655 0.596704 0.056 Uiso 0.42(2) 1 calc R U P B 2
C4A C 0.2796(4) 0.2565(5) 0.6429(5) 0.0360(14) Uani 0.58(2) 1 d D U P B 1
H4AA H 0.297341 0.279634 0.691995 0.054 Uiso 0.58(2) 1 calc R U P B 1
H4AB H 0.251607 0.182119 0.640393 0.054 Uiso 0.58(2) 1 calc R U P B 1
H4AC H 0.333646 0.254103 0.621720 0.054 Uiso 0.58(2) 1 calc R U P B 1
C4B C 0.2775(6) 0.2553(7) 0.6141(9) 0.046(2) Uani 0.42(2) 1 d D U P B 2
H4BA H 0.249512 0.181930 0.602152 0.070 Uiso 0.42(2) 1 calc R U P B 2
H4BB H 0.328870 0.265109 0.590452 0.070 Uiso 0.42(2) 1 calc R U P B 2
H4BC H 0.299380 0.260142 0.664943 0.070 Uiso 0.42(2) 1 calc R U P B 2
C5 C 0.34849(17) 0.4825(2) 0.48407(10) 0.0511(5) Uani 1 1 d . . . . .
H5A H 0.397955 0.517145 0.465425 0.077 Uiso 1 1 calc R U . . .
H5B H 0.289868 0.501460 0.453950 0.077 Uiso 1 1 calc R U . . .
H5C H 0.356332 0.401007 0.485317 0.077 Uiso 1 1 calc R U . . .
C6 C 0.45341(11) 0.46882(16) 0.63129(9) 0.0338(4) Uani 1 1 d . . . . .
H6A H 0.508784 0.505764 0.623166 0.051 Uiso 1 1 calc R U . . .
H6B H 0.455285 0.389273 0.619404 0.051 Uiso 1 1 calc R U . . .
H6C H 0.449668 0.476531 0.680725 0.051 Uiso 1 1 calc R U . . .
C7 C 0.37040(11) 0.68995(14) 0.56909(9) 0.0308(3) Uani 1 1 d . . . . .
H7A H 0.364545 0.725757 0.613233 0.046 Uiso 1 1 calc R U . . .
H7B H 0.325099 0.721480 0.530607 0.046 Uiso 1 1 calc R U . . .
H7C H 0.431698 0.703331 0.560326 0.046 Uiso 1 1 calc R U . . .
C8 C 0.33761(9) 0.50376(12) 0.78852(7) 0.0181(2) Uani 1 1 d . . . . .
H8 H 0.366332 0.440207 0.767499 0.022 Uiso 1 1 calc R U . . .
C9 C 0.20609(13) 0.31481(16) 0.81479(10) 0.0396(4) Uani 1 1 d . . . . .
H9A H 0.238392 0.262998 0.789295 0.059 Uiso 1 1 calc R U . . .
H9B H 0.154648 0.348274 0.782205 0.059 Uiso 1 1 calc R U . . .
H9C H 0.183454 0.274005 0.851477 0.059 Uiso 1 1 calc R U . . .
C10 C 0.37543(13) 0.35875(19) 0.92283(10) 0.0448(5) Uani 1 1 d . . . . .
H10A H 0.346662 0.319617 0.956936 0.067 Uiso 1 1 calc R U . . .
H10B H 0.417494 0.415598 0.946960 0.067 Uiso 1 1 calc R U . . .
H10C H 0.409168 0.304896 0.899855 0.067 Uiso 1 1 calc R U . . .
C11 C 0.21814(12) 0.51942(16) 0.90496(8) 0.0335(4) Uani 1 1 d . . . . .
H11A H 0.195001 0.474382 0.939661 0.050 Uiso 1 1 calc R U . . .
H11B H 0.166833 0.552568 0.872081 0.050 Uiso 1 1 calc R U . . .
H11C H 0.257366 0.579095 0.928848 0.050 Uiso 1 1 calc R U . . .
C12 C 0.46783(10) 0.69765(13) 0.76132(8) 0.0238(3) Uani 1 1 d . . . . .
H12A H 0.520838 0.741893 0.783622 0.036 Uiso 1 1 calc R U . . .
H12B H 0.415322 0.747259 0.746866 0.036 Uiso 1 1 calc R U . . .
H12C H 0.481347 0.659266 0.720127 0.036 Uiso 1 1 calc R U . . .
C13 C 0.54355(10) 0.49821(14) 0.84765(9) 0.0294(3) Uani 1 1 d . . . . .
H13A H 0.550944 0.456251 0.805924 0.044 Uiso 1 1 calc R U . . .
H13B H 0.535342 0.445777 0.884576 0.044 Uiso 1 1 calc R U . . .
H13C H 0.597924 0.543941 0.864193 0.044 Uiso 1 1 calc R U . . .
C14 C 0.43071(11) 0.67092(15) 0.90616(8) 0.0306(3) Uani 1 1 d . . . . .
H14A H 0.415599 0.619034 0.941097 0.046 Uiso 1 1 calc R U . . .
H14B H 0.382469 0.727219 0.894477 0.046 Uiso 1 1 calc R U . . .
H14C H 0.488695 0.708085 0.925268 0.046 Uiso 1 1 calc R U . . .
C15 C 0.18083(10) 0.88228(12) 0.77590(8) 0.0238(3) Uani 1 1 d . . . . .
C16 C 0.18524(13) 0.80132(15) 0.83753(9) 0.0364(4) Uani 1 1 d . . . . .
H16A H 0.124562 0.769950 0.836650 0.055 Uiso 1 1 calc R U . . .
H16B H 0.205988 0.841622 0.881667 0.055 Uiso 1 1 calc R U . . .
H16C H 0.227975 0.740632 0.833691 0.055 Uiso 1 1 calc R U . . .
C17 C 0.27269(11) 0.94179(14) 0.78110(9) 0.0294(3) Uani 1 1 d . . . . .
H17A H 0.320647 0.886064 0.780912 0.044 Uiso 1 1 calc R U . . .
H17B H 0.286557 0.985050 0.824687 0.044 Uiso 1 1 calc R U . . .
H17C H 0.269545 0.992270 0.741038 0.044 Uiso 1 1 calc R U . . .
C18 C 0.10494(12) 0.96804(16) 0.77744(11) 0.0388(4) Uani 1 1 d . . . . .
H18A H 0.105006 1.024143 0.740746 0.058 Uiso 1 1 calc R U . . .
H18B H 0.115492 1.004952 0.823284 0.058 Uiso 1 1 calc R U . . .
H18C H 0.045879 0.929789 0.769268 0.058 Uiso 1 1 calc R U . . .
C19 C 0.11665(10) 0.86624(13) 0.61334(8) 0.0247(3) Uani 1 1 d . . . . .
C20 C 0.17819(12) 0.96641(15) 0.60614(9) 0.0340(4) Uani 1 1 d . . . . .
H20A H 0.172628 1.022695 0.641638 0.051 Uiso 1 1 calc R U . . .
H20B H 0.159614 0.999218 0.559347 0.051 Uiso 1 1 calc R U . . .
H20C H 0.241633 0.941296 0.612845 0.051 Uiso 1 1 calc R U . . .
C21 C 0.01743(11) 0.90621(15) 0.60802(11) 0.0369(4) Uani 1 1 d . . . . .
H21A H -0.020932 0.842430 0.614971 0.055 Uiso 1 1 calc R U . . .
H21B H -0.005086 0.938775 0.561602 0.055 Uiso 1 1 calc R U . . .
H21C H 0.015362 0.962769 0.644098 0.055 Uiso 1 1 calc R U . . .
C22 C 0.12073(12) 0.78384(16) 0.55337(9) 0.0354(4) Uani 1 1 d . . . . .
H22A H 0.183730 0.758938 0.556365 0.053 Uiso 1 1 calc R U . . .
H22B H 0.099053 0.821092 0.508290 0.053 Uiso 1 1 calc R U . . .
H22C H 0.081989 0.718980 0.557251 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ga1 O1 1.9809(9) . ?
Ga1 O2A 1.970(3) . ?
Ga1 O2B 1.958(13) . ?
Ga1 C1 1.9924(13) . ?
Ga1 C8 1.9793(13) . ?
S1A P1 2.2873(18) . ?
S1A O2A 1.551(3) . ?
S1A O3A 1.469(2) . ?
S1B P1 2.195(10) . ?
S1B O2B 1.510(14) . ?
S1B O3B 1.482(11) . ?
P1 O1 1.5360(9) . ?
P1 C15 1.8444(15) . ?
P1 C19 1.8480(15) . ?
Si1A C1 1.887(4) . ?
Si1A C2A 1.854(6) . ?
Si1A C3A 1.880(8) . ?
Si1A C4A 1.890(5) . ?
Si1B C1 1.846(6) . ?
Si1B C2B 1.886(9) . ?
Si1B C3B 1.859(11) . ?
Si1B C4B 1.867(8) . ?
Si2 C1 1.8792(14) . ?
Si2 C5 1.8751(18) . ?
Si2 C6 1.8753(18) . ?
Si2 C7 1.8739(17) . ?
Si3 C8 1.8827(13) . ?
Si3 C9 1.8694(18) . ?
Si3 C10 1.8685(18) . ?
Si3 C11 1.8820(17) . ?
Si4 C8 1.8871(14) . ?
Si4 C12 1.8760(15) . ?
Si4 C13 1.8771(15) . ?
Si4 C14 1.8739(16) . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 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 . ?
C15 C16 1.533(2) . ?
C15 C17 1.534(2) . ?
C15 C18 1.535(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.534(2) . ?
C19 C21 1.545(2) . ?
C19 C22 1.538(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
O1 Ga1 C1 103.53(5) . . ?
O2A Ga1 O1 86.68(10) . . ?
O2A Ga1 C1 113.95(8) . . ?
O2A Ga1 C8 105.74(8) . . ?
O2B Ga1 O1 89.0(5) . . ?
O2B Ga1 C1 103.8(4) . . ?
O2B Ga1 C8 113.5(4) . . ?
C8 Ga1 O1 115.54(5) . . ?
C8 Ga1 C1 125.03(6) . . ?
O2A S1A P1 91.56(16) . . ?
O3A S1A P1 103.65(9) . . ?
O3A S1A O2A 110.93(16) . . ?
O2B S1B P1 99.3(8) . . ?
O3B S1B P1 114.2(7) . . ?
O3B S1B O2B 109.7(9) . . ?
O1 P1 S1A 102.70(6) . . ?
O1 P1 S1B 102.1(3) . . ?
O1 P1 C15 108.31(6) . . ?
O1 P1 C19 111.46(6) . . ?
C15 P1 S1A 110.11(6) . . ?
C15 P1 S1B 107.3(3) . . ?
C15 P1 C19 115.66(7) . . ?
C19 P1 S1A 107.83(6) . . ?
C19 P1 S1B 111.1(3) . . ?
C1 Si1A C4A 109.5(3) . . ?
C2A Si1A C1 116.5(4) . . ?
C2A Si1A C3A 104.4(6) . . ?
C2A Si1A C4A 106.5(3) . . ?
C3A Si1A C1 111.0(5) . . ?
C3A Si1A C4A 108.5(6) . . ?
C1 Si1B C2B 109.7(4) . . ?
C1 Si1B C3B 114.4(7) . . ?
C1 Si1B C4B 109.8(4) . . ?
C3B Si1B C2B 104.7(8) . . ?
C3B Si1B C4B 112.4(7) . . ?
C4B Si1B C2B 105.4(5) . . ?
C5 Si2 C1 113.53(9) . . ?
C6 Si2 C1 112.23(7) . . ?
C6 Si2 C5 105.52(9) . . ?
C7 Si2 C1 111.06(7) . . ?
C7 Si2 C5 104.43(9) . . ?
C7 Si2 C6 109.64(8) . . ?
C9 Si3 C8 111.71(7) . . ?
C9 Si3 C11 105.92(9) . . ?
C10 Si3 C8 111.15(7) . . ?
C10 Si3 C9 106.75(10) . . ?
C10 Si3 C11 106.48(9) . . ?
C11 Si3 C8 114.36(7) . . ?
C12 Si4 C8 113.16(6) . . ?
C12 Si4 C13 106.37(7) . . ?
C13 Si4 C8 109.27(7) . . ?
C14 Si4 C8 113.60(7) . . ?
C14 Si4 C12 106.26(8) . . ?
C14 Si4 C13 107.80(8) . . ?
P1 O1 Ga1 122.79(5) . . ?
S1A O2A Ga1 127.6(2) . . ?
S1B O2B Ga1 126.8(11) . . ?
Ga1 C1 H1A 104.6 . . ?
Ga1 C1 H1B 103.0 . . ?
Si1A C1 Ga1 112.59(17) . . ?
Si1A C1 H1A 104.6 . . ?
Si1B C1 Ga1 117.3(3) . . ?
Si1B C1 Si2 116.1(2) . . ?
Si1B C1 H1B 103.0 . . ?
Si2 C1 Ga1 111.89(7) . . ?
Si2 C1 Si1A 117.17(13) . . ?
Si2 C1 H1A 104.6 . . ?
Si2 C1 H1B 103.0 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1B C2B H2BA 109.5 . . ?
Si1B C2B H2BB 109.5 . . ?
Si1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si1B C3B H3BA 109.5 . . ?
Si1B C3B H3BB 109.5 . . ?
Si1B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si1A C4A H4AA 109.5 . . ?
Si1A C4A H4AB 109.5 . . ?
Si1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si1B C4B H4BA 109.5 . . ?
Si1B C4B H4BB 109.5 . . ?
Si1B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 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 . . ?
Ga1 C8 H8 100.9 . . ?
Si3 C8 Ga1 116.10(7) . . ?
Si3 C8 Si4 115.25(7) . . ?
Si3 C8 H8 100.9 . . ?
Si4 C8 Ga1 118.21(7) . . ?
Si4 C8 H8 100.9 . . ?
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 . . ?
C16 C15 P1 104.99(11) . . ?
C16 C15 C17 110.09(14) . . ?
C16 C15 C18 108.77(13) . . ?
C17 C15 P1 109.46(9) . . ?
C17 C15 C18 110.31(14) . . ?
C18 C15 P1 113.08(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 110.27(10) . . ?
C20 C19 C21 109.90(13) . . ?
C20 C19 C22 108.30(14) . . ?
C21 C19 P1 111.00(11) . . ?
C22 C19 P1 107.99(11) . . ?
C22 C19 C21 109.32(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
S1A P1 O1 Ga1 -2.47(8) . . . . ?
S1A P1 C15 C16 40.46(12) . . . . ?
S1A P1 C15 C17 158.60(11) . . . . ?
S1A P1 C15 C18 -77.98(13) . . . . ?
S1A P1 C19 C20 174.28(11) . . . . ?
S1A P1 C19 C21 52.25(13) . . . . ?
S1A P1 C19 C22 -67.57(12) . . . . ?
S1B P1 O1 Ga1 1.0(3) . . . . ?
S1B P1 C15 C16 38.4(3) . . . . ?
S1B P1 C15 C17 156.5(3) . . . . ?
S1B P1 C15 C18 -80.0(3) . . . . ?
S1B P1 C19 C20 173.1(3) . . . . ?
S1B P1 C19 C21 51.1(3) . . . . ?
S1B P1 C19 C22 -68.7(3) . . . . ?
P1 S1A O2A Ga1 -32.7(2) . . . . ?
P1 S1B O2B Ga1 -0.2(12) . . . . ?
O1 P1 C15 C16 -71.12(11) . . . . ?
O1 P1 C15 C17 47.02(12) . . . . ?
O1 P1 C15 C18 170.44(11) . . . . ?
O1 P1 C19 C20 -73.72(13) . . . . ?
O1 P1 C19 C21 164.26(11) . . . . ?
O1 P1 C19 C22 44.43(12) . . . . ?
O3A S1A O2A Ga1 72.5(3) . . . . ?
O3B S1B O2B Ga1 -120.2(10) . . . . ?
C2A Si1A C1 Ga1 169.5(3) . . . . ?
C2A Si1A C1 Si2 -58.7(3) . . . . ?
C2B Si1B C1 Ga1 162.4(5) . . . . ?
C2B Si1B C1 Si2 -61.6(5) . . . . ?
C3A Si1A C1 Ga1 50.1(5) . . . . ?
C3A Si1A C1 Si2 -178.0(5) . . . . ?
C3B Si1B C1 Ga1 45.2(8) . . . . ?
C3B Si1B C1 Si2 -178.8(7) . . . . ?
C4A Si1A C1 Ga1 -69.6(4) . . . . ?
C4A Si1A C1 Si2 62.2(4) . . . . ?
C4B Si1B C1 Ga1 -82.2(5) . . . . ?
C4B Si1B C1 Si2 53.8(5) . . . . ?
C5 Si2 C1 Ga1 178.36(9) . . . . ?
C5 Si2 C1 Si1A 46.2(2) . . . . ?
C5 Si2 C1 Si1B 40.1(3) . . . . ?
C6 Si2 C1 Ga1 58.80(10) . . . . ?
C6 Si2 C1 Si1A -73.38(19) . . . . ?
C6 Si2 C1 Si1B -79.4(3) . . . . ?
C7 Si2 C1 Ga1 -64.33(9) . . . . ?
C7 Si2 C1 Si1A 163.49(18) . . . . ?
C7 Si2 C1 Si1B 157.4(3) . . . . ?
C9 Si3 C8 Ga1 51.28(11) . . . . ?
C9 Si3 C8 Si4 -164.31(9) . . . . ?
C10 Si3 C8 Ga1 170.40(10) . . . . ?
C10 Si3 C8 Si4 -45.20(12) . . . . ?
C11 Si3 C8 Ga1 -69.01(10) . . . . ?
C11 Si3 C8 Si4 75.40(10) . . . . ?
C12 Si4 C8 Ga1 -18.68(10) . . . . ?
C12 Si4 C8 Si3 -162.29(7) . . . . ?
C13 Si4 C8 Ga1 -136.99(8) . . . . ?
C13 Si4 C8 Si3 79.40(9) . . . . ?
C14 Si4 C8 Ga1 102.61(9) . . . . ?
C14 Si4 C8 Si3 -41.01(10) . . . . ?
C15 P1 O1 Ga1 114.00(7) . . . . ?
C15 P1 C19 C20 50.57(13) . . . . ?
C15 P1 C19 C21 -71.46(13) . . . . ?
C15 P1 C19 C22 168.72(10) . . . . ?
C19 P1 O1 Ga1 -117.68(7) . . . . ?
C19 P1 C15 C16 162.97(10) . . . . ?
C19 P1 C15 C17 -78.89(12) . . . . ?
C19 P1 C15 C18 44.53(14) . . . . ?


_olex2_date_sample_data_collection 2024-11-19
_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 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.762


_vrf_PLAT910_GaOPxSO2            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Has to be expected if a beamstop is used.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlSPxCO2
_database_code_depnum_ccdc_archive 'CCDC 2503483'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was buth29

_audit_creation_date             2023-11-10
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H56 Al O2 P S Si4, 1.5(C6 H6)'
_chemical_formula_sum            'C32 H65 Al O2 P S Si4'
_chemical_formula_weight         684.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H56 Al O2 P S Si4'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1936(2)
_cell_length_b                   23.2523(3)
_cell_length_c                   15.3726(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.8720(10)
_cell_angle_gamma                90
_cell_volume                     4148.26(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30369
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.7410
_cell_measurement_theta_min      3.7050
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    2.553
_exptl_absorpt_correction_T_max  0.91504
_exptl_absorpt_correction_T_min  0.91504
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.93a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1492
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 -1 0.1019
0 2 1 0.0579
1 0 1 0.0970
-1 -2 -2 0.0990
1 -2 0 0.1126
1 2 2 0.0682
-1 2 0 0.1074
0 1 0 0.0709
0 -1 0 0.0991
-2 -1 0 0.1196
1 2 -1 0.0805
0 -2 1 0.0916
0 2 -1 0.0765
-1 -1 1 0.1045
2 0 -1 0.1081
1 2 -2 0.0779
-1 -2 2 0.0894
-1 0 2 0.0887
1 -2 1 0.0998
0 -1 2 0.0761
0 1 -2 0.0842
1 -1 -2 0.0974
0 0 -1 0.0828
0 -1 -1 0.0891
-3 -12 -3 0.1001
-3 -13 4 0.0923
-3 1 10 0.0675

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_size_rad          0.094
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
-2.0019 1.9988 -0.9979 0.0008 0.0642 0.3349
0.0011 2.0002 0.9989 -0.0314 -0.1644 0.0252
1.0015 0.0007 0.9984 -0.0161 -0.1143 -0.1548
-1.0026 -2.0009 -1.9973 0.0475 0.2787 0.1296
1.0004 -1.9995 -0.0005 0.0153 0.0501 -0.1801
1.0026 2.0009 1.9973 -0.0475 -0.2787 -0.1296
-1.0004 1.9995 0.0005 -0.0153 -0.0501 0.1801
0.0002 0.9999 -0.0002 0.0203 -0.0517 0.0360
-0.0002 -0.9999 0.0002 -0.0203 0.0517 -0.0360
-2.0017 -1.0005 0.0022 -0.1321 0.1586 0.1799
1.0004 1.9997 -1.0008 0.1684 -0.0960 0.0110
0.0004 -1.9994 0.9998 -0.1125 0.0426 -0.1189
-0.0004 1.9994 -0.9998 0.1125 -0.0426 0.1189
-1.0002 -0.9998 1.0005 -0.1481 0.0442 0.0251
2.0008 0.0002 -1.0013 0.1837 -0.0459 -0.1691
0.9996 1.9993 -2.0001 0.2404 -0.0351 0.0578
-0.9996 -1.9993 2.0001 -0.2404 0.0351 -0.0578
-0.9993 0.0005 1.9997 -0.1998 -0.0684 0.0143
1.0011 -1.9991 0.9988 -0.0567 -0.0108 -0.2269
0.0013 -0.9991 1.9989 -0.1642 -0.0701 -0.1297
-0.0013 0.9991 -1.9989 0.1642 0.0701 0.1297
0.9991 -1.0004 -1.9994 0.1795 0.1202 -0.0503
-0.0007 -0.0004 -0.9993 0.0720 0.0609 0.0468
-0.0009 -1.0003 -0.9991 0.0517 0.1127 0.0108
-3.0218 -12.0938 -3.2040 -0.1827 0.9824 0.0401
-3.0217 -13.0137 4.3334 -0.7445 0.5710 -0.3459
-3.0912 0.6893 9.9245 -0.8736 -0.4749 -0.1060

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            77529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.150
_diffrn_reflns_theta_min         3.569
_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 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -19.00   1.00    4.50    --  -41.83 -38.00  90.00   94
  2  ω    -68.00  28.00   1.00    4.50    --  -41.83  57.00 120.00   96
  3  ω    -82.00 -19.00   1.00    4.50    --  -41.83 -38.00-120.00   63
  4  ω    -86.00  -6.00   1.00    4.50    --  -41.83 125.00 120.00   80
  5  ω    -87.00  -6.00   1.00    4.50    --  -41.83 125.00 -60.00   81
  6  ω   -109.00 -19.00   1.00    4.50    --  -41.83 -38.00 -30.00   90
  7  ω    -35.00  31.00   1.00    4.50    --  -41.83  38.00 -90.00   66
  8  ω   -113.00 -24.00   1.00    4.50    --  -41.83 -38.00-180.00   89
  9  ω     10.00  39.00   1.00    4.50    --   41.83  80.00 -33.44   29
 10  ω     10.00  42.00   1.00    4.50    --   41.83  79.00  20.44   32
 11  ω     14.00  42.00   1.00    4.50    --   41.83  79.00 149.73   28
 12  ω      9.00  42.00   1.00    4.50    --   41.83  82.00-122.76   33
 13  ω      9.00  41.00   1.00    4.50    --   41.83  82.00  77.59   32
 14  ω     15.00  55.00   1.00    4.50    --   41.83  57.00 120.00   40
 15  ω    117.00 172.00   1.00   13.50    --  111.00  61.00 -90.00   55
 16  ω     83.00 109.00   1.00   13.50    --  111.00  61.00 -90.00   26
 17  ω     83.00 109.00   1.00   13.50    --  111.00  61.00-180.00   26
 18  ω    131.00 174.00   1.00   13.50    --  111.00  61.00 120.00   43
 19  ω    131.00 174.00   1.00   13.50    --  111.00  61.00-150.00   43
 20  ω    125.00 178.00   1.00   13.50    --  111.00  61.00  30.00   53
 21  ω     42.00 109.00   1.00   13.50    --  111.00-111.00   0.00   67
 22  ω     83.00 109.00   1.00   13.50    --  111.00  61.00-150.00   26
 23  ω     87.00 119.00   1.00   13.50    --  111.00  45.00  90.00   32
 24  ω     83.00 122.00   1.00   13.50    --  111.00  61.00 120.00   39
 25  ω     43.00 109.00   1.00   13.50    --  111.00-111.00  30.00   66
 26  ω     83.00 109.00   1.00   13.50    --  111.00  61.00-120.00   26
 27  ω    126.00 175.00   1.00   13.50    --  111.00  61.00-120.00   49
 28  ω     83.00 109.00   1.00   13.50    --  111.00  61.00 150.00   26
 29  ω    126.00 178.00   1.00   13.50    --  111.00  61.00 150.00   52
 30  ω     83.00 173.00   1.00   13.50    --  111.00  61.00  90.00   90
 31  ω     83.00 116.00   1.00   13.50    --  111.00  61.00 -30.00   33
 32  ω     83.00 110.00   1.00   13.50    --  111.00  61.00  30.00   27
 33  ω     87.00 121.00   1.00   13.50    --  111.00  45.00 -90.00   34
 34  ω     87.00 128.00   1.00   13.50    --  111.00  45.00-180.00   41
 35  ω    121.00 148.00   1.00   13.50    --  111.00  45.00 -30.00   27
 36  ω    122.00 178.00   1.00   13.50    --  111.00  61.00 -60.00   56
 37  ω     87.00 120.00   1.00   13.50    --  111.00  45.00 -30.00   33
 38  ω     88.00 140.00   1.00   13.50    --  111.00  45.00-150.00   52
 39  ω     87.00 133.00   1.00   13.50    --  111.00  45.00 150.00   46
 40  ω     48.00 109.00   1.00   13.50    --  111.00-111.00 -60.00   61
 41  ω     87.00 162.00   1.00   13.50    --  111.00  45.00   0.00   75
 42  ω     87.00 114.00   1.00   13.50    --  111.00  45.00 -60.00   27
 43  ω    115.00 142.00   1.00   13.50    --  111.00  45.00 -60.00   27
 44  ω     87.00 153.00   1.00   13.50    --  111.00  45.00 120.00   66
 45  ω     87.00 113.00   1.00   13.50    --  111.00  45.00  30.00   26
 46  ω    119.00 146.00   1.00   13.50    --  111.00  45.00  30.00   27
 47  ω     83.00 176.00   1.00   13.50    --  111.00  61.00   0.00   93
 48  ω     83.00 109.00   1.00   13.50    --  111.00  61.00 -60.00   26
 49  ω     40.00 108.00   1.00   13.50    --  111.00-111.00-120.00   68
 50  ω    127.00 154.00   1.00   13.50    --  111.00  45.00  60.00   27
 51  ω     87.00 114.00   1.00   13.50    --  111.00  45.00  60.00   27
 52  ω    140.00 176.00   1.00   13.50    --  111.00  61.00  60.00   36
 53  ω     45.00  98.00   1.00   13.50    --  111.00-111.00  60.00   53
 54  ω     43.00 109.00   1.00   13.50    --  111.00-111.00 150.00   66
 55  ω     83.00 109.00   1.00   13.50    --  111.00  61.00  60.00   26
 56  ω    123.00 175.00   1.00   13.50    --  111.00  61.00-180.00   52
 57  ω     39.00 109.00   1.00   13.50    --  111.00-111.00-150.00   70
 58  ω     54.00  89.00   1.00   13.50    --  111.00 -45.00  30.00   35
 59  ω    106.00 133.00   1.00   13.50    --  111.00 -45.00  30.00   27
 60  ω     46.00 109.00   1.00   13.50    --  111.00-111.00  90.00   63
 61  ω     45.00 109.00   1.00   13.50    --  111.00-111.00 -90.00   64
 62  ω     47.00  87.00   1.00   13.50    --  111.00-111.00 -30.00   40
 63  ω     87.00 137.00   1.00   13.50    --  111.00  45.00-120.00   50
;
_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      0.0557657000
_diffrn_orient_matrix_UB_12      0.0202637000
_diffrn_orient_matrix_UB_13      -0.0720678000
_diffrn_orient_matrix_UB_21      -0.0534119000
_diffrn_orient_matrix_UB_22      -0.0517507000
_diffrn_orient_matrix_UB_23      -0.0608899000
_diffrn_orient_matrix_UB_31      -0.1079382000
_diffrn_orient_matrix_UB_32      0.0360569000
_diffrn_orient_matrix_UB_33      -0.0468083000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7528
_reflns_number_total             8612
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.93a 64-bit (release 17-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.93a (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  (Sheldrick, 2015)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.048
_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)+(0.0780P)²+1.5320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          
'Disorder of one bis(trimethylsilyl)methyl group and the sulfur atom over two sites; ratio 67 (labelled "A"):33 (labelled "B").'
_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
C9A \\sim C34 \\sim C10B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C9A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
3. Rigid body (RIGU) restrains
 C9A, C10A, C11, C9B, C34, C10B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S1B)=Sof(Si3B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C13B)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C10B)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C8B)=Sof(H8B)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 1-FVAR(1)
 Sof(S1A)=Sof(Si3A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C8A(H8A), C8B(H8B)
5.b Me refined with riding coordinates:
 C9B(H9BA,H9BB,H9BC), C13B(H13D,H13E,H13F), C34(H34A,H34B,H34C), C10B(H10D,
 H10E,H10F), C14B(H14D,H14E,H14F)
5.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32)
5.d 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), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C14A(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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1B S 0.6294(3) 0.42876(13) 0.35267(18) 0.0253(5) Uani 0.331(4) 1 d . . P A 2
S1A S 0.66119(14) 0.44187(7) 0.35179(10) 0.0262(3) Uani 0.669(4) 1 d . . P A 1
P1 P 0.57184(4) 0.49696(2) 0.25873(3) 0.02736(11) Uani 1 1 d . . . . .
Si1 Si 0.61622(5) 0.28633(3) 0.09797(4) 0.04332(15) Uani 1 1 d . . . . .
Si2 Si 0.84018(4) 0.31453(2) 0.26002(3) 0.02836(12) Uani 1 1 d . . . . .
Si3A Si 0.55421(11) 0.27701(8) 0.42834(12) 0.0270(3) Uani 0.669(4) 1 d . . P A
1
Si4 Si 0.31762(4) 0.31385(2) 0.28356(3) 0.02679(12) Uani 1 1 d . . . . .
Si3B Si 0.5480(2) 0.25984(13) 0.4031(2) 0.0238(5) Uani 0.331(4) 1 d . . P A 2
Al1 Al 0.57102(4) 0.35698(2) 0.26024(3) 0.02705(13) Uani 1 1 d . . . . .
O1 O 0.48674(10) 0.40105(5) 0.16541(8) 0.0287(3) Uani 1 1 d . . . . .
O2 O 0.41170(13) 0.48254(6) 0.09533(10) 0.0414(3) Uani 1 1 d . . . . .
C1 C 0.67984(16) 0.30786(8) 0.22177(14) 0.0329(4) Uani 1 1 d . . . . .
H1 H 0.671029 0.270958 0.252367 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6273(3) 0.34383(14) 0.01705(17) 0.0668(8) Uani 1 1 d . . . . .
H2A H 0.599768 0.329084 -0.045646 0.100 Uiso 1 1 calc R U . . .
H2B H 0.707812 0.355926 0.031016 0.100 Uiso 1 1 calc R U . . .
H2C H 0.580040 0.376783 0.023106 0.100 Uiso 1 1 calc R U . . .
C3 C 0.6861(3) 0.21956(13) 0.0721(3) 0.0737(9) Uani 1 1 d . . . . .
H3A H 0.649619 0.208554 0.008150 0.111 Uiso 1 1 calc R U . . .
H3B H 0.677114 0.188367 0.112179 0.111 Uiso 1 1 calc R U . . .
H3C H 0.768320 0.226809 0.082268 0.111 Uiso 1 1 calc R U . . .
C4 C 0.4606(2) 0.26848(15) 0.0725(3) 0.0839(12) Uani 1 1 d . . . . .
H4A H 0.417526 0.303428 0.076559 0.126 Uiso 1 1 calc R U . . .
H4B H 0.451165 0.240149 0.116858 0.126 Uiso 1 1 calc R U . . .
H4C H 0.431306 0.252476 0.010708 0.126 Uiso 1 1 calc R U . . .
C5 C 0.90159(17) 0.34888(8) 0.17504(13) 0.0338(4) Uani 1 1 d . . . . .
H5A H 0.881164 0.325882 0.118922 0.051 Uiso 1 1 calc R U . . .
H5B H 0.985654 0.350981 0.200694 0.051 Uiso 1 1 calc R U . . .
H5C H 0.870108 0.387763 0.161027 0.051 Uiso 1 1 calc R U . . .
C6 C 0.90088(17) 0.35544(10) 0.36895(13) 0.0393(4) Uani 1 1 d . . . . .
H6A H 0.878366 0.395947 0.358916 0.059 Uiso 1 1 calc R U . . .
H6B H 0.985109 0.352455 0.388917 0.059 Uiso 1 1 calc R U . . .
H6C H 0.870976 0.339353 0.416096 0.059 Uiso 1 1 calc R U . . .
C7 C 0.9065(2) 0.24082(10) 0.2837(2) 0.0545(6) Uani 1 1 d . . . . .
H7A H 0.879141 0.221626 0.329931 0.082 Uiso 1 1 calc R U . . .
H7B H 0.990618 0.244341 0.306328 0.082 Uiso 1 1 calc R U . . .
H7C H 0.884320 0.218126 0.227297 0.082 Uiso 1 1 calc R U . . .
C8A C 0.4765(2) 0.32867(11) 0.33646(16) 0.0230(6) Uani 0.669(4) 1 d . . P A 1
H8A H 0.474168 0.363716 0.373538 0.028 Uiso 0.669(4) 1 calc R U P A 1
C9A C 0.5942(5) 0.20738(17) 0.3847(3) 0.0539(11) Uani 0.669(4) 1 d . . P A 1
H9AA H 0.528695 0.193158 0.334716 0.081 Uiso 0.669(4) 1 calc R U P A 1
H9AB H 0.614439 0.179052 0.434278 0.081 Uiso 0.669(4) 1 calc R U P A 1
H9AC H 0.660301 0.213491 0.362224 0.081 Uiso 0.669(4) 1 calc R U P A 1
C10A C 0.4726(2) 0.25760(14) 0.5099(2) 0.0375(7) Uani 0.669(4) 1 d . . P A 1
H10A H 0.455449 0.292594 0.538787 0.056 Uiso 0.669(4) 1 calc R U P A 1
H10B H 0.519330 0.231624 0.556941 0.056 Uiso 0.669(4) 1 calc R U P A 1
H10C H 0.400350 0.238453 0.476375 0.056 Uiso 0.669(4) 1 calc R U P A 1
C11 C 0.6883(4) 0.3124(2) 0.5008(3) 0.0471(11) Uani 0.669(4) 1 d . . P A 1
H11A H 0.740099 0.319511 0.464224 0.071 Uiso 0.669(4) 1 calc R U P A 1
H11B H 0.726656 0.287228 0.552330 0.071 Uiso 0.669(4) 1 calc R U P A 1
H11C H 0.668730 0.348971 0.523980 0.071 Uiso 0.669(4) 1 calc R U P A 1
C12 C 0.24629(16) 0.35432(9) 0.17572(13) 0.0366(4) Uani 1 1 d . . . . .
H12A H 0.263206 0.395433 0.185699 0.055 Uiso 1 1 calc R U . . .
H12B H 0.162792 0.348306 0.158143 0.055 Uiso 1 1 calc R U . . .
H12C H 0.275543 0.340414 0.126856 0.055 Uiso 1 1 calc R U . . .
C13A C 0.2418(3) 0.3396(2) 0.3650(3) 0.0492(10) Uani 0.669(4) 1 d . . P A 1
H13A H 0.273366 0.319891 0.423779 0.074 Uiso 0.669(4) 1 calc R U P A 1
H13B H 0.159334 0.331217 0.340046 0.074 Uiso 0.669(4) 1 calc R U P A 1
H13C H 0.253076 0.381159 0.373954 0.074 Uiso 0.669(4) 1 calc R U P A 1
C9B C 0.6532(8) 0.2055(4) 0.3870(5) 0.0417(17) Uani 0.331(4) 1 d . . P A 2
H9BA H 0.612923 0.177735 0.340129 0.062 Uiso 0.331(4) 1 calc R U P A 2
H9BB H 0.713026 0.225028 0.367554 0.062 Uiso 0.331(4) 1 calc R U P A 2
H9BC H 0.688776 0.185386 0.444759 0.062 Uiso 0.331(4) 1 calc R U P A 2
C14A C 0.2862(4) 0.23496(16) 0.2621(2) 0.0467(9) Uani 0.669(4) 1 d . . P A 1
H14A H 0.323003 0.220994 0.217664 0.070 Uiso 0.669(4) 1 calc R U P A 1
H14B H 0.202747 0.229125 0.237832 0.070 Uiso 0.669(4) 1 calc R U P A 1
H14C H 0.316551 0.213697 0.319495 0.070 Uiso 0.669(4) 1 calc R U P A 1
C15 C 0.47737(17) 0.54256(8) 0.30537(15) 0.0358(4) Uani 1 1 d . . . . .
C16 C 0.3891(2) 0.50212(9) 0.3246(2) 0.0527(6) Uani 1 1 d . . . . .
H16A H 0.342135 0.484657 0.267204 0.079 Uiso 1 1 calc R U . . .
H16B H 0.339256 0.523849 0.352051 0.079 Uiso 1 1 calc R U . . .
H16C H 0.429115 0.471856 0.366805 0.079 Uiso 1 1 calc R U . . .
C17 C 0.5502(2) 0.56974(12) 0.3961(2) 0.0612(7) Uani 1 1 d . . . . .
H17A H 0.591702 0.539456 0.437575 0.092 Uiso 1 1 calc R U . . .
H17B H 0.499602 0.590329 0.424202 0.092 Uiso 1 1 calc R U . . .
H17C H 0.605695 0.596731 0.384233 0.092 Uiso 1 1 calc R U . . .
C18 C 0.4153(2) 0.58961(11) 0.2386(2) 0.0585(7) Uani 1 1 d . . . . .
H18A H 0.471741 0.617512 0.230793 0.088 Uiso 1 1 calc R U . . .
H18B H 0.359715 0.609165 0.262900 0.088 Uiso 1 1 calc R U . . .
H18C H 0.374593 0.572245 0.179385 0.088 Uiso 1 1 calc R U . . .
C19 C 0.67824(17) 0.53452(9) 0.21371(15) 0.0398(4) Uani 1 1 d . . . . .
C20 C 0.7700(3) 0.56343(18) 0.2919(3) 0.0865(12) Uani 1 1 d . . . . .
H20A H 0.734689 0.594199 0.317700 0.130 Uiso 1 1 calc R U . . .
H20B H 0.829873 0.579725 0.268797 0.130 Uiso 1 1 calc R U . . .
H20C H 0.804612 0.534958 0.339385 0.130 Uiso 1 1 calc R U . . .
C21 C 0.6207(3) 0.57850(11) 0.1385(2) 0.0673(8) Uani 1 1 d . . . . .
H21A H 0.677464 0.592611 0.110278 0.101 Uiso 1 1 calc R U . . .
H21B H 0.591091 0.610841 0.165577 0.101 Uiso 1 1 calc R U . . .
H21C H 0.556890 0.560021 0.091969 0.101 Uiso 1 1 calc R U . . .
C22 C 0.7332(2) 0.48763(11) 0.17101(18) 0.0492(5) Uani 1 1 d . . . . .
H22A H 0.761660 0.456639 0.215412 0.074 Uiso 1 1 calc R U . . .
H22B H 0.797567 0.503995 0.153642 0.074 Uiso 1 1 calc R U . . .
H22C H 0.675629 0.472225 0.116601 0.074 Uiso 1 1 calc R U . . .
C23 C 0.47566(14) 0.45547(8) 0.15878(11) 0.0275(3) Uani 1 1 d . . . . .
C24 C 0.8988(3) 0.40664(15) 0.6546(4) 0.0907(13) Uani 1 1 d . . . . .
H24 H 0.888234 0.366628 0.642459 0.109 Uiso 1 1 calc R U . . .
C25 C 0.9185(2) 0.42668(13) 0.7423(2) 0.0648(7) Uani 1 1 d . . . . .
H25 H 0.920718 0.400859 0.790697 0.078 Uiso 1 1 calc R U . . .
C26 C 0.93443(19) 0.48345(12) 0.75838(15) 0.0472(5) Uani 1 1 d . . . . .
H26 H 0.948822 0.497592 0.818836 0.057 Uiso 1 1 calc R U . . .
C27 C 0.93029(19) 0.52090(11) 0.68939(17) 0.0475(5) Uani 1 1 d . . . . .
H27 H 0.941856 0.560790 0.702325 0.057 Uiso 1 1 calc R U . . .
C28 C 0.9097(2) 0.50181(16) 0.60169(18) 0.0675(8) Uani 1 1 d . . . . .
H28 H 0.906108 0.528168 0.553685 0.081 Uiso 1 1 calc R U . . .
C29 C 0.8944(3) 0.4444(2) 0.5841(2) 0.0897(13) Uani 1 1 d . . . . .
H29 H 0.880662 0.430349 0.523668 0.108 Uiso 1 1 calc R U . . .
C30 C 0.1027(2) 0.47145(13) 0.01360(15) 0.0571(7) Uani 1 1 d . . . . .
H30 H 0.173558 0.451713 0.022949 0.069 Uiso 1 1 calc R U . . .
C31 C 0.0991(2) 0.53019(13) 0.00776(15) 0.0569(7) Uani 1 1 d . . . . .
H31 H 0.167672 0.551253 0.013149 0.068 Uiso 1 1 calc R U . . .
C32 C -0.0039(3) 0.55880(12) -0.00595(16) 0.0567(7) Uani 1 1 d . . . . .
H32 H -0.006252 0.599573 -0.010089 0.068 Uiso 1 1 calc R U . . .
C13B C 0.3019(8) 0.3554(3) 0.3836(5) 0.0394(16) Uani 0.331(4) 1 d . . P A 2
H13D H 0.220214 0.363269 0.374461 0.059 Uiso 0.331(4) 1 calc R U P A 2
H13E H 0.333428 0.332831 0.439608 0.059 Uiso 0.331(4) 1 calc R U P A 2
H13F H 0.344012 0.391810 0.389129 0.059 Uiso 0.331(4) 1 calc R U P A 2
C34 C 0.6311(10) 0.3107(3) 0.4927(5) 0.048(2) Uani 0.331(4) 1 d . . P A 2
H34A H 0.579031 0.340057 0.503387 0.071 Uiso 0.331(4) 1 calc R U P A 2
H34B H 0.666860 0.289576 0.549483 0.071 Uiso 0.331(4) 1 calc R U P A 2
H34C H 0.691110 0.329218 0.472279 0.071 Uiso 0.331(4) 1 calc R U P A 2
C10B C 0.4549(6) 0.2172(3) 0.4572(4) 0.0415(16) Uani 0.331(4) 1 d . . P A 2
H10D H 0.408805 0.189525 0.412797 0.062 Uiso 0.331(4) 1 calc R U P A 2
H10E H 0.503816 0.196591 0.510615 0.062 Uiso 0.331(4) 1 calc R U P A 2
H10F H 0.403501 0.243356 0.476248 0.062 Uiso 0.331(4) 1 calc R U P A 2
C8B C 0.4679(4) 0.2967(2) 0.2936(3) 0.0195(11) Uani 0.331(4) 1 d . . P A 2
H8B H 0.460699 0.266056 0.246497 0.023 Uiso 0.331(4) 1 calc R U P A 2
C14B C 0.2253(7) 0.2471(3) 0.2679(5) 0.0415(15) Uani 0.331(4) 1 d . . P A 2
H14D H 0.145936 0.257941 0.262858 0.062 Uiso 0.331(4) 1 calc R U P A 2
H14E H 0.226570 0.227028 0.212162 0.062 Uiso 0.331(4) 1 calc R U P A 2
H14F H 0.255539 0.221594 0.320661 0.062 Uiso 0.331(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S1B P1 2.114(3) . ?
S1B Al1 2.166(3) . ?
S1A P1 1.9792(15) . ?
S1A Al1 2.4771(17) . ?
P1 C15 1.8634(18) . ?
P1 C19 1.864(2) . ?
P1 C23 1.8871(18) . ?
Si1 C1 1.889(2) . ?
Si1 C2 1.859(3) . ?
Si1 C3 1.872(3) . ?
Si1 C4 1.863(3) . ?
Si2 C1 1.8673(19) . ?
Si2 C5 1.8725(19) . ?
Si2 C6 1.870(2) . ?
Si2 C7 1.882(2) . ?
Si3A C8A 1.874(3) . ?
Si3A C9A 1.874(4) . ?
Si3A C10A 1.879(3) . ?
Si3A C11 1.864(5) . ?
Si4 C8A 1.889(2) . ?
Si4 C12 1.8723(19) . ?
Si4 C13A 1.868(4) . ?
Si4 C14A 1.882(3) . ?
Si4 C13B 1.875(7) . ?
Si4 C8B 1.835(5) . ?
Si4 C14B 1.890(7) . ?
Si3B C9B 1.870(8) . ?
Si3B C34 1.861(9) . ?
Si3B C10B 1.881(6) . ?
Si3B C8B 1.874(5) . ?
Al1 O1 1.8198(12) . ?
Al1 C1 1.9740(19) . ?
Al1 C8A 1.991(2) . ?
Al1 C8B 2.050(4) . ?
O1 C23 1.273(2) . ?
O2 C23 1.220(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 . ?
C8A H8A 1.0000 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A 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 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15 C16 1.525(3) . ?
C15 C17 1.541(3) . ?
C15 C18 1.532(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.524(3) . ?
C19 C21 1.542(4) . ?
C19 C22 1.529(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.376(6) . ?
C24 C29 1.382(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.346(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.361(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.368(4) . ?
C30 C32 1.368(4) 3_565 ?
C31 H31 0.9500 . ?
C31 C32 1.379(4) . ?
C32 H32 0.9500 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C8B H8B 1.0000 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?

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 S1B Al1 99.01(11) . . ?
P1 S1A Al1 93.16(6) . . ?
C15 P1 S1B 106.19(10) . . ?
C15 P1 S1A 111.00(8) . . ?
C15 P1 C19 117.32(9) . . ?
C15 P1 C23 107.52(9) . . ?
C19 P1 S1B 118.82(12) . . ?
C19 P1 S1A 106.27(9) . . ?
C19 P1 C23 105.46(8) . . ?
C23 P1 S1B 99.54(10) . . ?
C23 P1 S1A 108.93(7) . . ?
C2 Si1 C1 113.08(10) . . ?
C2 Si1 C3 108.83(16) . . ?
C2 Si1 C4 107.33(18) . . ?
C3 Si1 C1 111.17(13) . . ?
C4 Si1 C1 110.35(13) . . ?
C4 Si1 C3 105.76(14) . . ?
C1 Si2 C5 114.83(9) . . ?
C1 Si2 C6 114.38(9) . . ?
C1 Si2 C7 109.36(10) . . ?
C5 Si2 C7 106.47(10) . . ?
C6 Si2 C5 105.94(9) . . ?
C6 Si2 C7 105.15(11) . . ?
C8A Si3A C10A 114.07(13) . . ?
C9A Si3A C8A 114.25(18) . . ?
C9A Si3A C10A 106.3(2) . . ?
C11 Si3A C8A 108.40(17) . . ?
C11 Si3A C9A 108.6(2) . . ?
C11 Si3A C10A 104.75(19) . . ?
C12 Si4 C8A 115.21(9) . . ?
C12 Si4 C14A 108.67(13) . . ?
C12 Si4 C13B 109.3(2) . . ?
C12 Si4 C14B 101.8(2) . . ?
C13A Si4 C8A 107.82(16) . . ?
C13A Si4 C12 103.98(13) . . ?
C13A Si4 C14A 108.3(2) . . ?
C14A Si4 C8A 112.33(17) . . ?
C13B Si4 C14B 108.7(4) . . ?
C8B Si4 C12 111.36(15) . . ?
C8B Si4 C13B 113.2(3) . . ?
C8B Si4 C14B 111.9(3) . . ?
C9B Si3B C10B 103.6(4) . . ?
C9B Si3B C8B 112.3(3) . . ?
C34 Si3B C9B 106.7(4) . . ?
C34 Si3B C10B 105.9(4) . . ?
C34 Si3B C8B 112.9(3) . . ?
C8B Si3B C10B 114.8(3) . . ?
O1 Al1 S1B 94.75(9) . . ?
O1 Al1 S1A 92.84(5) . . ?
O1 Al1 C1 110.61(7) . . ?
O1 Al1 C8A 111.79(8) . . ?
O1 Al1 C8B 110.27(13) . . ?
C1 Al1 S1B 121.78(11) . . ?
C1 Al1 S1A 114.16(7) . . ?
C1 Al1 C8A 123.28(9) . . ?
C1 Al1 C8B 101.50(14) . . ?
C8A Al1 S1A 99.51(8) . . ?
C8B Al1 S1B 117.78(15) . . ?
C23 O1 Al1 130.06(11) . . ?
Si1 C1 Al1 110.44(10) . . ?
Si1 C1 H1 100.2 . . ?
Si2 C1 Si1 113.95(10) . . ?
Si2 C1 Al1 126.35(10) . . ?
Si2 C1 H1 100.2 . . ?
Al1 C1 H1 100.2 . . ?
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 . . ?
Si3A C8A Si4 114.96(13) . . ?
Si3A C8A Al1 113.92(12) . . ?
Si3A C8A H8A 100.9 . . ?
Si4 C8A Al1 120.63(12) . . ?
Si4 C8A H8A 100.9 . . ?
Al1 C8A H8A 100.9 . . ?
Si3A C9A H9AA 109.5 . . ?
Si3A C9A H9AB 109.5 . . ?
Si3A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si3A C10A H10A 109.5 . . ?
Si3A C10A H10B 109.5 . . ?
Si3A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si3A C11 H11A 109.5 . . ?
Si3A C11 H11B 109.5 . . ?
Si3A 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 C13A H13A 109.5 . . ?
Si4 C13A H13B 109.5 . . ?
Si4 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si3B C9B H9BA 109.5 . . ?
Si3B C9B H9BB 109.5 . . ?
Si3B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Si4 C14A H14A 109.5 . . ?
Si4 C14A H14B 109.5 . . ?
Si4 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16 C15 P1 106.26(13) . . ?
C16 C15 C17 108.8(2) . . ?
C16 C15 C18 109.69(19) . . ?
C17 C15 P1 109.21(14) . . ?
C18 C15 P1 112.67(15) . . ?
C18 C15 C17 110.0(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 109.90(18) . . ?
C20 C19 C21 110.7(3) . . ?
C20 C19 C22 109.9(2) . . ?
C21 C19 P1 112.36(15) . . ?
C22 C19 P1 105.79(15) . . ?
C22 C19 C21 108.1(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 P1 114.75(12) . . ?
O2 C23 P1 118.18(14) . . ?
O2 C23 O1 127.07(17) . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C29 120.4(3) . . ?
C29 C24 H24 119.8 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.5 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.7(3) . . ?
C28 C29 H29 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C30 H30 120.1 3_565 . ?
C32 C30 C31 119.9(2) 3_565 . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C32 C31 120.1(3) 3_565 . ?
C30 C32 H32 120.0 3_565 . ?
C31 C32 H32 120.0 . . ?
Si4 C13B H13D 109.5 . . ?
Si4 C13B H13E 109.5 . . ?
Si4 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si3B C34 H34A 109.5 . . ?
Si3B C34 H34B 109.5 . . ?
Si3B C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3B C10B H10D 109.5 . . ?
Si3B C10B H10E 109.5 . . ?
Si3B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
Si4 C8B Si3B 114.0(2) . . ?
Si4 C8B Al1 120.2(2) . . ?
Si4 C8B H8B 103.3 . . ?
Si3B C8B Al1 110.3(2) . . ?
Si3B C8B H8B 103.3 . . ?
Al1 C8B H8B 103.3 . . ?
Si4 C14B H14D 109.5 . . ?
Si4 C14B H14E 109.5 . . ?
Si4 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?

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
S1B P1 C15 C16 -52.1(2) . . . . ?
S1B P1 C15 C17 65.2(2) . . . . ?
S1B P1 C15 C18 -172.21(18) . . . . ?
S1B P1 C19 C20 -62.4(2) . . . . ?
S1B P1 C19 C21 173.81(18) . . . . ?
S1B P1 C19 C22 56.13(19) . . . . ?
S1B P1 C23 O1 -12.53(16) . . . . ?
S1B P1 C23 O2 168.32(16) . . . . ?
S1B Al1 O1 C23 3.69(17) . . . . ?
S1A P1 C15 C16 -65.29(18) . . . . ?
S1A P1 C15 C17 51.95(18) . . . . ?
S1A P1 C15 C18 174.57(16) . . . . ?
S1A P1 C19 C20 -57.3(2) . . . . ?
S1A P1 C19 C21 178.97(17) . . . . ?
S1A P1 C19 C22 61.28(17) . . . . ?
S1A P1 C23 O1 -2.62(15) . . . . ?
S1A P1 C23 O2 178.23(14) . . . . ?
S1A Al1 O1 C23 -5.72(15) . . . . ?
Al1 O1 C23 P1 6.2(2) . . . . ?
Al1 O1 C23 O2 -174.75(14) . . . . ?
C1 Al1 O1 C23 -122.89(15) . . . . ?
C2 Si1 C1 Si2 -69.68(15) . . . . ?
C2 Si1 C1 Al1 79.37(14) . . . . ?
C3 Si1 C1 Si2 53.08(16) . . . . ?
C3 Si1 C1 Al1 -157.87(13) . . . . ?
C4 Si1 C1 Si2 170.09(15) . . . . ?
C4 Si1 C1 Al1 -40.86(16) . . . . ?
C5 Si2 C1 Si1 40.38(13) . . . . ?
C5 Si2 C1 Al1 -102.87(13) . . . . ?
C6 Si2 C1 Si1 163.19(10) . . . . ?
C6 Si2 C1 Al1 19.95(16) . . . . ?
C7 Si2 C1 Si1 -79.20(14) . . . . ?
C7 Si2 C1 Al1 137.55(14) . . . . ?
C8A Al1 O1 C23 95.70(16) . . . . ?
C9A Si3A C8A Si4 80.3(3) . . . . ?
C9A Si3A C8A Al1 -65.0(3) . . . . ?
C10A Si3A C8A Si4 -42.3(2) . . . . ?
C10A Si3A C8A Al1 172.48(16) . . . . ?
C11 Si3A C8A Si4 -158.6(2) . . . . ?
C11 Si3A C8A Al1 56.2(2) . . . . ?
C12 Si4 C8A Si3A -167.09(13) . . . . ?
C12 Si4 C8A Al1 -24.40(18) . . . . ?
C12 Si4 C8B Si3B 176.7(2) . . . . ?
C12 Si4 C8B Al1 42.4(3) . . . . ?
C13A Si4 C8A Si3A 77.3(2) . . . . ?
C13A Si4 C8A Al1 -139.98(19) . . . . ?
C9B Si3B C8B Si4 144.7(4) . . . . ?
C9B Si3B C8B Al1 -76.6(4) . . . . ?
C14A Si4 C8A Si3A -41.9(2) . . . . ?
C14A Si4 C8A Al1 100.77(19) . . . . ?
C15 P1 C19 C20 67.5(2) . . . . ?
C15 P1 C19 C21 -56.2(2) . . . . ?
C15 P1 C19 C22 -173.90(15) . . . . ?
C15 P1 C23 O1 -122.99(13) . . . . ?
C15 P1 C23 O2 57.86(17) . . . . ?
C19 P1 C15 C16 172.30(16) . . . . ?
C19 P1 C15 C17 -70.46(19) . . . . ?
C19 P1 C15 C18 52.2(2) . . . . ?
C19 P1 C23 O1 111.08(14) . . . . ?
C19 P1 C23 O2 -68.07(17) . . . . ?
C23 P1 C15 C16 53.76(18) . . . . ?
C23 P1 C15 C17 171.01(16) . . . . ?
C23 P1 C15 C18 -66.38(18) . . . . ?
C23 P1 C19 C20 -172.8(2) . . . . ?
C23 P1 C19 C21 63.42(19) . . . . ?
C23 P1 C19 C22 -54.26(17) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C25 C24 C29 C28 0.1(5) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C28 C29 C24 0.6(5) . . . . ?
C29 C24 C25 C26 -0.7(5) . . . . ?
C30 C31 C32 C30 0.1(4) . . . 3_565 ?
C32 C30 C31 C32 -0.1(4) 3_565 . . . ?
C13B Si4 C8B Si3B 53.0(4) . . . . ?
C13B Si4 C8B Al1 -81.3(3) . . . . ?
C34 Si3B C8B Si4 -94.7(5) . . . . ?
C34 Si3B C8B Al1 44.1(5) . . . . ?
C10B Si3B C8B Si4 26.8(4) . . . . ?
C10B Si3B C8B Al1 165.5(3) . . . . ?
C8B Al1 O1 C23 125.6(2) . . . . ?
C14B Si4 C8B Si3B -70.2(4) . . . . ?
C14B Si4 C8B Al1 155.5(3) . . . . ?

_olex2_date_sample_data_collection 2023-11-07
_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 6.124
_oxdiff_exptl_absorpt_empirical_full_min 0.588
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GaSPxCS2
_database_code_depnum_ccdc_archive 'CCDC 2503486'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was buth43

_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H56 Ga P S3 Si4'
_chemical_formula_sum            'C23 H56 Ga P S3 Si4'
_chemical_formula_weight         641.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H56 Ga P S3 Si4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.7104(2)
_cell_length_b                   11.88290(10)
_cell_length_c                   28.2287(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.6200(10)
_cell_angle_gamma                90
_cell_volume                     6946.67(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    120122
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.9860
_cell_measurement_theta_min      3.4960
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 1 0.1059
-2 -1 0 0.0873
1 1 2 0.1223
1 0 -2 0.1790
-1 -1 0 0.1168
-1 0 2 0.1775
1 2 1 0.1053
-1 -1 2 0.1547
0 -2 -1 0.1834
-1 -2 2 0.1606
0 2 1 0.1232
-1 2 1 0.1378
0 -1 2 0.1742
1 -2 0 0.1936
0 1 -2 0.1705
1 -1 2 0.1651
-2 1 1 0.1437
2 -1 2 0.1591
2 -1 0 0.1875
-2 1 -2 0.1296
2 0 1 0.1054
-2 0 1 0.1241
0 0 1 0.1763
-28 -5 0 0.0732
5 8 33 0.1420
19 -3 -30 0.1597
-3 17 -4 0.1177
17 -3 32 0.1278
-26 3 -16 0.1002
16 3 32 0.1136
5 -5 -37 0.1841
-29 -1 -5 0.0712
22 9 14 0.1067

_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.21
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
1.0000 1.0000 1.0001 0.0001 0.0685 0.0264
-2.0000 -1.0000 -0.0000 -0.0092 -0.0900 0.0088
1.0000 1.0000 2.0001 0.0129 0.0695 0.0480
1.0000 0.0000 -2.0000 -0.0037 0.0204 -0.0568
-1.0000 -1.0000 -0.0000 0.0127 -0.0675 -0.0048
-1.0000 -0.0000 2.0000 0.0037 -0.0204 0.0568
1.0000 2.0000 1.0001 -0.0346 0.1135 0.0449
-1.0000 -1.0000 2.0000 0.0384 -0.0654 0.0383
-0.0000 -2.0000 -1.0001 0.0565 -0.0910 -0.0585
-1.0000 -2.0000 2.0000 0.0731 -0.1103 0.0199
0.0000 2.0000 1.0001 -0.0565 0.0910 0.0585
-1.0000 2.0000 1.0001 -0.0784 0.0685 0.0722
-0.0000 -1.0000 2.0000 0.0603 -0.0429 0.0247
1.0000 -2.0000 -0.0001 0.0913 -0.0674 -0.0506
0.0000 1.0000 -2.0000 -0.0603 0.0429 -0.0247
1.0000 -1.0000 2.0000 0.0822 -0.0204 0.0110
-2.0000 1.0000 1.0000 -0.0657 0.0010 0.0674
2.0000 -1.0000 2.0000 0.1042 0.0021 -0.0026
2.0000 -1.0000 -0.0000 0.0785 0.0001 -0.0458
-2.0000 1.0000 -2.0000 -0.1042 -0.0021 0.0026
2.0000 -0.0000 1.0000 0.0567 0.0461 -0.0057
-2.0000 0.0000 1.0000 -0.0310 -0.0440 0.0489
-0.0000 -0.0000 1.0000 0.0128 0.0010 0.0216
-27.5856 -5.4829 0.0929 -0.4134 -0.8672 0.2775
5.4707 8.4737 33.4260 0.2549 0.5389 0.8029
18.7367 -2.8953 -30.0349 0.1259 0.2602 -0.9573
-3.4697 16.5500 -3.8653 -0.6994 0.6620 0.2696
16.6361 -3.2484 31.5294 0.8816 0.2612 0.3930
-26.0503 2.8039 -16.2792 -0.8770 -0.4772 0.0563
15.8725 3.4924 32.1113 0.6387 0.5477 0.5405
4.9384 -5.2414 -37.2784 -0.1881 -0.1633 -0.9685
-28.8395 -1.0165 -5.2392 -0.6641 -0.7002 0.2620
21.7680 9.4326 13.8359 0.3276 0.9284 0.1754

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            323588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         3.413
_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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  42.00   1.00    8.00    --  -31.41  41.00 -98.00   98
  2  ω   -105.00  -6.00   1.00    8.00    --  -31.41 -41.00 107.00   99
  3  ω    -42.00  57.00   1.00    8.00    --   31.72 -41.00 107.00   99
  4  ω      7.00 105.00   1.00    8.00    --   31.72  41.00 -98.00   98
  5  ω    -56.00  43.00   1.00    8.00    --  -31.41  38.00  30.00   99
  6  ω   -106.00  -7.00   1.00    8.00    --  -31.41 -38.00  30.00   99
  7  ω   -105.00   0.00   1.00    8.00    --  -31.41 -71.00   9.07  105
  8  ω   -106.00  -7.00   1.00    8.00    --  -31.41 -38.00-120.00   99
  9  ω   -100.00 -16.00   1.00    8.00    --  -31.41 145.00 106.07   84
 10  ω   -106.00  -7.00   1.00    8.00    --  -31.41 -38.00  30.00   99
 11  ω      9.00  90.00   1.00    8.00    --   31.72-130.00 128.58   81
 12  ω     -7.00  19.00   1.00    8.00    --   31.72  96.00 171.48   26
 13  ω     -6.00  23.00   1.00    8.00    --   31.72  92.00 -56.24   29
 14  ω     37.00 119.00   1.00    8.00    --   31.72-178.00  30.00   82
 15  ω   -109.00 -24.00   1.00    8.00    --  -31.41 158.00-149.13   85
 16  ω   -119.00 -37.00   1.00    8.00    --  -31.41 178.00 -90.00   82
 17  ω   -120.00  57.00   1.00    8.00    --  -31.41   0.00-180.00  177
 18  ω     -7.00  19.00   1.00    8.00    --   31.72  96.00 -85.00   26
 19  ω     39.00 120.00   1.00    8.00    --   31.72 178.00 -30.00   81
 20  ω     -7.00  19.00   1.00    8.00    --   31.72  96.00-127.86   26
 21  ω     -7.00  19.00   1.00    8.00    --   31.72  96.00 144.09   26
 22  ω      0.00  36.00   1.00    8.00    --   31.72  73.00  -4.30   36
 23  ω      7.00 106.00   1.00    8.00    --   31.72  38.00 -60.00   99
 24  ω     -7.00  21.00   1.00    8.00    --   31.72  94.00  -0.17   28
 25  ω     -7.00  19.00   1.00    8.00    --   31.72  96.00-140.62   26
 26  ω   -120.00  57.00   1.00    8.00    --  -31.41   0.00-120.00  177
 27  ω   -120.00  57.00   1.00    8.00    --  -31.41   0.00 -90.00  177
 28  ω   -120.00  57.00   1.00    8.00    --  -31.41   0.00 -60.00  177
 29  ω   -120.00  57.00   1.00    8.00    --  -31.41   0.00 -30.00  177
 30  ω   -120.00  57.00   1.00    8.00    --  -31.41   0.00   0.00  177
 31  ω   -120.00  57.00   1.00    8.00    --  -31.41   0.00  30.00  177
 32  ω   -120.00  57.00   1.00    8.00    --  -31.41   0.00  60.00  177
 33  ω   -120.00  25.00   1.00    8.00    --  -31.41   0.00  90.00  145
 34  ω   -120.00  57.00   1.00    8.00    --  -31.41   0.00-150.00  177
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0219203000
_diffrn_orient_matrix_UB_12      -0.0346667000
_diffrn_orient_matrix_UB_13      0.0128251000
_diffrn_orient_matrix_UB_21      0.0225055000
_diffrn_orient_matrix_UB_22      0.0449594000
_diffrn_orient_matrix_UB_23      0.0010407000
_diffrn_orient_matrix_UB_31      -0.0136557000
_diffrn_orient_matrix_UB_32      0.0184669000
_diffrn_orient_matrix_UB_33      0.0215739000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9668
_reflns_number_total             10152
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.127a 64-bit (release 16-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_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)'
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         10152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.132
_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)+(0.0220P)²+10.7750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8)
2.b 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), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ga1 Ga 0.37094(2) 0.64471(2) 0.38067(2) 0.01085(4) Uani 1 1 d . . . . .
S1 S 0.27182(2) 0.74098(3) 0.39378(2) 0.01323(6) Uani 1 1 d . . . . .
S2 S 0.36606(2) 0.68018(3) 0.29736(2) 0.01531(6) Uani 1 1 d . . . . .
S3 S 0.27716(2) 0.78635(3) 0.22824(2) 0.01984(7) Uani 1 1 d . . . . .
P1 P 0.23571(2) 0.77652(3) 0.32893(2) 0.01198(6) Uani 1 1 d . . . . .
Si1 Si 0.50077(2) 0.80674(3) 0.37087(2) 0.01672(7) Uani 1 1 d . . . . .
Si2 Si 0.41702(2) 0.81383(3) 0.46503(2) 0.01357(7) Uani 1 1 d . . . . .
Si3 Si 0.43459(2) 0.39804(3) 0.37305(2) 0.01326(7) Uani 1 1 d . . . . .
Si4 Si 0.31106(2) 0.41475(3) 0.43646(2) 0.01717(7) Uani 1 1 d . . . . .
C1 C 0.44286(6) 0.73210(10) 0.41128(4) 0.0133(2) Uani 1 1 d . . . . .
H1 H 0.470414 0.671401 0.425403 0.016 Uiso 1 1 calc R U . . .
C2 C 0.56999(8) 0.87067(16) 0.40539(6) 0.0308(3) Uani 1 1 d . . . . .
H2A H 0.588187 0.814353 0.427098 0.046 Uiso 1 1 calc R U . . .
H2B H 0.554393 0.935222 0.423588 0.046 Uiso 1 1 calc R U . . .
H2C H 0.603393 0.895666 0.383425 0.046 Uiso 1 1 calc R U . . .
C3 C 0.53916(7) 0.70788(13) 0.32777(6) 0.0254(3) Uani 1 1 d . . . . .
H3A H 0.507274 0.685541 0.303655 0.038 Uiso 1 1 calc R U . . .
H3B H 0.554736 0.640924 0.344637 0.038 Uiso 1 1 calc R U . . .
H3C H 0.575540 0.745492 0.312500 0.038 Uiso 1 1 calc R U . . .
C4 C 0.46361(8) 0.92319(13) 0.33495(6) 0.0249(3) Uani 1 1 d . . . . .
H4A H 0.496446 0.956615 0.314548 0.037 Uiso 1 1 calc R U . . .
H4B H 0.446568 0.980916 0.356228 0.037 Uiso 1 1 calc R U . . .
H4C H 0.428390 0.892892 0.315302 0.037 Uiso 1 1 calc R U . . .
C5 C 0.38516(7) 0.95686(12) 0.44987(5) 0.0192(2) Uani 1 1 d . . . . .
H5A H 0.345866 0.949319 0.430472 0.029 Uiso 1 1 calc R U . . .
H5B H 0.417770 0.998592 0.432118 0.029 Uiso 1 1 calc R U . . .
H5C H 0.375157 0.997583 0.479072 0.029 Uiso 1 1 calc R U . . .
C6 C 0.35486(7) 0.73535(13) 0.49995(5) 0.0204(3) Uani 1 1 d . . . . .
H6A H 0.348148 0.773518 0.530278 0.031 Uiso 1 1 calc R U . . .
H6B H 0.369903 0.658346 0.505778 0.031 Uiso 1 1 calc R U . . .
H6C H 0.314090 0.733244 0.482026 0.031 Uiso 1 1 calc R U . . .
C7 C 0.48560(7) 0.83286(13) 0.50826(5) 0.0227(3) Uani 1 1 d . . . . .
H7A H 0.518061 0.882817 0.494522 0.034 Uiso 1 1 calc R U . . .
H7B H 0.505213 0.759595 0.515266 0.034 Uiso 1 1 calc R U . . .
H7C H 0.469345 0.866124 0.537578 0.034 Uiso 1 1 calc R U . . .
C8 C 0.35825(6) 0.47751(10) 0.38614(4) 0.0127(2) Uani 1 1 d . . . . .
H8 H 0.330389 0.460071 0.357935 0.015 Uiso 1 1 calc R U . . .
C9 C 0.46111(7) 0.42656(13) 0.31091(5) 0.0205(3) Uani 1 1 d . . . . .
H9A H 0.498031 0.378385 0.303426 0.031 Uiso 1 1 calc R U . . .
H9B H 0.473725 0.505724 0.307989 0.031 Uiso 1 1 calc R U . . .
H9C H 0.425453 0.410478 0.288836 0.031 Uiso 1 1 calc R U . . .
C10 C 0.50212(6) 0.43687(12) 0.41516(5) 0.0182(2) Uani 1 1 d . . . . .
H10A H 0.533819 0.375684 0.416400 0.027 Uiso 1 1 calc R U . . .
H10B H 0.484608 0.449266 0.446850 0.027 Uiso 1 1 calc R U . . .
H10C H 0.523079 0.505885 0.404152 0.027 Uiso 1 1 calc R U . . .
C11 C 0.42452(7) 0.24101(12) 0.37541(6) 0.0222(3) Uani 1 1 d . . . . .
H11A H 0.389598 0.218262 0.353743 0.033 Uiso 1 1 calc R U . . .
H11B H 0.413860 0.218238 0.407761 0.033 Uiso 1 1 calc R U . . .
H11C H 0.464832 0.204612 0.365943 0.033 Uiso 1 1 calc R U . . .
C12 C 0.36334(8) 0.38617(15) 0.48975(6) 0.0296(3) Uani 1 1 d . . . . .
H12A H 0.386241 0.455133 0.498892 0.044 Uiso 1 1 calc R U . . .
H12B H 0.394748 0.327339 0.482193 0.044 Uiso 1 1 calc R U . . .
H12C H 0.336354 0.361096 0.516034 0.044 Uiso 1 1 calc R U . . .
C13 C 0.27190(9) 0.27964(14) 0.41616(8) 0.0348(4) Uani 1 1 d . . . . .
H13A H 0.242241 0.252936 0.440533 0.052 Uiso 1 1 calc R U . . .
H13B H 0.305264 0.222702 0.410796 0.052 Uiso 1 1 calc R U . . .
H13C H 0.247847 0.293041 0.386615 0.052 Uiso 1 1 calc R U . . .
C14 C 0.24132(7) 0.49936(13) 0.45852(5) 0.0223(3) Uani 1 1 d . . . . .
H14A H 0.218879 0.456938 0.483152 0.033 Uiso 1 1 calc R U . . .
H14B H 0.211365 0.514885 0.432215 0.033 Uiso 1 1 calc R U . . .
H14C H 0.257199 0.570535 0.471752 0.033 Uiso 1 1 calc R U . . .
C15 C 0.16581(6) 0.67886(11) 0.31664(5) 0.0149(2) Uani 1 1 d . . . . .
C16 C 0.19457(7) 0.55943(11) 0.31748(5) 0.0191(2) Uani 1 1 d . . . . .
H16A H 0.227273 0.552806 0.292804 0.029 Uiso 1 1 calc R U . . .
H16B H 0.160192 0.504308 0.311647 0.029 Uiso 1 1 calc R U . . .
H16C H 0.214548 0.545127 0.348528 0.029 Uiso 1 1 calc R U . . .
C17 C 0.11703(7) 0.69131(13) 0.35695(5) 0.0214(3) Uani 1 1 d . . . . .
H17A H 0.139384 0.682467 0.387499 0.032 Uiso 1 1 calc R U . . .
H17B H 0.083572 0.633421 0.353721 0.032 Uiso 1 1 calc R U . . .
H17C H 0.097047 0.765985 0.355332 0.032 Uiso 1 1 calc R U . . .
C18 C 0.13071(8) 0.69658(13) 0.26923(5) 0.0246(3) Uani 1 1 d . . . . .
H18A H 0.109922 0.770672 0.269019 0.037 Uiso 1 1 calc R U . . .
H18B H 0.097867 0.637986 0.264914 0.037 Uiso 1 1 calc R U . . .
H18C H 0.161856 0.692431 0.243400 0.037 Uiso 1 1 calc R U . . .
C19 C 0.21639(6) 0.93121(11) 0.32924(5) 0.0150(2) Uani 1 1 d . . . . .
C20 C 0.18787(7) 0.96369(12) 0.37747(5) 0.0201(3) Uani 1 1 d . . . . .
H20A H 0.147911 0.921410 0.382540 0.030 Uiso 1 1 calc R U . . .
H20B H 0.178505 1.044525 0.377848 0.030 Uiso 1 1 calc R U . . .
H20C H 0.219039 0.945827 0.402737 0.030 Uiso 1 1 calc R U . . .
C21 C 0.16925(7) 0.96793(12) 0.29001(5) 0.0206(3) Uani 1 1 d . . . . .
H21A H 0.184464 0.940210 0.259394 0.031 Uiso 1 1 calc R U . . .
H21B H 0.166768 1.050271 0.289236 0.031 Uiso 1 1 calc R U . . .
H21C H 0.126369 0.936809 0.296289 0.031 Uiso 1 1 calc R U . . .
C22 C 0.28148(7) 0.99262(11) 0.32380(5) 0.0185(2) Uani 1 1 d . . . . .
H22A H 0.311862 0.966129 0.348210 0.028 Uiso 1 1 calc R U . . .
H22B H 0.274902 1.073839 0.327350 0.028 Uiso 1 1 calc R U . . .
H22C H 0.299033 0.976912 0.292387 0.028 Uiso 1 1 calc R U . . .
C23 C 0.29630(6) 0.74721(11) 0.28288(4) 0.0139(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ga1 S1 2.3825(3) . ?
Ga1 S2 2.3902(3) . ?
Ga1 C1 2.0038(12) . ?
Ga1 C8 2.0103(12) . ?
S1 P1 2.0149(4) . ?
S2 C23 1.6960(13) . ?
S3 C23 1.6549(13) . ?
P1 C15 1.8847(13) . ?
P1 C19 1.8811(13) . ?
P1 C23 1.8496(13) . ?
Si1 C1 1.8857(13) . ?
Si1 C2 1.8846(16) . ?
Si1 C3 1.8743(15) . ?
Si1 C4 1.8758(16) . ?
Si2 C1 1.8840(13) . ?
Si2 C5 1.8711(14) . ?
Si2 C6 1.8778(14) . ?
Si2 C7 1.8763(14) . ?
Si3 C8 1.8817(13) . ?
Si3 C9 1.8747(14) . ?
Si3 C10 1.8830(14) . ?
Si3 C11 1.8789(15) . ?
Si4 C8 1.8865(13) . ?
Si4 C12 1.8751(17) . ?
Si4 C13 1.8850(17) . ?
Si4 C14 1.8719(14) . ?
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 . ?
C15 C16 1.5392(18) . ?
C15 C17 1.5369(18) . ?
C15 C18 1.5305(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.5391(18) . ?
C19 C21 1.5320(18) . ?
C19 C22 1.5419(19) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
S1 Ga1 S2 92.342(11) . . ?
C1 Ga1 S1 108.77(4) . . ?
C1 Ga1 S2 110.87(4) . . ?
C1 Ga1 C8 125.18(5) . . ?
C8 Ga1 S1 110.42(4) . . ?
C8 Ga1 S2 104.23(4) . . ?
P1 S1 Ga1 105.752(16) . . ?
C23 S2 Ga1 110.29(4) . . ?
C15 P1 S1 108.37(4) . . ?
C19 P1 S1 106.10(4) . . ?
C19 P1 C15 116.08(6) . . ?
C23 P1 S1 110.55(4) . . ?
C23 P1 C15 106.27(6) . . ?
C23 P1 C19 109.47(6) . . ?
C2 Si1 C1 111.23(7) . . ?
C3 Si1 C1 112.02(6) . . ?
C3 Si1 C2 105.22(8) . . ?
C3 Si1 C4 106.62(7) . . ?
C4 Si1 C1 114.46(6) . . ?
C4 Si1 C2 106.71(8) . . ?
C5 Si2 C1 112.74(6) . . ?
C5 Si2 C6 109.22(7) . . ?
C5 Si2 C7 107.57(7) . . ?
C6 Si2 C1 111.66(6) . . ?
C7 Si2 C1 111.49(6) . . ?
C7 Si2 C6 103.70(7) . . ?
C8 Si3 C10 111.90(6) . . ?
C9 Si3 C8 110.38(6) . . ?
C9 Si3 C10 108.86(6) . . ?
C9 Si3 C11 104.26(7) . . ?
C11 Si3 C8 113.43(6) . . ?
C11 Si3 C10 107.64(7) . . ?
C12 Si4 C8 112.10(6) . . ?
C12 Si4 C13 109.41(9) . . ?
C13 Si4 C8 109.43(7) . . ?
C14 Si4 C8 116.49(6) . . ?
C14 Si4 C12 105.74(7) . . ?
C14 Si4 C13 103.16(7) . . ?
Ga1 C1 H1 102.5 . . ?
Si1 C1 Ga1 117.23(6) . . ?
Si1 C1 H1 102.5 . . ?
Si2 C1 Ga1 113.46(6) . . ?
Si2 C1 Si1 115.64(7) . . ?
Si2 C1 H1 102.5 . . ?
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 . . ?
Ga1 C8 H8 102.6 . . ?
Si3 C8 Ga1 111.72(6) . . ?
Si3 C8 Si4 113.12(6) . . ?
Si3 C8 H8 102.6 . . ?
Si4 C8 Ga1 121.19(6) . . ?
Si4 C8 H8 102.6 . . ?
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 . . ?
C16 C15 P1 105.58(9) . . ?
C17 C15 P1 108.30(9) . . ?
C17 C15 C16 109.55(11) . . ?
C18 C15 P1 115.65(10) . . ?
C18 C15 C16 108.69(11) . . ?
C18 C15 C17 108.93(11) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 109.45(9) . . ?
C20 C19 C22 108.28(11) . . ?
C21 C19 P1 114.13(9) . . ?
C21 C19 C20 108.69(11) . . ?
C21 C19 C22 110.13(11) . . ?
C22 C19 P1 106.01(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S2 C23 P1 120.11(7) . . ?
S3 C23 S2 123.47(8) . . ?
S3 C23 P1 116.40(7) . . ?

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
Ga1 S2 C23 S3 179.21(7) . . . . ?
Ga1 S2 C23 P1 -2.62(9) . . . . ?
S1 P1 C15 C16 -61.82(9) . . . . ?
S1 P1 C15 C17 55.45(10) . . . . ?
S1 P1 C15 C18 177.99(9) . . . . ?
S1 P1 C19 C20 -39.28(10) . . . . ?
S1 P1 C19 C21 -161.32(9) . . . . ?
S1 P1 C19 C22 77.30(9) . . . . ?
S1 P1 C23 S2 8.76(9) . . . . ?
S1 P1 C23 S3 -172.95(6) . . . . ?
C2 Si1 C1 Ga1 -173.72(8) . . . . ?
C2 Si1 C1 Si2 48.23(10) . . . . ?
C3 Si1 C1 Ga1 -56.28(9) . . . . ?
C3 Si1 C1 Si2 165.67(8) . . . . ?
C4 Si1 C1 Ga1 65.24(9) . . . . ?
C4 Si1 C1 Si2 -72.80(9) . . . . ?
C5 Si2 C1 Ga1 -87.26(8) . . . . ?
C5 Si2 C1 Si1 52.34(9) . . . . ?
C6 Si2 C1 Ga1 36.14(9) . . . . ?
C6 Si2 C1 Si1 175.75(7) . . . . ?
C7 Si2 C1 Ga1 151.62(7) . . . . ?
C7 Si2 C1 Si1 -68.77(9) . . . . ?
C9 Si3 C8 Ga1 -61.21(8) . . . . ?
C9 Si3 C8 Si4 157.88(7) . . . . ?
C10 Si3 C8 Ga1 60.19(8) . . . . ?
C10 Si3 C8 Si4 -80.73(8) . . . . ?
C11 Si3 C8 Ga1 -177.79(7) . . . . ?
C11 Si3 C8 Si4 41.29(9) . . . . ?
C12 Si4 C8 Ga1 -87.90(9) . . . . ?
C12 Si4 C8 Si3 48.89(9) . . . . ?
C13 Si4 C8 Ga1 150.53(8) . . . . ?
C13 Si4 C8 Si3 -72.69(9) . . . . ?
C14 Si4 C8 Ga1 34.07(10) . . . . ?
C14 Si4 C8 Si3 170.86(7) . . . . ?
C15 P1 C19 C20 81.14(10) . . . . ?
C15 P1 C19 C21 -40.90(12) . . . . ?
C15 P1 C19 C22 -162.28(8) . . . . ?
C15 P1 C23 S2 -108.63(8) . . . . ?
C15 P1 C23 S3 69.67(9) . . . . ?
C19 P1 C15 C16 178.98(8) . . . . ?
C19 P1 C15 C17 -63.75(11) . . . . ?
C19 P1 C15 C18 58.79(12) . . . . ?
C19 P1 C23 S2 125.29(8) . . . . ?
C19 P1 C23 S3 -56.41(9) . . . . ?
C23 P1 C15 C16 57.02(10) . . . . ?
C23 P1 C15 C17 174.28(9) . . . . ?
C23 P1 C15 C18 -63.18(11) . . . . ?
C23 P1 C19 C20 -158.60(9) . . . . ?
C23 P1 C19 C21 79.36(11) . . . . ?
C23 P1 C19 C22 -42.02(10) . . . . ?

_olex2_date_sample_data_collection 2024-07-02
_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 1.449
_oxdiff_exptl_absorpt_empirical_full_min 0.730
_vrf_PLAT910_GaSPxCS2            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Can be expected if a beamstop is used.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlSPxHBr
_database_code_depnum_ccdc_archive 'CCDC 2503481'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was butH58_Mo_sphere

_audit_creation_date             2025-02-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.01.22 svn.rc7346086 for OlexSys, GUI svn.r7128)
;
loop_
_audit_author_email
''
?
_chemical_formula_moiety         'C22 H57 Al Br P S Si4, 0.5[C6H6]'
_chemical_formula_sum            'C25 H60 Al Br P S Si4'
_chemical_formula_weight         643.022
_chemical_oxdiff_formula         'C25 H60 Al Br P S Si4'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.06458 0.05193 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Br -0.38188 2.46625 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.08275 0.07119 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.4899(3)
_cell_length_b                   12.8148(4)
_cell_length_c                   13.9414(4)
_cell_angle_alpha                97.116(2)
_cell_angle_beta                 92.578(2)
_cell_angle_gamma                115.830(3)
_cell_volume                     1822.14(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14826
_cell_measurement_temperature    100.00(16)
_cell_measurement_theta_max      34.0220
_cell_measurement_theta_min      1.9830
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.08675
_exptl_absorpt_correction_T_min  0.05158
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Spherical absorption correction
using equivalent radius and absorption coefficient.
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    1.172
_exptl_crystal_description       irregular
_exptl_crystal_F_000             691.036
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1459
0 0 1 0.0968
-1 2 -2 0.1900
1 2 -2 0.1676
-1 0 2 0.1291
1 0 -1 0.1032
-14 -2 0 0.0987
-2 0 -1 0.1073
1 0 1 0.0905
15 -9 7 0.1512
12 2 5 0.0814
-16 4 -2 0.1214
2 1 -1 0.1002
1 -2 2 0.2036
14 1 -1 0.0754
15 -3 0 0.0854
2 -15 12 0.2244
0 -1 -2 0.2693
1 -1 -2 0.2596
0 1 -2 0.1523

_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_crystal_size_rad          0.157
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
-0.0000 0.0000 -1.0000 -0.0217 0.0084 0.0460
0.0000 -0.0000 1.0000 0.0217 -0.0084 -0.0460
-1.0000 2.0000 -2.0000 -0.1334 0.0448 0.0308
1.0000 2.0000 -2.0000 -0.1539 -0.0917 0.0288
-1.0000 0.0000 2.0000 0.0537 0.0515 -0.0911
1.0000 -0.0000 -1.0000 -0.0320 -0.0599 0.0450
-13.6618 -1.8575 -0.0477 0.2319 0.9699 0.0740
-2.0000 0.0000 -1.0000 -0.0013 0.1448 0.0481
1.0000 -0.0000 1.0000 0.0115 -0.0766 -0.0471
14.6700 -9.3026 7.4196 0.4769 -0.8764 -0.0668
12.3875 2.2601 5.3836 -0.1230 -0.9356 -0.3309
-15.5782 4.0311 -1.6996 -0.0793 0.9964 -0.0314
2.0000 1.0000 -1.0000 -0.0923 -0.1482 0.0129
1.0000 -2.0000 2.0000 0.1334 -0.0448 -0.0308
14.0611 1.1979 -1.3195 -0.2326 -0.9725 0.0091
15.3940 -2.6412 -0.0025 -0.0254 -0.9975 0.0667
1.6835 -14.7903 12.3107 0.9910 0.0790 -0.1079
-0.0000 -1.0000 -2.0000 0.0066 0.0368 0.1232
1.0000 -1.0000 -2.0000 -0.0036 -0.0315 0.1222
-0.0000 1.0000 -2.0000 -0.0935 -0.0034 0.0609

_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47733
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9996
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.98
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  48.00   1.00    7.50    --   32.10 -57.00-120.00   85
  2  ω    -10.00  62.00   1.00    7.50    --   32.10 -99.00-180.00   72
  3  ω     12.00 101.00   1.00    7.50    --   32.10  57.00  30.00   89
  4  ω     -4.00  21.00   1.00    7.50    --   32.10  94.00 147.34   25
  5  ω      7.00 104.00   1.00    7.50    --   32.10  38.00 150.00   97
  6  ω     -9.00  70.00   1.00    7.50    --   32.10 -99.00   0.00   79
  7  ω     -7.00  19.00   1.00    7.50    --   32.10  96.00-161.65   26
  8  ω     -7.00  19.00   1.00    7.50    --   32.10  96.00 -23.24   26
  9  ω      2.00  42.00   1.00    7.50    --   32.10  77.00 -80.64   40
 10  ω    -35.00  62.00   1.00    7.50    --   32.10 -77.00  60.00   97
 11  ω    -13.00  31.00   1.00    7.50    --   32.10 -99.00-150.00   44
 12  ω     46.00  73.00   1.00    7.50    --   32.10 -99.00-150.00   27
 13  ω     -8.00  19.00   1.00    7.50    --   32.10  95.00  94.32   27
 14  ω   -101.00  -7.00   1.00    7.50    --  -32.25 -38.00 150.00   94
 15  ω   -105.00  10.00   1.00    7.50    --  -32.25 -19.00-120.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102390000
_diffrn_orient_matrix_UB_12      -0.0500802000
_diffrn_orient_matrix_UB_13      0.0217336000
_diffrn_orient_matrix_UB_21      -0.0682387000
_diffrn_orient_matrix_UB_22      -0.0200640000
_diffrn_orient_matrix_UB_23      -0.0083542000
_diffrn_orient_matrix_UB_31      -0.0010191000
_diffrn_orient_matrix_UB_32      -0.0311408000
_diffrn_orient_matrix_UB_33      -0.0460365000
_diffrn_oxdiff_digest_hkl        
;
43432106a5a03352bc6fe69fd1bb54573dec73
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                8080
_reflns_number_total             9414
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_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  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5538
_refine_diff_density_min         -0.4488
_refine_diff_density_rms         0.0775
_refine_ls_d_res_high            0.7400
_refine_ls_d_res_low             10.2783
_refine_ls_goodness_of_fit_ref   1.0304
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    89
_refine_ls_number_parameters     348
_refine_ls_number_reflns         9414
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.0257
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+0.1816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          
;
Disorder of the benzene molecule (C23-25) over two sites; ratio 70 (labelled "A"):30 (labelled "B").
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         r2SCAN
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2025-02-04_14-09-38
;
_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
C23A \\sim C23B \\sim C24A \\sim C24B \\sim C25A \\sim C25B: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
3. Rigid body (RIGU) restrains
 C23A, C23B, C24A, C24B, C25A, C25B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C25B)=Sof(H25B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=1-FVAR(1)
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1A), C8(H8)
5.b Aromatic/amide H refined with riding coordinates:
 C23A(H23A), C25B(H25B), C24A(H24A), C23B(H23B), C24B(H24B), C25A(H25A)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C14(H14A,H14B,H14C),
 C2(H2A,H2B,H2C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C),
  C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C13(H13A,H13B,
 H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         r2SCAN
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2025-02-04_13-13-06
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Br1 Br 0.492663(15) 0.660085(13) 0.062051(9) 0.02325(4) Uani 1.000000 . . . .
S1 S 0.43855(4) 0.56591(3) 0.30073(2) 0.02178(8) Uani 1.000000 . . . .
P1 P 0.39661(4) 0.41928(3) 0.20649(3) 0.01992(8) Uani 1.000000 . . . .
H1 H 0.4362(17) 0.4462(16) 0.1172(12) 0.042(5) Uiso 1.000000 . . . .
Si1 Si 0.18198(4) 0.73784(4) 0.13138(3) 0.02330(9) Uani 1.000000 . . . .
Si2 Si 0.29223(4) 0.81289(4) 0.35384(3) 0.02113(9) Uani 1.000000 . . . .
Si3 Si 0.67984(4) 0.98775(4) 0.20139(3) 0.02162(9) Uani 1.000000 . . . .
Si4 Si 0.76680(4) 0.84354(4) 0.32818(3) 0.02327(9) Uani 1.000000 . . . .
Al1 Al 0.46468(4) 0.73209(4) 0.21880(3) 0.01785(9) Uani 1.000000 . . . .
C1 C 0.29400(13) 0.73361(13) 0.23182(9) 0.0198(3) Uani 1.000000 . . . .
H1A H 0.23787(13) 0.64405(13) 0.24376(9) 0.0237(3) Uiso 1.000000 R . . .
C2 C 0.01553(15) 0.61509(15) 0.13435(12) 0.0321(4) Uani 1.000000 . . . .
H2A H -0.0539(2) 0.6242(6) 0.0859(6) 0.0481(5) Uiso 1.000000 GR . . .
H2B H 0.0166(3) 0.53209(15) 0.1117(8) 0.0481(5) Uiso 1.000000 GR . . .
H2C H -0.0115(5) 0.6186(6) 0.2072(2) 0.0481(5) Uiso 1.000000 GR . . .
C3 C 0.22147(16) 0.71275(16) 0.00384(11) 0.0336(4) Uani 1.000000 . . . .
H3A H 0.3149(5) 0.7817(6) -0.0049(3) 0.0503(6) Uiso 1.000000 GR . . .
H3B H 0.2241(11) 0.6293(5) -0.0098(3) 0.0503(6) Uiso 1.000000 GR . . .
H3C H 0.1480(6) 0.7129(10) -0.04688(11) 0.0503(6) Uiso 1.000000 GR . . .
C4 C 0.16610(17) 0.87915(15) 0.14206(12) 0.0340(4) Uani 1.000000 . . . .
H4A H 0.2584(3) 0.9503(2) 0.1343(8) 0.0511(6) Uiso 1.000000 GR . . .
H4B H 0.0941(8) 0.8715(4) 0.0858(5) 0.0511(6) Uiso 1.000000 GR . . .
H4C H 0.1367(10) 0.8964(5) 0.2122(3) 0.0511(6) Uiso 1.000000 GR . . .
C5 C 0.12337(15) 0.77427(16) 0.38651(12) 0.0328(4) Uani 1.000000 . . . .
H5A H 0.0740(4) 0.8029(9) 0.3361(5) 0.0492(6) Uiso 1.000000 GR . . .
H5B H 0.0707(4) 0.68058(19) 0.3831(8) 0.0492(6) Uiso 1.000000 GR . . .
H5C H 0.12836(15) 0.8171(8) 0.4591(3) 0.0492(6) Uiso 1.000000 GR . . .
C6 C 0.37806(16) 0.97737(14) 0.36541(11) 0.0307(4) Uani 1.000000 . . . .
H6A H 0.4773(3) 1.00443(15) 0.3502(8) 0.0461(5) Uiso 1.000000 GR . . .
H6B H 0.3293(6) 1.00589(16) 0.3144(5) 0.0461(5) Uiso 1.000000 GR . . .
H6C H 0.3768(9) 1.01605(14) 0.4382(2) 0.0461(5) Uiso 1.000000 GR . . .
C7 C 0.37140(15) 0.76927(15) 0.45181(10) 0.0267(3) Uani 1.000000 . . . .
H7A H 0.3229(7) 0.67534(17) 0.4482(5) 0.0400(5) Uiso 1.000000 GR . . .
H7B H 0.4723(3) 0.7965(8) 0.4416(4) 0.0400(5) Uiso 1.000000 GR . . .
H7C H 0.3645(9) 0.8109(7) 0.52186(11) 0.0400(5) Uiso 1.000000 GR . . .
C8 C 0.62860(13) 0.86911(12) 0.27906(9) 0.0190(3) Uani 1.000000 . . . .
H8 H 0.60036(13) 0.90578(12) 0.34288(9) 0.0228(3) Uiso 1.000000 R . . .
C9 C 0.79698(17) 0.98000(15) 0.11477(12) 0.0358(4) Uani 1.000000 . . . .
H9A H 0.8865(5) 0.9951(10) 0.15520(12) 0.0537(6) Uiso 1.000000 GR . . .
H9B H 0.7554(5) 0.8944(4) 0.0706(6) 0.0537(6) Uiso 1.000000 GR . . .
H9C H 0.8163(9) 1.0460(7) 0.0688(6) 0.0537(6) Uiso 1.000000 GR . . .
C10 C 0.53753(16) 0.97983(14) 0.12437(11) 0.0321(4) Uani 1.000000 . . . .
H10A H 0.4996(7) 0.9019(5) 0.0704(5) 0.0482(6) Uiso 1.000000 GR . . .
H10B H 0.4629(5) 0.9770(10) 0.16958(17) 0.0482(6) Uiso 1.000000 GR . . .
H10C H 0.5682(3) 1.0561(5) 0.0889(7) 0.0482(6) Uiso 1.000000 GR . . .
C11 C 0.75537(15) 1.13796(13) 0.27746(11) 0.0290(3) Uani 1.000000 . . . .
H11A H 0.6855(4) 1.1474(4) 0.3223(6) 0.0434(5) Uiso 1.000000 GR . . .
H11B H 0.8393(6) 1.1488(4) 0.3230(6) 0.0434(5) Uiso 1.000000 GR . . .
H11C H 0.7845(9) 1.20374(14) 0.23059(11) 0.0434(5) Uiso 1.000000 GR . . .
C12 C 0.80572(16) 0.74931(16) 0.23425(12) 0.0346(4) Uani 1.000000 . . . .
H12A H 0.71668(16) 0.6794(6) 0.1967(6) 0.0519(6) Uiso 1.000000 GR . . .
H12B H 0.8614(10) 0.8018(3) 0.1829(5) 0.0519(6) Uiso 1.000000 GR . . .
H12C H 0.8614(10) 0.7125(8) 0.26910(15) 0.0519(6) Uiso 1.000000 GR . . .
C13 C 0.73294(16) 0.77687(16) 0.44264(11) 0.0343(4) Uani 1.000000 . . . .
H13A H 0.7156(11) 0.8343(5) 0.4971(3) 0.0514(6) Uiso 1.000000 GR . . .
H13B H 0.6483(7) 0.6930(5) 0.4276(2) 0.0514(6) Uiso 1.000000 GR . . .
H13C H 0.8154(5) 0.7652(10) 0.4688(5) 0.0514(6) Uiso 1.000000 GR . . .
C14 C 0.92140(15) 0.98324(15) 0.36691(12) 0.0343(4) Uani 1.000000 . . . .
H14A H 0.9528(6) 1.0269(5) 0.3050(2) 0.0515(6) Uiso 1.000000 GR . . .
H14B H 0.9038(3) 1.0400(5) 0.4218(6) 0.0515(6) Uiso 1.000000 GR . . .
H14C H 0.9959(4) 0.96257(17) 0.3961(8) 0.0515(6) Uiso 1.000000 GR . . .
C15 C 0.49676(16) 0.34950(14) 0.24776(11) 0.0285(3) Uani 1.000000 . . . .
C16 C 0.63634(17) 0.43018(17) 0.22919(14) 0.0403(4) Uani 1.000000 . . . .
H16A H 0.6989(3) 0.3901(5) 0.2443(9) 0.0604(6) Uiso 1.000000 GR . . .
H16B H 0.6372(3) 0.4433(9) 0.1543(3) 0.0604(6) Uiso 1.000000 GR . . .
H16C H 0.6706(5) 0.5136(4) 0.2759(7) 0.0604(6) Uiso 1.000000 GR . . .
C17 C 0.4916(2) 0.34133(17) 0.35624(12) 0.0413(4) Uani 1.000000 . . . .
H17A H 0.3932(3) 0.2866(9) 0.36895(18) 0.0619(7) Uiso 1.000000 GR . . .
H17B H 0.5539(10) 0.3037(10) 0.3787(2) 0.0619(7) Uiso 1.000000 GR . . .
H17C H 0.5242(12) 0.4279(2) 0.39734(14) 0.0619(7) Uiso 1.000000 GR . . .
C18 C 0.45532(19) 0.22767(15) 0.18865(12) 0.0370(4) Uani 1.000000 . . . .
H18A H 0.5238(6) 0.1951(5) 0.2078(6) 0.0555(6) Uiso 1.000000 GR . . .
H18B H 0.3600(5) 0.1687(3) 0.2043(7) 0.0555(6) Uiso 1.000000 GR . . .
H18C H 0.4530(11) 0.2335(2) 0.11224(13) 0.0555(6) Uiso 1.000000 GR . . .
C19 C 0.21965(15) 0.32278(14) 0.18070(11) 0.0283(3) Uani 1.000000 . . . .
C20 C 0.19155(17) 0.23555(16) 0.08714(13) 0.0405(4) Uani 1.000000 . . . .
H20A H 0.2333(11) 0.28273(17) 0.0289(2) 0.0608(7) Uiso 1.000000 GR . . .
H20B H 0.2336(10) 0.1769(7) 0.0978(3) 0.0608(7) Uiso 1.000000 GR . . .
H20C H 0.08794(17) 0.1857(8) 0.0689(5) 0.0608(7) Uiso 1.000000 GR . . .
C21 C 0.16694(18) 0.25833(16) 0.26649(13) 0.0422(5) Uani 1.000000 . . . .
H21A H 0.2036(10) 0.1946(8) 0.2717(6) 0.0633(7) Uiso 1.000000 GR . . .
H21B H 0.1980(10) 0.3207(2) 0.33281(19) 0.0633(7) Uiso 1.000000 GR . . .
H21C H 0.06224(18) 0.2144(9) 0.2551(5) 0.0633(7) Uiso 1.000000 GR . . .
C22 C 0.15489(16) 0.40259(16) 0.16598(13) 0.0367(4) Uani 1.000000 . . . .
H22A H 0.1678(9) 0.4597(7) 0.2332(2) 0.0551(6) Uiso 1.000000 GR . . .
H22B H 0.1988(7) 0.4546(7) 0.1108(6) 0.0551(6) Uiso 1.000000 GR . . .
H22C H 0.0526(2) 0.34961(16) 0.1435(8) 0.0551(6) Uiso 1.000000 GR . . .
C23A C -0.0103(4) 0.5772(3) 0.5746(3) 0.0457(5) Uani 0.705(6) . U P 1
H23A H -0.0187(4) 0.6366(3) 0.6331(3) 0.0549(6) Uiso 0.705(6) R . P 1
C23B C 0.0287(10) 0.5600(7) 0.5924(7) 0.0461(6) Uani 0.295(6) . U P 2
H23B H 0.0510(10) 0.6078(7) 0.6659(7) 0.0554(7) Uiso 0.295(6) R . P 2
C24A C 0.1024(4) 0.5618(3) 0.5724(3) 0.0461(5) Uani 0.705(6) . U P 1
H24A H 0.1830(4) 0.6109(3) 0.6285(3) 0.0554(6) Uiso 0.705(6) R . P 1
C24B C 0.1181(8) 0.5282(9) 0.5537(7) 0.0464(5) Uani 0.295(6) . U P 2
H24B H 0.2091(8) 0.5509(9) 0.5966(7) 0.0557(6) Uiso 0.295(6) R . P 2
C25A C 0.1113(3) 0.4842(3) 0.4990(3) 0.0468(5) Uani 0.705(6) . U P 1
H25A H 0.1983(3) 0.4710(3) 0.4988(3) 0.0562(6) Uiso 0.705(6) R . P 1
C25B C 0.0932(9) 0.4677(8) 0.4609(7) 0.0465(6) Uani 0.295(6) . U P 2
H25B H 0.1630(9) 0.4420(8) 0.4293(7) 0.0559(7) Uiso 0.295(6) R . P 2


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
Br1 Al1 2.3564(4) . ?
S1 P1 2.0078(5) . ?
S1 Al1 2.4507(6) . ?
P1 H1 1.377(17) . ?
P1 C15 1.8491(17) . ?
P1 C19 1.8508(16) . ?
Si1 C1 1.8809(14) . ?
Si1 C2 1.8802(16) . ?
Si1 C3 1.8785(16) . ?
Si1 C4 1.8864(18) . ?
Si2 C1 1.8761(14) . ?
Si2 C5 1.8749(16) . ?
Si2 C6 1.8792(17) . ?
Si2 C7 1.8777(16) . ?
Si3 C8 1.8751(14) . ?
Si3 C9 1.8742(16) . ?
Si3 C10 1.8728(17) . ?
Si3 C11 1.8812(15) . ?
Si4 C8 1.8731(15) . ?
Si4 C12 1.8720(17) . ?
Si4 C13 1.8792(16) . ?
Si4 C14 1.8855(16) . ?
Al1 C1 1.9858(15) . ?
Al1 C8 1.9867(14) . ?
C1 H1A 1.0830 . ?
C2 H2A 1.0770 . ?
C2 H2B 1.0770 . ?
C2 H2C 1.0770 . ?
C3 H3A 1.0770 . ?
C3 H3B 1.0770 . ?
C3 H3C 1.0770 . ?
C4 H4A 1.0770 . ?
C4 H4B 1.0770 . ?
C4 H4C 1.0770 . ?
C5 H5A 1.0770 . ?
C5 H5B 1.0770 . ?
C5 H5C 1.0770 . ?
C6 H6A 1.0770 . ?
C6 H6B 1.0770 . ?
C6 H6C 1.0770 . ?
C7 H7A 1.0770 . ?
C7 H7B 1.0770 . ?
C7 H7C 1.0770 . ?
C8 H8 1.0830 . ?
C9 H9A 1.0770 . ?
C9 H9B 1.0770 . ?
C9 H9C 1.0770 . ?
C10 H10A 1.0770 . ?
C10 H10B 1.0770 . ?
C10 H10C 1.0770 . ?
C11 H11A 1.0770 . ?
C11 H11B 1.0770 . ?
C11 H11C 1.0770 . ?
C12 H12A 1.0770 . ?
C12 H12B 1.0770 . ?
C12 H12C 1.0770 . ?
C13 H13A 1.0770 . ?
C13 H13B 1.0770 . ?
C13 H13C 1.0770 . ?
C14 H14A 1.0770 . ?
C14 H14B 1.0770 . ?
C14 H14C 1.0770 . ?
C15 C16 1.538(2) . ?
C15 C17 1.531(2) . ?
C15 C18 1.530(2) . ?
C16 H16A 1.0770 . ?
C16 H16B 1.0770 . ?
C16 H16C 1.0770 . ?
C17 H17A 1.0770 . ?
C17 H17B 1.0770 . ?
C17 H17C 1.0770 . ?
C18 H18A 1.0770 . ?
C18 H18B 1.0770 . ?
C18 H18C 1.0770 . ?
C19 C20 1.530(2) . ?
C19 C21 1.534(2) . ?
C19 C22 1.531(2) . ?
C20 H20A 1.0770 . ?
C20 H20B 1.0770 . ?
C20 H20C 1.0770 . ?
C21 H21A 1.0770 . ?
C21 H21B 1.0770 . ?
C21 H21C 1.0770 . ?
C22 H22A 1.0770 . ?
C22 H22B 1.0770 . ?
C22 H22C 1.0770 . ?
C23A H23A 1.0830 . ?
C23A C24A 1.393(5) . ?
C23A C25A 1.385(4) 2_566 ?
C23B H23B 1.0830 . ?
C23B C24B 1.368(11) . ?
C23B C25B 1.431(12) 2_566 ?
C24A H24A 1.0830 . ?
C24A C25A 1.375(4) . ?
C24B H24B 1.0830 . ?
C24B C25B 1.371(10) . ?
C25A H25A 1.0830 . ?
C25B H25B 1.0830 . ?

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
Al1 S1 P1 112.45(2) . . ?
H1 P1 S1 110.8(8) . . ?
C15 P1 S1 108.74(5) . . ?
C15 P1 H1 103.7(8) . . ?
C19 P1 S1 112.78(5) . . ?
C19 P1 H1 104.4(7) . . ?
C19 P1 C15 115.87(8) . . ?
C2 Si1 C1 107.95(7) . . ?
C3 Si1 C1 116.54(7) . . ?
C3 Si1 C2 104.62(7) . . ?
C4 Si1 C1 114.20(7) . . ?
C4 Si1 C2 107.67(8) . . ?
C4 Si1 C3 105.15(8) . . ?
C5 Si2 C1 112.78(7) . . ?
C6 Si2 C1 114.07(7) . . ?
C6 Si2 C5 106.55(8) . . ?
C7 Si2 C1 110.04(7) . . ?
C7 Si2 C5 105.26(7) . . ?
C7 Si2 C6 107.63(7) . . ?
C9 Si3 C8 113.38(7) . . ?
C10 Si3 C8 111.60(7) . . ?
C10 Si3 C9 105.83(8) . . ?
C11 Si3 C8 111.50(7) . . ?
C11 Si3 C9 108.37(7) . . ?
C11 Si3 C10 105.71(8) . . ?
C12 Si4 C8 110.66(7) . . ?
C13 Si4 C8 112.12(7) . . ?
C13 Si4 C12 110.38(9) . . ?
C14 Si4 C8 113.27(7) . . ?
C14 Si4 C12 106.86(8) . . ?
C14 Si4 C13 103.20(7) . . ?
S1 Al1 Br1 99.388(18) . . ?
C1 Al1 Br1 115.38(4) . . ?
C1 Al1 S1 100.83(5) . . ?
C8 Al1 Br1 109.92(4) . . ?
C8 Al1 S1 107.70(5) . . ?
C8 Al1 C1 120.55(6) . . ?
Si2 C1 Si1 114.59(8) . . ?
Al1 C1 Si1 126.42(7) . . ?
Al1 C1 Si2 111.41(7) . . ?
H1A C1 Si1 99.17(5) . . ?
H1A C1 Si2 99.17(5) . . ?
H1A C1 Al1 99.17(4) . . ?
H2A C2 Si1 109.5 . . ?
H2B C2 Si1 109.5 . . ?
H2B C2 H2A 109.5 . . ?
H2C C2 Si1 109.5 . . ?
H2C C2 H2A 109.5 . . ?
H2C C2 H2B 109.5 . . ?
H3A C3 Si1 109.5 . . ?
H3B C3 Si1 109.5 . . ?
H3B C3 H3A 109.5 . . ?
H3C C3 Si1 109.5 . . ?
H3C C3 H3A 109.5 . . ?
H3C C3 H3B 109.5 . . ?
H4A C4 Si1 109.5 . . ?
H4B C4 Si1 109.5 . . ?
H4B C4 H4A 109.5 . . ?
H4C C4 Si1 109.5 . . ?
H4C C4 H4A 109.5 . . ?
H4C C4 H4B 109.5 . . ?
H5A C5 Si2 109.5 . . ?
H5B C5 Si2 109.5 . . ?
H5B C5 H5A 109.5 . . ?
H5C C5 Si2 109.5 . . ?
H5C C5 H5A 109.5 . . ?
H5C C5 H5B 109.5 . . ?
H6A C6 Si2 109.5 . . ?
H6B C6 Si2 109.5 . . ?
H6B C6 H6A 109.5 . . ?
H6C C6 Si2 109.5 . . ?
H6C C6 H6A 109.5 . . ?
H6C C6 H6B 109.5 . . ?
H7A C7 Si2 109.5 . . ?
H7B C7 Si2 109.5 . . ?
H7B C7 H7A 109.5 . . ?
H7C C7 Si2 109.5 . . ?
H7C C7 H7A 109.5 . . ?
H7C C7 H7B 109.5 . . ?
Si4 C8 Si3 113.25(7) . . ?
Al1 C8 Si3 110.71(7) . . ?
Al1 C8 Si4 119.14(8) . . ?
H8 C8 Si3 103.95(4) . . ?
H8 C8 Si4 103.95(4) . . ?
H8 C8 Al1 103.95(4) . . ?
H9A C9 Si3 109.5 . . ?
H9B C9 Si3 109.5 . . ?
H9B C9 H9A 109.5 . . ?
H9C C9 Si3 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9C C9 H9B 109.5 . . ?
H10A C10 Si3 109.5 . . ?
H10B C10 Si3 109.5 . . ?
H10B C10 H10A 109.5 . . ?
H10C C10 Si3 109.5 . . ?
H10C C10 H10A 109.5 . . ?
H10C C10 H10B 109.5 . . ?
H11A C11 Si3 109.5 . . ?
H11B C11 Si3 109.5 . . ?
H11B C11 H11A 109.5 . . ?
H11C C11 Si3 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11C C11 H11B 109.5 . . ?
H12A C12 Si4 109.5 . . ?
H12B C12 Si4 109.5 . . ?
H12B C12 H12A 109.5 . . ?
H12C C12 Si4 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12C C12 H12B 109.5 . . ?
H13A C13 Si4 109.5 . . ?
H13B C13 Si4 109.5 . . ?
H13B C13 H13A 109.5 . . ?
H13C C13 Si4 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13C C13 H13B 109.5 . . ?
H14A C14 Si4 109.5 . . ?
H14B C14 Si4 109.5 . . ?
H14B C14 H14A 109.5 . . ?
H14C C14 Si4 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C16 C15 P1 105.25(11) . . ?
C17 C15 P1 111.20(12) . . ?
C17 C15 C16 109.89(14) . . ?
C18 C15 P1 111.70(11) . . ?
C18 C15 C16 108.57(14) . . ?
C18 C15 C17 110.08(14) . . ?
H16A C16 C15 109.5 . . ?
H16B C16 C15 109.5 . . ?
H16B C16 H16A 109.5 . . ?
H16C C16 C15 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16C C16 H16B 109.5 . . ?
H17A C17 C15 109.5 . . ?
H17B C17 C15 109.5 . . ?
H17B C17 H17A 109.5 . . ?
H17C C17 C15 109.5 . . ?
H17C C17 H17A 109.5 . . ?
H17C C17 H17B 109.5 . . ?
H18A C18 C15 109.5 . . ?
H18B C18 C15 109.5 . . ?
H18B C18 H18A 109.5 . . ?
H18C C18 C15 109.5 . . ?
H18C C18 H18A 109.5 . . ?
H18C C18 H18B 109.5 . . ?
C20 C19 P1 110.02(11) . . ?
C21 C19 P1 110.85(12) . . ?
C21 C19 C20 110.92(14) . . ?
C22 C19 P1 106.62(11) . . ?
C22 C19 C20 109.03(14) . . ?
C22 C19 C21 109.29(14) . . ?
H20A C20 C19 109.5 . . ?
H20B C20 C19 109.5 . . ?
H20B C20 H20A 109.5 . . ?
H20C C20 C19 109.5 . . ?
H20C C20 H20A 109.5 . . ?
H20C C20 H20B 109.5 . . ?
H21A C21 C19 109.5 . . ?
H21B C21 C19 109.5 . . ?
H21B C21 H21A 109.5 . . ?
H21C C21 C19 109.5 . . ?
H21C C21 H21A 109.5 . . ?
H21C C21 H21B 109.5 . . ?
H22A C22 C19 109.5 . . ?
H22B C22 C19 109.5 . . ?
H22B C22 H22A 109.5 . . ?
H22C C22 C19 109.5 . . ?
H22C C22 H22A 109.5 . . ?
H22C C22 H22B 109.5 . . ?
C24A C23A H23A 120.4(2) . . ?
C25A C23A H23A 120.4(3) 2_566 . ?
C25A C23A C24A 119.2(3) 2_566 . ?
C24B C23B H23B 118.9(6) . . ?
C25B C23B H23B 118.9(6) 2_566 . ?
C25B C23B C24B 122.1(8) 2_566 . ?
H24A C24A C23A 119.9(2) . . ?
C25A C24A C23A 120.1(3) . . ?
C25A C24A H24A 119.9(2) . . ?
H24B C24B C23B 119.7(6) . . ?
C25B C24B C23B 120.5(8) . . ?
C25B C24B H24B 119.7(6) . . ?
C24A C25A C23A 120.6(3) . 2_566 ?
H25A C25A C23A 119.7(3) . 2_566 ?
H25A C25A C24A 119.7(2) . . ?
C24B C25B C23B 117.3(8) . 2_566 ?
H25B C25B C23B 121.3(6) . 2_566 ?
H25B C25B C24B 121.3(6) . . ?

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
C23A C24A C25A C23A 1.5(3) . . . 2_566 ?
C23A C25A C24A C23A 1.5(4) 2_566 . . . ?
C23B C24B C25B C23B -0.0(9) . . . 2_566 ?
C23B C25B C24B C23B -0.0(8) 2_566 . . . ?


_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 2.326
_oxdiff_exptl_absorpt_empirical_full_min 0.453
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C23A C24A 0.001000 0.000509 -0.000959 -0.000322
C23A C25A 0.001000 0.001321 -0.000596 -0.001201
C23B C24B 0.001000 0.000162 -0.000346 -0.000178
C23B C25B 0.001000 0.000519 0.000017 -0.000571
C24A C25A 0.001000 0.000814 0.000163 -0.001024
C24B C25B 0.001000 0.000201 0.000099 -0.000089

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C23A C23B 0.0010
C23A C24A 0.0010
C23A C24B 0.0010
C23B C24A 0.0010
C23B C24B 0.0010
C24A C24B 0.0010
C24A C25A 0.0010
C24A C25B 0.0010
C24B C25A 0.0010
C24B C25B 0.0010
C25A C25B 0.0010

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GaOPxS
_database_code_depnum_ccdc_archive 'CCDC 2503491'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was buth53

_audit_creation_date             2025-08-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H56 Ga O P S Si4'
_chemical_formula_sum            'C22 H56 Ga O P S Si4'
_chemical_formula_weight         581.77
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H56 Ga O P Si4 S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   11.79070(10)
_cell_length_b                   11.79070(10)
_cell_length_c                   47.9511(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6666.19(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    56889
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      30.2540
_cell_measurement_theta_min      3.6540
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.116a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0329
0 0 -1 0.0329
-5 0 3 0.0910
5 0 -3 0.0910
0 5 2 0.1888
0 -5 -2 0.1888
1 0 5 0.0704
-1 0 -5 0.0704

_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
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
-0.0003 0.0001 1.0026 0.0007 0.0147 -0.0022
0.0003 -0.0001 -1.0026 -0.0007 -0.0147 0.0022
-5.0070 0.0064 2.9771 0.0667 -0.0023 -0.2970
5.0070 -0.0064 -2.9771 -0.0667 0.0023 0.2970
0.0078 4.9957 2.0250 0.2945 0.0260 0.0616
-0.0078 -4.9957 -2.0250 -0.2945 -0.0260 -0.0616
1.0000 -0.0005 5.0189 -0.0095 0.0825 0.0472
-1.0000 0.0005 -5.0189 0.0095 -0.0825 -0.0472

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            129842
_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         28.277
_diffrn_reflns_theta_min         3.440
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -63.00   1.00   40.00    --  -19.01 163.00 -79.00   25
  2  ω    -58.00 -33.00   1.00   40.00    --  -19.01 117.00 131.00   25
  3  ω    -98.00 -73.00   1.00   40.00    --  -19.01-163.00-105.00   25
  4  ω     60.00 100.00   1.00   40.00    --   19.32-163.00-105.00   40
  5  ω     52.00  77.00   1.00   40.00    --   19.32 163.00 -79.00   25
  6  ω      7.00  69.00   1.00   40.00    --   19.32-117.00  43.00   62
  7  ω    -88.00  11.00   1.00   40.00    --  -19.01 -57.00  90.00   99
  8  ω    -95.00   7.00   1.00   40.00    --  -19.01 -38.00-150.00  102
  9  ω     -8.00  57.00   1.00   40.00    --  -19.01  38.00-120.00   65
 10  ω    -37.00  13.00   1.00   40.00    --  -19.01 -77.00 -90.00   50
 11  ω    -84.00   3.00   1.00   40.00    --  -19.01 -38.00 120.00   87
 12  ω    -35.00  57.00   1.00   40.00    --  -19.01  38.00-180.00   92
 13  ω    -97.00 -27.00   1.00   40.00    --  -19.01 155.00  -0.17   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0128381000
_diffrn_orient_matrix_UB_12      0.0587004000
_diffrn_orient_matrix_UB_13      0.0006698000
_diffrn_orient_matrix_UB_21      0.0091428000
_diffrn_orient_matrix_UB_22      -0.0007432000
_diffrn_orient_matrix_UB_23      0.0146208000
_diffrn_orient_matrix_UB_31      0.0580541000
_diffrn_orient_matrix_UB_32      0.0131093000
_diffrn_orient_matrix_UB_33      -0.0021586000
_diffrn_oxdiff_digest_hkl        
;
439bb6c3d2d054f667ff5e26d9838f30456474
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name buth53.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7933
_reflns_number_total             8263
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.116a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.90 64-bit (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.44.116a (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)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.26(3)
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         8263
_refine_ls_number_restraints     534
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.272
_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)+29.1350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1615
_refine_special_details          
'Racemic twin BASF 0.26(3). Disorder of one complete Bis-group over two sites in ratio 52:48, disorder of one SiMe3-group over two sites in ratio 54:46. Necessary restraints were applied. Only connectivity should be discussed.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.74(3)
 0.26(3)
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
 Ga1-C1A \\sim Ga1-C1B
 with sigma of 0.02
 Si2A-C1A \\sim Si1B-C1B
 with sigma of 0.02
 Si2A-C7A \\sim Si1B-C2B
 with sigma of 0.02
 Si2A-C5A \\sim Si1B-C4B
 with sigma of 0.02
 Si2A-C6A \\sim Si1B-C3B
 with sigma of 0.02
 Si1A-C1A \\sim Si2B-C1B
 with sigma of 0.02
 Si1A-C2A \\sim Si2B-C7B
 with sigma of 0.02
 Si1A-C3A \\sim Si2B-C6B
 with sigma of 0.02
 Si1A-C4A \\sim Si2B-C5B
 with sigma of 0.02
 Ga1-Si2A \\sim Ga1-Si1B
 with sigma of 0.04
 Ga1-Si1A \\sim Ga1-Si2B
 with sigma of 0.04
 Si2A-Si1A \\sim Si1B-Si2B
 with sigma of 0.04
 C1A-C2A \\sim C1B-C7B
 with sigma of 0.04
 C1A-C7A \\sim C1B-C2B
 with sigma of 0.04
 C1A-C5A \\sim C1B-C4B
 with sigma of 0.04
 C1A-C3A \\sim C1B-C6B
 with sigma of 0.04
 C1A-C4A \\sim C1B-C5B
 with sigma of 0.04
 C1A-C6A \\sim C1B-C3B
 with sigma of 0.04
 C2A-C3A \\sim C7B-C6B
 with sigma of 0.04
 C2A-C4A \\sim C7B-C5B
 with sigma of 0.04
 C7A-C5A \\sim C2B-C4B
 with sigma of 0.04
 C7A-C6A \\sim C2B-C3B
 with sigma of 0.04
 C5A-C6A \\sim C4B-C3B
 with sigma of 0.04
 C3A-C4A \\sim C6B-C5B
 with sigma of 0.04
 Ga1-C1B \\sim Ga1-C1A
 with sigma of 0.02
 Si4-C14B \\sim Si4-C14A
 with sigma of 0.02
 Si4-C13B \\sim Si4-C13A
 with sigma of 0.02
 Si4-C12B \\sim Si4-C12A
 with sigma of 0.02
 C8-C14B \\sim C8-C14A
 with sigma of 0.04
 C8-C13B \\sim C8-C13A
 with sigma of 0.04
 C8-C12B \\sim C8-C12A
 with sigma of 0.04
 C14B-C13B \\sim C14A-C13A
 with sigma of 0.04
 C14B-C12B \\sim C14A-C12A
 with sigma of 0.04
 C13B-C12B \\sim C13A-C12A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Si1A \\sim Si1B \\sim Si2A \\sim Si2B \\sim Si3 \\sim Si4 \\sim C1A \\sim C1B
\\sim C2A \\sim C2B \\sim C3A \\sim C4A \\sim C4B \\sim C5A \\sim C5B \\sim C6A
\\sim C6B \\sim C7A \\sim C7B \\sim C8 \\sim C10 \\sim C11 \\sim C12A \\sim
C12B \\sim C13A \\sim C13B \\sim C14A \\sim C14B \\sim C3B \\sim C9: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 Si1A, Si1B, Si2A, Si2B, Si3, Si4, C1A, C1B, C2A, C2B, C3A, C4A, C4B, C5A, C5B,
  C6A, C6B, C7A, C7B, C8, C10, C11, C12A, C12B, C13A, C13B, C14A, C14B, C3B, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
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(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(2)
 Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1B(H1B), C8(H8)
7.b 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), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
  C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C13A(H13A,H13B,H13C), C13B(H13D,
 H13E,H13F), C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ga1 Ga 0.96385(7) 0.50298(8) 0.69669(2) 0.0287(2) Uani 1 1 d D . . . .
S1 S 0.7921(2) 0.6055(2) 0.71262(5) 0.0409(6) Uani 1 1 d . . . . .
P1 P 0.73634(15) 0.5081(2) 0.68051(4) 0.0271(4) Uani 1 1 d . . . . .
Si1A Si 1.1001(12) 0.7461(14) 0.6896(3) 0.040(2) Uani 0.519(9) 1 d D U P A 1
Si1B Si 1.1186(13) 0.7337(16) 0.6860(4) 0.033(2) Uani 0.481(9) 1 d D U P A 2
Si2A Si 1.1270(17) 0.5575(13) 0.6425(4) 0.033(2) Uani 0.519(9) 1 d D U P A 1
Si2B Si 1.1240(19) 0.5376(14) 0.6404(4) 0.029(2) Uani 0.481(9) 1 d D U P A 2
Si3 Si 1.0559(2) 0.4351(2) 0.75944(5) 0.0394(6) Uani 1 1 d . U . . .
Si4 Si 1.0707(3) 0.2549(2) 0.71001(6) 0.0520(8) Uani 1 1 d D U . . .
O1 O 0.8434(4) 0.4433(5) 0.67087(11) 0.0258(11) Uani 1 1 d . . . . .
C1A C 1.0920(12) 0.5836(12) 0.6781(3) 0.035(3) Uani 0.519(9) 1 d D U P A 1
H1A H 1.159148 0.550816 0.687959 0.042 Uiso 0.519(9) 1 calc R U P A 1
C1B C 1.0479(14) 0.6148(13) 0.6716(4) 0.034(3) Uani 0.481(9) 1 d D U P A 2
H1B H 0.983158 0.652238 0.661702 0.041 Uiso 0.481(9) 1 calc R U P A 2
C2A C 1.038(2) 0.7770(19) 0.7232(5) 0.061(5) Uani 0.519(9) 1 d D U P A 1
H2AA H 0.955424 0.765461 0.722240 0.091 Uiso 0.519(9) 1 calc R U P A 1
H2AB H 1.053649 0.855881 0.728256 0.091 Uiso 0.519(9) 1 calc R U P A 1
H2AC H 1.070059 0.726248 0.737285 0.091 Uiso 0.519(9) 1 calc R U P A 1
C2B C 1.104(2) 0.758(2) 0.7247(4) 0.056(5) Uani 0.481(9) 1 d D U P A 2
H2BA H 1.029411 0.730990 0.730869 0.084 Uiso 0.481(9) 1 calc R U P A 2
H2BB H 1.111665 0.838605 0.728733 0.084 Uiso 0.481(9) 1 calc R U P A 2
H2BC H 1.163422 0.715347 0.734505 0.084 Uiso 0.481(9) 1 calc R U P A 2
C3A C 1.076(2) 0.8672(16) 0.6649(5) 0.061(5) Uani 0.519(9) 1 d D U P A 1
H3AA H 1.088256 0.841148 0.645695 0.091 Uiso 0.519(9) 1 calc R U P A 1
H3AB H 1.129973 0.928355 0.669122 0.091 Uiso 0.519(9) 1 calc R U P A 1
H3AC H 0.998635 0.895294 0.666931 0.091 Uiso 0.519(9) 1 calc R U P A 1
C3B C 1.0061(19) 0.8362(13) 0.6713(5) 0.047(4) Uani 0.481(9) 1 d D U P A 2
H3BA H 0.990610 0.817185 0.651754 0.070 Uiso 0.481(9) 1 calc R U P A 2
H3BB H 1.034340 0.914204 0.672469 0.070 Uiso 0.481(9) 1 calc R U P A 2
H3BC H 0.936069 0.829301 0.682170 0.070 Uiso 0.481(9) 1 calc R U P A 2
C4A C 1.2643(16) 0.740(2) 0.6935(5) 0.065(5) Uani 0.519(9) 1 d D U P A 1
H4AA H 1.284506 0.682449 0.707374 0.097 Uiso 0.519(9) 1 calc R U P A 1
H4AB H 1.292636 0.814063 0.699468 0.097 Uiso 0.519(9) 1 calc R U P A 1
H4AC H 1.298393 0.719884 0.675477 0.097 Uiso 0.519(9) 1 calc R U P A 1
C4B C 1.2603(17) 0.782(2) 0.6776(6) 0.060(6) Uani 0.481(9) 1 d D U P A 2
H4BA H 1.316009 0.729279 0.685377 0.090 Uiso 0.481(9) 1 calc R U P A 2
H4BB H 1.272208 0.857742 0.685601 0.090 Uiso 0.481(9) 1 calc R U P A 2
H4BC H 1.269243 0.785847 0.657303 0.090 Uiso 0.481(9) 1 calc R U P A 2
C5A C 1.1918(18) 0.6604(18) 0.6185(4) 0.057(5) Uani 0.519(9) 1 d D U P A 1
H5AA H 1.134333 0.714986 0.612408 0.086 Uiso 0.519(9) 1 calc R U P A 1
H5AB H 1.222575 0.620405 0.602300 0.086 Uiso 0.519(9) 1 calc R U P A 1
H5AC H 1.253185 0.700683 0.628137 0.086 Uiso 0.519(9) 1 calc R U P A 1
C5B C 1.0758(17) 0.6517(17) 0.6144(4) 0.049(5) Uani 0.481(9) 1 d D U P A 2
H5BA H 0.993080 0.659083 0.615162 0.074 Uiso 0.481(9) 1 calc R U P A 2
H5BB H 1.098909 0.629873 0.595538 0.074 Uiso 0.481(9) 1 calc R U P A 2
H5BC H 1.110846 0.724430 0.619300 0.074 Uiso 0.481(9) 1 calc R U P A 2
C6A C 1.2458(16) 0.4567(18) 0.6544(5) 0.062(5) Uani 0.519(9) 1 d D U P A 1
H6AA H 1.286841 0.490850 0.670064 0.093 Uiso 0.519(9) 1 calc R U P A 1
H6AB H 1.298362 0.443686 0.638897 0.093 Uiso 0.519(9) 1 calc R U P A 1
H6AC H 1.212701 0.384347 0.660282 0.093 Uiso 0.519(9) 1 calc R U P A 1
C6B C 1.2805(15) 0.527(2) 0.6366(5) 0.057(5) Uani 0.481(9) 1 d D U P A 2
H6BA H 1.311985 0.602506 0.632907 0.086 Uiso 0.481(9) 1 calc R U P A 2
H6BB H 1.298763 0.476251 0.621096 0.086 Uiso 0.481(9) 1 calc R U P A 2
H6BC H 1.313251 0.496958 0.653887 0.086 Uiso 0.481(9) 1 calc R U P A 2
C7A C 1.0314(15) 0.4721(16) 0.6189(4) 0.051(4) Uani 0.519(9) 1 d D U P A 1
H7AA H 0.984254 0.421380 0.630229 0.076 Uiso 0.519(9) 1 calc R U P A 1
H7AB H 1.077761 0.427092 0.606079 0.076 Uiso 0.519(9) 1 calc R U P A 1
H7AC H 0.982670 0.523536 0.608258 0.076 Uiso 0.519(9) 1 calc R U P A 1
C7B C 1.0544(17) 0.4069(15) 0.6294(4) 0.038(4) Uani 0.481(9) 1 d D U P A 2
H7BA H 1.101225 0.341735 0.634744 0.058 Uiso 0.481(9) 1 calc R U P A 2
H7BB H 1.044672 0.407595 0.609089 0.058 Uiso 0.481(9) 1 calc R U P A 2
H7BC H 0.980077 0.401103 0.638398 0.058 Uiso 0.481(9) 1 calc R U P A 2
C8 C 1.0003(8) 0.3837(7) 0.72489(17) 0.0362(17) Uani 1 1 d D U . . .
H8 H 0.923432 0.354367 0.729957 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9630(8) 0.5480(8) 0.77456(18) 0.047(2) Uani 1 1 d . U . . .
H9A H 0.961404 0.613516 0.761972 0.070 Uiso 1 1 calc R U . . .
H9B H 0.992964 0.571375 0.792733 0.070 Uiso 1 1 calc R U . . .
H9C H 0.885910 0.518405 0.776882 0.070 Uiso 1 1 calc R U . . .
C10 C 1.2033(9) 0.4888(12) 0.7564(2) 0.067(3) Uani 1 1 d . U . . .
H10A H 1.251832 0.429403 0.748561 0.100 Uiso 1 1 calc R U . . .
H10B H 1.231378 0.510199 0.774902 0.100 Uiso 1 1 calc R U . . .
H10C H 1.204438 0.555305 0.744130 0.100 Uiso 1 1 calc R U . . .
C11 C 1.0556(12) 0.3210(10) 0.7865(2) 0.073(4) Uani 1 1 d . U . . .
H11A H 0.980468 0.285517 0.787205 0.109 Uiso 1 1 calc R U . . .
H11B H 1.073562 0.353932 0.804722 0.109 Uiso 1 1 calc R U . . .
H11C H 1.112554 0.263670 0.781715 0.109 Uiso 1 1 calc R U . . .
C12A C 1.2225(17) 0.248(2) 0.7136(5) 0.067(6) Uani 0.462(15) 1 d D U P B 1
H12A H 1.256981 0.313810 0.704466 0.101 Uiso 0.462(15) 1 calc R U P B 1
H12B H 1.250609 0.178241 0.704875 0.101 Uiso 0.462(15) 1 calc R U P B 1
H12C H 1.242607 0.247985 0.733438 0.101 Uiso 0.462(15) 1 calc R U P B 1
C12B C 1.2165(15) 0.2967(17) 0.6960(5) 0.061(5) Uani 0.538(15) 1 d D U P B 2
H12D H 1.207789 0.355593 0.681766 0.092 Uiso 0.538(15) 1 calc R U P B 2
H12E H 1.253285 0.230075 0.687777 0.092 Uiso 0.538(15) 1 calc R U P B 2
H12F H 1.263266 0.325731 0.711327 0.092 Uiso 0.538(15) 1 calc R U P B 2
C13A C 0.995(2) 0.1309(16) 0.7285(5) 0.076(7) Uani 0.462(15) 1 d D U P B 1
H13A H 0.998867 0.142164 0.748741 0.114 Uiso 0.462(15) 1 calc R U P B 1
H13B H 1.032897 0.059488 0.723630 0.114 Uiso 0.462(15) 1 calc R U P B 1
H13C H 0.915844 0.128060 0.722567 0.114 Uiso 0.462(15) 1 calc R U P B 1
C13B C 1.114(2) 0.1430(16) 0.7365(4) 0.067(6) Uani 0.538(15) 1 d D U P B 2
H13D H 1.182464 0.168326 0.746389 0.100 Uiso 0.538(15) 1 calc R U P B 2
H13E H 1.130046 0.071476 0.726880 0.100 Uiso 0.538(15) 1 calc R U P B 2
H13F H 1.052566 0.131710 0.749934 0.100 Uiso 0.538(15) 1 calc R U P B 2
C14A C 1.027(2) 0.234(2) 0.6720(4) 0.061(6) Uani 0.462(15) 1 d D U P B 1
H14A H 0.945532 0.248773 0.670042 0.092 Uiso 0.462(15) 1 calc R U P B 1
H14B H 1.043731 0.156366 0.666234 0.092 Uiso 0.462(15) 1 calc R U P B 1
H14C H 1.069317 0.287363 0.660175 0.092 Uiso 0.462(15) 1 calc R U P B 1
C14B C 0.9876(18) 0.1887(16) 0.6820(4) 0.049(5) Uani 0.538(15) 1 d D U P B 2
H14D H 0.922598 0.148700 0.690089 0.073 Uiso 0.538(15) 1 calc R U P B 2
H14E H 1.035399 0.134677 0.671851 0.073 Uiso 0.538(15) 1 calc R U P B 2
H14F H 0.960570 0.247387 0.669164 0.073 Uiso 0.538(15) 1 calc R U P B 2
C15 C 0.6291(7) 0.4057(10) 0.6937(2) 0.048(3) Uani 1 1 d . . . . .
C16 C 0.6947(10) 0.3226(12) 0.7120(3) 0.073(4) Uani 1 1 d . . . . .
H16A H 0.758730 0.291601 0.701404 0.109 Uiso 1 1 calc R U . . .
H16B H 0.644357 0.260669 0.717685 0.109 Uiso 1 1 calc R U . . .
H16C H 0.722980 0.362138 0.728529 0.109 Uiso 1 1 calc R U . . .
C17 C 0.5752(9) 0.3375(10) 0.6696(2) 0.057(3) Uani 1 1 d . . . . .
H17A H 0.538325 0.389692 0.656496 0.085 Uiso 1 1 calc R U . . .
H17B H 0.518722 0.284771 0.677111 0.085 Uiso 1 1 calc R U . . .
H17C H 0.634304 0.294659 0.659785 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5367(9) 0.4629(13) 0.7109(2) 0.072(4) Uani 1 1 d . . . . .
H18A H 0.571482 0.505012 0.726277 0.109 Uiso 1 1 calc R U . . .
H18B H 0.485343 0.405160 0.718379 0.109 Uiso 1 1 calc R U . . .
H18C H 0.493906 0.515361 0.699010 0.109 Uiso 1 1 calc R U . . .
C19 C 0.6830(7) 0.5949(8) 0.65111(18) 0.0339(19) Uani 1 1 d . . . . .
C20 C 0.6859(10) 0.5248(9) 0.62426(18) 0.051(3) Uani 1 1 d . . . . .
H20A H 0.761762 0.492187 0.621819 0.077 Uiso 1 1 calc R U . . .
H20B H 0.668090 0.573649 0.608325 0.077 Uiso 1 1 calc R U . . .
H20C H 0.629905 0.463579 0.625447 0.077 Uiso 1 1 calc R U . . .
C21 C 0.5636(9) 0.6408(10) 0.6566(2) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.509593 0.577714 0.657160 0.083 Uiso 1 1 calc R U . . .
H21B H 0.542310 0.693293 0.641621 0.083 Uiso 1 1 calc R U . . .
H21C H 0.562509 0.680953 0.674484 0.083 Uiso 1 1 calc R U . . .
C22 C 0.7631(9) 0.6945(9) 0.6477(2) 0.049(2) Uani 1 1 d . . . . .
H22A H 0.760360 0.741967 0.664462 0.073 Uiso 1 1 calc R U . . .
H22B H 0.740154 0.739529 0.631465 0.073 Uiso 1 1 calc R U . . .
H22C H 0.840520 0.666455 0.644953 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ga1 S1 2.479(2) . ?
Ga1 O1 2.011(5) . ?
Ga1 C1A 1.996(14) . ?
Ga1 C1B 2.042(15) . ?
Ga1 C8 1.997(8) . ?
S1 P1 2.030(3) . ?
P1 O1 1.547(6) . ?
P1 C15 1.858(10) . ?
P1 C19 1.852(9) . ?
Si1A C1A 2.00(2) . ?
Si1A C2A 1.81(2) . ?
Si1A C3A 1.88(2) . ?
Si1A C4A 1.95(2) . ?
Si1B C1B 1.77(2) . ?
Si1B C2B 1.89(2) . ?
Si1B C3B 1.93(2) . ?
Si1B C4B 1.81(2) . ?
Si2A C1A 1.78(2) . ?
Si2A C5A 1.84(2) . ?
Si2A C6A 1.92(2) . ?
Si2A C7A 1.89(2) . ?
Si2B C1B 1.97(2) . ?
Si2B C5B 1.92(2) . ?
Si2B C6B 1.86(3) . ?
Si2B C7B 1.82(2) . ?
Si3 C8 1.882(8) . ?
Si3 C9 1.870(9) . ?
Si3 C10 1.855(12) . ?
Si3 C11 1.869(12) . ?
Si4 C8 1.873(9) . ?
Si4 C12A 1.800(19) . ?
Si4 C12B 1.910(19) . ?
Si4 C13A 1.93(2) . ?
Si4 C13B 1.902(16) . ?
Si4 C14A 1.910(18) . ?
Si4 C14B 1.836(15) . ?
C1A H1A 1.0000 . ?
C1B H1B 1.0000 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 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 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15 C16 1.526(14) . ?
C15 C17 1.545(15) . ?
C15 C18 1.524(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.530(13) . ?
C19 C21 1.531(13) . ?
C19 C22 1.516(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
O1 Ga1 S1 77.49(17) . . ?
O1 Ga1 C1B 101.8(5) . . ?
C1A Ga1 S1 121.6(4) . . ?
C1A Ga1 O1 115.2(5) . . ?
C1A Ga1 C8 118.4(5) . . ?
C1B Ga1 S1 105.3(5) . . ?
C8 Ga1 S1 108.1(3) . . ?
C8 Ga1 O1 108.8(3) . . ?
C8 Ga1 C1B 138.5(6) . . ?
P1 S1 Ga1 75.83(9) . . ?
O1 P1 S1 104.0(2) . . ?
O1 P1 C15 109.6(4) . . ?
O1 P1 C19 108.8(4) . . ?
C15 P1 S1 109.3(4) . . ?
C19 P1 S1 112.0(3) . . ?
C19 P1 C15 112.7(4) . . ?
C2A Si1A C1A 114.8(12) . . ?
C2A Si1A C3A 110.4(12) . . ?
C2A Si1A C4A 109.1(13) . . ?
C3A Si1A C1A 123.3(12) . . ?
C3A Si1A C4A 103.7(13) . . ?
C4A Si1A C1A 92.1(10) . . ?
C1B Si1B C2B 117.3(13) . . ?
C1B Si1B C3B 91.7(11) . . ?
C1B Si1B C4B 126.8(12) . . ?
C2B Si1B C3B 101.7(12) . . ?
C4B Si1B C2B 104.8(14) . . ?
C4B Si1B C3B 110.9(15) . . ?
C1A Si2A C5A 125.5(12) . . ?
C1A Si2A C6A 89.5(12) . . ?
C1A Si2A C7A 121.9(12) . . ?
C5A Si2A C6A 106.8(14) . . ?
C5A Si2A C7A 103.0(13) . . ?
C7A Si2A C6A 106.4(12) . . ?
C5B Si2B C1B 91.9(11) . . ?
C6B Si2B C1B 124.0(14) . . ?
C6B Si2B C5B 106.1(13) . . ?
C7B Si2B C1B 113.9(12) . . ?
C7B Si2B C5B 105.7(13) . . ?
C7B Si2B C6B 111.2(13) . . ?
C9 Si3 C8 111.5(4) . . ?
C10 Si3 C8 111.5(5) . . ?
C10 Si3 C9 109.6(5) . . ?
C10 Si3 C11 107.6(6) . . ?
C11 Si3 C8 112.2(5) . . ?
C11 Si3 C9 104.0(5) . . ?
C8 Si4 C12B 108.9(7) . . ?
C8 Si4 C13A 103.6(9) . . ?
C8 Si4 C13B 115.3(8) . . ?
C8 Si4 C14A 110.3(7) . . ?
C12A Si4 C8 116.2(8) . . ?
C12A Si4 C13A 112.3(12) . . ?
C12A Si4 C14A 110.7(12) . . ?
C13B Si4 C12B 99.8(11) . . ?
C14A Si4 C13A 102.6(12) . . ?
C14B Si4 C8 112.8(7) . . ?
C14B Si4 C12B 109.5(10) . . ?
C14B Si4 C13B 109.7(9) . . ?
P1 O1 Ga1 102.7(3) . . ?
Ga1 C1A H1A 101.7 . . ?
Si1A C1A Ga1 111.7(8) . . ?
Si1A C1A H1A 101.7 . . ?
Si2A C1A Ga1 121.4(10) . . ?
Si2A C1A Si1A 114.8(10) . . ?
Si2A C1A H1A 101.7 . . ?
Ga1 C1B H1B 101.2 . . ?
Si1B C1B Ga1 120.6(10) . . ?
Si1B C1B Si2B 116.6(10) . . ?
Si1B C1B H1B 101.2 . . ?
Si2B C1B Ga1 111.8(9) . . ?
Si2B C1B H1B 101.2 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1B C2B H2BA 109.5 . . ?
Si1B C2B H2BB 109.5 . . ?
Si1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si1B C3B H3BA 109.5 . . ?
Si1B C3B H3BB 109.5 . . ?
Si1B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si1A C4A H4AA 109.5 . . ?
Si1A C4A H4AB 109.5 . . ?
Si1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si1B C4B H4BA 109.5 . . ?
Si1B C4B H4BB 109.5 . . ?
Si1B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si2A C5A H5AA 109.5 . . ?
Si2A C5A H5AB 109.5 . . ?
Si2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2B C5B H5BA 109.5 . . ?
Si2B C5B H5BB 109.5 . . ?
Si2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si2A C6A H6AA 109.5 . . ?
Si2A C6A H6AB 109.5 . . ?
Si2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si2B C6B H6BA 109.5 . . ?
Si2B C6B H6BB 109.5 . . ?
Si2B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
Si2A C7A H7AA 109.5 . . ?
Si2A C7A H7AB 109.5 . . ?
Si2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Si2B C7B H7BA 109.5 . . ?
Si2B C7B H7BB 109.5 . . ?
Si2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
Ga1 C8 H8 102.3 . . ?
Si3 C8 Ga1 116.4(4) . . ?
Si3 C8 H8 102.3 . . ?
Si4 C8 Ga1 114.1(4) . . ?
Si4 C8 Si3 116.2(5) . . ?
Si4 C8 H8 102.3 . . ?
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 C12A H12A 109.5 . . ?
Si4 C12A H12B 109.5 . . ?
Si4 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Si4 C12B H12D 109.5 . . ?
Si4 C12B H12E 109.5 . . ?
Si4 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
Si4 C13A H13A 109.5 . . ?
Si4 C13A H13B 109.5 . . ?
Si4 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si4 C13B H13D 109.5 . . ?
Si4 C13B H13E 109.5 . . ?
Si4 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si4 C14A H14A 109.5 . . ?
Si4 C14A H14B 109.5 . . ?
Si4 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
Si4 C14B H14D 109.5 . . ?
Si4 C14B H14E 109.5 . . ?
Si4 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16 C15 P1 105.5(6) . . ?
C16 C15 C17 107.7(10) . . ?
C17 C15 P1 111.4(7) . . ?
C18 C15 P1 112.5(9) . . ?
C18 C15 C16 109.6(9) . . ?
C18 C15 C17 110.0(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 109.5(7) . . ?
C20 C19 C21 110.9(8) . . ?
C21 C19 P1 112.2(7) . . ?
C22 C19 P1 107.4(6) . . ?
C22 C19 C20 108.3(8) . . ?
C22 C19 C21 108.5(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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 O1 Ga1 -0.8(3) . . . . ?
S1 P1 C15 C16 -69.0(9) . . . . ?
S1 P1 C15 C17 174.4(7) . . . . ?
S1 P1 C15 C18 50.4(8) . . . . ?
S1 P1 C19 C20 158.1(6) . . . . ?
S1 P1 C19 C21 -78.3(7) . . . . ?
S1 P1 C19 C22 40.8(7) . . . . ?
O1 P1 C15 C16 44.3(9) . . . . ?
O1 P1 C15 C17 -72.2(8) . . . . ?
O1 P1 C15 C18 163.8(7) . . . . ?
O1 P1 C19 C20 43.7(7) . . . . ?
O1 P1 C19 C21 167.3(7) . . . . ?
O1 P1 C19 C22 -73.7(7) . . . . ?
C2B Si1B C1B Ga1 -4.3(19) . . . . ?
C2B Si1B C1B Si2B -145.3(13) . . . . ?
C3B Si1B C1B Ga1 -108.4(13) . . . . ?
C3B Si1B C1B Si2B 110.6(14) . . . . ?
C4B Si1B C1B Ga1 133.8(16) . . . . ?
C4B Si1B C1B Si2B -7(3) . . . . ?
C5A Si2A C1A Ga1 150.8(14) . . . . ?
C5A Si2A C1A Si1A 11(2) . . . . ?
C6A Si2A C1A Ga1 -98.7(12) . . . . ?
C6A Si2A C1A Si1A 121.9(12) . . . . ?
C7A Si2A C1A Ga1 10.4(19) . . . . ?
C7A Si2A C1A Si1A -128.9(12) . . . . ?
C9 Si3 C8 Ga1 50.7(7) . . . . ?
C9 Si3 C8 Si4 -170.4(5) . . . . ?
C10 Si3 C8 Ga1 -72.2(7) . . . . ?
C10 Si3 C8 Si4 66.6(7) . . . . ?
C11 Si3 C8 Ga1 167.0(6) . . . . ?
C11 Si3 C8 Si4 -54.1(8) . . . . ?
C12A Si4 C8 Ga1 99.2(11) . . . . ?
C12A Si4 C8 Si3 -40.6(12) . . . . ?
C12B Si4 C8 Ga1 65.5(9) . . . . ?
C12B Si4 C8 Si3 -74.2(10) . . . . ?
C13A Si4 C8 Ga1 -137.1(9) . . . . ?
C13A Si4 C8 Si3 83.1(9) . . . . ?
C13B Si4 C8 Ga1 176.7(9) . . . . ?
C13B Si4 C8 Si3 37.0(11) . . . . ?
C14A Si4 C8 Ga1 -27.9(12) . . . . ?
C14A Si4 C8 Si3 -167.6(11) . . . . ?
C14B Si4 C8 Ga1 -56.2(10) . . . . ?
C14B Si4 C8 Si3 164.1(9) . . . . ?
C15 P1 O1 Ga1 -117.6(4) . . . . ?
C15 P1 C19 C20 -78.1(8) . . . . ?
C15 P1 C19 C21 45.5(9) . . . . ?
C15 P1 C19 C22 164.5(7) . . . . ?
C19 P1 O1 Ga1 118.8(4) . . . . ?
C19 P1 C15 C16 165.7(8) . . . . ?
C19 P1 C15 C17 49.1(9) . . . . ?
C19 P1 C15 C18 -74.8(8) . . . . ?


_olex2_date_sample_data_collection 2024-11-26
_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 1.394
_oxdiff_exptl_absorpt_empirical_full_min 0.788
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.74(3)
2 0.26(3)

_vrf_PLAT910_GaOPxS              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Can be expected if a beam catcher is used.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlSPxSC3H6
_database_code_depnum_ccdc_archive 'CCDC 2503492'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was butH64

_audit_creation_date             2025-09-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7317)
;
loop_
_audit_author_email
''
?
_chemical_formula_moiety         'C25 H62 Al P S2 Si4'
_chemical_formula_sum            'C25 H62 Al P S2 Si4'
_chemical_formula_weight         597.200
_chemical_oxdiff_formula         'C25 H62 Al P S2 Si4'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.06458 0.05193 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.08275 0.07119 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.1972(3)
_cell_length_b                   17.2090(4)
_cell_length_c                   18.0410(3)
_cell_angle_alpha                83.294(2)
_cell_angle_beta                 86.526(2)
_cell_angle_gamma                76.911(2)
_cell_volume                     3660.93(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25117
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      32.9280
_cell_measurement_theta_min      2.0700
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.120a (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       block
_exptl_crystal_F_000             1315.328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.1161
0 -1 1 0.1421
-5 -1 -3 0.0551
5 2 -4 0.2089
5 1 3 0.1850
4 -3 -5 0.2255
0 1 5 0.2463
-2 -14 -23 0.2334
8 22 9 0.2695
4 -1 24 0.1772
-11 -13 15 0.1132

_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
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
-0.0012 0.9996 -1.0003 0.0175 0.0324 0.0488
0.0012 -0.9996 1.0003 -0.0175 -0.0324 -0.0488
-5.0008 -1.0025 -3.0038 0.1837 -0.1816 0.1711
4.9963 1.9993 -3.9963 -0.2304 0.2280 0.1062
5.0008 1.0025 3.0038 -0.1837 0.1816 -0.1711
3.9992 -3.0015 -4.9953 -0.3330 0.0483 0.1040
0.0020 1.0024 4.9994 0.0816 0.0184 -0.1796
-2.0027 -14.0116 -22.9956 -0.5422 -0.4307 0.7521
7.9894 22.0066 8.9984 0.3251 0.8942 -0.2143
4.0135 -0.9879 24.0028 0.0331 0.0407 -0.9784
-10.9826 -12.9958 14.9947 0.3310 -0.7748 -0.5620

_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            95073
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.87
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00 101.00   1.00    4.00    --   31.72  57.00-150.00   91
  2  ω    -10.00  20.00   1.00    4.00    --   31.72  95.00 -89.34   30
  3  ω    -15.00  68.00   1.00    4.00    --   31.72 -99.00-180.00   83
  4  ω    -10.00  19.00   1.00    4.00    --   31.72  96.00  48.46   29
  5  ω      4.00 104.00   1.00    4.00    --   31.72  38.00 -30.00  100
  6  ω    -37.00  50.00   1.00    4.00    --   31.72 -57.00  60.00   87
  7  ω     -2.00  42.00   1.00    4.00    --   31.72  80.00  89.89   44
  8  ω      4.00  72.00   1.00    4.00    --   31.72 -99.00 -90.00   68
  9  ω      4.00  57.00   1.00    4.00    --   31.72  38.00-180.00   53
 10  ω     68.00 104.00   1.00    4.00    --   31.72  38.00-180.00   36
 11  ω     10.00  85.00   1.00    4.00    --   31.72  57.00   0.00   75
 12  ω    -15.00  74.00   1.00    4.00    --   31.72 -99.00  30.00   89
 13  ω    -25.00  32.00   1.00    4.00    --  -31.88  57.00 -30.00   57
 14  ω    -93.00  24.00   1.00    4.00    --  -31.88   0.00 -30.00  117
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0488022000
_diffrn_orient_matrix_UB_12      0.0281149000
_diffrn_orient_matrix_UB_13      0.0106975000
_diffrn_orient_matrix_UB_21      0.0317063000
_diffrn_orient_matrix_UB_22      0.0300929000
_diffrn_orient_matrix_UB_23      -0.0023681000
_diffrn_orient_matrix_UB_31      -0.0134919000
_diffrn_orient_matrix_UB_32      0.0107230000
_diffrn_orient_matrix_UB_33      -0.0380660000
_diffrn_oxdiff_digest_hkl        
;
431737852a309e83a7484933c3f97bb3cc0df1
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name butH64.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                15725
_reflns_number_total             20502
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.44.120a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.120a 64-bit (release 22-08-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.120a (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  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.7897
_refine_diff_density_min         -0.8927
_refine_diff_density_rms         0.0883
_refine_ls_d_res_high            0.7200
_refine_ls_d_res_low             10.8741
_refine_ls_goodness_of_fit_ref   1.0429
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    198
_refine_ls_number_parameters     708
_refine_ls_number_reflns         20502
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.0325
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²+1.1277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          
;
Rotational disorder of one tert-butyl group (C16-18) over two sites; ratio 53 (labelled "A"):47 (labelled "B"). 
Disorder of one trimethylsilyl group (Si7, C34-36) over two sites; ratio 77 (labelled "A"):23 (labelled "B").
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         r2SCAN
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2025-09-26_20-30-43
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Si7A \\sim Si7B \\sim Si8 \\sim C33A \\sim C33B \\sim C34A \\sim C34B \\sim
C35A \\sim C35B \\sim C36A \\sim C36B \\sim C37 \\sim C38 \\sim C39: 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 C18B: 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
3. Rigid body (RIGU) restrains
 Si7A, Si7B, Si8, C33A, C33B, C34A, C34B, C35A, C35B, C36A, C36B, C37, C38, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16A, C16B, C17A, C17B, C18B
 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
4. Others
 Sof(Si7B)=Sof(C33B)=Sof(H33B)=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(1)
 Sof(Si7A)=Sof(C33A)=Sof(H33A)=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(1)
 Sof(C16B)=Sof(H16d)=Sof(H16e)=Sof(H16f)=Sof(C17B)=Sof(H17d)=Sof(H17e)=
 Sof(H17f)=Sof(C18B)=Sof(H18d)=Sof(H18e)=Sof(H18f)=1-FVAR(2)
 Sof(C16A)=Sof(H16a)=Sof(H16b)=Sof(H16c)=Sof(C17A)=Sof(H17a)=Sof(H17b)=
 Sof(H17c)=Sof(C18A)=Sof(H18a)=Sof(H18b)=Sof(H18c)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8), C24(H24), C26(H26), C33A(H33A), C33B(H33B), C49(H49)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23a,H23b), C48(H48a,H48b)
5.c Me refined with riding coordinates:
 C16A(H16a,H16b,H16c), C17A(H17a,H17b,H17c), C17B(H17d,H17e,H17f), C18A(H18a,
 H18b,H18c), C18B(H18d,H18e,H18f)
5.d 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),
 C16B(H16d,H16e,H16f), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c), C22(H22a,H22b,
 H22c), C25(H25a,H25b,H25c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C29(H29a,
 H29b,H29c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c),
 C34A(H34a,H34b,H34c), C34B(H34d,H34e,H34f), C35A(H35a,H35b,H35c), C35B(H35d,
 H35e,H35f), C36A(H36a,H36b,H36c), C36B(H36d,H36e,H36f), C37(H37a,H37b,H37c),
 C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C41(H41a,H41b,H41c), C42(H42a,H42b,
 H42c), C43(H43a,H43b,H43c), C45(H45a,H45b,H45c), C46(H46a,H46b,H46c), C47(H47a,
 H47b,H47c), C50(H50a,H50b,H50c)
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         r2SCAN
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2025-09-26_20-30-43
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
S1 S 0.73753(3) 0.65684(2) 0.83841(2) 0.02462(8) Uani 1.000000 . . . .
S2 S 0.60252(3) 0.61576(2) 1.01622(2) 0.02017(8) Uani 1.000000 . . . .
S3 S 0.79550(3) 0.22081(2) 0.64549(2) 0.02390(8) Uani 1.000000 . . . .
S4 S 0.81137(3) 0.09460(2) 0.49847(2) 0.02313(8) Uani 1.000000 . . . .
P1 P 0.73222(3) 0.53940(2) 0.84656(2) 0.02100(8) Uani 1.000000 . . . .
P2 P 0.91168(3) 0.12141(2) 0.67933(2) 0.02193(8) Uani 1.000000 . . . .
Si1 Si 0.88278(3) 0.77489(3) 0.95621(2) 0.02221(9) Uani 1.000000 . . . .
Si2 Si 0.69687(3) 0.78976(2) 1.08695(2) 0.02013(9) Uani 1.000000 . . . .
Si3 Si 0.51215(3) 0.88557(2) 0.83317(2) 0.01867(8) Uani 1.000000 . . . .
Si4 Si 0.34749(3) 0.79732(2) 0.93160(2) 0.01891(8) Uani 1.000000 . . . .
Si5 Si 0.48116(4) 0.24687(3) 0.61599(3) 0.02991(10) Uani 1.000000 . . . .
Si6 Si 0.50433(4) 0.22172(3) 0.44475(3) 0.02926(11) Uani 1.000000 . . . .
Si7A Si 0.75963(7) 0.40727(4) 0.47025(4) 0.02516(14) Uani 0.7597(15) . U P 1
Si7B Si 0.7953(2) 0.40346(16) 0.48296(15) 0.0275(2) Uani 0.2403(15) . U P 2
Si8 Si 0.89758(4) 0.27919(3) 0.36846(2) 0.02463(9) Uani 1.000000 . U . .
Al1 Al 0.63188(4) 0.72459(2) 0.94015(2) 0.01580(9) Uani 1.000000 . . . .
Al2 Al 0.73436(4) 0.22355(3) 0.51879(2) 0.01911(9) Uani 1.000000 . . . .
C1 C 0.73066(11) 0.78475(8) 0.98430(8) 0.0179(3) Uani 1.000000 . . . .
H1 H 0.69416(11) 0.84785(8) 0.96111(8) 0.0215(3) Uiso 1.000000 R . . .
C2 C 0.90639(14) 0.80227(12) 0.85354(9) 0.0356(4) Uani 1.000000 . . . .
H2a H 0.8783(9) 0.7601(4) 0.82190(9) 0.0533(6) Uiso 1.000000 GR . . .
H2b H 0.8583(8) 0.8634(3) 0.83747(15) 0.0533(6) Uiso 1.000000 GR . . .
H2c H 0.99634(19) 0.7994(7) 0.84131(13) 0.0533(6) Uiso 1.000000 GR . . .
C3 C 0.97144(14) 0.67169(11) 0.98115(10) 0.0363(4) Uani 1.000000 . . . .
H3a H 0.9581(7) 0.6532(3) 1.04068(17) 0.0545(6) Uiso 1.000000 GR . . .
H3b H 0.9474(7) 0.62925(16) 0.9478(5) 0.0545(6) Uiso 1.000000 GR . . .
H3c H 1.06058(15) 0.67236(19) 0.9696(6) 0.0545(6) Uiso 1.000000 GR . . .
C4 C 0.95207(15) 0.84432(13) 1.00147(10) 0.0422(5) Uani 1.000000 . . . .
H4a H 0.9003(5) 0.90558(18) 0.9940(6) 0.0633(7) Uiso 1.000000 GR . . .
H4b H 0.9602(9) 0.8243(4) 1.06128(17) 0.0633(7) Uiso 1.000000 GR . . .
H4c H 1.0359(4) 0.8433(6) 0.9754(5) 0.0633(7) Uiso 1.000000 GR . . .
C5 C 0.77887(15) 0.70167(10) 1.14681(8) 0.0312(4) Uani 1.000000 . . . .
H5a H 0.7692(8) 0.64583(10) 1.1269(4) 0.0468(6) Uiso 1.000000 GR . . .
H5b H 0.8682(2) 0.7039(4) 1.1436(5) 0.0468(6) Uiso 1.000000 GR . . .
H5c H 0.7471(6) 0.7038(4) 1.20490(14) 0.0468(6) Uiso 1.000000 GR . . .
C6 C 0.72619(14) 0.88277(10) 1.11987(10) 0.0329(4) Uani 1.000000 . . . .
H6a H 0.81733(15) 0.8789(3) 1.1174(6) 0.0493(6) Uiso 1.000000 GR . . .
H6b H 0.6846(8) 0.93571(11) 1.0838(4) 0.0493(6) Uiso 1.000000 GR . . .
H6c H 0.6938(8) 0.8878(4) 1.1776(2) 0.0493(6) Uiso 1.000000 GR . . .
C7 C 0.54233(13) 0.79794(10) 1.10961(9) 0.0302(4) Uani 1.000000 . . . .
H7a H 0.5213(2) 0.7398(2) 1.1060(6) 0.0453(5) Uiso 1.000000 GR . . .
H7b H 0.5226(2) 0.8152(6) 1.1664(2) 0.0453(5) Uiso 1.000000 GR . . .
H7c H 0.49304(13) 0.8435(5) 1.0697(4) 0.0453(5) Uiso 1.000000 GR . . .
C8 C 0.49354(11) 0.78996(8) 0.88949(7) 0.0171(3) Uani 1.000000 . . . .
H8 H 0.49014(11) 0.75256(8) 0.84336(7) 0.0205(3) Uiso 1.000000 R . . .
C9 C 0.54210(14) 0.96227(9) 0.89135(9) 0.0305(4) Uani 1.000000 . . . .
H9a H 0.4916(7) 0.9615(4) 0.9438(3) 0.0458(6) Uiso 1.000000 GR . . .
H9b H 0.6318(2) 0.9478(4) 0.9038(5) 0.0458(6) Uiso 1.000000 GR . . .
H9c H 0.5203(9) 1.02210(12) 0.8603(3) 0.0458(6) Uiso 1.000000 GR . . .
C10 C 0.38671(13) 0.93769(9) 0.77601(8) 0.0251(3) Uani 1.000000 . . . .
H10a H 0.3679(5) 0.8964(2) 0.7391(4) 0.0377(5) Uiso 1.000000 GR . . .
H10b H 0.3136(3) 0.9564(6) 0.81343(8) 0.0377(5) Uiso 1.000000 GR . . .
H10c H 0.4058(3) 0.9906(4) 0.7422(4) 0.0377(5) Uiso 1.000000 GR . . .
C11 C 0.63070(13) 0.86467(11) 0.76128(9) 0.0331(4) Uani 1.000000 . . . .
H11a H 0.71006(19) 0.8392(6) 0.78947(9) 0.0496(6) Uiso 1.000000 GR . . .
H11b H 0.6140(5) 0.8219(5) 0.7252(4) 0.0496(6) Uiso 1.000000 GR . . .
H11c H 0.6370(6) 0.92078(14) 0.7273(4) 0.0496(6) Uiso 1.000000 GR . . .
C12 C 0.33081(13) 0.71472(9) 1.00684(9) 0.0276(3) Uani 1.000000 . . . .
H12a H 0.3643(8) 0.65632(9) 0.9859(2) 0.0413(5) Uiso 1.000000 GR . . .
H12b H 0.3771(7) 0.7193(4) 1.0558(2) 0.0413(5) Uiso 1.000000 GR . . .
H12c H 0.24126(15) 0.7205(4) 1.0226(4) 0.0413(5) Uiso 1.000000 GR . . .
C13 C 0.28749(13) 0.89421(9) 0.97343(8) 0.0257(3) Uani 1.000000 . . . .
H13a H 0.3397(5) 0.8992(3) 1.0193(4) 0.0385(5) Uiso 1.000000 GR . . .
H13b H 0.2866(8) 0.94497(9) 0.93044(16) 0.0385(5) Uiso 1.000000 GR . . .
H13c H 0.2012(3) 0.8948(3) 0.9949(5) 0.0385(5) Uiso 1.000000 GR . . .
C14 C 0.25047(14) 0.78794(11) 0.85730(9) 0.0344(4) Uani 1.000000 . . . .
H14a H 0.2444(8) 0.8392(4) 0.8143(3) 0.0516(6) Uiso 1.000000 GR . . .
H14b H 0.2840(5) 0.7321(4) 0.8318(4) 0.0516(6) Uiso 1.000000 GR . . .
H14c H 0.1666(3) 0.7870(7) 0.88253(15) 0.0516(6) Uiso 1.000000 GR . . .
C15 C 0.60502(14) 0.52525(10) 0.80224(9) 0.0292(3) Uani 1.000000 . U . .
C16A C 0.5049(3) 0.5618(2) 0.8556(2) 0.0287(4) Uani 0.521(3) . U P 1
H16a H 0.5117(3) 0.5258(2) 0.9102(2) 0.0431(5) Uiso 0.521(3) R . P 1
H16b H 0.5082(3) 0.6237(2) 0.8626(2) 0.0431(5) Uiso 0.521(3) R . P 1
H16c H 0.4247(3) 0.5614(2) 0.8314(2) 0.0431(5) Uiso 0.521(3) R . P 1
C16B C 0.4972(3) 0.5836(2) 0.8257(2) 0.0292(4) Uani 0.479(3) . U P 2
H16d H 0.4867(10) 0.5772(10) 0.8868(2) 0.0437(5) Uiso 0.479(3) GR . P 2
H16e H 0.5033(8) 0.6453(2) 0.8060(11) 0.0437(5) Uiso 0.479(3) GR . P 2
H16f H 0.4246(4) 0.5700(9) 0.8011(10) 0.0437(5) Uiso 0.479(3) GR . P 2
C17A C 0.5941(3) 0.5748(2) 0.72871(19) 0.0304(4) Uani 0.521(3) . U P 1
H17a H 0.5916(3) 0.6374(2) 0.73665(19) 0.0456(5) Uiso 0.521(3) R . P 1
H17b H 0.6666(3) 0.5524(2) 0.69195(19) 0.0456(5) Uiso 0.521(3) R . P 1
H17c H 0.5162(3) 0.5712(2) 0.70329(19) 0.0456(5) Uiso 0.521(3) R . P 1
C17B C 0.6112(3) 0.5408(3) 0.7130(2) 0.0303(4) Uani 0.479(3) . U P 2
H17d H 0.6867(3) 0.5011(3) 0.6913(2) 0.0454(5) Uiso 0.479(3) R . P 2
H17e H 0.5360(3) 0.5285(3) 0.6905(2) 0.0454(5) Uiso 0.479(3) R . P 2
H17f H 0.6150(3) 0.6035(3) 0.6962(2) 0.0454(5) Uiso 0.479(3) R . P 2
C18A C 0.6095(3) 0.4379(2) 0.8000(2) 0.0296(4) Uani 0.521(3) . U P 1
H18a H 0.6175(3) 0.4071(2) 0.8568(2) 0.0444(7) Uiso 0.521(3) R . P 1
H18b H 0.5320(3) 0.4307(2) 0.7765(2) 0.0444(7) Uiso 0.521(3) R . P 1
H18c H 0.6823(3) 0.4119(2) 0.7651(2) 0.0444(7) Uiso 0.521(3) R . P 1
C18B C 0.5818(4) 0.4376(3) 0.8188(2) 0.0296(4) Uani 0.479(3) . U P 2
H18d H 0.6570(4) 0.3935(3) 0.8029(2) 0.0445(6) Uiso 0.479(3) R . P 2
H18e H 0.5619(4) 0.4255(3) 0.8786(2) 0.0445(6) Uiso 0.479(3) R . P 2
H18f H 0.5105(4) 0.4332(3) 0.7865(2) 0.0445(6) Uiso 0.479(3) R . P 2
C19 C 0.86860(13) 0.48769(9) 0.80262(8) 0.0253(3) Uani 1.000000 . . . .
C20 C 0.88386(16) 0.52401(11) 0.72179(9) 0.0394(4) Uani 1.000000 . . . .
H20a H 0.8235(7) 0.5083(6) 0.68662(16) 0.0591(7) Uiso 1.000000 GR . . .
H20b H 0.8690(10) 0.58949(13) 0.71998(13) 0.0591(7) Uiso 1.000000 GR . . .
H20c H 0.9699(4) 0.5002(6) 0.7010(2) 0.0591(7) Uiso 1.000000 GR . . .
C21 C 0.87894(16) 0.39675(10) 0.80390(11) 0.0402(4) Uani 1.000000 . . . .
H21a H 0.8603(10) 0.37149(15) 0.86070(17) 0.0603(7) Uiso 1.000000 GR . . .
H21b H 0.8190(7) 0.38569(10) 0.7656(5) 0.0603(7) Uiso 1.000000 GR . . .
H21c H 0.9649(3) 0.36824(14) 0.7863(6) 0.0603(7) Uiso 1.000000 GR . . .
C22 C 0.96283(14) 0.50228(11) 0.84818(10) 0.0373(4) Uani 1.000000 . . . .
H22a H 0.9611(6) 0.56670(13) 0.8430(5) 0.0559(6) Uiso 1.000000 GR . . .
H22b H 0.9502(6) 0.4808(6) 0.90707(14) 0.0559(6) Uiso 1.000000 GR . . .
H22c H 1.04456(16) 0.4698(6) 0.8270(4) 0.0559(6) Uiso 1.000000 GR . . .
C23 C 0.73099(14) 0.49134(9) 0.94266(8) 0.0274(3) Uani 1.000000 . . . .
H23a H 0.65284(14) 0.46816(9) 0.95242(8) 0.0329(4) Uiso 1.000000 R . . .
H23b H 0.80330(14) 0.43874(9) 0.94769(8) 0.0329(4) Uiso 1.000000 R . . .
C24 C 0.73710(13) 0.54346(9) 1.00522(8) 0.0222(3) Uani 1.000000 . . . .
H24 H 0.80579(13) 0.57663(9) 0.99100(8) 0.0266(4) Uiso 1.000000 R . . .
C25 C 0.76325(14) 0.48876(9) 1.07823(8) 0.0272(3) Uani 1.000000 . . . .
H25a H 0.7600(9) 0.52557(9) 1.12436(13) 0.0408(5) Uiso 1.000000 GR . . .
H25b H 0.7008(5) 0.4515(5) 1.0892(3) 0.0408(5) Uiso 1.000000 GR . . .
H25c H 0.8476(4) 0.4500(4) 1.0734(2) 0.0408(5) Uiso 1.000000 GR . . .
C26 C 0.56508(12) 0.25519(9) 0.52602(8) 0.0243(3) Uani 1.000000 . . . .
H26 H 0.54897(12) 0.32162(9) 0.51127(8) 0.0292(4) Uiso 1.000000 R . . .
C27 C 0.51321(15) 0.31034(11) 0.68664(10) 0.0377(4) Uani 1.000000 . . . .
H27a H 0.6014(3) 0.2893(5) 0.7023(5) 0.0566(6) Uiso 1.000000 GR . . .
H27b H 0.4990(9) 0.37314(15) 0.6624(2) 0.0566(6) Uiso 1.000000 GR . . .
H27c H 0.4579(7) 0.3056(6) 0.7364(3) 0.0566(6) Uiso 1.000000 GR . . .
C28 C 0.49647(18) 0.14101(11) 0.66139(10) 0.0470(5) Uani 1.000000 . . . .
H28a H 0.4798(11) 0.1029(2) 0.6207(2) 0.0704(8) Uiso 1.000000 GR . . .
H28b H 0.5824(4) 0.1184(3) 0.6810(7) 0.0704(8) Uiso 1.000000 GR . . .
H28c H 0.4362(8) 0.14003(16) 0.7090(5) 0.0704(8) Uiso 1.000000 GR . . .
C29 C 0.32546(16) 0.28717(15) 0.60442(12) 0.0578(6) Uani 1.000000 . . . .
H29a H 0.31142(17) 0.3456(4) 0.5707(7) 0.0866(9) Uiso 1.000000 GR . . .
H29b H 0.2910(3) 0.2452(4) 0.5764(7) 0.0866(9) Uiso 1.000000 GR . . .
H29c H 0.2833(2) 0.2942(9) 0.65949(13) 0.0866(9) Uiso 1.000000 GR . . .
C30 C 0.49725(19) 0.11299(12) 0.45949(11) 0.0549(6) Uani 1.000000 . . . .
H30a H 0.5800(3) 0.07631(14) 0.4754(8) 0.0824(9) Uiso 1.000000 GR . . .
H30b H 0.4345(9) 0.10438(19) 0.5041(5) 0.0824(9) Uiso 1.000000 GR . . .
H30c H 0.4731(12) 0.0948(3) 0.4076(3) 0.0824(9) Uiso 1.000000 GR . . .
C31 C 0.35874(15) 0.28272(15) 0.42179(11) 0.0549(6) Uani 1.000000 . . . .
H31a H 0.29631(18) 0.2612(6) 0.4603(5) 0.0823(9) Uiso 1.000000 GR . . .
H31b H 0.3546(4) 0.3461(2) 0.4275(8) 0.0823(9) Uiso 1.000000 GR . . .
H31c H 0.3408(5) 0.2763(7) 0.3642(3) 0.0823(9) Uiso 1.000000 GR . . .
C32 C 0.59240(14) 0.23634(11) 0.35760(9) 0.0338(4) Uani 1.000000 . . . .
H32a H 0.6050(8) 0.2979(2) 0.3502(3) 0.0507(6) Uiso 1.000000 GR . . .
H32b H 0.6744(4) 0.1940(5) 0.3622(3) 0.0507(6) Uiso 1.000000 GR . . .
H32c H 0.5494(5) 0.2256(7) 0.30935(12) 0.0507(6) Uiso 1.000000 GR . . .
C33A C 0.81836(19) 0.29795(14) 0.46060(12) 0.0245(3) Uani 0.7597(15) . U P 1
H33A H 0.89211(19) 0.28804(14) 0.49719(12) 0.0293(3) Uiso 0.7597(15) R . P 1
C33B C 0.7911(6) 0.3090(5) 0.4445(4) 0.0251(3) Uani 0.2403(15) . U P 2
H33B H 0.7146(6) 0.3310(5) 0.4102(4) 0.0301(3) Uiso 0.2403(15) R . P 2
C34A C 0.71622(19) 0.42390(13) 0.56999(12) 0.0296(3) Uani 0.7597(15) . U P 1
H34a H 0.6495(8) 0.3920(7) 0.5886(3) 0.0444(5) Uiso 0.7597(15) GR . P 1
H34b H 0.7890(3) 0.4011(8) 0.60542(16) 0.0444(5) Uiso 0.7597(15) GR . P 1
H34c H 0.6849(11) 0.48828(15) 0.57413(18) 0.0444(5) Uiso 0.7597(15) GR . P 1
C34B C 0.6557(6) 0.4458(4) 0.5306(4) 0.0280(4) Uani 0.2403(15) . U P 2
H34d H 0.6461(17) 0.4088(16) 0.5833(12) 0.0420(5) Uiso 0.2403(15) GR . P 2
H34e H 0.6531(15) 0.5075(10) 0.542(2) 0.0420(5) Uiso 0.2403(15) GR . P 2
H34f H 0.5870(6) 0.446(2) 0.4941(11) 0.0420(5) Uiso 0.2403(15) GR . P 2
C35A C 0.63157(18) 0.45230(13) 0.41346(12) 0.0302(3) Uani 0.7597(15) . U P 1
H35a H 0.6555(3) 0.4532(8) 0.35381(12) 0.0452(5) Uiso 0.7597(15) GR . P 1
H35b H 0.5681(5) 0.4162(5) 0.4266(6) 0.0452(5) Uiso 0.7597(15) GR . P 1
H35c H 0.5965(7) 0.5138(3) 0.4269(6) 0.0452(5) Uiso 0.7597(15) GR . P 1
C35B C 0.8164(6) 0.4878(4) 0.4084(4) 0.0279(4) Uani 0.2403(15) . U P 2
H35d H 0.809(4) 0.5433(7) 0.4345(5) 0.0419(5) Uiso 0.2403(15) GR . P 2
H35e H 0.9003(15) 0.4715(12) 0.3815(17) 0.0419(5) Uiso 0.2403(15) GR . P 2
H35f H 0.752(2) 0.4969(18) 0.3664(14) 0.0419(5) Uiso 0.2403(15) GR . P 2
C36A C 0.86633(19) 0.47054(13) 0.44437(13) 0.0305(3) Uani 0.7597(15) . U P 1
H36a H 0.9413(5) 0.4468(5) 0.4777(6) 0.0458(5) Uiso 0.7597(15) GR . P 1
H36b H 0.8901(9) 0.4691(7) 0.3848(2) 0.0458(5) Uiso 0.7597(15) GR . P 1
H36c H 0.8297(5) 0.5326(2) 0.4555(8) 0.0458(5) Uiso 0.7597(15) GR . P 1
C36B C 0.9078(6) 0.3956(4) 0.5519(4) 0.0272(4) Uani 0.2403(15) . U P 2
H36d H 0.907(2) 0.4555(5) 0.5676(19) 0.0408(6) Uiso 0.2403(15) GR . P 2
H36e H 0.892(2) 0.356(2) 0.6018(11) 0.0408(6) Uiso 0.2403(15) GR . P 2
H36f H 0.9904(7) 0.371(2) 0.5264(9) 0.0408(6) Uiso 0.2403(15) GR . P 2
C37 C 0.84122(15) 0.34925(10) 0.28439(9) 0.0334(3) Uani 1.000000 . U . .
H37a H 0.8955(6) 0.3336(4) 0.23515(15) 0.0501(5) Uiso 1.000000 GR . . .
H37b H 0.7554(4) 0.3438(5) 0.2750(4) 0.0501(5) Uiso 1.000000 GR . . .
H37c H 0.8400(9) 0.41119(12) 0.2941(3) 0.0501(5) Uiso 1.000000 GR . . .
C38 C 1.04591(14) 0.28832(11) 0.38108(10) 0.0339(3) Uani 1.000000 . U . .
H38a H 1.0846(3) 0.2422(4) 0.4248(5) 0.0508(5) Uiso 1.000000 GR . . .
H38b H 1.0949(3) 0.2801(7) 0.3284(2) 0.0508(5) Uiso 1.000000 GR . . .
H38c H 1.04477(15) 0.3480(3) 0.3974(6) 0.0508(5) Uiso 1.000000 GR . . .
C39 C 0.91530(14) 0.17537(10) 0.33903(9) 0.0303(3) Uani 1.000000 . U . .
H39a H 0.9729(7) 0.1689(2) 0.2899(4) 0.0455(4) Uiso 1.000000 GR . . .
H39b H 0.9502(8) 0.13067(10) 0.3849(2) 0.0455(4) Uiso 1.000000 GR . . .
H39c H 0.83316(19) 0.1661(2) 0.3252(6) 0.0455(4) Uiso 1.000000 GR . . .
C40 C 1.05679(13) 0.13792(10) 0.65930(9) 0.0277(3) Uani 1.000000 . . . .
C41 C 1.06063(14) 0.17339(11) 0.57697(8) 0.0312(4) Uani 1.000000 . . . .
H41a H 1.0263(9) 0.1369(4) 0.54225(11) 0.0468(6) Uiso 1.000000 GR . . .
H41b H 1.0102(8) 0.2351(2) 0.57122(13) 0.0468(6) Uiso 1.000000 GR . . .
H41c H 1.14812(17) 0.1734(6) 0.5588(2) 0.0468(6) Uiso 1.000000 GR . . .
C42 C 1.08085(16) 0.19900(12) 0.70853(9) 0.0396(5) Uani 1.000000 . . . .
H42a H 1.0118(5) 0.2525(3) 0.7048(5) 0.0594(7) Uiso 1.000000 GR . . .
H42b H 1.0879(10) 0.1720(3) 0.76671(14) 0.0594(7) Uiso 1.000000 GR . . .
H42c H 1.1600(5) 0.2160(5) 0.6892(4) 0.0594(7) Uiso 1.000000 GR . . .
C43 C 1.14751(15) 0.05937(11) 0.66897(11) 0.0420(5) Uani 1.000000 . . . .
H43a H 1.1417(7) 0.0307(4) 0.7262(2) 0.0630(7) Uiso 1.000000 GR . . .
H43b H 1.1342(6) 0.0188(3) 0.6294(5) 0.0630(7) Uiso 1.000000 GR . . .
H43c H 1.23117(16) 0.07269(14) 0.6581(7) 0.0630(7) Uiso 1.000000 GR . . .
C44 C 0.87814(16) 0.09824(10) 0.78129(8) 0.0326(4) Uani 1.000000 . . . .
C45 C 0.97251(18) 0.03309(11) 0.81927(9) 0.0449(5) Uani 1.000000 . . . .
H45a H 0.9920(8) -0.0191(3) 0.7873(4) 0.0673(8) Uiso 1.000000 GR . . .
H45b H 1.0481(4) 0.0571(3) 0.8212(6) 0.0673(8) Uiso 1.000000 GR . . .
H45c H 0.9444(4) 0.0149(6) 0.8763(3) 0.0673(8) Uiso 1.000000 GR . . .
C46 C 0.76863(17) 0.06723(13) 0.78715(9) 0.0442(5) Uani 1.000000 . . . .
H46a H 0.7014(3) 0.1127(3) 0.7594(6) 0.0663(7) Uiso 1.000000 GR . . .
H46b H 0.7822(3) 0.0118(4) 0.7600(6) 0.0663(7) Uiso 1.000000 GR . . .
H46c H 0.7443(6) 0.0550(7) 0.84616(9) 0.0663(7) Uiso 1.000000 GR . . .
C47 C 0.85581(18) 0.17445(11) 0.82222(9) 0.0415(5) Uani 1.000000 . . . .
H47a H 0.9323(3) 0.1983(4) 0.8190(6) 0.0622(7) Uiso 1.000000 GR . . .
H47b H 0.7870(7) 0.2197(3) 0.7958(4) 0.0622(7) Uiso 1.000000 GR . . .
H47c H 0.8323(10) 0.15953(19) 0.88094(18) 0.0622(7) Uiso 1.000000 GR . . .
C48 C 0.90503(13) 0.03292(9) 0.63428(8) 0.0251(3) Uani 1.000000 . . . .
H48a H 0.97955(13) 0.01984(9) 0.59547(8) 0.0301(4) Uiso 1.000000 R . . .
H48b H 0.91221(13) -0.01893(9) 0.67799(8) 0.0301(4) Uiso 1.000000 R . . .
C49 C 0.79893(13) 0.03836(9) 0.59037(8) 0.0228(3) Uani 1.000000 . . . .
H49 H 0.72306(13) 0.06954(9) 0.62187(8) 0.0273(4) Uiso 1.000000 R . . .
C50 C 0.78684(15) -0.04629(10) 0.57918(9) 0.0304(4) Uani 1.000000 . . . .
H50a H 0.7120(5) -0.04216(10) 0.5469(5) 0.0457(6) Uiso 1.000000 GR . . .
H50b H 0.8618(4) -0.0770(2) 0.5489(5) 0.0457(6) Uiso 1.000000 GR . . .
H50c H 0.7781(9) -0.0802(2) 0.63377(9) 0.0457(6) Uiso 1.000000 GR . . .


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 2.0247(5) . ?
S1 Al1 2.4334(6) . ?
S2 Al1 2.2723(5) . ?
S2 C24 1.8372(15) . ?
S3 P2 2.0174(6) . ?
S3 Al2 2.4389(5) . ?
S4 Al2 2.2683(6) . ?
S4 C49 1.8357(14) . ?
P1 C15 1.8635(17) . ?
P1 C19 1.8768(16) . ?
P1 C23 1.8324(15) . ?
P2 C40 1.8628(16) . ?
P2 C44 1.8765(16) . ?
P2 C48 1.8274(15) . ?
Si1 C1 1.8686(14) . ?
Si1 C2 1.8784(16) . ?
Si1 C3 1.8784(17) . ?
Si1 C4 1.8915(18) . ?
Si2 C1 1.8804(14) . ?
Si2 C5 1.8778(16) . ?
Si2 C6 1.8841(16) . ?
Si2 C7 1.8815(16) . ?
Si3 C8 1.8818(14) . ?
Si3 C9 1.8884(16) . ?
Si3 C10 1.8875(14) . ?
Si3 C11 1.8838(17) . ?
Si4 C8 1.8769(14) . ?
Si4 C12 1.8846(15) . ?
Si4 C13 1.8867(16) . ?
Si4 C14 1.8847(15) . ?
Si5 C26 1.8744(16) . ?
Si5 C27 1.8841(18) . ?
Si5 C28 1.8816(19) . ?
Si5 C29 1.884(2) . ?
Si6 C26 1.8849(16) . ?
Si6 C30 1.8798(19) . ?
Si6 C31 1.8895(18) . ?
Si6 C32 1.8747(17) . ?
Si7A C33A 1.880(3) . ?
Si7A C34A 1.881(2) . ?
Si7A C35A 1.884(2) . ?
Si7A C36A 1.883(2) . ?
Si7B C33B 1.853(8) . ?
Si7B C34B 1.891(8) . ?
Si7B C35B 1.910(7) . ?
Si7B C36B 1.879(7) . ?
Si8 C33A 1.895(2) . ?
Si8 C33B 1.865(8) . ?
Si8 C37 1.8842(16) . ?
Si8 C38 1.8807(16) . ?
Si8 C39 1.8852(17) . ?
Al1 C1 2.0078(14) . ?
Al1 C8 2.0088(14) . ?
Al2 C26 2.0127(15) . ?
Al2 C33A 1.985(2) . ?
Al2 C33B 2.080(7) . ?
C1 H1 1.1180 . ?
C2 H2a 1.0970 . ?
C2 H2b 1.0970 . ?
C2 H2c 1.0970 . ?
C3 H3a 1.0970 . ?
C3 H3b 1.0970 . ?
C3 H3c 1.0970 . ?
C4 H4a 1.0970 . ?
C4 H4b 1.0970 . ?
C4 H4c 1.0970 . ?
C5 H5a 1.0970 . ?
C5 H5b 1.0970 . ?
C5 H5c 1.0970 . ?
C6 H6a 1.0970 . ?
C6 H6b 1.0970 . ?
C6 H6c 1.0970 . ?
C7 H7a 1.0970 . ?
C7 H7b 1.0970 . ?
C7 H7c 1.0970 . ?
C8 H8 1.1180 . ?
C9 H9a 1.0970 . ?
C9 H9b 1.0970 . ?
C9 H9c 1.0970 . ?
C10 H10a 1.0970 . ?
C10 H10b 1.0970 . ?
C10 H10c 1.0970 . ?
C11 H11a 1.0970 . ?
C11 H11b 1.0970 . ?
C11 H11c 1.0970 . ?
C12 H12a 1.0970 . ?
C12 H12b 1.0970 . ?
C12 H12c 1.0970 . ?
C13 H13a 1.0970 . ?
C13 H13b 1.0970 . ?
C13 H13c 1.0970 . ?
C14 H14a 1.0970 . ?
C14 H14b 1.0970 . ?
C14 H14c 1.0970 . ?
C15 C16A 1.570(4) . ?
C15 C16B 1.533(4) . ?
C15 C17A 1.487(3) . ?
C15 C17B 1.600(4) . ?
C15 C18A 1.497(4) . ?
C15 C18B 1.589(4) . ?
C16A H16a 1.0970 . ?
C16A H16b 1.0970 . ?
C16A H16c 1.0970 . ?
C16B H16d 1.0970 . ?
C16B H16e 1.0970 . ?
C16B H16f 1.0970 . ?
C17A H17a 1.0970 . ?
C17A H17b 1.0970 . ?
C17A H17c 1.0970 . ?
C17B H17d 1.0970 . ?
C17B H17e 1.0970 . ?
C17B H17f 1.0970 . ?
C18A H18a 1.0970 . ?
C18A H18b 1.0970 . ?
C18A H18c 1.0970 . ?
C18B H18d 1.0970 . ?
C18B H18e 1.0970 . ?
C18B H18f 1.0970 . ?
C19 C20 1.536(2) . ?
C19 C21 1.539(2) . ?
C19 C22 1.534(2) . ?
C20 H20a 1.0970 . ?
C20 H20b 1.0970 . ?
C20 H20c 1.0970 . ?
C21 H21a 1.0970 . ?
C21 H21b 1.0970 . ?
C21 H21c 1.0970 . ?
C22 H22a 1.0970 . ?
C22 H22b 1.0970 . ?
C22 H22c 1.0970 . ?
C23 H23a 1.1110 . ?
C23 H23b 1.1110 . ?
C23 C24 1.536(2) . ?
C24 H24 1.1180 . ?
C24 C25 1.5324(19) . ?
C25 H25a 1.0970 . ?
C25 H25b 1.0970 . ?
C25 H25c 1.0970 . ?
C26 H26 1.1180 . ?
C27 H27a 1.0970 . ?
C27 H27b 1.0970 . ?
C27 H27c 1.0970 . ?
C28 H28a 1.0970 . ?
C28 H28b 1.0970 . ?
C28 H28c 1.0970 . ?
C29 H29a 1.0970 . ?
C29 H29b 1.0970 . ?
C29 H29c 1.0970 . ?
C30 H30a 1.0970 . ?
C30 H30b 1.0970 . ?
C30 H30c 1.0970 . ?
C31 H31a 1.0970 . ?
C31 H31b 1.0970 . ?
C31 H31c 1.0970 . ?
C32 H32a 1.0970 . ?
C32 H32b 1.0970 . ?
C32 H32c 1.0970 . ?
C33A H33A 1.1180 . ?
C33B H33B 1.1180 . ?
C34A H34a 1.0970 . ?
C34A H34b 1.0970 . ?
C34A H34c 1.0970 . ?
C34B H34d 1.0970 . ?
C34B H34e 1.0970 . ?
C34B H34f 1.0970 . ?
C35A H35a 1.0970 . ?
C35A H35b 1.0970 . ?
C35A H35c 1.0970 . ?
C35B H35d 1.0970 . ?
C35B H35e 1.0970 . ?
C35B H35f 1.0970 . ?
C36A H36a 1.0970 . ?
C36A H36b 1.0970 . ?
C36A H36c 1.0970 . ?
C36B H36d 1.0970 . ?
C36B H36e 1.0970 . ?
C36B H36f 1.0970 . ?
C37 H37a 1.0970 . ?
C37 H37b 1.0970 . ?
C37 H37c 1.0970 . ?
C38 H38a 1.0970 . ?
C38 H38b 1.0970 . ?
C38 H38c 1.0970 . ?
C39 H39a 1.0970 . ?
C39 H39b 1.0970 . ?
C39 H39c 1.0970 . ?
C40 C41 1.541(2) . ?
C40 C42 1.539(2) . ?
C40 C43 1.541(2) . ?
C41 H41a 1.0970 . ?
C41 H41b 1.0970 . ?
C41 H41c 1.0970 . ?
C42 H42a 1.0970 . ?
C42 H42b 1.0970 . ?
C42 H42c 1.0970 . ?
C43 H43a 1.0970 . ?
C43 H43b 1.0970 . ?
C43 H43c 1.0970 . ?
C44 C45 1.544(2) . ?
C44 C46 1.540(2) . ?
C44 C47 1.542(2) . ?
C45 H45a 1.0970 . ?
C45 H45b 1.0970 . ?
C45 H45c 1.0970 . ?
C46 H46a 1.0970 . ?
C46 H46b 1.0970 . ?
C46 H46c 1.0970 . ?
C47 H47a 1.0970 . ?
C47 H47b 1.0970 . ?
C47 H47c 1.0970 . ?
C48 H48a 1.1110 . ?
C48 H48b 1.1110 . ?
C48 C49 1.537(2) . ?
C49 H49 1.1180 . ?
C49 C50 1.534(2) . ?
C50 H50a 1.0970 . ?
C50 H50b 1.0970 . ?
C50 H50c 1.0970 . ?

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
Al1 S1 P1 112.21(2) . . ?
C24 S2 Al1 101.88(5) . . ?
Al2 S3 P2 113.90(2) . . ?
C49 S4 Al2 103.58(5) . . ?
C15 P1 S1 111.17(6) . . ?
C19 P1 S1 105.50(5) . . ?
C19 P1 C15 113.77(7) . . ?
C23 P1 S1 114.12(5) . . ?
C23 P1 C15 107.11(7) . . ?
C23 P1 C19 105.17(7) . . ?
C40 P2 S3 110.79(5) . . ?
C44 P2 S3 105.36(6) . . ?
C44 P2 C40 113.69(7) . . ?
C48 P2 S3 114.31(5) . . ?
C48 P2 C40 106.14(8) . . ?
C48 P2 C44 106.68(7) . . ?
C2 Si1 C1 113.01(7) . . ?
C3 Si1 C1 113.61(7) . . ?
C3 Si1 C2 107.55(8) . . ?
C4 Si1 C1 113.34(7) . . ?
C4 Si1 C2 103.54(8) . . ?
C4 Si1 C3 104.97(9) . . ?
C5 Si2 C1 113.12(7) . . ?
C6 Si2 C1 111.97(7) . . ?
C6 Si2 C5 106.95(8) . . ?
C7 Si2 C1 111.71(7) . . ?
C7 Si2 C5 108.68(8) . . ?
C7 Si2 C6 103.88(8) . . ?
C9 Si3 C8 113.72(7) . . ?
C10 Si3 C8 113.70(7) . . ?
C10 Si3 C9 106.46(7) . . ?
C11 Si3 C8 110.84(7) . . ?
C11 Si3 C9 107.77(8) . . ?
C11 Si3 C10 103.69(7) . . ?
C12 Si4 C8 115.44(7) . . ?
C13 Si4 C8 113.97(7) . . ?
C13 Si4 C12 105.81(7) . . ?
C14 Si4 C8 109.08(7) . . ?
C14 Si4 C12 103.76(8) . . ?
C14 Si4 C13 108.10(8) . . ?
C27 Si5 C26 113.21(7) . . ?
C28 Si5 C26 113.81(8) . . ?
C28 Si5 C27 108.43(9) . . ?
C29 Si5 C26 112.79(8) . . ?
C29 Si5 C27 101.94(9) . . ?
C29 Si5 C28 105.75(10) . . ?
C30 Si6 C26 112.84(7) . . ?
C31 Si6 C26 113.12(9) . . ?
C31 Si6 C30 107.91(10) . . ?
C32 Si6 C26 110.20(7) . . ?
C32 Si6 C30 107.58(10) . . ?
C32 Si6 C31 104.73(8) . . ?
C34A Si7A C33A 111.16(10) . . ?
C35A Si7A C33A 113.74(11) . . ?
C35A Si7A C34A 106.36(11) . . ?
C36A Si7A C33A 112.70(11) . . ?
C36A Si7A C34A 104.61(10) . . ?
C36A Si7A C35A 107.66(10) . . ?
C34B Si7B C33B 110.5(3) . . ?
C35B Si7B C33B 113.6(4) . . ?
C35B Si7B C34B 103.9(3) . . ?
C36B Si7B C33B 115.6(3) . . ?
C36B Si7B C34B 107.2(3) . . ?
C36B Si7B C35B 105.1(3) . . ?
C33B Si8 C33A 13.7(2) . . ?
C37 Si8 C33A 116.37(9) . . ?
C37 Si8 C33B 103.8(2) . . ?
C38 Si8 C33A 106.51(9) . . ?
C38 Si8 C33B 117.5(2) . . ?
C38 Si8 C37 108.11(7) . . ?
C39 Si8 C33A 116.17(9) . . ?
C39 Si8 C33B 117.7(2) . . ?
C39 Si8 C37 104.95(7) . . ?
C39 Si8 C38 103.83(8) . . ?
S2 Al1 S1 99.24(2) . . ?
C1 Al1 S1 108.30(5) . . ?
C1 Al1 S2 113.20(4) . . ?
C8 Al1 S1 102.22(4) . . ?
C8 Al1 S2 114.22(4) . . ?
C8 Al1 C1 117.13(6) . . ?
S4 Al2 S3 99.30(2) . . ?
C26 Al2 S3 105.22(5) . . ?
C26 Al2 S4 116.62(5) . . ?
C33A Al2 S3 102.51(6) . . ?
C33A Al2 S4 110.84(7) . . ?
C33A Al2 C26 118.97(8) . . ?
C33B Al2 S3 112.5(2) . . ?
C33B Al2 S4 114.6(2) . . ?
C33B Al2 C26 108.0(2) . . ?
C33B Al2 C33A 12.40(19) . . ?
Si2 C1 Si1 115.03(7) . . ?
Al1 C1 Si1 122.58(8) . . ?
Al1 C1 Si2 110.82(7) . . ?
H1 C1 Si1 101.43(4) . . ?
H1 C1 Si2 101.43(4) . . ?
H1 C1 Al1 101.43(4) . . ?
H2a C2 Si1 109.5 . . ?
H2b C2 Si1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 Si1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 Si1 109.5 . . ?
H3b C3 Si1 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 Si1 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H4a C4 Si1 109.5 . . ?
H4b C4 Si1 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 Si1 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H5a C5 Si2 109.5 . . ?
H5b C5 Si2 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 Si2 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 Si2 109.5 . . ?
H6b C6 Si2 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 Si2 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H7a C7 Si2 109.5 . . ?
H7b C7 Si2 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 Si2 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
Si4 C8 Si3 112.90(7) . . ?
Al1 C8 Si3 115.17(7) . . ?
Al1 C8 Si4 123.10(7) . . ?
H8 C8 Si3 99.96(4) . . ?
H8 C8 Si4 99.96(4) . . ?
H8 C8 Al1 99.96(4) . . ?
H9a C9 Si3 109.5 . . ?
H9b C9 Si3 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 Si3 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 Si3 109.5 . . ?
H10b C10 Si3 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 Si3 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 Si3 109.5 . . ?
H11b C11 Si3 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 Si3 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 Si4 109.5 . . ?
H12b C12 Si4 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 Si4 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 Si4 109.5 . . ?
H13b C13 Si4 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 Si4 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 Si4 109.5 . . ?
H14b C14 Si4 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 Si4 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C16A C15 P1 103.87(16) . . ?
C16B C15 P1 112.54(17) . . ?
C16B C15 C16A 22.99(15) . . ?
C17A C15 P1 107.99(16) . . ?
C17A C15 C16A 108.6(2) . . ?
C17A C15 C16B 85.6(2) . . ?
C17B C15 P1 113.22(16) . . ?
C17B C15 C16A 126.7(2) . . ?
C17B C15 C16B 104.6(2) . . ?
C17B C15 C17A 24.52(16) . . ?
C18A C15 P1 110.58(18) . . ?
C18A C15 C16A 109.7(2) . . ?
C18A C15 C16B 121.9(2) . . ?
C18A C15 C17A 115.4(2) . . ?
C18A C15 C17B 91.9(2) . . ?
C18B C15 P1 114.56(18) . . ?
C18B C15 C16A 92.8(2) . . ?
C18B C15 C16B 106.8(2) . . ?
C18B C15 C17A 125.5(2) . . ?
C18B C15 C17B 104.3(2) . . ?
C18B C15 C18A 16.98(19) . . ?
H16a C16A C15 109.5 . . ?
H16b C16A C15 109.5 . . ?
H16b C16A H16a 109.5 . . ?
H16c C16A C15 109.5 . . ?
H16c C16A H16a 109.5 . . ?
H16c C16A H16b 109.5 . . ?
H16d C16B C15 109.5 . . ?
H16e C16B C15 109.5 . . ?
H16e C16B H16d 109.5 . . ?
H16f C16B C15 109.5 . . ?
H16f C16B H16d 109.5 . . ?
H16f C16B H16e 109.5 . . ?
H17a C17A C15 109.5 . . ?
H17b C17A C15 109.5 . . ?
H17b C17A H17a 109.5 . . ?
H17c C17A C15 109.5 . . ?
H17c C17A H17a 109.5 . . ?
H17c C17A H17b 109.5 . . ?
H17d C17B C15 109.5 . . ?
H17e C17B C15 109.5 . . ?
H17e C17B H17d 109.5 . . ?
H17f C17B C15 109.5 . . ?
H17f C17B H17d 109.5 . . ?
H17f C17B H17e 109.5 . . ?
H18a C18A C15 109.5 . . ?
H18b C18A C15 109.5 . . ?
H18b C18A H18a 109.5 . . ?
H18c C18A C15 109.5 . . ?
H18c C18A H18a 109.5 . . ?
H18c C18A H18b 109.5 . . ?
H18d C18B C15 109.5 . . ?
H18e C18B C15 109.5 . . ?
H18e C18B H18d 109.5 . . ?
H18f C18B C15 109.5 . . ?
H18f C18B H18d 109.5 . . ?
H18f C18B H18e 109.5 . . ?
C20 C19 P1 111.26(11) . . ?
C21 C19 P1 112.56(11) . . ?
C21 C19 C20 109.25(14) . . ?
C22 C19 P1 106.52(11) . . ?
C22 C19 C20 108.04(14) . . ?
C22 C19 C21 109.06(14) . . ?
H20a C20 C19 109.5 . . ?
H20b C20 C19 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C19 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 C19 109.5 . . ?
H21b C21 C19 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C19 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 C19 109.5 . . ?
H22b C22 C19 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C19 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 P1 108.06(6) . . ?
H23b C23 P1 108.06(5) . . ?
H23b C23 H23a 107.3 . . ?
C24 C23 P1 116.95(10) . . ?
C24 C23 H23a 108.06(8) . . ?
C24 C23 H23b 108.06(8) . . ?
C23 C24 S2 110.29(11) . . ?
H24 C24 S2 109.35(5) . . ?
H24 C24 C23 109.35(8) . . ?
C25 C24 S2 109.74(10) . . ?
C25 C24 C23 108.74(12) . . ?
C25 C24 H24 109.35(8) . . ?
H25a C25 C24 109.5 . . ?
H25b C25 C24 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C24 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
Si6 C26 Si5 114.19(8) . . ?
Al2 C26 Si5 123.42(8) . . ?
Al2 C26 Si6 109.70(8) . . ?
H26 C26 Si5 101.98(5) . . ?
H26 C26 Si6 101.98(5) . . ?
H26 C26 Al2 101.98(4) . . ?
H27a C27 Si5 109.5 . . ?
H27b C27 Si5 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 Si5 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28a C28 Si5 109.5 . . ?
H28b C28 Si5 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 Si5 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H29a C29 Si5 109.5 . . ?
H29b C29 Si5 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 Si5 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30a C30 Si6 109.5 . . ?
H30b C30 Si6 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 Si6 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H31a C31 Si6 109.5 . . ?
H31b C31 Si6 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 Si6 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H32a C32 Si6 109.5 . . ?
H32b C32 Si6 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 Si6 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
Si8 C33A Si7A 113.39(11) . . ?
Al2 C33A Si7A 114.92(13) . . ?
Al2 C33A Si8 124.92(13) . . ?
H33A C33A Si7A 98.68(7) . . ?
H33A C33A Si8 98.68(6) . . ?
H33A C33A Al2 98.68(6) . . ?
Si8 C33B Si7B 115.7(4) . . ?
Al2 C33B Si7B 115.5(4) . . ?
Al2 C33B Si8 121.3(4) . . ?
H33B C33B Si7B 99.2(2) . . ?
H33B C33B Si8 99.2(2) . . ?
H33B C33B Al2 99.19(19) . . ?
H34a C34A Si7A 109.5 . . ?
H34b C34A Si7A 109.5 . . ?
H34b C34A H34a 109.5 . . ?
H34c C34A Si7A 109.5 . . ?
H34c C34A H34a 109.5 . . ?
H34c C34A H34b 109.5 . . ?
H34d C34B Si7B 109.5 . . ?
H34e C34B Si7B 109.5 . . ?
H34e C34B H34d 109.5 . . ?
H34f C34B Si7B 109.5 . . ?
H34f C34B H34d 109.5 . . ?
H34f C34B H34e 109.5 . . ?
H35a C35A Si7A 109.5 . . ?
H35b C35A Si7A 109.5 . . ?
H35b C35A H35a 109.5 . . ?
H35c C35A Si7A 109.5 . . ?
H35c C35A H35a 109.5 . . ?
H35c C35A H35b 109.5 . . ?
H35d C35B Si7B 109.5 . . ?
H35e C35B Si7B 109.5 . . ?
H35e C35B H35d 109.5 . . ?
H35f C35B Si7B 109.5 . . ?
H35f C35B H35d 109.5 . . ?
H35f C35B H35e 109.5 . . ?
H36a C36A Si7A 109.5 . . ?
H36b C36A Si7A 109.5 . . ?
H36b C36A H36a 109.5 . . ?
H36c C36A Si7A 109.5 . . ?
H36c C36A H36a 109.5 . . ?
H36c C36A H36b 109.5 . . ?
H36d C36B Si7B 109.5 . . ?
H36e C36B Si7B 109.5 . . ?
H36e C36B H36d 109.5 . . ?
H36f C36B Si7B 109.5 . . ?
H36f C36B H36d 109.5 . . ?
H36f C36B H36e 109.5 . . ?
H37a C37 Si8 109.5 . . ?
H37b C37 Si8 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 Si8 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H38a C38 Si8 109.5 . . ?
H38b C38 Si8 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 Si8 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H39a C39 Si8 109.5 . . ?
H39b C39 Si8 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 Si8 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
C41 C40 P2 106.30(10) . . ?
C42 C40 P2 110.65(12) . . ?
C42 C40 C41 108.57(13) . . ?
C43 C40 P2 112.49(12) . . ?
C43 C40 C41 108.32(14) . . ?
C43 C40 C42 110.33(14) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H42a C42 C40 109.5 . . ?
H42b C42 C40 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C40 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H43a C43 C40 109.5 . . ?
H43b C43 C40 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C40 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
C45 C44 P2 111.78(13) . . ?
C46 C44 P2 107.15(11) . . ?
C46 C44 C45 108.93(14) . . ?
C47 C44 P2 111.24(11) . . ?
C47 C44 C45 110.10(14) . . ?
C47 C44 C46 107.47(16) . . ?
H45a C45 C44 109.5 . . ?
H45b C45 C44 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 C44 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
H46a C46 C44 109.5 . . ?
H46b C46 C44 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C44 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H47a C47 C44 109.5 . . ?
H47b C47 C44 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C44 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
H48a C48 P2 108.18(5) . . ?
H48b C48 P2 108.18(5) . . ?
H48b C48 H48a 107.3 . . ?
C49 C48 P2 116.43(11) . . ?
C49 C48 H48a 108.18(8) . . ?
C49 C48 H48b 108.18(8) . . ?
C48 C49 S4 109.50(10) . . ?
H49 C49 S4 109.62(5) . . ?
H49 C49 C48 109.62(8) . . ?
C50 C49 S4 108.81(10) . . ?
C50 C49 C48 109.66(13) . . ?
C50 C49 H49 109.62(9) . . ?
H50a C50 C49 109.5 . . ?
H50b C50 C49 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C49 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?

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 C15 C16A -69.54(15) . . . . ?
S1 P1 C15 C16B -47.08(18) . . . . ?
S1 P1 C15 C17A 45.66(18) . . . . ?
S1 P1 C15 C17B 71.28(18) . . . . ?
S1 P1 C15 C18A 172.82(17) . . . . ?
S1 P1 C15 C18B -169.28(18) . . . . ?
S1 P1 C19 C20 -56.95(9) . . . . ?
S1 P1 C19 C21 -179.95(10) . . . . ?
S1 P1 C19 C22 60.58(9) . . . . ?
S1 P1 C23 C24 -1.51(7) . . . . ?
S2 C24 C23 P1 72.93(9) . . . . ?
S3 P2 C40 C41 -49.75(8) . . . . ?
S3 P2 C40 C42 67.95(9) . . . . ?
S3 P2 C40 C43 -168.14(10) . . . . ?
S3 P2 C44 C45 -169.30(10) . . . . ?
S3 P2 C44 C46 71.44(10) . . . . ?
S3 P2 C44 C47 -45.76(10) . . . . ?
S3 P2 C48 C49 -13.04(7) . . . . ?
S4 C49 C48 P2 79.75(9) . . . . ?
P1 C23 C24 C25 -166.69(12) . . . . ?
P2 C48 C49 C50 -160.93(11) . . . . ?
Si1 C1 Si2 C5 -56.07(10) . . . . ?
Si1 C1 Si2 C6 64.87(10) . . . . ?
Si1 C1 Si2 C7 -179.08(8) . . . . ?
Si2 C1 Si1 C2 -161.94(8) . . . . ?
Si2 C1 Si1 C3 75.17(10) . . . . ?
Si2 C1 Si1 C4 -44.53(11) . . . . ?
Si3 C8 Si4 C12 -165.75(7) . . . . ?
Si3 C8 Si4 C13 -42.97(9) . . . . ?
Si3 C8 Si4 C14 77.93(9) . . . . ?
Si4 C8 Si3 C9 82.65(9) . . . . ?
Si4 C8 Si3 C10 -39.40(9) . . . . ?
Si4 C8 Si3 C11 -155.74(8) . . . . ?
Si5 C26 Si6 C30 -61.78(12) . . . . ?
Si5 C26 Si6 C31 61.09(11) . . . . ?
Si5 C26 Si6 C32 177.94(8) . . . . ?
Si6 C26 Si5 C27 -160.89(9) . . . . ?
Si6 C26 Si5 C28 74.69(11) . . . . ?
Si6 C26 Si5 C29 -45.79(12) . . . . ?
Si7A C33A Si8 C33B -59.7(9) . . . . ?
Si7A C33A Si8 C37 -35.12(15) . . . . ?
Si7A C33A Si8 C38 85.47(12) . . . . ?
Si7A C33A Si8 C39 -159.48(10) . . . . ?
Si7B C33B Si8 C33A 82.1(9) . . . . ?
Si7B C33B Si8 C37 -75.4(4) . . . . ?
Si7B C33B Si8 C38 43.9(5) . . . . ?
Si7B C33B Si8 C39 169.2(3) . . . . ?
Si8 C33A Si7A C34A -165.13(11) . . . . ?
Si8 C33A Si7A C35A 74.85(14) . . . . ?
Si8 C33A Si7A C36A -48.06(14) . . . . ?
Si8 C33B Si7B C34B 158.8(4) . . . . ?
Si8 C33B Si7B C35B 42.5(5) . . . . ?
Si8 C33B Si7B C36B -79.1(4) . . . . ?
Al1 S2 C24 C23 -92.40(7) . . . . ?
Al1 S2 C24 C25 147.82(8) . . . . ?
Al1 C1 Si1 C2 58.25(11) . . . . ?
Al1 C1 Si1 C3 -64.64(10) . . . . ?
Al1 C1 Si1 C4 175.65(9) . . . . ?
Al1 C1 Si2 C5 88.36(8) . . . . ?
Al1 C1 Si2 C6 -150.71(7) . . . . ?
Al1 C1 Si2 C7 -34.65(9) . . . . ?
Al1 C8 Si3 C9 -65.94(9) . . . . ?
Al1 C8 Si3 C10 172.01(7) . . . . ?
Al1 C8 Si3 C11 55.67(9) . . . . ?
Al1 C8 Si4 C12 -20.02(11) . . . . ?
Al1 C8 Si4 C13 102.76(9) . . . . ?
Al1 C8 Si4 C14 -136.34(9) . . . . ?
Al2 S4 C49 C48 -90.08(8) . . . . ?
Al2 S4 C49 C50 150.08(9) . . . . ?
Al2 C26 Si5 C27 61.45(12) . . . . ?
Al2 C26 Si5 C28 -62.97(12) . . . . ?
Al2 C26 Si5 C29 176.56(11) . . . . ?
Al2 C26 Si6 C30 81.56(11) . . . . ?
Al2 C26 Si6 C31 -155.58(8) . . . . ?
Al2 C26 Si6 C32 -38.72(10) . . . . ?
Al2 C33A Si7A C34A 42.15(13) . . . . ?
Al2 C33A Si7A C35A -77.86(13) . . . . ?
Al2 C33A Si7A C36A 159.23(11) . . . . ?
Al2 C33A Si8 C33B 89.9(9) . . . . ?
Al2 C33A Si8 C37 114.42(13) . . . . ?
Al2 C33A Si8 C38 -125.00(12) . . . . ?
Al2 C33A Si8 C39 -9.94(16) . . . . ?
Al2 C33B Si7B C34B -51.0(4) . . . . ?
Al2 C33B Si7B C35B -167.3(4) . . . . ?
Al2 C33B Si7B C36B 71.1(5) . . . . ?
Al2 C33B Si8 C33A -66.3(8) . . . . ?
Al2 C33B Si8 C37 136.2(3) . . . . ?
Al2 C33B Si8 C38 -104.5(4) . . . . ?
Al2 C33B Si8 C39 20.8(5) . . . . ?
C15 P1 C19 C20 65.17(11) . . . . ?
C15 P1 C19 C21 -57.83(11) . . . . ?
C15 P1 C19 C22 -177.31(11) . . . . ?
C15 P1 C23 C24 -125.01(10) . . . . ?
C16A C15 P1 C19 171.53(16) . . . . ?
C16A C15 P1 C23 55.75(18) . . . . ?
C16B C15 P1 C19 -166.01(19) . . . . ?
C16B C15 P1 C23 78.2(2) . . . . ?
C17A C15 P1 C19 -73.3(2) . . . . ?
C17A C15 P1 C23 170.95(19) . . . . ?
C17B C15 P1 C19 -47.6(2) . . . . ?
C17B C15 P1 C23 -163.4(2) . . . . ?
C18A C15 P1 C19 53.89(19) . . . . ?
C18A C15 P1 C23 -61.88(19) . . . . ?
C18B C15 P1 C19 71.8(2) . . . . ?
C18B C15 P1 C23 -44.0(2) . . . . ?
C19 P1 C23 C24 113.63(10) . . . . ?
C20 C19 P1 C23 -177.92(12) . . . . ?
C21 C19 P1 C23 59.08(13) . . . . ?
C22 C19 P1 C23 -60.40(12) . . . . ?
C40 P2 C44 C45 -47.80(10) . . . . ?
C40 P2 C44 C46 -167.07(13) . . . . ?
C40 P2 C44 C47 75.74(11) . . . . ?
C40 P2 C48 C49 -135.47(9) . . . . ?
C41 C40 P2 C44 -168.17(11) . . . . ?
C41 C40 P2 C48 74.88(12) . . . . ?
C42 C40 P2 C44 -50.48(14) . . . . ?
C42 C40 P2 C48 -167.43(11) . . . . ?
C43 C40 P2 C44 73.43(14) . . . . ?
C43 C40 P2 C48 -43.52(13) . . . . ?
C44 P2 C48 C49 102.98(10) . . . . ?
C45 C44 P2 C48 68.84(13) . . . . ?
C46 C44 P2 C48 -50.43(14) . . . . ?
C47 C44 P2 C48 -167.63(13) . . . . ?


_olex2_date_sample_data_collection 2025-09-25
_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 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.635
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Si7A Si8 0.001000 -0.000901 -0.007469 0.002389
Si7A C33A 0.001000 0.000898 -0.001267 -0.001020
Si7A C34A 0.001000 -0.001630 0.001097 -0.002415
Si7A C35A 0.001000 -0.000405 0.000047 -0.004397
Si7A C36A 0.001000 -0.000800 0.000086 -0.002273
Si7B Si8 0.001000 -0.000012 -0.007025 0.002269
Si7B C33B 0.001000 0.000113 -0.001066 -0.000349
Si7B C34B 0.001000 -0.000542 0.000170 -0.000715
Si7B C35B 0.001000 -0.000488 -0.000553 -0.000458
Si7B C36B 0.001000 -0.000036 0.000140 0.001417
Si8 C33A 0.001000 -0.000895 0.001474 -0.003940
Si8 C33B 0.001000 -0.001770 0.001056 -0.004490
Si8 C37 0.001000 0.000819 -0.000222 -0.004873
Si8 C38 0.001000 0.000281 0.002670 -0.003504
Si8 C39 0.001000 0.001336 -0.002111 -0.002640
C15 C16A 0.001000 -0.000645 -0.000700 0.000706
C15 C16B 0.001000 -0.000360 -0.000687 0.000325
C15 C17A 0.001000 -0.000240 0.000583 -0.000305
C15 C17B 0.001000 -0.000389 0.000334 -0.000139
C15 C18B 0.001000 -0.000492 -0.000744 0.000240
C16A C16B 0.001000 0.000034 -0.000024 -0.000301
C16A C17A 0.001000 -0.001310 0.000731 -0.000971
C16A C17B 0.001000 -0.001483 0.000709 -0.000859
C16A C18B 0.001000 -0.001677 -0.000159 -0.000234
C16B C17A 0.001000 -0.001184 0.000717 -0.000981
C16B C17B 0.001000 -0.001419 0.000671 -0.000833
C16B C18B 0.001000 -0.001442 -0.000706 -0.000170
C17A C17B 0.001000 -0.000530 0.000011 0.000362
C17A C18B 0.001000 -0.000849 -0.001468 0.000489
C17B C18B 0.001000 -0.000679 -0.001008 0.000125
C33A C33B 0.001000 -0.000113 -0.000069 -0.000366
C33A C34A 0.001000 0.000776 0.003534 -0.003081
C33A C35A 0.001000 0.000703 0.000261 -0.003229
C33A C36A 0.001000 0.000776 -0.001443 -0.001195
C33A C37 0.001000 -0.002066 0.001002 -0.002694
C33A C38 0.001000 -0.000489 -0.001728 -0.002173
C33A C39 0.001000 0.000199 -0.005194 -0.000762
C33B C34B 0.001000 0.000776 0.002433 -0.001715
C33B C35B 0.001000 0.000266 -0.001795 0.000033
C33B C36B 0.001000 -0.000864 0.001782 -0.000049
C33B C37 0.001000 -0.002735 0.001523 -0.002536
C33B C38 0.001000 -0.001466 -0.000647 -0.001269
C33B C39 0.001000 -0.001055 -0.005114 -0.000321
C34A C35A 0.001000 -0.003612 -0.000142 0.000174
C34A C36A 0.001000 -0.000295 -0.003120 0.000047
C34B C35B 0.001000 -0.000577 -0.000908 0.000231
C34B C36B 0.001000 -0.000454 -0.000470 0.000964
C35A C36A 0.001000 -0.002213 0.002826 -0.000477
C35B C36B 0.001000 -0.000303 0.000450 0.001079
C37 C38 0.001000 0.005213 0.007546 -0.000010
C37 C39 0.001000 0.001447 -0.003614 0.000602
C38 C39 0.001000 0.007718 -0.004139 0.000579

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
Si7A Si7B 0.0010
Si7A C33A 0.0010
Si7A C33B 0.0010
Si7A C34A 0.0010
Si7A C34B 0.0010
Si7A C35A 0.0010
Si7A C35B 0.0010
Si7A C36A 0.0010
Si7A C36B 0.0010
Si7B C33A 0.0010
Si7B C33B 0.0010
Si7B C34A 0.0010
Si7B C34B 0.0010
Si7B C35A 0.0010
Si7B C35B 0.0010
Si7B C36A 0.0010
Si7B C36B 0.0010
Si8 C33A 0.0010
Si8 C33B 0.0010
Si8 C37 0.0010
Si8 C38 0.0010
Si8 C39 0.0010
C15 C16A 0.0010
C15 C16A 0.0010
C15 C16B 0.0010
C15 C16B 0.0010
C15 C17A 0.0010
C15 C17A 0.0010
C15 C17B 0.0010
C15 C17B 0.0010
C15 C18A 0.0010
C15 C18B 0.0010
C15 C18B 0.0010
C16A C16B 0.0010
C16A C16B 0.0010
C17A C17B 0.0010
C17A C17B 0.0010
C18A C18B 0.0010
C33A C33B 0.0010
C34A C34B 0.0010
C35B C36A 0.0010

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GaSPxS
_database_code_depnum_ccdc_archive 'CCDC 2503493'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was buth54

_audit_creation_date             2025-01-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.01.10 svn.r16582094 for OlexSys, GUI svn.r7115)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H56 Ga P S2 Si4'
_chemical_formula_sum            'C22 H56 Ga P S2 Si4'
_chemical_formula_weight         597.83
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H56 Ga P S2 Si4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   17.2488(6)
_cell_length_b                   17.0657(7)
_cell_length_c                   23.2928(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.614(3)
_cell_angle_gamma                90
_cell_volume                     6834.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20499
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.6780
_cell_measurement_theta_min      3.7550
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.708
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -2 0.0874
-1 -1 2 0.0793
1 0 -2 0.0960
-1 0 2 0.0762
1 1 1 0.1519
1 -2 -2 0.0838
-1 2 2 0.0690
-2 -2 -1 0.1153
-2 2 1 0.0711
2 -2 -1 0.0880
0 2 1 0.0757
1 -2 -1 0.0742
0 1 0 0.0581
-1 1 0 0.0638
0 -1 0 0.0545
1 2 0 0.0813
-1 2 -1 0.0569
2 -2 1 0.1063
2 1 0 0.1067
1 2 -1 0.0574
-6 23 1 0.0459
1 -24 5 0.0450

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
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
1.0000 1.0000 -2.0000 -0.0706 0.0005 -0.0422
-1.0000 -1.0000 2.0000 0.0706 -0.0005 0.0422
1.0000 0.0000 -2.0000 -0.0531 -0.0354 -0.0310
-1.0000 -0.0000 2.0000 0.0531 0.0354 0.0310
1.0000 1.0000 1.0000 0.0125 0.0369 -0.0552
1.0000 -2.0000 -2.0000 -0.0180 -0.1074 -0.0086
-1.0000 2.0000 2.0000 0.0180 0.1074 0.0086
-2.0000 -2.0000 -1.0000 0.0027 -0.0617 0.1061
-2.0000 2.0000 1.0000 -0.0120 0.1065 0.0526
2.0000 -2.0000 -1.0000 0.0120 -0.1065 -0.0526
0.0000 2.0000 1.0000 -0.0073 0.0841 -0.0267
1.0000 -2.0000 -1.0000 0.0097 -0.0953 -0.0129
0.0000 1.0000 -0.0000 -0.0175 0.0360 -0.0112
-1.0000 1.0000 -0.0000 -0.0199 0.0472 0.0285
-0.0000 -1.0000 0.0000 0.0175 -0.0360 0.0112
1.0000 2.0000 -0.0000 -0.0327 0.0608 -0.0621
-1.0000 2.0000 -1.0001 -0.0651 0.0710 0.0216
2.0000 -2.0000 1.0001 0.0674 -0.0822 -0.0612
2.0000 1.0000 0.0000 -0.0128 0.0136 -0.0905
1.0000 2.0000 -1.0000 -0.0604 0.0486 -0.0577
-5.6415 23.4015 1.4543 -0.3830 0.9227 -0.0448
1.3454 -23.7306 4.9594 0.5563 -0.8087 0.1910

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -27.00   1.00   12.50    --  -17.44 161.00-141.00   69
  2  ω    -57.00 -30.00   1.00   12.50    --  -17.44 117.00  67.00   27
  3  ω     37.00  62.00   1.00   12.50    --   17.75-161.00-170.00   25
  4  ω     35.00  60.00   1.00   12.50    --   17.75-117.00 -19.00   25
  5  ω    -90.00   8.00   1.00   12.50    --  -17.44 -57.00 -90.00   98
  6  ω      0.00  42.00   1.00   12.50    --  -17.44  77.00  60.00   42
  7  ω    -91.00   7.00   1.00   12.50    --  -17.44 -38.00  60.00   98
  8  ω    -48.00 -22.00   1.00   12.50    --  -17.44  77.00  60.00   26
  9  ω    -93.00 -64.00   1.00   12.50    --  -17.44 153.00 -57.20   29
 10  ω    -48.00 -22.00   1.00   12.50    --  -17.44 153.00 -57.20   26
 11  ω    -93.00 -20.00   1.00   12.50    --  -17.44 153.00 149.41   73
 12  ω    -93.00 -20.00   1.00   12.50    --  -17.44 153.00  64.14   73
 13  ω    -25.00  57.00   1.00   12.50    --  -17.44  38.00  30.00   82
 14  ω    -92.00   6.00   1.00   12.50    --  -17.44 -38.00 -30.00   98
 15  ω    -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       'ω 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_oxdiff_ac3_digest_hkl    415a7a87f65564788050a6726c89ca212662e2
_diffrn_oxdiff_digest_hkl        
;
4347aa64220f7f6f34debf32c6cc9a62721994
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.037
_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)+(0.0310P)²+24.6808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1156
_refine_special_details          
'Refined as an inversion twin, BASF [0.486(16)]. Disorder of Si1/2 and C1-7 over two sites; ratio 65 (labelled "A"):35 (labelled "B"). Disorder of Si3/4 and C8-22 over two sites; ratio 57 (labelled "A"):43 (labelled "B"). Disorder of Si6-8 and C23-36 over two sites; ratio 82 (labelled "A"):18 (labelled "B"). Disorder of C37-44 over two sites; ratio 57 (labelled "A"):43 (labelled "B").'
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ga1 Ga 0.53558(4) 0.47342(5) 0.60702(3) 0.0309(2) Uani 1 1 d D . . . .
Ga2 Ga 0.47499(4) 0.97824(5) 0.38942(3) 0.0286(2) Uani 1 1 d D . . . .
S1 S 0.56174(11) 0.61006(12) 0.58591(8) 0.0314(4) Uani 1 1 d . . . . .
S2 S 0.64297(11) 0.49056(12) 0.68083(8) 0.0290(4) Uani 1 1 d . . . . .
S3 S 0.36464(11) 0.99268(12) 0.31789(8) 0.0282(4) Uani 1 1 d . . . . .
S4 S 0.44063(12) 1.11133(12) 0.41558(9) 0.0344(5) Uani 1 1 d . . . . .
P1 P 0.64784(11) 0.60109(12) 0.65049(8) 0.0255(4) Uani 1 1 d D . . . .
P2 P 0.35369(11) 1.10111(12) 0.35192(8) 0.0268(4) Uani 1 1 d D . . . .
Si1A Si 0.4487(3) 0.3955(3) 0.71088(17) 0.0442(10) Uani 0.652(6) 1 d D U P A 1
Si1B Si 0.4214(5) 0.4330(6) 0.7221(4) 0.0438(15) Uani 0.348(6) 1 d D U P A 2
Si2A Si 0.3499(3) 0.5074(3) 0.6253(2) 0.0370(10) Uani 0.652(6) 1 d D U P A 1
Si2B Si 0.3501(7) 0.5342(7) 0.6197(5) 0.0454(19) Uani 0.348(6) 1 d D U P A 2
Si3A Si 0.6228(3) 0.3184(3) 0.5472(2) 0.0425(10) Uani 0.573(5) 1 d . U P A 1
Si3B Si 0.5769(4) 0.2976(4) 0.5779(3) 0.0478(14) Uani 0.427(5) 1 d . U P A 2
Si4A Si 0.5040(4) 0.4263(5) 0.4697(4) 0.0356(12) Uani 0.573(5) 1 d . U P A 1
Si4B Si 0.5243(7) 0.4154(8) 0.4745(6) 0.0468(18) Uani 0.427(5) 1 d . U P A 2
Si5 Si 0.48689(17) 0.91363(16) 0.52412(12) 0.0479(5) Uani 1 1 d D U . . .
Si6A Si 0.42976(19) 0.80035(17) 0.41900(14) 0.0408(6) Uani 0.823(3) 1 d D U P B
1
Si6B Si 0.3808(9) 0.8217(8) 0.4555(7) 0.0438(7) Uani 0.177(3) 1 d D U P B 2
Si7A Si 0.58576(16) 0.9355(2) 0.27933(14) 0.0398(6) Uani 0.823(3) 1 d D U P B 1
Si7B Si 0.5567(8) 0.8970(9) 0.2927(7) 0.0420(7) Uani 0.177(3) 1 d D U P B 2
Si8A Si 0.6567(2) 1.0402(2) 0.38251(19) 0.0444(6) Uani 0.823(3) 1 d D U P B 1
Si8B Si 0.6591(11) 1.0148(10) 0.3791(9) 0.0436(7) Uani 0.177(3) 1 d D U P B 2
C1A C 0.4378(6) 0.4435(7) 0.6386(4) 0.0359(17) Uani 0.652(6) 1 d D U P A 1
H1A H 0.422188 0.397608 0.613633 0.043 Uiso 0.652(6) 1 calc R U P A 1
C1B C 0.4365(11) 0.4798(15) 0.6513(8) 0.044(2) Uani 0.348(6) 1 d D U P A 2
H1B H 0.456584 0.528380 0.671453 0.053 Uiso 0.348(6) 1 calc R U P A 2
C2A C 0.5328(7) 0.3223(7) 0.7152(6) 0.057(3) Uani 0.652(6) 1 d D U P A 1
H2AA H 0.533565 0.293321 0.751598 0.085 Uiso 0.652(6) 1 calc R U P A 1
H2AB H 0.582029 0.350447 0.713388 0.085 Uiso 0.652(6) 1 calc R U P A 1
H2AC H 0.525853 0.285490 0.682911 0.085 Uiso 0.652(6) 1 calc R U P A 1
C2B C 0.5094(13) 0.3765(15) 0.7518(11) 0.056(4) Uani 0.348(6) 1 d D U P A 2
H2BA H 0.518115 0.385909 0.793274 0.084 Uiso 0.348(6) 1 calc R U P A 2
H2BB H 0.555076 0.393764 0.732683 0.084 Uiso 0.348(6) 1 calc R U P A 2
H2BC H 0.500891 0.320425 0.744741 0.084 Uiso 0.348(6) 1 calc R U P A 2
C3A C 0.4747(10) 0.4609(9) 0.7739(5) 0.058(3) Uani 0.652(6) 1 d D U P A 1
H3AA H 0.446085 0.510317 0.768847 0.086 Uiso 0.652(6) 1 calc R U P A 1
H3AB H 0.530742 0.471502 0.776547 0.086 Uiso 0.652(6) 1 calc R U P A 1
H3AC H 0.460998 0.435092 0.809252 0.086 Uiso 0.652(6) 1 calc R U P A 1
C3B C 0.401(2) 0.5059(17) 0.7789(11) 0.074(5) Uani 0.348(6) 1 d D U P A 2
H3BA H 0.397528 0.478759 0.815632 0.110 Uiso 0.348(6) 1 calc R U P A 2
H3BB H 0.352322 0.532977 0.767894 0.110 Uiso 0.348(6) 1 calc R U P A 2
H3BC H 0.443810 0.544195 0.782965 0.110 Uiso 0.348(6) 1 calc R U P A 2
C4A C 0.3614(8) 0.3376(9) 0.7237(7) 0.059(3) Uani 0.652(6) 1 d D U P A 1
H4AA H 0.374344 0.299486 0.754494 0.088 Uiso 0.652(6) 1 calc R U P A 1
H4AB H 0.343244 0.309783 0.688326 0.088 Uiso 0.652(6) 1 calc R U P A 1
H4AC H 0.320371 0.372620 0.735087 0.088 Uiso 0.652(6) 1 calc R U P A 1
C4B C 0.3308(13) 0.3704(16) 0.7208(14) 0.055(5) Uani 0.348(6) 1 d D U P A 2
H4BA H 0.334403 0.335219 0.754157 0.082 Uiso 0.348(6) 1 calc R U P A 2
H4BB H 0.325890 0.339338 0.685299 0.082 Uiso 0.348(6) 1 calc R U P A 2
H4BC H 0.285020 0.404193 0.722266 0.082 Uiso 0.348(6) 1 calc R U P A 2
C5A C 0.3309(7) 0.5664(8) 0.6901(5) 0.055(3) Uani 0.652(6) 1 d D U P A 1
H5AA H 0.363404 0.613592 0.691565 0.082 Uiso 0.652(6) 1 calc R U P A 1
H5AB H 0.343414 0.535079 0.724925 0.082 Uiso 0.652(6) 1 calc R U P A 1
H5AC H 0.275956 0.581544 0.688010 0.082 Uiso 0.652(6) 1 calc R U P A 1
C5B C 0.2983(16) 0.5872(16) 0.6719(11) 0.071(4) Uani 0.348(6) 1 d D U P A 2
H5BA H 0.326069 0.635940 0.682280 0.106 Uiso 0.348(6) 1 calc R U P A 2
H5BB H 0.295055 0.554928 0.706382 0.106 Uiso 0.348(6) 1 calc R U P A 2
H5BC H 0.245747 0.599586 0.655224 0.106 Uiso 0.348(6) 1 calc R U P A 2
C6A C 0.3515(12) 0.5716(10) 0.5632(7) 0.058(3) Uani 0.652(6) 1 d D U P A 1
H6AA H 0.339781 0.541132 0.527892 0.087 Uiso 0.652(6) 1 calc R U P A 1
H6AB H 0.403098 0.595415 0.562557 0.087 Uiso 0.652(6) 1 calc R U P A 1
H6AC H 0.312364 0.612888 0.565590 0.087 Uiso 0.652(6) 1 calc R U P A 1
C6B C 0.360(2) 0.5941(17) 0.5580(12) 0.064(5) Uani 0.348(6) 1 d D U P A 2
H6BA H 0.382055 0.563195 0.528007 0.096 Uiso 0.348(6) 1 calc R U P A 2
H6BB H 0.393555 0.638648 0.568596 0.096 Uiso 0.348(6) 1 calc R U P A 2
H6BC H 0.308150 0.613385 0.543413 0.096 Uiso 0.348(6) 1 calc R U P A 2
C7A C 0.2621(7) 0.4439(9) 0.6086(6) 0.052(3) Uani 0.652(6) 1 d D U P A 1
H7AA H 0.249945 0.415766 0.643495 0.078 Uiso 0.652(6) 1 calc R U P A 1
H7AB H 0.272736 0.406058 0.578619 0.078 Uiso 0.652(6) 1 calc R U P A 1
H7AC H 0.217664 0.476688 0.595092 0.078 Uiso 0.652(6) 1 calc R U P A 1
C7B C 0.2812(16) 0.4556(16) 0.5927(11) 0.062(4) Uani 0.348(6) 1 d D U P A 2
H7BA H 0.306611 0.404430 0.597757 0.092 Uiso 0.348(6) 1 calc R U P A 2
H7BB H 0.265953 0.464276 0.551778 0.092 Uiso 0.348(6) 1 calc R U P A 2
H7BC H 0.234873 0.456875 0.614461 0.092 Uiso 0.348(6) 1 calc R U P A 2
C8A C 0.5758(10) 0.4181(10) 0.5347(6) 0.0393(15) Uani 0.573(5) 1 d . U P A 1
H8A H 0.619973 0.452128 0.524633 0.047 Uiso 0.573(5) 1 calc R U P A 1
C8B C 0.5677(15) 0.4044(14) 0.5514(9) 0.0393(15) Uani 0.427(5) 1 d . U P A 2
H8B H 0.623136 0.419912 0.548478 0.047 Uiso 0.427(5) 1 calc R U P A 2
C9A C 0.6881(10) 0.3095(9) 0.6148(7) 0.055(4) Uani 0.573(5) 1 d . U P A 1
H9AA H 0.658914 0.322346 0.647950 0.082 Uiso 0.573(5) 1 calc R U P A 1
H9AB H 0.731935 0.345786 0.613306 0.082 Uiso 0.573(5) 1 calc R U P A 1
H9AC H 0.707717 0.255711 0.618617 0.082 Uiso 0.573(5) 1 calc R U P A 1
C9B C 0.6506(15) 0.2886(14) 0.6414(11) 0.057(4) Uani 0.427(5) 1 d . U P A 2
H9BA H 0.650820 0.336764 0.664313 0.086 Uiso 0.427(5) 1 calc R U P A 2
H9BB H 0.702337 0.280429 0.627748 0.086 Uiso 0.427(5) 1 calc R U P A 2
H9BC H 0.637284 0.244013 0.665139 0.086 Uiso 0.427(5) 1 calc R U P A 2
C10A C 0.5463(10) 0.2385(9) 0.5484(8) 0.058(3) Uani 0.573(5) 1 d . U P A 1
H10A H 0.507837 0.253123 0.575215 0.087 Uiso 0.573(5) 1 calc R U P A 1
H10B H 0.571263 0.189091 0.560889 0.087 Uiso 0.573(5) 1 calc R U P A 1
H10C H 0.520397 0.232002 0.509669 0.087 Uiso 0.573(5) 1 calc R U P A 1
C10B C 0.4865(16) 0.2539(15) 0.5945(12) 0.074(5) Uani 0.427(5) 1 d . U P A 2
H10D H 0.458079 0.235660 0.558857 0.111 Uiso 0.427(5) 1 calc R U P A 2
H10E H 0.455102 0.292870 0.613073 0.111 Uiso 0.427(5) 1 calc R U P A 2
H10F H 0.497046 0.209431 0.620540 0.111 Uiso 0.427(5) 1 calc R U P A 2
C11A C 0.6891(10) 0.2947(11) 0.4884(8) 0.070(4) Uani 0.573(5) 1 d . U P A 1
H11A H 0.658354 0.271784 0.455345 0.106 Uiso 0.573(5) 1 calc R U P A 1
H11B H 0.728851 0.257146 0.503106 0.106 Uiso 0.573(5) 1 calc R U P A 1
H11C H 0.714224 0.342779 0.476397 0.106 Uiso 0.573(5) 1 calc R U P A 1
C11B C 0.6169(15) 0.2249(14) 0.5248(11) 0.069(4) Uani 0.427(5) 1 d . U P A 2
H11D H 0.623107 0.173326 0.543014 0.103 Uiso 0.427(5) 1 calc R U P A 2
H11E H 0.667501 0.243387 0.513850 0.103 Uiso 0.427(5) 1 calc R U P A 2
H11F H 0.580612 0.220972 0.490303 0.103 Uiso 0.427(5) 1 calc R U P A 2
C12A C 0.4219(13) 0.3663(14) 0.4689(10) 0.058(4) Uani 0.573(5) 1 d . U P A 1
H12A H 0.437888 0.312694 0.479242 0.087 Uiso 0.573(5) 1 calc R U P A 1
H12B H 0.386948 0.386005 0.496742 0.087 Uiso 0.573(5) 1 calc R U P A 1
H12C H 0.394827 0.366522 0.430257 0.087 Uiso 0.573(5) 1 calc R U P A 1
C12B C 0.4058(14) 0.3818(16) 0.4841(10) 0.038(4) Uani 0.427(5) 1 d . U P A 2
H12D H 0.385158 0.413308 0.514562 0.057 Uiso 0.427(5) 1 calc R U P A 2
H12E H 0.374399 0.390651 0.447726 0.057 Uiso 0.427(5) 1 calc R U P A 2
H12F H 0.403963 0.326197 0.494366 0.057 Uiso 0.427(5) 1 calc R U P A 2
C13A C 0.5408(11) 0.3751(11) 0.4040(7) 0.055(3) Uani 0.573(5) 1 d . U P A 1
H13A H 0.589754 0.399242 0.394597 0.082 Uiso 0.573(5) 1 calc R U P A 1
H13B H 0.549484 0.319430 0.412631 0.082 Uiso 0.573(5) 1 calc R U P A 1
H13C H 0.502009 0.380364 0.371082 0.082 Uiso 0.573(5) 1 calc R U P A 1
C13B C 0.5704(16) 0.3616(19) 0.4193(11) 0.070(5) Uani 0.427(5) 1 d . U P A 2
H13D H 0.572782 0.305857 0.429340 0.105 Uiso 0.427(5) 1 calc R U P A 2
H13E H 0.540068 0.368278 0.382160 0.105 Uiso 0.427(5) 1 calc R U P A 2
H13F H 0.623190 0.381644 0.416440 0.105 Uiso 0.427(5) 1 calc R U P A 2
C14A C 0.4885(9) 0.5309(9) 0.4514(7) 0.044(3) Uani 0.573(5) 1 d . U P A 1
H14A H 0.538737 0.557941 0.453407 0.066 Uiso 0.573(5) 1 calc R U P A 1
H14B H 0.463198 0.535303 0.412349 0.066 Uiso 0.573(5) 1 calc R U P A 1
H14C H 0.455320 0.554786 0.478834 0.066 Uiso 0.573(5) 1 calc R U P A 1
C14B C 0.5254(13) 0.5157(13) 0.4483(9) 0.046(4) Uani 0.427(5) 1 d . U P A 2
H14D H 0.501461 0.550220 0.475441 0.068 Uiso 0.427(5) 1 calc R U P A 2
H14E H 0.579290 0.532130 0.444798 0.068 Uiso 0.427(5) 1 calc R U P A 2
H14F H 0.496167 0.518764 0.410519 0.068 Uiso 0.427(5) 1 calc R U P A 2
C15A C 0.7438(9) 0.6160(12) 0.6211(8) 0.0533(18) Uani 0.573(5) 1 d D U P A 1
C15B C 0.7419(11) 0.6174(15) 0.6184(11) 0.0533(18) Uani 0.427(5) 1 d D U P A 2
C16A C 0.7598(9) 0.5422(12) 0.5860(6) 0.054(2) Uani 0.573(5) 1 d D U P A 1
H16A H 0.719850 0.537108 0.553872 0.081 Uiso 0.573(5) 1 calc R U P A 1
H16B H 0.811082 0.546521 0.571057 0.081 Uiso 0.573(5) 1 calc R U P A 1
H16C H 0.758581 0.495961 0.610900 0.081 Uiso 0.573(5) 1 calc R U P A 1
C16B C 0.7450(12) 0.5583(18) 0.5680(9) 0.054(2) Uani 0.427(5) 1 d D U P A 2
H16D H 0.701248 0.568004 0.539370 0.081 Uiso 0.427(5) 1 calc R U P A 2
H16E H 0.794017 0.564808 0.550012 0.081 Uiso 0.427(5) 1 calc R U P A 2
H16F H 0.741645 0.504756 0.582813 0.081 Uiso 0.427(5) 1 calc R U P A 2
C17A C 0.7422(10) 0.6892(12) 0.5805(6) 0.054(2) Uani 0.573(5) 1 d D U P A 1
H17A H 0.732035 0.736371 0.602667 0.082 Uiso 0.573(5) 1 calc R U P A 1
H17B H 0.792578 0.694276 0.564176 0.082 Uiso 0.573(5) 1 calc R U P A 1
H17C H 0.701093 0.682656 0.549346 0.082 Uiso 0.573(5) 1 calc R U P A 1
C17B C 0.7470(14) 0.7041(16) 0.5967(8) 0.054(2) Uani 0.427(5) 1 d D U P A 2
H17D H 0.702062 0.715529 0.569559 0.081 Uiso 0.427(5) 1 calc R U P A 2
H17E H 0.747283 0.739936 0.629580 0.081 Uiso 0.427(5) 1 calc R U P A 2
H17F H 0.794982 0.710985 0.577369 0.081 Uiso 0.427(5) 1 calc R U P A 2
C18A C 0.8066(9) 0.6255(13) 0.6726(7) 0.053(2) Uani 0.573(5) 1 d D U P A 1
H18A H 0.795614 0.672707 0.694463 0.080 Uiso 0.573(5) 1 calc R U P A 1
H18B H 0.805585 0.579546 0.697781 0.080 Uiso 0.573(5) 1 calc R U P A 1
H18C H 0.858087 0.630105 0.657939 0.080 Uiso 0.573(5) 1 calc R U P A 1
C18B C 0.8121(12) 0.5982(19) 0.6612(10) 0.053(2) Uani 0.427(5) 1 d D U P A 2
H18D H 0.812918 0.634126 0.694066 0.080 Uiso 0.427(5) 1 calc R U P A 2
H18E H 0.807882 0.544163 0.674738 0.080 Uiso 0.427(5) 1 calc R U P A 2
H18F H 0.860254 0.604214 0.641938 0.080 Uiso 0.427(5) 1 calc R U P A 2
C19A C 0.6238(9) 0.6688(8) 0.7090(6) 0.0391(13) Uani 0.573(5) 1 d D U P A 1
C19B C 0.6346(12) 0.6744(11) 0.7073(8) 0.0393(14) Uani 0.427(5) 1 d D U P A 2
C20A C 0.6700(8) 0.6454(7) 0.7672(5) 0.0396(15) Uani 0.573(5) 1 d D U P A 1
H20A H 0.663473 0.589240 0.774056 0.059 Uiso 0.573(5) 1 calc R U P A 1
H20B H 0.725278 0.657195 0.765071 0.059 Uiso 0.573(5) 1 calc R U P A 1
H20C H 0.650024 0.675230 0.798804 0.059 Uiso 0.573(5) 1 calc R U P A 1
C20B C 0.7054(12) 0.6752(12) 0.7545(8) 0.0396(16) Uani 0.427(5) 1 d D U P A 2
H20D H 0.753136 0.688377 0.736519 0.059 Uiso 0.427(5) 1 calc R U P A 2
H20E H 0.696084 0.714283 0.783981 0.059 Uiso 0.427(5) 1 calc R U P A 2
H20F H 0.710960 0.623282 0.772434 0.059 Uiso 0.427(5) 1 calc R U P A 2
C21A C 0.5342(8) 0.6573(8) 0.7148(6) 0.0392(15) Uani 0.573(5) 1 d D U P A 1
H21A H 0.523651 0.601947 0.722287 0.059 Uiso 0.573(5) 1 calc R U P A 1
H21B H 0.518216 0.689270 0.746683 0.059 Uiso 0.573(5) 1 calc R U P A 1
H21C H 0.504998 0.673423 0.678885 0.059 Uiso 0.573(5) 1 calc R U P A 1
C21B C 0.5593(11) 0.6534(12) 0.7361(8) 0.0394(15) Uani 0.427(5) 1 d D U P A 2
H21D H 0.565734 0.602364 0.755154 0.059 Uiso 0.427(5) 1 calc R U P A 2
H21E H 0.549190 0.693540 0.764605 0.059 Uiso 0.427(5) 1 calc R U P A 2
H21F H 0.515455 0.651034 0.706644 0.059 Uiso 0.427(5) 1 calc R U P A 2
C22A C 0.6331(10) 0.7559(7) 0.6975(6) 0.0399(15) Uani 0.573(5) 1 d D U P A 1
H22A H 0.604032 0.769666 0.661037 0.060 Uiso 0.573(5) 1 calc R U P A 1
H22B H 0.613080 0.786046 0.728895 0.060 Uiso 0.573(5) 1 calc R U P A 1
H22C H 0.688334 0.768012 0.695162 0.060 Uiso 0.573(5) 1 calc R U P A 1
C22B C 0.6271(14) 0.7551(10) 0.6764(8) 0.0401(16) Uani 0.427(5) 1 d D U P A 2
H22D H 0.675466 0.766719 0.658619 0.060 Uiso 0.427(5) 1 calc R U P A 2
H22E H 0.583765 0.753431 0.646516 0.060 Uiso 0.427(5) 1 calc R U P A 2
H22F H 0.617500 0.795937 0.704476 0.060 Uiso 0.427(5) 1 calc R U P A 2
C23A C 0.4399(10) 0.9029(8) 0.4480(4) 0.0441(6) Uani 0.823(3) 1 d D U P B 1
H23A H 0.384777 0.918934 0.451913 0.053 Uiso 0.823(3) 1 calc R U P B 1
C23B C 0.439(4) 0.911(3) 0.4503(13) 0.0452(7) Uani 0.177(3) 1 d D U P B 2
H23B H 0.395692 0.947024 0.459265 0.054 Uiso 0.177(3) 1 calc R U P B 2
C24A C 0.5040(8) 1.0187(6) 0.5508(5) 0.0516(13) Uani 0.823(3) 1 d D U P B 1
H24A H 0.455098 1.048145 0.545828 0.077 Uiso 0.823(3) 1 calc R U P B 1
H24B H 0.522644 1.017999 0.591647 0.077 Uiso 0.823(3) 1 calc R U P B 1
H24C H 0.542936 1.043887 0.528542 0.077 Uiso 0.823(3) 1 calc R U P B 1
C24B C 0.492(3) 1.0260(13) 0.535(2) 0.0499(14) Uani 0.177(3) 1 d D U P B 2
H24D H 0.516665 1.038050 0.572840 0.075 Uiso 0.177(3) 1 calc R U P B 2
H24E H 0.522397 1.049179 0.505093 0.075 Uiso 0.177(3) 1 calc R U P B 2
H24F H 0.439153 1.047803 0.530860 0.075 Uiso 0.177(3) 1 calc R U P B 2
C25A C 0.4155(6) 0.8734(6) 0.5750(5) 0.0538(13) Uani 0.823(3) 1 d D U P B 1
H25A H 0.366557 0.902779 0.569863 0.081 Uiso 0.823(3) 1 calc R U P B 1
H25B H 0.405452 0.817946 0.566427 0.081 Uiso 0.823(3) 1 calc R U P B 1
H25C H 0.437601 0.878857 0.614880 0.081 Uiso 0.823(3) 1 calc R U P B 1
C25B C 0.466(3) 0.884(3) 0.6003(13) 0.0509(14) Uani 0.177(3) 1 d D U P B 2
H25D H 0.511213 0.897562 0.627001 0.076 Uiso 0.177(3) 1 calc R U P B 2
H25E H 0.420248 0.911792 0.611410 0.076 Uiso 0.177(3) 1 calc R U P B 2
H25F H 0.457325 0.827358 0.601595 0.076 Uiso 0.177(3) 1 calc R U P B 2
C26A C 0.5802(6) 0.8579(7) 0.5337(5) 0.0516(13) Uani 0.823(3) 1 d D U P B 1
H26A H 0.603179 0.864507 0.573259 0.077 Uiso 0.823(3) 1 calc R U P B 1
H26B H 0.570117 0.802223 0.526096 0.077 Uiso 0.823(3) 1 calc R U P B 1
H26C H 0.616317 0.877826 0.506728 0.077 Uiso 0.823(3) 1 calc R U P B 1
C26B C 0.5951(14) 0.890(3) 0.524(2) 0.0497(14) Uani 0.177(3) 1 d D U P B 2
H26D H 0.619258 0.891819 0.563478 0.075 Uiso 0.177(3) 1 calc R U P B 2
H26E H 0.601528 0.837627 0.507900 0.075 Uiso 0.177(3) 1 calc R U P B 2
H26F H 0.620085 0.928762 0.500381 0.075 Uiso 0.177(3) 1 calc R U P B 2
C27A C 0.4045(6) 0.7301(6) 0.4744(4) 0.0451(10) Uani 0.823(3) 1 d D U P B 1
H27A H 0.448005 0.725659 0.503977 0.068 Uiso 0.823(3) 1 calc R U P B 1
H27B H 0.394025 0.678728 0.456596 0.068 Uiso 0.823(3) 1 calc R U P B 1
H27C H 0.358155 0.748435 0.492024 0.068 Uiso 0.823(3) 1 calc R U P B 1
C27B C 0.316(3) 0.810(3) 0.5147(16) 0.0440(17) Uani 0.177(3) 1 d D U P B 2
H27D H 0.289205 0.759672 0.511117 0.066 Uiso 0.177(3) 1 calc R U P B 2
H27E H 0.346560 0.813111 0.551885 0.066 Uiso 0.177(3) 1 calc R U P B 2
H27F H 0.277007 0.852597 0.512418 0.066 Uiso 0.177(3) 1 calc R U P B 2
C28A C 0.5243(6) 0.7618(6) 0.3916(4) 0.0456(12) Uani 0.823(3) 1 d D U P B 1
H28A H 0.566561 0.766330 0.422158 0.068 Uiso 0.823(3) 1 calc R U P B 1
H28B H 0.537161 0.792604 0.358126 0.068 Uiso 0.823(3) 1 calc R U P B 1
H28C H 0.517680 0.706671 0.380413 0.068 Uiso 0.823(3) 1 calc R U P B 1
C28B C 0.454(2) 0.743(2) 0.451(2) 0.0439(10) Uani 0.177(3) 1 d D U P B 2
H28D H 0.428104 0.691691 0.453892 0.066 Uiso 0.177(3) 1 calc R U P B 2
H28E H 0.477714 0.746529 0.414832 0.066 Uiso 0.177(3) 1 calc R U P B 2
H28F H 0.493800 0.748153 0.483451 0.066 Uiso 0.177(3) 1 calc R U P B 2
C29A C 0.3522(6) 0.7960(6) 0.3594(5) 0.0442(12) Uani 0.823(3) 1 d D U P B 1
H29A H 0.336760 0.741383 0.352414 0.066 Uiso 0.823(3) 1 calc R U P B 1
H29B H 0.371658 0.818038 0.324449 0.066 Uiso 0.823(3) 1 calc R U P B 1
H29C H 0.307192 0.826378 0.369790 0.066 Uiso 0.823(3) 1 calc R U P B 1
C29B C 0.312(3) 0.819(3) 0.3899(16) 0.0442(14) Uani 0.177(3) 1 d D U P B 2
H29D H 0.275619 0.863425 0.390920 0.066 Uiso 0.177(3) 1 calc R U P B 2
H29E H 0.283027 0.770021 0.388657 0.066 Uiso 0.177(3) 1 calc R U P B 2
H29F H 0.341168 0.823742 0.355657 0.066 Uiso 0.177(3) 1 calc R U P B 2
C30A C 0.5791(5) 0.9653(6) 0.3591(4) 0.0423(6) Uani 0.823(3) 1 d D U P B 1
H30A H 0.599166 0.917230 0.379905 0.051 Uiso 0.823(3) 1 calc R U P B 1
C30B C 0.5632(15) 0.9952(18) 0.3356(13) 0.0419(7) Uani 0.177(3) 1 d D U P B 2
H30B H 0.550044 1.040076 0.309008 0.050 Uiso 0.177(3) 1 calc R U P B 2
C31A C 0.6595(5) 0.8558(6) 0.2773(5) 0.0435(11) Uani 0.823(3) 1 d D U P B 1
H31A H 0.643512 0.810945 0.299827 0.065 Uiso 0.823(3) 1 calc R U P B 1
H31B H 0.710106 0.874985 0.293657 0.065 Uiso 0.823(3) 1 calc R U P B 1
H31C H 0.663717 0.839487 0.237307 0.065 Uiso 0.823(3) 1 calc R U P B 1
C31B C 0.6631(14) 0.869(2) 0.2952(19) 0.0420(11) Uani 0.177(3) 1 d D U P B 2
H31D H 0.670587 0.817496 0.313451 0.063 Uiso 0.177(3) 1 calc R U P B 2
H31E H 0.694303 0.908110 0.317409 0.063 Uiso 0.177(3) 1 calc R U P B 2
H31F H 0.679471 0.866701 0.255861 0.063 Uiso 0.177(3) 1 calc R U P B 2
C32A C 0.4943(5) 0.8908(6) 0.2433(4) 0.0425(10) Uani 0.823(3) 1 d D U P B 1
H32A H 0.505906 0.866732 0.206774 0.064 Uiso 0.823(3) 1 calc R U P B 1
H32B H 0.454888 0.931756 0.235870 0.064 Uiso 0.823(3) 1 calc R U P B 1
H32C H 0.474539 0.850795 0.268529 0.064 Uiso 0.823(3) 1 calc R U P B 1
C32B C 0.4950(19) 0.8077(17) 0.288(2) 0.0427(14) Uani 0.177(3) 1 d D U P B 2
H32D H 0.502788 0.779794 0.252029 0.064 Uiso 0.177(3) 1 calc R U P B 2
H32E H 0.440224 0.822732 0.288278 0.064 Uiso 0.177(3) 1 calc R U P B 2
H32F H 0.509463 0.773478 0.320798 0.064 Uiso 0.177(3) 1 calc R U P B 2
C33A C 0.6125(6) 1.0145(6) 0.2285(4) 0.0449(12) Uani 0.823(3) 1 d D U P B 1
H33A H 0.663728 1.035799 0.241468 0.067 Uiso 0.823(3) 1 calc R U P B 1
H33B H 0.573640 1.056433 0.227727 0.067 Uiso 0.823(3) 1 calc R U P B 1
H33C H 0.614198 0.992527 0.189745 0.067 Uiso 0.823(3) 1 calc R U P B 1
C33B C 0.532(2) 0.963(2) 0.2286(16) 0.0424(10) Uani 0.177(3) 1 d D U P B 2
H33D H 0.515709 1.013975 0.241946 0.064 Uiso 0.177(3) 1 calc R U P B 2
H33E H 0.490186 0.939029 0.203678 0.064 Uiso 0.177(3) 1 calc R U P B 2
H33F H 0.578363 0.968953 0.207031 0.064 Uiso 0.177(3) 1 calc R U P B 2
C34A C 0.7548(5) 1.0096(6) 0.3644(4) 0.0509(11) Uani 0.823(3) 1 d . U P B 1
H34A H 0.754592 1.001739 0.322708 0.076 Uiso 0.823(3) 1 calc R U P B 1
H34B H 0.792656 1.050370 0.376566 0.076 Uiso 0.823(3) 1 calc R U P B 1
H34C H 0.769140 0.960505 0.384340 0.076 Uiso 0.823(3) 1 calc R U P B 1
C34B C 0.749(2) 1.046(2) 0.3314(18) 0.0507(19) Uani 0.177(3) 1 d D U P B 2
H34D H 0.795889 1.055174 0.357187 0.076 Uiso 0.177(3) 1 calc R U P B 2
H34E H 0.758661 1.004115 0.304314 0.076 Uiso 0.177(3) 1 calc R U P B 2
H34F H 0.735294 1.094366 0.310041 0.076 Uiso 0.177(3) 1 calc R U P B 2
C35A C 0.6586(6) 1.0548(7) 0.4620(4) 0.0516(12) Uani 0.823(3) 1 d . U P B 1
H35A H 0.658644 1.003721 0.481217 0.077 Uiso 0.823(3) 1 calc R U P B 1
H35B H 0.612537 1.084559 0.471099 0.077 Uiso 0.823(3) 1 calc R U P B 1
H35C H 0.705602 1.083848 0.475493 0.077 Uiso 0.823(3) 1 calc R U P B 1
C35B C 0.703(2) 0.942(2) 0.4379(15) 0.0446(17) Uani 0.177(3) 1 d D U P B 2
H35D H 0.662851 0.904516 0.447210 0.067 Uiso 0.177(3) 1 calc R U P B 2
H35E H 0.720739 0.971563 0.472605 0.067 Uiso 0.177(3) 1 calc R U P B 2
H35F H 0.746771 0.914160 0.423338 0.067 Uiso 0.177(3) 1 calc R U P B 2
C36A C 0.6396(5) 1.1426(6) 0.3523(4) 0.0492(12) Uani 0.823(3) 1 d . U P B 1
H36A H 0.686141 1.174653 0.361320 0.074 Uiso 0.823(3) 1 calc R U P B 1
H36B H 0.595249 1.166468 0.369449 0.074 Uiso 0.823(3) 1 calc R U P B 1
H36C H 0.628591 1.139638 0.310375 0.074 Uiso 0.823(3) 1 calc R U P B 1
C36B C 0.643(2) 1.119(2) 0.4216(16) 0.0481(12) Uani 0.177(3) 1 d D U P B 2
H36D H 0.690386 1.132747 0.445077 0.072 Uiso 0.177(3) 1 calc R U P B 2
H36E H 0.629952 1.160519 0.393346 0.072 Uiso 0.177(3) 1 calc R U P B 2
H36F H 0.599858 1.112985 0.446455 0.072 Uiso 0.177(3) 1 calc R U P B 2
C37A C 0.3693(10) 1.1753(9) 0.2938(7) 0.0415(14) Uani 0.573(5) 1 d D U P A 1
C37B C 0.3663(13) 1.1749(12) 0.2942(8) 0.0415(14) Uani 0.427(5) 1 d D U P A 2
C38A C 0.4400(9) 1.1476(9) 0.2642(7) 0.0416(16) Uani 0.573(5) 1 d D U P A 1
H38A H 0.431407 1.093789 0.250355 0.062 Uiso 0.573(5) 1 calc R U P A 1
H38B H 0.447985 1.181989 0.231473 0.062 Uiso 0.573(5) 1 calc R U P A 1
H38C H 0.486129 1.149148 0.291613 0.062 Uiso 0.573(5) 1 calc R U P A 1
C38B C 0.4480(11) 1.1688(11) 0.2767(8) 0.0419(16) Uani 0.427(5) 1 d D U P A 2
H38D H 0.455752 1.117155 0.259693 0.063 Uiso 0.427(5) 1 calc R U P A 2
H38E H 0.456890 1.209636 0.248419 0.063 Uiso 0.427(5) 1 calc R U P A 2
H38F H 0.484778 1.175594 0.310698 0.063 Uiso 0.427(5) 1 calc R U P A 2
C39A C 0.2986(9) 1.1794(9) 0.2486(7) 0.0417(16) Uani 0.573(5) 1 d D U P A 1
H39A H 0.252726 1.197144 0.267246 0.062 Uiso 0.573(5) 1 calc R U P A 1
H39B H 0.309625 1.216290 0.218102 0.062 Uiso 0.573(5) 1 calc R U P A 1
H39C H 0.288524 1.127302 0.231911 0.062 Uiso 0.573(5) 1 calc R U P A 1
C39B C 0.3129(12) 1.1574(11) 0.2401(8) 0.0423(16) Uani 0.427(5) 1 d D U P A 2
H39D H 0.258478 1.160684 0.249231 0.063 Uiso 0.427(5) 1 calc R U P A 2
H39E H 0.322269 1.195768 0.210105 0.063 Uiso 0.427(5) 1 calc R U P A 2
H39F H 0.323591 1.104599 0.226239 0.063 Uiso 0.427(5) 1 calc R U P A 2
C40A C 0.3841(10) 1.2598(8) 0.3151(7) 0.0426(16) Uani 0.573(5) 1 d D U P A 1
H40A H 0.339046 1.278390 0.334259 0.064 Uiso 0.573(5) 1 calc R U P A 1
H40B H 0.430432 1.260946 0.342356 0.064 Uiso 0.573(5) 1 calc R U P A 1
H40C H 0.392288 1.293787 0.282215 0.064 Uiso 0.573(5) 1 calc R U P A 1
C40B C 0.3532(11) 1.2549(10) 0.3208(9) 0.0421(16) Uani 0.427(5) 1 d D U P A 2
H40D H 0.299734 1.258161 0.332013 0.063 Uiso 0.427(5) 1 calc R U P A 2
H40E H 0.389657 1.261921 0.354899 0.063 Uiso 0.427(5) 1 calc R U P A 2
H40F H 0.361769 1.295964 0.292620 0.063 Uiso 0.427(5) 1 calc R U P A 2
C41A C 0.2547(12) 1.0994(10) 0.3852(9) 0.0387(19) Uani 0.573(5) 1 d . U P A 1
C41B C 0.2636(17) 1.1215(14) 0.3823(12) 0.0388(19) Uani 0.427(5) 1 d . U P A 2
C42A C 0.2424(8) 1.1704(8) 0.4204(6) 0.0393(19) Uani 0.573(5) 1 d . U P A 1
H42A H 0.234865 1.216025 0.395017 0.059 Uiso 0.573(5) 1 calc R U P A 1
H42B H 0.287945 1.178793 0.447588 0.059 Uiso 0.573(5) 1 calc R U P A 1
H42C H 0.196194 1.163010 0.441672 0.059 Uiso 0.573(5) 1 calc R U P A 1
C42B C 0.2633(13) 1.2047(13) 0.4101(9) 0.039(2) Uani 0.427(5) 1 d . U P A 2
H42D H 0.306270 1.208742 0.440138 0.059 Uiso 0.427(5) 1 calc R U P A 2
H42E H 0.213851 1.213107 0.427101 0.059 Uiso 0.427(5) 1 calc R U P A 2
H42F H 0.269657 1.244398 0.380445 0.059 Uiso 0.427(5) 1 calc R U P A 2
C43A C 0.1884(11) 1.0884(10) 0.3391(8) 0.039(2) Uani 0.573(5) 1 d . U P A 1
H43A H 0.181958 1.136203 0.315900 0.059 Uiso 0.573(5) 1 calc R U P A 1
H43B H 0.140321 1.077568 0.357355 0.059 Uiso 0.573(5) 1 calc R U P A 1
H43C H 0.200182 1.044317 0.314288 0.059 Uiso 0.573(5) 1 calc R U P A 1
C43B C 0.1907(15) 1.1164(13) 0.3376(10) 0.039(2) Uani 0.427(5) 1 d . U P A 2
H43D H 0.143227 1.117329 0.358035 0.059 Uiso 0.427(5) 1 calc R U P A 2
H43E H 0.192731 1.067579 0.315634 0.059 Uiso 0.427(5) 1 calc R U P A 2
H43F H 0.190673 1.161149 0.311231 0.059 Uiso 0.427(5) 1 calc R U P A 2
C44A C 0.2585(9) 1.0256(9) 0.4234(6) 0.039(2) Uani 0.573(5) 1 d . U P A 1
H44A H 0.209248 1.019398 0.441134 0.059 Uiso 0.573(5) 1 calc R U P A 1
H44B H 0.301131 1.030935 0.453631 0.059 Uiso 0.573(5) 1 calc R U P A 1
H44C H 0.267621 0.979490 0.399789 0.059 Uiso 0.573(5) 1 calc R U P A 1
C44B C 0.2538(12) 1.0620(13) 0.4291(9) 0.039(2) Uani 0.427(5) 1 d . U P A 2
H44D H 0.242673 1.010567 0.411672 0.059 Uiso 0.427(5) 1 calc R U P A 2
H44E H 0.210608 1.077772 0.451425 0.059 Uiso 0.427(5) 1 calc R U P A 2
H44F H 0.301780 1.059135 0.454573 0.059 Uiso 0.427(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ga1 S1 2.433(2) . ?
Ga1 S2 2.441(2) . ?
Ga1 C1A 1.962(10) . ?
Ga1 C1B 2.069(18) . ?
Ga1 C8A 2.099(15) . ?
Ga1 C8B 1.87(2) . ?
Ga2 S3 2.439(2) . ?
Ga2 S4 2.437(2) . ?
Ga2 C23A 2.005(10) . ?
Ga2 C23B 1.96(2) . ?
Ga2 C30A 1.995(9) . ?
Ga2 C30B 2.07(3) . ?
S1 P1 2.033(3) . ?
S2 P1 2.018(3) . ?
S3 P2 2.028(3) . ?
S4 P2 2.030(3) . ?
P1 C15A 1.859(15) . ?
P1 C15B 1.860(18) . ?
P1 C19A 1.859(14) . ?
P1 C19B 1.847(17) . ?
P2 C37A 1.889(15) . ?
P2 C37B 1.868(18) . ?
P2 C41A 1.931(19) . ?
P2 C41B 1.79(3) . ?
Si1A C1A 1.867(10) . ?
Si1A C2A 1.911(13) . ?
Si1A C3A 1.869(12) . ?
Si1A C4A 1.846(12) . ?
Si1B C1B 1.868(17) . ?
Si1B C2B 1.883(19) . ?
Si1B C3B 1.87(2) . ?
Si1B C4B 1.892(18) . ?
Si2A C1A 1.873(12) . ?
Si2A C5A 1.865(12) . ?
Si2A C6A 1.817(12) . ?
Si2A C7A 1.879(11) . ?
Si2B C1B 1.857(19) . ?
Si2B C5B 1.807(19) . ?
Si2B C6B 1.783(19) . ?
Si2B C7B 1.867(19) . ?
Si3A C8A 1.896(16) . ?
Si3A C9A 1.868(14) . ?
Si3A C10A 1.900(16) . ?
Si3A C11A 1.896(17) . ?
Si3B C8B 1.93(2) . ?
Si3B C9B 1.88(2) . ?
Si3B C10B 1.80(3) . ?
Si3B C11B 1.92(2) . ?
Si4A C8A 1.883(14) . ?
Si4A C12A 1.75(3) . ?
Si4A C13A 1.915(18) . ?
Si4A C14A 1.848(17) . ?
Si4B C8B 1.89(2) . ?
Si4B C12B 2.15(3) . ?
Si4B C13B 1.81(3) . ?
Si4B C14B 1.82(3) . ?
Si5 C23A 1.898(11) . ?
Si5 C23B 1.85(2) . ?
Si5 C24A 1.913(10) . ?
Si5 C24B 1.93(2) . ?
Si5 C25A 1.905(10) . ?
Si5 C25B 1.90(2) . ?
Si5 C26A 1.867(10) . ?
Si5 C26B 1.91(2) . ?
Si6A C23A 1.879(13) . ?
Si6A C27A 1.838(10) . ?
Si6A C28A 1.916(10) . ?
Si6A C29A 1.850(10) . ?
Si6B C23B 1.83(2) . ?
Si6B C27B 1.86(2) . ?
Si6B C28B 1.85(2) . ?
Si6B C29B 1.86(2) . ?
Si7A C30A 1.938(10) . ?
Si7A C31A 1.867(10) . ?
Si7A C32A 1.888(8) . ?
Si7A C33A 1.876(10) . ?
Si7B C30B 1.95(2) . ?
Si7B C31B 1.89(2) . ?
Si7B C32B 1.86(2) . ?
Si7B C33B 1.89(2) . ?
Si8A C30A 1.899(9) . ?
Si8A C34A 1.852(10) . ?
Si8A C35A 1.866(11) . ?
Si8A C36A 1.898(10) . ?
Si8B C30B 1.90(2) . ?
Si8B C34B 2.05(3) . ?
Si8B C35B 1.95(3) . ?
Si8B C36B 2.06(3) . ?
C1A H1A 1.0000 . ?
C1B H1B 1.0000 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8A H8A 1.0000 . ?
C8B H8B 1.0000 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15A C16A 1.538(17) . ?
C15A C17A 1.564(17) . ?
C15A C18A 1.560(16) . ?
C15B C16B 1.55(2) . ?
C15B C17B 1.57(2) . ?
C15B C18B 1.541(19) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19A C20A 1.567(16) . ?
C19A C21A 1.574(17) . ?
C19A C22A 1.521(16) . ?
C19B C20B 1.58(2) . ?
C19B C21B 1.55(2) . ?
C19B C22B 1.55(2) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23A H23A 1.0000 . ?
C23B H23B 1.0000 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A H30A 1.0000 . ?
C30B H30B 1.0000 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37A C38A 1.524(16) . ?
C37A C39A 1.547(16) . ?
C37A C40A 1.540(16) . ?
C37B C38B 1.502(18) . ?
C37B C39B 1.530(18) . ?
C37B C40B 1.523(18) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41A C42A 1.49(2) . ?
C41A C43A 1.52(2) . ?
C41A C44A 1.54(2) . ?
C41B C42B 1.56(3) . ?
C41B C43B 1.57(3) . ?
C41B C44B 1.51(3) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?

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
S1 Ga1 S2 83.40(7) . . ?
C1A Ga1 S1 120.3(4) . . ?
C1A Ga1 S2 113.2(3) . . ?
C1A Ga1 C8A 122.3(6) . . ?
C1B Ga1 S1 103.0(7) . . ?
C1B Ga1 S2 104.6(6) . . ?
C8A Ga1 S1 101.0(5) . . ?
C8A Ga1 S2 109.8(4) . . ?
C8B Ga1 S1 113.2(8) . . ?
C8B Ga1 S2 108.3(7) . . ?
C8B Ga1 C1B 133.0(11) . . ?
S4 Ga2 S3 83.37(7) . . ?
C23A Ga2 S3 105.5(4) . . ?
C23A Ga2 S4 109.6(5) . . ?
C23B Ga2 S3 106.1(14) . . ?
C23B Ga2 S4 105(2) . . ?
C23B Ga2 C30B 144(3) . . ?
C30A Ga2 S3 116.4(3) . . ?
C30A Ga2 S4 115.8(3) . . ?
C30A Ga2 C23A 120.0(6) . . ?
C30B Ga2 S3 98.3(9) . . ?
C30B Ga2 S4 103.1(8) . . ?
P1 S1 Ga1 85.10(9) . . ?
P1 S2 Ga1 85.18(9) . . ?
P2 S3 Ga2 85.25(9) . . ?
P2 S4 Ga2 85.27(9) . . ?
S2 P1 S1 106.32(12) . . ?
C15A P1 S1 109.6(6) . . ?
C15A P1 S2 108.7(6) . . ?
C15A P1 C19A 116.3(8) . . ?
C15B P1 S1 107.5(8) . . ?
C15B P1 S2 110.1(8) . . ?
C19A P1 S1 107.6(5) . . ?
C19A P1 S2 107.8(5) . . ?
C19B P1 S1 110.7(7) . . ?
C19B P1 S2 111.8(6) . . ?
C19B P1 C15B 110.4(11) . . ?
S3 P2 S4 106.11(12) . . ?
C37A P2 S3 107.9(6) . . ?
C37A P2 S4 109.1(5) . . ?
C37A P2 C41A 118.6(8) . . ?
C37B P2 S3 108.3(7) . . ?
C37B P2 S4 110.2(7) . . ?
C41A P2 S3 104.9(5) . . ?
C41A P2 S4 109.5(7) . . ?
C41B P2 S3 116.2(8) . . ?
C41B P2 S4 107.9(10) . . ?
C41B P2 C37B 108.0(11) . . ?
C1A Si1A C2A 110.9(6) . . ?
C1A Si1A C3A 116.5(6) . . ?
C3A Si1A C2A 102.5(7) . . ?
C4A Si1A C1A 110.8(6) . . ?
C4A Si1A C2A 105.4(6) . . ?
C4A Si1A C3A 109.9(8) . . ?
C1B Si1B C2B 112.2(11) . . ?
C1B Si1B C3B 112.8(14) . . ?
C1B Si1B C4B 113.7(12) . . ?
C2B Si1B C4B 110.9(13) . . ?
C3B Si1B C2B 105.7(14) . . ?
C3B Si1B C4B 100.8(16) . . ?
C1A Si2A C7A 109.1(7) . . ?
C5A Si2A C1A 111.9(6) . . ?
C5A Si2A C7A 106.7(7) . . ?
C6A Si2A C1A 114.8(8) . . ?
C6A Si2A C5A 109.5(8) . . ?
C6A Si2A C7A 104.3(8) . . ?
C1B Si2B C7B 104.1(14) . . ?
C5B Si2B C1B 114.1(13) . . ?
C5B Si2B C7B 104.5(12) . . ?
C6B Si2B C1B 118.9(16) . . ?
C6B Si2B C5B 109.7(13) . . ?
C6B Si2B C7B 103.7(12) . . ?
C8A Si3A C10A 111.0(8) . . ?
C9A Si3A C8A 115.1(7) . . ?
C9A Si3A C10A 107.5(8) . . ?
C9A Si3A C11A 103.5(9) . . ?
C11A Si3A C8A 110.8(8) . . ?
C11A Si3A C10A 108.5(9) . . ?
C9B Si3B C8B 111.3(11) . . ?
C9B Si3B C11B 101.5(11) . . ?
C10B Si3B C8B 114.2(12) . . ?
C10B Si3B C9B 110.0(13) . . ?
C10B Si3B C11B 103.5(12) . . ?
C11B Si3B C8B 115.4(12) . . ?
C8A Si4A C13A 111.7(8) . . ?
C12A Si4A C8A 116.4(11) . . ?
C12A Si4A C13A 92.6(10) . . ?
C12A Si4A C14A 117.5(10) . . ?
C14A Si4A C8A 109.3(8) . . ?
C14A Si4A C13A 107.9(9) . . ?
C8B Si4B C12B 100.5(13) . . ?
C13B Si4B C8B 117.3(12) . . ?
C13B Si4B C12B 114.4(13) . . ?
C13B Si4B C14B 102.8(14) . . ?
C14B Si4B C8B 113.4(12) . . ?
C14B Si4B C12B 108.7(11) . . ?
C23A Si5 C24A 115.9(5) . . ?
C23A Si5 C25A 107.3(6) . . ?
C23B Si5 C24B 99(2) . . ?
C23B Si5 C25B 139(2) . . ?
C23B Si5 C26B 111(3) . . ?
C25A Si5 C24A 103.1(5) . . ?
C25B Si5 C24B 99.0(15) . . ?
C25B Si5 C26B 101.6(16) . . ?
C26A Si5 C23A 111.2(7) . . ?
C26A Si5 C24A 109.2(6) . . ?
C26A Si5 C25A 109.7(5) . . ?
C26B Si5 C24B 100.1(16) . . ?
C23A Si6A C28A 112.5(7) . . ?
C27A Si6A C23A 112.0(5) . . ?
C27A Si6A C28A 105.4(5) . . ?
C27A Si6A C29A 107.6(5) . . ?
C29A Si6A C23A 110.3(6) . . ?
C29A Si6A C28A 108.6(5) . . ?
C23B Si6B C27B 120(3) . . ?
C23B Si6B C28B 103(3) . . ?
C23B Si6B C29B 106.2(19) . . ?
C27B Si6B C29B 103(2) . . ?
C28B Si6B C27B 115(2) . . ?
C28B Si6B C29B 110(2) . . ?
C31A Si7A C30A 108.0(5) . . ?
C31A Si7A C32A 104.0(5) . . ?
C31A Si7A C33A 107.8(5) . . ?
C32A Si7A C30A 114.9(4) . . ?
C33A Si7A C30A 116.9(5) . . ?
C33A Si7A C32A 104.4(5) . . ?
C31B Si7B C30B 100.7(17) . . ?
C32B Si7B C30B 138.2(18) . . ?
C32B Si7B C31B 110.1(14) . . ?
C32B Si7B C33B 110.4(14) . . ?
C33B Si7B C30B 84.0(19) . . ?
C33B Si7B C31B 109.2(14) . . ?
C34A Si8A C30A 112.3(5) . . ?
C34A Si8A C35A 108.7(5) . . ?
C34A Si8A C36A 107.0(5) . . ?
C35A Si8A C30A 109.3(5) . . ?
C35A Si8A C36A 103.6(5) . . ?
C36A Si8A C30A 115.4(5) . . ?
C30B Si8B C34B 115.0(17) . . ?
C30B Si8B C35B 122.2(19) . . ?
C30B Si8B C36B 105.1(17) . . ?
C34B Si8B C36B 100.0(13) . . ?
C35B Si8B C34B 106.2(14) . . ?
C35B Si8B C36B 105.6(14) . . ?
Ga1 C1A H1A 100.6 . . ?
Si1A C1A Ga1 115.1(5) . . ?
Si1A C1A Si2A 115.2(6) . . ?
Si1A C1A H1A 100.6 . . ?
Si2A C1A Ga1 119.7(5) . . ?
Si2A C1A H1A 100.6 . . ?
Ga1 C1B H1B 90.5 . . ?
Si1B C1B Ga1 126.7(10) . . ?
Si1B C1B H1B 90.5 . . ?
Si2B C1B Ga1 119.8(10) . . ?
Si2B C1B Si1B 113.5(10) . . ?
Si2B C1B H1B 90.5 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1B C2B H2BA 109.5 . . ?
Si1B C2B H2BB 109.5 . . ?
Si1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si1B C3B H3BA 109.5 . . ?
Si1B C3B H3BB 109.5 . . ?
Si1B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si1A C4A H4AA 109.5 . . ?
Si1A C4A H4AB 109.5 . . ?
Si1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si1B C4B H4BA 109.5 . . ?
Si1B C4B H4BB 109.5 . . ?
Si1B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si2A C5A H5AA 109.5 . . ?
Si2A C5A H5AB 109.5 . . ?
Si2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2B C5B H5BA 109.5 . . ?
Si2B C5B H5BB 109.5 . . ?
Si2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si2A C6A H6AA 109.5 . . ?
Si2A C6A H6AB 109.5 . . ?
Si2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si2B C6B H6BA 109.5 . . ?
Si2B C6B H6BB 109.5 . . ?
Si2B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
Si2A C7A H7AA 109.5 . . ?
Si2A C7A H7AB 109.5 . . ?
Si2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Si2B C7B H7BA 109.5 . . ?
Si2B C7B H7BB 109.5 . . ?
Si2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
Ga1 C8A H8A 103.5 . . ?
Si3A C8A Ga1 116.4(7) . . ?
Si3A C8A H8A 103.5 . . ?
Si4A C8A Ga1 111.9(8) . . ?
Si4A C8A Si3A 115.8(8) . . ?
Si4A C8A H8A 103.5 . . ?
Ga1 C8B Si3B 113.3(12) . . ?
Ga1 C8B Si4B 118.5(13) . . ?
Ga1 C8B H8B 102.6 . . ?
Si3B C8B H8B 102.6 . . ?
Si4B C8B Si3B 114.4(13) . . ?
Si4B C8B H8B 102.6 . . ?
Si3A C9A H9AA 109.5 . . ?
Si3A C9A H9AB 109.5 . . ?
Si3A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si3B C9B H9BA 109.5 . . ?
Si3B C9B H9BB 109.5 . . ?
Si3B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Si3A C10A H10A 109.5 . . ?
Si3A C10A H10B 109.5 . . ?
Si3A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si3B C10B H10D 109.5 . . ?
Si3B C10B H10E 109.5 . . ?
Si3B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
Si3A C11A H11A 109.5 . . ?
Si3A C11A H11B 109.5 . . ?
Si3A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si3B C11B H11D 109.5 . . ?
Si3B C11B H11E 109.5 . . ?
Si3B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si4A C12A H12A 109.5 . . ?
Si4A C12A H12B 109.5 . . ?
Si4A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Si4B C12B H12D 109.5 . . ?
Si4B C12B H12E 109.5 . . ?
Si4B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
Si4A C13A H13A 109.5 . . ?
Si4A C13A H13B 109.5 . . ?
Si4A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si4B C13B H13D 109.5 . . ?
Si4B C13B H13E 109.5 . . ?
Si4B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si4A C14A H14A 109.5 . . ?
Si4A C14A H14B 109.5 . . ?
Si4A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
Si4B C14B H14D 109.5 . . ?
Si4B C14B H14E 109.5 . . ?
Si4B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16A C15A P1 106.6(11) . . ?
C16A C15A C17A 109.2(16) . . ?
C16A C15A C18A 110.5(14) . . ?
C17A C15A P1 111.1(12) . . ?
C18A C15A P1 108.3(11) . . ?
C18A C15A C17A 111.1(16) . . ?
C16B C15B P1 106.9(14) . . ?
C16B C15B C17B 111(2) . . ?
C17B C15B P1 110.2(15) . . ?
C18B C15B P1 112.0(15) . . ?
C18B C15B C16B 106.1(18) . . ?
C18B C15B C17B 110(2) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 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 . . ?
C15B C18B H18D 109.5 . . ?
C15B C18B H18E 109.5 . . ?
C15B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20A C19A P1 110.4(10) . . ?
C20A C19A C21A 109.2(11) . . ?
C21A C19A P1 105.3(9) . . ?
C22A C19A P1 116.4(10) . . ?
C22A C19A C20A 110.3(11) . . ?
C22A C19A C21A 104.8(12) . . ?
C20B C19B P1 111.9(13) . . ?
C21B C19B P1 108.0(12) . . ?
C21B C19B C20B 109.2(16) . . ?
C21B C19B C22B 111.3(17) . . ?
C22B C19B P1 106.2(13) . . ?
C22B C19B C20B 110.3(15) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
Ga2 C23A H23A 103.1 . . ?
Si5 C23A Ga2 116.3(5) . . ?
Si5 C23A H23A 103.1 . . ?
Si6A C23A Ga2 112.1(6) . . ?
Si6A C23A Si5 116.5(7) . . ?
Si6A C23A H23A 103.1 . . ?
Ga2 C23B H23B 94.4 . . ?
Si5 C23B Ga2 120.9(13) . . ?
Si5 C23B H23B 94.4 . . ?
Si6B C23B Ga2 137.7(17) . . ?
Si6B C23B Si5 99.5(12) . . ?
Si6B C23B H23B 94.4 . . ?
Si5 C24A H24A 109.5 . . ?
Si5 C24A H24B 109.5 . . ?
Si5 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
Si5 C24B H24D 109.5 . . ?
Si5 C24B H24E 109.5 . . ?
Si5 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
Si5 C25A H25A 109.5 . . ?
Si5 C25A H25B 109.5 . . ?
Si5 C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
Si5 C25B H25D 109.5 . . ?
Si5 C25B H25E 109.5 . . ?
Si5 C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
Si5 C26A H26A 109.5 . . ?
Si5 C26A H26B 109.5 . . ?
Si5 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
Si5 C26B H26D 109.5 . . ?
Si5 C26B H26E 109.5 . . ?
Si5 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
Si6A C27A H27A 109.5 . . ?
Si6A C27A H27B 109.5 . . ?
Si6A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
Si6B C27B H27D 109.5 . . ?
Si6B C27B H27E 109.5 . . ?
Si6B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
Si6A C28A H28A 109.5 . . ?
Si6A C28A H28B 109.5 . . ?
Si6A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
Si6B C28B H28D 109.5 . . ?
Si6B C28B H28E 109.5 . . ?
Si6B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
Si6A C29A H29A 109.5 . . ?
Si6A C29A H29B 109.5 . . ?
Si6A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
Si6B C29B H29D 109.5 . . ?
Si6B C29B H29E 109.5 . . ?
Si6B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
Ga2 C30A H30A 101.8 . . ?
Si7A C30A Ga2 119.5(5) . . ?
Si7A C30A H30A 101.8 . . ?
Si8A C30A Ga2 117.2(5) . . ?
Si8A C30A Si7A 110.9(5) . . ?
Si8A C30A H30A 101.8 . . ?
Ga2 C30B H30B 109.9 . . ?
Si7B C30B Ga2 100.1(12) . . ?
Si7B C30B H30B 109.9 . . ?
Si8B C30B Ga2 110.7(15) . . ?
Si8B C30B Si7B 115.9(17) . . ?
Si8B C30B H30B 109.9 . . ?
Si7A C31A H31A 109.5 . . ?
Si7A C31A H31B 109.5 . . ?
Si7A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
Si7B C31B H31D 109.5 . . ?
Si7B C31B H31E 109.5 . . ?
Si7B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
Si7A C32A H32A 109.5 . . ?
Si7A C32A H32B 109.5 . . ?
Si7A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
Si7B C32B H32D 109.5 . . ?
Si7B C32B H32E 109.5 . . ?
Si7B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
Si7A C33A H33A 109.5 . . ?
Si7A C33A H33B 109.5 . . ?
Si7A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
Si7B C33B H33D 109.5 . . ?
Si7B C33B H33E 109.5 . . ?
Si7B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
Si8A C34A H34A 109.5 . . ?
Si8A C34A H34B 109.5 . . ?
Si8A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
Si8B C34B H34D 109.5 . . ?
Si8B C34B H34E 109.5 . . ?
Si8B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
Si8A C35A H35A 109.5 . . ?
Si8A C35A H35B 109.5 . . ?
Si8A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
Si8B C35B H35D 109.5 . . ?
Si8B C35B H35E 109.5 . . ?
Si8B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
Si8A C36A H36A 109.5 . . ?
Si8A C36A H36B 109.5 . . ?
Si8A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
Si8B C36B H36D 109.5 . . ?
Si8B C36B H36E 109.5 . . ?
Si8B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C38A C37A P2 106.4(11) . . ?
C38A C37A C39A 108.8(13) . . ?
C38A C37A C40A 108.6(13) . . ?
C39A C37A P2 111.6(11) . . ?
C40A C37A P2 115.2(11) . . ?
C40A C37A C39A 106.1(12) . . ?
C38B C37B P2 108.3(14) . . ?
C38B C37B C39B 106.2(16) . . ?
C38B C37B C40B 110.2(16) . . ?
C39B C37B P2 111.4(14) . . ?
C40B C37B P2 106.4(13) . . ?
C40B C37B C39B 114.3(16) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C42A C41A P2 112.3(11) . . ?
C42A C41A C43A 111.0(13) . . ?
C42A C41A C44A 110.4(14) . . ?
C43A C41A P2 111.0(12) . . ?
C43A C41A C44A 107.6(13) . . ?
C44A C41A P2 104.2(12) . . ?
C42B C41B P2 111.8(17) . . ?
C42B C41B C43B 107.2(17) . . ?
C43B C41B P2 113.6(17) . . ?
C44B C41B P2 107.8(16) . . ?
C44B C41B C42B 108(2) . . ?
C44B C41B C43B 108.2(19) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41A C44A H44A 109.5 . . ?
C41A C44A H44B 109.5 . . ?
C41A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?

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 Ga1 C8B Si3B 162.2(9) . . . . ?
S1 Ga1 C8B Si4B -59.6(17) . . . . ?
S1 P1 C15A C16A -72.2(11) . . . . ?
S1 P1 C15A C17A 46.6(15) . . . . ?
S1 P1 C15A C18A 168.9(12) . . . . ?
S1 P1 C15B C16B -54.5(17) . . . . ?
S1 P1 C15B C17B 66.6(17) . . . . ?
S1 P1 C15B C18B -170.3(18) . . . . ?
S1 P1 C19A C20A 160.8(8) . . . . ?
S1 P1 C19A C21A 43.1(10) . . . . ?
S1 P1 C19A C22A -72.4(12) . . . . ?
S1 P1 C19B C20B -173.7(12) . . . . ?
S1 P1 C19B C21B 66.2(14) . . . . ?
S1 P1 C19B C22B -53.3(14) . . . . ?
S2 Ga1 C8B Si3B 71.6(13) . . . . ?
S2 Ga1 C8B Si4B -150.2(13) . . . . ?
S2 P1 C15A C16A 43.6(12) . . . . ?
S2 P1 C15A C17A 162.4(12) . . . . ?
S2 P1 C15A C18A -75.3(15) . . . . ?
S2 P1 C15B C16B 60.9(17) . . . . ?
S2 P1 C15B C17B -178.1(14) . . . . ?
S2 P1 C15B C18B -55(2) . . . . ?
S2 P1 C19A C20A 46.5(10) . . . . ?
S2 P1 C19A C21A -71.2(10) . . . . ?
S2 P1 C19A C22A 173.2(10) . . . . ?
S2 P1 C19B C20B 68.0(14) . . . . ?
S2 P1 C19B C21B -52.2(14) . . . . ?
S2 P1 C19B C22B -171.7(12) . . . . ?
S3 P2 C37A C38A -44.6(11) . . . . ?
S3 P2 C37A C39A 74.0(12) . . . . ?
S3 P2 C37A C40A -164.9(10) . . . . ?
S3 P2 C37B C38B -64.6(14) . . . . ?
S3 P2 C37B C39B 51.9(16) . . . . ?
S3 P2 C37B C40B 177.0(11) . . . . ?
S3 P2 C41B C42B 176.9(12) . . . . ?
S3 P2 C41B C43B -61.5(16) . . . . ?
S3 P2 C41B C44B 58(2) . . . . ?
S4 P2 C37A C38A 70.3(11) . . . . ?
S4 P2 C37A C39A -171.2(10) . . . . ?
S4 P2 C37A C40A -50.1(13) . . . . ?
S4 P2 C37B C38B 51.1(14) . . . . ?
S4 P2 C37B C39B 167.6(12) . . . . ?
S4 P2 C37B C40B -67.4(14) . . . . ?
S4 P2 C41B C42B 58.0(17) . . . . ?
S4 P2 C41B C43B 179.5(13) . . . . ?
S4 P2 C41B C44B -60.6(18) . . . . ?
C1B Ga1 C8B Si3B -60.6(17) . . . . ?
C1B Ga1 C8B Si4B 77.6(18) . . . . ?
C2A Si1A C1A Ga1 -41.6(8) . . . . ?
C2A Si1A C1A Si2A 172.7(6) . . . . ?
C2B Si1B C1B Ga1 0(2) . . . . ?
C2B Si1B C1B Si2B 178.6(14) . . . . ?
C3A Si1A C1A Ga1 75.0(9) . . . . ?
C3A Si1A C1A Si2A -70.6(9) . . . . ?
C3B Si1B C1B Ga1 119.5(19) . . . . ?
C3B Si1B C1B Si2B -62.2(19) . . . . ?
C4A Si1A C1A Ga1 -158.3(7) . . . . ?
C4A Si1A C1A Si2A 56.0(9) . . . . ?
C4B Si1B C1B Ga1 -126.5(17) . . . . ?
C4B Si1B C1B Si2B 51.7(19) . . . . ?
C5A Si2A C1A Ga1 -103.7(8) . . . . ?
C5A Si2A C1A Si1A 40.3(8) . . . . ?
C5B Si2B C1B Ga1 -142.8(15) . . . . ?
C5B Si2B C1B Si1B 38.8(19) . . . . ?
C6A Si2A C1A Ga1 21.9(11) . . . . ?
C6A Si2A C1A Si1A 165.9(8) . . . . ?
C6B Si2B C1B Ga1 -11(2) . . . . ?
C6B Si2B C1B Si1B 170.7(14) . . . . ?
C7A Si2A C1A Ga1 138.4(7) . . . . ?
C7A Si2A C1A Si1A -77.6(8) . . . . ?
C7B Si2B C1B Ga1 103.9(16) . . . . ?
C7B Si2B C1B Si1B -74.5(16) . . . . ?
C9A Si3A C8A Ga1 -40.9(13) . . . . ?
C9A Si3A C8A Si4A -175.6(10) . . . . ?
C10A Si3A C8A Ga1 81.5(10) . . . . ?
C10A Si3A C8A Si4A -53.2(12) . . . . ?
C11A Si3A C8A Ga1 -157.9(9) . . . . ?
C11A Si3A C8A Si4A 67.4(12) . . . . ?
C12A Si4A C8A Ga1 -75.1(12) . . . . ?
C12A Si4A C8A Si3A 61.6(14) . . . . ?
C12B Si4B C8B Ga1 -67.7(17) . . . . ?
C12B Si4B C8B Si3B 70.1(16) . . . . ?
C13A Si4A C8A Ga1 -179.6(9) . . . . ?
C13A Si4A C8A Si3A -42.9(13) . . . . ?
C13B Si4B C8B Ga1 167.7(16) . . . . ?
C13B Si4B C8B Si3B -55(2) . . . . ?
C14A Si4A C8A Ga1 61.0(11) . . . . ?
C14A Si4A C8A Si3A -162.3(9) . . . . ?
C14B Si4B C8B Ga1 48(2) . . . . ?
C14B Si4B C8B Si3B -174.1(13) . . . . ?
C15A P1 C19A C20A -75.8(12) . . . . ?
C15A P1 C19A C21A 166.5(10) . . . . ?
C15A P1 C19A C22A 50.9(15) . . . . ?
C15B P1 C19B C20B -54.8(17) . . . . ?
C15B P1 C19B C21B -175.0(14) . . . . ?
C15B P1 C19B C22B 65.5(17) . . . . ?
C19A P1 C15A C16A 165.4(10) . . . . ?
C19A P1 C15A C17A -75.7(15) . . . . ?
C19A P1 C15A C18A 46.5(16) . . . . ?
C19B P1 C15B C16B -175.3(15) . . . . ?
C19B P1 C15B C17B -54.3(19) . . . . ?
C19B P1 C15B C18B 69(2) . . . . ?
C24A Si5 C23A Ga2 39.5(13) . . . . ?
C24A Si5 C23A Si6A 175.4(8) . . . . ?
C24B Si5 C23B Ga2 47(5) . . . . ?
C24B Si5 C23B Si6B -146(3) . . . . ?
C25A Si5 C23A Ga2 154.0(8) . . . . ?
C25A Si5 C23A Si6A -70.2(10) . . . . ?
C25B Si5 C23B Ga2 162(3) . . . . ?
C25B Si5 C23B Si6B -31(7) . . . . ?
C26A Si5 C23A Ga2 -86.1(10) . . . . ?
C26A Si5 C23A Si6A 49.8(10) . . . . ?
C26B Si5 C23B Ga2 -58(5) . . . . ?
C26B Si5 C23B Si6B 109(3) . . . . ?
C27A Si6A C23A Ga2 175.8(6) . . . . ?
C27A Si6A C23A Si5 38.2(11) . . . . ?
C27B Si6B C23B Ga2 -144(6) . . . . ?
C27B Si6B C23B Si5 53(5) . . . . ?
C28A Si6A C23A Ga2 57.2(9) . . . . ?
C28A Si6A C23A Si5 -80.4(9) . . . . ?
C28B Si6B C23B Ga2 87(7) . . . . ?
C28B Si6B C23B Si5 -76(4) . . . . ?
C29A Si6A C23A Ga2 -64.3(10) . . . . ?
C29A Si6A C23A Si5 158.1(8) . . . . ?
C29B Si6B C23B Ga2 -28(8) . . . . ?
C29B Si6B C23B Si5 169(3) . . . . ?
C34A Si8A C30A Ga2 167.7(5) . . . . ?
C34A Si8A C30A Si7A -50.2(7) . . . . ?
C34B Si8B C30B Ga2 -172.7(15) . . . . ?
C34B Si8B C30B Si7B 74(2) . . . . ?
C35A Si8A C30A Ga2 46.9(8) . . . . ?
C35A Si8A C30A Si7A -170.9(5) . . . . ?
C35B Si8B C30B Ga2 56(2) . . . . ?
C35B Si8B C30B Si7B -57(2) . . . . ?
C36A Si8A C30A Ga2 -69.3(7) . . . . ?
C36A Si8A C30A Si7A 72.9(7) . . . . ?
C36B Si8B C30B Ga2 -64(2) . . . . ?
C36B Si8B C30B Si7B -176.9(17) . . . . ?
C37B P2 C41B C42B -61.2(19) . . . . ?
C37B P2 C41B C43B 60.4(17) . . . . ?
C37B P2 C41B C44B -179.7(16) . . . . ?
C41A P2 C37A C38A -163.5(11) . . . . ?
C41A P2 C37A C39A -45.0(15) . . . . ?
C41A P2 C37A C40A 76.1(14) . . . . ?
C41B P2 C37B C38B 168.8(15) . . . . ?
C41B P2 C37B C39B -74.8(18) . . . . ?
C41B P2 C37B C40B 50.3(17) . . . . ?


_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
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.514(16)
2 0.486(16)

_vrf_PLAT910_GaSPxS              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Has to be expected if a beamstop is used.
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GaSPxSO2
_database_code_depnum_ccdc_archive 'CCDC 2503489'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was butH42

_audit_creation_date             2024-06-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
loop_
_audit_author_email
''
?
_chemical_formula_moiety         'C22 H56 Ga O2 P S2 Si4'
_chemical_formula_sum            'C22 H56 Ga O2 P S2 Si4'
_chemical_formula_weight         629.859
_chemical_oxdiff_formula         'C22 H56 Ga O2 P S2 Si4'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ga 0.23696 1.61810 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.08275 0.07119 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.9878(5)
_cell_length_b                   11.5830(3)
_cell_length_c                   17.3586(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.744(2)
_cell_angle_gamma                90
_cell_volume                     3384.50(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27052
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      34.5130
_cell_measurement_theta_min      3.6530
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
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    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             1356.309
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0663
-2 -1 2 0.0346
-1 0 1 0.0346
1 0 -1 0.0514
-2 -2 -1 0.0848
-1 1 2 0.0996
2 0 -1 0.0669
-2 0 1 0.0430
-2 1 2 0.0607
1 1 1 0.1578
2 -1 -1 0.0802
-2 1 1 0.0779
-1 1 1 0.0771
-1 2 1 0.0852
1 0 2 0.1256
-1 0 -2 0.1056
1 -2 -1 0.0661
1 2 -1 0.0873
-1 0 2 0.0686

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
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
1.0000 0.0000 -2.0000 0.0114 0.0666 0.0555
-2.0000 -1.0000 2.0000 -0.0061 -0.1251 -0.0099
-1.0000 -0.0000 1.0000 0.0107 -0.0465 -0.0271
1.0000 0.0000 -1.0000 -0.0107 0.0465 0.0271
-2.0000 -2.0000 -1.0000 0.0327 -0.0970 0.1195
-1.0000 1.0000 2.0000 0.0161 -0.0344 -0.0997
2.0000 0.0000 -1.0000 -0.0436 0.0729 0.0258
-2.0000 -0.0000 1.0000 0.0436 -0.0729 -0.0258
-2.0000 1.0000 2.0000 0.0490 -0.0608 -0.0984
1.0000 1.0000 1.0000 -0.0274 0.0384 -0.0739
2.0000 -1.0000 -1.0000 -0.0711 0.0407 0.0700
-2.0000 1.0000 1.0000 0.0711 -0.0407 -0.0700
-1.0000 1.0000 1.0000 0.0383 -0.0143 -0.0713
-1.0000 2.0000 1.0000 0.0658 0.0178 -0.1156
1.0000 0.0000 2.0000 -0.0771 -0.0138 -0.0581
-1.0000 -0.0000 -2.0000 0.0771 0.0138 0.0581
1.0000 -2.0000 -1.0000 -0.0658 -0.0178 0.1156
1.0000 2.0000 -1.0000 0.0444 0.1108 -0.0614
-1.0000 -0.0000 2.0000 -0.0114 -0.0666 -0.0555

_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9983
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96998
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.9983
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.31
_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 0.9972
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  48.00   1.00    7.50    --  -23.64  62.00 -68.00  101
  2  ω    -91.00 -10.00   1.00    7.50    --  -23.64 -62.00 153.00   81
  3  ω    -43.00  53.00   1.00    7.50    --   23.80 -62.00 153.00   96
  4  ω      1.00  96.00   1.00    7.50    --   23.80  62.00 -68.00   95
  5  ω    -42.00   3.00   1.00    7.50    --  -23.64 -77.00  60.00   45
  6  ω    -99.00 -29.00   1.00    7.50    --  -23.64 153.00  14.51   70
  7  ω    -98.00   1.00   1.00    7.50    --  -23.64 -38.00   0.00   99
  8  ω     30.00  99.00   1.00    7.50    --   23.80-153.00  95.92   69
  9  ω    -13.00  86.00   1.00    7.50    --   23.80  19.00 -60.00   99
 10  ω     -5.00  42.00   1.00    7.50    --   23.80  77.00  30.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0328411000
_diffrn_orient_matrix_UB_12      0.0275403000
_diffrn_orient_matrix_UB_13      -0.0221198000
_diffrn_orient_matrix_UB_21      0.0263810000
_diffrn_orient_matrix_UB_22      0.0321573000
_diffrn_orient_matrix_UB_23      -0.0200987000
_diffrn_orient_matrix_UB_31      -0.0012995000
_diffrn_orient_matrix_UB_32      -0.0442573000
_diffrn_orient_matrix_UB_33      -0.0283872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -23
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -15
_reflns_number_gt                8435
_reflns_number_total             9897
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.127a 64-bit (release 16-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_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  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5482
_refine_diff_density_min         -0.3399
_refine_diff_density_rms         0.0829
_refine_ls_d_res_high            0.7100
_refine_ls_d_res_low             6.1587
_refine_ls_goodness_of_fit_ref   1.0452
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     457
_refine_ls_number_reflns         9897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.0452
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²+0.5616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0462
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2024-06-26_11-49-18
;
_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
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2024-06-26_11-49-18
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Ga1 Ga 0.767635(7) 0.725865(10) 0.532504(6) 0.00934(3) Uani 1.000000 .
S1 S 0.642215(17) 0.62028(2) 0.529575(15) 0.01340(6) Uani 1.000000 .
S2 S 0.665178(18) 0.87287(2) 0.635430(15) 0.01447(6) Uani 1.000000 .
P1 P 0.583379(18) 0.71672(3) 0.599087(16) 0.01276(6) Uani 1.000000 .
Si1 Si 0.820608(19) 0.96379(3) 0.453282(17) 0.01263(6) Uani 1.000000 .
Si2 Si 0.75019(2) 0.75842(3) 0.344926(16) 0.01214(6) Uani 1.000000 .
Si3 Si 0.92409(2) 0.66164(3) 0.659357(18) 0.01579(7) Uani 1.000000 .
Si4 Si 0.83848(2) 0.46198(3) 0.550968(17) 0.01334(6) Uani 1.000000 .
O1 O 0.74254(5) 0.81197(7) 0.62365(4) 0.01415(16) Uani 1.000000 .
O2 O 0.64151(5) 0.95851(7) 0.57436(5) 0.02100(18) Uani 1.000000 .
C1 C 0.75444(7) 0.83301(9) 0.44178(6) 0.0107(2) Uani 1.000000 .
H1 H 0.6943(7) 0.8669(11) 0.4433(6) 0.0129(2) Uiso 1.000000 R
C2 C 0.77776(9) 1.08669(11) 0.39050(8) 0.0234(3) Uani 1.000000 .
H2A H 0.7671(9) 1.0669(13) 0.3295(8) 0.0352(4) Uiso 1.000000 R
H2B H 0.8167(9) 1.1615(13) 0.3975(8) 0.0352(4) Uiso 1.000000 R
H2C H 0.7207(9) 1.1119(13) 0.4064(8) 0.0352(4) Uiso 1.000000 R
C3 C 0.83304(8) 1.02706(12) 0.55378(7) 0.0214(3) Uani 1.000000 .
H3A H 0.7755(9) 1.0638(13) 0.5659(8) 0.0322(4) Uiso 1.000000 R
H3B H 0.8773(9) 1.0922(13) 0.5591(8) 0.0322(4) Uiso 1.000000 R
H3C H 0.8493(9) 0.9657(13) 0.5995(8) 0.0322(4) Uiso 1.000000 R
C4 C 0.92101(8) 0.92849(12) 0.42569(7) 0.0213(3) Uani 1.000000 .
H4A H 0.9476(9) 0.8533(13) 0.4567(8) 0.0319(4) Uiso 1.000000 R
H4B H 0.9614(9) 1.0002(13) 0.4382(8) 0.0319(4) Uiso 1.000000 R
H4C H 0.9184(8) 0.9102(12) 0.3645(8) 0.0319(4) Uiso 1.000000 R
C5 C 0.74332(10) 0.85987(12) 0.25989(7) 0.0249(3) Uani 1.000000 .
H5A H 0.6933(9) 0.9164(13) 0.2585(8) 0.0374(4) Uiso 1.000000 R
H5B H 0.7352(9) 0.8077(13) 0.2064(8) 0.0374(4) Uiso 1.000000 R
H5C H 0.7959(9) 0.9149(13) 0.2594(8) 0.0374(4) Uiso 1.000000 R
C6 C 0.84090(8) 0.66800(11) 0.33882(7) 0.0183(2) Uani 1.000000 .
H6A H 0.8924(9) 0.7207(12) 0.3352(7) 0.0274(4) Uiso 1.000000 R
H6B H 0.8341(8) 0.6132(12) 0.2894(7) 0.0274(4) Uiso 1.000000 R
H6C H 0.8581(8) 0.6130(12) 0.3886(7) 0.0274(4) Uiso 1.000000 R
C7 C 0.65872(8) 0.66560(12) 0.32577(7) 0.0197(3) Uani 1.000000 .
H7A H 0.6581(8) 0.5950(12) 0.3669(8) 0.0296(4) Uiso 1.000000 R
H7B H 0.6526(8) 0.6310(12) 0.2670(8) 0.0296(4) Uiso 1.000000 R
H7C H 0.6043(9) 0.7155(12) 0.3286(8) 0.0296(4) Uiso 1.000000 R
C8 C 0.85951(7) 0.62107(10) 0.56565(6) 0.0131(2) Uani 1.000000 .
H8 H 0.8990(8) 0.6422(11) 0.5205(7) 0.0157(3) Uiso 1.000000 R
C9 C 0.87038(9) 0.68576(15) 0.74514(7) 0.0304(3) Uani 1.000000 .
H9A H 0.8291(10) 0.7587(14) 0.7372(9) 0.0456(5) Uiso 1.000000 R
H9B H 0.9131(10) 0.7023(14) 0.7963(9) 0.0456(5) Uiso 1.000000 R
H9C H 0.8372(10) 0.6083(15) 0.7594(9) 0.0456(5) Uiso 1.000000 R
C10 C 0.98231(9) 0.79406(13) 0.64160(8) 0.0283(3) Uani 1.000000 .
H10A H 1.0189(10) 0.7825(13) 0.5952(9) 0.0425(5) Uiso 1.000000 R
H10B H 1.0205(9) 0.8181(14) 0.6935(8) 0.0425(5) Uiso 1.000000 R
H10C H 0.9458(10) 0.8709(14) 0.6237(8) 0.0425(5) Uiso 1.000000 R
C11 C 1.00189(10) 0.55022(13) 0.69309(9) 0.0344(4) Uani 1.000000 .
H11A H 0.9750(10) 0.4704(15) 0.7098(9) 0.0515(5) Uiso 1.000000 R
H11B H 1.0383(10) 0.5833(14) 0.7447(9) 0.0515(5) Uiso 1.000000 R
H11C H 1.0421(10) 0.5288(15) 0.6489(10) 0.0515(5) Uiso 1.000000 R
C12 C 0.93155(8) 0.37714(12) 0.54220(9) 0.0266(3) Uani 1.000000 .
H12A H 0.9623(9) 0.4114(13) 0.4973(8) 0.0399(4) Uiso 1.000000 R
H12B H 0.9151(9) 0.2875(14) 0.5218(9) 0.0399(4) Uiso 1.000000 R
H12C H 0.9720(9) 0.3745(13) 0.5941(8) 0.0399(4) Uiso 1.000000 R
C13 C 0.78956(9) 0.39747(12) 0.63138(7) 0.0233(3) Uani 1.000000 .
H13A H 0.8222(9) 0.4149(13) 0.6884(8) 0.0350(4) Uiso 1.000000 R
H13B H 0.7852(9) 0.3035(14) 0.6255(8) 0.0350(4) Uiso 1.000000 R
H13C H 0.7301(9) 0.4310(13) 0.6302(8) 0.0350(4) Uiso 1.000000 R
C14 C 0.77408(8) 0.42828(11) 0.45724(7) 0.0187(2) Uani 1.000000 .
H14A H 0.7175(9) 0.4727(12) 0.4494(7) 0.0281(4) Uiso 1.000000 R
H14B H 0.7624(8) 0.3357(13) 0.4559(7) 0.0281(4) Uiso 1.000000 R
H14C H 0.8022(8) 0.4453(12) 0.4067(8) 0.0281(4) Uiso 1.000000 R
C15 C 0.57397(8) 0.63335(11) 0.68949(6) 0.0201(3) Uani 1.000000 .
C16 C 0.65870(9) 0.62356(12) 0.73332(7) 0.0241(3) Uani 1.000000 .
H16A H 0.7005(9) 0.5839(13) 0.6964(8) 0.0361(4) Uiso 1.000000 R
H16B H 0.6559(8) 0.5699(13) 0.7831(8) 0.0361(4) Uiso 1.000000 R
H16C H 0.6831(9) 0.7084(13) 0.7535(8) 0.0361(4) Uiso 1.000000 R
C17 C 0.54187(10) 0.51126(12) 0.66984(8) 0.0288(3) Uani 1.000000 .
H17A H 0.4808(10) 0.5090(13) 0.6393(8) 0.0432(5) Uiso 1.000000 R
H17B H 0.5411(9) 0.4647(13) 0.7231(8) 0.0432(5) Uiso 1.000000 R
H17C H 0.5805(10) 0.4642(14) 0.6346(9) 0.0432(5) Uiso 1.000000 R
C18 C 0.52141(10) 0.69652(14) 0.74123(8) 0.0339(4) Uani 1.000000 .
H18A H 0.5399(10) 0.7869(15) 0.7539(9) 0.0508(5) Uiso 1.000000 R
H18B H 0.5259(10) 0.6499(15) 0.7975(9) 0.0508(5) Uiso 1.000000 R
H18C H 0.4589(11) 0.6970(15) 0.7174(9) 0.0508(5) Uiso 1.000000 R
C19 C 0.48835(7) 0.77379(11) 0.54628(7) 0.0197(2) Uani 1.000000 .
C20 C 0.42495(9) 0.67873(14) 0.53514(10) 0.0317(3) Uani 1.000000 .
H20A H 0.4457(10) 0.6034(14) 0.5075(9) 0.0475(5) Uiso 1.000000 R
H20B H 0.3750(10) 0.7133(14) 0.4952(9) 0.0475(5) Uiso 1.000000 R
H20C H 0.4049(10) 0.6538(14) 0.5899(9) 0.0475(5) Uiso 1.000000 R
C21 C 0.45811(9) 0.87605(13) 0.59079(9) 0.0279(3) Uani 1.000000 .
H21A H 0.4384(9) 0.8504(13) 0.6451(8) 0.0418(4) Uiso 1.000000 R
H21B H 0.4075(9) 0.9134(13) 0.5540(8) 0.0418(4) Uiso 1.000000 R
H21C H 0.5016(10) 0.9430(14) 0.6013(8) 0.0418(4) Uiso 1.000000 R
C22 C 0.50561(9) 0.81525(13) 0.46609(7) 0.0248(3) Uani 1.000000 .
H22A H 0.5544(9) 0.8797(13) 0.4714(8) 0.0373(4) Uiso 1.000000 R
H22B H 0.4507(9) 0.8545(13) 0.4368(8) 0.0373(4) Uiso 1.000000 R
H22C H 0.5210(9) 0.7432(13) 0.4310(8) 0.0373(4) Uiso 1.000000 R


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
Ga1 S1 2.4512(3) . ?
Ga1 O1 1.9651(7) . ?
Ga1 C1 1.9939(10) . ?
Ga1 C8 1.9996(11) . ?
S1 P1 2.0069(4) . ?
S2 P1 2.3161(4) . ?
S2 O1 1.5294(8) . ?
S2 O2 1.4679(8) . ?
P1 C15 1.8677(11) . ?
P1 C19 1.8667(13) . ?
Si1 C1 1.8808(11) . ?
Si1 C2 1.8789(13) . ?
Si1 C3 1.8776(12) . ?
Si1 C4 1.8777(13) . ?
Si2 C1 1.8829(10) . ?
Si2 C5 1.8779(12) . ?
Si2 C6 1.8779(13) . ?
Si2 C7 1.8819(13) . ?
Si3 C8 1.8945(11) . ?
Si3 C9 1.8691(14) . ?
Si3 C10 1.8730(15) . ?
Si3 C11 1.8833(14) . ?
Si4 C8 1.8879(12) . ?
Si4 C12 1.8851(14) . ?
Si4 C13 1.8734(13) . ?
Si4 C14 1.8753(12) . ?
C1 H1 1.099(12) . ?
C2 H2A 1.075(14) . ?
C2 H2B 1.087(15) . ?
C2 H2C 1.083(15) . ?
C3 H3A 1.111(15) . ?
C3 H3B 1.060(15) . ?
C3 H3C 1.073(14) . ?
C4 H4A 1.089(15) . ?
C4 H4B 1.080(15) . ?
C4 H4C 1.078(13) . ?
C5 H5A 1.070(15) . ?
C5 H5B 1.101(15) . ?
C5 H5C 1.098(16) . ?
C6 H6A 1.076(14) . ?
C6 H6B 1.062(13) . ?
C6 H6C 1.082(13) . ?
C7 H7A 1.087(14) . ?
C7 H7B 1.088(13) . ?
C7 H7C 1.096(15) . ?
C8 H8 1.125(12) . ?
C9 H9A 1.095(17) . ?
C9 H9B 1.085(16) . ?
C9 H9C 1.105(17) . ?
C10 H10A 1.090(16) . ?
C10 H10B 1.074(15) . ?
C10 H10C 1.105(16) . ?
C11 H11A 1.088(17) . ?
C11 H11B 1.087(16) . ?
C11 H11C 1.121(17) . ?
C12 H12A 1.072(15) . ?
C12 H12B 1.120(16) . ?
C12 H12C 1.058(14) . ?
C13 H13A 1.085(14) . ?
C13 H13B 1.094(15) . ?
C13 H13C 1.079(15) . ?
C14 H14A 1.083(14) . ?
C14 H14B 1.090(14) . ?
C14 H14C 1.072(13) . ?
C15 C16 1.5390(19) . ?
C15 C17 1.5373(18) . ?
C15 C18 1.5348(18) . ?
C16 H16A 1.118(15) . ?
C16 H16B 1.070(14) . ?
C16 H16C 1.105(15) . ?
C17 H17A 1.100(16) . ?
C17 H17B 1.072(15) . ?
C17 H17C 1.100(16) . ?
C18 H18A 1.107(17) . ?
C18 H18B 1.110(16) . ?
C18 H18C 1.086(17) . ?
C19 C20 1.5342(19) . ?
C19 C21 1.5397(18) . ?
C19 C22 1.5376(17) . ?
C20 H20A 1.077(16) . ?
C20 H20B 1.097(16) . ?
C20 H20C 1.090(16) . ?
C21 H21A 1.084(15) . ?
C21 H21B 1.090(15) . ?
C21 H21C 1.070(16) . ?
C22 H22A 1.109(16) . ?
C22 H22B 1.099(15) . ?
C22 H22C 1.086(15) . ?

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
O1 Ga1 S1 89.30(2) . . ?
C1 Ga1 S1 106.81(3) . . ?
C1 Ga1 O1 107.85(4) . . ?
C8 Ga1 S1 110.22(3) . . ?
C8 Ga1 O1 108.78(4) . . ?
C8 Ga1 C1 127.26(5) . . ?
P1 S1 Ga1 102.226(14) . . ?
O1 S2 P1 95.64(3) . . ?
O2 S2 P1 103.60(4) . . ?
O2 S2 O1 111.83(5) . . ?
S2 P1 S1 105.622(16) . . ?
C15 P1 S1 108.87(4) . . ?
C15 P1 S2 106.92(4) . . ?
C19 P1 S1 111.70(4) . . ?
C19 P1 S2 107.73(4) . . ?
C19 P1 C15 115.43(6) . . ?
C2 Si1 C1 111.67(6) . . ?
C3 Si1 C1 113.82(5) . . ?
C3 Si1 C2 103.27(6) . . ?
C4 Si1 C1 110.36(6) . . ?
C4 Si1 C2 108.14(6) . . ?
C4 Si1 C3 109.25(6) . . ?
C5 Si2 C1 113.92(5) . . ?
C6 Si2 C1 111.92(5) . . ?
C6 Si2 C5 105.61(6) . . ?
C7 Si2 C1 110.57(5) . . ?
C7 Si2 C5 104.84(6) . . ?
C7 Si2 C6 109.61(6) . . ?
C9 Si3 C8 115.64(6) . . ?
C10 Si3 C8 108.62(6) . . ?
C10 Si3 C9 109.51(7) . . ?
C11 Si3 C8 113.45(6) . . ?
C11 Si3 C9 104.61(7) . . ?
C11 Si3 C10 104.38(8) . . ?
C12 Si4 C8 111.98(6) . . ?
C13 Si4 C8 112.56(6) . . ?
C13 Si4 C12 108.26(7) . . ?
C14 Si4 C8 113.45(5) . . ?
C14 Si4 C12 102.65(6) . . ?
C14 Si4 C13 107.33(6) . . ?
S2 O1 Ga1 128.70(5) . . ?
Si1 C1 Ga1 114.55(5) . . ?
Si2 C1 Ga1 113.98(6) . . ?
Si2 C1 Si1 114.51(5) . . ?
H1 C1 Ga1 102.1(6) . . ?
H1 C1 Si1 104.7(7) . . ?
H1 C1 Si2 105.2(6) . . ?
H2A C2 Si1 114.3(8) . . ?
H2B C2 Si1 110.9(8) . . ?
H2B C2 H2A 107.4(10) . . ?
H2C C2 Si1 110.3(8) . . ?
H2C C2 H2A 105.7(11) . . ?
H2C C2 H2B 108.0(11) . . ?
H3A C3 Si1 109.5(7) . . ?
H3B C3 Si1 110.4(7) . . ?
H3B C3 H3A 110.0(11) . . ?
H3C C3 Si1 114.4(7) . . ?
H3C C3 H3A 105.0(10) . . ?
H3C C3 H3B 107.4(10) . . ?
H4A C4 Si1 112.2(8) . . ?
H4B C4 Si1 110.8(8) . . ?
H4B C4 H4A 107.8(10) . . ?
H4C C4 Si1 112.1(8) . . ?
H4C C4 H4A 106.8(11) . . ?
H4C C4 H4B 106.8(10) . . ?
H5A C5 Si2 111.5(8) . . ?
H5B C5 Si2 107.9(8) . . ?
H5B C5 H5A 107.9(11) . . ?
H5C C5 Si2 113.9(8) . . ?
H5C C5 H5A 106.8(11) . . ?
H5C C5 H5B 108.7(11) . . ?
H6A C6 Si2 111.5(8) . . ?
H6B C6 Si2 112.2(7) . . ?
H6B C6 H6A 107.0(10) . . ?
H6C C6 Si2 114.7(7) . . ?
H6C C6 H6A 104.4(10) . . ?
H6C C6 H6B 106.4(10) . . ?
H7A C7 Si2 113.2(7) . . ?
H7B C7 Si2 110.4(7) . . ?
H7B C7 H7A 109.4(10) . . ?
H7C C7 Si2 111.8(8) . . ?
H7C C7 H7A 106.5(10) . . ?
H7C C7 H7B 105.1(10) . . ?
Si3 C8 Ga1 115.83(6) . . ?
Si4 C8 Ga1 115.31(6) . . ?
Si4 C8 Si3 115.79(6) . . ?
H8 C8 Ga1 100.6(7) . . ?
H8 C8 Si3 102.3(6) . . ?
H8 C8 Si4 103.8(7) . . ?
H9A C9 Si3 112.8(8) . . ?
H9B C9 Si3 109.5(8) . . ?
H9B C9 H9A 108.2(12) . . ?
H9C C9 Si3 112.1(8) . . ?
H9C C9 H9A 108.5(12) . . ?
H9C C9 H9B 105.3(11) . . ?
H10A C10 Si3 112.8(8) . . ?
H10B C10 Si3 110.3(8) . . ?
H10B C10 H10A 108.1(12) . . ?
H10C C10 Si3 114.6(8) . . ?
H10C C10 H10A 104.2(11) . . ?
H10C C10 H10B 106.3(11) . . ?
H11A C11 Si3 111.3(9) . . ?
H11B C11 Si3 108.2(9) . . ?
H11B C11 H11A 107.0(12) . . ?
H11C C11 Si3 113.9(9) . . ?
H11C C11 H11A 108.1(12) . . ?
H11C C11 H11B 108.0(12) . . ?
H12A C12 Si4 111.3(8) . . ?
H12B C12 Si4 109.4(8) . . ?
H12B C12 H12A 103.8(11) . . ?
H12C C12 Si4 113.7(8) . . ?
H12C C12 H12A 107.8(12) . . ?
H12C C12 H12B 110.4(11) . . ?
H13A C13 Si4 112.4(8) . . ?
H13B C13 Si4 111.0(8) . . ?
H13B C13 H13A 106.9(11) . . ?
H13C C13 Si4 110.5(8) . . ?
H13C C13 H13A 108.2(10) . . ?
H13C C13 H13B 107.7(11) . . ?
H14A C14 Si4 114.5(7) . . ?
H14B C14 Si4 107.9(7) . . ?
H14B C14 H14A 107.9(11) . . ?
H14C C14 Si4 113.5(7) . . ?
H14C C14 H14A 107.2(10) . . ?
H14C C14 H14B 105.3(10) . . ?
C16 C15 P1 105.85(8) . . ?
C17 C15 P1 110.93(8) . . ?
C17 C15 C16 108.79(11) . . ?
C18 C15 P1 111.57(9) . . ?
C18 C15 C16 108.96(11) . . ?
C18 C15 C17 110.58(12) . . ?
H16A C16 C15 111.8(7) . . ?
H16B C16 C15 107.6(8) . . ?
H16B C16 H16A 108.9(11) . . ?
H16C C16 C15 112.1(8) . . ?
H16C C16 H16A 107.9(11) . . ?
H16C C16 H16B 108.5(10) . . ?
H17A C17 C15 114.3(8) . . ?
H17B C17 C15 108.4(8) . . ?
H17B C17 H17A 106.5(11) . . ?
H17C C17 C15 111.1(8) . . ?
H17C C17 H17A 108.3(11) . . ?
H17C C17 H17B 107.9(11) . . ?
H18A C18 C15 113.3(9) . . ?
H18B C18 C15 107.9(9) . . ?
H18B C18 H18A 107.5(12) . . ?
H18C C18 C15 113.3(9) . . ?
H18C C18 H18A 107.9(13) . . ?
H18C C18 H18B 106.6(12) . . ?
C20 C19 P1 110.72(9) . . ?
C21 C19 P1 110.55(9) . . ?
C21 C19 C20 109.83(11) . . ?
C22 C19 P1 107.30(9) . . ?
C22 C19 C20 109.05(11) . . ?
C22 C19 C21 109.34(11) . . ?
H20A C20 C19 111.8(9) . . ?
H20B C20 C19 106.7(9) . . ?
H20B C20 H20A 106.6(12) . . ?
H20C C20 C19 112.1(8) . . ?
H20C C20 H20A 109.4(12) . . ?
H20C C20 H20B 110.0(12) . . ?
H21A C21 C19 112.9(8) . . ?
H21B C21 C19 107.6(8) . . ?
H21B C21 H21A 107.8(11) . . ?
H21C C21 C19 112.0(8) . . ?
H21C C21 H21A 109.7(11) . . ?
H21C C21 H21B 106.5(11) . . ?
H22A C22 C19 111.5(7) . . ?
H22B C22 C19 107.1(8) . . ?
H22B C22 H22A 109.7(11) . . ?
H22C C22 C19 111.0(8) . . ?
H22C C22 H22A 109.2(11) . . ?
H22C C22 H22B 108.2(11) . . ?

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
Ga1 O1 S2 P1 50.90(6) . . . . ?
Ga1 O1 S2 O2 -56.21(7) . . . . ?


_olex2_date_sample_data_collection 2024-06-25
_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 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.795
_vrf_PLAT230_GaSPxSO2            
;
PROBLEM: Hirshfeld Test Diff for    S2       --P1       .        9.5 s.u.  
RESPONSE: Might be due to the different coordination sphere of 
the respective atoms.
;
_vrf_PLAT910_GaSPxSO2            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: Can be expected if a beamstop is used.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlSPxSO2
_database_code_depnum_ccdc_archive 'CCDC 2503488'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;

# was buth59

_audit_creation_date             2025-02-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.12.18 svn.re4d4a415 for OlexSys, GUI svn.r7107)
;
loop_
_audit_author_email
''
?
_chemical_formula_moiety         'C22 H56 Al O2 P S2 Si4'
_chemical_formula_sum            'C22 H56 Al O2 P S2 Si4'
_chemical_formula_weight         587.118
_chemical_oxdiff_formula         'C22 H56 Al O2 P S2 Si4'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.21258 0.24606 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.01788 0.00908 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.25463 0.33074 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.00365(7)
_cell_length_b                   11.56562(3)
_cell_length_c                   17.31949(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.8697(3)
_cell_angle_gamma                90
_cell_volume                     3373.94(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    99216
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.8810
_cell_measurement_theta_min      2.5550
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
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    1.156
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1291.109
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0610
0 0 -1 0.0569
-5 -1 2 0.1148
5 1 -2 0.1148
3 5 -1 0.0869
-3 -5 1 0.0869
-5 4 3 0.1482
5 -4 -3 0.1482
-5 -3 4 0.0832

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
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
-0.0008 0.0006 1.0012 -0.0856 0.0115 -0.0251
0.0008 -0.0006 -1.0012 0.0856 -0.0115 0.0251
-5.0067 -1.0028 2.0050 0.0134 -0.0392 -0.4854
5.0067 1.0028 -2.0050 -0.0134 0.0392 0.4854
3.0027 5.0072 -1.0115 0.0181 0.5994 0.4026
-3.0027 -5.0072 1.0115 -0.0181 -0.5994 -0.4026
-5.0089 4.0039 2.9962 -0.0229 0.6241 -0.3781
5.0089 -4.0039 -2.9962 0.0229 -0.6241 0.3781
-5.0077 -3.0041 4.0114 -0.1774 -0.2768 -0.5884

_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9956
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            124076
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9956
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.08
_diffrn_reflns_theta_min         3.92
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -19.00   1.00    1.00    --  -41.83 -38.00 120.00   95
  2  ω    -64.00  31.00   1.00    1.00    --  -41.83  38.00  60.00   95
  3  ω    -64.00  31.00   1.00    1.00    --  -41.83  38.00-120.00   95
  4  ω   -120.00  -5.00   1.00    1.00    --  -41.83 -19.00-120.00  115
  5  ω   -112.00 -15.00   1.00    1.00    --  -41.83 -57.00  30.00   97
  6  ω    -64.00  31.00   1.00    1.00    --  -41.83  38.00 -60.00   95
  7  ω   -112.00 -15.00   1.00    1.00    --  -41.83 -57.00 -30.00   97
  8  ω   -112.00 -15.00   1.00    1.00    --  -41.83 -57.00-150.00   97
  9  ω      9.00  42.00   1.00    1.00    --   41.83  81.00-115.62   33
 10  ω     10.00  42.00   1.00    1.00    --   41.83  80.00   3.28   32
 11  ω      8.00  83.00   1.00    1.00    --   41.83-103.00 121.00   75
 12  ω     10.00  42.00   1.00    1.00    --   41.83  80.00  84.04   32
 13  ω     10.00  42.00   1.00    1.00    --   41.83  79.00 179.38   32
 14  ω     27.00  95.00   1.00    1.00    --   41.83-125.00 -30.00   68
 15  ω      9.00  42.00   1.00    1.00    --   41.83  81.00 -53.75   33
 16  ω     10.00  42.00   1.00    1.00    --   41.83  79.00 153.85   32
 17  ω     83.00 178.00   1.00    4.50    --  111.00  61.00   0.00   95
 18  ω     87.00 178.00   1.00    4.50    --  111.00  45.00-150.00   91
 19  ω     87.00 178.00   1.00    4.50    --  111.00  45.00 150.00   91
 20  ω     83.00 178.00   1.00    4.50    --  111.00  61.00  30.00   95
 21  ω     87.00 178.00   1.00    4.50    --  111.00  45.00  90.00   91
 22  ω     83.00 178.00   1.00    4.50    --  111.00  61.00 -60.00   95
 23  ω     83.00 178.00   1.00    4.50    --  111.00  61.00 -90.00   95
 24  ω     83.00 178.00   1.00    4.50    --  111.00  61.00 -60.00   95
 25  ω     87.00 178.00   1.00    4.50    --  111.00  45.00 120.00   91
 26  ω     41.00 112.00   1.00    4.50    --  111.00-125.00   0.00   71
 27  ω     40.00 135.00   1.00    4.50    --  111.00 -45.00   0.00   95
 28  ω     83.00 178.00   1.00    4.50    --  111.00  61.00-180.00   95
 29  ω     83.00 178.00   1.00    4.50    --  111.00  61.00-180.00   95
 30  ω     41.00 112.00   1.00    4.50    --  111.00-125.00  30.00   71
 31  ω     38.00 134.00   1.00    4.50    --  111.00 -38.00-167.98   96
 32  ω     83.00 178.00   1.00    4.50    --  111.00  61.00-120.00   95
 33  ω     83.00 178.00   1.00    4.50    --  111.00  61.00-120.00   95
 34  ω     83.00 178.00   1.00    4.50    --  111.00  61.00 -90.00   95
 35  ω     83.00 178.00   1.00    4.50    --  111.00  61.00-150.00   95
 36  ω     37.00 142.00   1.00    4.50    --  111.00 -77.00  90.00  105
 37  ω     83.00 178.00   1.00    4.50    --  111.00  61.00 -30.00   95
 38  ω     39.00 141.00   1.00    4.50    --  111.00 -70.00  14.32  102
 39  ω     83.00 178.00   1.00    4.50    --  111.00  61.00  90.00   95
 40  ω     83.00 178.00   1.00    4.50    --  111.00  61.00  90.00   95
 41  ω     37.00 142.00   1.00    4.50    --  111.00 -77.00  90.00  105
 42  ω     87.00 178.00   1.00    4.50    --  111.00  45.00 -60.00   91
 43  ω     87.00 178.00   1.00    4.50    --  111.00  45.00 -30.00   91
 44  ω     87.00 178.00   1.00    4.50    --  111.00  45.00  60.00   91
 45  ω     87.00 178.00   1.00    4.50    --  111.00  45.00-120.00   91
 46  ω     87.00 178.00   1.00    4.50    --  111.00  45.00 -90.00   91
 47  ω     83.00 178.00   1.00    4.50    --  111.00  61.00 -30.00   95
 48  ω     87.00 178.00   1.00    4.50    --  111.00  45.00  90.00   91
 49  ω     87.00 178.00   1.00    4.50    --  111.00  45.00   0.00   91
 50  ω     87.00 178.00   1.00    4.50    --  111.00  45.00  30.00   91
 51  ω     83.00 178.00   1.00    4.50    --  111.00  61.00 150.00   95
 52  ω     87.00 178.00   1.00    4.50    --  111.00  45.00-180.00   91
 53  ω     87.00 178.00   1.00    4.50    --  111.00  45.00-180.00   91
 54  ω     87.00 178.00   1.00    4.50    --  111.00  45.00-150.00   91
 55  ω     40.00 135.00   1.00    4.50    --  111.00 -45.00  90.00   95
 56  ω     83.00 178.00   1.00    4.50    --  111.00  61.00 150.00   95
 57  ω     40.00 135.00   1.00    4.50    --  111.00 -45.00   0.00   95
 58  ω     41.00 112.00   1.00    4.50    --  111.00-125.00 120.00   71
 59  ω     37.00 142.00   1.00    4.50    --  111.00 -77.00-180.00  105
 60  ω     96.00 142.00   1.00    4.50    --  111.00 -77.00-180.00   46
 61  ω     67.00 112.00   1.00    4.50    --  111.00-125.00 -90.00   45
 62  ω     42.00 106.00   1.00    4.50    --  111.00 -94.00  30.00   64
 63  ω    128.00 156.00   1.00    4.50    --  111.00  61.00  60.00   28
 64  ω     86.00 112.00   1.00    4.50    --  111.00-125.00 -30.00   26
 65  ω     42.00  83.00   1.00    4.50    --  111.00-125.00 -30.00   41
 66  ω     82.00 107.00   1.00    4.50    --  111.00 -94.00 120.00   25
 67  ω    106.00 171.00   1.00    4.50    --  111.00 125.00  90.00   65
 68  ω     39.00  66.00   1.00    4.50    --  111.00 -94.00 120.00   27
 69  ω     83.00 134.00   1.00    4.50    --  111.00  61.00 120.00   51
 70  ω     50.00  79.00   1.00    4.50    --  111.00 -45.00  90.00   29
 71  ω     83.00 109.00   1.00    4.50    --  111.00  61.00  60.00   26
 72  ω     42.00 111.00   1.00    4.50    --  111.00-125.00 -60.00   69
 73  ω     34.00  71.00   1.00    4.50    --  111.00 -94.00-180.00   37
 74  ω     79.00 106.00   1.00    4.50    --  111.00 -94.00-180.00   27
 75  ω     67.00 107.00   1.00    4.50    --  111.00 -94.00 150.00   40
 76  ω     49.00  88.00   1.00    4.50    --  111.00 -70.00  14.32   39
 77  ω     39.00  66.00   1.00    4.50    --  111.00 -38.00-167.98   27
;
_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      -0.0388537000
_diffrn_orient_matrix_UB_12      0.0096440000
_diffrn_orient_matrix_UB_13      -0.0855002000
_diffrn_orient_matrix_UB_21      -0.0136827000
_diffrn_orient_matrix_UB_22      0.1302091000
_diffrn_orient_matrix_UB_23      0.0114195000
_diffrn_orient_matrix_UB_31      0.0816412000
_diffrn_orient_matrix_UB_32      0.0264013000
_diffrn_orient_matrix_UB_33      -0.0250008000
_diffrn_oxdiff_digest_hkl        
;
4362e66f0409659916be749129d698132f9219
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -21
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -13
_reflns_number_gt                7001
_reflns_number_total             7025
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_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  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.1957
_refine_diff_density_min         -0.1497
_refine_diff_density_rms         0.0346
_refine_ls_d_res_high            0.7942
_refine_ls_d_res_low             11.2724
_refine_ls_goodness_of_fit_ref   1.0071
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0161
_refine_ls_restrained_S_all      1.0071
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+1.5931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0360
_refine_ls_wR_factor_ref         0.0361
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2025-02-07_09-41-00
Hydrogen atoms were refined isotropically.
;
_olex2_refinement_description    
;
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2025-02-07_09-41-00
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
S1 S 0.358441(12) 0.378550(18) 0.471162(12) 0.01414(4) Uani 1.000000 .
S2 S 0.335287(13) 0.128345(18) 0.364107(12) 0.01552(5) Uani 1.000000 .
P1 P 0.417319(13) 0.283638(19) 0.400726(13) 0.01388(5) Uani 1.000000 .
Si1 Si 0.178966(14) 0.03927(2) 0.546478(14) 0.01354(5) Uani 1.000000 .
Si2 Si 0.248819(14) 0.24364(2) 0.654468(13) 0.01300(5) Uani 1.000000 .
Si3 Si 0.076642(14) 0.33762(2) 0.340682(14) 0.01644(5) Uani 1.000000 .
Si4 Si 0.161679(14) 0.53583(2) 0.448753(14) 0.01435(5) Uani 1.000000 .
Al1 Al 0.235317(14) 0.27280(2) 0.464407(14) 0.01060(5) Uani 1.000000 .
O1 O 0.25902(4) 0.18998(5) 0.38061(3) 0.01442(12) Uani 1.000000 .
O2 O 0.35995(4) 0.04004(6) 0.42297(4) 0.02236(14) Uani 1.000000 .
C1 C 0.24408(5) 0.17089(7) 0.55715(5) 0.01184(16) Uani 1.000000 .
H1 H 0.3048(7) 0.1371(11) 0.5565(7) 0.025(3) Uiso 1.000000 .
C2 C 0.16536(6) -0.02405(9) 0.44550(6) 0.0237(2) Uani 1.000000 .
H2a H 0.2222(9) -0.0592(13) 0.4319(8) 0.046(4) Uiso 1.000000 .
H2b H 0.1207(9) -0.0916(13) 0.4421(8) 0.051(4) Uiso 1.000000 .
H2c H 0.1456(8) 0.0362(13) 0.4014(8) 0.046(4) Uiso 1.000000 .
C3 C 0.22246(7) -0.08465(8) 0.60831(6) 0.0244(2) Uani 1.000000 .
H3a H 0.2776(10) -0.1144(15) 0.5902(9) 0.066(5) Uiso 1.000000 .
H3b H 0.2338(10) -0.0642(15) 0.6691(10) 0.066(5) Uiso 1.000000 .
H3c H 0.1828(8) -0.1567(13) 0.6002(8) 0.047(4) Uiso 1.000000 .
C4 C 0.07881(6) 0.07268(9) 0.57492(6) 0.0219(2) Uani 1.000000 .
H4a H 0.0834(8) 0.0921(12) 0.6367(8) 0.043(4) Uiso 1.000000 .
H4b H 0.0507(8) 0.1488(13) 0.5448(8) 0.045(4) Uiso 1.000000 .
H4c H 0.0398(8) 0.0014(13) 0.5622(8) 0.046(4) Uiso 1.000000 .
C5 C 0.25691(7) 0.14181(9) 0.73971(6) 0.0265(2) Uani 1.000000 .
H5a H 0.2037(9) 0.0854(14) 0.7383(9) 0.052(4) Uiso 1.000000 .
H5b H 0.3085(9) 0.0855(13) 0.7419(8) 0.047(4) Uiso 1.000000 .
H5c H 0.2644(9) 0.1918(14) 0.7927(9) 0.054(4) Uiso 1.000000 .
C6 C 0.15822(6) 0.33353(8) 0.66197(6) 0.01913(18) Uani 1.000000 .
H6a H 0.1403(9) 0.3860(14) 0.6123(9) 0.062(5) Uiso 1.000000 .
H6b H 0.1079(9) 0.2810(14) 0.6659(9) 0.057(4) Uiso 1.000000 .
H6c H 0.1671(9) 0.3880(13) 0.7124(9) 0.051(4) Uiso 1.000000 .
C7 C 0.33989(6) 0.33693(9) 0.67426(5) 0.02024(19) Uani 1.000000 .
H7a H 0.3927(9) 0.2846(13) 0.6693(8) 0.049(4) Uiso 1.000000 .
H7b H 0.3397(9) 0.4099(13) 0.6340(9) 0.050(4) Uiso 1.000000 .
H7c H 0.3441(8) 0.3712(12) 0.7321(8) 0.045(4) Uiso 1.000000 .
C8 C 0.14299(5) 0.37651(7) 0.43362(5) 0.01352(16) Uani 1.000000 .
H8 H 0.1052(7) 0.3556(11) 0.4791(7) 0.029(3) Uiso 1.000000 .
C9 C 0.01513(7) 0.20867(10) 0.35938(7) 0.0300(2) Uani 1.000000 .
H9a H 0.0529(10) 0.1318(15) 0.3782(9) 0.063(5) Uiso 1.000000 .
H9b H -0.0195(10) 0.2286(15) 0.4038(10) 0.068(5) Uiso 1.000000 .
H9c H -0.0230(9) 0.1861(14) 0.3076(9) 0.062(5) Uiso 1.000000 .
C10 C 0.00171(8) 0.45102(11) 0.30384(8) 0.0379(3) Uani 1.000000 .
H10a H -0.0409(11) 0.4714(17) 0.3462(11) 0.082(6) Uiso 1.000000 .
H10b H 0.0285(9) 0.5282(15) 0.2884(9) 0.061(5) Uiso 1.000000 .
H10c H -0.0319(10) 0.4169(15) 0.2507(9) 0.063(5) Uiso 1.000000 .
C11 C 0.12941(7) 0.30682(12) 0.25486(6) 0.0323(3) Uani 1.000000 .
H11a H 0.1668(10) 0.3791(16) 0.2399(10) 0.070(5) Uiso 1.000000 .
H11b H 0.1668(10) 0.2334(15) 0.2627(9) 0.062(5) Uiso 1.000000 .
H11c H 0.0841(9) 0.2899(14) 0.2044(9) 0.056(4) Uiso 1.000000 .
C12 C 0.22651(6) 0.57136(8) 0.54233(6) 0.01951(19) Uani 1.000000 .
H12a H 0.1981(9) 0.5499(13) 0.5929(9) 0.053(4) Uiso 1.000000 .
H12b H 0.2835(9) 0.5302(13) 0.5486(8) 0.052(4) Uiso 1.000000 .
H12c H 0.2375(8) 0.6644(13) 0.5438(8) 0.045(4) Uiso 1.000000 .
C13 C 0.06874(6) 0.62033(9) 0.45795(7) 0.0282(2) Uani 1.000000 .
H13a H 0.0286(10) 0.6264(15) 0.4048(10) 0.068(5) Uiso 1.000000 .
H13b H 0.0376(10) 0.5855(15) 0.5027(10) 0.068(5) Uiso 1.000000 .
H13c H 0.0839(9) 0.7078(14) 0.4757(8) 0.051(4) Uiso 1.000000 .
C14 C 0.20998(7) 0.60189(9) 0.36828(6) 0.0241(2) Uani 1.000000 .
H14a H 0.2714(9) 0.5739(14) 0.3705(9) 0.056(4) Uiso 1.000000 .
H14b H 0.1784(9) 0.5836(14) 0.3125(9) 0.060(4) Uiso 1.000000 .
H14c H 0.2133(9) 0.6952(13) 0.3769(8) 0.050(4) Uiso 1.000000 .
C15 C 0.42562(6) 0.36751(8) 0.31017(6) 0.0216(2) Uani 1.000000 .
C16 C 0.34079(7) 0.37701(9) 0.26680(6) 0.0253(2) Uani 1.000000 .
H16a H 0.3178(8) 0.2934(13) 0.2449(8) 0.044(4) Uiso 1.000000 .
H16b H 0.2996(8) 0.4155(11) 0.3034(7) 0.035(3) Uiso 1.000000 .
H16c H 0.3422(9) 0.4324(14) 0.2172(9) 0.056(4) Uiso 1.000000 .
C17 C 0.45744(7) 0.48972(9) 0.33020(7) 0.0298(2) Uani 1.000000 .
H17a H 0.4195(8) 0.5366(12) 0.3672(8) 0.040(4) Uiso 1.000000 .
H17b H 0.5160(9) 0.4887(14) 0.3611(9) 0.060(4) Uiso 1.000000 .
H17c H 0.4579(9) 0.5357(14) 0.2768(9) 0.058(4) Uiso 1.000000 .
C18 C 0.47805(8) 0.30467(11) 0.25811(7) 0.0350(3) Uani 1.000000 .
H18a H 0.5388(9) 0.3078(13) 0.2828(8) 0.052(4) Uiso 1.000000 .
H18b H 0.4595(9) 0.2143(14) 0.2458(8) 0.051(4) Uiso 1.000000 .
H18c H 0.4722(9) 0.3492(14) 0.2028(9) 0.058(4) Uiso 1.000000 .
C19 C 0.51219(5) 0.22609(8) 0.45342(6) 0.02101(19) Uani 1.000000 .
C20 C 0.57504(6) 0.32147(10) 0.46546(8) 0.0328(3) Uani 1.000000 .
H20a H 0.5938(9) 0.3492(13) 0.4121(9) 0.053(4) Uiso 1.000000 .
H20b H 0.5527(9) 0.3970(14) 0.4925(9) 0.052(4) Uiso 1.000000 .
H20c H 0.6273(9) 0.2885(14) 0.5044(9) 0.059(4) Uiso 1.000000 .
C21 C 0.54253(6) 0.12460(10) 0.40811(7) 0.0286(2) Uani 1.000000 .
H21a H 0.4996(8) 0.0567(13) 0.3959(8) 0.045(4) Uiso 1.000000 .
H21b H 0.5605(9) 0.1502(13) 0.3539(9) 0.054(4) Uiso 1.000000 .
H21c H 0.5932(9) 0.0871(13) 0.4429(9) 0.055(4) Uiso 1.000000 .
C22 C 0.49495(6) 0.18350(10) 0.53352(6) 0.0259(2) Uani 1.000000 .
H22a H 0.4791(8) 0.2564(12) 0.5694(8) 0.040(4) Uiso 1.000000 .
H22b H 0.4480(8) 0.1195(12) 0.5275(8) 0.041(3) Uiso 1.000000 .
H22c H 0.5486(9) 0.1423(13) 0.5629(8) 0.049(4) Uiso 1.000000 .


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 2.0075(3) . ?
S1 Al1 2.4136(3) . ?
S2 P1 2.3090(3) . ?
S2 O1 1.5404(6) . ?
S2 O2 1.4632(7) . ?
P1 C15 1.8658(9) . ?
P1 C19 1.8642(10) . ?
Si1 C1 1.8765(9) . ?
Si1 C2 1.8809(10) . ?
Si1 C3 1.8791(10) . ?
Si1 C4 1.8766(10) . ?
Si2 C1 1.8757(9) . ?
Si2 C5 1.8789(10) . ?
Si2 C6 1.8777(10) . ?
Si2 C7 1.8800(10) . ?
Si3 C8 1.8891(9) . ?
Si3 C9 1.8751(11) . ?
Si3 C10 1.8783(11) . ?
Si3 C11 1.8726(11) . ?
Si4 C8 1.8821(9) . ?
Si4 C12 1.8766(10) . ?
Si4 C13 1.8833(11) . ?
Si4 C14 1.8746(10) . ?
Al1 O1 1.8294(6) . ?
Al1 C1 1.9814(9) . ?
Al1 C8 1.9895(9) . ?
C1 H1 1.106(12) . ?
C2 H2a 1.103(15) . ?
C2 H2b 1.084(15) . ?
C2 H2c 1.054(14) . ?
C3 H3a 1.084(17) . ?
C3 H3b 1.070(17) . ?
C3 H3c 1.069(15) . ?
C4 H4a 1.085(14) . ?
C4 H4b 1.099(15) . ?
C4 H4c 1.062(15) . ?
C5 H5a 1.113(16) . ?
C5 H5b 1.089(15) . ?
C5 H5c 1.078(15) . ?
C6 H6a 1.064(16) . ?
C6 H6b 1.058(16) . ?
C6 H6c 1.071(15) . ?
C7 H7a 1.097(15) . ?
C7 H7b 1.094(15) . ?
C7 H7c 1.071(14) . ?
C8 H8 1.109(12) . ?
C9 H9a 1.119(17) . ?
C9 H9b 1.056(17) . ?
C9 H9c 1.065(16) . ?
C10 H10a 1.12(2) . ?
C10 H10b 1.053(17) . ?
C10 H10c 1.088(16) . ?
C11 H11a 1.102(18) . ?
C11 H11b 1.058(17) . ?
C11 H11c 1.100(15) . ?
C12 H12a 1.086(15) . ?
C12 H12b 1.072(15) . ?
C12 H12c 1.092(15) . ?
C13 H13a 1.071(17) . ?
C13 H13b 1.075(17) . ?
C13 H13c 1.078(15) . ?
C14 H14a 1.088(16) . ?
C14 H14b 1.062(16) . ?
C14 H14c 1.090(15) . ?
C15 C16 1.5363(15) . ?
C15 C17 1.5361(14) . ?
C15 C18 1.5349(14) . ?
C16 H16a 1.091(14) . ?
C16 H16b 1.101(13) . ?
C16 H16c 1.075(15) . ?
C17 H17a 1.111(14) . ?
C17 H17b 1.065(16) . ?
C17 H17c 1.067(16) . ?
C18 H18a 1.062(15) . ?
C18 H18b 1.105(16) . ?
C18 H18c 1.080(16) . ?
C19 C20 1.5301(14) . ?
C19 C21 1.5397(14) . ?
C19 C22 1.5377(14) . ?
C20 H20a 1.069(15) . ?
C20 H20b 1.084(15) . ?
C20 H20c 1.107(16) . ?
C21 H21a 1.073(14) . ?
C21 H21b 1.069(15) . ?
C21 H21c 1.073(15) . ?
C22 H22a 1.102(14) . ?
C22 H22b 1.084(14) . ?
C22 H22c 1.091(14) . ?

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
Al1 S1 P1 101.238(12) . . ?
O1 S2 P1 94.66(2) . . ?
O2 S2 P1 104.29(3) . . ?
O2 S2 O1 111.22(4) . . ?
S2 P1 S1 105.040(12) . . ?
C15 P1 S1 109.14(3) . . ?
C15 P1 S2 106.61(3) . . ?
C19 P1 S1 111.58(3) . . ?
C19 P1 S2 107.85(3) . . ?
C19 P1 C15 115.92(4) . . ?
C2 Si1 C1 113.78(4) . . ?
C3 Si1 C1 112.44(4) . . ?
C3 Si1 C2 102.81(5) . . ?
C4 Si1 C1 110.58(4) . . ?
C4 Si1 C2 108.89(5) . . ?
C4 Si1 C3 107.93(5) . . ?
C5 Si2 C1 114.49(4) . . ?
C6 Si2 C1 112.08(4) . . ?
C6 Si2 C5 105.38(5) . . ?
C7 Si2 C1 110.75(4) . . ?
C7 Si2 C5 104.27(5) . . ?
C7 Si2 C6 109.44(4) . . ?
C9 Si3 C8 108.93(4) . . ?
C10 Si3 C8 114.92(5) . . ?
C10 Si3 C9 104.22(6) . . ?
C11 Si3 C8 115.24(4) . . ?
C11 Si3 C9 108.97(6) . . ?
C11 Si3 C10 103.86(6) . . ?
C12 Si4 C8 113.74(4) . . ?
C13 Si4 C8 113.09(4) . . ?
C13 Si4 C12 102.35(5) . . ?
C14 Si4 C8 112.23(4) . . ?
C14 Si4 C12 106.71(5) . . ?
C14 Si4 C13 108.03(5) . . ?
O1 Al1 S1 91.14(2) . . ?
C1 Al1 S1 107.08(3) . . ?
C1 Al1 O1 109.35(3) . . ?
C8 Al1 S1 110.78(3) . . ?
C8 Al1 O1 110.76(3) . . ?
C8 Al1 C1 123.02(4) . . ?
Al1 O1 S2 132.22(4) . . ?
Si2 C1 Si1 113.86(4) . . ?
Al1 C1 Si1 115.14(4) . . ?
Al1 C1 Si2 116.80(4) . . ?
H1 C1 Si1 104.6(6) . . ?
H1 C1 Si2 104.0(6) . . ?
H1 C1 Al1 99.7(6) . . ?
H2a C2 Si1 110.0(7) . . ?
H2b C2 Si1 109.1(8) . . ?
H2b C2 H2a 110.4(11) . . ?
H2c C2 Si1 113.8(8) . . ?
H2c C2 H2a 106.9(10) . . ?
H2c C2 H2b 106.5(10) . . ?
H3a C3 Si1 111.5(9) . . ?
H3b C3 Si1 113.3(9) . . ?
H3b C3 H3a 108.0(12) . . ?
H3c C3 Si1 109.1(8) . . ?
H3c C3 H3a 105.6(11) . . ?
H3c C3 H3b 109.1(11) . . ?
H4a C4 Si1 110.9(7) . . ?
H4b C4 Si1 113.0(7) . . ?
H4b C4 H4a 105.7(10) . . ?
H4c C4 Si1 110.4(8) . . ?
H4c C4 H4a 108.9(10) . . ?
H4c C4 H4b 107.8(10) . . ?
H5a C5 Si2 112.2(8) . . ?
H5b C5 Si2 111.9(8) . . ?
H5b C5 H5a 107.4(11) . . ?
H5c C5 Si2 108.7(8) . . ?
H5c C5 H5a 109.6(11) . . ?
H5c C5 H5b 106.9(11) . . ?
H6a C6 Si2 114.0(9) . . ?
H6b C6 Si2 111.3(8) . . ?
H6b C6 H6a 103.6(11) . . ?
H6c C6 Si2 110.9(8) . . ?
H6c C6 H6a 108.5(12) . . ?
H6c C6 H6b 108.1(11) . . ?
H7a C7 Si2 109.4(8) . . ?
H7b C7 Si2 113.3(8) . . ?
H7b C7 H7a 107.9(11) . . ?
H7c C7 Si2 109.3(7) . . ?
H7c C7 H7a 109.1(10) . . ?
H7c C7 H7b 107.7(11) . . ?
Si4 C8 Si3 114.93(4) . . ?
Al1 C8 Si3 116.24(4) . . ?
Al1 C8 Si4 116.16(4) . . ?
H8 C8 Si3 102.6(6) . . ?
H8 C8 Si4 102.5(7) . . ?
H8 C8 Al1 101.0(6) . . ?
H9a C9 Si3 111.8(9) . . ?
H9b C9 Si3 109.4(9) . . ?
H9b C9 H9a 108.4(12) . . ?
H9c C9 Si3 109.8(9) . . ?
H9c C9 H9a 108.1(12) . . ?
H9c C9 H9b 109.3(12) . . ?
H10a C10 Si3 113.1(10) . . ?
H10b C10 Si3 112.4(9) . . ?
H10b C10 H10a 109.1(13) . . ?
H10c C10 Si3 106.7(9) . . ?
H10c C10 H10a 108.5(13) . . ?
H10c C10 H10b 106.8(12) . . ?
H11a C11 Si3 113.3(9) . . ?
H11b C11 Si3 113.3(9) . . ?
H11b C11 H11a 106.5(12) . . ?
H11c C11 Si3 107.7(8) . . ?
H11c C11 H11a 108.2(12) . . ?
H11c C11 H11b 107.6(12) . . ?
H12a C12 Si4 111.9(8) . . ?
H12b C12 Si4 114.0(8) . . ?
H12b C12 H12a 108.2(11) . . ?
H12c C12 Si4 108.3(7) . . ?
H12c C12 H12a 107.5(11) . . ?
H12c C12 H12b 106.6(11) . . ?
H13a C13 Si4 113.9(9) . . ?
H13b C13 Si4 111.6(9) . . ?
H13b C13 H13a 109.0(12) . . ?
H13c C13 Si4 109.9(8) . . ?
H13c C13 H13a 106.5(12) . . ?
H13c C13 H13b 105.5(12) . . ?
H14a C14 Si4 111.6(8) . . ?
H14b C14 Si4 112.1(9) . . ?
H14b C14 H14a 109.7(11) . . ?
H14c C14 Si4 108.7(8) . . ?
H14c C14 H14a 105.0(11) . . ?
H14c C14 H14b 109.4(11) . . ?
C16 C15 P1 105.91(6) . . ?
C17 C15 P1 110.70(7) . . ?
C17 C15 C16 108.83(9) . . ?
C18 C15 P1 111.38(7) . . ?
C18 C15 C16 109.18(9) . . ?
C18 C15 C17 110.69(9) . . ?
H16a C16 C15 112.0(7) . . ?
H16b C16 C15 112.1(7) . . ?
H16b C16 H16a 109.5(10) . . ?
H16c C16 C15 108.1(8) . . ?
H16c C16 H16a 107.2(10) . . ?
H16c C16 H16b 107.8(10) . . ?
H17a C17 C15 111.4(7) . . ?
H17b C17 C15 112.3(9) . . ?
H17b C17 H17a 107.0(11) . . ?
H17c C17 C15 107.9(8) . . ?
H17c C17 H17a 109.3(11) . . ?
H17c C17 H17b 108.9(11) . . ?
H18a C18 C15 111.0(8) . . ?
H18b C18 C15 112.8(8) . . ?
H18b C18 H18a 110.2(11) . . ?
H18c C18 C15 107.7(8) . . ?
H18c C18 H18a 107.9(11) . . ?
H18c C18 H18b 107.0(11) . . ?
C20 C19 P1 110.53(7) . . ?
C21 C19 P1 110.52(7) . . ?
C21 C19 C20 110.04(9) . . ?
C22 C19 P1 107.27(6) . . ?
C22 C19 C20 108.90(9) . . ?
C22 C19 C21 109.52(9) . . ?
H20a C20 C19 112.6(8) . . ?
H20b C20 C19 111.1(8) . . ?
H20b C20 H20a 107.2(11) . . ?
H20c C20 C19 108.8(8) . . ?
H20c C20 H20a 108.7(11) . . ?
H20c C20 H20b 108.3(11) . . ?
H21a C21 C19 113.1(7) . . ?
H21b C21 C19 113.2(8) . . ?
H21b C21 H21a 107.3(11) . . ?
H21c C21 C19 108.7(8) . . ?
H21c C21 H21a 106.6(11) . . ?
H21c C21 H21b 107.5(11) . . ?
H22a C22 C19 110.8(7) . . ?
H22b C22 C19 111.2(7) . . ?
H22b C22 H22a 110.0(10) . . ?
H22c C22 C19 108.0(8) . . ?
H22c C22 H22a 109.0(10) . . ?
H22c C22 H22b 107.7(10) . . ?

