# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 2151906'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

# was wickemeyer36_b_auto

_audit_creation_date             2021-04-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H56 Al O P Si4'
_chemical_formula_sum            'C22 H56 Al O P Si4'
_chemical_formula_weight         506.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Al O P Si'
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'
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                   9.05033(13)
_cell_length_b                   11.72687(18)
_cell_length_c                   16.30904(19)
_cell_angle_alpha                94.4336(11)
_cell_angle_beta                 96.4467(11)
_cell_angle_gamma                108.8844(14)
_cell_volume                     1615.45(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47136
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.4300
_cell_measurement_theta_min      3.9620
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 -4 0.1026
0 -7 4 0.1026
-6 3 0 0.1045
6 -3 0 0.1045
0 1 10 0.0235
0 -1 -10 0.0235

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.047
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
-0.0413 6.9607 -3.9913 0.2781 -0.1714 -0.9451
0.0413 -6.9607 3.9913 -0.2781 0.1714 0.9451
-5.8367 2.9425 0.1503 0.9185 -0.3243 0.2262
5.8367 -2.9425 -0.1503 -0.9185 0.3243 -0.2262
-0.1633 0.8796 10.2617 -0.4210 -0.8846 0.2007
0.1633 -0.8796 -10.2617 0.4210 0.8846 -0.2007

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.631
_diffrn_reflns_theta_min         2.747
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    4.00    --  -38.50 125.00   0.00   81
  2  ω    -87.00  -6.00   1.00    4.00    --  -38.50 125.00  90.00   81
  3  ω    -87.00  -6.00   1.00    4.00    --  -38.50 125.00-180.00   81
  4  ω     22.00 114.00   1.00    4.00    --   42.70  38.00 -60.00   92
  5  ω     13.00  42.00   1.00    4.00    --   42.70  77.00 116.32   29
  6  ω     12.00  42.00   1.00    4.00    --   42.70  79.00 165.77   30
  7  ω     22.00 114.00   1.00    4.00    --   42.70  38.00  90.00   92
  8  ω     18.00 111.00   1.00    4.00    --   42.70  57.00-180.00   93
  9  ω     18.00 111.00   1.00    4.00    --   42.70  57.00 -30.00   93
 10  ω     18.00 111.00   1.00    4.00    --   42.70  57.00  30.00   93
 11  ω     11.00  42.00   1.00    4.00    --   42.70  82.00  -4.43   31
 12  ω     13.00  42.00   1.00    4.00    --   42.70  77.00 -73.39   29
 13  ω    -28.00  63.00   1.00    4.00    --   42.70 -38.00 -90.00   91
 14  ω     22.00 114.00   1.00    4.00    --   42.70  38.00 150.00   92
 15  ω     14.00 112.00   1.00    4.00    --   42.70  71.00-136.54   98
 16  ω     13.00  42.00   1.00    4.00    --   42.70  77.00  57.51   29
 17  ω     31.00 107.00   1.00    4.00    --  111.00 -94.00  90.00   76
 18  ω     85.00 178.00   1.00    4.00    --  111.00  59.00-166.36   93
 19  ω     88.00 178.00   1.00    4.00    --  111.00  46.00 -54.90   90
 20  ω     40.00 141.00   1.00    4.00    --  111.00 -77.00 120.00  101
 21  ω     31.00 107.00   1.00    4.00    --  111.00 -94.00-120.00   76
 22  ω     88.00 178.00   1.00    4.00    --  111.00  47.00  96.35   90
 23  ω     85.00 178.00   1.00    4.00    --  111.00  61.00  30.00   93
 24  ω     85.00 178.00   1.00    4.00    --  111.00  61.00-150.00   93
 25  ω     85.00 178.00   1.00    4.00    --  111.00  61.00 -90.00   93
 26  ω     85.00 178.00   1.00    4.00    --  111.00  61.00-120.00   93
 27  ω     86.00 178.00   1.00    4.00    --  111.00  56.00 116.35   92
 28  ω     85.00 178.00   1.00    4.00    --  111.00  61.00 159.80   93
 29  ω     31.00 107.00   1.00    4.00    --  111.00 -94.00-180.00   76
 30  ω     89.00 178.00   1.00    4.00    --  111.00  45.00  30.00   89
 31  ω     84.00 178.00   1.00    4.00    --  111.00  64.00 -12.37   94
 32  ω     89.00 178.00   1.00    4.00    --  111.00  45.00 -90.00   89
 33  ω     89.00 178.00   1.00    4.00    --  111.00  45.00  90.00   89
 34  ω     85.00 178.00   1.00    4.00    --  111.00  61.00 150.00   93
 35  ω     85.00 178.00   1.00    4.00    --  111.00  62.00 127.06   93
 36  ω     85.00 178.00   1.00    4.00    --  111.00  61.00  90.00   93
 37  ω     85.00 178.00   1.00    4.00    --  111.00  60.00  48.35   93
 38  ω     89.00 178.00   1.00    4.00    --  111.00  45.00-120.00   89
 39  ω     85.00 178.00   1.00    4.00    --  111.00  61.00-180.00   93
 40  ω     85.00 178.00   1.00    4.00    --  111.00  61.00 -30.00   93
 41  ω     86.00 178.00   1.00    4.00    --  111.00  58.00 -37.97   92
 42  ω     85.00 178.00   1.00    4.00    --  111.00  61.00 -60.00   93
 43  ω     89.00 178.00   1.00    4.00    --  111.00  45.00 120.00   89
 44  ω     85.00 178.00   1.00    4.00    --  111.00  61.00  60.00   93
 45  ω     41.00 113.00   1.00    4.00    --  111.00-125.00  90.00   72
 46  ω     31.00 107.00   1.00    4.00    --  111.00 -94.00 -60.00   76
 47  ω     85.00 178.00   1.00    4.00    --  111.00  61.00   0.00   93
 48  ω     43.00 137.00   1.00    4.00    --  111.00 -61.00 -60.00   94
 49  ω     85.00 178.00   1.00    4.00    --  111.00  61.00 -51.10   93
 50  ω    -59.00  33.00   1.00    4.00    --  -38.50  38.00 120.00   92
 51  ω   -110.00 -18.00   1.00    4.00    --  -38.50 -38.00  30.00   92
 52  ω     22.00 114.00   1.00    4.00    --   42.70  38.00 -90.00   92
 53  ω     27.00  97.00   1.00    4.00    --   42.70-125.00 -90.00   70
 54  ω    -43.00 128.00   1.00    4.00    --   42.70   0.00 -60.00  171
 55  ω    -43.00 128.00   1.00    4.00    --   42.70   0.00   0.00  171
 56  ω    -43.00 128.00   1.00    4.00    --   42.70   0.00-150.00  171
 57  ω    -43.00 128.00   1.00    4.00    --   42.70   0.00-180.00  171
 58  ω    -43.00 128.00   1.00    4.00    --   42.70   0.00-120.00  171
 59  ω    -43.00 128.00   1.00    4.00    --   42.70   0.00 -90.00  171
 60  ω     18.00 111.00   1.00    4.00    --   42.70  57.00 120.00   93
 61  ω    -43.00 128.00   1.00    4.00    --   42.70   0.00 -30.00  171
 62  ω     13.00  42.00   1.00    4.00    --   42.70  76.00-134.58   29
 63  ω    -43.00 128.00   1.00    4.00    --   42.70   0.00  30.00  171
 64  ω     18.00 111.00   1.00    4.00    --   42.70  57.00-120.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1517192000
_diffrn_orient_matrix_UB_12      0.0134757000
_diffrn_orient_matrix_UB_13      -0.0445945000
_diffrn_orient_matrix_UB_21      0.0180546000
_diffrn_orient_matrix_UB_22      -0.0703307000
_diffrn_orient_matrix_UB_23      -0.0798870000
_diffrn_orient_matrix_UB_31      -0.0985987000
_diffrn_orient_matrix_UB_32      -0.1201474000
_diffrn_orient_matrix_UB_33      0.0282864000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_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                6506
_reflns_number_total             6741
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.027
_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)+(0.0359P)²+0.9886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          
'The crystal structure show heavy  positional disorder of one -O-bis group with the -O=P(t-bu)2 group with ratio 93:7 and C2 and C1b with ratio 65:35. Suitable constraints and restraints were applied.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-O1 \\sim P1B-O1B
 with sigma of 0.02
 Al1-C2 \\sim Al1B-C1B
 with sigma of 0.02
 O1-C2 \\sim O1B-C1B
 with sigma of 0.04
 C1-C2 \\sim C2B-C1B
 with sigma of 0.04
 P1-C19 \\sim P1B-C16B
 with sigma of 0.02
 C14-C2 \\sim C10B-C1B
 with sigma of 0.04
 P1-C15 \\sim P1B-C12B
 with sigma of 0.02
 C2-C13 \\sim C1B-C11B
 with sigma of 0.04
 Si1-C1B \\sim Si1-C2
 with sigma of 0.02
 Si02-C1 \\sim Si2-C2B
 with sigma of 0.02
 Al1B-C1B \\sim Al1-C2
 with sigma of 0.02
 Si02-C5 \\sim Si2-C5B
 with sigma of 0.02
 Si02-C3 \\sim Si2-C3B
 with sigma of 0.02
 Si02-C4 \\sim Si2-C4B
 with sigma of 0.02
 Si3-C1 \\sim Si3A-C2B
 with sigma of 0.02
 Si3-C8 \\sim Si3A-C8B
 with sigma of 0.02
 Si3-C7 \\sim Si3A-C7B
 with sigma of 0.02
 Si3-C6 \\sim Si3A-C6B
 with sigma of 0.02
 Al1-O1 \\sim Al1B-O1B
 with sigma of 0.02
 Al1-C1 \\sim Al1B-C2B
 with sigma of 0.02
 C21-C19 \\sim C18B-C16B
 with sigma of 0.02
 C16-C15 \\sim C13B-C12B
 with sigma of 0.02
 C19-C22 \\sim C16B-C17B
 with sigma of 0.02
 C19-C20 \\sim C16B-C19B
 with sigma of 0.02
 C18-C15 \\sim C15B-C12B
 with sigma of 0.02
 C17-C15 \\sim C14B-C12B
 with sigma of 0.02
 P1-Al1 \\sim P1B-Al1B
 with sigma of 0.04
 P1-C21 \\sim P1B-C18B
 with sigma of 0.04
 P1-C16 \\sim P1B-C13B
 with sigma of 0.04
 P1-C22 \\sim P1B-C17B
 with sigma of 0.04
 P1-C20 \\sim P1B-C19B
 with sigma of 0.04
 P1-C18 \\sim P1B-C15B
 with sigma of 0.04
 P1-C17 \\sim P1B-C14B
 with sigma of 0.04
 Si02-Si3 \\sim Si2-Si3A
 with sigma of 0.04
 Si02-Al1 \\sim Si2-Al1B
 with sigma of 0.04
 Si3-Al1 \\sim Si3A-Al1B
 with sigma of 0.04
 O1-C1 \\sim O1B-C2B
 with sigma of 0.04
 O1-C19 \\sim O1B-C16B
 with sigma of 0.04
 O1-C15 \\sim O1B-C12B
 with sigma of 0.04
 C1-C8 \\sim C2B-C8B
 with sigma of 0.04
 C1-C5 \\sim C2B-C5B
 with sigma of 0.04
 C1-C3 \\sim C2B-C3B
 with sigma of 0.04
 C1-C7 \\sim C2B-C7B
 with sigma of 0.04
 C1-C4 \\sim C2B-C4B
 with sigma of 0.04
 C1-C6 \\sim C2B-C6B
 with sigma of 0.04
 C21-C22 \\sim C18B-C17B
 with sigma of 0.04
 C21-C20 \\sim C18B-C19B
 with sigma of 0.04
 C16-C18 \\sim C13B-C15B
 with sigma of 0.04
 C16-C17 \\sim C13B-C14B
 with sigma of 0.04
 C8-C7 \\sim C8B-C7B
 with sigma of 0.04
 C8-C6 \\sim C8B-C6B
 with sigma of 0.04
 C19-C15 \\sim C16B-C12B
 with sigma of 0.04
 C22-C20 \\sim C17B-C19B
 with sigma of 0.04
 C5-C3 \\sim C5B-C3B
 with sigma of 0.04
 C5-C4 \\sim C5B-C4B
 with sigma of 0.04
 C18-C17 \\sim C15B-C14B
 with sigma of 0.04
 C3-C4 \\sim C3B-C4B
 with sigma of 0.04
 C7-C6 \\sim C7B-C6B
 with sigma of 0.04
 C14-C13 \\sim C10B-C11B
 with sigma of 0.04
 Si1-C9 \\sim Si1-C11 \\sim Si1-C10B \\sim Si1-C10 \\sim Si1-C11B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1B \\sim Si2 \\sim Si3A \\sim Al1B \\sim O1B \\sim C1B \\sim C2B \\sim C3B
\\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim C10B \\sim C11B \\sim
C12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim C17B \\sim C18B \\sim
C19B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C1B \\sim C2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C16B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
P1B \\sim C12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim C17B \\sim
C18B \\sim C19B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C10 \\sim C10B \\sim C11 \\sim C11B: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Uanis(C1B) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1B) = Uanis(C2)
Uanis(C10) = Uanis(C11B)
Uanis(C11) = Uanis(C10B)
Uanis(C6B) = Uanis(C16)
Uanis(C7B) = Uanis(C18)
Uanis(C8B) = Uanis(C17)
Uanis(C21) = Uanis(C4B)
Uanis(C5B) = Uanis(C20)
Uanis(C19B) = Uanis(C5)
Uanis(Al1B) = Uanis(Al1)
Uanis(C13B) = Uanis(C6)
4. Rigid body (RIGU) restrains
 C16B, C19B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(P1B)=Sof(Si2)=Sof(Si3A)=Sof(Al1B)=Sof(O1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C5B)=
 Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=Sof(C7B)=
 Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C10B)=
 Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C12B)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16B)=
 Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18B)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C19B)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(1)
 Sof(P1)=Sof(Si02)=Sof(Si3)=Sof(Al1)=Sof(O1)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C15)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(C1B)=Sof(H1B)=1-FVAR(2)
 Sof(C2)=Sof(H2)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C1B(H1B), C2B(H2B)
6.b Me refined with riding coordinates:
 C3B(H3BA,H3BB,H3BC), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,
 H6BC), C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC), C10B(H10D,H10E,H10F),
 C11B(H11D,H11E,H11F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15A,
 H15B,H15C), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F), C19B(H19A,H19B,H19C)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_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
P1 P 0.78247(6) 0.55644(4) 0.80869(3) 0.02142(10) Uani 0.9340(7) 1 d D . P A 1
P1B P 0.6805(13) 0.2118(11) 0.5891(5) 0.0227(19) Uani 0.0660(7) 1 d D U P A 2
Si Si 0.85294(5) 0.24199(4) 0.90745(2) 0.02707(10) Uani 1 1 d . . . . .
Si1 Si 0.49222(4) 0.09266(3) 0.82309(2) 0.02481(9) Uani 1 1 d D . . . .
Si02 Si 0.61277(5) 0.27449(4) 0.52697(3) 0.01904(10) Uani 0.9340(7) 1 d D . P A
1
Si2 Si 0.9162(12) 0.6460(9) 0.7481(7) 0.024(2) Uani 0.0660(7) 1 d D U P A 2
Si3 Si 0.89140(5) 0.18636(4) 0.60228(3) 0.02163(10) Uani 0.9340(7) 1 d D . P A
1
Si3A Si 0.613(2) 0.5701(19) 0.8337(12) 0.039(3) Uani 0.0660(7) 1 d D U P A 2
Al1 Al 0.70837(4) 0.29130(3) 0.72574(2) 0.01590(9) Uani 0.9340(7) 1 d D . P A 1
Al1B Al 0.7370(6) 0.3601(5) 0.7583(3) 0.01590(9) Uani 0.0660(7) 1 d D U P A 2
O1 O 0.72723(12) 0.44156(9) 0.73548(7) 0.0258(2) Uani 0.9340(7) 1 d D . P A 1
O1B O 0.7395(17) 0.3324(12) 0.6536(7) 0.029(3) Uani 0.0660(7) 1 d D U P A 2
C1 C 0.7018(3) 0.2132(3) 0.61549(14) 0.0176(5) Uani 0.9340(7) 1 d D . P A 1
H1 H 0.624810 0.129602 0.614766 0.021 Uiso 0.9340(7) 1 calc R U P A 1
C1B C 0.6690(5) 0.2294(4) 0.8295(2) 0.0203(3) Uani 0.352(3) 1 d D U P A 2
H1B H 0.629669 0.278926 0.868729 0.024 Uiso 0.352(3) 1 calc R U P A 2
C2 C 0.6986(2) 0.1864(2) 0.81388(12) 0.0203(3) Uani 0.648(3) 1 d D U P A 1
H2 H 0.730(3) 0.135(2) 0.7869(16) 0.024 Uiso 0.648(3) 1 d . U P A 1
C2B C 0.780(2) 0.5258(13) 0.8013(15) 0.024(4) Uani 0.0660(7) 1 d D U P A 2
H2B H 0.846044 0.532225 0.855906 0.029 Uiso 0.0660(7) 1 calc R U P A 2
C3 C 0.4491(3) 0.3259(3) 0.5573(2) 0.0317(6) Uani 0.9340(7) 1 d D . P A 1
H3A H 0.367542 0.257527 0.574198 0.048 Uiso 0.9340(7) 1 calc R U P A 1
H3B H 0.403227 0.355892 0.509779 0.048 Uiso 0.9340(7) 1 calc R U P A 1
H3C H 0.490710 0.391129 0.603681 0.048 Uiso 0.9340(7) 1 calc R U P A 1
C3B C 1.101(2) 0.608(2) 0.7459(15) 0.033(5) Uani 0.0660(7) 1 d D U P A 2
H3BA H 1.076360 0.529523 0.712881 0.050 Uiso 0.0660(7) 1 calc R U P A 2
H3BB H 1.176668 0.671087 0.720999 0.050 Uiso 0.0660(7) 1 calc R U P A 2
H3BC H 1.145898 0.604998 0.802789 0.050 Uiso 0.0660(7) 1 calc R U P A 2
C4 C 0.7621(2) 0.40415(16) 0.48987(11) 0.0330(3) Uani 0.9340(7) 1 d D . P A 1
H4A H 0.816485 0.466432 0.536918 0.049 Uiso 0.9340(7) 1 calc R U P A 1
H4B H 0.708837 0.438952 0.448050 0.049 Uiso 0.9340(7) 1 calc R U P A 1
H4C H 0.839065 0.374978 0.465216 0.049 Uiso 0.9340(7) 1 calc R U P A 1
C4B C 0.817(4) 0.635(3) 0.6390(13) 0.0499(5) Uani 0.0660(7) 1 d D U P A 2
H4BA H 0.720119 0.655058 0.640236 0.075 Uiso 0.0660(7) 1 calc R U P A 2
H4BB H 0.888385 0.692635 0.608414 0.075 Uiso 0.0660(7) 1 calc R U P A 2
H4BC H 0.791193 0.552556 0.611386 0.075 Uiso 0.0660(7) 1 calc R U P A 2
C5 C 0.5205(2) 0.1517(2) 0.43749(14) 0.0347(5) Uani 0.9340(7) 1 d D . P A 1
H5A H 0.602381 0.124593 0.416479 0.052 Uiso 0.9340(7) 1 calc R U P A 1
H5B H 0.468647 0.183302 0.393055 0.052 Uiso 0.9340(7) 1 calc R U P A 1
H5C H 0.442212 0.083035 0.456208 0.052 Uiso 0.9340(7) 1 calc R U P A 1
C5B C 0.983(5) 0.797(2) 0.813(2) 0.0449(6) Uani 0.0660(7) 1 d D U P A 2
H5BA H 0.892348 0.823761 0.817156 0.067 Uiso 0.0660(7) 1 calc R U P A 2
H5BB H 1.030525 0.789485 0.868170 0.067 Uiso 0.0660(7) 1 calc R U P A 2
H5BC H 1.061295 0.855575 0.786380 0.067 Uiso 0.0660(7) 1 calc R U P A 2
C6 C 0.8995(2) 0.1265(2) 0.49341(12) 0.0382(4) Uani 0.9340(7) 1 d D . P A 1
H6A H 0.815270 0.048046 0.477360 0.057 Uiso 0.9340(7) 1 calc R U P A 1
H6B H 1.002114 0.116164 0.490672 0.057 Uiso 0.9340(7) 1 calc R U P A 1
H6C H 0.885399 0.184082 0.455339 0.057 Uiso 0.9340(7) 1 calc R U P A 1
C6B C 0.657(4) 0.724(2) 0.890(2) 0.0500(5) Uani 0.0660(7) 1 d D U P A 2
H6BA H 0.740507 0.738330 0.936781 0.075 Uiso 0.0660(7) 1 calc R U P A 2
H6BB H 0.691248 0.785131 0.851733 0.075 Uiso 0.0660(7) 1 calc R U P A 2
H6BC H 0.561364 0.730137 0.910149 0.075 Uiso 0.0660(7) 1 calc R U P A 2
C7 C 1.06187(18) 0.33033(15) 0.63350(12) 0.0346(4) Uani 0.9340(7) 1 d D . P A 1
H7A H 1.053353 0.390265 0.596216 0.052 Uiso 0.9340(7) 1 calc R U P A 1
H7B H 1.160767 0.314162 0.629918 0.052 Uiso 0.9340(7) 1 calc R U P A 1
H7C H 1.060848 0.362032 0.690747 0.052 Uiso 0.9340(7) 1 calc R U P A 1
C7B C 0.457(3) 0.539(3) 0.7451(17) 0.0616(7) Uani 0.0660(7) 1 d D U P A 2
H7BA H 0.496553 0.590419 0.702176 0.092 Uiso 0.0660(7) 1 calc R U P A 2
H7BB H 0.423587 0.453668 0.722359 0.092 Uiso 0.0660(7) 1 calc R U P A 2
H7BC H 0.366417 0.557622 0.763367 0.092 Uiso 0.0660(7) 1 calc R U P A 2
C8 C 0.91741(19) 0.06859(15) 0.66836(11) 0.0302(3) Uani 0.9340(7) 1 d D . P A 1
H8A H 0.936269 0.101484 0.727143 0.045 Uiso 0.9340(7) 1 calc R U P A 1
H8B H 1.007752 0.045931 0.654782 0.045 Uiso 0.9340(7) 1 calc R U P A 1
H8C H 0.821815 -0.003264 0.657743 0.045 Uiso 0.9340(7) 1 calc R U P A 1
C8B C 0.538(4) 0.474(3) 0.915(2) 0.0841(10) Uani 0.0660(7) 1 d D U P A 2
H8BA H 0.621921 0.490357 0.962518 0.126 Uiso 0.0660(7) 1 calc R U P A 2
H8BB H 0.447786 0.491933 0.933468 0.126 Uiso 0.0660(7) 1 calc R U P A 2
H8BC H 0.504956 0.387979 0.892460 0.126 Uiso 0.0660(7) 1 calc R U P A 2
C9 C 0.34633(19) 0.10138(17) 0.73485(11) 0.0419(4) Uani 1 1 d D . . . .
H9A H 0.242047 0.043358 0.738478 0.063 Uiso 1 1 calc R U . . .
H9B H 0.379659 0.081647 0.681990 0.063 Uiso 1 1 calc R U . . .
H9C H 0.340967 0.183713 0.737904 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4902(5) -0.0659(2) 0.8151(2) 0.0957(8) Uani 0.9340(7) 1 d D U P A 1
H10A H 0.553975 -0.077282 0.864416 0.144 Uiso 0.9340(7) 1 calc R U P A 1
H10B H 0.534177 -0.083378 0.765261 0.144 Uiso 0.9340(7) 1 calc R U P A 1
H10C H 0.381394 -0.121114 0.811336 0.144 Uiso 0.9340(7) 1 calc R U P A 1
C10B C 0.407(5) 0.054(4) 0.9193(17) 0.0721(6) Uani 0.0660(7) 1 d D U P A 2
H10D H 0.314877 -0.019811 0.906798 0.108 Uiso 0.0660(7) 1 calc R U P A 2
H10E H 0.486481 0.041023 0.960133 0.108 Uiso 0.0660(7) 1 calc R U P A 2
H10F H 0.375730 0.121183 0.942125 0.108 Uiso 0.0660(7) 1 calc R U P A 2
C11 C 0.4165(3) 0.1256(3) 0.92080(15) 0.0721(6) Uani 0.9340(7) 1 d D U P A 1
H11A H 0.306989 0.072426 0.918238 0.108 Uiso 0.9340(7) 1 calc R U P A 1
H11B H 0.421269 0.210583 0.927090 0.108 Uiso 0.9340(7) 1 calc R U P A 1
H11C H 0.481623 0.111216 0.968409 0.108 Uiso 0.9340(7) 1 calc R U P A 1
C11B C 0.541(5) -0.043(2) 0.781(3) 0.0957(8) Uani 0.0660(7) 1 d D U P A 2
H11D H 0.586356 -0.026667 0.729165 0.144 Uiso 0.0660(7) 1 calc R U P A 2
H11E H 0.616997 -0.059507 0.821564 0.144 Uiso 0.0660(7) 1 calc R U P A 2
H11F H 0.444236 -0.114317 0.768754 0.144 Uiso 0.0660(7) 1 calc R U P A 2
C12 C 1.04097(19) 0.33771(16) 0.87507(10) 0.0402(4) Uani 1 1 d . . . . .
H12A H 1.125372 0.361227 0.922706 0.060 Uiso 1 1 calc R U . . .
H12B H 1.026961 0.410752 0.855056 0.060 Uiso 1 1 calc R U . . .
H12C H 1.069198 0.291367 0.830460 0.060 Uiso 1 1 calc R U . . .
C12B C 0.876(2) 0.2010(19) 0.5626(13) 0.035(4) Uani 0.0660(7) 1 d D U P A 2
C13 C 0.8168(2) 0.33095(18) 0.99741(11) 0.0470(4) Uani 1 1 d D . . . .
H13A H 0.911727 0.359762 1.039131 0.070 Uiso 1 1 calc R U . . .
H13B H 0.728434 0.279428 1.021893 0.070 Uiso 1 1 calc R U . . .
H13C H 0.791176 0.400675 0.978745 0.070 Uiso 1 1 calc R U . . .
C13B C 0.844(4) 0.116(3) 0.4809(16) 0.0382(4) Uani 0.0660(7) 1 d D U P A 2
H13D H 0.807386 0.153012 0.434767 0.057 Uiso 0.0660(7) 1 calc R U P A 2
H13E H 0.942107 0.101672 0.470653 0.057 Uiso 0.0660(7) 1 calc R U P A 2
H13F H 0.763598 0.037983 0.485488 0.057 Uiso 0.0660(7) 1 calc R U P A 2
C14 C 0.8881(2) 0.10311(16) 0.94138(12) 0.0470(4) Uani 1 1 d D . . . .
H14A H 0.905325 0.055512 0.893562 0.070 Uiso 1 1 calc R U . . .
H14B H 0.795933 0.053954 0.964339 0.070 Uiso 1 1 calc R U . . .
H14C H 0.981425 0.127061 0.984017 0.070 Uiso 1 1 calc R U . . .
C14B C 0.933(3) 0.142(2) 0.6345(13) 0.041(5) Uani 0.0660(7) 1 d D U P A 2
H14D H 0.853286 0.064259 0.638523 0.061 Uiso 0.0660(7) 1 calc R U P A 2
H14E H 1.031975 0.129681 0.624645 0.061 Uiso 0.0660(7) 1 calc R U P A 2
H14F H 0.951794 0.196028 0.686587 0.061 Uiso 0.0660(7) 1 calc R U P A 2
C15 C 0.5871(5) 0.5754(4) 0.8232(3) 0.0352(9) Uani 0.9340(7) 1 d D . P A 1
C15B C 0.997(3) 0.324(2) 0.5536(19) 0.055(7) Uani 0.0660(7) 1 d D U P A 2
H15A H 0.956591 0.359045 0.507061 0.083 Uiso 0.0660(7) 1 calc R U P A 2
H15B H 1.016166 0.379286 0.604950 0.083 Uiso 0.0660(7) 1 calc R U P A 2
H15C H 1.096348 0.312938 0.543008 0.083 Uiso 0.0660(7) 1 calc R U P A 2
C16 C 0.6221(3) 0.6733(2) 0.89934(14) 0.0500(5) Uani 0.9340(7) 1 d D . P A 1
H16A H 0.678213 0.650242 0.946699 0.075 Uiso 0.9340(7) 1 calc R U P A 1
H16B H 0.522557 0.679476 0.913817 0.075 Uiso 0.9340(7) 1 calc R U P A 1
H16C H 0.687654 0.751871 0.885499 0.075 Uiso 0.9340(7) 1 calc R U P A 1
C16B C 0.574(2) 0.258(2) 0.5007(12) 0.028(4) Uani 0.0660(7) 1 d D U P A 2
C17 C 0.4856(3) 0.4551(2) 0.8456(2) 0.0841(10) Uani 0.9340(7) 1 d D . P A 1
H17A H 0.456143 0.393905 0.796713 0.126 Uiso 0.9340(7) 1 calc R U P A 1
H17B H 0.389964 0.463689 0.864066 0.126 Uiso 0.9340(7) 1 calc R U P A 1
H17C H 0.544722 0.429540 0.890396 0.126 Uiso 0.9340(7) 1 calc R U P A 1
C17B C 0.462(5) 0.310(4) 0.544(3) 0.039(10) Uani 0.0660(7) 1 d D U P A 2
H17D H 0.524264 0.379394 0.584572 0.058 Uiso 0.0660(7) 1 calc R U P A 2
H17E H 0.397321 0.336097 0.501985 0.058 Uiso 0.0660(7) 1 calc R U P A 2
H17F H 0.393318 0.247035 0.571897 0.058 Uiso 0.0660(7) 1 calc R U P A 2
C18 C 0.4976(3) 0.6116(3) 0.75002(15) 0.0616(7) Uani 0.9340(7) 1 d D . P A 1
H18A H 0.554000 0.695793 0.742090 0.092 Uiso 0.9340(7) 1 calc R U P A 1
H18B H 0.391173 0.604210 0.761662 0.092 Uiso 0.9340(7) 1 calc R U P A 1
H18C H 0.490256 0.557965 0.699469 0.092 Uiso 0.9340(7) 1 calc R U P A 1
C18B C 0.675(3) 0.363(2) 0.4586(18) 0.044(5) Uani 0.0660(7) 1 d D U P A 2
H18D H 0.735130 0.431087 0.500928 0.066 Uiso 0.0660(7) 1 calc R U P A 2
H18E H 0.747716 0.335650 0.428725 0.066 Uiso 0.0660(7) 1 calc R U P A 2
H18F H 0.605711 0.389136 0.419319 0.066 Uiso 0.0660(7) 1 calc R U P A 2
C19 C 0.8938(3) 0.6785(2) 0.74911(19) 0.0269(5) Uani 0.9340(7) 1 d D . P A 1
C19B C 0.478(4) 0.150(3) 0.437(2) 0.0347(5) Uani 0.0660(7) 1 d D U P A 2
H19A H 0.415467 0.084458 0.465736 0.052 Uiso 0.0660(7) 1 calc R U P A 2
H19B H 0.407742 0.174482 0.397726 0.052 Uiso 0.0660(7) 1 calc R U P A 2
H19C H 0.549747 0.120995 0.407132 0.052 Uiso 0.0660(7) 1 calc R U P A 2
C20 C 0.9411(3) 0.80303(18) 0.80023(16) 0.0449(6) Uani 0.9340(7) 1 d D . P A 1
H20A H 0.848320 0.828670 0.800728 0.067 Uiso 0.9340(7) 1 calc R U P A 1
H20B H 1.021809 0.862222 0.775429 0.067 Uiso 0.9340(7) 1 calc R U P A 1
H20C H 0.983536 0.798012 0.857316 0.067 Uiso 0.9340(7) 1 calc R U P A 1
C21 C 0.8140(3) 0.6829(2) 0.66257(13) 0.0499(5) Uani 0.9340(7) 1 d D . P A 1
H21A H 0.764536 0.600174 0.634053 0.075 Uiso 0.9340(7) 1 calc R U P A 1
H21B H 0.892941 0.730288 0.630694 0.075 Uiso 0.9340(7) 1 calc R U P A 1
H21C H 0.733206 0.721088 0.667311 0.075 Uiso 0.9340(7) 1 calc R U P A 1
C22 C 1.0454(2) 0.64886(18) 0.73928(14) 0.0438(5) Uani 0.9340(7) 1 d D . P A 1
H22A H 1.099281 0.645670 0.794210 0.066 Uiso 0.9340(7) 1 calc R U P A 1
H22B H 1.115473 0.711975 0.711874 0.066 Uiso 0.9340(7) 1 calc R U P A 1
H22C H 1.017884 0.570079 0.705505 0.066 Uiso 0.9340(7) 1 calc R U P A 1


_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
P1 O1 1.6345(10) . ?
P1 C15 1.890(4) . ?
P1 C19 1.874(3) . ?
P1B O1B 1.595(13) . ?
P1B C12B 1.906(16) . ?
P1B C16B 1.855(15) . ?
Si C1B 1.935(4) . ?
Si C2 1.866(2) . ?
Si C12 1.8687(17) . ?
Si C13 1.8547(18) . ?
Si C14 1.8695(18) . ?
Si1 C1B 1.849(4) . ?
Si1 C2 1.866(2) . ?
Si1 C9 1.8731(17) . ?
Si1 C10 1.848(2) . ?
Si1 C10B 1.847(14) . ?
Si1 C11 1.865(2) . ?
Si1 C11B 1.889(15) . ?
Si02 C1 1.877(2) . ?
Si02 C3 1.870(3) . ?
Si02 C4 1.8707(18) . ?
Si02 C5 1.877(2) . ?
Si2 C2B 1.888(15) . ?
Si2 C3B 1.862(16) . ?
Si2 C4B 1.877(16) . ?
Si2 C5B 1.862(17) . ?
Si3 C1 1.874(3) . ?
Si3 C6 1.8762(19) . ?
Si3 C7 1.8694(17) . ?
Si3 C8 1.8729(17) . ?
Si3A C2B 1.865(16) . ?
Si3A C6B 1.859(17) . ?
Si3A C7B 1.829(17) . ?
Si3A C8B 1.854(18) . ?
Al1 O1 1.7075(10) . ?
Al1 C1 1.939(3) . ?
Al1 C2 1.954(2) . ?
Al1B O1B 1.718(11) . ?
Al1B C1B 1.975(6) . ?
Al1B C2B 1.913(15) . ?
C1 H1 1.0000 . ?
C1B H1B 1.0000 . ?
C2 H2 0.86(3) . ?
C2B H2B 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12B C13B 1.544(18) . ?
C12B C14B 1.528(18) . ?
C12B C15B 1.536(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15 C16 1.554(4) . ?
C15 C17 1.511(5) . ?
C15 C18 1.532(5) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16B C17B 1.545(18) . ?
C16B C18B 1.537(18) . ?
C16B C19B 1.522(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 C20 1.529(3) . ?
C19 C21 1.524(4) . ?
C19 C22 1.543(3) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
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 P1 C15 101.44(13) . . ?
O1 P1 C19 99.20(10) . . ?
C19 P1 C15 109.40(17) . . ?
O1B P1B C12B 101.4(9) . . ?
O1B P1B C16B 101.8(10) . . ?
C16B P1B C12B 110.7(10) . . ?
C2 Si C12 108.76(8) . . ?
C2 Si C14 105.29(9) . . ?
C12 Si C1B 112.65(12) . . ?
C12 Si C14 106.62(9) . . ?
C13 Si C1B 99.31(14) . . ?
C13 Si C2 119.20(10) . . ?
C13 Si C12 106.78(9) . . ?
C13 Si C14 109.60(9) . . ?
C14 Si C1B 120.94(14) . . ?
C1B Si1 C9 107.05(13) . . ?
C1B Si1 C11B 108.5(13) . . ?
C2 Si1 C9 112.31(8) . . ?
C9 Si1 C11B 100.5(14) . . ?
C10 Si1 C2 105.34(15) . . ?
C10 Si1 C9 106.80(11) . . ?
C10 Si1 C11 108.58(17) . . ?
C10B Si1 C1B 118.3(13) . . ?
C10B Si1 C9 114.1(14) . . ?
C10B Si1 C11B 106.8(16) . . ?
C11 Si1 C2 116.64(12) . . ?
C11 Si1 C9 106.73(11) . . ?
C1 Si02 C5 110.19(11) . . ?
C3 Si02 C1 111.02(13) . . ?
C3 Si02 C4 108.74(13) . . ?
C3 Si02 C5 105.74(11) . . ?
C4 Si02 C1 112.23(11) . . ?
C4 Si02 C5 108.69(10) . . ?
C3B Si2 C2B 107.0(10) . . ?
C3B Si2 C4B 109.5(13) . . ?
C3B Si2 C5B 103.8(14) . . ?
C4B Si2 C2B 107.4(12) . . ?
C5B Si2 C2B 111.0(15) . . ?
C5B Si2 C4B 117.6(15) . . ?
C1 Si3 C6 113.74(9) . . ?
C7 Si3 C1 110.14(10) . . ?
C7 Si3 C6 108.33(9) . . ?
C7 Si3 C8 109.09(8) . . ?
C8 Si3 C1 109.96(10) . . ?
C8 Si3 C6 105.41(9) . . ?
C6B Si3A C2B 118.6(15) . . ?
C7B Si3A C2B 109.8(14) . . ?
C7B Si3A C6B 111.1(16) . . ?
C7B Si3A C8B 109.6(17) . . ?
C8B Si3A C2B 106.1(13) . . ?
C8B Si3A C6B 100.9(15) . . ?
O1 Al1 C1 117.60(9) . . ?
O1 Al1 C2 127.74(8) . . ?
C1 Al1 C2 114.64(11) . . ?
O1B Al1B C1B 123.0(6) . . ?
O1B Al1B C2B 116.1(8) . . ?
C2B Al1B C1B 120.5(7) . . ?
P1 O1 Al1 138.13(7) . . ?
P1B O1B Al1B 133.4(10) . . ?
Si02 C1 Al1 115.82(15) . . ?
Si02 C1 H1 103.6 . . ?
Si3 C1 Si02 116.01(14) . . ?
Si3 C1 Al1 112.00(12) . . ?
Si3 C1 H1 103.6 . . ?
Al1 C1 H1 103.6 . . ?
Si C1B Al1B 106.5(2) . . ?
Si C1B H1B 93.7 . . ?
Si1 C1B Si 118.1(2) . . ?
Si1 C1B Al1B 134.1(3) . . ?
Si1 C1B H1B 93.7 . . ?
Al1B C1B H1B 93.7 . . ?
Si C2 Al1 117.90(11) . . ?
Si C2 H2 102.4(17) . . ?
Si1 C2 Si 120.87(11) . . ?
Si1 C2 Al1 112.54(10) . . ?
Si1 C2 H2 101.4(17) . . ?
Al1 C2 H2 95.5(17) . . ?
Si2 C2B Al1B 117.2(9) . . ?
Si2 C2B H2B 101.8 . . ?
Si3A C2B Si2 112.6(11) . . ?
Si3A C2B Al1B 117.9(11) . . ?
Si3A C2B H2B 101.8 . . ?
Al1B C2B H2B 101.8 . . ?
Si02 C3 H3A 109.5 . . ?
Si02 C3 H3B 109.5 . . ?
Si02 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C3B H3BA 109.5 . . ?
Si2 C3B H3BB 109.5 . . ?
Si2 C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si02 C4 H4A 109.5 . . ?
Si02 C4 H4B 109.5 . . ?
Si02 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C4B H4BA 109.5 . . ?
Si2 C4B H4BB 109.5 . . ?
Si2 C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si02 C5 H5A 109.5 . . ?
Si02 C5 H5B 109.5 . . ?
Si02 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3A C6B H6BA 109.5 . . ?
Si3A C6B H6BB 109.5 . . ?
Si3A C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3A C7B H7BA 109.5 . . ?
Si3A C7B H7BB 109.5 . . ?
Si3A C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3A C8B H8BA 109.5 . . ?
Si3A C8B H8BB 109.5 . . ?
Si3A C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C10B H10D 109.5 . . ?
Si1 C10B H10E 109.5 . . ?
Si1 C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C11B H11D 109.5 . . ?
Si1 C11B H11E 109.5 . . ?
Si1 C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si C12 H12A 109.5 . . ?
Si C12 H12B 109.5 . . ?
Si C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13B C12B P1B 109.2(15) . . ?
C14B C12B P1B 103.8(13) . . ?
C14B C12B C13B 109.4(17) . . ?
C14B C12B C15B 111.6(18) . . ?
C15B C12B P1B 113.6(14) . . ?
C15B C12B C13B 109.1(18) . . ?
Si C13 H13A 109.5 . . ?
Si C13 H13B 109.5 . . ?
Si C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si C14 H14A 109.5 . . ?
Si C14 H14B 109.5 . . ?
Si C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16 C15 P1 106.2(2) . . ?
C17 C15 P1 105.7(3) . . ?
C17 C15 C16 108.7(3) . . ?
C17 C15 C18 109.3(3) . . ?
C18 C15 P1 117.6(3) . . ?
C18 C15 C16 109.0(3) . . ?
C12B C15B H15A 109.5 . . ?
C12B C15B H15B 109.5 . . ?
C12B C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
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 . . ?
C17B C16B P1B 102.3(18) . . ?
C18B C16B P1B 115.9(15) . . ?
C18B C16B C17B 105.0(19) . . ?
C19B C16B P1B 111.9(18) . . ?
C19B C16B C17B 110(2) . . ?
C19B C16B C18B 111(2) . . ?
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 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 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 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20 C19 P1 110.6(2) . . ?
C20 C19 C22 108.2(2) . . ?
C21 C19 P1 116.54(19) . . ?
C21 C19 C20 109.70(19) . . ?
C21 C19 C22 107.8(2) . . ?
C22 C19 P1 103.56(15) . . ?
C16B C19B H19A 109.5 . . ?
C16B C19B H19B 109.5 . . ?
C16B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
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
O1 P1 C15 C16 173.5(2) . . . . ?
O1 P1 C15 C17 58.0(3) . . . . ?
O1 P1 C15 C18 -64.3(3) . . . . ?
O1 P1 C19 C20 172.08(16) . . . . ?
O1 P1 C19 C21 45.93(19) . . . . ?
O1 P1 C19 C22 -72.27(17) . . . . ?
O1B P1B C16B C17B -51(2) . . . . ?
O1B P1B C16B C18B 62.3(18) . . . . ?
O1B P1B C16B C19B -168.7(19) . . . . ?
C1 Al1 O1 P1 -160.04(13) . . . . ?
C1B Al1B O1B P1B 6.4(16) . . . . ?
C2 Al1 O1 P1 17.93(15) . . . . ?
C2B Al1B O1B P1B -166.3(13) . . . . ?
C3 Si02 C1 Si3 -168.49(16) . . . . ?
C3 Si02 C1 Al1 -34.1(2) . . . . ?
C3B Si2 C2B Si3A 165.0(14) . . . . ?
C3B Si2 C2B Al1B -53.4(17) . . . . ?
C4 Si02 C1 Si3 -46.56(18) . . . . ?
C4 Si02 C1 Al1 87.79(16) . . . . ?
C4B Si2 C2B Si3A -77.5(17) . . . . ?
C4B Si2 C2B Al1B 64.2(17) . . . . ?
C5 Si02 C1 Si3 74.71(17) . . . . ?
C5 Si02 C1 Al1 -150.94(14) . . . . ?
C5B Si2 C2B Si3A 52(2) . . . . ?
C5B Si2 C2B Al1B -166.0(16) . . . . ?
C6 Si3 C1 Si02 -37.7(2) . . . . ?
C6 Si3 C1 Al1 -173.73(12) . . . . ?
C6B Si3A C2B Si2 -48(2) . . . . ?
C6B Si3A C2B Al1B 171.1(17) . . . . ?
C7 Si3 C1 Si02 84.12(15) . . . . ?
C7 Si3 C1 Al1 -51.92(16) . . . . ?
C7B Si3A C2B Si2 82(2) . . . . ?
C7B Si3A C2B Al1B -60(2) . . . . ?
C8 Si3 C1 Si02 -155.63(13) . . . . ?
C8 Si3 C1 Al1 68.33(16) . . . . ?
C8B Si3A C2B Si2 -159.9(17) . . . . ?
C8B Si3A C2B Al1B 59(2) . . . . ?
C9 Si1 C1B Si -173.91(19) . . . . ?
C9 Si1 C1B Al1B -8.7(4) . . . . ?
C9 Si1 C2 Si 156.64(12) . . . . ?
C9 Si1 C2 Al1 9.67(15) . . . . ?
C10 Si1 C2 Si -87.48(17) . . . . ?
C10 Si1 C2 Al1 125.55(14) . . . . ?
C10B Si1 C1B Si 55.6(17) . . . . ?
C10B Si1 C1B Al1B -139.2(17) . . . . ?
C11 Si1 C2 Si 33.0(2) . . . . ?
C11 Si1 C2 Al1 -113.97(15) . . . . ?
C11B Si1 C1B Si -66.2(15) . . . . ?
C11B Si1 C1B Al1B 99.0(15) . . . . ?
C12 Si C2 Si1 -177.52(12) . . . . ?
C12 Si C2 Al1 -32.24(15) . . . . ?
C12B P1B O1B Al1B -111.9(14) . . . . ?
C12B P1B C16B C17B -158(2) . . . . ?
C12B P1B C16B C18B -44.8(19) . . . . ?
C12B P1B C16B C19B 84(2) . . . . ?
C13 Si C2 Si1 -54.90(17) . . . . ?
C13 Si C2 Al1 90.37(14) . . . . ?
C14 Si C2 Si1 68.53(15) . . . . ?
C14 Si C2 Al1 -146.19(12) . . . . ?
C15 P1 O1 Al1 -107.64(18) . . . . ?
C15 P1 C19 C20 66.4(2) . . . . ?
C15 P1 C19 C21 -59.7(2) . . . . ?
C15 P1 C19 C22 -177.94(19) . . . . ?
C16B P1B O1B Al1B 133.8(13) . . . . ?
C19 P1 O1 Al1 140.27(12) . . . . ?
C19 P1 C15 C16 -82.4(3) . . . . ?
C19 P1 C15 C17 162.2(2) . . . . ?
C19 P1 C15 C18 39.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.838
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 2151907'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

# was wickemeyer42_220k_auto

_audit_creation_date             2021-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H55 Al O3 P Si4'
_chemical_formula_sum            'C23 H55 Al O3 P Si4'
_chemical_formula_weight         549.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H55AlO3PSi4
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'
Al Al 0.0645 0.0514 '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/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                   11.738(2)
_cell_length_b                   28.6426(13)
_cell_length_c                   11.8207(18)
_cell_angle_alpha                90
_cell_angle_beta                 119.12(2)
_cell_angle_gamma                90
_cell_volume                     3471.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15683
_cell_measurement_temperature    220.0(1)
_cell_measurement_theta_max      27.8210
_cell_measurement_theta_min      3.4300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0641
0 0 1 0.1331
1 1 -1 0.1471
1 -1 -2 0.1229
-1 1 2 0.1432
0 -1 -1 0.1054
0 1 1 0.1443
0 -1 1 0.1227
-1 -1 0 0.1268
1 1 0 0.1718
-1 1 0 0.1187
1 -1 0 0.1649
1 0 0 0.1487
-1 0 0 0.1232
0 1 0 0.1446
0 -1 0 0.1534
-1 1 1 0.1494
1 -1 -1 0.1559
-6 32 10 0.1485
10 -15 6 0.1503
-3 33 -6 0.1278
9 34 -4 0.1535

_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.197
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
-0.0519 -0.0764 -0.9798 0.0448 -0.0525 0.0041
0.0519 0.0764 0.9798 -0.0448 0.0525 -0.0041
0.9750 0.9761 -1.0366 -0.0169 -0.0571 0.0447
0.9266 -1.1097 -2.0053 0.0182 -0.1221 0.0015
-0.9266 1.1097 2.0053 -0.0182 0.1221 -0.0015
-0.0502 -1.0811 -0.9742 0.0399 -0.0588 -0.0195
0.0502 1.0811 0.9742 -0.0399 0.0588 0.0195
0.0537 -0.9283 0.9853 -0.0497 0.0462 -0.0277
-1.0270 -1.0525 0.0569 0.0617 0.0046 -0.0406
1.0270 1.0525 -0.0569 -0.0617 -0.0046 0.0406
-1.0305 0.9570 0.0458 0.0714 0.0171 0.0067
1.0305 -0.9570 -0.0458 -0.0714 -0.0171 -0.0067
1.0287 0.0477 -0.0513 -0.0666 -0.0108 0.0170
-1.0287 -0.0477 0.0513 0.0666 0.0108 -0.0170
-0.0018 1.0047 -0.0056 0.0049 0.0063 0.0236
0.0018 -1.0047 0.0056 -0.0049 -0.0063 -0.0236
-0.9785 1.0333 1.0255 0.0266 0.0696 0.0026
0.9785 -1.0333 -1.0255 -0.0266 -0.0696 -0.0026
-5.7074 31.6231 9.9333 0.1018 0.7852 0.5898
9.5983 -15.1872 5.5055 -0.9456 0.1168 -0.2499
-3.4558 32.5537 -5.9079 0.6286 -0.0749 0.7533
9.0431 34.3606 -3.5902 -0.2999 -0.0412 0.9681

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            64458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.026
_diffrn_reflns_theta_min         2.432
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -134.00 -61.00   1.00   16.00    --  -29.96-178.00-180.00   73
  2  ω   -104.00 -74.00   1.00   16.00    --  -29.96-178.00  90.00   30
  3  ω     -5.00  30.00   1.00   16.00    --  -29.96-112.00  91.96   35
  4  ω    -40.00  14.00   1.00   16.00    --  -29.96 -77.00-150.00   54
  5  ω   -106.00 -58.00   1.00   16.00    --  -29.96 178.00   0.00   48
  6  ω    -22.00 124.00   1.00   16.00    --   29.96  38.00-120.00  146
  7  ω     -5.00 122.00   1.00   16.00    --   29.96  57.00  90.00  127
  8  ω    -32.00  80.00   1.00   16.00    --   29.96 -38.00 -60.00  112
  9  ω    -55.00 121.00   1.00   16.00    --   29.96 -19.00  90.00  176
 10  ω     -4.00  73.00   1.00   16.00    --   29.96  57.00   0.00   77
;
_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      -0.0670504000
_diffrn_orient_matrix_UB_12      0.0044750000
_diffrn_orient_matrix_UB_13      -0.0425194000
_diffrn_orient_matrix_UB_21      -0.0081737000
_diffrn_orient_matrix_UB_22      0.0065441000
_diffrn_orient_matrix_UB_23      0.0535151000
_diffrn_orient_matrix_UB_31      0.0150503000
_diffrn_orient_matrix_UB_32      0.0235032000
_diffrn_orient_matrix_UB_33      -0.0067982000
_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                7019
_reflns_number_total             10143
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         10143
_refine_ls_number_restraints     858
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.168
_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)+(0.1135P)²+1.3608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2165
_refine_special_details          
;
The bis groups are heavily disordered with ratio 1:1,
suitable retraints were used.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si2-C15 \\sim Si2B-C15B \\sim Si2B-C16B \\sim Si2B-C14B \\sim Si2-C14 \\sim
Si2-C16 \\sim Si1-C11 ~
 Si1B-C11B \\sim Si1-C13 \\sim Si1-C12 \\sim Si1B-C12B \\sim Si1B-C13B \\sim
Si4-C22 \\sim Si4-C21 ~
 Si4-C23 \\sim Si4B-C22B \\sim Si4B-C21B \\sim Si4B-C23B \\sim Si3-C19 \\sim
Si3-C20 \\sim Si3B-C19B ~
 Si3B-C20B \\sim Si3B-C18B \\sim Si3-C18
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si1 \\sim Si1B \\sim Si2 \\sim Si2B \\sim Si3 \\sim Si3B \\sim Si4 \\sim Si4B
\\sim C11 \\sim C11B \\sim C12 \\sim C12B \\sim C13 \\sim C13B \\sim C14 \\sim
C14B \\sim C15 \\sim C15B \\sim C16 \\sim C16B \\sim C17 \\sim C17B \\sim C18
\\sim C18B \\sim C19 \\sim C19B \\sim C20 \\sim C20B \\sim C21 \\sim C21B \\sim
C22 \\sim C22B \\sim C23 \\sim C23B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(Si1) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C18B) \\sim Ueq, Uanis(Si3B)
\\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(Si2B) \\sim Ueq, Uanis(C13B) \\sim Ueq,
Uanis(Si2) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(Si4) \\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C16B) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C17B)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C21B) \\sim Ueq,
Uanis(Si3) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(Si4B) \\sim Ueq, Uanis(C15B)
\\sim Ueq, Uanis(C19B) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(Si1B) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C11B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(Si1B)=Sof(Si2B)=Sof(Si3B)=Sof(Si4B)=Sof(H10)=Sof(C11B)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13B)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16B)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17B)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19B)=
 Sof(H19C)=Sof(H19A)=Sof(H19B)=Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(Si1)=Sof(Si2)=Sof(Si3)=Sof(Si4)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13)=Sof(H13D)=Sof(H13E)=Sof(H13F)=
 Sof(C14)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C17(H17)
5.b Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C12(H12D,
 H12E,H12F), C12B(H12A,H12B,H12C), C13(H13D,H13E,H13F), C13B(H13A,H13B,H13C),
 C14(H14D,H14E,H14F), C14B(H14A,H14B,H14C), C15(H15A,H15B,H15C), C15B(H15D,H15E,
 H15F), C16(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C18(H18A,H18B,H18C),
 C18B(H18D,H18E,H18F), C19(H19D,H19E,H19F), C19B(H19A,H19B,H19C), C20(H20D,H20E,
 H20F), C20B(H20A,H20B,H20C), C21(H21A,H21B,H21C), C21B(H21D,H21E,H21F),
 C22(H22A,H22B,H22C), C22B(H22D,H22E,H22F), C23(H23A,H23B,H23C), C23B(H23D,H23E,
 H23F)
;
_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
P1 P 0.50928(5) 0.34200(2) 0.49926(5) 0.04118(15) Uani 1 1 d . . . . .
Si1 Si 0.7880(3) 0.38360(14) 0.9899(3) 0.0757(8) Uani 0.507(2) 1 d D U P A 1
Si1B Si 0.7436(4) 0.38049(12) 1.0087(3) 0.0896(11) Uani 0.493(2) 1 d D U P A 2
Si2 Si 0.6316(2) 0.47541(6) 0.84121(17) 0.0703(6) Uani 0.507(2) 1 d D U P A 1
Si2B Si 0.70910(18) 0.46631(5) 0.82819(16) 0.0580(4) Uani 0.493(2) 1 d D U P A
2
Si3 Si 0.1747(2) 0.40905(9) 0.60434(18) 0.0668(5) Uani 0.507(2) 1 d D U P A 1
Si3B Si 0.22945(19) 0.43092(7) 0.6427(2) 0.0618(5) Uani 0.493(2) 1 d D U P A 2
Si4 Si 0.30095(17) 0.33170(6) 0.81829(16) 0.0525(4) Uani 0.507(2) 1 d D U P A 1
Si4B Si 0.2469(3) 0.32756(9) 0.7436(4) 0.0985(8) Uani 0.493(2) 1 d D U P A 2
Al1 Al 0.49437(6) 0.37584(2) 0.72299(6) 0.04111(16) Uani 1 1 d . . . . .
O1 O 0.47849(14) 0.38426(5) 0.56034(13) 0.0398(3) Uani 1 1 d . . . . .
O2 O 0.54282(18) 0.31445(5) 0.72304(16) 0.0556(4) Uani 1 1 d . . . . .
O3 O 0.57629(19) 0.25653(6) 0.6146(2) 0.0668(5) Uani 1 1 d . . . . .
C1 C 0.5493(2) 0.29653(7) 0.6264(2) 0.0482(5) Uani 1 1 d . . . . .
C2 C 0.3641(2) 0.32296(9) 0.3525(2) 0.0531(5) Uani 1 1 d . . . . .
C3 C 0.2650(2) 0.30922(12) 0.3961(3) 0.0690(8) Uani 1 1 d . . . . .
H3A H 0.247449 0.335925 0.435704 0.103 Uiso 1 1 calc R U . . .
H3B H 0.184600 0.299074 0.321604 0.103 Uiso 1 1 calc R U . . .
H3C H 0.300251 0.283967 0.458428 0.103 Uiso 1 1 calc R U . . .
C4 C 0.3913(3) 0.28045(11) 0.2897(3) 0.0750(8) Uani 1 1 d . . . . .
H4A H 0.453929 0.288965 0.261996 0.112 Uiso 1 1 calc R U . . .
H4B H 0.426472 0.255233 0.352210 0.112 Uiso 1 1 calc R U . . .
H4C H 0.310821 0.270340 0.215385 0.112 Uiso 1 1 calc R U . . .
C5 C 0.3091(4) 0.36368(13) 0.2552(3) 0.0906(11) Uani 1 1 d . . . . .
H5A H 0.371758 0.372344 0.227653 0.136 Uiso 1 1 calc R U . . .
H5B H 0.228219 0.354072 0.180462 0.136 Uiso 1 1 calc R U . . .
H5C H 0.292759 0.390241 0.296155 0.136 Uiso 1 1 calc R U . . .
C6 C 0.6577(3) 0.35335(10) 0.4877(3) 0.0599(6) Uani 1 1 d . . . . .
C7 C 0.7637(3) 0.36274(15) 0.6275(4) 0.0911(11) Uani 1 1 d . . . . .
H7A H 0.775523 0.335175 0.679767 0.137 Uiso 1 1 calc R U . . .
H7B H 0.844993 0.370190 0.628919 0.137 Uiso 1 1 calc R U . . .
H7C H 0.737655 0.388789 0.662229 0.137 Uiso 1 1 calc R U . . .
C8 C 0.6390(4) 0.39634(14) 0.4060(5) 0.1043(14) Uani 1 1 d . . . . .
H8A H 0.613585 0.422462 0.440996 0.156 Uiso 1 1 calc R U . . .
H8B H 0.720115 0.403670 0.406782 0.156 Uiso 1 1 calc R U . . .
H8C H 0.571459 0.390433 0.317694 0.156 Uiso 1 1 calc R U . . .
C9 C 0.6980(3) 0.31122(13) 0.4354(4) 0.0935(12) Uani 1 1 d . . . . .
H9A H 0.709310 0.284203 0.489380 0.140 Uiso 1 1 calc R U . . .
H9B H 0.630811 0.304781 0.347366 0.140 Uiso 1 1 calc R U . . .
H9C H 0.779467 0.318018 0.436455 0.140 Uiso 1 1 calc R U . . .
C10 C 0.6348(3) 0.41242(9) 0.8637(2) 0.0608(6) Uani 1 1 d . . . . .
H10 H 0.582011 0.428452 0.896556 0.073 Uiso 0.493(2) 1 calc R U P A 2
C11 C 0.8177(12) 0.4031(4) 1.1583(8) 0.117(3) Uani 0.507(2) 1 d D U P A 1
H11A H 0.813349 0.436833 1.160736 0.176 Uiso 0.507(2) 1 calc R U P A 1
H11B H 0.751538 0.389525 1.174927 0.176 Uiso 0.507(2) 1 calc R U P A 1
H11C H 0.903209 0.392598 1.223936 0.176 Uiso 0.507(2) 1 calc R U P A 1
C11B C 0.8817(12) 0.4159(4) 1.1387(10) 0.139(5) Uani 0.493(2) 1 d D U P A 2
H11D H 0.934591 0.396052 1.212276 0.209 Uiso 0.493(2) 1 calc R U P A 2
H11E H 0.935277 0.428611 1.104291 0.209 Uiso 0.493(2) 1 calc R U P A 2
H11F H 0.845963 0.441324 1.166036 0.209 Uiso 0.493(2) 1 calc R U P A 2
C12 C 0.7969(9) 0.3201(3) 0.9888(10) 0.104(3) Uani 0.507(2) 1 d D U P A 1
H12D H 0.880551 0.309844 1.058464 0.156 Uiso 0.507(2) 1 calc R U P A 1
H12E H 0.727460 0.306861 1.000832 0.156 Uiso 0.507(2) 1 calc R U P A 1
H12F H 0.787466 0.309725 0.906545 0.156 Uiso 0.507(2) 1 calc R U P A 1
C12B C 0.8538(11) 0.3411(4) 0.9729(11) 0.142(5) Uani 0.493(2) 1 d D U P A 2
H12A H 0.912213 0.323897 1.050463 0.213 Uiso 0.493(2) 1 calc R U P A 2
H12B H 0.800529 0.319268 0.904603 0.213 Uiso 0.493(2) 1 calc R U P A 2
H12C H 0.904373 0.360028 0.945455 0.213 Uiso 0.493(2) 1 calc R U P A 2
C13 C 0.9268(9) 0.4118(4) 0.9664(12) 0.152(4) Uani 0.507(2) 1 d D U P A 1
H13D H 0.920175 0.445519 0.967307 0.228 Uiso 0.507(2) 1 calc R U P A 1
H13E H 1.010873 0.401955 1.036099 0.228 Uiso 0.507(2) 1 calc R U P A 1
H13F H 0.918107 0.401845 0.884125 0.228 Uiso 0.507(2) 1 calc R U P A 1
C13B C 0.6409(13) 0.3427(4) 1.0566(10) 0.162(5) Uani 0.493(2) 1 d D U P A 2
H13A H 0.697580 0.325294 1.134319 0.243 Uiso 0.493(2) 1 calc R U P A 2
H13B H 0.583360 0.362441 1.073040 0.243 Uiso 0.493(2) 1 calc R U P A 2
H13C H 0.589402 0.321172 0.986912 0.243 Uiso 0.493(2) 1 calc R U P A 2
C14 C 0.6514(11) 0.4880(5) 0.6930(10) 0.091(3) Uani 0.507(2) 1 d D U P A 1
H14D H 0.649869 0.521517 0.679865 0.137 Uiso 0.507(2) 1 calc R U P A 1
H14E H 0.733907 0.475461 0.706767 0.137 Uiso 0.507(2) 1 calc R U P A 1
H14F H 0.580550 0.473578 0.617262 0.137 Uiso 0.507(2) 1 calc R U P A 1
C14B C 0.5955(10) 0.4904(4) 0.6565(8) 0.075(2) Uani 0.493(2) 1 d D U P A 2
H14A H 0.508086 0.494002 0.644310 0.112 Uiso 0.493(2) 1 calc R U P A 2
H14B H 0.627701 0.520443 0.646572 0.112 Uiso 0.493(2) 1 calc R U P A 2
H14C H 0.593800 0.468781 0.592491 0.112 Uiso 0.493(2) 1 calc R U P A 2
C15 C 0.7623(12) 0.5111(5) 0.9703(13) 0.123(4) Uani 0.507(2) 1 d D U P A 1
H15A H 0.748404 0.543765 0.945576 0.185 Uiso 0.507(2) 1 calc R U P A 1
H15B H 0.760282 0.506926 1.050725 0.185 Uiso 0.507(2) 1 calc R U P A 1
H15C H 0.846366 0.501248 0.981910 0.185 Uiso 0.507(2) 1 calc R U P A 1
C15B C 0.7051(11) 0.5153(4) 0.9343(10) 0.094(3) Uani 0.493(2) 1 d D U P A 2
H15D H 0.617172 0.518746 0.920812 0.141 Uiso 0.493(2) 1 calc R U P A 2
H15E H 0.763905 0.507975 1.024472 0.141 Uiso 0.493(2) 1 calc R U P A 2
H15F H 0.732252 0.544223 0.911769 0.141 Uiso 0.493(2) 1 calc R U P A 2
C16 C 0.4771(10) 0.5011(3) 0.8268(12) 0.127(3) Uani 0.507(2) 1 d D U P A 1
H16A H 0.476892 0.534627 0.814930 0.191 Uiso 0.507(2) 1 calc R U P A 1
H16B H 0.402226 0.487396 0.753087 0.191 Uiso 0.507(2) 1 calc R U P A 1
H16C H 0.472674 0.494536 0.905123 0.191 Uiso 0.507(2) 1 calc R U P A 1
C16B C 0.8776(7) 0.4592(3) 0.8529(11) 0.119(3) Uani 0.493(2) 1 d D U P A 2
H16D H 0.878701 0.434100 0.798293 0.178 Uiso 0.493(2) 1 calc R U P A 2
H16E H 0.905054 0.488014 0.830204 0.178 Uiso 0.493(2) 1 calc R U P A 2
H16F H 0.936707 0.451767 0.942908 0.178 Uiso 0.493(2) 1 calc R U P A 2
C17 C 0.3246(9) 0.3821(3) 0.7376(7) 0.0430(12) Uani 0.507(2) 1 d . U P A 1
H17 H 0.351101 0.406181 0.805906 0.052 Uiso 0.507(2) 1 calc R U P A 1
C17B C 0.3299(11) 0.3754(4) 0.7091(10) 0.0656(19) Uani 0.493(2) 1 d . U P A 2
C18 C 0.2137(10) 0.4492(4) 0.4957(9) 0.074(2) Uani 0.507(2) 1 d D U P A 1
H18A H 0.133456 0.462459 0.427769 0.111 Uiso 0.507(2) 1 calc R U P A 1
H18B H 0.271445 0.474088 0.547680 0.111 Uiso 0.507(2) 1 calc R U P A 1
H18C H 0.255862 0.431053 0.457083 0.111 Uiso 0.507(2) 1 calc R U P A 1
C18B C 0.1742(13) 0.4344(4) 0.4652(9) 0.096(3) Uani 0.493(2) 1 d D U P A 2
H18D H 0.124162 0.406755 0.422295 0.143 Uiso 0.493(2) 1 calc R U P A 2
H18E H 0.120186 0.461924 0.429019 0.143 Uiso 0.493(2) 1 calc R U P A 2
H18F H 0.249635 0.436448 0.452385 0.143 Uiso 0.493(2) 1 calc R U P A 2
C19 C 0.0993(9) 0.4483(4) 0.6785(11) 0.082(3) Uani 0.507(2) 1 d D U P A 1
H19D H 0.021060 0.462645 0.610279 0.124 Uiso 0.507(2) 1 calc R U P A 1
H19E H 0.076973 0.430015 0.734005 0.124 Uiso 0.507(2) 1 calc R U P A 1
H19F H 0.161056 0.472469 0.729318 0.124 Uiso 0.507(2) 1 calc R U P A 1
C19B C 0.0705(11) 0.4347(5) 0.6433(14) 0.111(4) Uani 0.493(2) 1 d D U P A 2
H19C H 0.017388 0.407686 0.599340 0.166 Uiso 0.493(2) 1 calc R U P A 2
H19A H 0.086714 0.435395 0.731996 0.166 Uiso 0.493(2) 1 calc R U P A 2
H19B H 0.024959 0.462897 0.598976 0.166 Uiso 0.493(2) 1 calc R U P A 2
C20 C 0.0423(6) 0.3667(3) 0.5039(7) 0.098(2) Uani 0.507(2) 1 d D U P A 1
H20D H -0.031677 0.383456 0.437126 0.147 Uiso 0.507(2) 1 calc R U P A 1
H20E H 0.074428 0.344568 0.463801 0.147 Uiso 0.507(2) 1 calc R U P A 1
H20F H 0.015614 0.350050 0.558575 0.147 Uiso 0.507(2) 1 calc R U P A 1
C20B C 0.3256(9) 0.4834(3) 0.7280(13) 0.140(4) Uani 0.493(2) 1 d D U P A 2
H20A H 0.353380 0.480973 0.819585 0.210 Uiso 0.493(2) 1 calc R U P A 2
H20B H 0.401648 0.485601 0.716111 0.210 Uiso 0.493(2) 1 calc R U P A 2
H20C H 0.272199 0.511078 0.692745 0.210 Uiso 0.493(2) 1 calc R U P A 2
C21 C 0.4488(8) 0.3195(4) 0.9773(7) 0.110(3) Uani 0.507(2) 1 d D U P A 1
H21A H 0.432768 0.292569 1.017291 0.165 Uiso 0.507(2) 1 calc R U P A 1
H21B H 0.522381 0.313194 0.963558 0.165 Uiso 0.507(2) 1 calc R U P A 1
H21C H 0.468055 0.346408 1.033528 0.165 Uiso 0.507(2) 1 calc R U P A 1
C21B C 0.0838(9) 0.3153(4) 0.5903(11) 0.149(4) Uani 0.493(2) 1 d D U P A 2
H21D H 0.038978 0.290057 0.607261 0.224 Uiso 0.493(2) 1 calc R U P A 2
H21E H 0.030088 0.343139 0.566173 0.224 Uiso 0.493(2) 1 calc R U P A 2
H21F H 0.100032 0.306419 0.520231 0.224 Uiso 0.493(2) 1 calc R U P A 2
C22 C 0.1576(9) 0.3386(5) 0.8458(12) 0.097(3) Uani 0.507(2) 1 d D U P A 1
H22A H 0.149224 0.311023 0.888724 0.146 Uiso 0.507(2) 1 calc R U P A 1
H22B H 0.170413 0.365802 0.899589 0.146 Uiso 0.507(2) 1 calc R U P A 1
H22C H 0.078977 0.342600 0.763188 0.146 Uiso 0.507(2) 1 calc R U P A 1
C22B C 0.2055(14) 0.3374(7) 0.8782(13) 0.122(4) Uani 0.493(2) 1 d D U P A 2
H22D H 0.162304 0.309942 0.887317 0.183 Uiso 0.493(2) 1 calc R U P A 2
H22E H 0.284976 0.343165 0.958901 0.183 Uiso 0.493(2) 1 calc R U P A 2
H22F H 0.148057 0.364173 0.857275 0.183 Uiso 0.493(2) 1 calc R U P A 2
C23 C 0.2664(10) 0.2747(2) 0.7227(8) 0.090(2) Uani 0.507(2) 1 d D U P A 1
H23A H 0.254965 0.249623 0.771384 0.135 Uiso 0.507(2) 1 calc R U P A 1
H23B H 0.187596 0.278154 0.640028 0.135 Uiso 0.507(2) 1 calc R U P A 1
H23C H 0.339083 0.267525 0.708348 0.135 Uiso 0.507(2) 1 calc R U P A 1
C23B C 0.3601(11) 0.2730(3) 0.8017(13) 0.120(3) Uani 0.493(2) 1 d D U P A 2
H23D H 0.316373 0.247773 0.819922 0.180 Uiso 0.493(2) 1 calc R U P A 2
H23E H 0.379842 0.263418 0.734453 0.180 Uiso 0.493(2) 1 calc R U P A 2
H23F H 0.440378 0.280749 0.879617 0.180 Uiso 0.493(2) 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
P1 O1 1.5399(15) . ?
P1 C1 1.868(2) . ?
P1 C2 1.826(2) . ?
P1 C6 1.841(2) . ?
Si1 C10 1.879(4) . ?
Si1 C11 1.928(9) . ?
Si1 C12 1.823(8) . ?
Si1 C13 1.955(9) . ?
Si1B C10 1.810(4) . ?
Si1B C11B 1.896(8) . ?
Si1B C12B 1.913(10) . ?
Si1B C13B 1.899(10) . ?
Si2 C10 1.821(3) . ?
Si2 C14 1.911(10) . ?
Si2 C15 1.857(8) . ?
Si2 C16 1.887(8) . ?
Si2B C10 1.917(3) . ?
Si2B C14B 1.933(8) . ?
Si2B C15B 1.897(9) . ?
Si2B C16B 1.865(7) . ?
Si3 C17 1.864(9) . ?
Si3 C18 1.937(8) . ?
Si3 C19 1.891(7) . ?
Si3 C20 1.872(7) . ?
Si3B C17B 1.906(11) . ?
Si3B C18B 1.873(10) . ?
Si3B C19B 1.873(10) . ?
Si3B C20B 1.856(8) . ?
Si4 C17 1.824(9) . ?
Si4 C21 1.869(7) . ?
Si4 C22 1.873(8) . ?
Si4 C23 1.912(6) . ?
Si4B C17B 1.839(11) . ?
Si4B C21B 1.923(9) . ?
Si4B C22B 1.898(11) . ?
Si4B C23B 1.946(9) . ?
Al1 O1 1.8549(16) . ?
Al1 O2 1.8478(17) . ?
Al1 C10 1.978(2) . ?
Al1 C17 2.090(8) . ?
Al1 C17B 1.856(10) . ?
O2 C1 1.287(3) . ?
O3 C1 1.215(3) . ?
C2 C3 1.535(4) . ?
C2 C4 1.538(4) . ?
C2 C5 1.542(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.533(5) . ?
C6 C8 1.514(5) . ?
C6 C9 1.532(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10 0.9900 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B H11E 0.9700 . ?
C11B H11F 0.9700 . ?
C12 H12D 0.9700 . ?
C12 H12E 0.9700 . ?
C12 H12F 0.9700 . ?
C12B H12A 0.9700 . ?
C12B H12B 0.9700 . ?
C12B H12C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 H13E 0.9700 . ?
C13 H13F 0.9700 . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
C13B H13C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 H14E 0.9700 . ?
C14 H14F 0.9700 . ?
C14B H14A 0.9700 . ?
C14B H14B 0.9700 . ?
C14B H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C15B H15E 0.9700 . ?
C15B H15F 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C16B H16E 0.9700 . ?
C16B H16F 0.9700 . ?
C17 H17 0.9900 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?
C19 H19D 0.9700 . ?
C19 H19E 0.9700 . ?
C19 H19F 0.9700 . ?
C19B H19C 0.9700 . ?
C19B H19A 0.9700 . ?
C19B H19B 0.9700 . ?
C20 H20D 0.9700 . ?
C20 H20E 0.9700 . ?
C20 H20F 0.9700 . ?
C20B H20A 0.9700 . ?
C20B H20B 0.9700 . ?
C20B H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C21B H21E 0.9700 . ?
C21B H21F 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C22B H22E 0.9700 . ?
C22B H22F 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C23B H23E 0.9700 . ?
C23B H23F 0.9700 . ?

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 P1 C1 101.26(10) . . ?
O1 P1 C2 110.90(10) . . ?
O1 P1 C6 110.01(10) . . ?
C2 P1 C1 108.01(11) . . ?
C2 P1 C6 117.50(13) . . ?
C6 P1 C1 107.84(12) . . ?
C10 Si1 C11 108.4(4) . . ?
C10 Si1 C13 104.3(4) . . ?
C11 Si1 C13 106.4(5) . . ?
C12 Si1 C10 118.0(3) . . ?
C12 Si1 C11 108.3(6) . . ?
C12 Si1 C13 110.9(6) . . ?
C10 Si1B C11B 115.3(4) . . ?
C10 Si1B C12B 109.3(4) . . ?
C10 Si1B C13B 108.2(4) . . ?
C11B Si1B C12B 95.3(7) . . ?
C11B Si1B C13B 118.7(6) . . ?
C13B Si1B C12B 109.0(6) . . ?
C10 Si2 C14 108.6(5) . . ?
C10 Si2 C15 118.4(5) . . ?
C10 Si2 C16 110.5(3) . . ?
C15 Si2 C14 103.2(7) . . ?
C15 Si2 C16 103.5(6) . . ?
C16 Si2 C14 112.6(5) . . ?
C10 Si2B C14B 111.2(3) . . ?
C15B Si2B C10 106.9(5) . . ?
C15B Si2B C14B 101.8(5) . . ?
C16B Si2B C10 116.0(4) . . ?
C16B Si2B C14B 109.9(5) . . ?
C16B Si2B C15B 110.1(5) . . ?
C17 Si3 C18 112.1(4) . . ?
C17 Si3 C19 108.5(4) . . ?
C17 Si3 C20 114.7(4) . . ?
C19 Si3 C18 105.7(6) . . ?
C20 Si3 C18 110.8(4) . . ?
C20 Si3 C19 104.4(4) . . ?
C18B Si3B C17B 108.3(5) . . ?
C18B Si3B C19B 101.5(7) . . ?
C19B Si3B C17B 117.7(6) . . ?
C20B Si3B C17B 111.2(5) . . ?
C20B Si3B C18B 110.6(6) . . ?
C20B Si3B C19B 107.2(6) . . ?
C17 Si4 C21 111.7(4) . . ?
C17 Si4 C22 112.6(5) . . ?
C17 Si4 C23 114.1(3) . . ?
C21 Si4 C22 108.6(5) . . ?
C21 Si4 C23 105.1(5) . . ?
C22 Si4 C23 104.0(5) . . ?
C17B Si4B C21B 108.6(5) . . ?
C17B Si4B C22B 117.1(6) . . ?
C17B Si4B C23B 109.4(4) . . ?
C21B Si4B C23B 112.4(6) . . ?
C22B Si4B C21B 105.9(6) . . ?
C22B Si4B C23B 103.5(7) . . ?
O1 Al1 C10 115.14(10) . . ?
O1 Al1 C17 117.1(2) . . ?
O1 Al1 C17B 109.5(3) . . ?
O2 Al1 O1 89.99(7) . . ?
O2 Al1 C10 111.92(10) . . ?
O2 Al1 C17 112.8(2) . . ?
O2 Al1 C17B 107.5(3) . . ?
C10 Al1 C17 108.8(2) . . ?
C17B Al1 C10 118.9(3) . . ?
P1 O1 Al1 117.10(8) . . ?
C1 O2 Al1 122.02(14) . . ?
O2 C1 P1 109.60(15) . . ?
O3 C1 P1 122.8(2) . . ?
O3 C1 O2 127.6(2) . . ?
C3 C2 P1 105.48(17) . . ?
C3 C2 C4 109.2(2) . . ?
C3 C2 C5 109.5(3) . . ?
C4 C2 P1 112.18(18) . . ?
C4 C2 C5 110.4(3) . . ?
C5 C2 P1 109.9(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 P1 104.6(2) . . ?
C8 C6 P1 110.1(2) . . ?
C8 C6 C7 109.6(3) . . ?
C8 C6 C9 111.1(3) . . ?
C9 C6 P1 112.3(2) . . ?
C9 C6 C7 109.0(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 Al1 121.25(18) . . ?
Si1B C10 Si2B 115.32(19) . . ?
Si1B C10 Al1 116.36(18) . . ?
Si1B C10 H10 98.7 . . ?
Si2 C10 Si1 119.68(18) . . ?
Si2 C10 Al1 116.89(14) . . ?
Si2B C10 Al1 121.61(14) . . ?
Si2B C10 H10 98.7 . . ?
Al1 C10 H10 98.7 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1B C11B H11D 109.5 . . ?
Si1B C11B H11E 109.5 . . ?
Si1B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si1 C12 H12D 109.5 . . ?
Si1 C12 H12E 109.5 . . ?
Si1 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
Si1B C12B H12A 109.5 . . ?
Si1B C12B H12B 109.5 . . ?
Si1B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
Si1 C13 H13D 109.5 . . ?
Si1 C13 H13E 109.5 . . ?
Si1 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
Si1B C13B H13A 109.5 . . ?
Si1B C13B H13B 109.5 . . ?
Si1B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
Si2 C14 H14D 109.5 . . ?
Si2 C14 H14E 109.5 . . ?
Si2 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
Si2B C14B H14A 109.5 . . ?
Si2B C14B H14B 109.5 . . ?
Si2B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2B C15B H15D 109.5 . . ?
Si2B C15B H15E 109.5 . . ?
Si2B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2B C16B H16D 109.5 . . ?
Si2B C16B H16E 109.5 . . ?
Si2B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
Si3 C17 Al1 120.7(4) . . ?
Si3 C17 H17 101.1 . . ?
Si4 C17 Si3 116.7(5) . . ?
Si4 C17 Al1 111.7(4) . . ?
Si4 C17 H17 101.1 . . ?
Al1 C17 H17 101.1 . . ?
Si4B C17B Si3B 115.1(5) . . ?
Si4B C17B Al1 128.7(6) . . ?
Al1 C17B Si3B 116.1(6) . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3B C18B H18D 109.5 . . ?
Si3B C18B H18E 109.5 . . ?
Si3B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
Si3 C19 H19D 109.5 . . ?
Si3 C19 H19E 109.5 . . ?
Si3 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
Si3B C19B H19C 109.5 . . ?
Si3B C19B H19A 109.5 . . ?
Si3B C19B H19B 109.5 . . ?
H19C C19B H19A 109.5 . . ?
H19C C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
Si3 C20 H20D 109.5 . . ?
Si3 C20 H20E 109.5 . . ?
Si3 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
Si3B C20B H20A 109.5 . . ?
Si3B C20B H20B 109.5 . . ?
Si3B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4B C21B H21D 109.5 . . ?
Si4B C21B H21E 109.5 . . ?
Si4B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4B C22B H22D 109.5 . . ?
Si4B C22B H22E 109.5 . . ?
Si4B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4B C23B H23D 109.5 . . ?
Si4B C23B H23E 109.5 . . ?
Si4B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 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
Al1 O2 C1 P1 2.0(2) . . . . ?
Al1 O2 C1 O3 -177.80(19) . . . . ?
O1 P1 C1 O2 -1.94(17) . . . . ?
O1 P1 C1 O3 177.88(19) . . . . ?
O1 P1 C2 C3 -60.7(2) . . . . ?
O1 P1 C2 C4 -179.5(2) . . . . ?
O1 P1 C2 C5 57.2(2) . . . . ?
O1 P1 C6 C7 58.4(2) . . . . ?
O1 P1 C6 C8 -59.3(3) . . . . ?
O1 P1 C6 C9 176.4(2) . . . . ?
O1 Al1 O2 C1 -1.17(18) . . . . ?
O1 Al1 C17B Si3B -60.9(6) . . . . ?
O1 Al1 C17B Si4B 115.9(6) . . . . ?
O2 Al1 O1 P1 -0.38(10) . . . . ?
O2 Al1 C17B Si3B -157.3(4) . . . . ?
O2 Al1 C17B Si4B 19.5(7) . . . . ?
C1 P1 O1 Al1 1.22(11) . . . . ?
C1 P1 C2 C3 49.4(2) . . . . ?
C1 P1 C2 C4 -69.4(2) . . . . ?
C1 P1 C2 C5 167.4(2) . . . . ?
C1 P1 C6 C7 -51.2(2) . . . . ?
C1 P1 C6 C8 -168.9(2) . . . . ?
C1 P1 C6 C9 66.8(3) . . . . ?
C2 P1 O1 Al1 115.65(12) . . . . ?
C2 P1 C1 O2 -118.50(17) . . . . ?
C2 P1 C1 O3 61.3(2) . . . . ?
C2 P1 C6 C7 -173.5(2) . . . . ?
C2 P1 C6 C8 68.9(3) . . . . ?
C2 P1 C6 C9 -55.5(3) . . . . ?
C6 P1 O1 Al1 -112.66(13) . . . . ?
C6 P1 C1 O2 113.57(18) . . . . ?
C6 P1 C1 O3 -66.6(2) . . . . ?
C6 P1 C2 C3 171.55(18) . . . . ?
C6 P1 C2 C4 52.8(3) . . . . ?
C6 P1 C2 C5 -70.5(3) . . . . ?
C10 Al1 O1 P1 113.97(12) . . . . ?
C10 Al1 O2 C1 -118.42(19) . . . . ?
C10 Al1 C17B Si3B 74.3(6) . . . . ?
C10 Al1 C17B Si4B -108.9(6) . . . . ?
C11 Si1 C10 Si2 67.8(5) . . . . ?
C11 Si1 C10 Al1 -129.5(4) . . . . ?
C11B Si1B C10 Si2B 25.5(7) . . . . ?
C11B Si1B C10 Al1 177.3(6) . . . . ?
C12 Si1 C10 Si2 -168.8(5) . . . . ?
C12 Si1 C10 Al1 -6.1(6) . . . . ?
C12B Si1B C10 Si2B -80.4(5) . . . . ?
C12B Si1B C10 Al1 71.5(5) . . . . ?
C13 Si1 C10 Si2 -45.3(5) . . . . ?
C13 Si1 C10 Al1 117.5(4) . . . . ?
C13B Si1B C10 Si2B 161.1(5) . . . . ?
C13B Si1B C10 Al1 -47.1(5) . . . . ?
C14 Si2 C10 Si1 101.0(4) . . . . ?
C14 Si2 C10 Al1 -62.5(4) . . . . ?
C15 Si2 C10 Si1 -16.1(7) . . . . ?
C15 Si2 C10 Al1 -179.5(7) . . . . ?
C16 Si2 C10 Si1 -135.1(4) . . . . ?
C16 Si2 C10 Al1 61.5(4) . . . . ?
C17 Al1 O1 P1 -116.2(3) . . . . ?
C17 Al1 O2 C1 118.4(3) . . . . ?
C17B Al1 O1 P1 -109.0(4) . . . . ?
C17B Al1 O2 C1 109.3(4) . . . . ?
C18 Si3 C17 Si4 -163.1(4) . . . . ?
C18 Si3 C17 Al1 -22.0(6) . . . . ?
C19 Si3 C17 Si4 80.6(5) . . . . ?
C19 Si3 C17 Al1 -138.2(5) . . . . ?
C20 Si3 C17 Si4 -35.6(4) . . . . ?
C20 Si3 C17 Al1 105.5(5) . . . . ?
C21 Si4 C17 Si3 -163.0(4) . . . . ?
C21 Si4 C17 Al1 52.5(5) . . . . ?
C21B Si4B C17B Si3B 54.0(7) . . . . ?
C21B Si4B C17B Al1 -122.8(7) . . . . ?
C22 Si4 C17 Si3 -40.4(6) . . . . ?
C22 Si4 C17 Al1 175.0(5) . . . . ?
C22B Si4B C17B Si3B -65.7(8) . . . . ?
C22B Si4B C17B Al1 117.4(8) . . . . ?
C23 Si4 C17 Si3 77.9(5) . . . . ?
C23 Si4 C17 Al1 -66.6(5) . . . . ?
C23B Si4B C17B Si3B 177.1(6) . . . . ?
C23B Si4B C17B Al1 0.2(9) . . . . ?

_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 1.275
_oxdiff_exptl_absorpt_empirical_full_min 0.859
####################################################################### 
# 
# 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_compound7d
_database_code_depnum_ccdc_archive 'CCDC 2151909'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

# was wickemeyer48

_audit_creation_date             2021-05-06
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H78 Al2 O4 Si8'
_chemical_formula_sum            'C30 H78 Al2 O4 Si8'
_chemical_formula_weight         781.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H78 Al2 O4 Si8'
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'
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                   14.9120(3)
_cell_length_b                   9.33098(17)
_cell_length_c                   17.8266(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.662(3)
_cell_angle_gamma                90
_cell_volume                     2399.69(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32985
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4670
_cell_measurement_theta_min      4.9970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.681
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 5 0.1032
5 0 -1 0.0633
-5 0 2 0.1434
0 -5 2 0.0346
0 5 -2 0.0346
5 0 -4 0.0814
-3 -1 -5 0.1757

_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.069
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
-2.9797 -0.0866 4.9999 0.0403 -0.3728 0.2977
4.9971 0.1452 -1.0110 0.0333 0.4984 0.1390
-4.9929 -0.1451 2.0095 -0.0196 -0.5152 -0.0524
0.3836 -4.9938 1.8864 0.8424 -0.0523 0.0409
-0.3836 4.9938 -1.8864 -0.8424 0.0523 -0.0409
4.9844 0.1448 -4.0065 -0.0078 0.5487 -0.1209
-2.9469 -1.0866 -5.0070 0.0662 -0.2089 -0.5949

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29223
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.809
_diffrn_reflns_theta_min         5.873
_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 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    1.00    --  -38.50  57.00  90.00   94
  2  ω    -59.00  33.00   1.00    1.00    --  -38.50  37.00   0.00   92
  3  ω    -72.00  39.00   1.00    1.00    --  -38.50  19.00 -90.00  111
  4  ω    -59.00  33.00   1.00    1.00    --  -38.50  37.00 150.00   92
  5  ω     13.00  42.00   1.00    1.00    --   42.70  77.00-100.96   29
  6  ω     18.00 111.00   1.00    1.00    --   42.70  57.00 120.00   93
  7  ω     22.00 114.00   1.00    1.00    --   42.70  37.00 -30.00   92
  8  ω     12.00  42.00   1.00    1.00    --   42.70  79.00  32.60   30
  9  ω     18.00 111.00   1.00    1.00    --   42.70  57.00   0.00   93
 10  ω     11.00  42.00   1.00    1.00    --   42.70  82.00 171.10   31
 11  ω     12.00  42.00   1.00    1.00    --   42.70  78.00 -44.90   30
 12  ω     15.00 112.00   1.00    1.00    --   42.70  67.00-139.83   97
 13  ω     18.00 111.00   1.00    1.00    --   42.70  57.00-180.00   93
 14  ω     12.00  42.00   1.00    1.00    --   42.70  79.00  89.74   30
 15  ω     27.00  97.00   1.00    1.00    --   42.70-125.00 -90.00   70
 16  ω     12.00  42.00   1.00    1.00    --   42.70  79.00  60.98   30
 17  ω     84.00 178.00   1.00    3.50    --  111.00  66.00  58.89   94
 18  ω     84.00 178.00   1.00    3.50    --  111.00  66.00   4.60   94
 19  ω     87.00 178.00   1.00    3.50    --  111.00  50.00 154.23   91
 20  ω     87.00 178.00   1.00    3.50    --  111.00  54.00 -73.06   91
 21  ω     37.00 109.00   1.00    3.50    --  111.00-110.00  89.07   72
 22  ω     89.00 178.00   1.00    3.50    --  111.00  45.00 150.00   89
 23  ω     85.00 178.00   1.00    3.50    --  111.00  61.00 150.00   93
 24  ω     31.00 107.00   1.00    3.50    --  111.00 -94.00-150.00   76
 25  ω     43.00 137.00   1.00    3.50    --  111.00 -61.00 -30.00   94
 26  ω     84.00 178.00   1.00    3.50    --  111.00  63.00 109.41   94
 27  ω     50.00 110.00   1.00    3.50    --  111.00-117.00   2.17   60
 28  ω    122.00 176.00   1.00    3.50    --  111.00  68.00  83.82   54
 29  ω     83.00 178.00   1.00    3.50    --  111.00  67.00 -48.85   95
 30  ω     83.00 119.00   1.00    3.50    --  111.00  68.00  83.82   36
 31  ω    123.00 176.00   1.00    3.50    --  111.00  45.00   0.00   53
 32  ω    113.00 178.00   1.00    3.50    --  111.00  59.00 164.62   65
 33  ω     87.00 119.00   1.00    3.50    --  111.00  54.00  50.36   32
 34  ω     85.00 178.00   1.00    3.50    --  111.00  61.00  18.09   93
 35  ω     89.00 118.00   1.00    3.50    --  111.00  45.00   0.00   29
 36  ω     85.00 112.00   1.00    3.50    --  111.00  61.00 120.00   27
 37  ω    126.00 176.00   1.00    3.50    --  111.00  61.00 120.00   50
 38  ω     43.00 136.00   1.00    3.50    --  111.00 -61.00 120.00   93
 39  ω     85.00 111.00   1.00    3.50    --  111.00  61.00   0.00   26
 40  ω     85.00 112.00   1.00    3.50    --  111.00  61.00-120.00   27
 41  ω     85.00 114.00   1.00    3.50    --  111.00  61.00 -30.00   29
 42  ω     89.00 171.00   1.00    3.50    --  111.00  45.00-120.00   82
 43  ω     85.00 177.00   1.00    3.50    --  111.00  61.00 -90.00   92
 44  ω     85.00 111.00   1.00    3.50    --  111.00  61.00-180.00   26
 45  ω     85.00 120.00   1.00    3.50    --  111.00  61.00-150.00   35
 46  ω     85.00 112.00   1.00    3.50    --  111.00  59.00 164.62   27
 47  ω    116.00 141.00   1.00    3.50    --  111.00 -77.00 -90.00   25
 48  ω     85.00 112.00   1.00    3.50    --  111.00  61.00 -60.00   27
 49  ω     37.00  68.00   1.00    3.50    --  111.00 -94.00 -90.00   31
 50  ω     70.00 107.00   1.00    3.50    --  111.00 -94.00 -90.00   37
 51  ω     89.00 117.00   1.00    3.50    --  111.00  45.00  90.00   28
 52  ω     84.00 111.00   1.00    3.50    --  111.00  64.00 -68.27   27
 53  ω    130.00 173.00   1.00    3.50    --  111.00  59.00-161.29   43
 54  ω     86.00 113.00   1.00    3.50    --  111.00  61.00  30.00   27
 55  ω     48.00  84.00   1.00    3.50    --  111.00 -77.00 -90.00   36
 56  ω     84.00 110.00   1.00    3.50    --  111.00  63.00  51.81   26
 57  ω     31.00 107.00   1.00    3.50    --  111.00 -94.00 120.00   76
 58  ω     85.00 123.00   1.00    3.50    --  111.00  59.00-161.29   38
 59  ω     85.00 112.00   1.00    3.50    --  111.00  59.00-100.96   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      0.0141606000
_diffrn_orient_matrix_UB_12      -0.1624223000
_diffrn_orient_matrix_UB_13      0.0136872000
_diffrn_orient_matrix_UB_21      0.0959333000
_diffrn_orient_matrix_UB_22      0.0113523000
_diffrn_orient_matrix_UB_23      -0.0171990000
_diffrn_orient_matrix_UB_31      0.0445132000
_diffrn_orient_matrix_UB_32      0.0279244000
_diffrn_orient_matrix_UB_33      0.0865570000
_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                4818
_reflns_number_total             4967
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.058
_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)+(0.0581P)²+0.8601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0940
_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 Aromatic/amide H refined with riding coordinates:
 C15(H15)
2.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
Si1 Si 0.40668(2) 0.77395(4) 0.27487(2) 0.01844(10) Uani 1 1 d . . . . .
Si2 Si 0.46176(2) 0.47134(4) 0.21887(2) 0.01720(10) Uani 1 1 d . . . . .
Si3 Si 0.75317(2) 0.65444(4) 0.38509(2) 0.01846(10) Uani 1 1 d . . . . .
Si4 Si 0.74089(3) 0.35562(4) 0.46408(2) 0.02080(10) Uani 1 1 d . . . . .
Al1 Al 0.55407(3) 0.54129(4) 0.39433(2) 0.01504(10) Uani 1 1 d . . . . .
O1 O 0.56507(7) 0.67700(10) 0.47161(5) 0.01951(19) Uani 1 1 d . . . . .
O2 O 0.49421(7) 0.60837(10) 0.56157(6) 0.0214(2) Uani 1 1 d . . . . .
C1 C 0.45384(9) 0.58901(13) 0.30239(7) 0.0164(2) Uani 1 1 d . . . . .
H1 H 0.399800 0.544150 0.317089 0.020 Uiso 1 1 calc R . . . .
C2 C 0.42384(11) 0.90040(15) 0.35964(9) 0.0272(3) Uani 1 1 d . . . . .
H2A H 0.396911 0.858522 0.399405 0.041 Uiso 1 1 calc GR . . . .
H2B H 0.393258 0.991821 0.342222 0.041 Uiso 1 1 calc GR . . . .
H2C H 0.490268 0.916665 0.381422 0.041 Uiso 1 1 calc GR . . . .
C3 C 0.27764(10) 0.76289(17) 0.23294(9) 0.0262(3) Uani 1 1 d . . . . .
H3A H 0.264663 0.710822 0.183621 0.039 Uiso 1 1 calc GR . . . .
H3B H 0.251849 0.859838 0.224123 0.039 Uiso 1 1 calc GR . . . .
H3C H 0.249244 0.712251 0.269253 0.039 Uiso 1 1 calc GR . . . .
C4 C 0.45341(10) 0.86563(16) 0.19908(8) 0.0256(3) Uani 1 1 d . . . . .
H4A H 0.519108 0.888085 0.220533 0.038 Uiso 1 1 calc GR . . . .
H4B H 0.418836 0.954454 0.182950 0.038 Uiso 1 1 calc GR . . . .
H4C H 0.446681 0.802230 0.154167 0.038 Uiso 1 1 calc GR . . . .
C5 C 0.35449(11) 0.47690(16) 0.13685(8) 0.0274(3) Uani 1 1 d . . . . .
H5A H 0.300251 0.455788 0.156565 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.359318 0.405353 0.097817 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.347827 0.572473 0.113287 0.041 Uiso 1 1 calc GR . . . .
C6 C 0.56024(10) 0.51817(16) 0.17525(8) 0.0255(3) Uani 1 1 d . . . . .
H6A H 0.553176 0.617251 0.156443 0.038 Uiso 1 1 calc GR . . . .
H6B H 0.559815 0.453394 0.131886 0.038 Uiso 1 1 calc GR . . . .
H6C H 0.619102 0.508279 0.214665 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.47579(10) 0.27992(14) 0.25278(8) 0.0217(3) Uani 1 1 d . . . . .
H7A H 0.536040 0.268158 0.290177 0.033 Uiso 1 1 calc GR . . . .
H7B H 0.472446 0.216646 0.208276 0.033 Uiso 1 1 calc GR . . . .
H7C H 0.426210 0.255181 0.277557 0.033 Uiso 1 1 calc GR . . . .
C8 C 0.68127(9) 0.49248(14) 0.39173(7) 0.0172(2) Uani 1 1 d . . . . .
H8 H 0.673825 0.443770 0.340553 0.021 Uiso 1 1 calc R . . . .
C9 C 0.68172(11) 0.80234(16) 0.32891(9) 0.0293(3) Uani 1 1 d . . . . .
H9A H 0.653464 0.769604 0.275966 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.721362 0.885436 0.327273 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.632902 0.829410 0.354087 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.84416(11) 0.61412(18) 0.33254(10) 0.0325(3) Uani 1 1 d . . . . .
H10A H 0.889468 0.547072 0.363252 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.875549 0.703082 0.324755 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.815088 0.571085 0.282097 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.81000(12) 0.73094(19) 0.48254(9) 0.0334(3) Uani 1 1 d . . . . .
H11A H 0.762770 0.751872 0.510500 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.842546 0.819508 0.476032 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.854462 0.661518 0.512130 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.86828(11) 0.3377(2) 0.47049(11) 0.0368(4) Uani 1 1 d . . . . .
H12A H 0.876982 0.313994 0.419241 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.894634 0.261306 0.507207 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.899578 0.428378 0.488368 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.69042(12) 0.17301(16) 0.43642(9) 0.0308(3) Uani 1 1 d . . . . .
H13A H 0.623950 0.174514 0.433636 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.721323 0.103001 0.475427 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.699657 0.146187 0.385748 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.72906(11) 0.40243(17) 0.56349(8) 0.0281(3) Uani 1 1 d . . . . .
H14A H 0.752743 0.499517 0.577009 0.042 Uiso 1 1 calc GR . . . .
H14B H 0.764667 0.334130 0.601255 0.042 Uiso 1 1 calc GR . . . .
H14C H 0.663593 0.398095 0.564119 0.042 Uiso 1 1 calc GR . . . .
C15 C 0.54131(9) 0.69273(14) 0.53378(7) 0.0189(3) Uani 1 1 d . . . . .
H15 H 0.561436 0.777782 0.562384 0.023 Uiso 1 1 calc R . . . .


_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
Si1 C1 1.8811(13) . ?
Si1 C2 1.8830(15) . ?
Si1 C3 1.8826(15) . ?
Si1 C4 1.8760(14) . ?
Si2 C1 1.8776(13) . ?
Si2 C5 1.8750(15) . ?
Si2 C6 1.8790(14) . ?
Si2 C7 1.8803(14) . ?
Si3 C8 1.8739(13) . ?
Si3 C9 1.8715(16) . ?
Si3 C10 1.8718(15) . ?
Si3 C11 1.8708(16) . ?
Si4 C8 1.8720(13) . ?
Si4 C12 1.8814(16) . ?
Si4 C13 1.8775(16) . ?
Si4 C14 1.8764(15) . ?
Al1 O1 1.8477(10) . ?
Al1 O2 1.8366(10) 3_666 ?
Al1 C1 1.9693(13) . ?
Al1 C8 1.9626(13) . ?
O1 C15 1.2548(16) . ?
O2 C15 1.2387(16) . ?
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 H15 0.9500 . ?

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 Si1 C2 113.56(6) . . ?
C1 Si1 C3 109.29(6) . . ?
C3 Si1 C2 105.70(7) . . ?
C4 Si1 C1 115.07(6) . . ?
C4 Si1 C2 107.01(7) . . ?
C4 Si1 C3 105.52(7) . . ?
C1 Si2 C6 113.88(6) . . ?
C1 Si2 C7 108.96(6) . . ?
C5 Si2 C1 112.94(6) . . ?
C5 Si2 C6 105.82(7) . . ?
C5 Si2 C7 106.29(7) . . ?
C6 Si2 C7 108.59(6) . . ?
C9 Si3 C8 111.78(6) . . ?
C9 Si3 C10 105.49(8) . . ?
C10 Si3 C8 111.61(7) . . ?
C11 Si3 C8 112.40(7) . . ?
C11 Si3 C9 106.16(8) . . ?
C11 Si3 C10 109.03(8) . . ?
C8 Si4 C12 113.50(7) . . ?
C8 Si4 C13 110.44(6) . . ?
C8 Si4 C14 110.49(6) . . ?
C13 Si4 C12 105.46(8) . . ?
C14 Si4 C12 107.35(8) . . ?
C14 Si4 C13 109.39(7) . . ?
O1 Al1 C1 111.77(5) . . ?
O1 Al1 C8 105.82(5) . . ?
O2 Al1 O1 99.93(4) 3_666 . ?
O2 Al1 C1 103.35(5) 3_666 . ?
O2 Al1 C8 108.64(5) 3_666 . ?
C8 Al1 C1 124.56(5) . . ?
C15 O1 Al1 138.34(9) . . ?
C15 O2 Al1 167.89(10) . 3_666 ?
Si1 C1 Al1 125.41(7) . . ?
Si1 C1 H1 100.3 . . ?
Si2 C1 Si1 115.09(6) . . ?
Si2 C1 Al1 109.93(6) . . ?
Si2 C1 H1 100.3 . . ?
Al1 C1 H1 100.3 . . ?
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 112.72(7) . . ?
Si3 C8 H8 104.0 . . ?
Si4 C8 Si3 114.47(7) . . ?
Si4 C8 Al1 115.81(6) . . ?
Si4 C8 H8 104.0 . . ?
Al1 C8 H8 104.0 . . ?
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 . . ?
O1 C15 H15 116.8 . . ?
O2 C15 O1 126.47(12) . . ?
O2 C15 H15 116.8 . . ?

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
Al1 O1 C15 O2 -3.0(2) . . . . ?
Al1 O2 C15 O1 68.1(5) 3_666 . . . ?
O2 Al1 O1 C15 -8.83(15) 3_666 . . . ?
C1 Al1 O1 C15 99.98(14) . . . . ?
C2 Si1 C1 Si2 -167.45(7) . . . . ?
C2 Si1 C1 Al1 -24.84(10) . . . . ?
C3 Si1 C1 Si2 74.82(8) . . . . ?
C3 Si1 C1 Al1 -142.57(8) . . . . ?
C4 Si1 C1 Si2 -43.65(9) . . . . ?
C4 Si1 C1 Al1 98.96(9) . . . . ?
C5 Si2 C1 Si1 -45.66(9) . . . . ?
C5 Si2 C1 Al1 166.10(6) . . . . ?
C6 Si2 C1 Si1 75.08(9) . . . . ?
C6 Si2 C1 Al1 -73.16(8) . . . . ?
C7 Si2 C1 Si1 -163.54(7) . . . . ?
C7 Si2 C1 Al1 48.23(8) . . . . ?
C8 Al1 O1 C15 -121.59(14) . . . . ?
C9 Si3 C8 Si4 -167.39(7) . . . . ?
C9 Si3 C8 Al1 -32.23(9) . . . . ?
C10 Si3 C8 Si4 74.73(9) . . . . ?
C10 Si3 C8 Al1 -150.11(8) . . . . ?
C11 Si3 C8 Si4 -48.13(10) . . . . ?
C11 Si3 C8 Al1 87.03(9) . . . . ?
C12 Si4 C8 Si3 -36.09(10) . . . . ?
C12 Si4 C8 Al1 -169.82(8) . . . . ?
C13 Si4 C8 Si3 -154.28(7) . . . . ?
C13 Si4 C8 Al1 71.99(9) . . . . ?
C14 Si4 C8 Si3 84.55(8) . . . . ?
C14 Si4 C8 Al1 -49.19(9) . . . . ?

_olex2_date_sample_data_collection 2021-05-06
_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 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 2151908'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

# was wickemeyer44_auto

_audit_creation_date             2021-04-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H58 Al O3 P Si4'
_chemical_formula_sum            'C23 H58 Al O3 P Si4'
_chemical_formula_weight         553.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H58AlO3PSi4
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'
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                   12.51484(16)
_cell_length_b                   16.89311(17)
_cell_length_c                   17.04953(18)
_cell_angle_alpha                84.6973(8)
_cell_angle_beta                 76.7333(10)
_cell_angle_gamma                75.2570(10)
_cell_volume                     3390.60(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    86736
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.3160
_cell_measurement_theta_min      2.6870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 7 5 0.0555
-4 8 -1 0.1064
-8 -3 -5 0.1088
-5 -10 -5 0.0970
3 -9 0 0.0960
4 0 10 0.1368
8 2 5 0.1049
6 3 -5 0.1115
1 2 -10 0.0972
-8 -3 1 0.0596
-1 -7 -9 0.1126
0 7 8 0.1297

_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.166
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
6.6600 7.4856 5.4594 0.2965 0.4856 0.8224
-4.1019 7.7442 -0.9792 0.4321 0.7051 -0.5622
-7.8329 -2.9834 -5.2981 -0.0591 -0.0980 -0.9934
-5.0086 -9.5272 -4.8576 -0.4170 -0.6820 -0.6009
3.3488 -8.5063 0.3781 -0.4615 -0.7532 0.4688
4.0184 -0.3627 10.3789 -0.6076 0.3725 0.7015
7.8622 1.8142 4.9803 0.0081 -0.0041 1.0000
6.2508 2.8934 -4.8517 0.6945 -0.4247 0.5808
1.2054 2.0631 -10.0757 0.8476 -0.5190 -0.1102
-7.7543 -2.7269 0.7815 -0.4525 0.2763 -0.8478
-1.3529 -7.4314 -8.5940 0.0754 -0.9555 -0.2853
-0.3551 7.3308 7.8060 -0.0787 0.9943 0.0722

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            124304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.486
_diffrn_reflns_theta_min         2.664
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    1.00    --  -38.50  57.00-180.00   94
  2  ω   -124.00  47.00   1.00    1.00    --  -38.50   0.00  60.00  171
  3  ω    -59.00  33.00   1.00    1.00    --  -38.50  37.00 120.00   92
  4  ω    -59.00  33.00   1.00    1.00    --  -38.50  37.00 -90.00   92
  5  ω     18.00 111.00   1.00    1.00    --   42.70  57.00 150.00   93
  6  ω     11.00  42.00   1.00    1.00    --   42.70  82.00 -70.77   31
  7  ω     15.00 112.00   1.00    1.00    --   42.70  68.00  50.09   97
  8  ω     11.00  42.00   1.00    1.00    --   42.70  82.00-136.85   31
  9  ω     12.00  42.00   1.00    1.00    --   42.70  79.00-158.33   30
 10  ω     18.00 111.00   1.00    1.00    --   42.70  57.00 -30.00   93
 11  ω     12.00  42.00   1.00    1.00    --   42.70  78.00  -1.86   30
 12  ω     22.00 114.00   1.00    1.00    --   42.70  37.00 -90.00   92
 13  ω     11.00  42.00   1.00    1.00    --   42.70  82.00 142.49   31
 14  ω     12.00  42.00   1.00    1.00    --   42.70  79.00  97.27   30
 15  ω     27.00  97.00   1.00    1.00    --   42.70-125.00  30.00   70
 16  ω     87.00 178.00   1.00    1.00    --  111.00  50.00 -94.23   91
 17  ω     85.00 178.00   1.00    1.00    --  111.00  62.00 130.78   93
 18  ω     87.00 178.00   1.00    1.00    --  111.00  53.00  80.66   91
 19  ω     84.00 178.00   1.00    1.00    --  111.00  65.00-104.03   94
 20  ω     85.00 178.00   1.00    1.00    --  111.00  61.00 -55.17   93
 21  ω     89.00 178.00   1.00    1.00    --  111.00  43.00  41.17   89
 22  ω     38.00 109.00   1.00    1.00    --  111.00-111.00  20.64   71
 23  ω     37.00 108.00   1.00    1.00    --  111.00-109.00  50.91   71
 24  ω     85.00 178.00   1.00    1.00    --  111.00  61.00  30.00   93
 25  ω     85.00 178.00   1.00    1.00    --  111.00  61.00 150.00   93
 26  ω     38.00 109.00   1.00    1.00    --  111.00-111.00 173.21   71
 27  ω     41.00 113.00   1.00    1.00    --  111.00-125.00 -30.00   72
 28  ω     31.00 107.00   1.00    1.00    --  111.00 -94.00  90.00   76
 29  ω     37.00 109.00   1.00    1.00    --  111.00-108.00-125.60   72
 30  ω     87.00 178.00   1.00    1.00    --  111.00  54.00 103.67   91
 31  ω     84.00 178.00   1.00    1.00    --  111.00  65.00   3.73   94
 32  ω     86.00 178.00   1.00    1.00    --  111.00  56.00 -79.27   92
 33  ω     85.00 178.00   1.00    1.00    --  111.00  60.00 112.61   93
 34  ω     85.00 178.00   1.00    1.00    --  111.00  61.00-150.00   93
 35  ω     85.00 178.00   1.00    1.00    --  111.00  61.00-120.00   93
 36  ω     84.00 178.00   1.00    1.00    --  111.00  64.00 -44.99   94
 37  ω     43.00 137.00   1.00    1.00    --  111.00 -61.00  60.00   94
 38  ω     85.00 178.00   1.00    1.00    --  111.00  61.00   0.00   93
 39  ω     85.00 178.00   1.00    1.00    --  111.00  61.00 -30.00   93
 40  ω     85.00 178.00   1.00    1.00    --  111.00  61.00 120.00   93
 41  ω     89.00 178.00   1.00    1.00    --  111.00  45.00  60.00   89
 42  ω     85.00 178.00   1.00    1.00    --  111.00  61.00-180.00   93
 43  ω     89.00 178.00   1.00    1.00    --  111.00  45.00-180.00   89
 44  ω     85.00 178.00   1.00    1.00    --  111.00  61.00  60.00   93
 45  ω     85.00 178.00   1.00    1.00    --  111.00  61.00  90.00   93
 46  ω     85.00 178.00   1.00    1.00    --  111.00  62.00-134.16   93
 47  ω     89.00 178.00   1.00    1.00    --  111.00  45.00   0.00   89
 48  ω     43.00 137.00   1.00    1.00    --  111.00 -61.00-150.00   94
 49  ω     82.00 178.00   1.00    1.00    --  111.00  71.00 -81.80   96
 50  ω     86.00 178.00   1.00    1.00    --  111.00  57.00 176.14   92
 51  ω     82.00 178.00   1.00    1.00    --  111.00  71.00-177.85   96
 52  ω     84.00 178.00   1.00    1.00    --  111.00  65.00  76.62   94
 53  ω   -110.00 -18.00   1.00    1.00    --  -38.50 -37.00 120.00   92
 54  ω     18.00 111.00   1.00    1.00    --   42.70  57.00 -60.00   93
 55  ω     27.00  97.00   1.00    1.00    --   42.70-125.00 -60.00   70
 56  ω     12.00  42.00   1.00    1.00    --   42.70  78.00 -30.51   30
 57  ω      9.00 120.00   1.00    1.00    --   42.70  19.00-150.00  111
 58  ω     18.00 111.00   1.00    1.00    --   42.70  57.00-120.00   93
 59  ω     22.00 114.00   1.00    1.00    --   42.70  37.00  30.00   92
 60  ω     22.00 114.00   1.00    1.00    --   42.70  37.00  60.00   92
 61  ω     15.00 112.00   1.00    1.00    --   42.70  67.00 168.77   97
 62  ω     22.00 114.00   1.00    1.00    --   42.70  37.00-180.00   92
 63  ω     22.00 114.00   1.00    1.00    --   42.70  37.00 -60.00   92
 64  ω     22.00 114.00   1.00    1.00    --   42.70  37.00 -30.00   92
 65  ω     12.00  42.00   1.00    1.00    --   42.70  80.00  33.45   30
 66  ω     15.00 112.00   1.00    1.00    --   42.70  67.00  66.03   97
 67  ω    -43.00 128.00   1.00    1.00    --   42.70   0.00-180.00  171
 68  ω     22.00 114.00   1.00    1.00    --   42.70  37.00-150.00   92
 69  ω     85.00 178.00   1.00    1.00    --  111.00  61.00 -60.00   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      0.0294392000
_diffrn_orient_matrix_UB_12      0.0628287000
_diffrn_orient_matrix_UB_13      -0.0677414000
_diffrn_orient_matrix_UB_21      -0.0542156000
_diffrn_orient_matrix_UB_22      0.0698362000
_diffrn_orient_matrix_UB_23      0.0593229000
_diffrn_orient_matrix_UB_31      0.1147756000
_diffrn_orient_matrix_UB_32      -0.0089133000
_diffrn_orient_matrix_UB_33      0.0228388000
_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                13368
_reflns_number_total             14100
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         14100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+1.2654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0696
_refine_special_details          
;
Disorder of C24 with ratio 77:23. All hydrogen atoms bonded to carbon were taken into 
account using a riding model, the hydrogen atoms bonded to P were refined isotropically.
;
_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. Others
 Sof(C24)=Sof(H24)=1-FVAR(1)
 Sof(C24B)=Sof(H24B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C2(H2A), C3(H3), C25(H25), C26(H26)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C24(H24), C24B(H24B)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_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
P1 P 0.32076(2) 0.18748(2) 0.36114(2) 0.01561(6) Uani 1 1 d . . . . .
H1 H 0.3073(12) 0.2046(8) 0.4348(8) 0.020(3) Uiso 1 1 d . . . . .
Si1 Si 0.77090(3) 0.15709(2) 0.36735(2) 0.01973(7) Uani 1 1 d . . . . .
Si2 Si 0.55354(3) 0.28538(2) 0.45146(2) 0.01935(7) Uani 1 1 d . . . . .
Si3 Si 0.61928(3) 0.39668(2) 0.17401(2) 0.01684(6) Uani 1 1 d . . . . .
Si4 Si 0.51033(3) 0.28800(2) 0.09088(2) 0.01854(7) Uani 1 1 d . . . . .
Al1 Al 0.56602(3) 0.22821(2) 0.26966(2) 0.01403(7) Uani 1 1 d . . . . .
O1 O 0.63839(7) 0.13257(5) 0.22103(5) 0.01936(16) Uani 1 1 d . . . . .
O2 O 0.76461(8) 0.05663(6) 0.12537(6) 0.0327(2) Uani 1 1 d . . . . .
O3 O 0.42885(6) 0.20668(5) 0.31091(5) 0.01855(16) Uani 1 1 d . . . . .
C1 C 0.71969(10) 0.12120(7) 0.15753(7) 0.0218(2) Uani 1 1 d . . . . .
H1A H 0.746416 0.167700 0.134133 0.026 Uiso 1 1 calc R . . . .
C2 C 0.64536(9) 0.24185(7) 0.35475(6) 0.0173(2) Uani 1 1 d . . . . .
H2A H 0.681516 0.287551 0.331078 0.021 Uiso 1 1 calc R . . . .
C3 C 0.53509(9) 0.31769(6) 0.18733(6) 0.0155(2) Uani 1 1 d . . . . .
H3 H 0.457949 0.349550 0.213176 0.019 Uiso 1 1 calc R . . . .
C4 C 0.74198(11) 0.05282(8) 0.37892(8) 0.0273(3) Uani 1 1 d . . . . .
H4A H 0.680245 0.050919 0.425755 0.041 Uiso 1 1 calc GR . . . .
H4B H 0.810193 0.011838 0.386760 0.041 Uiso 1 1 calc GR . . . .
H4C H 0.720358 0.041087 0.330294 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.83007(12) 0.16728(9) 0.45699(8) 0.0325(3) Uani 1 1 d . . . . .
H5A H 0.851037 0.219850 0.452603 0.049 Uiso 1 1 calc GR . . . .
H5B H 0.897137 0.122488 0.458437 0.049 Uiso 1 1 calc GR . . . .
H5C H 0.772835 0.164804 0.506577 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.89363(10) 0.15788(8) 0.27985(7) 0.0252(2) Uani 1 1 d . . . . .
H6A H 0.874229 0.145923 0.230422 0.038 Uiso 1 1 calc GR . . . .
H6B H 0.960059 0.116192 0.289790 0.038 Uiso 1 1 calc GR . . . .
H6C H 0.910540 0.211946 0.273767 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.51669(11) 0.20244(8) 0.52642(7) 0.0287(3) Uani 1 1 d . . . . .
H7A H 0.473645 0.172025 0.504615 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.470921 0.227089 0.576885 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.586295 0.164973 0.536827 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.41715(10) 0.35732(8) 0.43607(7) 0.0250(2) Uani 1 1 d . . . . .
H8A H 0.419294 0.366704 0.378202 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.407581 0.409566 0.460645 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.353650 0.333107 0.461356 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.62154(12) 0.34926(9) 0.49994(8) 0.0326(3) Uani 1 1 d . . . . .
H9A H 0.691162 0.314989 0.513628 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.569311 0.372245 0.549115 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.639624 0.393868 0.462380 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.58422(10) 0.45702(7) 0.26754(7) 0.0227(2) Uani 1 1 d . . . . .
H10A H 0.502097 0.478165 0.283360 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.620880 0.502879 0.256848 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.611392 0.421492 0.311233 0.034 Uiso 1 1 calc GR . . . .
C11 C 0.77504(10) 0.34741(7) 0.14979(7) 0.0221(2) Uani 1 1 d . . . . .
H11A H 0.794848 0.309640 0.194286 0.033 Uiso 1 1 calc GR . . . .
H11B H 0.817680 0.389811 0.142268 0.033 Uiso 1 1 calc GR . . . .
H11C H 0.793823 0.317086 0.100190 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.58968(11) 0.47707(7) 0.09257(8) 0.0259(3) Uani 1 1 d . . . . .
H12A H 0.607720 0.450920 0.040620 0.039 Uiso 1 1 calc GR . . . .
H12B H 0.636362 0.516271 0.089808 0.039 Uiso 1 1 calc GR . . . .
H12C H 0.509562 0.505900 0.104860 0.039 Uiso 1 1 calc GR . . . .
C13 C 0.63490(13) 0.28239(10) 0.00340(7) 0.0345(3) Uani 1 1 d . . . . .
H13A H 0.656120 0.335005 -0.004440 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.614505 0.270187 -0.045548 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.698888 0.239049 0.014670 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.38387(12) 0.36314(8) 0.06459(8) 0.0298(3) Uani 1 1 d . . . . .
H14A H 0.315845 0.357960 0.104744 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.375808 0.351861 0.011160 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.393844 0.418885 0.064126 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.47640(11) 0.18505(7) 0.09398(7) 0.0255(2) Uani 1 1 d . . . . .
H15A H 0.546526 0.141813 0.087990 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.438943 0.183092 0.049882 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.426105 0.176731 0.145682 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.19477(9) 0.25362(7) 0.33066(7) 0.0201(2) Uani 1 1 d . . . . .
C17 C 0.21135(11) 0.34149(7) 0.32083(8) 0.0273(3) Uani 1 1 d . . . . .
H17A H 0.223188 0.357321 0.371474 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.143973 0.379151 0.307119 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.277456 0.343950 0.277653 0.041 Uiso 1 1 calc GR . . . .
C18 C 0.17730(12) 0.22893(9) 0.25136(8) 0.0310(3) Uani 1 1 d . . . . .
H18A H 0.245197 0.228904 0.209078 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.112277 0.268076 0.235977 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.163236 0.173966 0.258180 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.09044(11) 0.25212(9) 0.39857(8) 0.0321(3) Uani 1 1 d . . . . .
H19A H 0.076231 0.197223 0.404315 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.024479 0.292027 0.385381 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.104099 0.266156 0.449319 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.33479(10) 0.07693(7) 0.36338(7) 0.0206(2) Uani 1 1 d . . . . .
C21 C 0.37394(12) 0.04454(8) 0.27779(8) 0.0281(3) Uani 1 1 d . . . . .
H21A H 0.316471 0.069429 0.246453 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.384916 -0.015112 0.280426 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.445440 0.058610 0.251797 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.22518(11) 0.05330(8) 0.40727(8) 0.0255(3) Uani 1 1 d . . . . .
H22A H 0.197248 0.079906 0.459228 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.240127 -0.006270 0.416337 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.168131 0.071185 0.374281 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.42765(11) 0.04044(8) 0.41124(8) 0.0295(3) Uani 1 1 d . . . . .
H23A H 0.496614 0.058084 0.385343 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.443526 -0.019482 0.412272 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.401873 0.059507 0.466537 0.044 Uiso 1 1 calc GR . . . .
P2 P 0.82498(2) 0.84491(2) 0.11167(2) 0.01787(6) Uani 1 1 d . . . . .
Si5 Si 1.12653(3) 0.85098(2) 0.22742(2) 0.02383(7) Uani 1 1 d . . . . .
Si6 Si 1.22744(3) 0.66475(2) 0.25707(2) 0.02388(7) Uani 1 1 d . . . . .
Si7 Si 0.98477(2) 0.55525(2) 0.14358(2) 0.01580(6) Uani 1 1 d . . . . .
Si8 Si 0.85533(3) 0.57198(2) 0.32646(2) 0.01878(7) Uani 1 1 d . . . . .
Al2 Al 0.96783(3) 0.72070(2) 0.23159(2) 0.01532(7) Uani 1 1 d . . . . .
O4 O 0.87360(8) 0.77320(5) 0.31664(5) 0.02741(19) Uani 1 1 d . . . . .
O5 O 0.78901(10) 0.82816(6) 0.43438(6) 0.0413(3) Uani 1 1 d . . . . .
O6 O 0.89199(7) 0.77128(5) 0.15345(4) 0.01867(16) Uani 1 1 d . . . . .
C24 C 0.8274(16) 0.8267(9) 0.3677(7) 0.040(4) Uani 0.220(13) 1 d . . P A 2
H24 H 0.823368 0.880279 0.344151 0.048 Uiso 0.220(13) 1 calc R . P A 2
C24B C 0.8728(3) 0.7939(3) 0.38541(15) 0.0297(7) Uani 0.780(13) 1 d . . P A 1
H24B H 0.943376 0.782141 0.401191 0.036 Uiso 0.780(13) 1 calc R . P A 1
C25 C 1.12107(10) 0.74405(7) 0.21158(7) 0.0191(2) Uani 1 1 d . . . . .
H25 H 1.150024 0.737680 0.152192 0.023 Uiso 1 1 calc R . . . .
C26 C 0.96348(9) 0.60291(6) 0.24216(6) 0.0166(2) Uani 1 1 d . . . . .
H26 H 1.035731 0.576230 0.259579 0.020 Uiso 1 1 calc R . . . .
C27 C 1.00172(12) 0.93213(8) 0.20722(9) 0.0335(3) Uani 1 1 d . . . . .
H27A H 1.000812 0.934171 0.149737 0.050 Uiso 1 1 calc GR . . . .
H27B H 1.007084 0.985360 0.222293 0.050 Uiso 1 1 calc GR . . . .
H27C H 0.931959 0.919336 0.239046 0.050 Uiso 1 1 calc GR . . . .
C28 C 1.13483(18) 0.86707(11) 0.33311(10) 0.0503(4) Uani 1 1 d . . . . .
H28A H 1.064624 0.861273 0.370316 0.075 Uiso 1 1 calc GR . . . .
H28B H 1.145318 0.922118 0.336408 0.075 Uiso 1 1 calc GR . . . .
H28C H 1.198889 0.826208 0.347806 0.075 Uiso 1 1 calc GR . . . .
C29 C 1.25128(12) 0.88117(9) 0.15797(10) 0.0361(3) Uani 1 1 d . . . . .
H29A H 1.321369 0.843237 0.166903 0.054 Uiso 1 1 calc GR . . . .
H29B H 1.251805 0.936971 0.168998 0.054 Uiso 1 1 calc GR . . . .
H29C H 1.245603 0.879021 0.101864 0.054 Uiso 1 1 calc GR . . . .
C30 C 1.16965(13) 0.64324(10) 0.36638(8) 0.0366(3) Uani 1 1 d . . . . .
H30A H 1.156003 0.692687 0.396684 0.055 Uiso 1 1 calc GR . . . .
H30B H 1.224340 0.598901 0.387431 0.055 Uiso 1 1 calc GR . . . .
H30C H 1.098430 0.626904 0.372139 0.055 Uiso 1 1 calc GR . . . .
C31 C 1.36600(12) 0.69220(9) 0.25092(10) 0.0366(3) Uani 1 1 d . . . . .
H31A H 1.402535 0.699101 0.194223 0.055 Uiso 1 1 calc GR . . . .
H31B H 1.415398 0.648324 0.276942 0.055 Uiso 1 1 calc GR . . . .
H31C H 1.352139 0.743460 0.278383 0.055 Uiso 1 1 calc GR . . . .
C32 C 1.27345(11) 0.56549(8) 0.20351(9) 0.0324(3) Uani 1 1 d . . . . .
H32A H 1.207805 0.542689 0.207150 0.049 Uiso 1 1 calc GR . . . .
H32B H 1.329604 0.526689 0.228722 0.049 Uiso 1 1 calc GR . . . .
H32C H 1.306952 0.575297 0.146709 0.049 Uiso 1 1 calc GR . . . .
C33 C 1.08446(10) 0.59885(7) 0.06119(7) 0.0222(2) Uani 1 1 d . . . . .
H33A H 1.066722 0.658492 0.065054 0.033 Uiso 1 1 calc GR . . . .
H33B H 1.076102 0.585361 0.008586 0.033 Uiso 1 1 calc GR . . . .
H33C H 1.162462 0.575398 0.067055 0.033 Uiso 1 1 calc GR . . . .
C34 C 1.05151(10) 0.44211(7) 0.14510(7) 0.0229(2) Uani 1 1 d . . . . .
H34A H 1.120442 0.431863 0.166299 0.034 Uiso 1 1 calc GR . . . .
H34B H 1.070589 0.422288 0.090188 0.034 Uiso 1 1 calc GR . . . .
H34C H 0.998247 0.413257 0.179609 0.034 Uiso 1 1 calc GR . . . .
C35 C 0.84787(10) 0.57007(7) 0.11059(7) 0.0212(2) Uani 1 1 d . . . . .
H35A H 0.793738 0.549099 0.153165 0.032 Uiso 1 1 calc GR . . . .
H35B H 0.860988 0.540324 0.061233 0.032 Uiso 1 1 calc GR . . . .
H35C H 0.817308 0.628546 0.100114 0.032 Uiso 1 1 calc GR . . . .
C36 C 0.85304(11) 0.46105(7) 0.32528(8) 0.0265(3) Uani 1 1 d . . . . .
H36A H 0.830337 0.451504 0.276327 0.040 Uiso 1 1 calc GR . . . .
H36B H 0.798941 0.447474 0.372806 0.040 Uiso 1 1 calc GR . . . .
H36C H 0.928655 0.426443 0.326101 0.040 Uiso 1 1 calc GR . . . .
C37 C 0.70825(10) 0.63419(8) 0.32706(7) 0.0252(2) Uani 1 1 d . . . . .
H37A H 0.703423 0.691550 0.336177 0.038 Uiso 1 1 calc GR . . . .
H37B H 0.654856 0.613268 0.370276 0.038 Uiso 1 1 calc GR . . . .
H37C H 0.689431 0.630344 0.275047 0.038 Uiso 1 1 calc GR . . . .
C38 C 0.88764(12) 0.58051(9) 0.42720(7) 0.0310(3) Uani 1 1 d . . . . .
H38A H 0.963829 0.547307 0.428644 0.047 Uiso 1 1 calc GR . . . .
H38B H 0.832361 0.560773 0.469866 0.047 Uiso 1 1 calc GR . . . .
H38C H 0.883575 0.637889 0.435654 0.047 Uiso 1 1 calc GR . . . .
C39 C 0.67251(10) 0.85386(7) 0.14570(7) 0.0240(2) Uani 1 1 d . . . . .
C40 C 0.64189(12) 0.77347(8) 0.13855(10) 0.0356(3) Uani 1 1 d . . . . .
H40A H 0.660321 0.759454 0.081709 0.053 Uiso 1 1 calc GR . . . .
H40B H 0.560752 0.779399 0.160189 0.053 Uiso 1 1 calc GR . . . .
H40C H 0.684906 0.729874 0.169141 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.60390(11) 0.92361(8) 0.10020(8) 0.0294(3) Uani 1 1 d . . . . .
H41A H 0.631477 0.973096 0.099346 0.044 Uiso 1 1 calc GR . . . .
H41B H 0.523884 0.934480 0.127368 0.044 Uiso 1 1 calc GR . . . .
H41C H 0.612486 0.907850 0.044783 0.044 Uiso 1 1 calc GR . . . .
C42 C 0.64736(12) 0.87556(9) 0.23521(8) 0.0359(3) Uani 1 1 d . . . . .
H42A H 0.697520 0.834730 0.263546 0.054 Uiso 1 1 calc GR . . . .
H42B H 0.568449 0.875861 0.260030 0.054 Uiso 1 1 calc GR . . . .
H42C H 0.660156 0.929850 0.238834 0.054 Uiso 1 1 calc GR . . . .
C43 C 0.88584(11) 0.84348(7) 0.00305(7) 0.0242(2) Uani 1 1 d . . . . .
C44 C 0.83259(14) 0.92298(9) -0.03993(9) 0.0432(4) Uani 1 1 d . . . . .
H44A H 0.755475 0.922434 -0.042831 0.065 Uiso 1 1 calc GR . . . .
H44B H 0.877993 0.926917 -0.094582 0.065 Uiso 1 1 calc GR . . . .
H44C H 0.830399 0.970192 -0.009717 0.065 Uiso 1 1 calc GR . . . .
C45 C 1.01185(11) 0.84059(8) -0.00449(8) 0.0301(3) Uani 1 1 d . . . . .
H45A H 1.018706 0.890004 0.017894 0.045 Uiso 1 1 calc GR . . . .
H45B H 1.050447 0.837812 -0.061458 0.045 Uiso 1 1 calc GR . . . .
H45C H 1.046519 0.792100 0.025290 0.045 Uiso 1 1 calc GR . . . .
C46 C 0.87419(13) 0.76849(9) -0.03499(8) 0.0327(3) Uani 1 1 d . . . . .
H46A H 0.904607 0.718813 -0.004864 0.049 Uiso 1 1 calc GR . . . .
H46B H 0.916322 0.765888 -0.091125 0.049 Uiso 1 1 calc GR . . . .
H46C H 0.794157 0.772679 -0.033361 0.049 Uiso 1 1 calc GR . . . .
H2 H 0.8360(12) 0.9128(9) 0.1338(9) 0.026(4) Uiso 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
P1 H1 1.278(13) . ?
P1 O3 1.5194(8) . ?
P1 C16 1.8376(12) . ?
P1 C20 1.8284(12) . ?
Si1 C2 1.8757(12) . ?
Si1 C4 1.8709(13) . ?
Si1 C5 1.8832(13) . ?
Si1 C6 1.8815(12) . ?
Si2 C2 1.8720(11) . ?
Si2 C7 1.8806(13) . ?
Si2 C8 1.8842(13) . ?
Si2 C9 1.8780(13) . ?
Si3 C3 1.8686(11) . ?
Si3 C10 1.8778(12) . ?
Si3 C11 1.8793(12) . ?
Si3 C12 1.8818(12) . ?
Si4 C3 1.8753(11) . ?
Si4 C13 1.8835(13) . ?
Si4 C14 1.8749(13) . ?
Si4 C15 1.8859(12) . ?
Al1 O1 1.8101(8) . ?
Al1 O3 1.8139(8) . ?
Al1 C2 1.9957(11) . ?
Al1 C3 1.9911(11) . ?
O1 C1 1.2953(14) . ?
O2 C1 1.2098(15) . ?
C1 H1A 0.9500 . ?
C2 H2A 1.0000 . ?
C3 H3 1.0000 . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.5393(16) . ?
C16 C18 1.5284(17) . ?
C16 C19 1.5375(16) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.5336(16) . ?
C20 C22 1.5341(16) . ?
C20 C23 1.5407(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
P2 O6 1.5289(8) . ?
P2 C39 1.8335(12) . ?
P2 C43 1.8335(12) . ?
P2 H2 1.290(14) . ?
Si5 C25 1.8715(12) . ?
Si5 C27 1.8729(14) . ?
Si5 C28 1.8769(15) . ?
Si5 C29 1.8828(14) . ?
Si6 C25 1.8821(12) . ?
Si6 C30 1.8758(14) . ?
Si6 C31 1.8841(14) . ?
Si6 C32 1.8782(14) . ?
Si7 C26 1.8653(11) . ?
Si7 C33 1.8827(12) . ?
Si7 C34 1.8813(12) . ?
Si7 C35 1.8742(12) . ?
Si8 C26 1.8705(11) . ?
Si8 C36 1.8835(13) . ?
Si8 C37 1.8713(13) . ?
Si8 C38 1.8785(13) . ?
Al2 O4 1.7890(9) . ?
Al2 O6 1.8339(8) . ?
Al2 C25 2.0023(12) . ?
Al2 C26 1.9948(11) . ?
O4 C24 1.247(8) . ?
O4 C24B 1.251(2) . ?
O5 C24 1.129(9) . ?
O5 C24B 1.229(3) . ?
C24 H24 0.9500 . ?
C24B H24B 0.9500 . ?
C25 H25 1.0000 . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.5241(18) . ?
C39 C41 1.5328(17) . ?
C39 C42 1.5448(18) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.5399(17) . ?
C43 C45 1.5409(18) . ?
C43 C46 1.5284(18) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
O3 P1 H1 110.7(6) . . ?
O3 P1 C16 111.57(5) . . ?
O3 P1 C20 108.97(5) . . ?
C16 P1 H1 103.5(6) . . ?
C20 P1 H1 104.7(6) . . ?
C20 P1 C16 117.00(5) . . ?
C2 Si1 C5 113.93(6) . . ?
C2 Si1 C6 110.83(5) . . ?
C4 Si1 C2 113.79(5) . . ?
C4 Si1 C5 105.76(6) . . ?
C4 Si1 C6 108.67(6) . . ?
C6 Si1 C5 103.17(6) . . ?
C2 Si2 C7 111.54(5) . . ?
C2 Si2 C8 112.29(5) . . ?
C2 Si2 C9 112.53(6) . . ?
C7 Si2 C8 107.75(6) . . ?
C9 Si2 C7 108.07(6) . . ?
C9 Si2 C8 104.26(6) . . ?
C3 Si3 C10 110.76(5) . . ?
C3 Si3 C11 110.69(5) . . ?
C3 Si3 C12 114.52(5) . . ?
C10 Si3 C11 109.36(5) . . ?
C10 Si3 C12 103.78(6) . . ?
C11 Si3 C12 107.41(5) . . ?
C3 Si4 C13 113.83(6) . . ?
C3 Si4 C15 115.58(5) . . ?
C13 Si4 C15 103.88(6) . . ?
C14 Si4 C3 109.08(6) . . ?
C14 Si4 C13 109.30(7) . . ?
C14 Si4 C15 104.63(6) . . ?
O1 Al1 O3 99.33(4) . . ?
O1 Al1 C2 108.60(4) . . ?
O1 Al1 C3 110.22(4) . . ?
O3 Al1 C2 112.85(4) . . ?
O3 Al1 C3 103.79(4) . . ?
C3 Al1 C2 120.04(5) . . ?
C1 O1 Al1 127.41(7) . . ?
P1 O3 Al1 168.81(6) . . ?
O1 C1 H1A 117.1 . . ?
O2 C1 O1 125.78(11) . . ?
O2 C1 H1A 117.1 . . ?
Si1 C2 Al1 116.27(6) . . ?
Si1 C2 H2A 102.1 . . ?
Si2 C2 Si1 114.52(6) . . ?
Si2 C2 Al1 116.48(6) . . ?
Si2 C2 H2A 102.1 . . ?
Al1 C2 H2A 102.1 . . ?
Si3 C3 Si4 114.19(5) . . ?
Si3 C3 Al1 116.80(6) . . ?
Si3 C3 H3 101.8 . . ?
Si4 C3 Al1 116.76(5) . . ?
Si4 C3 H3 101.8 . . ?
Al1 C3 H3 101.8 . . ?
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 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 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 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 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 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 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 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 107.04(8) . . ?
C18 C16 P1 112.66(8) . . ?
C18 C16 C17 109.31(10) . . ?
C18 C16 C19 110.53(11) . . ?
C19 C16 P1 109.11(8) . . ?
C19 C16 C17 108.03(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 110.68(8) . . ?
C21 C20 C22 111.05(10) . . ?
C21 C20 C23 109.23(11) . . ?
C22 C20 P1 112.09(8) . . ?
C22 C20 C23 109.03(10) . . ?
C23 C20 P1 104.53(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 P2 C39 110.80(5) . . ?
O6 P2 C43 109.10(5) . . ?
O6 P2 H2 111.2(6) . . ?
C39 P2 C43 118.53(6) . . ?
C39 P2 H2 102.3(6) . . ?
C43 P2 H2 104.5(6) . . ?
C25 Si5 C27 114.56(6) . . ?
C25 Si5 C28 113.13(6) . . ?
C25 Si5 C29 112.14(6) . . ?
C27 Si5 C28 105.12(8) . . ?
C27 Si5 C29 104.03(6) . . ?
C28 Si5 C29 107.10(8) . . ?
C25 Si6 C31 114.93(6) . . ?
C30 Si6 C25 111.20(6) . . ?
C30 Si6 C31 106.80(7) . . ?
C30 Si6 C32 108.43(7) . . ?
C32 Si6 C25 112.57(6) . . ?
C32 Si6 C31 102.33(7) . . ?
C26 Si7 C33 112.04(5) . . ?
C26 Si7 C34 113.36(5) . . ?
C26 Si7 C35 111.56(5) . . ?
C34 Si7 C33 104.13(5) . . ?
C35 Si7 C33 107.89(5) . . ?
C35 Si7 C34 107.42(5) . . ?
C26 Si8 C36 113.19(5) . . ?
C26 Si8 C37 113.02(5) . . ?
C26 Si8 C38 111.34(5) . . ?
C37 Si8 C36 107.20(6) . . ?
C37 Si8 C38 108.10(6) . . ?
C38 Si8 C36 103.41(6) . . ?
O4 Al2 O6 98.33(4) . . ?
O4 Al2 C25 111.91(5) . . ?
O4 Al2 C26 109.19(4) . . ?
O6 Al2 C25 110.64(4) . . ?
O6 Al2 C26 108.87(4) . . ?
C26 Al2 C25 116.37(5) . . ?
C24 O4 Al2 160.8(3) . . ?
C24B O4 Al2 140.9(2) . . ?
P2 O6 Al2 154.33(5) . . ?
O4 C24 H24 111.6 . . ?
O5 C24 O4 136.8(14) . . ?
O5 C24 H24 111.6 . . ?
O4 C24B H24B 117.0 . . ?
O5 C24B O4 126.0(3) . . ?
O5 C24B H24B 117.0 . . ?
Si5 C25 Si6 112.36(6) . . ?
Si5 C25 Al2 117.08(6) . . ?
Si5 C25 H25 103.7 . . ?
Si6 C25 Al2 114.25(6) . . ?
Si6 C25 H25 103.7 . . ?
Al2 C25 H25 103.7 . . ?
Si7 C26 Si8 116.00(6) . . ?
Si7 C26 Al2 113.58(5) . . ?
Si7 C26 H26 102.2 . . ?
Si8 C26 Al2 117.42(5) . . ?
Si8 C26 H26 102.2 . . ?
Al2 C26 H26 102.2 . . ?
Si5 C27 H27A 109.5 . . ?
Si5 C27 H27B 109.5 . . ?
Si5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si5 C28 H28A 109.5 . . ?
Si5 C28 H28B 109.5 . . ?
Si5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si6 C30 H30A 109.5 . . ?
Si6 C30 H30B 109.5 . . ?
Si6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si7 C33 H33A 109.5 . . ?
Si7 C33 H33B 109.5 . . ?
Si7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si7 C34 H34A 109.5 . . ?
Si7 C34 H34B 109.5 . . ?
Si7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si7 C35 H35A 109.5 . . ?
Si7 C35 H35B 109.5 . . ?
Si7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si8 C36 H36A 109.5 . . ?
Si8 C36 H36B 109.5 . . ?
Si8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si8 C37 H37A 109.5 . . ?
Si8 C37 H37B 109.5 . . ?
Si8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si8 C38 H38A 109.5 . . ?
Si8 C38 H38B 109.5 . . ?
Si8 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P2 111.58(8) . . ?
C40 C39 C41 110.50(11) . . ?
C40 C39 C42 110.16(11) . . ?
C41 C39 P2 111.69(9) . . ?
C41 C39 C42 108.75(10) . . ?
C42 C39 P2 103.94(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 P2 110.92(9) . . ?
C44 C43 C45 108.00(11) . . ?
C45 C43 P2 105.12(8) . . ?
C46 C43 P2 111.84(9) . . ?
C46 C43 C44 110.78(12) . . ?
C46 C43 C45 109.95(11) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
Al1 O1 C1 O2 -178.18(10) . . . . ?
O1 Al1 O3 P1 107.7(3) . . . . ?
O3 P1 C16 C17 -45.00(9) . . . . ?
O3 P1 C16 C18 75.18(9) . . . . ?
O3 P1 C16 C19 -161.67(8) . . . . ?
O3 P1 C20 C21 -50.74(10) . . . . ?
O3 P1 C20 C22 -175.31(8) . . . . ?
O3 P1 C20 C23 66.75(9) . . . . ?
O3 Al1 O1 C1 150.48(9) . . . . ?
C2 Al1 O1 C1 -91.45(10) . . . . ?
C2 Al1 O3 P1 -7.2(3) . . . . ?
C3 Al1 O1 C1 41.94(11) . . . . ?
C3 Al1 O3 P1 -138.7(3) . . . . ?
C4 Si1 C2 Si2 89.30(7) . . . . ?
C4 Si1 C2 Al1 -51.20(8) . . . . ?
C5 Si1 C2 Si2 -32.05(8) . . . . ?
C5 Si1 C2 Al1 -172.56(6) . . . . ?
C6 Si1 C2 Si2 -147.87(6) . . . . ?
C6 Si1 C2 Al1 71.62(7) . . . . ?
C7 Si2 C2 Si1 -49.41(8) . . . . ?
C7 Si2 C2 Al1 91.01(7) . . . . ?
C8 Si2 C2 Si1 -170.48(6) . . . . ?
C8 Si2 C2 Al1 -30.06(8) . . . . ?
C9 Si2 C2 Si1 72.24(8) . . . . ?
C9 Si2 C2 Al1 -147.34(7) . . . . ?
C10 Si3 C3 Si4 153.46(6) . . . . ?
C10 Si3 C3 Al1 -65.29(7) . . . . ?
C11 Si3 C3 Si4 -85.06(7) . . . . ?
C11 Si3 C3 Al1 56.19(7) . . . . ?
C12 Si3 C3 Si4 36.53(8) . . . . ?
C12 Si3 C3 Al1 177.78(6) . . . . ?
C13 Si4 C3 Si3 37.91(8) . . . . ?
C13 Si4 C3 Al1 -103.37(7) . . . . ?
C14 Si4 C3 Si3 -84.44(7) . . . . ?
C14 Si4 C3 Al1 134.29(6) . . . . ?
C15 Si4 C3 Si3 158.05(6) . . . . ?
C15 Si4 C3 Al1 16.78(8) . . . . ?
C16 P1 O3 Al1 135.8(3) . . . . ?
C16 P1 C20 C21 76.95(10) . . . . ?
C16 P1 C20 C22 -47.62(10) . . . . ?
C16 P1 C20 C23 -165.56(8) . . . . ?
C20 P1 O3 Al1 -93.5(3) . . . . ?
C20 P1 C16 C17 -171.42(8) . . . . ?
C20 P1 C16 C18 -51.24(10) . . . . ?
C20 P1 C16 C19 71.91(10) . . . . ?
Al2 O4 C24 O5 -142.7(9) . . . . ?
Al2 O4 C24B O5 -175.99(18) . . . . ?
O4 Al2 O6 P2 41.64(13) . . . . ?
O6 P2 C39 C40 -51.71(11) . . . . ?
O6 P2 C39 C41 -175.95(8) . . . . ?
O6 P2 C39 C42 66.98(9) . . . . ?
O6 P2 C43 C44 -171.65(10) . . . . ?
O6 P2 C43 C45 -55.16(9) . . . . ?
O6 P2 C43 C46 64.13(10) . . . . ?
O6 Al2 O4 C24 -84(3) . . . . ?
O6 Al2 O4 C24B -153.8(3) . . . . ?
C25 Al2 O4 C24 32(3) . . . . ?
C25 Al2 O4 C24B -37.5(3) . . . . ?
C25 Al2 O6 P2 -75.63(13) . . . . ?
C26 Al2 O4 C24 162(3) . . . . ?
C26 Al2 O4 C24B 92.8(3) . . . . ?
C26 Al2 O6 P2 155.29(12) . . . . ?
C27 Si5 C25 Si6 -165.54(6) . . . . ?
C27 Si5 C25 Al2 -30.38(9) . . . . ?
C28 Si5 C25 Si6 -45.07(10) . . . . ?
C28 Si5 C25 Al2 90.09(9) . . . . ?
C29 Si5 C25 Si6 76.18(8) . . . . ?
C29 Si5 C25 Al2 -148.66(7) . . . . ?
C30 Si6 C25 Si5 85.68(7) . . . . ?
C30 Si6 C25 Al2 -50.81(8) . . . . ?
C31 Si6 C25 Si5 -35.80(9) . . . . ?
C31 Si6 C25 Al2 -172.28(7) . . . . ?
C32 Si6 C25 Si5 -152.42(6) . . . . ?
C32 Si6 C25 Al2 71.09(8) . . . . ?
C33 Si7 C26 Si8 174.27(6) . . . . ?
C33 Si7 C26 Al2 33.75(8) . . . . ?
C34 Si7 C26 Si8 -68.23(8) . . . . ?
C34 Si7 C26 Al2 151.24(6) . . . . ?
C35 Si7 C26 Si8 53.19(8) . . . . ?
C35 Si7 C26 Al2 -87.34(7) . . . . ?
C36 Si8 C26 Si7 36.86(8) . . . . ?
C36 Si8 C26 Al2 175.83(6) . . . . ?
C37 Si8 C26 Si7 -85.25(7) . . . . ?
C37 Si8 C26 Al2 53.73(8) . . . . ?
C38 Si8 C26 Si7 152.86(7) . . . . ?
C38 Si8 C26 Al2 -68.17(8) . . . . ?
C39 P2 O6 Al2 -95.21(13) . . . . ?
C39 P2 C43 C44 60.33(12) . . . . ?
C39 P2 C43 C45 176.82(8) . . . . ?
C39 P2 C43 C46 -63.89(11) . . . . ?
C43 P2 O6 Al2 132.56(12) . . . . ?
C43 P2 C39 C40 75.51(11) . . . . ?
C43 P2 C39 C41 -48.73(11) . . . . ?
C43 P2 C39 C42 -165.80(8) . . . . ?

_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 1.153
_oxdiff_exptl_absorpt_empirical_full_min 0.883
