# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_sad_a
_database_code_depnum_ccdc_archive 'CCDC 1840896'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          416
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H78 Al O P Si6'
_chemical_formula_weight         825.53

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1123(8)
_cell_length_b                   12.6075(8)
_cell_length_c                   18.2009(12)
_cell_angle_alpha                93.804(2)
_cell_angle_beta                 90.099(2)
_cell_angle_gamma                98.524(2)
_cell_volume                     2516.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      29.97

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.243
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39469
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         30.054
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             14572
_reflns_number_gt                11258
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+1.0728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14572
_refine_ls_number_parameters     576
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.76519(4) 0.29147(3) 0.73673(2) 0.01194(9) Uani 1 1 d . . . . .
C10 C 0.8583(2) 0.23245(17) 0.65350(12) 0.0128(4) Uani 0.736(2) 1 d D U P A 1
H10 H 0.9409 0.2428 0.6771 0.015 Uiso 0.736(2) 1 calc R U P A 1
Si11 Si 0.89321(4) 0.31797(3) 0.57380(2) 0.01652(9) Uani 1 1 d D U . . .
Si12 Si 0.84333(4) 0.08436(3) 0.62542(2) 0.01762(9) Uani 1 1 d D U . . .
C111 C 0.9756(2) 0.45440(17) 0.60548(12) 0.0239(5) Uani 0.736(2) 1 d D U P A 1
H11A H 1.0109 0.4909 0.5629 0.029 Uiso 0.736(2) 1 calc R U P A 1
H11B H 1.0405 0.4465 0.6403 0.029 Uiso 0.736(2) 1 calc R U P A 1
H11C H 0.9182 0.4970 0.6298 0.029 Uiso 0.736(2) 1 calc R U P A 1
C112 C 0.7576(2) 0.3374(2) 0.52104(13) 0.0284(5) Uani 0.736(2) 1 d D U P A 1
H11D H 0.7155 0.2675 0.5013 0.034 Uiso 0.736(2) 1 calc R U P A 1
H11E H 0.7823 0.3827 0.4803 0.034 Uiso 0.736(2) 1 calc R U P A 1
H11F H 0.7027 0.3724 0.5534 0.034 Uiso 0.736(2) 1 calc R U P A 1
C113 C 1.0040(2) 0.2643(2) 0.50691(13) 0.0293(5) Uani 0.736(2) 1 d D U P A 1
H11G H 0.9672 0.1939 0.4847 0.035 Uiso 0.736(2) 1 calc R U P A 1
H11H H 1.0789 0.2568 0.5333 0.035 Uiso 0.736(2) 1 calc R U P A 1
H11I H 1.0230 0.3143 0.4682 0.035 Uiso 0.736(2) 1 calc R U P A 1
C11A C 0.8034(6) 0.4368(5) 0.5702(4) 0.0279(14) Uani 0.264(2) 1 d D U P A 2
H11J H 0.8078 0.4759 0.6174 0.034 Uiso 0.264(2) 1 calc R U P A 2
H11K H 0.7199 0.4102 0.5578 0.034 Uiso 0.264(2) 1 calc R U P A 2
H11L H 0.8377 0.4835 0.5336 0.034 Uiso 0.264(2) 1 calc R U P A 2
C11B C 0.8831(7) 0.2616(6) 0.4756(3) 0.0333(16) Uani 0.264(2) 1 d D U P A 2
H11M H 0.9234 0.3142 0.4445 0.040 Uiso 0.264(2) 1 calc R U P A 2
H11N H 0.7991 0.2436 0.4608 0.040 Uiso 0.264(2) 1 calc R U P A 2
H11O H 0.9215 0.1982 0.4711 0.040 Uiso 0.264(2) 1 calc R U P A 2
C11C C 1.0489(6) 0.3726(6) 0.5992(4) 0.0329(16) Uani 0.264(2) 1 d D U P A 2
H11P H 1.0517 0.4027 0.6492 0.039 Uiso 0.264(2) 1 calc R U P A 2
H11Q H 1.0789 0.4276 0.5671 0.039 Uiso 0.264(2) 1 calc R U P A 2
H11R H 1.0985 0.3163 0.5949 0.039 Uiso 0.264(2) 1 calc R U P A 2
C121 C 0.7765(2) -0.00432(14) 0.69828(11) 0.0462(6) Uani 1 1 d . . . . .
H12A H 0.8336 0.0018 0.7400 0.055 Uiso 1 1 calc R U . . .
H12B H 0.7613 -0.0791 0.6779 0.055 Uiso 1 1 calc R U . . .
H12C H 0.6998 0.0180 0.7150 0.055 Uiso 1 1 calc R U . . .
C122 C 0.9980(2) 0.0473(2) 0.61218(13) 0.0504(6) Uani 1 1 d . . . . .
H12D H 1.0401 0.0895 0.5740 0.060 Uiso 1 1 calc R U . . .
H12E H 0.9912 -0.0294 0.5970 0.060 Uiso 1 1 calc R U . . .
H12F H 1.0443 0.0622 0.6585 0.060 Uiso 1 1 calc R U . . .
C123 C 0.75509(18) 0.03480(18) 0.53905(10) 0.0388(5) Uani 1 1 d . . . . .
H12G H 0.6702 0.0461 0.5452 0.047 Uiso 1 1 calc R U . . .
H12H H 0.7584 -0.0420 0.5290 0.047 Uiso 1 1 calc R U . . .
H12I H 0.7905 0.0744 0.4978 0.047 Uiso 1 1 calc R U . . .
C10A C 0.8079(7) 0.2222(5) 0.6376(4) 0.0164(13) Uani 0.264(2) 1 d D U P A 2
H10A H 0.7291 0.2117 0.6142 0.020 Uiso 0.264(2) 1 calc R U P A 2
C20 C 0.78188(13) 0.21991(11) 0.83097(8) 0.0151(3) Uani 1 1 d D . . . .
H20 H 0.7761 0.1426 0.8131 0.018 Uiso 1 1 calc R U . . .
Si21 Si 0.93973(4) 0.24856(4) 0.87142(3) 0.02162(10) Uani 1 1 d D . . . .
Si22 Si 0.65918(4) 0.21521(3) 0.90133(2) 0.01756(9) Uani 1 1 d D . . . .
C211 C 1.06250(17) 0.26782(18) 0.80149(12) 0.0388(5) Uani 1 1 d D . . . .
H21A H 1.0578 0.2029 0.7682 0.047 Uiso 1 1 calc R U . . .
H21B H 1.1420 0.2813 0.8265 0.047 Uiso 1 1 calc R U . . .
H21C H 1.0521 0.3293 0.7731 0.047 Uiso 1 1 calc R U . . .
C212 C 0.97926(19) 0.13391(17) 0.92287(12) 0.0415(5) Uani 1 1 d D . . . .
H21D H 0.9625 0.0671 0.8915 0.050 Uiso 1 1 calc R U . . .
H21E H 0.9301 0.1272 0.9675 0.050 Uiso 1 1 calc R U . . .
H21F H 1.0658 0.1475 0.9366 0.050 Uiso 1 1 calc R U . . .
C213 C 0.9637(2) 0.37269(18) 0.93505(13) 0.0479(6) Uani 1 1 d D . . . .
H21G H 1.0501 0.3900 0.9487 0.058 Uiso 1 1 calc R U . . .
H21H H 0.9153 0.3605 0.9795 0.058 Uiso 1 1 calc R U . . .
H21I H 0.9384 0.4326 0.9103 0.058 Uiso 1 1 calc R U . . .
C221 C 0.68232(18) 0.12832(13) 0.97854(9) 0.0288(4) Uani 1 1 d . . . . .
H22A H 0.7055 0.0604 0.9583 0.035 Uiso 1 1 calc R U . . .
H22B H 0.6065 0.1137 1.0060 0.035 Uiso 1 1 calc R U . . .
H22C H 0.7470 0.1656 1.0116 0.035 Uiso 1 1 calc R U . . .
C222 C 0.64251(16) 0.34889(13) 0.94826(9) 0.0240(3) Uani 1 1 d . . . . .
H22D H 0.7152 0.3755 0.9784 0.029 Uiso 1 1 calc R U . . .
H22E H 0.5707 0.3411 0.9798 0.029 Uiso 1 1 calc R U . . .
H22F H 0.6329 0.4000 0.9112 0.029 Uiso 1 1 calc R U . . .
C223 C 0.50773(17) 0.15676(17) 0.85986(10) 0.0340(4) Uani 1 1 d . . . . .
H22G H 0.4857 0.2029 0.8223 0.041 Uiso 1 1 calc R U . . .
H22H H 0.4460 0.1520 0.8984 0.041 Uiso 1 1 calc R U . . .
H22I H 0.5121 0.0847 0.8372 0.041 Uiso 1 1 calc R U . . .
C1 C 0.60580(13) 0.35232(11) 0.72220(7) 0.0137(3) Uani 1 1 d . . . . .
C2 C 0.49462(13) 0.32525(12) 0.69052(8) 0.0164(3) Uani 1 1 d D . . . .
H2 H 0.4432 0.3790 0.6959 0.020 Uiso 1 1 calc R U . . .
C3 C 0.43918(14) 0.22257(13) 0.64772(8) 0.0199(3) Uani 1 1 d D U . . .
C31 C 0.5208(3) 0.1386(2) 0.64883(17) 0.0228(6) Uani 0.736(2) 1 d D U P A 1
H31A H 0.5992 0.1655 0.6271 0.027 Uiso 0.736(2) 1 calc R U P A 1
H31B H 0.4831 0.0735 0.6203 0.027 Uiso 0.736(2) 1 calc R U P A 1
H31C H 0.5338 0.1219 0.6998 0.027 Uiso 0.736(2) 1 calc R U P A 1
C32 C 0.4152(3) 0.2504(3) 0.56815(17) 0.0258(6) Uani 0.736(2) 1 d D U P A 1
H32A H 0.4928 0.2738 0.5445 0.031 Uiso 0.736(2) 1 calc R U P A 1
H32B H 0.3652 0.3083 0.5691 0.031 Uiso 0.736(2) 1 calc R U P A 1
H32C H 0.3722 0.1867 0.5404 0.031 Uiso 0.736(2) 1 calc R U P A 1
C33 C 0.3165(3) 0.1879(4) 0.68315(18) 0.0241(7) Uani 0.736(2) 1 d D U P A 1
H33A H 0.2761 0.1215 0.6573 0.029 Uiso 0.736(2) 1 calc R U P A 1
H33B H 0.2655 0.2446 0.6799 0.029 Uiso 0.736(2) 1 calc R U P A 1
H33C H 0.3292 0.1755 0.7350 0.029 Uiso 0.736(2) 1 calc R U P A 1
C31A C 0.4601(9) 0.2279(7) 0.5652(4) 0.0283(19) Uani 0.264(2) 1 d D U P A 2
H31D H 0.4251 0.2869 0.5478 0.034 Uiso 0.264(2) 1 calc R U P A 2
H31E H 0.4224 0.1620 0.5400 0.034 Uiso 0.264(2) 1 calc R U P A 2
H31F H 0.5459 0.2381 0.5558 0.034 Uiso 0.264(2) 1 calc R U P A 2
C32A C 0.4893(7) 0.1129(6) 0.6689(4) 0.0198(15) Uani 0.264(2) 1 d D U P A 2
H32D H 0.5757 0.1207 0.6619 0.024 Uiso 0.264(2) 1 calc R U P A 2
H32E H 0.4503 0.0532 0.6377 0.024 Uiso 0.264(2) 1 calc R U P A 2
H32F H 0.4714 0.1003 0.7194 0.024 Uiso 0.264(2) 1 calc R U P A 2
C33A C 0.3000(8) 0.1917(11) 0.6578(6) 0.031(2) Uani 0.264(2) 1 d D U P A 2
H33D H 0.2832 0.1814 0.7087 0.037 Uiso 0.264(2) 1 calc R U P A 2
H33E H 0.2718 0.1264 0.6287 0.037 Uiso 0.264(2) 1 calc R U P A 2
H33F H 0.2590 0.2483 0.6421 0.037 Uiso 0.264(2) 1 calc R U P A 2
P1 P 0.63180(3) 0.47962(3) 0.77323(2) 0.01324(8) Uani 1 1 d . . . . .
C30 C 0.54585(13) 0.58812(11) 0.75647(8) 0.0136(3) Uani 1 1 d . . . . .
H30 H 0.5919 0.6494 0.7874 0.016 Uiso 1 1 calc R U . . .
Si31 Si 0.39012(4) 0.57197(3) 0.80290(2) 0.01618(9) Uani 1 1 d D . . . .
C311 C 0.38234(15) 0.47003(13) 0.87305(9) 0.0240(3) Uani 1 1 d D . . . .
H31G H 0.4472 0.4921 0.9099 0.029 Uiso 1 1 calc R U . . .
H31H H 0.3927 0.4002 0.8489 0.029 Uiso 1 1 calc R U . . .
H31I H 0.3031 0.4642 0.8972 0.029 Uiso 1 1 calc R U . . .
C312 C 0.37317(15) 0.70497(13) 0.84907(9) 0.0238(3) Uani 1 1 d D . . . .
H31J H 0.2965 0.6990 0.8761 0.029 Uiso 1 1 calc R U . . .
H31K H 0.3727 0.7578 0.8120 0.029 Uiso 1 1 calc R U . . .
H31L H 0.4413 0.7282 0.8835 0.029 Uiso 1 1 calc R U . . .
C313 C 0.25958(14) 0.53032(14) 0.73746(10) 0.0259(3) Uani 1 1 d D . . . .
H31M H 0.2685 0.4613 0.7115 0.031 Uiso 1 1 calc R U . . .
H31N H 0.2585 0.5849 0.7017 0.031 Uiso 1 1 calc R U . . .
H31O H 0.1832 0.5229 0.7648 0.031 Uiso 1 1 calc R U . . .
Si32 Si 0.55527(4) 0.64318(3) 0.66167(2) 0.01952(9) Uani 1 1 d D U . . .
C321 C 0.4989(4) 0.7754(3) 0.6691(4) 0.0258(10) Uani 0.736(2) 1 d D U P A 3
H32G H 0.5131 0.8096 0.6237 0.031 Uiso 0.736(2) 1 calc R U P A 3
H32H H 0.5412 0.8202 0.7085 0.031 Uiso 0.736(2) 1 calc R U P A 3
H32I H 0.4132 0.7645 0.6789 0.031 Uiso 0.736(2) 1 calc R U P A 3
C322 C 0.4705(8) 0.5506(7) 0.5904(4) 0.0333(10) Uani 0.736(2) 1 d D U P A 3
H32J H 0.3903 0.5260 0.6077 0.040 Uiso 0.736(2) 1 calc R U P A 3
H32K H 0.5125 0.4901 0.5800 0.040 Uiso 0.736(2) 1 calc R U P A 3
H32L H 0.4645 0.5874 0.5463 0.040 Uiso 0.736(2) 1 calc R U P A 3
C323 C 0.7193(4) 0.6650(4) 0.6317(4) 0.0253(9) Uani 0.736(2) 1 d D U P A 3
H32M H 0.7485 0.5971 0.6258 0.030 Uiso 0.736(2) 1 calc R U P A 3
H32N H 0.7677 0.7106 0.6684 0.030 Uiso 0.736(2) 1 calc R U P A 3
H32O H 0.7250 0.6985 0.5857 0.030 Uiso 0.736(2) 1 calc R U P A 3
C32D C 0.4652(11) 0.7596(10) 0.6648(11) 0.024(3) Uani 0.264(2) 1 d D U P A 4
H32P H 0.5003 0.8141 0.7011 0.028 Uiso 0.264(2) 1 calc R U P A 4
H32Q H 0.3824 0.7347 0.6773 0.028 Uiso 0.264(2) 1 calc R U P A 4
H32R H 0.4671 0.7890 0.6174 0.028 Uiso 0.264(2) 1 calc R U P A 4
C32E C 0.7066(11) 0.6911(9) 0.6307(11) 0.025(2) Uani 0.264(2) 1 d D U P A 4
H32S H 0.7545 0.6336 0.6294 0.030 Uiso 0.264(2) 1 calc R U P A 4
H32T H 0.7438 0.7490 0.6640 0.030 Uiso 0.264(2) 1 calc R U P A 4
H32U H 0.7021 0.7162 0.5823 0.030 Uiso 0.264(2) 1 calc R U P A 4
C32F C 0.4722(19) 0.5440(17) 0.5912(12) 0.0253(9) Uani 0.264(2) 1 d D U P A 4
H32V H 0.4931 0.5660 0.5428 0.030 Uiso 0.264(2) 1 calc R U P A 4
H32W H 0.3861 0.5408 0.5980 0.030 Uiso 0.264(2) 1 calc R U P A 4
H32$ H 0.4947 0.4743 0.5968 0.030 Uiso 0.264(2) 1 calc R U P A 4
C4 C 0.79044(13) 0.51005(11) 0.77475(8) 0.0140(3) Uani 1 1 d . . . . .
O1 O 0.85002(9) 0.43061(8) 0.75913(6) 0.0157(2) Uani 1 1 d . . . . .
C5 C 0.85871(13) 0.61545(11) 0.79994(8) 0.0164(3) Uani 1 1 d . . . . .
C51 C 0.79826(13) 0.68730(11) 0.85128(8) 0.0155(3) Uani 1 1 d . . . . .
C52 C 0.75730(14) 0.65326(12) 0.91935(8) 0.0190(3) Uani 1 1 d . . . . .
H52 H 0.7678 0.5837 0.9330 0.023 Uiso 1 1 calc R U . . .
C53 C 0.70126(15) 0.72014(13) 0.96741(9) 0.0239(3) Uani 1 1 d . . . . .
H53 H 0.6745 0.6965 1.0139 0.029 Uiso 1 1 calc R U . . .
C54 C 0.68416(15) 0.82139(13) 0.94788(9) 0.0249(3) Uani 1 1 d . . . . .
H54 H 0.6453 0.8669 0.9808 0.030 Uiso 1 1 calc R U . . .
C55 C 0.72412(15) 0.85587(12) 0.87999(9) 0.0214(3) Uani 1 1 d . . . . .
H55 H 0.7122 0.9250 0.8662 0.026 Uiso 1 1 calc R U . . .
C56 C 0.78126(14) 0.78962(11) 0.83235(8) 0.0180(3) Uani 1 1 d . . . . .
H56 H 0.8092 0.8140 0.7862 0.022 Uiso 1 1 calc R U . . .
C6 C 0.96872(14) 0.64380(12) 0.76993(9) 0.0206(3) Uani 1 1 d . . . . .
H6 H 0.9971 0.5900 0.7374 0.025 Uiso 1 1 calc R U . . .
C61 C 1.05074(13) 0.74640(12) 0.78063(10) 0.0224(3) Uani 1 1 d . . . . .
C62 C 1.06644(15) 0.80730(13) 0.84764(11) 0.0263(4) Uani 1 1 d . . . . .
H62 H 1.0240 0.7820 0.8898 0.032 Uiso 1 1 calc R U . . .
C63 C 1.14378(16) 0.90482(13) 0.85301(12) 0.0328(4) Uani 1 1 d . . . . .
H63 H 1.1543 0.9457 0.8990 0.039 Uiso 1 1 calc R U . . .
C64 C 1.20548(17) 0.94279(14) 0.79201(13) 0.0385(5) Uani 1 1 d . . . . .
H64 H 1.2572 1.0101 0.7959 0.046 Uiso 1 1 calc R U . . .
C65 C 1.19194(16) 0.88291(14) 0.72545(13) 0.0362(5) Uani 1 1 d . . . . .
H65 H 1.2344 0.9089 0.6835 0.043 Uiso 1 1 calc R U . . .
C66 C 1.11609(15) 0.78441(13) 0.71984(11) 0.0287(4) Uani 1 1 d . . . . .
H66 H 1.1087 0.7426 0.6742 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.8830(11) . ?
Al1 C10 2.001(2) . ?
Al1 C20 2.0110(14) . ?
Al1 C10A 2.040(6) . ?
Al1 C1 2.0551(15) . ?
C10 Si11 1.872(2) . ?
C10 Si12 1.886(2) . ?
C10 H10 1.0000 . ?
Si11 C11C 1.812(6) . ?
Si11 C112 1.841(2) . ?
Si11 C11B 1.877(6) . ?
Si11 C111 1.878(2) . ?
Si11 C10A 1.885(6) . ?
Si11 C113 1.897(2) . ?
Si11 C11A 1.923(6) . ?
Si12 C10A 1.837(6) . ?
Si12 C122 1.859(2) . ?
Si12 C123 1.8725(19) . ?
Si12 C121 1.8744(19) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C11A H11J 0.9600 . ?
C11A H11K 0.9600 . ?
C11A H11L 0.9600 . ?
C11B H11M 0.9600 . ?
C11B H11N 0.9600 . ?
C11B H11O 0.9600 . ?
C11C H11P 0.9600 . ?
C11C H11Q 0.9600 . ?
C11C H11R 0.9600 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C10A H10A 0.9600 . ?
C20 Si22 1.8693(14) . ?
C20 Si21 1.8765(15) . ?
C20 H20 1.0000 . ?
Si21 C211 1.8679(19) . ?
Si21 C213 1.870(2) . ?
Si21 C212 1.8778(19) . ?
Si22 C223 1.8706(19) . ?
Si22 C222 1.8726(16) . ?
Si22 C221 1.8782(16) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
C1 C2 1.350(2) . ?
C1 P1 1.7849(14) . ?
C2 C3 1.513(2) . ?
C2 H2 0.9500 . ?
C3 C31 1.494(3) . ?
C3 C31A 1.525(8) . ?
C3 C33 1.526(4) . ?
C3 C32 1.544(3) . ?
C3 C33A 1.552(9) . ?
C3 C32A 1.634(7) . ?
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 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
P1 C4 1.7474(14) . ?
P1 C30 1.8216(14) . ?
C30 Si32 1.8994(14) . ?
C30 Si31 1.9166(14) . ?
C30 H30 1.0000 . ?
Si31 C312 1.8602(16) . ?
Si31 C311 1.8640(16) . ?
Si31 C313 1.8666(17) . ?
C311 H31G 0.9800 . ?
C311 H31H 0.9800 . ?
C311 H31I 0.9800 . ?
C312 H31J 0.9800 . ?
C312 H31K 0.9800 . ?
C312 H31L 0.9800 . ?
C313 H31M 0.9800 . ?
C313 H31N 0.9800 . ?
C313 H31O 0.9800 . ?
Si32 C32E 1.805(12) . ?
Si32 C322 1.845(5) . ?
Si32 C321 1.862(4) . ?
Si32 C32F 1.871(14) . ?
Si32 C323 1.890(4) . ?
Si32 C32D 1.893(11) . ?
C321 H32G 0.9600 . ?
C321 H32H 0.9600 . ?
C321 H32I 0.9600 . ?
C322 H32J 0.9600 . ?
C322 H32K 0.9600 . ?
C322 H32L 0.9600 . ?
C323 H32M 0.9600 . ?
C323 H32N 0.9600 . ?
C323 H32O 0.9600 . ?
C32D H32P 0.9600 . ?
C32D H32Q 0.9600 . ?
C32D H32R 0.9600 . ?
C32E H32S 0.9600 . ?
C32E H32T 0.9600 . ?
C32E H32U 0.9600 . ?
C32F H32V 0.9600 . ?
C32F H32W 0.9600 . ?
C32F H32$ 0.9600 . ?
C4 O1 1.2968(16) . ?
C4 C5 1.473(2) . ?
C5 C6 1.349(2) . ?
C5 C51 1.488(2) . ?
C51 C52 1.393(2) . ?
C51 C56 1.396(2) . ?
C52 C53 1.387(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C6 C61 1.469(2) . ?
C6 H6 0.9600 . ?
C61 C62 1.394(2) . ?
C61 C66 1.397(2) . ?
C62 C63 1.389(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(2) . ?
C65 H65 0.9500 . ?
C66 H66 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
O1 Al1 C10 104.04(8) . . ?
O1 Al1 C20 102.34(6) . . ?
C10 Al1 C20 113.19(8) . . ?
O1 Al1 C10A 114.38(18) . . ?
C20 Al1 C10A 121.47(18) . . ?
O1 Al1 C1 90.99(5) . . ?
C10 Al1 C1 123.28(8) . . ?
C20 Al1 C1 116.28(6) . . ?
C10A Al1 C1 107.3(2) . . ?
Si11 C10 Si12 112.41(11) . . ?
Si11 C10 Al1 117.23(11) . . ?
Si12 C10 Al1 122.84(12) . . ?
Si11 C10 H10 99.2 . . ?
Si12 C10 H10 99.2 . . ?
Al1 C10 H10 99.2 . . ?
C112 Si11 C10 113.78(11) . . ?
C11C Si11 C11B 110.8(3) . . ?
C112 Si11 C111 107.80(11) . . ?
C10 Si11 C111 110.89(10) . . ?
C11C Si11 C10A 116.9(3) . . ?
C11B Si11 C10A 111.9(3) . . ?
C112 Si11 C113 107.88(11) . . ?
C10 Si11 C113 112.89(10) . . ?
C111 Si11 C113 102.92(11) . . ?
C11C Si11 C11A 107.5(3) . . ?
C11B Si11 C11A 101.9(3) . . ?
C10A Si11 C11A 106.4(3) . . ?
C10A Si12 C122 125.4(2) . . ?
C10A Si12 C123 100.7(2) . . ?
C122 Si12 C123 106.31(9) . . ?
C10A Si12 C121 113.4(2) . . ?
C122 Si12 C121 103.62(12) . . ?
C123 Si12 C121 105.72(10) . . ?
C122 Si12 C10 108.79(11) . . ?
C123 Si12 C10 117.48(11) . . ?
C121 Si12 C10 113.80(9) . . ?
Si11 C111 H11A 109.5 . . ?
Si11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
Si11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si11 C112 H11D 109.5 . . ?
Si11 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
Si11 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
Si11 C113 H11G 109.5 . . ?
Si11 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
Si11 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
Si11 C11A H11J 109.5 . . ?
Si11 C11A H11K 109.5 . . ?
H11J C11A H11K 109.5 . . ?
Si11 C11A H11L 109.5 . . ?
H11J C11A H11L 109.5 . . ?
H11K C11A H11L 109.5 . . ?
Si11 C11B H11M 109.5 . . ?
Si11 C11B H11N 109.5 . . ?
H11M C11B H11N 109.5 . . ?
Si11 C11B H11O 109.5 . . ?
H11M C11B H11O 109.5 . . ?
H11N C11B H11O 109.5 . . ?
Si11 C11C H11P 109.5 . . ?
Si11 C11C H11Q 109.5 . . ?
H11P C11C H11Q 109.5 . . ?
Si11 C11C H11R 109.5 . . ?
H11P C11C H11R 109.5 . . ?
H11Q C11C H11R 109.5 . . ?
Si12 C121 H12A 109.5 . . ?
Si12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
Si12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Si12 C122 H12D 109.5 . . ?
Si12 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
Si12 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si12 C123 H12G 109.5 . . ?
Si12 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
Si12 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si12 C10A Si11 114.0(3) . . ?
Si12 C10A Al1 123.3(3) . . ?
Si11 C10A Al1 114.7(3) . . ?
Si12 C10A H10A 99.5 . . ?
Si11 C10A H10A 99.5 . . ?
Al1 C10A H10A 99.5 . . ?
Si22 C20 Si21 113.73(7) . . ?
Si22 C20 Al1 120.42(7) . . ?
Si21 C20 Al1 113.16(7) . . ?
Si22 C20 H20 102.0 . . ?
Si21 C20 H20 102.0 . . ?
Al1 C20 H20 102.0 . . ?
C211 Si21 C213 105.70(11) . . ?
C211 Si21 C20 114.05(8) . . ?
C213 Si21 C20 112.74(8) . . ?
C211 Si21 C212 103.28(9) . . ?
C213 Si21 C212 108.13(11) . . ?
C20 Si21 C212 112.26(8) . . ?
C20 Si22 C223 111.29(7) . . ?
C20 Si22 C222 114.44(7) . . ?
C223 Si22 C222 107.38(9) . . ?
C20 Si22 C221 113.43(7) . . ?
C223 Si22 C221 105.06(9) . . ?
C222 Si22 C221 104.53(7) . . ?
Si21 C211 H21A 109.5 . . ?
Si21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
Si21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
Si21 C212 H21D 109.5 . . ?
Si21 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
Si21 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
Si21 C213 H21G 109.5 . . ?
Si21 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
Si21 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
Si22 C221 H22A 109.5 . . ?
Si22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
Si22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
Si22 C222 H22D 109.5 . . ?
Si22 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
Si22 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
Si22 C223 H22G 109.5 . . ?
Si22 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
Si22 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C2 C1 P1 115.76(11) . . ?
C2 C1 Al1 140.84(11) . . ?
P1 C1 Al1 103.34(7) . . ?
C1 C2 C3 130.06(13) . . ?
C1 C2 H2 115.0 . . ?
C3 C2 H2 115.0 . . ?
C31 C3 C2 111.29(16) . . ?
C2 C3 C31A 112.0(4) . . ?
C31 C3 C33 112.5(2) . . ?
C2 C3 C33 105.9(2) . . ?
C31 C3 C32 111.12(19) . . ?
C2 C3 C32 107.71(17) . . ?
C33 C3 C32 108.04(19) . . ?
C2 C3 C33A 114.5(5) . . ?
C31A C3 C33A 106.6(5) . . ?
C2 C3 C32A 116.2(3) . . ?
C31A C3 C32A 104.8(4) . . ?
C33A C3 C32A 101.6(6) . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 H32A 109.5 . . ?
C3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C3 C31A H31D 109.5 . . ?
C3 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C3 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C3 C32A H32D 109.5 . . ?
C3 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C3 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C3 C33A H33D 109.5 . . ?
C3 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C3 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C4 P1 C1 102.70(7) . . ?
C4 P1 C30 117.39(7) . . ?
C1 P1 C30 122.66(7) . . ?
P1 C30 Si32 117.93(7) . . ?
P1 C30 Si31 112.89(7) . . ?
Si32 C30 Si31 117.25(7) . . ?
P1 C30 H30 101.6 . . ?
Si32 C30 H30 101.6 . . ?
Si31 C30 H30 101.6 . . ?
C312 Si31 C311 109.37(8) . . ?
C312 Si31 C313 108.44(8) . . ?
C311 Si31 C313 107.70(8) . . ?
C312 Si31 C30 106.95(7) . . ?
C311 Si31 C30 110.50(7) . . ?
C313 Si31 C30 113.81(7) . . ?
Si31 C311 H31G 109.5 . . ?
Si31 C311 H31H 109.5 . . ?
H31G C311 H31H 109.5 . . ?
Si31 C311 H31I 109.5 . . ?
H31G C311 H31I 109.5 . . ?
H31H C311 H31I 109.5 . . ?
Si31 C312 H31J 109.5 . . ?
Si31 C312 H31K 109.5 . . ?
H31J C312 H31K 109.5 . . ?
Si31 C312 H31L 109.5 . . ?
H31J C312 H31L 109.5 . . ?
H31K C312 H31L 109.5 . . ?
Si31 C313 H31M 109.5 . . ?
Si31 C313 H31N 109.5 . . ?
H31M C313 H31N 109.5 . . ?
Si31 C313 H31O 109.5 . . ?
H31M C313 H31O 109.5 . . ?
H31N C313 H31O 109.5 . . ?
C322 Si32 C321 111.4(4) . . ?
C32E Si32 C32F 110.5(8) . . ?
C322 Si32 C323 106.5(3) . . ?
C321 Si32 C323 108.7(2) . . ?
C32E Si32 C32D 108.0(6) . . ?
C32F Si32 C32D 103.7(8) . . ?
C32E Si32 C30 115.7(6) . . ?
C322 Si32 C30 113.0(3) . . ?
C321 Si32 C30 107.8(2) . . ?
C32F Si32 C30 111.0(8) . . ?
C323 Si32 C30 109.4(2) . . ?
C32D Si32 C30 107.1(6) . . ?
Si32 C321 H32G 109.5 . . ?
Si32 C321 H32H 109.5 . . ?
H32G C321 H32H 109.5 . . ?
Si32 C321 H32I 109.5 . . ?
H32G C321 H32I 109.5 . . ?
H32H C321 H32I 109.5 . . ?
Si32 C322 H32J 109.5 . . ?
Si32 C322 H32K 109.5 . . ?
H32J C322 H32K 109.5 . . ?
Si32 C322 H32L 109.5 . . ?
H32J C322 H32L 109.5 . . ?
H32K C322 H32L 109.5 . . ?
Si32 C323 H32M 109.5 . . ?
Si32 C323 H32N 109.5 . . ?
H32M C323 H32N 109.5 . . ?
Si32 C323 H32O 109.5 . . ?
H32M C323 H32O 109.5 . . ?
H32N C323 H32O 109.5 . . ?
Si32 C32D H32P 109.5 . . ?
Si32 C32D H32Q 109.5 . . ?
H32P C32D H32Q 109.5 . . ?
Si32 C32D H32R 109.5 . . ?
H32P C32D H32R 109.5 . . ?
H32Q C32D H32R 109.5 . . ?
Si32 C32E H32S 109.5 . . ?
Si32 C32E H32T 109.5 . . ?
H32S C32E H32T 109.5 . . ?
Si32 C32E H32U 109.5 . . ?
H32S C32E H32U 109.5 . . ?
H32T C32E H32U 109.5 . . ?
Si32 C32F H32V 109.5 . . ?
Si32 C32F H32W 109.5 . . ?
H32V C32F H32W 109.5 . . ?
Si32 C32F H32$ 109.5 . . ?
H32V C32F H32$ 109.5 . . ?
H32W C32F H32$ 109.5 . . ?
O1 C4 C5 118.83(12) . . ?
O1 C4 P1 116.44(10) . . ?
C5 C4 P1 124.39(10) . . ?
C4 O1 Al1 119.99(9) . . ?
C6 C5 C4 117.19(13) . . ?
C6 C5 C51 124.20(13) . . ?
C4 C5 C51 118.38(12) . . ?
C52 C51 C56 118.73(14) . . ?
C52 C51 C5 120.34(13) . . ?
C56 C51 C5 120.93(13) . . ?
C53 C52 C51 120.48(14) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.31(14) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 119.65(15) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 120.06(14) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.76(14) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C5 C6 C61 128.37(15) . . ?
C5 C6 H6 115.8 . . ?
C61 C6 H6 115.8 . . ?
C62 C61 C66 118.64(15) . . ?
C62 C61 C6 123.70(15) . . ?
C66 C61 C6 117.66(16) . . ?
C63 C62 C61 120.31(18) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.44(19) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 119.95(17) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 119.98(19) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.63(19) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si12 C10 Si11 C112 84.23(15) . . . . ?
Al1 C10 Si11 C112 -66.47(17) . . . . ?
Si12 C10 Si11 C111 -154.05(13) . . . . ?
Al1 C10 Si11 C111 55.25(17) . . . . ?
Si12 C10 Si11 C113 -39.15(18) . . . . ?
Al1 C10 Si11 C113 170.15(13) . . . . ?
Si11 C10 Si12 C122 77.34(15) . . . . ?
Al1 C10 Si12 C122 -133.85(15) . . . . ?
Si11 C10 Si12 C123 -43.42(17) . . . . ?
Al1 C10 Si12 C123 105.39(15) . . . . ?
Si11 C10 Si12 C121 -167.71(12) . . . . ?
Al1 C10 Si12 C121 -18.9(2) . . . . ?
C122 Si12 C10A Si11 42.7(5) . . . . ?
C123 Si12 C10A Si11 -76.3(4) . . . . ?
C121 Si12 C10A Si11 171.2(3) . . . . ?
C122 Si12 C10A Al1 -104.4(4) . . . . ?
C123 Si12 C10A Al1 136.5(4) . . . . ?
C121 Si12 C10A Al1 24.0(5) . . . . ?
C11C Si11 C10A Si12 -80.1(5) . . . . ?
C11B Si11 C10A Si12 49.3(5) . . . . ?
C11A Si11 C10A Si12 159.8(4) . . . . ?
C11C Si11 C10A Al1 70.0(5) . . . . ?
C11B Si11 C10A Al1 -160.7(4) . . . . ?
C11A Si11 C10A Al1 -50.2(4) . . . . ?
Si22 C20 Si21 C211 -173.87(9) . . . . ?
Al1 C20 Si21 C211 -31.72(11) . . . . ?
Si22 C20 Si21 C213 -53.32(12) . . . . ?
Al1 C20 Si21 C213 88.83(11) . . . . ?
Si22 C20 Si21 C212 69.11(11) . . . . ?
Al1 C20 Si21 C212 -148.74(9) . . . . ?
Si21 C20 Si22 C223 -167.27(9) . . . . ?
Al1 C20 Si22 C223 53.58(11) . . . . ?
Si21 C20 Si22 C222 70.77(10) . . . . ?
Al1 C20 Si22 C222 -68.37(10) . . . . ?
Si21 C20 Si22 C221 -49.05(11) . . . . ?
Al1 C20 Si22 C221 171.81(8) . . . . ?
P1 C1 C2 C3 -176.02(12) . . . . ?
Al1 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C31 6.1(2) . . . . ?
C1 C2 C3 C31A -92.0(4) . . . . ?
C1 C2 C3 C33 128.7(2) . . . . ?
C1 C2 C3 C32 -115.9(2) . . . . ?
C1 C2 C3 C33A 146.6(5) . . . . ?
C1 C2 C3 C32A 28.4(4) . . . . ?
C2 C1 P1 C4 -158.12(11) . . . . ?
Al1 C1 P1 C4 24.14(8) . . . . ?
C2 C1 P1 C30 -23.34(14) . . . . ?
Al1 C1 P1 C30 158.93(6) . . . . ?
C4 P1 C30 Si32 67.91(10) . . . . ?
C1 P1 C30 Si32 -60.85(11) . . . . ?
C4 P1 C30 Si31 -150.23(7) . . . . ?
C1 P1 C30 Si31 81.01(9) . . . . ?
P1 C30 Si32 C32E -55.9(5) . . . . ?
Si31 C30 Si32 C32E 163.9(5) . . . . ?
P1 C30 Si32 C322 73.0(4) . . . . ?
Si31 C30 Si32 C322 -67.2(4) . . . . ?
P1 C30 Si32 C321 -163.49(16) . . . . ?
Si31 C30 Si32 C321 56.30(17) . . . . ?
P1 C30 Si32 C32F 71.1(8) . . . . ?
Si31 C30 Si32 C32F -69.1(8) . . . . ?
P1 C30 Si32 C323 -45.51(19) . . . . ?
Si31 C30 Si32 C323 174.28(18) . . . . ?
P1 C30 Si32 C32D -176.3(4) . . . . ?
Si31 C30 Si32 C32D 43.5(4) . . . . ?
C1 P1 C4 O1 -17.32(12) . . . . ?
C30 P1 C4 O1 -155.02(10) . . . . ?
C1 P1 C4 C5 169.52(12) . . . . ?
C30 P1 C4 C5 31.82(15) . . . . ?
C5 C4 O1 Al1 173.37(10) . . . . ?
P1 C4 O1 Al1 -0.19(15) . . . . ?
C10 Al1 O1 C4 139.62(12) . . . . ?
C20 Al1 O1 C4 -102.34(11) . . . . ?
C10A Al1 O1 C4 124.4(2) . . . . ?
C1 Al1 O1 C4 14.87(11) . . . . ?
O1 C4 C5 C6 35.5(2) . . . . ?
P1 C4 C5 C6 -151.52(12) . . . . ?
O1 C4 C5 C51 -149.83(13) . . . . ?
P1 C4 C5 C51 23.18(19) . . . . ?
C6 C5 C51 C52 -126.57(17) . . . . ?
C4 C5 C51 C52 59.13(19) . . . . ?
C6 C5 C51 C56 53.5(2) . . . . ?
C4 C5 C51 C56 -120.76(15) . . . . ?
C56 C51 C52 C53 -0.3(2) . . . . ?
C5 C51 C52 C53 179.81(14) . . . . ?
C51 C52 C53 C54 0.7(2) . . . . ?
C52 C53 C54 C55 -0.4(3) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C54 C55 C56 C51 0.7(2) . . . . ?
C52 C51 C56 C55 -0.4(2) . . . . ?
C5 C51 C56 C55 179.47(14) . . . . ?
C4 C5 C6 C61 174.81(15) . . . . ?
C51 C5 C6 C61 0.4(3) . . . . ?
C5 C6 C61 C62 37.1(3) . . . . ?
C5 C6 C61 C66 -142.79(17) . . . . ?
C66 C61 C62 C63 1.3(2) . . . . ?
C6 C61 C62 C63 -178.59(15) . . . . ?
C61 C62 C63 C64 0.3(3) . . . . ?
C62 C63 C64 C65 -1.0(3) . . . . ?
C63 C64 C65 C66 0.1(3) . . . . ?
C64 C65 C66 C61 1.6(3) . . . . ?
C62 C61 C66 C65 -2.3(2) . . . . ?
C6 C61 C66 C65 177.62(15) . . . . ?

_refine_diff_density_max         0.749
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_sadnew
_database_code_depnum_ccdc_archive 'CCDC 1840900'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          388
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H76 Al N2 P Si6'
_chemical_formula_weight         715.43

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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.561(2)
_cell_length_b                   13.234(2)
_cell_length_c                   14.421(3)
_cell_angle_alpha                75.054(6)
_cell_angle_beta                 84.325(6)
_cell_angle_gamma                77.357(6)
_cell_volume                     2257.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.262
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31788
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.079
_diffrn_reflns_theta_max         30.052
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13111
_reflns_number_gt                11139
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+0.4802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13111
_refine_ls_number_parameters     435
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.77350(2) 0.83847(2) 0.33502(2) 0.01455(7) Uani 1 1 d . . . . .
C10 C 0.82984(8) 0.73398(8) 0.45712(8) 0.01802(19) Uani 1 1 d . . . . .
H10 H 0.8605 0.6694 0.4319 0.022 Uiso 1 1 calc R U . . .
Si11 Si 0.73969(3) 0.67588(3) 0.55959(2) 0.02136(7) Uani 1 1 d . . . . .
C111 C 0.59160(10) 0.69446(10) 0.53310(9) 0.0272(2) Uani 1 1 d . . . . .
H11A H 0.5575 0.7704 0.5212 0.033 Uiso 1 1 calc R U . . .
H11B H 0.5537 0.6541 0.5882 0.033 Uiso 1 1 calc R U . . .
H11C H 0.5867 0.6685 0.4762 0.033 Uiso 1 1 calc R U . . .
C112 C 0.78928(11) 0.52736(10) 0.59958(10) 0.0325(3) Uani 1 1 d . . . . .
H11D H 0.7833 0.4944 0.5472 0.039 Uiso 1 1 calc R U . . .
H11E H 0.7447 0.4982 0.6556 0.039 Uiso 1 1 calc R U . . .
H11F H 0.8657 0.5120 0.6167 0.039 Uiso 1 1 calc R U . . .
C113 C 0.73426(11) 0.72838(11) 0.67003(9) 0.0314(3) Uani 1 1 d . . . . .
H11G H 0.8077 0.7125 0.6945 0.038 Uiso 1 1 calc R U . . .
H11H H 0.6853 0.6941 0.7195 0.038 Uiso 1 1 calc R U . . .
H11I H 0.7069 0.8058 0.6536 0.038 Uiso 1 1 calc R U . . .
Si12 Si 0.95748(2) 0.75673(3) 0.49840(2) 0.02087(7) Uani 1 1 d . . . . .
C121 C 1.02782(11) 0.63937(11) 0.59030(10) 0.0332(3) Uani 1 1 d . . . . .
H12A H 0.9823 0.6298 0.6499 0.040 Uiso 1 1 calc R U . . .
H12B H 1.0984 0.6521 0.6030 0.040 Uiso 1 1 calc R U . . .
H12C H 1.0396 0.5750 0.5660 0.040 Uiso 1 1 calc R U . . .
C122 C 0.93562(10) 0.87351(10) 0.55496(9) 0.0277(2) Uani 1 1 d . . . . .
H12D H 0.9073 0.9394 0.5075 0.033 Uiso 1 1 calc R U . . .
H12E H 1.0052 0.8785 0.5770 0.033 Uiso 1 1 calc R U . . .
H12F H 0.8830 0.8634 0.6098 0.033 Uiso 1 1 calc R U . . .
C123 C 1.06157(10) 0.77731(11) 0.39637(9) 0.0285(3) Uani 1 1 d . . . . .
H12G H 1.0810 0.7134 0.3710 0.034 Uiso 1 1 calc R U . . .
H12H H 1.1270 0.7904 0.4194 0.034 Uiso 1 1 calc R U . . .
H12I H 1.0311 0.8389 0.3454 0.034 Uiso 1 1 calc R U . . .
C20 C 0.80600(8) 0.98649(8) 0.31374(7) 0.01605(19) Uani 1 1 d . . . . .
H20 H 0.8705 0.9746 0.3535 0.019 Uiso 1 1 calc R U . . .
Si21 Si 0.69677(2) 1.07224(2) 0.37176(2) 0.01752(6) Uani 1 1 d . . . . .
C211 C 0.57930(9) 1.13582(10) 0.29094(9) 0.0254(2) Uani 1 1 d . . . . .
H21A H 0.5996 1.1943 0.2399 0.030 Uiso 1 1 calc R U . . .
H21B H 0.5156 1.1640 0.3285 0.030 Uiso 1 1 calc R U . . .
H21C H 0.5614 1.0824 0.2623 0.030 Uiso 1 1 calc R U . . .
C212 C 0.64498(9) 0.99338(10) 0.48880(8) 0.0236(2) Uani 1 1 d . . . . .
H21D H 0.6263 0.9289 0.4789 0.028 Uiso 1 1 calc R U . . .
H21E H 0.5799 1.0370 0.5126 0.028 Uiso 1 1 calc R U . . .
H21F H 0.7018 0.9731 0.5359 0.028 Uiso 1 1 calc R U . . .
C213 C 0.73990(10) 1.18192(10) 0.41077(10) 0.0288(3) Uani 1 1 d . . . . .
H21G H 0.7984 1.1509 0.4561 0.035 Uiso 1 1 calc R U . . .
H21H H 0.6774 1.2210 0.4421 0.035 Uiso 1 1 calc R U . . .
H21I H 0.7664 1.2310 0.3545 0.035 Uiso 1 1 calc R U . . .
Si22 Si 0.85257(2) 1.05529(2) 0.19157(2) 0.01934(7) Uani 1 1 d . . . . .
C221 C 0.99139(11) 0.98666(11) 0.15651(10) 0.0350(3) Uani 1 1 d . . . . .
H22A H 1.0449 0.9920 0.1992 0.042 Uiso 1 1 calc R U . . .
H22B H 1.0107 1.0207 0.0900 0.042 Uiso 1 1 calc R U . . .
H22C H 0.9914 0.9113 0.1620 0.042 Uiso 1 1 calc R U . . .
C222 C 0.75979(12) 1.06529(11) 0.09427(9) 0.0325(3) Uani 1 1 d . . . . .
H22D H 0.7628 0.9940 0.0848 0.039 Uiso 1 1 calc R U . . .
H22E H 0.7832 1.1114 0.0344 0.039 Uiso 1 1 calc R U . . .
H22F H 0.6848 1.0957 0.1127 0.039 Uiso 1 1 calc R U . . .
C223 C 0.86599(12) 1.19618(10) 0.18338(10) 0.0339(3) Uani 1 1 d . . . . .
H22G H 0.7938 1.2395 0.1932 0.041 Uiso 1 1 calc R U . . .
H22H H 0.8971 1.2261 0.1198 0.041 Uiso 1 1 calc R U . . .
H22I H 0.9141 1.1963 0.2329 0.041 Uiso 1 1 calc R U . . .
P1 P 0.68011(2) 0.80305(2) 0.15017(2) 0.01582(6) Uani 1 1 d . . . . .
H1 H 0.5722(12) 0.8840(11) 0.3562(11) 0.024(4) Uiso 1 1 d . . . . .
C1 C 0.80014(8) 0.77232(8) 0.22096(7) 0.01722(19) Uani 1 1 d . . . . .
C2 C 0.90202(9) 0.72334(9) 0.20002(8) 0.0219(2) Uani 1 1 d . . . . .
H2 H 0.9513 0.7166 0.2482 0.026 Uiso 1 1 calc R U . . .
C3 C 0.95748(10) 0.67586(10) 0.11709(9) 0.0259(2) Uani 1 1 d . . . . .
C31 C 0.90514(11) 0.73185(11) 0.02144(9) 0.0287(3) Uani 1 1 d . . . . .
H31A H 0.9456 0.7004 -0.0294 0.034 Uiso 1 1 calc R U . . .
H31B H 0.9070 0.8080 0.0065 0.034 Uiso 1 1 calc R U . . .
H31C H 0.8292 0.7231 0.0257 0.034 Uiso 1 1 calc R U . . .
C32 C 0.95905(12) 0.55522(11) 0.14087(11) 0.0373(3) Uani 1 1 d . . . . .
H32A H 0.8840 0.5437 0.1468 0.045 Uiso 1 1 calc R U . . .
H32B H 0.9948 0.5203 0.2016 0.045 Uiso 1 1 calc R U . . .
H32C H 0.9994 0.5249 0.0893 0.045 Uiso 1 1 calc R U . . .
C33 C 1.07723(11) 0.68932(13) 0.10782(11) 0.0391(3) Uani 1 1 d . . . . .
H33A H 1.1163 0.6569 0.0571 0.047 Uiso 1 1 calc R U . . .
H33B H 1.1121 0.6542 0.1689 0.047 Uiso 1 1 calc R U . . .
H33C H 1.0794 0.7655 0.0916 0.047 Uiso 1 1 calc R U . . .
C30 C 0.64956(9) 0.67398(8) 0.13828(8) 0.0190(2) Uani 1 1 d . . . . .
H30 H 0.7261 0.6346 0.1300 0.023 Uiso 1 1 calc R U . . .
Si31 Si 0.59757(3) 0.67989(3) 0.01608(2) 0.02497(7) Uani 1 1 d . . . . .
C311 C 0.60174(13) 0.81061(11) -0.07140(9) 0.0347(3) Uani 1 1 d . . . . .
H31D H 0.6743 0.8273 -0.0730 0.042 Uiso 1 1 calc R U . . .
H31E H 0.5465 0.8668 -0.0516 0.042 Uiso 1 1 calc R U . . .
H31F H 0.5866 0.8063 -0.1355 0.042 Uiso 1 1 calc R U . . .
C312 C 0.45509(12) 0.65595(11) 0.02102(11) 0.0356(3) Uani 1 1 d . . . . .
H31G H 0.4034 0.7151 0.0399 0.043 Uiso 1 1 calc R U . . .
H31H H 0.4496 0.5889 0.0682 0.043 Uiso 1 1 calc R U . . .
H31I H 0.4379 0.6514 -0.0424 0.043 Uiso 1 1 calc R U . . .
C313 C 0.69180(13) 0.57389(11) -0.03369(11) 0.0373(3) Uani 1 1 d . . . . .
H31J H 0.6651 0.5719 -0.0947 0.045 Uiso 1 1 calc R U . . .
H31K H 0.6943 0.5044 0.0121 0.045 Uiso 1 1 calc R U . . .
H31L H 0.7652 0.5899 -0.0445 0.045 Uiso 1 1 calc R U . . .
Si32 Si 0.60336(3) 0.57572(2) 0.24692(2) 0.02174(7) Uani 1 1 d . . . . .
C321 C 0.70175(11) 0.54623(11) 0.34312(9) 0.0314(3) Uani 1 1 d . . . . .
H32D H 0.7051 0.6126 0.3600 0.038 Uiso 1 1 calc R U . . .
H32E H 0.7743 0.5145 0.3202 0.038 Uiso 1 1 calc R U . . .
H32F H 0.6777 0.4961 0.3999 0.038 Uiso 1 1 calc R U . . .
C322 C 0.60739(15) 0.44709(10) 0.21373(11) 0.0409(3) Uani 1 1 d . . . . .
H32G H 0.6806 0.4218 0.1876 0.049 Uiso 1 1 calc R U . . .
H32H H 0.5537 0.4586 0.1652 0.049 Uiso 1 1 calc R U . . .
H32I H 0.5900 0.3936 0.2710 0.049 Uiso 1 1 calc R U . . .
C323 C 0.46277(11) 0.61880(11) 0.29620(11) 0.0340(3) Uani 1 1 d . . . . .
H32J H 0.4442 0.5612 0.3491 0.041 Uiso 1 1 calc R U . . .
H32K H 0.4107 0.6353 0.2455 0.041 Uiso 1 1 calc R U . . .
H32L H 0.4595 0.6825 0.3199 0.041 Uiso 1 1 calc R U . . .
N1 N 0.61898(7) 0.85758(7) 0.32150(7) 0.01787(17) Uani 1 1 d . . . . .
C40 C 0.57994(8) 0.84691(8) 0.24364(7) 0.01614(19) Uani 1 1 d . . . . .
N2 N 0.47352(7) 0.87804(8) 0.22667(7) 0.01953(18) Uani 1 1 d D . . . .
C41 C 0.4217(3) 0.8779(4) 0.1394(3) 0.0248(8) Uani 0.858(8) 1 d D U P A 1
H41A H 0.4506 0.8109 0.1188 0.030 Uiso 0.858(8) 1 calc R U P A 1
H41B H 0.4331 0.9393 0.0860 0.030 Uiso 0.858(8) 1 calc R U P A 1
C42 C 0.30062(17) 0.8871(2) 0.1715(2) 0.0325(5) Uani 0.858(8) 1 d D U P A 1
H42A H 0.2533 0.9213 0.1164 0.039 Uiso 0.858(8) 1 calc R U P A 1
H42B H 0.2838 0.8161 0.2027 0.039 Uiso 0.858(8) 1 calc R U P A 1
C43 C 0.28575(14) 0.9571(2) 0.24315(14) 0.0273(4) Uani 0.858(8) 1 d D U P A 1
H43A H 0.2228 0.9450 0.2886 0.033 Uiso 0.858(8) 1 calc R U P A 1
H43B H 0.2746 1.0337 0.2095 0.033 Uiso 0.858(8) 1 calc R U P A 1
C44 C 0.3929(2) 0.9209(10) 0.2953(5) 0.0230(6) Uani 0.858(8) 1 d D U P A 1
H44A H 0.4141 0.9819 0.3116 0.028 Uiso 0.858(8) 1 calc R U P A 1
H44B H 0.3862 0.8652 0.3551 0.028 Uiso 0.858(8) 1 calc R U P A 1
C41A C 0.4278(13) 0.865(3) 0.1421(15) 0.023(5) Uani 0.142(8) 1 d D U P A 2
H41C H 0.4314 0.7912 0.1449 0.028 Uiso 0.142(8) 1 calc R U P A 2
H41D H 0.4647 0.8968 0.0839 0.028 Uiso 0.142(8) 1 calc R U P A 2
C42A C 0.3092(10) 0.9251(14) 0.1495(9) 0.030(3) Uani 0.142(8) 1 d D U P A 2
H42C H 0.3021 0.9996 0.1189 0.036 Uiso 0.142(8) 1 calc R U P A 2
H42D H 0.2609 0.8957 0.1212 0.036 Uiso 0.142(8) 1 calc R U P A 2
C43A C 0.2865(9) 0.9078(17) 0.2554(8) 0.035(3) Uani 0.142(8) 1 d D U P A 2
H43C H 0.2688 0.8389 0.2823 0.042 Uiso 0.142(8) 1 calc R U P A 2
H43D H 0.2266 0.9615 0.2695 0.042 Uiso 0.142(8) 1 calc R U P A 2
C44A C 0.3913(14) 0.915(7) 0.296(3) 0.0230(6) Uani 0.142(8) 1 d D U P A 2
H44C H 0.3918 0.9874 0.2978 0.028 Uiso 0.142(8) 1 calc R U P A 2
H44D H 0.4017 0.8699 0.3598 0.028 Uiso 0.142(8) 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
Al1 N1 1.9244(10) . ?
Al1 C10 2.0188(11) . ?
Al1 C1 2.0222(11) . ?
Al1 C20 2.0281(11) . ?
C10 Si12 1.8731(11) . ?
C10 Si11 1.8764(11) . ?
C10 H10 1.0000 . ?
Si11 C112 1.8800(13) . ?
Si11 C113 1.8848(14) . ?
Si11 C111 1.8864(13) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
Si12 C123 1.8754(13) . ?
Si12 C121 1.8756(13) . ?
Si12 C122 1.8840(13) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C20 Si21 1.8578(11) . ?
C20 Si22 1.8647(11) . ?
C20 H20 1.0000 . ?
Si21 C212 1.8794(12) . ?
Si21 C211 1.8799(12) . ?
Si21 C213 1.8823(12) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
Si22 C221 1.8683(14) . ?
Si22 C222 1.8721(13) . ?
Si22 C223 1.8811(13) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
P1 C1 1.8173(11) . ?
P1 C40 1.8670(11) . ?
P1 C30 1.8829(11) . ?
C1 C2 1.3455(15) . ?
C2 C3 1.5302(16) . ?
C2 H2 0.9500 . ?
C3 C31 1.5241(18) . ?
C3 C32 1.5402(18) . ?
C3 C33 1.5418(18) . ?
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 . ?
C30 Si32 1.8925(11) . ?
C30 Si31 1.9164(12) . ?
C30 H30 1.0000 . ?
Si31 C311 1.8675(14) . ?
Si31 C313 1.8731(14) . ?
Si31 C312 1.8760(15) . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C312 H31H 0.9800 . ?
C312 H31I 0.9800 . ?
C313 H31J 0.9800 . ?
C313 H31K 0.9800 . ?
C313 H31L 0.9800 . ?
Si32 C321 1.8582(14) . ?
Si32 C323 1.8624(14) . ?
Si32 C322 1.8727(13) . ?
C321 H32D 0.9800 . ?
C321 H32E 0.9800 . ?
C321 H32F 0.9800 . ?
C322 H32G 0.9800 . ?
C322 H32H 0.9800 . ?
C322 H32I 0.9800 . ?
C323 H32J 0.9800 . ?
C323 H32K 0.9800 . ?
C323 H32L 0.9800 . ?
N1 C40 1.3199(13) . ?
N1 H1 0.812(15) . ?
C40 N2 1.3372(13) . ?
N2 C41A 1.461(15) . ?
N2 C44A 1.466(16) . ?
N2 C44 1.472(3) . ?
N2 C41 1.474(3) . ?
C41 C42 1.533(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.529(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.530(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C41A C42A 1.534(16) . ?
C41A H41C 0.9600 . ?
C41A H41D 0.9600 . ?
C42A C43A 1.493(14) . ?
C42A H42C 0.9600 . ?
C42A H42D 0.9600 . ?
C43A C44A 1.527(17) . ?
C43A H43C 0.9600 . ?
C43A H43D 0.9600 . ?
C44A H44C 0.9600 . ?
C44A H44D 0.9600 . ?

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
N1 Al1 C10 114.43(4) . . ?
N1 Al1 C1 88.73(4) . . ?
C10 Al1 C1 112.36(5) . . ?
N1 Al1 C20 106.59(4) . . ?
C10 Al1 C20 115.02(4) . . ?
C1 Al1 C20 116.76(4) . . ?
Si12 C10 Si11 112.54(6) . . ?
Si12 C10 Al1 114.58(5) . . ?
Si11 C10 Al1 123.99(6) . . ?
Si12 C10 H10 100.0 . . ?
Si11 C10 H10 100.0 . . ?
Al1 C10 H10 100.0 . . ?
C10 Si11 C112 109.95(6) . . ?
C10 Si11 C113 115.03(6) . . ?
C112 Si11 C113 105.98(6) . . ?
C10 Si11 C111 115.88(5) . . ?
C112 Si11 C111 105.17(6) . . ?
C113 Si11 C111 103.92(6) . . ?
Si11 C111 H11A 109.5 . . ?
Si11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
Si11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si11 C112 H11D 109.5 . . ?
Si11 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
Si11 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
Si11 C113 H11G 109.5 . . ?
Si11 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
Si11 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C10 Si12 C123 110.94(5) . . ?
C10 Si12 C121 113.09(6) . . ?
C123 Si12 C121 104.56(6) . . ?
C10 Si12 C122 114.24(5) . . ?
C123 Si12 C122 108.07(6) . . ?
C121 Si12 C122 105.31(6) . . ?
Si12 C121 H12A 109.5 . . ?
Si12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
Si12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Si12 C122 H12D 109.5 . . ?
Si12 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
Si12 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si12 C123 H12G 109.5 . . ?
Si12 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
Si12 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si21 C20 Si22 113.89(5) . . ?
Si21 C20 Al1 110.63(5) . . ?
Si22 C20 Al1 119.19(5) . . ?
Si21 C20 H20 103.7 . . ?
Si22 C20 H20 103.7 . . ?
Al1 C20 H20 103.7 . . ?
C20 Si21 C212 111.12(5) . . ?
C20 Si21 C211 111.18(5) . . ?
C212 Si21 C211 109.16(6) . . ?
C20 Si21 C213 115.76(5) . . ?
C212 Si21 C213 101.64(6) . . ?
C211 Si21 C213 107.46(6) . . ?
Si21 C211 H21A 109.5 . . ?
Si21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
Si21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
Si21 C212 H21D 109.5 . . ?
Si21 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
Si21 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
Si21 C213 H21G 109.5 . . ?
Si21 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
Si21 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C20 Si22 C221 111.48(6) . . ?
C20 Si22 C222 114.14(5) . . ?
C221 Si22 C222 107.18(7) . . ?
C20 Si22 C223 112.91(5) . . ?
C221 Si22 C223 104.94(6) . . ?
C222 Si22 C223 105.54(6) . . ?
Si22 C221 H22A 109.5 . . ?
Si22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
Si22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
Si22 C222 H22D 109.5 . . ?
Si22 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
Si22 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
Si22 C223 H22G 109.5 . . ?
Si22 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
Si22 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C1 P1 C40 96.23(5) . . ?
C1 P1 C30 108.48(5) . . ?
C40 P1 C30 105.97(5) . . ?
C2 C1 P1 127.90(9) . . ?
C2 C1 Al1 119.13(8) . . ?
P1 C1 Al1 112.51(5) . . ?
C1 C2 C3 135.23(11) . . ?
C1 C2 H2 112.4 . . ?
C3 C2 H2 112.4 . . ?
C31 C3 C2 112.89(10) . . ?
C31 C3 C32 110.64(11) . . ?
C2 C3 C32 110.33(10) . . ?
C31 C3 C33 108.34(11) . . ?
C2 C3 C33 107.15(10) . . ?
C32 C3 C33 107.24(11) . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 H32A 109.5 . . ?
C3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P1 C30 Si32 120.70(6) . . ?
P1 C30 Si31 114.69(6) . . ?
Si32 C30 Si31 117.68(5) . . ?
P1 C30 H30 98.8 . . ?
Si32 C30 H30 98.8 . . ?
Si31 C30 H30 98.8 . . ?
C311 Si31 C313 107.34(7) . . ?
C311 Si31 C312 107.52(7) . . ?
C313 Si31 C312 108.06(7) . . ?
C311 Si31 C30 111.96(5) . . ?
C313 Si31 C30 107.28(6) . . ?
C312 Si31 C30 114.41(6) . . ?
Si31 C311 H31D 109.5 . . ?
Si31 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
Si31 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
Si31 C312 H31G 109.5 . . ?
Si31 C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
Si31 C312 H31I 109.5 . . ?
H31G C312 H31I 109.5 . . ?
H31H C312 H31I 109.5 . . ?
Si31 C313 H31J 109.5 . . ?
Si31 C313 H31K 109.5 . . ?
H31J C313 H31K 109.5 . . ?
Si31 C313 H31L 109.5 . . ?
H31J C313 H31L 109.5 . . ?
H31K C313 H31L 109.5 . . ?
C321 Si32 C323 109.18(7) . . ?
C321 Si32 C322 106.95(7) . . ?
C323 Si32 C322 107.19(7) . . ?
C321 Si32 C30 109.09(6) . . ?
C323 Si32 C30 115.27(6) . . ?
C322 Si32 C30 108.84(6) . . ?
Si32 C321 H32D 109.5 . . ?
Si32 C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
Si32 C321 H32F 109.5 . . ?
H32D C321 H32F 109.5 . . ?
H32E C321 H32F 109.5 . . ?
Si32 C322 H32G 109.5 . . ?
Si32 C322 H32H 109.5 . . ?
H32G C322 H32H 109.5 . . ?
Si32 C322 H32I 109.5 . . ?
H32G C322 H32I 109.5 . . ?
H32H C322 H32I 109.5 . . ?
Si32 C323 H32J 109.5 . . ?
Si32 C323 H32K 109.5 . . ?
H32J C323 H32K 109.5 . . ?
Si32 C323 H32L 109.5 . . ?
H32J C323 H32L 109.5 . . ?
H32K C323 H32L 109.5 . . ?
C40 N1 Al1 121.48(8) . . ?
C40 N1 H1 113.1(10) . . ?
Al1 N1 H1 124.3(10) . . ?
N1 C40 N2 121.39(10) . . ?
N1 C40 P1 117.68(8) . . ?
N2 C40 P1 120.49(8) . . ?
C40 N2 C41A 122.5(6) . . ?
C40 N2 C44A 123.0(9) . . ?
C41A N2 C44A 114.0(9) . . ?
C40 N2 C44 122.25(16) . . ?
C40 N2 C41 126.36(15) . . ?
C44 N2 C41 111.4(2) . . ?
N2 C41 C42 103.0(2) . . ?
N2 C41 H41A 111.2 . . ?
C42 C41 H41A 111.2 . . ?
N2 C41 H41B 111.2 . . ?
C42 C41 H41B 111.2 . . ?
H41A C41 H41B 109.1 . . ?
C43 C42 C41 103.4(2) . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C41 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
C42 C43 C44 103.6(3) . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
C44 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
N2 C44 C43 104.7(2) . . ?
N2 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
N2 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
N2 C41A C42A 102.0(11) . . ?
N2 C41A H41C 111.4 . . ?
C42A C41A H41C 111.4 . . ?
N2 C41A H41D 111.4 . . ?
C42A C41A H41D 111.4 . . ?
H41C C41A H41D 109.2 . . ?
C43A C42A C41A 102.9(12) . . ?
C43A C42A H42C 111.2 . . ?
C41A C42A H42C 111.2 . . ?
C43A C42A H42D 111.2 . . ?
C41A C42A H42D 111.2 . . ?
H42C C42A H42D 109.1 . . ?
C42A C43A C44A 105.7(17) . . ?
C42A C43A H43C 110.6 . . ?
C44A C43A H43C 110.6 . . ?
C42A C43A H43D 110.6 . . ?
C44A C43A H43D 110.6 . . ?
H43C C43A H43D 108.7 . . ?
N2 C44A C43A 100.9(12) . . ?
N2 C44A H44C 111.6 . . ?
C43A C44A H44C 111.6 . . ?
N2 C44A H44D 111.6 . . ?
C43A C44A H44D 111.6 . . ?
H44C C44A H44D 109.4 . . ?

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
Si12 C10 Si11 C112 -81.85(7) . . . . ?
Al1 C10 Si11 C112 132.76(7) . . . . ?
Si12 C10 Si11 C113 37.66(8) . . . . ?
Al1 C10 Si11 C113 -107.73(8) . . . . ?
Si12 C10 Si11 C111 159.10(6) . . . . ?
Al1 C10 Si11 C111 13.71(9) . . . . ?
Si11 C10 Si12 C123 164.01(6) . . . . ?
Al1 C10 Si12 C123 -47.18(7) . . . . ?
Si11 C10 Si12 C121 46.90(8) . . . . ?
Al1 C10 Si12 C121 -164.29(6) . . . . ?
Si11 C10 Si12 C122 -73.55(7) . . . . ?
Al1 C10 Si12 C122 75.26(7) . . . . ?
Si22 C20 Si21 C212 174.36(5) . . . . ?
Al1 C20 Si21 C212 36.92(7) . . . . ?
Si22 C20 Si21 C211 52.56(7) . . . . ?
Al1 C20 Si21 C211 -84.88(6) . . . . ?
Si22 C20 Si21 C213 -70.40(7) . . . . ?
Al1 C20 Si21 C213 152.16(6) . . . . ?
Si21 C20 Si22 C221 158.99(7) . . . . ?
Al1 C20 Si22 C221 -67.47(8) . . . . ?
Si21 C20 Si22 C222 -79.39(7) . . . . ?
Al1 C20 Si22 C222 54.14(8) . . . . ?
Si21 C20 Si22 C223 41.14(8) . . . . ?
Al1 C20 Si22 C223 174.68(6) . . . . ?
C40 P1 C1 C2 171.21(10) . . . . ?
C30 P1 C1 C2 62.04(11) . . . . ?
C40 P1 C1 Al1 -16.71(6) . . . . ?
C30 P1 C1 Al1 -125.88(5) . . . . ?
P1 C1 C2 C3 -0.4(2) . . . . ?
Al1 C1 C2 C3 -171.97(11) . . . . ?
C1 C2 C3 C31 29.95(19) . . . . ?
C1 C2 C3 C32 -94.42(16) . . . . ?
C1 C2 C3 C33 149.15(14) . . . . ?
C1 P1 C30 Si32 66.90(8) . . . . ?
C40 P1 C30 Si32 -35.49(8) . . . . ?
C1 P1 C30 Si31 -142.91(6) . . . . ?
C40 P1 C30 Si31 114.70(6) . . . . ?
P1 C30 Si32 C321 -52.61(8) . . . . ?
Si31 C30 Si32 C321 158.06(7) . . . . ?
P1 C30 Si32 C323 70.61(9) . . . . ?
Si31 C30 Si32 C323 -78.72(8) . . . . ?
P1 C30 Si32 C322 -168.97(8) . . . . ?
Si31 C30 Si32 C322 41.70(9) . . . . ?
Al1 N1 C40 N2 -168.15(8) . . . . ?
Al1 N1 C40 P1 4.24(11) . . . . ?
C1 P1 C40 N1 8.51(9) . . . . ?
C30 P1 C40 N1 119.79(8) . . . . ?
C1 P1 C40 N2 -179.03(8) . . . . ?
C30 P1 C40 N2 -67.76(9) . . . . ?
N1 C40 N2 C41A -178.7(16) . . . . ?
P1 C40 N2 C41A 9.1(16) . . . . ?
N1 C40 N2 C44A -7(4) . . . . ?
P1 C40 N2 C44A -179(4) . . . . ?
N1 C40 N2 C44 -3.0(6) . . . . ?
P1 C40 N2 C44 -175.2(6) . . . . ?
N1 C40 N2 C41 175.0(3) . . . . ?
P1 C40 N2 C41 2.8(3) . . . . ?
C40 N2 C41 C42 163.17(19) . . . . ?
C44 N2 C41 C42 -18.6(7) . . . . ?
N2 C41 C42 C43 33.9(4) . . . . ?
C41 C42 C43 C44 -36.9(6) . . . . ?
C40 N2 C44 C43 174.0(3) . . . . ?
C41 N2 C44 C43 -4.3(9) . . . . ?
C42 C43 C44 N2 25.5(8) . . . . ?
C40 N2 C41A C42A -173.0(10) . . . . ?
C44A N2 C41A C42A 14(4) . . . . ?
N2 C41A C42A C43A -32(2) . . . . ?
C41A C42A C43A C44A 39(4) . . . . ?
C40 N2 C44A C43A -163.9(19) . . . . ?
C41A N2 C44A C43A 9(6) . . . . ?
C42A C43A C44A N2 -29(5) . . . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_sad_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1840901'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          407
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H77 Al N P Si6'
_chemical_formula_weight         702.43

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'
N N 0.0061 0.0033 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3878(2)
_cell_length_b                   17.6276(3)
_cell_length_c                   21.3164(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.3850(10)
_cell_angle_gamma                90
_cell_volume                     4546.48(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      29.99

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.258
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79368
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.266
_diffrn_reflns_theta_max         30.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13286
_reflns_number_gt                10513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13286
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.67002(3) 0.75354(2) 0.38965(2) 0.01038(7) Uani 1 1 d . . . . .
C10 C 0.70445(9) 0.86530(6) 0.39047(5) 0.0120(2) Uani 1 1 d . . . . .
H10 H 0.7522 0.8699 0.3583 0.014 Uiso 1 1 calc R U . . .
Si11 Si 0.58886(3) 0.93363(2) 0.35976(2) 0.01374(7) Uani 1 1 d . . . . .
C111 C 0.48003(11) 0.90193(8) 0.28970(7) 0.0326(3) Uani 1 1 d . . . . .
H11A H 0.4461 0.8549 0.3007 0.039 Uiso 1 1 calc R U . . .
H11B H 0.5136 0.8929 0.2527 0.039 Uiso 1 1 calc R U . . .
H11C H 0.4233 0.9414 0.2789 0.039 Uiso 1 1 calc R U . . .
C112 C 0.51323(11) 0.95821(8) 0.42441(7) 0.0253(3) Uani 1 1 d . . . . .
H11D H 0.4566 0.9964 0.4083 0.030 Uiso 1 1 calc R U . . .
H11E H 0.5656 0.9785 0.4617 0.030 Uiso 1 1 calc R U . . .
H11F H 0.4780 0.9125 0.4370 0.030 Uiso 1 1 calc R U . . .
C113 C 0.63945(11) 1.02375(7) 0.32938(7) 0.0244(3) Uani 1 1 d . . . . .
H11G H 0.6744 1.0123 0.2934 0.029 Uiso 1 1 calc R U . . .
H11H H 0.6935 1.0479 0.3640 0.029 Uiso 1 1 calc R U . . .
H11I H 0.5769 1.0582 0.3149 0.029 Uiso 1 1 calc R U . . .
Si12 Si 0.79665(3) 0.89909(2) 0.46677(2) 0.01642(7) Uani 1 1 d . . . . .
C121 C 0.74514(12) 0.86761(8) 0.53913(6) 0.0245(3) Uani 1 1 d . . . . .
H12A H 0.6722 0.8899 0.5379 0.029 Uiso 1 1 calc R U . . .
H12B H 0.7968 0.8844 0.5781 0.029 Uiso 1 1 calc R U . . .
H12C H 0.7395 0.8122 0.5392 0.029 Uiso 1 1 calc R U . . .
C122 C 0.81247(12) 1.00488(7) 0.47629(7) 0.0292(3) Uani 1 1 d . . . . .
H12D H 0.7397 1.0280 0.4737 0.035 Uiso 1 1 calc R U . . .
H12E H 0.8456 1.0253 0.4420 0.035 Uiso 1 1 calc R U . . .
H12F H 0.8603 1.0165 0.5181 0.035 Uiso 1 1 calc R U . . .
C123 C 0.94242(10) 0.86484(8) 0.47538(7) 0.0255(3) Uani 1 1 d . . . . .
H12G H 0.9862 0.8802 0.5174 0.031 Uiso 1 1 calc R U . . .
H12H H 0.9744 0.8870 0.4413 0.031 Uiso 1 1 calc R U . . .
H12I H 0.9428 0.8094 0.4719 0.031 Uiso 1 1 calc R U . . .
C20 C 0.78381(9) 0.68603(6) 0.44447(5) 0.0133(2) Uani 1 1 d . . . . .
H20 H 0.8272 0.7239 0.4746 0.016 Uiso 1 1 calc R U . . .
Si21 Si 0.74850(3) 0.61497(2) 0.50255(2) 0.01622(7) Uani 1 1 d . . . . .
C211 C 0.63685(12) 0.54554(8) 0.46746(7) 0.0299(3) Uani 1 1 d . . . . .
H21A H 0.6288 0.5082 0.5002 0.036 Uiso 1 1 calc R U . . .
H21B H 0.6566 0.5196 0.4309 0.036 Uiso 1 1 calc R U . . .
H21C H 0.5669 0.5727 0.4530 0.036 Uiso 1 1 calc R U . . .
C212 C 0.70181(10) 0.66179(7) 0.57121(6) 0.0219(3) Uani 1 1 d . . . . .
H21D H 0.7616 0.6936 0.5952 0.026 Uiso 1 1 calc R U . . .
H21E H 0.6826 0.6229 0.5998 0.026 Uiso 1 1 calc R U . . .
H21F H 0.6369 0.6934 0.5545 0.026 Uiso 1 1 calc R U . . .
C213 C 0.86982(11) 0.55619(8) 0.54321(6) 0.0261(3) Uani 1 1 d . . . . .
H21G H 0.9285 0.5896 0.5661 0.031 Uiso 1 1 calc R U . . .
H21H H 0.8974 0.5268 0.5109 0.031 Uiso 1 1 calc R U . . .
H21I H 0.8468 0.5216 0.5739 0.031 Uiso 1 1 calc R U . . .
Si22 Si 0.89145(3) 0.65186(2) 0.40072(2) 0.01801(8) Uani 1 1 d . . . . .
C221 C 0.90735(11) 0.71659(9) 0.33313(7) 0.0323(3) Uani 1 1 d . . . . .
H22A H 0.8392 0.7161 0.2998 0.039 Uiso 1 1 calc R U . . .
H22B H 0.9691 0.6991 0.3148 0.039 Uiso 1 1 calc R U . . .
H22C H 0.9221 0.7683 0.3495 0.039 Uiso 1 1 calc R U . . .
C222 C 0.86311(11) 0.55459(8) 0.36582(7) 0.0287(3) Uani 1 1 d . . . . .
H22D H 0.8627 0.5181 0.4004 0.034 Uiso 1 1 calc R U . . .
H22E H 0.9208 0.5406 0.3429 0.034 Uiso 1 1 calc R U . . .
H22F H 0.7910 0.5541 0.3359 0.034 Uiso 1 1 calc R U . . .
C223 C 1.03292(10) 0.65113(8) 0.45518(7) 0.0241(3) Uani 1 1 d . . . . .
H22G H 1.0512 0.7023 0.4722 0.029 Uiso 1 1 calc R U . . .
H22H H 1.0876 0.6349 0.4309 0.029 Uiso 1 1 calc R U . . .
H22I H 1.0335 0.6159 0.4908 0.029 Uiso 1 1 calc R U . . .
C1 C 0.60271(9) 0.71447(6) 0.30132(5) 0.0127(2) Uani 1 1 d . . . . .
C2 C 0.62355(9) 0.75804(6) 0.25355(5) 0.0135(2) Uani 1 1 d . . . . .
H2 H 0.6568 0.8052 0.2682 0.016 Uiso 1 1 calc R U . . .
C3 C 0.60537(10) 0.74820(7) 0.18086(5) 0.0158(2) Uani 1 1 d . . . . .
C31 C 0.64412(11) 0.66973(7) 0.16356(6) 0.0216(3) Uani 1 1 d . . . . .
H31A H 0.7221 0.6628 0.1843 0.026 Uiso 1 1 calc R U . . .
H31B H 0.6353 0.6659 0.1169 0.026 Uiso 1 1 calc R U . . .
H31C H 0.5997 0.6304 0.1785 0.026 Uiso 1 1 calc R U . . .
C32 C 0.48354(10) 0.76050(7) 0.14885(6) 0.0206(3) Uani 1 1 d . . . . .
H32A H 0.4380 0.7231 0.1653 0.025 Uiso 1 1 calc R U . . .
H32B H 0.4736 0.7545 0.1023 0.025 Uiso 1 1 calc R U . . .
H32C H 0.4611 0.8118 0.1585 0.025 Uiso 1 1 calc R U . . .
C33 C 0.67394(11) 0.80870(8) 0.15531(6) 0.0259(3) Uani 1 1 d . . . . .
H33A H 0.6500 0.8592 0.1658 0.031 Uiso 1 1 calc R U . . .
H33B H 0.6633 0.8037 0.1086 0.031 Uiso 1 1 calc R U . . .
H33C H 0.7523 0.8018 0.1752 0.031 Uiso 1 1 calc R U . . .
P1 P 0.56117(3) 0.61559(2) 0.30025(2) 0.01624(7) Uani 1 1 d . . . . .
H1 H 0.5150(11) 0.6174(8) 0.3523(7) 0.021(4) Uiso 1 1 d . . . . .
C30 C 0.42980(9) 0.58769(7) 0.24251(5) 0.0154(2) Uani 1 1 d . . . . .
H30 H 0.4320 0.6128 0.2007 0.018 Uiso 1 1 calc R U . . .
Si31 Si 0.29985(3) 0.62148(2) 0.26573(2) 0.01850(8) Uani 1 1 d . . . . .
C311 C 0.30934(11) 0.72404(8) 0.28839(7) 0.0269(3) Uani 1 1 d . . . . .
H31D H 0.3176 0.7545 0.2513 0.032 Uiso 1 1 calc R U . . .
H31E H 0.3734 0.7320 0.3237 0.032 Uiso 1 1 calc R U . . .
H31F H 0.2419 0.7394 0.3021 0.032 Uiso 1 1 calc R U . . .
C312 C 0.17631(11) 0.61409(9) 0.19820(7) 0.0291(3) Uani 1 1 d . . . . .
H31G H 0.1101 0.6291 0.2133 0.035 Uiso 1 1 calc R U . . .
H31H H 0.1683 0.5616 0.1827 0.035 Uiso 1 1 calc R U . . .
H31I H 0.1858 0.6477 0.1631 0.035 Uiso 1 1 calc R U . . .
C313 C 0.27211(13) 0.56469(9) 0.33498(7) 0.0337(3) Uani 1 1 d . . . . .
H31J H 0.2120 0.5884 0.3513 0.040 Uiso 1 1 calc R U . . .
H31K H 0.3390 0.5631 0.3692 0.040 Uiso 1 1 calc R U . . .
H31L H 0.2508 0.5130 0.3206 0.040 Uiso 1 1 calc R U . . .
Si32 Si 0.44667(3) 0.48216(2) 0.22979(2) 0.02016(8) Uani 1 1 d . . . . .
C321 C 0.32134(13) 0.44018(9) 0.17667(8) 0.0407(4) Uani 1 1 d . . . . .
H32D H 0.3001 0.4708 0.1376 0.049 Uiso 1 1 calc R U . . .
H32E H 0.2605 0.4394 0.1994 0.049 Uiso 1 1 calc R U . . .
H32F H 0.3376 0.3883 0.1651 0.049 Uiso 1 1 calc R U . . .
C322 C 0.47786(15) 0.42891(8) 0.30741(8) 0.0392(4) Uani 1 1 d . . . . .
H32G H 0.4865 0.3749 0.2989 0.047 Uiso 1 1 calc R U . . .
H32H H 0.4170 0.4356 0.3296 0.047 Uiso 1 1 calc R U . . .
H32I H 0.5464 0.4483 0.3344 0.047 Uiso 1 1 calc R U . . .
C323 C 0.56402(13) 0.46595(8) 0.18969(9) 0.0386(4) Uani 1 1 d . . . . .
H32J H 0.5723 0.4114 0.1830 0.046 Uiso 1 1 calc R U . . .
H32K H 0.6322 0.4858 0.2168 0.046 Uiso 1 1 calc R U . . .
H32L H 0.5495 0.4920 0.1481 0.046 Uiso 1 1 calc R U . . .
C4 C 0.53638(9) 0.75199(6) 0.43712(5) 0.0142(2) Uani 1 1 d . . . . .
N1 N 0.46753(8) 0.75348(5) 0.46545(5) 0.01482(19) Uani 1 1 d . . . . .
C5 C 0.38112(10) 0.75448(7) 0.50350(6) 0.0177(2) Uani 1 1 d . . . . .
C51 C 0.42705(12) 0.79885(9) 0.56468(7) 0.0290(3) Uani 1 1 d . . . . .
H51A H 0.4935 0.7735 0.5888 0.035 Uiso 1 1 calc R U . . .
H51B H 0.3713 0.8012 0.5911 0.035 Uiso 1 1 calc R U . . .
H51C H 0.4459 0.8504 0.5535 0.035 Uiso 1 1 calc R U . . .
C52 C 0.35827(11) 0.67186(8) 0.51749(7) 0.0255(3) Uani 1 1 d . . . . .
H52A H 0.3333 0.6445 0.4769 0.031 Uiso 1 1 calc R U . . .
H52B H 0.3007 0.6696 0.5426 0.031 Uiso 1 1 calc R U . . .
H52C H 0.4261 0.6484 0.5419 0.031 Uiso 1 1 calc R U . . .
C53 C 0.28012(11) 0.79340(8) 0.46285(7) 0.0274(3) Uani 1 1 d . . . . .
H53A H 0.3000 0.8449 0.4521 0.033 Uiso 1 1 calc R U . . .
H53B H 0.2213 0.7960 0.4871 0.033 Uiso 1 1 calc R U . . .
H53C H 0.2541 0.7644 0.4233 0.033 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1 2.0103(11) . ?
Al1 C10 2.0151(11) . ?
Al1 C20 2.0155(11) . ?
Al1 C4 2.1175(12) . ?
C10 Si12 1.8729(11) . ?
C10 Si11 1.8781(11) . ?
C10 H10 1.0000 . ?
Si11 C111 1.8699(14) . ?
Si11 C113 1.8733(13) . ?
Si11 C112 1.8758(13) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
Si12 C121 1.8751(13) . ?
Si12 C123 1.8754(14) . ?
Si12 C122 1.8816(13) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C20 Si21 1.8776(11) . ?
C20 Si22 1.8826(11) . ?
C20 H20 1.0000 . ?
Si21 C212 1.8763(13) . ?
Si21 C213 1.8773(13) . ?
Si21 C211 1.8779(14) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
Si22 C222 1.8722(14) . ?
Si22 C221 1.8810(14) . ?
Si22 C223 1.8832(13) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
C1 C2 1.3440(16) . ?
C1 P1 1.8161(11) . ?
C2 C3 1.5271(15) . ?
C2 H2 0.9500 . ?
C3 C32 1.5325(16) . ?
C3 C33 1.5343(17) . ?
C3 C31 1.5349(16) . ?
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 . ?
P1 C30 1.8830(11) . ?
P1 H1 1.353(14) . ?
C30 Si31 1.8796(12) . ?
C30 Si32 1.8980(12) . ?
C30 H30 1.0000 . ?
Si31 C312 1.8672(13) . ?
Si31 C311 1.8684(14) . ?
Si31 C313 1.8754(14) . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C312 H31H 0.9800 . ?
C312 H31I 0.9800 . ?
C313 H31J 0.9800 . ?
C313 H31K 0.9800 . ?
C313 H31L 0.9800 . ?
Si32 C323 1.8597(14) . ?
Si32 C321 1.8670(15) . ?
Si32 C322 1.8693(16) . ?
C321 H32D 0.9800 . ?
C321 H32E 0.9800 . ?
C321 H32F 0.9800 . ?
C322 H32G 0.9800 . ?
C322 H32H 0.9800 . ?
C322 H32I 0.9800 . ?
C323 H32J 0.9800 . ?
C323 H32K 0.9800 . ?
C323 H32L 0.9800 . ?
C4 N1 1.1462(14) . ?
N1 C5 1.4753(14) . ?
C5 C51 1.5224(18) . ?
C5 C53 1.5237(18) . ?
C5 C52 1.5252(17) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 C10 112.80(5) . . ?
C1 Al1 C20 116.03(5) . . ?
C10 Al1 C20 116.86(5) . . ?
C1 Al1 C4 103.50(5) . . ?
C10 Al1 C4 101.19(5) . . ?
C20 Al1 C4 103.69(5) . . ?
Si12 C10 Si11 112.09(6) . . ?
Si12 C10 Al1 114.01(6) . . ?
Si11 C10 Al1 118.68(6) . . ?
Si12 C10 H10 103.2 . . ?
Si11 C10 H10 103.2 . . ?
Al1 C10 H10 103.2 . . ?
C111 Si11 C113 102.40(7) . . ?
C111 Si11 C112 105.53(7) . . ?
C113 Si11 C112 108.35(6) . . ?
C111 Si11 C10 116.86(6) . . ?
C113 Si11 C10 112.20(5) . . ?
C112 Si11 C10 110.83(6) . . ?
Si11 C111 H11A 109.5 . . ?
Si11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
Si11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si11 C112 H11D 109.5 . . ?
Si11 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
Si11 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
Si11 C113 H11G 109.5 . . ?
Si11 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
Si11 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C10 Si12 C121 111.63(6) . . ?
C10 Si12 C123 112.19(6) . . ?
C121 Si12 C123 108.34(6) . . ?
C10 Si12 C122 116.03(6) . . ?
C121 Si12 C122 104.51(6) . . ?
C123 Si12 C122 103.46(6) . . ?
Si12 C121 H12A 109.5 . . ?
Si12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
Si12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Si12 C122 H12D 109.5 . . ?
Si12 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
Si12 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si12 C123 H12G 109.5 . . ?
Si12 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
Si12 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si21 C20 Si22 113.78(6) . . ?
Si21 C20 Al1 122.91(6) . . ?
Si22 C20 Al1 112.53(6) . . ?
Si21 C20 H20 101.0 . . ?
Si22 C20 H20 101.0 . . ?
Al1 C20 H20 101.0 . . ?
C212 Si21 C213 103.47(6) . . ?
C212 Si21 C20 112.04(5) . . ?
C213 Si21 C20 113.33(6) . . ?
C212 Si21 C211 105.87(7) . . ?
C213 Si21 C211 105.81(7) . . ?
C20 Si21 C211 115.33(6) . . ?
Si21 C211 H21A 109.5 . . ?
Si21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
Si21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
Si21 C212 H21D 109.5 . . ?
Si21 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
Si21 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
Si21 C213 H21G 109.5 . . ?
Si21 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
Si21 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C222 Si22 C221 107.02(7) . . ?
C222 Si22 C20 113.42(6) . . ?
C221 Si22 C20 112.77(6) . . ?
C222 Si22 C223 108.01(6) . . ?
C221 Si22 C223 103.88(6) . . ?
C20 Si22 C223 111.17(6) . . ?
Si22 C221 H22A 109.5 . . ?
Si22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
Si22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
Si22 C222 H22D 109.5 . . ?
Si22 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
Si22 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
Si22 C223 H22G 109.5 . . ?
Si22 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
Si22 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C2 C1 P1 129.72(9) . . ?
C2 C1 Al1 113.91(8) . . ?
P1 C1 Al1 113.58(6) . . ?
C1 C2 C3 133.89(10) . . ?
C1 C2 H2 113.1 . . ?
C3 C2 H2 113.1 . . ?
C2 C3 C32 110.65(9) . . ?
C2 C3 C33 107.98(10) . . ?
C32 C3 C33 108.11(10) . . ?
C2 C3 C31 111.13(9) . . ?
C32 C3 C31 110.45(10) . . ?
C33 C3 C31 108.40(10) . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 H32A 109.5 . . ?
C3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 P1 C30 117.50(5) . . ?
C1 P1 H1 97.8(6) . . ?
C30 P1 H1 94.8(6) . . ?
Si31 C30 P1 114.46(6) . . ?
Si31 C30 Si32 118.36(6) . . ?
P1 C30 Si32 104.08(6) . . ?
Si31 C30 H30 106.4 . . ?
P1 C30 H30 106.4 . . ?
Si32 C30 H30 106.4 . . ?
C312 Si31 C311 105.22(7) . . ?
C312 Si31 C313 108.14(7) . . ?
C311 Si31 C313 108.97(7) . . ?
C312 Si31 C30 112.43(6) . . ?
C311 Si31 C30 111.39(6) . . ?
C313 Si31 C30 110.49(6) . . ?
Si31 C311 H31D 109.5 . . ?
Si31 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
Si31 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
Si31 C312 H31G 109.5 . . ?
Si31 C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
Si31 C312 H31I 109.5 . . ?
H31G C312 H31I 109.5 . . ?
H31H C312 H31I 109.5 . . ?
Si31 C313 H31J 109.5 . . ?
Si31 C313 H31K 109.5 . . ?
H31J C313 H31K 109.5 . . ?
Si31 C313 H31L 109.5 . . ?
H31J C313 H31L 109.5 . . ?
H31K C313 H31L 109.5 . . ?
C323 Si32 C321 106.90(8) . . ?
C323 Si32 C322 107.23(8) . . ?
C321 Si32 C322 108.96(8) . . ?
C323 Si32 C30 109.70(6) . . ?
C321 Si32 C30 111.87(6) . . ?
C322 Si32 C30 111.95(6) . . ?
Si32 C321 H32D 109.5 . . ?
Si32 C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
Si32 C321 H32F 109.5 . . ?
H32D C321 H32F 109.5 . . ?
H32E C321 H32F 109.5 . . ?
Si32 C322 H32G 109.5 . . ?
Si32 C322 H32H 109.5 . . ?
H32G C322 H32H 109.5 . . ?
Si32 C322 H32I 109.5 . . ?
H32G C322 H32I 109.5 . . ?
H32H C322 H32I 109.5 . . ?
Si32 C323 H32J 109.5 . . ?
Si32 C323 H32K 109.5 . . ?
H32J C323 H32K 109.5 . . ?
Si32 C323 H32L 109.5 . . ?
H32J C323 H32L 109.5 . . ?
H32K C323 H32L 109.5 . . ?
N1 C4 Al1 176.23(10) . . ?
C4 N1 C5 178.39(12) . . ?
N1 C5 C51 107.16(10) . . ?
N1 C5 C53 107.27(10) . . ?
C51 C5 C53 111.49(11) . . ?
N1 C5 C52 106.44(9) . . ?
C51 C5 C52 111.96(11) . . ?
C53 C5 C52 112.14(11) . . ?
C5 C51 H51A 109.5 . . ?
C5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C5 C52 H52A 109.5 . . ?
C5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C5 C53 H53A 109.5 . . ?
C5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
Si12 C10 Si11 C111 -172.54(7) . . . . ?
Al1 C10 Si11 C111 -36.27(9) . . . . ?
Si12 C10 Si11 C113 69.64(8) . . . . ?
Al1 C10 Si11 C113 -154.09(6) . . . . ?
Si12 C10 Si11 C112 -51.63(8) . . . . ?
Al1 C10 Si11 C112 84.64(8) . . . . ?
Si11 C10 Si12 C121 87.96(7) . . . . ?
Al1 C10 Si12 C121 -50.44(8) . . . . ?
Si11 C10 Si12 C123 -150.21(6) . . . . ?
Al1 C10 Si12 C123 71.38(7) . . . . ?
Si11 C10 Si12 C122 -31.61(9) . . . . ?
Al1 C10 Si12 C122 -170.01(6) . . . . ?
Si22 C20 Si21 C212 151.50(6) . . . . ?
Al1 C20 Si21 C212 -66.87(8) . . . . ?
Si22 C20 Si21 C213 34.87(8) . . . . ?
Al1 C20 Si21 C213 176.50(7) . . . . ?
Si22 C20 Si21 C211 -87.30(8) . . . . ?
Al1 C20 Si21 C211 54.33(9) . . . . ?
Si21 C20 Si22 C222 48.21(8) . . . . ?
Al1 C20 Si22 C222 -97.45(7) . . . . ?
Si21 C20 Si22 C221 170.07(7) . . . . ?
Al1 C20 Si22 C221 24.41(9) . . . . ?
Si21 C20 Si22 C223 -73.73(8) . . . . ?
Al1 C20 Si22 C223 140.62(6) . . . . ?
P1 C1 C2 C3 10.8(2) . . . . ?
Al1 C1 C2 C3 170.39(10) . . . . ?
C1 C2 C3 C32 76.52(16) . . . . ?
C1 C2 C3 C33 -165.33(13) . . . . ?
C1 C2 C3 C31 -46.57(17) . . . . ?
C2 C1 P1 C30 -58.02(12) . . . . ?
Al1 C1 P1 C30 142.35(6) . . . . ?
C1 P1 C30 Si31 -72.54(8) . . . . ?
C1 P1 C30 Si32 156.76(5) . . . . ?
P1 C30 Si31 C312 165.53(7) . . . . ?
Si32 C30 Si31 C312 -71.16(9) . . . . ?
P1 C30 Si31 C311 47.71(9) . . . . ?
Si32 C30 Si31 C311 171.02(7) . . . . ?
P1 C30 Si31 C313 -73.56(8) . . . . ?
Si32 C30 Si31 C313 49.75(9) . . . . ?
Si31 C30 Si32 C323 167.12(8) . . . . ?
P1 C30 Si32 C323 -64.53(8) . . . . ?
Si31 C30 Si32 C321 48.67(9) . . . . ?
P1 C30 Si32 C321 177.02(7) . . . . ?
Si31 C30 Si32 C322 -73.97(9) . . . . ?
P1 C30 Si32 C322 54.38(8) . . . . ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_sad_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1840902'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H78 Al P S Si6'
_chemical_formula_weight         841.59

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0869(13)
_cell_length_b                   13.6623(16)
_cell_length_c                   18.142(2)
_cell_angle_alpha                88.172(4)
_cell_angle_beta                 75.082(4)
_cell_angle_gamma                71.814(4)
_cell_volume                     2519.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.03

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   0.6952
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.283
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39404
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.003
_diffrn_reflns_theta_max         30.083
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             14643
_reflns_number_gt                12273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+1.0119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14643
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.38754(3) 0.15286(3) 0.23705(2) 0.01033(7) Uani 1 1 d . . . . .
C10 C 0.57776(11) 0.10077(9) 0.18010(7) 0.0127(2) Uani 1 1 d . . . . .
H10 H 0.5845 0.0411 0.1508 0.015 Uiso 1 1 calc R U . . .
Si11 Si 0.64691(3) 0.18230(3) 0.10736(2) 0.01519(7) Uani 1 1 d . . . . .
C111 C 0.82185(13) 0.11024(12) 0.05666(8) 0.0256(3) Uani 1 1 d . . . . .
H11A H 0.8737 0.0928 0.0930 0.031 Uiso 1 1 calc R U . . .
H11B H 0.8563 0.1528 0.0194 0.031 Uiso 1 1 calc R U . . .
H11C H 0.8251 0.0482 0.0317 0.031 Uiso 1 1 calc R U . . .
C112 C 0.56511(13) 0.21677(12) 0.02725(8) 0.0233(3) Uani 1 1 d . . . . .
H11D H 0.5802 0.1554 -0.0027 0.028 Uiso 1 1 calc R U . . .
H11E H 0.6010 0.2639 -0.0045 0.028 Uiso 1 1 calc R U . . .
H11F H 0.4723 0.2487 0.0479 0.028 Uiso 1 1 calc R U . . .
C113 C 0.63790(18) 0.30861(11) 0.14941(9) 0.0310(3) Uani 1 1 d . . . . .
H11G H 0.5514 0.3402 0.1820 0.037 Uiso 1 1 calc R U . . .
H11H H 0.6563 0.3533 0.1091 0.037 Uiso 1 1 calc R U . . .
H11I H 0.7014 0.2972 0.1787 0.037 Uiso 1 1 calc R U . . .
Si12 Si 0.68648(3) 0.04761(3) 0.24598(2) 0.01664(7) Uani 1 1 d . . . . .
C121 C 0.59686(16) 0.00678(12) 0.33816(9) 0.0291(3) Uani 1 1 d . . . . .
H12A H 0.5587 -0.0435 0.3275 0.035 Uiso 1 1 calc R U . . .
H12B H 0.5286 0.0657 0.3657 0.035 Uiso 1 1 calc R U . . .
H12C H 0.6575 -0.0227 0.3684 0.035 Uiso 1 1 calc R U . . .
C122 C 0.76045(14) 0.14111(12) 0.27517(9) 0.0256(3) Uani 1 1 d . . . . .
H12D H 0.8062 0.1117 0.3129 0.031 Uiso 1 1 calc R U . . .
H12E H 0.6920 0.2039 0.2962 0.031 Uiso 1 1 calc R U . . .
H12F H 0.8211 0.1557 0.2314 0.031 Uiso 1 1 calc R U . . .
C123 C 0.82614(14) -0.07073(11) 0.20216(9) 0.0275(3) Uani 1 1 d . . . . .
H12G H 0.8848 -0.0522 0.1593 0.033 Uiso 1 1 calc R U . . .
H12H H 0.7921 -0.1201 0.1854 0.033 Uiso 1 1 calc R U . . .
H12I H 0.8730 -0.1003 0.2394 0.033 Uiso 1 1 calc R U . . .
C20 C 0.28661(13) 0.05504(10) 0.27924(7) 0.0188(2) Uani 1 1 d . . . A 1
H20 H 0.2204 0.0768 0.2516 0.023 Uiso 1 1 calc R U . A 1
Si21 Si 0.17518(3) 0.08407(3) 0.37828(2) 0.01540(7) Uani 1 1 d . . . . .
C211 C 0.25937(14) 0.05209(11) 0.45709(8) 0.0229(3) Uani 1 1 d . . . . .
H21A H 0.3131 0.0956 0.4559 0.027 Uiso 1 1 calc R U . . .
H21B H 0.3136 -0.0188 0.4505 0.027 Uiso 1 1 calc R U . . .
H21C H 0.1946 0.0631 0.5053 0.027 Uiso 1 1 calc R U . . .
C212 C 0.04867(14) 0.01501(12) 0.39333(9) 0.0261(3) Uani 1 1 d . . . . .
H21D H -0.0186 0.0423 0.4395 0.031 Uiso 1 1 calc R U . . .
H21E H 0.0900 -0.0573 0.3973 0.031 Uiso 1 1 calc R U . . .
H21F H 0.0101 0.0248 0.3509 0.031 Uiso 1 1 calc R U . . .
C213 C 0.07356(14) 0.22331(11) 0.39232(8) 0.0246(3) Uani 1 1 d . . . . .
H21G H 0.1295 0.2651 0.3906 0.030 Uiso 1 1 calc R U . . .
H21H H 0.0099 0.2349 0.4410 0.030 Uiso 1 1 calc R U . . .
H21I H 0.0291 0.2415 0.3525 0.030 Uiso 1 1 calc R U . . .
Si22 Si 0.34588(4) -0.08669(3) 0.25049(2) 0.01722(7) Uani 1 1 d . . . . .
C221 C 0.21826(15) -0.11645(12) 0.21186(9) 0.0271(3) Uani 1 1 d . . . . .
H22A H 0.2027 -0.0736 0.1701 0.032 Uiso 1 1 calc R U . . .
H22B H 0.1379 -0.1033 0.2515 0.032 Uiso 1 1 calc R U . . .
H22C H 0.2491 -0.1877 0.1942 0.032 Uiso 1 1 calc R U . . .
C222 C 0.50356(14) -0.13474(10) 0.17324(8) 0.0228(3) Uani 1 1 d . . . . .
H22D H 0.5191 -0.2056 0.1592 0.027 Uiso 1 1 calc R U . . .
H22E H 0.5751 -0.1290 0.1916 0.027 Uiso 1 1 calc R U . . .
H22F H 0.4971 -0.0941 0.1294 0.027 Uiso 1 1 calc R U . . .
C223 C 0.37635(16) -0.17600(11) 0.32925(9) 0.0276(3) Uani 1 1 d . . . . .
H22G H 0.4014 -0.2461 0.3101 0.033 Uiso 1 1 calc R U . . .
H22H H 0.2976 -0.1614 0.3702 0.033 Uiso 1 1 calc R U . . .
H22I H 0.4457 -0.1661 0.3477 0.033 Uiso 1 1 calc R U . . .
C1 C 0.26403(11) 0.26548(9) 0.18894(6) 0.0114(2) Uani 1 1 d . . . . .
C2 C 0.20767(11) 0.26886(9) 0.13049(7) 0.0133(2) Uani 1 1 d . . . . .
H2 H 0.1552 0.3364 0.1214 0.016 Uiso 1 1 calc R U . . .
C3 C 0.21422(12) 0.18331(10) 0.07728(7) 0.0169(2) Uani 1 1 d . . . . .
C31 C 0.32874(13) 0.08474(10) 0.07464(8) 0.0191(3) Uani 1 1 d . . . . .
H31A H 0.4101 0.1001 0.0591 0.023 Uiso 1 1 calc R U . . .
H31B H 0.3281 0.0349 0.0387 0.023 Uiso 1 1 calc R U . . .
H31C H 0.3199 0.0572 0.1244 0.023 Uiso 1 1 calc R U . . .
C32 C 0.08482(14) 0.15855(12) 0.10612(10) 0.0300(3) Uani 1 1 d . . . . .
H32A H 0.0774 0.1355 0.1571 0.036 Uiso 1 1 calc R U . . .
H32B H 0.0838 0.1053 0.0733 0.036 Uiso 1 1 calc R U . . .
H32C H 0.0123 0.2194 0.1060 0.036 Uiso 1 1 calc R U . . .
C33 C 0.22277(16) 0.22326(12) -0.00344(8) 0.0286(3) Uani 1 1 d . . . . .
H33A H 0.1491 0.2839 -0.0020 0.034 Uiso 1 1 calc R U . . .
H33B H 0.2216 0.1709 -0.0371 0.034 Uiso 1 1 calc R U . . .
H33C H 0.3030 0.2399 -0.0217 0.034 Uiso 1 1 calc R U . . .
P1 P 0.21318(3) 0.38537(2) 0.23972(2) 0.01247(6) Uani 1 1 d . . . . .
C30 C 0.11485(12) 0.50282(9) 0.20857(7) 0.0128(2) Uani 1 1 d . . . . .
H30 H 0.0955 0.5498 0.2514 0.015 Uiso 1 1 calc R U . . .
Si31 Si -0.05935(3) 0.50809(3) 0.20500(2) 0.01436(7) Uani 1 1 d . . . . .
C311 C -0.11382(13) 0.41006(11) 0.26653(8) 0.0214(3) Uani 1 1 d . . . . .
H31D H -0.1137 0.4230 0.3182 0.026 Uiso 1 1 calc R U . . .
H31E H -0.0548 0.3424 0.2484 0.026 Uiso 1 1 calc R U . . .
H31F H -0.2011 0.4142 0.2647 0.026 Uiso 1 1 calc R U . . .
C312 C -0.17294(14) 0.63927(11) 0.24145(8) 0.0243(3) Uani 1 1 d . . . . .
H31G H -0.2619 0.6414 0.2459 0.029 Uiso 1 1 calc R U . . .
H31H H -0.1514 0.6894 0.2066 0.029 Uiso 1 1 calc R U . . .
H31I H -0.1640 0.6546 0.2907 0.029 Uiso 1 1 calc R U . . .
C313 C -0.07503(14) 0.48992(11) 0.10657(8) 0.0228(3) Uani 1 1 d . . . . .
H31J H -0.1663 0.5065 0.1078 0.027 Uiso 1 1 calc R U . . .
H31K H -0.0298 0.4194 0.0883 0.027 Uiso 1 1 calc R U . . .
H31L H -0.0370 0.5345 0.0731 0.027 Uiso 1 1 calc R U . . .
Si32 Si 0.21603(3) 0.56293(3) 0.12953(2) 0.01567(7) Uani 1 1 d . . . . .
C321 C 0.35413(14) 0.57982(11) 0.16301(9) 0.0246(3) Uani 1 1 d . . . . .
H32D H 0.4023 0.6144 0.1255 0.030 Uiso 1 1 calc R U . . .
H32E H 0.4116 0.5135 0.1704 0.030 Uiso 1 1 calc R U . . .
H32F H 0.3196 0.6203 0.2104 0.030 Uiso 1 1 calc R U . . .
C322 C 0.28616(16) 0.48203(12) 0.03874(8) 0.0276(3) Uani 1 1 d . . . . .
H32G H 0.2163 0.4706 0.0217 0.033 Uiso 1 1 calc R U . . .
H32H H 0.3453 0.4170 0.0471 0.033 Uiso 1 1 calc R U . . .
H32I H 0.3330 0.5168 0.0006 0.033 Uiso 1 1 calc R U . . .
C323 C 0.10691(15) 0.69139(11) 0.11303(10) 0.0282(3) Uani 1 1 d . . . . .
H32J H 0.1578 0.7267 0.0780 0.034 Uiso 1 1 calc R U . . .
H32K H 0.0668 0.7313 0.1606 0.034 Uiso 1 1 calc R U . . .
H32L H 0.0398 0.6825 0.0920 0.034 Uiso 1 1 calc R U . . .
C4 C 0.28691(11) 0.38572(9) 0.31038(6) 0.0112(2) Uani 1 1 d . . . . .
S1 S 0.38769(3) 0.26835(2) 0.33152(2) 0.01324(6) Uani 1 1 d . . . . .
C5 C 0.26843(12) 0.47880(9) 0.35751(6) 0.0120(2) Uani 1 1 d . . . . .
C51 C 0.13565(12) 0.55798(9) 0.37794(6) 0.0124(2) Uani 1 1 d . . . . .
C52 C 0.02506(12) 0.52805(9) 0.41042(7) 0.0146(2) Uani 1 1 d . . . . .
H52 H 0.0347 0.4564 0.4178 0.017 Uiso 1 1 calc R U . . .
C53 C -0.09951(13) 0.60121(10) 0.43232(7) 0.0193(3) Uani 1 1 d . . . . .
H53 H -0.1748 0.5800 0.4558 0.023 Uiso 1 1 calc R U . . .
C54 C -0.11456(13) 0.70441(11) 0.42025(8) 0.0219(3) Uani 1 1 d . . . . .
H54 H -0.2002 0.7548 0.4354 0.026 Uiso 1 1 calc R U . . .
C55 C -0.00573(14) 0.73486(10) 0.38632(8) 0.0208(3) Uani 1 1 d . . . . .
H55 H -0.0165 0.8062 0.3769 0.025 Uiso 1 1 calc R U . . .
C56 C 0.11918(12) 0.66223(9) 0.36579(7) 0.0162(2) Uani 1 1 d . . . . .
H56 H 0.1943 0.6840 0.3432 0.019 Uiso 1 1 calc R U . . .
C6 C 0.37282(12) 0.48611(9) 0.37978(7) 0.0138(2) Uani 1 1 d . . . . .
H6 H 0.4534 0.4313 0.3601 0.017 Uiso 1 1 calc R U . . .
C61 C 0.38201(12) 0.56500(9) 0.42940(7) 0.0136(2) Uani 1 1 d . . . . .
C62 C 0.27944(13) 0.61942(10) 0.49095(7) 0.0177(2) Uani 1 1 d . . . . .
H62 H 0.1960 0.6074 0.5016 0.021 Uiso 1 1 calc R U . . .
C63 C 0.29722(14) 0.69052(11) 0.53662(8) 0.0212(3) Uani 1 1 d . . . . .
H63 H 0.2263 0.7268 0.5788 0.025 Uiso 1 1 calc R U . . .
C64 C 0.41678(14) 0.70960(10) 0.52178(8) 0.0218(3) Uani 1 1 d . . . . .
H64 H 0.4282 0.7599 0.5528 0.026 Uiso 1 1 calc R U . . .
C65 C 0.51935(13) 0.65544(10) 0.46185(8) 0.0214(3) Uani 1 1 d . . . . .
H65 H 0.6024 0.6681 0.4514 0.026 Uiso 1 1 calc R U . . .
C66 C 0.50316(12) 0.58298(10) 0.41678(8) 0.0179(2) Uani 1 1 d . . . . .
H66 H 0.5760 0.5445 0.3763 0.021 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C10 2.0025(12) . ?
Al1 C20 2.0128(13) . ?
Al1 C1 2.0539(12) . ?
Al1 S1 2.3671(5) . ?
C10 Si11 1.8677(12) . ?
C10 Si12 1.8838(12) . ?
C10 H10 0.9600 . ?
Si11 C113 1.8727(16) . ?
Si11 C111 1.8773(14) . ?
Si11 C112 1.8776(14) . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C113 H11G 0.9600 . ?
C113 H11H 0.9600 . ?
C113 H11I 0.9600 . ?
Si12 C122 1.8722(15) . ?
Si12 C121 1.8777(15) . ?
Si12 C123 1.8786(14) . ?
C121 H12A 0.9600 . ?
C121 H12B 0.9600 . ?
C121 H12C 0.9600 . ?
C122 H12D 0.9600 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C20 Si21 1.8731(13) . ?
C20 Si22 1.8833(13) . ?
C20 H20 0.9600 . ?
Si21 C213 1.8705(14) . ?
Si21 C211 1.8705(14) . ?
Si21 C212 1.8827(15) . ?
C211 H21A 0.9600 . ?
C211 H21B 0.9600 . ?
C211 H21C 0.9600 . ?
C212 H21D 0.9600 . ?
C212 H21E 0.9600 . ?
C212 H21F 0.9600 . ?
C213 H21G 0.9600 . ?
C213 H21H 0.9600 . ?
C213 H21I 0.9600 . ?
Si22 C223 1.8774(15) . ?
Si22 C222 1.8795(14) . ?
Si22 C221 1.8832(15) . ?
C221 H22A 0.9600 . ?
C221 H22B 0.9600 . ?
C221 H22C 0.9600 . ?
C222 H22D 0.9600 . ?
C222 H22E 0.9600 . ?
C222 H22F 0.9600 . ?
C223 H22G 0.9600 . ?
C223 H22H 0.9600 . ?
C223 H22I 0.9600 . ?
C1 C2 1.3555(17) . ?
C1 P1 1.7612(12) . ?
C2 C3 1.5120(17) . ?
C2 H2 0.9600 . ?
C3 C31 1.5276(17) . ?
C3 C32 1.5335(19) . ?
C3 C33 1.5367(19) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
P1 C4 1.6893(12) . ?
P1 C30 1.8028(12) . ?
C30 Si32 1.9133(13) . ?
C30 Si31 1.9279(13) . ?
C30 H30 0.9600 . ?
Si31 C311 1.8619(14) . ?
Si31 C312 1.8637(14) . ?
Si31 C313 1.8697(14) . ?
C311 H31D 0.9600 . ?
C311 H31E 0.9600 . ?
C311 H31F 0.9600 . ?
C312 H31G 0.9600 . ?
C312 H31H 0.9600 . ?
C312 H31I 0.9600 . ?
C313 H31J 0.9600 . ?
C313 H31K 0.9600 . ?
C313 H31L 0.9600 . ?
Si32 C322 1.8600(15) . ?
Si32 C323 1.8604(14) . ?
Si32 C321 1.8640(15) . ?
C321 H32D 0.9600 . ?
C321 H32E 0.9600 . ?
C321 H32F 0.9600 . ?
C322 H32G 0.9600 . ?
C322 H32H 0.9600 . ?
C322 H32I 0.9600 . ?
C323 H32J 0.9600 . ?
C323 H32K 0.9600 . ?
C323 H32L 0.9600 . ?
C4 C5 1.4855(16) . ?
C4 S1 1.7407(12) . ?
C5 C6 1.3522(17) . ?
C5 C51 1.4918(16) . ?
C51 C52 1.3941(17) . ?
C51 C56 1.3960(17) . ?
C52 C53 1.3948(17) . ?
C52 H52 0.9600 . ?
C53 C54 1.3843(19) . ?
C53 H53 0.9600 . ?
C54 C55 1.386(2) . ?
C54 H54 0.9600 . ?
C55 C56 1.3933(17) . ?
C55 H55 0.9600 . ?
C56 H56 0.9600 . ?
C6 C61 1.4697(16) . ?
C6 H6 0.9600 . ?
C61 C66 1.4002(17) . ?
C61 C62 1.4016(17) . ?
C62 C63 1.3872(18) . ?
C62 H62 0.9600 . ?
C63 C64 1.387(2) . ?
C63 H63 0.9600 . ?
C64 C65 1.383(2) . ?
C64 H64 0.9600 . ?
C65 C66 1.3853(18) . ?
C65 H65 0.9600 . ?
C66 H66 0.9600 . ?

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
C10 Al1 C20 121.25(5) . . ?
C10 Al1 C1 117.59(5) . . ?
C20 Al1 C1 105.46(5) . . ?
C10 Al1 S1 102.33(4) . . ?
C20 Al1 S1 113.22(4) . . ?
C1 Al1 S1 93.64(4) . . ?
Si11 C10 Si12 111.99(6) . . ?
Si11 C10 Al1 119.18(6) . . ?
Si12 C10 Al1 111.84(6) . . ?
Si11 C10 H10 104.0 . . ?
Si12 C10 H10 104.0 . . ?
Al1 C10 H10 104.0 . . ?
C10 Si11 C113 112.81(6) . . ?
C10 Si11 C111 110.21(6) . . ?
C113 Si11 C111 109.77(7) . . ?
C10 Si11 C112 115.23(6) . . ?
C113 Si11 C112 105.13(7) . . ?
C111 Si11 C112 103.14(7) . . ?
Si11 C111 H11A 109.5 . . ?
Si11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
Si11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si11 C112 H11D 109.5 . . ?
Si11 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
Si11 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
Si11 C113 H11G 109.5 . . ?
Si11 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
Si11 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C122 Si12 C121 104.91(7) . . ?
C122 Si12 C123 107.02(7) . . ?
C121 Si12 C123 105.39(7) . . ?
C122 Si12 C10 114.12(6) . . ?
C121 Si12 C10 112.87(6) . . ?
C123 Si12 C10 111.86(6) . . ?
Si12 C121 H12A 109.5 . . ?
Si12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
Si12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Si12 C122 H12D 109.5 . . ?
Si12 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
Si12 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si12 C123 H12G 109.5 . . ?
Si12 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
Si12 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si21 C20 Si22 112.26(7) . . ?
Si21 C20 Al1 118.11(7) . . ?
Si22 C20 Al1 123.83(7) . . ?
Si21 C20 H20 98.0 . . ?
Si22 C20 H20 98.0 . . ?
Al1 C20 H20 98.0 . . ?
C213 Si21 C211 108.00(7) . . ?
C213 Si21 C20 110.74(6) . . ?
C211 Si21 C20 115.29(6) . . ?
C213 Si21 C212 103.27(7) . . ?
C211 Si21 C212 107.99(7) . . ?
C20 Si21 C212 110.82(7) . . ?
Si21 C211 H21A 109.5 . . ?
Si21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
Si21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
Si21 C212 H21D 109.5 . . ?
Si21 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
Si21 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
Si21 C213 H21G 109.5 . . ?
Si21 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
Si21 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C223 Si22 C222 103.11(7) . . ?
C223 Si22 C221 107.45(7) . . ?
C222 Si22 C221 105.20(7) . . ?
C223 Si22 C20 115.35(7) . . ?
C222 Si22 C20 116.61(6) . . ?
C221 Si22 C20 108.35(7) . . ?
Si22 C221 H22A 109.5 . . ?
Si22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
Si22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
Si22 C222 H22D 109.5 . . ?
Si22 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
Si22 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
Si22 C223 H22G 109.5 . . ?
Si22 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
Si22 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C2 C1 P1 112.80(9) . . ?
C2 C1 Al1 135.72(9) . . ?
P1 C1 Al1 111.39(6) . . ?
C1 C2 C3 130.35(11) . . ?
C1 C2 H2 114.8 . . ?
C3 C2 H2 114.8 . . ?
C2 C3 C31 114.16(10) . . ?
C2 C3 C32 106.51(10) . . ?
C31 C3 C32 108.81(12) . . ?
C2 C3 C33 108.76(11) . . ?
C31 C3 C33 109.57(11) . . ?
C32 C3 C33 108.89(12) . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 H32A 109.5 . . ?
C3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 P1 C1 114.21(6) . . ?
C4 P1 C30 121.99(6) . . ?
C1 P1 C30 122.88(6) . . ?
P1 C30 Si32 112.84(6) . . ?
P1 C30 Si31 116.67(6) . . ?
Si32 C30 Si31 119.12(6) . . ?
P1 C30 H30 101.4 . . ?
Si32 C30 H30 101.4 . . ?
Si31 C30 H30 101.4 . . ?
C311 Si31 C312 109.22(7) . . ?
C311 Si31 C313 109.14(7) . . ?
C312 Si31 C313 106.07(6) . . ?
C311 Si31 C30 110.41(6) . . ?
C312 Si31 C30 107.83(6) . . ?
C313 Si31 C30 114.00(6) . . ?
Si31 C311 H31D 109.5 . . ?
Si31 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
Si31 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
Si31 C312 H31G 109.5 . . ?
Si31 C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
Si31 C312 H31I 109.5 . . ?
H31G C312 H31I 109.5 . . ?
H31H C312 H31I 109.5 . . ?
Si31 C313 H31J 109.5 . . ?
Si31 C313 H31K 109.5 . . ?
H31J C313 H31K 109.5 . . ?
Si31 C313 H31L 109.5 . . ?
H31J C313 H31L 109.5 . . ?
H31K C313 H31L 109.5 . . ?
C322 Si32 C323 109.81(7) . . ?
C322 Si32 C321 108.47(7) . . ?
C323 Si32 C321 109.42(7) . . ?
C322 Si32 C30 112.87(6) . . ?
C323 Si32 C30 107.83(6) . . ?
C321 Si32 C30 108.39(6) . . ?
Si32 C321 H32D 109.5 . . ?
Si32 C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
Si32 C321 H32F 109.5 . . ?
H32D C321 H32F 109.5 . . ?
H32E C321 H32F 109.5 . . ?
Si32 C322 H32G 109.5 . . ?
Si32 C322 H32H 109.5 . . ?
H32G C322 H32H 109.5 . . ?
Si32 C322 H32I 109.5 . . ?
H32G C322 H32I 109.5 . . ?
H32H C322 H32I 109.5 . . ?
Si32 C323 H32J 109.5 . . ?
Si32 C323 H32K 109.5 . . ?
H32J C323 H32K 109.5 . . ?
Si32 C323 H32L 109.5 . . ?
H32J C323 H32L 109.5 . . ?
H32K C323 H32L 109.5 . . ?
C5 C4 P1 124.55(8) . . ?
C5 C4 S1 117.56(8) . . ?
P1 C4 S1 117.85(7) . . ?
C4 S1 Al1 102.57(4) . . ?
C6 C5 C4 117.94(10) . . ?
C6 C5 C51 124.02(11) . . ?
C4 C5 C51 118.04(10) . . ?
C52 C51 C56 118.84(11) . . ?
C52 C51 C5 119.69(11) . . ?
C56 C51 C5 121.47(11) . . ?
C51 C52 C53 120.65(12) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 119.97(12) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.91(12) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.25(12) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 120.35(12) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C5 C6 C61 130.00(11) . . ?
C5 C6 H6 115.0 . . ?
C61 C6 H6 115.0 . . ?
C66 C61 C62 117.94(11) . . ?
C66 C61 C6 117.79(11) . . ?
C62 C61 C6 124.18(11) . . ?
C63 C62 C61 120.70(12) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 120.51(13) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 119.37(12) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.49(13) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.93(12) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?

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
Si12 C10 Si11 C113 -71.11(9) . . . . ?
Al1 C10 Si11 C113 62.12(9) . . . . ?
Si12 C10 Si11 C111 51.97(8) . . . . ?
Al1 C10 Si11 C111 -174.79(7) . . . . ?
Si12 C10 Si11 C112 168.14(6) . . . . ?
Al1 C10 Si11 C112 -58.62(9) . . . . ?
Si11 C10 Si12 C122 39.92(9) . . . . ?
Al1 C10 Si12 C122 -96.82(8) . . . . ?
Si11 C10 Si12 C121 159.58(7) . . . . ?
Al1 C10 Si12 C121 22.83(9) . . . . ?
Si11 C10 Si12 C123 -81.76(8) . . . . ?
Al1 C10 Si12 C123 141.50(7) . . . . ?
Si22 C20 Si21 C213 -160.07(7) . . . . ?
Al1 C20 Si21 C213 45.69(10) . . . . ?
Si22 C20 Si21 C211 76.95(9) . . . . ?
Al1 C20 Si21 C211 -77.30(9) . . . . ?
Si22 C20 Si21 C212 -46.08(9) . . . . ?
Al1 C20 Si21 C212 159.68(7) . . . . ?
Si21 C20 Si22 C223 -35.36(10) . . . . ?
Al1 C20 Si22 C223 117.17(9) . . . . ?
Si21 C20 Si22 C222 -156.55(7) . . . . ?
Al1 C20 Si22 C222 -4.03(11) . . . . ?
Si21 C20 Si22 C221 85.08(9) . . . . ?
Al1 C20 Si22 C221 -122.39(9) . . . . ?
P1 C1 C2 C3 -174.20(11) . . . . ?
Al1 C1 C2 C3 1.8(2) . . . . ?
C1 C2 C3 C31 -18.38(19) . . . . ?
C1 C2 C3 C32 101.72(15) . . . . ?
C1 C2 C3 C33 -141.07(14) . . . . ?
C2 C1 P1 C4 -177.19(9) . . . . ?
Al1 C1 P1 C4 5.81(8) . . . . ?
C2 C1 P1 C30 -8.03(12) . . . . ?
Al1 C1 P1 C30 174.97(5) . . . . ?
C4 P1 C30 Si32 88.63(8) . . . . ?
C1 P1 C30 Si32 -79.71(8) . . . . ?
C4 P1 C30 Si31 -127.99(7) . . . . ?
C1 P1 C30 Si31 63.67(9) . . . . ?
C1 P1 C4 C5 175.24(9) . . . . ?
C30 P1 C4 C5 5.97(13) . . . . ?
C1 P1 C4 S1 -6.81(9) . . . . ?
C30 P1 C4 S1 -176.08(6) . . . . ?
C5 C4 S1 Al1 -177.64(8) . . . . ?
P1 C4 S1 Al1 4.26(8) . . . . ?
P1 C4 C5 C6 -144.67(10) . . . . ?
S1 C4 C5 C6 37.37(14) . . . . ?
P1 C4 C5 C51 35.87(15) . . . . ?
S1 C4 C5 C51 -142.10(9) . . . . ?
C6 C5 C51 C52 -128.27(13) . . . . ?
C4 C5 C51 C52 51.16(15) . . . . ?
C6 C5 C51 C56 51.25(17) . . . . ?
C4 C5 C51 C56 -129.32(12) . . . . ?
C56 C51 C52 C53 -1.71(18) . . . . ?
C5 C51 C52 C53 177.83(11) . . . . ?
C51 C52 C53 C54 1.49(19) . . . . ?
C52 C53 C54 C55 0.1(2) . . . . ?
C53 C54 C55 C56 -1.4(2) . . . . ?
C54 C55 C56 C51 1.1(2) . . . . ?
C52 C51 C56 C55 0.40(18) . . . . ?
C5 C51 C56 C55 -179.13(11) . . . . ?
C4 C5 C6 C61 -176.21(11) . . . . ?
C51 C5 C6 C61 3.2(2) . . . . ?
C5 C6 C61 C66 -151.13(13) . . . . ?
C5 C6 C61 C62 32.4(2) . . . . ?
C66 C61 C62 C63 1.47(19) . . . . ?
C6 C61 C62 C63 177.96(12) . . . . ?
C61 C62 C63 C64 0.5(2) . . . . ?
C62 C63 C64 C65 -1.3(2) . . . . ?
C63 C64 C65 C66 0.2(2) . . . . ?
C64 C65 C66 C61 1.8(2) . . . . ?
C62 C61 C66 C65 -2.61(19) . . . . ?
C6 C61 C66 C65 -179.34(12) . . . . ?

_refine_diff_density_max         0.968
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1840897'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          374
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H68 Al P Si6'
_chemical_formula_weight         619.30

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.8098(7)
_cell_length_b                   12.1515(4)
_cell_length_c                   19.0947(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.1097(11)
_cell_angle_gamma                90
_cell_volume                     4055.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      29.80

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.281
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43869
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.998
_diffrn_reflns_theta_max         30.114
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11906
_reflns_number_gt                8999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+0.7414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11906
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.28856(2) 0.63401(3) 0.35265(2) 0.01658(8) Uani 1 1 d . . . . .
C10 C 0.29501(7) 0.79463(10) 0.36320(7) 0.0203(3) Uani 1 1 d . . . . .
H10 H 0.2540 0.8116 0.3907 0.024 Uiso 1 1 calc R U . . .
Si11 Si 0.26738(2) 0.88051(3) 0.28097(2) 0.02801(9) Uani 1 1 d . . . . .
C111 C 0.16136(9) 0.86913(15) 0.24786(10) 0.0447(4) Uani 1 1 d . . . . .
H11D H 0.1468 0.7913 0.2432 0.054 Uiso 1 1 calc R U . . .
H11E H 0.1475 0.9052 0.2012 0.054 Uiso 1 1 calc R U . . .
H11F H 0.1344 0.9050 0.2818 0.054 Uiso 1 1 calc R U . . .
C112 C 0.31765(10) 0.83891(14) 0.20738(9) 0.0394(4) Uani 1 1 d . . . . .
H11A H 0.3724 0.8301 0.2266 0.047 Uiso 1 1 calc R U . . .
H11B H 0.3103 0.8958 0.1703 0.047 Uiso 1 1 calc R U . . .
H11C H 0.2965 0.7691 0.1867 0.047 Uiso 1 1 calc R U . . .
C113 C 0.28617(12) 1.03121(13) 0.29586(11) 0.0489(5) Uani 1 1 d . . . . .
H11G H 0.2620 1.0568 0.3349 0.059 Uiso 1 1 calc R U . . .
H11H H 0.2649 1.0717 0.2522 0.059 Uiso 1 1 calc R U . . .
H11I H 0.3415 1.0440 0.3084 0.059 Uiso 1 1 calc R U . . .
Si12 Si 0.38497(2) 0.83352(3) 0.42716(2) 0.02387(9) Uani 1 1 d . . . . .
C121 C 0.39774(10) 0.73974(14) 0.50651(8) 0.0387(4) Uani 1 1 d . . . . .
H12D H 0.4463 0.7566 0.5386 0.046 Uiso 1 1 calc R U . . .
H12E H 0.3982 0.6631 0.4906 0.046 Uiso 1 1 calc R U . . .
H12F H 0.3554 0.7505 0.5319 0.046 Uiso 1 1 calc R U . . .
C122 C 0.38268(10) 0.97553(13) 0.46442(10) 0.0419(4) Uani 1 1 d . . . . .
H12G H 0.4220 0.9822 0.5078 0.050 Uiso 1 1 calc R U . . .
H12H H 0.3322 0.9895 0.4759 0.050 Uiso 1 1 calc R U . . .
H12I H 0.3926 1.0293 0.4290 0.050 Uiso 1 1 calc R U . . .
C123 C 0.46971(8) 0.82533(13) 0.38299(9) 0.0338(3) Uani 1 1 d . . . . .
H12A H 0.4655 0.8820 0.3459 0.041 Uiso 1 1 calc R U . . .
H12B H 0.4715 0.7525 0.3613 0.041 Uiso 1 1 calc R U . . .
H12C H 0.5166 0.8372 0.4186 0.041 Uiso 1 1 calc R U . . .
C20 C 0.33700(7) 0.55633(10) 0.28362(7) 0.0194(2) Uani 1 1 d . . . . .
H20 H 0.3499 0.6193 0.2544 0.023 Uiso 1 1 calc R U . . .
Si21 Si 0.43334(2) 0.48940(3) 0.31026(2) 0.02295(9) Uani 1 1 d . . . . .
C211 C 0.47847(9) 0.51174(13) 0.40576(9) 0.0352(3) Uani 1 1 d . . . . .
H21A H 0.4454 0.4813 0.4364 0.042 Uiso 1 1 calc R U . . .
H21B H 0.4854 0.5908 0.4150 0.042 Uiso 1 1 calc R U . . .
H21C H 0.5283 0.4749 0.4161 0.042 Uiso 1 1 calc R U . . .
C212 C 0.43306(9) 0.33650(12) 0.29838(9) 0.0363(4) Uani 1 1 d . . . . .
H21D H 0.4855 0.3085 0.3115 0.044 Uiso 1 1 calc R U . . .
H21E H 0.4123 0.3183 0.2484 0.044 Uiso 1 1 calc R U . . .
H21F H 0.4013 0.3026 0.3290 0.044 Uiso 1 1 calc R U . . .
C213 C 0.49827(9) 0.55173(14) 0.25486(10) 0.0392(4) Uani 1 1 d . . . . .
H21G H 0.5031 0.6309 0.2644 0.047 Uiso 1 1 calc R U . . .
H21H H 0.4769 0.5397 0.2042 0.047 Uiso 1 1 calc R U . . .
H21I H 0.5488 0.5172 0.2670 0.047 Uiso 1 1 calc R U . . .
Si22 Si 0.26522(2) 0.48147(3) 0.21586(2) 0.02682(9) Uani 1 1 d . . . . .
C221 C 0.17863(9) 0.57115(14) 0.19068(9) 0.0399(4) Uani 1 1 d . . . . .
H22A H 0.1925 0.6385 0.1680 0.048 Uiso 1 1 calc R U . . .
H22B H 0.1589 0.5903 0.2336 0.048 Uiso 1 1 calc R U . . .
H22C H 0.1391 0.5315 0.1573 0.048 Uiso 1 1 calc R U . . .
C222 C 0.23166(10) 0.34749(13) 0.24677(10) 0.0395(4) Uani 1 1 d . . . . .
H22D H 0.1942 0.3144 0.2082 0.047 Uiso 1 1 calc R U . . .
H22E H 0.2078 0.3601 0.2882 0.047 Uiso 1 1 calc R U . . .
H22F H 0.2754 0.2977 0.2601 0.047 Uiso 1 1 calc R U . . .
C223 C 0.30373(11) 0.45756(17) 0.13267(9) 0.0495(5) Uani 1 1 d . . . . .
H22G H 0.3493 0.4109 0.1436 0.059 Uiso 1 1 calc R U . . .
H22H H 0.3173 0.5283 0.1138 0.059 Uiso 1 1 calc R U . . .
H22I H 0.2647 0.4210 0.0970 0.059 Uiso 1 1 calc R U . . .
C1 C 0.23780(7) 0.54825(10) 0.41717(7) 0.0190(2) Uani 1 1 d . . . . .
C2 C 0.27223(7) 0.44965(11) 0.43059(7) 0.0213(3) Uani 1 1 d . . . . .
H2 H 0.3057 0.4320 0.3991 0.026 Uiso 1 1 calc R U . . .
C3 C 0.26831(8) 0.36023(11) 0.48639(8) 0.0266(3) Uani 1 1 d . . . . .
C31 C 0.27999(10) 0.40833(14) 0.56174(8) 0.0392(4) Uani 1 1 d . . . . .
H31A H 0.2368 0.4564 0.5657 0.047 Uiso 1 1 calc R U . . .
H31B H 0.3276 0.4510 0.5713 0.047 Uiso 1 1 calc R U . . .
H31C H 0.2831 0.3484 0.5965 0.047 Uiso 1 1 calc R U . . .
C32 C 0.19174(10) 0.30004(13) 0.46933(10) 0.0402(4) Uani 1 1 d . . . . .
H32A H 0.1915 0.2400 0.5036 0.048 Uiso 1 1 calc R U . . .
H32B H 0.1843 0.2698 0.4209 0.048 Uiso 1 1 calc R U . . .
H32C H 0.1503 0.3516 0.4726 0.048 Uiso 1 1 calc R U . . .
C33 C 0.33280(10) 0.27755(13) 0.48305(10) 0.0414(4) Uani 1 1 d . . . . .
H33A H 0.3314 0.2185 0.5178 0.050 Uiso 1 1 calc R U . . .
H33B H 0.3823 0.3153 0.4943 0.050 Uiso 1 1 calc R U . . .
H33C H 0.3259 0.2461 0.4350 0.050 Uiso 1 1 calc R U . . .
P1 P 0.17192(2) 0.60774(3) 0.46930(2) 0.03043(9) Uani 1 1 d . . . . .
H1 H 0.1307(15) 0.533(2) 0.4827(14) 0.028(9) Uiso 0.58(3) 1 d . . P A 1
H1A H 0.2150(19) 0.674(3) 0.5107(18) 0.022(12) Uiso 0.42(3) 1 d . . P A 2
C30 C 0.10218(7) 0.68968(11) 0.40451(7) 0.0207(3) Uani 1 1 d . . . . .
H30 H 0.1312 0.7204 0.3691 0.025 Uiso 1 1 calc R U . . .
Si31 Si 0.07248(2) 0.81129(3) 0.45485(2) 0.02649(9) Uani 1 1 d . . . . .
C311 C -0.00860(10) 0.88961(14) 0.40066(10) 0.0460(4) Uani 1 1 d . . . . .
H31J H -0.0189 0.9554 0.4269 0.055 Uiso 1 1 calc R U . . .
H31K H -0.0543 0.8430 0.3913 0.055 Uiso 1 1 calc R U . . .
H31L H 0.0049 0.9115 0.3553 0.055 Uiso 1 1 calc R U . . .
C312 C 0.04416(10) 0.76581(14) 0.53942(9) 0.0391(4) Uani 1 1 d . . . . .
H31G H 0.0862 0.7243 0.5682 0.047 Uiso 1 1 calc R U . . .
H31H H -0.0013 0.7189 0.5282 0.047 Uiso 1 1 calc R U . . .
H31I H 0.0327 0.8304 0.5662 0.047 Uiso 1 1 calc R U . . .
C313 C 0.15350(10) 0.91107(13) 0.47733(9) 0.0388(4) Uani 1 1 d . . . . .
H31D H 0.1387 0.9712 0.5061 0.047 Uiso 1 1 calc R U . . .
H31E H 0.1658 0.9410 0.4332 0.047 Uiso 1 1 calc R U . . .
H31F H 0.1984 0.8733 0.5045 0.047 Uiso 1 1 calc R U . . .
Si32 Si 0.02095(2) 0.60563(3) 0.35171(2) 0.02404(9) Uani 1 1 d . . . . .
C321 C 0.05275(9) 0.46588(13) 0.32960(9) 0.0350(3) Uani 1 1 d . . . . .
H32G H 0.0110 0.4289 0.2972 0.042 Uiso 1 1 calc R U . . .
H32H H 0.0669 0.4227 0.3735 0.042 Uiso 1 1 calc R U . . .
H32I H 0.0971 0.4726 0.3064 0.042 Uiso 1 1 calc R U . . .
C322 C -0.01949(9) 0.67541(14) 0.26559(8) 0.0380(4) Uani 1 1 d . . . . .
H32J H 0.0199 0.6801 0.2362 0.046 Uiso 1 1 calc R U . . .
H32K H -0.0364 0.7497 0.2752 0.046 Uiso 1 1 calc R U . . .
H32L H -0.0632 0.6331 0.2401 0.046 Uiso 1 1 calc R U . . .
C323 C -0.05697(9) 0.58679(15) 0.40336(9) 0.0427(4) Uani 1 1 d . . . . .
H32D H -0.0784 0.6587 0.4120 0.051 Uiso 1 1 calc R U . . .
H32E H -0.0362 0.5514 0.4491 0.051 Uiso 1 1 calc R U . . .
H32F H -0.0973 0.5403 0.3761 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C20 1.9521(13) . ?
Al1 C1 1.9623(13) . ?
Al1 C10 1.9631(13) . ?
C10 Si11 1.8705(13) . ?
C10 Si12 1.8782(13) . ?
C10 H10 1.0000 . ?
Si11 C113 1.8733(17) . ?
Si11 C112 1.8752(17) . ?
Si11 C111 1.8773(17) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
Si12 C123 1.8678(15) . ?
Si12 C122 1.8700(16) . ?
Si12 C121 1.8744(16) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C20 Si22 1.8705(13) . ?
C20 Si21 1.8782(13) . ?
C20 H20 1.0000 . ?
Si21 C211 1.8655(16) . ?
Si21 C213 1.8712(15) . ?
Si21 C212 1.8716(15) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
Si22 C222 1.8687(17) . ?
Si22 C223 1.8702(17) . ?
Si22 C221 1.8740(16) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
C1 C2 1.3478(18) . ?
C1 P1 1.8277(13) . ?
C2 C3 1.5329(18) . ?
C2 H2 0.9500 . ?
C3 C32 1.526(2) . ?
C3 C31 1.530(2) . ?
C3 C33 1.537(2) . ?
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 . ?
P1 C30 1.8636(13) . ?
P1 H1 1.22(3) . ?
P1 H1A 1.28(3) . ?
C30 Si31 1.8930(13) . ?
C30 Si32 1.8948(13) . ?
C30 H30 1.0000 . ?
Si31 C312 1.8660(17) . ?
Si31 C311 1.8671(17) . ?
Si31 C313 1.8702(16) . ?
C311 H31J 0.9800 . ?
C311 H31K 0.9800 . ?
C311 H31L 0.9800 . ?
C312 H31G 0.9800 . ?
C312 H31H 0.9800 . ?
C312 H31I 0.9800 . ?
C313 H31D 0.9800 . ?
C313 H31E 0.9800 . ?
C313 H31F 0.9800 . ?
Si32 C321 1.8642(15) . ?
Si32 C323 1.8651(15) . ?
Si32 C322 1.8671(16) . ?
C321 H32G 0.9800 . ?
C321 H32H 0.9800 . ?
C321 H32I 0.9800 . ?
C322 H32J 0.9800 . ?
C322 H32K 0.9800 . ?
C322 H32L 0.9800 . ?
C323 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 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
C20 Al1 C1 118.95(6) . . ?
C20 Al1 C10 121.69(6) . . ?
C1 Al1 C10 119.24(6) . . ?
Si11 C10 Si12 117.31(7) . . ?
Si11 C10 Al1 117.89(7) . . ?
Si12 C10 Al1 110.04(6) . . ?
Si11 C10 H10 103.0 . . ?
Si12 C10 H10 103.0 . . ?
Al1 C10 H10 103.0 . . ?
C10 Si11 C113 114.06(8) . . ?
C10 Si11 C112 113.09(7) . . ?
C113 Si11 C112 106.27(8) . . ?
C10 Si11 C111 109.05(7) . . ?
C113 Si11 C111 105.17(9) . . ?
C112 Si11 C111 108.79(9) . . ?
Si11 C111 H11D 109.5 . . ?
Si11 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
Si11 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
Si11 C112 H11A 109.5 . . ?
Si11 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
Si11 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
Si11 C113 H11G 109.5 . . ?
Si11 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
Si11 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C123 Si12 C122 107.44(8) . . ?
C123 Si12 C121 110.48(8) . . ?
C122 Si12 C121 105.17(8) . . ?
C123 Si12 C10 110.81(7) . . ?
C122 Si12 C10 113.65(7) . . ?
C121 Si12 C10 109.15(7) . . ?
Si12 C121 H12D 109.5 . . ?
Si12 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
Si12 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
Si12 C122 H12G 109.5 . . ?
Si12 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
Si12 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
Si12 C123 H12A 109.5 . . ?
Si12 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
Si12 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
Si22 C20 Si21 116.34(7) . . ?
Si22 C20 Al1 111.73(6) . . ?
Si21 C20 Al1 121.74(7) . . ?
Si22 C20 H20 100.7 . . ?
Si21 C20 H20 100.7 . . ?
Al1 C20 H20 100.7 . . ?
C211 Si21 C213 107.27(8) . . ?
C211 Si21 C212 104.69(8) . . ?
C213 Si21 C212 108.71(8) . . ?
C211 Si21 C20 113.63(7) . . ?
C213 Si21 C20 107.66(7) . . ?
C212 Si21 C20 114.58(7) . . ?
Si21 C211 H21A 109.5 . . ?
Si21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
Si21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
Si21 C212 H21D 109.5 . . ?
Si21 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
Si21 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
Si21 C213 H21G 109.5 . . ?
Si21 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
Si21 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C222 Si22 C223 108.96(9) . . ?
C222 Si22 C20 115.01(7) . . ?
C223 Si22 C20 110.46(7) . . ?
C222 Si22 C221 106.86(8) . . ?
C223 Si22 C221 106.90(9) . . ?
C20 Si22 C221 108.28(7) . . ?
Si22 C221 H22A 109.5 . . ?
Si22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
Si22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
Si22 C222 H22D 109.5 . . ?
Si22 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
Si22 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
Si22 C223 H22G 109.5 . . ?
Si22 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
Si22 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C2 C1 P1 124.36(10) . . ?
C2 C1 Al1 110.10(9) . . ?
P1 C1 Al1 123.62(7) . . ?
C1 C2 C3 133.03(12) . . ?
C1 C2 H2 113.5 . . ?
C3 C2 H2 113.5 . . ?
C32 C3 C31 109.75(13) . . ?
C32 C3 C2 110.47(12) . . ?
C31 C3 C2 111.52(12) . . ?
C32 C3 C33 108.79(13) . . ?
C31 C3 C33 108.76(13) . . ?
C2 C3 C33 107.46(11) . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 H32A 109.5 . . ?
C3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 P1 C30 105.39(6) . . ?
C1 P1 H1 107.3(12) . . ?
C30 P1 H1 100.6(12) . . ?
C1 P1 H1A 102.4(15) . . ?
C30 P1 H1A 108.4(15) . . ?
P1 C30 Si31 107.19(7) . . ?
P1 C30 Si32 114.09(7) . . ?
Si31 C30 Si32 115.57(7) . . ?
P1 C30 H30 106.5 . . ?
Si31 C30 H30 106.5 . . ?
Si32 C30 H30 106.5 . . ?
C312 Si31 C311 108.75(9) . . ?
C312 Si31 C313 108.58(8) . . ?
C311 Si31 C313 106.08(8) . . ?
C312 Si31 C30 110.90(7) . . ?
C311 Si31 C30 112.24(7) . . ?
C313 Si31 C30 110.12(6) . . ?
Si31 C311 H31J 109.5 . . ?
Si31 C311 H31K 109.5 . . ?
H31J C311 H31K 109.5 . . ?
Si31 C311 H31L 109.5 . . ?
H31J C311 H31L 109.5 . . ?
H31K C311 H31L 109.5 . . ?
Si31 C312 H31G 109.5 . . ?
Si31 C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
Si31 C312 H31I 109.5 . . ?
H31G C312 H31I 109.5 . . ?
H31H C312 H31I 109.5 . . ?
Si31 C313 H31D 109.5 . . ?
Si31 C313 H31E 109.5 . . ?
H31D C313 H31E 109.5 . . ?
Si31 C313 H31F 109.5 . . ?
H31D C313 H31F 109.5 . . ?
H31E C313 H31F 109.5 . . ?
C321 Si32 C323 107.31(8) . . ?
C321 Si32 C322 107.26(8) . . ?
C323 Si32 C322 108.75(8) . . ?
C321 Si32 C30 112.17(6) . . ?
C323 Si32 C30 110.76(7) . . ?
C322 Si32 C30 110.44(7) . . ?
Si32 C321 H32G 109.5 . . ?
Si32 C321 H32H 109.5 . . ?
H32G C321 H32H 109.5 . . ?
Si32 C321 H32I 109.5 . . ?
H32G C321 H32I 109.5 . . ?
H32H C321 H32I 109.5 . . ?
Si32 C322 H32J 109.5 . . ?
Si32 C322 H32K 109.5 . . ?
H32J C322 H32K 109.5 . . ?
Si32 C322 H32L 109.5 . . ?
H32J C322 H32L 109.5 . . ?
H32K C322 H32L 109.5 . . ?
Si32 C323 H32D 109.5 . . ?
Si32 C323 H32E 109.5 . . ?
H32D C323 H32E 109.5 . . ?
Si32 C323 H32F 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 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
Si12 C10 Si11 C113 -38.31(11) . . . . ?
Al1 C10 Si11 C113 -173.51(8) . . . . ?
Si12 C10 Si11 C112 83.29(9) . . . . ?
Al1 C10 Si11 C112 -51.92(10) . . . . ?
Si12 C10 Si11 C111 -155.53(9) . . . . ?
Al1 C10 Si11 C111 69.27(10) . . . . ?
Si11 C10 Si12 C123 -60.62(9) . . . . ?
Al1 C10 Si12 C123 77.87(8) . . . . ?
Si11 C10 Si12 C122 60.47(10) . . . . ?
Al1 C10 Si12 C122 -161.04(8) . . . . ?
Si11 C10 Si12 C121 177.50(8) . . . . ?
Al1 C10 Si12 C121 -44.02(9) . . . . ?
Si22 C20 Si21 C211 -145.60(8) . . . . ?
Al1 C20 Si21 C211 -3.24(11) . . . . ?
Si22 C20 Si21 C213 95.76(9) . . . . ?
Al1 C20 Si21 C213 -121.88(9) . . . . ?
Si22 C20 Si21 C212 -25.30(10) . . . . ?
Al1 C20 Si21 C212 117.06(9) . . . . ?
Si21 C20 Si22 C222 66.86(10) . . . . ?
Al1 C20 Si22 C222 -79.15(9) . . . . ?
Si21 C20 Si22 C223 -56.98(10) . . . . ?
Al1 C20 Si22 C223 157.01(8) . . . . ?
Si21 C20 Si22 C221 -173.72(8) . . . . ?
Al1 C20 Si22 C221 40.27(9) . . . . ?
P1 C1 C2 C3 1.5(2) . . . . ?
Al1 C1 C2 C3 166.17(13) . . . . ?
C1 C2 C3 C32 72.3(2) . . . . ?
C1 C2 C3 C31 -50.1(2) . . . . ?
C1 C2 C3 C33 -169.16(15) . . . . ?
C2 C1 P1 C30 -147.60(12) . . . . ?
Al1 C1 P1 C30 49.75(9) . . . . ?
C1 P1 C30 Si31 -147.69(6) . . . . ?
C1 P1 C30 Si32 83.02(8) . . . . ?
P1 C30 Si31 C312 -49.33(9) . . . . ?
Si32 C30 Si31 C312 79.11(9) . . . . ?
P1 C30 Si31 C311 -171.19(8) . . . . ?
Si32 C30 Si31 C311 -42.75(11) . . . . ?
P1 C30 Si31 C313 70.88(9) . . . . ?
Si32 C30 Si31 C313 -160.68(8) . . . . ?
P1 C30 Si32 C321 -36.10(10) . . . . ?
Si31 C30 Si32 C321 -161.05(8) . . . . ?
P1 C30 Si32 C323 83.77(9) . . . . ?
Si31 C30 Si32 C323 -41.18(10) . . . . ?
P1 C30 Si32 C322 -155.69(8) . . . . ?
Si31 C30 Si32 C322 79.36(9) . . . . ?

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_sad1
_database_code_depnum_ccdc_archive 'CCDC 1840899'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H73 Al N O P Si6'
_chemical_formula_weight         738.42

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'
N N 0.0061 0.0033 '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'
Al Al 0.0645 0.0514 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.5251(8)
_cell_length_b                   12.7487(5)
_cell_length_c                   17.5471(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.765(2)
_cell_angle_gamma                90
_cell_volume                     4634.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      30.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.258
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80109
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.983
_diffrn_reflns_theta_max         30.253
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13715
_reflns_number_gt                12005
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+1.5255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13715
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.31609(2) 0.48260(2) 0.27620(2) 0.01293(6) Uani 1 1 d . . . . .
C10 C 0.39764(4) 0.48716(8) 0.24392(6) 0.01608(17) Uani 1 1 d . . . . .
H10 H 0.4082 0.5637 0.2493 0.019 Uiso 1 1 calc R U . . .
Si11 Si 0.46980(2) 0.42889(2) 0.31691(2) 0.02053(6) Uani 1 1 d . . . . .
C111 C 0.45738(6) 0.39666(10) 0.41624(7) 0.0297(2) Uani 1 1 d . . . . .
H11A H 0.4183 0.3541 0.4089 0.036 Uiso 1 1 calc R U . . .
H11B H 0.4527 0.4618 0.4439 0.036 Uiso 1 1 calc R U . . .
H11C H 0.4947 0.3573 0.4477 0.036 Uiso 1 1 calc R U . . .
C112 C 0.49914(6) 0.30319(10) 0.28296(8) 0.0321(3) Uani 1 1 d . . . . .
H11D H 0.4644 0.2510 0.2725 0.038 Uiso 1 1 calc R U . . .
H11E H 0.5362 0.2769 0.3243 0.038 Uiso 1 1 calc R U . . .
H11F H 0.5121 0.3160 0.2344 0.038 Uiso 1 1 calc R U . . .
C113 C 0.53748(6) 0.52679(11) 0.33657(10) 0.0383(3) Uani 1 1 d . . . . .
H11G H 0.5750 0.4983 0.3760 0.046 Uiso 1 1 calc R U . . .
H11H H 0.5236 0.5920 0.3567 0.046 Uiso 1 1 calc R U . . .
H11I H 0.5491 0.5412 0.2873 0.046 Uiso 1 1 calc R U . . .
Si12 Si 0.39319(2) 0.46391(2) 0.13734(2) 0.01812(6) Uani 1 1 d . . . . .
C121 C 0.32905(6) 0.54852(9) 0.07123(7) 0.0245(2) Uani 1 1 d . . . . .
H12A H 0.2865 0.5264 0.0753 0.029 Uiso 1 1 calc R U . . .
H12B H 0.3309 0.5413 0.0163 0.029 Uiso 1 1 calc R U . . .
H12C H 0.3364 0.6220 0.0877 0.029 Uiso 1 1 calc R U . . .
C122 C 0.37526(6) 0.32377(9) 0.10659(7) 0.0263(2) Uani 1 1 d . . . . .
H12D H 0.4151 0.2825 0.1224 0.032 Uiso 1 1 calc R U . . .
H12E H 0.3575 0.3202 0.0490 0.032 Uiso 1 1 calc R U . . .
H12F H 0.3438 0.2954 0.1323 0.032 Uiso 1 1 calc R U . . .
C123 C 0.46975(6) 0.50194(10) 0.11264(8) 0.0294(2) Uani 1 1 d . . . . .
H12G H 0.4783 0.5767 0.1238 0.035 Uiso 1 1 calc R U . . .
H12H H 0.4652 0.4885 0.0564 0.035 Uiso 1 1 calc R U . . .
H12I H 0.5057 0.4605 0.1448 0.035 Uiso 1 1 calc R U . . .
C20 C 0.32118(5) 0.57609(7) 0.36955(6) 0.01556(17) Uani 1 1 d . . . . .
H20 H 0.3662 0.5623 0.4024 0.019 Uiso 1 1 calc R U . . .
Si21 Si 0.27373(2) 0.54242(2) 0.44061(2) 0.01842(6) Uani 1 1 d . . . . .
C211 C 0.18420(5) 0.55971(9) 0.39734(7) 0.0237(2) Uani 1 1 d . . . . .
H21A H 0.1753 0.6312 0.3768 0.028 Uiso 1 1 calc R U . . .
H21B H 0.1621 0.5476 0.4385 0.028 Uiso 1 1 calc R U . . .
H21C H 0.1686 0.5093 0.3542 0.028 Uiso 1 1 calc R U . . .
C212 C 0.28805(7) 0.40319(9) 0.47508(7) 0.0285(2) Uani 1 1 d . . . . .
H21D H 0.2734 0.3558 0.4298 0.034 Uiso 1 1 calc R U . . .
H21E H 0.2640 0.3886 0.5140 0.034 Uiso 1 1 calc R U . . .
H21F H 0.3343 0.3923 0.4995 0.034 Uiso 1 1 calc R U . . .
C213 C 0.29733(6) 0.62454(9) 0.53350(6) 0.0279(2) Uani 1 1 d . . . . .
H21G H 0.3441 0.6201 0.5568 0.033 Uiso 1 1 calc R U . . .
H21H H 0.2751 0.5984 0.5716 0.033 Uiso 1 1 calc R U . . .
H21I H 0.2851 0.6977 0.5204 0.033 Uiso 1 1 calc R U . . .
Si22 Si 0.32492(2) 0.72024(2) 0.34925(2) 0.01693(6) Uani 1 1 d . . . . .
C221 C 0.25258(6) 0.79746(9) 0.35818(8) 0.0265(2) Uani 1 1 d . . . . .
H22A H 0.2138 0.7713 0.3196 0.032 Uiso 1 1 calc R U . . .
H22B H 0.2587 0.8718 0.3479 0.032 Uiso 1 1 calc R U . . .
H22C H 0.2476 0.7895 0.4118 0.032 Uiso 1 1 calc R U . . .
C222 C 0.32942(7) 0.75717(9) 0.24675(7) 0.0306(3) Uani 1 1 d . . . . .
H22D H 0.3629 0.7153 0.2328 0.037 Uiso 1 1 calc R U . . .
H22E H 0.3400 0.8318 0.2457 0.037 Uiso 1 1 calc R U . . .
H22F H 0.2877 0.7436 0.2085 0.037 Uiso 1 1 calc R U . . .
C223 C 0.39887(6) 0.77593(9) 0.42004(8) 0.0292(2) Uani 1 1 d . . . . .
H22G H 0.3971 0.7632 0.4745 0.035 Uiso 1 1 calc R U . . .
H22H H 0.4008 0.8516 0.4112 0.035 Uiso 1 1 calc R U . . .
H22I H 0.4373 0.7422 0.4115 0.035 Uiso 1 1 calc R U . . .
C1 C 0.27278(4) 0.33994(7) 0.26606(5) 0.01392(16) Uani 1 1 d . . . . .
C2 C 0.30956(5) 0.25338(8) 0.28593(6) 0.01568(17) Uani 1 1 d . . . . .
H2 H 0.3545 0.2671 0.2975 0.019 Uiso 1 1 calc R U . . .
C3 C 0.29371(5) 0.13793(8) 0.29366(6) 0.01741(18) Uani 1 1 d . . . . .
C31 C 0.24139(5) 0.12513(8) 0.33700(7) 0.0219(2) Uani 1 1 d . . . . .
H31A H 0.2574 0.1516 0.3912 0.026 Uiso 1 1 calc R U . . .
H31B H 0.2303 0.0507 0.3384 0.026 Uiso 1 1 calc R U . . .
H31C H 0.2029 0.1648 0.3091 0.026 Uiso 1 1 calc R U . . .
C32 C 0.27369(6) 0.08642(9) 0.21154(7) 0.0255(2) Uani 1 1 d . . . . .
H32A H 0.2354 0.1220 0.1785 0.031 Uiso 1 1 calc R U . . .
H32B H 0.2637 0.0123 0.2170 0.031 Uiso 1 1 calc R U . . .
H32C H 0.3091 0.0922 0.1866 0.031 Uiso 1 1 calc R U . . .
C33 C 0.35523(5) 0.08389(9) 0.34289(8) 0.0272(2) Uani 1 1 d . . . . .
H33A H 0.3894 0.0909 0.3160 0.033 Uiso 1 1 calc R U . . .
H33B H 0.3464 0.0094 0.3489 0.033 Uiso 1 1 calc R U . . .
H33C H 0.3692 0.1168 0.3952 0.033 Uiso 1 1 calc R U . . .
P1 P 0.18724(2) 0.35994(2) 0.24612(2) 0.01263(5) Uani 1 1 d . . . . .
C30 C 0.12930(4) 0.27332(8) 0.17523(5) 0.01467(17) Uani 1 1 d . . . . .
H30 H 0.1484 0.2021 0.1896 0.018 Uiso 1 1 calc R U . . .
Si31 Si 0.11880(2) 0.27805(2) 0.06436(2) 0.01579(6) Uani 1 1 d . . . . .
C311 C 0.19270(5) 0.32898(9) 0.04124(6) 0.0225(2) Uani 1 1 d . . . . .
H31D H 0.1882 0.3213 -0.0156 0.027 Uiso 1 1 calc R U . . .
H31E H 0.2304 0.2892 0.0713 0.027 Uiso 1 1 calc R U . . .
H31F H 0.1984 0.4033 0.0558 0.027 Uiso 1 1 calc R U . . .
C312 C 0.10619(6) 0.13913(9) 0.02764(7) 0.0261(2) Uani 1 1 d . . . . .
H31G H 0.1016 0.1377 -0.0295 0.031 Uiso 1 1 calc R U . . .
H31H H 0.0670 0.1109 0.0381 0.031 Uiso 1 1 calc R U . . .
H31I H 0.1434 0.0964 0.0551 0.031 Uiso 1 1 calc R U . . .
C313 C 0.04767(5) 0.35852(9) 0.01053(6) 0.0215(2) Uani 1 1 d . . . . .
H31J H 0.0506 0.4284 0.0345 0.026 Uiso 1 1 calc R U . . .
H31K H 0.0078 0.3242 0.0141 0.026 Uiso 1 1 calc R U . . .
H31L H 0.0473 0.3650 -0.0452 0.026 Uiso 1 1 calc R U . . .
Si32 Si 0.05245(2) 0.26655(3) 0.20845(2) 0.02113(6) Uani 1 1 d . . . . .
C321 C -0.00235(6) 0.16350(12) 0.15048(7) 0.0344(3) Uani 1 1 d . . . . .
H32D H 0.0196 0.0954 0.1590 0.041 Uiso 1 1 calc R U . . .
H32E H -0.0135 0.1812 0.0940 0.041 Uiso 1 1 calc R U . . .
H32F H -0.0418 0.1599 0.1681 0.041 Uiso 1 1 calc R U . . .
C322 C 0.00961(6) 0.39517(12) 0.19902(9) 0.0365(3) Uani 1 1 d . . . . .
H32G H -0.0306 0.3869 0.2143 0.044 Uiso 1 1 calc R U . . .
H32H H -0.0002 0.4194 0.1440 0.044 Uiso 1 1 calc R U . . .
H32I H 0.0372 0.4468 0.2338 0.044 Uiso 1 1 calc R U . . .
C323 C 0.07214(6) 0.22491(12) 0.31445(7) 0.0334(3) Uani 1 1 d . . . . .
H32J H 0.1055 0.2712 0.3465 0.040 Uiso 1 1 calc R U . . .
H32K H 0.0880 0.1525 0.3193 0.040 Uiso 1 1 calc R U . . .
H32L H 0.0332 0.2292 0.3331 0.040 Uiso 1 1 calc R U . . .
N1 N 0.23802(4) 0.53702(7) 0.20066(5) 0.01502(15) Uani 1 1 d . . . . .
H1 H 0.2326(7) 0.5993(12) 0.1813(8) 0.024(3) Uiso 1 1 d . . . . .
C40 C 0.18625(4) 0.48226(7) 0.19168(5) 0.01390(16) Uani 1 1 d . . . . .
O1 O 0.12697(3) 0.51574(6) 0.15047(4) 0.01773(14) Uani 1 1 d . . . . .
C41 C 0.12288(5) 0.61933(8) 0.12120(6) 0.01731(18) Uani 1 1 d . . . . .
C42 C 0.10513(5) 0.69749(9) 0.16511(7) 0.0236(2) Uani 1 1 d . . . . .
H42 H 0.0961 0.6821 0.2140 0.028 Uiso 1 1 calc R U . . .
C43 C 0.10062(6) 0.79990(10) 0.13617(8) 0.0304(2) Uani 1 1 d . . . . .
H43 H 0.0882 0.8550 0.1654 0.036 Uiso 1 1 calc R U . . .
C44 C 0.11416(6) 0.82149(10) 0.06520(8) 0.0300(2) Uani 1 1 d . . . . .
H44 H 0.1112 0.8914 0.0458 0.036 Uiso 1 1 calc R U . . .
C45 C 0.13204(6) 0.74153(10) 0.02233(7) 0.0281(2) Uani 1 1 d . . . . .
H45 H 0.1414 0.7569 -0.0264 0.034 Uiso 1 1 calc R U . . .
C46 C 0.13638(5) 0.63894(9) 0.04991(7) 0.0226(2) Uani 1 1 d . . . . .
H46 H 0.1483 0.5836 0.0205 0.027 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.9626(9) . ?
Al1 C10 1.9863(10) . ?
Al1 C20 2.0045(10) . ?
Al1 C1 2.0294(10) . ?
C10 Si12 1.8701(10) . ?
C10 Si11 1.8772(10) . ?
C10 H10 1.0000 . ?
Si11 C112 1.8778(13) . ?
Si11 C113 1.8779(13) . ?
Si11 C111 1.8792(13) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
Si12 C122 1.8758(12) . ?
Si12 C123 1.8779(11) . ?
Si12 C121 1.8829(12) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C20 Si21 1.8639(10) . ?
C20 Si22 1.8779(10) . ?
C20 H20 1.0000 . ?
Si21 C212 1.8735(12) . ?
Si21 C211 1.8825(12) . ?
Si21 C213 1.8870(11) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
Si22 C223 1.8725(12) . ?
Si22 C221 1.8846(12) . ?
Si22 C222 1.8868(12) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
C1 C2 1.3475(13) . ?
C1 P1 1.7967(9) . ?
C2 C3 1.5252(14) . ?
C2 H2 0.9500 . ?
C3 C31 1.5292(14) . ?
C3 C33 1.5339(14) . ?
C3 C32 1.5348(15) . ?
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 . ?
P1 C40 1.8258(10) . ?
P1 C30 1.8653(10) . ?
C30 Si31 1.8974(10) . ?
C30 Si32 1.8993(10) . ?
C30 H30 1.0000 . ?
Si31 C311 1.8620(11) . ?
Si31 C313 1.8717(11) . ?
Si31 C312 1.8790(11) . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C312 H31H 0.9800 . ?
C312 H31I 0.9800 . ?
C313 H31J 0.9800 . ?
C313 H31K 0.9800 . ?
C313 H31L 0.9800 . ?
Si32 C322 1.8664(14) . ?
Si32 C323 1.8688(12) . ?
Si32 C321 1.8709(13) . ?
C321 H32D 0.9800 . ?
C321 H32E 0.9800 . ?
C321 H32F 0.9800 . ?
C322 H32G 0.9800 . ?
C322 H32H 0.9800 . ?
C322 H32I 0.9800 . ?
C323 H32J 0.9800 . ?
C323 H32K 0.9800 . ?
C323 H32L 0.9800 . ?
N1 C40 1.2878(12) . ?
N1 H1 0.859(15) . ?
C40 O1 1.3536(11) . ?
O1 C41 1.4111(12) . ?
C41 C42 1.3758(15) . ?
C41 C46 1.3817(15) . ?
C42 C43 1.3946(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.3815(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.3822(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.3887(16) . ?
C45 H45 0.9500 . ?
C46 H46 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
N1 Al1 C10 117.25(4) . . ?
N1 Al1 C20 100.86(4) . . ?
C10 Al1 C20 111.06(4) . . ?
N1 Al1 C1 88.22(4) . . ?
C10 Al1 C1 114.94(4) . . ?
C20 Al1 C1 121.76(4) . . ?
Si12 C10 Si11 115.31(5) . . ?
Si12 C10 Al1 118.13(5) . . ?
Si11 C10 Al1 115.17(5) . . ?
Si12 C10 H10 101.4 . . ?
Si11 C10 H10 101.4 . . ?
Al1 C10 H10 101.4 . . ?
C10 Si11 C112 114.11(5) . . ?
C10 Si11 C113 108.61(5) . . ?
C112 Si11 C113 108.33(6) . . ?
C10 Si11 C111 114.80(5) . . ?
C112 Si11 C111 104.63(6) . . ?
C113 Si11 C111 105.88(7) . . ?
Si11 C111 H11A 109.5 . . ?
Si11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
Si11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si11 C112 H11D 109.5 . . ?
Si11 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
Si11 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
Si11 C113 H11G 109.5 . . ?
Si11 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
Si11 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C10 Si12 C122 112.91(5) . . ?
C10 Si12 C123 112.35(5) . . ?
C122 Si12 C123 107.72(6) . . ?
C10 Si12 C121 110.80(5) . . ?
C122 Si12 C121 108.02(5) . . ?
C123 Si12 C121 104.62(6) . . ?
Si12 C121 H12A 109.5 . . ?
Si12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
Si12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Si12 C122 H12D 109.5 . . ?
Si12 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
Si12 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si12 C123 H12G 109.5 . . ?
Si12 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
Si12 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si21 C20 Si22 114.32(5) . . ?
Si21 C20 Al1 119.44(5) . . ?
Si22 C20 Al1 114.99(5) . . ?
Si21 C20 H20 101.3 . . ?
Si22 C20 H20 101.3 . . ?
Al1 C20 H20 101.3 . . ?
C20 Si21 C212 111.23(5) . . ?
C20 Si21 C211 112.96(5) . . ?
C212 Si21 C211 107.56(6) . . ?
C20 Si21 C213 112.47(5) . . ?
C212 Si21 C213 105.35(5) . . ?
C211 Si21 C213 106.82(5) . . ?
Si21 C211 H21A 109.5 . . ?
Si21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
Si21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
Si21 C212 H21D 109.5 . . ?
Si21 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
Si21 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
Si21 C213 H21G 109.5 . . ?
Si21 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
Si21 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C223 Si22 C20 108.53(5) . . ?
C223 Si22 C221 108.63(6) . . ?
C20 Si22 C221 114.61(5) . . ?
C223 Si22 C222 106.46(6) . . ?
C20 Si22 C222 116.17(5) . . ?
C221 Si22 C222 101.92(6) . . ?
Si22 C221 H22A 109.5 . . ?
Si22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
Si22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
Si22 C222 H22D 109.5 . . ?
Si22 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
Si22 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
Si22 C223 H22G 109.5 . . ?
Si22 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
Si22 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C2 C1 P1 131.72(8) . . ?
C2 C1 Al1 119.19(7) . . ?
P1 C1 Al1 108.17(5) . . ?
C1 C2 C3 133.11(9) . . ?
C1 C2 H2 113.4 . . ?
C3 C2 H2 113.4 . . ?
C2 C3 C31 111.10(8) . . ?
C2 C3 C33 107.68(8) . . ?
C31 C3 C33 108.16(9) . . ?
C2 C3 C32 109.99(8) . . ?
C31 C3 C32 111.37(9) . . ?
C33 C3 C32 108.41(9) . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 H32A 109.5 . . ?
C3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 P1 C40 95.09(4) . . ?
C1 P1 C30 120.66(4) . . ?
C40 P1 C30 104.25(4) . . ?
P1 C30 Si31 122.46(5) . . ?
P1 C30 Si32 107.60(5) . . ?
Si31 C30 Si32 116.43(5) . . ?
P1 C30 H30 102.4 . . ?
Si31 C30 H30 102.4 . . ?
Si32 C30 H30 102.4 . . ?
C311 Si31 C313 109.21(5) . . ?
C311 Si31 C312 107.84(5) . . ?
C313 Si31 C312 108.75(5) . . ?
C311 Si31 C30 111.32(5) . . ?
C313 Si31 C30 112.84(5) . . ?
C312 Si31 C30 106.71(5) . . ?
Si31 C311 H31D 109.5 . . ?
Si31 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
Si31 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
Si31 C312 H31G 109.5 . . ?
Si31 C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
Si31 C312 H31I 109.5 . . ?
H31G C312 H31I 109.5 . . ?
H31H C312 H31I 109.5 . . ?
Si31 C313 H31J 109.5 . . ?
Si31 C313 H31K 109.5 . . ?
H31J C313 H31K 109.5 . . ?
Si31 C313 H31L 109.5 . . ?
H31J C313 H31L 109.5 . . ?
H31K C313 H31L 109.5 . . ?
C322 Si32 C323 108.11(7) . . ?
C322 Si32 C321 110.20(7) . . ?
C323 Si32 C321 106.29(6) . . ?
C322 Si32 C30 112.54(5) . . ?
C323 Si32 C30 109.73(5) . . ?
C321 Si32 C30 109.76(5) . . ?
Si32 C321 H32D 109.5 . . ?
Si32 C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
Si32 C321 H32F 109.5 . . ?
H32D C321 H32F 109.5 . . ?
H32E C321 H32F 109.5 . . ?
Si32 C322 H32G 109.5 . . ?
Si32 C322 H32H 109.5 . . ?
H32G C322 H32H 109.5 . . ?
Si32 C322 H32I 109.5 . . ?
H32G C322 H32I 109.5 . . ?
H32H C322 H32I 109.5 . . ?
Si32 C323 H32J 109.5 . . ?
Si32 C323 H32K 109.5 . . ?
H32J C323 H32K 109.5 . . ?
Si32 C323 H32L 109.5 . . ?
H32J C323 H32L 109.5 . . ?
H32K C323 H32L 109.5 . . ?
C40 N1 Al1 116.40(7) . . ?
C40 N1 H1 115.7(10) . . ?
Al1 N1 H1 126.3(10) . . ?
N1 C40 O1 123.59(9) . . ?
N1 C40 P1 120.82(7) . . ?
O1 C40 P1 115.09(7) . . ?
C40 O1 C41 116.49(7) . . ?
C42 C41 C46 122.33(10) . . ?
C42 C41 O1 118.25(9) . . ?
C46 C41 O1 119.42(9) . . ?
C41 C42 C43 118.46(10) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C44 C43 C42 120.26(11) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.12(11) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 120.48(11) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 118.36(11) . . ?
C41 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?

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
Si12 C10 Si11 C112 -32.36(8) . . . . ?
Al1 C10 Si11 C112 110.64(6) . . . . ?
Si12 C10 Si11 C113 88.60(8) . . . . ?
Al1 C10 Si11 C113 -128.41(7) . . . . ?
Si12 C10 Si11 C111 -153.13(6) . . . . ?
Al1 C10 Si11 C111 -10.14(8) . . . . ?
Si11 C10 Si12 C122 70.38(7) . . . . ?
Al1 C10 Si12 C122 -71.47(7) . . . . ?
Si11 C10 Si12 C123 -51.70(7) . . . . ?
Al1 C10 Si12 C123 166.45(6) . . . . ?
Si11 C10 Si12 C121 -168.32(5) . . . . ?
Al1 C10 Si12 C121 49.84(7) . . . . ?
Si22 C20 Si21 C212 -166.96(6) . . . . ?
Al1 C20 Si21 C212 51.09(7) . . . . ?
Si22 C20 Si21 C211 71.96(6) . . . . ?
Al1 C20 Si21 C211 -69.99(7) . . . . ?
Si22 C20 Si21 C213 -49.05(7) . . . . ?
Al1 C20 Si21 C213 169.00(6) . . . . ?
Si21 C20 Si22 C223 92.26(7) . . . . ?
Al1 C20 Si22 C223 -124.05(6) . . . . ?
Si21 C20 Si22 C221 -29.34(7) . . . . ?
Al1 C20 Si22 C221 114.35(6) . . . . ?
Si21 C20 Si22 C222 -147.90(6) . . . . ?
Al1 C20 Si22 C222 -4.21(8) . . . . ?
P1 C1 C2 C3 5.15(18) . . . . ?
Al1 C1 C2 C3 172.78(9) . . . . ?
C1 C2 C3 C31 -43.98(15) . . . . ?
C1 C2 C3 C33 -162.25(11) . . . . ?
C1 C2 C3 C32 79.79(14) . . . . ?
C2 C1 P1 C40 -159.91(10) . . . . ?
Al1 C1 P1 C40 31.44(5) . . . . ?
C2 C1 P1 C30 -50.03(11) . . . . ?
Al1 C1 P1 C30 141.32(4) . . . . ?
C1 P1 C30 Si31 -70.75(7) . . . . ?
C40 P1 C30 Si31 34.14(7) . . . . ?
C1 P1 C30 Si32 150.20(5) . . . . ?
C40 P1 C30 Si32 -104.91(5) . . . . ?
P1 C30 Si31 C311 25.01(8) . . . . ?
Si32 C30 Si31 C311 160.77(5) . . . . ?
P1 C30 Si31 C313 -98.19(7) . . . . ?
Si32 C30 Si31 C313 37.57(7) . . . . ?
P1 C30 Si31 C312 142.44(6) . . . . ?
Si32 C30 Si31 C312 -81.80(7) . . . . ?
P1 C30 Si32 C322 66.42(7) . . . . ?
Si31 C30 Si32 C322 -75.44(7) . . . . ?
P1 C30 Si32 C323 -54.00(7) . . . . ?
Si31 C30 Si32 C323 164.13(6) . . . . ?
P1 C30 Si32 C321 -170.46(6) . . . . ?
Si31 C30 Si32 C321 47.68(7) . . . . ?
Al1 N1 C40 O1 170.66(7) . . . . ?
Al1 N1 C40 P1 -0.82(11) . . . . ?
C1 P1 C40 N1 -20.88(9) . . . . ?
C30 P1 C40 N1 -144.30(8) . . . . ?
C1 P1 C40 O1 166.96(7) . . . . ?
C30 P1 C40 O1 43.53(8) . . . . ?
N1 C40 O1 C41 -4.42(13) . . . . ?
P1 C40 O1 C41 167.50(7) . . . . ?
C40 O1 C41 C42 -96.05(11) . . . . ?
C40 O1 C41 C46 84.26(11) . . . . ?
C46 C41 C42 C43 0.09(16) . . . . ?
O1 C41 C42 C43 -179.59(10) . . . . ?
C41 C42 C43 C44 -0.38(18) . . . . ?
C42 C43 C44 C45 0.24(19) . . . . ?
C43 C44 C45 C46 0.19(19) . . . . ?
C42 C41 C46 C45 0.33(16) . . . . ?
O1 C41 C46 C45 -179.99(9) . . . . ?
C44 C45 C46 C41 -0.47(17) . . . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_sad_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1840898'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          407
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H75 Al N P S Si6'
_chemical_formula_weight         768.51

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   17.9651(6)
_cell_length_b                   11.5213(4)
_cell_length_c                   24.6131(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.1030(10)
_cell_angle_gamma                90
_cell_volume                     4752.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9248
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.05

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.295
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6307
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68581
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         30.114
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13954
_reflns_number_gt                10737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+0.8649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13954
_refine_ls_number_parameters     480
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.58888(2) 0.63404(3) 0.82368(2) 0.01418(7) Uani 1 1 d D . . . .
C10 C 0.70168(7) 0.67470(10) 0.87329(6) 0.0166(2) Uani 1 1 d D . . . .
H10 H 0.7089 0.6354 0.9111 0.020 Uiso 1 1 calc R U . . .
Si11 Si 0.77814(2) 0.60222(3) 0.84960(2) 0.01826(7) Uani 1 1 d D . . . .
C111 C 0.74548(9) 0.45773(12) 0.81315(7) 0.0265(3) Uani 1 1 d D . . . .
H11A H 0.7881 0.4252 0.8018 0.032 Uiso 1 1 calc R U . . .
H11B H 0.6973 0.4681 0.7784 0.032 Uiso 1 1 calc R U . . .
H11C H 0.7340 0.4047 0.8402 0.032 Uiso 1 1 calc R U . . .
C112 C 0.80525(10) 0.69163(13) 0.79587(7) 0.0300(3) Uani 1 1 d D . . . .
H11D H 0.8358 0.7597 0.8155 0.036 Uiso 1 1 calc R U . . .
H11E H 0.7565 0.7170 0.7645 0.036 Uiso 1 1 calc R U . . .
H11F H 0.8376 0.6449 0.7794 0.036 Uiso 1 1 calc R U . . .
C113 C 0.87151(9) 0.56501(14) 0.91211(7) 0.0300(3) Uani 1 1 d D . . . .
H11G H 0.8964 0.6363 0.9322 0.036 Uiso 1 1 calc R U . . .
H11H H 0.9086 0.5249 0.8975 0.036 Uiso 1 1 calc R U . . .
H11I H 0.8584 0.5143 0.9393 0.036 Uiso 1 1 calc R U . . .
Si12 Si 0.72504(2) 0.82972(3) 0.89517(2) 0.02061(8) Uani 1 1 d . . . . .
C121 C 0.69989(9) 0.93138(12) 0.83170(7) 0.0293(3) Uani 1 1 d . . . . .
H12A H 0.7287 0.9079 0.8064 0.035 Uiso 1 1 calc R U . . .
H12B H 0.7155 1.0105 0.8458 0.035 Uiso 1 1 calc R U . . .
H12C H 0.6423 0.9289 0.8096 0.035 Uiso 1 1 calc R U . . .
C122 C 0.67208(11) 0.87980(14) 0.94377(8) 0.0356(4) Uani 1 1 d . . . . .
H12D H 0.6143 0.8750 0.9229 0.043 Uiso 1 1 calc R U . . .
H12E H 0.6869 0.9604 0.9555 0.043 Uiso 1 1 calc R U . . .
H12F H 0.6872 0.8304 0.9785 0.043 Uiso 1 1 calc R U . . .
C123 C 0.83390(9) 0.85397(12) 0.93829(7) 0.0291(3) Uani 1 1 d . . . . .
H12G H 0.8522 0.7974 0.9701 0.035 Uiso 1 1 calc R U . . .
H12H H 0.8416 0.9327 0.9545 0.035 Uiso 1 1 calc R U . . .
H12I H 0.8646 0.8445 0.9128 0.035 Uiso 1 1 calc R U . . .
C20 C 0.57034(14) 0.47141(15) 0.84495(8) 0.0137(3) Uani 0.724(3) 1 d D U P A 1
H20 H 0.6263 0.4418 0.8621 0.016 Uiso 0.724(3) 1 calc R U P A 1
Si21 Si 0.53907(6) 0.46601(8) 0.90943(4) 0.01727(15) Uani 0.724(3) 1 d D U P A
1
C211 C 0.60362(15) 0.5634(2) 0.96897(10) 0.0295(5) Uani 0.724(3) 1 d D U P A 1
H21A H 0.6591 0.5368 0.9817 0.035 Uiso 0.724(3) 1 calc R U P A 1
H21B H 0.5853 0.5613 1.0019 0.035 Uiso 0.724(3) 1 calc R U P A 1
H21C H 0.6002 0.6431 0.9543 0.035 Uiso 0.724(3) 1 calc R U P A 1
C212 C 0.43160(11) 0.50934(16) 0.89013(9) 0.0212(4) Uani 0.724(3) 1 d D U P A 1
H21D H 0.4140 0.5536 0.8537 0.025 Uiso 0.724(3) 1 calc R U P A 1
H21E H 0.4263 0.5574 0.9214 0.025 Uiso 0.724(3) 1 calc R U P A 1
H21F H 0.3986 0.4396 0.8853 0.025 Uiso 0.724(3) 1 calc R U P A 1
C213 C 0.55113(15) 0.31774(19) 0.94356(10) 0.0314(5) Uani 0.724(3) 1 d D U P A
1
H21G H 0.5162 0.2626 0.9156 0.038 Uiso 0.724(3) 1 calc R U P A 1
H21H H 0.5367 0.3208 0.9783 0.038 Uiso 0.724(3) 1 calc R U P A 1
H21I H 0.6067 0.2926 0.9545 0.038 Uiso 0.724(3) 1 calc R U P A 1
C2A C 0.5353(4) 0.4864(4) 0.8364(2) 0.0139(9) Uani 0.276(3) 1 d D U P A 2
H2A H 0.4812 0.5114 0.8276 0.017 Uiso 0.276(3) 1 calc R U P A 2
Si2A Si 0.56673(16) 0.44713(18) 0.91481(10) 0.0176(4) Uani 0.276(3) 1 d D U P A
2
C21A C 0.6703(3) 0.3897(4) 0.9464(2) 0.0244(11) Uani 0.276(3) 1 d D U P A 2
H21J H 0.6737 0.3177 0.9277 0.029 Uiso 0.276(3) 1 calc R U P A 2
H21K H 0.6841 0.3770 0.9874 0.029 Uiso 0.276(3) 1 calc R U P A 2
H21L H 0.7066 0.4448 0.9403 0.029 Uiso 0.276(3) 1 calc R U P A 2
C21B C 0.5004(4) 0.3342(5) 0.9295(3) 0.0293(12) Uani 0.276(3) 1 d D U P A 2
H21M H 0.4463 0.3615 0.9155 0.035 Uiso 0.276(3) 1 calc R U P A 2
H21N H 0.5176 0.3202 0.9706 0.035 Uiso 0.276(3) 1 calc R U P A 2
H21O H 0.5036 0.2635 0.9099 0.035 Uiso 0.276(3) 1 calc R U P A 2
C21C C 0.5633(4) 0.5767(4) 0.9598(3) 0.0263(12) Uani 0.276(3) 1 d D U P A 2
H21P H 0.5943 0.6384 0.9525 0.032 Uiso 0.276(3) 1 calc R U P A 2
H21Q H 0.5847 0.5563 1.0003 0.032 Uiso 0.276(3) 1 calc R U P A 2
H21R H 0.5090 0.6018 0.9497 0.032 Uiso 0.276(3) 1 calc R U P A 2
Si22 Si 0.52204(2) 0.35502(3) 0.78940(2) 0.01888(8) Uani 1 1 d . . . . .
C221 C 0.41872(9) 0.30911(12) 0.78156(8) 0.0292(3) Uani 1 1 d . . . . .
H22A H 0.3994 0.2510 0.7505 0.035 Uiso 1 1 calc R U . . .
H22B H 0.3832 0.3767 0.7717 0.035 Uiso 1 1 calc R U . . .
H22C H 0.4194 0.2756 0.8183 0.035 Uiso 1 1 calc R U . . .
C222 C 0.58761(8) 0.22349(11) 0.81325(6) 0.0231(3) Uani 1 1 d . . . . .
H22D H 0.6401 0.2401 0.8114 0.028 Uiso 1 1 calc R U . . .
H22E H 0.5632 0.1582 0.7875 0.028 Uiso 1 1 calc R U . . .
H22F H 0.5937 0.2035 0.8533 0.028 Uiso 1 1 calc R U . . .
C223 C 0.51741(9) 0.38943(11) 0.71364(6) 0.0217(3) Uani 1 1 d . . . . .
H22G H 0.5712 0.4060 0.7143 0.026 Uiso 1 1 calc R U . . .
H22H H 0.4833 0.4574 0.6989 0.026 Uiso 1 1 calc R U . . .
H22I H 0.4953 0.3229 0.6881 0.026 Uiso 1 1 calc R U . . .
C1 C 0.50438(7) 0.75843(10) 0.80767(6) 0.0156(2) Uani 1 1 d . . . . .
C2 C 0.47299(8) 0.78710(11) 0.84797(6) 0.0205(3) Uani 1 1 d . . . . .
H2 H 0.4895 0.7362 0.8805 0.025 Uiso 1 1 calc R U . . .
C3 C 0.41696(9) 0.88252(12) 0.85351(7) 0.0256(3) Uani 1 1 d . . . . .
C31 C 0.42779(10) 0.99804(11) 0.82666(7) 0.0286(3) Uani 1 1 d . . . . .
H31A H 0.4836 1.0229 0.8441 0.034 Uiso 1 1 calc R U . . .
H31B H 0.3932 1.0568 0.8341 0.034 Uiso 1 1 calc R U . . .
H31C H 0.4136 0.9884 0.7846 0.034 Uiso 1 1 calc R U . . .
C32 C 0.33018(10) 0.84107(14) 0.82640(9) 0.0360(4) Uani 1 1 d . . . . .
H32A H 0.2949 0.8979 0.8345 0.043 Uiso 1 1 calc R U . . .
H32B H 0.3246 0.7659 0.8432 0.043 Uiso 1 1 calc R U . . .
H32C H 0.3156 0.8329 0.7842 0.043 Uiso 1 1 calc R U . . .
C33 C 0.43582(12) 0.90314(15) 0.91881(8) 0.0399(4) Uani 1 1 d . . . . .
H33A H 0.4283 0.8307 0.9371 0.048 Uiso 1 1 calc R U . . .
H33B H 0.4000 0.9628 0.9239 0.048 Uiso 1 1 calc R U . . .
H33C H 0.4912 0.9290 0.9371 0.048 Uiso 1 1 calc R U . . .
P1 P 0.49363(2) 0.83926(3) 0.74218(2) 0.01433(6) Uani 1 1 d . . . . .
C30 C 0.38996(7) 0.84170(10) 0.68781(6) 0.0163(2) Uani 1 1 d . . . . .
H30 H 0.3603 0.8697 0.7127 0.020 Uiso 1 1 calc R U . . .
Si31 Si 0.33414(2) 0.70213(3) 0.65859(2) 0.02015(8) Uani 1 1 d . . . . .
C311 C 0.36771(9) 0.62376(12) 0.60504(7) 0.0275(3) Uani 1 1 d . . . . .
H31D H 0.4220 0.5942 0.6248 0.033 Uiso 1 1 calc R U . . .
H31E H 0.3672 0.6772 0.5739 0.033 Uiso 1 1 calc R U . . .
H31F H 0.3316 0.5587 0.5883 0.033 Uiso 1 1 calc R U . . .
C312 C 0.22599(8) 0.73873(14) 0.62230(8) 0.0315(3) Uani 1 1 d . . . . .
H31G H 0.1954 0.6674 0.6084 0.038 Uiso 1 1 calc R U . . .
H31H H 0.2190 0.7905 0.5892 0.038 Uiso 1 1 calc R U . . .
H31I H 0.2069 0.7775 0.6502 0.038 Uiso 1 1 calc R U . . .
C313 C 0.34325(9) 0.60045(12) 0.71942(7) 0.0288(3) Uani 1 1 d . . . . .
H31J H 0.3185 0.5261 0.7035 0.035 Uiso 1 1 calc R U . . .
H31K H 0.3163 0.6336 0.7441 0.035 Uiso 1 1 calc R U . . .
H31L H 0.3998 0.5882 0.7427 0.035 Uiso 1 1 calc R U . . .
Si32 Si 0.37241(2) 0.96868(3) 0.63453(2) 0.01992(8) Uani 1 1 d . . . . .
C321 C 0.45991(9) 1.06853(12) 0.65672(7) 0.0285(3) Uani 1 1 d . . . . .
H32D H 0.4500 1.1318 0.6284 0.034 Uiso 1 1 calc R U . . .
H32E H 0.5076 1.0255 0.6581 0.034 Uiso 1 1 calc R U . . .
H32F H 0.4681 1.1007 0.6953 0.034 Uiso 1 1 calc R U . . .
C322 C 0.35204(10) 0.92327(13) 0.55798(6) 0.0292(3) Uani 1 1 d . . . . .
H32G H 0.3408 0.9920 0.5328 0.035 Uiso 1 1 calc R U . . .
H32H H 0.3058 0.8712 0.5452 0.035 Uiso 1 1 calc R U . . .
H32I H 0.3987 0.8828 0.5556 0.035 Uiso 1 1 calc R U . . .
C323 C 0.28468(10) 1.05258(14) 0.63696(8) 0.0358(4) Uani 1 1 d . . . . .
H32J H 0.2963 1.0826 0.6764 0.043 Uiso 1 1 calc R U . . .
H32K H 0.2379 1.0017 0.6262 0.043 Uiso 1 1 calc R U . . .
H32L H 0.2738 1.1175 0.6095 0.043 Uiso 1 1 calc R U . . .
C4 C 0.54627(7) 0.73640(10) 0.71156(5) 0.0138(2) Uani 1 1 d . . . . .
N1 N 0.58648(6) 0.65202(9) 0.74395(5) 0.01522(19) Uani 1 1 d . . . . .
H1 H 0.6144(10) 0.6161(14) 0.7301(8) 0.028(5) Uiso 1 1 d . . . . .
S1 S 0.55057(2) 0.77424(3) 0.64424(2) 0.01733(6) Uani 1 1 d . . . . .
C5 C 0.60868(9) 0.65646(12) 0.63006(6) 0.0226(3) Uani 1 1 d . . . . .
H5A H 0.6630 0.6564 0.6601 0.027 Uiso 1 1 calc R U . . .
H5B H 0.5832 0.5812 0.6320 0.027 Uiso 1 1 calc R U . . .
C51 C 0.61369(9) 0.67120(12) 0.57070(6) 0.0222(3) Uani 1 1 d . . . . .
C52 C 0.54855(10) 0.64968(16) 0.52094(7) 0.0368(4) Uani 1 1 d . . . . .
H52 H 0.4988 0.6296 0.5239 0.044 Uiso 1 1 calc R U . . .
C53 C 0.55516(13) 0.65722(19) 0.46645(8) 0.0477(5) Uani 1 1 d . . . . .
H53 H 0.5098 0.6428 0.4324 0.057 Uiso 1 1 calc R U . . .
C54 C 0.62669(14) 0.68534(17) 0.46165(8) 0.0486(5) Uani 1 1 d . . . . .
H54 H 0.6311 0.6893 0.4244 0.058 Uiso 1 1 calc R U . . .
C55 C 0.69203(13) 0.70783(17) 0.51087(9) 0.0458(5) Uani 1 1 d . . . . .
H55 H 0.7415 0.7279 0.5076 0.055 Uiso 1 1 calc R U . . .
C56 C 0.68562(11) 0.70120(14) 0.56540(8) 0.0320(3) Uani 1 1 d . . . . .
H56 H 0.7308 0.7173 0.5993 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.9582(12) . ?
Al1 C20 2.0053(17) . ?
Al1 C10 2.0087(13) . ?
Al1 C1 2.0206(12) . ?
Al1 C2A 2.034(5) . ?
C10 Si12 1.8691(12) . ?
C10 Si11 1.8710(13) . ?
C10 H10 1.0000 . ?
Si11 C113 1.8725(15) . ?
Si11 C112 1.8738(15) . ?
Si11 C111 1.8818(14) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
Si12 C122 1.8678(17) . ?
Si12 C121 1.8729(15) . ?
Si12 C123 1.8801(16) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C20 Si21 1.865(2) . ?
C20 Si22 1.8884(19) . ?
C20 H20 1.0000 . ?
Si21 C211 1.879(3) . ?
Si21 C213 1.881(2) . ?
Si21 C212 1.882(2) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
C2A Si2A 1.861(5) . ?
C2A Si22 1.867(5) . ?
C2A H2A 0.9600 . ?
Si2A C21A 1.861(6) . ?
Si2A C21C 1.873(6) . ?
Si2A C21B 1.885(6) . ?
C21A H21J 0.9600 . ?
C21A H21K 0.9600 . ?
C21A H21L 0.9600 . ?
C21B H21M 0.9600 . ?
C21B H21N 0.9600 . ?
C21B H21O 0.9600 . ?
C21C H21P 0.9600 . ?
C21C H21Q 0.9600 . ?
C21C H21R 0.9600 . ?
Si22 C221 1.8721(15) . ?
Si22 C223 1.8787(14) . ?
Si22 C222 1.8790(14) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
C1 C2 1.3469(17) . ?
C1 P1 1.8107(13) . ?
C2 C3 1.5294(18) . ?
C2 H2 0.9500 . ?
C3 C31 1.5293(19) . ?
C3 C32 1.535(2) . ?
C3 C33 1.537(2) . ?
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 . ?
P1 C4 1.8384(12) . ?
P1 C30 1.8616(13) . ?
C30 Si31 1.8946(13) . ?
C30 Si32 1.9135(13) . ?
C30 H30 1.0000 . ?
Si31 C313 1.8612(16) . ?
Si31 C311 1.8677(16) . ?
Si31 C312 1.8711(15) . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C312 H31H 0.9800 . ?
C312 H31I 0.9800 . ?
C313 H31J 0.9800 . ?
C313 H31K 0.9800 . ?
C313 H31L 0.9800 . ?
Si32 C322 1.8603(16) . ?
Si32 C321 1.8639(15) . ?
Si32 C323 1.8681(16) . ?
C321 H32D 0.9800 . ?
C321 H32E 0.9800 . ?
C321 H32F 0.9800 . ?
C322 H32G 0.9800 . ?
C322 H32H 0.9800 . ?
C322 H32I 0.9800 . ?
C323 H32J 0.9800 . ?
C323 H32K 0.9800 . ?
C323 H32L 0.9800 . ?
C4 N1 1.2992(15) . ?
C4 S1 1.7417(12) . ?
N1 H1 0.813(17) . ?
S1 C5 1.8208(13) . ?
C5 C51 1.5054(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C51 C52 1.378(2) . ?
C51 C56 1.388(2) . ?
C52 C53 1.391(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(2) . ?
C55 H55 0.9500 . ?
C56 H56 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
N1 Al1 C20 114.50(6) . . ?
N1 Al1 C10 103.76(5) . . ?
C20 Al1 C10 106.57(8) . . ?
N1 Al1 C1 89.17(5) . . ?
C20 Al1 C1 122.00(8) . . ?
C10 Al1 C1 118.41(5) . . ?
N1 Al1 C2A 113.68(14) . . ?
C10 Al1 C2A 122.11(16) . . ?
C1 Al1 C2A 105.03(17) . . ?
Si12 C10 Si11 113.73(7) . . ?
Si12 C10 Al1 118.08(6) . . ?
Si11 C10 Al1 113.56(6) . . ?
Si12 C10 H10 103.0 . . ?
Si11 C10 H10 103.0 . . ?
Al1 C10 H10 103.0 . . ?
C10 Si11 C113 112.78(7) . . ?
C10 Si11 C112 112.40(6) . . ?
C113 Si11 C112 108.79(8) . . ?
C10 Si11 C111 113.92(6) . . ?
C113 Si11 C111 102.86(7) . . ?
C112 Si11 C111 105.39(7) . . ?
Si11 C111 H11A 109.5 . . ?
Si11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
Si11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si11 C112 H11D 109.5 . . ?
Si11 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
Si11 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
Si11 C113 H11G 109.5 . . ?
Si11 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
Si11 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C122 Si12 C10 111.50(7) . . ?
C122 Si12 C121 108.39(8) . . ?
C10 Si12 C121 113.30(6) . . ?
C122 Si12 C123 105.00(8) . . ?
C10 Si12 C123 112.62(6) . . ?
C121 Si12 C123 105.51(7) . . ?
Si12 C121 H12A 109.5 . . ?
Si12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
Si12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Si12 C122 H12D 109.5 . . ?
Si12 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
Si12 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si12 C123 H12G 109.5 . . ?
Si12 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
Si12 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si21 C20 Si22 113.06(10) . . ?
Si21 C20 Al1 112.49(10) . . ?
Si22 C20 Al1 123.41(10) . . ?
Si21 C20 H20 101.2 . . ?
Si22 C20 H20 101.2 . . ?
Al1 C20 H20 101.2 . . ?
C20 Si21 C211 110.69(11) . . ?
C20 Si21 C213 112.87(11) . . ?
C211 Si21 C213 104.75(13) . . ?
C20 Si21 C212 111.85(11) . . ?
C211 Si21 C212 109.11(12) . . ?
C213 Si21 C212 107.24(10) . . ?
Si21 C211 H21A 109.5 . . ?
Si21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
Si21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
Si21 C212 H21D 109.5 . . ?
Si21 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
Si21 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
Si21 C213 H21G 109.5 . . ?
Si21 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
Si21 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
Si2A C2A Si22 111.7(2) . . ?
Si2A C2A Al1 112.3(3) . . ?
Si22 C2A Al1 123.0(2) . . ?
Si2A C2A H2A 102.2 . . ?
Si22 C2A H2A 102.2 . . ?
Al1 C2A H2A 102.2 . . ?
C21A Si2A C2A 113.8(3) . . ?
C21A Si2A C21C 106.1(3) . . ?
C2A Si2A C21C 111.0(3) . . ?
C21A Si2A C21B 106.3(3) . . ?
C2A Si2A C21B 112.9(3) . . ?
C21C Si2A C21B 106.2(3) . . ?
Si2A C21A H21J 109.5 . . ?
Si2A C21A H21K 109.5 . . ?
H21J C21A H21K 109.5 . . ?
Si2A C21A H21L 109.5 . . ?
H21J C21A H21L 109.5 . . ?
H21K C21A H21L 109.5 . . ?
Si2A C21B H21M 109.5 . . ?
Si2A C21B H21N 109.5 . . ?
H21M C21B H21N 109.5 . . ?
Si2A C21B H21O 109.5 . . ?
H21M C21B H21O 109.5 . . ?
H21N C21B H21O 109.5 . . ?
Si2A C21C H21P 109.5 . . ?
Si2A C21C H21Q 109.5 . . ?
H21P C21C H21Q 109.5 . . ?
Si2A C21C H21R 109.5 . . ?
H21P C21C H21R 109.5 . . ?
H21Q C21C H21R 109.5 . . ?
C2A Si22 C221 101.15(18) . . ?
C2A Si22 C223 113.20(14) . . ?
C221 Si22 C223 105.63(7) . . ?
C2A Si22 C222 122.31(17) . . ?
C221 Si22 C222 106.92(6) . . ?
C223 Si22 C222 106.20(6) . . ?
C221 Si22 C20 117.09(8) . . ?
C223 Si22 C20 114.42(7) . . ?
C222 Si22 C20 105.88(8) . . ?
Si22 C221 H22A 109.5 . . ?
Si22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
Si22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
Si22 C222 H22D 109.5 . . ?
Si22 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
Si22 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
Si22 C223 H22G 109.5 . . ?
Si22 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
Si22 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C2 C1 P1 126.21(10) . . ?
C2 C1 Al1 120.98(10) . . ?
P1 C1 Al1 111.73(6) . . ?
C1 C2 C3 134.87(12) . . ?
C1 C2 H2 112.6 . . ?
C3 C2 H2 112.6 . . ?
C31 C3 C2 113.38(11) . . ?
C31 C3 C32 110.51(13) . . ?
C2 C3 C32 109.62(12) . . ?
C31 C3 C33 107.64(13) . . ?
C2 C3 C33 107.46(12) . . ?
C32 C3 C33 108.04(13) . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 H32A 109.5 . . ?
C3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 P1 C4 97.33(5) . . ?
C1 P1 C30 113.96(6) . . ?
C4 P1 C30 104.14(6) . . ?
P1 C30 Si31 121.06(6) . . ?
P1 C30 Si32 112.30(6) . . ?
Si31 C30 Si32 117.05(7) . . ?
P1 C30 H30 100.4 . . ?
Si31 C30 H30 100.4 . . ?
Si32 C30 H30 100.4 . . ?
C313 Si31 C311 107.82(7) . . ?
C313 Si31 C312 107.54(7) . . ?
C311 Si31 C312 108.41(8) . . ?
C313 Si31 C30 110.34(7) . . ?
C311 Si31 C30 114.64(6) . . ?
C312 Si31 C30 107.86(6) . . ?
Si31 C311 H31D 109.5 . . ?
Si31 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
Si31 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
Si31 C312 H31G 109.5 . . ?
Si31 C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
Si31 C312 H31I 109.5 . . ?
H31G C312 H31I 109.5 . . ?
H31H C312 H31I 109.5 . . ?
Si31 C313 H31J 109.5 . . ?
Si31 C313 H31K 109.5 . . ?
H31J C313 H31K 109.5 . . ?
Si31 C313 H31L 109.5 . . ?
H31J C313 H31L 109.5 . . ?
H31K C313 H31L 109.5 . . ?
C322 Si32 C321 107.94(8) . . ?
C322 Si32 C323 108.50(8) . . ?
C321 Si32 C323 107.66(8) . . ?
C322 Si32 C30 113.75(6) . . ?
C321 Si32 C30 110.95(6) . . ?
C323 Si32 C30 107.84(7) . . ?
Si32 C321 H32D 109.5 . . ?
Si32 C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
Si32 C321 H32F 109.5 . . ?
H32D C321 H32F 109.5 . . ?
H32E C321 H32F 109.5 . . ?
Si32 C322 H32G 109.5 . . ?
Si32 C322 H32H 109.5 . . ?
H32G C322 H32H 109.5 . . ?
Si32 C322 H32I 109.5 . . ?
H32G C322 H32I 109.5 . . ?
H32H C322 H32I 109.5 . . ?
Si32 C323 H32J 109.5 . . ?
Si32 C323 H32K 109.5 . . ?
H32J C323 H32K 109.5 . . ?
Si32 C323 H32L 109.5 . . ?
H32J C323 H32L 109.5 . . ?
H32K C323 H32L 109.5 . . ?
N1 C4 S1 124.45(9) . . ?
N1 C4 P1 119.03(9) . . ?
S1 C4 P1 115.73(6) . . ?
C4 N1 Al1 120.05(9) . . ?
C4 N1 H1 114.5(12) . . ?
Al1 N1 H1 124.8(12) . . ?
C4 S1 C5 102.75(6) . . ?
C51 C5 S1 109.92(9) . . ?
C51 C5 H5A 109.7 . . ?
S1 C5 H5A 109.7 . . ?
C51 C5 H5B 109.7 . . ?
S1 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C52 C51 C56 118.85(15) . . ?
C52 C51 C5 120.92(14) . . ?
C56 C51 C5 120.15(14) . . ?
C51 C52 C53 120.38(17) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 120.39(19) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.87(17) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 119.97(18) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.53(18) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si12 C10 Si11 C113 75.20(9) . . . . ?
Al1 C10 Si11 C113 -145.99(7) . . . . ?
Si12 C10 Si11 C112 -48.24(10) . . . . ?
Al1 C10 Si11 C112 90.58(8) . . . . ?
Si12 C10 Si11 C111 -168.03(7) . . . . ?
Al1 C10 Si11 C111 -29.22(9) . . . . ?
Si11 C10 Si12 C122 -158.11(8) . . . . ?
Al1 C10 Si12 C122 65.06(10) . . . . ?
Si11 C10 Si12 C121 79.29(9) . . . . ?
Al1 C10 Si12 C121 -57.54(9) . . . . ?
Si11 C10 Si12 C123 -40.37(10) . . . . ?
Al1 C10 Si12 C123 -177.21(7) . . . . ?
Si22 C20 Si21 C211 168.82(12) . . . . ?
Al1 C20 Si21 C211 -45.70(19) . . . . ?
Si22 C20 Si21 C213 51.77(18) . . . . ?
Al1 C20 Si21 C213 -162.75(11) . . . . ?
Si22 C20 Si21 C212 -69.27(14) . . . . ?
Al1 C20 Si21 C212 76.21(13) . . . . ?
Si22 C2A Si2A C21A 69.8(4) . . . . ?
Al1 C2A Si2A C21A -72.9(3) . . . . ?
Si22 C2A Si2A C21C -170.6(3) . . . . ?
Al1 C2A Si2A C21C 46.7(5) . . . . ?
Si22 C2A Si2A C21B -51.5(5) . . . . ?
Al1 C2A Si2A C21B 165.8(3) . . . . ?
Si2A C2A Si22 C221 82.8(3) . . . . ?
Al1 C2A Si22 C221 -139.1(3) . . . . ?
Si2A C2A Si22 C223 -164.6(2) . . . . ?
Al1 C2A Si22 C223 -26.6(4) . . . . ?
Si2A C2A Si22 C222 -35.6(4) . . . . ?
Al1 C2A Si22 C222 102.5(3) . . . . ?
Si21 C20 Si22 C221 32.47(16) . . . . ?
Al1 C20 Si22 C221 -108.69(12) . . . . ?
Si21 C20 Si22 C223 156.83(10) . . . . ?
Al1 C20 Si22 C223 15.68(16) . . . . ?
Si21 C20 Si22 C222 -86.57(13) . . . . ?
Al1 C20 Si22 C222 132.28(12) . . . . ?
P1 C1 C2 C3 4.8(2) . . . . ?
Al1 C1 C2 C3 171.95(13) . . . . ?
C1 C2 C3 C31 -34.4(2) . . . . ?
C1 C2 C3 C32 89.64(19) . . . . ?
C1 C2 C3 C33 -153.19(17) . . . . ?
C2 C1 P1 C4 -175.91(12) . . . . ?
Al1 C1 P1 C4 15.98(7) . . . . ?
C2 C1 P1 C30 -66.84(13) . . . . ?
Al1 C1 P1 C30 125.05(6) . . . . ?
C1 P1 C30 Si31 -56.16(9) . . . . ?
C4 P1 C30 Si31 48.67(9) . . . . ?
C1 P1 C30 Si32 158.68(6) . . . . ?
C4 P1 C30 Si32 -96.49(7) . . . . ?
P1 C30 Si31 C313 47.50(10) . . . . ?
Si32 C30 Si31 C313 -168.90(7) . . . . ?
P1 C30 Si31 C311 -74.45(10) . . . . ?
Si32 C30 Si31 C311 69.15(9) . . . . ?
P1 C30 Si31 C312 164.71(8) . . . . ?
Si32 C30 Si31 C312 -51.70(9) . . . . ?
C1 P1 C4 N1 -11.23(11) . . . . ?
C30 P1 C4 N1 -128.28(10) . . . . ?
C1 P1 C4 S1 178.45(7) . . . . ?
C30 P1 C4 S1 61.40(8) . . . . ?
S1 C4 N1 Al1 170.51(6) . . . . ?
P1 C4 N1 Al1 1.09(13) . . . . ?
N1 C4 S1 C5 8.50(13) . . . . ?
P1 C4 S1 C5 178.23(7) . . . . ?
C4 S1 C5 C51 176.18(10) . . . . ?
S1 C5 C51 C52 -73.23(16) . . . . ?
S1 C5 C51 C56 110.04(13) . . . . ?
C56 C51 C52 C53 0.4(2) . . . . ?
C5 C51 C52 C53 -176.34(15) . . . . ?
C51 C52 C53 C54 0.5(3) . . . . ?
C52 C53 C54 C55 -0.9(3) . . . . ?
C53 C54 C55 C56 0.5(3) . . . . ?
C52 C51 C56 C55 -0.9(2) . . . . ?
C5 C51 C56 C55 175.92(15) . . . . ?
C54 C55 C56 C51 0.4(3) . . . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.054

