#------------------------------------------------------------------------------
#$Date: 2015-07-11 01:22:10 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143679 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/54/7035458.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7035458
loop_
_publ_author_name
'Klöcker, Hans'
'Roters, Steffi'
'Hepp, Alexander'
'Uhl, Werner'
_publ_section_title
;
 Alkynyl functionalized Al/P-based frustrated Lewis pairs - aluminium
 alkynide elimination and evidence for the formation of 3H-phosphaallenes
 [R-P[double bond, length as m-dash]C[double bond, length as
 m-dash]C(H)-(t)Bu].
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12670
_journal_page_last               12679
_journal_paper_doi               10.1039/c5dt01607j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C38 H75 Al P Si4'
_chemical_formula_weight         702.29
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                96.6550(10)
_cell_angle_beta                 94.5070(10)
_cell_angle_gamma                110.3820(10)
_cell_formula_units_Z            2
_cell_length_a                   10.15150(10)
_cell_length_b                   11.79550(10)
_cell_length_c                   21.0988(2)
_cell_measurement_reflns_used    8934
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      72.637
_cell_measurement_theta_min      4.046
_cell_volume                     2333.01(4)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_laue_measured_fraction_full 0.875
_diffrn_reflns_laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13389
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.989
_diffrn_reflns_theta_min         2.126
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7379
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0825P)²+0.7862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6747
_reflns_number_total             7379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01607j1.cif
_cod_data_source_block           sad1
_cod_depositor_comments
'Adding full bibliography for 7035458--7035461.cif.'
_cod_database_code               7035458
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.898
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.38793(4) 0.41455(4) 0.15832(2) 0.02439(13) Uani 1 1 d . . . . .
C1 C 0.44607(19) 0.55393(16) 0.12012(8) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.5632(2) 0.57281(19) 0.08585(9) 0.0347(4) Uani 1 1 d . . . . .
C111 C 0.6473(2) 0.4889(2) 0.08202(11) 0.0447(5) Uani 1 1 d . . . . .
H11A H 0.6830 0.4876 0.0412 0.054 Uiso 1 1 calc R U . . .
H11B H 0.5871 0.4077 0.0864 0.054 Uiso 1 1 calc R U . . .
H11C H 0.7252 0.5183 0.1160 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6064(2) 0.6734(2) 0.05353(11) 0.0445(5) Uani 1 1 d . . . . .
H12 H 0.6862 0.6858 0.0300 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5378(2) 0.7559(2) 0.05432(11) 0.0452(5) Uani 1 1 d . . . . .
C131 C 0.5858(3) 0.8643(3) 0.01834(17) 0.0760(9) Uani 1 1 d . . . . .
H13A H 0.6701 0.8665 0.0000 0.091 Uiso 1 1 calc R U . . .
H13B H 0.6053 0.9385 0.0476 0.091 Uiso 1 1 calc R U . . .
H13C H 0.5125 0.8565 -0.0153 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4228(2) 0.73694(18) 0.08837(10) 0.0370(4) Uani 1 1 d . . . . .
H14 H 0.3749 0.7943 0.0894 0.044 Uiso 1 1 calc R U . . .
C15 C 0.37452(19) 0.63749(17) 0.12109(8) 0.0291(4) Uani 1 1 d . . . . .
C151 C 0.2468(2) 0.62404(18) 0.15592(9) 0.0338(4) Uani 1 1 d . . . . .
H15A H 0.2372 0.7022 0.1651 0.041 Uiso 1 1 calc R U . . .
H15B H 0.2586 0.5938 0.1955 0.041 Uiso 1 1 calc R U . . .
H15C H 0.1633 0.5676 0.1294 0.041 Uiso 1 1 calc R U . . .
C2 C 0.35637(18) 0.44437(15) 0.24099(8) 0.0241(4) Uani 1 1 d . . . . .
C21 C 0.43751(18) 0.52728(16) 0.29125(8) 0.0263(4) Uani 1 1 d . . . . .
H21 H 0.3975 0.5172 0.3309 0.032 Uiso 1 1 calc R U . . .
C22 C 0.57947(19) 0.63377(17) 0.29861(9) 0.0301(4) Uani 1 1 d . . . . .
C221 C 0.6852(2) 0.6008(2) 0.25980(10) 0.0402(5) Uani 1 1 d . . . . .
H22A H 0.6944 0.5273 0.2714 0.048 Uiso 1 1 calc R U . . .
H22B H 0.7757 0.6663 0.2689 0.048 Uiso 1 1 calc R U . . .
H22C H 0.6520 0.5880 0.2147 0.048 Uiso 1 1 calc R U . . .
C222 C 0.5582(2) 0.74787(18) 0.27889(11) 0.0425(5) Uani 1 1 d . . . . .
H22D H 0.5281 0.7340 0.2335 0.051 Uiso 1 1 calc R U . . .
H22E H 0.6459 0.8165 0.2890 0.051 Uiso 1 1 calc R U . . .
H22F H 0.4874 0.7646 0.3018 0.051 Uiso 1 1 calc R U . . .
C223 C 0.6399(2) 0.6626(2) 0.37005(10) 0.0413(5) Uani 1 1 d . . . . .
H22G H 0.5783 0.6899 0.3948 0.050 Uiso 1 1 calc R U . . .
H22H H 0.7322 0.7256 0.3759 0.050 Uiso 1 1 calc R U . . .
H22I H 0.6471 0.5902 0.3841 0.050 Uiso 1 1 calc R U . . .
C3 C 0.21102(19) 0.34967(16) 0.11893(9) 0.0279(4) Uani 1 1 d . . . . .
C31 C 0.1003(2) 0.30572(17) 0.08454(9) 0.0316(4) Uani 1 1 d . . . . .
C32 C -0.0327(2) 0.25751(19) 0.03956(10) 0.0371(4) Uani 1 1 d . . . . .
C321 C -0.0066(3) 0.3199(3) -0.02015(12) 0.0552(6) Uani 1 1 d . . . . .
H32A H 0.0258 0.4070 -0.0077 0.066 Uiso 1 1 calc R U . . .
H32B H -0.0931 0.2931 -0.0491 0.066 Uiso 1 1 calc R U . . .
H32C H 0.0640 0.2988 -0.0412 0.066 Uiso 1 1 calc R U . . .
C322 C -0.1501(3) 0.2845(4) 0.07128(13) 0.0728(9) Uani 1 1 d . . . . .
H32D H -0.1693 0.2415 0.1075 0.087 Uiso 1 1 calc R U . . .
H32E H -0.2343 0.2580 0.0408 0.087 Uiso 1 1 calc R U . . .
H32F H -0.1210 0.3708 0.0856 0.087 Uiso 1 1 calc R U . . .
C323 C -0.0703(3) 0.1205(2) 0.01859(14) 0.0681(8) Uani 1 1 d . . . . .
H32G H 0.0060 0.1071 -0.0012 0.082 Uiso 1 1 calc R U . . .
H32H H -0.1550 0.0892 -0.0117 0.082 Uiso 1 1 calc R U . . .
H32I H -0.0857 0.0792 0.0555 0.082 Uiso 1 1 calc R U . . .
Al1 Al 0.21446(5) 0.30817(4) 0.27250(2) 0.02426(14) Uani 1 1 d . . . . .
C4 C 0.1159(2) 0.34628(18) 0.34323(9) 0.0308(4) Uani 1 1 d . . . . .
H4 H 0.0352 0.2718 0.3395 0.037 Uiso 1 1 calc R U . . .
Si1 Si 0.02921(6) 0.45932(5) 0.32888(3) 0.03757(15) Uani 1 1 d . . . . .
C41 C -0.0597(2) 0.4209(2) 0.24392(10) 0.0474(5) Uani 1 1 d . . . . .
H41A H -0.1351 0.3425 0.2382 0.057 Uiso 1 1 calc R U . . .
H41B H 0.0081 0.4182 0.2151 0.057 Uiso 1 1 calc R U . . .
H41C H -0.0976 0.4822 0.2349 0.057 Uiso 1 1 calc R U . . .
C42 C 0.1527(3) 0.6227(2) 0.34000(13) 0.0535(6) Uani 1 1 d . . . . .
H42A H 0.1011 0.6733 0.3283 0.064 Uiso 1 1 calc R U . . .
H42B H 0.2264 0.6301 0.3132 0.064 Uiso 1 1 calc R U . . .
H42C H 0.1938 0.6485 0.3842 0.064 Uiso 1 1 calc R U . . .
C43 C -0.1090(3) 0.4491(3) 0.38394(12) 0.0597(7) Uani 1 1 d . . . . .
H43A H -0.1820 0.3693 0.3744 0.072 Uiso 1 1 calc R U . . .
H43B H -0.1495 0.5101 0.3778 0.072 Uiso 1 1 calc R U . . .
H43C H -0.0665 0.4626 0.4278 0.072 Uiso 1 1 calc R U . . .
Si2 Si 0.20357(6) 0.35553(5) 0.42620(2) 0.03611(15) Uani 1 1 d . . . . .
C44 C 0.0703(3) 0.2706(2) 0.47656(11) 0.0549(6) Uani 1 1 d . . . . .
H44A H 0.1157 0.2785 0.5194 0.066 Uiso 1 1 calc R U . . .
H44B H 0.0301 0.1857 0.4581 0.066 Uiso 1 1 calc R U . . .
H44C H -0.0034 0.3040 0.4781 0.066 Uiso 1 1 calc R U . . .
C45 C 0.2942(3) 0.5148(2) 0.46915(10) 0.0496(6) Uani 1 1 d . . . . .
H45A H 0.2256 0.5529 0.4751 0.059 Uiso 1 1 calc R U . . .
H45B H 0.3633 0.5605 0.4442 0.059 Uiso 1 1 calc R U . . .
H45C H 0.3403 0.5130 0.5103 0.059 Uiso 1 1 calc R U . . .
C46 C 0.3413(3) 0.2841(3) 0.42260(12) 0.0552(6) Uani 1 1 d . . . . .
H46A H 0.3797 0.2831 0.4655 0.066 Uiso 1 1 calc R U . . .
H46B H 0.4158 0.3308 0.4003 0.066 Uiso 1 1 calc R U . . .
H46C H 0.2992 0.2019 0.4001 0.066 Uiso 1 1 calc R U . . .
C5 C 0.1859(2) 0.14131(16) 0.23264(9) 0.0311(4) Uani 1 1 d . . . . .
H5 H 0.1727 0.1479 0.1879 0.037 Uiso 1 1 calc R U . . .
Si3 Si 0.01431(6) 0.01865(5) 0.24029(3) 0.04034(16) Uani 1 1 d . . . . .
C51 C -0.1387(3) 0.0676(3) 0.21916(14) 0.0618(7) Uani 1 1 d . . . . .
H51A H -0.1379 0.1316 0.2519 0.074 Uiso 1 1 calc R U . . .
H51B H -0.2258 -0.0009 0.2162 0.074 Uiso 1 1 calc R U . . .
H51C H -0.1305 0.0972 0.1786 0.074 Uiso 1 1 calc R U . . .
C52 C 0.0037(3) -0.0210(2) 0.32370(11) 0.0504(6) Uani 1 1 d . . . . .
H52A H 0.0733 -0.0562 0.3340 0.060 Uiso 1 1 calc R U . . .
H52B H -0.0891 -0.0789 0.3260 0.060 Uiso 1 1 calc R U . . .
H52C H 0.0212 0.0517 0.3538 0.060 Uiso 1 1 calc R U . . .
C53 C -0.0182(3) -0.1235(2) 0.18195(13) 0.0678(8) Uani 1 1 d . . . . .
H53A H -0.0098 -0.1032 0.1393 0.081 Uiso 1 1 calc R U . . .
H53B H -0.1118 -0.1809 0.1832 0.081 Uiso 1 1 calc R U . . .
H53C H 0.0503 -0.1593 0.1934 0.081 Uiso 1 1 calc R U . . .
Si4 Si 0.34682(6) 0.09669(5) 0.23658(3) 0.03873(16) Uani 1 1 d . . . . .
C54 C 0.5176(2) 0.2250(2) 0.26777(13) 0.0488(5) Uani 1 1 d . . . . .
H54A H 0.5937 0.1944 0.2687 0.059 Uiso 1 1 calc R U . . .
H54B H 0.5126 0.2601 0.3105 0.059 Uiso 1 1 calc R U . . .
H54C H 0.5343 0.2865 0.2402 0.059 Uiso 1 1 calc R U . . .
C55 C 0.3361(3) -0.0242(2) 0.28847(16) 0.0659(7) Uani 1 1 d . . . . .
H55A H 0.2500 -0.0933 0.2746 0.079 Uiso 1 1 calc R U . . .
H55B H 0.3368 0.0083 0.3324 0.079 Uiso 1 1 calc R U . . .
H55C H 0.4158 -0.0494 0.2849 0.079 Uiso 1 1 calc R U . . .
C56 C 0.3658(4) 0.0369(3) 0.15332(14) 0.0722(8) Uani 1 1 d . . . . .
H56A H 0.4499 0.0170 0.1541 0.087 Uiso 1 1 calc R U . . .
H56B H 0.3727 0.0981 0.1262 0.087 Uiso 1 1 calc R U . . .
H56C H 0.2847 -0.0353 0.1368 0.087 Uiso 1 1 calc R U . . .
C01 C 0.7007(10) 0.0635(10) 0.4026(5) 0.195(4) Uani 0.712(7) 1 d D U P A 1
H01A H 0.7676 0.1369 0.3918 0.195 Uiso 0.712(7) 1 calc R U P A 1
H01B H 0.6297 0.0230 0.3663 0.195 Uiso 0.712(7) 1 calc R U P A 1
H01C H 0.7490 0.0102 0.4137 0.195 Uiso 0.712(7) 1 calc R U P A 1
C02 C 0.6314(10) 0.0958(8) 0.4590(6) 0.167(4) Uani 0.712(7) 1 d D U P A 1
H02A H 0.5835 0.1501 0.4491 0.167 Uiso 0.712(7) 1 calc R U P A 1
H02B H 0.7002 0.1341 0.4962 0.167 Uiso 0.712(7) 1 calc R U P A 1
C03 C 0.5195(11) -0.0342(9) 0.4709(4) 0.195(4) Uani 0.712(7) 1 d D U P A 1
H03A H 0.4430 -0.0720 0.4366 0.195 Uiso 0.712(7) 1 calc R U P A 1
H03B H 0.5629 -0.0908 0.4821 0.195 Uiso 0.712(7) 1 calc R U P A 1
C04 C 0.5800(9) 0.027(2) 0.5136(13) 0.205(10) Uiso 0.288(7) 1 d D U P A 2
H04A H 0.6077 0.1132 0.5275 0.205 Uiso 0.288(7) 1 calc R U P A 2
H04B H 0.5945 -0.0103 0.5504 0.205 Uiso 0.288(7) 1 calc R U P A 2
C05 C 0.673(3) 0.005(3) 0.4637(12) 0.218(9) Uiso 0.288(7) 1 d D U P A 2
H05A H 0.7142 0.0773 0.4448 0.218 Uiso 0.288(7) 1 calc R U P A 2
H05B H 0.6175 -0.0604 0.4301 0.218 Uiso 0.288(7) 1 calc R U P A 2
C06 C 0.7920(17) -0.030(3) 0.4975(14) 0.218(9) Uiso 0.288(7) 1 d D U P A 2
H06A H 0.8526 -0.0421 0.4669 0.218 Uiso 0.288(7) 1 calc R U P A 2
H06B H 0.7505 -0.1033 0.5153 0.218 Uiso 0.288(7) 1 calc R U P A 2
H06C H 0.8467 0.0356 0.5314 0.218 Uiso 0.288(7) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C3 P1 C2 100.63(8) . .
C3 P1 C1 97.89(8) . .
C2 P1 C1 112.95(8) . .
C11 C1 C15 119.31(17) . .
C11 C1 P1 117.35(14) . .
C15 C1 P1 123.25(14) . .
C12 C11 C1 119.35(19) . .
C12 C11 C111 117.24(19) . .
C1 C11 C111 123.41(18) . .
C11 C111 H11A 109.5 . .
C11 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C11 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C13 C12 C11 121.9(2) . .
C13 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C12 C13 C14 118.43(19) . .
C12 C13 C131 121.0(2) . .
C14 C13 C131 120.5(2) . .
C13 C131 H13A 109.5 . .
C13 C131 H13B 109.5 . .
H13A C131 H13B 109.5 . .
C13 C131 H13C 109.5 . .
H13A C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
C13 C14 C15 122.10(19) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C14 C15 C1 118.92(18) . .
C14 C15 C151 117.95(17) . .
C1 C15 C151 123.13(16) . .
C15 C151 H15A 109.5 . .
C15 C151 H15B 109.5 . .
H15A C151 H15B 109.5 . .
C15 C151 H15C 109.5 . .
H15A C151 H15C 109.5 . .
H15B C151 H15C 109.5 . .
C21 C2 P1 131.14(14) . .
C21 C2 Al1 109.83(13) . .
P1 C2 Al1 115.95(9) . .
C2 C21 C22 133.76(17) . .
C2 C21 H21 113.1 . .
C22 C21 H21 113.1 . .
C221 C22 C21 111.70(15) . .
C221 C22 C222 110.44(17) . .
C21 C22 C222 110.48(15) . .
C221 C22 C223 108.40(16) . .
C21 C22 C223 107.42(16) . .
C222 C22 C223 108.28(16) . .
C22 C221 H22A 109.5 . .
C22 C221 H22B 109.5 . .
H22A C221 H22B 109.5 . .
C22 C221 H22C 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
C22 C222 H22D 109.5 . .
C22 C222 H22E 109.5 . .
H22D C222 H22E 109.5 . .
C22 C222 H22F 109.5 . .
H22D C222 H22F 109.5 . .
H22E C222 H22F 109.5 . .
C22 C223 H22G 109.5 . .
C22 C223 H22H 109.5 . .
H22G C223 H22H 109.5 . .
C22 C223 H22I 109.5 . .
H22G C223 H22I 109.5 . .
H22H C223 H22I 109.5 . .
C31 C3 P1 170.79(17) . .
C3 C31 C32 176.4(2) . .
C31 C32 C322 109.98(17) . .
C31 C32 C323 109.06(18) . .
C322 C32 C323 111.8(2) . .
C31 C32 C321 108.11(17) . .
C322 C32 C321 110.0(2) . .
C323 C32 C321 107.8(2) . .
C32 C321 H32A 109.5 . .
C32 C321 H32B 109.5 . .
H32A C321 H32B 109.5 . .
C32 C321 H32C 109.5 . .
H32A C321 H32C 109.5 . .
H32B C321 H32C 109.5 . .
C32 C322 H32D 109.5 . .
C32 C322 H32E 109.5 . .
H32D C322 H32E 109.5 . .
C32 C322 H32F 109.5 . .
H32D C322 H32F 109.5 . .
H32E C322 H32F 109.5 . .
C32 C323 H32G 109.5 . .
C32 C323 H32H 109.5 . .
H32G C323 H32H 109.5 . .
C32 C323 H32I 109.5 . .
H32G C323 H32I 109.5 . .
H32H C323 H32I 109.5 . .
C4 Al1 C5 123.88(8) . .
C4 Al1 C2 118.55(8) . .
C5 Al1 C2 117.53(8) . .
Si2 C4 Si1 118.43(10) . .
Si2 C4 Al1 115.76(10) . .
Si1 C4 Al1 114.07(10) . .
Si2 C4 H4 101.6 . .
Si1 C4 H4 101.6 . .
Al1 C4 H4 101.6 . .
C43 Si1 C41 108.28(11) . .
C43 Si1 C42 107.76(13) . .
C41 Si1 C42 106.84(12) . .
C43 Si1 C4 110.00(11) . .
C41 Si1 C4 108.76(9) . .
C42 Si1 C4 114.98(10) . .
Si1 C41 H41A 109.5 . .
Si1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
Si1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
Si1 C42 H42A 109.5 . .
Si1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Si1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
Si1 C43 H43A 109.5 . .
Si1 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
Si1 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 Si2 C44 107.81(11) . .
C45 Si2 C46 106.68(12) . .
C44 Si2 C46 107.81(13) . .
C45 Si2 C4 113.84(10) . .
C44 Si2 C4 110.21(10) . .
C46 Si2 C4 110.26(10) . .
Si2 C44 H44A 109.5 . .
Si2 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
Si2 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
Si2 C45 H45A 109.5 . .
Si2 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
Si2 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
Si2 C46 H46A 109.5 . .
Si2 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
Si2 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
Si3 C5 Si4 116.18(10) . .
Si3 C5 Al1 116.96(10) . .
Si4 C5 Al1 116.31(10) . .
Si3 C5 H5 100.9 . .
Si4 C5 H5 100.9 . .
Al1 C5 H5 100.9 . .
C5 Si3 C53 111.44(11) . .
C5 Si3 C52 112.79(10) . .
C53 Si3 C52 109.16(12) . .
C5 Si3 C51 110.66(10) . .
C53 Si3 C51 105.07(14) . .
C52 Si3 C51 107.36(13) . .
Si3 C51 H51A 109.5 . .
Si3 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
Si3 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
Si3 C52 H52A 109.5 . .
Si3 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
Si3 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
Si3 C53 H53A 109.5 . .
Si3 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
Si3 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C56 Si4 C54 106.21(14) . .
C56 Si4 C55 108.35(15) . .
C54 Si4 C55 105.48(13) . .
C56 Si4 C5 108.28(12) . .
C54 Si4 C5 114.84(9) . .
C55 Si4 C5 113.28(11) . .
Si4 C54 H54A 109.5 . .
Si4 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
Si4 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
Si4 C55 H55A 109.5 . .
Si4 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
Si4 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
Si4 C56 H56A 109.5 . .
Si4 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
Si4 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C02 C01 H01A 109.5 . .
C02 C01 H01B 109.5 . .
H01A C01 H01B 109.5 . .
C02 C01 H01C 109.5 . .
H01A C01 H01C 109.5 . .
H01B C01 H01C 109.5 . .
C01 C02 C03 104.5(6) . .
C01 C02 H02A 110.9 . .
C03 C02 H02A 110.9 . .
C01 C02 H02B 110.9 . .
C03 C02 H02B 110.9 . .
H02A C02 H02B 108.9 . .
C03 C03 C02 88.7(9) 2_656 .
C03 C03 H03A 113.9 2_656 .
C02 C03 H03A 113.9 . .
C03 C03 H03B 113.9 2_656 .
C02 C03 H03B 113.9 . .
H03A C03 H03B 111.1 . .
C05 C04 C04 112(2) . 2_656
C05 C04 H04A 109.2 . .
C04 C04 H04A 109.2 2_656 .
C05 C04 H04B 109.2 . .
C04 C04 H04B 109.2 2_656 .
H04A C04 H04B 107.9 . .
C04 C05 C06 108.6(9) . .
C04 C05 H05A 110.0 . .
C06 C05 H05A 110.0 . .
C04 C05 H05B 110.0 . .
C06 C05 H05B 110.0 . .
H05A C05 H05B 108.3 . .
C05 C06 H06A 109.5 . .
C05 C06 H06B 109.5 . .
H06A C06 H06B 109.5 . .
C05 C06 H06C 109.5 . .
H06A C06 H06C 109.5 . .
H06B C06 H06C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C3 1.7783(18) .
P1 C2 1.8146(17) .
P1 C1 1.8457(18) .
C1 C11 1.405(3) .
C1 C15 1.413(3) .
C11 C12 1.392(3) .
C11 C111 1.515(3) .
C111 H11A 0.9599 .
C111 H11B 0.9599 .
C111 H11C 0.9599 .
C12 C13 1.379(3) .
C12 H12 0.9600 .
C13 C14 1.384(3) .
C13 C131 1.516(3) .
C131 H13A 0.9599 .
C131 H13B 0.9599 .
C131 H13C 0.9599 .
C14 C15 1.391(3) .
C14 H14 0.9600 .
C15 C151 1.510(3) .
C151 H15A 0.9599 .
C151 H15B 0.9599 .
C151 H15C 0.9599 .
C2 C21 1.349(2) .
C2 Al1 1.9709(18) .
C21 C22 1.529(2) .
C21 H21 0.9600 .
C22 C221 1.526(3) .
C22 C222 1.533(3) .
C22 C223 1.534(3) .
C221 H22A 0.9599 .
C221 H22B 0.9599 .
C221 H22C 0.9599 .
C222 H22D 0.9599 .
C222 H22E 0.9599 .
C222 H22F 0.9599 .
C223 H22G 0.9599 .
C223 H22H 0.9599 .
C223 H22I 0.9599 .
C3 C31 1.199(3) .
C31 C32 1.478(3) .
C32 C322 1.520(3) .
C32 C323 1.526(3) .
C32 C321 1.527(3) .
C321 H32A 0.9599 .
C321 H32B 0.9599 .
C321 H32C 0.9599 .
C322 H32D 0.9599 .
C322 H32E 0.9599 .
C322 H32F 0.9599 .
C323 H32G 0.9599 .
C323 H32H 0.9599 .
C323 H32I 0.9599 .
Al1 C4 1.9554(18) .
Al1 C5 1.9610(18) .
C4 Si2 1.8741(19) .
C4 Si1 1.874(2) .
C4 H4 0.9600 .
Si1 C43 1.872(2) .
Si1 C41 1.872(2) .
Si1 C42 1.873(3) .
C41 H41A 0.9599 .
C41 H41B 0.9599 .
C41 H41C 0.9599 .
C42 H42A 0.9599 .
C42 H42B 0.9599 .
C42 H42C 0.9599 .
C43 H43A 0.9599 .
C43 H43B 0.9599 .
C43 H43C 0.9599 .
Si2 C45 1.862(2) .
Si2 C44 1.869(2) .
Si2 C46 1.869(2) .
C44 H44A 0.9599 .
C44 H44B 0.9599 .
C44 H44C 0.9599 .
C45 H45A 0.9599 .
C45 H45B 0.9599 .
C45 H45C 0.9599 .
C46 H46A 0.9599 .
C46 H46B 0.9599 .
C46 H46C 0.9599 .
C5 Si3 1.8695(19) .
C5 Si4 1.882(2) .
C5 H5 0.9600 .
Si3 C53 1.873(3) .
Si3 C52 1.874(2) .
Si3 C51 1.876(3) .
C51 H51A 0.9599 .
C51 H51B 0.9599 .
C51 H51C 0.9599 .
C52 H52A 0.9599 .
C52 H52B 0.9599 .
C52 H52C 0.9599 .
C53 H53A 0.9599 .
C53 H53B 0.9599 .
C53 H53C 0.9599 .
Si4 C56 1.866(3) .
Si4 C54 1.869(2) .
Si4 C55 1.875(3) .
C54 H54A 0.9599 .
C54 H54B 0.9599 .
C54 H54C 0.9599 .
C55 H55A 0.9599 .
C55 H55B 0.9599 .
C55 H55C 0.9599 .
C56 H56A 0.9599 .
C56 H56B 0.9599 .
C56 H56C 0.9599 .
C01 C02 1.506(7) .
C01 H01A 0.9600 .
C01 H01B 0.9600 .
C01 H01C 0.9600 .
C02 C03 1.620(8) .
C02 H02A 0.9600 .
C02 H02B 0.9600 .
C03 C03 1.545(9) 2_656
C03 H03A 0.9600 .
C03 H03B 0.9600 .
C04 C05 1.530(9) .
C04 C04 1.556(10) 2_656
C04 H04A 0.9600 .
C04 H04B 0.9600 .
C05 C06 1.548(9) .
C05 H05A 0.9600 .
C05 H05B 0.9600 .
C06 H06A 0.9600 .
C06 H06B 0.9600 .
C06 H06C 0.9600 .
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_4
C3 P1 C1 C11 -121.79(15) . .
C2 P1 C1 C11 133.09(14) . .
C3 P1 C1 C15 54.88(16) . .
C2 P1 C1 C15 -50.25(17) . .
C15 C1 C11 C12 0.0(3) . .
P1 C1 C11 C12 176.79(16) . .
C15 C1 C11 C111 179.78(18) . .
P1 C1 C11 C111 -3.4(3) . .
C1 C11 C12 C13 0.3(3) . .
C111 C11 C12 C13 -179.5(2) . .
C11 C12 C13 C14 0.0(3) . .
C11 C12 C13 C131 -179.5(2) . .
C12 C13 C14 C15 -0.5(3) . .
C131 C13 C14 C15 179.0(2) . .
C13 C14 C15 C1 0.7(3) . .
C13 C14 C15 C151 -179.05(18) . .
C11 C1 C15 C14 -0.5(3) . .
P1 C1 C15 C14 -177.07(14) . .
C11 C1 C15 C151 179.29(17) . .
P1 C1 C15 C151 2.7(2) . .
C3 P1 C2 C21 -153.91(17) . .
C1 P1 C2 C21 -50.54(19) . .
C3 P1 C2 Al1 48.26(10) . .
C1 P1 C2 Al1 151.63(9) . .
P1 C2 C21 C22 5.7(3) . .
Al1 C2 C21 C22 164.51(16) . .
C2 C21 C22 C221 -41.1(3) . .
C2 C21 C22 C222 82.2(2) . .
C2 C21 C22 C223 -159.9(2) . .
Si2 C4 Si1 C43 -57.57(15) . .
Al1 C4 Si1 C43 160.87(12) . .
Si2 C4 Si1 C41 -176.01(11) . .
Al1 C4 Si1 C41 42.44(13) . .
Si2 C4 Si1 C42 64.27(14) . .
Al1 C4 Si1 C42 -77.28(13) . .
Si1 C4 Si2 C45 -36.67(15) . .
Al1 C4 Si2 C45 104.26(13) . .
Si1 C4 Si2 C44 84.60(15) . .
Al1 C4 Si2 C44 -134.48(13) . .
Si1 C4 Si2 C46 -156.50(13) . .
Al1 C4 Si2 C46 -15.58(15) . .
Si4 C5 Si3 C53 -52.22(16) . .
Al1 C5 Si3 C53 164.25(14) . .
Si4 C5 Si3 C52 70.97(14) . .
Al1 C5 Si3 C52 -72.56(14) . .
Si4 C5 Si3 C51 -168.74(13) . .
Al1 C5 Si3 C51 47.73(15) . .
Si3 C5 Si4 C56 89.44(15) . .
Al1 C5 Si4 C56 -126.79(14) . .
Si3 C5 Si4 C54 -152.08(12) . .
Al1 C5 Si4 C54 -8.31(15) . .
Si3 C5 Si4 C55 -30.77(16) . .
Al1 C5 Si4 C55 113.00(14) . .
C01 C02 C03 C03 177.8(9) . 2_656
C04 C04 C05 C06 -140(3) 2_656 .
