#------------------------------------------------------------------------------
#$Date: 2019-11-24 22:26:44 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/68/4516867.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_4516867
loop_
_publ_author_name
'Ding, Shuang'
'Li, Jiancheng'
'Liu, Rui'
'Fu, Gang'
'Zhu, Hongping'
'Liu, Weiping'
'Ye, Qingsong'
_publ_section_title
;
 N-Geminal P/Al Lewis Pair-Alkyne Dipolar Cycloaddition to the
 Zwitterionic C₂PNAl-Heterocyclopentene.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              2405
_journal_page_last               2414
_journal_paper_doi               10.1021/acsomega.7b00236
_journal_volume                  2
_journal_year                    2017
_chemical_formula_sum            'C48 H60 Al N P Si'
_chemical_formula_weight         737.01
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.535(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2240(10)
_cell_length_b                   10.3811(3)
_cell_length_c                   19.8887(8)
_cell_measurement_reflns_used    5430
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.4000
_cell_measurement_theta_min      3.4620
_cell_volume                     4398.8(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20469
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.9455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment
'refined in a riding mode to the carrier atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8639
_refine_ls_number_restraints     602
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+2.6381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                7088
_reflns_number_total             8639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao7b00236_si_002.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4516867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.20954(2) 0.68273(4) 0.04857(2) 0.01967(11) Uani 1 1 d . . .
Si1 Si 0.05857(2) 0.50712(5) -0.12905(3) 0.02581(13) Uani 1 1 d . . .
N1 N 0.23059(7) 0.53527(14) 0.07022(8) 0.0223(3) Uani 1 1 d . A .
C1 C 0.12575(8) 0.54814(18) -0.04993(9) 0.0219(4) Uani 1 1 d . A .
C2 C 0.13788(8) 0.66813(17) -0.02334(9) 0.0193(4) Uani 1 1 d . . .
C3 C 0.10171(8) 0.78919(17) -0.04984(9) 0.0205(4) Uani 1 1 d . . .
C4 C 0.12614(9) 0.88768(18) -0.08156(10) 0.0278(4) Uani 1 1 d . . .
H4A H 0.1676 0.8807 -0.0855 0.033 Uiso 1 1 calc R . .
C5 C 0.09056(10) 0.99608(19) -0.10755(11) 0.0345(5) Uani 1 1 d . . .
H5A H 0.1078 1.0623 -0.1294 0.041 Uiso 1 1 calc R . .
C6 C 0.03033(10) 1.0084(2) -0.10190(11) 0.0358(5) Uani 1 1 d . . .
H6A H 0.0064 1.0834 -0.1191 0.043 Uiso 1 1 calc R . .
C7 C 0.00506(10) 0.9106(2) -0.07093(11) 0.0344(5) Uani 1 1 d . . .
H7A H -0.0365 0.9181 -0.0673 0.041 Uiso 1 1 calc R . .
C8 C 0.04041(9) 0.80187(19) -0.04526(10) 0.0281(4) Uani 1 1 d . . .
H8A H 0.0227 0.7351 -0.0243 0.034 Uiso 1 1 calc R . .
C9 C -0.00931(11) 0.4532(3) -0.09839(13) 0.0529(7) Uani 1 1 d . . .
H9A H -0.0295 0.5284 -0.0842 0.079 Uiso 1 1 calc R . .
H9B H 0.0056 0.3950 -0.0583 0.079 Uiso 1 1 calc R . .
H9C H -0.0397 0.4080 -0.1366 0.079 Uiso 1 1 calc R . .
C10 C 0.03376(11) 0.6366(2) -0.19622(11) 0.0410(5) Uani 1 1 d . . .
H10A H 0.0132 0.7059 -0.1776 0.062 Uiso 1 1 calc R . .
H10B H 0.0044 0.6010 -0.2386 0.062 Uiso 1 1 calc R . .
H10C H 0.0707 0.6709 -0.2078 0.062 Uiso 1 1 calc R . .
C11 C 0.08278(11) 0.3657(2) -0.17364(12) 0.0423(5) Uani 1 1 d . . .
H11A H 0.0478 0.3398 -0.2138 0.063 Uiso 1 1 calc R . .
H11B H 0.0943 0.2938 -0.1405 0.063 Uiso 1 1 calc R . .
H11C H 0.1189 0.3894 -0.1900 0.063 Uiso 1 1 calc R . .
C12 C 0.2447(2) 0.3825(5) -0.0683(3) 0.0381(11) Uani 0.504(5) 1 d PU A 2
H12A H 0.2258 0.4298 -0.1125 0.046 Uiso 0.504(5) 1 calc PR A 2
H12B H 0.2862 0.4218 -0.0461 0.046 Uiso 0.504(5) 1 calc PR A 2
C13 C 0.2552(3) 0.2444(5) -0.0867(3) 0.0564(15) Uani 0.504(5) 1 d PU A 2
H13A H 0.2744 0.2433 -0.1254 0.085 Uiso 0.504(5) 1 calc PR A 2
H13B H 0.2149 0.1991 -0.1010 0.085 Uiso 0.504(5) 1 calc PR A 2
H13C H 0.2831 0.2016 -0.0457 0.085 Uiso 0.504(5) 1 calc PR A 2
C12A C 0.2379(2) 0.3091(5) -0.0464(3) 0.0381(11) Uani 0.496(5) 1 d PU A 1
H12C H 0.2708 0.2674 -0.0083 0.046 Uiso 0.496(5) 1 calc PR A 1
H12D H 0.2104 0.2391 -0.0718 0.046 Uiso 0.496(5) 1 calc PR A 1
C13A C 0.2707(3) 0.3646(5) -0.0969(3) 0.0492(14) Uani 0.496(5) 1 d PU A 1
H13D H 0.2939 0.2962 -0.1127 0.074 Uiso 0.496(5) 1 calc PR A 1
H13E H 0.3000 0.4321 -0.0733 0.074 Uiso 0.496(5) 1 calc PR A 1
H13F H 0.2395 0.4015 -0.1375 0.074 Uiso 0.496(5) 1 calc PR A 1
Al1 Al 0.18741(3) 0.41161(6) -0.00120(3) 0.03112(15) Uani 1 1 d U . .
C14 C 0.1654(6) 0.2627(11) 0.0325(6) 0.043(2) Uani 0.330(11) 1 d PU A 2
H14A H 0.1375 0.2843 0.0619 0.052 Uiso 0.330(11) 1 calc PR A 2
H14B H 0.1402 0.2118 -0.0078 0.052 Uiso 0.330(11) 1 calc PR A 2
C15 C 0.2188(7) 0.1741(10) 0.0766(6) 0.058(2) Uani 0.330(11) 1 d PU A 2
H15A H 0.2007 0.1069 0.0995 0.087 Uiso 0.330(11) 1 calc PR A 2
H15B H 0.2485 0.2257 0.1123 0.087 Uiso 0.330(11) 1 calc PR A 2
H15C H 0.2407 0.1341 0.0457 0.087 Uiso 0.330(11) 1 calc PR A 2
C14A C 0.1405(3) 0.2688(5) 0.0359(3) 0.0391(11) Uani 0.670(11) 1 d PU A 1
H14C H 0.1255 0.3047 0.0743 0.047 Uiso 0.670(11) 1 calc PR A 1
H14D H 0.1032 0.2426 -0.0023 0.047 Uiso 0.670(11) 1 calc PR A 1
C15A C 0.1803(4) 0.1484(4) 0.0632(3) 0.0613(15) Uani 0.670(11) 1 d PU A 1
H15D H 0.1552 0.0860 0.0805 0.092 Uiso 0.670(11) 1 calc PR A 1
H15E H 0.2172 0.1729 0.1015 0.092 Uiso 0.670(11) 1 calc PR A 1
H15F H 0.1940 0.1097 0.0251 0.092 Uiso 0.670(11) 1 calc PR A 1
C16 C 0.26319(8) 0.77304(18) 0.01167(9) 0.0240(4) Uani 1 1 d . . .
C17 C 0.27425(9) 0.7232(2) -0.04895(11) 0.0340(5) Uani 1 1 d . . .
H17A H 0.2560 0.6434 -0.0675 0.041 Uiso 1 1 calc R . .
C18 C 0.31179(10) 0.7896(3) -0.08204(12) 0.0456(6) Uani 1 1 d . . .
H18A H 0.3194 0.7550 -0.1231 0.055 Uiso 1 1 calc R . .
C19 C 0.33821(10) 0.9061(3) -0.05555(13) 0.0481(6) Uani 1 1 d . . .
H19A H 0.3643 0.9510 -0.0781 0.058 Uiso 1 1 calc R . .
C20 C 0.32672(10) 0.9569(2) 0.00315(13) 0.0452(6) Uani 1 1 d . . .
H20A H 0.3447 1.0374 0.0210 0.054 Uiso 1 1 calc R . .
C21 C 0.28894(9) 0.8918(2) 0.03692(11) 0.0332(5) Uani 1 1 d . . .
H21A H 0.2807 0.9284 0.0772 0.040 Uiso 1 1 calc R . .
C22 C 0.20245(8) 0.77874(17) 0.12138(9) 0.0225(4) Uani 1 1 d . . .
C23 C 0.25645(9) 0.80815(19) 0.17556(10) 0.0285(4) Uani 1 1 d . . .
H23A H 0.2959 0.7739 0.1747 0.034 Uiso 1 1 calc R . .
C24 C 0.25280(10) 0.8867(2) 0.23045(11) 0.0378(5) Uani 1 1 d . . .
H24A H 0.2898 0.9078 0.2666 0.045 Uiso 1 1 calc R . .
C25 C 0.19544(12) 0.9344(2) 0.23269(12) 0.0465(6) Uani 1 1 d . . .
H25A H 0.1930 0.9890 0.2702 0.056 Uiso 1 1 calc R . .
C26 C 0.14157(11) 0.9032(3) 0.18071(12) 0.0464(6) Uani 1 1 d . . .
H26A H 0.1021 0.9350 0.1831 0.056 Uiso 1 1 calc R . .
C27 C 0.14472(9) 0.8258(2) 0.12513(10) 0.0330(5) Uani 1 1 d . . .
H27A H 0.1075 0.8047 0.0895 0.040 Uiso 1 1 calc R . .
C28 C 0.27618(9) 0.50807(17) 0.13744(10) 0.0259(4) Uani 1 1 d . . .
C29 C 0.25538(10) 0.48474(19) 0.19730(10) 0.0307(4) Uani 1 1 d . A .
C30 C 0.30060(11) 0.4639(2) 0.26128(11) 0.0443(6) Uani 1 1 d . . .
H30A H 0.2874 0.4478 0.3019 0.053 Uiso 1 1 calc R A .
C31 C 0.36378(12) 0.4660(3) 0.26699(12) 0.0534(7) Uani 1 1 d . A .
H31A H 0.3937 0.4556 0.3115 0.064 Uiso 1 1 calc R . .
C32 C 0.38344(11) 0.4832(2) 0.20835(12) 0.0455(6) Uani 1 1 d . . .
H32A H 0.4271 0.4812 0.2125 0.055 Uiso 1 1 calc R A .
C33 C 0.34063(9) 0.50367(19) 0.14247(11) 0.0320(4) Uani 1 1 d . A .
C291 C 0.18680(10) 0.4783(2) 0.19676(11) 0.0361(5) Uani 1 1 d . . .
H29A H 0.1601 0.5016 0.1487 0.043 Uiso 1 1 calc R A .
C292 C 0.16924(14) 0.3411(3) 0.21399(14) 0.0578(7) Uani 1 1 d . A .
H29B H 0.1817 0.2791 0.1832 0.087 Uiso 1 1 calc R . .
H29C H 0.1238 0.3359 0.2066 0.087 Uiso 1 1 calc R . .
H29D H 0.1911 0.3210 0.2630 0.087 Uiso 1 1 calc R . .
C293 C 0.17205(12) 0.5716(3) 0.24951(12) 0.0467(6) Uani 1 1 d . A .
H29E H 0.1837 0.6593 0.2399 0.070 Uiso 1 1 calc R . .
H29F H 0.1959 0.5467 0.2972 0.070 Uiso 1 1 calc R . .
H29G H 0.1270 0.5686 0.2453 0.070 Uiso 1 1 calc R . .
C331 C 0.36611(10) 0.5144(2) 0.07986(12) 0.0402(5) Uani 1 1 d . . .
H33A H 0.3298 0.5304 0.0376 0.048 Uiso 1 1 calc R A .
C332 C 0.39681(12) 0.3875(3) 0.06806(15) 0.0579(7) Uani 1 1 d . A .
H33B H 0.3664 0.3172 0.0629 0.087 Uiso 1 1 calc R . .
H33C H 0.4333 0.3702 0.1083 0.087 Uiso 1 1 calc R . .
H33D H 0.4104 0.3941 0.0254 0.087 Uiso 1 1 calc R . .
C333 C 0.41213(11) 0.6257(3) 0.08579(16) 0.0590(7) Uani 1 1 d . A .
H33E H 0.3926 0.7057 0.0952 0.088 Uiso 1 1 calc R . .
H33F H 0.4233 0.6341 0.0417 0.088 Uiso 1 1 calc R . .
H33G H 0.4501 0.6087 0.1242 0.088 Uiso 1 1 calc R . .
C41 C 0.4097(5) 1.0249(16) 0.2185(3) 0.079(2) Uani 0.415(11) 1 d PGU B 2
H41A H 0.4071 1.0512 0.1720 0.095 Uiso 0.415(11) 1 calc PR B 2
C42 C 0.3975(4) 1.1127(6) 0.2658(8) 0.080(2) Uani 0.415(11) 1 d PGU B 2
H42A H 0.3866 1.1990 0.2516 0.096 Uiso 0.415(11) 1 calc PR B 2
C43 C 0.4014(4) 1.0743(12) 0.3338(7) 0.077(2) Uani 0.415(11) 1 d PGU B 2
H43A H 0.3931 1.1343 0.3661 0.092 Uiso 0.415(11) 1 calc PR B 2
C44 C 0.4174(5) 0.9480(15) 0.3546(3) 0.072(2) Uani 0.415(11) 1 d PGU B 2
H44A H 0.4201 0.9217 0.4011 0.086 Uiso 0.415(11) 1 calc PR B 2
C45 C 0.4296(5) 0.8602(5) 0.3074(9) 0.074(2) Uani 0.415(11) 1 d PGU B 2
H45A H 0.4406 0.7739 0.3216 0.089 Uiso 0.415(11) 1 calc PR B 2
C46 C 0.4257(4) 0.8987(13) 0.2393(7) 0.077(2) Uani 0.415(11) 1 d PGU B 2
H46A H 0.4341 0.8386 0.2070 0.093 Uiso 0.415(11) 1 calc PR B 2
C41A C 0.4015(3) 1.0862(8) 0.2383(5) 0.0851(18) Uani 0.585(11) 1 d PGU B 1
H41B H 0.3932 1.1557 0.2059 0.102 Uiso 0.585(11) 1 calc PR B 1
C42A C 0.3980(3) 1.1049(5) 0.3062(7) 0.0809(18) Uani 0.585(11) 1 d PGU B 1
H42B H 0.3872 1.1871 0.3203 0.097 Uiso 0.585(11) 1 calc PR B 1
C43A C 0.4102(3) 1.0032(12) 0.3537(2) 0.0758(17) Uani 0.585(11) 1 d PGU B 1
H43B H 0.4078 1.0160 0.4001 0.091 Uiso 0.585(11) 1 calc PR B 1
C44A C 0.4260(3) 0.8829(8) 0.3332(5) 0.0683(16) Uani 0.585(11) 1 d PGU B 1
H44B H 0.4344 0.8134 0.3656 0.082 Uiso 0.585(11) 1 calc PR B 1
C45A C 0.4296(3) 0.8642(5) 0.2652(6) 0.0713(16) Uani 0.585(11) 1 d PGU B 1
H45B H 0.4404 0.7820 0.2512 0.086 Uiso 0.585(11) 1 calc PR B 1
C46A C 0.4174(3) 0.9659(12) 0.2178(2) 0.0767(17) Uani 0.585(11) 1 d PGU B 1
H46B H 0.4198 0.9531 0.1713 0.092 Uiso 0.585(11) 1 calc PR B 1
C34 C 0.51097(13) 0.8711(3) 0.0026(2) 0.0703(9) Uani 1 1 d . . .
H34A H 0.5185 0.7810 0.0044 0.084 Uiso 1 1 calc R . .
C35 C 0.50025(12) 0.9322(4) 0.05922(18) 0.0688(9) Uani 1 1 d . . .
H35A H 0.5006 0.8849 0.1002 0.083 Uiso 1 1 calc R . .
C36 C 0.48908(13) 1.0617(4) 0.0561(2) 0.0732(10) Uani 1 1 d . . .
H36A H 0.4813 1.1049 0.0949 0.088 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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
N1 P1 C22 113.16(8) .
N1 P1 C2 104.59(8) .
C22 P1 C2 114.89(8) .
N1 P1 C16 114.77(8) .
C22 P1 C16 104.80(9) .
C2 P1 C16 104.62(8) .
C10 Si1 C9 110.40(12) .
C10 Si1 C11 106.99(10) .
C9 Si1 C11 106.72(12) .
C10 Si1 C1 115.97(9) .
C9 Si1 C1 108.48(10) .
C11 Si1 C1 107.86(9) .
C28 N1 P1 119.94(12) .
C28 N1 Al1 127.58(12) .
P1 N1 Al1 112.48(8) .
C2 C1 Si1 123.93(13) .
C2 C1 Al1 115.31(13) .
Si1 C1 Al1 120.72(10) .
C1 C2 C3 127.33(15) .
C1 C2 P1 114.67(13) .
C3 C2 P1 117.84(12) .
C4 C3 C8 118.32(17) .
C4 C3 C2 122.31(16) .
C8 C3 C2 119.32(16) .
C5 C4 C3 120.69(18) .
C5 C4 H4A 119.7 .
C3 C4 H4A 119.7 .
C6 C5 C4 120.52(19) .
C6 C5 H5A 119.7 .
C4 C5 H5A 119.7 .
C5 C6 C7 119.52(18) .
C5 C6 H6A 120.2 .
C7 C6 H6A 120.2 .
C6 C7 C8 120.06(18) .
C6 C7 H7A 120.0 .
C8 C7 H7A 120.0 .
C7 C8 C3 120.88(18) .
C7 C8 H8A 119.6 .
C3 C8 H8A 119.6 .
Si1 C9 H9A 109.5 .
Si1 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
Si1 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
Si1 C10 H10A 109.5 .
Si1 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
Si1 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
Si1 C11 H11A 109.5 .
Si1 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
Si1 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C13 C12 Al1 116.8(4) .
C13 C12 H12A 108.1 .
Al1 C12 H12A 108.1 .
C13 C12 H12B 108.1 .
Al1 C12 H12B 108.1 .
H12A C12 H12B 107.3 .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C13A C12A Al1 123.3(4) .
C13A C12A H12C 106.5 .
Al1 C12A H12C 106.5 .
C13A C12A H12D 106.5 .
Al1 C12A H12D 106.5 .
H12C C12A H12D 106.5 .
C14 Al1 C12A 87.5(4) .
C14 Al1 N1 114.9(4) .
C12A Al1 N1 117.89(15) .
C14 Al1 C1 124.1(4) .
C12A Al1 C1 124.44(18) .
N1 Al1 C1 90.78(7) .
C14 Al1 C14A 15.4(4) .
C12A Al1 C14A 100.9(3) .
N1 Al1 C14A 113.92(17) .
C1 Al1 C14A 109.47(17) .
C14 Al1 C12 112.8(4) .
C12A Al1 C12 25.54(16) .
N1 Al1 C12 107.11(15) .
C1 Al1 C12 104.25(16) .
C14A Al1 C12 125.4(2) .
C15 C14 Al1 118.0(7) .
C15 C14 H14A 107.8 .
Al1 C14 H14A 107.8 .
C15 C14 H14B 107.8 .
Al1 C14 H14B 107.8 .
H14A C14 H14B 107.1 .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C15A C14A Al1 114.3(3) .
C15A C14A H14C 108.7 .
Al1 C14A H14C 108.7 .
C15A C14A H14D 108.7 .
Al1 C14A H14D 108.7 .
H14C C14A H14D 107.6 .
C21 C16 C17 118.98(18) .
C21 C16 P1 123.92(15) .
C17 C16 P1 116.87(15) .
C18 C17 C16 120.3(2) .
C18 C17 H17A 119.9 .
C16 C17 H17A 119.9 .
C19 C18 C17 120.2(2) .
C19 C18 H18A 119.9 .
C17 C18 H18A 119.9 .
C20 C19 C18 120.0(2) .
C20 C19 H19A 120.0 .
C18 C19 H19A 120.0 .
C19 C20 C21 120.6(2) .
C19 C20 H20A 119.7 .
C21 C20 H20A 119.7 .
C20 C21 C16 119.9(2) .
C20 C21 H21A 120.0 .
C16 C21 H21A 120.0 .
C27 C22 C23 118.86(17) .
C27 C22 P1 121.95(14) .
C23 C22 P1 119.19(14) .
C24 C23 C22 120.42(18) .
C24 C23 H23A 119.8 .
C22 C23 H23A 119.8 .
C25 C24 C23 119.94(19) .
C25 C24 H24A 120.0 .
C23 C24 H24A 120.0 .
C26 C25 C24 120.3(2) .
C26 C25 H25A 119.9 .
C24 C25 H25A 119.9 .
C25 C26 C27 120.3(2) .
C25 C26 H26A 119.8 .
C27 C26 H26A 119.8 .
C26 C27 C22 120.16(19) .
C26 C27 H27A 119.9 .
C22 C27 H27A 119.9 .
C33 C28 C29 120.26(17) .
C33 C28 N1 119.94(17) .
C29 C28 N1 119.79(17) .
C30 C29 C28 118.1(2) .
C30 C29 C291 117.34(19) .
C28 C29 C291 124.57(17) .
C31 C30 C29 121.7(2) .
C31 C30 H30A 119.1 .
C29 C30 H30A 119.1 .
C32 C31 C30 119.8(2) .
C32 C31 H31A 120.1 .
C30 C31 H31A 120.1 .
C31 C32 C33 121.4(2) .
C31 C32 H32A 119.3 .
C33 C32 H32A 119.3 .
C32 C33 C28 118.6(2) .
C32 C33 C331 117.92(19) .
C28 C33 C331 123.45(17) .
C29 C291 C293 112.14(18) .
C29 C291 C292 110.80(19) .
C293 C291 C292 108.38(19) .
C29 C291 H29A 108.5 .
C293 C291 H29A 108.5 .
C292 C291 H29A 108.5 .
C291 C292 H29B 109.5 .
C291 C292 H29C 109.5 .
H29B C292 H29C 109.5 .
C291 C292 H29D 109.5 .
H29B C292 H29D 109.5 .
H29C C292 H29D 109.5 .
C291 C293 H29E 109.5 .
C291 C293 H29F 109.5 .
H29E C293 H29F 109.5 .
C291 C293 H29G 109.5 .
H29E C293 H29G 109.5 .
H29F C293 H29G 109.5 .
C33 C331 C333 113.1(2) .
C33 C331 C332 110.5(2) .
C333 C331 C332 110.2(2) .
C33 C331 H33A 107.6 .
C333 C331 H33A 107.6 .
C332 C331 H33A 107.6 .
C331 C332 H33B 109.5 .
C331 C332 H33C 109.5 .
H33B C332 H33C 109.5 .
C331 C332 H33D 109.5 .
H33B C332 H33D 109.5 .
H33C C332 H33D 109.5 .
C331 C333 H33E 109.5 .
C331 C333 H33F 109.5 .
H33E C333 H33F 109.5 .
C331 C333 H33G 109.5 .
H33E C333 H33G 109.5 .
H33F C333 H33G 109.5 .
C42 C41 C46 120.0 .
C42 C41 H41A 120.0 .
C46 C41 H41A 120.0 .
C41 C42 C43 120.0 .
C41 C42 H42A 120.0 .
C43 C42 H42A 120.0 .
C42 C43 C44 120.0 .
C42 C43 H43A 120.0 .
C44 C43 H43A 120.0 .
C45 C44 C43 120.0 .
C45 C44 H44A 120.0 .
C43 C44 H44A 120.0 .
C44 C45 C46 120.0 .
C44 C45 H45A 120.0 .
C46 C45 H45A 120.0 .
C45 C46 C41 120.0 .
C45 C46 H46A 120.0 .
C41 C46 H46A 120.0 .
C42A C41A C46A 120.0 .
C42A C41A H41B 120.0 .
C46A C41A H41B 120.0 .
C43A C42A C41A 120.0 .
C43A C42A H42B 120.0 .
C41A C42A H42B 120.0 .
C42A C43A C44A 120.0 .
C42A C43A H43B 120.0 .
C44A C43A H43B 120.0 .
C43A C44A C45A 120.0 .
C43A C44A H44B 120.0 .
C45A C44A H44B 120.0 .
C46A C45A C44A 120.0 .
C46A C45A H45B 120.0 .
C44A C45A H45B 120.0 .
C45A C46A C41A 120.0 .
C45A C46A H46B 120.0 .
C41A C46A H46B 120.0 .
C36 C34 C35 120.7(3) 3_675
C36 C34 H34A 119.7 3_675
C35 C34 H34A 119.7 .
C36 C35 C34 119.3(3) .
C36 C35 H35A 120.3 .
C34 C35 H35A 120.3 .
C34 C36 C35 120.0(3) 3_675
C34 C36 H36A 120.0 3_675
C35 C36 H36A 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 N1 1.6227(15) .
P1 C22 1.8013(18) .
P1 C2 1.8189(17) .
P1 C16 1.8269(18) .
Si1 C10 1.864(2) .
Si1 C9 1.867(2) .
Si1 C11 1.871(2) .
Si1 C1 1.8841(18) .
N1 C28 1.457(2) .
N1 Al1 1.9522(16) .
C1 C2 1.350(3) .
C1 Al1 2.0173(19) .
C2 C3 1.504(2) .
C3 C4 1.390(3) .
C3 C8 1.397(3) .
C4 C5 1.388(3) .
C4 H4A 0.9500 .
C5 C6 1.381(3) .
C5 H5A 0.9500 .
C6 C7 1.387(3) .
C6 H6A 0.9500 .
C7 C8 1.387(3) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.514(7) .
C12 Al1 2.112(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C12A C13A 1.513(8) .
C12A Al1 1.943(4) .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
Al1 C14 1.808(11) .
Al1 C14A 2.066(6) .
C14 C15 1.558(13) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C14A C15A 1.538(6) .
C14A H14C 0.9900 .
C14A H14D 0.9900 .
C15A H15D 0.9800 .
C15A H15E 0.9800 .
C15A H15F 0.9800 .
C16 C21 1.392(3) .
C16 C17 1.397(3) .
C17 C18 1.385(3) .
C17 H17A 0.9500 .
C18 C19 1.382(4) .
C18 H18A 0.9500 .
C19 C20 1.370(4) .
C19 H19A 0.9500 .
C20 C21 1.391(3) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C27 1.395(3) .
C22 C23 1.399(3) .
C23 C24 1.383(3) .
C23 H23A 0.9500 .
C24 C25 1.380(3) .
C24 H24A 0.9500 .
C25 C26 1.379(3) .
C25 H25A 0.9500 .
C26 C27 1.384(3) .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
C28 C33 1.408(3) .
C28 C29 1.415(3) .
C29 C30 1.396(3) .
C29 C291 1.523(3) .
C30 C31 1.376(4) .
C30 H30A 0.9500 .
C31 C32 1.369(4) .
C31 H31A 0.9500 .
C32 C33 1.399(3) .
C32 H32A 0.9500 .
C33 C331 1.512(3) .
C291 C293 1.530(3) .
C291 C292 1.541(3) .
C291 H29A 1.0000 .
C292 H29B 0.9800 .
C292 H29C 0.9800 .
C292 H29D 0.9800 .
C293 H29E 0.9800 .
C293 H29F 0.9800 .
C293 H29G 0.9800 .
C331 C333 1.525(4) .
C331 C332 1.532(3) .
C331 H33A 1.0000 .
C332 H33B 0.9800 .
C332 H33C 0.9800 .
C332 H33D 0.9800 .
C333 H33E 0.9800 .
C333 H33F 0.9800 .
C333 H33G 0.9800 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C41 H41A 0.9500 .
C42 C43 1.3900 .
C42 H42A 0.9500 .
C43 C44 1.3900 .
C43 H43A 0.9500 .
C44 C45 1.3900 .
C44 H44A 0.9500 .
C45 C46 1.3900 .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C41A C42A 1.3900 .
C41A C46A 1.3900 .
C41A H41B 0.9500 .
C42A C43A 1.3900 .
C42A H42B 0.9500 .
C43A C44A 1.3900 .
C43A H43B 0.9500 .
C44A C45A 1.3900 .
C44A H44B 0.9500 .
C45A C46A 1.3900 .
C45A H45B 0.9500 .
C46A H46B 0.9500 .
C34 C36 1.359(5) 3_675
C34 C35 1.371(5) .
C34 H34A 0.9500 .
C35 C36 1.365(5) .
C35 H35A 0.9500 .
C36 C34 1.359(5) 3_675
C36 H36A 0.9500 .
