#------------------------------------------------------------------------------
#$Date: 2023-08-10 01:57:07 +0300 (Thu, 10 Aug 2023) $
#$Revision: 285608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713721.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_7713721
loop_
_publ_author_name
'Vrána, Jan'
'Ruzickova, Zdenka'
'R°užička, Aleš'
'Dostál, Libor'
_publ_section_title
;
 Synthesis and reactivity of alkali metal aluminates bearing
 bis(organoamido)phosphane ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01859H
_journal_year                    2023
_chemical_formula_moiety         'C18 H35 Al Cl N2 P Si'
_chemical_formula_sum            'C18 H35 Al Cl N2 P Si'
_chemical_formula_weight         400.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.264(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.4470(11)
_cell_length_b                   12.0001(17)
_cell_length_c                   27.7450(8)
_cell_measurement_reflns_used    80116
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4616.7(9)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            80116
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.953
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         10534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0433P)²+3.8782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8578
_reflns_number_total             10534
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01859h2.cif
_cod_data_source_block           ld150216Al1_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713721
_shelx_shelxl_version_number     2017/1
_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+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_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 0.72989(3) 0.19865(4) 0.63557(2) 0.01599(10) Uani 1 1 d . . . . .
P2 P 0.77960(3) -0.20404(4) 0.38086(2) 0.01684(10) Uani 1 1 d . . . . .
Al2 Al 0.71636(4) -0.37914(4) 0.39896(3) 0.01977(12) Uani 1 1 d . . . . .
Al1 Al 0.76951(4) 0.37043(4) 0.59940(3) 0.01842(11) Uani 1 1 d . . . . .
Si2 Si 0.87273(4) -0.21084(4) 0.35346(3) 0.02589(12) Uani 1 1 d . . . . .
Cl2 Cl 0.79969(5) -0.13131(5) 0.26642(3) 0.04569(15) Uani 1 1 d . . . . .
Cl1 Cl 0.76635(6) 0.14186(6) 0.77471(3) 0.05301(18) Uani 1 1 d . . . . .
Si1 Si 0.66695(4) 0.20929(4) 0.68405(3) 0.02839(13) Uani 1 1 d . . . . .
N2 N 0.66722(10) 0.26899(12) 0.56913(7) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.68029(10) -0.27486(12) 0.33378(7) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.82444(10) -0.28003(12) 0.44335(7) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.82689(10) 0.27136(12) 0.67040(7) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.74372(12) 0.05403(14) 0.62456(8) 0.0195(3) Uani 1 1 d . . . . .
C101 C 0.76028(12) -0.06150(15) 0.39107(8) 0.0200(3) Uani 1 1 d . . . . .
C6 C 0.73122(13) -0.03512(15) 0.65052(9) 0.0237(4) Uani 1 1 d . . . . .
H6 H 0.716575 -0.021847 0.676302 0.028 Uiso 1 1 d R U . . .
C115 C 0.88201(16) -0.36065(16) 0.34277(11) 0.0314(4) Uani 1 1 d . . . . .
115A H 0.905028 -0.369130 0.320449 0.038 Uiso 1 1 d R U . . .
115B H 0.819648 -0.394740 0.318339 0.038 Uiso 1 1 d R U . . .
115C H 0.926148 -0.395900 0.383989 0.038 Uiso 1 1 d R U . . .
C107 C 0.91712(13) -0.27683(16) 0.51000(9) 0.0256(4) Uani 1 1 d . . . . .
C2 C 0.76749(14) 0.03251(16) 0.58722(9) 0.0266(4) Uani 1 1 d . . . . .
H2 H 0.778179 0.091389 0.570785 0.032 Uiso 1 1 d R U . . .
C18 C 0.75248(15) 0.52424(16) 0.61430(10) 0.0310(4) Uani 1 1 d . . . . .
H18A H 0.719216 0.524057 0.630055 0.037 Uiso 1 1 d R U . . .
H18B H 0.715416 0.565187 0.574795 0.037 Uiso 1 1 d R U . . .
H18C H 0.814456 0.558747 0.645325 0.037 Uiso 1 1 d R U . . .
C5 C 0.74062(13) -0.14370(16) 0.63822(10) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.732377 -0.203058 0.655759 0.033 Uiso 1 1 d R U . . .
C17 C 0.81899(16) 0.35830(19) 0.55481(11) 0.0345(5) Uani 1 1 d . . . . .
H17A H 0.880606 0.394403 0.579626 0.041 Uiso 1 1 d R U . . .
H17B H 0.774546 0.393373 0.513556 0.041 Uiso 1 1 d R U . . .
H17C H 0.825736 0.281073 0.549387 0.041 Uiso 1 1 d R U . . .
C4 C 0.76196(14) -0.16396(16) 0.60000(10) 0.0306(4) Uani 1 1 d . . . . .
H4 H 0.767204 -0.236853 0.591225 0.037 Uiso 1 1 d R U . . .
C117 C 0.74060(17) -0.53195(16) 0.38754(11) 0.0326(5) Uani 1 1 d . . . . .
117A H 0.778248 -0.530198 0.375022 0.039 Uiso 1 1 d R U . . .
117B H 0.680248 -0.568429 0.354862 0.039 Uiso 1 1 d R U . . .
117C H 0.775108 -0.572018 0.427152 0.039 Uiso 1 1 d R U . . .
C16 C 0.65461(18) 0.35880(17) 0.69249(13) 0.0376(5) Uani 1 1 d . . . . .
H16A H 0.606475 0.391242 0.650848 0.045 Uiso 1 1 d R U . . .
H16B H 0.715244 0.395452 0.713848 0.045 Uiso 1 1 d R U . . .
H16C H 0.635715 0.367552 0.717278 0.045 Uiso 1 1 d R U . . .
C106 C 0.79175(14) 0.03102(16) 0.37931(10) 0.0280(4) Uani 1 1 d . . . . .
H106 H 0.823816 0.021601 0.364205 0.034 Uiso 1 1 d R U . . .
C11 C 0.56587(13) 0.26026(16) 0.50899(9) 0.0269(4) Uani 1 1 d . . . . .
C102 C 0.71074(15) -0.04559(16) 0.41242(9) 0.0267(4) Uani 1 1 d . . . . .
H102 H 0.688379 -0.106861 0.419818 0.032 Uiso 1 1 d R U . . .
C118 C 0.64169(17) -0.3711(2) 0.42645(12) 0.0381(5) Uani 1 1 d . . . . .
118A H 0.674806 -0.411530 0.465831 0.046 Uiso 1 1 d R U . . .
118B H 0.579086 -0.403300 0.394001 0.046 Uiso 1 1 d R U . . .
118C H 0.634756 -0.294640 0.432911 0.046 Uiso 1 1 d R U . . .
C109 C 0.95562(14) -0.15826(17) 0.53271(10) 0.0300(4) Uani 1 1 d . . . . .
109A H 0.967673 -0.126586 0.506788 0.036 Uiso 1 1 d R U . . .
109B H 1.014552 -0.159956 0.576698 0.036 Uiso 1 1 d R U . . .
109C H 0.908833 -0.113756 0.528918 0.036 Uiso 1 1 d R U . . .
C105 C 0.77526(15) 0.13782(17) 0.38999(11) 0.0327(5) Uani 1 1 d . . . . .
H105 H 0.796889 0.199569 0.382354 0.039 Uiso 1 1 d R U . . .
C15 C 0.55142(14) 0.12562(15) 0.64127(11) 0.0288(4) Uani 1 1 d . . . . .
H15A H 0.535169 0.121950 0.667741 0.035 Uiso 1 1 d R U . . .
H15B H 0.560769 0.051600 0.633101 0.035 Uiso 1 1 d R U . . .
H15C H 0.500030 0.161150 0.601371 0.035 Uiso 1 1 d R U . . .
C103 C 0.69496(16) 0.06093(18) 0.42292(10) 0.0332(5) Uani 1 1 d . . . . .
H103 H 0.661897 0.070891 0.437274 0.040 Uiso 1 1 d R U . . .
C3 C 0.77582(17) -0.07580(18) 0.57477(11) 0.0345(5) Uani 1 1 d . . . . .
H3 H 0.790535 -0.089644 0.549067 0.041 Uiso 1 1 d R U . . .
C8 C 0.95320(16) 0.14481(19) 0.75853(10) 0.0372(5) Uani 1 1 d . . . . .
H8A H 0.910200 0.116981 0.763975 0.045 Uiso 1 1 d R U . . .
H8B H 1.018090 0.143811 0.799045 0.045 Uiso 1 1 d R U . . .
H8C H 0.948990 0.098641 0.728515 0.045 Uiso 1 1 d R U . . .
C13 C 0.50058(15) 0.32756(19) 0.51326(12) 0.0397(5) Uani 1 1 d . . . . .
H13A H 0.500337 0.294934 0.544743 0.048 Uiso 1 1 d R U . . .
H13B H 0.436217 0.327544 0.472286 0.048 Uiso 1 1 d R U . . .
H13C H 0.523837 0.402774 0.525403 0.048 Uiso 1 1 d R U . . .
C116 C 0.99156(16) -0.13839(18) 0.41007(13) 0.0389(5) Uani 1 1 d . . . . .
116A H 1.032549 -0.178333 0.449930 0.047 Uiso 1 1 d R U . . .
116B H 0.981940 -0.063923 0.417540 0.047 Uiso 1 1 d R U . . .
116C H 1.021309 -0.135693 0.391890 0.047 Uiso 1 1 d R U . . .
C104 C 0.72784(15) 0.15232(17) 0.41202(9) 0.0312(5) Uani 1 1 d . . . . .
H104 H 0.717554 0.223685 0.419515 0.037 Uiso 1 1 d R U . . .
C7 C 0.92531(13) 0.26377(17) 0.73342(9) 0.0250(4) Uani 1 1 d . . . . .
C114 C 0.60349(18) -0.3323(2) 0.22437(10) 0.0403(5) Uani 1 1 d . . . . .
114A H 0.655524 -0.303120 0.228161 0.048 Uiso 1 1 d R U . . .
114B H 0.544654 -0.328630 0.180401 0.048 Uiso 1 1 d R U . . .
114C H 0.616874 -0.408390 0.238531 0.048 Uiso 1 1 d R U . . .
C113 C 0.57138(17) -0.14234(19) 0.24330(10) 0.0403(5) Uani 1 1 d . . . . .
113A H 0.555502 -0.101905 0.265118 0.048 Uiso 1 1 d R U . . .
113B H 0.518042 -0.139295 0.197888 0.048 Uiso 1 1 d R U . . .
113C H 0.627182 -0.109565 0.252968 0.048 Uiso 1 1 d R U . . .
C111 C 0.59291(14) -0.26316(17) 0.26553(9) 0.0279(4) Uani 1 1 d . . . . .
C12 C 0.53182(15) 0.14002(18) 0.49171(12) 0.0430(6) Uani 1 1 d . . . . .
H12A H 0.572272 0.099240 0.487598 0.052 Uiso 1 1 d R U . . .
H12B H 0.466402 0.138059 0.451728 0.052 Uiso 1 1 d R U . . .
H12C H 0.535252 0.106849 0.524648 0.052 Uiso 1 1 d R U . . .
C108 C 0.89887(18) -0.3261(2) 0.55174(10) 0.0412(6) Uani 1 1 d . . . . .
108A H 0.852460 -0.281338 0.548260 0.049 Uiso 1 1 d R U . . .
108B H 0.958170 -0.327619 0.595590 0.049 Uiso 1 1 d R U . . .
108C H 0.874570 -0.400588 0.537700 0.049 Uiso 1 1 d R U . . .
C9 C 0.93490(16) 0.33961(19) 0.78154(10) 0.0356(5) Uani 1 1 d . . . . .
H9A H 0.917626 0.414427 0.765287 0.043 Uiso 1 1 d R U . . .
H9B H 1.000355 0.338256 0.821507 0.043 Uiso 1 1 d R U . . .
H9C H 0.892814 0.313636 0.788157 0.043 Uiso 1 1 d R U . . .
C110 C 0.99181(16) -0.3485(2) 0.51704(12) 0.0462(6) Uani 1 1 d . . . . .
110A H 0.968386 -0.423583 0.504250 0.055 Uiso 1 1 d R U . . .
110B H 1.050966 -0.347983 0.560950 0.055 Uiso 1 1 d R U . . .
110C H 1.003116 -0.319113 0.490320 0.055 Uiso 1 1 d R U . . .
C10 C 0.99280(15) 0.3059(2) 0.72367(11) 0.0413(6) Uani 1 1 d . . . . .
H10A H 0.989436 0.256956 0.694856 0.050 Uiso 1 1 d R U . . .
H10B H 1.057744 0.307796 0.764096 0.050 Uiso 1 1 d R U . . .
H10C H 0.973526 0.379516 0.705746 0.050 Uiso 1 1 d R U . . .
C14 C 0.56117(17) 0.3108(2) 0.45643(10) 0.0452(6) Uani 1 1 d . . . . .
H14A H 0.582052 0.387052 0.466781 0.054 Uiso 1 1 d R U . . .
H14B H 0.496043 0.307632 0.416211 0.054 Uiso 1 1 d R U . . .
H14C H 0.602463 0.269502 0.453281 0.054 Uiso 1 1 d R U . . .
C112 C 0.50972(16) -0.3101(2) 0.25888(12) 0.0468(6) Uani 1 1 d . . . . .
112A H 0.523235 -0.386098 0.273210 0.056 Uiso 1 1 d R U . . .
112B H 0.451365 -0.306838 0.214730 0.056 Uiso 1 1 d R U . . .
112C H 0.502145 -0.266787 0.284420 0.056 Uiso 1 1 d R U . . .
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'
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.198
0 1 -1 0.279
0 1 1 0.133
0 -1 -1 0.124
1 0 0 0.140
-1 0 0 0.104
1 0 -1 0.192
1 0 1 0.193
-1 0 1 0.152
1 -1 -1 0.127
-1 1 1 0.114
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 P1 N2 94.40(8) . . ?
N1 P1 C1 113.25(8) . . ?
N2 P1 C1 112.40(8) . . ?
N1 P1 Si1 114.15(6) . . ?
N2 P1 Si1 112.40(6) . . ?
C1 P1 Si1 109.61(6) . . ?
N1 P1 Al1 47.23(5) . . ?
N2 P1 Al1 47.19(5) . . ?
C1 P1 Al1 126.06(6) . . ?
Si1 P1 Al1 124.31(3) . . ?
N4 P2 N3 94.32(8) . . ?
N4 P2 C101 112.80(8) . . ?
N3 P2 C101 112.26(8) . . ?
N4 P2 Si2 114.19(6) . . ?
N3 P2 Si2 111.65(6) . . ?
C101 P2 Si2 110.73(6) . . ?
N4 P2 Al2 47.27(5) . . ?
N3 P2 Al2 47.05(5) . . ?
C101 P2 Al2 124.95(6) . . ?
Si2 P2 Al2 124.28(3) . . ?
N3 Al2 N4 76.60(6) . . ?
N3 Al2 C117 115.65(8) . . ?
N4 Al2 C117 115.53(8) . . ?
N3 Al2 C118 114.74(9) . . ?
N4 Al2 C118 115.88(9) . . ?
C117 Al2 C118 113.60(10) . . ?
N3 Al2 P2 38.30(5) . . ?
N4 Al2 P2 38.30(5) . . ?
C117 Al2 P2 122.92(7) . . ?
C118 Al2 P2 123.48(8) . . ?
N2 Al1 N1 76.84(6) . . ?
N2 Al1 C18 116.27(8) . . ?
N1 Al1 C18 115.10(8) . . ?
N2 Al1 C17 114.16(9) . . ?
N1 Al1 C17 115.48(8) . . ?
C18 Al1 C17 114.02(10) . . ?
N2 Al1 P1 38.52(4) . . ?
N1 Al1 P1 38.34(4) . . ?
C18 Al1 P1 122.67(7) . . ?
C17 Al1 P1 123.30(7) . . ?
C115 Si2 C116 113.97(10) . . ?
C115 Si2 Cl2 108.65(8) . . ?
C116 Si2 Cl2 105.48(9) . . ?
C115 Si2 P2 104.88(7) . . ?
C116 Si2 P2 115.16(8) . . ?
Cl2 Si2 P2 108.51(3) . . ?
C16 Si1 C15 114.30(10) . . ?
C16 Si1 Cl1 108.17(9) . . ?
C15 Si1 Cl1 106.42(7) . . ?
C16 Si1 P1 106.39(7) . . ?
C15 Si1 P1 113.43(7) . . ?
Cl1 Si1 P1 107.89(3) . . ?
C11 N2 P1 132.04(13) . . ?
C11 N2 Al1 133.58(12) . . ?
P1 N2 Al1 94.29(7) . . ?
C111 N4 P2 132.97(13) . . ?
C111 N4 Al2 132.60(12) . . ?
P2 N4 Al2 94.42(7) . . ?
C107 N3 P2 132.70(13) . . ?
C107 N3 Al2 132.61(12) . . ?
P2 N3 Al2 94.65(7) . . ?
C7 N1 P1 133.39(13) . . ?
C7 N1 Al1 132.17(12) . . ?
P1 N1 Al1 94.43(7) . . ?
C2 C1 C6 118.98(17) . . ?
C2 C1 P1 116.94(14) . . ?
C6 C1 P1 124.07(14) . . ?
C106 C101 C102 118.96(17) . . ?
C106 C101 P2 124.33(14) . . ?
C102 C101 P2 116.70(14) . . ?
C5 C6 C1 120.32(18) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.9 . . ?
Si2 C115 115A 109.5 . . ?
Si2 C115 115B 109.5 . . ?
115A C115 115B 109.5 . . ?
Si2 C115 115C 109.4 . . ?
115A C115 115C 109.5 . . ?
115B C115 115C 109.5 . . ?
N3 C107 C108 106.78(16) . . ?
N3 C107 C110 110.40(16) . . ?
C108 C107 C110 108.55(19) . . ?
N3 C107 C109 112.36(15) . . ?
C108 C107 C109 108.89(17) . . ?
C110 C107 C109 109.74(18) . . ?
C3 C2 C1 120.27(18) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.8 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C5 C6 120.15(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 120.1 . . ?
Al1 C17 H17A 109.7 . . ?
Al1 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
Al1 C17 H17C 109.4 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C4 C3 119.88(18) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.1 . . ?
Al2 C117 117A 109.5 . . ?
Al2 C117 117B 109.4 . . ?
117A C117 117B 109.5 . . ?
Al2 C117 117C 109.4 . . ?
117A C117 117C 109.5 . . ?
117B C117 117C 109.5 . . ?
Si1 C16 H16A 109.6 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.3 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C101 C106 C105 120.13(19) . . ?
C101 C106 H106 119.8 . . ?
C105 C106 H106 120.0 . . ?
N2 C11 C13 110.66(16) . . ?
N2 C11 C12 112.10(16) . . ?
C13 C11 C12 110.22(18) . . ?
N2 C11 C14 106.45(16) . . ?
C13 C11 C14 108.34(18) . . ?
C12 C11 C14 108.93(19) . . ?
C103 C102 C101 120.32(19) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.8 . . ?
Al2 C118 118A 109.5 . . ?
Al2 C118 118B 109.5 . . ?
118A C118 118B 109.5 . . ?
Al2 C118 118C 109.4 . . ?
118A C118 118C 109.5 . . ?
118B C118 118C 109.5 . . ?
C107 C109 109A 109.5 . . ?
C107 C109 109B 109.4 . . ?
109A C109 109B 109.5 . . ?
C107 C109 109C 109.4 . . ?
109A C109 109C 109.5 . . ?
109B C109 109C 109.5 . . ?
C104 C105 C106 120.35(19) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C104 C103 C102 120.26(19) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.6 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.4 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C116 116A 109.4 . . ?
Si2 C116 116B 109.5 . . ?
116A C116 116B 109.5 . . ?
Si2 C116 116C 109.5 . . ?
116A C116 116C 109.5 . . ?
116B C116 116C 109.5 . . ?
C105 C104 C103 119.97(19) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 119.9 . . ?
N1 C7 C8 112.39(16) . . ?
N1 C7 C10 106.27(16) . . ?
C8 C7 C10 108.85(18) . . ?
N1 C7 C9 110.00(16) . . ?
C8 C7 C9 110.47(17) . . ?
C10 C7 C9 108.70(18) . . ?
C111 C114 114A 109.4 . . ?
C111 C114 114B 109.3 . . ?
114A C114 114B 109.5 . . ?
C111 C114 114C 109.7 . . ?
114A C114 114C 109.5 . . ?
114B C114 114C 109.5 . . ?
C111 C113 113A 109.4 . . ?
C111 C113 113B 109.6 . . ?
113A C113 113B 109.5 . . ?
C111 C113 113C 109.4 . . ?
113A C113 113C 109.5 . . ?
113B C113 113C 109.5 . . ?
N4 C111 C113 112.51(16) . . ?
N4 C111 C114 109.77(16) . . ?
C113 C111 C114 110.05(18) . . ?
N4 C111 C112 106.26(17) . . ?
C113 C111 C112 109.23(19) . . ?
C114 C111 C112 108.90(19) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.8 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C107 C108 108A 109.6 . . ?
C107 C108 108B 109.4 . . ?
108A C108 108B 109.5 . . ?
C107 C108 108C 109.3 . . ?
108A C108 108C 109.5 . . ?
108B C108 108C 109.5 . . ?
C7 C9 H9A 109.6 . . ?
C7 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C107 C110 110A 109.5 . . ?
C107 C110 110B 109.5 . . ?
110A C110 110B 109.5 . . ?
C107 C110 110C 109.4 . . ?
110A C110 110C 109.5 . . ?
110B C110 110C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.7 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C111 C112 112A 109.5 . . ?
C111 C112 112B 109.3 . . ?
112A C112 112B 109.5 . . ?
C111 C112 112C 109.6 . . ?
112A C112 112C 109.4 . . ?
112B C112 112C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.6173(15) . ?
P1 N2 1.6236(15) . ?
P1 C1 1.8091(18) . ?
P1 Si1 2.2877(7) . ?
P1 Al1 2.5996(7) . ?
P2 N4 1.6211(15) . ?
P2 N3 1.6217(15) . ?
P2 C101 1.8072(18) . ?
P2 Si2 2.2932(7) . ?
P2 Al2 2.6078(7) . ?
Al2 N3 1.9150(16) . ?
Al2 N4 1.9215(16) . ?
Al2 C117 1.962(2) . ?
Al2 C118 1.968(2) . ?
Al1 N2 1.9124(16) . ?
Al1 N1 1.9142(15) . ?
Al1 C18 1.962(2) . ?
Al1 C17 1.968(2) . ?
Si2 C115 1.848(2) . ?
Si2 C116 1.867(2) . ?
Si2 Cl2 2.0655(9) . ?
Cl1 Si1 2.0638(9) . ?
Si1 C16 1.843(2) . ?
Si1 C15 1.903(2) . ?
N2 C11 1.475(2) . ?
N4 C111 1.476(2) . ?
N3 C107 1.474(2) . ?
N1 C7 1.475(2) . ?
C1 C2 1.390(3) . ?
C1 C6 1.391(3) . ?
C101 C106 1.388(3) . ?
C101 C102 1.391(3) . ?
C6 C5 1.387(3) . ?
C6 H6 0.9299 . ?
C115 115A 0.9597 . ?
C115 115B 0.9600 . ?
C115 115C 0.9600 . ?
C107 C108 1.523(3) . ?
C107 C110 1.524(3) . ?
C107 C109 1.528(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 C4 1.374(3) . ?
C5 H5 0.9300 . ?
C17 H17A 0.9599 . ?
C17 H17B 0.9599 . ?
C17 H17C 0.9600 . ?
C4 C3 1.382(3) . ?
C4 H4 0.9300 . ?
C117 117A 0.9601 . ?
C117 117B 0.9600 . ?
C117 117C 0.9599 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9600 . ?
C106 C105 1.393(3) . ?
C106 H106 0.9303 . ?
C11 C13 1.518(3) . ?
C11 C12 1.520(3) . ?
C11 C14 1.528(3) . ?
C102 C103 1.384(3) . ?
C102 H102 0.9298 . ?
C118 118A 0.9599 . ?
C118 118B 0.9600 . ?
C118 118C 0.9600 . ?
C109 109A 0.9601 . ?
C109 109B 0.9600 . ?
C109 109C 0.9599 . ?
C105 C104 1.369(3) . ?
C105 H105 0.9299 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C103 C104 1.380(3) . ?
C103 H103 0.9301 . ?
C3 H3 0.9300 . ?
C8 C7 1.522(3) . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9599 . ?
C13 H13A 0.9598 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9599 . ?
C116 116A 0.9599 . ?
C116 116B 0.9600 . ?
C116 116C 0.9601 . ?
C104 H104 0.9299 . ?
C7 C10 1.524(3) . ?
C7 C9 1.526(3) . ?
C114 C111 1.524(3) . ?
C114 114A 0.9600 . ?
C114 114B 0.9600 . ?
C114 114C 0.9600 . ?
C113 C111 1.522(3) . ?
C113 113A 0.9601 . ?
C113 113B 0.9600 . ?
C113 113C 0.9602 . ?
C111 C112 1.527(3) . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9599 . ?
C108 108A 0.9600 . ?
C108 108B 0.9600 . ?
C108 108C 0.9600 . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9601 . ?
C110 110A 0.9600 . ?
C110 110B 0.9599 . ?
C110 110C 0.9600 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9601 . ?
C14 H14A 0.9601 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9599 . ?
C112 112A 0.9600 . ?
C112 112B 0.9599 . ?
C112 112C 0.9602 . ?
