#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:48:51 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569173.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_1569173
loop_
_publ_author_name
'Evans, Matthew J.'
'Anker, Mathew D.'
'McMullin, Claire L.'
'Coles, Martyn P.'
_publ_section_title
;
 Controlled reductive C-C coupling of isocyanides promoted by an aluminyl
 anion.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6278
_journal_page_last               6288
_journal_paper_doi               10.1039/d3sc01387a
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C61 H91 Al K N5 O Si2, C7 H8'
_chemical_formula_sum            'C68 H99 Al K N5 O Si2'
_chemical_formula_weight         1124.78
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2021-11-25T13:00:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 136.513(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.4496(7)
_cell_length_b                   12.44536(9)
_cell_length_c                   20.2703(4)
_cell_measurement_reflns_used    14004
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.161
_cell_measurement_theta_min      4.489
_cell_measurement_wavelength     1.54184
_cell_volume                     6328.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_measured_fraction_theta_full 0.9767
_diffrn_measured_fraction_theta_max 0.6296
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0440675
_diffrn_orient_matrix_UB_12      0.0860232
_diffrn_orient_matrix_UB_13      0.0535898
_diffrn_orient_matrix_UB_21      0.0420333
_diffrn_orient_matrix_UB_22      -0.0888023
_diffrn_orient_matrix_UB_23      0.0445895
_diffrn_orient_matrix_UB_31      -0.0079556
_diffrn_orient_matrix_UB_32      0.007489
_diffrn_orient_matrix_UB_33      -0.0855375
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20829
_diffrn_reflns_point_group_measured_fraction_full 0.644
_diffrn_reflns_point_group_measured_fraction_max 0.633
_diffrn_reflns_theta_full        73.8322
_diffrn_reflns_theta_max         73.29
_diffrn_reflns_theta_min         3.524
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 1672 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     716
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0355P)²+1.7151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                7878
_reflns_number_total             8059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01387a2.cif
_cod_data_source_block           compound-5-toluene
_cod_depositor_comments
'Adding full bibliography for 1569168--1569174.cif.'
_cod_original_cell_volume        6328.05(18)
_cod_database_code               1569173
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
K K 0.76653(2) 0.67100(4) 1.24957(3) 0.02835(9) Uani 1 d . .
Si1 Si 0.57982(2) 0.95379(4) 0.82437(3) 0.01536(9) Uani 1 d . .
Si2 Si 0.63760(2) 0.94510(4) 0.76974(3) 0.01422(9) Uani 1 d . .
Al Al 0.64950(2) 0.76626(4) 0.88113(3) 0.01196(9) Uani 1 d . .
O O 0.62731(5) 0.98370(10) 0.83301(9) 0.0167(2) Uani 1 d . .
N1 N 0.58398(6) 0.81605(11) 0.83111(11) 0.0147(3) Uani 1 d . .
N2 N 0.65605(6) 0.81247(12) 0.80133(10) 0.0140(3) Uani 1 d . .
N3 N 0.78170(6) 0.52792(12) 1.17040(11) 0.0175(3) Uani 1 d . .
N4 N 0.66550(6) 0.62322(11) 0.92117(11) 0.0147(3) Uani 1 d . .
N5 N 0.75183(6) 0.79685(13) 1.11905(11) 0.0180(3) Uani 1 d . .
C1 C 0.54598(7) 0.74964(14) 0.81477(13) 0.0160(3) Uani 1 d . .
C2 C 0.55484(7) 0.71465(15) 0.89199(14) 0.0192(3) Uani 1 d . .
C3 C 0.51811(8) 0.64605(18) 0.87441(16) 0.0281(4) Uani 1 d . .
H3 H 0.5246 0.6222 0.9267 0.034 Uiso 1 calc . .
C4 C 0.47247(9) 0.6121(2) 0.78257(18) 0.0348(5) Uani 1 d . .
H4 H 0.4481 0.565 0.7718 0.042 Uiso 1 calc . .
C5 C 0.46302(8) 0.64790(19) 0.70685(16) 0.0292(4) Uani 1 d . .
H5 H 0.4315 0.6255 0.6437 0.035 Uiso 1 calc . .
C6 C 0.49846(7) 0.71605(16) 0.72037(14) 0.0200(4) Uani 1 d . .
C7 C 0.60132(7) 0.75406(16) 0.99422(14) 0.0204(4) Uani 1 d . .
H7 H 0.6247 0.7997 0.9961 0.024 Uiso 1 calc . .
C8 C 0.63520(8) 0.66225(17) 1.06617(15) 0.0255(4) Uani 1 d . .
H8A H 0.6612 0.6912 1.1315 0.038 Uiso 1 calc . .
H8B H 0.654 0.6262 1.0545 0.038 Uiso 1 calc . .
H8C H 0.6121 0.6105 1.0586 0.038 Uiso 1 calc . .
C9 C 0.58120(9) 0.82333(18) 1.02513(16) 0.0299(4) Uani 1 d . .
H9A H 0.5575 0.8794 0.9771 0.045 Uiso 1 calc . .
H9B H 0.6116 0.8568 1.0872 0.045 Uiso 1 calc . .
H9C H 0.5616 0.7782 1.0309 0.045 Uiso 1 calc . .
C10 C 0.48313(7) 0.75298(16) 0.63128(13) 0.0222(4) Uani 1 d . .
H10 H 0.5124 0.7996 0.6521 0.027 Uiso 1 calc . .
C11 C 0.47493(9) 0.65981(19) 0.57255(15) 0.0315(4) Uani 1 d . .
H11A H 0.508 0.6184 0.612 0.047 Uiso 1 calc . .
H11B H 0.4651 0.6881 0.5163 0.047 Uiso 1 calc . .
H11C H 0.4464 0.6131 0.5516 0.047 Uiso 1 calc . .
C12 C 0.43135(8) 0.81939(18) 0.56504(15) 0.0278(4) Uani 1 d . .
H12A H 0.4012 0.7722 0.536 0.042 Uiso 1 calc . .
H12B H 0.4257 0.8527 0.5145 0.042 Uiso 1 calc . .
H12C H 0.4342 0.8755 0.6025 0.042 Uiso 1 calc . .
C13 C 0.59566(8) 1.02489(16) 0.92335(16) 0.0244(4) Uani 1 d . .
H13A H 0.627 0.9918 0.9847 0.037 Uiso 1 calc . .
H13B H 0.5652 1.0197 0.9137 0.037 Uiso 1 calc . .
H13C H 0.6031 1.1007 0.9237 0.037 Uiso 1 calc . .
C14 C 0.51595(7) 1.01816(16) 0.71411(15) 0.0259(4) Uani 1 d . .
H14A H 0.5211 1.096 0.7171 0.039 Uiso 1 calc . .
H14B H 0.488 1.0032 0.7103 0.039 Uiso 1 calc . .
H14C H 0.5053 0.989 0.6573 0.039 Uiso 1 calc . .
C15 C 0.68909(8) 1.03753(16) 0.80274(16) 0.0244(4) Uani 1 d . .
H15A H 0.6743 1.1102 0.7802 0.037 Uiso 1 calc . .
H15B H 0.6998 1.0127 0.7728 0.037 Uiso 1 calc . .
H15C H 0.7202 1.0383 0.8726 0.037 Uiso 1 calc . .
C16 C 0.57507(8) 0.97430(16) 0.64168(14) 0.0236(4) Uani 1 d . .
H16A H 0.5479 0.9208 0.6176 0.035 Uiso 1 calc . .
H16B H 0.5823 0.9714 0.6036 0.035 Uiso 1 calc . .
H16C H 0.5621 1.0461 0.6365 0.035 Uiso 1 calc . .
C17 C 0.68221(7) 0.75392(14) 0.78324(13) 0.0161(3) Uani 1 d . .
C18 C 0.65299(7) 0.69860(14) 0.69578(14) 0.0193(3) Uani 1 d . .
C19 C 0.68016(9) 0.63923(17) 0.68322(17) 0.0276(4) Uani 1 d . .
H19 H 0.6602 0.6009 0.625 0.033 Uiso 1 calc . .
C20 C 0.73510(9) 0.63461(18) 0.75275(19) 0.0316(5) Uani 1 d . .
H20 H 0.7528 0.5932 0.7431 0.038 Uiso 1 calc . .
C21 C 0.76381(8) 0.69147(17) 0.83662(16) 0.0269(4) Uani 1 d . .
H21 H 0.8016 0.6899 0.8843 0.032 Uiso 1 calc . .
C22 C 0.73870(8) 0.75130(15) 0.85320(14) 0.0199(3) Uani 1 d . .
C23 C 0.59288(8) 0.70838(16) 0.60900(14) 0.0231(4) Uani 1 d . .
H23 H 0.5775 0.7412 0.6298 0.028 Uiso 1 calc . .
C24 C 0.56456(9) 0.6017(2) 0.55876(16) 0.0320(5) Uani 1 d . .
H24A H 0.5764 0.5728 0.5318 0.048 Uiso 1 calc . .
H24B H 0.5259 0.6136 0.5072 0.048 Uiso 1 calc . .
H24C H 0.5732 0.5506 0.6052 0.048 Uiso 1 calc . .
C25 C 0.58157(12) 0.7833(2) 0.53544(18) 0.0402(6) Uani 1 d . .
H25A H 0.6033 0.8485 0.5678 0.06 Uiso 1 calc . .
H25B H 0.5437 0.8029 0.4858 0.06 Uiso 1 calc . .
H25C H 0.5905 0.7464 0.5059 0.06 Uiso 1 calc . .
C26 C 0.77408(7) 0.81226(16) 0.94677(14) 0.0211(4) Uani 1 d . .
H26 H 0.7505 0.8513 0.9477 0.025 Uiso 1 calc . .
C27 C 0.80910(8) 0.7359(2) 1.03217(17) 0.0317(5) Uani 1 d . .
H27A H 0.7866 0.6829 1.0253 0.048 Uiso 1 calc . .
H27B H 0.8294 0.7768 1.0914 0.048 Uiso 1 calc . .
H27C H 0.8338 0.6987 1.0346 0.048 Uiso 1 calc . .
C28 C 0.80928(8) 0.89599(17) 0.95804(15) 0.0262(4) Uani 1 d . .
H28A H 0.8352 0.8593 0.9637 0.039 Uiso 1 calc . .
H28B H 0.8281 0.9388 1.0158 0.039 Uiso 1 calc . .
H28C H 0.7869 0.9432 0.9018 0.039 Uiso 1 calc . .
C29 C 0.74891(7) 0.57537(14) 1.09147(13) 0.0165(3) Uani 1 d . .
C30 C 0.83699(7) 0.50602(15) 1.21804(13) 0.0180(3) Uani 1 d . .
C31 C 0.83929(8) 0.47058(18) 1.14899(14) 0.0254(4) Uani 1 d . .
H31A H 0.8227 0.5261 1.099 0.03 Uiso 1 calc . .
H31B H 0.8191 0.4028 1.117 0.03 Uiso 1 calc . .
C32 C 0.86154(8) 0.41773(17) 1.29297(15) 0.0255(4) Uani 1 d . .
H32A H 0.8409 0.3504 1.2609 0.031 Uiso 1 calc . .
H32B H 0.86 0.4393 1.338 0.031 Uiso 1 calc . .
C33 C 0.86923(7) 0.60946(16) 1.26910(14) 0.0229(4) Uani 1 d . .
H33A H 0.8678 0.6322 1.3139 0.027 Uiso 1 calc . .
H33B H 0.8535 0.6674 1.2213 0.027 Uiso 1 calc . .
C34 C 0.89775(8) 0.4535(2) 1.20435(15) 0.0297(4) Uani 1 d . .
H34 H 0.899 0.4316 1.1586 0.036 Uiso 1 calc . .
C35 C 0.92228(8) 0.36492(18) 1.27885(17) 0.0327(5) Uani 1 d . .
H35A H 0.9598 0.3528 1.3145 0.039 Uiso 1 calc . .
H35B H 0.9024 0.297 1.2465 0.039 Uiso 1 calc . .
C36 C 0.91991(8) 0.39864(19) 1.34867(16) 0.0303(5) Uani 1 d . .
H36 H 0.9358 0.3409 1.3976 0.036 Uiso 1 calc . .
C37 C 0.95157(8) 0.5027(2) 1.39844(15) 0.0312(5) Uani 1 d . .
H37A H 0.9511 0.5246 1.4448 0.037 Uiso 1 calc . .
H37B H 0.9891 0.4906 1.4343 0.037 Uiso 1 calc . .
C38 C 0.92747(8) 0.59153(17) 1.32470(16) 0.0280(4) Uani 1 d . .
H38 H 0.9482 0.6595 1.3579 0.034 Uiso 1 calc . .
C39 C 0.92902(8) 0.5581(2) 1.25425(17) 0.0317(5) Uani 1 d . .
H39A H 0.9664 0.5475 1.289 0.038 Uiso 1 calc . .
H39B H 0.9132 0.6154 1.2059 0.038 Uiso 1 calc . .
C40 C 0.71083(6) 0.64017(14) 1.01917(12) 0.0141(3) Uani 1 d . .
C41 C 0.64675(7) 0.51544(14) 0.88193(13) 0.0157(3) Uani 1 d . .
C42 C 0.59606(7) 0.52763(15) 0.77478(13) 0.0234(4) Uani 1 d . .
H42A H 0.6041 0.5691 0.7449 0.028 Uiso 1 calc . .
H42B H 0.5691 0.5682 0.7653 0.028 Uiso 1 calc . .
C43 C 0.63298(9) 0.45204(16) 0.92653(16) 0.0253(4) Uani 1 d . .
H43A H 0.6064 0.4923 0.9181 0.03 Uiso 1 calc . .
H43B H 0.6654 0.4429 0.9961 0.03 Uiso 1 calc . .
C44 C 0.68728(8) 0.45217(16) 0.89347(15) 0.0245(4) Uani 1 d . .
H44A H 0.7208 0.4438 0.9624 0.029 Uiso 1 calc . .
H44B H 0.6954 0.4923 0.8631 0.029 Uiso 1 calc . .
C45 C 0.57315(8) 0.41725(17) 0.72573(15) 0.0298(4) Uani 1 d . .
H45 H 0.5401 0.4273 0.6557 0.036 Uiso 1 calc . .
C46 C 0.55966(10) 0.35601(19) 0.77093(19) 0.0370(5) Uani 1 d . .
H46A H 0.5444 0.285 0.7396 0.044 Uiso 1 calc . .
H46B H 0.5328 0.3964 0.7616 0.044 Uiso 1 calc . .
C47 C 0.61026(11) 0.34088(18) 0.87831(18) 0.0346(5) Uani 1 d . .
H47 H 0.6015 0.3 0.9079 0.041 Uiso 1 calc . .
C48 C 0.65181(11) 0.27931(16) 0.89276(18) 0.0375(5) Uani 1 d . .
H48A H 0.6379 0.2071 0.8635 0.045 Uiso 1 calc . .
H48B H 0.6846 0.2701 0.9621 0.045 Uiso 1 calc . .
C49 C 0.66487(9) 0.34062(17) 0.84666(17) 0.0298(5) Uani 1 d . .
H49 H 0.692 0.2997 0.856 0.036 Uiso 1 calc . .
C50 C 0.61427(10) 0.35422(18) 0.73953(17) 0.0321(5) Uani 1 d . .
H50A H 0.6226 0.3932 0.7092 0.038 Uiso 1 calc . .
H50B H 0.5997 0.2828 0.7087 0.038 Uiso 1 calc . .
C51 C 0.71650(6) 0.76226(13) 1.03253(13) 0.0146(3) Uani 1 d . .
C52 C 0.76578(7) 0.91159(14) 1.14348(13) 0.0188(3) Uani 1 d . .
C53 C 0.82728(8) 0.91510(17) 1.22502(16) 0.0290(4) Uani 1 d . .
H53A H 0.8406 0.8687 1.2785 0.035 Uiso 1 calc . .
H53B H 0.8415 0.887 1.2013 0.035 Uiso 1 calc . .
C54 C 0.74570(8) 0.95496(16) 1.18390(14) 0.0237(4) Uani 1 d . .
H54A H 0.7592 0.909 1.2377 0.028 Uiso 1 calc . .
H54B H 0.7063 0.9527 1.1335 0.028 Uiso 1 calc . .
C55 C 0.74558(8) 0.98425(15) 1.06205(14) 0.0234(4) Uani 1 d . .
H55A H 0.7061 0.9838 1.0102 0.028 Uiso 1 calc . .
H55B H 0.7581 0.9566 1.0354 0.028 Uiso 1 calc . .
C56 C 0.84714(9) 1.03094(19) 1.26142(19) 0.0367(5) Uani 1 d . .
H56 H 0.887 1.032 1.3138 0.044 Uiso 1 calc . .
C57 C 0.82582(10) 1.07389(19) 1.29918(17) 0.0371(5) Uani 1 d . .
H57A H 0.8384 1.1485 1.3223 0.044 Uiso 1 calc . .
H57B H 0.8394 1.0293 1.3537 0.044 Uiso 1 calc . .
C58 C 0.76487(9) 1.07135(16) 1.21920(16) 0.0276(4) Uani 1 d . .
H58 H 0.751 1.0991 1.2442 0.033 Uiso 1 calc . .
C59 C 0.74457(9) 1.14265(16) 1.13636(16) 0.0288(4) Uani 1 d . .
H59A H 0.7051 1.1426 1.0845 0.035 Uiso 1 calc . .
H59B H 0.7569 1.2174 1.1591 0.035 Uiso 1 calc . .
C60 C 0.76566(9) 1.09997(17) 1.09797(17) 0.0297(4) Uani 1 d . .
H60 H 0.7524 1.1463 1.0439 0.036 Uiso 1 calc . .
C61 C 0.82653(10) 1.10104(19) 1.1783(2) 0.0390(5) Uani 1 d . .
H61A H 0.8404 1.0738 1.1538 0.047 Uiso 1 calc . .
H61B H 0.8394 1.1756 1.201 0.047 Uiso 1 calc . .
C62 C 0.88650(10) 0.7404(2) 1.48224(18) 0.0445(6) Uani 1 d . .
C63 C 0.88279(9) 0.6300(2) 1.48173(16) 0.0363(5) Uani 1 d . .
H63 H 0.9089 0.5871 1.4944 0.044 Uiso 1 calc . .
C64 C 0.84262(11) 0.5800(2) 1.46350(18) 0.0414(6) Uani 1 d . .
H64 H 0.8407 0.5038 1.4621 0.05 Uiso 1 calc . .
C65 C 0.80489(11) 0.6415(3) 1.4471(2) 0.0535(8) Uani 1 d . .
H65 H 0.777 0.6081 1.435 0.064 Uiso 1 calc . .
C66 C 0.80857(14) 0.7524(3) 1.4487(2) 0.0595(9) Uani 1 d . .
H66 H 0.7834 0.7955 1.4387 0.071 Uiso 1 calc . .
C67 C 0.84848(14) 0.8010(2) 1.4647(2) 0.0567(8) Uani 1 d . .
H67 H 0.8498 0.8771 1.4636 0.068 Uiso 1 calc . .
C68 C 0.93142(15) 0.7906(4) 1.5010(3) 0.0876(15) Uani 1 d . .
H68A H 0.9635 0.7459 1.5466 0.131 Uiso 1 calc . .
H68B H 0.939 0.8627 1.5277 0.131 Uiso 1 calc . .
H68C H 0.9208 0.7953 1.4406 0.131 Uiso 1 calc . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.213 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'
K K 0.3868 1.0657 '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
10 -3 -11 0.1157
-7 -8 1 0.0552
-14 1 13 0.1131
7 8 -1 0.0363
-17 0 1 0.021
-17 -1 13 0.1174
16 0 0 0.0384
19 1 -3 0.0495
12 0 -13 0.1169
3 -8 1 0.0444
16 -2 -13 0.121
14 4 0 0.0267
19 4 -5 0.0559
10 -6 0 0.0384
-9 6 -1 0.0309
13 7 -6 0.0578
-19 2 3 0.042
18 -2 -2 0.0475
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
N3 K N5 77.71(5) . . ?
N3 K C29 24.45(5) . . ?
N5 K C29 57.63(5) . . ?
N3 K C65 125.52(8) . . ?
N5 K C65 151.16(8) . . ?
C29 K C65 148.93(8) . . ?
N3 K C64 102.73(6) . . ?
N5 K C64 150.12(6) . . ?
C29 K C64 127.16(6) . . ?
C65 K C64 25.12(8) . . ?
N3 K C66 145.15(6) . . ?
N5 K C66 126.59(8) . . ?
C29 K C66 168.77(6) . . ?
C65 K C66 24.80(10) . . ?
C64 K C66 43.18(8) . . ?
N3 K C63 97.87(5) . . ?
N5 K C63 126.37(6) . . ?
C29 K C63 120.30(5) . . ?
C65 K C63 42.58(7) . . ?
C64 K C63 23.84(7) . . ?
C66 K C63 48.46(7) . . ?
N3 K C67 134.63(7) . . ?
N5 K C67 109.60(7) . . ?
C29 K C67 149.08(8) . . ?
C65 K C67 42.64(9) . . ?
C64 K C67 49.06(8) . . ?
C66 K C67 23.70(10) . . ?
C63 K C67 40.71(7) . . ?
N3 K C62 111.64(6) . . ?
N5 K C62 109.57(6) . . ?
C29 K C62 128.67(6) . . ?
C65 K C62 49.33(7) . . ?
C64 K C62 41.87(7) . . ?
C66 K C62 41.40(8) . . ?
C63 K C62 23.10(7) . . ?
C67 K C62 23.00(8) . . ?
N3 K C40 46.34(4) . . ?
N5 K C40 42.88(4) . . ?
C29 K C40 21.92(5) . . ?
C65 K C40 165.83(8) . . ?
C64 K C40 148.93(6) . . ?
C66 K C40 167.66(7) . . ?
C63 K C40 140.04(5) . . ?
C67 K C40 151.24(7) . . ?
C62 K C40 140.62(6) . . ?
N3 K C51 67.30(4) . . ?
N5 K C51 19.31(4) . . ?
C29 K C51 43.97(4) . . ?
C65 K C51 167.09(8) . . ?
C64 K C51 163.72(6) . . ?
C66 K C51 143.01(7) . . ?
C63 K C51 141.26(5) . . ?
C67 K C51 128.67(7) . . ?
C62 K C51 127.99(6) . . ?
C40 K C51 25.19(4) . . ?
O Si1 N1 101.03(7) . . ?
O Si1 C13 107.30(8) . . ?
N1 Si1 C13 116.64(9) . . ?
O Si1 C14 109.28(8) . . ?
N1 Si1 C14 118.91(8) . . ?
C13 Si1 C14 103.18(10) . . ?
O Si2 N2 103.77(7) . . ?
O Si2 C15 106.22(8) . . ?
N2 Si2 C15 116.03(8) . . ?
O Si2 C16 106.74(8) . . ?
N2 Si2 C16 117.24(8) . . ?
C15 Si2 C16 105.95(9) . . ?
N4 Al N2 118.00(7) . . ?
N4 Al N1 114.77(7) . . ?
N2 Al N1 109.58(7) . . ?
N4 Al C51 71.34(7) . . ?
N2 Al C51 121.17(7) . . ?
N1 Al C51 117.50(7) . . ?
N4 Al C40 33.72(6) . . ?
N2 Al C40 125.86(6) . . ?
N1 Al C40 124.14(6) . . ?
C51 Al C40 37.68(6) . . ?
Si2 O Si1 131.68(8) . . ?
C1 N1 Si1 122.92(11) . . ?
C1 N1 Al 124.53(11) . . ?
Si1 N1 Al 111.88(8) . . ?
C17 N2 Si2 122.79(12) . . ?
C17 N2 Al 125.56(12) . . ?
Si2 N2 Al 110.67(8) . . ?
C29 N3 C30 120.05(16) . . ?
C29 N3 K 91.79(11) . . ?
C30 N3 K 119.67(11) . . ?
C40 N4 C41 121.22(14) . . ?
C40 N4 Al 98.53(11) . . ?
C41 N4 Al 140.21(12) . . ?
C51 N5 C52 122.94(16) . . ?
C51 N5 K 115.02(12) . . ?
C52 N5 K 116.46(11) . . ?
C2 C1 C6 118.30(16) . . ?
C2 C1 N1 121.01(16) . . ?
C6 C1 N1 120.69(16) . . ?
C3 C2 C1 119.80(18) . . ?
C3 C2 C7 117.29(17) . . ?
C1 C2 C7 122.80(16) . . ?
C4 C3 C2 121.54(19) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 118.90(19) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 119.49(18) . . ?
C5 C6 C10 117.33(17) . . ?
C1 C6 C10 123.16(16) . . ?
C2 C7 C9 110.42(16) . . ?
C2 C7 C8 112.88(16) . . ?
C9 C7 C8 108.99(16) . . ?
C2 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 113.01(17) . . ?
C6 C10 C12 111.04(16) . . ?
C11 C10 C12 107.74(16) . . ?
C6 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 117.85(16) . . ?
C18 C17 N2 121.82(16) . . ?
C22 C17 N2 120.32(16) . . ?
C19 C18 C17 119.67(18) . . ?
C19 C18 C23 116.58(18) . . ?
C17 C18 C23 123.48(16) . . ?
C20 C19 C18 122.0(2) . . ?
C20 C19 H19 119 . . ?
C18 C19 H19 119 . . ?
C19 C20 C21 118.57(19) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 121.75(19) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 120.04(18) . . ?
C21 C22 C26 117.25(17) . . ?
C17 C22 C26 122.71(16) . . ?
C18 C23 C24 114.22(17) . . ?
C18 C23 C25 108.49(18) . . ?
C24 C23 C25 107.68(18) . . ?
C18 C23 H23 108.8 . . ?
C24 C23 H23 108.8 . . ?
C25 C23 H23 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 111.16(18) . . ?
C22 C26 C28 112.78(16) . . ?
C27 C26 C28 109.48(16) . . ?
C22 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C40 163.75(19) . . ?
N3 C29 K 63.77(10) . . ?
C40 C29 K 100.28(12) . . ?
N3 C30 C31 113.86(15) . . ?
N3 C30 C32 108.34(14) . . ?
C31 C30 C32 108.72(16) . . ?
N3 C30 C33 107.25(15) . . ?
C31 C30 C33 109.70(16) . . ?
C32 C30 C33 108.86(16) . . ?
C30 C31 C34 109.80(16) . . ?
C30 C31 H31A 109.7 . . ?
C34 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C34 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C30 C32 C36 109.88(16) . . ?
C30 C32 H32A 109.7 . . ?
C36 C32 H32A 109.7 . . ?
C30 C32 H32B 109.7 . . ?
C36 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C30 C33 C38 110.39(16) . . ?
C30 C33 H33A 109.6 . . ?
C38 C33 H33A 109.6 . . ?
C30 C33 H33B 109.6 . . ?
C38 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C39 109.82(18) . . ?
C35 C34 C31 109.11(18) . . ?
C39 C34 C31 109.71(18) . . ?
C35 C34 H34 109.4 . . ?
C39 C34 H34 109.4 . . ?
C31 C34 H34 109.4 . . ?
C34 C35 C36 109.23(17) . . ?
C34 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C37 C36 C35 108.61(18) . . ?
C37 C36 C32 109.45(18) . . ?
C35 C36 C32 109.73(18) . . ?
C37 C36 H36 109.7 . . ?
C35 C36 H36 109.7 . . ?
C32 C36 H36 109.7 . . ?
C38 C37 C36 110.20(17) . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 C39 109.45(19) . . ?
C37 C38 C33 109.39(17) . . ?
C39 C38 C33 108.83(17) . . ?
C37 C38 H38 109.7 . . ?
C39 C38 H38 109.7 . . ?
C33 C38 H38 109.7 . . ?
C38 C39 C34 109.54(18) . . ?
C38 C39 H39A 109.8 . . ?
C34 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C34 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C29 C40 N4 133.27(17) . . ?
C29 C40 C51 120.48(16) . . ?
N4 C40 C51 105.64(14) . . ?
C29 C40 Al 170.58(13) . . ?
N4 C40 Al 47.75(8) . . ?
C51 C40 Al 57.98(9) . . ?
C29 C40 K 57.80(10) . . ?
N4 C40 K 148.51(11) . . ?
C51 C40 K 77.45(9) . . ?
Al C40 K 127.35(6) . . ?
N4 C41 C42 106.87(14) . . ?
N4 C41 C43 112.19(15) . . ?
C42 C41 C43 108.31(16) . . ?
N4 C41 C44 111.82(14) . . ?
C42 C41 C44 107.77(16) . . ?
C43 C41 C44 109.68(16) . . ?
C41 C42 C45 111.08(16) . . ?
C41 C42 H42A 109.4 . . ?
C45 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C45 C42 H42B 109.4 . . ?
H42A C42 H42B 108 . . ?
C41 C43 C47 110.04(17) . . ?
C41 C43 H43A 109.7 . . ?
C47 C43 H43A 109.7 . . ?
C41 C43 H43B 109.7 . . ?
C47 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C41 C44 C49 110.30(16) . . ?
C41 C44 H44A 109.6 . . ?
C49 C44 H44A 109.6 . . ?
C41 C44 H44B 109.6 . . ?
C49 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C50 109.60(19) . . ?
C46 C45 C42 108.61(19) . . ?
C50 C45 C42 109.86(17) . . ?
C46 C45 H45 109.6 . . ?
C50 C45 H45 109.6 . . ?
C42 C45 H45 109.6 . . ?
C45 C46 C47 109.56(18) . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C48 C47 C46 109.8(2) . . ?
C48 C47 C43 109.11(19) . . ?
C46 C47 C43 109.23(19) . . ?
C48 C47 H47 109.6 . . ?
C46 C47 H47 109.6 . . ?
C43 C47 H47 109.6 . . ?
C47 C48 C49 109.80(18) . . ?
C47 C48 H48A 109.7 . . ?
C49 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
C49 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C48 C49 C50 109.6(2) . . ?
C48 C49 C44 109.60(19) . . ?
C50 C49 C44 109.25(18) . . ?
C48 C49 H49 109.5 . . ?
C50 C49 H49 109.5 . . ?
C44 C49 H49 109.5 . . ?
C45 C50 C49 109.23(18) . . ?
C45 C50 H50A 109.8 . . ?
C49 C50 H50A 109.8 . . ?
C45 C50 H50B 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
N5 C51 C40 116.63(16) . . ?
N5 C51 Al 158.43(14) . . ?
C40 C51 Al 84.35(10) . . ?
N5 C51 K 45.67(10) . . ?
C40 C51 K 77.36(9) . . ?
Al C51 K 145.64(7) . . ?
N5 C52 C55 115.65(15) . . ?
N5 C52 C54 109.68(15) . . ?
C55 C52 C54 109.02(15) . . ?
N5 C52 C53 105.42(15) . . ?
C55 C52 C53 109.16(17) . . ?
C54 C52 C53 107.59(16) . . ?
C56 C53 C52 110.61(17) . . ?
C56 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C52 C54 C58 110.26(17) . . ?
C52 C54 H54A 109.6 . . ?
C58 C54 H54A 109.6 . . ?
C52 C54 H54B 109.6 . . ?
C58 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C52 C55 C60 110.67(16) . . ?
C52 C55 H55A 109.5 . . ?
C60 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C60 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C61 C56 C57 109.3(2) . . ?
C61 C56 C53 108.8(2) . . ?
C57 C56 C53 109.5(2) . . ?
C61 C56 H56 109.7 . . ?
C57 C56 H56 109.7 . . ?
C53 C56 H56 109.7 . . ?
C56 C57 C58 109.69(19) . . ?
C56 C57 H57A 109.7 . . ?
C58 C57 H57A 109.7 . . ?
C56 C57 H57B 109.7 . . ?
C58 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C57 C58 C59 108.95(19) . . ?
C57 C58 C54 109.42(17) . . ?
C59 C58 C54 109.85(17) . . ?
C57 C58 H58 109.5 . . ?
C59 C58 H58 109.5 . . ?
C54 C58 H58 109.5 . . ?
C60 C59 C58 109.53(17) . . ?
C60 C59 H59A 109.8 . . ?
C58 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
C58 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
C61 C60 C59 109.34(19) . . ?
C61 C60 C55 109.71(18) . . ?
C59 C60 C55 108.85(17) . . ?
C61 C60 H60 109.6 . . ?
C59 C60 H60 109.6 . . ?
C55 C60 H60 109.6 . . ?
C56 C61 C60 110.09(19) . . ?
C56 C61 H61A 109.6 . . ?
C60 C61 H61A 109.6 . . ?
C56 C61 H61B 109.6 . . ?
C60 C61 H61B 109.6 . . ?
H61A C61 H61B 108.2 . . ?
C67 C62 C63 117.9(3) . . ?
C67 C62 C68 122.6(4) . . ?
C63 C62 C68 119.5(3) . . ?
C67 C62 K 75.36(17) . . ?
C63 C62 K 73.96(14) . . ?
C68 C62 K 120.4(2) . . ?
C64 C63 C62 122.2(2) . . ?
C64 C63 K 71.25(13) . . ?
C62 C63 K 82.94(14) . . ?
C64 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
K C63 H63 117.4 . . ?
C63 C64 C65 119.5(3) . . ?
C63 C64 K 84.90(14) . . ?
C65 C64 K 75.37(15) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
K C64 H64 109.8 . . ?
C66 C65 C64 118.8(3) . . ?
C66 C65 K 81.96(17) . . ?
C64 C65 K 79.51(15) . . ?
C66 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
K C65 H65 108.4 . . ?
C67 C66 C65 120.7(3) . . ?
C67 C66 K 83.99(19) . . ?
C65 C66 K 73.25(17) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
K C66 H66 113.4 . . ?
C62 C67 C66 120.8(3) . . ?
C62 C67 K 81.64(17) . . ?
C66 C67 K 72.31(19) . . ?
C62 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
K C67 H67 117.1 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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
K N3 2.7092(17) . ?
K N5 2.7718(17) . ?
K C29 3.0188(19) . ?
K C65 3.162(3) . ?
K C64 3.214(2) . ?
K C66 3.270(3) . ?
K C63 3.380(2) . ?
K C67 3.414(3) . ?
K C62 3.491(3) . ?
K C40 3.5102(18) . ?
K C51 3.5114(18) . ?
Si1 O 1.6511(12) . ?
Si1 N1 1.7176(15) . ?
Si1 C13 1.860(2) . ?
Si1 C14 1.8725(19) . ?
Si2 O 1.6475(13) . ?
Si2 N2 1.7210(15) . ?
Si2 C15 1.8630(19) . ?
Si2 C16 1.8655(19) . ?
Al N4 1.8658(15) . ?
Al N2 1.8878(16) . ?
Al N1 1.8979(15) . ?
Al C51 2.1236(18) . ?
Al C40 2.4926(18) . ?
N1 C1 1.430(2) . ?
N2 C17 1.443(2) . ?
N3 C29 1.250(3) . ?
N3 C30 1.498(2) . ?
N4 C40 1.399(2) . ?
N4 C41 1.453(2) . ?
N5 C51 1.282(2) . ?
N5 C52 1.476(2) . ?
C1 C2 1.418(3) . ?
C1 C6 1.424(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.520(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.95 . ?
C4 C5 1.381(3) . ?
C4 H4 0.95 . ?
C5 C6 1.396(3) . ?
C5 H5 0.95 . ?
C6 C10 1.523(3) . ?
C7 C9 1.530(3) . ?
C7 C8 1.531(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.528(3) . ?
C10 C12 1.540(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.418(3) . ?
C17 C22 1.419(3) . ?
C18 C19 1.399(3) . ?
C18 C23 1.522(3) . ?
C19 C20 1.380(3) . ?
C19 H19 0.95 . ?
C20 C21 1.380(3) . ?
C20 H20 0.95 . ?
C21 C22 1.397(3) . ?
C21 H21 0.95 . ?
C22 C26 1.512(3) . ?
C23 C24 1.529(3) . ?
C23 C25 1.540(3) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.524(3) . ?
C26 C28 1.536(3) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C40 1.332(3) . ?
C30 C31 1.527(3) . ?
C30 C32 1.531(3) . ?
C30 C33 1.531(3) . ?
C31 C34 1.541(3) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C36 1.540(3) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C38 1.534(3) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.529(3) . ?
C34 C39 1.531(3) . ?
C34 H34 1 . ?
C35 C36 1.537(3) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.528(3) . ?
C36 H36 1 . ?
C37 C38 1.524(3) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.527(3) . ?
C38 H38 1 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C51 1.531(2) . ?
C41 C42 1.527(2) . ?
C41 C43 1.533(3) . ?
C41 C44 1.535(2) . ?
C42 C45 1.539(3) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C47 1.543(3) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C49 1.540(3) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 C46 1.522(4) . ?
C45 C50 1.527(3) . ?
C45 H45 1 . ?
C46 C47 1.533(4) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48 1.524(4) . ?
C47 H47 1 . ?
C48 C49 1.525(4) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 C50 1.528(3) . ?
C49 H49 1 . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C52 C55 1.523(3) . ?
C52 C54 1.539(3) . ?
C52 C53 1.544(3) . ?
C53 C56 1.540(3) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 C58 1.540(3) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 C60 1.538(3) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 C61 1.525(4) . ?
C56 C57 1.529(4) . ?
C56 H56 1 . ?
C57 C58 1.529(3) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 C59 1.533(3) . ?
C58 H58 1 . ?
C59 C60 1.532(3) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 C61 1.527(3) . ?
C60 H60 1 . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 C67 1.379(5) . ?
C62 C63 1.380(4) . ?
C62 C68 1.521(5) . ?
C63 C64 1.372(4) . ?
C63 H63 0.95 . ?
C64 C65 1.388(4) . ?
C64 H64 0.95 . ?
C65 C66 1.385(5) . ?
C65 H65 0.95 . ?
C66 C67 1.380(6) . ?
C66 H66 0.95 . ?
C67 H67 0.95 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
