#------------------------------------------------------------------------------
#$Date: 2020-03-05 00:39:26 +0100 (jue 05 de mar de 2020) $
#$Revision: 248839 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/58/7125829.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_7125829
loop_
_publ_author_name
'Anker, Mathew D.'
'Schwamm, Ryan J.'
'Coles, Martyn P.'
_publ_section_title
;
 Synthesis and reactivity of a terminal aluminium-imide bond.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2288
_journal_page_last               2291
_journal_paper_doi               10.1039/c9cc09214e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C74 H114 Al2 K2 N6 O2 Si4, 2(C6 H14)'
_chemical_formula_sum            'C86 H142 Al2 K2 N6 O2 Si4'
_chemical_formula_weight         1536.58
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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             2018-07-06T11:05:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-11-25 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.7014(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.00568(11)
_cell_length_b                   19.41913(17)
_cell_length_c                   19.00129(17)
_cell_measurement_reflns_used    18864
_cell_measurement_temperature    119.94(16)
_cell_measurement_theta_max      73.481
_cell_measurement_theta_min      4.336
_cell_measurement_wavelength     1.54184
_cell_volume                     4619.87(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      119.94(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0292281
_diffrn_orient_matrix_UB_12      0.0560635
_diffrn_orient_matrix_UB_13      -0.0594548
_diffrn_orient_matrix_UB_21      -0.0340919
_diffrn_orient_matrix_UB_22      0.048267
_diffrn_orient_matrix_UB_23      0.0540355
_diffrn_orient_matrix_UB_31      0.1145043
_diffrn_orient_matrix_UB_32      0.0286254
_diffrn_orient_matrix_UB_33      0.0253995
_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  0.0279
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35415
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        68.1328
_diffrn_reflns_theta_max         68.2507
_diffrn_reflns_theta_min         3.6993
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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            colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0395P)²+1.4261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                7718
_reflns_number_total             8467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09214e2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
'Adding full bibliography for 7125829--7125830.cif.'
_cod_original_sg_symbol_H-M      'P 2/n '
_cod_database_code               7125829
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
K K 0.41592(2) 0.32233(2) 0.29708(2) 0.02977(8) Uani 1 d
Si1 Si 0.60754(3) 0.20975(2) 0.57689(2) 0.02297(8) Uani 1 d
Si2 Si 0.47103(3) 0.29075(2) 0.65324(2) 0.02587(9) Uani 1 d
Al Al 0.39282(3) 0.28107(2) 0.48801(2) 0.01852(8) Uani 1 d
O O 0.56520(7) 0.23731(6) 0.64502(5) 0.0312(2) Uani 1 d
N1 N 0.52789(8) 0.24793(5) 0.49750(6) 0.0205(2) Uani 1 d
N2 N 0.36494(8) 0.28014(6) 0.57685(6) 0.0211(2) Uani 1 d
N3 N 0.31705(8) 0.31198(6) 0.40504(6) 0.0228(2) Uani 1 d
C1 C 0.56763(9) 0.24674(7) 0.43382(7) 0.0222(3) Uani 1 d
C2 C 0.63645(10) 0.29978(8) 0.42260(8) 0.0274(3) Uani 1 d
C3 C 0.67371(11) 0.29774(9) 0.36022(9) 0.0369(3) Uani 1 d
H3 H 0.7206 0.3329 0.3529 0.044 Uiso 1 calc
C4 C 0.64409(12) 0.24594(10) 0.30902(8) 0.0401(4) Uani 1 d
H4 H 0.67 0.2457 0.2668 0.048 Uiso 1 calc
C5 C 0.57670(12) 0.19453(9) 0.31938(8) 0.0340(3) Uani 1 d
H5 H 0.5561 0.1591 0.2839 0.041 Uiso 1 calc
C6 C 0.53793(10) 0.19361(7) 0.38140(7) 0.0256(3) Uani 1 d
C7 C 0.66721(11) 0.36014(8) 0.47463(8) 0.0334(3) Uani 1 d
H7 H 0.6521 0.3469 0.5217 0.04 Uiso 1 calc
C8 C 0.78654(13) 0.37799(10) 0.49151(11) 0.0504(4) Uani 1 d
H8A H 0.8291 0.3361 0.5056 0.076 Uiso 1 calc
H8B H 0.8051 0.4113 0.5317 0.076 Uiso 1 calc
H8C H 0.8015 0.398 0.448 0.076 Uiso 1 calc
C9 C 0.59800(15) 0.42271(9) 0.44422(11) 0.0468(4) Uani 1 d
H9A H 0.6072 0.4347 0.3962 0.07 Uiso 1 calc
H9B H 0.6196 0.4618 0.4776 0.07 Uiso 1 calc
H9C H 0.5228 0.4118 0.4393 0.07 Uiso 1 calc
C10 C 0.46351(11) 0.13531(7) 0.38839(8) 0.0294(3) Uani 1 d
H10 H 0.4468 0.1402 0.4365 0.035 Uiso 1 calc
C11 C 0.51563(15) 0.06475(8) 0.38672(10) 0.0445(4) Uani 1 d
H11A H 0.5255 0.0567 0.3381 0.067 Uiso 1 calc
H11B H 0.4695 0.0288 0.3978 0.067 Uiso 1 calc
H11C H 0.5852 0.0636 0.4233 0.067 Uiso 1 calc
C12 C 0.35819(12) 0.13925(9) 0.32787(9) 0.0370(3) Uani 1 d
H12A H 0.3242 0.184 0.3301 0.056 Uiso 1 calc
H12B H 0.3104 0.1023 0.3347 0.056 Uiso 1 calc
H12C H 0.3726 0.134 0.2801 0.056 Uiso 1 calc
C13 C 0.75159(11) 0.23166(9) 0.59533(9) 0.0360(3) Uani 1 d
H13A H 0.762 0.2806 0.6076 0.054 Uiso 1 calc
H13B H 0.7757 0.222 0.5517 0.054 Uiso 1 calc
H13C H 0.793 0.2039 0.6363 0.054 Uiso 1 calc
C14 C 0.59943(12) 0.11418(8) 0.57645(8) 0.0335(3) Uani 1 d
H14A H 0.6285 0.0968 0.6263 0.05 Uiso 1 calc
H14B H 0.6408 0.0955 0.5448 0.05 Uiso 1 calc
H14C H 0.5247 0.0999 0.5581 0.05 Uiso 1 calc
C15 C 0.53018(14) 0.37882(9) 0.65593(10) 0.0442(4) Uani 1 d
H15A H 0.5963 0.3812 0.6957 0.066 Uiso 1 calc
H15B H 0.4793 0.413 0.6642 0.066 Uiso 1 calc
H15C H 0.546 0.3883 0.6093 0.066 Uiso 1 calc
C16 C 0.43743(13) 0.27038(10) 0.73935(8) 0.0403(4) Uani 1 d
H16A H 0.4152 0.2221 0.7387 0.061 Uiso 1 calc
H16B H 0.379 0.3002 0.7443 0.061 Uiso 1 calc
H16C H 0.5002 0.278 0.7808 0.061 Uiso 1 calc
C17 C 0.25885(10) 0.26307(7) 0.58114(6) 0.0208(2) Uani 1 d
C18 C 0.18082(11) 0.31501(7) 0.57362(7) 0.0238(3) Uani 1 d
C19 C 0.07753(11) 0.29644(8) 0.57404(8) 0.0289(3) Uani 1 d
H19 H 0.0245 0.3312 0.5686 0.035 Uiso 1 calc
C20 C 0.05047(11) 0.22869(8) 0.58220(8) 0.0311(3) Uani 1 d
H20 H -0.0206 0.217 0.5819 0.037 Uiso 1 calc
C21 C 0.12714(11) 0.17813(7) 0.59075(8) 0.0288(3) Uani 1 d
H21 H 0.1086 0.1317 0.597 0.035 Uiso 1 calc
C22 C 0.23172(10) 0.19400(7) 0.59038(7) 0.0239(3) Uani 1 d
C23 C 0.20797(12) 0.39039(7) 0.56817(8) 0.0294(3) Uani 1 d
H23 H 0.2686 0.3932 0.5453 0.035 Uiso 1 calc
C24 C 0.24555(13) 0.42119(8) 0.64499(9) 0.0389(3) Uani 1 d
H24A H 0.1869 0.4198 0.6683 0.058 Uiso 1 calc
H24B H 0.2677 0.469 0.6417 0.058 Uiso 1 calc
H24C H 0.3061 0.3945 0.6742 0.058 Uiso 1 calc
C25 C 0.11564(14) 0.43297(8) 0.52171(9) 0.0400(4) Uani 1 d
H25A H 0.0866 0.4102 0.4745 0.06 Uiso 1 calc
H25B H 0.1415 0.4789 0.5138 0.06 Uiso 1 calc
H25C H 0.0596 0.4371 0.5471 0.06 Uiso 1 calc
C26 C 0.31083(11) 0.13518(7) 0.59671(8) 0.0282(3) Uani 1 d
H26 H 0.3836 0.1556 0.6041 0.034 Uiso 1 calc
C27 C 0.31365(15) 0.08806(9) 0.66184(10) 0.0451(4) Uani 1 d
H27A H 0.328 0.1156 0.7067 0.068 Uiso 1 calc
H27B H 0.3702 0.0536 0.6665 0.068 Uiso 1 calc
H27C H 0.2446 0.0648 0.6541 0.068 Uiso 1 calc
C28 C 0.28541(12) 0.09305(8) 0.52613(9) 0.0358(3) Uani 1 d
H28A H 0.214 0.0729 0.5173 0.054 Uiso 1 calc
H28B H 0.3383 0.0562 0.5307 0.054 Uiso 1 calc
H28C H 0.2877 0.1231 0.4851 0.054 Uiso 1 calc
C29 C 0.21772(10) 0.33955(7) 0.37770(6) 0.0219(3) Uani 1 d
C30 C 0.20317(11) 0.40947(7) 0.35239(7) 0.0255(3) Uani 1 d
C31 C 0.10137(12) 0.43718(7) 0.32473(7) 0.0295(3) Uani 1 d
H31 H 0.0951 0.4835 0.3079 0.035 Uiso 1 calc
C32 C 0.00878(11) 0.40005(8) 0.32070(7) 0.0299(3) Uani 1 d
C33 C 0.02142(11) 0.33202(8) 0.34447(7) 0.0269(3) Uani 1 d
H33 H -0.0406 0.3056 0.3428 0.032 Uiso 1 calc
C34 C 0.12116(10) 0.30090(7) 0.37059(7) 0.0233(3) Uani 1 d
C35 C 0.29838(12) 0.45620(7) 0.36185(9) 0.0343(3) Uani 1 d
H35A H 0.3363 0.4447 0.3253 0.051 Uiso 1 calc
H35B H 0.3465 0.4501 0.411 0.051 Uiso 1 calc
H35C H 0.2743 0.5042 0.3554 0.051 Uiso 1 calc
C36 C -0.10050(13) 0.43253(10) 0.29455(9) 0.0429(4) Uani 1 d
H36A H -0.1244 0.4475 0.3368 0.064 Uiso 1 calc
H36B H -0.1511 0.3988 0.2662 0.064 Uiso 1 calc
H36C H -0.0969 0.4724 0.2637 0.064 Uiso 1 calc
C37 C 0.12597(11) 0.22675(7) 0.39383(8) 0.0279(3) Uani 1 d
H37A H 0.1518 0.2239 0.4472 0.042 Uiso 1 calc
H37B H 0.1748 0.2016 0.3718 0.042 Uiso 1 calc
H37C H 0.0545 0.2064 0.3776 0.042 Uiso 1 calc
C38 C -0.16880(15) 0.12082(12) 0.44236(10) 0.0562(5) Uani 1 d
H38A H -0.1903 0.0819 0.468 0.084 Uiso 1 calc
H38B H -0.229 0.1527 0.4261 0.084 Uiso 1 calc
H38C H -0.1086 0.1448 0.4755 0.084 Uiso 1 calc
C39 C -0.13583(13) 0.09466(9) 0.37682(9) 0.0397(4) Uani 1 d
H39A H -0.1178 0.1345 0.3498 0.048 Uiso 1 calc
H39B H -0.197 0.0704 0.3438 0.048 Uiso 1 calc
C40 C -0.04084(12) 0.04617(9) 0.39694(8) 0.0375(3) Uani 1 d
H40A H 0.0197 0.0703 0.4308 0.045 Uiso 1 calc
H40B H -0.0595 0.0062 0.4234 0.045 Uiso 1 calc
C41 C -0.00494(14) 0.02009(9) 0.33271(9) 0.0426(4) Uani 1 d
H41A H 0.0164 0.0601 0.3076 0.051 Uiso 1 calc
H41B H -0.0666 -0.0021 0.2978 0.051 Uiso 1 calc
C42 C 0.08663(14) -0.03060(10) 0.35115(10) 0.0462(4) Uani 1 d
H42A H 0.0656 -0.0708 0.3761 0.055 Uiso 1 calc
H42B H 0.1487 -0.0086 0.3858 0.055 Uiso 1 calc
C43 C 0.12045(16) -0.05571(12) 0.28533(11) 0.0580(5) Uani 1 d
H43A H 0.0611 -0.0805 0.2523 0.087 Uiso 1 calc
H43B H 0.1819 -0.0866 0.3015 0.087 Uiso 1 calc
H43C H 0.1403 -0.0162 0.2597 0.087 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
6 9 -2 0.0785
-8 -3 -1 0.09
-7 4 -4 0.0969
-2 11 -5 0.0742
-1 8 9 0.0477
8 4 -1 0.1072
1 -8 -9 0.0427
-8 2 7 0.0806
-1 8 9 0.0481
-2 -7 11 0.079
0 -5 11 0.0772
0 -12 -3 0.0484
5 -11 -3 0.0632
-1 -2 -11 0.0443
-7 -5 -1 0.0855
7 3 -9 0.0733
-2 11 6 0.0493
1 11 5 0.0554
6 -4 -10 0.0439
0 -7 -10 0.0365
-4 -7 -6 0.0564
0 -10 7 0.0728
0 2 12 0.0716
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
N3 K C33 167.81(4) . 2
N3 K C32 154.04(4) . 2
C33 K C32 26.39(4) 2 2
N3 K C34 142.22(3) . 2
C33 K C34 26.21(3) 2 2
C32 K C34 46.59(4) 2 2
N3 K C6 80.39(3) . .
C33 K C6 106.37(4) 2 .
C32 K C6 122.93(4) 2 .
C34 K C6 109.30(4) 2 .
N3 K C1 70.25(3) . .
C33 K C1 120.09(4) 2 .
C32 K C1 125.10(4) 2 .
C34 K C1 131.78(4) 2 .
C6 K C1 25.84(3) . .
N3 K C31 130.50(4) . 2
C33 K C31 44.81(4) 2 2
C32 K C31 25.59(4) 2 2
C34 K C31 52.32(4) 2 2
C6 K C31 148.48(4) . 2
C1 K C31 145.95(4) . 2
N3 K C5 105.63(4) . .
C33 K C5 80.91(4) 2 .
C32 K C5 98.74(4) 2 .
C34 K C5 86.94(4) 2 .
C6 K C5 25.48(4) . .
C1 K C5 44.90(3) . .
C31 K C5 123.77(4) 2 .
N3 K C2 86.52(3) . .
C33 K C2 105.47(4) 2 .
C32 K C2 102.15(4) 2 .
C34 K C2 126.73(4) 2 .
C6 K C2 44.98(4) . .
C1 K C2 25.61(3) . .
C31 K C2 120.48(4) 2 .
C5 K C2 51.55(4) . .
N3 K C4 121.46(4) . .
C33 K C4 68.38(4) 2 .
C32 K C4 79.12(4) 2 .
C34 K C4 84.09(4) 2 .
C6 K C4 44.21(4) . .
C1 K C4 51.72(3) . .
C31 K C4 104.65(4) 2 .
C5 K C4 24.56(4) . .
C2 K C4 43.82(4) . .
N3 K C3 111.13(4) . .
C33 K C3 80.74(4) 2 .
C32 K C3 80.91(4) 2 .
C34 K C3 102.40(4) 2 .
C6 K C3 51.27(4) . .
C1 K C3 44.20(3) . .
C31 K C3 103.46(4) 2 .
C5 K C3 43.18(4) . .
C2 K C3 24.80(4) . .
C4 K C3 24.34(4) . .
N3 K C30 118.71(3) . 2
C33 K C30 51.69(4) 2 2
C32 K C30 44.82(4) 2 2
C34 K C30 44.29(3) 2 2
C6 K C30 153.54(4) . 2
C1 K C30 169.91(3) . 2
C31 K C30 24.71(3) 2 2
C5 K C30 130.39(4) . 2
C2 K C30 145.10(3) . 2
C4 K C30 119.79(4) . 2
C3 K C30 125.72(4) . 2
O Si1 N1 107.33(5) . .
O Si1 C14 107.50(7) . .
N1 Si1 C14 113.58(6) . .
O Si1 C13 108.38(7) . .
N1 Si1 C13 113.41(6) . .
C14 Si1 C13 106.40(7) . .
O Si2 N2 106.96(5) . .
O Si2 C16 108.05(7) . .
N2 Si2 C16 113.15(6) . .
O Si2 C15 105.56(7) . .
N2 Si2 C15 111.22(7) . .
C16 Si2 C15 111.45(8) . .
N3 Al N2 130.02(5) . .
N3 Al N1 120.48(5) . .
N2 Al N1 109.35(5) . .
N3 Al K 39.51(4) . .
N2 Al K 166.69(4) . .
N1 Al K 81.20(3) . .
Si1 O Si2 134.72(6) . .
C1 N1 Si1 117.08(8) . .
C1 N1 Al 118.40(8) . .
Si1 N1 Al 124.22(6) . .
C17 N2 Si2 122.68(8) . .
C17 N2 Al 119.23(8) . .
Si2 N2 Al 117.71(6) . .
C29 N3 Al 137.07(9) . .
C29 N3 K 106.09(7) . .
Al N3 K 116.57(5) . .
C6 C1 C2 119.18(12) . .
C6 C1 N1 120.83(11) . .
C2 C1 N1 119.98(12) . .
C6 C1 K 76.66(7) . .
C2 C1 K 79.53(7) . .
N1 C1 K 113.37(7) . .
C3 C2 C1 119.01(14) . .
C3 C2 C7 118.96(13) . .
C1 C2 C7 121.98(12) . .
C3 C2 K 79.61(8) . .
C1 C2 K 74.85(7) . .
C7 C2 K 113.72(9) . .
C4 C3 C2 121.60(14) . .
C4 C3 K 77.60(9) . .
C2 C3 K 75.58(8) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
K C3 H3 118.4 . .
C5 C4 C3 119.65(13) . .
C5 C4 K 74.82(8) . .
C3 C4 K 78.07(9) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
K C4 H4 117.8 . .
C4 C5 C6 121.13(14) . .
C4 C5 K 80.63(9) . .
C6 C5 K 75.54(8) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
K C5 H5 114.8 . .
C5 C6 C1 119.43(13) . .
C5 C6 C10 117.77(13) . .
C1 C6 C10 122.80(12) . .
C5 C6 K 78.98(8) . .
C1 C6 K 77.50(7) . .
C10 C6 K 112.97(8) . .
C2 C7 C9 110.09(13) . .
C2 C7 C8 112.58(14) . .
C9 C7 C8 110.95(14) . .
C2 C7 H7 107.7 . .
C9 C7 H7 107.7 . .
C8 C7 H7 107.7 . .
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 111.64(12) . .
C6 C10 C12 111.00(12) . .
C11 C10 C12 109.84(12) . .
C6 C10 H10 108.1 . .
C11 C10 H10 108.1 . .
C12 C10 H10 108.1 . .
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 . .
C22 C17 C18 119.70(12) . .
C22 C17 N2 120.07(11) . .
C18 C17 N2 120.20(12) . .
C19 C18 C17 118.88(13) . .
C19 C18 C23 119.55(12) . .
C17 C18 C23 121.53(12) . .
C20 C19 C18 121.50(13) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C21 C20 C19 119.60(13) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C20 C21 C22 121.13(13) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C21 C22 C17 119.18(12) . .
C21 C22 C26 118.22(12) . .
C17 C22 C26 122.54(11) . .
C18 C23 C25 113.65(13) . .
C18 C23 C24 109.42(12) . .
C25 C23 C24 109.75(12) . .
C18 C23 H23 107.9 . .
C25 C23 H23 107.9 . .
C24 C23 H23 107.9 . .
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 C28 110.59(11) . .
C22 C26 C27 112.37(12) . .
C28 C26 C27 109.95(13) . .
C22 C26 H26 107.9 . .
C28 C26 H26 107.9 . .
C27 C26 H26 107.9 . .
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 C30 121.60(12) . .
N3 C29 C34 122.95(12) . .
C30 C29 C34 115.44(12) . .
N3 C29 K 121.76(8) . 2
C30 C29 K 76.97(7) . 2
C34 C29 K 69.28(7) . 2
N3 C29 K 50.89(6) . .
C30 C29 K 89.39(8) . .
C34 C29 K 131.69(8) . .
K C29 K 78.00(3) 2 .
C31 C30 C29 121.14(13) . .
C31 C30 C35 118.61(13) . .
C29 C30 C35 120.01(12) . .
C31 C30 K 72.40(8) . 2
C29 C30 K 78.02(7) . 2
C35 C30 K 126.11(9) . 2
C32 C31 C30 122.81(13) . .
C32 C31 K 72.89(8) . 2
C30 C31 K 82.90(8) . 2
C32 C31 H31 118.6 . .
C30 C31 H31 118.6 . .
K C31 H31 115.9 2 .
C31 C32 C33 116.80(12) . .
C31 C32 C36 121.76(14) . .
C33 C32 C36 121.40(14) . .
C31 C32 K 81.52(8) . 2
C33 C32 K 74.75(8) . 2
C36 C32 K 115.00(9) . 2
C32 C33 C34 122.93(13) . .
C32 C33 K 78.86(8) . 2
C34 C33 K 80.84(7) . 2
C32 C33 H33 118.5 . .
C34 C33 H33 118.5 . .
K C33 H33 111.7 2 .
C33 C34 C29 120.79(13) . .
C33 C34 C37 118.72(12) . .
C29 C34 C37 120.46(12) . .
C33 C34 K 72.95(7) . 2
C29 C34 K 85.18(7) . 2
C37 C34 K 114.25(8) . 2
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C32 C36 H36A 109.5 . .
C32 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C32 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C38 C39 C40 113.22(14) . .
C38 C39 H39A 108.9 . .
C40 C39 H39A 108.9 . .
C38 C39 H39B 108.9 . .
C40 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
C41 C40 C39 114.45(13) . .
C41 C40 H40A 108.6 . .
C39 C40 H40A 108.6 . .
C41 C40 H40B 108.6 . .
C39 C40 H40B 108.6 . .
H40A C40 H40B 107.6 . .
C40 C41 C42 115.37(14) . .
C40 C41 H41A 108.4 . .
C42 C41 H41A 108.4 . .
C40 C41 H41B 108.4 . .
C42 C41 H41B 108.4 . .
H41A C41 H41B 107.5 . .
C41 C42 C43 113.89(14) . .
C41 C42 H42A 108.8 . .
C43 C42 H42A 108.8 . .
C41 C42 H42B 108.8 . .
C43 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K N3 2.7074(11) .
K C33 3.0198(13) 2
K C32 3.0710(13) 2
K C34 3.1183(13) 2
K C6 3.1554(13) .
K C1 3.1662(13) .
K C31 3.1782(14) 2
K C5 3.1986(15) .
K C2 3.2255(14) .
K C4 3.2701(15) .
K C3 3.2759(15) .
K C30 3.3086(13) 2
Si1 O 1.6282(10) .
Si1 N1 1.7472(11) .
Si1 C14 1.8588(15) .
Si1 C13 1.8597(14) .
Si2 O 1.6446(10) .
Si2 N2 1.7232(11) .
Si2 C16 1.8471(15) .
Si2 C15 1.8703(17) .
Al N3 1.7251(11) .
Al N2 1.8200(11) .
Al N1 1.8333(10) .
N1 C1 1.4389(16) .
N2 C17 1.4426(15) .
N3 C29 1.3646(17) .
C1 C6 1.4134(19) .
C1 C2 1.4180(19) .
C2 C3 1.397(2) .
C2 C7 1.516(2) .
C3 C4 1.380(2) .
C3 H3 0.95 .
C4 C5 1.377(2) .
C4 H4 0.95 .
C5 C6 1.4016(19) .
C5 H5 0.95 .
C6 C10 1.518(2) .
C7 C9 1.529(2) .
C7 C8 1.537(2) .
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 1.533(2) .
C10 C12 1.534(2) .
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 C22 1.4099(19) .
C17 C18 1.4103(18) .
C18 C19 1.3931(19) .
C18 C23 1.5158(19) .
C19 C20 1.382(2) .
C19 H19 0.95 .
C20 C21 1.377(2) .
C20 H20 0.95 .
C21 C22 1.3965(18) .
C21 H21 0.95 .
C22 C26 1.5202(18) .
C23 C25 1.527(2) .
C23 C24 1.530(2) .
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 C28 1.529(2) .
C26 C27 1.531(2) .
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 C30 1.4359(18) .
C29 C34 1.4376(19) .
C29 K 3.3222(12) 2
C30 C31 1.3936(19) .
C30 C35 1.506(2) .
C30 K 3.3087(13) 2
C31 C32 1.388(2) .
C31 K 3.1782(14) 2
C31 H31 0.95 .
C32 C33 1.391(2) .
C32 C36 1.5108(19) .
C32 K 3.0711(13) 2
C33 C34 1.3950(19) .
C33 K 3.0198(13) 2
C33 H33 0.95 .
C34 C37 1.5025(19) .
C34 K 3.1183(13) 2
C35 H35A 0.98 .
C35 H35B 0.98 .
C35 H35C 0.98 .
C36 H36A 0.98 .
C36 H36B 0.98 .
C36 H36C 0.98 .
C37 H37A 0.98 .
C37 H37B 0.98 .
C37 H37C 0.98 .
C38 C39 1.511(2) .
C38 H38A 0.98 .
C38 H38B 0.98 .
C38 H38C 0.98 .
C39 C40 1.518(2) .
C39 H39A 0.99 .
C39 H39B 0.99 .
C40 C41 1.507(2) .
C40 H40A 0.99 .
C40 H40B 0.99 .
C41 C42 1.511(2) .
C41 H41A 0.99 .
C41 H41B 0.99 .
C42 C43 1.514(3) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 H43A 0.98 .
C43 H43B 0.98 .
C43 H43C 0.98 .
