# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-1a
_database_code_depnum_ccdc_archive 'CCDC 2247345'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;

_audit_creation_date             2023-03-08T15:21:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C29 H57 Al K N3 O Si2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C31 H51 Al K N3 O1.5 Si2'
_chemical_formula_weight         612

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.16775(17)
_cell_length_b                   13.05007(9)
_cell_length_c                   30.7237(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.7091(8)
_cell_angle_gamma                90
_cell_volume                     7105.83(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    25725
_cell_measurement_theta_min      4.806
_cell_measurement_theta_max      73.094
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 9 0.1518
3 -4 16 0.1424
4 0 17 0.1316
1 8 -5 0.1603
-4 0 -17 0.1119
-1 -8 2 0.1415
6 -5 9 0.1532
0 0 19 0.1143
-8 6 9 0.1619
-7 6 -3 0.1535
2 -1 -20 0.0908
7 -6 -11 0.1007
12 -1 -3 0.1313
8 -3 11 0.1444
-12 1 4 0.128
-3 3 -17 0.1254
4 5 -16 0.1319
11 3 1 0.1274
9 1 10 0.1312
-8 0 -11 0.1112
-8 -5 12 0.1156
8 6 -2 0.1293
8 3 9 0.1345
-2 4 -17 0.1247
1 -2 -19 0.0901
5 -7 -10 0.0969
6 -7 -1 0.1334
-11 3 6 0.1295
-1 -2 19 0.1115
11 -3 -5 0.1214
2 2 -20 0.1028
-8 1 17 0.1445
9 -1 -16 0.1277
-7 -5 -8 0.1675
-11 -2 7 0.1274
4 7 6 0.1513


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.405
_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_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0762441
_diffrn_orient_matrix_ub_12      0.0026665
_diffrn_orient_matrix_ub_13      0.0141374
_diffrn_orient_matrix_ub_21      -0.0152666
_diffrn_orient_matrix_ub_22      -0.1115098
_diffrn_orient_matrix_ub_23      -0.01589
_diffrn_orient_matrix_ub_31      0.0388499
_diffrn_orient_matrix_ub_32      -0.0386415
_diffrn_orient_matrix_ub_33      0.0467992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.036
_diffrn_reflns_number            48752
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.6942
_diffrn_reflns_theta_max         73.2957
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9844
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             7138
_reflns_number_gt                6775
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+5.4625P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7138
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.046

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 -0.03206(2) -0.06847(3) 0.22339(2) 0.04573(12) Uani 1 d . .
Si1 Si 0.02999(2) 0.20402(3) 0.44017(2) 0.02818(11) Uani 1 d . .
Si2 Si -0.12246(2) 0.11889(3) 0.39568(2) 0.02775(11) Uani 1 d . .
Al Al -0.02147(2) 0.19476(3) 0.33609(2) 0.02739(11) Uani 1 d . .
H1X H -0.0537(11) 0.2795(15) 0.2983(7) 0.038(5) Uiso 1 d . .
O O -0.05347(6) 0.15243(9) 0.43736(3) 0.0335(2) Uani 1 d . .
N1 N 0.03031(7) 0.25504(9) 0.38818(4) 0.0241(2) Uani 1 d . .
N2 N -0.08191(7) 0.09302(9) 0.35106(4) 0.0267(2) Uani 1 d . .
N3 N 0.05715(11) 0.08816(15) 0.26712(6) 0.0557(4) Uani 1 d . .
C1 C 0.06599(8) 0.35069(10) 0.38324(4) 0.0243(3) Uani 1 d . .
C2 C 0.14194(8) 0.35348(11) 0.37855(5) 0.0275(3) Uani 1 d . .
C3 C 0.17444(9) 0.44727(13) 0.37138(6) 0.0363(3) Uani 1 d . .
H3 H 0.2252 0.4486 0.3681 0.044 Uiso 1 calc . .
C4 C 0.13472(10) 0.53817(13) 0.36899(6) 0.0395(4) Uani 1 d . .
H4 H 0.1576 0.6011 0.3637 0.047 Uiso 1 calc . .
C5 C 0.06113(9) 0.53610(12) 0.37441(5) 0.0342(3) Uani 1 d . .
H5 H 0.0339 0.5986 0.3731 0.041 Uiso 1 calc . .
C6 C 0.02582(8) 0.44460(11) 0.38169(5) 0.0276(3) Uani 1 d . .
C7 C 0.19134(8) 0.25810(12) 0.38438(5) 0.0303(3) Uani 1 d . .
H7 H 0.1584 0.1974 0.3859 0.036 Uiso 1 calc . .
C8 C 0.23026(11) 0.24155(15) 0.34556(6) 0.0423(4) Uani 1 d . .
H8C H 0.2632 0.3 0.3435 0.064 Uiso 1 calc . .
H8B H 0.1921 0.2354 0.3177 0.064 Uiso 1 calc . .
H8A H 0.2604 0.1787 0.3506 0.064 Uiso 1 calc . .
C9 C 0.25003(10) 0.26485(14) 0.42858(6) 0.0423(4) Uani 1 d . .
H9C H 0.2244 0.2773 0.453 0.063 Uiso 1 calc . .
H9B H 0.285 0.3213 0.4271 0.063 Uiso 1 calc . .
H9A H 0.2782 0.2003 0.4339 0.063 Uiso 1 calc . .
C10 C -0.05430(9) 0.45068(12) 0.38833(5) 0.0333(3) Uani 1 d . .
H10 H -0.0691 0.3808 0.3968 0.04 Uiso 1 calc . .
C11 C -0.06107(12) 0.52461(15) 0.42605(7) 0.0481(4) Uani 1 d . .
H11C H -0.0524 0.5949 0.4171 0.072 Uiso 1 calc . .
H11B H -0.0234 0.5068 0.453 0.072 Uiso 1 calc . .
H11A H -0.1117 0.5193 0.4321 0.072 Uiso 1 calc . .
C12 C -0.10983(10) 0.48264(16) 0.34570(7) 0.0479(4) Uani 1 d . .
H12C H -0.1092 0.4318 0.3223 0.072 Uiso 1 calc . .
H12B H -0.0952 0.5497 0.336 0.072 Uiso 1 calc . .
H12A H -0.1607 0.4869 0.3514 0.072 Uiso 1 calc . .
C13 C 0.04575(12) 0.30427(14) 0.48405(5) 0.0440(4) Uani 1 d . .
H13C H 0.053 0.2718 0.5135 0.066 Uiso 1 calc . .
H13B H 0.0018 0.3498 0.4795 0.066 Uiso 1 calc . .
H13A H 0.0907 0.3442 0.4824 0.066 Uiso 1 calc . .
C14 C 0.10237(10) 0.10205(14) 0.45907(6) 0.0427(4) Uani 1 d . .
H14C H 0.1088 0.0616 0.4333 0.064 Uiso 1 calc . .
H14B H 0.0857 0.0572 0.4806 0.064 Uiso 1 calc . .
H14A H 0.1505 0.134 0.4732 0.064 Uiso 1 calc . .
C15 C -0.19116(10) 0.22710(13) 0.38375(6) 0.0370(3) Uani 1 d . .
H15C H -0.1704 0.2816 0.3681 0.055 Uiso 1 calc . .
H15B H -0.2004 0.2539 0.4119 0.055 Uiso 1 calc . .
H15A H -0.2387 0.2026 0.365 0.055 Uiso 1 calc . .
C16 C -0.17280(11) 0.00625(14) 0.41183(6) 0.0415(4) Uani 1 d . .
H16C H -0.1912 0.0225 0.4387 0.062 Uiso 1 calc . .
H16B H -0.1382 -0.0522 0.4178 0.062 Uiso 1 calc . .
H16A H -0.2156 -0.0111 0.3875 0.062 Uiso 1 calc . .
C17 C -0.09898(8) 0.00124(11) 0.32536(5) 0.0281(3) Uani 1 d . .
C18 C -0.05464(10) -0.08815(12) 0.33682(5) 0.0340(3) Uani 1 d . .
C19 C -0.07420(11) -0.17755(13) 0.31203(6) 0.0417(4) Uani 1 d . .
H19 H -0.0441 -0.2372 0.3197 0.05 Uiso 1 calc . .
C20 C -0.13578(12) -0.18170(14) 0.27683(6) 0.0463(4) Uani 1 d . .
H20 H -0.1489 -0.2439 0.2609 0.056 Uiso 1 calc . .
C21 C -0.17829(11) -0.09409(15) 0.26487(6) 0.0423(4) Uani 1 d . .
H21 H -0.2202 -0.0963 0.2402 0.051 Uiso 1 calc . .
C22 C -0.16081(9) -0.00217(13) 0.28846(5) 0.0331(3) Uani 1 d . .
C23 C 0.01287(11) -0.08939(14) 0.37589(7) 0.0468(4) Uani 1 d . .
H23 H 0.02 -0.0183 0.3882 0.056 Uiso 1 calc . .
C24 C 0.08501(14) -0.1204(3) 0.36246(10) 0.0829(9) Uani 1 d . .
H24C H 0.0943 -0.074 0.3392 0.124 Uiso 1 calc . .
H24B H 0.0802 -0.1907 0.351 0.124 Uiso 1 calc . .
H24A H 0.1272 -0.1164 0.3885 0.124 Uiso 1 calc . .
C25 C 0.00030(16) -0.1598(2) 0.41312(8) 0.0739(8) Uani 1 d . .
H25C H -0.0073 -0.2301 0.4019 0.111 Uiso 1 calc . .
H25B H -0.0444 -0.1372 0.4234 0.111 Uiso 1 calc . .
H25A H 0.0445 -0.1573 0.438 0.111 Uiso 1 calc . .
C26 C -0.20964(9) 0.09141(14) 0.27394(5) 0.0381(4) Uani 1 d . .
H26 H -0.19 0.1484 0.295 0.046 Uiso 1 calc . .
C27 C -0.20499(12) 0.12583(16) 0.22713(6) 0.0477(4) Uani 1 d . .
H27C H -0.2204 0.0693 0.2061 0.072 Uiso 1 calc . .
H27B H -0.153 0.1457 0.227 0.072 Uiso 1 calc . .
H27A H -0.2386 0.1845 0.2182 0.072 Uiso 1 calc . .
C28 C -0.29115(11) 0.0711(2) 0.27673(8) 0.0563(5) Uani 1 d . .
H28C H -0.2927 0.0512 0.3073 0.084 Uiso 1 calc . .
H28B H -0.3119 0.0156 0.2562 0.084 Uiso 1 calc . .
H28A H -0.3211 0.1333 0.2686 0.084 Uiso 1 calc . .
C29 C 0.03735(10) 0.12567(13) 0.29655(6) 0.0370(3) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.

 The unit cell contains a half of a poorly defined THF solvent molecule that 
 lies on a 2-fold rotation access. A suitable model for this could not be
 Developed and so it was treated as a diffuse contribution to the overall 
 scattering without specific atom positions by SQUEEZE/PLATON

 Details as follows:

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.250 -0.171  0.000       198        42 ' '
   2  0.750  0.171  0.000       198        42 ' '
   3  0.750  0.329  0.500       198        42 ' '
   4  0.250  0.671  0.500       198        42 ' '
_platon_squeeze_details

;

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 2.7661(18) . ?
K C20 3.1291(19) . ?
K C21 3.2069(19) . ?
K C5 3.2361(16) 4_445 ?
K C6 3.2598(15) 4_445 ?
K C19 3.3084(17) . ?
K C4 3.3380(18) 4_445 ?
K C1 3.3671(13) 4_445 ?
K C29 3.4371(17) . ?
K C3 3.4493(18) 4_445 ?
K C2 3.4759(15) 4_445 ?
K C22 3.5034(16) . ?
Si1 O 1.6438(11) . ?
Si1 N1 1.7319(12) . ?
Si1 C13 1.8549(17) . ?
Si1 C14 1.8711(18) . ?
Si2 O 1.6420(11) . ?
Si2 N2 1.7265(12) . ?
Si2 C16 1.8556(17) . ?
Si2 C15 1.8668(17) . ?
Al N2 1.8445(13) . ?
Al N1 1.8446(12) . ?
Al C29 2.0006(17) . ?
Al K 3.8229(6) 4_455 ?
Al H1X 1.62(2) . ?
N1 C1 1.4298(18) . ?
N2 C17 1.4304(18) . ?
N3 C29 1.153(2) . ?
C1 C2 1.419(2) . ?
C1 C6 1.422(2) . ?
C1 K 3.3670(13) 4_455 ?
C2 C3 1.397(2) . ?
C2 C7 1.522(2) . ?
C2 K 3.4758(15) 4_455 ?
C3 C4 1.382(2) . ?
C3 K 3.4493(18) 4_455 ?
C3 H3 0.95 . ?
C4 C5 1.383(2) . ?
C4 K 3.3380(18) 4_455 ?
C4 H4 0.95 . ?
C5 C6 1.397(2) . ?
C5 K 3.2360(16) 4_455 ?
C5 H5 0.95 . ?
C6 C10 1.516(2) . ?
C6 K 3.2597(15) 4_455 ?
C7 C8 1.530(2) . ?
C7 C9 1.534(2) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C12 1.525(2) . ?
C10 C11 1.534(2) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 C22 1.410(2) . ?
C17 C18 1.417(2) . ?
C18 C19 1.396(2) . ?
C18 C23 1.516(2) . ?
C19 C20 1.375(3) . ?
C19 H19 0.95 . ?
C20 C21 1.383(3) . ?
C20 H20 0.95 . ?
C21 C22 1.401(2) . ?
C21 H21 0.95 . ?
C22 C26 1.518(2) . ?
C23 C24 1.513(3) . ?
C23 C25 1.523(3) . ?
C23 H23 1 . ?
C24 H24C 0.98 . ?
C24 H24B 0.98 . ?
C24 H24A 0.98 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 C28 1.525(3) . ?
C26 C27 1.527(2) . ?
C26 H26 1 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?

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 C20 116.76(5) . . ?
N3 K C21 109.40(5) . . ?
C20 K C21 25.18(5) . . ?
N3 K C5 95.61(5) . 4_445 ?
C20 K C5 133.81(5) . 4_445 ?
C21 K C5 115.64(5) . 4_445 ?
N3 K C6 107.34(5) . 4_445 ?
C20 K C6 134.47(4) . 4_445 ?
C21 K C6 127.69(4) . 4_445 ?
C5 K C6 24.83(4) 4_445 4_445 ?
N3 K C19 97.77(5) . . ?
C20 K C19 24.47(5) . . ?
C21 K C19 42.78(5) . . ?
C5 K C19 157.77(5) 4_445 . ?
C6 K C19 154.49(4) 4_445 . ?
N3 K C4 105.24(5) . 4_445 ?
C20 K C4 110.77(5) . 4_445 ?
C21 K C4 91.41(5) . 4_445 ?
C5 K C4 24.23(4) 4_445 4_445 ?
C6 K C4 43.18(4) 4_445 4_445 ?
C19 K C4 133.79(5) . 4_445 ?
N3 K C1 131.79(5) . 4_445 ?
C20 K C1 111.11(4) . 4_445 ?
C21 K C1 111.33(4) . 4_445 ?
C5 K C1 43.21(4) 4_445 4_445 ?
C6 K C1 24.71(3) 4_445 4_445 ?
C19 K C1 129.80(4) . 4_445 ?
C4 K C1 49.83(4) 4_445 4_445 ?
N3 K C29 17.49(5) . . ?
C20 K C29 100.46(4) . . ?
C21 K C29 91.94(4) . . ?
C5 K C29 104.94(4) 4_445 . ?
C6 K C29 121.43(4) 4_445 . ?
C19 K C29 84.08(4) . . ?
C4 K C29 107.74(4) 4_445 . ?
C1 K C29 146.05(4) 4_445 . ?
N3 K C3 128.05(5) . 4_445 ?
C20 K C3 92.56(5) . 4_445 ?
C21 K C3 78.97(4) . 4_445 ?
C5 K C3 41.59(4) 4_445 4_445 ?
C6 K C3 48.99(4) 4_445 4_445 ?
C19 K C3 117.01(5) . 4_445 ?
C4 K C3 23.42(4) 4_445 4_445 ?
C1 K C3 41.80(4) 4_445 4_445 ?
C29 K C3 127.39(4) . 4_445 ?
N3 K C2 144.40(5) . 4_445 ?
C20 K C2 92.39(4) . 4_445 ?
C21 K C2 88.04(4) . 4_445 ?
C5 K C2 48.91(4) 4_445 4_445 ?
C6 K C2 42.36(4) 4_445 4_445 ?
C19 K C2 115.13(4) . 4_445 ?
C4 K C2 41.69(4) 4_445 4_445 ?
C1 K C2 23.87(3) 4_445 4_445 ?
C29 K C2 149.39(4) . 4_445 ?
C3 K C2 23.28(4) 4_445 4_445 ?
N3 K C22 86.20(5) . . ?
C20 K C22 42.48(4) . . ?
C21 K C22 23.58(4) . . ?
C5 K C22 115.63(4) 4_445 . ?
C6 K C22 136.49(4) 4_445 . ?
C19 K C22 48.10(4) . . ?
C4 K C22 93.66(4) 4_445 . ?
C1 K C22 129.07(4) 4_445 . ?
C29 K C22 68.89(4) . . ?
C3 K C22 89.78(4) 4_445 . ?
C2 K C22 105.27(4) 4_445 . ?
O Si1 N1 107.42(6) . . ?
O Si1 C13 108.67(8) . . ?
N1 Si1 C13 111.58(7) . . ?
O Si1 C14 107.59(7) . . ?
N1 Si1 C14 114.51(7) . . ?
C13 Si1 C14 106.88(9) . . ?
O Si2 N2 106.60(6) . . ?
O Si2 C16 109.82(7) . . ?
N2 Si2 C16 112.27(7) . . ?
O Si2 C15 108.31(7) . . ?
N2 Si2 C15 112.07(7) . . ?
C16 Si2 C15 107.71(8) . . ?
N2 Al N1 107.98(6) . . ?
N2 Al C29 104.70(6) . . ?
N1 Al C29 118.71(6) . . ?
N2 Al K 158.28(4) . 4_455 ?
N1 Al K 86.28(4) . 4_455 ?
C29 Al K 81.25(5) . 4_455 ?
N2 Al H1X 122.0(7) . . ?
N1 Al H1X 111.5(7) . . ?
C29 Al H1X 91.6(7) . . ?
K Al H1X 36.3(7) 4_455 . ?
Si2 O Si1 133.40(7) . . ?
C1 N1 Si1 121.81(9) . . ?
C1 N1 Al 115.90(9) . . ?
Si1 N1 Al 122.12(7) . . ?
C17 N2 Si2 121.56(10) . . ?
C17 N2 Al 122.26(9) . . ?
Si2 N2 Al 116.01(7) . . ?
C29 N3 K 116.36(14) . . ?
C2 C1 C6 118.55(13) . . ?
C2 C1 N1 120.45(12) . . ?
C6 C1 N1 120.98(13) . . ?
C2 C1 K 82.37(8) . 4_455 ?
C6 C1 K 73.41(8) . 4_455 ?
N1 C1 K 112.74(8) . 4_455 ?
C3 C2 C1 119.51(14) . . ?
C3 C2 C7 118.44(14) . . ?
C1 C2 C7 121.90(13) . . ?
C3 C2 K 77.30(9) . 4_455 ?
C1 C2 K 73.76(8) . 4_455 ?
C7 C2 K 123.55(9) . 4_455 ?
C4 C3 C2 121.77(15) . . ?
C4 C3 K 73.77(10) . 4_455 ?
C2 C3 K 79.43(9) . 4_455 ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
K C3 H3 118.4 4_455 . ?
C3 C4 C5 118.94(15) . . ?
C3 C4 K 82.81(11) . 4_455 ?
C5 C4 K 73.75(10) . 4_455 ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
K C4 H4 113.5 4_455 . ?
C4 C5 C6 121.74(15) . . ?
C4 C5 K 82.02(10) . 4_455 ?
C6 C5 K 78.53(9) . 4_455 ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
K C5 H5 110.3 4_455 . ?
C5 C6 C1 119.47(14) . . ?
C5 C6 C10 117.73(13) . . ?
C1 C6 C10 122.80(13) . . ?
C5 C6 K 76.64(9) . 4_455 ?
C1 C6 K 81.88(8) . 4_455 ?
C10 C6 K 112.32(9) . 4_455 ?
C2 C7 C8 112.68(13) . . ?
C2 C7 C9 109.53(13) . . ?
C8 C7 C9 110.36(14) . . ?
C2 C7 H7 108 . . ?
C8 C7 H7 108 . . ?
C9 C7 H7 108 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C6 C10 C12 111.85(14) . . ?
C6 C10 C11 111.94(14) . . ?
C12 C10 C11 109.21(14) . . ?
C6 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C22 C17 C18 118.83(14) . . ?
C22 C17 N2 120.51(14) . . ?
C18 C17 N2 120.65(13) . . ?
C19 C18 C17 119.34(16) . . ?
C19 C18 C23 119.19(16) . . ?
C17 C18 C23 121.47(14) . . ?
C20 C19 C18 121.82(17) . . ?
C20 C19 K 70.45(10) . . ?
C18 C19 K 90.71(10) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
K C19 H19 109.4 . . ?
C19 C20 C21 119.10(15) . . ?
C19 C20 K 85.08(11) . . ?
C21 C20 K 80.55(11) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
K C20 H20 104.3 . . ?
C20 C21 C22 121.36(16) . . ?
C20 C21 K 74.26(11) . . ?
C22 C21 K 90.17(10) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
K C21 H21 105.9 . . ?
C21 C22 C17 119.51(16) . . ?
C21 C22 C26 119.05(15) . . ?
C17 C22 C26 121.44(14) . . ?
C21 C22 K 66.26(10) . . ?
C17 C22 K 87.30(9) . . ?
C26 C22 K 116.84(10) . . ?
C24 C23 C18 112.68(19) . . ?
C24 C23 C25 109.01(18) . . ?
C18 C23 C25 111.85(18) . . ?
C24 C23 H23 107.7 . . ?
C18 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C22 C26 C28 110.82(16) . . ?
C22 C26 C27 111.33(14) . . ?
C28 C26 C27 111.08(15) . . ?
C22 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
N3 C29 Al 165.45(17) . . ?
N3 C29 K 46.14(11) . . ?
Al C29 K 124.14(7) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-1-crypt
_database_code_depnum_ccdc_archive 'CCDC 2247346'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;

_audit_creation_date             2021-08-09T17:42:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C47 H83 Al K N5 O7 Si2'
_chemical_formula_sum            'C47 H83 Al K N5 O7 Si2'
_chemical_formula_weight         952.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3130(3)
_cell_length_b                   12.5109(3)
_cell_length_c                   19.2634(5)
_cell_angle_alpha                104.783(2)
_cell_angle_beta                 105.037(2)
_cell_angle_gamma                99.317(2)
_cell_volume                     2687.05(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.1(2)
_cell_measurement_reflns_used    15904
_cell_measurement_theta_min      4.66
_cell_measurement_theta_max      72.955
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.118
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 8 0 0.0876
7 1 -7 0.0522
-2 -1 12 0.0977
2 0 -12 0.0808
2 3 -12 0.0818
0 6 -10 0.0977
4 4 4 0.0962
-7 4 5 0.0793
-7 -2 5 0.0532
-2 -8 4 0.1105
-5 -4 9 0.0691
-7 2 9 0.0859
-2 -5 12 0.1159
1 -8 6 0.143
5 -6 5 0.1602
-4 8 -1 0.0961
6 4 -6 0.0632
3 0 9 0.0945
-6 -5 4 0.0572
-2 7 4 0.0742
-4 4 -8 0.094
3 -7 -3 0.1332
7 0 -9 0.0529


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.848
_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_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.1(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0028637
_diffrn_orient_matrix_ub_12      0.0210311
_diffrn_orient_matrix_ub_13      -0.0757706
_diffrn_orient_matrix_ub_21      0.132786
_diffrn_orient_matrix_ub_22      0.0459028
_diffrn_orient_matrix_ub_23      0.0294265
_diffrn_orient_matrix_ub_31      0.014423
_diffrn_orient_matrix_ub_32      -0.1212402
_diffrn_orient_matrix_ub_33      -0.0314449
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_number            30839
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.7682
_diffrn_reflns_theta_max         73.2362
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9701
_diffrn_measured_fraction_theta_max 0.9849
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_number_total             10624
_reflns_number_gt                10030
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+8.4948P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10624
_refine_ls_number_parameters     682
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1874
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_restrained_S_all      1.12
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.074

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 0.45768(7) -0.30853(6) 0.25680(5) 0.03334(19) Uani 1 d . .
Si1 Si 1.05520(9) 0.14339(8) 0.24914(6) 0.0311(2) Uani 1 d . .
Al1 Al 0.79044(10) 0.04656(10) 0.19747(7) 0.0222(3) Uani 0.773(3) d A 1
H1X H 0.731(4) 0.015(4) 0.1077(12) 0.027 Uiso 0.773(3) d A 1
Si2 Si 0.8883(4) 0.2991(4) 0.23134(19) 0.0211(5) Uani 0.773(3) d A 1
O1 O 0.9941(3) 0.2417(3) 0.2201(2) 0.0230(6) Uani 0.773(3) d A 1
C7 C 0.9182(4) -0.1171(4) 0.0673(3) 0.0305(10) Uani 0.773(3) d A 1
H7 H 0.9211 -0.0339 0.0837 0.037 Uiso 0.773(3) calc A 1
C8 C 1.0073(5) -0.1334(5) 0.0250(3) 0.0417(12) Uani 0.773(3) d A 1
H8A H 1.0081 -0.2141 0.0095 0.062 Uiso 0.773(3) calc A 1
H8B H 1.0844 -0.0881 0.0584 0.062 Uiso 0.773(3) calc A 1
H8C H 0.9861 -0.1084 -0.0199 0.062 Uiso 0.773(3) calc A 1
C9 C 0.7964(5) -0.1792(5) 0.0132(3) 0.0497(15) Uani 0.773(3) d A 1
H9A H 0.7909 -0.2612 -0.004 0.075 Uiso 0.773(3) calc A 1
H9B H 0.7809 -0.151 -0.0306 0.075 Uiso 0.773(3) calc A 1
H9C H 0.7392 -0.1651 0.0394 0.075 Uiso 0.773(3) calc A 1
C16 C 0.8339(4) 0.3388(5) 0.1437(3) 0.0313(11) Uani 0.773(3) d A 1
H16A H 0.8971 0.3914 0.1383 0.047 Uiso 0.773(3) calc A 1
H16B H 0.7704 0.3758 0.1473 0.047 Uiso 0.773(3) calc A 1
H16C H 0.8058 0.27 0.0996 0.047 Uiso 0.773(3) calc A 1
C26 C 0.8332(4) 0.2617(5) 0.4068(3) 0.0303(10) Uani 0.773(3) d A 1
H26 H 0.8923 0.2653 0.3797 0.036 Uiso 0.773(3) calc A 1
C27 C 0.8768(5) 0.3638(5) 0.4797(3) 0.0465(14) Uani 0.773(3) d A 1
H27A H 0.823 0.3589 0.509 0.07 Uiso 0.773(3) calc A 1
H27B H 0.8813 0.4348 0.4667 0.07 Uiso 0.773(3) calc A 1
H27C H 0.9539 0.3627 0.5098 0.07 Uiso 0.773(3) calc A 1
C28 C 0.8230(5) 0.1514(5) 0.4270(3) 0.0447(13) Uani 0.773(3) d A 1
H28A H 0.7611 0.143 0.4499 0.067 Uiso 0.773(3) calc A 1
H28B H 0.8966 0.1534 0.463 0.067 Uiso 0.773(3) calc A 1
H28C H 0.8049 0.0867 0.3811 0.067 Uiso 0.773(3) calc A 1
Al1A Al 0.8537(5) 0.0814(5) 0.3014(3) 0.0399(15) Uani 0.227(3) d A 2
H2X H 0.923(15) 0.116(17) 0.390(3) 0.048 Uiso 0.227(3) d A 2
O1A O 1.0224(10) 0.2571(10) 0.2697(10) 0.041(3) Uani 0.227(3) d A 2
Si2A Si 0.8963(16) 0.2962(16) 0.2523(7) 0.041(3) Uani 0.227(3) d A 2
C7A C 0.8667(17) -0.0805(18) 0.0913(12) 0.046(5) Uani 0.227(3) d A 2
H7A H 0.9024 0.0027 0.1173 0.055 Uiso 0.227(3) calc A 2
C8A C 0.890(3) -0.114(3) 0.0177(18) 0.085(9) Uani 0.227(3) d A 2
H8A1 H 0.8615 -0.197 -0.0056 0.127 Uiso 0.227(3) calc A 2
H8A2 H 0.9731 -0.0918 0.0261 0.127 Uiso 0.227(3) calc A 2
H8A3 H 0.849 -0.0761 -0.0158 0.127 Uiso 0.227(3) calc A 2
C9A C 0.7348(18) -0.104(2) 0.0777(14) 0.063(6) Uani 0.227(3) d A 2
H9A1 H 0.7023 -0.0548 0.0497 0.095 Uiso 0.227(3) calc A 2
H9A2 H 0.7199 -0.087 0.1265 0.095 Uiso 0.227(3) calc A 2
H9A3 H 0.6984 -0.1838 0.0484 0.095 Uiso 0.227(3) calc A 2
C16A C 0.8609(19) 0.286(3) 0.1518(15) 0.077(10) Uani 0.227(3) d A 2
H16D H 0.8411 0.2055 0.1211 0.116 Uiso 0.227(3) calc A 2
H16E H 0.928 0.3275 0.1431 0.116 Uiso 0.227(3) calc A 2
H16F H 0.7947 0.3188 0.1375 0.116 Uiso 0.227(3) calc A 2
C26A C 0.812(2) 0.320(2) 0.4308(13) 0.056(6) Uani 0.227(3) d A 2
H26A H 0.8858 0.3087 0.4206 0.067 Uiso 0.227(3) calc A 2
C27A C 0.841(2) 0.450(2) 0.4782(13) 0.064(7) Uani 0.227(3) d A 2
H27D H 0.8401 0.4967 0.4443 0.096 Uiso 0.227(3) calc A 2
H27E H 0.9172 0.4716 0.5163 0.096 Uiso 0.227(3) calc A 2
H27F H 0.7819 0.4627 0.5034 0.096 Uiso 0.227(3) calc A 2
C28A C 0.795(3) 0.248(3) 0.4845(14) 0.073(7) Uani 0.227(3) d A 2
H28D H 0.8649 0.2717 0.5288 0.11 Uiso 0.227(3) calc A 2
H28E H 0.7821 0.1672 0.4575 0.11 Uiso 0.227(3) calc A 2
H28F H 0.7283 0.2612 0.501 0.11 Uiso 0.227(3) calc A 2
O2 O 0.2253(3) -0.4694(2) 0.17947(17) 0.0434(7) Uani 1 d . .
O3 O 0.3553(2) -0.4646(2) 0.32811(18) 0.0446(7) Uani 1 d . .
O4 O 0.3753(2) -0.1325(2) 0.22104(16) 0.0390(6) Uani 1 d . .
O5 O 0.4731(3) -0.1120(2) 0.37705(16) 0.0421(7) Uani 1 d . .
O6 O 0.5475(3) -0.4032(2) 0.14060(16) 0.0415(6) Uani 1 d . .
O7 O 0.6718(2) -0.3577(2) 0.29693(16) 0.0381(6) Uani 1 d . .
N1 N 0.9430(3) 0.0272(3) 0.2259(2) 0.0357(7) Uani 1 d . .
N2 N 0.7924(3) 0.1978(3) 0.2477(2) 0.0353(7) Uani 1 d . .
N3 N 0.6422(3) -0.1208(3) 0.2541(2) 0.0486(9) Uani 1 d . .
N4 N 0.3200(3) -0.3421(3) 0.09284(19) 0.0388(7) Uani 1 d . .
N5 N 0.5732(3) -0.2962(3) 0.42118(19) 0.0386(7) Uani 1 d . .
C1 C 0.9587(3) -0.0869(3) 0.2122(2) 0.0279(7) Uani 1 d . .
C2 C 0.9421(3) -0.1554(3) 0.1381(2) 0.0380(9) Uani 1 d . .
C3 C 0.9535(4) -0.2677(3) 0.1252(3) 0.0455(10) Uani 1 d . .
H3 H 0.9401 -0.3143 0.075 0.055 Uiso 1 calc . .
C4 C 0.9833(4) -0.3116(3) 0.1830(3) 0.0479(11) Uani 1 d . .
H4 H 0.9908 -0.388 0.1732 0.057 Uiso 1 calc . .
C5 C 1.0025(4) -0.2452(3) 0.2554(3) 0.0422(9) Uani 1 d . .
H5 H 1.0247 -0.276 0.2957 0.051 Uiso 1 calc . .
C6 C 0.9905(3) -0.1334(3) 0.2717(2) 0.0334(8) Uani 1 d . .
C10 C 1.0076(4) -0.0656(4) 0.3525(2) 0.0466(10) Uani 1 d . .
H10 H 0.9923 0.0107 0.3531 0.056 Uiso 1 calc . .
C11 C 1.1315(4) -0.0473(5) 0.4023(3) 0.0599(13) Uani 1 d . .
H11C H 1.1495 -0.1214 0.4002 0.09 Uiso 1 calc . .
H11B H 1.1396 -0.0056 0.4547 0.09 Uiso 1 calc . .
H11A H 1.1851 -0.0033 0.3843 0.09 Uiso 1 calc . .
C12 C 0.9235(4) -0.1248(4) 0.3855(3) 0.0524(12) Uani 1 d . .
H12C H 0.8436 -0.1379 0.3531 0.079 Uiso 1 calc . .
H12B H 0.933 -0.0764 0.4365 0.079 Uiso 1 calc . .
H12A H 0.9402 -0.198 0.3879 0.079 Uiso 1 calc . .
C13 C 1.1365(5) 0.2057(4) 0.3502(3) 0.0702(17) Uani 1 d . .
H13C H 1.174 0.2861 0.3609 0.105 Uiso 1 calc . .
H13B H 1.1957 0.1644 0.3639 0.105 Uiso 1 calc . .
H13A H 1.0833 0.2 0.3799 0.105 Uiso 1 calc . .
C14 C 1.1561(4) 0.1181(4) 0.1948(3) 0.0478(11) Uani 1 d . .
H14C H 1.1176 0.11 0.1417 0.072 Uiso 1 calc . .
H14B H 1.1801 0.0481 0.1981 0.072 Uiso 1 calc . .
H14A H 1.2244 0.1826 0.2155 0.072 Uiso 1 calc . .
C15 C 0.9398(3) 0.4357(3) 0.3127(2) 0.0370(8) Uani 1 d . .
H15C H 0.9992 0.4271 0.3546 0.055 Uiso 1 calc A 1
H15B H 0.8743 0.4531 0.3295 0.055 Uiso 1 calc A 1
H15A H 0.9729 0.4979 0.2964 0.055 Uiso 1 calc A 1
C17 C 0.7006(3) 0.2287(3) 0.2760(2) 0.0290(7) Uani 1 d . .
C18 C 0.5922(3) 0.2214(3) 0.2249(2) 0.0337(8) Uani 1 d . .
C19 C 0.5050(3) 0.2532(4) 0.2538(3) 0.0434(10) Uani 1 d . .
H19 H 0.4323 0.2493 0.2195 0.052 Uiso 1 calc . .
C20 C 0.5210(4) 0.2895(4) 0.3294(3) 0.0504(11) Uani 1 d . .
H20 H 0.4604 0.3104 0.3477 0.06 Uiso 1 calc . .
C21 C 0.6274(4) 0.2954(4) 0.3792(3) 0.0476(11) Uani 1 d . .
H21 H 0.639 0.3204 0.4321 0.057 Uiso 1 calc . .
C22 C 0.7176(3) 0.2657(3) 0.3537(2) 0.0389(9) Uani 1 d . .
C23 C 0.5626(4) 0.1779(4) 0.1396(3) 0.0495(11) Uani 1 d . .
H23 H 0.6356 0.1692 0.1276 0.059 Uiso 1 calc . .
C24 C 0.4776(4) 0.0585(4) 0.1097(3) 0.0595(13) Uani 1 d . .
H24C H 0.5141 0.0064 0.1326 0.089 Uiso 1 calc . .
H24B H 0.4581 0.0293 0.0546 0.089 Uiso 1 calc . .
H24A H 0.4067 0.0643 0.123 0.089 Uiso 1 calc . .
C25 C 0.5112(4) 0.2583(5) 0.0991(3) 0.0610(14) Uani 1 d . .
H25C H 0.4414 0.2712 0.112 0.092 Uiso 1 calc . .
H25B H 0.491 0.2237 0.0443 0.092 Uiso 1 calc . .
H25A H 0.5685 0.3313 0.1153 0.092 Uiso 1 calc . .
C29 C 0.7004(3) -0.0549(3) 0.2396(3) 0.0437(10) Uani 1 d . .
C30 C 0.2012(4) -0.4124(4) 0.0696(3) 0.0478(10) Uani 1 d . .
H30B H 0.1706 -0.4411 0.0136 0.057 Uiso 1 calc . .
H30A H 0.1515 -0.3645 0.0877 0.057 Uiso 1 calc . .
C31 C 0.1948(4) -0.5121(4) 0.1000(3) 0.0513(11) Uani 1 d . .
H31B H 0.1153 -0.562 0.0787 0.062 Uiso 1 calc . .
H31A H 0.2489 -0.5576 0.0856 0.062 Uiso 1 calc . .
C32 C 0.2061(4) -0.5588(4) 0.2110(3) 0.0565(13) Uani 1 d . .
H32B H 0.2565 -0.6109 0.2004 0.068 Uiso 1 calc . .
H32A H 0.1243 -0.6031 0.1882 0.068 Uiso 1 calc . .
C33 C 0.2330(4) -0.5080(5) 0.2937(3) 0.0578(13) Uani 1 d . .
H33B H 0.1936 -0.4455 0.3041 0.069 Uiso 1 calc . .
H33A H 0.2045 -0.5665 0.3153 0.069 Uiso 1 calc . .
C34 C 0.3857(4) -0.4216(4) 0.4077(3) 0.0500(11) Uani 1 d . .
H34B H 0.3506 -0.4795 0.4275 0.06 Uiso 1 calc . .
H34A H 0.3566 -0.3526 0.4223 0.06 Uiso 1 calc . .
C35 C 0.5169(4) -0.3923(4) 0.4405(3) 0.0461(10) Uani 1 d . .
H35B H 0.539 -0.3731 0.4962 0.055 Uiso 1 calc . .
H35A H 0.5454 -0.46 0.4212 0.055 Uiso 1 calc . .
C36 C 0.3181(4) -0.2270(4) 0.0888(2) 0.0440(10) Uani 1 d . .
H36B H 0.2615 -0.233 0.0401 0.053 Uiso 1 calc . .
H36A H 0.3956 -0.1889 0.0895 0.053 Uiso 1 calc . .
C37 C 0.2867(4) -0.1535(4) 0.1527(3) 0.0424(9) Uani 1 d . .
H37B H 0.2777 -0.0806 0.1436 0.051 Uiso 1 calc . .
H37A H 0.2122 -0.1931 0.1554 0.051 Uiso 1 calc . .
C38 C 0.3634(4) -0.0465(4) 0.2811(3) 0.0480(11) Uani 1 d . .
H38B H 0.2934 -0.0741 0.2939 0.058 Uiso 1 calc . .
H38A H 0.3554 0.0224 0.2659 0.058 Uiso 1 calc . .
C39 C 0.4703(4) -0.0180(3) 0.3490(3) 0.0457(10) Uani 1 d . .
H39B H 0.5406 0.0008 0.3343 0.055 Uiso 1 calc . .
H39A H 0.4694 0.0493 0.389 0.055 Uiso 1 calc . .
C40 C 0.5775(4) -0.0917(3) 0.4372(2) 0.0422(9) Uani 1 d . .
H40B H 0.5894 -0.0183 0.4763 0.051 Uiso 1 calc . .
H40A H 0.6445 -0.0877 0.4178 0.051 Uiso 1 calc . .
C41 C 0.5683(4) -0.1873(4) 0.4707(2) 0.0441(10) Uani 1 d . .
H41B H 0.6322 -0.1656 0.519 0.053 Uiso 1 calc . .
H41A H 0.4943 -0.198 0.4823 0.053 Uiso 1 calc . .
C42 C 0.3846(4) -0.3948(4) 0.0445(2) 0.0458(10) Uani 1 d . .
H42B H 0.3638 -0.3759 -0.0033 0.055 Uiso 1 calc . .
H42A H 0.3601 -0.4787 0.0318 0.055 Uiso 1 calc . .
C43 C 0.5145(4) -0.3570(4) 0.0806(2) 0.0426(9) Uani 1 d . .
H43B H 0.5529 -0.3834 0.0424 0.051 Uiso 1 calc . .
H43A H 0.5391 -0.2727 0.1002 0.051 Uiso 1 calc . .
C44 C 0.6704(4) -0.3836(4) 0.1700(2) 0.0428(9) Uani 1 d . .
H44B H 0.7066 -0.301 0.1853 0.051 Uiso 1 calc . .
H44A H 0.7003 -0.4237 0.1304 0.051 Uiso 1 calc . .
C45 C 0.7014(4) -0.4255(4) 0.2366(2) 0.0432(10) Uani 1 d . .
H45B H 0.659 -0.5061 0.2226 0.052 Uiso 1 calc . .
H45A H 0.7856 -0.4212 0.2527 0.052 Uiso 1 calc . .
C46 C 0.7104(4) -0.3866(3) 0.3646(2) 0.0401(9) Uani 1 d . .
H46B H 0.7931 -0.3883 0.3755 0.048 Uiso 1 calc . .
H46A H 0.6648 -0.463 0.3588 0.048 Uiso 1 calc . .
C47 C 0.6949(4) -0.2981(4) 0.4286(2) 0.0421(9) Uani 1 d . .
H47B H 0.7301 -0.3124 0.4767 0.05 Uiso 1 calc . .
H47A H 0.7375 -0.222 0.4316 0.05 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.

 The Al(H) unit is disordered over two positions located above and below the 
 approximate plane of the ligand, with some additional disorder modelled in 
 the iPr and Si-O-Si components of the ligand. Due to this disorder, the 
 hydride ligands could not be located on the Al atoms. They were placed in 
 calculated positions for a tetrahedral metal (HFIX 13) and the Al-H distance
 contained to be 1.6 A (in accordance with related structures).

;
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 O4 2.737(3) . ?
K O7 2.763(3) . ?
K O6 2.827(3) . ?
K O5 2.856(3) . ?
K O3 2.959(3) . ?
K O2 2.975(3) . ?
K N3 3.013(4) . ?
K N4 3.056(4) . ?
K N5 3.069(4) . ?
Si1 O1A 1.525(13) . ?
Si1 O1 1.681(3) . ?
Si1 N1 1.708(3) . ?
Si1 C13 1.834(5) . ?
Si1 C14 1.837(4) . ?
Al1 N2 1.885(3) . ?
Al1 N1 1.890(3) . ?
Al1 C29 2.010(4) . ?
Al1 H1X 1.608(19) . ?
Si2 O1 1.622(5) . ?
Si2 N2 1.736(5) . ?
Si2 C16 1.869(7) . ?
Si2 C15 1.884(5) . ?
C7 C9 1.529(7) . ?
C7 C2 1.532(6) . ?
C7 C8 1.536(7) . ?
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 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C26 C28 1.522(7) . ?
C26 C27 1.537(7) . ?
C26 C22 1.540(6) . ?
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 . ?
Al1A N1 2.086(7) . ?
Al1A N2 2.117(6) . ?
Al1A C29 2.155(7) . ?
Al1A H2X 1.60(2) . ?
O1A Si2A 1.68(2) . ?
Si2A N2 1.593(19) . ?
Si2A C15 1.739(19) . ?
Si2A C16A 1.84(3) . ?
C7A C8A 1.49(4) . ?
C7A C9A 1.54(3) . ?
C7A C2 1.682(19) . ?
C7A H7A 1 . ?
C8A H8A1 0.98 . ?
C8A H8A2 0.98 . ?
C8A H8A3 0.98 . ?
C9A H9A1 0.98 . ?
C9A H9A2 0.98 . ?
C9A H9A3 0.98 . ?
C16A H16D 0.98 . ?
C16A H16E 0.98 . ?
C16A H16F 0.98 . ?
C26A C22 1.54(2) . ?
C26A C28A 1.56(3) . ?
C26A C27A 1.58(4) . ?
C26A H26A 1 . ?
C27A H27D 0.98 . ?
C27A H27E 0.98 . ?
C27A H27F 0.98 . ?
C28A H28D 0.98 . ?
C28A H28E 0.98 . ?
C28A H28F 0.98 . ?
O2 C31 1.410(6) . ?
O2 C32 1.418(5) . ?
O3 C34 1.414(5) . ?
O3 C33 1.426(5) . ?
O4 C37 1.406(5) . ?
O4 C38 1.422(5) . ?
O5 C39 1.416(5) . ?
O5 C40 1.425(5) . ?
O6 C43 1.417(5) . ?
O6 C44 1.427(5) . ?
O7 C45 1.422(5) . ?
O7 C46 1.425(5) . ?
N1 C1 1.438(4) . ?
N2 C17 1.441(4) . ?
N3 C29 1.140(5) . ?
N4 C36 1.465(5) . ?
N4 C30 1.468(6) . ?
N4 C42 1.474(5) . ?
N5 C35 1.469(5) . ?
N5 C41 1.470(5) . ?
N5 C47 1.472(5) . ?
C1 C2 1.408(5) . ?
C1 C6 1.410(5) . ?
C2 C3 1.400(6) . ?
C3 C4 1.357(7) . ?
C3 H3 0.95 . ?
C4 C5 1.365(6) . ?
C4 H4 0.95 . ?
C5 C6 1.394(5) . ?
C5 H5 0.95 . ?
C6 C10 1.511(6) . ?
C10 C11 1.522(7) . ?
C10 C12 1.536(6) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C17 C22 1.397(6) . ?
C17 C18 1.411(5) . ?
C18 C19 1.397(5) . ?
C18 C23 1.516(6) . ?
C19 C20 1.360(7) . ?
C19 H19 0.95 . ?
C20 C21 1.387(7) . ?
C20 H20 0.95 . ?
C21 C22 1.392(6) . ?
C21 H21 0.95 . ?
C23 C25 1.540(7) . ?
C23 C24 1.550(6) . ?
C23 H23 1 . ?
C24 H24C 0.98 . ?
C24 H24B 0.98 . ?
C24 H24A 0.98 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C30 C31 1.508(7) . ?
C30 H30B 0.99 . ?
C30 H30A 0.99 . ?
C31 H31B 0.99 . ?
C31 H31A 0.99 . ?
C32 C33 1.481(7) . ?
C32 H32B 0.99 . ?
C32 H32A 0.99 . ?
C33 H33B 0.99 . ?
C33 H33A 0.99 . ?
C34 C35 1.518(6) . ?
C34 H34B 0.99 . ?
C34 H34A 0.99 . ?
C35 H35B 0.99 . ?
C35 H35A 0.99 . ?
C36 C37 1.515(5) . ?
C36 H36B 0.99 . ?
C36 H36A 0.99 . ?
C37 H37B 0.99 . ?
C37 H37A 0.99 . ?
C38 C39 1.511(7) . ?
C38 H38B 0.99 . ?
C38 H38A 0.99 . ?
C39 H39B 0.99 . ?
C39 H39A 0.99 . ?
C40 C41 1.499(6) . ?
C40 H40B 0.99 . ?
C40 H40A 0.99 . ?
C41 H41B 0.99 . ?
C41 H41A 0.99 . ?
C42 C43 1.508(6) . ?
C42 H42B 0.99 . ?
C42 H42A 0.99 . ?
C43 H43B 0.99 . ?
C43 H43A 0.99 . ?
C44 C45 1.490(6) . ?
C44 H44B 0.99 . ?
C44 H44A 0.99 . ?
C45 H45B 0.99 . ?
C45 H45A 0.99 . ?
C46 C47 1.509(6) . ?
C46 H46B 0.99 . ?
C46 H46A 0.99 . ?
C47 H47B 0.99 . ?
C47 H47A 0.99 . ?

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
O4 K O7 136.34(9) . . ?
O4 K O6 105.90(9) . . ?
O7 K O6 61.56(9) . . ?
O4 K O5 61.45(9) . . ?
O7 K O5 104.64(9) . . ?
O6 K O5 146.59(9) . . ?
O4 K O3 126.50(9) . . ?
O7 K O3 93.06(8) . . ?
O6 K O3 117.59(9) . . ?
O5 K O3 92.12(9) . . ?
O4 K O2 91.65(8) . . ?
O7 K O2 128.58(8) . . ?
O6 K O2 93.19(9) . . ?
O5 K O2 116.74(8) . . ?
O3 K O2 57.96(8) . . ?
O4 K N3 66.30(9) . . ?
O7 K N3 70.08(9) . . ?
O6 K N3 72.77(9) . . ?
O5 K N3 73.88(9) . . ?
O3 K N3 153.79(11) . . ?
O2 K N3 148.19(10) . . ?
O4 K N4 60.86(9) . . ?
O7 K N4 122.63(9) . . ?
O6 K N4 61.13(9) . . ?
O5 K N4 121.64(9) . . ?
O3 K N4 115.26(9) . . ?
O2 K N4 57.60(9) . . ?
N3 K N4 90.91(10) . . ?
O4 K N5 121.84(9) . . ?
O7 K N5 60.36(9) . . ?
O6 K N5 121.18(9) . . ?
O5 K N5 60.42(9) . . ?
O3 K N5 58.18(9) . . ?
O2 K N5 115.83(9) . . ?
N3 K N5 95.66(10) . . ?
N4 K N5 173.43(9) . . ?
O1A Si1 N1 114.0(4) . . ?
O1 Si1 N1 105.27(16) . . ?
O1A Si1 C13 77.3(7) . . ?
O1 Si1 C13 108.2(2) . . ?
N1 Si1 C13 115.6(2) . . ?
O1A Si1 C14 122.4(5) . . ?
O1 Si1 C14 104.34(19) . . ?
N1 Si1 C14 112.89(18) . . ?
C13 Si1 C14 109.7(3) . . ?
N2 Al1 N1 108.62(14) . . ?
N2 Al1 C29 106.91(16) . . ?
N1 Al1 C29 105.26(16) . . ?
N2 Al1 H1X 111.1(18) . . ?
N1 Al1 H1X 114.3(18) . . ?
C29 Al1 H1X 110.3(18) . . ?
O1 Si2 N2 105.5(3) . . ?
O1 Si2 C16 105.2(3) . . ?
N2 Si2 C16 116.8(3) . . ?
O1 Si2 C15 111.9(3) . . ?
N2 Si2 C15 110.9(2) . . ?
C16 Si2 C15 106.5(3) . . ?
Si2 O1 Si1 136.5(2) . . ?
C9 C7 C2 110.4(4) . . ?
C9 C7 C8 109.5(5) . . ?
C2 C7 C8 113.8(4) . . ?
C9 C7 H7 107.6 . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
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 . . ?
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 . . ?
C28 C26 C27 109.4(4) . . ?
C28 C26 C22 111.5(4) . . ?
C27 C26 C22 111.6(5) . . ?
C28 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C22 C26 H26 108.1 . . ?
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 . . ?
N1 Al1A N2 93.7(2) . . ?
N1 Al1A C29 93.9(3) . . ?
N2 Al1A C29 94.2(3) . . ?
N1 Al1A H2X 117(7) . . ?
N2 Al1A H2X 123(7) . . ?
C29 Al1A H2X 126(7) . . ?
Si1 O1A Si2A 133.9(11) . . ?
N2 Si2A O1A 111.1(11) . . ?
N2 Si2A C15 127.0(10) . . ?
O1A Si2A C15 100.8(11) . . ?
N2 Si2A C16A 99.6(12) . . ?
O1A Si2A C16A 102.7(14) . . ?
C15 Si2A C16A 113.6(14) . . ?
C8A C7A C9A 110(2) . . ?
C8A C7A C2 101(2) . . ?
C9A C7A C2 118.3(15) . . ?
C8A C7A H7A 109.1 . . ?
C9A C7A H7A 109.1 . . ?
C2 C7A H7A 109.1 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
Si2A C16A H16D 109.5 . . ?
Si2A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
Si2A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C22 C26A C28A 109.7(19) . . ?
C22 C26A C27A 123(2) . . ?
C28A C26A C27A 108(2) . . ?
C22 C26A H26A 104.8 . . ?
C28A C26A H26A 104.8 . . ?
C27A C26A H26A 104.8 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C31 O2 C32 111.1(3) . . ?
C31 O2 K 115.2(2) . . ?
C32 O2 K 113.4(3) . . ?
C34 O3 C33 111.6(3) . . ?
C34 O3 K 114.8(2) . . ?
C33 O3 K 112.9(3) . . ?
C37 O4 C38 112.0(3) . . ?
C37 O4 K 120.1(2) . . ?
C38 O4 K 117.0(3) . . ?
C39 O5 C40 111.5(3) . . ?
C39 O5 K 108.8(2) . . ?
C40 O5 K 109.0(2) . . ?
C43 O6 C44 111.8(3) . . ?
C43 O6 K 109.7(2) . . ?
C44 O6 K 110.2(2) . . ?
C45 O7 C46 111.9(3) . . ?
C45 O7 K 115.5(2) . . ?
C46 O7 K 120.1(2) . . ?
C1 N1 Si1 122.5(2) . . ?
C1 N1 Al1 118.3(2) . . ?
Si1 N1 Al1 117.88(17) . . ?
C1 N1 Al1A 118.1(3) . . ?
Si1 N1 Al1A 102.7(2) . . ?
C17 N2 Si2A 118.9(7) . . ?
C17 N2 Si2 120.3(3) . . ?
C17 N2 Al1 123.5(2) . . ?
Si2 N2 Al1 113.4(2) . . ?
C17 N2 Al1A 106.6(3) . . ?
Si2A N2 Al1A 111.5(6) . . ?
C29 N3 K 167.6(4) . . ?
C36 N4 C30 110.2(3) . . ?
C36 N4 C42 110.2(3) . . ?
C30 N4 C42 110.4(3) . . ?
C36 N4 K 105.2(2) . . ?
C30 N4 K 113.2(3) . . ?
C42 N4 K 107.5(3) . . ?
C35 N5 C41 110.6(3) . . ?
C35 N5 C47 110.0(3) . . ?
C41 N5 C47 109.7(3) . . ?
C35 N5 K 112.0(2) . . ?
C41 N5 K 108.0(3) . . ?
C47 N5 K 106.4(2) . . ?
C2 C1 C6 118.2(3) . . ?
C2 C1 N1 120.3(3) . . ?
C6 C1 N1 121.5(3) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C7 114.3(4) . . ?
C1 C2 C7 126.0(4) . . ?
C3 C2 C7A 137.9(8) . . ?
C1 C2 C7A 97.9(9) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C10 119.5(4) . . ?
C1 C6 C10 121.1(3) . . ?
C6 C10 C11 111.0(4) . . ?
C6 C10 C12 111.5(4) . . ?
C11 C10 C12 109.2(4) . . ?
C6 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
C22 C17 C18 119.4(3) . . ?
C22 C17 N2 120.6(3) . . ?
C18 C17 N2 120.0(3) . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 C23 117.3(4) . . ?
C17 C18 C23 123.9(4) . . ?
C20 C19 C18 122.1(4) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 121.6(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 119.3(4) . . ?
C21 C22 C26A 95.5(11) . . ?
C17 C22 C26A 142.6(10) . . ?
C21 C22 C26 123.1(4) . . ?
C17 C22 C26 117.4(4) . . ?
C18 C23 C25 113.7(4) . . ?
C18 C23 C24 108.7(4) . . ?
C25 C23 C24 110.3(4) . . ?
C18 C23 H23 108 . . ?
C25 C23 H23 108 . . ?
C24 C23 H23 108 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
N3 C29 Al1 171.2(4) . . ?
N3 C29 Al1A 135.8(5) . . ?
N4 C30 C31 112.5(4) . . ?
N4 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
N4 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
H30B C30 H30A 107.8 . . ?
O2 C31 C30 108.2(3) . . ?
O2 C31 H31B 110.1 . . ?
C30 C31 H31B 110.1 . . ?
O2 C31 H31A 110.1 . . ?
C30 C31 H31A 110.1 . . ?
H31B C31 H31A 108.4 . . ?
O2 C32 C33 108.4(4) . . ?
O2 C32 H32B 110 . . ?
C33 C32 H32B 110 . . ?
O2 C32 H32A 110 . . ?
C33 C32 H32A 110 . . ?
H32B C32 H32A 108.4 . . ?
O3 C33 C32 109.6(4) . . ?
O3 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
O3 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
H33B C33 H33A 108.2 . . ?
O3 C34 C35 108.3(3) . . ?
O3 C34 H34B 110 . . ?
C35 C34 H34B 110 . . ?
O3 C34 H34A 110 . . ?
C35 C34 H34A 110 . . ?
H34B C34 H34A 108.4 . . ?
N5 C35 C34 112.5(4) . . ?
N5 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
N5 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
H35B C35 H35A 107.8 . . ?
N4 C36 C37 113.8(4) . . ?
N4 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
N4 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
H36B C36 H36A 107.7 . . ?
O4 C37 C36 108.8(3) . . ?
O4 C37 H37B 109.9 . . ?
C36 C37 H37B 109.9 . . ?
O4 C37 H37A 109.9 . . ?
C36 C37 H37A 109.9 . . ?
H37B C37 H37A 108.3 . . ?
O4 C38 C39 108.3(3) . . ?
O4 C38 H38B 110 . . ?
C39 C38 H38B 110 . . ?
O4 C38 H38A 110 . . ?
C39 C38 H38A 110 . . ?
H38B C38 H38A 108.4 . . ?
O5 C39 C38 109.9(3) . . ?
O5 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
O5 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
H39B C39 H39A 108.2 . . ?
O5 C40 C41 108.6(3) . . ?
O5 C40 H40B 110 . . ?
C41 C40 H40B 110 . . ?
O5 C40 H40A 110 . . ?
C41 C40 H40A 110 . . ?
H40B C40 H40A 108.3 . . ?
N5 C41 C40 113.8(3) . . ?
N5 C41 H41B 108.8 . . ?
C40 C41 H41B 108.8 . . ?
N5 C41 H41A 108.8 . . ?
C40 C41 H41A 108.8 . . ?
H41B C41 H41A 107.7 . . ?
N4 C42 C43 113.7(3) . . ?
N4 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
N4 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
H42B C42 H42A 107.7 . . ?
O6 C43 C42 109.4(3) . . ?
O6 C43 H43B 109.8 . . ?
C42 C43 H43B 109.8 . . ?
O6 C43 H43A 109.8 . . ?
C42 C43 H43A 109.8 . . ?
H43B C43 H43A 108.3 . . ?
O6 C44 C45 109.9(3) . . ?
O6 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
O6 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
H44B C44 H44A 108.2 . . ?
O7 C45 C44 109.5(3) . . ?
O7 C45 H45B 109.8 . . ?
C44 C45 H45B 109.8 . . ?
O7 C45 H45A 109.8 . . ?
C44 C45 H45A 109.8 . . ?
H45B C45 H45A 108.2 . . ?
O7 C46 C47 108.4(3) . . ?
O7 C46 H46B 110 . . ?
C47 C46 H46B 110 . . ?
O7 C46 H46A 110 . . ?
C47 C46 H46A 110 . . ?
H46B C46 H46A 108.4 . . ?
N5 C47 C46 114.2(3) . . ?
N5 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
N5 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
H47B C47 H47A 107.6 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-4-THF
_database_code_depnum_ccdc_archive 'CCDC 2247350'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;

_audit_creation_date             2021-10-29T14:20:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C67 H101.61 Al K N5 O3 Si2'
_chemical_formula_sum            'C67 H101.61 Al K N5 O3 Si2'
_chemical_formula_weight         1147.4

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7748(6)
_cell_length_b                   14.6769(7)
_cell_length_c                   19.1675(8)
_cell_angle_alpha                84.046(4)
_cell_angle_beta                 88.135(4)
_cell_angle_gamma                65.381(5)
_cell_volume                     3249.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    9093
_cell_measurement_theta_min      3.866
_cell_measurement_theta_max      72.935
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.092
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1245.22
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -9 -1 0.0535
-3 -9 4 0.057
4 9 1 0.0374
4 9 -4 0.0361
4 -3 -9 0.066
-7 -2 -5 0.0813
-6 1 5 0.0799
3 4 12 0.0589
8 1 0 0.054
3 -2 10 0.0633
-1 8 1 0.0577
-2 6 -4 0.0672
8 7 1 0.0442
-8 -6 2 0.079
-7 -7 -6 0.0592
2 3 12 0.0573
5 -1 8 0.0579
4 -5 1 0.0646
2 -7 -7 0.0662
-1 -5 -11 0.0507
-1 -6 9 0.0595
-2 -9 2 0.0575
-5 -8 3 0.0573
-5 -9 -3 0.0475
-4 -6 -10 0.0499
-6 2 -1 0.0728
8 4 3 0.0434
6 -3 -5 0.0607


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.564
_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_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0618079
_diffrn_orient_matrix_ub_12      0.0628207
_diffrn_orient_matrix_ub_13      -0.0352825
_diffrn_orient_matrix_ub_21      0.1159464
_diffrn_orient_matrix_ub_22      -0.0932162
_diffrn_orient_matrix_ub_23      0.0084974
_diffrn_orient_matrix_ub_31      -0.0183073
_diffrn_orient_matrix_ub_32      -0.0287774
_diffrn_orient_matrix_ub_33      -0.0722083
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_number            43228
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.8064
_diffrn_reflns_theta_max         73.2383
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9783
_diffrn_measured_fraction_theta_max 0.9936
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_number_total             12963
_reflns_number_gt                10297
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²+1.6957P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12963
_refine_ls_number_parameters     864
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.046

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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
Si1 Si 1.10811(5) 0.10190(5) 0.31964(3) 0.03650(15) Uani 1 d . .
Si2 Si 0.90094(5) 0.05200(5) 0.32168(3) 0.03591(14) Uani 1 d . .
Al Al 0.87198(5) 0.26570(5) 0.28163(3) 0.03165(14) Uani 1 d . .
O1 O 1.00762(13) 0.06959(12) 0.35358(8) 0.0355(3) Uani 1 d . .
N1 N 1.03245(15) 0.21586(14) 0.27153(9) 0.0354(4) Uani 1 d . .
N2 N 0.82461(16) 0.16259(14) 0.27001(9) 0.0339(4) Uani 1 d . .
N3 N 0.59813(17) 0.61191(15) 0.33700(10) 0.0400(4) Uani 1 d . .
N4 N 0.80516(15) 0.34430(14) 0.35817(9) 0.0325(4) Uani 1 d . .
N5 N 0.7175(2) 0.48150(16) 0.19327(10) 0.0476(5) Uani 1 d . .
C1 C 1.10196(19) 0.26360(19) 0.23763(12) 0.0420(6) Uani 1 d . .
C2 C 1.13556(19) 0.32670(19) 0.27307(13) 0.0433(6) Uani 1 d . .
C3 C 1.2125(2) 0.3634(2) 0.24181(16) 0.0557(7) Uani 1 d . .
H3 H 1.2354 0.405 0.2666 0.067 Uiso 1 calc . .
C4 C 1.2560(3) 0.3409(3) 0.17578(18) 0.0661(9) Uani 1 d . .
H4 H 1.3103 0.3646 0.1559 0.079 Uiso 1 calc . .
C5 C 1.2194(3) 0.2840(3) 0.13990(16) 0.0638(9) Uani 1 d . .
H5 H 1.247 0.2706 0.0938 0.077 Uiso 1 calc . .
C6 C 1.1426(2) 0.2443(2) 0.16824(14) 0.0521(7) Uani 1 d . .
C7 C 1.0870(2) 0.36319(19) 0.34303(13) 0.0411(5) Uani 1 d . .
H7 H 1.0417 0.3248 0.3621 0.049 Uiso 1 calc . .
C8 C 1.0048(2) 0.4751(2) 0.33189(15) 0.0490(6) Uani 1 d . .
H8A H 1.0464 0.5135 0.3101 0.073 Uiso 1 calc . .
H8B H 0.9748 0.4996 0.3772 0.073 Uiso 1 calc . .
H8C H 0.9407 0.4838 0.3012 0.073 Uiso 1 calc . .
C9 C 1.1797(2) 0.3483(2) 0.39770(15) 0.0501(6) Uani 1 d . .
H9A H 1.2351 0.2775 0.4027 0.075 Uiso 1 calc . .
H9B H 1.1433 0.3669 0.4429 0.075 Uiso 1 calc . .
H9C H 1.2198 0.3909 0.3823 0.075 Uiso 1 calc . .
C10 C 1.1039(3) 0.1873(3) 0.12164(14) 0.0633(8) Uani 1 d . .
H10 H 1.0526 0.1609 0.1491 0.076 Uiso 1 calc . .
C11 C 1.0351(4) 0.2593(3) 0.05878(18) 0.0867(12) Uani 1 d . .
H11A H 0.964 0.3111 0.0755 0.13 Uiso 1 calc . .
H11B H 1.0158 0.2213 0.0262 0.13 Uiso 1 calc . .
H11C H 1.0816 0.2915 0.0347 0.13 Uiso 1 calc . .
C12 C 1.2055(4) 0.0980(3) 0.09315(18) 0.0838(12) Uani 1 d . .
H12A H 1.2462 0.1237 0.0578 0.126 Uiso 1 calc . .
H12B H 1.1761 0.0553 0.0718 0.126 Uiso 1 calc . .
H12C H 1.2585 0.0584 0.1318 0.126 Uiso 1 calc . .
C13 C 1.1969(2) 0.1028(2) 0.39445(14) 0.0496(6) Uani 1 d . .
H13A H 1.1486 0.1527 0.4254 0.074 Uiso 1 calc . .
H13B H 1.2597 0.1201 0.3765 0.074 Uiso 1 calc . .
H13C H 1.2291 0.0359 0.4207 0.074 Uiso 1 calc . .
C14 C 1.2066(2) -0.0002(2) 0.26777(15) 0.0556(7) Uani 1 d . .
H14A H 1.2355 -0.0645 0.2974 0.083 Uiso 1 calc . .
H14B H 1.2715 0.015 0.2512 0.083 Uiso 1 calc . .
H14C H 1.1645 -0.0049 0.2274 0.083 Uiso 1 calc . .
C15 C 0.8215(2) 0.0212(2) 0.39681(14) 0.0497(6) Uani 1 d . .
H15A H 0.874 -0.0391 0.4253 0.075 Uiso 1 calc . .
H15B H 0.7581 0.0087 0.3791 0.075 Uiso 1 calc . .
H15C H 0.7905 0.0778 0.4257 0.075 Uiso 1 calc . .
C16 C 0.9595(3) -0.06410(19) 0.27487(15) 0.0530(7) Uani 1 d . .
H16A H 1.006 -0.0553 0.2353 0.08 Uiso 1 calc . .
H16B H 0.8956 -0.0763 0.2575 0.08 Uiso 1 calc . .
H16C H 1.0075 -0.1217 0.3073 0.08 Uiso 1 calc . .
C17 C 0.7264(2) 0.16108(17) 0.23550(12) 0.0380(5) Uani 1 d . .
C18 C 0.6170(2) 0.19482(18) 0.26736(13) 0.0415(5) Uani 1 d . .
C19 C 0.5274(2) 0.1818(2) 0.23663(16) 0.0538(7) Uani 1 d . .
H19 H 0.4546 0.2037 0.2588 0.065 Uiso 1 calc . .
C20 C 0.5423(3) 0.1378(3) 0.17459(18) 0.0649(8) Uani 1 d . .
H20 H 0.4811 0.1277 0.155 0.078 Uiso 1 calc . .
C21 C 0.6466(3) 0.1089(2) 0.14171(16) 0.0615(8) Uani 1 d . .
H21 H 0.656 0.0805 0.0984 0.074 Uiso 1 calc . .
C22 C 0.7392(2) 0.12014(19) 0.17021(13) 0.0481(6) Uani 1 d . .
C23 C 0.5898(2) 0.25044(19) 0.33257(13) 0.0404(5) Uani 1 d . .
H23 H 0.664 0.2432 0.3533 0.049 Uiso 1 calc . .
C24 C 0.5161(2) 0.3633(2) 0.31222(14) 0.0468(6) Uani 1 d . .
H24A H 0.5595 0.391 0.2804 0.07 Uiso 1 calc . .
H24B H 0.4966 0.3989 0.3546 0.07 Uiso 1 calc . .
H24C H 0.4452 0.3717 0.2887 0.07 Uiso 1 calc . .
C25 C 0.5277(3) 0.2100(2) 0.38836(16) 0.0555(7) Uani 1 d . .
H25A H 0.4506 0.2239 0.3711 0.083 Uiso 1 calc . .
H25B H 0.5212 0.2429 0.4312 0.083 Uiso 1 calc . .
H25C H 0.5716 0.1371 0.3986 0.083 Uiso 1 calc . .
C26 C 0.8473(3) 0.0933(2) 0.12645(14) 0.0577(7) Uani 1 d . .
H26 H 0.9104 0.093 0.1562 0.069 Uiso 1 calc . .
C27 C 0.8245(4) 0.1740(3) 0.06437(18) 0.0836(12) Uani 1 d . .
H27A H 0.7584 0.1793 0.037 0.125 Uiso 1 calc . .
H27B H 0.8926 0.1553 0.0345 0.125 Uiso 1 calc . .
H27C H 0.808 0.239 0.0819 0.125 Uiso 1 calc . .
C28 C 0.8880(4) -0.0098(3) 0.09790(18) 0.0794(11) Uani 1 d . .
H28A H 0.8875 -0.06 0.1356 0.119 Uiso 1 calc . .
H28B H 0.9664 -0.0296 0.0799 0.119 Uiso 1 calc . .
H28C H 0.8362 -0.0056 0.0599 0.119 Uiso 1 calc . .
C29 C 0.6807(2) 0.52894(18) 0.33197(11) 0.0382(5) Uani 1 d . .
C30 C 0.6184(2) 0.70273(18) 0.34796(14) 0.0418(5) Uani 1 d . .
C40 C 0.74403(18) 0.43493(17) 0.31695(11) 0.0333(4) Uani 1 d . .
C41 C 0.79798(18) 0.34144(16) 0.43500(10) 0.0316(4) Uani 1 d . .
C42 C 0.8490(2) 0.40812(18) 0.46444(12) 0.0371(5) Uani 1 d . .
H42A H 0.9299 0.3869 0.4492 0.045 Uiso 1 calc . .
H42B H 0.8051 0.4791 0.4454 0.045 Uiso 1 calc . .
C43 C 0.67313(19) 0.37454(18) 0.46081(11) 0.0353(5) Uani 1 d . .
H43A H 0.6264 0.4449 0.4417 0.042 Uiso 1 calc . .
H43B H 0.6394 0.3313 0.4434 0.042 Uiso 1 calc . .
C44 C 0.8678(2) 0.23292(17) 0.46597(11) 0.0386(5) Uani 1 d . .
H44A H 0.9487 0.2105 0.4506 0.046 Uiso 1 calc . .
H44B H 0.8363 0.1883 0.4482 0.046 Uiso 1 calc . .
C45 C 0.8449(2) 0.40039(19) 0.54481(12) 0.0411(5) Uani 1 d . .
H45 H 0.8783 0.4444 0.5625 0.049 Uiso 1 calc . .
C46 C 0.7197(2) 0.43448(19) 0.56830(12) 0.0427(5) Uani 1 d . .
H46A H 0.7164 0.4306 0.6201 0.051 Uiso 1 calc . .
H46B H 0.6743 0.5053 0.5495 0.051 Uiso 1 calc . .
C47 C 0.6691(2) 0.36678(19) 0.54151(11) 0.0399(5) Uani 1 d . .
H47 H 0.5875 0.3887 0.557 0.048 Uiso 1 calc . .
C48 C 0.7396(2) 0.2575(2) 0.57064(12) 0.0435(5) Uani 1 d . .
H48A H 0.7369 0.2517 0.6225 0.052 Uiso 1 calc . .
H48B H 0.7064 0.2136 0.5537 0.052 Uiso 1 calc . .
C49 C 0.8642(2) 0.22378(18) 0.54687(12) 0.0416(5) Uani 1 d . .
H49 H 0.91 0.1522 0.5657 0.05 Uiso 1 calc . .
C50 C 0.9152(2) 0.2907(2) 0.57413(13) 0.0459(6) Uani 1 d . .
H50A H 0.9963 0.2687 0.5593 0.055 Uiso 1 calc . .
H50B H 0.9135 0.2851 0.626 0.055 Uiso 1 calc . .
C51 C 0.76972(19) 0.41122(17) 0.24170(11) 0.0361(5) Uani 1 d . .
C52 C 0.7353(3) 0.4704(2) 0.12038(13) 0.0547(7) Uani 1 d . .
C53 C 0.6629(3) 0.4406(2) 0.08271(14) 0.0644(9) Uani 1 d . .
C57 C 0.8120(3) 0.5049(2) 0.08584(15) 0.0663(9) Uani 1 d . .
C58 C 0.5797(3) 0.4040(3) 0.11872(17) 0.0716(10) Uani 1 d . .
H58A H 0.5451 0.3795 0.0843 0.107 Uiso 1 calc . .
H58B H 0.5191 0.4594 0.1405 0.107 Uiso 1 calc . .
H58C H 0.6205 0.349 0.1549 0.107 Uiso 1 calc . .
C59 C 0.8881(4) 0.5358(3) 0.12708(19) 0.0830(12) Uani 1 d . .
H59A H 0.8418 0.5808 0.1615 0.124 Uiso 1 calc . .
H59B H 0.9237 0.571 0.0951 0.124 Uiso 1 calc . .
H59C H 0.9484 0.4758 0.1515 0.124 Uiso 1 calc . .
O2 O 0.2706(3) 0.6623(3) 0.18310(17) 0.1112(12) Uani 1 d . .
C60 C 0.1974(9) 0.6299(7) 0.2253(3) 0.196(5) Uani 1 d . .
H60A H 0.2342 0.5555 0.2336 0.235 Uiso 1 calc A 1
H60B H 0.1891 0.657 0.2713 0.235 Uiso 1 calc A 1
C61 C 0.0872(7) 0.6596(5) 0.1958(3) 0.124(2) Uani 1 d . .
H61A H 0.0264 0.7003 0.2272 0.149 Uiso 1 calc . .
H61B H 0.0735 0.6005 0.1862 0.149 Uiso 1 calc . .
C62 C 0.0908(4) 0.7200(3) 0.1305(2) 0.0945(14) Uani 1 d . .
H62A H 0.0201 0.7835 0.1249 0.113 Uiso 1 calc . .
H62B H 0.0971 0.6821 0.0896 0.113 Uiso 1 calc . .
C63 C 0.1948(4) 0.7418(3) 0.1362(2) 0.0997(15) Uani 1 d . .
H63A H 0.2308 0.743 0.0898 0.12 Uiso 1 calc . .
H63B H 0.1737 0.8075 0.1548 0.12 Uiso 1 calc . .
C31 C 0.5353(5) 0.7877(4) 0.2950(4) 0.0548(13) Uani 0.694(3) d B 1
H31A H 0.5552 0.7697 0.2464 0.066 Uiso 0.694(3) calc B 1
H31B H 0.455 0.7966 0.3037 0.066 Uiso 0.694(3) calc B 1
C32 C 0.5906(10) 0.7239(9) 0.4182(4) 0.058(3) Uani 0.694(3) d B 1
H32A H 0.6436 0.6675 0.4504 0.07 Uiso 0.694(3) calc B 1
H32B H 0.5111 0.7312 0.428 0.07 Uiso 0.694(3) calc B 1
C33 C 0.7395(6) 0.6941(8) 0.3282(6) 0.051(3) Uani 0.694(3) d B 1
H33A H 0.7518 0.6869 0.2774 0.061 Uiso 0.694(3) calc B 1
H33B H 0.7981 0.6336 0.3545 0.061 Uiso 0.694(3) calc B 1
C34 C 0.5467(5) 0.8848(4) 0.3041(4) 0.0650(15) Uani 0.694(3) d B 1
H34 H 0.4921 0.941 0.2714 0.078 Uiso 0.694(3) calc B 1
C35 C 0.6703(6) 0.8714(5) 0.2890(4) 0.0611(15) Uani 0.694(3) d B 1
H35A H 0.6761 0.9364 0.2902 0.073 Uiso 0.694(3) calc B 1
H35B H 0.6928 0.8485 0.2418 0.073 Uiso 0.694(3) calc B 1
C36 C 0.7530(15) 0.7910(12) 0.3462(10) 0.049(2) Uani 0.694(3) d B 1
H36 H 0.8337 0.7821 0.3357 0.058 Uiso 0.694(3) calc B 1
C37 C 0.7328(11) 0.8051(8) 0.4176(7) 0.063(3) Uani 0.694(3) d B 1
H37A H 0.7452 0.8642 0.4288 0.076 Uiso 0.694(3) calc B 1
H37B H 0.7855 0.745 0.4472 0.076 Uiso 0.694(3) calc B 1
C38 C 0.6009(10) 0.8228(8) 0.4312(5) 0.074(3) Uani 0.694(3) d B 1
H38 H 0.5793 0.8388 0.4805 0.089 Uiso 0.694(3) calc B 1
C39 C 0.5187(6) 0.9082(5) 0.3790(6) 0.084(3) Uani 0.694(3) d B 1
H39A H 0.4384 0.9178 0.3888 0.101 Uiso 0.694(3) calc B 1
H39B H 0.5248 0.9718 0.3857 0.101 Uiso 0.694(3) calc B 1
C54 C 0.6604(8) 0.4430(8) 0.0100(5) 0.057(2) Uani 0.694(3) d B 1
H54 H 0.6114 0.4219 -0.0136 0.068 Uiso 0.694(3) calc B 1
C55 C 0.7343(8) 0.4786(8) -0.0254(7) 0.060(2) Uani 0.694(3) d B 1
H55 H 0.7353 0.4837 -0.0753 0.072 Uiso 0.694(3) calc B 1
C56 C 0.8061(8) 0.5064(8) 0.0101(6) 0.058(3) Uani 0.694(3) d B 1
H56 H 0.8562 0.5285 -0.0171 0.069 Uiso 0.694(3) calc B 1
C31A C 0.5157(12) 0.8018(11) 0.3255(6) 0.050(3) Uani 0.306(3) d B 2
H31C H 0.5029 0.8057 0.2744 0.06 Uiso 0.306(3) calc B 2
H31D H 0.4461 0.8011 0.3494 0.06 Uiso 0.306(3) calc B 2
C32A C 0.6082(16) 0.7140(17) 0.4368(8) 0.030(3) Uani 0.306(3) d B 2
H32C H 0.5327 0.7168 0.4531 0.036 Uiso 0.306(3) calc B 2
H32D H 0.6689 0.6534 0.4616 0.036 Uiso 0.306(3) calc B 2
C33A C 0.730(2) 0.695(2) 0.3337(13) 0.072(10) Uani 0.306(3) d B 2
H33C H 0.7538 0.6693 0.2875 0.086 Uiso 0.306(3) calc B 2
H33D H 0.7839 0.6467 0.3696 0.086 Uiso 0.306(3) calc B 2
C34A C 0.5291(11) 0.8960(8) 0.3412(7) 0.041(3) Uani 0.306(3) d B 2
H34A H 0.464 0.9564 0.3182 0.05 Uiso 0.306(3) calc B 2
C35A C 0.6396(13) 0.8972(10) 0.3152(7) 0.052(3) Uani 0.306(3) d B 2
H35C H 0.6548 0.9487 0.3372 0.062 Uiso 0.306(3) calc B 2
H35D H 0.6347 0.9146 0.2637 0.062 Uiso 0.306(3) calc B 2
C36A C 0.737(4) 0.794(3) 0.333(2) 0.064(10) Uani 0.306(3) d B 2
H36A H 0.8136 0.7909 0.3174 0.076 Uiso 0.306(3) calc B 2
C37A C 0.713(3) 0.812(2) 0.4234(16) 0.078(10) Uani 0.306(3) d B 2
H37C H 0.7818 0.7624 0.4495 0.094 Uiso 0.306(3) calc B 2
H37D H 0.7093 0.8797 0.4292 0.094 Uiso 0.306(3) calc B 2
C38A C 0.6205(14) 0.8064(15) 0.4558(7) 0.041(3) Uani 0.306(3) d B 2
H38A H 0.6245 0.8073 0.5077 0.049 Uiso 0.306(3) calc B 2
C39A C 0.5209(12) 0.9005(11) 0.4217(6) 0.050(3) Uani 0.306(3) d B 2
H39C H 0.5267 0.9621 0.4341 0.06 Uiso 0.306(3) calc B 2
H39D H 0.4462 0.902 0.4385 0.06 Uiso 0.306(3) calc B 2
C54A C 0.7006(17) 0.4520(17) 0.0071(12) 0.049(4) Uani 0.306(3) d B 2
H54A H 0.6625 0.4315 -0.0258 0.059 Uiso 0.306(3) calc B 2
C55A C 0.7784(17) 0.4859(18) -0.0229(14) 0.052(5) Uani 0.306(3) d B 2
H55A H 0.7891 0.4881 -0.0722 0.063 Uiso 0.306(3) calc B 2
C56A C 0.842(2) 0.517(2) 0.0197(14) 0.057(5) Uani 0.306(3) d B 2
H56A H 0.897 0.5429 0.004 0.068 Uiso 0.306(3) calc B 2
K1 K 0.48210(8) 0.60892(8) 0.21651(5) 0.0585(3) Uani 0.694(3) d B 1
O3 O 0.4657(3) 0.7440(3) 0.1077(2) 0.0824(12) Uani 0.694(3) d B 1
C64 C 0.5314(8) 0.7283(5) 0.0452(4) 0.096(2) Uani 0.694(3) d B 1
H64A H 0.4814 0.742 0.0035 0.115 Uiso 0.694(3) calc B 1
H64B H 0.5911 0.6583 0.0469 0.115 Uiso 0.694(3) calc B 1
C65 C 0.5859(8) 0.8028(8) 0.0433(7) 0.135(4) Uani 0.694(3) d B 1
H65A H 0.5989 0.8252 -0.0054 0.163 Uiso 0.694(3) calc B 1
H65B H 0.6597 0.7739 0.0698 0.163 Uiso 0.694(3) calc B 1
C66 C 0.4907(7) 0.8914(5) 0.0803(4) 0.100(2) Uani 0.694(3) d B 1
H66A H 0.5243 0.9099 0.1194 0.12 Uiso 0.694(3) calc B 1
H66B H 0.4531 0.9517 0.0465 0.12 Uiso 0.694(3) calc B 1
C67 C 0.4073(5) 0.8493(4) 0.1067(3) 0.0753(15) Uani 0.694(3) d B 1
H67A H 0.3817 0.8685 0.1544 0.09 Uiso 0.694(3) calc B 1
H67B H 0.3389 0.875 0.0753 0.09 Uiso 0.694(3) calc B 1
K1A K 0.5196(2) 0.65759(18) 0.19537(13) 0.0604(8) Uani 0.306(3) d B 2
O3A O 0.5385(8) 0.8095(7) 0.1039(5) 0.078(2) Uiso 0.306(3) d B 2
C64A C 0.5797(12) 0.8840(11) 0.1163(7) 0.079(3) Uiso 0.306(3) d B 2
H64C H 0.5499 0.9403 0.0787 0.094 Uiso 0.306(3) calc B 2
H64D H 0.5491 0.9111 0.1615 0.094 Uiso 0.306(3) calc B 2
C65A C 0.7031(14) 0.8446(13) 0.1184(9) 0.098(4) Uiso 0.306(3) d B 2
H65C H 0.7264 0.8982 0.127 0.147 Uiso 0.306(3) calc B 2
H65D H 0.7331 0.7897 0.1562 0.147 Uiso 0.306(3) calc B 2
H65E H 0.7339 0.8189 0.0735 0.147 Uiso 0.306(3) calc B 2
C66A C 0.5419(15) 0.8051(14) 0.0312(10) 0.075(4) Uiso 0.306(3) d B 2
H66C H 0.6213 0.7872 0.014 0.09 Uiso 0.306(3) calc B 2
H66D H 0.4908 0.8711 0.007 0.09 Uiso 0.306(3) calc B 2
C67A C 0.501(2) 0.7242(19) 0.0169(14) 0.130(10) Uiso 0.306(3) d B 2
H67C H 0.5021 0.7188 -0.0337 0.196 Uiso 0.306(3) calc B 2
H67D H 0.5523 0.6593 0.0411 0.196 Uiso 0.306(3) calc B 2
H67E H 0.4224 0.7428 0.0341 0.196 Uiso 0.306(3) calc B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.

 There is significant disorder in the molecule due to the presence of either
 THF / Et2O at one of the coordination sites of potassium. This was modelled
 as THF (67.4%) and Et2O (30.6%), leading to the non-integer value for the 
 number of hydrogen atoms in the asymmetric unit. This substitution caused
 additional disordered in the molecule which was modelled for the major 
 components but ignored for the minor components (leading to the Alert Level
 B concerning the large Ueq(max)/Ueq(min) or carbon).
 

;
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
Si1 O1 1.6387(16) . ?
Si1 N1 1.7243(18) . ?
Si1 C13 1.861(3) . ?
Si1 C14 1.864(3) . ?
Si2 O1 1.6365(17) . ?
Si2 N2 1.7254(18) . ?
Si2 C15 1.860(3) . ?
Si2 C16 1.865(3) . ?
Al N1 1.8787(19) . ?
Al N2 1.883(2) . ?
Al N4 1.9134(19) . ?
Al C51 2.063(2) . ?
Al C40 2.489(2) . ?
N1 C1 1.445(3) . ?
N2 C17 1.446(3) . ?
N3 C29 1.246(3) . ?
N3 C30 1.495(3) . ?
N3 K1 2.798(2) . ?
N3 K1A 2.840(3) . ?
N4 C40 1.400(3) . ?
N4 C41 1.470(3) . ?
N5 C51 1.280(3) . ?
N5 C52 1.423(3) . ?
N5 K1A 2.764(3) . ?
N5 K1 2.853(2) . ?
C1 C2 1.408(4) . ?
C1 C6 1.424(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.513(4) . ?
C3 C4 1.381(5) . ?
C3 H3 0.95 . ?
C4 C5 1.362(5) . ?
C4 H4 0.95 . ?
C5 C6 1.405(4) . ?
C5 H5 0.95 . ?
C6 C10 1.508(5) . ?
C7 C8 1.533(3) . ?
C7 C9 1.538(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 1.540(4) . ?
C10 C12 1.544(5) . ?
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 1.416(3) . ?
C17 C22 1.419(3) . ?
C18 C19 1.393(4) . ?
C18 C23 1.515(3) . ?
C19 C20 1.382(4) . ?
C19 H19 0.95 . ?
C20 C21 1.372(5) . ?
C20 H20 0.95 . ?
C21 C22 1.396(4) . ?
C21 H21 0.95 . ?
C22 C26 1.519(4) . ?
C23 C25 1.526(4) . ?
C23 C24 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 1.532(4) . ?
C26 C28 1.535(4) . ?
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 1.334(3) . ?
C29 K1 3.172(2) . ?
C29 K1A 3.278(3) . ?
C30 C33A 1.40(3) . ?
C30 C32 1.414(10) . ?
C30 C31A 1.529(14) . ?
C30 C33 1.537(7) . ?
C30 C31 1.555(6) . ?
C30 C32A 1.723(17) . ?
C30 K1A 3.453(3) . ?
C40 C51 1.512(3) . ?
C41 C44 1.530(3) . ?
C41 C42 1.540(3) . ?
C41 C43 1.542(3) . ?
C42 C45 1.534(3) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C47 1.540(3) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C49 1.543(3) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 C46 1.531(4) . ?
C45 C50 1.534(3) . ?
C45 H45 1 . ?
C46 C47 1.527(4) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48 1.529(3) . ?
C47 H47 1 . ?
C48 C49 1.526(4) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 C50 1.524(4) . ?
C49 H49 1 . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C52 C57 1.399(5) . ?
C52 C53 1.418(5) . ?
C52 K1A 3.385(3) . ?
C53 C54 1.391(10) . ?
C53 C58 1.499(5) . ?
C53 C54A 1.53(2) . ?
C57 C56A 1.33(3) . ?
C57 C56 1.454(11) . ?
C57 C59 1.506(6) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
O2 C60 1.412(8) . ?
O2 C63 1.416(5) . ?
O2 K1 2.563(4) . ?
O2 K1A 3.169(5) . ?
C60 C61 1.407(9) . ?
C60 K1 3.520(9) . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 C62 1.468(6) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 C63 1.500(7) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C31 C34 1.519(8) . ?
C31 K1 3.461(6) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C38 1.555(15) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C36 1.58(2) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C39 1.509(10) . ?
C34 C35 1.530(9) . ?
C34 H34 1 . ?
C35 C36 1.574(18) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.40(2) . ?
C36 H36 1 . ?
C37 C38 1.611(17) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.544(12) . ?
C38 H38 1 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C54 C55 1.387(10) . ?
C54 H54 0.95 . ?
C55 C56 1.371(11) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C31A C34A 1.523(18) . ?
C31A K1A 3.420(12) . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C32A C38A 1.51(3) . ?
C32A H32C 0.99 . ?
C32A H32D 0.99 . ?
C33A C36A 1.48(5) . ?
C33A H33C 0.99 . ?
C33A H33D 0.99 . ?
C34A C35A 1.49(2) . ?
C34A C39A 1.550(14) . ?
C34A H34A 1 . ?
C35A C36A 1.52(4) . ?
C35A H35C 0.99 . ?
C35A H35D 0.99 . ?
C36A C37A 1.78(6) . ?
C36A H36A 1 . ?
C37A C38A 1.34(4) . ?
C37A H37C 0.99 . ?
C37A H37D 0.99 . ?
C38A C39A 1.535(18) . ?
C38A H38A 1 . ?
C39A H39C 0.99 . ?
C39A H39D 0.99 . ?
C54A C55A 1.37(2) . ?
C54A H54A 0.95 . ?
C55A C56A 1.41(2) . ?
C55A H55A 0.95 . ?
C56A H56A 0.95 . ?
K1 O3 2.673(4) . ?
O3 C67 1.407(6) . ?
O3 C64 1.423(8) . ?
C64 C65 1.519(13) . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
C65 C66 1.578(11) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 C67 1.491(9) . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
K1A O3A 2.776(10) . ?
O3A C66A 1.40(2) . ?
O3A C64A 1.439(16) . ?
C64A C65A 1.44(2) . ?
C64A H64C 0.99 . ?
C64A H64D 0.99 . ?
C65A H65C 0.98 . ?
C65A H65D 0.98 . ?
C65A H65E 0.98 . ?
C66A C67A 1.533(17) . ?
C66A H66C 0.99 . ?
C66A H66D 0.99 . ?
C67A H67C 0.98 . ?
C67A H67D 0.98 . ?
C67A H67E 0.98 . ?

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
O1 Si1 N1 103.92(9) . . ?
O1 Si1 C13 106.49(11) . . ?
N1 Si1 C13 116.73(11) . . ?
O1 Si1 C14 108.76(12) . . ?
N1 Si1 C14 115.06(11) . . ?
C13 Si1 C14 105.40(13) . . ?
O1 Si2 N2 104.05(9) . . ?
O1 Si2 C15 107.81(11) . . ?
N2 Si2 C15 115.80(11) . . ?
O1 Si2 C16 109.39(12) . . ?
N2 Si2 C16 115.39(11) . . ?
C15 Si2 C16 104.17(14) . . ?
N1 Al N2 109.17(9) . . ?
N1 Al N4 117.57(9) . . ?
N2 Al N4 116.15(8) . . ?
N1 Al C51 119.32(9) . . ?
N2 Al C51 119.12(9) . . ?
N4 Al C51 71.36(8) . . ?
N1 Al C40 125.65(9) . . ?
N2 Al C40 124.89(8) . . ?
N4 Al C40 34.01(7) . . ?
C51 Al C40 37.35(8) . . ?
Si2 O1 Si1 134.83(10) . . ?
C1 N1 Si1 115.27(14) . . ?
C1 N1 Al 130.08(15) . . ?
Si1 N1 Al 114.09(10) . . ?
C17 N2 Si2 112.50(15) . . ?
C17 N2 Al 133.15(15) . . ?
Si2 N2 Al 113.50(10) . . ?
C29 N3 C30 120.6(2) . . ?
C29 N3 K1 95.57(16) . . ?
C30 N3 K1 120.19(14) . . ?
C29 N3 K1A 99.17(16) . . ?
C30 N3 K1A 101.01(15) . . ?
C40 N4 C41 119.50(18) . . ?
C40 N4 Al 96.13(13) . . ?
C41 N4 Al 144.36(14) . . ?
C51 N5 C52 123.6(2) . . ?
C51 N5 K1A 131.42(17) . . ?
C52 N5 K1A 103.17(15) . . ?
C51 N5 K1 117.02(16) . . ?
C52 N5 K1 109.70(16) . . ?
C2 C1 C6 118.2(2) . . ?
C2 C1 N1 121.2(2) . . ?
C6 C1 N1 120.5(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C7 116.6(3) . . ?
C1 C2 C7 123.3(2) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 122.7(3) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C10 117.5(3) . . ?
C1 C6 C10 123.8(3) . . ?
C2 C7 C8 109.2(2) . . ?
C2 C7 C9 113.6(2) . . ?
C8 C7 C9 109.3(2) . . ?
C2 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
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 109.2(3) . . ?
C6 C10 C12 112.7(3) . . ?
C11 C10 C12 108.3(3) . . ?
C6 C10 H10 108.8 . . ?
C11 C10 H10 108.8 . . ?
C12 C10 H10 108.8 . . ?
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 118.2(2) . . ?
C18 C17 N2 121.3(2) . . ?
C22 C17 N2 120.5(2) . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 C23 117.4(2) . . ?
C17 C18 C23 122.7(2) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 121.8(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.5(3) . . ?
C21 C22 C26 117.2(3) . . ?
C17 C22 C26 123.2(3) . . ?
C18 C23 C25 113.2(2) . . ?
C18 C23 C24 109.5(2) . . ?
C25 C23 C24 109.5(2) . . ?
C18 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
C24 C23 H23 108.2 . . ?
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 109.0(3) . . ?
C22 C26 C28 113.6(3) . . ?
C27 C26 C28 108.5(3) . . ?
C22 C26 H26 108.5 . . ?
C27 C26 H26 108.5 . . ?
C28 C26 H26 108.5 . . ?
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 162.2(3) . . ?
N3 C29 K1 61.42(14) . . ?
C40 C29 K1 102.75(16) . . ?
N3 C29 K1A 58.79(14) . . ?
C40 C29 K1A 109.07(16) . . ?
C33A C30 N3 115.8(11) . . ?
C32 C30 N3 107.8(5) . . ?
C33A C30 C31A 118.7(13) . . ?
N3 C30 C31A 113.1(6) . . ?
C32 C30 C33 112.6(7) . . ?
N3 C30 C33 114.4(5) . . ?
C32 C30 C31 111.9(6) . . ?
N3 C30 C31 104.7(3) . . ?
C33 C30 C31 105.2(5) . . ?
C33A C30 C32A 102.1(12) . . ?
N3 C30 C32A 106.8(8) . . ?
C31A C30 C32A 96.8(7) . . ?
C33A C30 K1A 106.0(10) . . ?
N3 C30 K1A 53.83(13) . . ?
C31A C30 K1A 76.0(5) . . ?
C32A C30 K1A 151.0(7) . . ?
C29 C40 N4 133.4(2) . . ?
C29 C40 C51 120.74(19) . . ?
N4 C40 C51 105.71(18) . . ?
C29 C40 Al 174.89(17) . . ?
N4 C40 Al 49.86(10) . . ?
C51 C40 Al 55.86(11) . . ?
N4 C41 C44 108.13(17) . . ?
N4 C41 C42 112.27(17) . . ?
C44 C41 C42 107.67(18) . . ?
N4 C41 C43 112.24(17) . . ?
C44 C41 C43 108.10(18) . . ?
C42 C41 C43 108.26(18) . . ?
C45 C42 C41 111.16(18) . . ?
C45 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C45 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108 . . ?
C47 C43 C41 110.92(18) . . ?
C47 C43 H43A 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C47 C43 H43B 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 108 . . ?
C41 C44 C49 111.19(18) . . ?
C41 C44 H44A 109.4 . . ?
C49 C44 H44A 109.4 . . ?
C41 C44 H44B 109.4 . . ?
C49 C44 H44B 109.4 . . ?
H44A C44 H44B 108 . . ?
C46 C45 C42 109.40(19) . . ?
C46 C45 C50 109.7(2) . . ?
C42 C45 C50 109.2(2) . . ?
C46 C45 H45 109.5 . . ?
C42 C45 H45 109.5 . . ?
C50 C45 H45 109.5 . . ?
C47 C46 C45 109.4(2) . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C46 C47 C48 109.6(2) . . ?
C46 C47 C43 109.40(19) . . ?
C48 C47 C43 109.15(19) . . ?
C46 C47 H47 109.5 . . ?
C48 C47 H47 109.5 . . ?
C43 C47 H47 109.5 . . ?
C49 C48 C47 109.69(19) . . ?
C49 C48 H48A 109.7 . . ?
C47 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C50 C49 C48 109.4(2) . . ?
C50 C49 C44 109.3(2) . . ?
C48 C49 C44 109.5(2) . . ?
C50 C49 H49 109.6 . . ?
C48 C49 H49 109.6 . . ?
C44 C49 H49 109.6 . . ?
C49 C50 C45 109.3(2) . . ?
C49 C50 H50A 109.8 . . ?
C45 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
C45 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
N5 C51 C40 117.7(2) . . ?
N5 C51 Al 155.26(19) . . ?
C40 C51 Al 86.79(13) . . ?
C57 C52 C53 121.4(3) . . ?
C57 C52 N5 118.0(3) . . ?
C53 C52 N5 119.8(3) . . ?
C57 C52 K1A 111.4(2) . . ?
C53 C52 K1A 95.94(19) . . ?
N5 C52 K1A 52.66(13) . . ?
C54 C53 C52 124.4(5) . . ?
C54 C53 C58 113.3(5) . . ?
C52 C53 C58 122.2(3) . . ?
C52 C53 C54A 102.3(7) . . ?
C58 C53 C54A 135.4(7) . . ?
C56A C57 C52 136.0(9) . . ?
C52 C57 C56 112.2(5) . . ?
C56A C57 C59 103.6(9) . . ?
C52 C57 C59 120.3(3) . . ?
C56 C57 C59 127.5(5) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 O2 C63 104.3(5) . . ?
C60 O2 K1 121.9(4) . . ?
C63 O2 K1 131.9(4) . . ?
C60 O2 K1A 137.4(3) . . ?
C63 O2 K1A 114.5(3) . . ?
C61 C60 O2 114.0(4) . . ?
C61 C60 K1 151.9(4) . . ?
O2 C60 K1 38.2(3) . . ?
C61 C60 H60A 108.8 . . ?
O2 C60 H60A 108.8 . . ?
K1 C60 H60A 84.5 . . ?
C61 C60 H60B 108.8 . . ?
O2 C60 H60B 108.8 . . ?
K1 C60 H60B 89.5 . . ?
H60A C60 H60B 107.7 . . ?
C60 C61 C62 103.0(5) . . ?
C60 C61 H61A 111.2 . . ?
C62 C61 H61A 111.2 . . ?
C60 C61 H61B 111.2 . . ?
C62 C61 H61B 111.2 . . ?
H61A C61 H61B 109.1 . . ?
C61 C62 C63 106.3(4) . . ?
C61 C62 H62A 110.5 . . ?
C63 C62 H62A 110.5 . . ?
C61 C62 H62B 110.5 . . ?
C63 C62 H62B 110.5 . . ?
H62A C62 H62B 108.7 . . ?
O2 C63 C62 105.1(4) . . ?
O2 C63 H63A 110.7 . . ?
C62 C63 H63A 110.7 . . ?
O2 C63 H63B 110.7 . . ?
C62 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
C34 C31 C30 108.6(4) . . ?
C34 C31 K1 160.1(4) . . ?
C30 C31 K1 89.3(3) . . ?
C34 C31 H31A 110 . . ?
C30 C31 H31A 110 . . ?
K1 C31 H31A 53.8 . . ?
C34 C31 H31B 110 . . ?
C30 C31 H31B 110 . . ?
K1 C31 H31B 70 . . ?
H31A C31 H31B 108.4 . . ?
C30 C32 C38 110.1(8) . . ?
C30 C32 H32A 109.6 . . ?
C38 C32 H32A 109.6 . . ?
C30 C32 H32B 109.6 . . ?
C38 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
C30 C33 C36 109.7(9) . . ?
C30 C33 H33A 109.7 . . ?
C36 C33 H33A 109.7 . . ?
C30 C33 H33B 109.7 . . ?
C36 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C39 C34 C31 108.3(6) . . ?
C39 C34 C35 109.0(6) . . ?
C31 C34 C35 109.8(5) . . ?
C39 C34 H34 109.9 . . ?
C31 C34 H34 109.9 . . ?
C35 C34 H34 109.9 . . ?
C34 C35 C36 108.9(8) . . ?
C34 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C37 C36 C35 119.7(12) . . ?
C37 C36 C33 111.1(14) . . ?
C35 C36 C33 100.2(11) . . ?
C37 C36 H36 108.4 . . ?
C35 C36 H36 108.4 . . ?
C33 C36 H36 108.4 . . ?
C36 C37 C38 106.3(11) . . ?
C36 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C39 C38 C32 107.9(7) . . ?
C39 C38 C37 111.1(7) . . ?
C32 C38 C37 107.4(9) . . ?
C39 C38 H38 110.1 . . ?
C32 C38 H38 110.1 . . ?
C37 C38 H38 110.1 . . ?
C34 C39 C38 111.5(6) . . ?
C34 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C34 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108 . . ?
C55 C54 C53 115.2(8) . . ?
C55 C54 H54 122.4 . . ?
C53 C54 H54 122.4 . . ?
C56 C55 C54 121.2(9) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 125.5(8) . . ?
C55 C56 H56 117.2 . . ?
C57 C56 H56 117.2 . . ?
C34A C31A C30 114.6(10) . . ?
C34A C31A K1A 144.3(8) . . ?
C30 C31A K1A 78.3(5) . . ?
C34A C31A H31C 108.6 . . ?
C30 C31A H31C 108.6 . . ?
K1A C31A H31C 37.9 . . ?
C34A C31A H31D 108.6 . . ?
C30 C31A H31D 108.6 . . ?
K1A C31A H31D 97 . . ?
H31C C31A H31D 107.6 . . ?
C38A C32A C30 113.0(13) . . ?
C38A C32A H32C 109 . . ?
C30 C32A H32C 109 . . ?
C38A C32A H32D 109 . . ?
C30 C32A H32D 109 . . ?
H32C C32A H32D 107.8 . . ?
C30 C33A C36A 112(2) . . ?
C30 C33A H33C 109.2 . . ?
C36A C33A H33C 109.2 . . ?
C30 C33A H33D 109.1 . . ?
C36A C33A H33D 109.1 . . ?
H33C C33A H33D 107.9 . . ?
C35A C34A C31A 112.6(11) . . ?
C35A C34A C39A 110.5(11) . . ?
C31A C34A C39A 107.6(11) . . ?
C35A C34A H34A 108.7 . . ?
C31A C34A H34A 108.7 . . ?
C39A C34A H34A 108.7 . . ?
C34A C35A C36A 109(2) . . ?
C34A C35A H35C 109.8 . . ?
C36A C35A H35C 109.8 . . ?
C34A C35A H35D 109.8 . . ?
C36A C35A H35D 109.8 . . ?
H35C C35A H35D 108.3 . . ?
C33A C36A C35A 126(3) . . ?
C33A C36A C37A 99(3) . . ?
C35A C36A C37A 89(3) . . ?
C33A C36A H36A 112.6 . . ?
C35A C36A H36A 112.6 . . ?
C37A C36A H36A 112.6 . . ?
C38A C37A C36A 121(3) . . ?
C38A C37A H37C 107.1 . . ?
C36A C37A H37C 107.1 . . ?
C38A C37A H37D 107.1 . . ?
C36A C37A H37D 107.1 . . ?
H37C C37A H37D 106.8 . . ?
C37A C38A C32A 109.4(19) . . ?
C37A C38A C39A 102.2(18) . . ?
C32A C38A C39A 108.9(13) . . ?
C37A C38A H38A 112 . . ?
C32A C38A H38A 112 . . ?
C39A C38A H38A 112 . . ?
C38A C39A C34A 107.7(10) . . ?
C38A C39A H39C 110.2 . . ?
C34A C39A H39C 110.2 . . ?
C38A C39A H39D 110.2 . . ?
C34A C39A H39D 110.2 . . ?
H39C C39A H39D 108.5 . . ?
C55A C54A C53 132.8(15) . . ?
C55A C54A H54A 113.6 . . ?
C53 C54A H54A 113.6 . . ?
C54A C55A C56A 119.7(19) . . ?
C54A C55A H55A 120.1 . . ?
C56A C55A H55A 120.1 . . ?
C57 C56A C55A 107.7(17) . . ?
C57 C56A H56A 126.2 . . ?
C55A C56A H56A 126.2 . . ?
O2 K1 O3 81.28(13) . . ?
O2 K1 N3 134.92(10) . . ?
O3 K1 N3 117.63(12) . . ?
O2 K1 N5 147.30(10) . . ?
O3 K1 N5 94.89(10) . . ?
N3 K1 N5 75.48(6) . . ?
O2 K1 C29 149.90(10) . . ?
O3 K1 C29 124.09(12) . . ?
N3 K1 C29 23.02(6) . . ?
N5 K1 C29 54.94(6) . . ?
O2 K1 C31 114.48(12) . . ?
O3 K1 C31 77.88(15) . . ?
N3 K1 C31 43.83(10) . . ?
N5 K1 C31 96.11(12) . . ?
C29 K1 C31 62.87(10) . . ?
O2 K1 C60 19.92(11) . . ?
O3 K1 C60 101.01(13) . . ?
N3 K1 C60 120.89(13) . . ?
N5 K1 C60 146.21(18) . . ?
C29 K1 C60 130.92(10) . . ?
C31 K1 C60 116.2(2) . . ?
C67 O3 C64 104.7(4) . . ?
C67 O3 K1 126.3(3) . . ?
C64 O3 K1 127.8(3) . . ?
O3 C64 C65 104.1(7) . . ?
O3 C64 H64A 110.9 . . ?
C65 C64 H64A 110.9 . . ?
O3 C64 H64B 110.9 . . ?
C65 C64 H64B 110.9 . . ?
H64A C64 H64B 109 . . ?
C64 C65 C66 101.3(6) . . ?
C64 C65 H65A 111.5 . . ?
C66 C65 H65A 111.5 . . ?
C64 C65 H65B 111.5 . . ?
C66 C65 H65B 111.5 . . ?
H65A C65 H65B 109.3 . . ?
C67 C66 C65 103.8(6) . . ?
C67 C66 H66A 111 . . ?
C65 C66 H66A 111 . . ?
C67 C66 H66B 111 . . ?
C65 C66 H66B 111 . . ?
H66A C66 H66B 109 . . ?
O3 C67 C66 106.5(5) . . ?
O3 C67 H67A 110.4 . . ?
C66 C67 H67A 110.4 . . ?
O3 C67 H67B 110.4 . . ?
C66 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
N5 K1A O3A 110.4(2) . . ?
N5 K1A N3 76.22(8) . . ?
O3A K1A N3 124.2(2) . . ?
N5 K1A O2 122.15(12) . . ?
O3A K1A O2 110.2(2) . . ?
N3 K1A O2 110.90(12) . . ?
N5 K1A C29 54.27(7) . . ?
O3A K1A C29 129.0(2) . . ?
N3 K1A C29 22.04(6) . . ?
O2 K1A C29 118.48(12) . . ?
N5 K1A C52 24.17(6) . . ?
O3A K1A C52 94.0(2) . . ?
N3 K1A C52 100.14(8) . . ?
O2 K1A C52 116.03(11) . . ?
C29 K1A C52 78.33(7) . . ?
N5 K1A C31A 114.3(2) . . ?
O3A K1A C31A 85.7(3) . . ?
N3 K1A C31A 46.4(2) . . ?
O2 K1A C31A 108.2(3) . . ?
C29 K1A C31A 66.2(2) . . ?
C52 K1A C31A 132.7(3) . . ?
N5 K1A C30 89.11(8) . . ?
O3A K1A C30 99.6(2) . . ?
N3 K1A C30 25.16(6) . . ?
O2 K1A C30 122.03(11) . . ?
C29 K1A C30 41.41(6) . . ?
C52 K1A C30 109.82(9) . . ?
C31A K1A C30 25.7(2) . . ?
C66A O3A C64A 106.1(11) . . ?
C66A O3A K1A 121.3(9) . . ?
C64A O3A K1A 130.1(8) . . ?
C65A C64A O3A 112.8(13) . . ?
C65A C64A H64C 109 . . ?
O3A C64A H64C 109 . . ?
C65A C64A H64D 109 . . ?
O3A C64A H64D 109 . . ?
H64C C64A H64D 107.8 . . ?
C64A C65A H65C 109.5 . . ?
C64A C65A H65D 109.5 . . ?
H65C C65A H65D 109.5 . . ?
C64A C65A H65E 109.5 . . ?
H65C C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
O3A C66A C67A 107.0(16) . . ?
O3A C66A H66C 110.3 . . ?
C67A C66A H66C 110.3 . . ?
O3A C66A H66D 110.3 . . ?
C67A C66A H66D 110.3 . . ?
H66C C66A H66D 108.6 . . ?
C66A C67A H67C 109.5 . . ?
C66A C67A H67D 109.5 . . ?
H67C C67A H67D 109.5 . . ?
C66A C67A H67E 109.5 . . ?
H67C C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-3-Et2O
_database_code_depnum_ccdc_archive 'CCDC 2247349'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;

_audit_creation_date             2021-07-30T14:37:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C54  H86  N4  O2  Al1  Si2  K1'
_chemical_formula_sum            'C54 H86 Al K N4 O2 Si2'
_chemical_formula_weight         945.52

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.07209(13)
_cell_length_b                   19.95370(13)
_cell_length_c                   24.45220(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10769.23(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    125(7)
_cell_measurement_reflns_used    70168
_cell_measurement_theta_min      4.569
_cell_measurement_theta_max      73.221
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.097
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 -3 4 0.0807
-11 7 5 0.1023
-7 -8 11 0.084
5 0 15 0.0425
-11 -6 -7 0.0606
11 8 -1 0.0722
-2 -10 9 0.0873
-11 -8 1 0.0723
7 -10 6 0.0887
12 -5 5 0.0836
-2 -12 5 0.1008
3 -13 -3 0.1063
-3 -11 -9 0.0878
11 0 -10 0.0582
1 -2 -16 0.057
9 4 -11 0.0645
-6 -4 -13 0.0476
-1 0 -16 0.0532
10 8 -5 0.0682
2 2 -15 0.0601
-11 -4 -9 0.047
-7 2 -14 0.054
-12 2 -8 0.0606
-3 10 -10 0.0988
6 11 -6 0.0893
-7 2 14 0.0823
1 8 12 0.0978
7 10 6 0.087


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.764
_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
;
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      125(7)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0119776
_diffrn_orient_matrix_ub_12      -0.0252827
_diffrn_orient_matrix_ub_13      -0.0585363
_diffrn_orient_matrix_ub_21      -0.0437167
_diffrn_orient_matrix_ub_22      0.0533795
_diffrn_orient_matrix_ub_23      -0.0226471
_diffrn_orient_matrix_ub_31      0.0530895
_diffrn_orient_matrix_ub_32      0.0497052
_diffrn_orient_matrix_ub_33      -0.0054665
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_number            137184
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.4904
_diffrn_reflns_theta_max         73.4606
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9853
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             10812
_reflns_number_gt                10149
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+3.9984P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10812
_refine_ls_number_parameters     591
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.095
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.045

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 0.12256(2) 0.60715(2) 0.23057(2) 0.02590(8) Uani 1 d . .
Si1 Si 0.36123(2) 0.53401(2) 0.32162(2) 0.01855(8) Uani 1 d . .
Si2 Si 0.34257(2) 0.58430(2) 0.43695(2) 0.01884(8) Uani 1 d . .
Al Al 0.23001(2) 0.55231(2) 0.36553(2) 0.01386(8) Uani 1 d . .
O1 O 0.38029(4) 0.56669(5) 0.38085(4) 0.02521(19) Uani 1 d . .
O2 O 0.06801(4) 0.64063(5) 0.13495(4) 0.0275(2) Uani 1 d . .
N1 N 0.28622(4) 0.55394(5) 0.30997(4) 0.01625(19) Uani 1 d . .
N2 N 0.27202(4) 0.54800(5) 0.43044(4) 0.01638(19) Uani 1 d . .
N3 N 0.06643(5) 0.66909(5) 0.31692(4) 0.0221(2) Uani 1 d . .
N4 N 0.15432(4) 0.52104(5) 0.35723(4) 0.0183(2) Uani 1 d . .
C1 C 0.26749(5) 0.57744(6) 0.25747(5) 0.0165(2) Uani 1 d . .
C2 C 0.26231(5) 0.64721(6) 0.24747(5) 0.0185(2) Uani 1 d . .
C3 C 0.24936(6) 0.66938(6) 0.19462(5) 0.0228(2) Uani 1 d . .
H3 H 0.2476 0.7162 0.1876 0.027 Uiso 1 calc . .
C4 C 0.23899(6) 0.62486(7) 0.15216(5) 0.0266(3) Uani 1 d . .
H4 H 0.2308 0.6409 0.1164 0.032 Uiso 1 calc . .
C5 C 0.24075(6) 0.55670(7) 0.16248(5) 0.0249(3) Uani 1 d . .
H5 H 0.2325 0.5262 0.1336 0.03 Uiso 1 calc . .
C6 C 0.25442(5) 0.53179(6) 0.21452(5) 0.0195(2) Uani 1 d . .
C7 C 0.27069(6) 0.69929(6) 0.29216(5) 0.0230(3) Uani 1 d . .
H7 H 0.2698 0.6753 0.328 0.028 Uiso 1 calc . .
C8 C 0.33152(7) 0.73476(8) 0.28776(8) 0.0410(4) Uani 1 d . .
H8C H 0.3356 0.7545 0.2513 0.062 Uiso 1 calc . .
H8B H 0.3642 0.7024 0.2938 0.062 Uiso 1 calc . .
H8A H 0.3339 0.7702 0.3154 0.062 Uiso 1 calc . .
C9 C 0.21912(7) 0.75074(7) 0.29256(6) 0.0332(3) Uani 1 d . .
H9C H 0.1802 0.7274 0.2953 0.05 Uiso 1 calc . .
H9B H 0.2202 0.7769 0.2587 0.05 Uiso 1 calc . .
H9A H 0.224 0.7808 0.324 0.05 Uiso 1 calc . .
C10 C 0.25787(6) 0.45628(6) 0.22257(5) 0.0233(3) Uani 1 d . .
H10 H 0.2628 0.4471 0.2625 0.028 Uiso 1 calc . .
C11 C 0.31352(7) 0.42815(7) 0.19268(6) 0.0297(3) Uani 1 d . .
H11C H 0.35 0.4517 0.2051 0.045 Uiso 1 calc . .
H11B H 0.3086 0.4345 0.1532 0.045 Uiso 1 calc . .
H11A H 0.3175 0.3802 0.2007 0.045 Uiso 1 calc . .
C12 C 0.20081(7) 0.42020(8) 0.20276(7) 0.0359(3) Uani 1 d . .
H12C H 0.1962 0.4269 0.1633 0.054 Uiso 1 calc . .
H12B H 0.1653 0.4384 0.2218 0.054 Uiso 1 calc . .
H12A H 0.2043 0.3722 0.2106 0.054 Uiso 1 calc . .
C13 C 0.41182(6) 0.56926(7) 0.26747(6) 0.0280(3) Uani 1 d . .
H13C H 0.4448 0.5376 0.26 0.042 Uiso 1 calc . .
H13B H 0.4289 0.6119 0.2801 0.042 Uiso 1 calc . .
H13A H 0.3884 0.5767 0.234 0.042 Uiso 1 calc . .
C14 C 0.37658(6) 0.44214(7) 0.32743(6) 0.0290(3) Uani 1 d . .
H14C H 0.3429 0.4204 0.3466 0.044 Uiso 1 calc . .
H14B H 0.4142 0.4351 0.3479 0.044 Uiso 1 calc . .
H14A H 0.3806 0.4228 0.2908 0.044 Uiso 1 calc . .
C15 C 0.34216(7) 0.67784(7) 0.44152(6) 0.0290(3) Uani 1 d . .
H15C H 0.3152 0.6962 0.4134 0.043 Uiso 1 calc . .
H15B H 0.3833 0.6949 0.4358 0.043 Uiso 1 calc . .
H15A H 0.3277 0.6915 0.4777 0.043 Uiso 1 calc . .
C16 C 0.38523(6) 0.55077(7) 0.49675(6) 0.0296(3) Uani 1 d . .
H16C H 0.4224 0.5769 0.5019 0.044 Uiso 1 calc . .
H16B H 0.3957 0.5037 0.4901 0.044 Uiso 1 calc . .
H16A H 0.36 0.554 0.5296 0.044 Uiso 1 calc . .
C17 C 0.23898(5) 0.51802(6) 0.47499(4) 0.0166(2) Uani 1 d . .
C18 C 0.19734(5) 0.55659(6) 0.50578(5) 0.0190(2) Uani 1 d . .
C19 C 0.15937(6) 0.52426(7) 0.54297(5) 0.0227(2) Uani 1 d . .
H19 H 0.1313 0.55 0.5636 0.027 Uiso 1 calc . .
C20 C 0.16151(6) 0.45545(7) 0.55056(5) 0.0242(3) Uani 1 d . .
H20 H 0.1337 0.434 0.5745 0.029 Uiso 1 calc . .
C21 C 0.20478(6) 0.41845(6) 0.52272(5) 0.0224(2) Uani 1 d . .
H21 H 0.2072 0.3715 0.5286 0.027 Uiso 1 calc . .
C22 C 0.24489(5) 0.44886(6) 0.48615(5) 0.0185(2) Uani 1 d . .
C23 C 0.19469(6) 0.63262(6) 0.50112(5) 0.0234(3) Uani 1 d . .
H23 H 0.2164 0.6458 0.4669 0.028 Uiso 1 calc . .
C24 C 0.22812(7) 0.66467(7) 0.54949(6) 0.0334(3) Uani 1 d . .
H24C H 0.2689 0.6455 0.5523 0.05 Uiso 1 calc . .
H24B H 0.2057 0.6558 0.5833 0.05 Uiso 1 calc . .
H24A H 0.2311 0.7132 0.5437 0.05 Uiso 1 calc . .
C25 C 0.12990(7) 0.65966(8) 0.49739(6) 0.0343(3) Uani 1 d . .
H25C H 0.1082 0.6494 0.5313 0.051 Uiso 1 calc . .
H25B H 0.1091 0.6386 0.4665 0.051 Uiso 1 calc . .
H25A H 0.131 0.7083 0.492 0.051 Uiso 1 calc . .
C26 C 0.29528(6) 0.40644(6) 0.46122(5) 0.0207(2) Uani 1 d . .
H26 H 0.3221 0.4369 0.4396 0.025 Uiso 1 calc . .
C27 C 0.33415(6) 0.37360(7) 0.50589(6) 0.0270(3) Uani 1 d . .
H27C H 0.3708 0.3546 0.4894 0.041 Uiso 1 calc . .
H27B H 0.3109 0.3379 0.5237 0.041 Uiso 1 calc . .
H27A H 0.3455 0.4074 0.5331 0.041 Uiso 1 calc . .
C28 C 0.27190(7) 0.35219(7) 0.42259(6) 0.0312(3) Uani 1 d . .
H28C H 0.2527 0.3732 0.3908 0.047 Uiso 1 calc . .
H28B H 0.2422 0.3243 0.4418 0.047 Uiso 1 calc . .
H28A H 0.3058 0.3242 0.4104 0.047 Uiso 1 calc . .
C29 C 0.10330(6) 0.63224(6) 0.34306(5) 0.0208(2) Uani 1 d . .
C30 C 0.02313(6) 0.71220(6) 0.34739(5) 0.0215(2) Uani 1 d . .
C31 C -0.02126(6) 0.74234(7) 0.30586(6) 0.0275(3) Uani 1 d . .
H31B H 0.0014 0.7686 0.2783 0.033 Uiso 1 calc . .
H31A H -0.043 0.7059 0.2867 0.033 Uiso 1 calc . .
C32 C -0.01288(6) 0.67192(7) 0.38995(6) 0.0279(3) Uani 1 d . .
H32B H 0.0153 0.6522 0.417 0.034 Uiso 1 calc . .
H32A H -0.0347 0.6348 0.3716 0.034 Uiso 1 calc . .
C33 C 0.05667(6) 0.76959(7) 0.37625(6) 0.0257(3) Uani 1 d . .
H33B H 0.0798 0.796 0.349 0.031 Uiso 1 calc . .
H33A H 0.0857 0.7509 0.4031 0.031 Uiso 1 calc . .
C34 C -0.06699(6) 0.78787(7) 0.33493(6) 0.0299(3) Uani 1 d . .
H34 H -0.0957 0.8071 0.3075 0.036 Uiso 1 calc . .
C35 C -0.10257(6) 0.74697(8) 0.37737(7) 0.0364(3) Uani 1 d . .
H35B H -0.1324 0.7761 0.396 0.044 Uiso 1 calc . .
H35A H -0.1249 0.7103 0.3589 0.044 Uiso 1 calc . .
C36 C -0.05862(7) 0.71767(7) 0.41932(7) 0.0343(3) Uani 1 d . .
H36 H -0.0817 0.691 0.447 0.041 Uiso 1 calc . .
C37 C -0.02412(8) 0.77434(8) 0.44807(6) 0.0364(3) Uani 1 d . .
H37B H -0.053 0.8037 0.4677 0.044 Uiso 1 calc . .
H37A H 0.0043 0.7552 0.4752 0.044 Uiso 1 calc . .
C38 C 0.01102(7) 0.81534(7) 0.40572(6) 0.0307(3) Uani 1 d . .
H38 H 0.0332 0.8525 0.4245 0.037 Uiso 1 calc . .
C39 C -0.03322(7) 0.84471(7) 0.36383(6) 0.0312(3) Uani 1 d . .
H39B H -0.0626 0.8744 0.3825 0.037 Uiso 1 calc . .
H39A H -0.0107 0.8717 0.3366 0.037 Uiso 1 calc . .
C40 C 0.14936(5) 0.59192(6) 0.35015(5) 0.0182(2) Uani 1 d . .
C41 C 0.10229(5) 0.47682(6) 0.36200(5) 0.0168(2) Uani 1 d . .
C42 C 0.06298(5) 0.49397(6) 0.41221(5) 0.0196(2) Uani 1 d . .
H42B H 0.0881 0.4919 0.4457 0.024 Uiso 1 calc . .
H42A H 0.0471 0.5401 0.4086 0.024 Uiso 1 calc . .
C43 C 0.12624(6) 0.40535(6) 0.36920(5) 0.0217(2) Uani 1 d . .
H43B H 0.1516 0.403 0.4025 0.026 Uiso 1 calc . .
H43A H 0.1519 0.3933 0.3375 0.026 Uiso 1 calc . .
C44 C 0.06183(5) 0.47999(6) 0.31052(5) 0.0199(2) Uani 1 d . .
H44B H 0.0453 0.5258 0.3063 0.024 Uiso 1 calc . .
H44A H 0.0864 0.4696 0.2777 0.024 Uiso 1 calc . .
C45 C 0.00991(6) 0.44441(6) 0.41714(5) 0.0223(2) Uani 1 d . .
H45 H -0.0153 0.4563 0.4497 0.027 Uiso 1 calc . .
C46 C -0.02913(6) 0.44762(7) 0.36533(5) 0.0232(3) Uani 1 d . .
H46B H -0.0459 0.4933 0.361 0.028 Uiso 1 calc . .
H46A H -0.0634 0.4159 0.3685 0.028 Uiso 1 calc . .
C47 C 0.00949(6) 0.42962(7) 0.31515(5) 0.0225(2) Uani 1 d . .
H47 H -0.016 0.4317 0.2814 0.027 Uiso 1 calc . .
C48 C 0.03531(6) 0.35886(7) 0.32182(6) 0.0261(3) Uani 1 d . .
H48B H 0.0606 0.3474 0.2897 0.031 Uiso 1 calc . .
H48A H 0.0018 0.326 0.324 0.031 Uiso 1 calc . .
C49 C 0.07369(6) 0.35526(6) 0.37400(6) 0.0248(3) Uani 1 d . .
H49 H 0.0902 0.3089 0.3784 0.03 Uiso 1 calc . .
C50 C 0.03495(6) 0.37324(7) 0.42393(6) 0.0261(3) Uani 1 d . .
H50B H 0.0011 0.341 0.4275 0.031 Uiso 1 calc . .
H50A H 0.0599 0.3706 0.4575 0.031 Uiso 1 calc . .
C51 C 0.03009(7) 0.59719(8) 0.10394(6) 0.0332(3) Uani 1 d . .
H51B H 0.0398 0.6012 0.0646 0.04 Uiso 1 calc . .
H51A H -0.0129 0.6097 0.1092 0.04 Uiso 1 calc . .
C52 C 0.04026(8) 0.52641(8) 0.12268(8) 0.0412(4) Uani 1 d . .
H52C H 0.0293 0.5225 0.1614 0.062 Uiso 1 calc . .
H52B H 0.083 0.5146 0.1179 0.062 Uiso 1 calc . .
H52A H 0.015 0.496 0.101 0.062 Uiso 1 calc . .
C53 C 0.06164(7) 0.70859(7) 0.11825(7) 0.0339(3) Uani 1 d . .
H53B H 0.0193 0.7235 0.1237 0.041 Uiso 1 calc . .
H53A H 0.0716 0.713 0.0789 0.041 Uiso 1 calc . .
C54 C 0.10378(7) 0.75127(8) 0.15176(9) 0.0425(4) Uani 1 d . .
H54C H 0.1455 0.7355 0.1469 0.064 Uiso 1 calc . .
H54B H 0.0926 0.7481 0.1905 0.064 Uiso 1 calc . .
H54A H 0.1008 0.798 0.1397 0.064 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 2.7134(10) . ?
K N3 2.7425(11) . ?
K C29 2.8281(13) . ?
K C40 2.9988(12) . ?
K C3 3.1854(13) . ?
K C2 3.2131(12) . ?
K C4 3.2256(14) . ?
K C5 3.2544(13) . ?
K C6 3.2993(12) . ?
K C1 3.3191(11) . ?
K C44 3.4724(12) . ?
Si1 O1 1.6433(10) . ?
Si1 N1 1.7263(10) . ?
Si1 C13 1.8695(13) . ?
Si1 C14 1.8695(14) . ?
Si2 O1 1.6426(10) . ?
Si2 N2 1.7247(10) . ?
Si2 C16 1.8635(14) . ?
Si2 C15 1.8699(14) . ?
Al N4 1.7948(10) . ?
Al N2 1.8403(10) . ?
Al N1 1.8400(10) . ?
Al C40 1.9837(13) . ?
O2 C53 1.4232(17) . ?
O2 C51 1.4237(17) . ?
N1 C1 1.4280(15) . ?
N2 C17 1.4410(14) . ?
N3 C29 1.2693(17) . ?
N3 C30 1.4860(16) . ?
N4 C40 1.4292(15) . ?
N4 C41 1.4530(15) . ?
C1 C2 1.4181(17) . ?
C1 C6 1.4198(17) . ?
C2 C3 1.3954(17) . ?
C2 C7 1.5193(16) . ?
C3 C4 1.3855(19) . ?
C3 H3 0.95 . ?
C4 C5 1.384(2) . ?
C4 H4 0.95 . ?
C5 C6 1.3990(18) . ?
C5 H5 0.95 . ?
C6 C10 1.5215(17) . ?
C7 C8 1.5216(19) . ?
C7 C9 1.5328(19) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C12 1.5296(19) . ?
C10 C11 1.5356(18) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 C22 1.4126(17) . ?
C17 C18 1.4156(16) . ?
C18 C19 1.3949(18) . ?
C18 C23 1.5225(17) . ?
C19 C20 1.3862(19) . ?
C19 H19 0.95 . ?
C20 C21 1.3860(19) . ?
C20 H20 0.95 . ?
C21 C22 1.3971(17) . ?
C21 H21 0.95 . ?
C22 C26 1.5248(16) . ?
C23 C25 1.5311(19) . ?
C23 C24 1.5338(19) . ?
C23 H23 1 . ?
C24 H24C 0.98 . ?
C24 H24B 0.98 . ?
C24 H24A 0.98 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 C28 1.5266(18) . ?
C26 C27 1.5357(17) . ?
C26 H26 1 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 C40 1.3081(18) . ?
C30 C31 1.5339(17) . ?
C30 C33 1.5353(17) . ?
C30 C32 1.5364(18) . ?
C31 C34 1.5328(18) . ?
C31 H31B 0.99 . ?
C31 H31A 0.99 . ?
C32 C36 1.5390(19) . ?
C32 H32B 0.99 . ?
C32 H32A 0.99 . ?
C33 C38 1.5388(18) . ?
C33 H33B 0.99 . ?
C33 H33A 0.99 . ?
C34 C39 1.530(2) . ?
C34 C35 1.536(2) . ?
C34 H34 1 . ?
C35 C36 1.528(2) . ?
C35 H35B 0.99 . ?
C35 H35A 0.99 . ?
C36 C37 1.534(2) . ?
C36 H36 1 . ?
C37 C38 1.531(2) . ?
C37 H37B 0.99 . ?
C37 H37A 0.99 . ?
C38 C39 1.532(2) . ?
C38 H38 1 . ?
C39 H39B 0.99 . ?
C39 H39A 0.99 . ?
C41 C43 1.5310(16) . ?
C41 C42 1.5419(16) . ?
C41 C44 1.5445(16) . ?
C42 C45 1.5378(16) . ?
C42 H42B 0.99 . ?
C42 H42A 0.99 . ?
C43 C49 1.5358(17) . ?
C43 H43B 0.99 . ?
C43 H43A 0.99 . ?
C44 C47 1.5354(16) . ?
C44 H44B 0.99 . ?
C44 H44A 0.99 . ?
C45 C50 1.5328(18) . ?
C45 C46 1.5334(18) . ?
C45 H45 1 . ?
C46 C47 1.5365(17) . ?
C46 H46B 0.99 . ?
C46 H46A 0.99 . ?
C47 C48 1.5313(18) . ?
C47 H47 1 . ?
C48 C49 1.5332(19) . ?
C48 H48B 0.99 . ?
C48 H48A 0.99 . ?
C49 C50 1.5330(18) . ?
C49 H49 1 . ?
C50 H50B 0.99 . ?
C50 H50A 0.99 . ?
C51 C52 1.502(2) . ?
C51 H51B 0.99 . ?
C51 H51A 0.99 . ?
C52 H52C 0.98 . ?
C52 H52B 0.98 . ?
C52 H52A 0.98 . ?
C53 C54 1.504(2) . ?
C53 H53B 0.99 . ?
C53 H53A 0.99 . ?
C54 H54C 0.98 . ?
C54 H54B 0.98 . ?
C54 H54A 0.98 . ?

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
O2 K N3 110.61(3) . . ?
O2 K C29 136.70(3) . . ?
N3 K C29 26.28(4) . . ?
O2 K C40 162.30(3) . . ?
N3 K C40 51.97(3) . . ?
C29 K C40 25.73(4) . . ?
O2 K C3 93.22(3) . . ?
N3 K C3 115.70(3) . . ?
C29 K C3 109.36(3) . . ?
C40 K C3 97.78(3) . . ?
O2 K C2 118.40(3) . . ?
N3 K C2 102.86(3) . . ?
C29 K C2 88.58(3) . . ?
C40 K C2 73.17(3) . . ?
C3 K C2 25.19(3) . . ?
O2 K C4 79.31(3) . . ?
N3 K C4 140.19(4) . . ?
C29 K C4 132.73(4) . . ?
C40 K C4 115.69(3) . . ?
C3 K C4 24.95(3) . . ?
C2 K C4 44.31(3) . . ?
O2 K C5 89.49(3) . . ?
N3 K C5 153.57(3) . . ?
C29 K C5 132.29(4) . . ?
C40 K C5 108.02(3) . . ?
C3 K C5 43.54(3) . . ?
C2 K C5 51.19(3) . . ?
C4 K C5 24.66(4) . . ?
O2 K C6 113.65(3) . . ?
N3 K C6 134.06(3) . . ?
C29 K C6 109.21(3) . . ?
C40 K C6 84.02(3) . . ?
C3 K C6 50.94(3) . . ?
C2 K C6 44.10(3) . . ?
C4 K C6 43.65(3) . . ?
C5 K C6 24.64(3) . . ?
O2 K C1 129.98(3) . . ?
N3 K C1 111.30(3) . . ?
C29 K C1 89.07(3) . . ?
C40 K C1 66.33(3) . . ?
C3 K C1 43.75(3) . . ?
C2 K C1 25.01(3) . . ?
C4 K C1 50.92(3) . . ?
C5 K C1 43.41(3) . . ?
C6 K C1 24.77(3) . . ?
O2 K C44 119.59(3) . . ?
N3 K C44 73.82(3) . . ?
C29 K C44 61.56(3) . . ?
C40 K C44 56.84(3) . . ?
C3 K C44 141.20(3) . . ?
C2 K C44 118.68(3) . . ?
C4 K C44 136.24(3) . . ?
C5 K C44 111.80(3) . . ?
C6 K C44 94.27(3) . . ?
C1 K C44 97.46(3) . . ?
O1 Si1 N1 107.43(5) . . ?
O1 Si1 C13 108.78(6) . . ?
N1 Si1 C13 111.67(6) . . ?
O1 Si1 C14 106.01(6) . . ?
N1 Si1 C14 114.35(6) . . ?
C13 Si1 C14 108.33(6) . . ?
O1 Si2 N2 106.91(5) . . ?
O1 Si2 C16 108.80(6) . . ?
N2 Si2 C16 112.21(6) . . ?
O1 Si2 C15 105.42(6) . . ?
N2 Si2 C15 114.85(6) . . ?
C16 Si2 C15 108.29(6) . . ?
N4 Al N2 123.38(5) . . ?
N4 Al N1 123.39(5) . . ?
N2 Al N1 107.33(5) . . ?
N4 Al C40 44.10(5) . . ?
N2 Al C40 129.36(5) . . ?
N1 Al C40 117.27(5) . . ?
Si2 O1 Si1 133.71(6) . . ?
C53 O2 C51 111.67(11) . . ?
C53 O2 K 121.72(8) . . ?
C51 O2 K 124.74(8) . . ?
C1 N1 Si1 120.11(8) . . ?
C1 N1 Al 118.31(7) . . ?
Si1 N1 Al 121.39(6) . . ?
C17 N2 Si2 124.16(8) . . ?
C17 N2 Al 114.62(7) . . ?
Si2 N2 Al 120.99(6) . . ?
C29 N3 C30 119.68(11) . . ?
C29 N3 K 80.62(8) . . ?
C30 N3 K 159.62(8) . . ?
C40 N4 C41 123.37(10) . . ?
C40 N4 Al 74.99(7) . . ?
C41 N4 Al 159.69(9) . . ?
C2 C1 C6 119.07(11) . . ?
C2 C1 N1 120.05(10) . . ?
C6 C1 N1 120.88(11) . . ?
C2 C1 K 73.31(6) . . ?
C6 C1 K 76.83(7) . . ?
N1 C1 K 121.06(7) . . ?
C3 C2 C1 119.17(11) . . ?
C3 C2 C7 118.31(11) . . ?
C1 C2 C7 122.52(11) . . ?
C3 C2 K 76.30(7) . . ?
C1 C2 K 81.68(7) . . ?
C7 C2 K 112.30(7) . . ?
C4 C3 C2 121.64(12) . . ?
C4 C3 K 79.15(8) . . ?
C2 C3 K 78.51(7) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
K C3 H3 113.4 . . ?
C5 C4 C3 119.26(12) . . ?
C5 C4 K 78.83(8) . . ?
C3 C4 K 75.90(8) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
K C4 H4 115.6 . . ?
C4 C5 C6 121.41(12) . . ?
C4 C5 K 76.51(8) . . ?
C6 C5 K 79.48(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
K C5 H5 115.1 . . ?
C5 C6 C1 119.26(11) . . ?
C5 C6 C10 118.71(11) . . ?
C1 C6 C10 121.96(11) . . ?
C5 C6 K 75.88(7) . . ?
C1 C6 K 78.39(7) . . ?
C10 C6 K 118.70(8) . . ?
C2 C7 C8 112.01(11) . . ?
C2 C7 C9 111.85(11) . . ?
C8 C7 C9 110.12(11) . . ?
C2 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C6 C10 C12 112.57(12) . . ?
C6 C10 C11 109.90(11) . . ?
C12 C10 C11 109.63(11) . . ?
C6 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C22 C17 C18 119.23(11) . . ?
C22 C17 N2 120.32(10) . . ?
C18 C17 N2 120.32(10) . . ?
C19 C18 C17 119.04(11) . . ?
C19 C18 C23 119.11(11) . . ?
C17 C18 C23 121.80(11) . . ?
C20 C19 C18 121.66(12) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C19 119.03(12) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.31(12) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 119.30(11) . . ?
C21 C22 C26 118.49(11) . . ?
C17 C22 C26 122.17(11) . . ?
C18 C23 C25 113.05(11) . . ?
C18 C23 C24 109.83(11) . . ?
C25 C23 C24 110.38(11) . . ?
C18 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C22 C26 C28 113.23(11) . . ?
C22 C26 C27 111.10(10) . . ?
C28 C26 C27 109.05(11) . . ?
C22 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
N3 C29 C40 157.12(13) . . ?
N3 C29 K 73.09(7) . . ?
C40 C29 K 84.45(8) . . ?
N3 C30 C31 107.81(10) . . ?
N3 C30 C33 110.61(10) . . ?
C31 C30 C33 108.66(10) . . ?
N3 C30 C32 111.68(10) . . ?
C31 C30 C32 108.84(11) . . ?
C33 C30 C32 109.17(11) . . ?
C34 C31 C30 110.24(11) . . ?
C34 C31 H31B 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C34 C31 H31A 109.6 . . ?
C30 C31 H31A 109.6 . . ?
H31B C31 H31A 108.1 . . ?
C30 C32 C36 110.20(11) . . ?
C30 C32 H32B 109.6 . . ?
C36 C32 H32B 109.6 . . ?
C30 C32 H32A 109.6 . . ?
C36 C32 H32A 109.6 . . ?
H32B C32 H32A 108.1 . . ?
C30 C33 C38 109.99(11) . . ?
C30 C33 H33B 109.7 . . ?
C38 C33 H33B 109.7 . . ?
C30 C33 H33A 109.7 . . ?
C38 C33 H33A 109.7 . . ?
H33B C33 H33A 108.2 . . ?
C39 C34 C31 109.43(12) . . ?
C39 C34 C35 109.32(13) . . ?
C31 C34 C35 109.57(12) . . ?
C39 C34 H34 109.5 . . ?
C31 C34 H34 109.5 . . ?
C35 C34 H34 109.5 . . ?
C36 C35 C34 109.41(12) . . ?
C36 C35 H35B 109.8 . . ?
C34 C35 H35B 109.8 . . ?
C36 C35 H35A 109.8 . . ?
C34 C35 H35A 109.8 . . ?
H35B C35 H35A 108.2 . . ?
C35 C36 C37 109.93(12) . . ?
C35 C36 C32 109.27(13) . . ?
C37 C36 C32 109.00(12) . . ?
C35 C36 H36 109.5 . . ?
C37 C36 H36 109.5 . . ?
C32 C36 H36 109.5 . . ?
C38 C37 C36 109.60(12) . . ?
C38 C37 H37B 109.8 . . ?
C36 C37 H37B 109.8 . . ?
C38 C37 H37A 109.8 . . ?
C36 C37 H37A 109.8 . . ?
H37B C37 H37A 108.2 . . ?
C37 C38 C39 109.51(12) . . ?
C37 C38 C33 109.36(12) . . ?
C39 C38 C33 109.35(12) . . ?
C37 C38 H38 109.5 . . ?
C39 C38 H38 109.5 . . ?
C33 C38 H38 109.5 . . ?
C34 C39 C38 109.62(11) . . ?
C34 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
C34 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
H39B C39 H39A 108.2 . . ?
C29 C40 N4 133.19(11) . . ?
C29 C40 Al 165.40(10) . . ?
N4 C40 Al 60.92(6) . . ?
C29 C40 K 69.82(7) . . ?
N4 C40 K 103.50(7) . . ?
Al C40 K 113.71(5) . . ?
N4 C41 C43 107.57(9) . . ?
N4 C41 C42 111.95(9) . . ?
C43 C41 C42 108.03(10) . . ?
N4 C41 C44 111.51(10) . . ?
C43 C41 C44 109.36(10) . . ?
C42 C41 C44 108.34(9) . . ?
C45 C42 C41 110.38(9) . . ?
C45 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C45 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
H42B C42 H42A 108.1 . . ?
C41 C43 C49 110.74(10) . . ?
C41 C43 H43B 109.5 . . ?
C49 C43 H43B 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C49 C43 H43A 109.5 . . ?
H43B C43 H43A 108.1 . . ?
C47 C44 C41 110.37(10) . . ?
C47 C44 K 144.12(8) . . ?
C41 C44 K 105.40(7) . . ?
C47 C44 H44B 109.6 . . ?
C41 C44 H44B 109.6 . . ?
K C44 H44B 53.8 . . ?
C47 C44 H44A 109.6 . . ?
C41 C44 H44A 109.6 . . ?
K C44 H44A 59 . . ?
H44B C44 H44A 108.1 . . ?
C50 C45 C46 109.32(10) . . ?
C50 C45 C42 109.25(10) . . ?
C46 C45 C42 109.66(10) . . ?
C50 C45 H45 109.5 . . ?
C46 C45 H45 109.5 . . ?
C42 C45 H45 109.5 . . ?
C45 C46 C47 109.77(10) . . ?
C45 C46 H46B 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C45 C46 H46A 109.7 . . ?
C47 C46 H46A 109.7 . . ?
H46B C46 H46A 108.2 . . ?
C48 C47 C44 109.36(10) . . ?
C48 C47 C46 109.69(11) . . ?
C44 C47 C46 108.87(10) . . ?
C48 C47 H47 109.6 . . ?
C44 C47 H47 109.6 . . ?
C46 C47 H47 109.6 . . ?
C47 C48 C49 109.71(10) . . ?
C47 C48 H48B 109.7 . . ?
C49 C48 H48B 109.7 . . ?
C47 C48 H48A 109.7 . . ?
C49 C48 H48A 109.7 . . ?
H48B C48 H48A 108.2 . . ?
C50 C49 C48 110.09(11) . . ?
C50 C49 C43 109.26(11) . . ?
C48 C49 C43 108.85(11) . . ?
C50 C49 H49 109.5 . . ?
C48 C49 H49 109.5 . . ?
C43 C49 H49 109.5 . . ?
C45 C50 C49 109.37(10) . . ?
C45 C50 H50B 109.8 . . ?
C49 C50 H50B 109.8 . . ?
C45 C50 H50A 109.8 . . ?
C49 C50 H50A 109.8 . . ?
H50B C50 H50A 108.2 . . ?
O2 C51 C52 108.80(13) . . ?
O2 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
O2 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
H51B C51 H51A 108.3 . . ?
C51 C52 H52C 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
H52C C52 H52A 109.5 . . ?
H52B C52 H52A 109.5 . . ?
O2 C53 C54 108.78(12) . . ?
O2 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
O2 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
H53B C53 H53A 108.3 . . ?
C53 C54 H54C 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54C C54 H54B 109.5 . . ?
C53 C54 H54A 109.5 . . ?
H54C C54 H54A 109.5 . . ?
H54B C54 H54A 109.5 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-2-Et2O
_database_code_depnum_ccdc_archive 'CCDC 2247347'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;

_audit_creation_date             2021-08-09T11:32:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C63 H93 Al K N5 O3 Si2'
_chemical_formula_sum            'C63 H93 Al K N5 O3 Si2'
_chemical_formula_weight         1090.68

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.59172(14)
_cell_length_b                   22.52352(17)
_cell_length_c                   24.5925(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.0048(9)
_cell_angle_gamma                90
_cell_volume                     6385.53(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    19976
_cell_measurement_theta_min      4.056
_cell_measurement_theta_max      73.188
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'intense red'
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.093
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 15 0 0.1157
-3 -4 15 0.0691
-3 2 15 0.0728
6 -8 0 0.0467
7 -1 -2 0.0513
7 6 -4 0.0825
0 14 -4 0.116
5 -7 -11 0.0627
5 -1 -12 0.0613
4 7 -11 0.0888
-2 -13 6 0.1152
2 -14 -2 0.0986
2 -1 15 0.088
2 10 10 0.1328
1 -7 14 0.0677
-2 1 -15 0.0475
0 11 -10 0.1003
-2 -13 -6 0.1182
6 -5 7 0.0589
-6 6 -7 0.0417
-7 -2 -5 0.0766
5 10 2 0.1089
7 0 6 0.076
-7 2 4 0.038
-7 6 3 0.0415
-4 12 -1 0.0796


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.57
_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_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0869901
_diffrn_orient_matrix_ub_12      -0.0091545
_diffrn_orient_matrix_ub_13      -0.051123
_diffrn_orient_matrix_ub_21      -0.1009407
_diffrn_orient_matrix_ub_22      0.0143377
_diffrn_orient_matrix_ub_23      0.033903
_diffrn_orient_matrix_ub_31      0.0098813
_diffrn_orient_matrix_ub_32      0.0662357
_diffrn_orient_matrix_ub_33      -0.0143986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_number            45551
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.6144
_diffrn_reflns_theta_max         73.3133
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9772
_diffrn_measured_fraction_theta_max 0.9913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_number_total             12745
_reflns_number_gt                11417
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+2.2715P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12745
_refine_ls_number_parameters     698
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.041

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 1.00327(3) 0.29101(2) 0.41045(2) 0.02626(7) Uani 1 d . .
Si1 Si 0.78853(3) 0.45115(2) 0.11570(2) 0.01773(8) Uani 1 d . .
Si2 Si 0.97950(3) 0.54138(2) 0.14363(2) 0.01700(8) Uani 1 d . .
Al Al 0.94421(3) 0.44137(2) 0.22165(2) 0.01444(8) Uani 1 d . .
O1 O 0.84516(8) 0.51705(4) 0.13062(4) 0.01893(18) Uani 1 d . .
O2 O 1.23040(10) 0.29534(5) 0.45325(5) 0.0340(2) Uani 1 d . .
O3 O 0.91384(11) 0.20935(5) 0.47541(4) 0.0329(2) Uani 1 d . .
N1 N 0.86908(10) 0.40495(4) 0.16047(4) 0.0168(2) Uani 1 d . .
N2 N 1.03345(9) 0.50547(4) 0.20320(4) 0.0160(2) Uani 1 d . .
N3 N 0.82389(9) 0.46097(4) 0.27380(4) 0.0154(2) Uani 1 d . .
N4 N 0.81916(10) 0.36920(5) 0.39256(4) 0.0181(2) Uani 1 d . .
N5 N 1.02018(10) 0.34304(5) 0.31293(4) 0.0182(2) Uani 1 d . .
C1 C 0.86823(12) 0.34243(5) 0.14834(5) 0.0195(3) Uani 1 d . .
C2 C 0.77822(13) 0.30495(6) 0.16298(5) 0.0221(3) Uani 1 d . .
C3 C 0.77264(15) 0.24627(6) 0.14424(6) 0.0300(3) Uani 1 d . .
H3 H 0.7103 0.2217 0.1527 0.036 Uiso 1 calc . .
C4 C 0.85517(17) 0.22310(6) 0.11378(6) 0.0347(4) Uani 1 d . .
H4 H 0.8487 0.1835 0.1006 0.042 Uiso 1 calc . .
C5 C 0.94753(16) 0.25834(6) 0.10270(6) 0.0327(3) Uani 1 d . .
H5 H 1.0066 0.2419 0.0833 0.039 Uiso 1 calc . .
C6 C 0.95597(14) 0.31756(6) 0.11938(6) 0.0253(3) Uani 1 d . .
C7 C 0.68938(12) 0.32381(6) 0.20071(6) 0.0225(3) Uani 1 d . .
H7 H 0.7002 0.3671 0.2088 0.027 Uiso 1 calc . .
C8 C 0.56417(14) 0.31396(7) 0.17585(7) 0.0317(3) Uani 1 d . .
H8A H 0.5528 0.3324 0.1396 0.048 Uiso 1 calc . .
H8B H 0.5109 0.3319 0.1996 0.048 Uiso 1 calc . .
H8C H 0.5487 0.2713 0.1725 0.048 Uiso 1 calc . .
C9 C 0.70974(13) 0.28937(6) 0.25493(6) 0.0251(3) Uani 1 d . .
H9A H 0.7065 0.2466 0.2475 0.038 Uiso 1 calc . .
H9B H 0.6495 0.2999 0.2784 0.038 Uiso 1 calc . .
H9C H 0.7861 0.2996 0.2735 0.038 Uiso 1 calc . .
C10 C 1.06244(15) 0.35194(6) 0.10680(7) 0.0317(3) Uani 1 d . .
H10 H 1.0534 0.394 0.1188 0.038 Uiso 1 calc . .
C11 C 1.07794(17) 0.35236(8) 0.04567(7) 0.0394(4) Uani 1 d . .
H11A H 1.0995 0.3125 0.0343 0.059 Uiso 1 calc . .
H11B H 1.1392 0.3806 0.0388 0.059 Uiso 1 calc . .
H11C H 1.005 0.3643 0.0248 0.059 Uiso 1 calc . .
C12 C 1.17114(17) 0.32635(9) 0.13907(8) 0.0451(4) Uani 1 d . .
H12A H 1.1648 0.3304 0.1783 0.068 Uiso 1 calc . .
H12B H 1.2396 0.348 0.1297 0.068 Uiso 1 calc . .
H12C H 1.1787 0.2843 0.1299 0.068 Uiso 1 calc . .
C13 C 0.79532(15) 0.43149(7) 0.04249(6) 0.0313(3) Uani 1 d . .
H13A H 0.7425 0.4572 0.0194 0.047 Uiso 1 calc . .
H13B H 0.7723 0.3899 0.0365 0.047 Uiso 1 calc . .
H13C H 0.8747 0.437 0.0331 0.047 Uiso 1 calc . .
C14 C 0.63184(13) 0.45757(7) 0.12483(7) 0.0297(3) Uani 1 d . .
H14A H 0.6225 0.4606 0.1639 0.045 Uiso 1 calc . .
H14B H 0.5907 0.4224 0.1095 0.045 Uiso 1 calc . .
H14C H 0.5998 0.4931 0.1059 0.045 Uiso 1 calc . .
C15 C 1.05009(13) 0.52683(6) 0.08004(5) 0.0255(3) Uani 1 d . .
H15A H 1.0643 0.4842 0.0767 0.038 Uiso 1 calc . .
H15B H 1.124 0.5483 0.0818 0.038 Uiso 1 calc . .
H15C H 0.999 0.5404 0.0482 0.038 Uiso 1 calc . .
C16 C 0.97559(14) 0.62360(6) 0.15156(6) 0.0279(3) Uani 1 d . .
H16A H 0.9554 0.642 0.1157 0.042 Uiso 1 calc . .
H16B H 1.052 0.6378 0.1671 0.042 Uiso 1 calc . .
H16C H 0.9173 0.6342 0.176 0.042 Uiso 1 calc . .
C17 C 1.12962(11) 0.53175(5) 0.23712(5) 0.0171(2) Uani 1 d . .
C18 C 1.24500(12) 0.52582(6) 0.22399(5) 0.0212(3) Uani 1 d . .
C19 C 1.33601(13) 0.55116(7) 0.25790(6) 0.0269(3) Uani 1 d . .
H19 H 1.4131 0.5467 0.2487 0.032 Uiso 1 calc . .
C20 C 1.31710(13) 0.58246(7) 0.30439(6) 0.0285(3) Uani 1 d . .
H20 H 1.3802 0.599 0.3272 0.034 Uiso 1 calc . .
C21 C 1.20449(13) 0.58916(6) 0.31710(6) 0.0246(3) Uani 1 d . .
H21 H 1.1907 0.611 0.3488 0.03 Uiso 1 calc . .
C22 C 1.11067(12) 0.56473(5) 0.28463(5) 0.0190(2) Uani 1 d . .
C23 C 1.27797(12) 0.49180(6) 0.17451(6) 0.0236(3) Uani 1 d . .
H23 H 1.2055 0.4759 0.1539 0.028 Uiso 1 calc . .
C24 C 1.33836(14) 0.53293(8) 0.13616(6) 0.0325(3) Uani 1 d . .
H24A H 1.2916 0.5688 0.1287 0.049 Uiso 1 calc . .
H24B H 1.3466 0.5122 0.1018 0.049 Uiso 1 calc . .
H24C H 1.4152 0.5439 0.1537 0.049 Uiso 1 calc . .
C25 C 1.35776(14) 0.43953(7) 0.19186(6) 0.0312(3) Uani 1 d . .
H25A H 1.4284 0.4543 0.2129 0.047 Uiso 1 calc . .
H25B H 1.3784 0.4186 0.1593 0.047 Uiso 1 calc . .
H25C H 1.3176 0.4122 0.2145 0.047 Uiso 1 calc . .
C26 C 0.99115(12) 0.57551(6) 0.30228(5) 0.0207(3) Uani 1 d . .
H26 H 0.9333 0.5554 0.2753 0.025 Uiso 1 calc . .
C27 C 0.96164(14) 0.64178(6) 0.30232(7) 0.0307(3) Uani 1 d . .
H27A H 1.0147 0.6622 0.3298 0.046 Uiso 1 calc . .
H27B H 0.8817 0.647 0.311 0.046 Uiso 1 calc . .
H27C H 0.9696 0.6586 0.2661 0.046 Uiso 1 calc . .
C28 C 0.97921(13) 0.54903(7) 0.35891(6) 0.0270(3) Uani 1 d . .
H28A H 0.9987 0.5067 0.3588 0.04 Uiso 1 calc . .
H28B H 0.8992 0.5539 0.3677 0.04 Uiso 1 calc . .
H28C H 1.0321 0.5696 0.3864 0.04 Uiso 1 calc . .
C29 C 0.86451(11) 0.41307(5) 0.30711(5) 0.0155(2) Uani 1 d . .
C30 C 0.73941(11) 0.48924(5) 0.29499(5) 0.0160(2) Uani 1 d . .
C31 C 0.70347(11) 0.45551(5) 0.34389(5) 0.0165(2) Uani 1 d . .
C32 C 0.66854(11) 0.49615(6) 0.38790(5) 0.0194(2) Uani 1 d . .
H32 H 0.6717 0.4829 0.4247 0.023 Uiso 1 calc . .
C33 C 0.63285(12) 0.55140(6) 0.37443(5) 0.0221(3) Uani 1 d . .
H33 H 0.6031 0.5755 0.4014 0.027 Uiso 1 calc . .
C34 C 0.63804(12) 0.57558(6) 0.32027(6) 0.0215(3) Uani 1 d . .
H34 H 0.6042 0.6133 0.3119 0.026 Uiso 1 calc . .
C35 C 0.68962(11) 0.54628(5) 0.28068(5) 0.0180(2) Uani 1 d . .
C36 C 0.59082(12) 0.42034(6) 0.32311(5) 0.0215(3) Uani 1 d . .
H36A H 0.5676 0.3953 0.3527 0.032 Uiso 1 calc . .
H36B H 0.606 0.3953 0.292 0.032 Uiso 1 calc . .
H36C H 0.5284 0.4484 0.3116 0.032 Uiso 1 calc . .
C37 C 0.69970(13) 0.57474(6) 0.22618(6) 0.0242(3) Uani 1 d . .
H37A H 0.6365 0.5607 0.1997 0.036 Uiso 1 calc . .
H37B H 0.7744 0.5641 0.2135 0.036 Uiso 1 calc . .
H37C H 0.6947 0.618 0.2298 0.036 Uiso 1 calc . .
C38 C 0.80092(11) 0.40863(5) 0.35397(5) 0.0155(2) Uani 1 d . .
C39 C 0.75797(11) 0.37020(6) 0.43963(5) 0.0178(2) Uani 1 d . .
C40 C 0.79120(12) 0.40970(6) 0.48284(5) 0.0206(3) Uani 1 d . .
C41 C 0.73377(13) 0.40788(6) 0.52985(6) 0.0256(3) Uani 1 d . .
H41 H 0.7541 0.4354 0.5585 0.031 Uiso 1 calc . .
C42 C 0.64710(14) 0.36624(7) 0.53530(6) 0.0292(3) Uani 1 d . .
H42 H 0.6074 0.3657 0.5672 0.035 Uiso 1 calc . .
C43 C 0.61911(13) 0.32550(6) 0.49378(6) 0.0254(3) Uani 1 d . .
H43 H 0.5614 0.2964 0.498 0.03 Uiso 1 calc . .
C44 C 0.67401(12) 0.32643(6) 0.44594(5) 0.0203(3) Uani 1 d . .
C45 C 0.88910(13) 0.45288(6) 0.47889(6) 0.0262(3) Uani 1 d . .
H45A H 0.8646 0.4837 0.452 0.039 Uiso 1 calc . .
H45B H 0.9564 0.4318 0.4674 0.039 Uiso 1 calc . .
H45C H 0.9101 0.4713 0.5147 0.039 Uiso 1 calc . .
C46 C 0.64285(14) 0.28046(6) 0.40235(6) 0.0268(3) Uani 1 d . .
H46A H 0.6169 0.2441 0.4193 0.04 Uiso 1 calc . .
H46B H 0.711 0.2717 0.3833 0.04 Uiso 1 calc . .
H46C H 0.5803 0.2957 0.3761 0.04 Uiso 1 calc . .
C47 C 0.96635(11) 0.38744(5) 0.28768(5) 0.0153(2) Uani 1 d . .
C48 C 1.12496(11) 0.31979(6) 0.29697(5) 0.0183(2) Uani 1 d . .
C49 C 1.12544(13) 0.26087(6) 0.27710(6) 0.0235(3) Uani 1 d . .
C50 C 1.23074(14) 0.23467(6) 0.26794(7) 0.0298(3) Uani 1 d . .
H50 H 1.2315 0.1952 0.2544 0.036 Uiso 1 calc . .
C51 C 1.33409(14) 0.26530(7) 0.27835(7) 0.0321(3) Uani 1 d . .
H51 H 1.4053 0.2471 0.2718 0.038 Uiso 1 calc . .
C52 C 1.33304(13) 0.32267(7) 0.29837(6) 0.0281(3) Uani 1 d . .
H52 H 1.4043 0.3435 0.3056 0.034 Uiso 1 calc . .
C53 C 1.22998(12) 0.35069(6) 0.30820(5) 0.0215(3) Uani 1 d . .
C54 C 1.01400(14) 0.22706(6) 0.26488(7) 0.0315(3) Uani 1 d . .
H54A H 0.9692 0.2442 0.2327 0.047 Uiso 1 calc . .
H54B H 0.9687 0.2295 0.2963 0.047 Uiso 1 calc . .
H54C H 1.0313 0.1854 0.2577 0.047 Uiso 1 calc . .
C55 C 1.23286(13) 0.41248(6) 0.33188(6) 0.0265(3) Uani 1 d . .
H55A H 1.2078 0.4411 0.303 0.04 Uiso 1 calc . .
H55B H 1.312 0.4219 0.3474 0.04 Uiso 1 calc . .
H55C H 1.1805 0.4146 0.3607 0.04 Uiso 1 calc . .
C56 C 1.30441(16) 0.24648(8) 0.44362(8) 0.0424(4) Uani 1 d . .
H56A H 1.3525 0.2358 0.4779 0.051 Uiso 1 calc . .
H56B H 1.3568 0.2577 0.416 0.051 Uiso 1 calc . .
C57 C 1.23137(19) 0.19446(9) 0.42358(9) 0.0506(5) Uani 1 d . .
H57A H 1.1739 0.1863 0.4492 0.076 Uiso 1 calc . .
H57B H 1.281 0.1595 0.4211 0.076 Uiso 1 calc . .
H57C H 1.1915 0.2035 0.3874 0.076 Uiso 1 calc . .
C58 C 1.29664(16) 0.34659(8) 0.47009(7) 0.0380(4) Uani 1 d . .
H58A H 1.3403 0.3604 0.44 0.046 Uiso 1 calc . .
H58B H 1.353 0.3368 0.5019 0.046 Uiso 1 calc . .
C59 C 1.21593(19) 0.39479(9) 0.48540(9) 0.0491(5) Uani 1 d . .
H59A H 1.1592 0.4036 0.4541 0.074 Uiso 1 calc . .
H59B H 1.2608 0.4306 0.4959 0.074 Uiso 1 calc . .
H59C H 1.1753 0.3815 0.5162 0.074 Uiso 1 calc . .
C60 C 0.9012(2) 0.22516(10) 0.53053(7) 0.0559(6) Uani 1 d . .
H60A H 0.9285 0.1922 0.5553 0.067 Uiso 1 calc . .
H60B H 0.8184 0.2326 0.5347 0.067 Uiso 1 calc . .
C61 C 0.9708(2) 0.27980(9) 0.54515(7) 0.0555(6) Uani 1 d . .
H61A H 1.0522 0.2726 0.5397 0.083 Uiso 1 calc . .
H61B H 0.9651 0.2899 0.5835 0.083 Uiso 1 calc . .
H61C H 0.9408 0.3128 0.5218 0.083 Uiso 1 calc . .
C62 C 0.8525(2) 0.15638(9) 0.45941(8) 0.0472(5) Uani 1 d . .
H62A H 0.7691 0.1616 0.4635 0.057 Uiso 1 calc . .
H62B H 0.8823 0.1231 0.4832 0.057 Uiso 1 calc . .
C63 C 0.86784(19) 0.14246(9) 0.40111(8) 0.0472(4) Uani 1 d . .
H63A H 0.8367 0.1751 0.3777 0.071 Uiso 1 calc . .
H63B H 0.8263 0.1057 0.3903 0.071 Uiso 1 calc . .
H63C H 0.9505 0.1374 0.3972 0.071 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N5 2.6948(11) . ?
K O3 2.7123(11) . ?
K O2 2.7330(12) . ?
K N4 2.7665(11) . ?
K C48 3.3199(12) . ?
K C39 3.4939(13) . ?
Si1 O1 1.6488(9) . ?
Si1 N1 1.7182(11) . ?
Si1 C14 1.8589(15) . ?
Si1 C13 1.8637(15) . ?
Si2 O1 1.6503(10) . ?
Si2 N2 1.7320(11) . ?
Si2 C16 1.8632(14) . ?
Si2 C15 1.8681(14) . ?
Al N1 1.8497(11) . ?
Al N2 1.8597(11) . ?
Al C47 2.0226(12) . ?
Al N3 2.0394(11) . ?
Al C29 2.4663(12) . ?
O2 C58 1.424(2) . ?
O2 C56 1.430(2) . ?
O3 C62 1.423(2) . ?
O3 C60 1.424(2) . ?
N1 C1 1.4391(15) . ?
N2 C17 1.4473(16) . ?
N3 C30 1.3200(16) . ?
N3 C29 1.4058(15) . ?
N4 C38 1.3009(17) . ?
N4 C39 1.4195(16) . ?
N5 C47 1.3015(17) . ?
N5 C48 1.4153(16) . ?
C1 C6 1.4168(19) . ?
C1 C2 1.4176(19) . ?
C2 C3 1.3990(19) . ?
C2 C7 1.5173(19) . ?
C3 C4 1.378(2) . ?
C3 H3 0.95 . ?
C4 C5 1.383(2) . ?
C4 H4 0.95 . ?
C5 C6 1.3958(19) . ?
C5 H5 0.95 . ?
C6 C10 1.516(2) . ?
C7 C8 1.531(2) . ?
C7 C9 1.5393(19) . ?
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 C12 1.530(3) . ?
C10 C11 1.533(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 C18 1.4146(18) . ?
C17 C22 1.4209(18) . ?
C18 C19 1.397(2) . ?
C18 C23 1.5204(18) . ?
C19 C20 1.380(2) . ?
C19 H19 0.95 . ?
C20 C21 1.382(2) . ?
C20 H20 0.95 . ?
C21 C22 1.3932(19) . ?
C21 H21 0.95 . ?
C22 C26 1.5142(18) . ?
C23 C25 1.5300(19) . ?
C23 C24 1.5412(19) . ?
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 1.5312(18) . ?
C26 C28 1.5346(18) . ?
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 C38 1.4350(16) . ?
C29 C47 1.4399(17) . ?
C30 C35 1.4371(17) . ?
C30 C31 1.5172(16) . ?
C31 C32 1.5049(16) . ?
C31 C38 1.5470(17) . ?
C31 C36 1.5665(17) . ?
C32 C33 1.3419(19) . ?
C32 H32 0.95 . ?
C33 C34 1.4461(19) . ?
C33 H33 0.95 . ?
C34 C35 1.3648(18) . ?
C34 H34 0.95 . ?
C35 C37 1.5011(17) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C39 C44 1.4053(18) . ?
C39 C40 1.4084(19) . ?
C40 C41 1.3938(19) . ?
C40 C45 1.5053(18) . ?
C41 C42 1.391(2) . ?
C41 H41 0.95 . ?
C42 C43 1.386(2) . ?
C42 H42 0.95 . ?
C43 C44 1.3951(19) . ?
C43 H43 0.95 . ?
C44 C46 1.5069(19) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C48 C53 1.4043(19) . ?
C48 C49 1.4145(18) . ?
C49 C50 1.395(2) . ?
C49 C54 1.503(2) . ?
C50 C51 1.383(2) . ?
C50 H50 0.95 . ?
C51 C52 1.383(2) . ?
C51 H51 0.95 . ?
C52 C53 1.394(2) . ?
C52 H52 0.95 . ?
C53 C55 1.5076(19) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 C57 1.498(3) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 C59 1.506(3) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 C61 1.495(3) . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 C63 1.496(3) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?

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
N5 K O3 152.49(4) . . ?
N5 K O2 99.81(4) . . ?
O3 K O2 102.09(4) . . ?
N5 K N4 73.04(3) . . ?
O3 K N4 100.92(4) . . ?
O2 K N4 137.27(4) . . ?
N5 K C48 24.51(3) . . ?
O3 K C48 148.18(3) . . ?
O2 K C48 80.78(3) . . ?
N4 K C48 97.50(3) . . ?
N5 K C39 95.59(3) . . ?
O3 K C39 81.71(3) . . ?
O2 K C39 132.42(3) . . ?
N4 K C39 22.61(3) . . ?
C48 K C39 119.96(3) . . ?
O1 Si1 N1 103.04(5) . . ?
O1 Si1 C14 105.93(6) . . ?
N1 Si1 C14 116.23(6) . . ?
O1 Si1 C13 111.89(6) . . ?
N1 Si1 C13 113.58(6) . . ?
C14 Si1 C13 106.00(8) . . ?
O1 Si2 N2 105.00(5) . . ?
O1 Si2 C16 108.51(6) . . ?
N2 Si2 C16 112.71(6) . . ?
O1 Si2 C15 105.46(6) . . ?
N2 Si2 C15 118.37(6) . . ?
C16 Si2 C15 106.23(7) . . ?
N1 Al N2 111.86(5) . . ?
N1 Al C47 113.33(5) . . ?
N2 Al C47 129.43(5) . . ?
N1 Al N3 108.22(5) . . ?
N2 Al N3 114.83(5) . . ?
C47 Al N3 70.30(5) . . ?
N1 Al C29 113.08(5) . . ?
N2 Al C29 132.54(5) . . ?
C47 Al C29 35.72(4) . . ?
N3 Al C29 34.75(4) . . ?
Si1 O1 Si2 133.45(6) . . ?
C58 O2 C56 110.95(13) . . ?
C58 O2 K 127.54(9) . . ?
C56 O2 K 118.63(10) . . ?
C62 O3 C60 112.01(14) . . ?
C62 O3 K 128.05(9) . . ?
C60 O3 K 118.35(11) . . ?
C1 N1 Si1 117.92(9) . . ?
C1 N1 Al 126.52(9) . . ?
Si1 N1 Al 115.51(6) . . ?
C17 N2 Si2 119.00(8) . . ?
C17 N2 Al 126.26(8) . . ?
Si2 N2 Al 114.08(6) . . ?
C30 N3 C29 110.93(10) . . ?
C30 N3 Al 159.56(9) . . ?
C29 N3 Al 89.47(7) . . ?
C38 N4 C39 121.82(11) . . ?
C38 N4 K 127.91(8) . . ?
C39 N4 K 108.86(8) . . ?
C47 N5 C48 122.30(10) . . ?
C47 N5 K 133.07(8) . . ?
C48 N5 K 103.32(7) . . ?
C6 C1 C2 118.57(12) . . ?
C6 C1 N1 120.10(12) . . ?
C2 C1 N1 121.29(12) . . ?
C3 C2 C1 119.27(13) . . ?
C3 C2 C7 117.06(12) . . ?
C1 C2 C7 123.59(12) . . ?
C4 C3 C2 121.74(14) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.06(13) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.51(14) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.58(13) . . ?
C5 C6 C10 117.50(13) . . ?
C1 C6 C10 122.89(12) . . ?
C2 C7 C8 113.01(12) . . ?
C2 C7 C9 109.66(12) . . ?
C8 C7 C9 109.03(12) . . ?
C2 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
C9 C7 H7 108.3 . . ?
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 C12 110.22(14) . . ?
C6 C10 C11 112.62(14) . . ?
C12 C10 C11 109.66(14) . . ?
C6 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C11 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 . . ?
C18 C17 C22 117.92(12) . . ?
C18 C17 N2 121.29(11) . . ?
C22 C17 N2 120.78(11) . . ?
C19 C18 C17 119.89(13) . . ?
C19 C18 C23 116.52(12) . . ?
C17 C18 C23 123.59(12) . . ?
C20 C19 C18 121.86(13) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 118.61(13) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 121.76(13) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.94(13) . . ?
C21 C22 C26 117.08(12) . . ?
C17 C22 C26 122.98(12) . . ?
C18 C23 C25 111.08(12) . . ?
C18 C23 C24 110.80(12) . . ?
C25 C23 C24 109.46(12) . . ?
C18 C23 H23 108.5 . . ?
C25 C23 H23 108.5 . . ?
C24 C23 H23 108.5 . . ?
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 111.57(11) . . ?
C22 C26 C28 111.70(11) . . ?
C27 C26 C28 109.69(11) . . ?
C22 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 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 C38 110.64(10) . . ?
N3 C29 C47 110.53(10) . . ?
C38 C29 C47 138.29(11) . . ?
N3 C29 Al 55.78(6) . . ?
C38 C29 Al 166.41(9) . . ?
C47 C29 Al 55.09(6) . . ?
N3 C30 C35 129.05(11) . . ?
N3 C30 C31 110.36(10) . . ?
C35 C30 C31 120.35(11) . . ?
C32 C31 C30 112.47(10) . . ?
C32 C31 C38 123.14(11) . . ?
C30 C31 C38 102.25(10) . . ?
C32 C31 C36 105.33(10) . . ?
C30 C31 C36 106.46(10) . . ?
C38 C31 C36 106.08(10) . . ?
C33 C32 C31 119.06(12) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 122.35(12) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C35 C34 C33 122.58(12) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C34 C35 C30 116.89(12) . . ?
C34 C35 C37 120.75(12) . . ?
C30 C35 C37 122.25(11) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C29 125.14(11) . . ?
N4 C38 C31 130.01(11) . . ?
C29 C38 C31 104.58(10) . . ?
C44 C39 C40 119.86(12) . . ?
C44 C39 N4 119.33(12) . . ?
C40 C39 N4 120.30(11) . . ?
C44 C39 K 104.62(8) . . ?
C40 C39 K 108.25(8) . . ?
N4 C39 K 48.53(6) . . ?
C41 C40 C39 119.38(12) . . ?
C41 C40 C45 120.08(12) . . ?
C39 C40 C45 120.54(12) . . ?
C42 C41 C40 120.81(13) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 119.42(13) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 121.28(13) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 119.07(12) . . ?
C43 C44 C46 119.54(12) . . ?
C39 C44 C46 121.39(12) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 C29 121.23(11) . . ?
N5 C47 Al 149.18(10) . . ?
C29 C47 Al 89.20(8) . . ?
C53 C48 C49 119.88(12) . . ?
C53 C48 N5 120.90(12) . . ?
C49 C48 N5 118.52(12) . . ?
C53 C48 K 111.55(8) . . ?
C49 C48 K 97.16(8) . . ?
N5 C48 K 52.17(6) . . ?
C50 C49 C48 119.20(13) . . ?
C50 C49 C54 120.11(13) . . ?
C48 C49 C54 120.68(12) . . ?
C51 C50 C49 120.97(14) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 119.48(13) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C51 C52 C53 121.61(14) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C52 C53 C48 118.85(13) . . ?
C52 C53 C55 120.00(13) . . ?
C48 C53 C55 121.13(12) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O2 C56 C57 109.15(15) . . ?
O2 C56 H56A 109.8 . . ?
C57 C56 H56A 109.8 . . ?
O2 C56 H56B 109.8 . . ?
C57 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O2 C58 C59 109.08(15) . . ?
O2 C58 H58A 109.9 . . ?
C59 C58 H58A 109.9 . . ?
O2 C58 H58B 109.9 . . ?
C59 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O3 C60 C61 109.17(17) . . ?
O3 C60 H60A 109.8 . . ?
C61 C60 H60A 109.8 . . ?
O3 C60 H60B 109.8 . . ?
C61 C60 H60B 109.8 . . ?
H60A C60 H60B 108.3 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O3 C62 C63 109.57(14) . . ?
O3 C62 H62A 109.8 . . ?
C63 C62 H62A 109.8 . . ?
O3 C62 H62B 109.8 . . ?
C63 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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# 
#######################################################################

data_compound-5-toluene
_database_code_depnum_ccdc_archive 'CCDC 2247351'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;

_audit_creation_date             2021-11-25T13:00:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_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
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
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'

_cell_length_a                   36.4496(7)
_cell_length_b                   12.44536(9)
_cell_length_c                   20.2703(4)
_cell_angle_alpha                90
_cell_angle_beta                 136.513(3)
_cell_angle_gamma                90
_cell_volume                     6328.05(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    14004
_cell_measurement_theta_min      4.489
_cell_measurement_theta_max      73.161
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.062
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
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


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.575
_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_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_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_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_number            20829
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.524
_diffrn_reflns_theta_max         73.29
_diffrn_reflns_theta_full        73.8322
_diffrn_measured_fraction_theta_full 0.9767
_diffrn_measured_fraction_theta_max 0.6296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.644
_diffrn_reflns_point_group_measured_fraction_max 0.633
_reflns_number_total             8059
_reflns_number_gt                7878
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+1.7151P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8059
_refine_ls_number_parameters     716
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_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_diff_density_max         0.201
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.032

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-2-toluene
_database_code_depnum_ccdc_archive 'CCDC 2247348'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;

_audit_creation_date             2021-07-28T14:56:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C55 H73 Al K N5 O Si2), 3(C7 H8)'
_chemical_formula_sum            'C131 H170 Al2 K2 N10 O2 Si4'
_chemical_formula_weight         2161.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0552(3)
_cell_length_b                   11.8345(3)
_cell_length_c                   23.9671(7)
_cell_angle_alpha                82.310(2)
_cell_angle_beta                 76.873(2)
_cell_angle_gamma                80.547(2)
_cell_volume                     2997.04(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    11100
_cell_measurement_theta_min      4.067
_cell_measurement_theta_max      73.124
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.078
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1162
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 6 -5 0.0544
-7 -2 -2 0.0417
-3 -6 5 0.0556
-1 -5 -13 0.0439
1 -6 -11 0.0429
2 -1 -14 0.0437
5 -2 -9 0.0476
6 -2 -2 0.0696
4 4 -9 0.0437
6 2 -5 0.0408
3 7 3 0.0344
7 4 7 0.0458
5 6 6 0.0367
-1 7 7 0.034
1 6 10 0.0361
5 4 13 0.048
-4 4 5 0.0403
2 2 15 0.0421
-1 4 14 0.0399
-1 -2 13 0.0499
-5 -1 9 0.0463
-5 -5 -9 0.0391
-3 -7 -6 0.0399


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.646
_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_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0433513
_diffrn_orient_matrix_ub_12      -0.1158176
_diffrn_orient_matrix_ub_13      -0.0031148
_diffrn_orient_matrix_ub_21      0.0692778
_diffrn_orient_matrix_ub_22      0.0003501
_diffrn_orient_matrix_ub_23      -0.0635093
_diffrn_orient_matrix_ub_31      0.119154
_diffrn_orient_matrix_ub_32      -0.0646462
_diffrn_orient_matrix_ub_33      0.0189122
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_number            39077
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.8058
_diffrn_reflns_theta_max         73.3034
_diffrn_reflns_theta_full        74.3338
_diffrn_measured_fraction_theta_full 0.9752
_diffrn_measured_fraction_theta_max 0.9925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_number_total             11958
_reflns_number_gt                10186
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+11.8819P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11958
_refine_ls_number_parameters     725
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.2336
_refine_ls_wR_factor_gt          0.2267
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.092

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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
Si1 Si 0.43432(10) 0.26997(9) 0.32894(5) 0.0214(2) Uani 1 d . .
Si2 Si 0.53553(10) 0.09862(10) 0.24016(5) 0.0257(3) Uani 1 d . .
Al Al 0.26253(10) 0.20399(9) 0.25989(4) 0.0155(2) Uani 1 d . .
O O 0.5264(3) 0.2200(3) 0.27020(12) 0.0258(6) Uani 1 d . .
N1 N 0.2903(3) 0.2335(3) 0.32983(13) 0.0185(6) Uani 1 d . .
N2 N 0.3914(3) 0.1003(3) 0.22492(14) 0.0215(7) Uani 1 d . .
N3 N 0.2335(3) 0.3527(3) 0.20892(13) 0.0178(6) Uani 1 d . .
N4 N -0.0755(3) 0.4354(3) 0.18280(16) 0.0268(7) Uani 1 d . .
N5 N -0.0238(3) 0.1933(3) 0.25338(15) 0.0247(7) Uani 1 d . .
C1 C 0.1994(3) 0.2390(3) 0.38362(15) 0.0170(7) Uani 1 d . .
C2 C 0.1980(4) 0.1424(3) 0.42620(16) 0.0199(7) Uani 1 d . .
C3 C 0.1123(4) 0.1484(4) 0.47860(17) 0.0251(8) Uani 1 d . .
H3 H 0.1105 0.0829 0.5063 0.03 Uiso 1 calc . .
C4 C 0.0303(4) 0.2464(4) 0.49128(17) 0.0275(9) Uani 1 d . .
H4 H -0.0254 0.2498 0.5278 0.033 Uiso 1 calc . .
C5 C 0.0300(4) 0.3402(4) 0.45006(18) 0.0257(8) Uani 1 d . .
H5 H -0.0273 0.4078 0.4586 0.031 Uiso 1 calc . .
C6 C 0.1113(4) 0.3383(3) 0.39626(16) 0.0193(7) Uani 1 d . .
C7 C 0.2819(4) 0.0289(3) 0.41588(18) 0.0253(8) Uani 1 d . .
H7 H 0.3462 0.0413 0.3797 0.03 Uiso 1 calc . .
C8 C 0.3514(5) -0.0184(4) 0.4650(2) 0.0377(11) Uani 1 d . .
H8C H 0.2909 -0.0425 0.4995 0.057 Uiso 1 calc . .
H8B H 0.3937 0.0419 0.4735 0.057 Uiso 1 calc . .
H8A H 0.4136 -0.0846 0.4532 0.057 Uiso 1 calc . .
C9 C 0.2047(5) -0.0598(4) 0.4072(2) 0.0369(11) Uani 1 d . .
H9C H 0.1644 -0.0316 0.3745 0.055 Uiso 1 calc . .
H9B H 0.1402 -0.0726 0.4421 0.055 Uiso 1 calc . .
H9A H 0.2595 -0.1323 0.3993 0.055 Uiso 1 calc . .
C10 C 0.0967(4) 0.4444(3) 0.35341(17) 0.0230(8) Uani 1 d . .
H10 H 0.1613 0.4325 0.3172 0.028 Uiso 1 calc . .
C11 C 0.1130(5) 0.5541(4) 0.3762(2) 0.0315(9) Uani 1 d . .
H11C H 0.1964 0.5455 0.3852 0.047 Uiso 1 calc . .
H11B H 0.0488 0.5679 0.4111 0.047 Uiso 1 calc . .
H11A H 0.1043 0.6194 0.3469 0.047 Uiso 1 calc . .
C12 C -0.0346(4) 0.4594(4) 0.3391(2) 0.0315(9) Uani 1 d . .
H12C H -0.0988 0.4736 0.374 0.047 Uiso 1 calc . .
H12B H -0.0459 0.3892 0.3244 0.047 Uiso 1 calc . .
H12A H -0.0425 0.5248 0.3098 0.047 Uiso 1 calc . .
C13 C 0.5068(4) 0.2095(4) 0.3914(2) 0.0316(10) Uani 1 d . .
H13C H 0.5864 0.2392 0.3873 0.047 Uiso 1 calc . .
H13B H 0.5222 0.1254 0.3928 0.047 Uiso 1 calc . .
H13A H 0.4499 0.2322 0.4271 0.047 Uiso 1 calc . .
C14 C 0.4383(4) 0.4280(4) 0.3209(2) 0.0328(10) Uani 1 d . .
H14C H 0.3916 0.4652 0.2916 0.049 Uiso 1 calc . .
H14B H 0.5255 0.4431 0.3091 0.049 Uiso 1 calc . .
H14A H 0.3998 0.459 0.3578 0.049 Uiso 1 calc . .
C15 C 0.5902(5) -0.0209(4) 0.2904(2) 0.0378(11) Uani 1 d . .
H15C H 0.5219 -0.0334 0.3237 0.057 Uiso 1 calc . .
H15B H 0.6615 -0.0017 0.3033 0.057 Uiso 1 calc . .
H15A H 0.616 -0.0912 0.2707 0.057 Uiso 1 calc . .
C16 C 0.6638(5) 0.1033(5) 0.1742(2) 0.0447(12) Uani 1 d . .
H16C H 0.7451 0.0932 0.1854 0.067 Uiso 1 calc . .
H16B H 0.6518 0.1778 0.1513 0.067 Uiso 1 calc . .
H16A H 0.6619 0.0413 0.1512 0.067 Uiso 1 calc . .
C17 C 0.3836(4) 0.0246(4) 0.18351(17) 0.0230(8) Uani 1 d . .
C18 C 0.3705(4) -0.0922(4) 0.20130(18) 0.0263(8) Uani 1 d . .
C19 C 0.3699(5) -0.1661(4) 0.1604(2) 0.0342(10) Uani 1 d . .
H19 H 0.3624 -0.2449 0.1724 0.041 Uiso 1 calc . .
C20 C 0.3802(5) -0.1267(5) 0.1030(2) 0.0403(11) Uani 1 d . .
H20 H 0.3805 -0.1778 0.0756 0.048 Uiso 1 calc . .
C21 C 0.3899(5) -0.0121(4) 0.08588(19) 0.0360(10) Uani 1 d . .
H21 H 0.3948 0.0152 0.0464 0.043 Uiso 1 calc . .
C22 C 0.3928(4) 0.0652(4) 0.12448(18) 0.0296(9) Uani 1 d . .
C23 C 0.3484(4) -0.1430(4) 0.26387(19) 0.0286(9) Uani 1 d . .
H23 H 0.3606 -0.0843 0.2877 0.034 Uiso 1 calc . .
C24 C 0.4359(6) -0.2522(5) 0.2751(3) 0.0530(15) Uani 1 d . .
H24C H 0.523 -0.2382 0.2606 0.079 Uiso 1 calc . .
H24B H 0.419 -0.3135 0.2554 0.079 Uiso 1 calc . .
H24A H 0.4223 -0.2755 0.3166 0.079 Uiso 1 calc . .
C25 C 0.2126(5) -0.1684(4) 0.2837(2) 0.0369(10) Uani 1 d . .
H25C H 0.1979 -0.2243 0.2601 0.055 Uiso 1 calc . .
H25B H 0.1549 -0.097 0.2794 0.055 Uiso 1 calc . .
H25A H 0.1982 -0.2001 0.3242 0.055 Uiso 1 calc . .
C26 C 0.3982(5) 0.1902(4) 0.10200(18) 0.0340(10) Uani 1 d . .
H26 H 0.409 0.2319 0.1338 0.041 Uiso 1 calc A 2
C27 C 0.5067(6) 0.2062(5) 0.0513(2) 0.0539(15) Uani 1 d . .
H27C H 0.4956 0.1692 0.019 0.081 Uiso 1 calc . .
H27B H 0.5856 0.1711 0.0624 0.081 Uiso 1 calc . .
H27A H 0.5091 0.2886 0.0399 0.081 Uiso 1 calc . .
C28 C 0.2729(5) 0.2435(4) 0.0848(2) 0.0400(12) Uani 1 d . .
H28C H 0.2032 0.2308 0.1175 0.06 Uiso 1 calc B 2
H28B H 0.2629 0.207 0.0521 0.06 Uiso 1 calc B 2
H28A H 0.273 0.3263 0.0741 0.06 Uiso 1 calc B 2
C29 C 0.1076(3) 0.3390(3) 0.21709(16) 0.0198(7) Uani 1 d . .
C30 C 0.2584(4) 0.4441(3) 0.17153(16) 0.0187(7) Uani 1 d . .
C31 C 0.1396(4) 0.5090(4) 0.15616(17) 0.0228(8) Uani 1 d . .
C32 C 0.1566(4) 0.5590(3) 0.09527(17) 0.0251(8) Uani 1 d . .
H32 H 0.0875 0.576 0.0767 0.03 Uiso 1 calc . .
C33 C 0.2719(5) 0.5797(4) 0.0667(2) 0.0355(10) Uani 1 d . .
H33 H 0.2818 0.6175 0.0287 0.043 Uiso 1 calc . .
C34 C 0.3805(4) 0.5464(4) 0.0919(2) 0.0380(11) Uani 1 d . .
H34 H 0.4573 0.5725 0.0724 0.046 Uiso 1 calc . .
C35 C 0.3765(4) 0.4782(4) 0.14300(19) 0.0273(9) Uani 1 d . .
C36 C 0.1042(5) 0.6180(4) 0.1919(2) 0.0329(10) Uani 1 d . .
H36C H 0.0278 0.6644 0.1829 0.049 Uiso 1 calc . .
H36B H 0.1731 0.6646 0.1817 0.049 Uiso 1 calc . .
H36A H 0.0899 0.5922 0.2332 0.049 Uiso 1 calc . .
C37 C 0.4942(4) 0.4353(4) 0.1654(2) 0.0361(11) Uani 1 d . .
H37C H 0.5028 0.4867 0.1927 0.054 Uiso 1 calc . .
H37B H 0.567 0.434 0.1332 0.054 Uiso 1 calc . .
H37A H 0.4895 0.3574 0.1848 0.054 Uiso 1 calc . .
C38 C 0.0428(4) 0.4275(3) 0.18360(17) 0.0217(8) Uani 1 d . .
C39 C -0.1399(4) 0.5173(4) 0.14642(18) 0.0279(9) Uani 1 d . .
C40 C -0.2188(4) 0.6103(4) 0.1704(2) 0.0309(9) Uani 1 d . .
C41 C -0.2930(5) 0.6826(4) 0.1369(2) 0.0358(10) Uani 1 d . .
H41 H -0.3454 0.7479 0.1524 0.043 Uiso 1 calc . .
C42 C -0.2918(4) 0.6613(4) 0.0813(2) 0.0347(10) Uani 1 d . .
H42 H -0.3427 0.712 0.059 0.042 Uiso 1 calc . .
C43 C -0.2174(5) 0.5672(4) 0.0586(2) 0.0356(10) Uani 1 d . .
H43 H -0.2183 0.5524 0.0207 0.043 Uiso 1 calc . .
C44 C -0.1401(4) 0.4925(4) 0.0903(2) 0.0327(10) Uani 1 d . .
C45 C -0.2305(5) 0.6306(5) 0.2324(2) 0.0372(11) Uani 1 d . .
H45C H -0.2933 0.5862 0.2572 0.056 Uiso 1 calc . .
H45B H -0.2565 0.7128 0.2368 0.056 Uiso 1 calc . .
H45A H -0.1494 0.6061 0.2434 0.056 Uiso 1 calc . .
C46 C -0.0609(5) 0.3886(5) 0.0666(2) 0.0397(11) Uani 1 d . .
H46C H 0.0247 0.4058 0.0504 0.06 Uiso 1 calc C 2
H46B H -0.0958 0.3662 0.0362 0.06 Uiso 1 calc C 2
H46A H -0.0592 0.3253 0.0974 0.06 Uiso 1 calc C 2
C47 C 0.0857(4) 0.2274(3) 0.24676(15) 0.0188(7) Uani 1 d . .
C48 C -0.0432(3) 0.0782(3) 0.27496(17) 0.0202(7) Uani 1 d . .
C49 C -0.0340(4) 0.0003(4) 0.2345(2) 0.0327(10) Uani 1 d . .
C50 C -0.0684(5) -0.1071(4) 0.2534(2) 0.0375(11) Uani 1 d . .
H50 H -0.0658 -0.1594 0.2262 0.045 Uiso 1 calc . .
C51 C -0.1066(4) -0.1399(4) 0.3115(2) 0.0375(11) Uani 1 d . .
H51 H -0.1256 -0.2158 0.324 0.045 Uiso 1 calc . .
C52 C -0.1177(4) -0.0622(4) 0.3520(2) 0.0330(10) Uani 1 d . .
H52 H -0.1449 -0.0851 0.3918 0.04 Uiso 1 calc . .
C53 C -0.0885(4) 0.0503(3) 0.33387(17) 0.0221(8) Uani 1 d . .
C54 C 0.0179(5) 0.0337(5) 0.1709(2) 0.0404(11) Uani 1 d . .
H54C H -0.0054 -0.0181 0.1477 0.061 Uiso 1 calc D 2
H54B H 0.1094 0.0274 0.164 0.061 Uiso 1 calc D 2
H54A H -0.0171 0.1131 0.1603 0.061 Uiso 1 calc D 2
C55 C -0.1047(4) 0.1369(4) 0.3760(2) 0.0338(10) Uani 1 d . .
H55C H -0.1493 0.2096 0.3617 0.051 Uiso 1 calc . .
H55B H -0.0221 0.1494 0.3805 0.051 Uiso 1 calc . .
H55A H -0.1531 0.1083 0.4132 0.051 Uiso 1 calc . .
C56 C 0.6743(4) -0.5225(4) 0.4725(2) 0.0308(9) Uani 1 d . .
C57 C 0.7170(5) -0.4310(5) 0.4884(2) 0.0409(11) Uani 1 d . .
H57 H 0.7538 -0.4421 0.5212 0.049 Uiso 1 calc . .
C58 C 0.7075(5) -0.3226(5) 0.4575(3) 0.0465(13) Uani 1 d . .
H58 H 0.7373 -0.2605 0.4692 0.056 Uiso 1 calc . .
C59 C 0.6534(5) -0.3066(5) 0.4092(2) 0.0458(13) Uani 1 d . .
H59 H 0.645 -0.2332 0.3877 0.055 Uiso 1 calc . .
C60 C 0.6129(5) -0.3974(5) 0.3933(2) 0.0476(13) Uani 1 d . .
H60 H 0.5778 -0.3877 0.3599 0.057 Uiso 1 calc . .
C61 C 0.6219(5) -0.5028(5) 0.4247(2) 0.0399(11) Uani 1 d . .
H61 H 0.5909 -0.5643 0.4131 0.048 Uiso 1 calc . .
C62 C 0.6842(6) -0.6393(5) 0.5058(3) 0.0521(14) Uani 1 d . .
H62C H 0.752 -0.6911 0.4843 0.078 Uiso 1 calc . .
H62B H 0.6048 -0.6702 0.5114 0.078 Uiso 1 calc . .
H62A H 0.7022 -0.6329 0.5433 0.078 Uiso 1 calc . .
C1S C 0.0097(11) 0.0469(7) -0.0185(5) 0.064(4) Uani 0.5 d E -1
C2S C 0.1039(8) -0.0265(7) 0.0030(4) 0.039(4) Uani 0.5 d E -1
H2S H 0.1874 -0.0089 -0.0067 0.047 Uiso 0.5 calc E -1
C3S C 0.0760(8) -0.1256(6) 0.0387(4) 0.068(4) Uani 0.5 d E -1
H3S H 0.1404 -0.1757 0.0534 0.082 Uiso 0.5 calc E -1
C4S C -0.0462(9) -0.1513(6) 0.0529(4) 0.036(3) Uani 0.5 d E -1
H4S H -0.0654 -0.219 0.0773 0.043 Uiso 0.5 calc E -1
C5S C -0.1405(8) -0.0779(8) 0.0314(4) 0.066(4) Uani 0.5 d E -1
H5S H -0.224 -0.0954 0.0411 0.079 Uiso 0.5 calc E -1
C6S C -0.1126(10) 0.0212(8) -0.0043(5) 0.128(14) Uani 0.5 d E -1
H6S H -0.177 0.0714 -0.019 0.154 Uiso 0.5 calc E -1
C7S C 0.035(4) 0.137(4) -0.044(2) 0.25(3) Uani 0.5 d E -1
H7S1 H 0.101 0.1615 -0.0292 0.369 Uiso 0.5 calc E -1
H7S2 H -0.0398 0.1945 -0.0386 0.369 Uiso 0.5 calc E -1
H7S3 H 0.0648 0.1271 -0.0851 0.369 Uiso 0.5 calc E -1
K K -0.24529(9) 0.30168(10) 0.23518(6) 0.0421(4) Uani 0.918(3) d F 1
K1A K 0.0773(10) 0.1764(9) 0.1142(4) 0.024(3) Uiso 0.082(3) d F 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.

 A residual electron density peak from the diffraction located between 3 x
 alkyl groups was assigned to a low occupancy position for the potassium cation.
 The disordered toluene (about an inversion centre) forms a pi-interaction
 with this low occupancy K+, and is located between the 1-D chains that are
 formed when the major occupancy K+ interacts with the oxygen atom of the ligand
 scaffold in an adjacent molecule.

;
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
Si1 O 1.656(3) . ?
Si1 N1 1.711(3) . ?
Si1 C14 1.861(5) . ?
Si1 C13 1.862(4) . ?
Si1 K 3.7857(15) 1_655 ?
Si2 O 1.669(3) . ?
Si2 N2 1.711(4) . ?
Si2 C15 1.846(5) . ?
Si2 C16 1.871(5) . ?
Si2 K 3.6558(16) 1_655 ?
Al N2 1.843(3) . ?
Al N1 1.858(3) . ?
Al C47 2.019(4) . ?
Al N3 2.027(3) . ?
Al C29 2.449(4) . ?
O K 2.763(3) 1_655 ?
N1 C1 1.445(5) . ?
N2 C17 1.448(5) . ?
N3 C30 1.332(5) . ?
N3 C29 1.394(5) . ?
N4 C38 1.300(5) . ?
N4 C39 1.427(5) . ?
N4 K 2.641(4) . ?
N5 C47 1.308(5) . ?
N5 C48 1.423(5) . ?
N5 K 2.671(4) . ?
N5 K1A 3.291(11) . ?
C1 C6 1.417(5) . ?
C1 C2 1.426(5) . ?
C2 C3 1.393(6) . ?
C2 C7 1.517(5) . ?
C3 C4 1.372(6) . ?
C3 H3 0.95 . ?
C4 C5 1.384(6) . ?
C4 H4 0.95 . ?
C5 C6 1.395(6) . ?
C5 H5 0.95 . ?
C6 C10 1.524(5) . ?
C7 C9 1.519(6) . ?
C7 C8 1.544(6) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C11 1.525(6) . ?
C10 C12 1.544(6) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 C18 1.412(6) . ?
C17 C22 1.418(6) . ?
C18 C19 1.400(6) . ?
C18 C23 1.520(6) . ?
C19 C20 1.378(7) . ?
C19 H19 0.95 . ?
C20 C21 1.377(7) . ?
C20 H20 0.95 . ?
C21 C22 1.394(7) . ?
C21 H21 0.95 . ?
C22 C26 1.511(6) . ?
C23 C24 1.514(6) . ?
C23 C25 1.535(6) . ?
C23 H23 1 . ?
C24 H24C 0.98 . ?
C24 H24B 0.98 . ?
C24 H24A 0.98 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 C27 1.517(7) . ?
C26 C28 1.546(7) . ?
C26 K1A 3.522(12) . ?
C26 H26 1 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 K1A 2.350(12) . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 C38 1.429(5) . ?
C29 C47 1.444(5) . ?
C29 K1A 3.428(11) . ?
C30 C35 1.424(5) . ?
C30 C31 1.505(5) . ?
C31 C32 1.482(5) . ?
C31 C38 1.536(5) . ?
C31 C36 1.591(6) . ?
C32 C33 1.347(6) . ?
C32 H32 0.95 . ?
C33 C34 1.439(7) . ?
C33 H33 0.95 . ?
C34 C35 1.371(6) . ?
C34 H34 0.95 . ?
C35 C37 1.505(6) . ?
C36 H36C 0.98 . ?
C36 H36B 0.98 . ?
C36 H36A 0.98 . ?
C37 H37C 0.98 . ?
C37 H37B 0.98 . ?
C37 H37A 0.98 . ?
C38 K1A 3.522(11) . ?
C39 C40 1.389(7) . ?
C39 C44 1.416(7) . ?
C39 K 3.285(4) . ?
C40 C41 1.390(6) . ?
C40 C45 1.511(7) . ?
C41 C42 1.386(7) . ?
C41 H41 0.95 . ?
C42 C43 1.368(7) . ?
C42 H42 0.95 . ?
C43 C44 1.399(6) . ?
C43 H43 0.95 . ?
C44 C46 1.486(7) . ?
C45 H45C 0.98 . ?
C45 H45B 0.98 . ?
C45 H45A 0.98 . ?
C46 K1A 2.951(12) . ?
C46 H46C 0.98 . ?
C46 H46B 0.98 . ?
C46 H46A 0.98 . ?
C47 K1A 3.336(11) . ?
C48 C53 1.401(5) . ?
C48 C49 1.402(6) . ?
C48 K 3.353(4) . ?
C49 C50 1.376(7) . ?
C49 C54 1.524(7) . ?
C49 K1A 3.434(12) . ?
C50 C51 1.382(8) . ?
C50 H50 0.95 . ?
C51 C52 1.396(7) . ?
C51 H51 0.95 . ?
C52 C53 1.409(6) . ?
C52 H52 0.95 . ?
C53 C55 1.495(6) . ?
C54 K1A 2.116(12) . ?
C54 H54C 0.98 . ?
C54 H54B 0.98 . ?
C54 H54A 0.98 . ?
C55 H55C 0.98 . ?
C55 H55B 0.98 . ?
C55 H55A 0.98 . ?
C56 C61 1.375(7) . ?
C56 C57 1.378(7) . ?
C56 C62 1.501(7) . ?
C57 C58 1.393(8) . ?
C57 H57 0.95 . ?
C58 C59 1.398(8) . ?
C58 H58 0.95 . ?
C59 C60 1.359(8) . ?
C59 H59 0.95 . ?
C60 C61 1.369(8) . ?
C60 H60 0.95 . ?
C61 H61 0.95 . ?
C62 H62C 0.98 . ?
C62 H62B 0.98 . ?
C62 H62A 0.98 . ?
C1S C7S 1.19(5) . ?
C1S C2S 1.39 . ?
C1S C6S 1.39 . ?
C2S C3S 1.39 . ?
C2S H2S 0.95 . ?
C3S C4S 1.39 . ?
C3S H3S 0.95 . ?
C4S C5S 1.39 . ?
C4S H4S 0.95 . ?
C5S C6S 1.39 . ?
C5S H5S 0.95 . ?
C6S H6S 0.95 . ?
C7S H7S1 0.98 . ?
C7S H7S2 0.98 . ?
C7S H7S3 0.98 . ?
K O 2.763(3) 1_455 ?
K C16 3.320(6) 1_455 ?
K Si2 3.6558(16) 1_455 ?
K Si1 3.7856(15) 1_455 ?

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
O Si1 N1 104.69(16) . . ?
O Si1 C14 106.57(19) . . ?
N1 Si1 C14 113.83(18) . . ?
O Si1 C13 108.17(19) . . ?
N1 Si1 C13 116.67(18) . . ?
C14 Si1 C13 106.4(2) . . ?
O Si1 K 41.16(11) . 1_655 ?
N1 Si1 K 143.94(12) . 1_655 ?
C14 Si1 K 76.62(15) . 1_655 ?
C13 Si1 K 90.63(15) . 1_655 ?
O Si2 N2 105.64(16) . . ?
O Si2 C15 106.9(2) . . ?
N2 Si2 C15 117.8(2) . . ?
O Si2 C16 106.7(2) . . ?
N2 Si2 C16 112.9(2) . . ?
C15 Si2 C16 106.3(2) . . ?
O Si2 K 45.75(10) . 1_655 ?
N2 Si2 K 138.28(12) . 1_655 ?
C15 Si2 K 101.54(17) . 1_655 ?
C16 Si2 K 64.7(2) . 1_655 ?
N2 Al N1 110.64(15) . . ?
N2 Al C47 124.56(16) . . ?
N1 Al C47 119.53(15) . . ?
N2 Al N3 112.80(14) . . ?
N1 Al N3 110.69(14) . . ?
C47 Al N3 70.51(14) . . ?
N2 Al C29 128.96(15) . . ?
N1 Al C29 117.74(14) . . ?
C47 Al C29 36.10(13) . . ?
N3 Al C29 34.69(12) . . ?
Si1 O Si2 131.88(18) . . ?
Si1 O K 115.61(15) . 1_655 ?
Si2 O K 108.61(14) . 1_655 ?
C1 N1 Si1 116.6(2) . . ?
C1 N1 Al 126.6(2) . . ?
Si1 N1 Al 116.48(18) . . ?
C17 N2 Si2 117.0(3) . . ?
C17 N2 Al 126.2(3) . . ?
Si2 N2 Al 116.75(19) . . ?
C30 N3 C29 110.4(3) . . ?
C30 N3 Al 159.7(3) . . ?
C29 N3 Al 89.4(2) . . ?
C38 N4 C39 125.1(3) . . ?
C38 N4 K 130.9(3) . . ?
C39 N4 K 103.7(2) . . ?
C47 N5 C48 121.4(3) . . ?
C47 N5 K 132.7(3) . . ?
C48 N5 K 105.9(2) . . ?
C47 N5 K1A 80.6(3) . . ?
C48 N5 K1A 102.9(3) . . ?
C6 C1 C2 118.1(3) . . ?
C6 C1 N1 122.2(3) . . ?
C2 C1 N1 119.7(3) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C7 117.5(3) . . ?
C1 C2 C7 122.7(3) . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C10 116.9(4) . . ?
C1 C6 C10 123.6(3) . . ?
C2 C7 C9 109.6(4) . . ?
C2 C7 C8 113.4(4) . . ?
C9 C7 C8 109.5(4) . . ?
C2 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C6 C10 C11 112.6(3) . . ?
C6 C10 C12 109.2(3) . . ?
C11 C10 C12 108.9(3) . . ?
C6 C10 H10 108.7 . . ?
C11 C10 H10 108.7 . . ?
C12 C10 H10 108.7 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C18 C17 C22 119.0(4) . . ?
C18 C17 N2 120.1(4) . . ?
C22 C17 N2 120.9(4) . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 C23 116.6(4) . . ?
C17 C18 C23 123.7(4) . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 122.3(4) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C17 118.8(4) . . ?
C21 C22 C26 118.3(4) . . ?
C17 C22 C26 122.8(4) . . ?
C24 C23 C18 113.9(4) . . ?
C24 C23 C25 108.7(4) . . ?
C18 C23 C25 109.6(4) . . ?
C24 C23 H23 108.1 . . ?
C18 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C22 C26 C27 112.6(4) . . ?
C22 C26 C28 109.4(4) . . ?
C27 C26 C28 110.1(4) . . ?
C22 C26 K1A 79.5(3) . . ?
C27 C26 K1A 133.7(4) . . ?
C28 C26 K1A 31.6(3) . . ?
C22 C26 H26 108.2 . . ?
C27 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
K1A C26 H26 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C26 C28 K1A 128.2(4) . . ?
C26 C28 H28C 109.5 . . ?
K1A C28 H28C 35.2 . . ?
C26 C28 H28B 109.5 . . ?
K1A C28 H28B 74.8 . . ?
H28C C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
K1A C28 H28A 117.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
N3 C29 C38 111.1(3) . . ?
N3 C29 C47 110.8(3) . . ?
C38 C29 C47 136.5(4) . . ?
N3 C29 Al 55.86(18) . . ?
C38 C29 Al 166.5(3) . . ?
C47 C29 Al 55.5(2) . . ?
N3 C29 K1A 108.4(3) . . ?
C38 C29 K1A 81.8(3) . . ?
C47 C29 K1A 74.1(3) . . ?
Al C29 K1A 98.6(2) . . ?
N3 C30 C35 129.4(4) . . ?
N3 C30 C31 110.4(3) . . ?
C35 C30 C31 120.0(3) . . ?
C32 C31 C30 113.3(3) . . ?
C32 C31 C38 123.1(4) . . ?
C30 C31 C38 102.6(3) . . ?
C32 C31 C36 104.2(3) . . ?
C30 C31 C36 106.1(3) . . ?
C38 C31 C36 106.4(3) . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 122.1(4) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C35 C34 C33 122.0(4) . . ?
C35 C34 H34 119 . . ?
C33 C34 H34 119 . . ?
C34 C35 C30 117.0(4) . . ?
C34 C35 C37 120.8(4) . . ?
C30 C35 C37 122.0(4) . . ?
C31 C36 H36C 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
C31 C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
C35 C37 H37C 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37C C37 H37B 109.5 . . ?
C35 C37 H37A 109.5 . . ?
H37C C37 H37A 109.5 . . ?
H37B C37 H37A 109.5 . . ?
N4 C38 C29 124.1(3) . . ?
N4 C38 C31 130.9(4) . . ?
C29 C38 C31 104.7(3) . . ?
N4 C38 K1A 85.2(3) . . ?
C29 C38 K1A 74.5(3) . . ?
C31 C38 K1A 114.5(3) . . ?
C40 C39 C44 120.8(4) . . ?
C40 C39 N4 118.5(4) . . ?
C44 C39 N4 119.7(4) . . ?
C40 C39 K 101.0(3) . . ?
C44 C39 K 106.5(3) . . ?
N4 C39 K 51.37(19) . . ?
C39 C40 C41 118.7(4) . . ?
C39 C40 C45 121.6(4) . . ?
C41 C40 C45 119.7(4) . . ?
C42 C41 C40 121.2(5) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
C42 C43 C44 121.0(5) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C39 118.2(4) . . ?
C43 C44 C46 121.6(5) . . ?
C39 C44 C46 120.2(4) . . ?
C40 C45 H45C 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45C C45 H45B 109.5 . . ?
C40 C45 H45A 109.5 . . ?
H45C C45 H45A 109.5 . . ?
H45B C45 H45A 109.5 . . ?
C44 C46 K1A 135.7(4) . . ?
C44 C46 H46C 109.5 . . ?
K1A C46 H46C 81.6 . . ?
C44 C46 H46B 109.5 . . ?
K1A C46 H46B 106.2 . . ?
H46C C46 H46B 109.5 . . ?
C44 C46 H46A 109.5 . . ?
K1A C46 H46A 31.9 . . ?
H46C C46 H46A 109.5 . . ?
H46B C46 H46A 109.5 . . ?
N5 C47 C29 120.1(3) . . ?
N5 C47 Al 151.4(3) . . ?
C29 C47 Al 88.4(2) . . ?
N5 C47 K1A 76.7(3) . . ?
C29 C47 K1A 81.3(3) . . ?
Al C47 K1A 112.0(2) . . ?
C53 C48 C49 121.8(4) . . ?
C53 C48 N5 120.2(4) . . ?
C49 C48 N5 117.3(4) . . ?
C53 C48 K 105.6(2) . . ?
C49 C48 K 103.7(3) . . ?
N5 C48 K 49.98(18) . . ?
C50 C49 C48 118.9(4) . . ?
C50 C49 C54 121.1(4) . . ?
C48 C49 C54 120.0(4) . . ?
C50 C49 K1A 143.9(4) . . ?
C48 C49 K1A 97.1(3) . . ?
C54 C49 K1A 23.0(3) . . ?
C49 C50 C51 120.8(5) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 120.5(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C53 120.2(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C48 C53 C52 117.7(4) . . ?
C48 C53 C55 121.0(4) . . ?
C52 C53 C55 121.3(4) . . ?
C49 C54 K1A 140.7(5) . . ?
C49 C54 H54C 109.5 . . ?
K1A C54 H54C 106.9 . . ?
C49 C54 H54B 109.5 . . ?
K1A C54 H54B 70.9 . . ?
H54C C54 H54B 109.5 . . ?
C49 C54 H54A 109.5 . . ?
K1A C54 H54A 42.5 . . ?
H54C C54 H54A 109.5 . . ?
H54B C54 H54A 109.5 . . ?
C53 C55 H55C 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55C C55 H55B 109.5 . . ?
C53 C55 H55A 109.5 . . ?
H55C C55 H55A 109.5 . . ?
H55B C55 H55A 109.5 . . ?
C61 C56 C57 117.3(5) . . ?
C61 C56 C62 120.8(5) . . ?
C57 C56 C62 121.8(5) . . ?
C56 C57 C58 121.7(5) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C57 C58 C59 119.0(5) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 119.1(5) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C61 120.8(5) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C56 122.1(5) . . ?
C60 C61 H61 119 . . ?
C56 C61 H61 119 . . ?
C56 C62 H62C 109.5 . . ?
C56 C62 H62B 109.5 . . ?
H62C C62 H62B 109.5 . . ?
C56 C62 H62A 109.5 . . ?
H62C C62 H62A 109.5 . . ?
H62B C62 H62A 109.5 . . ?
C7S C1S C2S 118(2) . . ?
C7S C1S C6S 122(2) . . ?
C2S C1S C6S 120 . . ?
C3S C2S C1S 120 . . ?
C3S C2S H2S 120 . . ?
C1S C2S H2S 120 . . ?
C4S C3S C2S 120 . . ?
C4S C3S H3S 120 . . ?
C2S C3S H3S 120 . . ?
C3S C4S C5S 120 . . ?
C3S C4S H4S 120 . . ?
C5S C4S H4S 120 . . ?
C6S C5S C4S 120 . . ?
C6S C5S H5S 120 . . ?
C4S C5S H5S 120 . . ?
C5S C6S C1S 120 . . ?
C5S C6S H6S 120 . . ?
C1S C6S H6S 120 . . ?
C1S C7S H7S1 109.5 . . ?
C1S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C1S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
N4 K N5 73.06(10) . . ?
N4 K O 160.01(10) . 1_455 ?
N5 K O 126.75(10) . 1_455 ?
N4 K C39 24.96(10) . . ?
N5 K C39 97.33(10) . . ?
O K C39 135.14(10) 1_455 . ?
N4 K C16 124.77(13) . 1_455 ?
N5 K C16 100.51(13) . 1_455 ?
O K C16 54.82(11) 1_455 1_455 ?
C39 K C16 115.26(13) . 1_455 ?
N4 K C48 96.53(10) . . ?
N5 K C48 24.09(9) . . ?
O K C48 102.98(9) 1_455 . ?
C39 K C48 119.90(10) . . ?
C16 K C48 82.75(12) 1_455 . ?
N4 K Si2 154.29(10) . 1_455 ?
N5 K Si2 111.56(8) . 1_455 ?
O K Si2 25.64(7) 1_455 1_455 ?
C39 K Si2 136.82(9) . 1_455 ?
C16 K Si2 30.63(9) 1_455 1_455 ?
C48 K Si2 88.06(7) . 1_455 ?
N4 K Si1 149.25(9) . 1_455 ?
N5 K Si1 127.28(8) . 1_455 ?
O K Si1 23.23(7) 1_455 1_455 ?
C39 K Si1 131.50(8) . 1_455 ?
C16 K Si1 78.00(9) 1_455 1_455 ?
C48 K Si1 107.64(7) . 1_455 ?
Si2 K Si1 48.12(3) 1_455 1_455 ?
C54 K1A C28 132.0(5) . . ?
C54 K1A C46 132.6(5) . . ?
C28 K1A C46 94.0(4) . . ?
C54 K1A N5 58.3(3) . . ?
C28 K1A N5 109.1(4) . . ?
C46 K1A N5 101.2(3) . . ?
C54 K1A C47 72.8(3) . . ?
C28 K1A C47 86.4(3) . . ?
C46 K1A C47 104.8(3) . . ?
N5 K1A C47 22.75(11) . . ?
C54 K1A C29 97.1(4) . . ?
C28 K1A C29 72.1(3) . . ?
C46 K1A C29 85.7(3) . . ?
N5 K1A C29 41.52(15) . . ?
C47 K1A C29 24.60(11) . . ?
C54 K1A C49 16.3(2) . . ?
C28 K1A C49 129.5(4) . . ?
C46 K1A C49 126.5(4) . . ?
N5 K1A C49 41.98(16) . . ?
C47 K1A C49 57.5(2) . . ?
C29 K1A C49 81.4(2) . . ?
C54 K1A C26 111.9(4) . . ?
C28 K1A C26 20.18(17) . . ?
C46 K1A C26 113.8(3) . . ?
N5 K1A C26 99.9(3) . . ?
C47 K1A C26 78.0(2) . . ?
C29 K1A C26 71.4(2) . . ?
C49 K1A C26 110.6(3) . . ?
C54 K1A C38 113.1(4) . . ?
C28 K1A C38 75.0(3) . . ?
C46 K1A C38 62.1(2) . . ?
N5 K1A C38 54.85(18) . . ?
C47 K1A C38 45.69(16) . . ?
C29 K1A C38 23.69(11) . . ?
C49 K1A C38 96.8(3) . . ?
C26 K1A C38 82.3(2) . . ?

