# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1967763'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_date             2018-07-06T11:05:48-00:00
_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         'C74 H114 Al2 K2 N6 O2 Si4, 2(C6 H14)'
_chemical_formula_sum            'C86 H142 Al2 K2 N6 O2 Si4'
_chemical_formula_weight         1536.58

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n '
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   13.00568(11)
_cell_length_b                   19.41913(17)
_cell_length_c                   19.00129(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.7014(9)
_cell_angle_gamma                90
_cell_volume                     4619.87(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    119.94(16)
_cell_measurement_reflns_used    18864
_cell_measurement_theta_min      4.336
_cell_measurement_theta_max      73.481
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.089
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 9 -2 0.0785
-8 -3 -1 0.09
-7 4 -4 0.0969
-2 11 -5 0.0742
-1 8 9 0.0477
8 4 -1 0.1072
1 -8 -9 0.0427
-8 2 7 0.0806
-1 8 9 0.0481
-2 -7 11 0.079
0 -5 11 0.0772
0 -12 -3 0.0484
5 -11 -3 0.0632
-1 -2 -11 0.0443
-7 -5 -1 0.0855
7 3 -9 0.0733
-2 11 6 0.0493
1 11 5 0.0554
6 -4 -10 0.0439
0 -7 -10 0.0365
-4 -7 -6 0.0564
0 -10 7 0.0728
0 2 12 0.0716


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

_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.94(16)
_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      -0.0292281
_diffrn_orient_matrix_ub_12      0.0560635
_diffrn_orient_matrix_ub_13      -0.0594548
_diffrn_orient_matrix_ub_21      -0.0340919
_diffrn_orient_matrix_ub_22      0.048267
_diffrn_orient_matrix_ub_23      0.0540355
_diffrn_orient_matrix_ub_31      0.1145043
_diffrn_orient_matrix_ub_32      0.0286254
_diffrn_orient_matrix_ub_33      0.0253995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_number            35415
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.6993
_diffrn_reflns_theta_max         68.2507
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             8467
_reflns_number_gt                7718
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)+(0.0395P)²+1.4261P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8467
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.037

#----------------------------------------------------------------------------#
#                   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 0.41592(2) 0.32233(2) 0.29708(2) 0.02977(8) Uani 1 d . .
Si1 Si 0.60754(3) 0.20975(2) 0.57689(2) 0.02297(8) Uani 1 d . .
Si2 Si 0.47103(3) 0.29075(2) 0.65324(2) 0.02587(9) Uani 1 d . .
Al Al 0.39282(3) 0.28107(2) 0.48801(2) 0.01852(8) Uani 1 d . .
O O 0.56520(7) 0.23731(6) 0.64502(5) 0.0312(2) Uani 1 d . .
N1 N 0.52789(8) 0.24793(5) 0.49750(6) 0.0205(2) Uani 1 d . .
N2 N 0.36494(8) 0.28014(6) 0.57685(6) 0.0211(2) Uani 1 d . .
N3 N 0.31705(8) 0.31198(6) 0.40504(6) 0.0228(2) Uani 1 d . .
C1 C 0.56763(9) 0.24674(7) 0.43382(7) 0.0222(3) Uani 1 d . .
C2 C 0.63645(10) 0.29978(8) 0.42260(8) 0.0274(3) Uani 1 d . .
C3 C 0.67371(11) 0.29774(9) 0.36022(9) 0.0369(3) Uani 1 d . .
H3 H 0.7206 0.3329 0.3529 0.044 Uiso 1 calc . .
C4 C 0.64409(12) 0.24594(10) 0.30902(8) 0.0401(4) Uani 1 d . .
H4 H 0.67 0.2457 0.2668 0.048 Uiso 1 calc . .
C5 C 0.57670(12) 0.19453(9) 0.31938(8) 0.0340(3) Uani 1 d . .
H5 H 0.5561 0.1591 0.2839 0.041 Uiso 1 calc . .
C6 C 0.53793(10) 0.19361(7) 0.38140(7) 0.0256(3) Uani 1 d . .
C7 C 0.66721(11) 0.36014(8) 0.47463(8) 0.0334(3) Uani 1 d . .
H7 H 0.6521 0.3469 0.5217 0.04 Uiso 1 calc . .
C8 C 0.78654(13) 0.37799(10) 0.49151(11) 0.0504(4) Uani 1 d . .
H8A H 0.8291 0.3361 0.5056 0.076 Uiso 1 calc . .
H8B H 0.8051 0.4113 0.5317 0.076 Uiso 1 calc . .
H8C H 0.8015 0.398 0.448 0.076 Uiso 1 calc . .
C9 C 0.59800(15) 0.42271(9) 0.44422(11) 0.0468(4) Uani 1 d . .
H9A H 0.6072 0.4347 0.3962 0.07 Uiso 1 calc . .
H9B H 0.6196 0.4618 0.4776 0.07 Uiso 1 calc . .
H9C H 0.5228 0.4118 0.4393 0.07 Uiso 1 calc . .
C10 C 0.46351(11) 0.13531(7) 0.38839(8) 0.0294(3) Uani 1 d . .
H10 H 0.4468 0.1402 0.4365 0.035 Uiso 1 calc . .
C11 C 0.51563(15) 0.06475(8) 0.38672(10) 0.0445(4) Uani 1 d . .
H11A H 0.5255 0.0567 0.3381 0.067 Uiso 1 calc . .
H11B H 0.4695 0.0288 0.3978 0.067 Uiso 1 calc . .
H11C H 0.5852 0.0636 0.4233 0.067 Uiso 1 calc . .
C12 C 0.35819(12) 0.13925(9) 0.32787(9) 0.0370(3) Uani 1 d . .
H12A H 0.3242 0.184 0.3301 0.056 Uiso 1 calc . .
H12B H 0.3104 0.1023 0.3347 0.056 Uiso 1 calc . .
H12C H 0.3726 0.134 0.2801 0.056 Uiso 1 calc . .
C13 C 0.75159(11) 0.23166(9) 0.59533(9) 0.0360(3) Uani 1 d . .
H13A H 0.762 0.2806 0.6076 0.054 Uiso 1 calc . .
H13B H 0.7757 0.222 0.5517 0.054 Uiso 1 calc . .
H13C H 0.793 0.2039 0.6363 0.054 Uiso 1 calc . .
C14 C 0.59943(12) 0.11418(8) 0.57645(8) 0.0335(3) Uani 1 d . .
H14A H 0.6285 0.0968 0.6263 0.05 Uiso 1 calc . .
H14B H 0.6408 0.0955 0.5448 0.05 Uiso 1 calc . .
H14C H 0.5247 0.0999 0.5581 0.05 Uiso 1 calc . .
C15 C 0.53018(14) 0.37882(9) 0.65593(10) 0.0442(4) Uani 1 d . .
H15A H 0.5963 0.3812 0.6957 0.066 Uiso 1 calc . .
H15B H 0.4793 0.413 0.6642 0.066 Uiso 1 calc . .
H15C H 0.546 0.3883 0.6093 0.066 Uiso 1 calc . .
C16 C 0.43743(13) 0.27038(10) 0.73935(8) 0.0403(4) Uani 1 d . .
H16A H 0.4152 0.2221 0.7387 0.061 Uiso 1 calc . .
H16B H 0.379 0.3002 0.7443 0.061 Uiso 1 calc . .
H16C H 0.5002 0.278 0.7808 0.061 Uiso 1 calc . .
C17 C 0.25885(10) 0.26307(7) 0.58114(6) 0.0208(2) Uani 1 d . .
C18 C 0.18082(11) 0.31501(7) 0.57362(7) 0.0238(3) Uani 1 d . .
C19 C 0.07753(11) 0.29644(8) 0.57404(8) 0.0289(3) Uani 1 d . .
H19 H 0.0245 0.3312 0.5686 0.035 Uiso 1 calc . .
C20 C 0.05047(11) 0.22869(8) 0.58220(8) 0.0311(3) Uani 1 d . .
H20 H -0.0206 0.217 0.5819 0.037 Uiso 1 calc . .
C21 C 0.12714(11) 0.17813(7) 0.59075(8) 0.0288(3) Uani 1 d . .
H21 H 0.1086 0.1317 0.597 0.035 Uiso 1 calc . .
C22 C 0.23172(10) 0.19400(7) 0.59038(7) 0.0239(3) Uani 1 d . .
C23 C 0.20797(12) 0.39039(7) 0.56817(8) 0.0294(3) Uani 1 d . .
H23 H 0.2686 0.3932 0.5453 0.035 Uiso 1 calc . .
C24 C 0.24555(13) 0.42119(8) 0.64499(9) 0.0389(3) Uani 1 d . .
H24A H 0.1869 0.4198 0.6683 0.058 Uiso 1 calc . .
H24B H 0.2677 0.469 0.6417 0.058 Uiso 1 calc . .
H24C H 0.3061 0.3945 0.6742 0.058 Uiso 1 calc . .
C25 C 0.11564(14) 0.43297(8) 0.52171(9) 0.0400(4) Uani 1 d . .
H25A H 0.0866 0.4102 0.4745 0.06 Uiso 1 calc . .
H25B H 0.1415 0.4789 0.5138 0.06 Uiso 1 calc . .
H25C H 0.0596 0.4371 0.5471 0.06 Uiso 1 calc . .
C26 C 0.31083(11) 0.13518(7) 0.59671(8) 0.0282(3) Uani 1 d . .
H26 H 0.3836 0.1556 0.6041 0.034 Uiso 1 calc . .
C27 C 0.31365(15) 0.08806(9) 0.66184(10) 0.0451(4) Uani 1 d . .
H27A H 0.328 0.1156 0.7067 0.068 Uiso 1 calc . .
H27B H 0.3702 0.0536 0.6665 0.068 Uiso 1 calc . .
H27C H 0.2446 0.0648 0.6541 0.068 Uiso 1 calc . .
C28 C 0.28541(12) 0.09305(8) 0.52613(9) 0.0358(3) Uani 1 d . .
H28A H 0.214 0.0729 0.5173 0.054 Uiso 1 calc . .
H28B H 0.3383 0.0562 0.5307 0.054 Uiso 1 calc . .
H28C H 0.2877 0.1231 0.4851 0.054 Uiso 1 calc . .
C29 C 0.21772(10) 0.33955(7) 0.37770(6) 0.0219(3) Uani 1 d . .
C30 C 0.20317(11) 0.40947(7) 0.35239(7) 0.0255(3) Uani 1 d . .
C31 C 0.10137(12) 0.43718(7) 0.32473(7) 0.0295(3) Uani 1 d . .
H31 H 0.0951 0.4835 0.3079 0.035 Uiso 1 calc . .
C32 C 0.00878(11) 0.40005(8) 0.32070(7) 0.0299(3) Uani 1 d . .
C33 C 0.02142(11) 0.33202(8) 0.34447(7) 0.0269(3) Uani 1 d . .
H33 H -0.0406 0.3056 0.3428 0.032 Uiso 1 calc . .
C34 C 0.12116(10) 0.30090(7) 0.37059(7) 0.0233(3) Uani 1 d . .
C35 C 0.29838(12) 0.45620(7) 0.36185(9) 0.0343(3) Uani 1 d . .
H35A H 0.3363 0.4447 0.3253 0.051 Uiso 1 calc . .
H35B H 0.3465 0.4501 0.411 0.051 Uiso 1 calc . .
H35C H 0.2743 0.5042 0.3554 0.051 Uiso 1 calc . .
C36 C -0.10050(13) 0.43253(10) 0.29455(9) 0.0429(4) Uani 1 d . .
H36A H -0.1244 0.4475 0.3368 0.064 Uiso 1 calc . .
H36B H -0.1511 0.3988 0.2662 0.064 Uiso 1 calc . .
H36C H -0.0969 0.4724 0.2637 0.064 Uiso 1 calc . .
C37 C 0.12597(11) 0.22675(7) 0.39383(8) 0.0279(3) Uani 1 d . .
H37A H 0.1518 0.2239 0.4472 0.042 Uiso 1 calc . .
H37B H 0.1748 0.2016 0.3718 0.042 Uiso 1 calc . .
H37C H 0.0545 0.2064 0.3776 0.042 Uiso 1 calc . .
C38 C -0.16880(15) 0.12082(12) 0.44236(10) 0.0562(5) Uani 1 d . .
H38A H -0.1903 0.0819 0.468 0.084 Uiso 1 calc . .
H38B H -0.229 0.1527 0.4261 0.084 Uiso 1 calc . .
H38C H -0.1086 0.1448 0.4755 0.084 Uiso 1 calc . .
C39 C -0.13583(13) 0.09466(9) 0.37682(9) 0.0397(4) Uani 1 d . .
H39A H -0.1178 0.1345 0.3498 0.048 Uiso 1 calc . .
H39B H -0.197 0.0704 0.3438 0.048 Uiso 1 calc . .
C40 C -0.04084(12) 0.04617(9) 0.39694(8) 0.0375(3) Uani 1 d . .
H40A H 0.0197 0.0703 0.4308 0.045 Uiso 1 calc . .
H40B H -0.0595 0.0062 0.4234 0.045 Uiso 1 calc . .
C41 C -0.00494(14) 0.02009(9) 0.33271(9) 0.0426(4) Uani 1 d . .
H41A H 0.0164 0.0601 0.3076 0.051 Uiso 1 calc . .
H41B H -0.0666 -0.0021 0.2978 0.051 Uiso 1 calc . .
C42 C 0.08663(14) -0.03060(10) 0.35115(10) 0.0462(4) Uani 1 d . .
H42A H 0.0656 -0.0708 0.3761 0.055 Uiso 1 calc . .
H42B H 0.1487 -0.0086 0.3858 0.055 Uiso 1 calc . .
C43 C 0.12045(16) -0.05571(12) 0.28533(11) 0.0580(5) Uani 1 d . .
H43A H 0.0611 -0.0805 0.2523 0.087 Uiso 1 calc . .
H43B H 0.1819 -0.0866 0.3015 0.087 Uiso 1 calc . .
H43C H 0.1403 -0.0162 0.2597 0.087 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   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 2.7074(11) . ?
K C33 3.0198(13) 2 ?
K C32 3.0710(13) 2 ?
K C34 3.1183(13) 2 ?
K C6 3.1554(13) . ?
K C1 3.1662(13) . ?
K C31 3.1782(14) 2 ?
K C5 3.1986(15) . ?
K C2 3.2255(14) . ?
K C4 3.2701(15) . ?
K C3 3.2759(15) . ?
K C30 3.3086(13) 2 ?
Si1 O 1.6282(10) . ?
Si1 N1 1.7472(11) . ?
Si1 C14 1.8588(15) . ?
Si1 C13 1.8597(14) . ?
Si2 O 1.6446(10) . ?
Si2 N2 1.7232(11) . ?
Si2 C16 1.8471(15) . ?
Si2 C15 1.8703(17) . ?
Al N3 1.7251(11) . ?
Al N2 1.8200(11) . ?
Al N1 1.8333(10) . ?
N1 C1 1.4389(16) . ?
N2 C17 1.4426(15) . ?
N3 C29 1.3646(17) . ?
C1 C6 1.4134(19) . ?
C1 C2 1.4180(19) . ?
C2 C3 1.397(2) . ?
C2 C7 1.516(2) . ?
C3 C4 1.380(2) . ?
C3 H3 0.95 . ?
C4 C5 1.377(2) . ?
C4 H4 0.95 . ?
C5 C6 1.4016(19) . ?
C5 H5 0.95 . ?
C6 C10 1.518(2) . ?
C7 C9 1.529(2) . ?
C7 C8 1.537(2) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.533(2) . ?
C10 C12 1.534(2) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C22 1.4099(19) . ?
C17 C18 1.4103(18) . ?
C18 C19 1.3931(19) . ?
C18 C23 1.5158(19) . ?
C19 C20 1.382(2) . ?
C19 H19 0.95 . ?
C20 C21 1.377(2) . ?
C20 H20 0.95 . ?
C21 C22 1.3965(18) . ?
C21 H21 0.95 . ?
C22 C26 1.5202(18) . ?
C23 C25 1.527(2) . ?
C23 C24 1.530(2) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C28 1.529(2) . ?
C26 C27 1.531(2) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.4359(18) . ?
C29 C34 1.4376(19) . ?
C29 K 3.3222(12) 2 ?
C30 C31 1.3936(19) . ?
C30 C35 1.506(2) . ?
C30 K 3.3087(13) 2 ?
C31 C32 1.388(2) . ?
C31 K 3.1782(14) 2 ?
C31 H31 0.95 . ?
C32 C33 1.391(2) . ?
C32 C36 1.5108(19) . ?
C32 K 3.0711(13) 2 ?
C33 C34 1.3950(19) . ?
C33 K 3.0198(13) 2 ?
C33 H33 0.95 . ?
C34 C37 1.5025(19) . ?
C34 K 3.1183(13) 2 ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C39 1.511(2) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 C40 1.518(2) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.507(2) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.511(2) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.514(3) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?

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 C33 167.81(4) . 2 ?
N3 K C32 154.04(4) . 2 ?
C33 K C32 26.39(4) 2 2 ?
N3 K C34 142.22(3) . 2 ?
C33 K C34 26.21(3) 2 2 ?
C32 K C34 46.59(4) 2 2 ?
N3 K C6 80.39(3) . . ?
C33 K C6 106.37(4) 2 . ?
C32 K C6 122.93(4) 2 . ?
C34 K C6 109.30(4) 2 . ?
N3 K C1 70.25(3) . . ?
C33 K C1 120.09(4) 2 . ?
C32 K C1 125.10(4) 2 . ?
C34 K C1 131.78(4) 2 . ?
C6 K C1 25.84(3) . . ?
N3 K C31 130.50(4) . 2 ?
C33 K C31 44.81(4) 2 2 ?
C32 K C31 25.59(4) 2 2 ?
C34 K C31 52.32(4) 2 2 ?
C6 K C31 148.48(4) . 2 ?
C1 K C31 145.95(4) . 2 ?
N3 K C5 105.63(4) . . ?
C33 K C5 80.91(4) 2 . ?
C32 K C5 98.74(4) 2 . ?
C34 K C5 86.94(4) 2 . ?
C6 K C5 25.48(4) . . ?
C1 K C5 44.90(3) . . ?
C31 K C5 123.77(4) 2 . ?
N3 K C2 86.52(3) . . ?
C33 K C2 105.47(4) 2 . ?
C32 K C2 102.15(4) 2 . ?
C34 K C2 126.73(4) 2 . ?
C6 K C2 44.98(4) . . ?
C1 K C2 25.61(3) . . ?
C31 K C2 120.48(4) 2 . ?
C5 K C2 51.55(4) . . ?
N3 K C4 121.46(4) . . ?
C33 K C4 68.38(4) 2 . ?
C32 K C4 79.12(4) 2 . ?
C34 K C4 84.09(4) 2 . ?
C6 K C4 44.21(4) . . ?
C1 K C4 51.72(3) . . ?
C31 K C4 104.65(4) 2 . ?
C5 K C4 24.56(4) . . ?
C2 K C4 43.82(4) . . ?
N3 K C3 111.13(4) . . ?
C33 K C3 80.74(4) 2 . ?
C32 K C3 80.91(4) 2 . ?
C34 K C3 102.40(4) 2 . ?
C6 K C3 51.27(4) . . ?
C1 K C3 44.20(3) . . ?
C31 K C3 103.46(4) 2 . ?
C5 K C3 43.18(4) . . ?
C2 K C3 24.80(4) . . ?
C4 K C3 24.34(4) . . ?
N3 K C30 118.71(3) . 2 ?
C33 K C30 51.69(4) 2 2 ?
C32 K C30 44.82(4) 2 2 ?
C34 K C30 44.29(3) 2 2 ?
C6 K C30 153.54(4) . 2 ?
C1 K C30 169.91(3) . 2 ?
C31 K C30 24.71(3) 2 2 ?
C5 K C30 130.39(4) . 2 ?
C2 K C30 145.10(3) . 2 ?
C4 K C30 119.79(4) . 2 ?
C3 K C30 125.72(4) . 2 ?
O Si1 N1 107.33(5) . . ?
O Si1 C14 107.50(7) . . ?
N1 Si1 C14 113.58(6) . . ?
O Si1 C13 108.38(7) . . ?
N1 Si1 C13 113.41(6) . . ?
C14 Si1 C13 106.40(7) . . ?
O Si2 N2 106.96(5) . . ?
O Si2 C16 108.05(7) . . ?
N2 Si2 C16 113.15(6) . . ?
O Si2 C15 105.56(7) . . ?
N2 Si2 C15 111.22(7) . . ?
C16 Si2 C15 111.45(8) . . ?
N3 Al N2 130.02(5) . . ?
N3 Al N1 120.48(5) . . ?
N2 Al N1 109.35(5) . . ?
N3 Al K 39.51(4) . . ?
N2 Al K 166.69(4) . . ?
N1 Al K 81.20(3) . . ?
Si1 O Si2 134.72(6) . . ?
C1 N1 Si1 117.08(8) . . ?
C1 N1 Al 118.40(8) . . ?
Si1 N1 Al 124.22(6) . . ?
C17 N2 Si2 122.68(8) . . ?
C17 N2 Al 119.23(8) . . ?
Si2 N2 Al 117.71(6) . . ?
C29 N3 Al 137.07(9) . . ?
C29 N3 K 106.09(7) . . ?
Al N3 K 116.57(5) . . ?
C6 C1 C2 119.18(12) . . ?
C6 C1 N1 120.83(11) . . ?
C2 C1 N1 119.98(12) . . ?
C6 C1 K 76.66(7) . . ?
C2 C1 K 79.53(7) . . ?
N1 C1 K 113.37(7) . . ?
C3 C2 C1 119.01(14) . . ?
C3 C2 C7 118.96(13) . . ?
C1 C2 C7 121.98(12) . . ?
C3 C2 K 79.61(8) . . ?
C1 C2 K 74.85(7) . . ?
C7 C2 K 113.72(9) . . ?
C4 C3 C2 121.60(14) . . ?
C4 C3 K 77.60(9) . . ?
C2 C3 K 75.58(8) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
K C3 H3 118.4 . . ?
C5 C4 C3 119.65(13) . . ?
C5 C4 K 74.82(8) . . ?
C3 C4 K 78.07(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
K C4 H4 117.8 . . ?
C4 C5 C6 121.13(14) . . ?
C4 C5 K 80.63(9) . . ?
C6 C5 K 75.54(8) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
K C5 H5 114.8 . . ?
C5 C6 C1 119.43(13) . . ?
C5 C6 C10 117.77(13) . . ?
C1 C6 C10 122.80(12) . . ?
C5 C6 K 78.98(8) . . ?
C1 C6 K 77.50(7) . . ?
C10 C6 K 112.97(8) . . ?
C2 C7 C9 110.09(13) . . ?
C2 C7 C8 112.58(14) . . ?
C9 C7 C8 110.95(14) . . ?
C2 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 111.64(12) . . ?
C6 C10 C12 111.00(12) . . ?
C11 C10 C12 109.84(12) . . ?
C6 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.70(12) . . ?
C22 C17 N2 120.07(11) . . ?
C18 C17 N2 120.20(12) . . ?
C19 C18 C17 118.88(13) . . ?
C19 C18 C23 119.55(12) . . ?
C17 C18 C23 121.53(12) . . ?
C20 C19 C18 121.50(13) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 119.60(13) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.13(13) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 119.18(12) . . ?
C21 C22 C26 118.22(12) . . ?
C17 C22 C26 122.54(11) . . ?
C18 C23 C25 113.65(13) . . ?
C18 C23 C24 109.42(12) . . ?
C25 C23 C24 109.75(12) . . ?
C18 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 110.59(11) . . ?
C22 C26 C27 112.37(12) . . ?
C28 C26 C27 109.95(13) . . ?
C22 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 121.60(12) . . ?
N3 C29 C34 122.95(12) . . ?
C30 C29 C34 115.44(12) . . ?
N3 C29 K 121.76(8) . 2 ?
C30 C29 K 76.97(7) . 2 ?
C34 C29 K 69.28(7) . 2 ?
N3 C29 K 50.89(6) . . ?
C30 C29 K 89.39(8) . . ?
C34 C29 K 131.69(8) . . ?
K C29 K 78.00(3) 2 . ?
C31 C30 C29 121.14(13) . . ?
C31 C30 C35 118.61(13) . . ?
C29 C30 C35 120.01(12) . . ?
C31 C30 K 72.40(8) . 2 ?
C29 C30 K 78.02(7) . 2 ?
C35 C30 K 126.11(9) . 2 ?
C32 C31 C30 122.81(13) . . ?
C32 C31 K 72.89(8) . 2 ?
C30 C31 K 82.90(8) . 2 ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
K C31 H31 115.9 2 . ?
C31 C32 C33 116.80(12) . . ?
C31 C32 C36 121.76(14) . . ?
C33 C32 C36 121.40(14) . . ?
C31 C32 K 81.52(8) . 2 ?
C33 C32 K 74.75(8) . 2 ?
C36 C32 K 115.00(9) . 2 ?
C32 C33 C34 122.93(13) . . ?
C32 C33 K 78.86(8) . 2 ?
C34 C33 K 80.84(7) . 2 ?
C32 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
K C33 H33 111.7 2 . ?
C33 C34 C29 120.79(13) . . ?
C33 C34 C37 118.72(12) . . ?
C29 C34 C37 120.46(12) . . ?
C33 C34 K 72.95(7) . 2 ?
C29 C34 K 85.18(7) . 2 ?
C37 C34 K 114.25(8) . 2 ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C38 C39 C40 113.22(14) . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 114.45(13) . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 C42 115.37(14) . . ?
C40 C41 H41A 108.4 . . ?
C42 C41 H41A 108.4 . . ?
C40 C41 H41B 108.4 . . ?
C42 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 C43 113.89(14) . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1967764'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_date             2019-10-22T10:24:35-00:00
_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         'C76 H114 Al2 K2 N6 O6 Si4'
_chemical_formula_sum            'C76 H114 Al2 K2 N6 O6 Si4'
_chemical_formula_weight         1452.25

#----------------------------------------------------------------------------#
#                   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                   10.22272(6)
_cell_length_b                   26.48398(15)
_cell_length_c                   15.22743(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.9074(5)
_cell_angle_gamma                90
_cell_volume                     4113.07(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    17361
_cell_measurement_theta_min      4.329
_cell_measurement_theta_max      73.417
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.083
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 4 4 0.164
1 15 5 0.0893
0 -15 -5 0.0812
-3 -14 4 0.1479
-6 -6 -1 0.164
-6 2 -4 0.1657
-1 14 -6 0.1102
0 14 -6 0.1098
6 2 2 0.159
1 -13 6 0.1364
5 7 -5 0.1636
0 -1 -10 0.057
-3 -5 -8 0.0691
2 -7 -9 0.0494
0 -9 -9 0.0295
-5 -10 -3 0.1355
-5 8 5 0.148
6 -3 -4 0.137
-1 -15 -4 0.0878
-6 -9 0 0.1598
6 5 -1 0.1651
6 -3 1 0.1665
3 -14 2 0.1485
3 -5 8 0.1424
2 3 9 0.0985
0 1 10 0.1026
-4 -4 8 0.1491
0 9 9 0.053
-1 8 9 0.0594
1 17 0 0.1028
-2 -7 -9 0.0467
-1 -6 -9 0.0277
0 -7 -9 0.0235
-1 -17 0 0.1191


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

_exptl_absorpt_coefficient_mu    2.183
_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  0.405
_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      0.0269774
_diffrn_orient_matrix_ub_12      -0.0173448
_diffrn_orient_matrix_ub_13      0.0961181
_diffrn_orient_matrix_ub_21      -0.0655586
_diffrn_orient_matrix_ub_22      0.0483641
_diffrn_orient_matrix_ub_23      0.0321265
_diffrn_orient_matrix_ub_31      -0.1333457
_diffrn_orient_matrix_ub_32      -0.027268
_diffrn_orient_matrix_ub_33      -0.0041952
_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  0.0212
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_number            28829
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.335
_diffrn_reflns_theta_max         73.4097
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.9942
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_number_total             8233
_reflns_number_gt                7685
_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)+(0.0328P)²+1.8119P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8233
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.029
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.04

#----------------------------------------------------------------------------#
#                   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 0.58832(3) 0.02595(2) 0.87210(2) 0.02437(7) Uani 1 d . .
Si1 Si 0.26570(3) -0.10838(2) 0.63721(2) 0.01701(7) Uani 1 d . .
Si2 Si 0.44175(3) -0.20026(2) 0.65961(2) 0.01785(8) Uani 1 d . .
Al Al 0.43992(3) -0.11627(2) 0.80664(2) 0.01434(8) Uani 1 d . .
O1 O 0.34490(9) -0.15893(3) 0.60834(6) 0.02185(18) Uani 1 d . .
O2 O 0.57274(8) -0.07662(3) 0.85573(5) 0.01759(17) Uani 1 d . .
O3 O 0.56600(9) -0.05258(3) 0.99818(6) 0.02315(19) Uani 1 d . .
N1 N 0.36136(10) -0.07717(4) 0.71753(7) 0.01692(19) Uani 1 d . .
N2 N 0.45957(9) -0.18126(4) 0.76907(6) 0.01546(19) Uani 1 d . .
N3 N 0.41391(10) -0.10834(4) 0.92858(7) 0.0172(2) Uani 1 d . .
C1 C 0.41238(12) -0.02765(4) 0.70277(8) 0.0186(2) Uani 1 d . .
C2 C 0.53967(13) -0.02145(5) 0.67209(8) 0.0207(2) Uani 1 d . .
C3 C 0.58875(14) 0.02712(5) 0.66006(9) 0.0261(3) Uani 1 d . .
H3 H 0.6743 0.031 0.6402 0.031 Uiso 1 calc . .
C4 C 0.51591(15) 0.06968(5) 0.67632(9) 0.0295(3) Uani 1 d . .
H4 H 0.5509 0.1024 0.6678 0.035 Uiso 1 calc . .
C5 C 0.39158(15) 0.06389(5) 0.70513(9) 0.0287(3) Uani 1 d . .
H5 H 0.3411 0.0931 0.7158 0.034 Uiso 1 calc . .
C6 C 0.33770(13) 0.01606(5) 0.71911(8) 0.0229(3) Uani 1 d . .
C7 C 0.62337(13) -0.06583(5) 0.64695(9) 0.0238(3) Uani 1 d . .
H7 H 0.5824 -0.0972 0.6693 0.029 Uiso 1 calc . .
C8 C 0.76400(14) -0.06346(7) 0.68767(12) 0.0385(4) Uani 1 d . .
H8A H 0.8098 -0.035 0.6623 0.058 Uiso 1 calc . .
H8B H 0.8095 -0.095 0.6754 0.058 Uiso 1 calc . .
H8C H 0.7629 -0.0588 0.7515 0.058 Uiso 1 calc . .
C9 C 0.62154(18) -0.07016(6) 0.54641(10) 0.0385(4) Uani 1 d . .
H9A H 0.5317 -0.0765 0.5223 0.058 Uiso 1 calc . .
H9B H 0.6781 -0.0982 0.5307 0.058 Uiso 1 calc . .
H9C H 0.6537 -0.0386 0.522 0.058 Uiso 1 calc . .
C10 C 0.19993(14) 0.01350(5) 0.74995(10) 0.0280(3) Uani 1 d . .
H10 H 0.1809 -0.0224 0.7646 0.034 Uiso 1 calc . .
C11 C 0.09789(17) 0.03073(7) 0.67735(13) 0.0448(4) Uani 1 d . .
H11A H 0.1153 0.0658 0.6614 0.067 Uiso 1 calc . .
H11B H 0.0099 0.0282 0.6988 0.067 Uiso 1 calc . .
H11C H 0.1033 0.0091 0.6255 0.067 Uiso 1 calc . .
C12 C 0.18524(16) 0.04540(6) 0.83268(11) 0.0348(3) Uani 1 d . .
H12A H 0.2543 0.0363 0.8777 0.052 Uiso 1 calc . .
H12B H 0.0992 0.039 0.8552 0.052 Uiso 1 calc . .
H12C H 0.1928 0.0813 0.818 0.052 Uiso 1 calc . .
C13 C 0.23131(16) -0.07085(5) 0.53499(9) 0.0303(3) Uani 1 d . .
H13A H 0.2969 -0.044 0.5322 0.045 Uiso 1 calc . .
H13B H 0.1437 -0.0558 0.5353 0.045 Uiso 1 calc . .
H13C H 0.2352 -0.0929 0.4836 0.045 Uiso 1 calc . .
C14 C 0.11129(13) -0.13006(6) 0.68324(10) 0.0305(3) Uani 1 d . .
H14A H 0.0592 -0.1494 0.6384 0.046 Uiso 1 calc . .
H14B H 0.0609 -0.1007 0.7009 0.046 Uiso 1 calc . .
H14C H 0.1325 -0.1515 0.7347 0.046 Uiso 1 calc . .
C15 C 0.59671(14) -0.20235(6) 0.60200(9) 0.0298(3) Uani 1 d . .
H15A H 0.5763 -0.2001 0.5383 0.045 Uiso 1 calc . .
H15B H 0.6426 -0.2341 0.616 0.045 Uiso 1 calc . .
H15C H 0.6528 -0.1739 0.6214 0.045 Uiso 1 calc . .
C16 C 0.36932(15) -0.26443(5) 0.64344(9) 0.0293(3) Uani 1 d . .
H16A H 0.2741 -0.2625 0.6469 0.044 Uiso 1 calc . .
H16B H 0.4067 -0.2871 0.6894 0.044 Uiso 1 calc . .
H16C H 0.3891 -0.2774 0.5855 0.044 Uiso 1 calc . .
C17 C 0.50661(12) -0.21867(4) 0.83270(8) 0.0165(2) Uani 1 d . .
C18 C 0.64190(12) -0.22268(5) 0.85868(8) 0.0195(2) Uani 1 d . .
C19 C 0.68273(13) -0.25871(5) 0.92164(9) 0.0252(3) Uani 1 d . .
H19 H 0.7735 -0.2616 0.939 0.03 Uiso 1 calc . .
C20 C 0.59517(15) -0.29018(5) 0.95934(9) 0.0294(3) Uani 1 d . .
H20 H 0.6251 -0.3141 1.0027 0.035 Uiso 1 calc . .
C21 C 0.46295(14) -0.28665(5) 0.93330(9) 0.0269(3) Uani 1 d . .
H21 H 0.4026 -0.3085 0.9592 0.032 Uiso 1 calc . .
C22 C 0.41659(12) -0.25176(5) 0.86991(8) 0.0198(2) Uani 1 d . .
C23 C 0.74593(12) -0.18966(5) 0.82091(9) 0.0239(3) Uani 1 d . .
H23 H 0.7012 -0.1662 0.7771 0.029 Uiso 1 calc . .
C24 C 0.82008(14) -0.15767(6) 0.89227(11) 0.0320(3) Uani 1 d . .
H24A H 0.7577 -0.1365 0.9217 0.048 Uiso 1 calc . .
H24B H 0.8839 -0.1361 0.8651 0.048 Uiso 1 calc . .
H24C H 0.8659 -0.18 0.9355 0.048 Uiso 1 calc . .
C25 C 0.84330(14) -0.22200(6) 0.77283(11) 0.0324(3) Uani 1 d . .
H25A H 0.8902 -0.2447 0.815 0.049 Uiso 1 calc . .
H25B H 0.9063 -0.2 0.7459 0.049 Uiso 1 calc . .
H25C H 0.7955 -0.242 0.727 0.049 Uiso 1 calc . .
C26 C 0.27012(12) -0.24974(5) 0.84420(8) 0.0215(2) Uani 1 d . .
H26 H 0.2585 -0.2327 0.7856 0.026 Uiso 1 calc . .
C27 C 0.19878(13) -0.21803(6) 0.90957(10) 0.0290(3) Uani 1 d . .
H27A H 0.2186 -0.2311 0.9692 0.044 Uiso 1 calc . .
H27B H 0.1041 -0.2198 0.8949 0.044 Uiso 1 calc . .
H27C H 0.2279 -0.1828 0.9066 0.044 Uiso 1 calc . .
C28 C 0.20790(15) -0.30234(5) 0.83434(11) 0.0320(3) Uani 1 d . .
H28A H 0.2585 -0.323 0.7954 0.048 Uiso 1 calc . .
H28B H 0.1175 -0.2991 0.809 0.048 Uiso 1 calc . .
H28C H 0.2079 -0.3185 0.8922 0.048 Uiso 1 calc . .
C29 C 0.52153(12) -0.07783(4) 0.93472(8) 0.0173(2) Uani 1 d . .
C30 C 0.34664(12) -0.11735(4) 1.00598(8) 0.0177(2) Uani 1 d . .
C31 C 0.40924(12) -0.14350(4) 1.07742(8) 0.0196(2) Uani 1 d . .
C32 C 0.34250(13) -0.14996(5) 1.15366(8) 0.0229(3) Uani 1 d . .
H32 H 0.3854 -0.167 1.2024 0.028 Uiso 1 calc . .
C33 C 0.21549(14) -0.13238(5) 1.16081(9) 0.0258(3) Uani 1 d . .
C34 C 0.15420(13) -0.10826(5) 1.08829(9) 0.0256(3) Uani 1 d . .
H34 H 0.0665 -0.0969 1.0913 0.031 Uiso 1 calc . .
C35 C 0.21755(13) -0.10020(5) 1.01101(8) 0.0216(2) Uani 1 d . .
C36 C 0.54485(13) -0.16497(5) 1.07314(9) 0.0253(3) Uani 1 d . .
H36A H 0.6093 -0.1375 1.0777 0.038 Uiso 1 calc . .
H36B H 0.5511 -0.1827 1.0171 0.038 Uiso 1 calc . .
H36C H 0.5626 -0.1887 1.1219 0.038 Uiso 1 calc . .
C37 C 0.14710(16) -0.13976(6) 1.24485(10) 0.0358(3) Uani 1 d . .
H37A H 0.0563 -0.1279 1.2362 0.054 Uiso 1 calc . .
H37B H 0.1929 -0.1204 1.2925 0.054 Uiso 1 calc . .
H37C H 0.1478 -0.1757 1.2604 0.054 Uiso 1 calc . .
C38 C 0.14728(14) -0.07394(6) 0.93393(10) 0.0310(3) Uani 1 d . .
H38A H 0.0626 -0.0613 0.9511 0.047 Uiso 1 calc . .
H38B H 0.1329 -0.0978 0.8851 0.047 Uiso 1 calc . .
H38C H 0.2005 -0.0456 0.9154 0.047 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 O3 2.7043(10) 3_657 ?
K O2 2.7317(9) . ?
K O3 2.8502(10) . ?
K C29 3.0032(12) . ?
K C30 3.0950(12) 3_657 ?
K C31 3.2065(12) 3_657 ?
K C3 3.2292(13) . ?
K C4 3.2366(14) . ?
K C35 3.2390(13) 3_657 ?
K C5 3.2897(14) . ?
K C2 3.3004(12) . ?
K C6 3.3536(13) . ?
Si1 O1 1.6400(9) . ?
Si1 N1 1.7241(10) . ?
Si1 C13 1.8602(14) . ?
Si1 C14 1.8610(14) . ?
Si2 O1 1.6378(9) . ?
Si2 N2 1.7387(10) . ?
Si2 C15 1.8632(14) . ?
Si2 C16 1.8634(14) . ?
Al N2 1.8292(10) . ?
Al O2 1.8348(9) . ?
Al N1 1.8466(10) . ?
Al N3 1.9052(11) . ?
Al C29 2.3052(12) . ?
O2 C29 1.3444(14) . ?
O3 C29 1.2361(15) . ?
O3 K 2.7042(10) 3_657 ?
N1 C1 1.4348(15) . ?
N2 C17 1.4450(15) . ?
N3 C29 1.3631(16) . ?
N3 C30 1.4245(15) . ?
C1 C6 1.4180(17) . ?
C1 C2 1.4217(18) . ?
C2 C3 1.3973(18) . ?
C2 C7 1.5182(18) . ?
C3 C4 1.382(2) . ?
C3 H3 0.95 . ?
C4 C5 1.381(2) . ?
C4 H4 0.95 . ?
C5 C6 1.4033(18) . ?
C5 H5 0.95 . ?
C6 C10 1.5162(19) . ?
C7 C8 1.5276(19) . ?
C7 C9 1.5340(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 1.533(2) . ?
C10 C11 1.537(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 1.4163(17) . ?
C17 C22 1.4167(17) . ?
C18 C19 1.3963(18) . ?
C18 C23 1.5197(18) . ?
C19 C20 1.377(2) . ?
C19 H19 0.95 . ?
C20 C21 1.386(2) . ?
C20 H20 0.95 . ?
C21 C22 1.3957(18) . ?
C21 H21 0.95 . ?
C22 C26 1.5225(17) . ?
C23 C25 1.5362(18) . ?
C23 C24 1.5366(18) . ?
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 1.5254(19) . ?
C26 C28 1.5347(17) . ?
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 K 3.5003(12) 3_657 ?
C30 C35 1.4026(18) . ?
C30 C31 1.4065(17) . ?
C30 K 3.0950(12) 3_657 ?
C31 C32 1.3966(18) . ?
C31 C36 1.5039(18) . ?
C31 K 3.2063(12) 3_657 ?
C32 C33 1.391(2) . ?
C32 K 3.3878(13) 3_657 ?
C32 H32 0.95 . ?
C33 C34 1.388(2) . ?
C33 C37 1.5122(18) . ?
C33 K 3.5149(13) 3_657 ?
C34 C35 1.3978(18) . ?
C34 K 3.4390(14) 3_657 ?
C34 H34 0.95 . ?
C35 C38 1.5041(18) . ?
C35 K 3.2390(13) 3_657 ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 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
O3 K O2 107.02(3) 3_657 . ?
O3 K O3 67.71(3) 3_657 . ?
O2 K O3 47.85(2) . . ?
O3 K C29 81.38(3) 3_657 . ?
O2 K C29 26.58(3) . . ?
O3 K C29 24.20(3) . . ?
O3 K C30 58.00(3) 3_657 3_657 ?
O2 K C30 147.27(3) . 3_657 ?
O3 K C30 100.98(3) . 3_657 ?
C29 K C30 124.72(3) . 3_657 ?
O3 K C31 64.35(3) 3_657 3_657 ?
O2 K C31 170.72(3) . 3_657 ?
O3 K C31 123.14(3) . 3_657 ?
C29 K C31 144.17(3) . 3_657 ?
C30 K C31 25.72(3) 3_657 3_657 ?
O3 K C3 140.22(3) 3_657 . ?
O2 K C3 85.55(3) . . ?
O3 K C3 133.32(3) . . ?
C29 K C3 110.00(3) . . ?
C30 K C3 125.27(3) 3_657 . ?
C31 K C3 103.29(3) 3_657 . ?
O3 K C4 118.12(4) 3_657 . ?
O2 K C4 105.28(3) . . ?
O3 K C4 149.06(3) . . ?
C29 K C4 125.25(3) . . ?
C30 K C4 107.40(3) 3_657 . ?
C31 K C4 82.59(3) 3_657 . ?
C3 K C4 24.69(4) . . ?
O3 K C35 78.83(3) 3_657 3_657 ?
O2 K C35 133.12(3) . 3_657 ?
O3 K C35 98.45(3) . 3_657 ?
C29 K C35 121.68(3) . 3_657 ?
C30 K C35 25.46(3) 3_657 3_657 ?
C31 K C35 44.31(3) 3_657 3_657 ?
C3 K C35 120.07(3) . 3_657 ?
C4 K C35 112.46(3) . 3_657 ?
O3 K C5 97.39(3) 3_657 . ?
O2 K C5 101.80(3) . . ?
O3 K C5 132.12(3) . . ?
C29 K C5 112.62(3) . . ?
C30 K C5 108.65(3) 3_657 . ?
C31 K C5 83.29(3) 3_657 . ?
C3 K C5 42.84(4) . . ?
C4 K C5 24.42(4) . . ?
C35 K C5 123.97(3) 3_657 . ?
O3 K C2 135.61(3) 3_657 . ?
O2 K C2 62.18(3) . . ?
O3 K C2 109.27(3) . . ?
C29 K C2 85.51(3) . . ?
C30 K C2 149.74(3) 3_657 . ?
C31 K C2 126.07(3) 3_657 . ?
C3 K C2 24.68(3) . . ?
C4 K C2 43.57(3) . . ?
C35 K C2 141.83(3) 3_657 . ?
C5 K C2 50.00(3) . . ?
O3 K C6 94.11(3) 3_657 . ?
O2 K C6 79.74(3) . . ?
O3 K C6 108.57(3) . . ?
C29 K C6 88.26(3) . . ?
C30 K C6 126.91(3) 3_657 . ?
C31 K C6 103.62(3) 3_657 . ?
C3 K C6 50.15(4) . . ?
C4 K C6 43.29(3) . . ?
C35 K C6 147.10(3) 3_657 . ?
C5 K C6 24.37(3) . . ?
C2 K C6 43.05(3) . . ?
O1 Si1 N1 108.37(5) . . ?
O1 Si1 C13 106.29(6) . . ?
N1 Si1 C13 113.77(6) . . ?
O1 Si1 C14 107.22(6) . . ?
N1 Si1 C14 109.60(6) . . ?
C13 Si1 C14 111.30(7) . . ?
O1 Si2 N2 106.50(5) . . ?
O1 Si2 C15 107.53(6) . . ?
N2 Si2 C15 115.03(6) . . ?
O1 Si2 C16 108.95(6) . . ?
N2 Si2 C16 113.91(6) . . ?
C15 Si2 C16 104.69(7) . . ?
N2 Al O2 124.89(4) . . ?
N2 Al N1 110.45(5) . . ?
O2 Al N1 104.55(4) . . ?
N2 Al N3 115.72(5) . . ?
O2 Al N3 71.85(4) . . ?
N1 Al N3 124.87(5) . . ?
N2 Al C29 129.72(4) . . ?
O2 Al C29 35.66(4) . . ?
N1 Al C29 119.22(5) . . ?
N3 Al C29 36.23(4) . . ?
Si2 O1 Si1 135.33(6) . . ?
C29 O2 Al 91.63(7) . . ?
C29 O2 K 88.04(6) . . ?
Al O2 K 130.03(4) . . ?
C29 O3 K 120.69(8) . 3_657 ?
C29 O3 K 84.85(7) . . ?
K O3 K 112.29(3) 3_657 . ?
C1 N1 Si1 121.45(8) . . ?
C1 N1 Al 118.89(8) . . ?
Si1 N1 Al 116.72(6) . . ?
C17 N2 Si2 116.92(8) . . ?
C17 N2 Al 118.30(7) . . ?
Si2 N2 Al 124.44(6) . . ?
C29 N3 C30 118.38(10) . . ?
C29 N3 Al 88.08(7) . . ?
C30 N3 Al 153.54(8) . . ?
C6 C1 C2 118.63(11) . . ?
C6 C1 N1 120.86(11) . . ?
C2 C1 N1 120.51(11) . . ?
C6 C1 K 77.69(7) . . ?
C2 C1 K 75.47(7) . . ?
N1 C1 K 116.60(7) . . ?
C3 C2 C1 119.62(12) . . ?
C3 C2 C7 117.78(12) . . ?
C1 C2 C7 122.52(11) . . ?
C3 C2 K 74.81(7) . . ?
C1 C2 K 79.89(7) . . ?
C7 C2 K 118.37(8) . . ?
C4 C3 C2 121.62(13) . . ?
C4 C3 K 77.95(8) . . ?
C2 C3 K 80.51(7) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
K C3 H3 112.5 . . ?
C5 C4 C3 119.02(12) . . ?
C5 C4 K 79.94(8) . . ?
C3 C4 K 77.36(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
K C4 H4 112.8 . . ?
C4 C5 C6 121.84(13) . . ?
C4 C5 K 75.64(8) . . ?
C6 C5 K 80.37(8) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
K C5 H5 115.3 . . ?
C5 C6 C1 119.26(13) . . ?
C5 C6 C10 118.02(12) . . ?
C1 C6 C10 122.72(12) . . ?
C5 C6 K 75.27(8) . . ?
C1 C6 K 77.92(7) . . ?
C10 C6 K 118.04(8) . . ?
C2 C7 C8 113.38(12) . . ?
C2 C7 C9 109.93(11) . . ?
C8 C7 C9 110.81(13) . . ?
C2 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
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 112.03(12) . . ?
C6 C10 C11 111.30(13) . . ?
C12 C10 C11 109.15(12) . . ?
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 119.37(11) . . ?
C18 C17 N2 120.84(11) . . ?
C22 C17 N2 119.78(10) . . ?
C19 C18 C17 118.92(12) . . ?
C19 C18 C23 117.96(11) . . ?
C17 C18 C23 123.12(11) . . ?
C20 C19 C18 121.84(12) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.29(12) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 121.41(13) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 119.14(12) . . ?
C21 C22 C26 118.87(11) . . ?
C17 C22 C26 121.98(11) . . ?
C18 C23 C25 110.64(11) . . ?
C18 C23 C24 111.96(11) . . ?
C25 C23 C24 109.88(11) . . ?
C18 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
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 110.93(11) . . ?
C22 C26 C28 112.77(11) . . ?
C27 C26 C28 110.50(11) . . ?
C22 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
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 . . ?
O3 C29 O2 122.79(11) . . ?
O3 C29 N3 128.79(11) . . ?
O2 C29 N3 108.33(10) . . ?
O3 C29 Al 173.19(9) . . ?
O2 C29 Al 52.71(5) . . ?
N3 C29 Al 55.69(6) . . ?
O3 C29 K 70.95(7) . . ?
O2 C29 K 65.38(6) . . ?
N3 C29 K 136.11(8) . . ?
Al C29 K 102.27(4) . . ?
O3 C29 K 41.63(6) . 3_657 ?
O2 C29 K 155.41(8) . 3_657 ?
N3 C29 K 89.24(7) . 3_657 ?
Al C29 K 140.00(5) . 3_657 ?
K C29 K 90.03(3) . 3_657 ?
C35 C30 C31 119.83(11) . . ?
C35 C30 N3 120.00(11) . . ?
C31 C30 N3 120.17(11) . . ?
C35 C30 K 83.02(7) . 3_657 ?
C31 C30 K 81.57(7) . 3_657 ?
N3 C30 K 105.63(7) . 3_657 ?
C32 C31 C30 118.75(12) . . ?
C32 C31 C36 119.59(11) . . ?
C30 C31 C36 121.66(11) . . ?
C32 C31 K 85.17(7) . 3_657 ?
C30 C31 K 72.71(7) . 3_657 ?
C36 C31 K 112.67(8) . 3_657 ?
C33 C32 C31 122.39(12) . . ?
C33 C32 K 83.56(8) . 3_657 ?
C31 C32 K 70.57(7) . 3_657 ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
K C32 H32 117.5 3_657 . ?
C34 C33 C32 117.72(12) . . ?
C34 C33 C37 121.54(13) . . ?
C32 C33 C37 120.73(13) . . ?
C34 C33 K 75.44(8) . 3_657 ?
C32 C33 K 73.29(7) . 3_657 ?
C37 C33 K 121.70(9) . 3_657 ?
C33 C34 C35 122.03(12) . . ?
C33 C34 K 81.58(8) . 3_657 ?
C35 C34 K 69.99(7) . 3_657 ?
C33 C34 H34 119 . . ?
C35 C34 H34 119 . . ?
K C34 H34 120.3 3_657 . ?
C34 C35 C30 119.22(12) . . ?
C34 C35 C38 120.24(12) . . ?
C30 C35 C38 120.54(12) . . ?
C34 C35 K 86.09(8) . 3_657 ?
C30 C35 K 71.52(7) . 3_657 ?
C38 C35 K 112.98(9) . 3_657 ?
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 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

