# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_K(1-Te-THF)
_database_code_depnum_ccdc_archive 'CCDC 2038728'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-02-17 downloaded from the CCDC.
;

_audit_creation_date             2020-01-07T16:39:12-00:00
_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         'C32 H54 Al K N2 O2 Si2 Te, C4 H8 O'
_chemical_formula_sum            'C36 H62 Al K N2 O3 Si2 Te'
_chemical_formula_weight         820.73

#----------------------------------------------------------------------------#
#                   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                   15.2809(2)
_cell_length_b                   13.31491(14)
_cell_length_c                   20.2359(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.7748(13)
_cell_angle_gamma                90
_cell_volume                     4112.43(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    26620
_cell_measurement_theta_min      3.967
_cell_measurement_theta_max      73.443
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.057
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 0 -1 0.0344
0 8 3 0.1225
10 0 1 0.0269
1 -9 -2 0.1035
3 8 -2 0.1265
-8 0 9 0.024
-10 0 3 0.0217
10 0 -3 0.0291
9 0 5 0.0209
9 0 5 0.021
-6 1 -10 0.0494
-6 -1 -10 0.0441
6 1 10 0.0231
6 -1 10 0.0266
-2 1 -13 0.057
-1 -1 -13 0.0457
-2 8 -4 0.1336
6 1 -11 0.0444
6 -1 -11 0.0434
8 0 -8 0.0332
3 0 13 0.0231
3 -4 10 0.0607


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

_exptl_absorpt_coefficient_mu    7.618
_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  0.402
_exptl_absorpt_correction_T_max  0.882

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.00(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      0.0948147
_diffrn_orient_matrix_ub_12      0.0246523
_diffrn_orient_matrix_ub_13      -0.01698
_diffrn_orient_matrix_ub_21      0.0309835
_diffrn_orient_matrix_ub_22      -0.0203608
_diffrn_orient_matrix_ub_23      0.0723404
_diffrn_orient_matrix_ub_31      0.0153355
_diffrn_orient_matrix_ub_32      -0.1112055
_diffrn_orient_matrix_ub_33      -0.0169881
_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  0.0388
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_number            57410
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.5432
_diffrn_reflns_theta_max         73.7897
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.9925
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_number_total             8269
_reflns_number_gt                7737
_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)+(0.0552P)²+3.6650P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8269
_refine_ls_number_parameters     421
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   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'
Te Te -0.1759 6.3531 '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
Te Te 0.69248(2) 0.75975(2) 0.22312(2) 0.02253(6) Uani 1 d . .
K K 0.72899(3) 0.49549(4) 0.20780(3) 0.02827(12) Uani 1 d . .
Si1 Si 0.43110(4) 0.82823(5) 0.38399(3) 0.02170(13) Uani 1 d . .
Si2 Si 0.38279(4) 0.63756(5) 0.30847(4) 0.02696(15) Uani 1 d . .
Al Al 0.54243(5) 0.76394(5) 0.26759(3) 0.01902(14) Uani 1 d . .
O1 O 0.36990(12) 0.75137(13) 0.33784(10) 0.0265(4) Uani 1 d . .
N1 N 0.52633(12) 0.84222(15) 0.34255(10) 0.0203(4) Uani 1 d . .
N2 N 0.48318(13) 0.64110(15) 0.27340(10) 0.0213(4) Uani 1 d . .
C1 C 0.58718(15) 0.91666(18) 0.36882(11) 0.0216(4) Uani 1 d . .
C2 C 0.57685(16) 1.01917(19) 0.35007(12) 0.0246(5) Uani 1 d . .
C3 C 0.63126(17) 1.09250(19) 0.37994(13) 0.0273(5) Uani 1 d . .
H3 H 0.623 1.1609 0.3677 0.033 Uiso 1 calc . .
C4 C 0.69643(18) 1.0681(2) 0.42657(13) 0.0308(5) Uani 1 d . .
H4 H 0.732 1.1189 0.4471 0.037 Uiso 1 calc . .
C5 C 0.70906(18) 0.9682(2) 0.44286(12) 0.0298(5) Uani 1 d . .
H5 H 0.7549 0.951 0.4742 0.036 Uiso 1 calc . .
C6 C 0.65674(16) 0.89148(19) 0.41488(12) 0.0248(5) Uani 1 d . .
C7 C 0.51326(17) 1.05164(19) 0.29446(14) 0.0296(5) Uani 1 d . .
H7 H 0.4706 0.9957 0.2857 0.035 Uiso 1 calc . .
C8 C 0.46110(19) 1.1468(2) 0.31015(18) 0.0401(7) Uani 1 d . .
H8A H 0.4297 1.1362 0.3507 0.06 Uiso 1 calc . .
H8B H 0.4189 1.1612 0.2734 0.06 Uiso 1 calc . .
H8C H 0.5014 1.2036 0.3164 0.06 Uiso 1 calc . .
C9 C 0.56470(19) 1.0673(2) 0.23193(14) 0.0349(6) Uani 1 d . .
H9A H 0.6081 1.1207 0.2398 0.052 Uiso 1 calc . .
H9B H 0.5242 1.0863 0.195 0.052 Uiso 1 calc . .
H9C H 0.5947 1.0048 0.221 0.052 Uiso 1 calc . .
C10 C 0.68035(18) 0.7839(2) 0.43570(13) 0.0287(5) Uani 1 d . .
H10 H 0.639 0.7369 0.4116 0.034 Uiso 1 calc . .
C11 C 0.6729(2) 0.7678(2) 0.51037(15) 0.0375(6) Uani 1 d . .
H11A H 0.6806 0.6963 0.5208 0.056 Uiso 1 calc . .
H11B H 0.615 0.7898 0.5234 0.056 Uiso 1 calc . .
H11C H 0.7183 0.8068 0.5346 0.056 Uiso 1 calc . .
C12 C 0.7737(2) 0.7589(2) 0.41679(16) 0.0337(6) Uani 1 d . .
H12A H 0.8147 0.8075 0.4374 0.051 Uiso 1 calc . .
H12B H 0.777 0.762 0.3686 0.051 Uiso 1 calc . .
H12C H 0.7891 0.6911 0.4323 0.051 Uiso 1 calc . .
C13 C 0.44767(18) 0.7737(2) 0.46819(13) 0.0320(6) Uani 1 d . .
H13A H 0.391 0.7527 0.4843 0.048 Uiso 1 calc . .
H13B H 0.4741 0.8242 0.4982 0.048 Uiso 1 calc . .
H13C H 0.4866 0.7153 0.4665 0.048 Uiso 1 calc . .
C14 C 0.36449(18) 0.9441(2) 0.39314(14) 0.0321(6) Uani 1 d . .
H14A H 0.347 0.9705 0.3493 0.048 Uiso 1 calc . .
H14B H 0.3994 0.9947 0.4178 0.048 Uiso 1 calc . .
H14C H 0.3121 0.9282 0.4172 0.048 Uiso 1 calc . .
C15 C 0.3702(2) 0.5451(2) 0.37666(17) 0.0405(7) Uani 1 d . .
H15A H 0.4125 0.5603 0.4132 0.061 Uiso 1 calc . .
H15B H 0.3808 0.4772 0.3602 0.061 Uiso 1 calc . .
H15C H 0.3106 0.5493 0.3924 0.061 Uiso 1 calc . .
C16 C 0.2878(2) 0.6113(3) 0.24972(18) 0.0485(8) Uani 1 d . .
H16A H 0.2331 0.6217 0.2721 0.073 Uiso 1 calc . .
H16B H 0.2907 0.5416 0.2344 0.073 Uiso 1 calc . .
H16C H 0.2896 0.6568 0.2117 0.073 Uiso 1 calc . .
C17 C 0.51505(15) 0.54676(18) 0.25022(12) 0.0217(4) Uani 1 d . .
C18 C 0.50340(15) 0.51834(19) 0.18312(12) 0.0235(5) Uani 1 d . .
C19 C 0.52791(17) 0.4220(2) 0.16318(13) 0.0289(5) Uani 1 d . .
H19 H 0.5191 0.4032 0.118 0.035 Uiso 1 calc . .
C20 C 0.56460(17) 0.3536(2) 0.20789(14) 0.0303(5) Uani 1 d . .
H20 H 0.5789 0.2876 0.1941 0.036 Uiso 1 calc . .
C21 C 0.58024(17) 0.38301(19) 0.27314(14) 0.0286(5) Uani 1 d . .
H21 H 0.607 0.3369 0.3037 0.034 Uiso 1 calc . .
C22 C 0.55768(16) 0.47845(19) 0.29501(12) 0.0246(5) Uani 1 d . .
C23 C 0.46696(17) 0.5884(2) 0.12912(12) 0.0283(5) Uani 1 d . .
H23 H 0.4519 0.6537 0.1502 0.034 Uiso 1 calc . .
C24 C 0.3834(2) 0.5469(3) 0.09377(16) 0.0417(7) Uani 1 d . .
H24A H 0.3977 0.486 0.0693 0.063 Uiso 1 calc . .
H24B H 0.3589 0.5974 0.0629 0.063 Uiso 1 calc . .
H24C H 0.3404 0.5307 0.1265 0.063 Uiso 1 calc . .
C25 C 0.5363(2) 0.6092(2) 0.07833(14) 0.0361(6) Uani 1 d . .
H25A H 0.552 0.5461 0.0569 0.054 Uiso 1 calc . .
H25B H 0.5886 0.6383 0.1008 0.054 Uiso 1 calc . .
H25C H 0.5126 0.6563 0.0449 0.054 Uiso 1 calc . .
C26 C 0.58561(19) 0.5064(2) 0.36581(13) 0.0314(6) Uani 1 d . .
H26 H 0.5536 0.5687 0.3778 0.038 Uiso 1 calc . .
C27 C 0.5656(2) 0.4242(3) 0.41629(15) 0.0443(7) Uani 1 d . .
H27A H 0.5051 0.4011 0.4085 0.066 Uiso 1 calc . .
H27B H 0.5731 0.4516 0.4612 0.066 Uiso 1 calc . .
H27C H 0.6058 0.3677 0.4114 0.066 Uiso 1 calc . .
C28 C 0.68455(19) 0.5290(2) 0.37051(14) 0.0359(6) Uani 1 d . .
H28A H 0.7171 0.4688 0.3585 0.054 Uiso 1 calc . .
H28B H 0.7021 0.5487 0.4159 0.054 Uiso 1 calc . .
H28C H 0.6974 0.5838 0.3402 0.054 Uiso 1 calc . .
O2 O 0.47024(12) 0.83633(14) 0.19769(9) 0.0275(4) Uani 1 d . .
C29 C 0.3794(2) 0.8700(3) 0.20028(16) 0.0454(8) Uani 0.69(2) d A 1
H29A H 0.3772 0.9426 0.2107 0.055 Uiso 0.69(2) calc A 1
H29B H 0.349 0.8325 0.2347 0.055 Uiso 0.69(2) calc A 1
C30 C 0.3375(4) 0.8503(10) 0.1342(3) 0.046(2) Uani 0.69(2) d A 1
H30A H 0.2929 0.902 0.1225 0.055 Uiso 0.69(2) calc A 1
H30B H 0.3092 0.7834 0.1328 0.055 Uiso 0.69(2) calc A 1
C31 C 0.4131(2) 0.8545(3) 0.08700(16) 0.0477(8) Uani 0.69(2) d A 1
H31A H 0.4117 0.795 0.0577 0.057 Uiso 0.69(2) calc A 1
H31B H 0.4084 0.9156 0.0592 0.057 Uiso 0.69(2) calc A 1
C29A C 0.3794(2) 0.8700(3) 0.20028(16) 0.0454(8) Uani 0.31(2) d A 2
H29C H 0.3418 0.814 0.2142 0.055 Uiso 0.31(2) calc A 2
H29D H 0.3752 0.9254 0.2326 0.055 Uiso 0.31(2) calc A 2
C30A C 0.3514(10) 0.9037(17) 0.1359(6) 0.038(4) Uani 0.31(2) d A 2
H30C H 0.3551 0.9778 0.1332 0.046 Uiso 0.31(2) calc A 2
H30D H 0.29 0.8832 0.1254 0.046 Uiso 0.31(2) calc A 2
C31A C 0.4131(2) 0.8545(3) 0.08700(16) 0.0477(8) Uani 0.31(2) d A 2
H31C H 0.3947 0.7852 0.0752 0.057 Uiso 0.31(2) calc A 2
H31D H 0.4178 0.8949 0.0462 0.057 Uiso 0.31(2) calc A 2
C32 C 0.4971(2) 0.8563(2) 0.12977(13) 0.0330(6) Uani 1 d . .
H32A H 0.5381 0.8039 0.1155 0.04 Uiso 1 calc A 1
H32B H 0.526 0.9226 0.1272 0.04 Uiso 1 calc A 1
C33 C 0.1075(4) 0.6888(4) 0.4008(3) 0.0772(13) Uiso 1 d . .
H33A H 0.0835 0.7394 0.369 0.093 Uiso 0.708(6) calc B 1
H33B H 0.1338 0.6332 0.376 0.093 Uiso 0.708(6) calc B 1
H33C H 0.0471 0.7117 0.408 0.093 Uiso 0.292(6) calc B 2
H33D H 0.1218 0.7009 0.3543 0.093 Uiso 0.292(6) calc B 2
O3 O 0.0400(5) 0.6518(6) 0.4427(4) 0.121(3) Uiso 0.708(6) d B 1
O3A O 0.1210(8) 0.5882(9) 0.4198(5) 0.071(3) Uiso 0.292(6) d B 2
C35 C 0.1819(3) 0.6641(4) 0.5052(3) 0.0758(13) Uiso 1 d . .
H35A H 0.192 0.6995 0.548 0.091 Uiso 0.708(6) calc B 1
H35B H 0.229 0.6142 0.4996 0.091 Uiso 0.708(6) calc B 1
H35C H 0.2448 0.6551 0.5181 0.091 Uiso 0.292(6) calc B 2
H35D H 0.153 0.6932 0.5435 0.091 Uiso 0.292(6) calc B 2
C36 C 0.0818(3) 0.6119(4) 0.4980(2) 0.0469(12) Uiso 0.708(6) d B 1
H36A H 0.0867 0.5381 0.4936 0.056 Uiso 0.708(6) calc B 1
H36B H 0.0486 0.6269 0.5376 0.056 Uiso 0.708(6) calc B 1
C36A C 0.1494(8) 0.5821(9) 0.4920(5) 0.044(3) Uiso 0.292(6) d B 2
H36C H 0.0985 0.5692 0.5193 0.052 Uiso 0.292(6) calc B 2
H36D H 0.1929 0.5278 0.4999 0.052 Uiso 0.292(6) calc B 2
C34 C 0.1733(3) 0.7347(3) 0.4489(2) 0.0595(10) Uiso 1 d . .
H34A H 0.2302 0.7434 0.4283 0.071 Uiso 1 calc . .
H34B H 0.1528 0.8012 0.4637 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.

 The THF solvate is disordered and was modelled with a methylene and the oxygen
 located over two positions. All atoms were refined isotropically

;
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
Te Al 2.5039(7) . ?
Te K 3.5784(6) . ?
Te K 3.6171(6) 2_655 ?
K C21 3.074(3) . ?
K C3 3.122(3) 2_645 ?
K C20 3.143(3) . ?
K C4 3.151(3) 2_645 ?
K C22 3.235(2) . ?
K C5 3.256(3) 2_645 ?
K C2 3.257(2) 2_645 ?
K C19 3.309(3) . ?
K C6 3.399(3) 2_645 ?
K C1 3.438(2) 2_645 ?
K C9 3.460(3) 2_645 ?
K C18 3.472(2) . ?
Si1 O1 1.6460(19) . ?
Si1 N1 1.724(2) . ?
Si1 C13 1.858(3) . ?
Si1 C14 1.863(3) . ?
Si2 O1 1.6432(18) . ?
Si2 N2 1.722(2) . ?
Si2 C16 1.864(3) . ?
Si2 C15 1.866(3) . ?
Al N1 1.867(2) . ?
Al N2 1.876(2) . ?
Al O2 1.9989(18) . ?
N1 C1 1.443(3) . ?
N2 C17 1.434(3) . ?
C1 C6 1.420(3) . ?
C1 C2 1.423(3) . ?
C1 K 3.438(2) 2_655 ?
C2 C3 1.400(4) . ?
C2 C7 1.514(3) . ?
C2 K 3.257(2) 2_655 ?
C3 C4 1.377(4) . ?
C3 K 3.122(3) 2_655 ?
C3 H3 0.95 . ?
C4 C5 1.382(4) . ?
C4 K 3.151(3) 2_655 ?
C4 H4 0.95 . ?
C5 C6 1.400(4) . ?
C5 K 3.256(3) 2_655 ?
C5 H5 0.95 . ?
C6 C10 1.531(4) . ?
C6 K 3.399(2) 2_655 ?
C7 C9 1.536(4) . ?
C7 C8 1.538(4) . ?
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 1.532(4) . ?
C10 C11 1.536(4) . ?
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 1.412(3) . ?
C17 C22 1.420(3) . ?
C18 C19 1.402(4) . ?
C18 C23 1.522(3) . ?
C19 C20 1.383(4) . ?
C19 H19 0.95 . ?
C20 C21 1.387(4) . ?
C20 H20 0.95 . ?
C21 C22 1.394(4) . ?
C21 H21 0.95 . ?
C22 C26 1.521(4) . ?
C23 C24 1.536(4) . ?
C23 C25 1.536(4) . ?
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 1.537(4) . ?
C26 C28 1.540(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 . ?
O2 C29A 1.462(3) . ?
O2 C29 1.462(3) . ?
O2 C32 1.477(3) . ?
C29 C30 1.477(6) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.535(7) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.513(4) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C29A C30A 1.424(11) . ?
C29A H29C 0.99 . ?
C29A H29D 0.99 . ?
C30A C31A 1.545(13) . ?
C30A H30C 0.99 . ?
C30A H30D 0.99 . ?
C31A C32 1.513(4) . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 O3A 1.405(12) . ?
C33 O3 1.452(9) . ?
C33 C34 1.495(7) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C33 H33C 0.99 . ?
C33 H33D 0.99 . ?
O3 C36 1.369(8) . ?
O3A C36A 1.506(13) . ?
C35 C36A 1.224(12) . ?
C35 C34 1.479(6) . ?
C35 C36 1.680(7) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C35 H35C 0.99 . ?
C35 H35D 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C36A H36C 0.99 . ?
C36A H36D 0.99 . ?
C34 H34A 0.99 . ?
C34 H34B 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
Al Te K 101.673(18) . . ?
Al Te K 97.716(18) . 2_655 ?
K Te K 146.779(6) . 2_655 ?
C21 K C3 170.58(7) . 2_645 ?
C21 K C20 25.75(7) . . ?
C3 K C20 144.84(7) 2_645 . ?
C21 K C4 145.75(8) . 2_645 ?
C3 K C4 25.36(7) 2_645 2_645 ?
C20 K C4 120.49(8) . 2_645 ?
C21 K C22 25.37(7) . . ?
C3 K C22 158.91(7) 2_645 . ?
C20 K C22 44.74(7) . . ?
C4 K C22 145.93(7) 2_645 . ?
C21 K C5 127.08(7) . 2_645 ?
C3 K C5 43.60(7) 2_645 2_645 ?
C20 K C5 101.66(7) . 2_645 ?
C4 K C5 24.84(7) 2_645 2_645 ?
C22 K C5 141.50(7) . 2_645 ?
C21 K C2 155.12(7) . 2_645 ?
C3 K C2 25.25(6) 2_645 2_645 ?
C20 K C2 143.15(7) . 2_645 ?
C4 K C2 44.45(7) 2_645 2_645 ?
C22 K C2 167.99(7) . 2_645 ?
C5 K C2 50.43(7) 2_645 2_645 ?
C21 K C19 43.69(7) . . ?
C3 K C19 128.24(7) 2_645 . ?
C20 K C19 24.58(7) . . ?
C4 K C19 103.01(7) 2_645 . ?
C22 K C19 50.42(7) . . ?
C5 K C19 91.13(7) 2_645 . ?
C2 K C19 141.31(7) 2_645 . ?
C21 K C6 122.17(7) . 2_645 ?
C3 K C6 50.46(7) 2_645 2_645 ?
C20 K C6 101.21(7) . 2_645 ?
C4 K C6 43.49(7) 2_645 2_645 ?
C22 K C6 145.88(6) . 2_645 ?
C5 K C6 24.16(6) 2_645 2_645 ?
C2 K C6 42.91(6) 2_645 2_645 ?
C19 K C6 100.56(6) . 2_645 ?
C21 K C1 133.05(7) . 2_645 ?
C3 K C1 43.40(6) 2_645 2_645 ?
C20 K C1 119.16(7) . 2_645 ?
C4 K C1 50.72(6) 2_645 2_645 ?
C22 K C1 157.68(6) . 2_645 ?
C5 K C1 42.50(6) 2_645 2_645 ?
C2 K C1 24.36(6) 2_645 2_645 ?
C19 K C1 123.70(6) . 2_645 ?
C6 K C1 23.96(6) 2_645 2_645 ?
C21 K C9 131.55(7) . 2_645 ?
C3 K C9 56.60(7) 2_645 2_645 ?
C20 K C9 151.71(7) . 2_645 ?
C4 K C9 81.83(7) 2_645 2_645 ?
C22 K C9 125.08(7) . 2_645 ?
C5 K C9 93.42(7) 2_645 2_645 ?
C2 K C9 43.08(7) 2_645 2_645 ?
C19 K C9 175.15(7) . 2_645 ?
C6 K C9 83.02(6) 2_645 2_645 ?
C1 K C9 59.52(6) 2_645 2_645 ?
C21 K C18 49.83(7) . . ?
C3 K C18 125.70(7) 2_645 . ?
C20 K C18 42.69(6) . . ?
C4 K C18 104.30(7) 2_645 . ?
C22 K C18 42.33(6) . . ?
C5 K C18 101.93(6) 2_645 . ?
C2 K C18 148.75(6) 2_645 . ?
C19 K C18 23.70(6) . . ?
C6 K C18 118.18(6) 2_645 . ?
C1 K C18 142.09(6) 2_645 . ?
C9 K C18 155.21(6) 2_645 . ?
O1 Si1 N1 105.12(10) . . ?
O1 Si1 C13 109.00(12) . . ?
N1 Si1 C13 114.04(11) . . ?
O1 Si1 C14 105.86(12) . . ?
N1 Si1 C14 115.90(11) . . ?
C13 Si1 C14 106.48(13) . . ?
O1 Si2 N2 104.39(10) . . ?
O1 Si2 C16 107.48(14) . . ?
N2 Si2 C16 115.10(13) . . ?
O1 Si2 C15 108.80(13) . . ?
N2 Si2 C15 116.67(13) . . ?
C16 Si2 C15 104.04(17) . . ?
N1 Al N2 110.66(9) . . ?
N1 Al O2 102.47(9) . . ?
N2 Al O2 102.31(9) . . ?
N1 Al Te 117.61(7) . . ?
N2 Al Te 117.15(7) . . ?
O2 Al Te 103.89(6) . . ?
Si2 O1 Si1 134.74(12) . . ?
C1 N1 Si1 116.03(15) . . ?
C1 N1 Al 125.11(15) . . ?
Si1 N1 Al 118.85(11) . . ?
C17 N2 Si2 115.73(15) . . ?
C17 N2 Al 124.79(15) . . ?
Si2 N2 Al 119.48(12) . . ?
C6 C1 C2 118.1(2) . . ?
C6 C1 N1 121.9(2) . . ?
C2 C1 N1 120.0(2) . . ?
C6 C1 K 76.47(14) . 2_655 ?
C2 C1 K 70.70(13) . 2_655 ?
N1 C1 K 124.72(14) . 2_655 ?
C3 C2 C1 119.8(2) . . ?
C3 C2 C7 117.9(2) . . ?
C1 C2 C7 122.1(2) . . ?
C3 C2 K 71.98(14) . 2_655 ?
C1 C2 K 84.95(14) . 2_655 ?
C7 C2 K 108.87(16) . 2_655 ?
C4 C3 C2 121.7(2) . . ?
C4 C3 K 78.47(15) . 2_655 ?
C2 C3 K 82.78(15) . 2_655 ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
K C3 H3 109.5 2_655 . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 K 76.17(15) . 2_655 ?
C5 C4 K 81.86(16) . 2_655 ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
K C4 H4 111.9 2_655 . ?
C4 C5 C6 122.4(2) . . ?
C4 C5 K 73.31(15) . 2_655 ?
C6 C5 K 83.63(15) . 2_655 ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
K C5 H5 114.4 2_655 . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C10 116.7(2) . . ?
C1 C6 C10 124.1(2) . . ?
C5 C6 K 72.21(15) . 2_655 ?
C1 C6 K 79.57(14) . 2_655 ?
C10 C6 K 117.36(16) . 2_655 ?
C2 C7 C9 108.4(2) . . ?
C2 C7 C8 113.7(2) . . ?
C9 C7 C8 110.4(2) . . ?
C2 C7 H7 108 . . ?
C9 C7 H7 108 . . ?
C8 C7 H7 108 . . ?
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 110.2(2) . . ?
C6 C10 C11 112.0(2) . . ?
C12 C10 C11 109.3(2) . . ?
C6 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
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 118.3(2) . . ?
C18 C17 N2 121.3(2) . . ?
C22 C17 N2 120.3(2) . . ?
C18 C17 K 77.70(13) . . ?
C22 C17 K 67.98(13) . . ?
N2 C17 K 126.09(14) . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 C23 116.6(2) . . ?
C17 C18 C23 123.4(2) . . ?
C19 C18 K 71.58(14) . . ?
C17 C18 K 78.88(13) . . ?
C23 C18 K 118.90(16) . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 K 70.99(15) . . ?
C18 C19 K 84.72(15) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
K C19 H19 115.2 . . ?
C19 C20 C21 118.9(2) . . ?
C19 C20 K 84.43(16) . . ?
C21 C20 K 74.34(15) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
K C20 H20 111.2 . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 K 79.91(15) . . ?
C22 C21 K 83.78(14) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.1 . . ?
K C21 H21 106.9 . . ?
C21 C22 C17 119.6(2) . . ?
C21 C22 C26 117.3(2) . . ?
C17 C22 C26 122.9(2) . . ?
C21 C22 K 70.84(14) . . ?
C17 C22 K 88.01(14) . . ?
C26 C22 K 107.41(16) . . ?
C18 C23 C24 112.4(2) . . ?
C18 C23 C25 110.5(2) . . ?
C24 C23 C25 109.7(2) . . ?
C18 C23 H23 108 . . ?
C24 C23 H23 108 . . ?
C25 C23 H23 108 . . ?
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 113.4(2) . . ?
C22 C26 C28 109.6(2) . . ?
C27 C26 C28 108.9(2) . . ?
C22 C26 H26 108.3 . . ?
C27 C26 H26 108.3 . . ?
C28 C26 H26 108.3 . . ?
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 . . ?
C29A O2 C32 106.5(2) . . ?
C29 O2 C32 106.5(2) . . ?
C29A O2 Al 127.95(17) . . ?
C29 O2 Al 127.95(17) . . ?
C32 O2 Al 125.21(16) . . ?
O2 C29 C30 106.5(3) . . ?
O2 C29 H29A 110.4 . . ?
C30 C29 H29A 110.4 . . ?
O2 C29 H29B 110.4 . . ?
C30 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C29 C30 C31 104.5(4) . . ?
C29 C30 H30A 110.9 . . ?
C31 C30 H30A 110.9 . . ?
C29 C30 H30B 110.9 . . ?
C31 C30 H30B 110.9 . . ?
H30A C30 H30B 108.9 . . ?
C32 C31 C30 106.7(3) . . ?
C32 C31 H31A 110.4 . . ?
C30 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C30A C29A O2 107.9(5) . . ?
C30A C29A H29C 110.1 . . ?
O2 C29A H29C 110.1 . . ?
C30A C29A H29D 110.1 . . ?
O2 C29A H29D 110.1 . . ?
H29C C29A H29D 108.4 . . ?
C29A C30A C31A 106.7(7) . . ?
C29A C30A H30C 110.4 . . ?
C31A C30A H30C 110.4 . . ?
C29A C30A H30D 110.4 . . ?
C31A C30A H30D 110.4 . . ?
H30C C30A H30D 108.6 . . ?
C32 C31A C30A 98.9(6) . . ?
C32 C31A H31C 112 . . ?
C30A C31A H31C 112 . . ?
C32 C31A H31D 112 . . ?
C30A C31A H31D 112 . . ?
H31C C31A H31D 109.7 . . ?
O2 C32 C31A 105.3(2) . . ?
O2 C32 C31 105.3(2) . . ?
O2 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
O2 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
O3A C33 C34 97.3(6) . . ?
O3 C33 C34 103.5(5) . . ?
O3 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
O3 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109 . . ?
O3A C33 H33C 112.3 . . ?
C34 C33 H33C 112.3 . . ?
O3A C33 H33D 112.3 . . ?
C34 C33 H33D 112.3 . . ?
H33C C33 H33D 109.9 . . ?
C36 O3 C33 107.0(6) . . ?
C33 O3A C36A 110.4(9) . . ?
C36A C35 C34 112.2(7) . . ?
C34 C35 C36 98.6(4) . . ?
C34 C35 H35A 112.1 . . ?
C36 C35 H35A 112.1 . . ?
C34 C35 H35B 112.1 . . ?
C36 C35 H35B 112.1 . . ?
H35A C35 H35B 109.7 . . ?
C36A C35 H35C 109.2 . . ?
C34 C35 H35C 109.2 . . ?
C36A C35 H35D 109.2 . . ?
C34 C35 H35D 109.2 . . ?
H35C C35 H35D 107.9 . . ?
O3 C36 C35 107.3(5) . . ?
O3 C36 H36A 110.3 . . ?
C35 C36 H36A 110.3 . . ?
O3 C36 H36B 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
C35 C36A O3A 104.9(9) . . ?
C35 C36A H36C 110.8 . . ?
O3A C36A H36C 110.8 . . ?
C35 C36A H36D 110.8 . . ?
O3A C36A H36D 110.8 . . ?
H36C C36A H36D 108.8 . . ?
C35 C34 C33 105.9(4) . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?

####################################################################### 
# 
# 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_[K(Et2O)][3-Te][K(Et2O-THF)][3-Te]
_database_code_depnum_ccdc_archive 'CCDC 2038731'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-02-17 downloaded from the CCDC.
;

_audit_creation_date             2020-07-20T16:25:18-00:00
_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         'C84 H149.017 Al2 K2 N4 O16 Si4 Te2'
_chemical_formula_sum            'C84 H149.017 Al2 K2 N4 O16 Si4 Te2'

_chemical_formula_weight         1971.11
_chemical_absolute_configuration unk

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   16.8489(3)
_cell_length_b                   31.0207(5)
_cell_length_c                   19.9738(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10439.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    149.99(11)
_cell_measurement_reflns_used    22621
_cell_measurement_theta_min      3.425
_cell_measurement_theta_max      25.378
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.159
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4132.068
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 21 26 0.0715
15 19 15 0.0766
-12 24 0 0.0701
12 -24 10 0.0864
0 -17 35 0.0878
-13 -13 30 0.1048
-24 0 5 0.0847
22 6 -16 0.0986
12 -16 30 0.109
24 -1 -4 0.0781
-5 -27 10 0.0841
7 -24 18 0.0837
-16 -21 -1 0.0995
-21 6 -18 0.0723
-15 18 -20 0.0728
16 21 1 0.0959
20 14 8 0.0822
1 27 -13 0.1089
-5 -27 -10 0.0879
-17 -13 -22 0.0962
-15 -2 -34 0.068
-1 -18 -34 0.086
1 18 34 0.0726
16 -21 -3 0.0855
-6 17 -34 0.1042
-7 7 40 0.0953
-11 5 -38 0.0822
13 -11 -33 0.0903
-19 11 -20 0.0741
12 -23 -15 0.0917
19 -14 -15 0.0807


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

_exptl_absorpt_coefficient_mu    0.756
_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  0.792
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      149.99(11)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1712
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0194356
_diffrn_orient_matrix_ub_12      0.0031273
_diffrn_orient_matrix_ub_13      0.0201935
_diffrn_orient_matrix_ub_21      -0.0169165
_diffrn_orient_matrix_ub_22      -0.0322379
_diffrn_orient_matrix_ub_23      -0.0027361
_diffrn_orient_matrix_ub_31      0.0332912
_diffrn_orient_matrix_ub_32      -0.0145605
_diffrn_orient_matrix_ub_33      0.0103712
_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  0.0652
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_number            100535
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.3263
_diffrn_reflns_theta_max         29.5451
_diffrn_reflns_theta_full        27.4248
_diffrn_measured_fraction_theta_full 0.9882
_diffrn_measured_fraction_theta_max 0.8599
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_number_total             23397
_reflns_number_gt                15740
_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_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+11.6661P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23397
_refine_ls_number_parameters     1060
_refine_ls_number_restraints     40
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(2)
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.068

#----------------------------------------------------------------------------#
#                   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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
Te1 Te 1.0725(4) 0.58914(12) 0.7770(4) 0.0827(12) Uani 0.60(2) d A 1
Te1A Te 1.0840(3) 0.58974(18) 0.7598(6) 0.0779(17) Uani 0.40(2) d A 2
Te2 Te 0.6031(3) 0.65119(12) 0.7439(6) 0.0898(16) Uani 0.56(2) d B 1
Te2A Te 0.6033(3) 0.6559(3) 0.7734(6) 0.0812(19) Uani 0.44(2) d B 2
K1 K 0.85499(11) 0.67027(7) 0.75238(12) 0.0725(6) Uani 1 d . .
K2 K 0.34987(9) 0.57195(5) 0.76472(9) 0.0490(4) Uani 1 d . .
Si1 Si 0.95411(12) 0.38986(7) 0.80857(11) 0.0412(5) Uani 1 d . .
Si2 Si 0.92973(11) 0.40630(6) 0.66190(10) 0.0374(4) Uani 1 d . .
Si3 Si 0.44616(12) 0.83190(7) 0.65216(11) 0.0442(5) Uani 1 d . .
Si4 Si 0.47527(13) 0.85173(7) 0.79794(12) 0.0489(5) Uani 1 d . .
Al1 Al 1.00164(10) 0.47696(6) 0.74891(10) 0.0313(4) Uani 1 d . .
Al2 Al 0.51489(10) 0.76233(6) 0.74284(10) 0.0338(4) Uani 1 d . .
O1 O 0.9271(3) 0.37840(14) 0.7317(3) 0.0457(11) Uani 1 d . .
O2 O 0.7741(4) 0.6436(2) 0.6460(3) 0.0716(18) Uani 1 d . .
O3 O 0.9830(5) 0.7187(2) 0.7227(3) 0.088(2) Uani 1 d . .
O4 O 0.8454(7) 0.6471(3) 0.8786(5) 0.131(4) Uani 1 d . .
O5 O 0.4530(3) 0.86148(15) 0.7202(3) 0.0534(14) Uani 1 d . .
O6 O 0.2708(4) 0.5882(2) 0.6486(4) 0.082(2) Uani 1 d . .
O7 O 0.4645(4) 0.5096(2) 0.7521(4) 0.098(2) Uani 1 d . .
O8 O 0.3728(4) 0.6062(2) 0.8889(3) 0.0747(19) Uani 1 d . .
N1 N 0.9568(3) 0.44556(18) 0.8153(3) 0.0351(12) Uani 1 d . .
N2 N 1.0017(3) 0.44604(16) 0.6713(2) 0.0292(11) Uani 1 d . .
N3 N 0.5122(3) 0.78942(17) 0.6617(3) 0.0350(12) Uani 1 d . .
N4 N 0.4713(3) 0.79601(19) 0.8080(3) 0.0405(14) Uani 1 d . .
C1 C 0.9256(4) 0.4670(2) 0.8748(3) 0.0401(16) Uani 1 d . .
C2 C 0.9780(5) 0.4773(3) 0.9277(4) 0.052(2) Uani 1 d . .
C3 C 0.9480(6) 0.4981(3) 0.9838(4) 0.067(3) Uani 1 d . .
H3 H 0.9833 0.5055 1.0191 0.08 Uiso 1 calc . .
C4 C 0.8695(7) 0.5083(3) 0.9899(4) 0.072(3) Uani 1 d . .
H4 H 0.8502 0.5218 1.0294 0.086 Uiso 1 calc . .
C5 C 0.8181(6) 0.4985(3) 0.9374(5) 0.065(2) Uani 1 d . .
H5 H 0.7638 0.5065 0.9404 0.078 Uiso 1 calc . .
C6 C 0.8453(5) 0.4773(2) 0.8810(4) 0.0448(17) Uani 1 d . .
C7 C 1.0652(5) 0.4651(3) 0.9269(5) 0.064(2) Uani 1 d . .
H7 H 1.0779 0.4546 0.8808 0.077 Uiso 1 calc . .
C8 C 1.1200(6) 0.5018(4) 0.9418(5) 0.085(3) Uani 1 d . .
H8C H 1.1751 0.492 0.9383 0.128 Uiso 1 calc . .
H8B H 1.11 0.5124 0.9872 0.128 Uiso 1 calc . .
H8A H 1.1107 0.5251 0.9096 0.128 Uiso 1 calc . .
C9 C 1.0815(7) 0.4272(4) 0.9762(5) 0.089(3) Uani 1 d . .
H9C H 1.072 0.4368 1.0223 0.133 Uiso 1 calc . .
H9B H 1.1367 0.4177 0.9716 0.133 Uiso 1 calc . .
H9A H 1.0459 0.4031 0.9657 0.133 Uiso 1 calc . .
C10 C 0.7849(4) 0.4671(3) 0.8255(4) 0.057(2) Uani 1 d . .
H10 H 0.8118 0.4482 0.7919 0.068 Uiso 1 calc . .
C11 C 0.7567(5) 0.5076(3) 0.7893(5) 0.069(3) Uani 1 d . .
H11C H 0.8007 0.5199 0.7635 0.104 Uiso 1 calc . .
H11B H 0.7382 0.5288 0.8222 0.104 Uiso 1 calc . .
H11A H 0.7131 0.5002 0.7589 0.104 Uiso 1 calc . .
C12 C 0.7123(5) 0.4424(3) 0.8531(5) 0.070(3) Uani 1 d . .
H12C H 0.6793 0.4621 0.8796 0.105 Uiso 1 calc . .
H12B H 0.7304 0.4186 0.8815 0.105 Uiso 1 calc . .
H12A H 0.6811 0.431 0.8157 0.105 Uiso 1 calc . .
C13 C 0.8826(5) 0.3644(3) 0.8679(4) 0.054(2) Uani 1 d . .
H13C H 0.8836 0.3331 0.8621 0.08 Uiso 1 calc . .
H13B H 0.829 0.3752 0.8589 0.08 Uiso 1 calc . .
H13A H 0.8976 0.3716 0.914 0.08 Uiso 1 calc . .
C14 C 1.0525(5) 0.3640(3) 0.8228(5) 0.065(2) Uani 1 d . .
H14C H 1.0942 0.3819 0.8028 0.097 Uiso 1 calc . .
H14B H 1.0531 0.3354 0.802 0.097 Uiso 1 calc . .
H14A H 1.062 0.3612 0.871 0.097 Uiso 1 calc . .
C15 C 0.8292(4) 0.4294(3) 0.6480(4) 0.052(2) Uani 1 d . .
H15C H 0.8214 0.4541 0.6779 0.077 Uiso 1 calc . .
H15B H 0.789 0.4074 0.6573 0.077 Uiso 1 calc . .
H15A H 0.8244 0.4389 0.6014 0.077 Uiso 1 calc . .
C16 C 0.9517(5) 0.3693(2) 0.5912(4) 0.0496(19) Uani 1 d . .
H16C H 0.9174 0.3439 0.5941 0.074 Uiso 1 calc . .
H16B H 1.0074 0.3603 0.5934 0.074 Uiso 1 calc . .
H16A H 0.942 0.3842 0.5487 0.074 Uiso 1 calc . .
C17 C 1.0546(4) 0.4550(2) 0.6162(3) 0.0364(15) Uani 1 d . .
C18 C 1.1256(4) 0.4312(3) 0.6088(4) 0.051(2) Uani 1 d . .
C19 C 1.1743(5) 0.4397(3) 0.5544(4) 0.065(3) Uani 1 d . .
H19 H 1.2212 0.4231 0.5486 0.078 Uiso 1 calc . .
C20 C 1.1568(5) 0.4712(3) 0.5091(4) 0.060(2) Uani 1 d . .
H20 H 1.1915 0.4767 0.4726 0.072 Uiso 1 calc . .
C21 C 1.0879(5) 0.4951(3) 0.5168(4) 0.051(2) Uani 1 d . .
H21 H 1.0759 0.5172 0.4853 0.061 Uiso 1 calc . .
C22 C 1.0360(4) 0.4876(2) 0.5696(3) 0.0374(15) Uani 1 d . .
C23 C 1.1508(5) 0.3969(3) 0.6589(4) 0.061(2) Uani 1 d . .
H23 H 1.1041 0.3898 0.6876 0.074 Uiso 1 calc . .
C24 C 1.2163(6) 0.4144(4) 0.7038(5) 0.079(3) Uani 1 d . .
H24C H 1.1973 0.4401 0.7273 0.119 Uiso 1 calc . .
H24B H 1.2626 0.4219 0.6765 0.119 Uiso 1 calc . .
H24A H 1.2313 0.3923 0.7367 0.119 Uiso 1 calc . .
C25 C 1.1787(6) 0.3557(3) 0.6251(6) 0.084(3) Uani 1 d . .
H25C H 1.187 0.3333 0.6591 0.126 Uiso 1 calc . .
H25B H 1.2287 0.3612 0.6015 0.126 Uiso 1 calc . .
H25A H 1.1385 0.346 0.5931 0.126 Uiso 1 calc . .
C26 C 0.9614(4) 0.5146(2) 0.5736(4) 0.0426(17) Uani 1 d . .
H26 H 0.9325 0.5065 0.6155 0.051 Uiso 1 calc . .
C27 C 0.9802(6) 0.5626(2) 0.5768(4) 0.060(2) Uani 1 d . .
H27C H 1.0057 0.5716 0.5349 0.091 Uiso 1 calc . .
H27B H 1.0162 0.5682 0.6144 0.091 Uiso 1 calc . .
H27A H 0.931 0.5789 0.5831 0.091 Uiso 1 calc . .
C28 C 0.9058(5) 0.5058(3) 0.5134(4) 0.066(3) Uani 1 d . .
H28C H 0.8942 0.4749 0.5108 0.099 Uiso 1 calc . .
H28B H 0.9318 0.5151 0.472 0.099 Uiso 1 calc . .
H28A H 0.8562 0.5219 0.5193 0.099 Uiso 1 calc . .
C29 C 0.7549(7) 0.6002(4) 0.6275(5) 0.083(3) Uani 1 d . .
H29B H 0.7105 0.5891 0.655 0.1 Uiso 1 calc . .
H29A H 0.8014 0.5811 0.6336 0.1 Uiso 1 calc . .
C30 C 0.7325(10) 0.6023(4) 0.5576(7) 0.125(5) Uani 1 d . .
H30B H 0.7702 0.5854 0.5302 0.15 Uiso 1 calc . .
H30A H 0.6787 0.5902 0.5514 0.15 Uiso 1 calc . .
C31 C 0.7337(12) 0.6468(5) 0.5372(7) 0.138(5) Uani 1 d . .
H31B H 0.7758 0.6514 0.5033 0.165 Uiso 1 calc . .
H31A H 0.6821 0.6547 0.517 0.165 Uiso 1 calc . .
C32 C 0.7487(6) 0.6729(4) 0.5948(5) 0.079(3) Uani 1 d . .
H32B H 0.6999 0.6883 0.6088 0.095 Uiso 1 calc . .
H32A H 0.7906 0.6944 0.5852 0.095 Uiso 1 calc . .
C33 C 1.0317(10) 0.7146(4) 0.6663(6) 0.115(5) Uani 1 d . .
H33B H 1.0852 0.7047 0.6797 0.138 Uiso 1 calc . .
H33A H 1.037 0.7428 0.6434 0.138 Uiso 1 calc . .
C34 C 0.9940(7) 0.6824(4) 0.6206(5) 0.088(3) Uani 1 d . .
H34C H 1.0269 0.6789 0.5805 0.133 Uiso 1 calc . .
H34B H 0.9892 0.6547 0.6438 0.133 Uiso 1 calc . .
H34A H 0.9411 0.6926 0.6076 0.133 Uiso 1 calc . .
C35 C 1.0192(10) 0.7493(4) 0.7707(7) 0.126(5) Uani 1 d . .
H35B H 1.0711 0.7382 0.7863 0.151 Uiso 1 calc . .
H35A H 1.0278 0.7776 0.749 0.151 Uiso 1 calc . .
C36 C 0.9661(14) 0.7537(6) 0.8259(8) 0.194(10) Uani 1 d . .
H36C H 0.9886 0.7739 0.8586 0.291 Uiso 1 calc . .
H36B H 0.915 0.7648 0.81 0.291 Uiso 1 calc . .
H36A H 0.9582 0.7255 0.8471 0.291 Uiso 1 calc . .
C41 C 0.5577(4) 0.7755(2) 0.6047(3) 0.0372(15) Uani 1 d . .
C42 C 0.6328(4) 0.7942(3) 0.5916(4) 0.0476(19) Uani 1 d . .
C43 C 0.6743(5) 0.7813(3) 0.5351(5) 0.065(3) Uani 1 d . .
H43 H 0.7247 0.7938 0.5265 0.078 Uiso 1 calc . .
C44 C 0.6456(5) 0.7510(3) 0.4911(4) 0.058(2) Uani 1 d . .
H44 H 0.6745 0.7435 0.452 0.069 Uiso 1 calc . .
C45 C 0.5745(5) 0.7321(2) 0.5052(4) 0.0466(18) Uani 1 d . .
H45 H 0.5548 0.7104 0.476 0.056 Uiso 1 calc . .
C46 C 0.5296(4) 0.7435(2) 0.5613(3) 0.0384(15) Uani 1 d . .
C47 C 0.6726(6) 0.8271(3) 0.6378(5) 0.074(3) Uani 0.56(3) d C 1
H47 H 0.634 0.8361 0.6732 0.089 Uiso 0.56(3) calc C 1
C49 C 0.7045(10) 0.8640(6) 0.6076(11) 0.060(5) Uani 0.56(3) d C 1
H49C H 0.6624 0.8797 0.5841 0.09 Uiso 0.56(3) calc C 1
H49B H 0.7278 0.8826 0.642 0.09 Uiso 0.56(3) calc C 1
H49A H 0.7456 0.8555 0.5755 0.09 Uiso 0.56(3) calc C 1
C50 C 0.4515(5) 0.7205(3) 0.5721(4) 0.053(2) Uani 0.56(3) d C 1
H50 H 0.429 0.731 0.6155 0.064 Uiso 0.56(3) calc C 1
C51 C 0.4757(11) 0.6690(5) 0.5824(8) 0.045(4) Uiso 0.56(3) d C 1
H51C H 0.4276 0.652 0.5898 0.068 Uiso 0.56(3) calc C 1
H51B H 0.5031 0.6585 0.5423 0.068 Uiso 0.56(3) calc C 1
H51A H 0.5109 0.6662 0.6213 0.068 Uiso 0.56(3) calc C 1
C63 C 0.5806(6) 0.7761(4) 0.9212(5) 0.084(3) Uani 0.56(3) d C 1
H63 H 0.5933 0.785 0.8743 0.101 Uiso 0.56(3) calc C 1
C64 C 0.6347(14) 0.7447(9) 0.9375(12) 0.084(7) Uiso 0.56(3) d C 1
H64A H 0.6885 0.7563 0.9336 0.126 Uiso 0.56(3) calc C 1
H64B H 0.6254 0.735 0.9835 0.126 Uiso 0.56(3) calc C 1
H64C H 0.6286 0.7202 0.9068 0.126 Uiso 0.56(3) calc C 1
C65 C 0.5960(14) 0.8213(8) 0.9703(11) 0.088(7) Uiso 0.56(3) d C 1
H65A H 0.5572 0.8436 0.9584 0.132 Uiso 0.56(3) calc C 1
H65B H 0.5897 0.8136 1.0176 0.132 Uiso 0.56(3) calc C 1
H65C H 0.6497 0.8323 0.9627 0.132 Uiso 0.56(3) calc C 1
C47A C 0.6726(6) 0.8271(3) 0.6378(5) 0.074(3) Uani 0.44(3) d C 2
H47A H 0.6339 0.8348 0.6738 0.089 Uiso 0.44(3) calc C 2
C49A C 0.6854(19) 0.8735(9) 0.5857(15) 0.067(8) Uiso 0.44(3) d C 2
H49F H 0.6339 0.8825 0.5679 0.101 Uiso 0.44(3) calc C 2
H49E H 0.7084 0.897 0.6121 0.101 Uiso 0.44(3) calc C 2
H49D H 0.7211 0.8663 0.5485 0.101 Uiso 0.44(3) calc C 2
C50A C 0.4515(5) 0.7205(3) 0.5721(4) 0.053(2) Uani 0.44(3) d C 2
H50A H 0.4291 0.7296 0.6163 0.064 Uiso 0.44(3) calc C 2
C51A C 0.4457(18) 0.6772(8) 0.5672(13) 0.071(7) Uiso 0.44(3) d C 2
H51F H 0.3908 0.6684 0.5758 0.106 Uiso 0.44(3) calc C 2
H51E H 0.4613 0.6681 0.5221 0.106 Uiso 0.44(3) calc C 2
H51D H 0.4809 0.6637 0.6002 0.106 Uiso 0.44(3) calc C 2
C63A C 0.5806(6) 0.7761(4) 0.9212(5) 0.084(3) Uani 0.44(3) d C 2
H63A H 0.5956 0.7897 0.8776 0.101 Uiso 0.44(3) calc C 2
C64A C 0.6236(14) 0.7233(9) 0.9269(12) 0.069(7) Uiso 0.44(3) d C 2
H64D H 0.6022 0.705 0.8911 0.103 Uiso 0.44(3) calc C 2
H64E H 0.6813 0.7254 0.9222 0.103 Uiso 0.44(3) calc C 2
H64F H 0.6106 0.7106 0.9705 0.103 Uiso 0.44(3) calc C 2
C65A C 0.6155(15) 0.7995(9) 0.9749(12) 0.068(7) Uiso 0.44(3) d C 2
H65D H 0.6727 0.8024 0.967 0.102 Uiso 0.44(3) calc C 2
H65E H 0.5914 0.8282 0.9775 0.102 Uiso 0.44(3) calc C 2
H65F H 0.6065 0.7841 1.017 0.102 Uiso 0.44(3) calc C 2
C48 C 0.7454(6) 0.8073(4) 0.6712(5) 0.087(3) Uani 1 d . .
H48C H 0.7841 0.7991 0.6368 0.13 Uiso 1 calc C 1
H48B H 0.7295 0.7817 0.6966 0.13 Uiso 1 calc C 1
H48A H 0.7694 0.8284 0.7015 0.13 Uiso 1 calc C 1
C52 C 0.3919(6) 0.7314(5) 0.5175(5) 0.099(4) Uani 1 d . .
H52C H 0.4108 0.7201 0.4745 0.148 Uiso 1 calc C 1
H52B H 0.386 0.7628 0.5144 0.148 Uiso 1 calc C 1
H52A H 0.3405 0.7184 0.5283 0.148 Uiso 1 calc C 1
C53 C 0.4689(6) 0.8654(3) 0.5785(4) 0.062(2) Uani 1 d . .
H53C H 0.5177 0.8818 0.5868 0.094 Uiso 1 calc . .
H53B H 0.425 0.8854 0.5704 0.094 Uiso 1 calc . .
H53A H 0.4761 0.8469 0.5393 0.094 Uiso 1 calc . .
C54 C 0.3400(5) 0.8138(3) 0.6441(5) 0.070(3) Uani 1 d . .
H54C H 0.3047 0.8386 0.65 0.105 Uiso 1 calc . .
H54B H 0.3285 0.7921 0.6785 0.105 Uiso 1 calc . .
H54A H 0.3316 0.8013 0.5996 0.105 Uiso 1 calc . .
C55 C 0.5770(6) 0.8740(3) 0.8130(6) 0.084(3) Uani 1 d . .
H55C H 0.5795 0.9038 0.7968 0.126 Uiso 1 calc . .
H55B H 0.6162 0.8565 0.789 0.126 Uiso 1 calc . .
H55A H 0.5886 0.8734 0.8611 0.126 Uiso 1 calc . .
C56 C 0.4043(6) 0.8802(3) 0.8547(5) 0.074(3) Uani 1 d . .
H56C H 0.3501 0.8767 0.8377 0.111 Uiso 1 calc . .
H56B H 0.4176 0.911 0.8563 0.111 Uiso 1 calc . .
H56A H 0.408 0.868 0.8998 0.111 Uiso 1 calc . .
C57 C 0.4418(5) 0.7782(2) 0.8696(4) 0.0454(18) Uani 1 d . .
C58 C 0.4933(5) 0.7677(3) 0.9225(4) 0.054(2) Uani 1 d . .
C59 C 0.4627(7) 0.7493(3) 0.9809(4) 0.070(3) Uani 1 d . .
H59 H 0.4977 0.7412 1.016 0.084 Uiso 1 calc . .
C60 C 0.3828(7) 0.7428(3) 0.9883(5) 0.069(3) Uani 1 d . .
H60 H 0.3622 0.7313 1.0289 0.083 Uiso 1 calc . .
C61 C 0.3330(6) 0.7530(3) 0.9365(5) 0.063(2) Uani 1 d . .
H61 H 0.2777 0.7481 0.9423 0.076 Uiso 1 calc . .
C62 C 0.3585(5) 0.7700(2) 0.8764(4) 0.0477(19) Uani 1 d . .
C66 C 0.2997(4) 0.7805(3) 0.8223(4) 0.052(2) Uani 1 d . .
H66 H 0.327 0.7991 0.7884 0.063 Uiso 1 calc . .
C67 C 0.2722(5) 0.7397(3) 0.7873(5) 0.063(2) Uani 1 d . .
H67C H 0.2419 0.7219 0.8188 0.094 Uiso 1 calc . .
H67B H 0.3185 0.7235 0.7716 0.094 Uiso 1 calc . .
H67A H 0.2386 0.7473 0.7491 0.094 Uiso 1 calc . .
C68 C 0.2272(5) 0.8051(3) 0.8477(6) 0.074(3) Uani 1 d . .
H68C H 0.2444 0.8313 0.871 0.111 Uiso 1 calc . .
H68B H 0.1972 0.7868 0.8787 0.111 Uiso 1 calc . .
H68A H 0.1933 0.813 0.8097 0.111 Uiso 1 calc . .
C69 C 0.2320(9) 0.6257(5) 0.6109(10) 0.136(6) Uani 1 d . .
H69B H 0.2581 0.6317 0.5675 0.164 Uiso 1 calc . .
H69A H 0.1743 0.6215 0.6043 0.164 Uiso 1 calc . .
C70 C 0.2490(8) 0.6567(5) 0.6591(6) 0.113(4) Uani 1 d . .
H70C H 0.2284 0.6847 0.6444 0.17 Uiso 1 calc . .
H70B H 0.224 0.6486 0.7016 0.17 Uiso 1 calc . .
H70A H 0.3066 0.6586 0.6652 0.17 Uiso 1 calc . .
C71 C 0.2472(7) 0.5534(5) 0.6080(5) 0.095(4) Uani 1 d . .
H71B H 0.2547 0.5605 0.5601 0.114 Uiso 1 calc . .
H71A H 0.1906 0.5464 0.6157 0.114 Uiso 1 calc . .
C72 C 0.3039(9) 0.5128(5) 0.6296(6) 0.123(6) Uani 1 d . .
H72C H 0.29 0.4874 0.6027 0.184 Uiso 1 calc . .
H72B H 0.3596 0.5203 0.6218 0.184 Uiso 1 calc . .
H72A H 0.2959 0.5062 0.6771 0.184 Uiso 1 calc . .
C73 C 0.4867(14) 0.4785(7) 0.7896(12) 0.096(7) Uiso 0.61(2) d D 1
H73B H 0.5286 0.4875 0.8214 0.115 Uiso 0.61(2) calc D 1
H73A H 0.5056 0.4536 0.7631 0.115 Uiso 0.61(2) calc D 1
C74 C 0.4104(17) 0.4691(8) 0.8243(13) 0.103(8) Uiso 0.61(2) d D 1
H74C H 0.4179 0.4453 0.8558 0.155 Uiso 0.61(2) calc D 1
H74B H 0.3929 0.4948 0.8488 0.155 Uiso 0.61(2) calc D 1
H74A H 0.3701 0.4612 0.7911 0.155 Uiso 0.61(2) calc D 1
C75 C 0.5385(15) 0.5214(8) 0.7038(14) 0.097(9) Uiso 0.61(2) d D 1
H75B H 0.5838 0.531 0.7317 0.117 Uiso 0.61(2) calc D 1
H75A H 0.555 0.4951 0.6793 0.117 Uiso 0.61(2) calc D 1
C76 C 0.5187(13) 0.5560(8) 0.6545(11) 0.100(7) Uiso 0.61(2) d D 1
H76C H 0.5652 0.5619 0.6265 0.15 Uiso 0.61(2) calc D 1
H76B H 0.4746 0.5464 0.6261 0.15 Uiso 0.61(2) calc D 1
H76A H 0.5034 0.5823 0.6784 0.15 Uiso 0.61(2) calc D 1
C73A C 0.4498(18) 0.4737(8) 0.8211(14) 0.060(7) Uiso 0.39(2) d D 2
H73D H 0.4641 0.444 0.8078 0.072 Uiso 0.39(2) calc D 2
H73C H 0.484 0.4823 0.8591 0.072 Uiso 0.39(2) calc D 2
C74A C 0.3654(14) 0.4754(7) 0.8412(12) 0.054(6) Uiso 0.39(2) d D 2
H74F H 0.3565 0.4559 0.879 0.081 Uiso 0.39(2) calc D 2
H74E H 0.3517 0.5049 0.8545 0.081 Uiso 0.39(2) calc D 2
H74D H 0.332 0.4667 0.8034 0.081 Uiso 0.39(2) calc D 2
C75A C 0.5310(19) 0.5024(11) 0.7413(18) 0.093(10) Uiso 0.39(2) d D 2
H75D H 0.5408 0.4715 0.7318 0.111 Uiso 0.39(2) calc D 2
H75C H 0.5665 0.5124 0.7776 0.111 Uiso 0.39(2) calc D 2
C76A C 0.5367(18) 0.5303(10) 0.6789(16) 0.066(9) Uiso 0.39(2) d D 2
H76F H 0.5907 0.5287 0.6607 0.1 Uiso 0.39(2) calc D 2
H76E H 0.4989 0.5199 0.6452 0.1 Uiso 0.39(2) calc D 2
H76D H 0.5243 0.5603 0.6905 0.1 Uiso 0.39(2) calc D 2
C77 C 0.4498(8) 0.6144(5) 0.9158(6) 0.106(4) Uani 1 d . .
H77B H 0.4474 0.6148 0.9654 0.127 Uiso 1 calc . .
H77A H 0.469 0.6429 0.9004 0.127 Uiso 1 calc . .
C78 C 0.5037(7) 0.5810(4) 0.8938(6) 0.098(4) Uani 1 d . .
H78C H 0.5567 0.5866 0.9121 0.148 Uiso 1 calc . .
H78B H 0.4847 0.553 0.9095 0.148 Uiso 1 calc . .
H78A H 0.5063 0.581 0.8447 0.148 Uiso 1 calc . .
C79 C 0.3190(9) 0.6382(4) 0.9112(6) 0.097(4) Uani 1 d . .
H79B H 0.336 0.6669 0.8947 0.117 Uiso 1 calc . .
H79A H 0.3183 0.639 0.9608 0.117 Uiso 1 calc . .
C80 C 0.2372(8) 0.6278(4) 0.8851(7) 0.105(4) Uani 1 d . .
H80C H 0.1996 0.6499 0.9003 0.157 Uiso 1 calc . .
H80B H 0.2382 0.6273 0.836 0.157 Uiso 1 calc . .
H80A H 0.2206 0.5995 0.9019 0.157 Uiso 1 calc . .
O1C O 1.1007(2) 0.49453(14) 0.7656(3) 0.0414(11) Uani 1 d . .
O2C O 1.2112(3) 0.53158(18) 0.7843(3) 0.0577(15) Uani 1 d . .
O3C O 0.9482(2) 0.52675(14) 0.7424(2) 0.0406(10) Uani 1 d . .
O4C O 0.9110(3) 0.59475(18) 0.7406(3) 0.0659(15) Uani 1 d . .
O5C O 0.6156(2) 0.74796(15) 0.7594(3) 0.0435(11) Uani 1 d . .
O6C O 0.7308(3) 0.7148(2) 0.7740(4) 0.0763(19) Uani 1 d . .
O7C O 0.4649(2) 0.71186(13) 0.7448(2) 0.0399(11) Uani 1 d . .
O8C O 0.4331(3) 0.64281(16) 0.7478(3) 0.0604(14) Uani 1 d . .
C1C C 1.1400(4) 0.5290(2) 0.7734(4) 0.0443(17) Uani 1 d . .
C2C C 0.9603(4) 0.5671(2) 0.7482(4) 0.0476(17) Uani 1 d . .
C3C C 0.6598(4) 0.7147(3) 0.7649(5) 0.058(2) Uani 1 d . .
C4C C 0.4810(4) 0.6716(2) 0.7490(4) 0.0476(18) Uani 1 d . .
C37 C 0.885(4) 0.6172(18) 0.909(3) 0.40(3) Uiso 0.50(2) d E 1
H37A H 0.883 0.5901 0.8831 0.485 Uiso 0.50(2) calc E 1
H37B H 0.8613 0.6117 0.9538 0.485 Uiso 0.50(2) calc E 1
C38 C 0.972(4) 0.6330(18) 0.917(3) 0.24(3) Uiso 0.50(2) d E 1
H38A H 1.0031 0.6109 0.9398 0.363 Uiso 0.50(2) calc E 1
H38B H 0.9945 0.6382 0.8722 0.363 Uiso 0.50(2) calc E 1
H38C H 0.9729 0.6597 0.9427 0.363 Uiso 0.50(2) calc E 1
C39 C 0.735(3) 0.6229(12) 0.951(2) 0.142(14) Uiso 0.50(2) d E 1
H39A H 0.6863 0.6055 0.9485 0.214 Uiso 0.50(2) calc E 1
H39B H 0.7708 0.6105 0.9843 0.214 Uiso 0.50(2) calc E 1
H39C H 0.721 0.6525 0.9639 0.214 Uiso 0.50(2) calc E 1
C40 C 0.766(3) 0.6232(17) 0.898(3) 0.20(2) Uiso 0.50(2) d E 1
H40A H 0.7255 0.634 0.8665 0.238 Uiso 0.50(2) calc E 1
H40B H 0.7747 0.5926 0.8866 0.238 Uiso 0.50(2) calc E 1
C37A C 0.885(4) 0.6172(18) 0.909(3) 0.40(3) Uiso 0.50(2) d E 2
H37C H 0.8596 0.5886 0.9034 0.485 Uiso 0.50(2) calc E 2
H37D H 0.9405 0.6159 0.8936 0.485 Uiso 0.50(2) calc E 2
C38A C 0.880(3) 0.6296(15) 0.967(2) 0.175(18) Uiso 0.50(2) d E 2
H38D H 0.9086 0.6572 0.9741 0.21 Uiso 0.50(2) calc E 2
H38E H 0.8997 0.6078 0.9992 0.21 Uiso 0.50(2) calc E 2
C39A C 0.789(3) 0.6349(13) 0.9694(19) 0.137(12) Uiso 0.50(2) d E 2
H39D H 0.7597 0.6092 0.9538 0.164 Uiso 0.50(2) calc E 2
H39E H 0.769 0.645 1.0133 0.164 Uiso 0.50(2) calc E 2
C40A C 0.7943(17) 0.6632(10) 0.9280(14) 0.106(10) Uiso 0.50(2) d E 2
H40C H 0.8163 0.6898 0.9482 0.128 Uiso 0.50(2) calc E 2
H40D H 0.7415 0.6698 0.9088 0.128 Uiso 0.50(2) calc E 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.

 The crystals contained extensive disorder in the coordinated Et2O / THF
 molecules. Although these were modelled as well as could be against the 
 diffraction data obtained, a considerable number of constraints and restraints
 were required to give a satisfactory model.
 The data unequivocally shows the connectivity of the complex, but caution should
 be exercised when discussing any bond lengths and angles.

;
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
Te1 C2C 2.091(9) . ?
Te1 C1C 2.185(9) . ?
Te1A C1C 2.123(10) . ?
Te1A C2C 2.212(9) . ?
Te2 C4C 2.155(8) . ?
Te2 C3C 2.229(10) . ?
Te2A C3C 2.063(11) . ?
Te2A C4C 2.173(8) . ?
K1 O4C 2.536(6) . ?
K1 O6C 2.544(6) . ?
K1 O4 2.626(11) . ?
K1 O2 2.656(7) . ?
K1 O3 2.695(8) . ?
K1 C36 3.516(18) . ?
K2 O8C 2.629(5) . ?
K2 O2C 2.679(5) 1_455 ?
K2 O6 2.721(7) . ?
K2 O8 2.726(7) . ?
K2 O7 2.744(7) . ?
Si1 O1 1.640(6) . ?
Si1 N1 1.733(6) . ?
Si1 C14 1.863(8) . ?
Si1 C13 1.866(7) . ?
Si2 O1 1.641(5) . ?
Si2 N2 1.739(5) . ?
Si2 C16 1.857(8) . ?
Si2 C15 1.860(8) . ?
Si3 O5 1.644(6) . ?
Si3 N3 1.735(6) . ?
Si3 C53 1.841(8) . ?
Si3 C54 1.881(9) . ?
Si4 O5 1.625(6) . ?
Si4 N4 1.741(6) . ?
Si4 C56 1.870(8) . ?
Si4 C55 1.873(9) . ?
Al1 O1C 1.788(5) . ?
Al1 O3C 1.792(5) . ?
Al1 N1 1.811(6) . ?
Al1 N2 1.823(5) . ?
Al2 O7C 1.778(4) . ?
Al2 O5C 1.785(4) . ?
Al2 N4 1.822(6) . ?
Al2 N3 1.826(6) . ?
O2 C29 1.432(13) . ?
O2 C32 1.434(12) . ?
O3 C33 1.398(14) . ?
O3 C35 1.482(14) . ?
O4 C37A 1.29(6) . ?
O4 C37 1.29(6) . ?
O4 C40A 1.40(3) . ?
O4 C40 1.58(5) . ?
O6 C71 1.406(13) . ?
O6 C69 1.531(18) . ?
O7 C75A 1.16(3) . ?
O7 C73 1.28(2) . ?
O7 C75 1.62(3) . ?
O7 C73A 1.79(3) . ?
O8 C79 1.416(14) . ?
O8 C77 1.427(13) . ?
N1 C1 1.458(9) . ?
N2 C17 1.442(8) . ?
N3 C41 1.438(8) . ?
N4 C57 1.438(9) . ?
C1 C6 1.397(10) . ?
C1 C2 1.414(10) . ?
C2 C3 1.387(12) . ?
C2 C7 1.517(12) . ?
C3 C4 1.365(14) . ?
C3 H3 0.95 . ?
C4 C5 1.394(14) . ?
C4 H4 0.95 . ?
C5 C6 1.381(11) . ?
C5 H5 0.95 . ?
C6 C10 1.536(11) . ?
C7 C8 1.495(12) . ?
C7 C9 1.559(12) . ?
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 1.527(13) . ?
C10 C12 1.545(12) . ?
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 1.411(9) . ?
C17 C18 1.414(10) . ?
C18 C19 1.387(11) . ?
C18 C23 1.518(11) . ?
C19 C20 1.364(12) . ?
C19 H19 0.95 . ?
C20 C21 1.387(12) . ?
C20 H20 0.95 . ?
C21 C22 1.388(10) . ?
C21 H21 0.95 . ?
C22 C26 1.512(10) . ?
C23 C25 1.521(13) . ?
C23 C24 1.522(14) . ?
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 1.525(11) . ?
C26 C28 1.549(11) . ?
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 C30 1.446(15) . ?
C29 H29B 0.99 . ?
C29 H29A 0.99 . ?
C30 C31 1.437(19) . ?
C30 H30B 0.99 . ?
C30 H30A 0.99 . ?
C31 C32 1.431(15) . ?
C31 H31B 0.99 . ?
C31 H31A 0.99 . ?
C32 H32B 0.99 . ?
C32 H32A 0.99 . ?
C33 C34 1.494(15) . ?
C33 H33B 0.99 . ?
C33 H33A 0.99 . ?
C34 H34C 0.98 . ?
C34 H34B 0.98 . ?
C34 H34A 0.98 . ?
C35 C36 1.43(2) . ?
C35 H35B 0.99 . ?
C35 H35A 0.99 . ?
C36 H36C 0.98 . ?
C36 H36B 0.98 . ?
C36 H36A 0.98 . ?
C41 C46 1.400(9) . ?
C41 C42 1.417(10) . ?
C42 C43 1.386(11) . ?
C42 C47A 1.531(11) . ?
C42 C47 1.531(11) . ?
C43 C44 1.372(12) . ?
C43 H43 0.95 . ?
C44 C45 1.365(11) . ?
C44 H44 0.95 . ?
C45 C46 1.397(10) . ?
C45 H45 0.95 . ?
C46 C50A 1.514(10) . ?
C46 C50 1.514(10) . ?
C47 C49 1.40(2) . ?
C47 C48 1.525(15) . ?
C47 H47 1 . ?
C49 H49C 0.98 . ?
C49 H49B 0.98 . ?
C49 H49A 0.98 . ?
C50 C52 1.522(13) . ?
C50 C51 1.659(18) . ?
C50 H50 1 . ?
C51 H51C 0.98 . ?
C51 H51B 0.98 . ?
C51 H51A 0.98 . ?
C63 C64 1.37(2) . ?
C63 C58 1.494(13) . ?
C63 C65 1.73(3) . ?
C63 H63 1 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C47A C48 1.525(15) . ?
C47A C49A 1.79(3) . ?
C47A H47A 1 . ?
C49A H49F 0.98 . ?
C49A H49E 0.98 . ?
C49A H49D 0.98 . ?
C50A C51A 1.35(2) . ?
C50A C52 1.522(13) . ?
C50A H50A 1 . ?
C51A H51F 0.98 . ?
C51A H51E 0.98 . ?
C51A H51D 0.98 . ?
C63A C65A 1.42(3) . ?
C63A C58 1.494(13) . ?
C63A C64A 1.79(3) . ?
C63A H63A 1 . ?
C64A H64D 0.98 . ?
C64A H64E 0.98 . ?
C64A H64F 0.98 . ?
C65A H65D 0.98 . ?
C65A H65E 0.98 . ?
C65A H65F 0.98 . ?
C48 H48C 0.98 . ?
C48 H48B 0.98 . ?
C48 H48A 0.98 . ?
C52 H52C 0.98 . ?
C52 H52B 0.98 . ?
C52 H52A 0.98 . ?
C53 H53C 0.98 . ?
C53 H53B 0.98 . ?
C53 H53A 0.98 . ?
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 H56C 0.98 . ?
C56 H56B 0.98 . ?
C56 H56A 0.98 . ?
C57 C58 1.405(11) . ?
C57 C62 1.433(11) . ?
C58 C59 1.397(12) . ?
C59 C60 1.370(14) . ?
C59 H59 0.95 . ?
C60 C61 1.369(14) . ?
C60 H60 0.95 . ?
C61 C62 1.382(11) . ?
C61 H61 0.95 . ?
C62 C66 1.501(12) . ?
C66 C67 1.520(11) . ?
C66 C68 1.526(11) . ?
C66 H66 1 . ?
C67 H67C 0.98 . ?
C67 H67B 0.98 . ?
C67 H67A 0.98 . ?
C68 H68C 0.98 . ?
C68 H68B 0.98 . ?
C68 H68A 0.98 . ?
C69 C70 1.390(19) . ?
C69 H69B 0.99 . ?
C69 H69A 0.99 . ?
C70 H70C 0.98 . ?
C70 H70B 0.98 . ?
C70 H70A 0.98 . ?
C71 C72 1.639(19) . ?
C71 H71B 0.99 . ?
C71 H71A 0.99 . ?
C72 H72C 0.98 . ?
C72 H72B 0.98 . ?
C72 H72A 0.98 . ?
C73 C74 1.49(3) . ?
C73 H73B 0.99 . ?
C73 H73A 0.99 . ?
C74 H74C 0.98 . ?
C74 H74B 0.98 . ?
C74 H74A 0.98 . ?
C75 C76 1.49(3) . ?
C75 H75B 0.99 . ?
C75 H75A 0.99 . ?
C76 H76C 0.98 . ?
C76 H76B 0.98 . ?
C76 H76A 0.98 . ?
C73A C74A 1.48(4) . ?
C73A H73D 0.99 . ?
C73A H73C 0.99 . ?
C74A H74F 0.98 . ?
C74A H74E 0.98 . ?
C74A H74D 0.98 . ?
C75A C76A 1.52(5) . ?
C75A H75D 0.99 . ?
C75A H75C 0.99 . ?
C76A H76F 0.98 . ?
C76A H76E 0.98 . ?
C76A H76D 0.98 . ?
C77 C78 1.446(18) . ?
C77 H77B 0.99 . ?
C77 H77A 0.99 . ?
C78 H78C 0.98 . ?
C78 H78B 0.98 . ?
C78 H78A 0.98 . ?
C79 C80 1.510(17) . ?
C79 H79B 0.99 . ?
C79 H79A 0.99 . ?
C80 H80C 0.98 . ?
C80 H80B 0.98 . ?
C80 H80A 0.98 . ?
O1C C1C 1.268(8) . ?
O2C C1C 1.222(8) . ?
O2C K2 2.679(5) 1_655 ?
O3C C2C 1.272(8) . ?
O4C C2C 1.203(8) . ?
O5C C3C 1.277(9) . ?
O6C C3C 1.210(9) . ?
O7C C4C 1.280(8) . ?
O8C C4C 1.203(8) . ?
C37 C38 1.55(6) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 C40 1.18(5) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C37A C38A 1.22(6) . ?
C37A H37C 0.99 . ?
C37A H37D 0.99 . ?
C38A C39A 1.55(5) . ?
C38A C40A 1.95(5) . ?
C38A H38D 0.99 . ?
C38A H38E 0.99 . ?
C39A C40A 1.21(4) . ?
C39A H39D 0.99 . ?
C39A H39E 0.99 . ?
C40A H40C 0.99 . ?
C40A H40D 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
C2C Te1 C1C 100.5(3) . . ?
C1C Te1A C2C 98.7(3) . . ?
C4C Te2 C3C 98.1(3) . . ?
C3C Te2A C4C 102.8(4) . . ?
O4C K1 O6C 145.4(2) . . ?
O4C K1 O4 81.9(3) . . ?
O6C K1 O4 86.3(3) . . ?
O4C K1 O2 80.2(2) . . ?
O6C K1 O2 83.3(2) . . ?
O4 K1 O2 130.6(3) . . ?
O4C K1 O3 101.3(2) . . ?
O6C K1 O3 113.2(2) . . ?
O4 K1 O3 114.4(3) . . ?
O2 K1 O3 114.1(2) . . ?
O4C K1 C36 121.3(4) . . ?
O6C K1 C36 88.2(4) . . ?
O4 K1 C36 80.4(4) . . ?
O2 K1 C36 146.8(4) . . ?
O3 K1 C36 41.9(3) . . ?
O8C K2 O2C 150.99(18) . 1_455 ?
O8C K2 O6 89.8(2) . . ?
O2C K2 O6 77.49(19) 1_455 . ?
O8C K2 O8 73.4(2) . . ?
O2C K2 O8 100.0(2) 1_455 . ?
O6 K2 O8 140.6(2) . . ?
O8C K2 O7 101.6(2) . . ?
O2C K2 O7 107.4(2) 1_455 . ?
O6 K2 O7 113.4(3) . . ?
O8 K2 O7 105.0(2) . . ?
O1 Si1 N1 107.2(3) . . ?
O1 Si1 C14 107.3(4) . . ?
N1 Si1 C14 113.2(4) . . ?
O1 Si1 C13 108.9(3) . . ?
N1 Si1 C13 112.9(3) . . ?
C14 Si1 C13 107.3(4) . . ?
O1 Si2 N2 107.5(3) . . ?
O1 Si2 C16 109.0(3) . . ?
N2 Si2 C16 112.4(3) . . ?
O1 Si2 C15 107.8(3) . . ?
N2 Si2 C15 112.2(3) . . ?
C16 Si2 C15 107.8(4) . . ?
O5 Si3 N3 106.8(3) . . ?
O5 Si3 C53 109.3(4) . . ?
N3 Si3 C53 112.5(3) . . ?
O5 Si3 C54 107.7(4) . . ?
N3 Si3 C54 113.1(4) . . ?
C53 Si3 C54 107.3(4) . . ?
O5 Si4 N4 106.6(3) . . ?
O5 Si4 C56 110.1(4) . . ?
N4 Si4 C56 112.0(4) . . ?
O5 Si4 C55 107.2(4) . . ?
N4 Si4 C55 112.5(4) . . ?
C56 Si4 C55 108.3(5) . . ?
O1C Al1 O3C 102.7(2) . . ?
O1C Al1 N1 114.7(3) . . ?
O3C Al1 N1 107.9(2) . . ?
O1C Al1 N2 108.6(2) . . ?
O3C Al1 N2 113.1(2) . . ?
N1 Al1 N2 109.9(2) . . ?
O7C Al2 O5C 103.1(2) . . ?
O7C Al2 N4 107.3(2) . . ?
O5C Al2 N4 113.2(3) . . ?
O7C Al2 N3 114.4(3) . . ?
O5C Al2 N3 107.6(2) . . ?
N4 Al2 N3 111.1(3) . . ?
Si1 O1 Si2 132.3(3) . . ?
C29 O2 C32 110.1(7) . . ?
C29 O2 K1 128.0(6) . . ?
C32 O2 K1 121.7(6) . . ?
C33 O3 C35 109.8(10) . . ?
C33 O3 K1 126.6(7) . . ?
C35 O3 K1 123.0(7) . . ?
C37A O4 C40A 104(3) . . ?
C37 O4 C40 89(3) . . ?
C37A O4 K1 128(3) . . ?
C37 O4 K1 128(3) . . ?
C40A O4 K1 128.0(13) . . ?
C40 O4 K1 115(2) . . ?
Si4 O5 Si3 134.6(3) . . ?
C71 O6 C69 100.3(9) . . ?
C71 O6 K2 119.2(7) . . ?
C69 O6 K2 140.2(8) . . ?
C73 O7 C75 107.1(15) . . ?
C75A O7 C73A 99(2) . . ?
C75A O7 K2 146.3(18) . . ?
C73 O7 K2 133.2(13) . . ?
C75 O7 K2 116.0(10) . . ?
C73A O7 K2 105.7(10) . . ?
C79 O8 C77 109.8(9) . . ?
C79 O8 K2 118.0(6) . . ?
C77 O8 K2 122.7(7) . . ?
C1 N1 Si1 120.5(4) . . ?
C1 N1 Al1 120.1(4) . . ?
Si1 N1 Al1 119.3(3) . . ?
C17 N2 Si2 119.0(4) . . ?
C17 N2 Al1 123.2(4) . . ?
Si2 N2 Al1 117.7(3) . . ?
C41 N3 Si3 118.8(5) . . ?
C41 N3 Al2 123.5(4) . . ?
Si3 N3 Al2 117.6(3) . . ?
C57 N4 Si4 119.6(5) . . ?
C57 N4 Al2 122.0(5) . . ?
Si4 N4 Al2 118.1(3) . . ?
C6 C1 C2 119.1(7) . . ?
C6 C1 N1 121.7(6) . . ?
C2 C1 N1 119.2(6) . . ?
C3 C2 C1 118.8(8) . . ?
C3 C2 C7 118.5(8) . . ?
C1 C2 C7 122.7(8) . . ?
C4 C3 C2 122.2(9) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 118.9(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.8(9) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.1(8) . . ?
C5 C6 C10 117.8(7) . . ?
C1 C6 C10 122.0(6) . . ?
C8 C7 C2 114.0(9) . . ?
C8 C7 C9 109.9(8) . . ?
C2 C7 C9 110.6(8) . . ?
C8 C7 H7 107.3 . . ?
C2 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
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 . . ?
C11 C10 C6 112.2(7) . . ?
C11 C10 C12 109.3(7) . . ?
C6 C10 C12 111.7(7) . . ?
C11 C10 H10 107.8 . . ?
C6 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
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 119.5(6) . . ?
C22 C17 N2 120.3(6) . . ?
C18 C17 N2 120.1(6) . . ?
C19 C18 C17 118.9(7) . . ?
C19 C18 C23 118.9(7) . . ?
C17 C18 C23 122.2(6) . . ?
C20 C19 C18 121.9(8) . . ?
C20 C19 H19 119 . . ?
C18 C19 H19 119 . . ?
C19 C20 C21 119.4(7) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 121.4(7) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 118.8(7) . . ?
C21 C22 C26 118.1(6) . . ?
C17 C22 C26 123.0(6) . . ?
C18 C23 C25 112.5(8) . . ?
C18 C23 C24 110.1(8) . . ?
C25 C23 C24 109.7(7) . . ?
C18 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
C24 C23 H23 108.2 . . ?
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 111.7(7) . . ?
C22 C26 C28 111.4(6) . . ?
C27 C26 C28 109.2(7) . . ?
C22 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
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 . . ?
O2 C29 C30 105.4(10) . . ?
O2 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
O2 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
H29B C29 H29A 108.8 . . ?
C31 C30 C29 108.4(11) . . ?
C31 C30 H30B 110 . . ?
C29 C30 H30B 110 . . ?
C31 C30 H30A 110 . . ?
C29 C30 H30A 110 . . ?
H30B C30 H30A 108.4 . . ?
C32 C31 C30 108.5(11) . . ?
C32 C31 H31B 110 . . ?
C30 C31 H31B 110 . . ?
C32 C31 H31A 110 . . ?
C30 C31 H31A 110 . . ?
H31B C31 H31A 108.4 . . ?
C31 C32 O2 105.5(10) . . ?
C31 C32 H32B 110.6 . . ?
O2 C32 H32B 110.6 . . ?
C31 C32 H32A 110.6 . . ?
O2 C32 H32A 110.6 . . ?
H32B C32 H32A 108.8 . . ?
O3 C33 C34 107.6(11) . . ?
O3 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
O3 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
H33B C33 H33A 108.5 . . ?
C33 C34 H34C 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34C C34 H34B 109.5 . . ?
C33 C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
C36 C35 O3 107.7(12) . . ?
C36 C35 H35B 110.2 . . ?
O3 C35 H35B 110.2 . . ?
C36 C35 H35A 110.2 . . ?
O3 C35 H35A 110.2 . . ?
H35B C35 H35A 108.5 . . ?
C35 C36 K1 86.6(8) . . ?
C35 C36 H36C 109.5 . . ?
K1 C36 H36C 162.5 . . ?
C35 C36 H36B 109.5 . . ?
K1 C36 H36B 69.8 . . ?
H36C C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
K1 C36 H36A 56.7 . . ?
H36C C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
C46 C41 C42 118.5(6) . . ?
C46 C41 N3 121.5(6) . . ?
C42 C41 N3 120.0(6) . . ?
C43 C42 C41 118.8(7) . . ?
C43 C42 C47A 117.6(7) . . ?
C41 C42 C47A 123.6(7) . . ?
C43 C42 C47 117.6(7) . . ?
C41 C42 C47 123.6(7) . . ?
C44 C43 C42 122.8(8) . . ?
C44 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C45 C44 C43 118.2(7) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C44 C45 C46 122.0(7) . . ?
C44 C45 H45 119 . . ?
C46 C45 H45 119 . . ?
C45 C46 C41 119.6(7) . . ?
C45 C46 C50A 117.7(6) . . ?
C41 C46 C50A 122.7(6) . . ?
C45 C46 C50 117.7(6) . . ?
C41 C46 C50 122.7(6) . . ?
C49 C47 C48 102.1(10) . . ?
C49 C47 C42 117.0(11) . . ?
C48 C47 C42 110.3(8) . . ?
C49 C47 H47 109 . . ?
C48 C47 H47 109 . . ?
C42 C47 H47 109 . . ?
C47 C49 H49C 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49C C49 H49B 109.5 . . ?
C47 C49 H49A 109.5 . . ?
H49C C49 H49A 109.5 . . ?
H49B C49 H49A 109.5 . . ?
C46 C50 C52 111.5(7) . . ?
C46 C50 C51 104.9(8) . . ?
C52 C50 C51 117.8(9) . . ?
C46 C50 H50 107.4 . . ?
C52 C50 H50 107.4 . . ?
C51 C50 H50 107.4 . . ?
C50 C51 H51C 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C50 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
C64 C63 C58 121.7(15) . . ?
C64 C63 C65 110.0(14) . . ?
C58 C63 C65 106.1(11) . . ?
C64 C63 H63 106 . . ?
C58 C63 H63 106 . . ?
C65 C63 H63 106 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C48 C47A C42 110.3(8) . . ?
C48 C47A C49A 118.8(13) . . ?
C42 C47A C49A 103.8(12) . . ?
C48 C47A H47A 107.8 . . ?
C42 C47A H47A 107.8 . . ?
C49A C47A H47A 107.8 . . ?
C47A C49A H49F 109.5 . . ?
C47A C49A H49E 109.5 . . ?
H49F C49A H49E 109.5 . . ?
C47A C49A H49D 109.5 . . ?
H49F C49A H49D 109.5 . . ?
H49E C49A H49D 109.5 . . ?
C51A C50A C46 121.5(14) . . ?
C51A C50A C52 97.0(15) . . ?
C46 C50A C52 111.5(7) . . ?
C51A C50A H50A 108.6 . . ?
C46 C50A H50A 108.6 . . ?
C52 C50A H50A 108.6 . . ?
C50A C51A H51F 109.5 . . ?
C50A C51A H51E 109.5 . . ?
H51F C51A H51E 109.5 . . ?
C50A C51A H51D 109.5 . . ?
H51F C51A H51D 109.5 . . ?
H51E C51A H51D 109.5 . . ?
C65A C63A C58 118.9(13) . . ?
C65A C63A C64A 104.6(15) . . ?
C58 C63A C64A 103.7(12) . . ?
C65A C63A H63A 109.7 . . ?
C58 C63A H63A 109.7 . . ?
C64A C63A H63A 109.7 . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C63A C65A H65D 109.5 . . ?
C63A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C63A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C47 C48 H48C 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48C C48 H48B 109.5 . . ?
C47 C48 H48A 109.5 . . ?
H48C C48 H48A 109.5 . . ?
H48B C48 H48A 109.5 . . ?
C50 C52 H52C 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
C50 C52 H52A 109.5 . . ?
H52C C52 H52A 109.5 . . ?
H52B C52 H52A 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53C C53 H53B 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
H53C C53 H53A 109.5 . . ?
H53B C53 H53A 109.5 . . ?
Si3 C54 H54C 109.5 . . ?
Si3 C54 H54B 109.5 . . ?
H54C C54 H54B 109.5 . . ?
Si3 C54 H54A 109.5 . . ?
H54C C54 H54A 109.5 . . ?
H54B C54 H54A 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
H55C C55 H55B 109.5 . . ?
Si4 C55 H55A 109.5 . . ?
H55C C55 H55A 109.5 . . ?
H55B C55 H55A 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
H56C C56 H56B 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
H56C C56 H56A 109.5 . . ?
H56B C56 H56A 109.5 . . ?
C58 C57 C62 119.6(7) . . ?
C58 C57 N4 121.3(7) . . ?
C62 C57 N4 119.2(7) . . ?
C59 C58 C57 119.6(8) . . ?
C59 C58 C63 116.7(8) . . ?
C57 C58 C63 123.7(8) . . ?
C59 C58 C63A 116.7(8) . . ?
C57 C58 C63A 123.7(8) . . ?
C60 C59 C58 121.0(9) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C61 C60 C59 119.1(9) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C60 C61 C62 123.7(9) . . ?
C60 C61 H61 118.2 . . ?
C62 C61 H61 118.2 . . ?
C61 C62 C57 117.1(8) . . ?
C61 C62 C66 120.1(8) . . ?
C57 C62 C66 122.7(7) . . ?
C62 C66 C67 110.5(7) . . ?
C62 C66 C68 113.5(7) . . ?
C67 C66 C68 109.0(7) . . ?
C62 C66 H66 107.9 . . ?
C67 C66 H66 107.9 . . ?
C68 C66 H66 107.9 . . ?
C66 C67 H67C 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67C C67 H67B 109.5 . . ?
C66 C67 H67A 109.5 . . ?
H67C C67 H67A 109.5 . . ?
H67B C67 H67A 109.5 . . ?
C66 C68 H68C 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68C C68 H68B 109.5 . . ?
C66 C68 H68A 109.5 . . ?
H68C C68 H68A 109.5 . . ?
H68B C68 H68A 109.5 . . ?
C70 C69 O6 95.6(13) . . ?
C70 C69 H69B 112.6 . . ?
O6 C69 H69B 112.6 . . ?
C70 C69 H69A 112.6 . . ?
O6 C69 H69A 112.6 . . ?
H69B C69 H69A 110.1 . . ?
C69 C70 H70C 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70C C70 H70B 109.5 . . ?
C69 C70 H70A 109.5 . . ?
H70C C70 H70A 109.5 . . ?
H70B C70 H70A 109.5 . . ?
O6 C71 C72 105.9(8) . . ?
O6 C71 H71B 110.6 . . ?
C72 C71 H71B 110.6 . . ?
O6 C71 H71A 110.6 . . ?
C72 C71 H71A 110.6 . . ?
H71B C71 H71A 108.7 . . ?
C71 C72 H72C 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72C C72 H72B 109.5 . . ?
C71 C72 H72A 109.5 . . ?
H72C C72 H72A 109.5 . . ?
H72B C72 H72A 109.5 . . ?
O7 C73 C74 99.6(18) . . ?
O7 C73 H73B 111.9 . . ?
C74 C73 H73B 111.9 . . ?
O7 C73 H73A 111.9 . . ?
C74 C73 H73A 111.9 . . ?
H73B C73 H73A 109.6 . . ?
C73 C74 H74C 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74C C74 H74B 109.5 . . ?
C73 C74 H74A 109.5 . . ?
H74C C74 H74A 109.5 . . ?
H74B C74 H74A 109.5 . . ?
C76 C75 O7 112.6(18) . . ?
C76 C75 H75B 109.1 . . ?
O7 C75 H75B 109.1 . . ?
C76 C75 H75A 109.1 . . ?
O7 C75 H75A 109.1 . . ?
H75B C75 H75A 107.8 . . ?
C75 C76 H76C 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76C C76 H76B 109.5 . . ?
C75 C76 H76A 109.5 . . ?
H76C C76 H76A 109.5 . . ?
H76B C76 H76A 109.5 . . ?
C74A C73A O7 108.7(17) . . ?
C74A C73A H73D 110 . . ?
O7 C73A H73D 110 . . ?
C74A C73A H73C 110 . . ?
O7 C73A H73C 110 . . ?
H73D C73A H73C 108.3 . . ?
C73A C74A H74F 109.5 . . ?
C73A C74A H74E 109.5 . . ?
H74F C74A H74E 109.5 . . ?
C73A C74A H74D 109.5 . . ?
H74F C74A H74D 109.5 . . ?
H74E C74A H74D 109.5 . . ?
O7 C75A C76A 96(2) . . ?
O7 C75A H75D 112.6 . . ?
C76A C75A H75D 112.6 . . ?
O7 C75A H75C 112.6 . . ?
C76A C75A H75C 112.6 . . ?
H75D C75A H75C 110.1 . . ?
C75A C76A H76F 109.5 . . ?
C75A C76A H76E 109.5 . . ?
H76F C76A H76E 109.5 . . ?
C75A C76A H76D 109.5 . . ?
H76F C76A H76D 109.5 . . ?
H76E C76A H76D 109.5 . . ?
O8 C77 C78 109.2(10) . . ?
O8 C77 H77B 109.8 . . ?
C78 C77 H77B 109.8 . . ?
O8 C77 H77A 109.8 . . ?
C78 C77 H77A 109.8 . . ?
H77B C77 H77A 108.3 . . ?
C77 C78 H78C 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78C C78 H78B 109.5 . . ?
C77 C78 H78A 109.5 . . ?
H78C C78 H78A 109.5 . . ?
H78B C78 H78A 109.5 . . ?
O8 C79 C80 109.0(9) . . ?
O8 C79 H79B 109.9 . . ?
C80 C79 H79B 109.9 . . ?
O8 C79 H79A 109.9 . . ?
C80 C79 H79A 109.9 . . ?
H79B C79 H79A 108.3 . . ?
C79 C80 H80C 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80C C80 H80B 109.5 . . ?
C79 C80 H80A 109.5 . . ?
H80C C80 H80A 109.5 . . ?
H80B C80 H80A 109.5 . . ?
C1C O1C Al1 140.1(5) . . ?
C1C O2C K2 149.4(5) . 1_655 ?
C2C O3C Al1 139.5(4) . . ?
C2C O4C K1 154.7(6) . . ?
C3C O5C Al2 140.5(5) . . ?
C3C O6C K1 141.9(6) . . ?
C4C O7C Al2 139.4(4) . . ?
C4C O8C K2 167.3(5) . . ?
O2C C1C O1C 126.0(7) . . ?
O2C C1C Te1A 113.7(5) . . ?
O1C C1C Te1A 120.1(5) . . ?
O2C C1C Te1 116.8(6) . . ?
O1C C1C Te1 116.9(5) . . ?
O4C C2C O3C 125.4(7) . . ?
O4C C2C Te1 115.1(6) . . ?
O3C C2C Te1 119.4(5) . . ?
O4C C2C Te1A 115.9(6) . . ?
O3C C2C Te1A 118.2(5) . . ?
O6C C3C O5C 126.0(8) . . ?
O6C C3C Te2A 116.4(6) . . ?
O5C C3C Te2A 116.9(5) . . ?
O6C C3C Te2 117.0(6) . . ?
O5C C3C Te2 116.6(6) . . ?
O8C C4C O7C 125.5(6) . . ?
O8C C4C Te2 114.9(5) . . ?
O7C C4C Te2 119.0(5) . . ?
O8C C4C Te2A 118.3(6) . . ?
O7C C4C Te2A 115.7(5) . . ?
O4 C37 C38 108(5) . . ?
O4 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O4 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 O4 127(5) . . ?
C39 C40 H40A 105.5 . . ?
O4 C40 H40A 105.5 . . ?
C39 C40 H40B 105.5 . . ?
O4 C40 H40B 105.5 . . ?
H40A C40 H40B 106.1 . . ?
C38A C37A O4 101(5) . . ?
C38A C37A H37C 111.6 . . ?
O4 C37A H37C 111.6 . . ?
C38A C37A H37D 111.6 . . ?
O4 C37A H37D 111.6 . . ?
H37C C37A H37D 109.4 . . ?
C37A C38A C39A 97(5) . . ?
C37A C38A C40A 80(4) . . ?
C39A C38A C40A 38.3(19) . . ?
C37A C38A H38D 112.3 . . ?
C39A C38A H38D 112.3 . . ?
C40A C38A H38D 87.3 . . ?
C37A C38A H38E 112.3 . . ?
C39A C38A H38E 112.3 . . ?
C40A C38A H38E 150.6 . . ?
H38D C38A H38E 109.9 . . ?
C40A C39A C38A 89(4) . . ?
C40A C39A H39D 113.8 . . ?
C38A C39A H39D 113.8 . . ?
C40A C39A H39E 113.8 . . ?
C38A C39A H39E 113.8 . . ?
H39D C39A H39E 111 . . ?
C39A C40A O4 106(3) . . ?
C39A C40A C38A 53(3) . . ?
O4 C40A C38A 68.5(19) . . ?
C39A C40A H40C 110.6 . . ?
O4 C40A H40C 110.6 . . ?
C38A C40A H40C 90.2 . . ?
C39A C40A H40D 110.6 . . ?
O4 C40A H40D 110.6 . . ?
C38A C40A H40D 159.2 . . ?
H40C C40A H40D 108.8 . . ?

