# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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-S)]4
_database_code_depnum_ccdc_archive 'CCDC 2038726'
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.	2022-03-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_[K(1-S)]4           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     534.89 Check
RESPONSE:  Several poorly defined solvent molecules are present in the unit cell, with  electron density patterns indicative of linear and cyclic arrangements of   carbon atoms. From the experimental procedure, both hexane and toluene may been  in contact with the crystals and the formula was therefore approximated as  containing 3 x hexane and 3 x toluene. This solvents were treated as a diffuse  contribution to the overall scattering without specific atom positions by   SQUEEZE/PLATON. Details are included in teh .CIF
;
# Added during the CSD deposition process: Thursday 15 October 2020 09:55 PM
# end Validation Reply Form


_audit_creation_date             2020-05-14T18:15:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C112  H184  N8  O4  Al4  Si8  S4  K4'
_chemical_formula_sum            'C151 H250 Al4 K4 N8 O4 S4 Si8'
_chemical_formula_weight         2858.85

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

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

_cell_length_a                   25.01159(15)
_cell_length_b                   19.41543(12)
_cell_length_c                   33.7313(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.8841(6)
_cell_angle_gamma                90
_cell_volume                     16085.64(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.99(10)
_cell_measurement_reflns_used    36587
_cell_measurement_theta_min      4.147
_cell_measurement_theta_max      73.305
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.123
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 21 0.0646
-2 -4 21 0.0688
-4 -1 -20 0.0505
4 11 -9 0.0928
12 4 -16 0.1021
-13 1 16 0.1359
-9 10 7 0.1193
13 -4 -15 0.12
-6 -10 12 0.0965
6 9 11 0.0759
8 11 -1 0.0817
8 8 -15 0.099
-2 -5 -19 0.085
13 6 4 0.087
12 8 -6 0.0867
9 0 15 0.0903
11 -7 6 0.1065
16 -1 -3 0.1006
-14 6 -3 0.118
-8 9 -9 0.0987
-12 -3 16 0.1186
-8 4 -16 0.0689
-6 -9 15 0.0812
2 11 11 0.0907
-1 8 17 0.0912
6 12 -1 0.084
10 9 4 0.073
-5 -4 -18 0.0672
2 -5 19 0.0618
-6 -8 17 0.0747
15 -2 -11 0.1107
12 6 -14 0.0937
-6 11 -4 0.1059


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

_exptl_absorpt_coefficient_mu    2.647
_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  0.427
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.99(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      -0.01202
_diffrn_orient_matrix_ub_12      0.0566446
_diffrn_orient_matrix_ub_13      0.0290692
_diffrn_orient_matrix_ub_21      0.0563905
_diffrn_orient_matrix_ub_22      -0.0116868
_diffrn_orient_matrix_ub_23      0.0267348
_diffrn_orient_matrix_ub_31      0.0246849
_diffrn_orient_matrix_ub_32      0.0543216
_diffrn_orient_matrix_ub_33      -0.0245697
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_number            116133
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.489
_diffrn_reflns_theta_max         73.4867
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9797
_diffrn_measured_fraction_theta_max 0.9908
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_number_total             32116
_reflns_number_gt                26231
_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)+(0.0638P)²+4.4050P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         32116
_refine_ls_number_parameters     1345
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.05

#----------------------------------------------------------------------------#
#                   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'
S S 0.3331 0.5567 '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
K1 K 0.37544(2) 0.72158(2) 0.81690(2) 0.03116(8) Uani 1 d . .
K2 K 0.34674(2) 0.90373(2) 0.88906(2) 0.03410(9) Uani 1 d . .
K3 K 0.25299(2) 0.98103(2) 0.77509(2) 0.03557(9) Uani 1 d . .
K4 K 0.12781(2) 1.01798(2) 0.84877(2) 0.03480(9) Uani 1 d . .
S1 S 0.34683(2) 0.74943(2) 0.90019(2) 0.03762(11) Uani 1 d . .
S2 S 0.34957(2) 0.87731(2) 0.79571(2) 0.03085(9) Uani 1 d . .
S3 S 0.25451(2) 1.01085(2) 0.87095(2) 0.03447(10) Uani 1 d . .
S4 S 0.13085(2) 0.96433(3) 0.76417(2) 0.04493(13) Uani 1 d . .
Si1 Si 0.31665(2) 0.53449(3) 0.97972(2) 0.02901(10) Uani 1 d . .
Si2 Si 0.24804(2) 0.52609(2) 0.89563(2) 0.02647(10) Uani 1 d . .
Si3 Si 0.51433(2) 0.91036(3) 0.73708(2) 0.02768(10) Uani 1 d . .
Si4 Si 0.42040(2) 0.95742(2) 0.67194(2) 0.02568(9) Uani 1 d . .
Si5 Si 0.33624(2) 1.15171(3) 0.99484(2) 0.03241(11) Uani 1 d . .
Si6 Si 0.27277(2) 1.24685(3) 0.93095(2) 0.03559(12) Uani 1 d . .
Si7 Si -0.02546(2) 0.80432(2) 0.76578(2) 0.02839(10) Uani 1 d . .
Si8 Si -0.04612(2) 0.87582(3) 0.68465(2) 0.02809(10) Uani 1 d . .
Al1 Al 0.31902(2) 0.65494(3) 0.91778(2) 0.02367(10) Uani 1 d . .
Al2 Al 0.39805(2) 0.89953(3) 0.75300(2) 0.02357(10) Uani 1 d . .
Al3 Al 0.27606(2) 1.09149(3) 0.91256(2) 0.02808(11) Uani 1 d . .
Al4 Al 0.05907(2) 0.90862(3) 0.74614(2) 0.02702(11) Uani 1 d . .
O1 O 0.27672(6) 0.49967(7) 0.94080(4) 0.0342(3) Uani 1 d . .
O2 O 0.48389(5) 0.95046(7) 0.69627(4) 0.0314(3) Uani 1 d . .
O3 O 0.31066(6) 1.22292(7) 0.97373(5) 0.0431(3) Uani 1 d . .
O4 O -0.05703(5) 0.82173(7) 0.71972(4) 0.0311(3) Uani 1 d . .
N1 N 0.32299(6) 0.62086(8) 0.96845(4) 0.0262(3) Uani 1 d . .
N2 N 0.28863(6) 0.59026(7) 0.88157(4) 0.0236(3) Uani 1 d . .
N3 N 0.46546(6) 0.86248(8) 0.75481(4) 0.0257(3) Uani 1 d . .
N4 N 0.38080(6) 0.95494(7) 0.70901(4) 0.0238(3) Uani 1 d . .
N5 N 0.33020(6) 1.09020(8) 0.95679(5) 0.0286(3) Uani 1 d . .
N6 N 0.24058(6) 1.17322(8) 0.90934(5) 0.0321(3) Uani 1 d . .
N7 N 0.02005(6) 0.87063(8) 0.78141(5) 0.0267(3) Uani 1 d . .
N8 N 0.02304(6) 0.89346(8) 0.69486(5) 0.0267(3) Uani 1 d . .
C1 C 0.33344(7) 0.66908(9) 1.00154(5) 0.0261(3) Uani 1 d . .
C2 C 0.38742(7) 0.68731(10) 1.01942(5) 0.0287(4) Uani 1 d . .
C3 C 0.39537(8) 0.73372(10) 1.05150(6) 0.0329(4) Uani 1 d . .
H3 H 0.4315 0.7459 1.0639 0.04 Uiso 1 calc . .
C4 C 0.35223(8) 0.76250(10) 1.06581(6) 0.0347(4) Uani 1 d . .
H4 H 0.3587 0.794 1.0878 0.042 Uiso 1 calc . .
C5 C 0.29919(8) 0.74503(10) 1.04785(6) 0.0317(4) Uani 1 d . .
H5 H 0.2695 0.7649 1.0576 0.038 Uiso 1 calc . .
C6 C 0.28907(7) 0.69898(9) 1.01587(5) 0.0279(3) Uani 1 d . .
C7 C 0.43676(7) 0.65892(11) 1.00468(6) 0.0346(4) Uani 1 d . .
H7 H 0.4235 0.6248 0.9828 0.042 Uiso 1 calc . .
C8 C 0.47584(9) 0.62116(14) 1.03838(7) 0.0485(5) Uani 1 d . .
H8A H 0.4915 0.6542 1.0593 0.073 Uiso 1 calc . .
H8B H 0.5051 0.5996 1.0271 0.073 Uiso 1 calc . .
H8C H 0.4558 0.5856 1.0502 0.073 Uiso 1 calc . .
C9 C 0.46693(10) 0.71587(14) 0.98653(8) 0.0507(6) Uani 1 d . .
H9A H 0.4416 0.7392 0.965 0.076 Uiso 1 calc . .
H9B H 0.4968 0.6956 0.9754 0.076 Uiso 1 calc . .
H9C H 0.4816 0.7492 1.0076 0.076 Uiso 1 calc . .
C10 C 0.23074(7) 0.68276(10) 0.99555(6) 0.0315(4) Uani 1 d . .
H10 H 0.2311 0.6369 0.9821 0.038 Uiso 1 calc . .
C11 C 0.21019(8) 0.73555(12) 0.96250(7) 0.0406(5) Uani 1 d . .
H11A H 0.2063 0.7805 0.9749 0.061 Uiso 1 calc . .
H11B H 0.1748 0.7207 0.9472 0.061 Uiso 1 calc . .
H11C H 0.2363 0.7392 0.9443 0.061 Uiso 1 calc . .
C12 C 0.19121(9) 0.67758(14) 1.02481(7) 0.0478(5) Uani 1 d . .
H12A H 0.2052 0.6445 1.0462 0.072 Uiso 1 calc . .
H12B H 0.1556 0.662 1.0102 0.072 Uiso 1 calc . .
H12C H 0.1874 0.7229 1.0368 0.072 Uiso 1 calc . .
C13 C 0.38198(9) 0.48492(12) 0.98752(7) 0.0447(5) Uani 1 d . .
H13A H 0.3741 0.4355 0.9881 0.067 Uiso 1 calc . .
H13B H 0.4048 0.4986 1.0132 0.067 Uiso 1 calc . .
H13C H 0.4012 0.4947 0.9654 0.067 Uiso 1 calc . .
C14 C 0.28764(10) 0.52222(12) 1.02598(7) 0.0455(5) Uani 1 d . .
H14A H 0.2504 0.5403 1.0214 0.068 Uiso 1 calc . .
H14B H 0.31 0.5469 1.0485 0.068 Uiso 1 calc . .
H14C H 0.2872 0.473 1.0324 0.068 Uiso 1 calc . .
C15 C 0.24344(8) 0.45250(10) 0.86009(6) 0.0359(4) Uani 1 d . .
H15A H 0.2797 0.4327 0.8612 0.054 Uiso 1 calc . .
H15B H 0.2291 0.4686 0.8326 0.054 Uiso 1 calc . .
H15C H 0.2191 0.4174 0.8677 0.054 Uiso 1 calc . .
C16 C 0.17914(8) 0.55840(11) 0.89921(7) 0.0384(4) Uani 1 d . .
H16A H 0.1589 0.5221 0.9102 0.058 Uiso 1 calc . .
H16B H 0.1596 0.5714 0.8723 0.058 Uiso 1 calc . .
H16C H 0.1826 0.5987 0.917 0.058 Uiso 1 calc . .
C17 C 0.30563(7) 0.58661(8) 0.84346(5) 0.0239(3) Uani 1 d . .
C18 C 0.27446(7) 0.61685(9) 0.80846(5) 0.0262(3) Uani 1 d . .
C19 C 0.29207(8) 0.60988(10) 0.77193(6) 0.0320(4) Uani 1 d . .
H19 H 0.2707 0.6291 0.7482 0.038 Uiso 1 calc . .
C20 C 0.33979(8) 0.57576(10) 0.76911(6) 0.0346(4) Uani 1 d . .
H20 H 0.3509 0.5716 0.7438 0.042 Uiso 1 calc . .
C21 C 0.37120(8) 0.54776(10) 0.80367(6) 0.0327(4) Uani 1 d . .
H21 H 0.4043 0.5251 0.8019 0.039 Uiso 1 calc . .
C22 C 0.35507(7) 0.55224(9) 0.84083(5) 0.0277(3) Uani 1 d . .
C23 C 0.22210(7) 0.65648(10) 0.80949(6) 0.0300(4) Uani 1 d . .
H23 H 0.2184 0.6617 0.8383 0.036 Uiso 1 calc . .
C24 C 0.22352(8) 0.72832(11) 0.79138(7) 0.0384(4) Uani 1 d . .
H24A H 0.2537 0.7546 0.8071 0.058 Uiso 1 calc . .
H24B H 0.1891 0.752 0.792 0.058 Uiso 1 calc . .
H24C H 0.2287 0.7245 0.7634 0.058 Uiso 1 calc . .
C25 C 0.17247(8) 0.61638(12) 0.78738(7) 0.0425(5) Uani 1 d . .
H25A H 0.1743 0.6126 0.7587 0.064 Uiso 1 calc . .
H25B H 0.1391 0.6407 0.7903 0.064 Uiso 1 calc . .
H25C H 0.1723 0.5702 0.7991 0.064 Uiso 1 calc . .
C26 C 0.39055(7) 0.52016(10) 0.87799(6) 0.0314(4) Uani 1 d . .
H26 H 0.3677 0.5155 0.8992 0.038 Uiso 1 calc . .
C27 C 0.43842(9) 0.56765(12) 0.89475(7) 0.0426(5) Uani 1 d . .
H27A H 0.4619 0.5726 0.8747 0.064 Uiso 1 calc . .
H27B H 0.4594 0.5478 0.9196 0.064 Uiso 1 calc . .
H27C H 0.4246 0.613 0.9006 0.064 Uiso 1 calc . .
C28 C 0.41144(9) 0.44841(11) 0.87010(7) 0.0430(5) Uani 1 d . .
H28A H 0.3808 0.4195 0.8575 0.065 Uiso 1 calc . .
H28B H 0.4291 0.4277 0.8957 0.065 Uiso 1 calc . .
H28C H 0.4378 0.4521 0.852 0.065 Uiso 1 calc . .
C29 C 0.47552(7) 0.79487(9) 0.77171(5) 0.0259(3) Uani 1 d . .
C30 C 0.49860(7) 0.78484(10) 0.81294(6) 0.0299(4) Uani 1 d . .
C31 C 0.50544(8) 0.71734(11) 0.82812(6) 0.0355(4) Uani 1 d . .
H31 H 0.5211 0.7104 0.8558 0.043 Uiso 1 calc . .
C32 C 0.48995(8) 0.66088(10) 0.80381(7) 0.0374(4) Uani 1 d . .
H32 H 0.4946 0.6157 0.8147 0.045 Uiso 1 calc . .
C33 C 0.46756(8) 0.67069(10) 0.76349(7) 0.0351(4) Uani 1 d . .
H33 H 0.4569 0.6318 0.7468 0.042 Uiso 1 calc . .
C34 C 0.46032(7) 0.73647(9) 0.74684(6) 0.0297(4) Uani 1 d . .
C35 C 0.51616(8) 0.84457(11) 0.84127(6) 0.0364(4) Uani 1 d . .
H35 H 0.505 0.8881 0.8261 0.044 Uiso 1 calc . .
C36 C 0.48848(10) 0.84314(14) 0.87785(7) 0.0473(5) Uani 1 d . .
H36A H 0.4489 0.8418 0.8688 0.071 Uiso 1 calc . .
H36B H 0.4985 0.8845 0.8942 0.071 Uiso 1 calc . .
H36C H 0.5003 0.8021 0.8941 0.071 Uiso 1 calc . .
C37 C 0.57825(9) 0.84612(15) 0.85462(8) 0.0530(6) Uani 1 d . .
H37A H 0.5903 0.8047 0.8704 0.079 Uiso 1 calc . .
H37B H 0.5888 0.8871 0.8712 0.079 Uiso 1 calc . .
H37C H 0.5953 0.8475 0.8308 0.079 Uiso 1 calc . .
C38 C 0.43504(8) 0.74359(10) 0.70247(6) 0.0340(4) Uani 1 d . .
H38 H 0.4386 0.7929 0.6948 0.041 Uiso 1 calc . .
C39 C 0.46352(11) 0.69991(15) 0.67514(8) 0.0566(6) Uani 1 d . .
H39A H 0.5025 0.7108 0.6803 0.085 Uiso 1 calc . .
H39B H 0.4479 0.7098 0.6468 0.085 Uiso 1 calc . .
H39C H 0.4585 0.651 0.6807 0.085 Uiso 1 calc . .
C40 C 0.37419(9) 0.72660(13) 0.69537(7) 0.0482(5) Uani 1 d . .
H40A H 0.3693 0.6783 0.7023 0.072 Uiso 1 calc . .
H40B H 0.3581 0.7344 0.6669 0.072 Uiso 1 calc . .
H40C H 0.3562 0.7563 0.7124 0.072 Uiso 1 calc . .
C41 C 0.56960(8) 0.85480(12) 0.72599(7) 0.0430(5) Uani 1 d . .
H41A H 0.5551 0.8235 0.7038 0.065 Uiso 1 calc . .
H41B H 0.5849 0.8279 0.75 0.065 Uiso 1 calc . .
H41C H 0.5982 0.8835 0.7183 0.065 Uiso 1 calc . .
C42 C 0.54270(10) 0.98036(11) 0.77295(7) 0.0430(5) Uani 1 d . .
H42A H 0.5661 1.0103 0.7602 0.065 Uiso 1 calc . .
H42B H 0.564 0.96 0.7975 0.065 Uiso 1 calc . .
H42C H 0.5128 1.0075 0.7799 0.065 Uiso 1 calc . .
C43 C 0.40726(9) 0.88721(11) 0.63345(6) 0.0384(4) Uani 1 d . .
H43A H 0.4404 0.8783 0.6228 0.058 Uiso 1 calc . .
H43B H 0.378 0.9013 0.6114 0.058 Uiso 1 calc . .
H43C H 0.3965 0.8452 0.646 0.058 Uiso 1 calc . .
C44 C 0.40978(8) 1.03821(10) 0.64188(6) 0.0324(4) Uani 1 d . .
H44A H 0.4167 1.078 0.66 0.049 Uiso 1 calc . .
H44B H 0.3722 1.0399 0.6269 0.049 Uiso 1 calc . .
H44C H 0.4349 1.0393 0.6228 0.049 Uiso 1 calc . .
C45 C 0.32955(7) 0.99104(9) 0.70207(5) 0.0262(3) Uani 1 d . .
C46 C 0.28095(7) 0.95686(11) 0.68485(5) 0.0309(4) Uani 1 d . .
C47 C 0.23183(8) 0.99371(12) 0.67855(6) 0.0406(5) Uani 1 d . .
H47 H 0.1989 0.9708 0.6673 0.049 Uiso 1 calc . .
C48 C 0.23041(8) 1.06225(13) 0.68830(7) 0.0459(5) Uani 1 d . .
H48 H 0.1968 1.0864 0.6837 0.055 Uiso 1 calc . .
C49 C 0.27822(8) 1.09603(11) 0.70494(7) 0.0408(5) Uani 1 d . .
H49 H 0.277 1.1435 0.7115 0.049 Uiso 1 calc . .
C50 C 0.32804(7) 1.06152(10) 0.71226(6) 0.0309(4) Uani 1 d . .
C51 C 0.27992(8) 0.88184(11) 0.67259(6) 0.0360(4) Uani 1 d . .
H51 H 0.3181 0.864 0.679 0.043 Uiso 1 calc . .
C52 C 0.24521(10) 0.83868(13) 0.69644(8) 0.0490(5) Uani 1 d . .
H52A H 0.2599 0.8429 0.7254 0.073 Uiso 1 calc . .
H52B H 0.2461 0.7902 0.6884 0.073 Uiso 1 calc . .
H52C H 0.2076 0.8553 0.6907 0.073 Uiso 1 calc . .
C53 C 0.25919(11) 0.87283(16) 0.62735(7) 0.0575(7) Uani 1 d . .
H53A H 0.2207 0.8858 0.6207 0.086 Uiso 1 calc . .
H53B H 0.2633 0.8246 0.6199 0.086 Uiso 1 calc . .
H53C H 0.2803 0.9023 0.6124 0.086 Uiso 1 calc . .
C54 C 0.37920(8) 1.09935(10) 0.73277(6) 0.0349(4) Uani 1 d . .
H54 H 0.4109 1.0776 0.7234 0.042 Uiso 1 calc . .
C55 C 0.38757(10) 1.09000(14) 0.77831(7) 0.0507(6) Uani 1 d . .
H55A H 0.3578 1.1125 0.7885 0.076 Uiso 1 calc . .
H55B H 0.4223 1.1107 0.791 0.076 Uiso 1 calc . .
H55C H 0.388 1.0408 0.7847 0.076 Uiso 1 calc . .
C56 C 0.37924(10) 1.17605(11) 0.72216(9) 0.0522(6) Uani 1 d . .
H56A H 0.3725 1.1815 0.6928 0.078 Uiso 1 calc . .
H56B H 0.4147 1.1961 0.7338 0.078 Uiso 1 calc . .
H56C H 0.3506 1.1996 0.7331 0.078 Uiso 1 calc . .
C57 C 0.36846(7) 1.03383(10) 0.96059(6) 0.0295(4) Uani 1 d . .
C58 C 0.41610(7) 1.04057(11) 0.94408(6) 0.0330(4) Uani 1 d . .
C59 C 0.45228(8) 0.98510(13) 0.94713(6) 0.0421(5) Uani 1 d . .
H59 H 0.4845 0.9892 0.9363 0.05 Uiso 1 calc . .
C60 C 0.44189(9) 0.92426(13) 0.96568(7) 0.0474(5) Uani 1 d . .
H60 H 0.4665 0.8867 0.967 0.057 Uiso 1 calc . .
C61 C 0.39580(10) 0.91818(11) 0.98227(7) 0.0441(5) Uani 1 d . .
H61 H 0.3892 0.8765 0.9953 0.053 Uiso 1 calc . .
C62 C 0.35845(8) 0.97263(10) 0.98024(6) 0.0352(4) Uani 1 d . .
C63 C 0.42733(8) 1.10556(12) 0.92196(6) 0.0383(4) Uani 1 d . .
H63 H 0.4073 1.1442 0.9322 0.046 Uiso 1 calc . .
C64 C 0.40514(10) 1.09825(15) 0.87684(7) 0.0549(6) Uani 1 d . .
H64A H 0.4241 1.0607 0.8659 0.082 Uiso 1 calc . .
H64B H 0.4109 1.1413 0.8631 0.082 Uiso 1 calc . .
H64C H 0.3661 1.0881 0.8725 0.082 Uiso 1 calc . .
C65 C 0.48743(9) 1.12570(15) 0.92841(8) 0.0539(6) Uani 1 d . .
H65A H 0.5025 1.1273 0.9574 0.081 Uiso 1 calc . .
H65B H 0.4909 1.1711 0.9165 0.081 Uiso 1 calc . .
H65C H 0.5074 1.0916 0.9155 0.081 Uiso 1 calc . .
C66 C 0.30881(11) 0.96334(12) 0.99948(8) 0.0475(5) Uani 1 d . .
H66 H 0.2877 1.0074 0.9962 0.057 Uiso 1 calc . .
C67 C 0.27193(12) 0.90632(14) 0.97822(11) 0.0667(8) Uani 1 d . .
H67A H 0.2595 0.9187 0.9498 0.1 Uiso 1 calc . .
H67B H 0.2404 0.9008 0.9913 0.1 Uiso 1 calc . .
H67C H 0.2923 0.863 0.9799 0.1 Uiso 1 calc . .
C68 C 0.32625(16) 0.94909(16) 1.04496(9) 0.0738(9) Uani 1 d . .
H68A H 0.3447 0.9044 1.0489 0.111 Uiso 1 calc . .
H68B H 0.294 0.9485 1.0576 0.111 Uiso 1 calc . .
H68C H 0.3512 0.9854 1.0573 0.111 Uiso 1 calc . .
C69 C 0.40855(9) 1.16454(13) 1.01894(7) 0.0469(5) Uani 1 d . .
H69A H 0.4287 1.1826 0.999 0.07 Uiso 1 calc . .
H69B H 0.4244 1.1204 1.0293 0.07 Uiso 1 calc . .
H69C H 0.4108 1.1973 1.0413 0.07 Uiso 1 calc . .
C70 C 0.29787(10) 1.13241(13) 1.03560(7) 0.0488(5) Uani 1 d . .
H70A H 0.2988 1.1726 1.0533 0.073 Uiso 1 calc . .
H70B H 0.3145 1.0929 1.0514 0.073 Uiso 1 calc . .
H70C H 0.26 1.1215 1.0236 0.073 Uiso 1 calc . .
C71 C 0.22245(10) 1.31200(11) 0.94054(8) 0.0489(6) Uani 1 d . .
H71A H 0.2028 1.2945 0.961 0.073 Uiso 1 calc . .
H71B H 0.1966 1.3212 0.9154 0.073 Uiso 1 calc . .
H71C H 0.2414 1.3547 0.9503 0.073 Uiso 1 calc . .
C72 C 0.32086(10) 1.28409(12) 0.90073(8) 0.0507(6) Uani 1 d . .
H72A H 0.3408 1.3225 0.9156 0.076 Uiso 1 calc . .
H72B H 0.3004 1.3008 0.8749 0.076 Uiso 1 calc . .
H72C H 0.3467 1.2486 0.8958 0.076 Uiso 1 calc . .
C73 C 0.18473(8) 1.17249(10) 0.88890(7) 0.0350(4) Uani 1 d . .
C74 C 0.17069(8) 1.18561(10) 0.84700(7) 0.0403(5) Uani 1 d . .
C75 C 0.11580(9) 1.18159(11) 0.82823(8) 0.0500(6) Uani 1 d . .
H75 H 0.106 1.1902 0.8001 0.06 Uiso 1 calc . .
C76 C 0.07590(9) 1.16550(12) 0.84961(9) 0.0558(7) Uani 1 d . .
H76 H 0.0389 1.163 0.8362 0.067 Uiso 1 calc . .
C77 C 0.08951(9) 1.15296(12) 0.89035(9) 0.0521(6) Uani 1 d . .
H77 H 0.0617 1.1418 0.9049 0.063 Uiso 1 calc . .
C78 C 0.14382(8) 1.15630(10) 0.91095(8) 0.0417(5) Uani 1 d . .
C79 C 0.21240(9) 1.20482(11) 0.82200(7) 0.0435(5) Uani 1 d . .
H79 H 0.2493 1.1996 0.8393 0.052 Uiso 1 calc . .
C80 C 0.20965(16) 1.15794(15) 0.78539(10) 0.0721(9) Uani 1 d . .
H80A H 0.2152 1.11 0.7944 0.108 Uiso 1 calc . .
H80B H 0.2381 1.1712 0.7705 0.108 Uiso 1 calc . .
H80C H 0.1739 1.1625 0.7678 0.108 Uiso 1 calc . .
C81 C 0.20564(11) 1.28013(12) 0.80855(9) 0.0546(6) Uani 1 d . .
H81A H 0.1705 1.286 0.7903 0.082 Uiso 1 calc . .
H81B H 0.2351 1.2929 0.7945 0.082 Uiso 1 calc . .
H81C H 0.207 1.3097 0.8323 0.082 Uiso 1 calc . .
C82 C 0.15729(9) 1.14199(13) 0.95566(8) 0.0486(5) Uani 1 d . .
H82 H 0.1939 1.1626 0.9661 0.058 Uiso 1 calc . .
C83 C 0.16219(11) 1.06396(14) 0.96345(9) 0.0573(6) Uani 1 d . .
H83A H 0.1273 1.0417 0.9526 0.086 Uiso 1 calc . .
H83B H 0.1718 1.0555 0.9926 0.086 Uiso 1 calc . .
H83C H 0.1905 1.045 0.9501 0.086 Uiso 1 calc . .
C84 C 0.11710(15) 1.1741(2) 0.97968(13) 0.0898(12) Uani 1 d . .
H84A H 0.1129 1.2233 0.9733 0.135 Uiso 1 calc . .
H84B H 0.1311 1.1684 1.0086 0.135 Uiso 1 calc . .
H84C H 0.0817 1.1512 0.9724 0.135 Uiso 1 calc . .
C85 C 0.02719(7) 0.89770(9) 0.82156(6) 0.0279(3) Uani 1 d . .
C86 C 0.06675(8) 0.87060(9) 0.85322(6) 0.0318(4) Uani 1 d . .
C87 C 0.07180(8) 0.89879(11) 0.89187(6) 0.0373(4) Uani 1 d . .
H87 H 0.0979 0.88 0.9133 0.045 Uiso 1 calc . .
C88 C 0.03971(9) 0.95342(12) 0.89981(6) 0.0411(5) Uani 1 d . .
H88 H 0.044 0.9721 0.9262 0.049 Uiso 1 calc . .
C89 C 0.00135(8) 0.98031(11) 0.86859(7) 0.0380(4) Uani 1 d . .
H89 H -0.0204 1.0181 0.8738 0.046 Uiso 1 calc . .
C90 C -0.00588(7) 0.95298(10) 0.82986(6) 0.0318(4) Uani 1 d . .
C91 C 0.10356(8) 0.81079(10) 0.84731(6) 0.0381(4) Uani 1 d . .
H91 H 0.0985 0.8011 0.8177 0.046 Uiso 1 calc . .
C92 C 0.16363(9) 0.82790(12) 0.86268(7) 0.0458(5) Uani 1 d . .
H92A H 0.1744 0.866 0.8468 0.069 Uiso 1 calc . .
H92B H 0.1859 0.7873 0.8599 0.069 Uiso 1 calc . .
H92C H 0.169 0.8414 0.8912 0.069 Uiso 1 calc . .
C93 C 0.08704(11) 0.74639(11) 0.86812(8) 0.0531(6) Uani 1 d . .
H93A H 0.0936 0.7538 0.8974 0.08 Uiso 1 calc . .
H93B H 0.1086 0.707 0.862 0.08 Uiso 1 calc . .
H93C H 0.0483 0.737 0.8584 0.08 Uiso 1 calc . .
C94 C -0.04912(8) 0.98405(10) 0.79697(7) 0.0351(4) Uani 1 d . .
H94 H -0.0569 0.9498 0.7745 0.042 Uiso 1 calc . .
C95 C -0.02788(9) 1.04961(11) 0.77996(8) 0.0443(5) Uani 1 d . .
H95A H -0.02 1.0844 0.8013 0.066 Uiso 1 calc . .
H95B H -0.0555 1.0674 0.7578 0.066 Uiso 1 calc . .
H95C H 0.0054 1.039 0.7699 0.066 Uiso 1 calc . .
C96 C -0.10288(9) 0.99890(14) 0.81085(9) 0.0528(6) Uani 1 d . .
H96A H -0.1141 0.958 0.8242 0.079 Uiso 1 calc . .
H96B H -0.131 1.0105 0.7874 0.079 Uiso 1 calc . .
H96C H -0.0979 1.0377 0.8298 0.079 Uiso 1 calc . .
C97 C -0.07618(9) 0.79596(11) 0.79906(7) 0.0411(5) Uani 1 d . .
H97A H -0.0966 0.8391 0.7987 0.062 Uiso 1 calc . .
H97B H -0.0574 0.7861 0.8267 0.062 Uiso 1 calc . .
H97C H -0.1014 0.7583 0.7894 0.062 Uiso 1 calc . .
C98 C 0.00910(8) 0.71962(10) 0.76290(7) 0.0387(4) Uani 1 d . .
H98A H -0.0181 0.6846 0.7523 0.058 Uiso 1 calc . .
H98B H 0.0279 0.7061 0.7899 0.058 Uiso 1 calc . .
H98C H 0.0356 0.7237 0.745 0.058 Uiso 1 calc . .
C99 C -0.09034(8) 0.95234(11) 0.68775(7) 0.0390(4) Uani 1 d . .
H99A H -0.1265 0.9369 0.6911 0.059 Uiso 1 calc . .
H99B H -0.0936 0.9794 0.6629 0.059 Uiso 1 calc . .
H99C H -0.0741 0.9809 0.7109 0.059 Uiso 1 calc . .
C100 C -0.06805(8) 0.83970(11) 0.63326(6) 0.0376(4) Uani 1 d . .
H10A H -0.0445 0.8008 0.6295 0.056 Uiso 1 calc . .
H10B H -0.0654 0.8753 0.6131 0.056 Uiso 1 calc . .
H10C H -0.1058 0.8238 0.63 0.056 Uiso 1 calc . .
C101 C 0.05100(7) 0.90251(10) 0.66149(5) 0.0286(4) Uani 1 d . .
C102 C 0.07277(7) 0.84408(10) 0.64517(6) 0.0327(4) Uani 1 d . .
C103 C 0.09997(9) 0.85292(12) 0.61328(7) 0.0417(5) Uani 1 d . .
H103 H 0.1151 0.814 0.6024 0.05 Uiso 1 calc . .
C104 C 0.10547(9) 0.91753(13) 0.59706(7) 0.0463(5) Uani 1 d . .
H104 H 0.1242 0.9227 0.5752 0.056 Uiso 1 calc . .
C105 C 0.08361(9) 0.97421(12) 0.61275(7) 0.0419(5) Uani 1 d . .
H105 H 0.0874 1.0184 0.6015 0.05 Uiso 1 calc . .
C106 C 0.05591(7) 0.96799(10) 0.64488(6) 0.0330(4) Uani 1 d . .
C107 C 0.06746(8) 0.77227(10) 0.66215(7) 0.0360(4) Uani 1 d . .
H107 H 0.0343 0.7723 0.6747 0.043 Uiso 1 calc . .
C108 C 0.05975(11) 0.71556(13) 0.63002(9) 0.0570(7) Uani 1 d . .
H10D H 0.0292 0.7275 0.6084 0.085 Uiso 1 calc . .
H10E H 0.0522 0.6718 0.6423 0.085 Uiso 1 calc . .
H10F H 0.093 0.7111 0.6188 0.085 Uiso 1 calc . .
C109 C 0.11625(9) 0.75492(12) 0.69551(8) 0.0489(6) Uani 1 d . .
H10G H 0.1492 0.7513 0.6838 0.073 Uiso 1 calc . .
H10H H 0.1097 0.711 0.7081 0.073 Uiso 1 calc . .
H10I H 0.1211 0.7914 0.716 0.073 Uiso 1 calc . .
C110 C 0.03110(8) 1.03227(10) 0.65973(7) 0.0378(4) Uani 1 d . .
H110 H 0.0138 1.0186 0.683 0.045 Uiso 1 calc . .
C111 C -0.01370(10) 1.06150(13) 0.62655(9) 0.0547(6) Uani 1 d . .
H11D H 0.0025 1.0775 0.6039 0.082 Uiso 1 calc . .
H11E H -0.0316 1.1002 0.6374 0.082 Uiso 1 calc . .
H11F H -0.0406 1.0255 0.6172 0.082 Uiso 1 calc . .
C112 C 0.07421(10) 1.08718(12) 0.67490(9) 0.0526(6) Uani 1 d . .
H11G H 0.102 1.0676 0.6963 0.079 Uiso 1 calc . .
H11H H 0.0569 1.1266 0.6856 0.079 Uiso 1 calc . .
H11I H 0.0912 1.1024 0.6525 0.079 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.

 Several poorly defined solvent molecules are present in the unit cell, with
 electron density patterns indicative of linear and cyclic arrangements of 
 carbon atoms. From the experimental procedure, both hexane and toluene may been
 in contact with the crystals and the formula was therefore approximated as
 containing 3 x hexane and 3 x toluene. This solvents were treated as a diffuse
 contribution to the overall scattering without specific atom positions by 
 SQUEEZE/PLATON

 Details as follows: 

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000 -0.006  0.000      2105       262 ' '
   2  1.000 -0.105  0.500      2103       262 ' '
_platon_squeeze_details

;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 S1 3.0753(6) . ?
K1 S2 3.1458(6) . ?
K1 C19 3.187(2) . ?
K1 C31 3.2029(19) . ?
K1 C32 3.2040(19) . ?
K1 C18 3.2130(17) . ?
K1 C20 3.297(2) . ?
K1 C33 3.331(2) . ?
K1 C30 3.3423(18) . ?
K1 C17 3.3629(17) . ?
K1 C21 3.4033(19) . ?
K1 C22 3.4462(18) . ?
K2 S1 3.0191(6) . ?
K2 S3 3.0803(6) . ?
K2 C61 3.164(2) . ?
K2 C60 3.191(2) . ?
K2 S2 3.2043(6) . ?
K2 C62 3.316(2) . ?
K2 C59 3.369(2) . ?
K2 C57 3.4645(19) . ?
K2 C58 3.507(2) . ?
K2 K3 4.3734(6) . ?
K3 S4 3.0247(6) . ?
K3 S2 3.1211(6) . ?
K3 C47 3.208(2) . ?
K3 S3 3.2778(7) . ?
K3 C48 3.279(2) . ?
K3 C46 3.2831(19) . ?
K3 C49 3.398(2) . ?
K3 C45 3.3989(18) . ?
K3 C50 3.4584(19) . ?
K3 K4 4.4082(6) . ?
K4 S4 3.0521(7) . ?
K4 S3 3.1187(6) . ?
K4 C76 3.147(2) . ?
K4 C87 3.194(2) . ?
K4 C77 3.203(2) . ?
K4 C75 3.253(2) . ?
K4 C86 3.2601(19) . ?
K4 C88 3.290(2) . ?
K4 C78 3.384(2) . ?
K4 C85 3.4288(17) . ?
K4 C74 3.431(2) . ?
K4 C89 3.433(2) . ?
S1 Al1 2.0873(7) . ?
S2 Al2 2.0957(7) . ?
S3 Al3 2.1039(7) . ?
S4 Al4 2.0857(7) . ?
Si1 O1 1.6381(14) . ?
Si1 N1 1.7332(15) . ?
Si1 C14 1.856(2) . ?
Si1 C13 1.872(2) . ?
Si2 O1 1.6390(14) . ?
Si2 N2 1.7288(14) . ?
Si2 C15 1.855(2) . ?
Si2 C16 1.859(2) . ?
Si3 O2 1.6385(13) . ?
Si3 N3 1.7298(15) . ?
Si3 C41 1.847(2) . ?
Si3 C42 1.868(2) . ?
Si4 O2 1.6497(13) . ?
Si4 N4 1.7362(15) . ?
Si4 C44 1.8595(19) . ?
Si4 C43 1.868(2) . ?
Si5 O3 1.6297(15) . ?
Si5 N5 1.7387(16) . ?
Si5 C69 1.854(2) . ?
Si5 C70 1.857(2) . ?
Si6 O3 1.6372(15) . ?
Si6 N6 1.7324(16) . ?
Si6 C71 1.855(2) . ?
Si6 C72 1.863(3) . ?
Si7 O4 1.6397(13) . ?
Si7 N7 1.7335(15) . ?
Si7 C97 1.853(2) . ?
Si7 C98 1.869(2) . ?
Si8 O4 1.6428(14) . ?
Si8 N8 1.7331(14) . ?
Si8 C100 1.854(2) . ?
Si8 C99 1.867(2) . ?
Al1 N2 1.8154(15) . ?
Al1 N1 1.8182(15) . ?
Al2 N4 1.8175(15) . ?
Al2 N3 1.8234(15) . ?
Al3 N6 1.8113(16) . ?
Al3 N5 1.8158(16) . ?
Al4 N8 1.8170(15) . ?
Al4 N7 1.8304(16) . ?
N1 C1 1.442(2) . ?
N2 C17 1.430(2) . ?
N3 C29 1.435(2) . ?
N4 C45 1.441(2) . ?
N5 C57 1.444(2) . ?
N6 C73 1.437(2) . ?
N7 C85 1.432(2) . ?
N8 C101 1.444(2) . ?
C1 C2 1.416(2) . ?
C1 C6 1.416(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.518(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.95 . ?
C4 C5 1.392(3) . ?
C4 H4 0.95 . ?
C5 C6 1.387(3) . ?
C5 H5 0.95 . ?
C6 C10 1.523(2) . ?
C7 C9 1.530(3) . ?
C7 C8 1.538(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.527(3) . ?
C10 C11 1.530(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.414(2) . ?
C17 C22 1.423(2) . ?
C18 C19 1.391(3) . ?
C18 C23 1.525(2) . ?
C19 C20 1.384(3) . ?
C19 H19 0.95 . ?
C20 C21 1.388(3) . ?
C20 H20 0.95 . ?
C21 C22 1.390(3) . ?
C21 H21 0.95 . ?
C22 C26 1.525(2) . ?
C23 C24 1.526(3) . ?
C23 C25 1.534(3) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C28 1.529(3) . ?
C26 C27 1.532(3) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.415(3) . ?
C29 C34 1.419(3) . ?
C30 C31 1.406(3) . ?
C30 C35 1.514(3) . ?
C31 C32 1.380(3) . ?
C31 H31 0.95 . ?
C32 C33 1.383(3) . ?
C32 H32 0.95 . ?
C33 C34 1.393(3) . ?
C33 H33 0.95 . ?
C34 C38 1.517(3) . ?
C35 C36 1.525(3) . ?
C35 C37 1.534(3) . ?
C35 H35 1 . ?
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 1.525(3) . ?
C38 C40 1.531(3) . ?
C38 H38 1 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C46 1.410(2) . ?
C45 C50 1.413(3) . ?
C46 C47 1.403(3) . ?
C46 C51 1.513(3) . ?
C47 C48 1.373(3) . ?
C47 H47 0.95 . ?
C48 C49 1.386(3) . ?
C48 H48 0.95 . ?
C49 C50 1.395(3) . ?
C49 H49 0.95 . ?
C50 C54 1.523(3) . ?
C51 C53 1.526(3) . ?
C51 C52 1.538(3) . ?
C51 H51 1 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 C55 1.522(3) . ?
C54 C56 1.532(3) . ?
C54 H54 1 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 C62 1.406(3) . ?
C57 C58 1.414(3) . ?
C58 C59 1.398(3) . ?
C58 C63 1.519(3) . ?
C59 C60 1.384(4) . ?
C59 H59 0.95 . ?
C60 C61 1.378(4) . ?
C60 H60 0.95 . ?
C61 C62 1.404(3) . ?
C61 H61 0.95 . ?
C62 C66 1.516(3) . ?
C63 C64 1.525(3) . ?
C63 C65 1.528(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 . ?
C66 C67 1.530(4) . ?
C66 C68 1.539(4) . ?
C66 H66 1 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 C78 1.409(3) . ?
C73 C74 1.413(3) . ?
C74 C75 1.401(3) . ?
C74 C79 1.507(3) . ?
C75 C76 1.373(4) . ?
C75 H75 0.95 . ?
C76 C77 1.374(4) . ?
C76 H76 0.95 . ?
C77 C78 1.405(3) . ?
C77 H77 0.95 . ?
C78 C82 1.508(4) . ?
C79 C80 1.525(3) . ?
C79 C81 1.531(3) . ?
C79 H79 1 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 C84 1.538(4) . ?
C82 C83 1.539(4) . ?
C82 H82 1 . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C85 C86 1.413(3) . ?
C85 C90 1.415(3) . ?
C86 C87 1.397(3) . ?
C86 C91 1.518(3) . ?
C87 C88 1.386(3) . ?
C87 H87 0.95 . ?
C88 C89 1.386(3) . ?
C88 H88 0.95 . ?
C89 C90 1.390(3) . ?
C89 H89 0.95 . ?
C90 C94 1.520(3) . ?
C91 C93 1.529(3) . ?
C91 C92 1.530(3) . ?
C91 H91 1 . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
C93 H93A 0.98 . ?
C93 H93B 0.98 . ?
C93 H93C 0.98 . ?
C94 C95 1.532(3) . ?
C94 C96 1.532(3) . ?
C94 H94 1 . ?
C95 H95A 0.98 . ?
C95 H95B 0.98 . ?
C95 H95C 0.98 . ?
C96 H96A 0.98 . ?
C96 H96B 0.98 . ?
C96 H96C 0.98 . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
C98 H98A 0.98 . ?
C98 H98B 0.98 . ?
C98 H98C 0.98 . ?
C99 H99A 0.98 . ?
C99 H99B 0.98 . ?
C99 H99C 0.98 . ?
C100 H10A 0.98 . ?
C100 H10B 0.98 . ?
C100 H10C 0.98 . ?
C101 C106 1.404(3) . ?
C101 C102 1.414(3) . ?
C102 C103 1.387(3) . ?
C102 C107 1.523(3) . ?
C103 C104 1.386(3) . ?
C103 H103 0.95 . ?
C104 C105 1.378(3) . ?
C104 H104 0.95 . ?
C105 C106 1.397(3) . ?
C105 H105 0.95 . ?
C106 C110 1.520(3) . ?
C107 C108 1.531(3) . ?
C107 C109 1.533(3) . ?
C107 H107 1 . ?
C108 H10D 0.98 . ?
C108 H10E 0.98 . ?
C108 H10F 0.98 . ?
C109 H10G 0.98 . ?
C109 H10H 0.98 . ?
C109 H10I 0.98 . ?
C110 C112 1.534(3) . ?
C110 C111 1.535(3) . ?
C110 H110 1 . ?
C111 H11D 0.98 . ?
C111 H11E 0.98 . ?
C111 H11F 0.98 . ?
C112 H11G 0.98 . ?
C112 H11H 0.98 . ?
C112 H11I 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
S1 K1 S2 88.008(16) . . ?
S1 K1 C19 108.08(4) . . ?
S2 K1 C19 117.25(4) . . ?
S1 K1 C31 107.62(4) . . ?
S2 K1 C31 102.25(4) . . ?
C19 K1 C31 126.66(5) . . ?
S1 K1 C32 123.98(4) . . ?
S2 K1 C32 118.23(4) . . ?
C19 K1 C32 101.87(5) . . ?
C31 K1 C32 24.88(6) . . ?
S1 K1 C18 82.97(4) . . ?
S2 K1 C18 117.62(3) . . ?
C19 K1 C18 25.10(5) . . ?
C31 K1 C18 139.27(5) . . ?
C32 K1 C18 117.59(5) . . ?
S1 K1 C20 120.65(4) . . ?
S2 K1 C20 133.58(4) . . ?
C19 K1 C20 24.58(5) . . ?
C31 K1 C20 102.15(5) . . ?
C32 K1 C20 77.46(5) . . ?
C18 K1 C20 43.75(5) . . ?
S1 K1 C33 148.23(4) . . ?
S2 K1 C33 107.20(4) . . ?
C19 K1 C33 89.88(5) . . ?
C31 K1 C33 42.77(5) . . ?
C32 K1 C33 24.33(5) . . ?
C18 K1 C33 112.13(5) . . ?
C20 K1 C33 68.38(5) . . ?
S1 K1 C30 110.31(4) . . ?
S2 K1 C30 77.83(3) . . ?
C19 K1 C30 139.12(5) . . ?
C31 K1 C30 24.68(5) . . ?
C32 K1 C30 43.53(5) . . ?
C18 K1 C30 160.74(5) . . ?
C20 K1 C30 117.53(5) . . ?
C33 K1 C30 49.50(5) . . ?
S1 K1 C17 70.83(3) . . ?
S2 K1 C17 135.62(3) . . ?
C19 K1 C17 43.16(4) . . ?
C31 K1 C17 121.00(5) . . ?
C32 K1 C17 105.82(5) . . ?
C18 K1 C17 24.70(4) . . ?
C20 K1 C17 49.83(5) . . ?
C33 K1 C17 111.09(5) . . ?
C30 K1 C17 145.67(4) . . ?
S1 K1 C21 106.70(4) . . ?
S2 K1 C21 157.42(4) . . ?
C19 K1 C21 42.39(5) . . ?
C31 K1 C21 89.76(5) . . ?
C32 K1 C21 67.89(5) . . ?
C18 K1 C21 49.93(5) . . ?
C20 K1 C21 23.84(5) . . ?
C33 K1 C21 69.06(5) . . ?
C30 K1 C21 111.42(5) . . ?
C17 K1 C21 42.04(4) . . ?
S1 K1 C22 83.32(3) . . ?
S2 K1 C22 159.56(3) . . ?
C19 K1 C22 49.45(5) . . ?
C31 K1 C22 98.02(5) . . ?
C32 K1 C22 81.77(5) . . ?
C18 K1 C22 42.99(4) . . ?
C20 K1 C22 42.00(5) . . ?
C33 K1 C22 89.52(5) . . ?
C30 K1 C22 122.55(5) . . ?
C17 K1 C22 24.08(4) . . ?
C21 K1 C22 23.41(4) . . ?
S1 K2 S3 132.65(2) . . ?
S1 K2 C61 88.48(4) . . ?
S3 K2 C61 105.82(4) . . ?
S1 K2 C60 92.31(5) . . ?
S3 K2 C60 119.50(4) . . ?
C61 K2 C60 25.05(6) . . ?
S1 K2 S2 87.922(16) . . ?
S3 K2 S2 93.888(16) . . ?
C61 K2 S2 156.10(5) . . ?
C60 K2 S2 131.65(5) . . ?
S1 K2 C62 106.68(4) . . ?
S3 K2 C62 80.98(4) . . ?
C61 K2 C62 24.88(5) . . ?
C60 K2 C62 43.65(5) . . ?
S2 K2 C62 164.08(4) . . ?
S1 K2 C59 114.27(4) . . ?
S3 K2 C59 105.90(4) . . ?
C61 K2 C59 42.81(6) . . ?
C60 K2 C59 24.17(6) . . ?
S2 K2 C59 119.09(4) . . ?
C62 K2 C59 49.39(5) . . ?
S1 K2 C57 129.83(3) . . ?
S3 K2 C57 70.06(3) . . ?
C61 K2 C57 42.52(5) . . ?
C60 K2 C57 49.45(5) . . ?
S2 K2 C57 140.49(4) . . ?
C62 K2 C57 23.80(5) . . ?
C59 K2 C57 41.45(5) . . ?
S1 K2 C58 134.21(4) . . ?
S3 K2 C58 82.56(3) . . ?
C61 K2 C58 49.21(5) . . ?
C60 K2 C58 42.08(5) . . ?
S2 K2 C58 122.74(4) . . ?
C62 K2 C58 41.86(5) . . ?
C59 K2 C58 23.35(5) . . ?
C57 K2 C58 23.39(4) . . ?
S1 K2 K3 115.946(16) . . ?
S3 K2 K3 48.448(12) . . ?
C61 K2 K3 152.37(4) . . ?
C60 K2 K3 149.69(5) . . ?
S2 K2 K3 45.476(11) . . ?
C62 K2 K3 128.00(4) . . ?
C59 K2 K3 125.55(4) . . ?
C57 K2 K3 110.46(3) . . ?
C58 K2 K3 109.56(3) . . ?
S1 K2 K1 43.904(12) . . ?
S3 K2 K1 128.552(15) . . ?
C61 K2 K1 122.98(4) . . ?
C60 K2 K1 111.81(4) . . ?
S2 K2 K1 45.250(11) . . ?
C62 K2 K1 146.83(4) . . ?
C59 K2 K1 120.25(4) . . ?
C57 K2 K1 160.88(3) . . ?
C58 K2 K1 141.33(3) . . ?
K3 K2 K1 84.637(11) . . ?
S4 K3 S2 132.80(2) . . ?
S4 K3 C47 85.15(4) . . ?
S2 K3 C47 104.36(4) . . ?
S4 K3 S3 87.844(17) . . ?
S2 K3 S3 91.707(15) . . ?
C47 K3 S3 163.05(5) . . ?
S4 K3 C48 86.74(4) . . ?
S2 K3 C48 120.32(4) . . ?
C47 K3 C48 24.40(6) . . ?
S3 K3 C48 139.80(5) . . ?
S4 K3 C46 105.00(4) . . ?
S2 K3 C46 79.80(4) . . ?
C47 K3 C46 24.93(5) . . ?
S3 K3 C46 167.15(4) . . ?
C48 K3 C46 43.27(6) . . ?
S4 K3 C49 107.56(4) . . ?
S2 K3 C49 109.97(4) . . ?
C47 K3 C49 42.23(6) . . ?
S3 K3 C49 127.00(4) . . ?
C48 K3 C49 23.88(6) . . ?
C46 K3 C49 49.32(5) . . ?
S4 K3 C45 127.74(3) . . ?
S2 K3 C45 71.34(3) . . ?
C47 K3 C45 42.91(4) . . ?
S3 K3 C45 143.28(3) . . ?
C48 K3 C45 49.54(5) . . ?
C46 K3 C45 24.28(4) . . ?
C49 K3 C45 41.73(5) . . ?
S4 K3 C50 128.79(4) . . ?
S2 K3 C50 86.63(3) . . ?
C47 K3 C50 49.30(5) . . ?
S3 K3 C50 128.18(4) . . ?
C48 K3 C50 42.05(5) . . ?
C46 K3 C50 42.36(5) . . ?
C49 K3 C50 23.46(5) . . ?
C45 K3 C50 23.77(4) . . ?
S4 K3 K2 115.584(18) . . ?
S2 K3 K2 47.051(11) . . ?
C47 K3 K2 151.26(4) . . ?
S3 K3 K2 44.691(11) . . ?
C48 K3 K2 157.41(4) . . ?
C46 K3 K2 126.38(3) . . ?
C49 K3 K2 134.30(4) . . ?
C45 K3 K2 112.01(3) . . ?
C50 K3 K2 115.52(3) . . ?
S4 K3 K4 43.742(13) . . ?
S2 K3 K4 125.564(15) . . ?
C47 K3 K4 124.13(4) . . ?
S3 K3 K4 44.956(11) . . ?
C48 K3 K4 113.84(4) . . ?
C46 K3 K4 147.60(3) . . ?
C49 K3 K4 122.06(4) . . ?
C45 K3 K4 163.05(3) . . ?
C50 K3 K4 142.89(3) . . ?
K2 K3 K4 83.125(11) . . ?
S4 K4 S3 90.316(17) . . ?
S4 K4 C76 113.71(6) . . ?
S3 K4 C76 116.13(4) . . ?
S4 K4 C87 105.60(4) . . ?
S3 K4 C87 111.83(4) . . ?
C76 K4 C87 115.99(7) . . ?
S4 K4 C77 138.67(6) . . ?
S3 K4 C77 107.79(4) . . ?
C76 K4 C77 24.97(8) . . ?
C87 K4 C77 101.56(7) . . ?
S4 K4 C75 98.73(5) . . ?
S3 K4 C75 98.23(4) . . ?
C76 K4 C75 24.70(7) . . ?
C87 K4 C75 140.69(7) . . ?
C77 K4 C75 43.20(8) . . ?
S4 K4 C86 80.69(4) . . ?
S3 K4 C86 114.43(4) . . ?
C76 K4 C86 126.93(6) . . ?
C87 K4 C86 24.98(5) . . ?
C77 K4 C86 121.10(6) . . ?
C75 K4 C86 147.32(5) . . ?
S4 K4 C88 119.78(4) . . ?
S3 K4 C88 127.46(4) . . ?
C76 K4 C88 91.37(7) . . ?
C87 K4 C88 24.64(6) . . ?
C77 K4 C88 78.31(6) . . ?
C75 K4 C88 116.07(7) . . ?
C86 K4 C88 43.59(5) . . ?
S4 K4 C78 146.02(5) . . ?
S3 K4 C78 83.72(4) . . ?
C76 K4 C78 43.36(6) . . ?
C87 K4 C78 107.67(6) . . ?
C77 K4 C78 24.44(5) . . ?
C75 K4 C78 49.64(6) . . ?
C86 K4 C78 132.03(6) . . ?
C88 K4 C78 89.46(6) . . ?
S4 K4 C85 70.36(3) . . ?
S3 K4 C85 134.04(3) . . ?
C76 K4 C85 109.82(5) . . ?
C87 K4 C85 42.74(5) . . ?
C77 K4 C85 114.16(5) . . ?
C75 K4 C85 125.06(5) . . ?
C86 K4 C85 24.23(4) . . ?
C88 K4 C85 49.48(5) . . ?
C78 K4 C85 134.53(5) . . ?
S4 K4 C74 104.15(4) . . ?
S3 K4 C74 74.89(4) . . ?
C76 K4 C74 42.91(6) . . ?
C87 K4 C74 149.40(6) . . ?
C77 K4 C74 49.59(6) . . ?
C75 K4 C74 24.01(5) . . ?
C86 K4 C74 169.77(5) . . ?
C88 K4 C74 127.81(6) . . ?
C78 K4 C74 42.03(6) . . ?
C85 K4 C74 149.03(5) . . ?
S4 K4 C89 107.21(4) . . ?
S3 K4 C89 151.13(4) . . ?
C76 K4 C89 78.19(6) . . ?
C87 K4 C89 42.06(5) . . ?
C77 K4 C89 74.12(6) . . ?
C75 K4 C89 101.43(6) . . ?
C86 K4 C89 49.25(5) . . ?
C88 K4 C89 23.67(5) . . ?
C78 K4 C89 93.09(5) . . ?
C85 K4 C89 41.44(5) . . ?
C74 K4 C89 120.53(5) . . ?
Al1 S1 K2 156.21(3) . . ?
Al1 S1 K1 104.63(2) . . ?
K2 S1 K1 93.191(17) . . ?
Al2 S2 K3 103.76(2) . . ?
Al2 S2 K1 103.49(2) . . ?
K3 S2 K1 142.008(19) . . ?
Al2 S2 K2 139.97(3) . . ?
K3 S2 K2 87.473(15) . . ?
K1 S2 K2 88.415(15) . . ?
Al3 S3 K2 106.39(2) . . ?
Al3 S3 K4 104.34(2) . . ?
K2 S3 K4 140.05(2) . . ?
Al3 S3 K3 138.01(3) . . ?
K2 S3 K3 86.861(16) . . ?
K4 S3 K3 87.091(15) . . ?
Al4 S4 K3 152.25(3) . . ?
Al4 S4 K4 106.12(3) . . ?
K3 S4 K4 93.007(17) . . ?
O1 Si1 N1 106.89(7) . . ?
O1 Si1 C14 110.18(10) . . ?
N1 Si1 C14 112.03(9) . . ?
O1 Si1 C13 106.52(10) . . ?
N1 Si1 C13 114.50(9) . . ?
C14 Si1 C13 106.58(11) . . ?
O1 Si2 N2 107.69(7) . . ?
O1 Si2 C15 108.82(8) . . ?
N2 Si2 C15 110.24(8) . . ?
O1 Si2 C16 107.07(9) . . ?
N2 Si2 C16 111.97(9) . . ?
C15 Si2 C16 110.89(9) . . ?
O2 Si3 N3 107.40(7) . . ?
O2 Si3 C41 110.74(9) . . ?
N3 Si3 C41 111.16(9) . . ?
O2 Si3 C42 104.94(9) . . ?
N3 Si3 C42 111.95(9) . . ?
C41 Si3 C42 110.43(11) . . ?
O2 Si4 N4 105.42(7) . . ?
O2 Si4 C44 111.44(8) . . ?
N4 Si4 C44 111.96(8) . . ?
O2 Si4 C43 108.20(9) . . ?
N4 Si4 C43 115.52(9) . . ?
C44 Si4 C43 104.38(9) . . ?
O3 Si5 N5 106.73(8) . . ?
O3 Si5 C69 110.34(10) . . ?
N5 Si5 C69 110.95(9) . . ?
O3 Si5 C70 106.23(11) . . ?
N5 Si5 C70 115.01(10) . . ?
C69 Si5 C70 107.47(11) . . ?
O3 Si6 N6 106.40(8) . . ?
O3 Si6 C71 109.79(10) . . ?
N6 Si6 C71 111.06(9) . . ?
O3 Si6 C72 105.45(10) . . ?
N6 Si6 C72 112.76(10) . . ?
C71 Si6 C72 111.10(12) . . ?
O4 Si7 N7 107.82(7) . . ?
O4 Si7 C97 109.27(9) . . ?
N7 Si7 C97 111.49(9) . . ?
O4 Si7 C98 106.07(9) . . ?
N7 Si7 C98 112.69(8) . . ?
C97 Si7 C98 109.32(10) . . ?
O4 Si8 N8 106.16(7) . . ?
O4 Si8 C100 111.80(8) . . ?
N8 Si8 C100 111.63(9) . . ?
O4 Si8 C99 106.72(9) . . ?
N8 Si8 C99 114.29(9) . . ?
C100 Si8 C99 106.24(10) . . ?
N2 Al1 N1 108.80(7) . . ?
N2 Al1 S1 122.45(5) . . ?
N1 Al1 S1 128.69(6) . . ?
N4 Al2 N3 109.65(7) . . ?
N4 Al2 S2 127.17(5) . . ?
N3 Al2 S2 123.17(5) . . ?
N6 Al3 N5 110.00(8) . . ?
N6 Al3 S3 123.44(6) . . ?
N5 Al3 S3 126.54(6) . . ?
N8 Al4 N7 108.90(7) . . ?
N8 Al4 S4 127.34(6) . . ?
N7 Al4 S4 123.68(5) . . ?
Si1 O1 Si2 135.19(8) . . ?
Si3 O2 Si4 135.06(8) . . ?
Si5 O3 Si6 137.74(10) . . ?
Si7 O4 Si8 134.31(8) . . ?
C1 N1 Si1 117.97(11) . . ?
C1 N1 Al1 117.45(11) . . ?
Si1 N1 Al1 124.57(9) . . ?
C17 N2 Si2 120.03(11) . . ?
C17 N2 Al1 118.76(11) . . ?
Si2 N2 Al1 120.47(8) . . ?
C29 N3 Si3 123.15(11) . . ?
C29 N3 Al2 117.78(11) . . ?
Si3 N3 Al2 119.06(8) . . ?
C45 N4 Si4 118.72(11) . . ?
C45 N4 Al2 119.16(11) . . ?
Si4 N4 Al2 121.64(8) . . ?
C57 N5 Si5 119.43(12) . . ?
C57 N5 Al3 117.54(12) . . ?
Si5 N5 Al3 123.00(9) . . ?
C73 N6 Si6 122.86(12) . . ?
C73 N6 Al3 116.18(12) . . ?
Si6 N6 Al3 120.95(9) . . ?
C85 N7 Si7 121.16(12) . . ?
C85 N7 Al4 118.71(11) . . ?
Si7 N7 Al4 120.12(9) . . ?
C101 N8 Si8 118.77(11) . . ?
C101 N8 Al4 119.75(11) . . ?
Si8 N8 Al4 121.22(9) . . ?
C2 C1 C6 119.86(17) . . ?
C2 C1 N1 120.72(16) . . ?
C6 C1 N1 119.41(15) . . ?
C3 C2 C1 118.51(17) . . ?
C3 C2 C7 118.91(17) . . ?
C1 C2 C7 122.57(17) . . ?
C4 C3 C2 121.80(17) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.51(18) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.96(18) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.35(17) . . ?
C5 C6 C10 120.13(17) . . ?
C1 C6 C10 120.49(16) . . ?
C2 C7 C9 111.18(18) . . ?
C2 C7 C8 111.92(17) . . ?
C9 C7 C8 110.34(18) . . ?
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 C12 113.88(16) . . ?
C6 C10 C11 110.54(16) . . ?
C12 C10 C11 110.23(17) . . ?
C6 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.43(16) . . ?
C18 C17 N2 121.29(15) . . ?
C22 C17 N2 119.28(15) . . ?
C18 C17 K1 71.70(9) . . ?
C22 C17 K1 81.24(10) . . ?
N2 C17 K1 117.28(10) . . ?
C19 C18 C17 118.83(16) . . ?
C19 C18 C23 119.09(16) . . ?
C17 C18 C23 122.08(16) . . ?
C19 C18 K1 76.41(11) . . ?
C17 C18 K1 83.60(10) . . ?
C23 C18 K1 110.04(11) . . ?
C20 C19 C18 121.94(17) . . ?
C20 C19 K1 82.14(12) . . ?
C18 C19 K1 78.49(10) . . ?
C20 C19 H19 119 . . ?
C18 C19 H19 119 . . ?
K1 C19 H19 110.3 . . ?
C19 C20 C21 119.23(18) . . ?
C19 C20 K1 73.28(11) . . ?
C21 C20 K1 82.40(12) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
K1 C20 H20 114.5 . . ?
C20 C21 C22 121.22(18) . . ?
C20 C21 K1 73.76(11) . . ?
C22 C21 K1 80.03(11) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
K1 C21 H21 117.5 . . ?
C21 C22 C17 119.30(16) . . ?
C21 C22 C26 119.52(16) . . ?
C17 C22 C26 121.18(16) . . ?
C21 C22 K1 76.57(11) . . ?
C17 C22 K1 74.68(10) . . ?
C26 C22 K1 119.55(12) . . ?
C18 C23 C24 111.54(16) . . ?
C18 C23 C25 110.63(16) . . ?
C24 C23 C25 110.31(16) . . ?
C18 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C25 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 C28 113.19(17) . . ?
C22 C26 C27 110.50(16) . . ?
C28 C26 C27 110.10(17) . . ?
C22 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
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 . . ?
C30 C29 C34 119.03(16) . . ?
C30 C29 N3 121.67(16) . . ?
C34 C29 N3 119.26(16) . . ?
C30 C29 K1 72.92(10) . . ?
C34 C29 K1 78.30(10) . . ?
N3 C29 K1 117.55(10) . . ?
C31 C30 C29 119.04(18) . . ?
C31 C30 C35 118.90(17) . . ?
C29 C30 C35 122.06(17) . . ?
C31 C30 K1 72.10(10) . . ?
C29 C30 K1 83.21(10) . . ?
C35 C30 K1 114.58(12) . . ?
C32 C31 C30 121.52(18) . . ?
C32 C31 K1 77.61(11) . . ?
C30 C31 K1 83.22(11) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
K1 C31 H31 109.9 . . ?
C31 C32 C33 119.42(18) . . ?
C31 C32 K1 77.51(11) . . ?
C33 C32 K1 83.00(12) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
K1 C32 H32 109.6 . . ?
C32 C33 C34 121.37(19) . . ?
C32 C33 K1 72.67(11) . . ?
C34 C33 K1 84.01(11) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
K1 C33 H33 114.2 . . ?
C33 C34 C29 119.61(18) . . ?
C33 C34 C38 118.66(18) . . ?
C29 C34 C38 121.72(16) . . ?
C33 C34 K1 72.48(11) . . ?
C29 C34 K1 78.12(10) . . ?
C38 C34 K1 118.96(12) . . ?
C30 C35 C36 112.02(18) . . ?
C30 C35 C37 110.94(18) . . ?
C36 C35 C37 110.60(18) . . ?
C30 C35 H35 107.7 . . ?
C36 C35 H35 107.7 . . ?
C37 C35 H35 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 112.98(18) . . ?
C34 C38 C40 110.59(17) . . ?
C39 C38 C40 110.46(19) . . ?
C34 C38 H38 107.5 . . ?
C39 C38 H38 107.5 . . ?
C40 C38 H38 107.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 119.70(17) . . ?
C46 C45 N4 120.62(17) . . ?
C50 C45 N4 119.68(16) . . ?
C46 C45 K3 73.25(10) . . ?
C50 C45 K3 80.48(10) . . ?
N4 C45 K3 117.40(10) . . ?
C47 C46 C45 118.98(19) . . ?
C47 C46 C51 118.70(18) . . ?
C45 C46 C51 122.32(17) . . ?
C47 C46 K3 74.56(12) . . ?
C45 C46 K3 82.46(11) . . ?
C51 C46 K3 113.29(11) . . ?
C48 C47 C46 121.3(2) . . ?
C48 C47 K3 80.68(14) . . ?
C46 C47 K3 80.52(11) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
K3 C47 H47 109.5 . . ?
C47 C48 C49 119.75(19) . . ?
C47 C48 K3 74.91(13) . . ?
C49 C48 K3 82.88(13) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
K3 C48 H48 112.5 . . ?
C48 C49 C50 121.2(2) . . ?
C48 C49 K3 73.25(13) . . ?
C50 C49 K3 80.69(12) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
K3 C49 H49 117.3 . . ?
C49 C50 C45 119.07(18) . . ?
C49 C50 C54 119.63(19) . . ?
C45 C50 C54 121.24(16) . . ?
C49 C50 K3 75.84(12) . . ?
C45 C50 K3 75.76(10) . . ?
C54 C50 K3 116.50(12) . . ?
C46 C51 C53 111.6(2) . . ?
C46 C51 C52 111.33(18) . . ?
C53 C51 C52 109.99(19) . . ?
C46 C51 H51 107.9 . . ?
C53 C51 H51 107.9 . . ?
C52 C51 H51 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C50 110.16(17) . . ?
C55 C54 C56 110.2(2) . . ?
C50 C54 C56 113.60(18) . . ?
C55 C54 H54 107.5 . . ?
C50 C54 H54 107.5 . . ?
C56 C54 H54 107.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 120.16(17) . . ?
C62 C57 N5 120.58(17) . . ?
C58 C57 N5 119.27(17) . . ?
C62 C57 K2 72.16(11) . . ?
C58 C57 K2 79.98(11) . . ?
N5 C57 K2 118.48(11) . . ?
C59 C58 C57 118.80(19) . . ?
C59 C58 C63 119.94(19) . . ?
C57 C58 C63 121.22(17) . . ?
C59 C58 K2 72.78(12) . . ?
C57 C58 K2 76.64(11) . . ?
C63 C58 K2 119.24(12) . . ?
C60 C59 C58 121.1(2) . . ?
C60 C59 K2 70.69(13) . . ?
C58 C59 K2 83.87(12) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
K2 C59 H59 116.4 . . ?
C61 C60 C59 120.0(2) . . ?
C61 C60 K2 76.41(13) . . ?
C59 C60 K2 85.14(13) . . ?
C61 C60 H60 120 . . ?
C59 C60 H60 120 . . ?
K2 C60 H60 108.6 . . ?
C60 C61 C62 121.0(2) . . ?
C60 C61 K2 78.54(13) . . ?
C62 C61 K2 83.61(12) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
K2 C61 H61 108.4 . . ?
C61 C62 C57 118.9(2) . . ?
C61 C62 C66 118.7(2) . . ?
C57 C62 C66 122.36(18) . . ?
C61 C62 K2 71.51(12) . . ?
C57 C62 K2 84.04(12) . . ?
C66 C62 K2 114.38(14) . . ?
C58 C63 C64 110.28(18) . . ?
C58 C63 C65 114.25(19) . . ?
C64 C63 C65 109.19(19) . . ?
C58 C63 H63 107.6 . . ?
C64 C63 H63 107.6 . . ?
C65 C63 H63 107.6 . . ?
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 . . ?
C62 C66 C67 110.8(2) . . ?
C62 C66 C68 110.3(2) . . ?
C67 C66 C68 111.7(2) . . ?
C62 C66 H66 108 . . ?
C67 C66 H66 108 . . ?
C68 C66 H66 108 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si5 C69 H69A 109.5 . . ?
Si5 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si5 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si5 C70 H70A 109.5 . . ?
Si5 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si5 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si6 C71 H71A 109.5 . . ?
Si6 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si6 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si6 C72 H72A 109.5 . . ?
Si6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C78 C73 C74 119.99(19) . . ?
C78 C73 N6 119.07(19) . . ?
C74 C73 N6 120.91(19) . . ?
C78 C73 K4 74.27(11) . . ?
C74 C73 K4 76.15(11) . . ?
N6 C73 K4 118.96(11) . . ?
C75 C74 C73 118.6(2) . . ?
C75 C74 C79 118.9(2) . . ?
C73 C74 C79 122.46(18) . . ?
C75 C74 K4 70.86(12) . . ?
C73 C74 K4 80.27(12) . . ?
C79 C74 K4 119.76(13) . . ?
C76 C75 C74 121.5(2) . . ?
C76 C75 K4 73.32(13) . . ?
C74 C75 K4 85.12(12) . . ?
C76 C75 H75 119.2 . . ?
C74 C75 H75 119.2 . . ?
K4 C75 H75 112.4 . . ?
C75 C76 C77 119.9(2) . . ?
C75 C76 K4 81.98(13) . . ?
C77 C76 K4 79.80(13) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
K4 C76 H76 108.4 . . ?
C76 C77 C78 121.3(2) . . ?
C76 C77 K4 75.23(14) . . ?
C78 C77 K4 85.03(13) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
K4 C77 H77 110.4 . . ?
C77 C78 C73 118.7(2) . . ?
C77 C78 C82 119.9(2) . . ?
C73 C78 C82 121.43(19) . . ?
C77 C78 K4 70.54(13) . . ?
C73 C78 K4 82.10(12) . . ?
C82 C78 K4 116.85(14) . . ?
C74 C79 C80 112.0(2) . . ?
C74 C79 C81 110.66(19) . . ?
C80 C79 C81 110.2(2) . . ?
C74 C79 H79 107.9 . . ?
C80 C79 H79 107.9 . . ?
C81 C79 H79 107.9 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 C84 114.0(2) . . ?
C78 C82 C83 110.4(2) . . ?
C84 C82 C83 110.4(3) . . ?
C78 C82 H82 107.2 . . ?
C84 C82 H82 107.2 . . ?
C83 C82 H82 107.2 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 119.02(17) . . ?
C86 C85 N7 121.49(16) . . ?
C90 C85 N7 119.49(16) . . ?
C86 C85 K4 71.18(10) . . ?
C90 C85 K4 81.80(10) . . ?
N7 C85 K4 117.20(11) . . ?
C87 C86 C85 119.09(18) . . ?
C87 C86 C91 118.16(17) . . ?
C85 C86 C91 122.74(17) . . ?
C87 C86 K4 74.85(11) . . ?
C85 C86 K4 84.59(11) . . ?
C91 C86 K4 111.37(12) . . ?
C88 C87 C86 121.75(19) . . ?
C88 C87 K4 81.57(13) . . ?
C86 C87 K4 80.17(12) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
K4 C87 H87 109 . . ?
C89 C88 C87 118.98(19) . . ?
C89 C88 K4 83.97(13) . . ?
C87 C88 K4 73.80(12) . . ?
C89 C88 H88 120.5 . . ?
C87 C88 H88 120.5 . . ?
K4 C88 H88 112.2 . . ?
C88 C89 C90 121.26(19) . . ?
C88 C89 K4 72.37(12) . . ?
C90 C89 K4 81.91(12) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
K4 C89 H89 116.9 . . ?
C89 C90 C85 119.89(18) . . ?
C89 C90 C94 118.87(18) . . ?
C85 C90 C94 121.24(18) . . ?
C89 C90 K4 75.06(11) . . ?
C85 C90 K4 74.75(10) . . ?
C94 C90 K4 120.72(12) . . ?
C86 C91 C93 110.0(2) . . ?
C86 C91 C92 111.72(17) . . ?
C93 C91 C92 110.80(18) . . ?
C86 C91 H91 108.1 . . ?
C93 C91 H91 108.1 . . ?
C92 C91 H91 108.1 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 C95 110.72(16) . . ?
C90 C94 C96 113.34(19) . . ?
C95 C94 C96 110.15(18) . . ?
C90 C94 H94 107.5 . . ?
C95 C94 H94 107.5 . . ?
C96 C94 H94 107.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Si7 C97 H97A 109.5 . . ?
Si7 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
Si7 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si7 C98 H98A 109.5 . . ?
Si7 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
Si7 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
Si8 C99 H99A 109.5 . . ?
Si8 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
Si8 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si8 C100 H10A 109.5 . . ?
Si8 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
Si8 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C106 C101 C102 120.13(18) . . ?
C106 C101 N8 120.87(17) . . ?
C102 C101 N8 119.00(17) . . ?
C103 C102 C101 118.94(19) . . ?
C103 C102 C107 119.68(18) . . ?
C101 C102 C107 121.38(18) . . ?
C104 C103 C102 121.2(2) . . ?
C104 C103 H103 119.4 . . ?
C102 C103 H103 119.4 . . ?
C105 C104 C103 119.7(2) . . ?
C105 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
C104 C105 C106 121.3(2) . . ?
C104 C105 H105 119.3 . . ?
C106 C105 H105 119.3 . . ?
C105 C106 C101 118.76(19) . . ?
C105 C106 C110 118.54(18) . . ?
C101 C106 C110 122.68(18) . . ?
C102 C107 C108 113.6(2) . . ?
C102 C107 C109 111.30(16) . . ?
C108 C107 C109 109.76(19) . . ?
C102 C107 H107 107.3 . . ?
C108 C107 H107 107.3 . . ?
C109 C107 H107 107.3 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C106 C110 C112 112.06(17) . . ?
C106 C110 C111 110.51(19) . . ?
C112 C110 C111 110.9(2) . . ?
C106 C110 H110 107.7 . . ?
C112 C110 H110 107.7 . . ?
C111 C110 H110 107.7 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C110 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?

_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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(THF)][2-Se]
_database_code_depnum_ccdc_archive 'CCDC 2038730'
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.	2022-03-31 downloaded from the CCDC.
;

_audit_creation_date             2019-08-15T14:41:09-00:00
_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         'C82 H140 Al2 K2 N4 O12 Se2 Si4'
_chemical_formula_sum            'C82 H140 Al2 K2 N4 O12 Se2 Si4'
_chemical_formula_weight         1776.42

#----------------------------------------------------------------------------#
#                   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                   15.4374(2)
_cell_length_b                   13.47603(18)
_cell_length_c                   22.5971(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.2318(13)
_cell_angle_gamma                90
_cell_volume                     4693.51(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    119.98(10)
_cell_measurement_reflns_used    12877
_cell_measurement_theta_min      4.347
_cell_measurement_theta_max      71.93
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.071
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -5 1 0.038
8 5 -2 0.0343
-1 1 -14 0.0931
-10 -1 2 0.0357
-1 9 2 0.0127
10 -2 -3 0.0551
4 -8 -2 0.0497
6 7 0 0.0265
8 4 6 0.0757
0 0 15 0.1163
-6 -4 10 0.0867
0 8 7 0.0408
-4 -8 -4 0.0665
-8 -1 -7 0.0674
9 -1 -8 0.0766


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

_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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  0.542
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.98(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      -0.0021043
_diffrn_orient_matrix_ub_12      0.0223129
_diffrn_orient_matrix_ub_13      0.0667814
_diffrn_orient_matrix_ub_21      -0.0537159
_diffrn_orient_matrix_ub_22      0.09427
_diffrn_orient_matrix_ub_23      -0.0140243
_diffrn_orient_matrix_ub_31      -0.0842377
_diffrn_orient_matrix_ub_32      -0.060735
_diffrn_orient_matrix_ub_33      0.0026644
_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_number            36167
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.8207
_diffrn_reflns_theta_max         73.4183
_diffrn_reflns_theta_full        74.3338
_diffrn_measured_fraction_theta_full 0.9773
_diffrn_measured_fraction_theta_max 0.9921
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_number_total             9384
_reflns_number_gt                8048
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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)+(0.0473P)²+2.3498P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9384
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.055

#----------------------------------------------------------------------------#
#                   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'
Se Se -0.7943 1.1372 '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
Se Se 0.21874(2) 0.55621(2) 0.01808(2) 0.02794(7) Uani 1 d . .
K K 0.54926(3) 0.62203(3) 0.05393(2) 0.02887(10) Uani 1 d . .
Si1 Si 0.17223(3) 0.91875(4) 0.07501(2) 0.01908(10) Uani 1 d . .
Si2 Si 0.23018(3) 0.92256(4) -0.05030(2) 0.02014(11) Uani 1 d . .
Al Al 0.25324(3) 0.73107(4) 0.02169(2) 0.01866(11) Uani 1 d . .
O1 O 0.18691(9) 0.96542(10) 0.00927(6) 0.0246(3) Uani 1 d . .
O2 O 0.64118(11) 0.75739(13) -0.00653(7) 0.0377(4) Uani 1 d . .
O3 O 0.70187(11) 0.64281(14) 0.11690(8) 0.0405(4) Uani 1 d . .
O4 O 0.50213(12) 0.57630(15) 0.16143(8) 0.0436(4) Uani 1 d . .
N1 N 0.23698(9) 0.81378(11) 0.08406(6) 0.0176(3) Uani 1 d . .
N2 N 0.22202(10) 0.79519(12) -0.04768(7) 0.0190(3) Uani 1 d . .
C1 C 0.27211(12) 0.79213(14) 0.14357(8) 0.0190(3) Uani 1 d . .
C2 C 0.35160(12) 0.83590(15) 0.16444(8) 0.0217(4) Uani 1 d . .
C3 C 0.38322(14) 0.81667(18) 0.22226(9) 0.0316(5) Uani 1 d . .
H3 H 0.4367 0.8456 0.2362 0.038 Uiso 1 calc . .
C4 C 0.33892(15) 0.7566(2) 0.25996(9) 0.0365(5) Uani 1 d . .
H4 H 0.3614 0.7449 0.2993 0.044 Uiso 1 calc . .
C5 C 0.26189(14) 0.71400(18) 0.23972(9) 0.0317(5) Uani 1 d . .
H5 H 0.2315 0.6726 0.2656 0.038 Uiso 1 calc . .
C6 C 0.22713(12) 0.73011(15) 0.18191(9) 0.0229(4) Uani 1 d . .
C7 C 0.40512(12) 0.90173(15) 0.12613(9) 0.0235(4) Uani 1 d . .
H7 H 0.3659 0.927 0.0927 0.028 Uiso 1 calc . .
C8 C 0.44415(14) 0.99204(16) 0.15935(10) 0.0317(4) Uani 1 d . .
H8A H 0.4881 0.9697 0.1894 0.048 Uiso 1 calc . .
H8B H 0.3982 1.0278 0.1786 0.048 Uiso 1 calc . .
H8C H 0.4711 1.0362 0.1312 0.048 Uiso 1 calc . .
C9 C 0.47779(14) 0.84268(17) 0.09925(11) 0.0337(5) Uani 1 d . .
H9A H 0.5156 0.814 0.1311 0.05 Uiso 1 calc . .
H9B H 0.5118 0.8868 0.0751 0.05 Uiso 1 calc . .
H9C H 0.4526 0.7893 0.0743 0.05 Uiso 1 calc . .
C10 C 0.14060(13) 0.68113(16) 0.16493(9) 0.0270(4) Uani 1 d . .
H10 H 0.1247 0.6969 0.1225 0.032 Uiso 1 calc . .
C11 C 0.1449(2) 0.56787(18) 0.17168(12) 0.0448(6) Uani 1 d . .
H11A H 0.1578 0.5509 0.2134 0.067 Uiso 1 calc . .
H11B H 0.1908 0.5416 0.1478 0.067 Uiso 1 calc . .
H11C H 0.0891 0.5388 0.1582 0.067 Uiso 1 calc . .
C12 C 0.06966(14) 0.7225(2) 0.20281(11) 0.0397(5) Uani 1 d . .
H12A H 0.0818 0.7032 0.2443 0.06 Uiso 1 calc . .
H12B H 0.0132 0.6956 0.1886 0.06 Uiso 1 calc . .
H12C H 0.0685 0.795 0.1998 0.06 Uiso 1 calc . .
C13 C 0.20294(13) 1.01533(15) 0.13124(9) 0.0268(4) Uani 1 d . .
H13A H 0.2591 1.0442 0.1225 0.04 Uiso 1 calc . .
H13B H 0.2073 0.9851 0.1708 0.04 Uiso 1 calc . .
H13C H 0.1586 1.0675 0.1301 0.04 Uiso 1 calc . .
C14 C 0.05336(13) 0.89413(16) 0.07840(10) 0.0297(4) Uani 1 d . .
H14A H 0.0205 0.9472 0.0577 0.045 Uiso 1 calc . .
H14B H 0.0381 0.8919 0.1199 0.045 Uiso 1 calc . .
H14C H 0.0391 0.8304 0.0594 0.045 Uiso 1 calc . .
C15 C 0.34456(14) 0.96807(17) -0.04651(10) 0.0314(4) Uani 1 d . .
H15A H 0.3452 1.04 -0.04 0.047 Uiso 1 calc . .
H15B H 0.3712 0.953 -0.0838 0.047 Uiso 1 calc . .
H15C H 0.3774 0.9352 -0.0137 0.047 Uiso 1 calc . .
C16 C 0.17260(15) 0.97504(17) -0.11770(9) 0.0330(5) Uani 1 d . .
H16A H 0.1132 0.9492 -0.1212 0.049 Uiso 1 calc . .
H16B H 0.2032 0.9561 -0.1528 0.049 Uiso 1 calc . .
H16C H 0.171 1.0475 -0.1146 0.049 Uiso 1 calc . .
C17 C 0.19182(12) 0.74073(13) -0.09944(8) 0.0192(3) Uani 1 d . .
C18 C 0.24760(13) 0.71976(15) -0.14507(9) 0.0241(4) Uani 1 d . .
C19 C 0.21495(15) 0.67232(16) -0.19651(9) 0.0298(4) Uani 1 d . .
H19 H 0.2524 0.66 -0.2276 0.036 Uiso 1 calc . .
C20 C 0.12901(16) 0.64294(18) -0.20302(10) 0.0346(5) Uani 1 d . .
H20 H 0.1073 0.612 -0.2386 0.042 Uiso 1 calc . .
C21 C 0.07512(14) 0.65911(16) -0.15704(10) 0.0303(4) Uani 1 d . .
H21 H 0.0166 0.6372 -0.161 0.036 Uiso 1 calc . .
C22 C 0.10468(12) 0.70679(14) -0.10508(8) 0.0226(4) Uani 1 d . .
C23 C 0.34387(14) 0.74314(18) -0.13923(10) 0.0341(5) Uani 1 d . .
H23 H 0.3552 0.7793 -0.1009 0.041 Uiso 1 calc . .
C24 C 0.3729(2) 0.8106(3) -0.18873(13) 0.0653(10) Uani 1 d . .
H24A H 0.4344 0.827 -0.1815 0.098 Uiso 1 calc . .
H24B H 0.3384 0.8718 -0.1895 0.098 Uiso 1 calc . .
H24C H 0.3643 0.7764 -0.2269 0.098 Uiso 1 calc . .
C25 C 0.39662(16) 0.6461(2) -0.13547(15) 0.0543(8) Uani 1 d . .
H25A H 0.3767 0.605 -0.1031 0.082 Uiso 1 calc . .
H25B H 0.4583 0.6616 -0.1279 0.082 Uiso 1 calc . .
H25C H 0.3885 0.6099 -0.173 0.082 Uiso 1 calc . .
C26 C 0.04247(13) 0.72215(16) -0.05625(9) 0.0277(4) Uani 1 d . .
H26 H 0.0776 0.7399 -0.0192 0.033 Uiso 1 calc . .
C27 C -0.02005(16) 0.8079(2) -0.07077(11) 0.0393(5) Uani 1 d . .
H27A H 0.0129 0.8696 -0.0742 0.059 Uiso 1 calc . .
H27B H -0.0604 0.8146 -0.0391 0.059 Uiso 1 calc . .
H27C H -0.0527 0.7944 -0.1084 0.059 Uiso 1 calc . .
C28 C -0.00932(18) 0.6284(2) -0.04353(14) 0.0499(7) Uani 1 d . .
H28A H -0.0481 0.6124 -0.0781 0.075 Uiso 1 calc . .
H28B H -0.0438 0.6397 -0.009 0.075 Uiso 1 calc . .
H28C H 0.0307 0.573 -0.0354 0.075 Uiso 1 calc . .
C29 C 0.60107(17) 0.80075(19) -0.05850(11) 0.0395(5) Uani 1 d . .
H29A H 0.6158 0.8721 -0.0609 0.047 Uiso 1 calc . .
H29B H 0.5372 0.7939 -0.0588 0.047 Uiso 1 calc . .
C30 C 0.63685(18) 0.7439(2) -0.10958(12) 0.0495(7) Uani 1 d . .
H30A H 0.6403 0.7868 -0.1449 0.059 Uiso 1 calc . .
H30B H 0.6002 0.6856 -0.1202 0.059 Uiso 1 calc . .
C31 C 0.72630(17) 0.7120(2) -0.08627(11) 0.0423(6) Uani 1 d . .
H31A H 0.7718 0.748 -0.1067 0.051 Uiso 1 calc . .
H31B H 0.7345 0.6398 -0.0918 0.051 Uiso 1 calc . .
C32 C 0.72925(16) 0.7384(2) -0.02070(11) 0.0427(6) Uani 1 d . .
H32A H 0.7538 0.6828 0.0035 0.051 Uiso 1 calc . .
H32B H 0.7656 0.798 -0.0129 0.051 Uiso 1 calc . .
C33 C 0.76315(17) 0.5711(2) 0.14021(12) 0.0418(6) Uani 1 d . .
H33A H 0.7574 0.508 0.1179 0.05 Uiso 1 calc . .
H33B H 0.7544 0.5577 0.1825 0.05 Uiso 1 calc . .
C34 C 0.85113(18) 0.6175(2) 0.13282(16) 0.0525(7) Uani 1 d . .
H34A H 0.8755 0.5952 0.0955 0.063 Uiso 1 calc . .
H34B H 0.8921 0.5999 0.1664 0.063 Uiso 1 calc . .
C35 C 0.83384(17) 0.7292(2) 0.13139(13) 0.0448(6) Uani 1 d . .
H35A H 0.8644 0.7628 0.1655 0.054 Uiso 1 calc . .
H35B H 0.8527 0.7591 0.0942 0.054 Uiso 1 calc . .
C36 C 0.73578(18) 0.7369(2) 0.13505(12) 0.0467(6) Uani 1 d . .
H36A H 0.7207 0.7519 0.1761 0.056 Uiso 1 calc . .
H36B H 0.712 0.7899 0.1085 0.056 Uiso 1 calc . .
C37 C 0.53902(18) 0.5929(2) 0.22027(12) 0.0470(6) Uani 1 d . .
H37A H 0.5322 0.6633 0.2317 0.056 Uiso 1 calc . .
H37B H 0.6016 0.5765 0.2225 0.056 Uiso 1 calc . .
C38 C 0.49069(19) 0.5261(3) 0.26106(12) 0.0520(7) Uani 1 d . .
H38A H 0.4691 0.5644 0.2946 0.062 Uiso 1 calc . .
H38B H 0.5288 0.4722 0.277 0.062 Uiso 1 calc . .
C39 C 0.4159(2) 0.4842(3) 0.22258(11) 0.0529(7) Uani 1 d . .
H39A H 0.4257 0.4133 0.2136 0.064 Uiso 1 calc . .
H39B H 0.3606 0.4907 0.2424 0.064 Uiso 1 calc . .
C40 C 0.41448(17) 0.5459(2) 0.16685(11) 0.0411(5) Uani 1 d . .
H40A H 0.3937 0.5062 0.132 0.049 Uiso 1 calc . .
H40B H 0.3761 0.6043 0.1702 0.049 Uiso 1 calc . .
O1C O 0.36090(9) 0.67390(11) 0.02485(6) 0.0281(3) Uani 1 d . .
O2C O 0.39766(11) 0.51368(13) 0.01770(8) 0.0384(4) Uani 1 d . .
C1C C 0.34226(13) 0.57870(16) 0.01981(9) 0.0255(4) Uani 1 d . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Se C1C 1.929(2) . ?
Se Al 2.4162(6) . ?
K O2C 2.6048(16) 3_665 ?
K O4 2.6476(17) . ?
K O3 2.6974(17) . ?
K O2 2.7250(17) . ?
K O2C 2.8395(18) . ?
K O1C 3.0266(14) . ?
K C1C 3.297(2) . ?
K C40 3.534(3) . ?
K K 4.3187(9) 3_665 ?
Si1 O1 1.6406(14) . ?
Si1 N1 1.7376(16) . ?
Si1 C13 1.862(2) . ?
Si1 C14 1.871(2) . ?
Si2 O1 1.6411(14) . ?
Si2 N2 1.7223(16) . ?
Si2 C16 1.860(2) . ?
Si2 C15 1.867(2) . ?
Al N1 1.8253(16) . ?
Al O1C 1.8295(15) . ?
Al N2 1.8305(16) . ?
Al C1C 2.472(2) . ?
O2 C29 1.422(3) . ?
O2 C32 1.437(3) . ?
O3 C36 1.423(3) . ?
O3 C33 1.432(3) . ?
O4 C40 1.426(3) . ?
O4 C37 1.434(3) . ?
N1 C1 1.451(2) . ?
N2 C17 1.436(2) . ?
C1 C6 1.414(3) . ?
C1 C2 1.418(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.517(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.95 . ?
C4 C5 1.375(3) . ?
C4 H4 0.95 . ?
C5 C6 1.401(3) . ?
C5 H5 0.95 . ?
C6 C10 1.520(3) . ?
C7 C9 1.529(3) . ?
C7 C8 1.535(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.532(3) . ?
C10 C11 1.535(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.409(3) . ?
C17 C22 1.420(3) . ?
C18 C19 1.396(3) . ?
C18 C23 1.518(3) . ?
C19 C20 1.384(3) . ?
C19 H19 0.95 . ?
C20 C21 1.384(3) . ?
C20 H20 0.95 . ?
C21 C22 1.393(3) . ?
C21 H21 0.95 . ?
C22 C26 1.517(3) . ?
C23 C24 1.528(4) . ?
C23 C25 1.540(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 C28 1.531(3) . ?
C26 C27 1.529(3) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.515(4) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.512(4) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.522(3) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.513(4) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.530(4) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.524(4) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.515(4) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.515(4) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.508(3) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
O1C C1C 1.318(3) . ?
O2C C1C 1.227(3) . ?
O2C K 2.6048(16) 3_665 ?

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
C1C Se Al 68.30(6) . . ?
O2C K O4 121.27(6) 3_665 . ?
O2C K O3 96.01(6) 3_665 . ?
O4 K O3 79.46(6) . . ?
O2C K O2 88.14(6) 3_665 . ?
O4 K O2 142.52(6) . . ?
O3 K O2 74.39(5) . . ?
O2C K O2C 75.10(6) 3_665 . ?
O4 K O2C 83.12(6) . . ?
O3 K O2C 152.45(6) . . ?
O2 K O2C 130.07(5) . . ?
O2C K O1C 111.06(5) 3_665 . ?
O4 K O1C 86.71(5) . . ?
O3 K O1C 152.92(5) . . ?
O2 K O1C 104.93(5) . . ?
O2C K O1C 44.77(4) . . ?
O2C K C1C 93.73(5) 3_665 . ?
O4 K C1C 81.98(6) . . ?
O3 K C1C 161.44(5) . . ?
O2 K C1C 121.78(5) . . ?
O2C K C1C 21.45(5) . . ?
O1C K C1C 23.57(5) . . ?
O2C K C40 117.61(6) 3_665 . ?
O4 K C40 21.03(6) . . ?
O3 K C40 100.45(6) . . ?
O2 K C40 154.24(6) . . ?
O2C K C40 63.24(6) . . ?
O1C K C40 68.05(5) . . ?
C1C K C40 60.99(6) . . ?
O2C K K 39.45(4) 3_665 3_665 ?
O4 K K 103.55(5) . 3_665 ?
O3 K K 130.25(4) . 3_665 ?
O2 K K 113.81(4) . 3_665 ?
O2C K K 35.65(3) . 3_665 ?
O1C K K 75.52(3) . 3_665 ?
C1C K K 55.06(4) . 3_665 ?
C40 K K 89.05(5) . 3_665 ?
O1 Si1 N1 108.10(7) . . ?
O1 Si1 C13 107.88(9) . . ?
N1 Si1 C13 111.48(8) . . ?
O1 Si1 C14 106.92(9) . . ?
N1 Si1 C14 114.20(9) . . ?
C13 Si1 C14 107.99(9) . . ?
O1 Si2 N2 106.78(8) . . ?
O1 Si2 C16 109.88(9) . . ?
N2 Si2 C16 112.00(9) . . ?
O1 Si2 C15 105.93(9) . . ?
N2 Si2 C15 113.38(9) . . ?
C16 Si2 C15 108.66(10) . . ?
N1 Al O1C 113.03(7) . . ?
N1 Al N2 109.39(7) . . ?
O1C Al N2 115.28(7) . . ?
N1 Al Se 125.58(6) . . ?
O1C Al Se 77.80(5) . . ?
N2 Al Se 112.61(5) . . ?
N1 Al C1C 128.40(7) . . ?
O1C Al C1C 31.40(7) . . ?
N2 Al C1C 119.81(7) . . ?
Se Al C1C 46.46(5) . . ?
Si2 O1 Si1 133.72(9) . . ?
C29 O2 C32 105.22(18) . . ?
C29 O2 K 118.31(15) . . ?
C32 O2 K 121.22(14) . . ?
C36 O3 C33 105.71(19) . . ?
C36 O3 K 122.74(15) . . ?
C33 O3 K 131.54(15) . . ?
C40 O4 C37 107.13(19) . . ?
C40 O4 K 117.18(14) . . ?
C37 O4 K 134.34(16) . . ?
C1 N1 Si1 117.08(12) . . ?
C1 N1 Al 122.17(12) . . ?
Si1 N1 Al 120.63(8) . . ?
C17 N2 Si2 120.16(12) . . ?
C17 N2 Al 120.92(12) . . ?
Si2 N2 Al 118.92(9) . . ?
C6 C1 C2 119.20(17) . . ?
C6 C1 N1 121.06(16) . . ?
C2 C1 N1 119.72(17) . . ?
C3 C2 C1 119.03(18) . . ?
C3 C2 C7 118.09(17) . . ?
C1 C2 C7 122.86(17) . . ?
C2 C3 C4 121.81(19) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 119.19(19) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.17(18) . . ?
C5 C6 C10 116.95(18) . . ?
C1 C6 C10 123.86(17) . . ?
C2 C7 C9 110.96(17) . . ?
C2 C7 C8 113.33(17) . . ?
C9 C7 C8 109.29(17) . . ?
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 C12 110.29(17) . . ?
C6 C10 C11 111.96(19) . . ?
C12 C10 C11 109.5(2) . . ?
C6 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.00(17) . . ?
C18 C17 N2 120.99(16) . . ?
C22 C17 N2 120.02(17) . . ?
C19 C18 C17 119.64(18) . . ?
C19 C18 C23 118.26(18) . . ?
C17 C18 C23 122.05(17) . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.21(19) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 121.5(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 119.22(19) . . ?
C21 C22 C26 119.04(18) . . ?
C17 C22 C26 121.74(17) . . ?
C18 C23 C24 112.7(2) . . ?
C18 C23 C25 109.91(19) . . ?
C24 C23 C25 111.7(2) . . ?
C18 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
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 112.49(19) . . ?
C22 C26 C27 111.39(18) . . ?
C28 C26 C27 109.50(19) . . ?
C22 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
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 . . ?
O2 C29 C30 105.1(2) . . ?
O2 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
O2 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C29 C30 C31 104.1(2) . . ?
C29 C30 H30A 110.9 . . ?
C31 C30 H30A 110.9 . . ?
C29 C30 H30B 110.9 . . ?
C31 C30 H30B 110.9 . . ?
H30A C30 H30B 109 . . ?
C30 C31 C32 104.4(2) . . ?
C30 C31 H31A 110.9 . . ?
C32 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
O2 C32 C31 106.4(2) . . ?
O2 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
O2 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.6 . . ?
O3 C33 C34 105.0(2) . . ?
O3 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
O3 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C33 C34 C35 104.6(2) . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
C35 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C36 C35 C34 103.8(2) . . ?
C36 C35 H35A 111 . . ?
C34 C35 H35A 111 . . ?
C36 C35 H35B 111 . . ?
C34 C35 H35B 111 . . ?
H35A C35 H35B 109 . . ?
O3 C36 C35 105.9(2) . . ?
O3 C36 H36A 110.5 . . ?
C35 C36 H36A 110.5 . . ?
O3 C36 H36B 110.5 . . ?
C35 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
O4 C37 C38 106.7(2) . . ?
O4 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
O4 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 C39 104.9(2) . . ?
C37 C38 H38A 110.8 . . ?
C39 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C39 C38 H38B 110.8 . . ?
H38A C38 H38B 108.8 . . ?
C40 C39 C38 104.4(2) . . ?
C40 C39 H39A 110.9 . . ?
C38 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
C38 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
O4 C40 C39 105.1(2) . . ?
O4 C40 K 41.79(10) . . ?
C39 C40 K 141.39(18) . . ?
O4 C40 H40A 110.7 . . ?
C39 C40 H40A 110.7 . . ?
K C40 H40A 76.2 . . ?
O4 C40 H40B 110.7 . . ?
C39 C40 H40B 110.7 . . ?
K C40 H40B 101.8 . . ?
H40A C40 H40B 108.8 . . ?
C1C O1C Al 102.30(12) . . ?
C1C O1C K 89.79(11) . . ?
Al O1C K 164.85(7) . . ?
C1C O2C K 140.33(14) . 3_665 ?
C1C O2C K 100.75(14) . . ?
K O2C K 104.90(6) 3_665 . ?
O2C C1C O1C 123.3(2) . . ?
O2C C1C Se 125.27(18) . . ?
O1C C1C Se 111.42(13) . . ?
O2C C1C Al 169.37(18) . . ?
O1C C1C Al 46.30(9) . . ?
Se C1C Al 65.23(6) . . ?
O2C C1C K 57.80(12) . . ?
O1C C1C K 66.64(10) . . ?
Se C1C K 167.58(9) . . ?
Al C1C K 112.41(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[4-S]
_database_code_depnum_ccdc_archive 'CCDC 2097190'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;

_audit_creation_date             2020-05-28T14:42:24-00:00
_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         'C42 H58 Al K N2 O3 S Si2, C7 H8'
_chemical_formula_sum            'C49 H66 Al K N2 O3 S Si2'
_chemical_formula_weight         885.35

#----------------------------------------------------------------------------#
#                   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                   14.78551(10)
_cell_length_b                   13.04163(7)
_cell_length_c                   25.96015(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.1317(6)
_cell_angle_gamma                90
_cell_volume                     4854.33(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.98(10)
_cell_measurement_reflns_used    36788
_cell_measurement_theta_min      3.816
_cell_measurement_theta_max      73.565
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.088
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 8 -6 0.1371
-6 0 -9 0.0629
-3 -8 1 0.1389
6 -1 9 0.0484
7 -6 -3 0.125
-1 1 16 0.0597
-1 0 -16 0.0484
0 -1 -16 0.0511
1 0 16 0.0377
0 5 -13 0.1154
8 3 -9 0.0969
9 0 0 0.0497
-7 3 -6 0.089
-6 -5 12 0.0999
9 0 -7 0.0494
7 2 -13 0.0787
-4 -3 15 0.0785
-9 1 7 0.0731
6 0 -15 0.0567
0 3 16 0.0727
-5 7 8 0.1515
-3 -6 -9 0.1185


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

_exptl_absorpt_coefficient_mu    2.327
_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  0.48
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.98(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      0.0774025
_diffrn_orient_matrix_ub_12      0.0729916
_diffrn_orient_matrix_ub_13      -0.0079843
_diffrn_orient_matrix_ub_21      0.0210364
_diffrn_orient_matrix_ub_22      -0.0728956
_diffrn_orient_matrix_ub_23      -0.042305
_diffrn_orient_matrix_ub_31      -0.0715748
_diffrn_orient_matrix_ub_32      0.0573915
_diffrn_orient_matrix_ub_33      -0.0434998
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_number            66239
_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       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.3889
_diffrn_reflns_theta_max         73.4985
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.9962
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_number_total             9751
_reflns_number_gt                8999
_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)+(0.0679P)²+6.7370P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9751
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.072

#----------------------------------------------------------------------------#
#                   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'
S S 0.3331 0.5567 '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 0.16299(3) 0.98922(4) 0.04342(2) 0.02398(12) Uani 1 d . .
S S 0.04563(3) 0.97325(4) -0.08278(2) 0.01754(12) Uani 1 d . .
Si1 Si 0.34659(4) 0.62534(4) -0.08452(2) 0.01533(13) Uani 1 d . .
Si2 Si 0.26580(4) 0.57251(4) 0.00814(2) 0.01438(12) Uani 1 d . .
Al Al 0.20145(4) 0.77129(4) -0.05379(2) 0.01198(13) Uani 1 d . .
O1 O 0.32191(10) 0.55206(11) -0.03821(6) 0.0187(3) Uani 1 d . .
O2 O 0.07828(10) 0.76939(11) -0.07370(6) 0.0166(3) Uani 1 d . .
O3 O 0.22226(10) 0.90580(11) -0.04303(6) 0.0161(3) Uani 1 d . .
N1 N 0.25515(11) 0.71091(13) -0.10376(7) 0.0145(3) Uani 1 d . .
N2 N 0.24444(11) 0.70243(13) 0.00964(6) 0.0135(3) Uani 1 d . .
C1 C 0.22224(14) 0.73475(15) -0.15930(8) 0.0148(4) Uani 1 d . .
C2 C 0.27054(15) 0.80663(16) -0.18390(8) 0.0194(4) Uani 1 d . .
C3 C 0.24137(19) 0.8232(2) -0.23829(10) 0.0320(6) Uani 1 d . .
H3 H 0.274 0.8713 -0.2545 0.038 Uiso 1 calc . .
C4 C 0.1661(2) 0.7716(2) -0.26944(10) 0.0387(7) Uani 1 d . .
H4 H 0.1485 0.782 -0.3068 0.046 Uiso 1 calc . .
C5 C 0.11680(18) 0.7044(2) -0.24522(9) 0.0288(5) Uani 1 d . .
H5 H 0.0638 0.6705 -0.2664 0.035 Uiso 1 calc . .
C6 C 0.14239(15) 0.68504(16) -0.19090(8) 0.0175(4) Uani 1 d . .
C7 C 0.35506(16) 0.86598(18) -0.15322(9) 0.0248(5) Uani 1 d . .
H7 H 0.363 0.8522 -0.1145 0.03 Uiso 1 calc . .
C8 C 0.44373(18) 0.8314(2) -0.16877(12) 0.0386(6) Uani 1 d . .
H8A H 0.4495 0.7567 -0.1656 0.058 Uiso 1 calc . .
H8B H 0.4982 0.8637 -0.1451 0.058 Uiso 1 calc . .
H8C H 0.4403 0.8517 -0.2055 0.058 Uiso 1 calc . .
C9 C 0.3438(2) 0.98150(19) -0.16239(11) 0.0339(6) Uani 1 d . .
H9A H 0.3437 0.9973 -0.1993 0.051 Uiso 1 calc . .
H9B H 0.3956 1.0174 -0.1385 0.051 Uiso 1 calc . .
H9C H 0.2847 1.0039 -0.1553 0.051 Uiso 1 calc . .
C10 C 0.08386(15) 0.60956(16) -0.16772(8) 0.0181(4) Uani 1 d . .
H10 H 0.0947 0.6251 -0.129 0.022 Uiso 1 calc . .
C11 C -0.02090(16) 0.61940(19) -0.19222(11) 0.0291(5) Uani 1 d . .
H11A H -0.0393 0.6916 -0.1923 0.044 Uiso 1 calc . .
H11B H -0.0552 0.5793 -0.1713 0.044 Uiso 1 calc . .
H11C H -0.0354 0.5936 -0.2288 0.044 Uiso 1 calc . .
C12 C 0.11347(19) 0.49901(18) -0.17269(13) 0.0346(6) Uani 1 d . .
H12A H 0.1068 0.4824 -0.2102 0.052 Uiso 1 calc . .
H12B H 0.0739 0.4531 -0.1578 0.052 Uiso 1 calc . .
H12C H 0.1787 0.4903 -0.1533 0.052 Uiso 1 calc . .
C13 C 0.46379(15) 0.68334(18) -0.05405(9) 0.0233(4) Uani 1 d . .
H13A H 0.4553 0.7507 -0.0391 0.035 Uiso 1 calc . .
H13B H 0.4988 0.6912 -0.0814 0.035 Uiso 1 calc . .
H13C H 0.4983 0.6384 -0.0258 0.035 Uiso 1 calc . .
C14 C 0.36324(17) 0.54294(19) -0.14032(9) 0.0253(5) Uani 1 d . .
H14A H 0.4298 0.5287 -0.1357 0.038 Uiso 1 calc . .
H14B H 0.3392 0.5786 -0.1741 0.038 Uiso 1 calc . .
H14C H 0.3295 0.4782 -0.1404 0.038 Uiso 1 calc . .
C15 C 0.33917(17) 0.52531(17) 0.07242(9) 0.0240(5) Uani 1 d . .
H15A H 0.3502 0.4516 0.0698 0.036 Uiso 1 calc . .
H15B H 0.307 0.5377 0.1007 0.036 Uiso 1 calc . .
H15C H 0.399 0.5617 0.0807 0.036 Uiso 1 calc . .
C16 C 0.15609(16) 0.49605(16) -0.01308(9) 0.0223(4) Uani 1 d . .
H16A H 0.1141 0.5295 -0.0435 0.033 Uiso 1 calc . .
H16B H 0.1255 0.4917 0.0164 0.033 Uiso 1 calc . .
H16C H 0.1711 0.4269 -0.0232 0.033 Uiso 1 calc . .
C17 C 0.25017(14) 0.75647(15) 0.05835(8) 0.0146(4) Uani 1 d . .
C18 C 0.17370(15) 0.75918(16) 0.08238(8) 0.0183(4) Uani 1 d . .
C19 C 0.18059(17) 0.81688(18) 0.12871(9) 0.0241(5) Uani 1 d . .
H19 H 0.1294 0.8181 0.1448 0.029 Uiso 1 calc . .
C20 C 0.26015(17) 0.87219(18) 0.15159(9) 0.0251(5) Uani 1 d . .
H20 H 0.2631 0.912 0.1826 0.03 Uiso 1 calc . .
C21 C 0.33560(16) 0.86869(17) 0.12852(9) 0.0221(4) Uani 1 d . .
H21 H 0.3902 0.9068 0.144 0.027 Uiso 1 calc . .
C22 C 0.33274(14) 0.81031(16) 0.08312(8) 0.0170(4) Uani 1 d . .
C23 C 0.08524(15) 0.69773(17) 0.06097(9) 0.0209(4) Uani 1 d . .
H23 H 0.088 0.6686 0.0257 0.025 Uiso 1 calc . .
C24 C -0.00198(17) 0.7645(2) 0.05284(11) 0.0319(6) Uani 1 d . .
H24A H -0.004 0.7971 0.0865 0.048 Uiso 1 calc . .
H24B H -0.0576 0.7218 0.0405 0.048 Uiso 1 calc . .
H24C H -0.0003 0.8174 0.0263 0.048 Uiso 1 calc . .
C25 C 0.08026(19) 0.6084(2) 0.09846(10) 0.0328(6) Uani 1 d . .
H25A H 0.136 0.5655 0.1026 0.049 Uiso 1 calc . .
H25B H 0.0246 0.5672 0.0836 0.049 Uiso 1 calc . .
H25C H 0.077 0.6353 0.1332 0.049 Uiso 1 calc . .
C26 C 0.42062(14) 0.80210(17) 0.06295(8) 0.0189(4) Uani 1 d . .
H26 H 0.4093 0.7489 0.0343 0.023 Uiso 1 calc . .
C27 C 0.44430(16) 0.90252(19) 0.03876(9) 0.0255(5) Uani 1 d . .
H27A H 0.3961 0.9177 0.0064 0.038 Uiso 1 calc . .
H27B H 0.5049 0.8959 0.03 0.038 Uiso 1 calc . .
H27C H 0.4471 0.9583 0.0644 0.038 Uiso 1 calc . .
C28 C 0.50309(16) 0.76596(19) 0.10733(9) 0.0251(5) Uani 1 d . .
H28A H 0.5191 0.8193 0.1347 0.038 Uiso 1 calc . .
H28B H 0.5569 0.7526 0.0925 0.038 Uiso 1 calc . .
H28C H 0.4859 0.7029 0.1232 0.038 Uiso 1 calc . .
C29 C 0.02217(14) 0.83844(15) -0.10647(8) 0.0160(4) Uani 1 d . .
H29 H 0.034 0.8328 -0.1427 0.019 Uiso 1 calc . .
C30 C -0.08089(14) 0.81976(16) -0.11100(8) 0.0172(4) Uani 1 d . .
C31 C -0.10904(16) 0.74439(19) -0.08064(10) 0.0264(5) Uani 1 d . .
H31 H -0.0636 0.7038 -0.0572 0.032 Uiso 1 calc . .
C32 C -0.20331(18) 0.7278(2) -0.08433(12) 0.0355(6) Uani 1 d . .
H32 H -0.2219 0.677 -0.0628 0.043 Uiso 1 calc . .
C33 C -0.27025(16) 0.7850(2) -0.11922(11) 0.0332(6) Uani 1 d . .
H33 H -0.3346 0.7735 -0.1217 0.04 Uiso 1 calc . .
C34 C -0.24273(16) 0.85894(19) -0.15048(10) 0.0281(5) Uani 1 d . .
H34 H -0.2885 0.8977 -0.1748 0.034 Uiso 1 calc . .
C35 C -0.14840(15) 0.87697(17) -0.14650(9) 0.0216(4) Uani 1 d . .
H35 H -0.13 0.9281 -0.1679 0.026 Uiso 1 calc . .
C36 C 0.17250(14) 0.97101(15) -0.08222(8) 0.0163(4) Uani 1 d . .
H36 H 0.1786 0.9449 -0.1174 0.02 Uiso 1 calc . .
C37 C 0.20749(15) 1.08073(16) -0.07616(9) 0.0197(4) Uani 1 d . .
C38 C 0.17452(17) 1.15002(18) -0.11727(11) 0.0286(5) Uani 1 d . .
H38 H 0.1297 1.1284 -0.1482 0.034 Uiso 1 calc . .
C39 C 0.2067(2) 1.25030(19) -0.11346(13) 0.0381(7) Uani 1 d . .
H39 H 0.1843 1.2968 -0.1419 0.046 Uiso 1 calc . .
C40 C 0.2711(2) 1.28266(18) -0.06853(14) 0.0395(7) Uani 1 d . .
H40 H 0.2923 1.3517 -0.0658 0.047 Uiso 1 calc . .
C41 C 0.30464(19) 1.2147(2) -0.02746(13) 0.0356(6) Uani 1 d . .
H41 H 0.3489 1.237 0.0035 0.043 Uiso 1 calc . .
C42 C 0.27347(16) 1.11291(17) -0.03146(10) 0.0245(5) Uani 1 d . .
H42 H 0.2976 1.0659 -0.0035 0.029 Uiso 1 calc . .
C1A C 0.6236(3) 0.4620(3) -0.2253(2) 0.0380(16) Uiso 0.465(7) d A 1
C2A C 0.5324(3) 0.4982(4) -0.2398(2) 0.048(2) Uiso 0.465(7) d A 1
H2A H 0.4817 0.4517 -0.2436 0.058 Uiso 0.465(7) calc A 1
C3A C 0.5155(3) 0.6023(5) -0.2488(3) 0.084(3) Uiso 0.465(7) d A 1
H3A H 0.4532 0.627 -0.2587 0.101 Uiso 0.465(7) calc A 1
C4A C 0.5897(5) 0.6702(3) -0.2432(3) 0.075(3) Uiso 0.465(7) d A 1
H4A H 0.5782 0.7414 -0.2493 0.09 Uiso 0.465(7) calc A 1
C5A C 0.6808(4) 0.6340(4) -0.2287(3) 0.088(3) Uiso 0.465(7) d A 1
H5A H 0.7316 0.6804 -0.2249 0.106 Uiso 0.465(7) calc A 1
C6A C 0.6978(3) 0.5299(5) -0.2198(3) 0.056(2) Uiso 0.465(7) d A 1
H6A H 0.76 0.5052 -0.2099 0.067 Uiso 0.465(7) calc A 1
C7A C 0.6736(9) 0.3724(9) -0.2118(5) 0.082(3) Uiso 0.465(7) d A 1
H7A1 H 0.7405 0.3874 -0.2045 0.124 Uiso 0.233(4) calc A 1
H7A2 H 0.659 0.3427 -0.1801 0.124 Uiso 0.233(4) calc A 1
H7A3 H 0.6568 0.3236 -0.2413 0.124 Uiso 0.233(4) calc A 1
H7A4 H 0.6304 0.3151 -0.2128 0.124 Uiso 0.233(4) calc A 1
H7A5 H 0.7118 0.3598 -0.2372 0.124 Uiso 0.233(4) calc A 1
H7A6 H 0.7141 0.3789 -0.176 0.124 Uiso 0.233(4) calc A 1
C1B C 0.5889(4) 0.5965(4) -0.2424(3) 0.067(2) Uiso 0.535(7) d A 2
C2B C 0.6821(3) 0.5679(5) -0.2263(2) 0.0467(16) Uiso 0.535(7) d A 2
H2B H 0.7297 0.6179 -0.2235 0.056 Uiso 0.535(7) calc A 2
C3B C 0.7056(4) 0.4660(5) -0.2141(3) 0.107(4) Uiso 0.535(7) d A 2
H3B H 0.7693 0.4464 -0.2031 0.129 Uiso 0.535(7) calc A 2
C4B C 0.6360(5) 0.3928(4) -0.2181(3) 0.122(5) Uiso 0.535(7) d A 2
H4B H 0.652 0.3232 -0.2097 0.147 Uiso 0.535(7) calc A 2
C5B C 0.5428(5) 0.4214(5) -0.2342(3) 0.081(3) Uiso 0.535(7) d A 2
H5B H 0.4951 0.3714 -0.2369 0.097 Uiso 0.535(7) calc A 2
C6B C 0.5192(3) 0.5233(5) -0.2464(3) 0.117(5) Uiso 0.535(7) d A 2
H6B H 0.4555 0.5429 -0.2574 0.141 Uiso 0.535(7) calc A 2
C7B C 0.5381(11) 0.6781(12) -0.2576(6) 0.138(5) Uiso 0.535(7) d A 2
H7B1 H 0.4719 0.6597 -0.2653 0.207 Uiso 0.267(4) calc A 2
H7B2 H 0.5517 0.7296 -0.2293 0.207 Uiso 0.267(4) calc A 2
H7B3 H 0.5526 0.7063 -0.2897 0.207 Uiso 0.267(4) calc A 2
H7B4 H 0.5789 0.7374 -0.2575 0.207 Uiso 0.267(4) calc A 2
H7B5 H 0.4991 0.6675 -0.2936 0.207 Uiso 0.267(4) calc A 2
H7B6 H 0.4982 0.6908 -0.2332 0.207 Uiso 0.267(4) calc A 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 crystal structure contains a poorly resolved, rotationally disordered
 toluene solvate. This was modelled over 2 positions with fixed geometry for
 the aromatic ring (AFIX66) and all carbon atoms refined isotropically. The
 maximum residual electron density is located in this region and may correspond
 to a third (not modelled) orientation of the molecule.

;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K O3 2.8193(15) . ?
K C19 3.121(2) . ?
K C18 3.158(2) . ?
K C20 3.211(2) . ?
K C35 3.246(2) 3_575 ?
K C42 3.256(2) . ?
K C17 3.284(2) . ?
K C36 3.307(2) . ?
K S 3.3183(7) . ?
K C21 3.333(2) . ?
K C34 3.382(3) 3_575 ?
K C22 3.397(2) . ?
S C29 1.867(2) . ?
S C36 1.873(2) . ?
S K 3.5123(7) 3_575 ?
Si1 O1 1.6450(15) . ?
Si1 N1 1.7301(17) . ?
Si1 C14 1.868(2) . ?
Si1 C13 1.879(2) . ?
Si2 O1 1.6414(15) . ?
Si2 N2 1.7257(17) . ?
Si2 C15 1.859(2) . ?
Si2 C16 1.869(2) . ?
Al O2 1.7676(15) . ?
Al O3 1.7911(15) . ?
Al N2 1.8469(17) . ?
Al N1 1.8537(17) . ?
O2 C29 1.371(2) . ?
O3 C36 1.391(2) . ?
N1 C1 1.439(2) . ?
N2 C17 1.432(2) . ?
C1 C6 1.419(3) . ?
C1 C2 1.421(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.520(3) . ?
C3 C4 1.380(4) . ?
C3 H3 0.95 . ?
C4 C5 1.385(3) . ?
C4 H4 0.95 . ?
C5 C6 1.391(3) . ?
C5 H5 0.95 . ?
C6 C10 1.528(3) . ?
C7 C9 1.528(3) . ?
C7 C8 1.531(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.521(3) . ?
C10 C11 1.529(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.419(3) . ?
C17 C22 1.419(3) . ?
C18 C19 1.401(3) . ?
C18 C23 1.519(3) . ?
C19 C20 1.384(3) . ?
C19 H19 0.95 . ?
C20 C21 1.390(3) . ?
C20 H20 0.95 . ?
C21 C22 1.395(3) . ?
C21 H21 0.95 . ?
C22 C26 1.519(3) . ?
C23 C24 1.527(3) . ?
C23 C25 1.531(3) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.530(3) . ?
C26 C28 1.533(3) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.519(3) . ?
C29 H29 1 . ?
C30 C31 1.386(3) . ?
C30 C35 1.398(3) . ?
C30 K 3.435(2) 3_575 ?
C31 C32 1.390(3) . ?
C31 H31 0.95 . ?
C32 C33 1.385(4) . ?
C32 H32 0.95 . ?
C33 C34 1.384(4) . ?
C33 H33 0.95 . ?
C34 C35 1.393(3) . ?
C34 K 3.382(3) 3_575 ?
C34 H34 0.95 . ?
C35 K 3.246(2) 3_575 ?
C35 H35 0.95 . ?
C36 C37 1.517(3) . ?
C36 H36 1 . ?
C37 C42 1.386(3) . ?
C37 C38 1.393(3) . ?
C38 C39 1.387(4) . ?
C38 H38 0.95 . ?
C39 C40 1.379(5) . ?
C39 H39 0.95 . ?
C40 C41 1.382(4) . ?
C40 H40 0.95 . ?
C41 C42 1.400(3) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?
C1A C7A 1.381(13) . ?
C1A C2A 1.39 . ?
C1A C6A 1.39 . ?
C2A C3A 1.39 . ?
C2A H2A 0.95 . ?
C3A C4A 1.39 . ?
C3A H3A 0.95 . ?
C4A C5A 1.39 . ?
C4A H4A 0.95 . ?
C5A C6A 1.39 . ?
C5A H5A 0.95 . ?
C6A H6A 0.95 . ?
C7A H7A1 0.98 . ?
C7A H7A2 0.98 . ?
C7A H7A3 0.98 . ?
C7A H7A4 0.98 . ?
C7A H7A5 0.98 . ?
C7A H7A6 0.98 . ?
C1B C7B 1.307(16) . ?
C1B C2B 1.39 . ?
C1B C6B 1.39 . ?
C2B C3B 1.39 . ?
C2B H2B 0.95 . ?
C3B C4B 1.39 . ?
C3B H3B 0.95 . ?
C4B C5B 1.39 . ?
C4B H4B 0.95 . ?
C5B C6B 1.39 . ?
C5B H5B 0.95 . ?
C6B H6B 0.95 . ?
C7B H7B1 0.98 . ?
C7B H7B2 0.98 . ?
C7B H7B3 0.98 . ?
C7B H7B4 0.98 . ?
C7B H7B5 0.98 . ?
C7B H7B6 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 C19 107.37(5) . . ?
O3 K C18 83.53(5) . . ?
C19 K C18 25.78(5) . . ?
O3 K C20 110.68(5) . . ?
C19 K C20 25.20(6) . . ?
C18 K C20 44.89(6) . . ?
O3 K C35 163.72(5) . 3_575 ?
C19 K C35 79.23(6) . 3_575 ?
C18 K C35 104.77(6) . 3_575 ?
C20 K C35 68.90(6) . 3_575 ?
O3 K C42 54.35(5) . . ?
C19 K C42 144.42(6) . . ?
C18 K C42 131.97(6) . . ?
C20 K C42 125.11(6) . . ?
C35 K C42 111.71(6) 3_575 . ?
O3 K C17 63.12(4) . . ?
C19 K C17 44.62(5) . . ?
C18 K C17 25.35(5) . . ?
C20 K C17 51.57(5) . . ?
C35 K C17 120.19(5) 3_575 . ?
C42 K C17 106.79(5) . . ?
O3 K C36 24.63(4) . . ?
C19 K C36 129.17(6) . . ?
C18 K C36 103.70(5) . . ?
C20 K C36 135.29(6) . . ?
C35 K C36 151.53(6) 3_575 . ?
C42 K C36 45.45(5) . . ?
C17 K C36 86.56(5) . . ?
O3 K S 51.62(3) . . ?
C19 K S 126.03(5) . . ?
C18 K S 103.29(4) . . ?
C20 K S 148.01(4) . . ?
C35 K S 136.36(4) 3_575 . ?
C42 K S 70.08(5) . . ?
C17 K S 98.87(4) . . ?
C36 K S 32.83(4) . . ?
O3 K C21 90.52(5) . . ?
C19 K C21 43.32(6) . . ?
C18 K C21 50.90(6) . . ?
C20 K C21 24.43(6) . . ?
C35 K C21 84.34(5) 3_575 . ?
C42 K C21 102.40(6) . . ?
C17 K C21 43.18(5) . . ?
C36 K C21 114.19(5) . . ?
S K C21 139.10(4) . . ?
O3 K C34 140.03(5) . 3_575 ?
C19 K C34 83.49(6) . 3_575 ?
C18 K C34 108.24(6) . 3_575 ?
C20 K C34 64.39(6) . 3_575 ?
C35 K C34 24.16(6) 3_575 3_575 ?
C42 K C34 94.32(6) . 3_575 ?
C17 K C34 113.34(5) . 3_575 ?
C36 K C34 139.67(6) . 3_575 ?
S K C34 147.30(5) . 3_575 ?
C21 K C34 71.01(6) . 3_575 ?
O3 K C22 68.05(5) . . ?
C19 K C22 50.41(6) . . ?
C18 K C22 43.51(5) . . ?
C20 K C22 42.99(5) . . ?
C35 K C22 108.18(5) 3_575 . ?
C42 K C22 94.60(6) . . ?
C17 K C22 24.45(5) . . ?
C36 K C22 92.50(5) . . ?
S K C22 115.21(4) . . ?
C21 K C22 23.90(5) . . ?
C34 K C22 93.98(5) 3_575 . ?
C29 S C36 95.34(9) . . ?
C29 S K 113.25(7) . . ?
C36 S K 73.26(7) . . ?
C29 S K 96.97(6) . 3_575 ?
C36 S K 161.64(7) . 3_575 ?
K S K 89.356(17) . 3_575 ?
O1 Si1 N1 106.77(8) . . ?
O1 Si1 C14 109.11(10) . . ?
N1 Si1 C14 112.89(10) . . ?
O1 Si1 C13 105.81(9) . . ?
N1 Si1 C13 115.93(10) . . ?
C14 Si1 C13 105.99(10) . . ?
O1 Si2 N2 107.71(8) . . ?
O1 Si2 C15 108.40(9) . . ?
N2 Si2 C15 112.00(9) . . ?
O1 Si2 C16 104.77(9) . . ?
N2 Si2 C16 112.34(9) . . ?
C15 Si2 C16 111.23(11) . . ?
O2 Al O3 100.65(7) . . ?
O2 Al N2 111.08(7) . . ?
O3 Al N2 109.18(7) . . ?
O2 Al N1 112.09(7) . . ?
O3 Al N1 116.01(8) . . ?
N2 Al N1 107.72(8) . . ?
O2 Al K 84.13(5) . . ?
O3 Al K 40.40(5) . . ?
N2 Al K 81.46(5) . . ?
N1 Al K 155.46(6) . . ?
Si2 O1 Si1 133.11(9) . . ?
C29 O2 Al 126.63(13) . . ?
C36 O3 Al 116.41(12) . . ?
C36 O3 K 97.73(11) . . ?
Al O3 K 115.29(7) . . ?
C1 N1 Si1 118.55(13) . . ?
C1 N1 Al 120.78(13) . . ?
Si1 N1 Al 120.67(9) . . ?
C17 N2 Si2 122.11(13) . . ?
C17 N2 Al 118.77(13) . . ?
Si2 N2 Al 118.83(9) . . ?
C6 C1 C2 118.68(18) . . ?
C6 C1 N1 120.71(18) . . ?
C2 C1 N1 120.59(18) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 117.70(19) . . ?
C1 C2 C7 122.66(19) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 122.1(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.01(19) . . ?
C5 C6 C10 118.45(19) . . ?
C1 C6 C10 122.53(18) . . ?
C2 C7 C9 112.1(2) . . ?
C2 C7 C8 111.1(2) . . ?
C9 C7 C8 108.5(2) . . ?
C2 C7 H7 108.4 . . ?
C9 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
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 . . ?
C12 C10 C6 112.01(18) . . ?
C12 C10 C11 109.11(19) . . ?
C6 C10 C11 113.30(18) . . ?
C12 C10 H10 107.4 . . ?
C6 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
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 118.58(18) . . ?
C18 C17 N2 121.25(18) . . ?
C22 C17 N2 120.17(17) . . ?
C18 C17 K 72.36(11) . . ?
C22 C17 K 82.28(12) . . ?
N2 C17 K 114.45(12) . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 C23 118.23(19) . . ?
C17 C18 C23 122.25(18) . . ?
C19 C18 K 75.65(13) . . ?
C17 C18 K 82.29(12) . . ?
C23 C18 K 114.38(13) . . ?
C20 C19 C18 121.6(2) . . ?
C20 C19 K 81.03(14) . . ?
C18 C19 K 78.57(13) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
K C19 H19 111.3 . . ?
C19 C20 C21 119.0(2) . . ?
C19 C20 K 73.77(14) . . ?
C21 C20 K 82.73(14) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
K C20 H20 113.6 . . ?
C20 C21 C22 121.3(2) . . ?
C20 C21 K 72.84(13) . . ?
C22 C21 K 80.63(13) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
K C21 H21 117.9 . . ?
C21 C22 C17 119.88(19) . . ?
C21 C22 C26 118.54(19) . . ?
C17 C22 C26 121.52(18) . . ?
C21 C22 K 75.47(13) . . ?
C17 C22 K 73.28(11) . . ?
C26 C22 K 125.08(13) . . ?
C18 C23 C24 111.87(18) . . ?
C18 C23 C25 109.86(19) . . ?
C24 C23 C25 110.6(2) . . ?
C18 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C25 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 112.46(18) . . ?
C22 C26 C28 110.67(18) . . ?
C27 C26 C28 110.61(18) . . ?
C22 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
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 . . ?
O2 C29 C30 112.74(17) . . ?
O2 C29 S 112.24(14) . . ?
C30 C29 S 106.18(13) . . ?
O2 C29 H29 108.5 . . ?
C30 C29 H29 108.5 . . ?
S C29 H29 108.5 . . ?
C31 C30 C35 119.2(2) . . ?
C31 C30 C29 120.30(19) . . ?
C35 C30 C29 120.45(19) . . ?
C31 C30 K 91.79(14) . 3_575 ?
C35 C30 K 70.43(12) . 3_575 ?
C29 C30 K 108.48(12) . 3_575 ?
C30 C31 C32 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.5(2) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 K 91.14(16) . 3_575 ?
C35 C34 K 72.45(13) . 3_575 ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
K C34 H34 106.5 3_575 . ?
C34 C35 C30 120.0(2) . . ?
C34 C35 K 83.39(14) . 3_575 ?
C30 C35 K 85.63(13) . 3_575 ?
C34 C35 H35 120 . . ?
C30 C35 H35 120 . . ?
K C35 H35 101 3_575 . ?
O3 C36 C37 113.26(17) . . ?
O3 C36 S 111.43(13) . . ?
C37 C36 S 107.57(14) . . ?
O3 C36 K 57.64(9) . . ?
C37 C36 K 85.73(12) . . ?
S C36 K 73.91(7) . . ?
O3 C36 H36 108.1 . . ?
C37 C36 H36 108.1 . . ?
S C36 H36 108.1 . . ?
K C36 H36 164 . . ?
C42 C37 C38 119.2(2) . . ?
C42 C37 C36 121.7(2) . . ?
C38 C37 C36 119.1(2) . . ?
C42 C37 K 67.10(13) . . ?
C38 C37 K 141.89(15) . . ?
C36 C37 K 68.93(11) . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120 . . ?
C41 C40 H40 120 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 120 . . ?
C42 C41 H41 120 . . ?
C37 C42 C41 120.0(2) . . ?
C37 C42 K 89.81(13) . . ?
C41 C42 K 129.00(17) . . ?
C37 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
K C42 H42 51.2 . . ?
C7A C1A C2A 141.2(6) . . ?
C7A C1A C6A 98.8(6) . . ?
C2A C1A C6A 120 . . ?
C1A C2A C3A 120 . . ?
C1A C2A H2A 120 . . ?
C3A C2A H2A 120 . . ?
C2A C3A C4A 120 . . ?
C2A C3A H3A 120 . . ?
C4A C3A H3A 120 . . ?
C3A C4A C5A 120 . . ?
C3A C4A H4A 120 . . ?
C5A C4A H4A 120 . . ?
C6A C5A C4A 120 . . ?
C6A C5A H5A 120 . . ?
C4A C5A H5A 120 . . ?
C5A C6A C1A 120 . . ?
C5A C6A H6A 120 . . ?
C1A C6A H6A 120 . . ?
C1A C7A H7A1 109.5 . . ?
C1A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C1A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C1A C7A H7A4 109.5 . . ?
H7A1 C7A H7A4 141.1 . . ?
H7A2 C7A H7A4 56.3 . . ?
H7A3 C7A H7A4 56.3 . . ?
C1A C7A H7A5 109.5 . . ?
H7A1 C7A H7A5 56.3 . . ?
H7A2 C7A H7A5 141.1 . . ?
H7A3 C7A H7A5 56.3 . . ?
H7A4 C7A H7A5 109.5 . . ?
C1A C7A H7A6 109.5 . . ?
H7A1 C7A H7A6 56.3 . . ?
H7A2 C7A H7A6 56.3 . . ?
H7A3 C7A H7A6 141.1 . . ?
H7A4 C7A H7A6 109.5 . . ?
H7A5 C7A H7A6 109.5 . . ?
C7B C1B C2B 139.8(8) . . ?
C7B C1B C6B 100.2(8) . . ?
C2B C1B C6B 120 . . ?
C1B C2B C3B 120 . . ?
C1B C2B H2B 120 . . ?
C3B C2B H2B 120 . . ?
C4B C3B C2B 120 . . ?
C4B C3B H3B 120 . . ?
C2B C3B H3B 120 . . ?
C3B C4B C5B 120 . . ?
C3B C4B H4B 120 . . ?
C5B C4B H4B 120 . . ?
C6B C5B C4B 120 . . ?
C6B C5B H5B 120 . . ?
C4B C5B H5B 120 . . ?
C5B C6B C1B 120 . . ?
C5B C6B H6B 120 . . ?
C1B C6B H6B 120 . . ?
C1B C7B H7B1 109.5 . . ?
C1B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C1B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C1B C7B H7B4 109.5 . . ?
H7B1 C7B H7B4 141.1 . . ?
H7B2 C7B H7B4 56.3 . . ?
H7B3 C7B H7B4 56.3 . . ?
C1B C7B H7B5 109.5 . . ?
H7B1 C7B H7B5 56.3 . . ?
H7B2 C7B H7B5 141.1 . . ?
H7B3 C7B H7B5 56.3 . . ?
H7B4 C7B H7B5 109.5 . . ?
C1B C7B H7B6 109.5 . . ?
H7B1 C7B H7B6 56.3 . . ?
H7B2 C7B H7B6 56.3 . . ?
H7B3 C7B H7B6 141.1 . . ?
H7B4 C7B H7B6 109.5 . . ?
H7B5 C7B H7B6 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_[K(THF)[3-Se]
_database_code_depnum_ccdc_archive 'CCDC 2097189'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;

_audit_creation_date             2021-06-02T19:10:24-00:00
_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         'C53 H80 Al K N2 O5 Se Si2'
_chemical_formula_sum            'C53 H80 Al K N2 O5 Se Si2'
_chemical_formula_weight         1026.41

#----------------------------------------------------------------------------#
#                   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                   9.75833(9)
_cell_length_b                   31.8983(3)
_cell_length_c                   17.54162(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.6949(8)
_cell_angle_gamma                90
_cell_volume                     5454.21(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    18172
_cell_measurement_theta_min      4.74
_cell_measurement_theta_max      73.408
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -3 4 0.0475
1 -7 10 0.0608
0 -20 3 0.0323
-3 3 10 0.0629
0 20 -1 0.0282
1 -20 -1 0.0286
2 -17 -5 0.036
1 19 -5 0.027
3 0 -10 0.0457
2 19 1 0.036
3 17 -4 0.0282
-3 -9 9 0.0447
-3 -18 2 0.0285
0 -14 -8 0.0442
6 6 3 0.0466
-5 -7 6 0.0375
1 4 -11 0.0475
-5 6 6 0.0417
2 -15 7 0.0448
5 -14 1 0.038
5 -7 -5 0.0404
-3 4 -10 0.0574
-6 0 -2 0.0577
6 4 -5 0.0369


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

_exptl_absorpt_coefficient_mu    2.548
_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  0.801
_exptl_absorpt_correction_T_max  0.966

#----------------------------------------------------------------------------#
#                   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      -0.0998348
_diffrn_orient_matrix_ub_12      0.0373167
_diffrn_orient_matrix_ub_13      -0.0081209
_diffrn_orient_matrix_ub_21      0.1023197
_diffrn_orient_matrix_ub_22      0.0275341
_diffrn_orient_matrix_ub_23      0.0470521
_diffrn_orient_matrix_ub_31      0.067398
_diffrn_orient_matrix_ub_32      0.0134804
_diffrn_orient_matrix_ub_33      -0.0738265
_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  0.0272
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_number            40652
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.7476
_diffrn_reflns_theta_max         73.5402
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9773
_diffrn_measured_fraction_theta_max 0.9886
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_number_total             10877
_reflns_number_gt                9743
_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)+(0.0371P)²+3.0592P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10877
_refine_ls_number_parameters     632
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.05

#----------------------------------------------------------------------------#
#                   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'
Se Se -0.7943 1.1372 '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
Se Se 0.71083(2) 0.09275(2) 0.33663(2) 0.01869(5) Uani 1 d . .
K K 0.70443(4) -0.00286(2) 0.25749(2) 0.02876(9) Uani 1 d . .
Si1 Si 0.82803(4) 0.16754(2) 0.08751(2) 0.01704(9) Uani 1 d . .
Si2 Si 0.71114(4) 0.23318(2) 0.18756(2) 0.01671(9) Uani 1 d . .
Al Al 0.80895(5) 0.14639(2) 0.25776(2) 0.01513(9) Uani 1 d . .
O1 O 0.74953(13) 0.21147(4) 0.10635(6) 0.0216(2) Uani 1 d . .
O2 O 0.95435(12) 0.13293(4) 0.31669(6) 0.0192(2) Uani 1 d . .
O3 O 0.46974(18) -0.04780(5) 0.24072(13) 0.0568(5) Uani 1 d . .
O4 O 0.8048(2) -0.07259(5) 0.19397(9) 0.0476(4) Uani 1 d . .
O5 O 0.69819(15) -0.04758(5) 0.39013(8) 0.0356(3) Uani 1 d . .
N1 N 0.78798(13) 0.13116(4) 0.15597(7) 0.0163(2) Uani 1 d . .
N2 N 0.78802(13) 0.20393(4) 0.26059(7) 0.0165(3) Uani 1 d . .
C1 C 0.73356(17) 0.09156(5) 0.13152(8) 0.0172(3) Uani 1 d . .
C2 C 0.58988(18) 0.08534(5) 0.12282(10) 0.0226(3) Uani 1 d . .
C3 C 0.53921(18) 0.04717(6) 0.09454(10) 0.0258(3) Uani 1 d . .
H3 H 0.4428 0.0433 0.0883 0.031 Uiso 1 calc . .
C4 C 0.62569(19) 0.01484(5) 0.07533(10) 0.0252(3) Uani 1 d . .
H4 H 0.5895 -0.0108 0.0557 0.03 Uiso 1 calc . .
C5 C 0.76600(19) 0.02065(5) 0.08529(9) 0.0231(3) Uani 1 d . .
H5 H 0.826 -0.0014 0.0723 0.028 Uiso 1 calc . .
C6 C 0.82148(17) 0.05818(5) 0.11400(9) 0.0199(3) Uani 1 d . .
C7 C 0.48807(19) 0.11921(6) 0.14233(13) 0.0341(4) Uani 1 d . .
H7 H 0.5417 0.1443 0.1607 0.041 Uiso 1 calc . .
C8 C 0.3993(2) 0.13262(8) 0.07241(15) 0.0461(6) Uani 1 d . .
H8A H 0.4585 0.1419 0.0321 0.069 Uiso 1 calc . .
H8B H 0.3391 0.1557 0.0864 0.069 Uiso 1 calc . .
H8C H 0.3435 0.1088 0.054 0.069 Uiso 1 calc . .
C9 C 0.3961(2) 0.10566(8) 0.20647(13) 0.0412(5) Uani 1 d . .
H9A H 0.341 0.0814 0.1896 0.062 Uiso 1 calc . .
H9B H 0.3353 0.1289 0.219 0.062 Uiso 1 calc . .
H9C H 0.4534 0.0981 0.2518 0.062 Uiso 1 calc . .
C10 C 0.97666(18) 0.06165(6) 0.12420(11) 0.0255(4) Uani 1 d . .
H10 H 0.9989 0.0884 0.1519 0.031 Uiso 1 calc . .
C11 C 1.0423(2) 0.06332(7) 0.04660(13) 0.0376(5) Uani 1 d . .
H11A H 1.0211 0.0374 0.0183 0.056 Uiso 1 calc . .
H11B H 1.1419 0.0662 0.0544 0.056 Uiso 1 calc . .
H11C H 1.0057 0.0874 0.0175 0.056 Uiso 1 calc . .
C12 C 1.0381(2) 0.02539(7) 0.17123(12) 0.0345(4) Uani 1 d . .
H12A H 0.9967 0.0246 0.221 0.052 Uiso 1 calc . .
H12B H 1.1375 0.0294 0.1786 0.052 Uiso 1 calc . .
H12C H 1.0197 -0.0011 0.1443 0.052 Uiso 1 calc . .
C13 C 0.76816(19) 0.15109(6) -0.01036(9) 0.0256(3) Uani 1 d . .
H13A H 0.6676 0.1508 -0.0141 0.038 Uiso 1 calc . .
H13B H 0.803 0.123 -0.0208 0.038 Uiso 1 calc . .
H13C H 0.8023 0.1709 -0.0477 0.038 Uiso 1 calc . .
C14 C 1.01727(18) 0.17769(6) 0.08815(10) 0.0258(3) Uani 1 d . .
H14A H 1.0334 0.2072 0.0756 0.039 Uiso 1 calc . .
H14B H 1.0588 0.1597 0.0502 0.039 Uiso 1 calc . .
H14C H 1.0585 0.1715 0.1389 0.039 Uiso 1 calc . .
C15 C 0.51962(18) 0.23457(6) 0.18810(10) 0.0248(3) Uani 1 d . .
H15A H 0.4822 0.2441 0.1383 0.037 Uiso 1 calc . .
H15B H 0.4913 0.2539 0.2278 0.037 Uiso 1 calc . .
H15C H 0.4849 0.2064 0.1985 0.037 Uiso 1 calc . .
C16 C 0.7745(2) 0.28836(5) 0.18781(11) 0.0273(4) Uani 1 d . .
H16A H 0.8668 0.2891 0.1681 0.041 Uiso 1 calc . .
H16B H 0.7776 0.2993 0.2401 0.041 Uiso 1 calc . .
H16C H 0.7125 0.3056 0.1554 0.041 Uiso 1 calc . .
C17 C 0.84178(17) 0.22679(5) 0.32672(9) 0.0187(3) Uani 1 d . .
C18 C 0.76028(18) 0.23345(5) 0.39020(9) 0.0213(3) Uani 1 d . .
C19 C 0.8165(2) 0.25526(6) 0.45349(10) 0.0273(4) Uani 1 d . .
H19 H 0.7618 0.2599 0.4961 0.033 Uiso 1 calc . .
C20 C 0.9494(2) 0.27027(6) 0.45550(11) 0.0306(4) Uani 1 d . .
H20 H 0.9863 0.2846 0.4993 0.037 Uiso 1 calc . .
C21 C 1.02826(19) 0.26423(6) 0.39295(11) 0.0281(4) Uani 1 d . .
H21 H 1.1196 0.2746 0.3942 0.034 Uiso 1 calc . .
C22 C 0.97682(18) 0.24323(5) 0.32804(10) 0.0223(3) Uani 1 d . .
C23 C 0.61258(18) 0.21859(5) 0.39256(10) 0.0238(3) Uani 1 d . .
H23 H 0.5902 0.2023 0.3449 0.029 Uiso 1 calc . .
C24 C 0.5899(2) 0.18986(7) 0.46098(12) 0.0363(4) Uani 1 d . .
H24A H 0.6501 0.1654 0.4585 0.054 Uiso 1 calc . .
H24B H 0.494 0.1807 0.4597 0.054 Uiso 1 calc . .
H24C H 0.6111 0.2052 0.5084 0.054 Uiso 1 calc . .
C25 C 0.5144(2) 0.25600(6) 0.39439(11) 0.0311(4) Uani 1 d . .
H25A H 0.5351 0.2726 0.4405 0.047 Uiso 1 calc . .
H25B H 0.4197 0.2458 0.3946 0.047 Uiso 1 calc . .
H25C H 0.5257 0.2735 0.3492 0.047 Uiso 1 calc . .
C26 C 1.07060(18) 0.23804(6) 0.26170(11) 0.0255(4) Uani 1 d . .
H26 H 1.0124 0.2292 0.2161 0.031 Uiso 1 calc . .
C27 C 1.1433(2) 0.27898(6) 0.24111(13) 0.0350(4) Uani 1 d . .
H27A H 1.0756 0.3016 0.2353 0.053 Uiso 1 calc . .
H27B H 1.1892 0.2752 0.1931 0.053 Uiso 1 calc . .
H27C H 1.2114 0.2862 0.2818 0.053 Uiso 1 calc . .
C28 C 1.17765(19) 0.20369(6) 0.27798(12) 0.0309(4) Uani 1 d . .
H28A H 1.2331 0.2108 0.3242 0.046 Uiso 1 calc . .
H28B H 1.2372 0.2014 0.2347 0.046 Uiso 1 calc . .
H28C H 1.1311 0.1769 0.2854 0.046 Uiso 1 calc . .
C29 C 0.91148(16) 0.10380(5) 0.37017(9) 0.0185(3) Uani 1 d . .
C30 C 0.91719(17) 0.12211(5) 0.45086(9) 0.0207(3) Uani 1 d . .
C31 C 0.84775(19) 0.10352(5) 0.50972(10) 0.0236(3) Uani 1 d . .
H31 H 0.7945 0.079 0.4998 0.028 Uiso 1 calc . .
C32 C 0.8558(2) 0.12051(6) 0.58277(10) 0.0304(4) Uani 1 d . .
H32 H 0.808 0.1077 0.6225 0.037 Uiso 1 calc . .
C33 C 0.9339(2) 0.15628(6) 0.59775(10) 0.0331(4) Uani 1 d . .
H33 H 0.9392 0.1681 0.6475 0.04 Uiso 1 calc . .
C34 C 1.0035(2) 0.17454(6) 0.53966(11) 0.0328(4) Uani 1 d . .
H34 H 1.057 0.199 0.5497 0.039 Uiso 1 calc . .
C35 C 0.9961(2) 0.15749(6) 0.46639(10) 0.0270(4) Uani 1 d . .
H35 H 1.0452 0.1702 0.427 0.032 Uiso 1 calc . .
C36 C 1.00170(17) 0.06494(5) 0.36962(9) 0.0202(3) Uani 1 d . .
C37 C 1.13709(19) 0.06971(6) 0.34874(10) 0.0255(3) Uani 1 d . .
H37 H 1.168 0.0963 0.3321 0.031 Uiso 1 calc . .
C38 C 1.2271(2) 0.03591(6) 0.35212(11) 0.0306(4) Uani 1 d . .
H38 H 1.319 0.0395 0.3377 0.037 Uiso 1 calc . .
C39 C 1.1834(2) -0.00304(6) 0.37639(11) 0.0316(4) Uani 1 d . .
H39 H 1.2453 -0.0261 0.379 0.038 Uiso 1 calc . .
C40 C 1.0489(2) -0.00817(6) 0.39685(11) 0.0296(4) Uani 1 d . .
H40 H 1.0183 -0.0349 0.413 0.036 Uiso 1 calc . .
C41 C 0.95841(19) 0.02569(5) 0.39392(10) 0.0242(3) Uani 1 d . .
H41 H 0.8667 0.022 0.4086 0.029 Uiso 1 calc . .
C45 C 0.4575(3) -0.09132(7) 0.25658(14) 0.0450(5) Uani 1 d . .
H45A H 0.438 -0.0956 0.3109 0.054 Uiso 1 calc A 1
H45B H 0.5442 -0.1059 0.2463 0.054 Uiso 1 calc A 1
C46 C 0.7519(3) -0.09332(7) 0.12591(13) 0.0472(6) Uani 1 d . .
H46A H 0.7815 -0.0784 0.08 0.057 Uiso 1 calc . .
H46B H 0.6504 -0.0939 0.1245 0.057 Uiso 1 calc . .
C47 C 0.8084(3) -0.13718(7) 0.12819(14) 0.0532(7) Uani 1 d . .
H47A H 0.8323 -0.1466 0.0767 0.064 Uiso 1 calc B 1
H47B H 0.7418 -0.1571 0.1489 0.064 Uiso 1 calc B 1
C50 C 0.7710(3) -0.07774(9) 0.43773(15) 0.0492(6) Uani 1 d . .
H50A H 0.8257 -0.0636 0.4792 0.059 Uiso 1 calc . .
H50B H 0.8331 -0.0949 0.4074 0.059 Uiso 1 calc . .
C51 C 0.6598(3) -0.10458(9) 0.46987(16) 0.0527(6) Uani 1 d . .
H51A H 0.6894 -0.1162 0.5203 0.063 Uiso 1 calc . .
H51B H 0.634 -0.1279 0.4349 0.063 Uiso 1 calc . .
C52 C 0.5422(3) -0.07414(10) 0.47668(14) 0.0531(6) Uani 1 d . .
H52A H 0.5252 -0.0684 0.5309 0.064 Uiso 1 calc . .
H52B H 0.4571 -0.0853 0.4513 0.064 Uiso 1 calc . .
C53 C 0.5894(3) -0.03478(9) 0.43675(14) 0.0471(6) Uani 1 d . .
H53A H 0.5131 -0.0225 0.405 0.057 Uiso 1 calc . .
H53B H 0.6226 -0.0136 0.4746 0.057 Uiso 1 calc . .
C48 C 0.9349(4) -0.13332(10) 0.18067(19) 0.0661(8) Uani 0.650(6) d C 1
H48A H 1.0147 -0.123 0.1533 0.079 Uiso 0.650(6) calc C 1
H48B H 0.9587 -0.1603 0.206 0.079 Uiso 0.650(6) calc C 1
C49 C 0.8857(6) -0.10128(15) 0.2365(3) 0.0451(10) Uani 0.650(6) d C 1
H49A H 0.831 -0.115 0.2756 0.054 Uiso 0.650(6) calc C 1
H49B H 0.9646 -0.0869 0.2625 0.054 Uiso 0.650(6) calc C 1
C48A C 0.9349(4) -0.13332(10) 0.18067(19) 0.0661(8) Uani 0.350(6) d C 2
H48C H 1.0175 -0.1379 0.151 0.079 Uiso 0.350(6) calc C 2
H48D H 0.9331 -0.1553 0.2204 0.079 Uiso 0.350(6) calc C 2
C49A C 0.9439(10) -0.0904(3) 0.2188(6) 0.050(2) Uani 0.350(6) d C 2
H49C H 0.9551 -0.0927 0.275 0.06 Uiso 0.350(6) calc C 2
H49D H 1.0197 -0.0734 0.1994 0.06 Uiso 0.350(6) calc C 2
C42 C 0.3515(8) -0.0350(3) 0.2013(3) 0.0402(13) Uani 0.650(6) d C 1
H42A H 0.3641 -0.0074 0.1767 0.048 Uiso 0.650(6) calc C 1
H42B H 0.2734 -0.0333 0.2352 0.048 Uiso 0.650(6) calc C 1
C43 C 0.3311(5) -0.06891(14) 0.1434(2) 0.0508(11) Uani 0.650(6) d C 1
H43A H 0.4052 -0.0697 0.1068 0.061 Uiso 0.650(6) calc C 1
H43B H 0.2407 -0.0672 0.1156 0.061 Uiso 0.650(6) calc C 1
C44 C 0.3406(6) -0.10880(12) 0.2055(3) 0.0543(14) Uani 0.650(6) d C 1
H44A H 0.255 -0.1123 0.233 0.065 Uiso 0.650(6) calc C 1
H44B H 0.3652 -0.1356 0.181 0.065 Uiso 0.650(6) calc C 1
C42A C 0.3587(13) -0.0408(4) 0.1715(8) 0.047(3) Uani 0.350(6) d C 2
H42C H 0.3261 -0.0114 0.17 0.056 Uiso 0.350(6) calc C 2
H42D H 0.3979 -0.0478 0.1221 0.056 Uiso 0.350(6) calc C 2
C43A C 0.2468(6) -0.06957(17) 0.1882(3) 0.0318(15) Uani 0.350(6) d C 2
H43C H 0.1712 -0.071 0.1486 0.038 Uiso 0.350(6) calc C 2
H43D H 0.2124 -0.0673 0.2403 0.038 Uiso 0.350(6) calc C 2
C44A C 0.3927 -0.1098 0.177 0.052(2) Uani 0.350(6) d C 2
H44C H 0.3632 -0.1394 0.1796 0.063 Uiso 0.350(6) calc C 2
H44D H 0.4492 -0.1047 0.1325 0.063 Uiso 0.350(6) calc C 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.
;
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
Se C29 2.0484(16) . ?
Se Al 2.4255(5) . ?
Se K 3.3501(4) . ?
K O4 2.6930(16) . ?
K O3 2.7062(17) . ?
K O5 2.7322(14) . ?
K C5 3.1966(17) . ?
K C4 3.2999(18) . ?
K C6 3.4207(16) . ?
K C41 3.4844(18) . ?
K C53 3.538(2) . ?
Si1 O1 1.6383(12) . ?
Si1 N1 1.7279(13) . ?
Si1 C13 1.8627(17) . ?
Si1 C14 1.8743(18) . ?
Si2 O1 1.6430(12) . ?
Si2 N2 1.7274(13) . ?
Si2 C16 1.8655(18) . ?
Si2 C15 1.8699(18) . ?
Al O2 1.7687(12) . ?
Al N2 1.8477(14) . ?
Al N1 1.8526(13) . ?
O2 C29 1.3983(19) . ?
O3 C42 1.379(8) . ?
O3 C45 1.422(3) . ?
O3 C42A 1.604(13) . ?
O4 C49 1.400(5) . ?
O4 C46 1.439(3) . ?
O4 C49A 1.516(9) . ?
O5 C53 1.430(3) . ?
O5 C50 1.439(3) . ?
N1 C1 1.4284(19) . ?
N2 C17 1.448(2) . ?
C1 C6 1.410(2) . ?
C1 C2 1.417(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.518(2) . ?
C3 C4 1.384(3) . ?
C3 H3 0.95 . ?
C4 C5 1.385(3) . ?
C4 H4 0.95 . ?
C5 C6 1.398(2) . ?
C5 H5 0.95 . ?
C6 C10 1.521(2) . ?
C7 C8 1.529(3) . ?
C7 C9 1.534(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.527(3) . ?
C10 C11 1.532(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.415(2) . ?
C17 C22 1.417(2) . ?
C18 C19 1.400(2) . ?
C18 C23 1.520(2) . ?
C19 C20 1.382(3) . ?
C19 H19 0.95 . ?
C20 C21 1.383(3) . ?
C20 H20 0.95 . ?
C21 C22 1.394(2) . ?
C21 H21 0.95 . ?
C22 C26 1.523(2) . ?
C23 C25 1.531(2) . ?
C23 C24 1.534(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 1.531(3) . ?
C26 C27 1.537(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 C36 1.521(2) . ?
C29 C30 1.530(2) . ?
C30 C35 1.386(2) . ?
C30 C31 1.394(2) . ?
C31 C32 1.390(2) . ?
C31 H31 0.95 . ?
C32 C33 1.390(3) . ?
C32 H32 0.95 . ?
C33 C34 1.380(3) . ?
C33 H33 0.95 . ?
C34 C35 1.394(3) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 C41 1.395(2) . ?
C36 C37 1.396(3) . ?
C37 C38 1.390(3) . ?
C37 H37 0.95 . ?
C38 C39 1.387(3) . ?
C38 H38 0.95 . ?
C39 C40 1.386(3) . ?
C39 H39 0.95 . ?
C40 C41 1.395(3) . ?
C40 H40 0.95 . ?
C41 H41 0.95 . ?
C45 C44 1.523(5) . ?
C45 C44A 1.616(2) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 C47 1.503(3) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48A 1.510(4) . ?
C47 C48 1.510(4) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C50 C51 1.512(3) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 C52 1.512(4) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 C53 1.520(4) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C48 C49 1.510(5) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C48A C49A 1.526(9) . ?
C48A H48C 0.99 . ?
C48A H48D 0.99 . ?
C49A H49C 0.99 . ?
C49A H49D 0.99 . ?
C42 C43 1.491(6) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.674(6) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C42A C43A 1.466(15) . ?
C42A H42C 0.99 . ?
C42A H42D 0.99 . ?
C43A C44A 1.934(6) . ?
C43A H43C 0.99 . ?
C43A H43D 0.99 . ?
C44A H44C 0.99 . ?
C44A H44D 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
C29 Se Al 69.19(5) . . ?
C29 Se K 105.94(5) . . ?
Al Se K 113.954(13) . . ?
O4 K O3 80.78(6) . . ?
O4 K O5 86.80(5) . . ?
O3 K O5 76.31(5) . . ?
O4 K C5 73.42(5) . . ?
O3 K C5 102.55(6) . . ?
O5 K C5 160.03(5) . . ?
O4 K C4 79.24(5) . . ?
O3 K C4 80.10(6) . . ?
O5 K C4 154.21(5) . . ?
C5 K C4 24.55(5) . . ?
O4 K Se 157.42(5) . . ?
O3 K Se 121.77(4) . . ?
O5 K Se 97.07(3) . . ?
C5 K Se 100.22(3) . . ?
C4 K Se 104.15(3) . . ?
O4 K C6 91.44(5) . . ?
O3 K C6 122.12(5) . . ?
O5 K C6 160.97(5) . . ?
C5 K C6 24.08(4) . . ?
C4 K C6 42.33(4) . . ?
Se K C6 77.67(3) . . ?
O4 K C41 103.84(5) . . ?
O3 K C41 141.64(6) . . ?
O5 K C41 66.12(4) . . ?
C5 K C41 115.37(4) . . ?
C4 K C41 138.25(4) . . ?
Se K C41 58.58(3) . . ?
C6 K C41 96.05(4) . . ?
O4 K C53 105.48(6) . . ?
O3 K C53 69.02(7) . . ?
O5 K C53 21.90(5) . . ?
C5 K C53 171.49(6) . . ?
C4 K C53 147.23(6) . . ?
Se K C53 83.92(5) . . ?
C6 K C53 161.57(5) . . ?
C41 K C53 73.13(5) . . ?
O1 Si1 N1 108.13(6) . . ?
O1 Si1 C13 107.31(7) . . ?
N1 Si1 C13 112.33(7) . . ?
O1 Si1 C14 108.72(7) . . ?
N1 Si1 C14 111.52(7) . . ?
C13 Si1 C14 108.69(8) . . ?
O1 Si2 N2 107.85(6) . . ?
O1 Si2 C16 108.09(8) . . ?
N2 Si2 C16 112.06(7) . . ?
O1 Si2 C15 106.44(7) . . ?
N2 Si2 C15 114.10(7) . . ?
C16 Si2 C15 108.00(8) . . ?
O2 Al N2 108.18(6) . . ?
O2 Al N1 123.30(6) . . ?
N2 Al N1 106.20(6) . . ?
O2 Al Se 79.79(4) . . ?
N2 Al Se 129.67(5) . . ?
N1 Al Se 109.64(4) . . ?
Si1 O1 Si2 131.55(7) . . ?
C29 O2 Al 107.24(10) . . ?
C42 O3 C45 108.2(4) . . ?
C45 O3 C42A 102.9(5) . . ?
C42 O3 K 125.5(4) . . ?
C45 O3 K 125.06(14) . . ?
C42A O3 K 123.1(5) . . ?
C49 O4 C46 108.2(2) . . ?
C46 O4 C49A 110.4(4) . . ?
C49 O4 K 121.73(19) . . ?
C46 O4 K 126.84(14) . . ?
C49A O4 K 121.9(3) . . ?
C53 O5 C50 102.62(17) . . ?
C53 O5 K 112.64(13) . . ?
C50 O5 K 144.37(13) . . ?
C1 N1 Si1 118.58(10) . . ?
C1 N1 Al 122.96(10) . . ?
Si1 N1 Al 118.38(7) . . ?
C17 N2 Si2 116.78(10) . . ?
C17 N2 Al 119.05(10) . . ?
Si2 N2 Al 124.15(7) . . ?
C6 C1 C2 118.67(15) . . ?
C6 C1 N1 120.78(14) . . ?
C2 C1 N1 120.53(14) . . ?
C3 C2 C1 119.49(16) . . ?
C3 C2 C7 118.44(16) . . ?
C1 C2 C7 122.07(15) . . ?
C4 C3 C2 121.76(16) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.69(16) . . ?
C3 C4 K 90.49(11) . . ?
C5 C4 K 73.55(10) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
K C4 H4 105.6 . . ?
C4 C5 C6 121.61(16) . . ?
C4 C5 K 81.91(10) . . ?
C6 C5 K 86.98(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
K C5 H5 101.4 . . ?
C5 C6 C1 119.72(15) . . ?
C5 C6 C10 118.14(15) . . ?
C1 C6 C10 122.14(14) . . ?
C5 C6 K 68.94(9) . . ?
C1 C6 K 92.39(9) . . ?
C10 C6 K 108.66(10) . . ?
C2 C7 C8 111.73(18) . . ?
C2 C7 C9 112.12(17) . . ?
C8 C7 C9 109.79(17) . . ?
C2 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C9 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 C12 111.85(15) . . ?
C6 C10 C11 110.69(15) . . ?
C12 C10 C11 109.65(16) . . ?
C6 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
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 119.23(15) . . ?
C18 C17 N2 120.70(15) . . ?
C22 C17 N2 120.07(14) . . ?
C19 C18 C17 119.02(16) . . ?
C19 C18 C23 118.04(15) . . ?
C17 C18 C23 122.93(15) . . ?
C20 C19 C18 121.65(17) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 119.22(16) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 121.51(17) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 119.33(16) . . ?
C21 C22 C26 118.04(16) . . ?
C17 C22 C26 122.61(15) . . ?
C18 C23 C25 110.63(15) . . ?
C18 C23 C24 112.30(16) . . ?
C25 C23 C24 109.62(15) . . ?
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 C28 111.37(15) . . ?
C22 C26 C27 112.81(15) . . ?
C28 C26 C27 109.48(15) . . ?
C22 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C36 110.24(13) . . ?
O2 C29 C30 111.59(13) . . ?
C36 C29 C30 108.74(13) . . ?
O2 C29 Se 103.52(10) . . ?
C36 C29 Se 113.81(11) . . ?
C30 C29 Se 108.92(11) . . ?
C35 C30 C31 119.05(16) . . ?
C35 C30 C29 119.25(15) . . ?
C31 C30 C29 121.68(15) . . ?
C32 C31 C30 120.56(17) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.08(18) . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C34 C33 C32 119.42(17) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.66(18) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 120.21(18) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C41 C36 C37 118.82(16) . . ?
C41 C36 C29 123.11(15) . . ?
C37 C36 C29 117.91(15) . . ?
C38 C37 C36 120.55(17) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.33(18) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 119.58(17) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.32(17) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.40(17) . . ?
C36 C41 K 103.92(11) . . ?
C40 C41 K 104.59(12) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
K C41 H41 60.3 . . ?
O3 C45 C44 108.0(2) . . ?
O3 C45 C44A 102.71(17) . . ?
O3 C45 H45A 110.1 . . ?
C44 C45 H45A 110.1 . . ?
O3 C45 H45B 110.1 . . ?
C44 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
O4 C46 C47 106.8(2) . . ?
O4 C46 H46A 110.4 . . ?
C47 C46 H46A 110.4 . . ?
O4 C46 H46B 110.4 . . ?
C47 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
C46 C47 C48A 103.2(2) . . ?
C46 C47 C48 103.2(2) . . ?
C46 C47 H47A 111.1 . . ?
C48 C47 H47A 111.1 . . ?
C46 C47 H47B 111.1 . . ?
C48 C47 H47B 111.1 . . ?
H47A C47 H47B 109.1 . . ?
O5 C50 C51 104.6(2) . . ?
O5 C50 H50A 110.8 . . ?
C51 C50 H50A 110.8 . . ?
O5 C50 H50B 110.8 . . ?
C51 C50 H50B 110.8 . . ?
H50A C50 H50B 108.9 . . ?
C50 C51 C52 103.1(2) . . ?
C50 C51 H51A 111.1 . . ?
C52 C51 H51A 111.1 . . ?
C50 C51 H51B 111.1 . . ?
C52 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
C51 C52 C53 104.25(19) . . ?
C51 C52 H52A 110.9 . . ?
C53 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C53 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
O5 C53 C52 106.1(2) . . ?
O5 C53 K 45.46(10) . . ?
C52 C53 K 139.74(17) . . ?
O5 C53 H53A 110.5 . . ?
C52 C53 H53A 110.5 . . ?
K C53 H53A 69.4 . . ?
O5 C53 H53B 110.5 . . ?
C52 C53 H53B 110.5 . . ?
K C53 H53B 107 . . ?
H53A C53 H53B 108.7 . . ?
C47 C48 C49 100.1(3) . . ?
C47 C48 H48A 111.8 . . ?
C49 C48 H48A 111.8 . . ?
C47 C48 H48B 111.8 . . ?
C49 C48 H48B 111.8 . . ?
H48A C48 H48B 109.5 . . ?
O4 C49 C48 106.6(3) . . ?
O4 C49 H49A 110.4 . . ?
C48 C49 H49A 110.4 . . ?
O4 C49 H49B 110.4 . . ?
C48 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C47 C48A C49A 111.7(4) . . ?
C47 C48A H48C 109.3 . . ?
C49A C48A H48C 109.3 . . ?
C47 C48A H48D 109.3 . . ?
C49A C48A H48D 109.3 . . ?
H48C C48A H48D 107.9 . . ?
O4 C49A C48A 100.2(5) . . ?
O4 C49A H49C 111.7 . . ?
C48A C49A H49C 111.7 . . ?
O4 C49A H49D 111.7 . . ?
C48A C49A H49D 111.7 . . ?
H49C C49A H49D 109.5 . . ?
O3 C42 C43 102.0(5) . . ?
O3 C42 H42A 111.4 . . ?
C43 C42 H42A 111.4 . . ?
O3 C42 H42B 111.4 . . ?
C43 C42 H42B 111.4 . . ?
H42A C42 H42B 109.2 . . ?
C42 C43 C44 96.2(4) . . ?
C42 C43 H43A 112.5 . . ?
C44 C43 H43A 112.5 . . ?
C42 C43 H43B 112.5 . . ?
C44 C43 H43B 112.5 . . ?
H43A C43 H43B 110 . . ?
C45 C44 C43 97.0(3) . . ?
C45 C44 H44A 112.4 . . ?
C43 C44 H44A 112.4 . . ?
C45 C44 H44B 112.4 . . ?
C43 C44 H44B 112.4 . . ?
H44A C44 H44B 109.9 . . ?
C43A C42A O3 104.2(9) . . ?
C43A C42A H42C 110.9 . . ?
O3 C42A H42C 110.9 . . ?
C43A C42A H42D 110.9 . . ?
O3 C42A H42D 110.9 . . ?
H42C C42A H42D 108.9 . . ?
C42A C43A C44A 80.5(5) . . ?
C42A C43A H43C 115.2 . . ?
C44A C43A H43C 115.2 . . ?
C42A C43A H43D 115.2 . . ?
C44A C43A H43D 115.2 . . ?
H43C C43A H43D 112.2 . . ?
C45 C44A C43A 86.0(2) . . ?
C45 C44A H44C 114.3 . . ?
C43A C44A H44C 114.3 . . ?
C45 C44A H44D 114.3 . . ?
C43A C44A H44D 114.3 . . ?
H44C C44A H44D 111.5 . . ?

####################################################################### 
# 
# 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_[K(c-222)][1-S]
_database_code_depnum_ccdc_archive 'CCDC 2038727'
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.	2022-03-31 downloaded from the CCDC.
;

_audit_creation_date             2020-05-19T18:24:41-00:00
_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         
'C28 H46 Al N2 O S Si2, C18 H36 K N2 O6, C4 H8 O'
_chemical_formula_sum            'C50 H90 Al K N4 O8 S Si2'
_chemical_formula_weight         1029.57

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

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

_cell_length_a                   10.0626(4)
_cell_length_b                   17.1004(6)
_cell_length_c                   17.2361(6)
_cell_angle_alpha                88.851(3)
_cell_angle_beta                 83.037(3)
_cell_angle_gamma                84.293(3)
_cell_volume                     2929.34(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    149.95(15)
_cell_measurement_reflns_used    11544
_cell_measurement_theta_min      4.467
_cell_measurement_theta_max      73.44
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.105
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 3 -5 0.078
-5 -1 6 0.0327
-2 -11 0 0.0452
3 -7 -5 0.0682
5 6 7 0.0623
4 1 9 0.06
0 -7 8 0.0511
-4 -9 1 0.0441
-1 6 -9 0.048
-3 9 -3 0.0654
0 -11 3 0.046
7 0 1 0.0714
-2 8 5 0.0565
-4 4 6 0.0422
2 9 6 0.0633
-5 -3 -8 0.0741
6 0 5 0.0493
0 -7 -9 0.0697
-1 5 9 0.0516
-6 5 0 0.0437
-6 -3 2 0.043


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

_exptl_absorpt_coefficient_mu    2.062
_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  0.88
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      149.95(15)
_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      0.1363824
_diffrn_orient_matrix_ub_12      -0.0504193
_diffrn_orient_matrix_ub_13      -0.0125335
_diffrn_orient_matrix_ub_21      -0.0194677
_diffrn_orient_matrix_ub_22      -0.0118528
_diffrn_orient_matrix_ub_23      -0.0861168
_diffrn_orient_matrix_ub_31      0.0709937
_diffrn_orient_matrix_ub_32      0.0742696
_diffrn_orient_matrix_ub_33      -0.0231378
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_number            40119
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.6489
_diffrn_reflns_theta_max         73.3368
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9744
_diffrn_measured_fraction_theta_max 0.9898
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_number_total             11663
_reflns_number_gt                8652
_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)+(0.0483P)²+3.6673P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11663
_refine_ls_number_parameters     616
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.151
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   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'
S S 0.3331 0.5567 '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 0.64316(7) 0.15903(4) 0.55109(4) 0.03172(16) Uani 1 d . .
S S 0.24583(9) 0.22209(5) 0.28153(5) 0.03651(19) Uani 1 d . .
Si1 Si 0.28800(9) 0.35333(5) 0.01552(5) 0.02778(18) Uani 1 d . .
Si2 Si 0.14400(9) 0.47265(5) 0.13112(5) 0.02816(18) Uani 1 d . .
Al Al 0.23558(9) 0.30487(5) 0.19214(5) 0.02607(19) Uani 1 d . .
O1 O 0.2123(2) 0.43848(12) 0.04581(12) 0.0316(5) Uani 1 d . .
O2 O 0.5470(2) 0.20297(13) 0.41074(13) 0.0347(5) Uani 1 d . .
O3 O 0.4175(2) 0.27280(14) 0.55098(14) 0.0388(5) Uani 1 d . .
O4 O 0.8962(2) 0.20815(14) 0.50334(14) 0.0388(5) Uani 1 d . .
O5 O 0.7648(3) 0.24570(14) 0.65463(15) 0.0417(6) Uani 1 d . .
O6 O 0.7300(2) -0.00359(12) 0.53289(14) 0.0356(5) Uani 1 d . .
O7 O 0.5457(3) 0.04904(13) 0.66492(14) 0.0382(5) Uani 1 d . .
N1 N 0.2499(3) 0.28474(14) 0.08760(14) 0.0274(5) Uani 1 d . .
N2 N 0.2091(3) 0.41231(14) 0.20167(14) 0.0261(5) Uani 1 d . .
N3 N 0.7986(3) 0.09954(15) 0.39842(16) 0.0322(6) Uani 1 d . .
N4 N 0.4812(3) 0.21696(16) 0.70384(16) 0.0373(6) Uani 1 d . .
C1 C 0.2246(3) 0.20797(17) 0.06343(18) 0.0302(7) Uani 1 d . .
C2 C 0.0911(4) 0.1910(2) 0.0610(2) 0.0380(8) Uani 1 d . .
C3 C 0.0685(5) 0.1172(3) 0.0339(3) 0.0602(12) Uani 1 d . .
H3 H -0.0211 0.105 0.0321 0.072 Uiso 1 calc . .
C4 C 0.1735(6) 0.0622(3) 0.0099(3) 0.0710(14) Uani 1 d . .
H4 H 0.1564 0.0131 -0.0097 0.085 Uiso 1 calc . .
C5 C 0.3036(5) 0.0783(2) 0.0142(3) 0.0572(11) Uani 1 d . .
H5 H 0.3756 0.0394 -0.0013 0.069 Uiso 1 calc . .
C6 C 0.3319(4) 0.15025(18) 0.0410(2) 0.0379(8) Uani 1 d . .
C7 C -0.0275(4) 0.2497(2) 0.0891(2) 0.0464(9) Uani 1 d . .
H7 H 0.0079 0.3016 0.0949 0.056 Uiso 1 calc . .
C8 C -0.1329(5) 0.2609(4) 0.0326(3) 0.0770(16) Uani 1 d . .
H8A H -0.1749 0.212 0.0293 0.116 Uiso 1 calc . .
H8B H -0.09 0.275 -0.0192 0.116 Uiso 1 calc . .
H8C H -0.2018 0.3031 0.0514 0.116 Uiso 1 calc . .
C9 C -0.0931(5) 0.2258(4) 0.1686(3) 0.0768(16) Uani 1 d . .
H9A H -0.1335 0.1765 0.164 0.115 Uiso 1 calc . .
H9B H -0.163 0.2671 0.1882 0.115 Uiso 1 calc . .
H9C H -0.0251 0.2184 0.2049 0.115 Uiso 1 calc . .
C10 C 0.4768(4) 0.1629(2) 0.0473(2) 0.0385(8) Uani 1 d . .
H10 H 0.4793 0.2192 0.0612 0.046 Uiso 1 calc . .
C11 C 0.5656(5) 0.1481(2) -0.0308(2) 0.0554(11) Uani 1 d . .
H11A H 0.5658 0.093 -0.0457 0.083 Uiso 1 calc . .
H11B H 0.6576 0.1593 -0.0254 0.083 Uiso 1 calc . .
H11C H 0.53 0.1824 -0.0712 0.083 Uiso 1 calc . .
C12 C 0.5301(5) 0.1123(2) 0.1131(2) 0.0544(10) Uani 1 d . .
H12A H 0.4754 0.1263 0.1627 0.082 Uiso 1 calc . .
H12B H 0.6238 0.1216 0.1165 0.082 Uiso 1 calc . .
H12C H 0.5254 0.0567 0.1021 0.082 Uiso 1 calc . .
C13 C 0.2259(4) 0.3267(2) -0.07673(19) 0.0387(8) Uani 1 d . .
H13A H 0.1283 0.3246 -0.0677 0.058 Uiso 1 calc . .
H13B H 0.2696 0.2752 -0.0941 0.058 Uiso 1 calc . .
H13C H 0.2472 0.3663 -0.117 0.058 Uiso 1 calc . .
C14 C 0.4700(4) 0.3680(2) -0.0041(2) 0.0402(8) Uani 1 d . .
H14A H 0.4805 0.418 -0.0319 0.06 Uiso 1 calc . .
H14B H 0.5172 0.3248 -0.0362 0.06 Uiso 1 calc . .
H14C H 0.5081 0.369 0.0455 0.06 Uiso 1 calc . .
C15 C -0.0415(3) 0.4748(2) 0.1315(2) 0.0411(8) Uani 1 d . .
H15A H -0.0674 0.4987 0.0827 0.062 Uiso 1 calc . .
H15B H -0.0871 0.5057 0.176 0.062 Uiso 1 calc . .
H15C H -0.0675 0.421 0.136 0.062 Uiso 1 calc . .
C16 C 0.1858(4) 0.57527(18) 0.1406(2) 0.0394(8) Uani 1 d . .
H16A H 0.2835 0.5756 0.1389 0.059 Uiso 1 calc . .
H16B H 0.1416 0.597 0.1904 0.059 Uiso 1 calc . .
H16C H 0.1544 0.6073 0.0974 0.059 Uiso 1 calc . .
C17 C 0.2418(3) 0.44461(16) 0.27269(17) 0.0271(6) Uani 1 d . .
C18 C 0.1433(3) 0.45722(17) 0.33834(18) 0.0315(7) Uani 1 d . .
C19 C 0.1813(4) 0.4850(2) 0.40681(19) 0.0398(8) Uani 1 d . .
H19 H 0.1154 0.4938 0.4509 0.048 Uiso 1 calc . .
C20 C 0.3113(4) 0.5003(2) 0.4126(2) 0.0453(9) Uani 1 d . .
H20 H 0.335 0.5183 0.4604 0.054 Uiso 1 calc . .
C21 C 0.4075(4) 0.4892(2) 0.3480(2) 0.0398(8) Uani 1 d . .
H21 H 0.4973 0.5 0.3517 0.048 Uiso 1 calc . .
C22 C 0.3744(3) 0.46250(17) 0.27773(18) 0.0312(7) Uani 1 d . .
C23 C -0.0017(4) 0.4406(2) 0.3363(2) 0.0386(8) Uani 1 d . .
H23 H -0.0095 0.4209 0.283 0.046 Uiso 1 calc . .
C24 C -0.0987(4) 0.5160(2) 0.3500(2) 0.0502(10) Uani 1 d . .
H24A H -0.0934 0.5365 0.4021 0.075 Uiso 1 calc . .
H24B H -0.1909 0.504 0.3461 0.075 Uiso 1 calc . .
H24C H -0.0735 0.5556 0.3104 0.075 Uiso 1 calc . .
C25 C -0.0414(5) 0.3763(2) 0.3958(2) 0.0555(11) Uani 1 d . .
H25A H 0.0182 0.328 0.3842 0.083 Uiso 1 calc . .
H25B H -0.1347 0.3661 0.3925 0.083 Uiso 1 calc . .
H25C H -0.0331 0.3939 0.4486 0.083 Uiso 1 calc . .
C26 C 0.4821(3) 0.45128(19) 0.2079(2) 0.0336(7) Uani 1 d . .
H26 H 0.4353 0.4493 0.1601 0.04 Uiso 1 calc . .
C27 C 0.5726(4) 0.5183(2) 0.1964(2) 0.0476(9) Uani 1 d . .
H27A H 0.5169 0.5686 0.1953 0.071 Uiso 1 calc . .
H27B H 0.6315 0.5113 0.1469 0.071 Uiso 1 calc . .
H27C H 0.6275 0.5181 0.2397 0.071 Uiso 1 calc . .
C28 C 0.5685(4) 0.3727(2) 0.2140(2) 0.0469(9) Uani 1 d . .
H28A H 0.6165 0.3729 0.2602 0.07 Uiso 1 calc . .
H28B H 0.6336 0.3652 0.167 0.07 Uiso 1 calc . .
H28C H 0.5104 0.3297 0.2187 0.07 Uiso 1 calc . .
C29 C 0.7067(4) 0.1102(2) 0.3382(2) 0.0372(7) Uani 1 d . .
H29A H 0.6421 0.0699 0.3461 0.045 Uiso 1 calc . .
H29B H 0.7595 0.1013 0.2863 0.045 Uiso 1 calc . .
C30 C 0.6288(4) 0.1904(2) 0.33810(19) 0.0381(8) Uani 1 d . .
H30A H 0.692 0.2314 0.3295 0.046 Uiso 1 calc . .
H30B H 0.5716 0.194 0.295 0.046 Uiso 1 calc . .
C31 C 0.4735(4) 0.27920(19) 0.4125(2) 0.0385(8) Uani 1 d . .
H31A H 0.4359 0.2899 0.3625 0.046 Uiso 1 calc . .
H31B H 0.5341 0.3199 0.4198 0.046 Uiso 1 calc . .
C32 C 0.3619(4) 0.2814(2) 0.4787(2) 0.0387(8) Uani 1 d . .
H32A H 0.305 0.332 0.4778 0.046 Uiso 1 calc . .
H32B H 0.3049 0.2385 0.4731 0.046 Uiso 1 calc . .
C33 C 0.3159(4) 0.2716(2) 0.6160(2) 0.0422(8) Uani 1 d . .
H33A H 0.2756 0.221 0.618 0.051 Uiso 1 calc . .
H33B H 0.2439 0.3146 0.6108 0.051 Uiso 1 calc . .
C34 C 0.3789(4) 0.2819(2) 0.6891(2) 0.0454(9) Uani 1 d . .
H34A H 0.4214 0.3319 0.6853 0.054 Uiso 1 calc . .
H34B H 0.3075 0.2859 0.7342 0.054 Uiso 1 calc . .
C35 C 0.9145(3) 0.1459(2) 0.3792(2) 0.0384(8) Uani 1 d . .
H35A H 0.8828 0.197 0.3566 0.046 Uiso 1 calc . .
H35B H 0.9792 0.1178 0.3388 0.046 Uiso 1 calc . .
C36 C 0.9860(3) 0.1606(2) 0.4486(2) 0.0388(8) Uani 1 d . .
H36A H 1.0147 0.11 0.4734 0.047 Uiso 1 calc . .
H36B H 1.0671 0.1877 0.4315 0.047 Uiso 1 calc . .
C37 C 0.9640(4) 0.2337(2) 0.5640(2) 0.0481(9) Uani 1 d . .
H37A H 1.0425 0.2608 0.5416 0.058 Uiso 1 calc . .
H37B H 0.9969 0.1879 0.5949 0.058 Uiso 1 calc . .
C38 C 0.8686(4) 0.2887(2) 0.6157(3) 0.0530(10) Uani 1 d . .
H38A H 0.9173 0.3121 0.6546 0.064 Uiso 1 calc . .
H38B H 0.8288 0.3318 0.584 0.064 Uiso 1 calc . .
C39 C 0.6773(4) 0.2939(2) 0.7097(2) 0.0488(9) Uani 1 d . .
H39A H 0.6302 0.3377 0.6822 0.059 Uiso 1 calc . .
H39B H 0.7302 0.3166 0.7471 0.059 Uiso 1 calc . .
C40 C 0.5760(4) 0.2443(2) 0.7532(2) 0.0443(9) Uani 1 d . .
H40A H 0.6247 0.1981 0.7762 0.053 Uiso 1 calc . .
H40B H 0.5246 0.2754 0.7967 0.053 Uiso 1 calc . .
C41 C 0.8453(4) 0.01580(19) 0.4060(2) 0.0391(8) Uani 1 d . .
H41A H 0.9303 0.0111 0.43 0.047 Uiso 1 calc . .
H41B H 0.8648 -0.0074 0.3533 0.047 Uiso 1 calc . .
C42 C 0.7451(4) -0.03038(19) 0.4547(2) 0.0379(8) Uani 1 d . .
H42A H 0.6574 -0.0232 0.4336 0.045 Uiso 1 calc . .
H42B H 0.7771 -0.087 0.4529 0.045 Uiso 1 calc . .
C43 C 0.6561(4) -0.05505(18) 0.5837(2) 0.0386(8) Uani 1 d . .
H43A H 0.7067 -0.1077 0.584 0.046 Uiso 1 calc . .
H43B H 0.5684 -0.0606 0.5649 0.046 Uiso 1 calc . .
C44 C 0.6338(4) -0.0225(2) 0.6645(2) 0.0415(8) Uani 1 d . .
H44A H 0.5929 -0.0611 0.7013 0.05 Uiso 1 calc . .
H44B H 0.7208 -0.0119 0.6814 0.05 Uiso 1 calc . .
C45 C 0.5027(4) 0.0744(2) 0.7423(2) 0.0463(9) Uani 1 d . .
H45A H 0.5819 0.0819 0.7694 0.056 Uiso 1 calc . .
H45B H 0.4522 0.034 0.7714 0.056 Uiso 1 calc . .
C46 C 0.4135(4) 0.1512(2) 0.7410(2) 0.0441(9) Uani 1 d . .
H46A H 0.336 0.1429 0.7129 0.053 Uiso 1 calc . .
H46B H 0.3779 0.1657 0.7954 0.053 Uiso 1 calc . .
O8 O 0.1102(8) 0.0816(5) 0.7814(5) 0.092(4) Uiso 0.65(2) d A 1
C47 C 0.0133(10) 0.0328(5) 0.8122(5) 0.137(3) Uani 0.65(2) d A 1
H47A H 0.0275 0.0166 0.8662 0.165 Uiso 0.65(2) calc A 1
H47B H 0.0184 -0.015 0.78 0.165 Uiso 0.65(2) calc A 1
C50 C 0.0512(9) 0.1612(6) 0.8007(6) 0.141(4) Uani 0.65(2) d A 1
H50A H 0.0932 0.1817 0.8441 0.17 Uiso 0.65(2) calc A 1
H50B H 0.066 0.1964 0.7548 0.17 Uiso 0.65(2) calc A 1
O8A O 0.0778(19) 0.1147(13) 0.7482(14) 0.122(8) Uiso 0.35(2) d A 2
C47A C 0.0133(10) 0.0328(5) 0.8122(5) 0.137(3) Uani 0.35(2) d A 2
H47C H 0.0214 -0.0189 0.7862 0.165 Uiso 0.35(2) calc A 2
H47D H 0.0465 0.0285 0.864 0.165 Uiso 0.35(2) calc A 2
C50A C 0.0512(9) 0.1612(6) 0.8007(6) 0.141(4) Uani 0.35(2) d A 2
H50C H 0.0705 0.2147 0.7826 0.17 Uiso 0.35(2) calc A 2
H50D H 0.1031 0.1459 0.8448 0.17 Uiso 0.35(2) calc A 2
C48 C -0.1232(10) 0.0803(7) 0.8113(8) 0.190(6) Uani 1 d . .
H48A H -0.1585 0.0758 0.7606 0.228 Uiso 1 calc A 1
H48B H -0.1897 0.0636 0.8539 0.228 Uiso 1 calc A 1
C49 C -0.0905(8) 0.1579(7) 0.8232(6) 0.144(4) Uani 1 d . .
H49A H -0.1138 0.1722 0.879 0.173 Uiso 1 calc A 1
H49B H -0.1426 0.1958 0.7915 0.173 Uiso 1 calc A 1



#----------------------------------------------------------------------------#
#                   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 poorly defined. The oxygen atoms was modelled over two
 positions with each atom isotropic

;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K O2 2.775(2) . ?
K O4 2.785(2) . ?
K O5 2.806(2) . ?
K O3 2.840(2) . ?
K O6 2.842(2) . ?
K O7 2.846(2) . ?
K N3 3.033(3) . ?
K N4 3.052(3) . ?
S Al 2.0760(11) . ?
Si1 O1 1.639(2) . ?
Si1 N1 1.727(3) . ?
Si1 C13 1.858(3) . ?
Si1 C14 1.863(4) . ?
Si2 O1 1.639(2) . ?
Si2 N2 1.726(3) . ?
Si2 C16 1.860(3) . ?
Si2 C15 1.862(4) . ?
Al N1 1.827(3) . ?
Al N2 1.838(2) . ?
O2 C30 1.420(4) . ?
O2 C31 1.432(4) . ?
O3 C33 1.423(4) . ?
O3 C32 1.425(4) . ?
O4 C37 1.414(4) . ?
O4 C36 1.431(4) . ?
O5 C39 1.429(4) . ?
O5 C38 1.431(4) . ?
O6 C42 1.418(4) . ?
O6 C43 1.427(4) . ?
O7 C45 1.415(4) . ?
O7 C44 1.437(4) . ?
N1 C1 1.441(4) . ?
N2 C17 1.440(4) . ?
N3 C29 1.468(4) . ?
N3 C41 1.471(4) . ?
N3 C35 1.476(4) . ?
N4 C40 1.468(5) . ?
N4 C46 1.469(4) . ?
N4 C34 1.477(4) . ?
C1 C2 1.409(5) . ?
C1 C6 1.411(5) . ?
C2 C3 1.403(5) . ?
C2 C7 1.519(5) . ?
C3 C4 1.372(7) . ?
C3 H3 0.95 . ?
C4 C5 1.375(7) . ?
C4 H4 0.95 . ?
C5 C6 1.390(5) . ?
C5 H5 0.95 . ?
C6 C10 1.512(5) . ?
C7 C9 1.513(6) . ?
C7 C8 1.521(6) . ?
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 1.528(5) . ?
C10 C11 1.534(5) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C22 1.411(5) . ?
C17 C18 1.416(4) . ?
C18 C19 1.390(5) . ?
C18 C23 1.518(5) . ?
C19 C20 1.375(6) . ?
C19 H19 0.95 . ?
C20 C21 1.388(5) . ?
C20 H20 0.95 . ?
C21 C22 1.391(4) . ?
C21 H21 0.95 . ?
C22 C26 1.520(5) . ?
C23 C25 1.538(5) . ?
C23 C24 1.542(5) . ?
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 1.529(4) . ?
C26 C28 1.536(5) . ?
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 1.510(5) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.499(5) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.499(5) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.506(5) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.499(6) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.510(5) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.507(5) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.493(5) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 C46 1.516(5) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
O8 C47 1.396(10) . ?
O8 C50 1.458(12) . ?
C47 C48 1.526(13) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C50 C49 1.438(10) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
O8A C50A 1.205(17) . ?
O8A C47A 1.88(3) . ?
C47A C48 1.526(13) . ?
C47A H47C 0.99 . ?
C47A H47D 0.99 . ?
C50A C49 1.438(10) . ?
C50A H50C 0.99 . ?
C50A H50D 0.99 . ?
C48 C49 1.423(12) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 H49A 0.99 . ?
C49 H49B 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
O2 K O4 93.24(7) . . ?
O2 K O5 130.44(7) . . ?
O4 K O5 60.87(7) . . ?
O2 K O3 60.51(7) . . ?
O4 K O3 117.49(7) . . ?
O5 K O3 93.02(7) . . ?
O2 K O6 104.18(7) . . ?
O4 K O6 94.55(7) . . ?
O5 K O6 118.35(8) . . ?
O3 K O6 143.89(7) . . ?
O2 K O7 128.57(7) . . ?
O4 K O7 133.75(8) . . ?
O5 K O7 95.67(7) . . ?
O3 K O7 101.89(7) . . ?
O6 K O7 60.25(7) . . ?
O2 K N3 60.36(7) . . ?
O4 K N3 60.42(7) . . ?
O5 K N3 120.74(8) . . ?
O3 K N3 120.50(7) . . ?
O6 K N3 59.97(7) . . ?
O7 K N3 119.36(7) . . ?
O2 K N4 118.98(8) . . ?
O4 K N4 120.92(8) . . ?
O5 K N4 60.60(8) . . ?
O3 K N4 59.00(7) . . ?
O6 K N4 119.56(7) . . ?
O7 K N4 59.96(7) . . ?
N3 K N4 178.66(8) . . ?
O1 Si1 N1 107.45(12) . . ?
O1 Si1 C13 109.49(14) . . ?
N1 Si1 C13 110.17(14) . . ?
O1 Si1 C14 105.61(14) . . ?
N1 Si1 C14 114.50(15) . . ?
C13 Si1 C14 109.43(17) . . ?
O1 Si2 N2 107.34(12) . . ?
O1 Si2 C16 109.07(14) . . ?
N2 Si2 C16 111.02(14) . . ?
O1 Si2 C15 106.56(15) . . ?
N2 Si2 C15 114.47(15) . . ?
C16 Si2 C15 108.19(17) . . ?
N1 Al N2 106.22(12) . . ?
N1 Al S 126.44(9) . . ?
N2 Al S 127.34(9) . . ?
Si2 O1 Si1 134.06(14) . . ?
C30 O2 C31 110.8(2) . . ?
C30 O2 K 121.32(19) . . ?
C31 O2 K 113.60(19) . . ?
C33 O3 C32 112.0(3) . . ?
C33 O3 K 116.79(19) . . ?
C32 O3 K 115.02(19) . . ?
C37 O4 C36 111.2(3) . . ?
C37 O4 K 115.2(2) . . ?
C36 O4 K 118.13(19) . . ?
C39 O5 C38 111.1(3) . . ?
C39 O5 K 117.0(2) . . ?
C38 O5 K 112.7(2) . . ?
C42 O6 C43 110.8(2) . . ?
C42 O6 K 114.60(18) . . ?
C43 O6 K 115.25(18) . . ?
C45 O7 C44 110.8(3) . . ?
C45 O7 K 119.29(19) . . ?
C44 O7 K 112.08(19) . . ?
C1 N1 Si1 117.7(2) . . ?
C1 N1 Al 118.46(19) . . ?
Si1 N1 Al 123.78(14) . . ?
C17 N2 Si2 120.74(19) . . ?
C17 N2 Al 116.66(19) . . ?
Si2 N2 Al 122.58(14) . . ?
C29 N3 C41 110.0(3) . . ?
C29 N3 C35 110.7(3) . . ?
C41 N3 C35 110.1(3) . . ?
C29 N3 K 107.39(19) . . ?
C41 N3 K 109.98(19) . . ?
C35 N3 K 108.58(19) . . ?
C40 N4 C46 111.2(3) . . ?
C40 N4 C34 109.9(3) . . ?
C46 N4 C34 109.1(3) . . ?
C40 N4 K 107.5(2) . . ?
C46 N4 K 108.27(19) . . ?
C34 N4 K 110.8(2) . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 N1 119.4(3) . . ?
C6 C1 N1 120.8(3) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C7 119.9(4) . . ?
C1 C2 C7 121.4(3) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C10 118.6(3) . . ?
C1 C6 C10 122.3(3) . . ?
C9 C7 C2 110.6(3) . . ?
C9 C7 C8 109.4(4) . . ?
C2 C7 C8 113.4(4) . . ?
C9 C7 H7 107.7 . . ?
C2 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 C12 110.7(3) . . ?
C6 C10 C11 111.5(3) . . ?
C12 C10 C11 111.7(3) . . ?
C6 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
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 119.4(3) . . ?
C22 C17 N2 119.7(3) . . ?
C18 C17 N2 120.9(3) . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 C23 119.3(3) . . ?
C17 C18 C23 122.0(3) . . ?
C20 C19 C18 122.0(3) . . ?
C20 C19 H19 119 . . ?
C18 C19 H19 119 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 119.5(3) . . ?
C21 C22 C26 119.7(3) . . ?
C17 C22 C26 120.8(3) . . ?
C18 C23 C25 111.2(3) . . ?
C18 C23 C24 111.3(3) . . ?
C25 C23 C24 110.8(3) . . ?
C18 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 113.5(3) . . ?
C22 C26 C28 110.8(3) . . ?
C27 C26 C28 109.8(3) . . ?
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 . . ?
N3 C29 C30 114.2(3) . . ?
N3 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
N3 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
O2 C30 C29 109.8(3) . . ?
O2 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
O2 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
O2 C31 C32 108.7(3) . . ?
O2 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O2 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O3 C32 C31 109.5(3) . . ?
O3 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
O3 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
O3 C33 C34 108.5(3) . . ?
O3 C33 H33A 110 . . ?
C34 C33 H33A 110 . . ?
O3 C33 H33B 110 . . ?
C34 C33 H33B 110 . . ?
H33A C33 H33B 108.4 . . ?
N4 C34 C33 113.2(3) . . ?
N4 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
N4 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
N3 C35 C36 113.5(3) . . ?
N3 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N3 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
O4 C36 C35 108.8(3) . . ?
O4 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
O4 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O4 C37 C38 109.0(3) . . ?
O4 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
O4 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O5 C38 C37 108.7(3) . . ?
O5 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
O5 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O5 C39 C40 108.9(3) . . ?
O5 C39 H39A 109.9 . . ?
C40 C39 H39A 109.9 . . ?
O5 C39 H39B 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
N4 C40 C39 113.6(3) . . ?
N4 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
N4 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
N3 C41 C42 113.4(3) . . ?
N3 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
N3 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
O6 C42 C41 109.0(3) . . ?
O6 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
O6 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O6 C43 C44 109.5(3) . . ?
O6 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
O6 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
O7 C44 C43 109.0(3) . . ?
O7 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
O7 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
O7 C45 C46 109.7(3) . . ?
O7 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
O7 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
N4 C46 C45 114.4(3) . . ?
N4 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
N4 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C47 O8 C50 105.2(7) . . ?
O8 C47 C48 106.6(8) . . ?
O8 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
O8 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C49 C50 O8 107.6(8) . . ?
C49 C50 H50A 110.2 . . ?
O8 C50 H50A 110.2 . . ?
C49 C50 H50B 110.2 . . ?
O8 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
C50A O8A C47A 91.8(15) . . ?
C48 C47A O8A 84.2(9) . . ?
C48 C47A H47C 114.6 . . ?
O8A C47A H47C 114.6 . . ?
C48 C47A H47D 114.6 . . ?
O8A C47A H47D 114.6 . . ?
H47C C47A H47D 111.7 . . ?
O8A C50A C49 103.8(12) . . ?
O8A C50A H50C 111 . . ?
C49 C50A H50C 111 . . ?
O8A C50A H50D 111 . . ?
C49 C50A H50D 111 . . ?
H50C C50A H50D 109 . . ?
C49 C48 C47 101.6(8) . . ?
C49 C48 C47A 101.6(8) . . ?
C49 C48 H48A 111.4 . . ?
C47 C48 H48A 111.4 . . ?
C49 C48 H48B 111.4 . . ?
C47 C48 H48B 111.4 . . ?
H48A C48 H48B 109.3 . . ?
C48 C49 C50 108.9(9) . . ?
C48 C49 C50A 108.9(9) . . ?
C48 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
C48 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?

####################################################################### 
# 
# 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[3-S]
_database_code_depnum_ccdc_archive 'CCDC 2097188'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;

_audit_creation_date             2021-06-08T13:40:58-00:00
_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         'C41 H56 Al K N2 O2 S Si2, C4 H10 O'
_chemical_formula_sum            'C45 H66 Al K N2 O3 S Si2'
_chemical_formula_weight         837.31

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

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

_cell_length_a                   15.45971(16)
_cell_length_b                   12.38750(13)
_cell_length_c                   24.7548(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.4615(10)
_cell_angle_gamma                90
_cell_volume                     4740.57(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    17303
_cell_measurement_theta_min      4.568
_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          0.18
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 0 -5 0.0649
0 -8 -1 0.0919
-1 1 -16 0.0291
-9 -4 0 0.0908
2 0 16 0.0134
-10 0 0 0.0532
-6 0 13 0.0363
-1 3 15 0.0418
0 4 -14 0.0459
1 -3 -15 0.065
-2 -5 12 0.0645
5 -6 -7 0.1035
0 8 4 0.0782


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

_exptl_absorpt_coefficient_mu    2.351
_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  0.676
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0233181
_diffrn_orient_matrix_ub_12      0.0859817
_diffrn_orient_matrix_ub_13      0.0424462
_diffrn_orient_matrix_ub_21      0.052346
_diffrn_orient_matrix_ub_22      -0.0623758
_diffrn_orient_matrix_ub_23      0.0430428
_diffrn_orient_matrix_ub_31      0.0815026
_diffrn_orient_matrix_ub_32      0.0646363
_diffrn_orient_matrix_ub_33      -0.0148909
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_number            36321
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.568
_diffrn_reflns_theta_max         73.5249
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9812
_diffrn_measured_fraction_theta_max 0.9913
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_number_total             9498
_reflns_number_gt                8559
_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)+(0.0399P)²+1.5394P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9498
_refine_ls_number_parameters     510
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.081
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.343
_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'
S S 0.3331 0.5567 '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 0.13055(2) 0.40930(3) 0.26900(2) 0.03494(8) Uani 1 d . .
S S 0.11217(2) 0.59138(2) 0.18360(2) 0.02027(7) Uani 1 d . .
Si1 Si 0.42738(2) 0.68783(3) 0.20068(2) 0.01782(8) Uani 1 d . .
Si2 Si 0.37832(2) 0.71403(3) 0.08382(2) 0.02161(8) Uani 1 d . .
Al Al 0.23399(2) 0.69446(3) 0.17365(2) 0.01663(8) Uani 1 d . .
O1 O 0.44409(6) 0.69292(8) 0.13525(4) 0.02356(19) Uani 1 d . .
O2 O 0.16143(5) 0.79034(7) 0.20170(4) 0.01958(17) Uani 1 d . .
O3 O 0.30216(7) 0.38468(10) -0.09535(5) 0.0361(2) Uani 1 d . .
N1 N 0.32566(6) 0.63379(8) 0.21092(4) 0.0184(2) Uani 1 d . .
N2 N 0.27814(7) 0.74767(9) 0.10983(4) 0.0193(2) Uani 1 d . .
C1 C 0.31943(7) 0.53741(10) 0.24214(5) 0.0191(2) Uani 1 d . .
C2 C 0.31302(8) 0.54244(11) 0.29915(6) 0.0232(3) Uani 1 d . .
C3 C 0.31414(9) 0.44676(12) 0.32921(6) 0.0283(3) Uani 1 d . .
H3 H 0.3116 0.4507 0.3675 0.034 Uiso 1 calc . .
C4 C 0.31889(9) 0.34644(12) 0.30474(7) 0.0303(3) Uani 1 d . .
H4 H 0.3201 0.2824 0.3258 0.036 Uiso 1 calc . .
C5 C 0.32184(9) 0.34131(11) 0.24884(6) 0.0281(3) Uani 1 d . .
H5 H 0.3237 0.2727 0.2317 0.034 Uiso 1 calc . .
C6 C 0.32219(8) 0.43455(11) 0.21706(6) 0.0226(3) Uani 1 d . .
C7 C 0.30350(10) 0.64957(12) 0.32864(6) 0.0290(3) Uani 1 d . .
H7 H 0.3016 0.7081 0.3008 0.035 Uiso 1 calc . .
C8 C 0.21864(11) 0.65371(14) 0.35993(7) 0.0392(4) Uani 1 d . .
H8A H 0.1703 0.6371 0.3355 0.059 Uiso 1 calc . .
H8B H 0.2108 0.7261 0.3751 0.059 Uiso 1 calc . .
H8C H 0.2204 0.6006 0.3893 0.059 Uiso 1 calc . .
C9 C 0.37937(11) 0.67300(16) 0.36664(8) 0.0449(4) Uani 1 d . .
H9A H 0.3825 0.617 0.3946 0.067 Uiso 1 calc . .
H9B H 0.3711 0.7436 0.3837 0.067 Uiso 1 calc . .
H9C H 0.4333 0.6734 0.3461 0.067 Uiso 1 calc . .
C10 C 0.32723(9) 0.42279(11) 0.15605(6) 0.0265(3) Uani 1 d . .
H10 H 0.3281 0.4971 0.1403 0.032 Uiso 1 calc . .
C11 C 0.24768(10) 0.36450(13) 0.13299(7) 0.0363(3) Uani 1 d . .
H11A H 0.2452 0.291 0.1476 0.055 Uiso 1 calc . .
H11B H 0.2517 0.3614 0.0935 0.055 Uiso 1 calc . .
H11C H 0.1952 0.4038 0.1431 0.055 Uiso 1 calc . .
C12 C 0.41058(10) 0.36575(13) 0.13878(7) 0.0339(3) Uani 1 d . .
H12A H 0.4607 0.4076 0.1512 0.051 Uiso 1 calc . .
H12B H 0.4116 0.3597 0.0993 0.051 Uiso 1 calc . .
H12C H 0.4127 0.2935 0.1548 0.051 Uiso 1 calc . .
C13 C 0.43537(9) 0.82697(11) 0.22868(6) 0.0255(3) Uani 1 d . .
H13A H 0.4865 0.8629 0.214 0.038 Uiso 1 calc . .
H13B H 0.4404 0.8234 0.2681 0.038 Uiso 1 calc . .
H13C H 0.3834 0.8679 0.2187 0.038 Uiso 1 calc . .
C14 C 0.51402(8) 0.60362(11) 0.23169(6) 0.0248(3) Uani 1 d . .
H14A H 0.5103 0.53 0.2174 0.037 Uiso 1 calc . .
H14B H 0.5068 0.6021 0.271 0.037 Uiso 1 calc . .
H14C H 0.5706 0.6344 0.223 0.037 Uiso 1 calc . .
C15 C 0.42469(10) 0.82250(13) 0.04053(7) 0.0353(3) Uani 1 d . .
H15A H 0.4479 0.8802 0.0635 0.053 Uiso 1 calc . .
H15B H 0.3793 0.8518 0.0169 0.053 Uiso 1 calc . .
H15C H 0.4712 0.7924 0.0185 0.053 Uiso 1 calc . .
C16 C 0.38005(10) 0.58886(13) 0.04142(6) 0.0336(3) Uani 1 d . .
H16A H 0.4369 0.5544 0.0446 0.05 Uiso 1 calc . .
H16B H 0.3687 0.6079 0.0036 0.05 Uiso 1 calc . .
H16C H 0.3354 0.5388 0.0539 0.05 Uiso 1 calc . .
C17 C 0.22550(8) 0.82269(11) 0.07940(5) 0.0209(2) Uani 1 d . .
C18 C 0.23650(8) 0.93542(11) 0.08694(5) 0.0233(3) Uani 1 d . .
C19 C 0.18376(9) 1.00687(12) 0.05801(6) 0.0285(3) Uani 1 d . .
H19 H 0.1904 1.0824 0.0634 0.034 Uiso 1 calc . .
C20 C 0.12200(10) 0.96976(14) 0.02171(6) 0.0332(3) Uani 1 d . .
H20 H 0.0864 1.0194 0.0025 0.04 Uiso 1 calc . .
C21 C 0.11252(9) 0.86013(14) 0.01358(6) 0.0318(3) Uani 1 d . .
H21 H 0.0706 0.8351 -0.0118 0.038 Uiso 1 calc . .
C22 C 0.16310(9) 0.78501(12) 0.04172(5) 0.0256(3) Uani 1 d . .
C23 C 0.30393(9) 0.98123(11) 0.12571(6) 0.0254(3) Uani 1 d . .
H23 H 0.3444 0.9213 0.1356 0.031 Uiso 1 calc . .
C24 C 0.26277(9) 1.02216(12) 0.17800(6) 0.0292(3) Uani 1 d . .
H24A H 0.2238 1.0824 0.1697 0.044 Uiso 1 calc . .
H24B H 0.3083 1.0467 0.2029 0.044 Uiso 1 calc . .
H24C H 0.23 0.9636 0.1948 0.044 Uiso 1 calc . .
C25 C 0.35773(10) 1.07168(12) 0.10021(7) 0.0355(3) Uani 1 d . .
H25A H 0.3796 1.0476 0.0652 0.053 Uiso 1 calc . .
H25B H 0.4065 1.0895 0.1241 0.053 Uiso 1 calc . .
H25C H 0.3214 1.1358 0.0951 0.053 Uiso 1 calc . .
C26 C 0.15045(10) 0.66545(13) 0.02963(6) 0.0291(3) Uani 1 d . .
H26 H 0.187 0.6235 0.0557 0.035 Uiso 1 calc . .
C27 C 0.05664(11) 0.62882(16) 0.03633(7) 0.0406(4) Uani 1 d . .
H27A H 0.0375 0.645 0.0731 0.061 Uiso 1 calc . .
H27B H 0.0526 0.5509 0.0299 0.061 Uiso 1 calc . .
H27C H 0.0197 0.6671 0.0103 0.061 Uiso 1 calc . .
C28 C 0.18073(12) 0.63836(15) -0.02774(6) 0.0399(4) Uani 1 d . .
H28A H 0.1414 0.6716 -0.0542 0.06 Uiso 1 calc . .
H28B H 0.1807 0.5599 -0.0327 0.06 Uiso 1 calc . .
H28C H 0.2394 0.6663 -0.0329 0.06 Uiso 1 calc . .
C29 C 0.08397(8) 0.73202(10) 0.20571(5) 0.0197(2) Uani 1 d . .
C30 C 0.01390(8) 0.77690(10) 0.16776(5) 0.0204(2) Uani 1 d . .
C31 C -0.06164(8) 0.71802(11) 0.15681(6) 0.0244(3) Uani 1 d . .
H31 H -0.0687 0.6483 0.1721 0.029 Uiso 1 calc . .
C32 C -0.12634(9) 0.76055(12) 0.12374(6) 0.0276(3) Uani 1 d . .
H32 H -0.177 0.7196 0.1162 0.033 Uiso 1 calc . .
C33 C -0.11670(9) 0.86323(13) 0.10181(6) 0.0288(3) Uani 1 d . .
H33 H -0.1609 0.8928 0.0794 0.035 Uiso 1 calc . .
C34 C -0.04223(9) 0.92233(12) 0.11280(6) 0.0278(3) Uani 1 d . .
H34 H -0.0356 0.9924 0.0978 0.033 Uiso 1 calc . .
C35 C 0.02299(8) 0.87934(11) 0.14571(5) 0.0233(3) Uani 1 d . .
H35 H 0.0737 0.9203 0.153 0.028 Uiso 1 calc . .
C36 C 0.04820(8) 0.73952(11) 0.26300(5) 0.0214(2) Uani 1 d . .
C37 C 0.06419(9) 0.83426(11) 0.29199(6) 0.0256(3) Uani 1 d . .
H37 H 0.0999 0.8886 0.2769 0.031 Uiso 1 calc . .
C38 C 0.02834(10) 0.84987(13) 0.34283(6) 0.0309(3) Uani 1 d . .
H38 H 0.0394 0.9149 0.3621 0.037 Uiso 1 calc . .
C39 C -0.02353(10) 0.77051(14) 0.36545(6) 0.0331(3) Uani 1 d . .
H39 H -0.0477 0.7809 0.4002 0.04 Uiso 1 calc . .
C40 C -0.03981(9) 0.67612(14) 0.33705(6) 0.0322(3) Uani 1 d . .
H40 H -0.075 0.6216 0.3525 0.039 Uiso 1 calc . .
C41 C -0.00474(8) 0.66090(12) 0.28584(6) 0.0260(3) Uani 1 d . .
H41 H -0.017 0.5965 0.2664 0.031 Uiso 1 calc . .
C42 C 0.36089(11) 0.34535(15) -0.05566(7) 0.0389(4) Uani 1 d . .
H42A H 0.3727 0.4022 -0.0285 0.047 Uiso 1 calc . .
H42B H 0.4163 0.3255 -0.0728 0.047 Uiso 1 calc . .
C43 C 0.32252(14) 0.24879(19) -0.02885(9) 0.0555(5) Uani 1 d . .
H43A H 0.2668 0.2684 -0.013 0.083 Uiso 1 calc . .
H43B H 0.3618 0.2232 -0.0003 0.083 Uiso 1 calc . .
H43C H 0.3138 0.1914 -0.0556 0.083 Uiso 1 calc . .
C44 C 0.33161(11) 0.47943(14) -0.12083(7) 0.0393(4) Uani 1 d . .
H44A H 0.3886 0.4662 -0.1375 0.047 Uiso 1 calc . .
H44B H 0.3382 0.538 -0.0939 0.047 Uiso 1 calc . .
C45 C 0.26706(15) 0.51176(17) -0.16337(8) 0.0525(5) Uani 1 d . .
H45A H 0.2626 0.4546 -0.1906 0.079 Uiso 1 calc . .
H45B H 0.2859 0.5789 -0.1806 0.079 Uiso 1 calc . .
H45C H 0.2105 0.5229 -0.1467 0.079 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 S 3.1027(4) . ?
K C5 3.1189(14) . ?
K C4 3.1346(14) . ?
K C31 3.1866(14) 2_545 ?
K C30 3.1913(12) 2_545 ?
K C35 3.2111(13) 2_545 ?
K C3 3.2286(14) . ?
K C32 3.2330(14) 2_545 ?
K C34 3.2429(15) 2_545 ?
K C6 3.2542(13) . ?
K C33 3.2574(15) 2_545 ?
K C2 3.3467(13) . ?
S C29 1.8785(13) . ?
S Al 2.2904(4) . ?
Si1 O1 1.6434(10) . ?
Si1 N1 1.7297(11) . ?
Si1 C14 1.8587(13) . ?
Si1 C13 1.8615(13) . ?
Si2 O1 1.6440(10) . ?
Si2 N2 1.7328(11) . ?
Si2 C15 1.8655(15) . ?
Si2 C16 1.8728(15) . ?
Al O2 1.7788(9) . ?
Al N1 1.8448(11) . ?
Al N2 1.8476(11) . ?
Al C29 2.5010(13) . ?
O2 C29 1.4027(15) . ?
O3 C44 1.410(2) . ?
O3 C42 1.419(2) . ?
N1 C1 1.4259(16) . ?
N2 C17 1.4434(16) . ?
C1 C2 1.4169(19) . ?
C1 C6 1.4183(18) . ?
C2 C3 1.3995(19) . ?
C2 C7 1.5224(19) . ?
C3 C4 1.385(2) . ?
C3 H3 0.95 . ?
C4 C5 1.386(2) . ?
C4 H4 0.95 . ?
C5 C6 1.3976(19) . ?
C5 H5 0.95 . ?
C6 C10 1.5198(19) . ?
C7 C9 1.526(2) . ?
C7 C8 1.530(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 1.5334(19) . ?
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 1.4155(18) . ?
C17 C18 1.4189(19) . ?
C18 C19 1.3970(19) . ?
C18 C23 1.5211(18) . ?
C19 C20 1.384(2) . ?
C19 H19 0.95 . ?
C20 C21 1.380(2) . ?
C20 H20 0.95 . ?
C21 C22 1.398(2) . ?
C21 H21 0.95 . ?
C22 C26 1.523(2) . ?
C23 C24 1.533(2) . ?
C23 C25 1.5344(19) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.530(2) . ?
C26 C28 1.536(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 C36 1.5291(18) . ?
C29 C30 1.5326(17) . ?
C30 C35 1.3890(19) . ?
C30 C31 1.4015(18) . ?
C30 K 3.1914(12) 2 ?
C31 C32 1.3910(19) . ?
C31 K 3.1866(14) 2 ?
C31 H31 0.95 . ?
C32 C33 1.391(2) . ?
C32 K 3.2330(14) 2 ?
C32 H32 0.95 . ?
C33 C34 1.389(2) . ?
C33 K 3.2575(15) 2 ?
C33 H33 0.95 . ?
C34 C35 1.3965(19) . ?
C34 K 3.2430(15) 2 ?
C34 H34 0.95 . ?
C35 K 3.2111(13) 2 ?
C35 H35 0.95 . ?
C36 C41 1.3949(19) . ?
C36 C37 1.3966(19) . ?
C37 C38 1.393(2) . ?
C37 K 3.4835(14) 2 ?
C37 H37 0.95 . ?
C38 C39 1.389(2) . ?
C38 H38 0.95 . ?
C39 C40 1.386(2) . ?
C39 H39 0.95 . ?
C40 C41 1.396(2) . ?
C40 H40 0.95 . ?
C41 H41 0.95 . ?
C42 C43 1.493(3) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 C45 1.499(3) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 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
S K C5 99.73(3) . . ?
S K C4 116.92(3) . . ?
C5 K C4 25.61(4) . . ?
S K C31 154.69(3) . 2_545 ?
C5 K C31 102.31(4) . 2_545 ?
C4 K C31 88.09(4) . 2_545 ?
S K C30 130.33(3) . 2_545 ?
C5 K C30 127.43(4) . 2_545 ?
C4 K C30 112.70(4) . 2_545 ?
C31 K C30 25.39(3) 2_545 2_545 ?
S K C35 117.90(3) . 2_545 ?
C5 K C35 141.34(4) . 2_545 ?
C4 K C35 118.40(4) . 2_545 ?
C31 K C35 44.17(3) 2_545 2_545 ?
C30 K C35 25.06(3) 2_545 2_545 ?
S K C3 106.58(3) . . ?
C5 K C3 44.07(4) . . ?
C4 K C3 25.08(4) . . ?
C31 K C3 97.90(4) 2_545 . ?
C30 K C3 117.61(3) 2_545 . ?
C35 K C3 111.39(4) 2_545 . ?
S K C32 166.29(3) . 2_545 ?
C5 K C32 90.16(4) . 2_545 ?
C4 K C32 69.60(4) . 2_545 ?
C31 K C32 25.02(3) 2_545 2_545 ?
C30 K C32 44.39(3) 2_545 2_545 ?
C35 K C32 51.26(4) 2_545 2_545 ?
C3 K C32 74.11(4) . 2_545 ?
S K C34 122.80(3) . 2_545 ?
C5 K C34 124.36(4) . 2_545 ?
C4 K C34 98.89(4) . 2_545 ?
C31 K C34 51.08(4) 2_545 2_545 ?
C30 K C34 44.07(3) 2_545 2_545 ?
C35 K C34 24.99(3) 2_545 2_545 ?
C3 K C34 87.21(4) . 2_545 ?
C32 K C34 43.61(4) 2_545 2_545 ?
S K C6 74.91(2) . . ?
C5 K C6 25.22(3) . . ?
C4 K C6 44.67(4) . . ?
C31 K C6 127.51(3) 2_545 . ?
C30 K C6 152.39(3) 2_545 . ?
C35 K C6 162.01(4) 2_545 . ?
C3 K C6 50.87(4) . . ?
C32 K C6 113.81(3) 2_545 . ?
C34 K C6 137.99(4) 2_545 . ?
S K C33 142.18(3) . 2_545 ?
C5 K C33 100.35(4) . 2_545 ?
C4 K C33 75.38(4) . 2_545 ?
C31 K C33 43.85(4) 2_545 2_545 ?
C30 K C33 51.43(3) 2_545 2_545 ?
C35 K C33 43.89(3) 2_545 2_545 ?
C3 K C33 68.68(4) . 2_545 ?
C32 K C33 24.75(4) 2_545 2_545 ?
C34 K C33 24.68(4) 2_545 2_545 ?
C6 K C33 118.17(4) . 2_545 ?
S K C2 82.31(3) . . ?
C5 K C2 50.96(4) . . ?
C4 K C2 43.96(4) . . ?
C31 K C2 121.53(3) 2_545 . ?
C30 K C2 137.37(3) 2_545 . ?
C35 K C2 122.45(4) 2_545 . ?
C3 K C2 24.49(3) . . ?
C32 K C2 96.90(4) 2_545 . ?
C34 K C2 97.73(4) 2_545 . ?
C6 K C2 43.31(3) . . ?
C33 K C2 85.95(3) 2_545 . ?
C29 S Al 72.97(4) . . ?
C29 S K 119.73(4) . . ?
Al S K 114.060(15) . . ?
O1 Si1 N1 108.03(5) . . ?
O1 Si1 C14 108.06(6) . . ?
N1 Si1 C14 112.04(6) . . ?
O1 Si1 C13 108.72(6) . . ?
N1 Si1 C13 111.19(6) . . ?
C14 Si1 C13 108.69(6) . . ?
O1 Si2 N2 107.43(5) . . ?
O1 Si2 C15 108.74(7) . . ?
N2 Si2 C15 112.89(6) . . ?
O1 Si2 C16 106.91(6) . . ?
N2 Si2 C16 115.10(6) . . ?
C15 Si2 C16 105.49(8) . . ?
O2 Al N1 124.14(5) . . ?
O2 Al N2 109.51(5) . . ?
N1 Al N2 106.59(5) . . ?
O2 Al S 78.96(3) . . ?
N1 Al S 110.37(4) . . ?
N2 Al S 126.92(4) . . ?
O2 Al C29 33.12(4) . . ?
N1 Al C29 128.88(5) . . ?
N2 Al C29 123.70(5) . . ?
S Al C29 45.90(3) . . ?
Si1 O1 Si2 131.93(6) . . ?
C29 O2 Al 103.01(7) . . ?
C44 O3 C42 112.87(13) . . ?
C1 N1 Si1 117.96(8) . . ?
C1 N1 Al 123.87(8) . . ?
Si1 N1 Al 117.69(6) . . ?
C17 N2 Si2 117.57(8) . . ?
C17 N2 Al 117.73(8) . . ?
Si2 N2 Al 124.70(6) . . ?
C2 C1 C6 118.57(12) . . ?
C2 C1 N1 120.58(11) . . ?
C6 C1 N1 120.83(11) . . ?
C2 C1 K 76.01(7) . . ?
C6 C1 K 72.22(7) . . ?
N1 C1 K 124.03(7) . . ?
C3 C2 C1 119.45(13) . . ?
C3 C2 C7 118.96(13) . . ?
C1 C2 C7 121.59(12) . . ?
C3 C2 K 73.02(8) . . ?
C1 C2 K 79.73(7) . . ?
C7 C2 K 116.87(8) . . ?
C4 C3 C2 121.87(13) . . ?
C4 C3 K 73.66(8) . . ?
C2 C3 K 82.48(8) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
K C3 H3 115.1 . . ?
C3 C4 C5 118.69(13) . . ?
C3 C4 K 81.26(8) . . ?
C5 C4 K 76.56(8) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
K C4 H4 112.1 . . ?
C4 C5 C6 121.63(13) . . ?
C4 C5 K 77.83(8) . . ?
C6 C5 K 82.81(8) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
K C5 H5 110.2 . . ?
C5 C6 C1 119.71(13) . . ?
C5 C6 C10 118.73(12) . . ?
C1 C6 C10 121.55(12) . . ?
C5 C6 K 71.97(8) . . ?
C1 C6 K 83.26(7) . . ?
C10 C6 K 115.95(8) . . ?
C2 C7 C9 112.63(13) . . ?
C2 C7 C8 111.01(12) . . ?
C9 C7 C8 109.86(13) . . ?
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 111.59(12) . . ?
C6 C10 C12 111.79(12) . . ?
C11 C10 C12 110.65(12) . . ?
C6 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
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 119.44(12) . . ?
C22 C17 N2 120.66(12) . . ?
C18 C17 N2 119.90(11) . . ?
C19 C18 C17 119.16(13) . . ?
C19 C18 C23 118.77(13) . . ?
C17 C18 C23 122.07(12) . . ?
C20 C19 C18 121.26(14) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 119.55(13) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.59(14) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 118.98(13) . . ?
C21 C22 C26 118.61(13) . . ?
C17 C22 C26 122.40(13) . . ?
C18 C23 C24 111.66(11) . . ?
C18 C23 C25 112.57(12) . . ?
C24 C23 C25 109.62(12) . . ?
C18 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
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 112.79(13) . . ?
C22 C26 C28 110.76(13) . . ?
C27 C26 C28 109.37(12) . . ?
C22 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C36 110.47(10) . . ?
O2 C29 C30 111.67(10) . . ?
C36 C29 C30 106.70(10) . . ?
O2 C29 S 104.88(8) . . ?
C36 C29 S 114.40(9) . . ?
C30 C29 S 108.81(8) . . ?
O2 C29 Al 43.86(5) . . ?
C36 C29 Al 130.46(8) . . ?
C30 C29 Al 121.71(8) . . ?
S C29 Al 61.12(4) . . ?
C35 C30 C31 119.09(12) . . ?
C35 C30 C29 119.94(11) . . ?
C31 C30 C29 120.90(12) . . ?
C35 C30 K 78.27(8) . 2 ?
C31 C30 K 77.11(7) . 2 ?
C29 C30 K 112.31(8) . 2 ?
C32 C31 C30 120.72(13) . . ?
C32 C31 K 79.36(8) . 2 ?
C30 C31 K 77.50(8) . 2 ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
K C31 H31 113.9 2 . ?
C31 C32 C33 119.80(13) . . ?
C31 C32 K 75.62(8) . 2 ?
C33 C32 K 78.61(8) . 2 ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
K C32 H32 116.4 2 . ?
C34 C33 C32 119.77(13) . . ?
C34 C33 K 77.08(8) . 2 ?
C32 C33 K 76.64(8) . 2 ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
K C33 H33 116.9 2 . ?
C33 C34 C35 120.43(13) . . ?
C33 C34 K 78.24(8) . 2 ?
C35 C34 K 76.23(8) . 2 ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
K C34 H34 116.4 2 . ?
C30 C35 C34 120.18(13) . . ?
C30 C35 K 76.68(7) . 2 ?
C34 C35 K 78.78(8) . 2 ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
K C35 H35 115.2 2 . ?
C41 C36 C37 118.71(13) . . ?
C41 C36 C29 123.46(12) . . ?
C37 C36 C29 117.64(12) . . ?
C38 C37 C36 120.73(14) . . ?
C38 C37 K 90.33(8) . 2 ?
C36 C37 K 81.53(7) . 2 ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
K C37 H37 98.2 2 . ?
C39 C38 C37 120.07(14) . . ?
C39 C38 H38 120 . . ?
C37 C38 H38 120 . . ?
C40 C39 C38 119.71(14) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.28(14) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 120.49(14) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
O3 C42 C43 109.19(14) . . ?
O3 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
O3 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
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 . . ?
O3 C44 C45 108.73(15) . . ?
O3 C44 H44A 109.9 . . ?
C45 C44 H44A 109.9 . . ?
O3 C44 H44B 109.9 . . ?
C45 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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_[(K(Et2O))(2-S)]2
_database_code_depnum_ccdc_archive 'CCDC 2038729'
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.	2022-03-31 downloaded from the CCDC.
;

_audit_creation_date             2020-07-04T15:45:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C74 H132 Al2 K2 N4 O10 S2 Si4'
_chemical_formula_sum            'C74 H132 Al2 K2 N4 O10 S2 Si4'
_chemical_formula_weight         1546.48
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.27766(9)
_cell_length_b                   24.87997(17)
_cell_length_c                   14.90060(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.3187(6)
_cell_angle_gamma                90
_cell_volume                     4538.73(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    41269
_cell_measurement_theta_min      4.502
_cell_measurement_theta_max      73.426
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.172
_exptl_crystal_density_diffrn    1.132
_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
0 -8 8 0.09
-7 5 -1 0.0842
3 7 -8 0.137
8 -4 1 0.0929
-5 -1 8 0.1253
-6 -9 5 0.1253
-5 -13 1 0.1336
2 -10 -8 0.1838
6 6 -6 0.1193
5 11 -3 0.1255
-1 11 7 0.1326
-2 -14 -3 0.1647
6 0 -7 0.1253
2 11 -7 0.1266
-4 12 -3 0.0988
-6 10 0 0.0861
1 -13 6 0.0822
4 -12 3 0.0894
-7 -2 -4 0.0999
2 3 -9 0.1489
6 4 -6 0.1122
8 3 -1 0.1062
4 -1 8 0.1078
0 -2 9 0.1049
-4 -10 -5 0.1559
-1 -7 -8 0.1764
7 9 -2 0.116
-4 14 1 0.1103
0 15 -3 0.1258
2 -16 1 0.1225
0 -15 3 0.1105
5 -12 -3 0.1472
6 -9 2 0.089
-7 8 -1 0.0741
-4 11 -5 0.1159


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

_exptl_absorpt_coefficient_mu    2.447
_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  0.475
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      150.01(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      0.0453437
_diffrn_orient_matrix_ub_12      -0.0577674
_diffrn_orient_matrix_ub_13      0.0023362
_diffrn_orient_matrix_ub_21      0.0840842
_diffrn_orient_matrix_ub_22      0.0156557
_diffrn_orient_matrix_ub_23      0.0775505
_diffrn_orient_matrix_ub_31      -0.0818995
_diffrn_orient_matrix_ub_32      -0.0159076
_diffrn_orient_matrix_ub_33      0.0687702
_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  0.049
_diffrn_reflns_av_unetI/netI     0.043
_diffrn_reflns_number            63075
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.553
_diffrn_reflns_theta_max         73.5958
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9861
_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.965
_reflns_number_total             17697
_reflns_number_gt                17308
_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)+(0.0568P)²+1.1872P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17697
_refine_ls_number_parameters     944
_refine_ls_number_restraints     19
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 7937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(6)
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.039

#----------------------------------------------------------------------------#
#                   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'
S S 0.3331 0.5567 '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
K1 K 0.74533(6) 0.71351(3) 0.19646(4) 0.03802(14) Uani 1 d . .
K2 K 0.82922(6) 0.55579(3) 0.29626(5) 0.04080(15) Uani 1 d . .
S1 S 0.73938(6) 0.65547(3) 0.51602(5) 0.03531(15) Uani 1 d . .
S2 S 0.76446(6) 0.58944(3) -0.03082(5) 0.03716(16) Uani 1 d . .
Si1 Si 0.42099(6) 0.78567(4) 0.52850(6) 0.03969(19) Uani 1 d . .
Si2 Si 0.62229(6) 0.82490(4) 0.63701(5) 0.03440(17) Uani 1 d . .
Si3 Si 0.78452(8) 0.40062(4) -0.10978(7) 0.0487(2) Uani 1 d . .
Si4 Si 1.01815(8) 0.43061(4) -0.05128(7) 0.0445(2) Uani 1 d . .
Al1 Al 0.64527(6) 0.73453(3) 0.50059(5) 0.02439(15) Uani 1 d . .
Al2 Al 0.82957(7) 0.50460(3) -0.00426(6) 0.02889(17) Uani 1 d . .
O1 O 0.49255(17) 0.82385(10) 0.60053(16) 0.0423(5) Uani 1 d . .
O2 O 0.9376(3) 0.74887(14) 0.1389(3) 0.0777(10) Uani 1 d . .
O3 O 0.5952(2) 0.73302(10) 0.05807(16) 0.0466(5) Uani 1 d . .
O4 O 0.9172(2) 0.39291(11) -0.0946(2) 0.0542(7) Uani 1 d . .
O5 O 1.0152(3) 0.55036(13) 0.40383(19) 0.0628(7) Uani 1 d . .
O6 O 0.6707(4) 0.50045(15) 0.3699(2) 0.0769(10) Uani 1 d . .
N1 N 0.49806(18) 0.72935(10) 0.50986(16) 0.0302(5) Uani 1 d . .
N2 N 0.69491(18) 0.79634(10) 0.55447(15) 0.0269(4) Uani 1 d . .
N3 N 0.7468(2) 0.44477(10) -0.02800(17) 0.0326(5) Uani 1 d . .
N4 N 0.9670(2) 0.49448(11) -0.04010(17) 0.0334(5) Uani 1 d . .
C1 C 0.4493(2) 0.67697(13) 0.4943(2) 0.0348(6) Uani 1 d . .
C2 C 0.4361(3) 0.64200(16) 0.5681(3) 0.0467(8) Uani 1 d . .
C3 C 0.3981(4) 0.59012(19) 0.5506(3) 0.0631(11) Uani 1 d . .
H3 H 0.3894 0.5665 0.5996 0.076 Uiso 1 calc . .
C4 C 0.3727(4) 0.57204(19) 0.4646(4) 0.0694(13) Uani 1 d . .
H4 H 0.3492 0.5361 0.4543 0.083 Uiso 1 calc . .
C5 C 0.3819(4) 0.60663(17) 0.3931(3) 0.0562(10) Uani 1 d . .
H5 H 0.3624 0.5944 0.3337 0.067 Uiso 1 calc . .
C6 C 0.4192(3) 0.65920(14) 0.4066(2) 0.0395(7) Uani 1 d . .
C7 C 0.4626(3) 0.6593(2) 0.6649(3) 0.0567(10) Uani 1 d . .
H7 H 0.476 0.699 0.6655 0.068 Uiso 1 calc . .
C8 C 0.5656(4) 0.6315(3) 0.7066(3) 0.0694(14) Uani 1 d . .
H8A H 0.5555 0.5925 0.704 0.104 Uiso 1 calc . .
H8B H 0.5791 0.6428 0.7694 0.104 Uiso 1 calc . .
H8C H 0.6282 0.6415 0.673 0.104 Uiso 1 calc . .
C9 C 0.3665(4) 0.6477(3) 0.7229(3) 0.0830(17) Uani 1 d . .
H9A H 0.2988 0.6617 0.6926 0.125 Uiso 1 calc . .
H9B H 0.38 0.6652 0.7816 0.125 Uiso 1 calc . .
H9C H 0.3598 0.6088 0.7313 0.125 Uiso 1 calc . .
C10 C 0.4242(3) 0.69504(14) 0.3251(2) 0.0397(7) Uani 1 d . .
H10 H 0.4607 0.7294 0.3452 0.048 Uiso 1 calc . .
C11 C 0.3093(3) 0.70869(19) 0.2850(3) 0.0594(10) Uani 1 d . .
H11A H 0.2715 0.6756 0.2652 0.089 Uiso 1 calc . .
H11B H 0.3142 0.7328 0.2334 0.089 Uiso 1 calc . .
H11C H 0.2686 0.7265 0.3307 0.089 Uiso 1 calc . .
C12 C 0.4907(3) 0.67000(17) 0.2529(2) 0.0510(9) Uani 1 d . .
H12A H 0.5615 0.6579 0.2805 0.077 Uiso 1 calc . .
H12B H 0.5023 0.6968 0.2064 0.077 Uiso 1 calc . .
H12C H 0.4508 0.6392 0.2257 0.077 Uiso 1 calc . .
C13 C 0.2896(3) 0.7686(2) 0.5758(4) 0.0695(13) Uani 1 d . .
H13A H 0.3042 0.75 0.6334 0.104 Uiso 1 calc . .
H13B H 0.2467 0.7452 0.5337 0.104 Uiso 1 calc . .
H13C H 0.2485 0.8017 0.5852 0.104 Uiso 1 calc . .
C14 C 0.3894(4) 0.82786(17) 0.4256(3) 0.0598(11) Uani 1 d . .
H14A H 0.363 0.8632 0.4434 0.09 Uiso 1 calc . .
H14B H 0.333 0.8101 0.386 0.09 Uiso 1 calc . .
H14C H 0.4557 0.8323 0.3936 0.09 Uiso 1 calc . .
C15 C 0.6344(3) 0.7866(2) 0.7453(2) 0.0532(9) Uani 1 d . .
H15A H 0.576 0.7976 0.7827 0.08 Uiso 1 calc . .
H15B H 0.7055 0.794 0.7773 0.08 Uiso 1 calc . .
H15C H 0.6281 0.748 0.7327 0.08 Uiso 1 calc . .
C16 C 0.6643(3) 0.89573(16) 0.6588(3) 0.0504(9) Uani 1 d . .
H16A H 0.6578 0.916 0.6022 0.076 Uiso 1 calc . .
H16B H 0.7403 0.8966 0.6841 0.076 Uiso 1 calc . .
H16C H 0.6171 0.9119 0.7016 0.076 Uiso 1 calc . .
C17 C 0.7955(2) 0.82009(12) 0.52991(18) 0.0294(5) Uani 1 d . .
C18 C 0.8965(2) 0.80434(13) 0.5736(2) 0.0350(6) Uani 1 d . .
C19 C 0.9925(3) 0.82697(17) 0.5454(3) 0.0519(9) Uani 1 d . .
H19 H 1.0608 0.8162 0.574 0.062 Uiso 1 calc . .
C20 C 0.9906(3) 0.8643(2) 0.4773(3) 0.0618(11) Uani 1 d . .
H20 H 1.0568 0.8789 0.4589 0.074 Uiso 1 calc . .
C21 C 0.8921(4) 0.88027(17) 0.4364(3) 0.0539(9) Uani 1 d . .
H21 H 0.8911 0.9064 0.3898 0.065 Uiso 1 calc . .
C22 C 0.7936(3) 0.85922(13) 0.4612(2) 0.0365(6) Uani 1 d . .
C23 C 0.9048(3) 0.76599(15) 0.6520(3) 0.0438(7) Uani 1 d . .
H23 H 0.8311 0.7495 0.6567 0.053 Uiso 1 calc . .
C24 C 0.9347(4) 0.7973(2) 0.7397(3) 0.0694(13) Uani 1 d . .
H24A H 1.0085 0.8121 0.7383 0.104 Uiso 1 calc . .
H24B H 0.9323 0.7729 0.7912 0.104 Uiso 1 calc . .
H24C H 0.8824 0.8266 0.7454 0.104 Uiso 1 calc . .
C25 C 0.9857(3) 0.7207(2) 0.6409(5) 0.0778(16) Uani 1 d . .
H25A H 0.9693 0.7032 0.5826 0.117 Uiso 1 calc . .
H25B H 0.98 0.6944 0.6893 0.117 Uiso 1 calc . .
H25C H 1.06 0.7354 0.6439 0.117 Uiso 1 calc . .
C26 C 0.6872(3) 0.87851(14) 0.4135(2) 0.0429(7) Uani 1 d . .
H26 H 0.6259 0.8661 0.4489 0.051 Uiso 1 calc . .
C27 C 0.6816(5) 0.94005(17) 0.4065(3) 0.0665(12) Uani 1 d . .
H27A H 0.7073 0.956 0.4644 0.1 Uiso 1 calc . .
H27B H 0.606 0.9511 0.3908 0.1 Uiso 1 calc . .
H27C H 0.728 0.9523 0.3598 0.1 Uiso 1 calc . .
C28 C 0.6706(4) 0.85442(15) 0.3192(2) 0.0510(9) Uani 1 d . .
H28A H 0.7285 0.8672 0.2826 0.076 Uiso 1 calc . .
H28B H 0.5994 0.8655 0.2912 0.076 Uiso 1 calc . .
H28C H 0.6734 0.8151 0.3232 0.076 Uiso 1 calc . .
C33 C 0.5478(3) 0.69040(17) 0.0050(3) 0.0582(10) Uani 1 d . .
H33A H 0.5721 0.6558 0.0326 0.07 Uiso 1 calc . .
H33B H 0.5759 0.6921 -0.0555 0.07 Uiso 1 calc . .
C34 C 0.4262(4) 0.6908(2) -0.0058(4) 0.0720(13) Uani 1 d . .
H34A H 0.4004 0.6602 -0.0431 0.108 Uiso 1 calc . .
H34B H 0.3971 0.688 0.0535 0.108 Uiso 1 calc . .
H34C H 0.4009 0.7244 -0.0348 0.108 Uiso 1 calc . .
C37 C 0.6485(2) 0.43404(11) 0.01647(19) 0.0304(5) Uani 1 d . .
C38 C 0.6518(3) 0.39926(13) 0.0916(2) 0.0379(6) Uani 1 d . .
C39 C 0.5555(3) 0.38922(15) 0.1334(2) 0.0457(8) Uani 1 d . .
H39 H 0.5578 0.3661 0.1843 0.055 Uiso 1 calc . .
C40 C 0.4581(3) 0.41195(16) 0.1027(2) 0.0465(8) Uani 1 d . .
H40 H 0.3934 0.4045 0.1316 0.056 Uiso 1 calc . .
C41 C 0.4550(3) 0.44579(14) 0.0294(2) 0.0395(7) Uani 1 d . .
H41 H 0.3874 0.4616 0.0084 0.047 Uiso 1 calc . .
C42 C 0.5483(2) 0.45750(12) -0.01497(19) 0.0314(6) Uani 1 d . .
C43 C 0.7572(3) 0.37364(14) 0.1306(3) 0.0473(8) Uani 1 d . .
H43 H 0.8112 0.3756 0.0837 0.057 Uiso 1 calc . .
C44 C 0.8041(4) 0.40531(17) 0.2125(3) 0.0585(10) Uani 1 d . .
H44A H 0.8138 0.443 0.1956 0.088 Uiso 1 calc . .
H44B H 0.8748 0.39 0.2341 0.088 Uiso 1 calc . .
H44C H 0.7537 0.4033 0.2603 0.088 Uiso 1 calc . .
C45 C 0.7438(4) 0.31459(17) 0.1550(4) 0.0764(15) Uani 1 d . .
H45A H 0.6974 0.3117 0.2054 0.115 Uiso 1 calc . .
H45B H 0.8157 0.299 0.1722 0.115 Uiso 1 calc . .
H45C H 0.7099 0.2952 0.1029 0.115 Uiso 1 calc . .
C46 C 0.5362(3) 0.49508(14) -0.0953(2) 0.0383(7) Uani 1 d . .
H46 H 0.6108 0.5036 -0.1139 0.046 Uiso 1 calc . .
C47 C 0.4811(3) 0.54799(17) -0.0719(3) 0.0542(9) Uani 1 d . .
H47A H 0.4041 0.5413 -0.0627 0.081 Uiso 1 calc . .
H47B H 0.4863 0.5736 -0.1213 0.081 Uiso 1 calc . .
H47C H 0.5178 0.5629 -0.0167 0.081 Uiso 1 calc . .
C48 C 0.4715(4) 0.4678(2) -0.1746(2) 0.0593(11) Uani 1 d . .
H48A H 0.5081 0.4344 -0.1897 0.089 Uiso 1 calc . .
H48B H 0.4676 0.4919 -0.2268 0.089 Uiso 1 calc . .
H48C H 0.3975 0.4598 -0.1581 0.089 Uiso 1 calc . .
C49 C 0.7181(4) 0.3340(2) -0.1013(4) 0.0781(17) Uani 1 d . .
H49A H 0.7336 0.312 -0.1533 0.117 Uiso 1 calc . .
H49B H 0.639 0.3389 -0.1002 0.117 Uiso 1 calc . .
H49C H 0.7465 0.3161 -0.0458 0.117 Uiso 1 calc . .
C50 C 0.7533(4) 0.4261(2) -0.2276(3) 0.0718(14) Uani 1 d . .
H50A H 0.7713 0.4644 -0.2301 0.108 Uiso 1 calc . .
H50B H 0.6755 0.421 -0.2452 0.108 Uiso 1 calc . .
H50C H 0.7969 0.4062 -0.2689 0.108 Uiso 1 calc . .
C51 C 1.0652(4) 0.39953(19) 0.0579(4) 0.0676(12) Uani 1 d . .
H51A H 1.0085 0.4035 0.1003 0.101 Uiso 1 calc . .
H51B H 1.1322 0.4174 0.0822 0.101 Uiso 1 calc . .
H51C H 1.0798 0.3613 0.0489 0.101 Uiso 1 calc . .
C52 C 1.1313(4) 0.4290(2) -0.1285(4) 0.0731(14) Uani 1 d . .
H52A H 1.1571 0.3919 -0.1341 0.11 Uiso 1 calc . .
H52B H 1.1916 0.4517 -0.104 0.11 Uiso 1 calc . .
H52C H 1.1044 0.4424 -0.1879 0.11 Uiso 1 calc . .
C53 C 1.0326(2) 0.54086(13) -0.0581(2) 0.0339(6) Uani 1 d . .
C54 C 1.0974(2) 0.56598(14) 0.0117(2) 0.0368(6) Uani 1 d . .
C55 C 1.1584(3) 0.61160(18) -0.0079(3) 0.0517(9) Uani 1 d . .
H55 H 1.2021 0.6288 0.039 0.062 Uiso 1 calc . .
C56 C 1.1563(3) 0.6319(2) -0.0940(3) 0.0607(11) Uani 1 d . .
H56 H 1.1978 0.663 -0.1062 0.073 Uiso 1 calc . .
C57 C 1.0941(3) 0.6072(2) -0.1618(3) 0.0558(10) Uani 1 d . .
H57 H 1.0934 0.6214 -0.221 0.067 Uiso 1 calc . .
C58 C 1.0312(3) 0.56158(16) -0.1466(2) 0.0429(7) Uani 1 d . .
C59 C 1.1045(3) 0.54644(14) 0.1085(2) 0.0391(7) Uani 1 d . .
H59 H 1.0532 0.5154 0.1122 0.047 Uiso 1 calc . .
C60 C 1.2200(3) 0.5267(2) 0.1388(3) 0.0618(11) Uani 1 d . .
H60A H 1.2409 0.4979 0.0987 0.093 Uiso 1 calc . .
H60B H 1.221 0.513 0.2006 0.093 Uiso 1 calc . .
H60C H 1.2717 0.5566 0.1366 0.093 Uiso 1 calc . .
C61 C 1.0697(3) 0.59019(17) 0.1727(2) 0.0494(8) Uani 1 d . .
H61A H 1.1187 0.6212 0.17 0.074 Uiso 1 calc . .
H61B H 1.0735 0.5761 0.2342 0.074 Uiso 1 calc . .
H61C H 0.9947 0.6014 0.1548 0.074 Uiso 1 calc . .
C62 C 0.9644(4) 0.5369(2) -0.2256(2) 0.0575(10) Uani 1 d . .
H62 H 0.9371 0.501 -0.2068 0.069 Uiso 1 calc . .
C63 C 1.0338(6) 0.5286(3) -0.3077(3) 0.096(2) Uani 1 d . .
H63A H 1.0531 0.5637 -0.332 0.144 Uiso 1 calc . .
H63B H 0.9915 0.5081 -0.3544 0.144 Uiso 1 calc . .
H63C H 1.1007 0.5089 -0.2886 0.144 Uiso 1 calc . .
C64 C 0.8666(4) 0.5718(2) -0.2559(3) 0.0642(11) Uani 1 d . .
H64A H 0.8199 0.5763 -0.2059 0.096 Uiso 1 calc . .
H64B H 0.8248 0.5545 -0.3066 0.096 Uiso 1 calc . .
H64C H 0.8922 0.6071 -0.2747 0.096 Uiso 1 calc . .
C65 C 1.0416(5) 0.5951(3) 0.4652(3) 0.0798(15) Uani 1 d . .
H65A H 0.9756 0.6051 0.4957 0.096 Uiso 1 calc . .
H65B H 1.0982 0.5834 0.512 0.096 Uiso 1 calc . .
C66 C 1.0801(6) 0.6409(3) 0.4198(5) 0.100(2) Uani 1 d . .
H66A H 1.0968 0.6698 0.4633 0.15 Uiso 1 calc . .
H66B H 1.1463 0.6313 0.3905 0.15 Uiso 1 calc . .
H66C H 1.0237 0.653 0.3742 0.15 Uiso 1 calc . .
C67 C 1.0795(5) 0.5060(3) 0.4113(5) 0.0890(18) Uani 1 d . .
H67A H 1.081 0.4919 0.4735 0.107 Uiso 1 calc . .
H67B H 1.1551 0.5157 0.3989 0.107 Uiso 1 calc . .
C68 C 1.0381(5) 0.4634(2) 0.3470(4) 0.0798(15) Uani 1 d . .
H68A H 1.0857 0.4318 0.3535 0.12 Uiso 1 calc . .
H68B H 0.9637 0.4534 0.3599 0.12 Uiso 1 calc . .
H68C H 1.0376 0.4771 0.2853 0.12 Uiso 1 calc . .
C29 C 1.0224(5) 0.7662(4) 0.2111(9) 0.076(3) Uani 0.743(16) d A 1
H29A H 1.0833 0.74 0.2149 0.091 Uiso 0.743(16) calc A 1
H29B H 1.0521 0.8016 0.1952 0.091 Uiso 0.743(16) calc A 1
C30 C 0.9752(8) 0.7699(5) 0.3002(9) 0.099(4) Uani 0.743(16) d A 1
H30A H 1.0321 0.7813 0.346 0.149 Uiso 0.743(16) calc A 1
H30B H 0.9157 0.7962 0.2968 0.149 Uiso 0.743(16) calc A 1
H30C H 0.9469 0.7347 0.3165 0.149 Uiso 0.743(16) calc A 1
C31 C 0.9866(9) 0.7437(4) 0.0609(7) 0.090(3) Uani 0.743(16) d A 1
H31A H 1.0481 0.7179 0.0688 0.108 Uiso 0.743(16) calc A 1
H31B H 1.0158 0.7788 0.0427 0.108 Uiso 0.743(16) calc A 1
C32 C 0.9087(13) 0.7249(5) -0.0055(8) 0.109(5) Uani 0.743(16) d A 1
H32A H 0.9427 0.7209 -0.0626 0.163 Uiso 0.743(16) calc A 1
H32B H 0.8806 0.69 0.0128 0.163 Uiso 0.743(16) calc A 1
H32C H 0.8484 0.7507 -0.0132 0.163 Uiso 0.743(16) calc A 1
C35 C 0.5884(5) 0.78393(19) 0.0156(3) 0.0722(14) Uani 0.743(16) d A 1
H35A H 0.5118 0.7967 0.0109 0.087 Uiso 0.743(16) calc A 1
H35B H 0.6133 0.7813 -0.0459 0.087 Uiso 0.743(16) calc A 1
C36 C 0.6605(11) 0.8233(3) 0.0715(6) 0.090(4) Uani 0.743(16) d A 1
H36A H 0.6567 0.8587 0.0429 0.135 Uiso 0.743(16) calc A 1
H36B H 0.6351 0.8258 0.1321 0.135 Uiso 0.743(16) calc A 1
H36C H 0.7362 0.8104 0.0755 0.135 Uiso 0.743(16) calc A 1
C29A C 1.015(3) 0.7605(14) 0.165(2) 0.082(8) Uiso 0.257(16) d A 2
H29C H 1.0454 0.7895 0.1288 0.099 Uiso 0.257(16) calc A 2
H29D H 1.0667 0.7297 0.1686 0.099 Uiso 0.257(16) calc A 2
C30A C 0.992(3) 0.7804(14) 0.259(2) 0.080(8) Uiso 0.257(16) d A 2
H30D H 1.0597 0.7927 0.2908 0.121 Uiso 0.257(16) calc A 2
H30E H 0.9396 0.8103 0.2529 0.121 Uiso 0.257(16) calc A 2
H30F H 0.9606 0.751 0.2923 0.121 Uiso 0.257(16) calc A 2
C31A C 0.946(3) 0.720(2) 0.033(2) 0.094(11) Uiso 0.257(16) d A 2
H31C H 1.0136 0.7332 0.0074 0.113 Uiso 0.257(16) calc A 2
H31D H 0.9505 0.6809 0.039 0.113 Uiso 0.257(16) calc A 2
C32A C 0.8477(18) 0.7356(9) -0.0287(15) 0.062(5) Uiso 0.257(16) d A 2
H32D H 0.854 0.7193 -0.0879 0.093 Uiso 0.257(16) calc A 2
H32E H 0.7812 0.7226 -0.0034 0.093 Uiso 0.257(16) calc A 2
H32F H 0.8442 0.7748 -0.035 0.093 Uiso 0.257(16) calc A 2
C35A C 0.5884(5) 0.78393(19) 0.0156(3) 0.0722(14) Uani 0.257(16) d A 2
H35C H 0.5169 0.7894 -0.0185 0.087 Uiso 0.257(16) calc A 2
H35D H 0.6479 0.7895 -0.0248 0.087 Uiso 0.257(16) calc A 2
C36A C 0.6022(15) 0.8207(8) 0.1014(12) 0.052(4) Uiso 0.257(16) d A 2
H36D H 0.5992 0.8585 0.0831 0.078 Uiso 0.257(16) calc A 2
H36E H 0.5432 0.8132 0.1404 0.078 Uiso 0.257(16) calc A 2
H36F H 0.6727 0.8132 0.1342 0.078 Uiso 0.257(16) calc A 2
C69 C 0.6623(15) 0.4811(6) 0.4564(5) 0.113(5) Uani 0.81(3) d B 1
H69A H 0.6405 0.4428 0.4539 0.135 Uiso 0.81(3) calc B 1
H69B H 0.6056 0.5015 0.4858 0.135 Uiso 0.81(3) calc B 1
C70 C 0.7632(9) 0.4865(4) 0.5066(5) 0.128(3) Uani 0.81(3) d B 1
H70A H 0.7569 0.4728 0.5676 0.192 Uiso 0.81(3) calc B 1
H70B H 0.819 0.466 0.4776 0.192 Uiso 0.81(3) calc B 1
H70C H 0.7841 0.5245 0.5095 0.192 Uiso 0.81(3) calc B 1
C69A C 0.725(4) 0.4682(13) 0.449(2) 0.076(12) Uiso 0.19(3) d B 2
H69C H 0.6678 0.4441 0.4699 0.091 Uiso 0.19(3) calc B 2
H69D H 0.78 0.4448 0.4236 0.091 Uiso 0.19(3) calc B 2
C70A C 0.7632(9) 0.4865(4) 0.5066(5) 0.128(3) Uani 0.19(3) d B 2
H70D H 0.7921 0.4587 0.5484 0.192 Uiso 0.19(3) calc B 2
H70E H 0.8232 0.5093 0.4891 0.192 Uiso 0.19(3) calc B 2
H70F H 0.7101 0.5086 0.5359 0.192 Uiso 0.19(3) calc B 2
C71 C 0.5630(11) 0.4961(9) 0.3152(11) 0.106(8) Uani 0.77(4) d B 1
H71A H 0.5433 0.4578 0.3062 0.127 Uiso 0.77(4) calc B 1
H71B H 0.5052 0.5137 0.3476 0.127 Uiso 0.77(4) calc B 1
C72 C 0.5703(4) 0.5210(3) 0.2317(5) 0.0851(18) Uani 0.77(4) d B 1
H72A H 0.5 0.5181 0.1963 0.128 Uiso 0.77(4) calc B 1
H72B H 0.589 0.559 0.2408 0.128 Uiso 0.77(4) calc B 1
H72C H 0.6271 0.5033 0.1995 0.128 Uiso 0.77(4) calc B 1
C71A C 0.569(4) 0.489(2) 0.310(3) 0.018(18) Uiso 0.07(3) d B 2
H71C H 0.5668 0.4507 0.2933 0.022 Uiso 0.07(3) calc B 2
H71D H 0.5038 0.4976 0.3421 0.022 Uiso 0.07(3) calc B 2
C72A C 0.5703(4) 0.5210(3) 0.2317(5) 0.0851(18) Uani 0.07(3) d B 2
H72D H 0.5043 0.5137 0.1924 0.128 Uiso 0.07(3) calc B 2
H72E H 0.5722 0.5591 0.2484 0.128 Uiso 0.07(3) calc B 2
H72F H 0.635 0.5122 0.1998 0.128 Uiso 0.07(3) calc B 2
C71B C 0.595(3) 0.4810(15) 0.339(2) 0.045(9) Uiso 0.16(3) d B 3
H71E H 0.5336 0.4845 0.3775 0.054 Uiso 0.16(3) calc B 3
H71F H 0.6075 0.4426 0.326 0.054 Uiso 0.16(3) calc B 3
C72B C 0.5703(4) 0.5210(3) 0.2317(5) 0.0851(18) Uani 0.16(3) d B 3
H72G H 0.5047 0.5074 0.1975 0.128 Uiso 0.16(3) calc B 3
H72H H 0.5601 0.5589 0.2465 0.128 Uiso 0.16(3) calc B 3
H72I H 0.6333 0.5173 0.1954 0.128 Uiso 0.16(3) calc B 3
O1C O 0.69662(16) 0.72440(8) 0.38954(12) 0.0285(4) Uani 1 d . .
O2C O 0.7952(2) 0.65469(10) 0.34652(15) 0.0455(5) Uani 1 d . .
O3C O 0.81673(17) 0.53143(8) 0.10868(14) 0.0333(4) Uani 1 d . .
O4C O 0.7611(2) 0.61367(10) 0.14349(16) 0.0476(6) Uani 1 d . .
C1C C 0.7480(2) 0.67843(12) 0.40462(19) 0.0304(5) Uani 1 d . .
C2C C 0.7800(2) 0.57874(13) 0.08775(19) 0.0324(6) Uani 1 d . .



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

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

 The ether molecules are highly disordered. A model was used that treated
 two separate molecules as disorder over two positions and a third ether
 molecule as disordered over three positions. Several SIMU and DELU restraints
 and EADP/EXYZ commands were used to obtain satisfactory models.

;
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
K1 O4C 2.618(2) . ?
K1 O2C 2.704(3) . ?
K1 O3 2.704(2) . ?
K1 O2 2.718(3) . ?
K1 O1C 2.9946(19) . ?
K1 C1C 3.220(3) . ?
K1 K2 4.2943(9) . ?
K2 O2C 2.615(2) . ?
K2 O6 2.685(3) . ?
K2 O5 2.692(3) . ?
K2 O4C 2.769(3) . ?
K2 O3C 2.853(2) . ?
K2 C2C 3.172(3) . ?
K2 C72B 3.364(5) . ?
K2 C69A 3.46(4) . ?
K2 C71B 3.52(4) . ?
S1 C1C 1.766(3) . ?
S1 Al1 2.2842(10) . ?
S2 C2C 1.783(3) . ?
S2 Al2 2.2812(11) . ?
Si1 O1 1.638(3) . ?
Si1 N1 1.725(3) . ?
Si1 C13 1.858(4) . ?
Si1 C14 1.875(4) . ?
Si2 O1 1.644(2) . ?
Si2 N2 1.726(2) . ?
Si2 C16 1.858(4) . ?
Si2 C15 1.871(4) . ?
Si3 O4 1.639(3) . ?
Si3 N3 1.729(2) . ?
Si3 C49 1.855(5) . ?
Si3 C50 1.879(5) . ?
Si4 O4 1.647(3) . ?
Si4 N4 1.721(3) . ?
Si4 C51 1.854(5) . ?
Si4 C52 1.870(4) . ?
Al1 N2 1.818(2) . ?
Al1 N1 1.828(2) . ?
Al1 O1C 1.832(2) . ?
Al1 C1C 2.420(3) . ?
Al2 N3 1.822(3) . ?
Al2 N4 1.826(2) . ?
Al2 O3C 1.828(2) . ?
Al2 C2C 2.404(3) . ?
O2 C29A 1.04(3) . ?
O2 C31 1.355(9) . ?
O2 C29 1.503(12) . ?
O2 C31A 1.74(4) . ?
O3 C35A 1.416(5) . ?
O3 C35 1.416(5) . ?
O3 C33 1.422(5) . ?
O5 C67 1.358(7) . ?
O5 C65 1.462(6) . ?
O6 C71B 1.11(4) . ?
O6 C69 1.387(8) . ?
O6 C71A 1.50(3) . ?
O6 C71 1.503(15) . ?
O6 C69A 1.53(2) . ?
N1 C1 1.445(4) . ?
N2 C17 1.441(3) . ?
N3 C37 1.445(4) . ?
N4 C53 1.444(4) . ?
C1 C6 1.403(5) . ?
C1 C2 1.421(4) . ?
C2 C3 1.391(6) . ?
C2 C7 1.516(6) . ?
C3 C4 1.372(7) . ?
C3 H3 0.95 . ?
C4 C5 1.380(6) . ?
C4 H4 0.95 . ?
C5 C6 1.395(5) . ?
C5 H5 0.95 . ?
C6 C10 1.512(4) . ?
C7 C8 1.532(6) . ?
C7 C9 1.541(5) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.528(5) . ?
C10 C12 1.531(5) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.411(4) . ?
C17 C22 1.412(4) . ?
C18 C19 1.399(5) . ?
C18 C23 1.505(5) . ?
C19 C20 1.374(6) . ?
C19 H19 0.95 . ?
C20 C21 1.372(7) . ?
C20 H20 0.95 . ?
C21 C22 1.394(5) . ?
C21 H21 0.95 . ?
C22 C26 1.517(5) . ?
C23 C25 1.519(6) . ?
C23 C24 1.542(6) . ?
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 1.527(5) . ?
C26 C27 1.536(5) . ?
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 . ?
C33 C34 1.490(6) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C37 C42 1.410(4) . ?
C37 C38 1.413(4) . ?
C38 C39 1.400(5) . ?
C38 C43 1.518(5) . ?
C39 C40 1.371(5) . ?
C39 H39 0.95 . ?
C40 C41 1.377(5) . ?
C40 H40 0.95 . ?
C41 C42 1.396(4) . ?
C41 H41 0.95 . ?
C42 C46 1.517(4) . ?
C43 C45 1.525(5) . ?
C43 C44 1.529(5) . ?
C43 H43 1 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C48 1.532(4) . ?
C46 C47 1.532(5) . ?
C46 H46 1 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.407(4) . ?
C53 C58 1.415(4) . ?
C54 C55 1.403(5) . ?
C54 C59 1.518(4) . ?
C55 C56 1.377(6) . ?
C55 H55 0.95 . ?
C56 C57 1.366(6) . ?
C56 H56 0.95 . ?
C57 C58 1.401(6) . ?
C57 H57 0.95 . ?
C58 C62 1.514(5) . ?
C59 C61 1.530(5) . ?
C59 C60 1.535(5) . ?
C59 H59 1 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 C64 1.523(6) . ?
C62 C63 1.556(6) . ?
C62 H62 1 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 C66 1.424(9) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 C68 1.491(9) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C29 C30 1.491(14) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.403(17) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C35 C36 1.525(9) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C29A C30A 1.53(4) . ?
C29A H29C 0.99 . ?
C29A H29D 0.99 . ?
C30A H30D 0.98 . ?
C30A H30E 0.98 . ?
C30A H30F 0.98 . ?
C31A C32A 1.51(4) . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C32A H32D 0.98 . ?
C32A H32E 0.98 . ?
C32A H32F 0.98 . ?
C35A C36A 1.571(18) . ?
C35A H35C 0.99 . ?
C35A H35D 0.99 . ?
C36A H36D 0.98 . ?
C36A H36E 0.98 . ?
C36A H36F 0.98 . ?
C69 C70 1.404(19) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C69A C70A 1.05(3) . ?
C69A H69C 0.99 . ?
C69A H69D 0.99 . ?
C70A H70D 0.98 . ?
C70A H70E 0.98 . ?
C70A H70F 0.98 . ?
C71 C72 1.40(2) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C71A C72A 1.41(3) . ?
C71A H71C 0.99 . ?
C71A H71D 0.99 . ?
C72A H72D 0.98 . ?
C72A H72E 0.98 . ?
C72A H72F 0.98 . ?
C71B C72B 1.88(3) . ?
C71B H71E 0.99 . ?
C71B H71F 0.99 . ?
C72B H72G 0.98 . ?
C72B H72H 0.98 . ?
C72B H72I 0.98 . ?
O1C C1C 1.317(4) . ?
O2C C1C 1.229(4) . ?
O3C C2C 1.290(4) . ?
O4C C2C 1.236(4) . ?

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
O4C K1 O2C 73.65(8) . . ?
O4C K1 O3 90.11(8) . . ?
O2C K1 O3 145.77(9) . . ?
O4C K1 O2 97.26(10) . . ?
O2C K1 O2 106.74(11) . . ?
O3 K1 O2 105.05(12) . . ?
O4C K1 O1C 113.58(7) . . ?
O2C K1 O1C 45.86(6) . . ?
O3 K1 O1C 122.85(7) . . ?
O2 K1 O1C 120.99(11) . . ?
O4C K1 C1C 92.15(8) . . ?
O2C K1 C1C 21.78(7) . . ?
O3 K1 C1C 137.74(8) . . ?
O2 K1 C1C 116.46(11) . . ?
O1C K1 C1C 24.13(6) . . ?
O4C K1 K2 38.38(6) . . ?
O2C K1 K2 35.46(5) . . ?
O3 K1 K2 124.06(6) . . ?
O2 K1 K2 102.33(8) . . ?
O1C K1 K2 79.05(4) . . ?
C1C K1 K2 55.52(5) . . ?
O2C K2 O6 103.25(10) . . ?
O2C K2 O5 91.33(9) . . ?
O6 K2 O5 109.84(12) . . ?
O2C K2 O4C 72.61(7) . . ?
O6 K2 O4C 114.77(12) . . ?
O5 K2 O4C 134.88(10) . . ?
O2C K2 O3C 118.85(7) . . ?
O6 K2 O3C 107.71(9) . . ?
O5 K2 O3C 123.59(9) . . ?
O4C K2 O3C 46.72(6) . . ?
O2C K2 C2C 95.07(8) . . ?
O6 K2 C2C 113.70(10) . . ?
O5 K2 C2C 133.05(9) . . ?
O4C K2 C2C 22.75(7) . . ?
O3C K2 C2C 23.99(7) . . ?
O2C K2 C72B 99.00(12) . . ?
O6 K2 C72B 44.47(16) . . ?
O5 K2 C72B 153.88(15) . . ?
O4C K2 C72B 71.24(15) . . ?
O3C K2 C72B 71.65(12) . . ?
C2C K2 C72B 70.13(14) . . ?
O2C K2 C69A 109.2(8) . . ?
O6 K2 C69A 25.0(7) . . ?
O5 K2 C69A 85.3(6) . . ?
O4C K2 C69A 139.7(6) . . ?
O3C K2 C69A 120.9(6) . . ?
C2C K2 C69A 134.7(5) . . ?
O2C K2 C71B 107.2(6) . . ?
O6 K2 C71B 13.8(6) . . ?
O5 K2 C71B 122.3(6) . . ?
O4C K2 C71B 102.8(6) . . ?
O3C K2 C71B 94.5(6) . . ?
C2C K2 C71B 100.0(6) . . ?
C72B K2 C71B 31.7(6) . . ?
O2C K2 K1 36.86(5) . . ?
O6 K2 K1 116.59(10) . . ?
O5 K2 K1 114.99(7) . . ?
O4C K2 K1 35.94(5) . . ?
O3C K2 K1 82.01(5) . . ?
C2C K2 K1 58.21(6) . . ?
C72B K2 K1 86.53(12) . . ?
C69A K2 K1 135.3(8) . . ?
C71B K2 K1 111.5(6) . . ?
C1C S1 Al1 72.09(10) . . ?
C2C S2 Al2 71.33(10) . . ?
O1 Si1 N1 107.63(12) . . ?
O1 Si1 C13 108.79(18) . . ?
N1 Si1 C13 112.23(19) . . ?
O1 Si1 C14 106.21(17) . . ?
N1 Si1 C14 113.91(16) . . ?
C13 Si1 C14 107.8(2) . . ?
O1 Si2 N2 107.31(11) . . ?
O1 Si2 C16 108.80(16) . . ?
N2 Si2 C16 111.32(15) . . ?
O1 Si2 C15 106.81(16) . . ?
N2 Si2 C15 113.17(15) . . ?
C16 Si2 C15 109.24(19) . . ?
O4 Si3 N3 107.04(13) . . ?
O4 Si3 C49 108.9(2) . . ?
N3 Si3 C49 112.12(17) . . ?
O4 Si3 C50 107.41(19) . . ?
N3 Si3 C50 113.4(2) . . ?
C49 Si3 C50 107.8(3) . . ?
O4 Si4 N4 107.14(14) . . ?
O4 Si4 C51 106.4(2) . . ?
N4 Si4 C51 113.08(18) . . ?
O4 Si4 C52 108.6(2) . . ?
N4 Si4 C52 111.9(2) . . ?
C51 Si4 C52 109.5(2) . . ?
N2 Al1 N1 109.07(11) . . ?
N2 Al1 O1C 112.85(10) . . ?
N1 Al1 O1C 117.91(10) . . ?
N2 Al1 S1 122.25(8) . . ?
N1 Al1 S1 115.30(9) . . ?
O1C Al1 S1 76.50(7) . . ?
N2 Al1 C1C 125.20(10) . . ?
N1 Al1 C1C 124.50(11) . . ?
O1C Al1 C1C 32.51(9) . . ?
S1 Al1 C1C 43.99(7) . . ?
N3 Al2 N4 110.17(12) . . ?
N3 Al2 O3C 113.06(11) . . ?
N4 Al2 O3C 117.73(11) . . ?
N3 Al2 S2 122.65(10) . . ?
N4 Al2 S2 113.36(10) . . ?
O3C Al2 S2 76.61(8) . . ?
N3 Al2 C2C 125.20(11) . . ?
N4 Al2 C2C 123.50(11) . . ?
O3C Al2 C2C 31.97(10) . . ?
S2 Al2 C2C 44.63(8) . . ?
Si1 O1 Si2 133.18(14) . . ?
C31 O2 C29 108.3(7) . . ?
C29A O2 C31A 110(2) . . ?
C29A O2 K1 139.7(19) . . ?
C31 O2 K1 133.8(6) . . ?
C29 O2 K1 116.0(4) . . ?
C31A O2 K1 105.6(16) . . ?
C35A O3 C33 114.2(3) . . ?
C35 O3 C33 114.2(3) . . ?
C35A O3 K1 121.1(2) . . ?
C35 O3 K1 121.1(2) . . ?
C33 O3 K1 121.2(2) . . ?
Si3 O4 Si4 134.29(16) . . ?
C67 O5 C65 117.9(4) . . ?
C67 O5 K2 123.5(3) . . ?
C65 O5 K2 118.2(3) . . ?
C69 O6 C71 110.9(9) . . ?
C71A O6 C69A 131(2) . . ?
C71B O6 K2 131.1(17) . . ?
C69 O6 K2 131.6(6) . . ?
C71A O6 K2 116.5(12) . . ?
C71 O6 K2 116.7(7) . . ?
C69A O6 K2 107(2) . . ?
C1 N1 Si1 122.18(19) . . ?
C1 N1 Al1 116.84(19) . . ?
Si1 N1 Al1 120.83(15) . . ?
C17 N2 Si2 120.73(18) . . ?
C17 N2 Al1 119.98(17) . . ?
Si2 N2 Al1 119.26(13) . . ?
C37 N3 Si3 118.87(19) . . ?
C37 N3 Al2 122.33(18) . . ?
Si3 N3 Al2 118.75(14) . . ?
C53 N4 Si4 120.50(19) . . ?
C53 N4 Al2 119.0(2) . . ?
Si4 N4 Al2 120.49(15) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 N1 120.7(3) . . ?
C2 C1 N1 119.9(3) . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 C7 119.2(3) . . ?
C1 C2 C7 122.2(4) . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3 119 . . ?
C2 C3 H3 119 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C10 118.0(3) . . ?
C1 C6 C10 122.6(3) . . ?
C2 C7 C8 111.7(4) . . ?
C2 C7 C9 111.2(4) . . ?
C8 C7 C9 109.3(3) . . ?
C2 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 110.6(3) . . ?
C6 C10 C12 112.4(3) . . ?
C11 C10 C12 109.9(3) . . ?
C6 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
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 119.5(3) . . ?
C18 C17 N2 120.6(3) . . ?
C22 C17 N2 119.9(3) . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 C23 118.6(3) . . ?
C17 C18 C23 122.7(3) . . ?
C20 C19 C18 121.8(4) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 121.8(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 118.9(3) . . ?
C21 C22 C26 119.4(3) . . ?
C17 C22 C26 121.7(3) . . ?
C18 C23 C25 113.1(4) . . ?
C18 C23 C24 109.6(3) . . ?
C25 C23 C24 110.5(4) . . ?
C18 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 110.9(3) . . ?
C22 C26 C27 112.3(3) . . ?
C28 C26 C27 109.0(3) . . ?
C22 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C33 C34 114.8(4) . . ?
O3 C33 H33A 108.6 . . ?
C34 C33 H33A 108.6 . . ?
O3 C33 H33B 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C37 C38 119.2(3) . . ?
C42 C37 N3 120.6(3) . . ?
C38 C37 N3 120.1(3) . . ?
C39 C38 C37 119.2(3) . . ?
C39 C38 C43 118.6(3) . . ?
C37 C38 C43 122.2(3) . . ?
C40 C39 C38 121.5(3) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 119.3(3) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C42 121.9(3) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C37 118.9(3) . . ?
C41 C42 C46 117.8(3) . . ?
C37 C42 C46 123.3(3) . . ?
C38 C43 C45 113.1(3) . . ?
C38 C43 C44 110.4(3) . . ?
C45 C43 C44 110.3(4) . . ?
C38 C43 H43 107.6 . . ?
C45 C43 H43 107.6 . . ?
C44 C43 H43 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C48 110.5(3) . . ?
C42 C46 C47 111.6(3) . . ?
C48 C46 C47 110.1(3) . . ?
C42 C46 H46 108.1 . . ?
C48 C46 H46 108.1 . . ?
C47 C46 H46 108.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si3 C50 H50A 109.5 . . ?
Si3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si4 C51 H51A 109.5 . . ?
Si4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 119.6(3) . . ?
C54 C53 N4 120.6(3) . . ?
C58 C53 N4 119.8(3) . . ?
C55 C54 C53 119.1(3) . . ?
C55 C54 C59 117.6(3) . . ?
C53 C54 C59 123.3(3) . . ?
C56 C55 C54 121.2(4) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C57 C56 C55 119.6(4) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 122.0(3) . . ?
C56 C57 H57 119 . . ?
C58 C57 H57 119 . . ?
C57 C58 C53 118.5(3) . . ?
C57 C58 C62 118.5(3) . . ?
C53 C58 C62 123.0(3) . . ?
C54 C59 C61 111.5(3) . . ?
C54 C59 C60 111.6(3) . . ?
C61 C59 C60 109.8(3) . . ?
C54 C59 H59 107.9 . . ?
C61 C59 H59 107.9 . . ?
C60 C59 H59 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 C64 111.6(4) . . ?
C58 C62 C63 111.6(4) . . ?
C64 C62 C63 108.0(4) . . ?
C58 C62 H62 108.5 . . ?
C64 C62 H62 108.5 . . ?
C63 C62 H62 108.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 O5 112.2(4) . . ?
C66 C65 H65A 109.2 . . ?
O5 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
O5 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O5 C67 C68 110.9(4) . . ?
O5 C67 H67A 109.5 . . ?
C68 C67 H67A 109.5 . . ?
O5 C67 H67B 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 108.1 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C30 C29 O2 111.2(6) . . ?
C30 C29 H29A 109.4 . . ?
O2 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
O2 C29 H29B 109.4 . . ?
H29A C29 H29B 108 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 C32 108.3(8) . . ?
O2 C31 H31A 110 . . ?
C32 C31 H31A 110 . . ?
O2 C31 H31B 110 . . ?
C32 C31 H31B 110 . . ?
H31A C31 H31B 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C35 C36 108.5(4) . . ?
O3 C35 H35A 110 . . ?
C36 C35 H35A 110 . . ?
O3 C35 H35B 110 . . ?
C36 C35 H35B 110 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C29A C30A 101(3) . . ?
O2 C29A H29C 111.5 . . ?
C30A C29A H29C 111.5 . . ?
O2 C29A H29D 111.5 . . ?
C30A C29A H29D 111.5 . . ?
H29C C29A H29D 109.3 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C32A C31A O2 111(3) . . ?
C32A C31A H31C 109.5 . . ?
O2 C31A H31C 109.5 . . ?
C32A C31A H31D 109.5 . . ?
O2 C31A H31D 109.5 . . ?
H31C C31A H31D 108.1 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O3 C35A C36A 99.1(7) . . ?
O3 C35A H35C 112 . . ?
C36A C35A H35C 112 . . ?
O3 C35A H35D 112 . . ?
C36A C35A H35D 112 . . ?
H35C C35A H35D 109.6 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O6 C69 C70 109.7(9) . . ?
O6 C69 H69A 109.7 . . ?
C70 C69 H69A 109.7 . . ?
O6 C69 H69B 109.7 . . ?
C70 C69 H69B 109.7 . . ?
H69A C69 H69B 108.2 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C70A C69A O6 123(3) . . ?
C70A C69A K2 96(3) . . ?
O6 C69A K2 47.8(15) . . ?
C70A C69A H69C 106.6 . . ?
O6 C69A H69C 106.6 . . ?
K2 C69A H69C 153.5 . . ?
C70A C69A H69D 106.6 . . ?
O6 C69A H69D 106.6 . . ?
K2 C69A H69D 79.8 . . ?
H69C C69A H69D 106.6 . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C72 C71 O6 109.8(7) . . ?
C72 C71 H71A 109.7 . . ?
O6 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
O6 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C72A C71A O6 109.3(18) . . ?
C72A C71A H71C 109.8 . . ?
O6 C71A H71C 109.8 . . ?
C72A C71A H71D 109.8 . . ?
O6 C71A H71D 109.8 . . ?
H71C C71A H71D 108.3 . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
O6 C71B C72B 102(2) . . ?
O6 C71B K2 35.1(13) . . ?
C72B C71B K2 69.6(11) . . ?
O6 C71B H71E 111.4 . . ?
C72B C71B H71E 111.4 . . ?
K2 C71B H71E 136.8 . . ?
O6 C71B H71F 111.4 . . ?
C72B C71B H71F 111.4 . . ?
K2 C71B H71F 109.8 . . ?
H71E C71B H71F 109.3 . . ?
C71B C72B K2 78.7(13) . . ?
C71B C72B H72G 109.5 . . ?
K2 C72B H72G 163.6 . . ?
C71B C72B H72H 109.5 . . ?
K2 C72B H72H 79.7 . . ?
H72G C72B H72H 109.5 . . ?
C71B C72B H72I 109.5 . . ?
K2 C72B H72I 54.2 . . ?
H72G C72B H72I 109.5 . . ?
H72H C72B H72I 109.5 . . ?
C1C O1C Al1 99.12(16) . . ?
C1C O1C K1 87.57(15) . . ?
Al1 O1C K1 170.91(10) . . ?
C1C O2C K2 138.4(2) . . ?
C1C O2C K1 103.5(2) . . ?
K2 O2C K1 107.68(8) . . ?
C2C O3C Al2 99.41(18) . . ?
C2C O3C K2 92.00(16) . . ?
Al2 O3C K2 167.80(12) . . ?
C2C O4C K1 153.1(2) . . ?
C2C O4C K2 97.2(2) . . ?
K1 O4C K2 105.68(8) . . ?
O2C C1C O1C 122.9(3) . . ?
O2C C1C S1 124.9(2) . . ?
O1C C1C S1 112.3(2) . . ?
O2C C1C Al1 171.2(2) . . ?
O1C C1C Al1 48.37(12) . . ?
S1 C1C Al1 63.92(9) . . ?
O2C C1C K1 54.74(16) . . ?
O1C C1C K1 68.31(14) . . ?
S1 C1C K1 174.88(15) . . ?
Al1 C1C K1 116.42(11) . . ?
O4C C2C O3C 124.0(3) . . ?
O4C C2C S2 123.3(3) . . ?
O3C C2C S2 112.6(2) . . ?
O4C C2C Al2 172.4(3) . . ?
O3C C2C Al2 48.62(13) . . ?
S2 C2C Al2 64.03(9) . . ?
O4C C2C K2 60.01(18) . . ?
O3C C2C K2 64.01(15) . . ?
S2 C2C K2 174.82(15) . . ?
Al2 C2C K2 112.51(12) . . ?

####################################################################### 
# 
# 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[4-Se]
_database_code_depnum_ccdc_archive 'CCDC 2097191'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;

_audit_creation_date             2020-06-08T14:10:52-00:00
_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         'C49  H66  N2  O3  Al1  Si2  K1  Se1'
_chemical_formula_sum            'C49 H66 Al K N2 O3 Se Si2'
_chemical_formula_weight         932.25

#----------------------------------------------------------------------------#
#                   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                   14.84213(8)
_cell_length_b                   13.02613(7)
_cell_length_c                   26.00620(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.7250(5)
_cell_angle_gamma                90
_cell_volume                     4884.35(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.97(11)
_cell_measurement_reflns_used    38632
_cell_measurement_theta_min      4.857
_cell_measurement_theta_max      73.392
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       rhombohedral
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.106
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 5 -6 0.1514
-9 -3 5 0.1602
-6 -6 9 0.1572
0 -7 10 0.1887
7 5 -8 0.1719
0 -1 16 0.0399
1 1 -17 0.0614
-3 0 17 0.0632
-2 2 -15 0.0835
-7 1 14 0.1235
9 -3 0 0.1662
5 0 11 0.0791
-7 2 -7 0.1544
-4 -1 -13 0.1183
-2 -2 -15 0.1105
0 -4 -15 0.1282
-3 5 14 0.1459
-7 5 9 0.1739
0 3 15 0.1277
5 -7 -1 0.2121
-1 -8 -6 0.2169
-5 -5 -7 0.1666
-7 -4 -7 0.1577
8 0 5 0.097
4 6 7 0.1682
-3 8 3 0.1866
6 6 -9 0.1694
1 7 -10 0.1735
-9 2 -3 0.1645
9 0 -1 0.1232
7 0 -14 0.125
-7 -1 15 0.1097


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

_exptl_absorpt_coefficient_mu    2.765
_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  0.293
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.97(11)
_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      -0.014263
_diffrn_orient_matrix_ub_12      -0.0872717
_diffrn_orient_matrix_ub_13      -0.041165
_diffrn_orient_matrix_ub_21      -0.0415667
_diffrn_orient_matrix_ub_22      -0.0681492
_diffrn_orient_matrix_ub_23      0.0369523
_diffrn_orient_matrix_ub_31      -0.0973974
_diffrn_orient_matrix_ub_32      0.0416976
_diffrn_orient_matrix_ub_33      -0.0255728
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_number            62964
_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       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.3929
_diffrn_reflns_theta_max         73.5902
_diffrn_reflns_theta_full        74.3338
_diffrn_measured_fraction_theta_full 0.9819
_diffrn_measured_fraction_theta_max 0.9962
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             9821
_reflns_number_gt                9387
_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)+(0.0564P)²+10.0806P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9821
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.141
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   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'
Se Se -0.7943 1.1372 '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
Se Se 1.04235(2) 0.51602(2) -0.08662(2) 0.01551(8) Uani 1 d . .
K K 1.16417(4) 0.50610(4) 0.04278(2) 0.02113(12) Uani 1 d . .
Si1 Si 1.26606(4) 0.92621(4) 0.00674(2) 0.01184(12) Uani 1 d . .
Si2 Si 1.34653(4) 0.87160(5) -0.08587(2) 0.01271(13) Uani 1 d . .
Al Al 1.20165(4) 0.72702(5) -0.05455(2) 0.00969(13) Uani 1 d . .
O1 O 1.32233(11) 0.94546(12) -0.03965(6) 0.0157(3) Uani 1 d . .
O2 O 1.07912(10) 0.72861(12) -0.07351(6) 0.0142(3) Uani 1 d . .
O3 O 1.22378(10) 0.59252(12) -0.04337(6) 0.0139(3) Uani 1 d . .
N1 N 1.24386(12) 0.79624(14) 0.00866(7) 0.0113(3) Uani 1 d . .
N2 N 1.25504(12) 0.78683(14) -0.10483(7) 0.0123(3) Uani 1 d . .
C1 C 1.24766(15) 0.74251(16) 0.05705(8) 0.0121(4) Uani 1 d . .
C2 C 1.17065(15) 0.74046(17) 0.08053(9) 0.0148(4) Uani 1 d . .
C3 C 1.17521(17) 0.68168(19) 0.12614(9) 0.0203(5) Uani 1 d . .
H3 H 1.1234 0.6805 0.1416 0.024 Uiso 1 calc . .
C4 C 1.25327(18) 0.6252(2) 0.14920(9) 0.0214(5) Uani 1 d . .
H4 H 1.2546 0.5844 0.1797 0.026 Uiso 1 calc . .
C5 C 1.32966(17) 0.62901(19) 0.12708(9) 0.0193(5) Uani 1 d . .
H5 H 1.3835 0.5904 0.1428 0.023 Uiso 1 calc . .
C6 C 1.32918(15) 0.68829(17) 0.08225(8) 0.0145(4) Uani 1 d . .
C7 C 1.08459(16) 0.80520(18) 0.05956(9) 0.0175(4) Uani 1 d . .
H7 H 1.0875 0.8325 0.0241 0.021 Uiso 1 calc . .
C8 C 1.08420(19) 0.8968(2) 0.09676(11) 0.0265(5) Uani 1 d . .
H8A H 1.0805 0.8716 0.1317 0.04 Uiso 1 calc . .
H8B H 1.0305 0.9406 0.0822 0.04 Uiso 1 calc . .
H8C H 1.1413 0.9366 0.1001 0.04 Uiso 1 calc . .
C9 C 0.99505(17) 0.7439(2) 0.05309(12) 0.0268(6) Uani 1 d . .
H9A H 0.9946 0.6876 0.028 0.04 Uiso 1 calc . .
H9B H 0.9418 0.789 0.0396 0.04 Uiso 1 calc . .
H9C H 0.9912 0.7157 0.0874 0.04 Uiso 1 calc . .
C10 C 1.41811(15) 0.69690(18) 0.06339(9) 0.0160(4) Uani 1 d . .
H10 H 1.4081 0.7504 0.035 0.019 Uiso 1 calc . .
C11 C 1.44416(17) 0.5970(2) 0.03962(10) 0.0223(5) Uani 1 d . .
H11A H 1.4454 0.5407 0.0648 0.034 Uiso 1 calc . .
H11B H 1.5055 0.6043 0.0322 0.034 Uiso 1 calc . .
H11C H 1.3982 0.582 0.0067 0.034 Uiso 1 calc . .
C12 C 1.49824(16) 0.7330(2) 0.10845(10) 0.0219(5) Uani 1 d . .
H12A H 1.4799 0.7956 0.1242 0.033 Uiso 1 calc . .
H12B H 1.5527 0.7473 0.0945 0.033 Uiso 1 calc . .
H12C H 1.5134 0.6793 0.1355 0.033 Uiso 1 calc . .
C13 C 1.15800(17) 1.00362(18) -0.01454(10) 0.0187(5) Uani 1 d . .
H13A H 1.1738 1.0731 -0.0238 0.028 Uiso 1 calc . .
H13B H 1.1263 1.0071 0.0144 0.028 Uiso 1 calc . .
H13C H 1.1171 0.9713 -0.0454 0.028 Uiso 1 calc . .
C14 C 1.33934(18) 0.97413(19) 0.07036(10) 0.0212(5) Uani 1 d . .
H14A H 1.3979 0.936 0.079 0.032 Uiso 1 calc . .
H14B H 1.3066 0.9643 0.0986 0.032 Uiso 1 calc . .
H14C H 1.3521 1.0473 0.0671 0.032 Uiso 1 calc . .
C15 C 1.46211(16) 0.8122(2) -0.05546(10) 0.0207(5) Uani 1 d . .
H15A H 1.4977 0.8582 -0.0283 0.031 Uiso 1 calc . .
H15B H 1.4963 0.801 -0.0829 0.031 Uiso 1 calc . .
H15C H 1.4527 0.7463 -0.0393 0.031 Uiso 1 calc . .
C16 C 1.36423(17) 0.9541(2) -0.14152(10) 0.0222(5) Uani 1 d . .
H16A H 1.3335 1.0204 -0.1405 0.033 Uiso 1 calc . .
H16B H 1.3377 0.92 -0.1753 0.033 Uiso 1 calc . .
H16C H 1.4308 0.9652 -0.1379 0.033 Uiso 1 calc . .
C17 C 1.22176(15) 0.76415(16) -0.16032(8) 0.0121(4) Uani 1 d . .
C18 C 1.14172(15) 0.81455(17) -0.19101(9) 0.0142(4) Uani 1 d . .
C19 C 1.11568(18) 0.7961(2) -0.24517(9) 0.0239(5) Uani 1 d . .
H19 H 1.0629 0.8305 -0.2658 0.029 Uiso 1 calc . .
C20 C 1.1641(2) 0.7292(2) -0.27003(10) 0.0334(7) Uani 1 d . .
H20 H 1.1457 0.7191 -0.3072 0.04 Uiso 1 calc . .
C21 C 1.2396(2) 0.6775(2) -0.24000(10) 0.0277(6) Uani 1 d . .
H21 H 1.2718 0.63 -0.2568 0.033 Uiso 1 calc . .
C22 C 1.26967(16) 0.69309(18) -0.18561(9) 0.0167(4) Uani 1 d . .
C23 C 1.08463(15) 0.88974(17) -0.16674(9) 0.0151(4) Uani 1 d . .
H23 H 1.0927 0.8704 -0.1287 0.018 Uiso 1 calc . .
C24 C 1.11816(19) 1.00024(19) -0.16825(12) 0.0258(5) Uani 1 d . .
H24A H 1.1823 1.0056 -0.1474 0.039 Uiso 1 calc . .
H24B H 1.0785 1.046 -0.1533 0.039 Uiso 1 calc . .
H24C H 1.1152 1.02 -0.205 0.039 Uiso 1 calc . .
C25 C 0.98067(17) 0.8849(2) -0.19283(11) 0.0247(5) Uani 1 d . .
H25A H 0.969 0.9157 -0.2282 0.037 Uiso 1 calc . .
H25B H 0.9462 0.9229 -0.1712 0.037 Uiso 1 calc . .
H25C H 0.9603 0.8132 -0.1958 0.037 Uiso 1 calc . .
C26 C 1.35430(17) 0.6341(2) -0.15622(10) 0.0228(5) Uani 1 d . .
H26 H 1.3623 0.6462 -0.1174 0.027 Uiso 1 calc . .
C27 C 1.3446(2) 0.5183(2) -0.16643(12) 0.0329(7) Uani 1 d . .
H27A H 1.2864 0.4941 -0.159 0.049 Uiso 1 calc . .
H27B H 1.3969 0.4825 -0.1433 0.049 Uiso 1 calc . .
H27C H 1.3442 0.5042 -0.2035 0.049 Uiso 1 calc . .
C28 C 1.4417(2) 0.6712(3) -0.17199(13) 0.0372(7) Uani 1 d . .
H28A H 1.4379 0.6532 -0.209 0.056 Uiso 1 calc . .
H28B H 1.4963 0.6384 -0.1493 0.056 Uiso 1 calc . .
H28C H 1.4469 0.7459 -0.1677 0.056 Uiso 1 calc . .
C29 C 1.02201(15) 0.66497(17) -0.10829(9) 0.0132(4) Uani 1 d . .
H29 H 1.0348 0.6739 -0.1441 0.016 Uiso 1 calc . .
C30 C 0.91989(15) 0.68458(18) -0.11248(9) 0.0149(4) Uani 1 d . .
C31 C 0.85234(16) 0.62989(19) -0.14872(9) 0.0190(5) Uani 1 d . .
H31 H 0.8703 0.5803 -0.1712 0.023 Uiso 1 calc . .
C32 C 0.75874(17) 0.6480(2) -0.15192(11) 0.0249(5) Uani 1 d . .
H32 H 0.713 0.6104 -0.1765 0.03 Uiso 1 calc . .
C33 C 0.73191(18) 0.7203(2) -0.11959(12) 0.0310(6) Uani 1 d . .
H33 H 0.668 0.7324 -0.1218 0.037 Uiso 1 calc . .
C34 C 0.79876(19) 0.7749(2) -0.08393(12) 0.0342(7) Uani 1 d . .
H34 H 0.7806 0.8243 -0.0615 0.041 Uiso 1 calc . .
C35 C 0.89242(17) 0.7579(2) -0.08074(11) 0.0245(5) Uani 1 d . .
H35 H 0.9378 0.7968 -0.0567 0.029 Uiso 1 calc . .
C36 C 1.18082(15) 0.52525(17) -0.08243(9) 0.0141(4) Uani 1 d . .
H36 H 1.1893 0.5513 -0.1171 0.017 Uiso 1 calc . .
C37 C 1.21729(16) 0.41677(17) -0.07511(10) 0.0179(5) Uani 1 d . .
C38 C 1.28038(17) 0.38658(19) -0.02922(11) 0.0221(5) Uani 1 d . .
H38 H 1.3017 0.4348 -0.0016 0.027 Uiso 1 calc . .
C39 C 1.3127(2) 0.2854(2) -0.02340(13) 0.0328(7) Uani 1 d . .
H39 H 1.3552 0.265 0.0083 0.039 Uiso 1 calc . .
C40 C 1.2832(2) 0.2151(2) -0.06358(15) 0.0373(8) Uani 1 d . .
H40 H 1.3049 0.1463 -0.0595 0.045 Uiso 1 calc . .
C41 C 1.2219(2) 0.2454(2) -0.10982(14) 0.0356(7) Uani 1 d . .
H41 H 1.2026 0.1975 -0.1378 0.043 Uiso 1 calc . .
C42 C 1.18836(19) 0.3453(2) -0.11568(12) 0.0267(6) Uani 1 d . .
H42 H 1.1456 0.3651 -0.1474 0.032 Uiso 1 calc . .
C1A C 0.9189(3) 0.4286(3) -0.2571(2) 0.068(2) Uiso 0.618(7) d A 1
C2A C 0.8225(3) 0.4267(3) -0.27126(18) 0.0444(14) Uiso 0.618(7) d A 1
H2A H 0.7903 0.3643 -0.2695 0.053 Uiso 0.618(7) calc A 1
C3A C 0.7733(2) 0.5163(4) -0.28799(19) 0.0507(16) Uiso 0.618(7) d A 1
H3A H 0.7074 0.515 -0.2977 0.061 Uiso 0.618(7) calc A 1
C4A C 0.8204(3) 0.6076(3) -0.29051(19) 0.0560(17) Uiso 0.618(7) d A 1
H4A H 0.7868 0.6688 -0.3019 0.067 Uiso 0.618(7) calc A 1
C5A C 0.9168(3) 0.6095(3) -0.2763(2) 0.069(2) Uiso 0.618(7) d A 1
H5A H 0.949 0.6719 -0.278 0.083 Uiso 0.618(7) calc A 1
C6A C 0.9660(2) 0.5199(4) -0.2596(3) 0.079(7) Uiso 0.618(7) d A 1
H6A H 1.0319 0.5212 -0.2499 0.095 Uiso 0.618(7) calc A 1
C7A C 0.9754(9) 0.3406(10) -0.2387(6) 0.124(4) Uiso 0.618(7) d A 1
H7A1 H 1.041 0.3602 -0.2311 0.186 Uiso 0.309(4) calc A 1
H7A2 H 0.9606 0.3141 -0.2065 0.186 Uiso 0.309(4) calc A 1
H7A3 H 0.9633 0.2873 -0.2661 0.186 Uiso 0.309(4) calc A 1
H7A4 H 0.9356 0.2808 -0.238 0.186 Uiso 0.309(4) calc A 1
H7A5 H 1.016 0.327 -0.2627 0.186 Uiso 0.309(4) calc A 1
H7A6 H 1.0132 0.3538 -0.203 0.186 Uiso 0.309(4) calc A 1
C1B C 0.8713(5) 0.5414(5) -0.2760(3) 0.044(2) Uiso 0.382(7) d A 2
C2B C 0.8009(4) 0.4691(6) -0.2808(3) 0.040(2) Uiso 0.382(7) d A 2
H2B H 0.7379 0.4899 -0.2915 0.048 Uiso 0.382(7) calc A 2
C3B C 0.8227(6) 0.3663(6) -0.2700(4) 0.131(7) Uiso 0.382(7) d A 2
H3B H 0.7746 0.3169 -0.2733 0.157 Uiso 0.382(7) calc A 2
C4B C 0.9149(8) 0.3359(5) -0.2544(5) 0.081(4) Uiso 0.382(7) d A 2
H4B H 0.9298 0.2657 -0.247 0.097 Uiso 0.382(7) calc A 2
C5B C 0.9853(5) 0.4082(8) -0.2495(5) 0.105(6) Uiso 0.382(7) d A 2
H5B H 1.0483 0.3873 -0.2388 0.125 Uiso 0.382(7) calc A 2
C6B C 0.9635(4) 0.5109(7) -0.2604(4) 0.073(10) Uiso 0.382(7) d A 2
H6B H 1.0116 0.5603 -0.2571 0.087 Uiso 0.382(7) calc A 2
C7B C 0.8593(10) 0.6472(11) -0.2870(6) 0.074(4) Uiso 0.382(7) d A 2
H7B1 H 0.9201 0.6807 -0.2803 0.111 Uiso 0.191(4) calc A 2
H7B2 H 0.8268 0.6568 -0.3241 0.111 Uiso 0.191(4) calc A 2
H7B3 H 0.8226 0.6776 -0.2641 0.111 Uiso 0.191(4) calc A 2
H7B4 H 0.793 0.6626 -0.2987 0.111 Uiso 0.191(4) calc A 2
H7B5 H 0.8862 0.6866 -0.2549 0.111 Uiso 0.191(4) calc A 2
H7B6 H 0.8904 0.6658 -0.3149 0.111 Uiso 0.191(4) calc A 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 crystal structure contains a poorly resolved, rotationally disordered
 toluene solvate. This was modelled over 2 positions with fixed geometry for
 the aromatic ring (AFIX66) and all carbon atoms refined isotropically. The
 maximum residual electron density is located in this region and may correspond
 to a third (not modelled) orientation of the molecule.

;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se C29 2.023(2) . ?
Se C36 2.036(2) . ?
Se K 3.4239(6) . ?
Se K 3.5264(6) 3_765 ?
K O3 2.8304(16) . ?
K C3 3.129(2) . ?
K C4 3.174(3) . ?
K C2 3.201(2) . ?
K C38 3.231(3) . ?
K C5 3.294(2) . ?
K C1 3.307(2) . ?
K C36 3.333(2) . ?
K C31 3.333(2) 3_765 ?
K C6 3.390(2) . ?
K C32 3.443(3) 3_765 ?
Si1 O1 1.6415(16) . ?
Si1 N1 1.7278(19) . ?
Si1 C14 1.859(2) . ?
Si1 C13 1.864(2) . ?
Si2 O1 1.6445(16) . ?
Si2 N2 1.7289(19) . ?
Si2 C16 1.871(2) . ?
Si2 C15 1.877(2) . ?
Al O2 1.7678(16) . ?
Al O3 1.7935(16) . ?
Al N1 1.8491(19) . ?
Al N2 1.8537(19) . ?
O2 C29 1.364(3) . ?
O3 C36 1.378(3) . ?
N1 C1 1.429(3) . ?
N2 C17 1.441(3) . ?
C1 C2 1.418(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.520(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.95 . ?
C4 C5 1.389(3) . ?
C4 H4 0.95 . ?
C5 C6 1.397(3) . ?
C5 H5 0.95 . ?
C6 C10 1.517(3) . ?
C7 C9 1.525(3) . ?
C7 C8 1.537(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.529(3) . ?
C10 C12 1.532(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C22 1.420(3) . ?
C17 C18 1.424(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.526(3) . ?
C19 C20 1.384(4) . ?
C19 H19 0.95 . ?
C20 C21 1.379(4) . ?
C20 H20 0.95 . ?
C21 C22 1.394(3) . ?
C21 H21 0.95 . ?
C22 C26 1.516(3) . ?
C23 C24 1.526(3) . ?
C23 C25 1.533(3) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C28 1.529(4) . ?
C26 C27 1.532(4) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.515(3) . ?
C29 H29 1 . ?
C30 C35 1.386(3) . ?
C30 C31 1.397(3) . ?
C30 K 3.476(2) 3_765 ?
C31 C32 1.392(3) . ?
C31 K 3.333(2) 3_765 ?
C31 H31 0.95 . ?
C32 C33 1.382(4) . ?
C32 K 3.443(3) 3_765 ?
C32 H32 0.95 . ?
C33 C34 1.383(4) . ?
C33 H33 0.95 . ?
C34 C35 1.390(4) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 C37 1.509(3) . ?
C36 H36 1 . ?
C37 C38 1.388(4) . ?
C37 C42 1.396(4) . ?
C38 C39 1.398(4) . ?
C38 H38 0.95 . ?
C39 C40 1.380(5) . ?
C39 H39 0.95 . ?
C40 C41 1.382(5) . ?
C40 H40 0.95 . ?
C41 C42 1.389(4) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?
C1A C2A 1.39 . ?
C1A C6A 1.39 . ?
C1A C7A 1.433(13) . ?
C2A C3A 1.39 . ?
C2A H2A 0.95 . ?
C3A C4A 1.39 . ?
C3A H3A 0.95 . ?
C4A C5A 1.39 . ?
C4A H4A 0.95 . ?
C5A C6A 1.39 . ?
C5A H5A 0.95 . ?
C6A H6A 0.95 . ?
C7A H7A1 0.98 . ?
C7A H7A2 0.98 . ?
C7A H7A3 0.98 . ?
C7A H7A4 0.98 . ?
C7A H7A5 0.98 . ?
C7A H7A6 0.98 . ?
C1B C2B 1.39 . ?
C1B C6B 1.39 . ?
C1B C7B 1.410(15) . ?
C2B C3B 1.39 . ?
C2B H2B 0.95 . ?
C3B C4B 1.39 . ?
C3B H3B 0.95 . ?
C4B C5B 1.39 . ?
C4B H4B 0.95 . ?
C5B C6B 1.39 . ?
C5B H5B 0.95 . ?
C6B H6B 0.95 . ?
C7B H7B1 0.98 . ?
C7B H7B2 0.98 . ?
C7B H7B3 0.98 . ?
C7B H7B4 0.98 . ?
C7B H7B5 0.98 . ?
C7B H7B6 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
C29 Se C36 92.31(9) . . ?
C29 Se K 108.61(6) . . ?
C36 Se K 70.04(6) . . ?
C29 Se K 94.86(6) . 3_765 ?
C36 Se K 158.67(6) . 3_765 ?
K Se K 88.626(14) . 3_765 ?
O3 K C3 106.44(6) . . ?
O3 K C4 110.61(6) . . ?
C3 K C4 25.34(6) . . ?
O3 K C2 82.60(5) . . ?
C3 K C2 25.52(6) . . ?
C4 K C2 44.82(6) . . ?
O3 K C38 54.74(5) . . ?
C3 K C38 143.75(7) . . ?
C4 K C38 124.86(7) . . ?
C2 K C38 130.99(6) . . ?
O3 K C5 90.56(5) . . ?
C3 K C5 43.55(6) . . ?
C4 K C5 24.71(6) . . ?
C2 K C5 50.87(6) . . ?
C38 K C5 101.75(6) . . ?
O3 K C1 62.57(5) . . ?
C3 K C1 44.36(6) . . ?
C4 K C1 51.67(6) . . ?
C2 K C1 25.10(5) . . ?
C38 K C1 106.04(6) . . ?
C5 K C1 43.31(5) . . ?
O3 K C36 24.11(5) . . ?
C3 K C36 128.20(6) . . ?
C4 K C36 134.67(6) . . ?
C2 K C36 102.97(6) . . ?
C38 K C36 45.27(6) . . ?
C5 K C36 113.42(6) . . ?
C1 K C36 85.83(5) . . ?
O3 K C31 164.55(6) . 3_765 ?
C3 K C31 79.50(6) . 3_765 ?
C4 K C31 68.66(6) . 3_765 ?
C2 K C31 104.84(6) . 3_765 ?
C38 K C31 112.15(6) . 3_765 ?
C5 K C31 84.12(6) . 3_765 ?
C1 K C31 120.08(6) . 3_765 ?
C36 K C31 152.18(6) . 3_765 ?
O3 K C6 67.80(5) . . ?
C3 K C6 50.44(6) . . ?
C4 K C6 43.31(6) . . ?
C2 K C6 43.32(5) . . ?
C38 K C6 93.79(6) . . ?
C5 K C6 24.08(5) . . ?
C1 K C6 24.44(5) . . ?
C36 K C6 91.59(5) . . ?
C31 K C6 108.14(6) 3_765 . ?
O3 K Se 53.01(3) . . ?
C3 K Se 125.59(5) . . ?
C4 K Se 148.43(5) . . ?
C2 K Se 103.64(4) . . ?
C38 K Se 71.25(5) . . ?
C5 K Se 140.57(4) . . ?
C1 K Se 99.88(4) . . ?
C36 K Se 35.03(4) . . ?
C31 K Se 135.01(4) 3_765 . ?
C6 K Se 116.50(4) . . ?
O3 K C32 141.20(6) . 3_765 ?
C3 K C32 84.41(7) . 3_765 ?
C4 K C32 65.04(6) . 3_765 ?
C2 K C32 108.86(6) . 3_765 ?
C38 K C32 94.48(7) . 3_765 ?
C5 K C32 71.65(6) . 3_765 ?
C1 K C32 114.08(6) . 3_765 ?
C36 K C32 139.63(6) . 3_765 ?
C31 K C32 23.64(6) 3_765 3_765 ?
C6 K C32 94.80(6) . 3_765 ?
Se K C32 145.79(5) . 3_765 ?
O1 Si1 N1 107.74(9) . . ?
O1 Si1 C14 108.09(10) . . ?
N1 Si1 C14 112.25(10) . . ?
O1 Si1 C13 104.54(10) . . ?
N1 Si1 C13 112.46(10) . . ?
C14 Si1 C13 111.29(11) . . ?
O1 Si2 N2 106.81(9) . . ?
O1 Si2 C16 108.93(10) . . ?
N2 Si2 C16 113.04(10) . . ?
O1 Si2 C15 105.64(10) . . ?
N2 Si2 C15 115.74(10) . . ?
C16 Si2 C15 106.32(11) . . ?
O2 Al O3 101.15(7) . . ?
O2 Al N1 110.57(8) . . ?
O3 Al N1 108.77(8) . . ?
O2 Al N2 112.46(8) . . ?
O3 Al N2 115.62(8) . . ?
N1 Al N2 108.11(8) . . ?
O2 Al K 84.00(5) . . ?
O3 Al K 40.03(5) . . ?
N1 Al K 81.68(6) . . ?
N2 Al K 154.84(6) . . ?
Si1 O1 Si2 133.26(10) . . ?
C29 O2 Al 127.89(14) . . ?
C36 O3 Al 117.83(14) . . ?
C36 O3 K 98.84(12) . . ?
Al O3 K 115.92(7) . . ?
C1 N1 Si1 122.50(14) . . ?
C1 N1 Al 118.57(14) . . ?
Si1 N1 Al 118.61(10) . . ?
C17 N2 Si2 118.43(14) . . ?
C17 N2 Al 121.20(14) . . ?
Si2 N2 Al 120.37(10) . . ?
C2 C1 C6 118.52(19) . . ?
C2 C1 N1 121.39(19) . . ?
C6 C1 N1 120.08(19) . . ?
C2 C1 K 73.26(12) . . ?
C6 C1 K 81.04(13) . . ?
N1 C1 K 114.94(13) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 118.4(2) . . ?
C1 C2 C7 122.0(2) . . ?
C3 C2 K 74.34(14) . . ?
C1 C2 K 81.64(13) . . ?
C7 C2 K 117.23(14) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 K 79.18(15) . . ?
C2 C3 K 80.14(14) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
K C3 H3 111.6 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 K 75.47(14) . . ?
C5 C4 K 82.45(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
K C4 H4 112.1 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 K 72.84(14) . . ?
C6 C5 K 81.83(13) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
K C5 H5 116.6 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C10 118.6(2) . . ?
C1 C6 C10 121.70(19) . . ?
C5 C6 K 74.09(13) . . ?
C1 C6 K 74.52(12) . . ?
C10 C6 K 125.12(14) . . ?
C2 C7 C9 112.7(2) . . ?
C2 C7 C8 109.5(2) . . ?
C9 C7 C8 110.0(2) . . ?
C2 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 113.00(19) . . ?
C6 C10 C12 110.63(19) . . ?
C11 C10 C12 110.23(19) . . ?
C6 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
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 118.91(19) . . ?
C22 C17 N2 120.47(19) . . ?
C18 C17 N2 120.59(19) . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 C23 118.8(2) . . ?
C17 C18 C23 122.34(19) . . ?
C20 C19 C18 122.1(2) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 119.3(2) . . ?
C21 C22 C26 117.7(2) . . ?
C17 C22 C26 122.9(2) . . ?
C18 C23 C24 112.22(19) . . ?
C18 C23 C25 112.97(19) . . ?
C24 C23 C25 109.1(2) . . ?
C18 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
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 111.0(2) . . ?
C22 C26 C27 112.3(2) . . ?
C28 C26 C27 108.4(2) . . ?
C22 C26 H26 108.3 . . ?
C28 C26 H26 108.3 . . ?
C27 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 . . ?
O2 C29 C30 113.51(18) . . ?
O2 C29 Se 111.72(14) . . ?
C30 C29 Se 105.21(14) . . ?
O2 C29 H29 108.8 . . ?
C30 C29 H29 108.8 . . ?
Se C29 H29 108.8 . . ?
C35 C30 C31 119.2(2) . . ?
C35 C30 C29 120.3(2) . . ?
C31 C30 C29 120.5(2) . . ?
C35 C30 K 89.38(15) . 3_765 ?
C31 C30 K 72.46(13) . 3_765 ?
C29 C30 K 108.58(13) . 3_765 ?
C32 C31 C30 120.0(2) . . ?
C32 C31 K 82.61(15) . 3_765 ?
C30 C31 K 83.98(13) . 3_765 ?
C32 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
K C31 H31 103.5 3_765 . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 K 89.02(17) . 3_765 ?
C31 C32 K 73.75(14) . 3_765 ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
K C32 H32 107.4 3_765 . ?
C32 C33 C34 119.6(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 120.4(2) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
O3 C36 C37 114.40(19) . . ?
O3 C36 Se 111.21(14) . . ?
C37 C36 Se 106.19(14) . . ?
O3 C36 K 57.05(10) . . ?
C37 C36 K 85.08(13) . . ?
Se C36 K 74.92(7) . . ?
O3 C36 H36 108.3 . . ?
C37 C36 H36 108.3 . . ?
Se C36 H36 108.3 . . ?
K C36 H36 164.1 . . ?
C38 C37 C42 119.0(2) . . ?
C38 C37 C36 121.5(2) . . ?
C42 C37 C36 119.5(2) . . ?
C38 C37 K 65.90(14) . . ?
C42 C37 K 141.47(16) . . ?
C36 C37 K 69.78(12) . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 K 91.02(14) . . ?
C39 C38 K 127.47(18) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
K C38 H38 51 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.6(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C2A C1A C6A 120 . . ?
C2A C1A C7A 124.0(7) . . ?
C6A C1A C7A 116.0(7) . . ?
C3A C2A C1A 120 . . ?
C3A C2A H2A 120 . . ?
C1A C2A H2A 120 . . ?
C2A C3A C4A 120 . . ?
C2A C3A H3A 120 . . ?
C4A C3A H3A 120 . . ?
C5A C4A C3A 120 . . ?
C5A C4A H4A 120 . . ?
C3A C4A H4A 120 . . ?
C4A C5A C6A 120 . . ?
C4A C5A H5A 120 . . ?
C6A C5A H5A 120 . . ?
C5A C6A C1A 120 . . ?
C5A C6A H6A 120 . . ?
C1A C6A H6A 120 . . ?
C1A C7A H7A1 109.5 . . ?
C1A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C1A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C1A C7A H7A4 109.5 . . ?
H7A1 C7A H7A4 141.1 . . ?
H7A2 C7A H7A4 56.3 . . ?
H7A3 C7A H7A4 56.3 . . ?
C1A C7A H7A5 109.5 . . ?
H7A1 C7A H7A5 56.3 . . ?
H7A2 C7A H7A5 141.1 . . ?
H7A3 C7A H7A5 56.3 . . ?
H7A4 C7A H7A5 109.5 . . ?
C1A C7A H7A6 109.5 . . ?
H7A1 C7A H7A6 56.3 . . ?
H7A2 C7A H7A6 56.3 . . ?
H7A3 C7A H7A6 141.1 . . ?
H7A4 C7A H7A6 109.5 . . ?
H7A5 C7A H7A6 109.5 . . ?
C2B C1B C6B 120 . . ?
C2B C1B C7B 126.0(8) . . ?
C6B C1B C7B 114.0(8) . . ?
C1B C2B C3B 120 . . ?
C1B C2B H2B 120 . . ?
C3B C2B H2B 120 . . ?
C4B C3B C2B 120 . . ?
C4B C3B H3B 120 . . ?
C2B C3B H3B 120 . . ?
C3B C4B C5B 120 . . ?
C3B C4B H4B 120 . . ?
C5B C4B H4B 120 . . ?
C6B C5B C4B 120 . . ?
C6B C5B H5B 120 . . ?
C4B C5B H5B 120 . . ?
C5B C6B C1B 120 . . ?
C5B C6B H6B 120 . . ?
C1B C6B H6B 120 . . ?
C1B C7B H7B1 109.5 . . ?
C1B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C1B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C1B C7B H7B4 109.5 . . ?
H7B1 C7B H7B4 141.1 . . ?
H7B2 C7B H7B4 56.3 . . ?
H7B3 C7B H7B4 56.3 . . ?
C1B C7B H7B5 109.5 . . ?
H7B1 C7B H7B5 56.3 . . ?
H7B2 C7B H7B5 141.1 . . ?
H7B3 C7B H7B5 56.3 . . ?
H7B4 C7B H7B5 109.5 . . ?
C1B C7B H7B6 109.5 . . ?
H7B1 C7B H7B6 56.3 . . ?
H7B2 C7B H7B6 56.3 . . ?
H7B3 C7B H7B6 141.1 . . ?
H7B4 C7B H7B6 109.5 . . ?
H7B5 C7B H7B6 109.5 . . ?

