# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1406406'
_audit_update_record             
;
2015-06-12 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H90 Al2 N4'
_chemical_formula_sum            'C68 H90 Al2 N4'
_chemical_formula_weight         1017.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   20.4820(17)
_cell_length_b                   16.1560(7)
_cell_length_c                   20.007(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.305(10)
_cell_angle_gamma                90
_cell_volume                     6285.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    55951
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    0.087
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.166
0 -1 -1 0.188
1 0 0 0.087
0 -1 1 0.101
-1 0 0 0.116
0 1 -1 0.126
0 0 1 0.168
0 0 -1 0.197


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55909
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         27.33
_reflns_number_total             13917
_reflns_number_gt                9293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0256P)²+6.9556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13917
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1469
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.32536(3) 0.07833(4) 0.26638(4) 0.01907(15) Uani 1 1 d . . .
Al2 Al 0.15066(3) 0.28061(4) 0.18895(3) 0.01806(15) Uani 1 1 d . . .
N4 N 0.11125(9) 0.33748(12) 0.10010(10) 0.0186(4) Uani 1 1 d . . .
N3 N 0.14539(10) 0.40034(12) 0.20211(10) 0.0201(4) Uani 1 1 d . . .
N1 N 0.41562(9) 0.06432(12) 0.25599(10) 0.0198(4) Uani 1 1 d . . .
C7 C 0.53080(12) 0.10452(15) 0.33256(12) 0.0231(5) Uani 1 1 d . . .
C2 C 0.47982(11) 0.10497(14) 0.26667(12) 0.0201(5) Uani 1 1 d . . .
C55 C 0.25075(11) 0.14776(14) 0.20441(12) 0.0199(5) Uani 1 1 d . . .
C28 C 0.11257(11) 0.40913(14) 0.13352(12) 0.0194(5) Uani 1 1 d . . .
N2 N 0.33584(10) -0.03095(12) 0.22662(10) 0.0214(4) Uani 1 1 d . . .
C14 C 0.30060(12) -0.10348(14) 0.19434(13) 0.0242(5) Uani 1 1 d . . .
C1 C 0.40188(11) -0.01420(14) 0.23520(12) 0.0195(5) Uani 1 1 d . . .
C56 C 0.24287(12) 0.22784(14) 0.22254(12) 0.0204(5) Uani 1 1 d . . .
C41 C 0.07832(12) 0.32940(14) 0.02570(12) 0.0196(5) Uani 1 1 d . . .
C54 C 0.08327(11) 0.21733(14) 0.22103(12) 0.0203(5) Uani 1 1 d . . .
H54A H 0.0430 0.2505 0.2152 0.024 Uiso 1 1 d R . .
H54B H 0.1033 0.2032 0.2698 0.024 Uiso 1 1 d R . .
H54C H 0.0708 0.1676 0.1937 0.024 Uiso 1 1 d R . .
C27 C 0.33077(12) 0.07379(15) 0.36640(12) 0.0238(5) Uani 1 1 d . . .
H27A H 0.3608 0.0295 0.3891 0.029 Uiso 1 1 d R . .
H27B H 0.2857 0.0643 0.3701 0.029 Uiso 1 1 d R . .
H27C H 0.3485 0.1253 0.3888 0.029 Uiso 1 1 d R . .
C63 C 0.29973(12) 0.26368(14) 0.28063(12) 0.0209(5) Uani 1 1 d . . .
C53 C 0.07919(13) 0.48725(15) 0.09940(13) 0.0271(5) Uani 1 1 d . . .
H53A H 0.0782 0.4880 0.0511 0.033 Uiso 1 1 d R . .
H53B H 0.1049 0.5339 0.1237 0.033 Uiso 1 1 d R . .
H53C H 0.0330 0.4900 0.1015 0.033 Uiso 1 1 d R . .
C35 C 0.03079(13) 0.43888(15) 0.25557(14) 0.0293(6) Uani 1 1 d . . .
H35 H 0.0322 0.3986 0.2194 0.035 Uiso 1 1 d R . .
C62 C 0.17015(13) 0.15119(15) 0.08046(13) 0.0261(5) Uani 1 1 d . . .
H62 H 0.1878 0.2028 0.0748 0.031 Uiso 1 1 d R . .
C58 C 0.16750(13) 0.03272(15) 0.15102(14) 0.0272(5) Uani 1 1 d . . .
H58 H 0.1834 0.0039 0.1933 0.033 Uiso 1 1 d R . .
C15 C 0.26700(12) -0.15213(15) 0.23285(15) 0.0288(6) Uani 1 1 d . . .
C44 C 0.01428(15) 0.31453(17) -0.11817(13) 0.0337(6) Uani 1 1 d . . .
H44 H -0.0073 0.3107 -0.1665 0.040 Uiso 1 1 d R . .
C42 C 0.11540(13) 0.34742(15) -0.02091(13) 0.0252(5) Uani 1 1 d . . .
C47 C 0.19036(13) 0.37380(18) 0.00395(15) 0.0343(6) Uani 1 1 d . . .
H47 H 0.2067 0.3717 0.0555 0.041 Uiso 1 1 d R . .
C3 C 0.48858(12) 0.15123(15) 0.21018(13) 0.0239(5) Uani 1 1 d . . .
C19 C 0.29418(13) -0.12310(16) 0.12424(14) 0.0295(6) Uani 1 1 d . . .
C57 C 0.19555(12) 0.11044(14) 0.14505(12) 0.0207(5) Uani 1 1 d . . .
C29 C 0.15208(13) 0.46815(14) 0.24983(12) 0.0235(5) Uani 1 1 d . . .
C60 C 0.09259(14) 0.03983(19) 0.03177(15) 0.0382(7) Uani 1 1 d . . .
H60 H 0.0588 0.0161 -0.0059 0.046 Uiso 1 1 d R . .
C46 C 0.01006(12) 0.30166(15) 0.00059(13) 0.0240(5) Uani 1 1 d . . .
C8 C 0.43617(14) 0.14973(17) 0.13706(13) 0.0313(6) Uani 1 1 d . . .
H8 H 0.3935 0.1257 0.1408 0.038 Uiso 1 1 d R . .
C45 C -0.02126(14) 0.29492(17) -0.07179(13) 0.0309(6) Uani 1 1 d . . .
H45 H -0.0667 0.2773 -0.0893 0.037 Uiso 1 1 d R . .
C50 C -0.03026(13) 0.27909(19) 0.05000(14) 0.0350(6) Uani 1 1 d . . .
H50 H 0.0018 0.2804 0.0981 0.042 Uiso 1 1 d R . .
C64 C 0.28789(13) 0.30015(15) 0.33938(13) 0.0273(5) Uani 1 1 d . . .
H64 H 0.2430 0.3066 0.3400 0.033 Uiso 1 1 d R . .
C67 C 0.42189(14) 0.28632(17) 0.33770(15) 0.0343(6) Uani 1 1 d . . .
H67 H 0.4668 0.2828 0.3366 0.041 Uiso 1 1 d R . .
C4 C 0.54822(13) 0.19766(15) 0.22233(14) 0.0289(6) Uani 1 1 d . . .
H4 H 0.5543 0.2292 0.1859 0.035 Uiso 1 1 d R . .
C5 C 0.59838(13) 0.19882(16) 0.28720(15) 0.0304(6) Uani 1 1 d . . .
H5 H 0.6380 0.2303 0.2941 0.036 Uiso 1 1 d R . .
C26 C 0.45452(12) -0.07456(15) 0.22844(14) 0.0272(5) Uani 1 1 d . . .
H26A H 0.4834 -0.0906 0.2744 0.033 Uiso 1 1 d R . .
H26B H 0.4820 -0.0494 0.2030 0.033 Uiso 1 1 d R . .
H26C H 0.4319 -0.1226 0.2034 0.033 Uiso 1 1 d R . .
C23 C 0.32463(14) -0.07075(17) 0.07798(14) 0.0341(6) Uani 1 1 d . . .
H23 H 0.3561 -0.0307 0.1085 0.041 Uiso 1 1 d R . .
C43 C 0.08173(15) 0.33965(17) -0.09259(13) 0.0315(6) Uani 1 1 d . . .
H43 H 0.1055 0.3517 -0.1241 0.038 Uiso 1 1 d R . .
C18 C 0.25521(14) -0.19194(17) 0.09420(16) 0.0385(7) Uani 1 1 d . . .
H18 H 0.2509 -0.2060 0.0479 0.046 Uiso 1 1 d R . .
C30 C 0.09701(14) 0.48870(15) 0.27438(13) 0.0280(5) Uani 1 1 d . . .
C68 C 0.36801(13) 0.25903(15) 0.28090(13) 0.0263(5) Uani 1 1 d . . .
H68 H 0.3775 0.2371 0.2420 0.032 Uiso 1 1 d R . .
C6 C 0.58947(12) 0.15247(16) 0.34153(14) 0.0289(6) Uani 1 1 d . . .
H6 H 0.6233 0.1535 0.3852 0.035 Uiso 1 1 d R . .
C65 C 0.34164(15) 0.32649(18) 0.39628(14) 0.0369(7) Uani 1 1 d . . .
H65 H 0.3327 0.3495 0.4351 0.044 Uiso 1 1 d R . .
C66 C 0.40896(15) 0.31908(18) 0.39607(15) 0.0405(7) Uani 1 1 d . . .
H66 H 0.4451 0.3359 0.4349 0.049 Uiso 1 1 d R . .
C33 C 0.21906(16) 0.57926(18) 0.31691(15) 0.0418(7) Uani 1 1 d . . .
H33 H 0.2598 0.6092 0.3323 0.050 Uiso 1 1 d R . .
C59 C 0.11646(14) -0.00193(17) 0.09512(16) 0.0352(6) Uani 1 1 d . . .
H59 H 0.0982 -0.0533 0.1003 0.042 Uiso 1 1 d R . .
C48 C 0.19854(15) 0.46303(19) -0.01878(17) 0.0418(7) Uani 1 1 d . . .
H48A H 0.1807 0.4670 -0.0691 0.050 Uiso 1 1 d R . .
H48B H 0.2464 0.4778 -0.0034 0.050 Uiso 1 1 d R . .
H48C H 0.1736 0.5000 0.0020 0.050 Uiso 1 1 d R . .
C34 C 0.21419(14) 0.51215(16) 0.27145(14) 0.0303(6) Uani 1 1 d . . .
C61 C 0.11897(14) 0.11639(18) 0.02441(14) 0.0344(6) Uani 1 1 d . . .
H61 H 0.1026 0.1448 -0.0180 0.041 Uiso 1 1 d R . .
C31 C 0.10496(17) 0.55680(18) 0.31917(16) 0.0421(7) Uani 1 1 d . . .
H31 H 0.0689 0.5719 0.3356 0.051 Uiso 1 1 d R . .
C20 C 0.27441(15) -0.13076(17) 0.30824(16) 0.0371(7) Uani 1 1 d . . .
H20 H 0.2774 -0.0703 0.3122 0.045 Uiso 1 1 d R . .
C16 C 0.22868(13) -0.21945(17) 0.19991(17) 0.0381(7) Uani 1 1 d . . .
H16 H 0.2062 -0.2516 0.2244 0.046 Uiso 1 1 d R . .
C9 C 0.41948(17) 0.2353(2) 0.10415(16) 0.0477(8) Uani 1 1 d . . .
H9A H 0.4067 0.2715 0.1360 0.057 Uiso 1 1 d R . .
H9B H 0.3821 0.2312 0.0609 0.057 Uiso 1 1 d R . .
H9C H 0.4593 0.2572 0.0947 0.057 Uiso 1 1 d R . .
C11 C 0.52416(13) 0.05404(17) 0.39430(13) 0.0298(6) Uani 1 1 d . . .
H11 H 0.4804 0.0240 0.3784 0.036 Uiso 1 1 d R . .
C32 C 0.16438(19) 0.60142(19) 0.33945(17) 0.0493(8) Uani 1 1 d . . .
H32 H 0.1681 0.6473 0.3685 0.059 Uiso 1 1 d R . .
C52 C -0.05972(16) 0.1921(2) 0.03640(19) 0.0511(9) Uani 1 1 d . . .
H52A H -0.0939 0.1899 -0.0092 0.061 Uiso 1 1 d R . .
H52B H -0.0803 0.1780 0.0719 0.061 Uiso 1 1 d R . .
H52C H -0.0236 0.1535 0.0381 0.061 Uiso 1 1 d R . .
C40 C 0.26549(16) 0.5281(2) 0.17363(18) 0.0467(8) Uani 1 1 d . . .
H40A H 0.2239 0.5085 0.1398 0.056 Uiso 1 1 d R . .
H40B H 0.3041 0.5130 0.1587 0.056 Uiso 1 1 d R . .
H40C H 0.2636 0.5873 0.1772 0.056 Uiso 1 1 d R . .
C12 C 0.52287(17) 0.1099(2) 0.45541(15) 0.0470(8) Uani 1 1 d . . .
H12A H 0.5645 0.1418 0.4706 0.056 Uiso 1 1 d R . .
H12B H 0.5191 0.0766 0.4938 0.056 Uiso 1 1 d R . .
H12C H 0.4841 0.1466 0.4402 0.056 Uiso 1 1 d R . .
C13 C 0.58194(15) -0.0098(2) 0.41853(17) 0.0457(8) Uani 1 1 d . . .
H13A H 0.5834 -0.0427 0.3790 0.055 Uiso 1 1 d R . .
H13B H 0.5736 -0.0450 0.4537 0.055 Uiso 1 1 d R . .
H13C H 0.6251 0.0182 0.4380 0.055 Uiso 1 1 d R . .
C38 C 0.27326(14) 0.48920(18) 0.24508(17) 0.0397(7) Uani 1 1 d . . .
H38 H 0.2720 0.4290 0.2387 0.048 Uiso 1 1 d R . .
C49 C 0.23542(16) 0.3162(2) -0.02355(19) 0.0521(9) Uani 1 1 d . . .
H49A H 0.2288 0.2601 -0.0112 0.062 Uiso 1 1 d R . .
H49B H 0.2828 0.3313 -0.0028 0.062 Uiso 1 1 d R . .
H49C H 0.2229 0.3210 -0.0738 0.062 Uiso 1 1 d R . .
C24 C 0.26798(17) -0.0223(2) 0.02399(16) 0.0484(8) Uani 1 1 d . . .
H24A H 0.2354 -0.0601 -0.0055 0.058 Uiso 1 1 d R . .
H24B H 0.2878 0.0109 -0.0044 0.058 Uiso 1 1 d R . .
H24C H 0.2451 0.0130 0.0482 0.058 Uiso 1 1 d R . .
C25 C 0.36607(18) -0.1225(2) 0.04154(19) 0.0535(9) Uani 1 1 d . . .
H25A H 0.3987 -0.1560 0.0758 0.064 Uiso 1 1 d R . .
H25B H 0.3901 -0.0865 0.0191 0.064 Uiso 1 1 d R . .
H25C H 0.3355 -0.1576 0.0069 0.064 Uiso 1 1 d R . .
C37 C 0.02630(18) 0.3904(2) 0.31945(17) 0.0472(8) Uani 1 1 d . . .
H37A H 0.0654 0.3544 0.3359 0.057 Uiso 1 1 d R . .
H37B H -0.0151 0.3581 0.3064 0.057 Uiso 1 1 d R . .
H37C H 0.0257 0.4283 0.3562 0.057 Uiso 1 1 d R . .
C17 C 0.22288(14) -0.24007(18) 0.13148(18) 0.0450(8) Uani 1 1 d . . .
H17 H 0.1973 -0.2860 0.1103 0.054 Uiso 1 1 d R . .
C10 C 0.46226(17) 0.09395(19) 0.08870(15) 0.0437(7) Uani 1 1 d . . .
H10A H 0.5035 0.1172 0.0835 0.052 Uiso 1 1 d R . .
H10B H 0.4278 0.0901 0.0434 0.052 Uiso 1 1 d R . .
H10C H 0.4718 0.0397 0.1091 0.052 Uiso 1 1 d R . .
C39 C 0.34393(16) 0.5112(2) 0.2962(2) 0.0605(10) Uani 1 1 d . . .
H39A H 0.3500 0.5702 0.2976 0.073 Uiso 1 1 d R . .
H39B H 0.3791 0.4856 0.2810 0.073 Uiso 1 1 d R . .
H39C H 0.3470 0.4915 0.3424 0.073 Uiso 1 1 d R . .
C51 C -0.08705(16) 0.3419(2) 0.04624(17) 0.0468(8) Uani 1 1 d . . .
H51A H -0.0673 0.3962 0.0563 0.056 Uiso 1 1 d R . .
H51B H -0.1096 0.3278 0.0801 0.056 Uiso 1 1 d R . .
H51C H -0.1200 0.3414 -0.0001 0.056 Uiso 1 1 d R . .
C36 C -0.03300(16) 0.4918(2) 0.22548(19) 0.0486(8) Uani 1 1 d . . .
H36A H -0.0371 0.5300 0.2607 0.058 Uiso 1 1 d R . .
H36B H -0.0730 0.4570 0.2111 0.058 Uiso 1 1 d R . .
H36C H -0.0292 0.5220 0.1856 0.058 Uiso 1 1 d R . .
C21 C 0.2126(2) -0.1570(2) 0.3306(2) 0.0677(11) Uani 1 1 d . . .
H21A H 0.1708 -0.1422 0.2946 0.081 Uiso 1 1 d R . .
H21B H 0.2144 -0.1296 0.3737 0.081 Uiso 1 1 d R . .
H21C H 0.2139 -0.2158 0.3376 0.081 Uiso 1 1 d R . .
C22 C 0.33969(19) -0.1645(3) 0.35729(18) 0.0630(10) Uani 1 1 d . . .
H22A H 0.3388 -0.2239 0.3548 0.076 Uiso 1 1 d R . .
H22B H 0.3445 -0.1474 0.4045 0.076 Uiso 1 1 d R . .
H22C H 0.3778 -0.1440 0.3440 0.076 Uiso 1 1 d R . .


_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
Al1 N1 1.9374(19) . ?
Al1 C27 1.971(2) . ?
Al1 N2 1.976(2) . ?
Al1 C55 1.985(2) . ?
Al1 C1 2.386(2) . ?
Al2 N4 1.9376(19) . ?
Al2 N3 1.960(2) . ?
Al2 C54 1.980(2) . ?
Al2 C56 1.987(2) . ?
Al2 C28 2.368(2) . ?
N4 C28 1.333(3) . ?
N4 C41 1.434(3) . ?
N3 C28 1.332(3) . ?
N3 C29 1.431(3) . ?
N1 C1 1.337(3) . ?
N1 C2 1.425(3) . ?
C7 C6 1.393(3) . ?
C7 C2 1.401(3) . ?
C7 C11 1.522(3) . ?
C2 C3 1.413(3) . ?
C55 C56 1.367(3) . ?
C55 C57 1.486(3) . ?
C28 C53 1.494(3) . ?
N2 C1 1.337(3) . ?
N2 C14 1.421(3) . ?
C14 C19 1.403(4) . ?
C14 C15 1.421(3) . ?
C1 C26 1.491(3) . ?
C56 C63 1.480(3) . ?
C41 C46 1.402(3) . ?
C41 C42 1.406(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9599 . ?
C27 H27A 0.9601 . ?
C27 H27B 0.9601 . ?
C27 H27C 0.9599 . ?
C63 C68 1.399(3) . ?
C63 C64 1.402(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9599 . ?
C53 H53C 0.9599 . ?
C35 C36 1.519(4) . ?
C35 C30 1.519(4) . ?
C35 C37 1.526(4) . ?
C35 H35 0.9801 . ?
C62 C61 1.391(4) . ?
C62 C57 1.397(3) . ?
C62 H62 0.9300 . ?
C58 C59 1.387(4) . ?
C58 C57 1.402(3) . ?
C58 H58 0.9301 . ?
C15 C16 1.381(4) . ?
C15 C20 1.508(4) . ?
C44 C43 1.375(4) . ?
C44 C45 1.384(4) . ?
C44 H44 0.9301 . ?
C42 C43 1.388(4) . ?
C42 C47 1.519(4) . ?
C47 C49 1.530(4) . ?
C47 C48 1.537(4) . ?
C47 H47 0.9800 . ?
C3 C4 1.388(3) . ?
C3 C8 1.519(3) . ?
C19 C18 1.391(4) . ?
C19 C23 1.524(4) . ?
C29 C34 1.402(4) . ?
C29 C30 1.404(3) . ?
C60 C61 1.376(4) . ?
C60 C59 1.382(4) . ?
C60 H60 0.9299 . ?
C46 C45 1.392(3) . ?
C46 C50 1.518(3) . ?
C8 C9 1.524(4) . ?
C8 C10 1.536(4) . ?
C8 H8 0.9801 . ?
C45 H45 0.9300 . ?
C50 C52 1.520(4) . ?
C50 C51 1.528(4) . ?
C50 H50 0.9800 . ?
C64 C65 1.379(4) . ?
C64 H64 0.9299 . ?
C67 C66 1.381(4) . ?
C67 C68 1.384(4) . ?
C67 H67 0.9299 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C26 H26A 0.9601 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C23 C24 1.530(4) . ?
C23 C25 1.530(4) . ?
C23 H23 0.9799 . ?
C43 H43 0.9300 . ?
C18 C17 1.382(4) . ?
C18 H18 0.9301 . ?
C30 C31 1.396(4) . ?
C68 H68 0.9300 . ?
C6 H6 0.9300 . ?
C65 C66 1.385(4) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C33 C32 1.380(4) . ?
C33 C34 1.398(4) . ?
C33 H33 0.9299 . ?
C59 H59 0.9299 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9599 . ?
C34 C38 1.510(4) . ?
C61 H61 0.9300 . ?
C31 C32 1.362(4) . ?
C31 H31 0.9299 . ?
C20 C22 1.491(4) . ?
C20 C21 1.529(4) . ?
C20 H20 0.9800 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9301 . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9600 . ?
C11 C12 1.527(4) . ?
C11 C13 1.529(4) . ?
C11 H11 0.9799 . ?
C32 H32 0.9301 . ?
C52 H52A 0.9601 . ?
C52 H52B 0.9599 . ?
C52 H52C 0.9601 . ?
C40 C38 1.524(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9602 . ?
C40 H40C 0.9601 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9601 . ?
C13 H13C 0.9600 . ?
C38 C39 1.529(4) . ?
C38 H38 0.9800 . ?
C49 H49A 0.9601 . ?
C49 H49B 0.9599 . ?
C49 H49C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9599 . ?
C37 H37A 0.9601 . ?
C37 H37B 0.9601 . ?
C37 H37C 0.9600 . ?
C17 H17 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9601 . ?
C39 H39A 0.9599 . ?
C39 H39B 0.9599 . ?
C39 H39C 0.9600 . ?
C51 H51A 0.9599 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9601 . ?
C36 H36A 0.9599 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9601 . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9599 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9599 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
N1 Al1 C27 110.69(9) . . ?
N1 Al1 N2 67.93(8) . . ?
C27 Al1 N2 113.40(10) . . ?
N1 Al1 C55 124.92(9) . . ?
C27 Al1 C55 116.23(10) . . ?
N2 Al1 C55 114.40(9) . . ?
N1 Al1 C1 34.06(8) . . ?
C27 Al1 C1 114.21(9) . . ?
N2 Al1 C1 34.06(8) . . ?
C55 Al1 C1 129.10(9) . . ?
N4 Al2 N3 68.32(8) . . ?
N4 Al2 C54 114.22(9) . . ?
N3 Al2 C54 113.13(9) . . ?
N4 Al2 C56 126.27(9) . . ?
N3 Al2 C56 117.69(9) . . ?
C54 Al2 C56 110.74(10) . . ?
N4 Al2 C28 34.25(8) . . ?
N3 Al2 C28 34.25(8) . . ?
C54 Al2 C28 116.36(9) . . ?
C56 Al2 C28 132.30(9) . . ?
C28 N4 C41 121.91(19) . . ?
C28 N4 Al2 90.84(14) . . ?
C41 N4 Al2 146.47(15) . . ?
C28 N3 C29 121.13(19) . . ?
C28 N3 Al2 89.89(14) . . ?
C29 N3 Al2 147.93(16) . . ?
C1 N1 C2 125.32(19) . . ?
C1 N1 Al1 91.70(14) . . ?
C2 N1 Al1 142.84(15) . . ?
C6 C7 C2 118.4(2) . . ?
C6 C7 C11 119.1(2) . . ?
C2 C7 C11 122.4(2) . . ?
C7 C2 C3 120.7(2) . . ?
C7 C2 N1 121.2(2) . . ?
C3 C2 N1 117.8(2) . . ?
C56 C55 C57 118.2(2) . . ?
C56 C55 Al1 120.06(18) . . ?
C57 C55 Al1 120.87(16) . . ?
N3 C28 N4 110.4(2) . . ?
N3 C28 C53 124.8(2) . . ?
N4 C28 C53 124.8(2) . . ?
N3 C28 Al2 55.86(12) . . ?
N4 C28 Al2 54.91(11) . . ?
C53 C28 Al2 172.20(17) . . ?
C1 N2 C14 125.07(19) . . ?
C1 N2 Al1 90.06(14) . . ?
C14 N2 Al1 144.70(15) . . ?
C19 C14 C15 120.5(2) . . ?
C19 C14 N2 121.0(2) . . ?
C15 C14 N2 118.2(2) . . ?
N2 C1 N1 109.73(19) . . ?
N2 C1 C26 126.0(2) . . ?
N1 C1 C26 124.1(2) . . ?
N2 C1 Al1 55.88(11) . . ?
N1 C1 Al1 54.24(11) . . ?
C26 C1 Al1 170.54(17) . . ?
C55 C56 C63 116.7(2) . . ?
C55 C56 Al2 119.69(18) . . ?
C63 C56 Al2 121.83(16) . . ?
C46 C41 C42 120.9(2) . . ?
C46 C41 N4 119.47(19) . . ?
C42 C41 N4 119.6(2) . . ?
Al2 C54 H54A 109.4 . . ?
Al2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Al2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Al1 C27 H27A 109.4 . . ?
Al1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C68 C63 C64 117.1(2) . . ?
C68 C63 C56 121.4(2) . . ?
C64 C63 C56 121.5(2) . . ?
C28 C53 H53A 109.4 . . ?
C28 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C28 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C36 C35 C30 113.0(2) . . ?
C36 C35 C37 110.5(2) . . ?
C30 C35 C37 110.4(2) . . ?
C36 C35 H35 107.6 . . ?
C30 C35 H35 107.7 . . ?
C37 C35 H35 107.6 . . ?
C61 C62 C57 121.5(2) . . ?
C61 C62 H62 119.2 . . ?
C57 C62 H62 119.3 . . ?
C59 C58 C57 121.2(2) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.3 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 C20 121.4(2) . . ?
C14 C15 C20 120.1(2) . . ?
C43 C44 C45 119.8(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.2 . . ?
C43 C42 C41 118.0(2) . . ?
C43 C42 C47 119.1(2) . . ?
C41 C42 C47 122.8(2) . . ?
C42 C47 C49 111.9(3) . . ?
C42 C47 C48 111.1(2) . . ?
C49 C47 C48 109.3(2) . . ?
C42 C47 H47 108.2 . . ?
C49 C47 H47 108.2 . . ?
C48 C47 H47 108.1 . . ?
C4 C3 C2 118.1(2) . . ?
C4 C3 C8 119.6(2) . . ?
C2 C3 C8 122.2(2) . . ?
C18 C19 C14 118.3(3) . . ?
C18 C19 C23 118.0(3) . . ?
C14 C19 C23 123.6(2) . . ?
C62 C57 C58 117.2(2) . . ?
C62 C57 C55 121.1(2) . . ?
C58 C57 C55 121.7(2) . . ?
C34 C29 C30 121.5(2) . . ?
C34 C29 N3 118.8(2) . . ?
C30 C29 N3 119.7(2) . . ?
C61 C60 C59 119.9(3) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C45 C46 C41 118.7(2) . . ?
C45 C46 C50 119.4(2) . . ?
C41 C46 C50 121.9(2) . . ?
C3 C8 C9 113.4(2) . . ?
C3 C8 C10 109.6(2) . . ?
C9 C8 C10 109.6(2) . . ?
C3 C8 H8 108.1 . . ?
C9 C8 H8 108.0 . . ?
C10 C8 H8 108.1 . . ?
C44 C45 C46 120.8(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.7 . . ?
C46 C50 C52 111.8(2) . . ?
C46 C50 C51 111.7(2) . . ?
C52 C50 C51 110.6(2) . . ?
C46 C50 H50 107.5 . . ?
C52 C50 H50 107.5 . . ?
C51 C50 H50 107.4 . . ?
C65 C64 C63 121.2(2) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C66 C67 C68 120.1(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 120.1 . . ?
C5 C4 C3 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.3 . . ?
C1 C26 H26A 109.6 . . ?
C1 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C1 C26 H26C 109.4 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C23 C24 110.4(2) . . ?
C19 C23 C25 112.3(2) . . ?
C24 C23 C25 110.8(2) . . ?
C19 C23 H23 107.6 . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.7 . . ?
C44 C43 C42 121.8(2) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C31 C30 C29 117.8(2) . . ?
C31 C30 C35 119.4(2) . . ?
C29 C30 C35 122.7(2) . . ?
C67 C68 C63 121.6(2) . . ?
C67 C68 H68 119.2 . . ?
C63 C68 H68 119.2 . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.3 . . ?
C64 C65 C66 120.5(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.6 . . ?
C67 C66 C65 119.4(3) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C32 C33 C34 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C60 C59 C58 120.2(3) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 119.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C33 C34 C29 117.8(3) . . ?
C33 C34 C38 121.1(3) . . ?
C29 C34 C38 121.1(2) . . ?
C60 C61 C62 119.9(3) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.1 . . ?
C32 C31 C30 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.2 . . ?
C22 C20 C15 111.2(2) . . ?
C22 C20 C21 111.1(3) . . ?
C15 C20 C21 113.4(3) . . ?
C22 C20 H20 107.0 . . ?
C15 C20 H20 107.0 . . ?
C21 C20 H20 106.8 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.3 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.3 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C11 C12 111.2(2) . . ?
C7 C11 C13 111.2(2) . . ?
C12 C11 C13 110.6(2) . . ?
C7 C11 H11 107.9 . . ?
C12 C11 H11 108.0 . . ?
C13 C11 H11 107.9 . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C50 C52 H52A 109.6 . . ?
C50 C52 H52B 109.2 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.6 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C38 C40 H40A 109.4 . . ?
C38 C40 H40B 109.4 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.6 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.3 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.4 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C38 C40 111.6(2) . . ?
C34 C38 C39 113.7(3) . . ?
C40 C38 C39 109.3(2) . . ?
C34 C38 H38 107.3 . . ?
C40 C38 H38 107.3 . . ?
C39 C38 H38 107.4 . . ?
C47 C49 H49A 109.4 . . ?
C47 C49 H49B 109.4 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.6 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.2 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.4 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 C37 H37A 109.6 . . ?
C35 C37 H37B 109.4 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.0 . . ?
C8 C10 H10A 109.4 . . ?
C8 C10 H10B 109.6 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.2 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.3 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.2 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.4 . . ?
C20 C22 H22B 109.7 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.3 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.33
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1406407'
_audit_update_record             
;
2015-06-12 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H98 Al2 N4 Si'
_chemical_formula_sum            'C71 H98 Al2 N4 Si'
_chemical_formula_weight         1089.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6230(8)
_cell_length_b                   15.6590(8)
_cell_length_c                   22.1571(11)
_cell_angle_alpha                98.155(4)
_cell_angle_beta                 99.819(5)
_cell_angle_gamma                107.948(5)
_cell_volume                     3379.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    32425
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25.4

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.102
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.179
-1 0 0 0.150
0 1 0 0.067
0 -1 0 0.032
0 0 1 0.083
0 0 -1 0.034
-1 0 1 0.152
0 -1 1 0.052


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32390
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.40
_reflns_number_total             12235
_reflns_number_gt                7978
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0133P)²+4.1442P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12235
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.71978(9) 0.78744(6) 0.16853(4) 0.0209(2) Uani 1 1 d . . .
Al2 Al 0.77547(9) 0.52637(6) 0.24644(4) 0.0205(2) Uani 1 1 d . . .
Si1 Si 0.64803(11) 0.89190(7) 0.45075(5) 0.0337(2) Uani 1 1 d . . .
N1 N 0.8209(2) 0.91970(16) 0.19557(11) 0.0184(5) Uani 1 1 d . . .
N2 N 0.7791(2) 0.84276(16) 0.10004(11) 0.0184(5) Uani 1 1 d . . .
N3 N 0.8155(2) 0.51104(17) 0.33415(12) 0.0212(6) Uani 1 1 d . . .
N4 N 0.9466(2) 0.50662(17) 0.26819(12) 0.0206(6) Uani 1 1 d . . .
C36 C 0.7490(3) 0.7087(2) 0.29022(14) 0.0208(7) Uani 1 1 d . . .
C28 C 0.7789(3) 0.6822(2) 0.18321(15) 0.0230(7) Uani 1 1 d . . .
C29 C 0.7749(3) 0.6506(2) 0.23738(14) 0.0224(7) Uani 1 1 d . . .
C15 C 0.7794(3) 0.8285(2) 0.03471(14) 0.0218(7) Uani 1 1 d . . .
C38 C 0.7810(3) 0.8567(2) 0.35329(14) 0.0257(7) Uani 1 1 d . . .
H38 H 0.8250 0.9199 0.3627 0.031 Uiso 1 1 d R . .
C59 C 1.0679(3) 0.5066(2) 0.24851(15) 0.0236(7) Uani 1 1 d . . .
C1 C 0.8257(3) 0.9258(2) 0.13681(14) 0.0209(7) Uani 1 1 d . . .
C2 C 0.8540(3) 0.9972(2) 0.24571(14) 0.0210(7) Uani 1 1 d . . .
C37 C 0.8142(3) 0.8030(2) 0.30723(14) 0.0246(7) Uani 1 1 d . . .
H37 H 0.8816 0.8309 0.2874 0.029 Uiso 1 1 d R . .
C41 C 0.6526(3) 0.6692(2) 0.32333(15) 0.0244(7) Uani 1 1 d . . .
H41 H 0.6090 0.6059 0.3139 0.029 Uiso 1 1 d R . .
C39 C 0.6831(3) 0.8182(2) 0.38592(14) 0.0264(7) Uani 1 1 d . . .
C47 C 0.8536(3) 0.5824(2) 0.44553(15) 0.0278(8) Uani 1 1 d . . .
C40 C 0.6216(3) 0.7226(2) 0.36985(15) 0.0274(7) Uani 1 1 d . . .
H40 H 0.5578 0.6940 0.3911 0.033 Uiso 1 1 d R . .
C20 C 0.9011(3) 0.8320(2) 0.01652(16) 0.0287(8) Uani 1 1 d . . .
C45 C 0.9295(3) 0.4965(2) 0.32534(14) 0.0218(7) Uani 1 1 d . . .
C7 C 0.9841(3) 1.0318(2) 0.28541(14) 0.0251(7) Uani 1 1 d . . .
C46 C 0.7761(3) 0.5126(2) 0.39323(15) 0.0246(7) Uani 1 1 d . . .
C16 C 0.6583(3) 0.8090(2) -0.00896(15) 0.0281(8) Uani 1 1 d . . .
C71 C 0.6314(4) 0.4209(2) 0.19047(16) 0.0348(8) Uani 1 1 d . . .
H71A H 0.6351 0.4239 0.1478 0.042 Uiso 1 1 d R . .
H71B H 0.5446 0.4217 0.1969 0.042 Uiso 1 1 d R . .
H71C H 0.6437 0.3653 0.1992 0.042 Uiso 1 1 d R . .
C64 C 1.0790(3) 0.4243(2) 0.21963(15) 0.0269(7) Uani 1 1 d . . .
C11 C 1.0991(3) 0.9990(2) 0.27136(16) 0.0291(8) Uani 1 1 d . . .
H11 H 1.0578 0.9395 0.2422 0.035 Uiso 1 1 d R . .
C68 C 0.9658(3) 0.3332(2) 0.20994(16) 0.0304(8) Uani 1 1 d . . .
H68 H 0.9031 0.3418 0.2360 0.036 Uiso 1 1 d R . .
C27 C 0.5269(3) 0.7582(2) 0.16784(17) 0.0318(8) Uani 1 1 d . . .
H27A H 0.4933 0.8003 0.1484 0.038 Uiso 1 1 d R . .
H27B H 0.5149 0.7632 0.2100 0.038 Uiso 1 1 d R . .
H27C H 0.4775 0.6967 0.1447 0.038 Uiso 1 1 d R . .
C48 C 0.8057(4) 0.5825(3) 0.50046(16) 0.0368(9) Uani 1 1 d . . .
H48 H 0.8551 0.6279 0.5358 0.044 Uiso 1 1 d R . .
C4 C 0.7840(4) 1.1030(2) 0.31038(16) 0.0325(8) Uani 1 1 d . . .
H4 H 0.7179 1.1273 0.3191 0.039 Uiso 1 1 d R . .
C3 C 0.7526(3) 1.0344(2) 0.25700(15) 0.0260(7) Uani 1 1 d . . .
C17 C 0.6594(4) 0.7929(3) -0.07261(16) 0.0374(9) Uani 1 1 d . . .
H17 H 0.5789 0.7783 -0.1025 0.045 Uiso 1 1 d R . .
C30 C 0.7966(4) 0.6241(2) 0.12765(16) 0.0285(8) Uani 1 1 d . . .
C51 C 0.6550(3) 0.4462(2) 0.39575(16) 0.0301(8) Uani 1 1 d . . .
C35 C 0.8927(4) 0.5797(2) 0.13199(18) 0.0390(9) Uani 1 1 d . . .
H35 H 0.9501 0.5873 0.1706 0.047 Uiso 1 1 d R . .
C50 C 0.6140(4) 0.4499(3) 0.45268(17) 0.0410(10) Uani 1 1 d . . .
H50 H 0.5348 0.4055 0.4556 0.049 Uiso 1 1 d R . .
C60 C 1.1717(3) 0.5909(2) 0.25580(17) 0.0333(8) Uani 1 1 d . . .
C14 C 0.8695(4) 1.0130(2) 0.11406(15) 0.0325(8) Uani 1 1 d . . .
H14A H 0.7919 1.0209 0.0894 0.039 Uiso 1 1 d R . .
H14B H 0.9340 1.0106 0.0889 0.039 Uiso 1 1 d R . .
H14C H 0.9109 1.0636 0.1492 0.039 Uiso 1 1 d R . .
C55 C 0.5712(4) 0.3700(3) 0.34030(18) 0.0405(9) Uani 1 1 d . . .
H55 H 0.6003 0.3887 0.3031 0.049 Uiso 1 1 d R . .
C52 C 0.9853(4) 0.6577(2) 0.44579(16) 0.0353(8) Uani 1 1 d . . .
H52 H 1.0072 0.6453 0.4050 0.042 Uiso 1 1 d R . .
C31 C 0.7137(4) 0.6105(2) 0.06895(16) 0.0373(9) Uani 1 1 d . . .
H31 H 0.6489 0.6392 0.0644 0.045 Uiso 1 1 d R . .
C6 C 1.0106(4) 1.1012(2) 0.33750(16) 0.0335(8) Uani 1 1 d . . .
H6 H 1.0967 1.1250 0.3640 0.040 Uiso 1 1 d R . .
C19 C 0.8964(4) 0.8166(2) -0.04770(16) 0.0354(9) Uani 1 1 d . . .
H19 H 0.9754 0.8191 -0.0612 0.042 Uiso 1 1 d R . .
C58 C 1.0207(3) 0.4671(2) 0.36999(16) 0.0322(8) Uani 1 1 d . . .
H58A H 1.0170 0.4064 0.3526 0.039 Uiso 1 1 d R . .
H58B H 0.9917 0.4670 0.4087 0.039 Uiso 1 1 d R . .
H58C H 1.1122 0.5088 0.3775 0.039 Uiso 1 1 d R . .
C21 C 0.5272(4) 0.8051(3) 0.01045(17) 0.0386(9) Uani 1 1 d . . .
H21 H 0.5469 0.8153 0.0562 0.046 Uiso 1 1 d R . .
C5 C 0.9102(4) 1.1356(2) 0.35037(16) 0.0373(9) Uani 1 1 d . . .
H5 H 0.9283 1.1806 0.3861 0.045 Uiso 1 1 d R . .
C49 C 0.6885(4) 0.5180(3) 0.50406(17) 0.0421(10) Uani 1 1 d . . .
H49 H 0.6590 0.5198 0.5413 0.050 Uiso 1 1 d R . .
C61 C 1.2877(4) 0.5911(3) 0.2351(2) 0.0439(10) Uani 1 1 d . . .
H61 H 1.3583 0.6464 0.2408 0.053 Uiso 1 1 d R . .
C8 C 0.6130(3) 1.0028(2) 0.21386(16) 0.0316(8) Uani 1 1 d . . .
H8 H 0.6085 0.9533 0.1803 0.038 Uiso 1 1 d R . .
C44 C 0.5633(5) 0.8189(3) 0.50154(19) 0.0524(11) Uani 1 1 d . . .
H44A H 0.6208 0.7869 0.5182 0.063 Uiso 1 1 d R . .
H44B H 0.4783 0.7752 0.4773 0.063 Uiso 1 1 d R . .
H44C H 0.5473 0.8567 0.5354 0.063 Uiso 1 1 d R . .
C63 C 1.1966(4) 0.4290(3) 0.19830(19) 0.0405(9) Uani 1 1 d . . .
H63 H 1.2050 0.3753 0.1783 0.049 Uiso 1 1 d R . .
C65 C 1.1599(4) 0.6814(2) 0.2858(2) 0.0447(10) Uani 1 1 d . . .
H65 H 1.0661 0.6690 0.2903 0.054 Uiso 1 1 d R . .
C24 C 1.0338(4) 0.8496(3) 0.06259(17) 0.0409(9) Uani 1 1 d . . .
H24 H 1.0181 0.8610 0.1049 0.049 Uiso 1 1 d R . .
C34 C 0.9042(5) 0.5245(3) 0.0797(2) 0.0527(12) Uani 1 1 d . . .
H34 H 0.9687 0.4956 0.0837 0.063 Uiso 1 1 d R . .
C10 C 0.5009(4) 0.9643(3) 0.24752(19) 0.0447(10) Uani 1 1 d . . .
H10A H 0.5201 0.9185 0.2683 0.054 Uiso 1 1 d R . .
H10B H 0.4155 0.9373 0.2176 0.054 Uiso 1 1 d R . .
H10C H 0.4965 1.0130 0.2778 0.054 Uiso 1 1 d R . .
C69 C 1.0192(4) 0.2596(2) 0.23016(19) 0.0421(9) Uani 1 1 d . . .
H69A H 1.0727 0.2447 0.2021 0.051 Uiso 1 1 d R . .
H69B H 0.9443 0.2056 0.2291 0.051 Uiso 1 1 d R . .
H69C H 1.0746 0.2819 0.2720 0.051 Uiso 1 1 d R . .
C18 C 0.7770(4) 0.7977(2) -0.09143(17) 0.0398(9) Uani 1 1 d . . .
H18 H 0.7764 0.7885 -0.1339 0.048 Uiso 1 1 d R . .
C62 C 1.3002(4) 0.5110(3) 0.2061(2) 0.0470(11) Uani 1 1 d . . .
H62 H 1.3783 0.5126 0.1919 0.056 Uiso 1 1 d R . .
C13 C 1.1848(4) 0.9853(3) 0.32912(18) 0.0454(10) Uani 1 1 d . . .
H13A H 1.2319 1.0434 0.3574 0.054 Uiso 1 1 d R . .
H13B H 1.2496 0.9590 0.3170 0.054 Uiso 1 1 d R . .
H13C H 1.1267 0.9447 0.3494 0.054 Uiso 1 1 d R . .
C54 C 0.9697(5) 0.7514(3) 0.45466(19) 0.0514(11) Uani 1 1 d . . .
H54A H 0.8999 0.7520 0.4211 0.062 Uiso 1 1 d R . .
H54B H 1.0541 0.7971 0.4546 0.062 Uiso 1 1 d R . .
H54C H 0.9453 0.7644 0.4938 0.062 Uiso 1 1 d R . .
C12 C 1.1893(4) 1.0650(3) 0.2389(2) 0.0533(12) Uani 1 1 d . . .
H12A H 1.1345 1.0726 0.2023 0.064 Uiso 1 1 d R . .
H12B H 1.2559 1.0403 0.2271 0.064 Uiso 1 1 d R . .
H12C H 1.2343 1.1234 0.2671 0.064 Uiso 1 1 d R . .
C32 C 0.7249(5) 0.5553(3) 0.01674(19) 0.0533(12) Uani 1 1 d . . .
H32 H 0.6680 0.5472 -0.0221 0.064 Uiso 1 1 d R . .
C70 C 0.8870(4) 0.3033(3) 0.14186(18) 0.0489(10) Uani 1 1 d . . .
H70A H 0.8453 0.3473 0.1316 0.059 Uiso 1 1 d R . .
H70B H 0.8180 0.2444 0.1360 0.059 Uiso 1 1 d R . .
H70C H 0.9480 0.2992 0.1151 0.059 Uiso 1 1 d R . .
C9 C 0.5885(4) 1.0797(3) 0.18383(19) 0.0476(10) Uani 1 1 d . . .
H9A H 0.5944 1.1300 0.2158 0.057 Uiso 1 1 d R . .
H9B H 0.4998 1.0573 0.1564 0.057 Uiso 1 1 d R . .
H9C H 0.6559 1.1002 0.1603 0.057 Uiso 1 1 d R . .
C33 C 0.8206(5) 0.5122(3) 0.0224(2) 0.0591(13) Uani 1 1 d . . .
H33 H 0.8288 0.4753 -0.0125 0.071 Uiso 1 1 d R . .
C25 C 1.1488(4) 0.9338(3) 0.0568(2) 0.0561(12) Uani 1 1 d . . .
H25A H 1.1730 0.9218 0.0175 0.067 Uiso 1 1 d R . .
H25B H 1.2263 0.9462 0.0904 0.067 Uiso 1 1 d R . .
H25C H 1.1192 0.9860 0.0590 0.067 Uiso 1 1 d R . .
C53 C 1.1054(4) 0.6597(3) 0.49656(17) 0.0433(10) Uani 1 1 d . . .
H53A H 1.0877 0.6740 0.5372 0.052 Uiso 1 1 d R . .
H53B H 1.1869 0.7055 0.4934 0.052 Uiso 1 1 d R . .
H53C H 1.1163 0.6007 0.4907 0.052 Uiso 1 1 d R . .
C43 C 0.5411(5) 0.9559(3) 0.4181(2) 0.0610(13) Uani 1 1 d . . .
H43A H 0.5252 0.9941 0.4518 0.073 Uiso 1 1 d R . .
H43B H 0.4558 0.9132 0.3934 0.073 Uiso 1 1 d R . .
H43C H 0.5866 0.9935 0.3923 0.073 Uiso 1 1 d R . .
C42 C 0.8104(5) 0.9773(3) 0.4975(2) 0.0667(14) Uani 1 1 d . . .
H42A H 0.7922 1.0187 0.5283 0.080 Uiso 1 1 d R . .
H42B H 0.8584 1.0112 0.4706 0.080 Uiso 1 1 d R . .
H42C H 0.8649 0.9464 0.5180 0.080 Uiso 1 1 d R . .
C67 C 1.1889(5) 0.7524(3) 0.2448(3) 0.0746(16) Uani 1 1 d . . .
H67A H 1.2838 0.7723 0.2446 0.089 Uiso 1 1 d R . .
H67B H 1.1652 0.8041 0.2610 0.089 Uiso 1 1 d R . .
H67C H 1.1362 0.7252 0.2029 0.089 Uiso 1 1 d R . .
C26 C 1.0783(4) 0.7654(3) 0.0554(2) 0.0572(12) Uani 1 1 d . . .
H26A H 1.0089 0.7136 0.0618 0.069 Uiso 1 1 d R . .
H26B H 1.1610 0.7776 0.0858 0.069 Uiso 1 1 d R . .
H26C H 1.0932 0.7521 0.0140 0.069 Uiso 1 1 d R . .
C23 C 0.4163(4) 0.7138(3) -0.0137(3) 0.0726(15) Uani 1 1 d . . .
H23A H 0.3384 0.7145 0.0025 0.087 Uiso 1 1 d R . .
H23B H 0.4473 0.6665 -0.0006 0.087 Uiso 1 1 d R . .
H23C H 0.3921 0.7022 -0.0586 0.087 Uiso 1 1 d R . .
C22 C 0.4782(6) 0.8801(4) -0.0073(3) 0.095(2) Uani 1 1 d . . .
H22A H 0.5515 0.9378 0.0065 0.114 Uiso 1 1 d R . .
H22B H 0.4048 0.8824 0.0122 0.114 Uiso 1 1 d R . .
H22C H 0.4471 0.8684 -0.0520 0.114 Uiso 1 1 d R . .
C66 C 1.2528(4) 0.7182(3) 0.3510(2) 0.0687(15) Uani 1 1 d . . .
H66A H 1.2348 0.6716 0.3754 0.082 Uiso 1 1 d R . .
H66B H 1.2367 0.7710 0.3711 0.082 Uiso 1 1 d R . .
H66C H 1.3458 0.7351 0.3476 0.082 Uiso 1 1 d R . .
C56 C 0.5985(6) 0.2823(4) 0.3461(3) 0.091(2) Uani 1 1 d . . .
H56A H 0.6948 0.2949 0.3563 0.109 Uiso 1 1 d R . .
H56B H 0.5588 0.2390 0.3069 0.109 Uiso 1 1 d R . .
H56C H 0.5595 0.2570 0.3784 0.109 Uiso 1 1 d R . .
C57 C 0.4204(4) 0.3537(4) 0.3296(3) 0.0784(17) Uani 1 1 d . . .
H57A H 0.3847 0.3248 0.3614 0.094 Uiso 1 1 d R . .
H57B H 0.3752 0.3147 0.2892 0.094 Uiso 1 1 d R . .
H57C H 0.4055 0.4113 0.3311 0.094 Uiso 1 1 d R . .


_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
Al1 N2 1.953(3) . ?
Al1 C27 1.954(3) . ?
Al1 N1 1.965(3) . ?
Al1 C28 1.984(3) . ?
Al1 C1 2.377(3) . ?
Al2 N4 1.929(3) . ?
Al2 C71 1.955(3) . ?
Al2 N3 1.982(3) . ?
Al2 C29 1.985(3) . ?
Al2 C45 2.383(3) . ?
Si1 C42 1.848(4) . ?
Si1 C43 1.857(4) . ?
Si1 C44 1.860(4) . ?
Si1 C39 1.874(3) . ?
N1 C1 1.327(4) . ?
N1 C2 1.433(4) . ?
N2 C1 1.328(4) . ?
N2 C15 1.433(4) . ?
N3 C45 1.340(4) . ?
N3 C46 1.440(4) . ?
N4 C45 1.334(4) . ?
N4 C59 1.429(4) . ?
C36 C37 1.387(4) . ?
C36 C41 1.402(4) . ?
C36 C29 1.496(4) . ?
C28 C29 1.364(4) . ?
C28 C30 1.499(4) . ?
C15 C16 1.390(4) . ?
C15 C20 1.407(4) . ?
C38 C37 1.391(4) . ?
C38 C39 1.401(4) . ?
C38 H38 0.9300 . ?
C59 C60 1.402(5) . ?
C59 C64 1.404(4) . ?
C1 C14 1.489(4) . ?
C2 C7 1.402(4) . ?
C2 C3 1.414(4) . ?
C37 H37 0.9299 . ?
C41 C40 1.382(4) . ?
C41 H41 0.9300 . ?
C39 C40 1.401(4) . ?
C47 C48 1.397(5) . ?
C47 C46 1.406(4) . ?
C47 C52 1.525(5) . ?
C40 H40 0.9300 . ?
C20 C19 1.398(5) . ?
C20 C24 1.515(5) . ?
C45 C58 1.486(4) . ?
C7 C6 1.392(4) . ?
C7 C11 1.525(4) . ?
C46 C51 1.399(5) . ?
C16 C17 1.399(5) . ?
C16 C21 1.513(5) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9601 . ?
C71 H71C 0.9600 . ?
C64 C63 1.394(4) . ?
C64 C68 1.515(5) . ?
C11 C13 1.521(5) . ?
C11 C12 1.529(5) . ?
C11 H11 0.9800 . ?
C68 C69 1.521(5) . ?
C68 C70 1.524(5) . ?
C68 H68 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9601 . ?
C27 H27C 0.9600 . ?
C48 C49 1.363(5) . ?
C48 H48 0.9300 . ?
C4 C5 1.374(5) . ?
C4 C3 1.396(4) . ?
C4 H4 0.9300 . ?
C3 C8 1.513(5) . ?
C17 C18 1.367(5) . ?
C17 H17 0.9300 . ?
C30 C31 1.389(5) . ?
C30 C35 1.399(5) . ?
C51 C50 1.402(5) . ?
C51 C55 1.511(5) . ?
C35 C34 1.390(5) . ?
C35 H35 0.9301 . ?
C50 C49 1.374(5) . ?
C50 H50 0.9300 . ?
C60 C61 1.386(5) . ?
C60 C65 1.528(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C55 C56 1.506(6) . ?
C55 C57 1.513(5) . ?
C55 H55 0.9799 . ?
C52 C54 1.515(5) . ?
C52 C53 1.540(5) . ?
C52 H52 0.9799 . ?
C31 C32 1.388(5) . ?
C31 H31 0.9299 . ?
C6 C5 1.387(5) . ?
C6 H6 0.9302 . ?
C19 C18 1.379(5) . ?
C19 H19 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9601 . ?
C58 H58C 0.9600 . ?
C21 C22 1.498(6) . ?
C21 C23 1.499(6) . ?
C21 H21 0.9799 . ?
C5 H5 0.9302 . ?
C49 H49 0.9299 . ?
C61 C62 1.381(5) . ?
C61 H61 0.9300 . ?
C8 C9 1.523(5) . ?
C8 C10 1.525(5) . ?
C8 H8 0.9799 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C63 C62 1.375(5) . ?
C63 H63 0.9300 . ?
C65 C66 1.523(6) . ?
C65 C67 1.526(6) . ?
C65 H65 0.9800 . ?
C24 C26 1.530(5) . ?
C24 C25 1.535(5) . ?
C24 H24 0.9800 . ?
C34 C33 1.371(6) . ?
C34 H34 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9599 . ?
C69 H69A 0.9599 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9601 . ?
C18 H18 0.9300 . ?
C62 H62 0.9300 . ?
C13 H13A 0.9599 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C54 H54A 0.9601 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9598 . ?
C12 H12A 0.9601 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9600 . ?
C32 C33 1.383(6) . ?
C32 H32 0.9301 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9599 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9601 . ?
C33 H33 0.9299 . ?
C25 H25A 0.9601 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9602 . ?
C42 H42B 0.9601 . ?
C42 H42C 0.9601 . ?
C67 H67A 0.9601 . ?
C67 H67B 0.9601 . ?
C67 H67C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9602 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9599 . ?
C22 H22A 0.9601 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9599 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9599 . ?
C66 H66C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9602 . ?
C56 H56C 0.9597 . ?
C57 H57A 0.9599 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9599 . ?

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
N2 Al1 C27 115.69(13) . . ?
N2 Al1 N1 67.65(10) . . ?
C27 Al1 N1 112.09(13) . . ?
N2 Al1 C28 115.06(12) . . ?
C27 Al1 C28 110.47(14) . . ?
N1 Al1 C28 129.49(13) . . ?
N2 Al1 C1 33.96(10) . . ?
C27 Al1 C1 116.09(13) . . ?
N1 Al1 C1 33.94(10) . . ?
C28 Al1 C1 132.60(12) . . ?
N4 Al2 C71 113.79(14) . . ?
N4 Al2 N3 68.16(11) . . ?
C71 Al2 N3 113.60(14) . . ?
N4 Al2 C29 119.37(12) . . ?
C71 Al2 C29 117.60(15) . . ?
N3 Al2 C29 114.66(12) . . ?
N4 Al2 C45 34.01(10) . . ?
C71 Al2 C45 117.60(14) . . ?
N3 Al2 C45 34.21(10) . . ?
C29 Al2 C45 124.66(12) . . ?
C42 Si1 C43 107.5(2) . . ?
C42 Si1 C44 109.6(2) . . ?
C43 Si1 C44 110.9(2) . . ?
C42 Si1 C39 109.06(19) . . ?
C43 Si1 C39 110.29(17) . . ?
C44 Si1 C39 109.45(17) . . ?
C1 N1 C2 124.1(3) . . ?
C1 N1 Al1 90.34(18) . . ?
C2 N1 Al1 143.5(2) . . ?
C1 N2 C15 122.4(3) . . ?
C1 N2 Al1 90.82(18) . . ?
C15 N2 Al1 146.5(2) . . ?
C45 N3 C46 122.9(3) . . ?
C45 N3 Al2 89.53(19) . . ?
C46 N3 Al2 147.5(2) . . ?
C45 N4 C59 122.5(3) . . ?
C45 N4 Al2 92.00(18) . . ?
C59 N4 Al2 145.3(2) . . ?
C37 C36 C41 117.2(3) . . ?
C37 C36 C29 122.4(3) . . ?
C41 C36 C29 120.4(3) . . ?
C29 C28 C30 119.2(3) . . ?
C29 C28 Al1 121.9(2) . . ?
C30 C28 Al1 117.3(2) . . ?
C28 C29 C36 117.1(3) . . ?
C28 C29 Al2 124.3(2) . . ?
C36 C29 Al2 118.1(2) . . ?
C16 C15 C20 121.8(3) . . ?
C16 C15 N2 119.0(3) . . ?
C20 C15 N2 119.1(3) . . ?
C37 C38 C39 121.8(3) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C60 C59 C64 121.2(3) . . ?
C60 C59 N4 118.4(3) . . ?
C64 C59 N4 120.3(3) . . ?
N1 C1 N2 110.4(3) . . ?
N1 C1 C14 125.3(3) . . ?
N2 C1 C14 124.2(3) . . ?
N1 C1 Al1 55.72(15) . . ?
N2 C1 Al1 55.21(15) . . ?
C14 C1 Al1 170.7(2) . . ?
C7 C2 C3 120.6(3) . . ?
C7 C2 N1 119.6(3) . . ?
C3 C2 N1 119.6(3) . . ?
C36 C37 C38 121.4(3) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C40 C41 C36 121.2(3) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C40 C39 C38 116.1(3) . . ?
C40 C39 Si1 123.2(2) . . ?
C38 C39 Si1 120.6(3) . . ?
C48 C47 C46 117.5(3) . . ?
C48 C47 C52 118.4(3) . . ?
C46 C47 C52 124.2(3) . . ?
C41 C40 C39 122.2(3) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 119.0 . . ?
C19 C20 C15 117.2(3) . . ?
C19 C20 C24 119.4(3) . . ?
C15 C20 C24 123.4(3) . . ?
N4 C45 N3 110.1(3) . . ?
N4 C45 C58 123.7(3) . . ?
N3 C45 C58 126.1(3) . . ?
N4 C45 Al2 53.99(15) . . ?
N3 C45 Al2 56.26(16) . . ?
C58 C45 Al2 173.4(2) . . ?
C6 C7 C2 119.0(3) . . ?
C6 C7 C11 119.1(3) . . ?
C2 C7 C11 121.9(3) . . ?
C51 C46 C47 121.4(3) . . ?
C51 C46 N3 118.0(3) . . ?
C47 C46 N3 120.5(3) . . ?
C15 C16 C17 118.4(3) . . ?
C15 C16 C21 121.9(3) . . ?
C17 C16 C21 119.6(3) . . ?
Al2 C71 H71A 109.5 . . ?
Al2 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Al2 C71 H71C 109.4 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C63 C64 C59 117.8(3) . . ?
C63 C64 C68 120.6(3) . . ?
C59 C64 C68 121.6(3) . . ?
C13 C11 C7 113.2(3) . . ?
C13 C11 C12 110.2(3) . . ?
C7 C11 C12 110.6(3) . . ?
C13 C11 H11 107.6 . . ?
C7 C11 H11 107.5 . . ?
C12 C11 H11 107.6 . . ?
C64 C68 C69 111.8(3) . . ?
C64 C68 C70 110.2(3) . . ?
C69 C68 C70 111.1(3) . . ?
C64 C68 H68 107.9 . . ?
C69 C68 H68 107.8 . . ?
C70 C68 H68 107.9 . . ?
Al1 C27 H27A 109.4 . . ?
Al1 C27 H27B 109.6 . . ?
H27A C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C49 C48 C47 122.0(3) . . ?
C49 C48 H48 118.8 . . ?
C47 C48 H48 119.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C3 C2 118.0(3) . . ?
C4 C3 C8 119.3(3) . . ?
C2 C3 C8 122.7(3) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.5 . . ?
C31 C30 C35 117.1(3) . . ?
C31 C30 C28 120.1(3) . . ?
C35 C30 C28 122.8(3) . . ?
C46 C51 C50 118.0(3) . . ?
C46 C51 C55 122.2(3) . . ?
C50 C51 C55 119.8(3) . . ?
C34 C35 C30 121.2(4) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.4 . . ?
C49 C50 C51 121.1(4) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.3 . . ?
C61 C60 C59 118.4(3) . . ?
C61 C60 C65 119.7(3) . . ?
C59 C60 C65 121.8(3) . . ?
C1 C14 H14A 109.6 . . ?
C1 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C56 C55 C51 111.0(4) . . ?
C56 C55 C57 110.4(4) . . ?
C51 C55 C57 113.4(3) . . ?
C56 C55 H55 107.6 . . ?
C51 C55 H55 107.0 . . ?
C57 C55 H55 107.2 . . ?
C54 C52 C47 111.5(3) . . ?
C54 C52 C53 109.2(3) . . ?
C47 C52 C53 112.3(3) . . ?
C54 C52 H52 107.9 . . ?
C47 C52 H52 107.8 . . ?
C53 C52 H52 107.9 . . ?
C32 C31 C30 121.7(4) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.3 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.7 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C45 C58 H58A 109.5 . . ?
C45 C58 H58B 109.4 . . ?
H58A C58 H58B 109.5 . . ?
C45 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C22 C21 C23 110.2(4) . . ?
C22 C21 C16 112.0(3) . . ?
C23 C21 C16 113.4(3) . . ?
C22 C21 H21 106.9 . . ?
C23 C21 H21 106.9 . . ?
C16 C21 H21 107.0 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.0 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 119.9 . . ?
C62 C61 C60 121.3(3) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.1 . . ?
C3 C8 C9 111.5(3) . . ?
C3 C8 C10 111.9(3) . . ?
C9 C8 C10 110.3(3) . . ?
C3 C8 H8 107.7 . . ?
C9 C8 H8 107.8 . . ?
C10 C8 H8 107.5 . . ?
Si1 C44 H44A 109.4 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.6 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C62 C63 C64 121.7(3) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.0 . . ?
C66 C65 C67 111.1(4) . . ?
C66 C65 C60 110.6(4) . . ?
C67 C65 C60 111.7(3) . . ?
C66 C65 H65 107.8 . . ?
C67 C65 H65 107.7 . . ?
C60 C65 H65 107.7 . . ?
C20 C24 C26 110.8(3) . . ?
C20 C24 C25 113.0(3) . . ?
C26 C24 C25 109.6(3) . . ?
C20 C24 H24 107.6 . . ?
C26 C24 H24 107.8 . . ?
C25 C24 H24 107.7 . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C8 C10 H10A 109.6 . . ?
C8 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.6 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 120.0 . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.1 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.6 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.3 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.4 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 120.2 . . ?
C68 C70 H70A 109.6 . . ?
C68 C70 H70B 109.4 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.4 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.3 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C34 C33 C32 119.5(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.7 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.4 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si1 C43 H43A 109.4 . . ?
Si1 C43 H43B 109.4 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.7 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C42 H42A 109.2 . . ?
Si1 C42 H42B 109.8 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.4 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C65 C67 H67A 109.3 . . ?
C65 C67 H67B 109.8 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.3 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C24 C26 H26A 109.6 . . ?
C24 C26 H26B 109.2 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.6 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C23 H23A 109.4 . . ?
C21 C23 H23B 109.7 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.4 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.6 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.3 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C55 C56 H56A 109.2 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 110.1 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.6 . . ?
C55 C57 H57B 109.3 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1406408'
_audit_update_record             
;
2015-06-12 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H128 Al2 K2 N4 Sn6, C6 H14'
_chemical_formula_sum            'C88 H142 Al2 K2 N4 Sn6'
_chemical_formula_weight         2100.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7131(10)
_cell_length_b                   14.4470(12)
_cell_length_c                   25.0359(14)
_cell_angle_alpha                90
_cell_angle_beta                 126.853(5)
_cell_angle_gamma                90
_cell_volume                     5126.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    36768
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             2124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.576
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.195
1 0 -1 0.075
-1 0 1 0.035
1 -1 1 0.166
-1 1 -1 0.217
-1 -1 -1 0.193
1 1 1 0.161
0 -1 0 0.136
0 1 0 0.199


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            36678
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.738
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             11552
_reflns_number_gt                8929
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0087P)²+9.5791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11552
_refine_ls_number_parameters     434
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_restrained_S_all      1.206
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -0.12739(2) 0.11228(2) 0.24661(2) 0.04108(7) Uani 1 1 d . . . . .
Sn2 Sn 0.15667(2) 0.20436(2) 0.65292(2) 0.04156(7) Uani 1 1 d . . . . .
Sn3 Sn 0.16384(2) -0.34490(2) 0.55189(2) 0.04804(8) Uani 1 1 d . . . . .
K1 K -0.06701(6) 0.09934(6) 0.42963(4) 0.04073(18) Uani 1 1 d . . . . .
Al1 Al 0.16753(6) -0.00014(7) 0.48324(4) 0.02552(19) Uani 1 1 d . . . . .
C26 C 0.4093(2) 0.0503(3) 0.50487(18) 0.0385(8) Uani 1 1 d . . . . .
H26A H 0.4593 0.0288 0.5488 0.046 Uiso 1 1 d R U . . .
H26B H 0.4118 0.1165 0.5034 0.046 Uiso 1 1 d R U . . .
H26C H 0.4163 0.0238 0.4729 0.046 Uiso 1 1 d R U . . .
C19 C 0.2536(3) -0.0443(3) 0.34358(18) 0.0375(8) Uani 1 1 d . . . . .
C3 C 0.4066(2) 0.0912(3) 0.63902(17) 0.0382(8) Uani 1 1 d . . . . .
C8 C 0.4237(3) -0.0118(3) 0.65391(18) 0.0430(9) Uani 1 1 d . . . . .
H8 H 0.3960 -0.0431 0.6112 0.052 Uiso 1 1 d R U . . .
C1 C 0.3158(2) 0.0216(2) 0.48825(15) 0.0276(6) Uani 1 1 d . . . . .
C16 C 0.3645(3) -0.2036(3) 0.3932(2) 0.0457(9) Uani 1 1 d . . . . .
H16 H 0.4000 -0.2577 0.4087 0.055 Uiso 1 1 d R U . . .
C32 C 0.1366(2) 0.0661(2) 0.53997(16) 0.0319(7) Uani 1 1 d . . . . .
C17 C 0.3405(3) -0.1640(3) 0.3347(2) 0.0515(10) Uani 1 1 d . . . . .
H17 H 0.3625 -0.1897 0.3124 0.062 Uiso 1 1 d R U . . .
C18 C 0.2847(3) -0.0864(3) 0.3098(2) 0.0468(10) Uani 1 1 d . . . . .
H18 H 0.2669 -0.0618 0.2694 0.056 Uiso 1 1 d R U . . .
C7 C 0.3237(3) 0.2176(3) 0.5584(2) 0.0460(9) Uani 1 1 d . . . . .
N1 N 0.28472(18) 0.05763(19) 0.52158(13) 0.0286(6) Uani 1 1 d . . . . .
N2 N 0.25807(18) -0.03758(19) 0.44296(13) 0.0296(6) Uani 1 1 d . . . . .
C4 C 0.4569(3) 0.1567(3) 0.6892(2) 0.0560(11) Uani 1 1 d . . . . .
H4 H 0.5023 0.1375 0.7329 0.067 Uiso 1 1 d R U . . .
C10 C 0.3714(3) -0.0474(4) 0.6808(2) 0.0623(12) Uani 1 1 d . . . . .
H10A H 0.4004 -0.0225 0.7246 0.075 Uiso 1 1 d R U . . .
H10B H 0.3740 -0.1138 0.6831 0.075 Uiso 1 1 d R U . . .
H10C H 0.3068 -0.0278 0.6517 0.075 Uiso 1 1 d R U . . .
C27 C 0.0596(2) 0.0387(2) 0.39319(16) 0.0302(7) Uani 1 1 d . . . . .
C34 C 0.1695(4) 0.3398(3) 0.6251(3) 0.0661(13) Uani 1 1 d . . . . .
H34A H 0.2134 0.3385 0.6145 0.079 Uiso 1 1 d R U . . .
H34B H 0.1918 0.3819 0.6614 0.079 Uiso 1 1 d R U . . .
H34C H 0.1090 0.3598 0.5867 0.079 Uiso 1 1 d R U . . .
C37 C 0.1669(2) -0.1303(2) 0.50698(15) 0.0293(7) Uani 1 1 d . . . . .
C38 C 0.1656(2) -0.2085(2) 0.52411(17) 0.0351(7) Uani 1 1 d . . . . .
C30 C -0.0931(3) 0.2430(3) 0.2280(3) 0.0664(14) Uani 1 1 d . . . . .
H30A H -0.0604 0.2793 0.2682 0.080 Uiso 1 1 d R U . . .
H30B H -0.1497 0.2744 0.1934 0.080 Uiso 1 1 d R U . . .
H30C H -0.0532 0.2345 0.2143 0.080 Uiso 1 1 d R U . . .
C6 C 0.3757(3) 0.2803(3) 0.6109(3) 0.0643(13) Uani 1 1 d . . . . .
H6 H 0.3655 0.3435 0.6023 0.077 Uiso 1 1 d R U . . .
C2 C 0.3389(2) 0.1226(2) 0.57356(17) 0.0335(7) Uani 1 1 d . . . . .
C14 C 0.2829(2) -0.0826(2) 0.40504(16) 0.0310(7) Uani 1 1 d . . . . .
C11 C 0.2536(4) 0.2507(3) 0.4867(3) 0.0613(12) Uani 1 1 d . . . . .
H11 H 0.2305 0.1946 0.4591 0.074 Uiso 1 1 d R U . . .
C23 C 0.1925(3) 0.0411(3) 0.31606(19) 0.0450(9) Uani 1 1 d . . . . .
H23 H 0.1745 0.0559 0.3453 0.054 Uiso 1 1 d R U . . .
C15 C 0.3353(2) -0.1645(2) 0.42875(18) 0.0355(7) Uani 1 1 d . . . . .
C20 C 0.3601(3) -0.2095(3) 0.4924(2) 0.0432(9) Uani 1 1 d . . . . .
H20 H 0.3324 -0.1714 0.5090 0.052 Uiso 1 1 d R U . . .
C29 C -0.2350(3) 0.1245(3) 0.2608(2) 0.0535(11) Uani 1 1 d . . . . .
H29A H -0.2366 0.0690 0.2812 0.080 Uiso 1 1 calc R U . . .
H29B H -0.2951 0.1334 0.2184 0.080 Uiso 1 1 calc R U . . .
H29C H -0.2214 0.1765 0.2892 0.080 Uiso 1 1 calc R U . . .
C31 C -0.1650(3) 0.0073(4) 0.1747(2) 0.0711(14) Uani 1 1 d . . . . .
H31A H -0.1153 -0.0378 0.1939 0.085 Uiso 1 1 d R U . . .
H31B H -0.1739 0.0348 0.1364 0.085 Uiso 1 1 d R U . . .
H31C H -0.2223 -0.0225 0.1614 0.085 Uiso 1 1 d R U . . .
C25 C 0.1023(3) 0.0253(4) 0.2460(2) 0.0667(13) Uani 1 1 d . . . . .
H25A H 0.1180 0.0118 0.2162 0.080 Uiso 1 1 d R U . . .
H25B H 0.0637 0.0799 0.2310 0.080 Uiso 1 1 d R U . . .
H25C H 0.0684 -0.0259 0.2467 0.080 Uiso 1 1 d R U . . .
C35 C 0.0471(3) 0.1997(3) 0.6643(2) 0.0508(10) Uani 1 1 d . . . . .
H35A H -0.0118 0.2163 0.6229 0.061 Uiso 1 1 d R U . . .
H35B H 0.0610 0.2423 0.6985 0.061 Uiso 1 1 d R U . . .
H35C H 0.0426 0.1382 0.6766 0.061 Uiso 1 1 d R U . . .
C39 C 0.0767(4) -0.3464(4) 0.5853(3) 0.0821(17) Uani 1 1 d . . . . .
H39A H 0.1103 -0.3184 0.6287 0.099 Uiso 1 1 d R U . . .
H39B H 0.0612 -0.4092 0.5878 0.099 Uiso 1 1 d R U . . .
H39C H 0.0197 -0.3123 0.5545 0.099 Uiso 1 1 d R U . . .
C36 C 0.2879(3) 0.1636(4) 0.7423(2) 0.0642(13) Uani 1 1 d . . . . .
H36A H 0.2822 0.1025 0.7546 0.077 Uiso 1 1 d R U . . .
H36B H 0.3050 0.2063 0.7773 0.077 Uiso 1 1 d R U . . .
H36C H 0.3358 0.1637 0.7355 0.077 Uiso 1 1 d R U . . .
C13 C 0.1713(5) 0.2979(5) 0.4752(4) 0.113(3) Uani 1 1 d . U . . .
H13A H 0.1473 0.2600 0.4933 0.136 Uiso 1 1 d R U . . .
H13B H 0.1239 0.3049 0.4280 0.136 Uiso 1 1 d R U . . .
H13C H 0.1879 0.3577 0.4961 0.136 Uiso 1 1 d R U . . .
C21 C 0.4657(3) -0.2127(3) 0.5471(2) 0.0599(11) Uani 1 1 d . . . . .
H21A H 0.4946 -0.2498 0.5321 0.072 Uiso 1 1 d R U . . .
H21B H 0.4780 -0.2397 0.5867 0.072 Uiso 1 1 d R U . . .
H21C H 0.4914 -0.1513 0.5569 0.072 Uiso 1 1 d R U . . .
C40 C 0.3019(4) -0.3836(5) 0.6331(3) 0.105(2) Uani 1 1 d . . . . .
H40A H 0.3414 -0.3854 0.6187 0.126 Uiso 1 1 d R U . . .
H40B H 0.3005 -0.4437 0.6488 0.126 Uiso 1 1 d R U . . .
H40C H 0.3267 -0.3393 0.6685 0.126 Uiso 1 1 d R U . . .
C24 C 0.2463(4) 0.1241(3) 0.3163(2) 0.0686(14) Uani 1 1 d . . . . .
H24A H 0.3025 0.1343 0.3608 0.082 Uiso 1 1 d R U . . .
H24B H 0.2070 0.1781 0.3013 0.082 Uiso 1 1 d R U . . .
H24C H 0.2632 0.1121 0.2870 0.082 Uiso 1 1 d R U . . .
C12 C 0.2981(5) 0.3092(6) 0.4627(4) 0.126(3) Uani 1 1 d . . . . .
H12A H 0.2497 0.3335 0.4193 0.152 Uiso 1 1 d R U . . .
H12B H 0.3402 0.2712 0.4599 0.152 Uiso 1 1 d R U . . .
H12C H 0.3328 0.3594 0.4930 0.152 Uiso 1 1 d R U . . .
C5 C 0.4408(3) 0.2495(4) 0.6754(3) 0.0671(14) Uani 1 1 d . . . . .
H5 H 0.4747 0.2923 0.7098 0.080 Uiso 1 1 d R U . . .
C22 C 0.3162(4) -0.3058(3) 0.4770(2) 0.0639(12) Uani 1 1 d . . . . .
H22A H 0.3381 -0.3430 0.4570 0.077 Uiso 1 1 d R U . . .
H22B H 0.2487 -0.3006 0.4466 0.077 Uiso 1 1 d R U . . .
H22C H 0.3339 -0.3344 0.5176 0.077 Uiso 1 1 d R U . . .
C28 C -0.0083(2) 0.0655(3) 0.33981(17) 0.0355(7) Uani 1 1 d . . . . .
C33 C 0.1305(2) 0.1119(3) 0.57762(18) 0.0380(8) Uani 1 1 d . . . . .
C9 C 0.5274(3) -0.0386(4) 0.6998(2) 0.0649(13) Uani 1 1 d . . . . .
H9A H 0.5586 -0.0173 0.6812 0.078 Uiso 1 1 d R U . . .
H9B H 0.5326 -0.1047 0.7042 0.078 Uiso 1 1 d R U . . .
H9C H 0.5565 -0.0110 0.7429 0.078 Uiso 1 1 d R U . . .
C41 C 0.1076(5) -0.4309(3) 0.4677(3) 0.0892(18) Uani 1 1 d . . . . .
H41A H 0.0542 -0.4009 0.4290 0.107 Uiso 1 1 d R U . . .
H41B H 0.0881 -0.4887 0.4748 0.107 Uiso 1 1 d R U . . .
H41C H 0.1548 -0.4421 0.4610 0.107 Uiso 1 1 d R U . . .


_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
Sn1 C28 2.109(3) . ?
Sn1 C30 2.120(4) . ?
Sn1 C31 2.132(5) . ?
Sn1 C29 2.145(4) . ?
Sn1 K1 4.0369(8) . ?
Sn2 C33 2.122(3) . ?
Sn2 C35 2.125(4) . ?
Sn2 C36 2.126(4) . ?
Sn2 C34 2.134(5) . ?
Sn3 C38 2.096(4) . ?
Sn3 C41 2.113(6) . ?
Sn3 C40 2.113(5) . ?
Sn3 C39 2.152(5) . ?
Sn3 K1 4.0857(9) 3_556 ?
K1 C32 2.986(3) . ?
K1 C32 2.989(3) 3_556 ?
K1 C27 3.014(3) . ?
K1 C28 3.030(3) . ?
K1 C37 3.036(3) 3_556 ?
K1 C38 3.050(3) 3_556 ?
K1 C33 3.220(4) 3_556 ?
K1 C33 3.233(4) . ?
K1 Al1 3.7996(12) . ?
K1 Al1 3.8263(12) 3_556 ?
K1 K1 4.0319(16) 3_556 ?
Al1 N1 1.881(3) . ?
Al1 C27 1.970(3) . ?
Al1 C37 1.975(4) . ?
Al1 C32 2.041(3) . ?
Al1 N2 2.413(3) . ?
Al1 K1 3.8263(12) 3_556 ?
C26 C1 1.503(4) . ?
C26 H26A 0.9598 . ?
C26 H26B 0.9592 . ?
C26 H26C 0.9607 . ?
C19 C18 1.394(5) . ?
C19 C14 1.409(5) . ?
C19 C23 1.507(5) . ?
C3 C4 1.387(5) . ?
C3 C2 1.404(5) . ?
C3 C8 1.520(6) . ?
C8 C9 1.521(5) . ?
C8 C10 1.524(5) . ?
C8 H8 0.9792 . ?
C1 N2 1.293(4) . ?
C1 N1 1.350(4) . ?
C16 C17 1.382(6) . ?
C16 C15 1.390(5) . ?
C16 H16 0.9296 . ?
C32 C33 1.208(5) . ?
C32 K1 2.989(3) 3_556 ?
C17 C18 1.373(6) . ?
C17 H17 0.9285 . ?
C18 H18 0.9307 . ?
C7 C6 1.396(6) . ?
C7 C2 1.406(5) . ?
C7 C11 1.522(6) . ?
N1 C2 1.413(4) . ?
N2 C14 1.420(4) . ?
C4 C5 1.372(7) . ?
C4 H4 0.9302 . ?
C10 H10A 0.9592 . ?
C10 H10B 0.9605 . ?
C10 H10C 0.9593 . ?
C27 C28 1.206(5) . ?
C34 H34A 0.9607 . ?
C34 H34B 0.9598 . ?
C34 H34C 0.9593 . ?
C37 C38 1.213(5) . ?
C37 K1 3.036(3) 3_556 ?
C38 K1 3.050(3) 3_556 ?
C30 H30A 0.9612 . ?
C30 H30B 0.9589 . ?
C30 H30C 0.9607 . ?
C6 C5 1.379(7) . ?
C6 H6 0.9306 . ?
C14 C15 1.397(5) . ?
C11 C13 1.473(7) . ?
C11 C12 1.505(7) . ?
C11 H11 0.9811 . ?
C23 C25 1.523(6) . ?
C23 C24 1.530(6) . ?
C23 H23 0.9805 . ?
C15 C20 1.521(5) . ?
C20 C21 1.518(6) . ?
C20 C22 1.526(6) . ?
C20 H20 0.9803 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9608 . ?
C31 H31B 0.9602 . ?
C31 H31C 0.9591 . ?
C25 H25A 0.9596 . ?
C25 H25B 0.9606 . ?
C25 H25C 0.9595 . ?
C35 H35A 0.9608 . ?
C35 H35B 0.9590 . ?
C35 H35C 0.9592 . ?
C39 H39A 0.9607 . ?
C39 H39B 0.9608 . ?
C39 H39C 0.9606 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9601 . ?
C36 H36C 0.9603 . ?
C13 H13A 0.9576 . ?
C13 H13B 0.9599 . ?
C13 H13C 0.9602 . ?
C21 H21A 0.9597 . ?
C21 H21B 0.9609 . ?
C21 H21C 0.9593 . ?
C40 H40A 0.9606 . ?
C40 H40B 0.9595 . ?
C40 H40C 0.9597 . ?
C24 H24A 0.9610 . ?
C24 H24B 0.9595 . ?
C24 H24C 0.9598 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9618 . ?
C12 H12C 0.9591 . ?
C5 H5 0.9297 . ?
C22 H22A 0.9607 . ?
C22 H22B 0.9607 . ?
C22 H22C 0.9591 . ?
C33 K1 3.220(4) 3_556 ?
C9 H9A 0.9621 . ?
C9 H9B 0.9594 . ?
C9 H9C 0.9601 . ?
C41 H41A 0.9602 . ?
C41 H41B 0.9601 . ?
C41 H41C 0.9599 . ?

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
C28 Sn1 C30 107.47(17) . . ?
C28 Sn1 C31 107.75(17) . . ?
C30 Sn1 C31 115.7(2) . . ?
C28 Sn1 C29 103.98(15) . . ?
C30 Sn1 C29 111.33(18) . . ?
C31 Sn1 C29 109.8(2) . . ?
C28 Sn1 K1 47.24(9) . . ?
C30 Sn1 K1 112.04(15) . . ?
C31 Sn1 K1 131.37(15) . . ?
C29 Sn1 K1 58.18(12) . . ?
C33 Sn2 C35 111.63(14) . . ?
C33 Sn2 C36 106.22(16) . . ?
C35 Sn2 C36 111.08(18) . . ?
C33 Sn2 C34 107.23(16) . . ?
C35 Sn2 C34 110.94(19) . . ?
C36 Sn2 C34 109.5(2) . . ?
C38 Sn3 C41 108.29(18) . . ?
C38 Sn3 C40 109.2(2) . . ?
C41 Sn3 C40 112.7(3) . . ?
C38 Sn3 C39 107.16(18) . . ?
C41 Sn3 C39 111.3(2) . . ?
C40 Sn3 C39 108.0(2) . . ?
C38 Sn3 K1 46.52(9) . 3_556 ?
C41 Sn3 K1 130.17(17) . 3_556 ?
C40 Sn3 K1 116.3(2) . 3_556 ?
C39 Sn3 K1 61.13(16) . 3_556 ?
C32 K1 C32 95.12(9) . 3_556 ?
C32 K1 C27 61.85(9) . . ?
C32 K1 C27 109.87(9) 3_556 . ?
C32 K1 C28 84.20(9) . . ?
C32 K1 C28 115.94(10) 3_556 . ?
C27 K1 C28 23.02(9) . . ?
C32 K1 C37 107.40(9) . 3_556 ?
C32 K1 C37 61.73(9) 3_556 3_556 ?
C27 K1 C37 166.86(9) . 3_556 ?
C28 K1 C37 168.15(9) . 3_556 ?
C32 K1 C38 112.36(9) . 3_556 ?
C32 K1 C38 84.24(9) 3_556 3_556 ?
C27 K1 C38 164.70(10) . 3_556 ?
C28 K1 C38 153.45(10) . 3_556 ?
C37 K1 C38 23.00(9) 3_556 3_556 ?
C32 K1 C33 94.99(10) . 3_556 ?
C32 K1 C33 22.04(9) 3_556 3_556 ?
C27 K1 C33 90.33(9) . 3_556 ?
C28 K1 C33 93.97(9) . 3_556 ?
C37 K1 C33 82.87(9) 3_556 3_556 ?
C38 K1 C33 104.57(9) 3_556 3_556 ?
C32 K1 C33 21.94(9) . . ?
C32 K1 C33 94.65(9) 3_556 . ?
C27 K1 C33 82.69(9) . . ?
C28 K1 C33 104.02(9) . . ?
C37 K1 C33 87.82(9) 3_556 . ?
C38 K1 C33 90.47(9) 3_556 . ?
C33 K1 C33 102.66(8) 3_556 . ?
C32 K1 Al1 32.27(6) . . ?
C32 K1 Al1 97.93(7) 3_556 . ?
C27 K1 Al1 30.97(6) . . ?
C28 K1 Al1 53.98(7) . . ?
C37 K1 Al1 136.69(7) 3_556 . ?
C38 K1 Al1 144.59(7) 3_556 . ?
C33 K1 Al1 86.12(7) 3_556 . ?
C33 K1 Al1 54.12(6) . . ?
C32 K1 Al1 97.41(7) . 3_556 ?
C32 K1 Al1 31.96(6) 3_556 3_556 ?
C27 K1 Al1 138.49(7) . 3_556 ?
C28 K1 Al1 147.87(8) . 3_556 ?
C37 K1 Al1 30.79(7) 3_556 3_556 ?
C38 K1 Al1 53.79(7) 3_556 3_556 ?
C33 K1 Al1 53.90(6) 3_556 3_556 ?
C33 K1 Al1 85.50(7) . 3_556 ?
Al1 K1 Al1 116.17(3) . 3_556 ?
C32 K1 K1 47.59(7) . 3_556 ?
C32 K1 K1 47.53(6) 3_556 3_556 ?
C27 K1 K1 84.41(7) . 3_556 ?
C28 K1 K1 104.45(7) . 3_556 ?
C37 K1 K1 82.56(7) 3_556 3_556 ?
C38 K1 K1 101.97(7) 3_556 3_556 ?
C33 K1 K1 51.48(7) 3_556 3_556 ?
C33 K1 K1 51.19(7) . 3_556 ?
Al1 K1 K1 58.40(2) . 3_556 ?
Al1 K1 K1 57.76(2) 3_556 3_556 ?
C32 K1 Sn1 114.10(6) . . ?
C32 K1 Sn1 117.20(7) 3_556 . ?
C27 K1 Sn1 53.74(6) . . ?
C28 K1 Sn1 30.72(7) . . ?
C37 K1 Sn1 138.23(6) 3_556 . ?
C38 K1 Sn1 125.79(7) 3_556 . ?
C33 K1 Sn1 97.71(7) 3_556 . ?
C33 K1 Sn1 131.76(6) . . ?
Al1 K1 Sn1 84.70(2) . . ?
Al1 K1 Sn1 140.12(3) 3_556 . ?
K1 K1 Sn1 129.88(3) 3_556 . ?
N1 Al1 C27 118.29(13) . . ?
N1 Al1 C37 118.23(13) . . ?
C27 Al1 C37 116.03(14) . . ?
N1 Al1 C32 96.42(13) . . ?
C27 Al1 C32 100.46(13) . . ?
C37 Al1 C32 100.64(13) . . ?
N1 Al1 N2 60.39(10) . . ?
C27 Al1 N2 90.99(11) . . ?
C37 Al1 N2 92.15(11) . . ?
C32 Al1 N2 156.79(12) . . ?
N1 Al1 K1 130.60(9) . . ?
C27 Al1 K1 51.93(9) . . ?
C37 Al1 K1 105.31(9) . . ?
C32 Al1 K1 51.35(9) . . ?
N2 Al1 K1 142.86(7) . . ?
N1 Al1 K1 128.60(9) . 3_556 ?
C27 Al1 K1 107.18(10) . 3_556 ?
C37 Al1 K1 51.90(9) . 3_556 ?
C32 Al1 K1 50.80(10) . 3_556 ?
N2 Al1 K1 143.85(7) . 3_556 ?
K1 Al1 K1 63.84(3) . 3_556 ?
C1 C26 H26A 109.5 . . ?
C1 C26 H26B 109.4 . . ?
H26A C26 H26B 109.6 . . ?
C1 C26 H26C 109.3 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.4 . . ?
C18 C19 C14 118.1(4) . . ?
C18 C19 C23 121.0(3) . . ?
C14 C19 C23 120.9(3) . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 C8 121.3(4) . . ?
C2 C3 C8 120.5(3) . . ?
C3 C8 C9 114.0(3) . . ?
C3 C8 C10 110.8(3) . . ?
C9 C8 C10 111.0(3) . . ?
C3 C8 H8 106.8 . . ?
C9 C8 H8 107.1 . . ?
C10 C8 H8 106.7 . . ?
N2 C1 N1 113.3(3) . . ?
N2 C1 C26 125.9(3) . . ?
N1 C1 C26 120.8(3) . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.6 . . ?
C33 C32 Al1 170.5(3) . . ?
C33 C32 K1 90.6(2) . . ?
Al1 C32 K1 96.38(12) . . ?
C33 C32 K1 89.8(2) . 3_556 ?
Al1 C32 K1 97.24(13) . 3_556 ?
K1 C32 K1 84.88(9) . 3_556 ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.5 . . ?
C6 C7 C2 117.9(4) . . ?
C6 C7 C11 121.1(4) . . ?
C2 C7 C11 121.0(4) . . ?
C1 N1 C2 121.5(3) . . ?
C1 N1 Al1 104.4(2) . . ?
C2 N1 Al1 134.1(2) . . ?
C1 N2 C14 119.3(3) . . ?
C1 N2 Al1 81.94(18) . . ?
C14 N2 Al1 158.7(2) . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.7 . . ?
C8 C10 H10A 109.1 . . ?
C8 C10 H10B 110.1 . . ?
H10A C10 H10B 109.4 . . ?
C8 C10 H10C 109.2 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.4 . . ?
C28 C27 Al1 176.1(3) . . ?
C28 C27 K1 79.2(2) . . ?
Al1 C27 K1 97.11(12) . . ?
Sn2 C34 H34A 109.5 . . ?
Sn2 C34 H34B 109.6 . . ?
H34A C34 H34B 109.4 . . ?
Sn2 C34 H34C 109.2 . . ?
H34A C34 H34C 109.4 . . ?
H34B C34 H34C 109.6 . . ?
C38 C37 Al1 176.3(3) . . ?
C38 C37 K1 79.1(2) . 3_556 ?
Al1 C37 K1 97.31(12) . 3_556 ?
C37 C38 Sn3 178.5(3) . . ?
C37 C38 K1 77.9(2) . 3_556 ?
Sn3 C38 K1 103.57(12) . 3_556 ?
Sn1 C30 H30A 109.1 . . ?
Sn1 C30 H30B 109.7 . . ?
H30A C30 H30B 109.6 . . ?
Sn1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.4 . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.5 . . ?
C7 C2 C3 121.4(3) . . ?
C7 C2 N1 119.0(3) . . ?
C3 C2 N1 119.6(3) . . ?
C15 C14 C19 120.8(3) . . ?
C15 C14 N2 119.8(3) . . ?
C19 C14 N2 119.5(3) . . ?
C13 C11 C12 110.9(5) . . ?
C13 C11 C7 112.9(4) . . ?
C12 C11 C7 113.3(5) . . ?
C13 C11 H11 107.4 . . ?
C12 C11 H11 106.2 . . ?
C7 C11 H11 105.7 . . ?
C19 C23 C25 112.0(4) . . ?
C19 C23 C24 111.4(3) . . ?
C25 C23 C24 110.0(3) . . ?
C19 C23 H23 107.6 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 C20 120.8(3) . . ?
C14 C15 C20 120.5(3) . . ?
C21 C20 C15 112.6(3) . . ?
C21 C20 C22 111.4(4) . . ?
C15 C20 C22 110.0(3) . . ?
C21 C20 H20 107.1 . . ?
C15 C20 H20 107.4 . . ?
C22 C20 H20 108.1 . . ?
Sn1 C29 H29A 109.5 . . ?
Sn1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Sn1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Sn1 C31 H31A 109.4 . . ?
Sn1 C31 H31B 109.2 . . ?
H31A C31 H31B 109.5 . . ?
Sn1 C31 H31C 110.0 . . ?
H31A C31 H31C 109.4 . . ?
H31B C31 H31C 109.5 . . ?
C23 C25 H25A 109.4 . . ?
C23 C25 H25B 109.7 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.2 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Sn2 C35 H35A 109.6 . . ?
Sn2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Sn2 C35 H35C 109.3 . . ?
H35A C35 H35C 109.4 . . ?
H35B C35 H35C 109.5 . . ?
Sn3 C39 H39A 109.5 . . ?
Sn3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.3 . . ?
Sn3 C39 H39C 109.6 . . ?
H39A C39 H39C 109.4 . . ?
H39B C39 H39C 109.4 . . ?
Sn2 C36 H36A 109.5 . . ?
Sn2 C36 H36B 109.3 . . ?
H36A C36 H36B 109.5 . . ?
Sn2 C36 H36C 109.7 . . ?
H36A C36 H36C 109.4 . . ?
H36B C36 H36C 109.4 . . ?
C11 C13 H13A 108.1 . . ?
C11 C13 H13B 108.8 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 111.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.4 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 109.4 . . ?
C20 C21 H21C 110.0 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.4 . . ?
Sn3 C40 H40A 109.2 . . ?
Sn3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.4 . . ?
Sn3 C40 H40C 109.7 . . ?
H40A C40 H40C 109.4 . . ?
H40B C40 H40C 109.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 109.4 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.4 . . ?
H24B C24 H24C 109.5 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 109.4 . . ?
C11 C12 H12C 110.4 . . ?
H12A C12 H12C 109.4 . . ?
H12B C12 H12C 109.4 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.5 . . ?
C20 C22 H22A 109.8 . . ?
C20 C22 H22B 109.4 . . ?
H22A C22 H22B 109.3 . . ?
C20 C22 H22C 109.4 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C28 Sn1 179.8(3) . . ?
C27 C28 K1 77.7(2) . . ?
Sn1 C28 K1 102.04(12) . . ?
C32 C33 Sn2 164.5(3) . . ?
C32 C33 K1 68.2(2) . 3_556 ?
Sn2 C33 K1 121.95(14) . 3_556 ?
C32 C33 K1 67.4(2) . . ?
Sn2 C33 K1 124.26(14) . . ?
K1 C33 K1 77.34(8) 3_556 . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 109.3 . . ?
C8 C9 H9C 109.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Sn3 C41 H41A 109.3 . . ?
Sn3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Sn3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 0.000 0.000 211 44 ' '
2 0.107 0.208 0.808 7 0 ' '
3 0.107 0.292 0.308 7 0 ' '
4 0.500 0.500 0.500 211 44 ' '
5 0.893 0.708 0.692 7 0 ' '
6 0.893 0.792 0.192 7 0 ' '
_platon_squeeze_details          ?



_refine_diff_density_max         0.826
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.086


