# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_s21msh66-cpd13
_database_code_depnum_ccdc_archive 'CCDC 2167480'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H64 Al K N2 O Si2, 0.5(C6 H6)'
_chemical_formula_sum            'C40 H67 Al K N2 O Si2'
_chemical_formula_weight         714.21
_chemical_melting_point          ?
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.35550(10)
_cell_length_b                   23.00870(10)
_cell_length_c                   18.34080(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8589.98(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    44961
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9000
_cell_measurement_theta_min      4.5330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.112
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.104
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            112622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.967
_diffrn_reflns_theta_min         3.770
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7920
_reflns_number_total             8574
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8574
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²+3.4785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          
;
The asymmetric unit comprises a monomer (which gives rise to a 1-D polymer in 
the gross structure) plus a molecule of benzene with half site occupancy. The 
latter straddles a crystallographic inversion centre, which necessarily means 
that it is disordered with itself. As such, this moiety was refined as a rigid 
hexagon and with the inclusion of ADP restraints. The hydride in the main 
feature was located and refined without restraints. A residual electron 
density maximum, proximate to K1, may indicate a modicum of disorder. 
However, efforts to model this did not improve convergence and indicated 
that, at best, that any alkali metal disorder was < 5%. Given the lack 
of evidence for disorder credibility, partitioning K1 between 2 sites 
was abandoned.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-H27 \\sim C14-H30 \\sim C14-H29 \\sim C11-H50
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C38A \\sim C38 \\sim C39 \\sim C40 \\sim C39A \\sim C40A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: C38(0.5) H35(0.5) C39(0.5) H8(0.5) C40(0.5) H11(0.5) C40A(0.5)
 H13(0.5) C39A(0.5) H15(0.5) C38A(0.5) H17(0.5)
5.a Ternary CH refined with riding coordinates:
 C28(H37), C10(H43), C25(H9), C7(H7), C35(H6)
5.b Secondary CH2 refined with riding coordinates:
 C15(H63,H57), C16(H64,H49)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H21), C23(H41), C4(H34), C3(H59), C21(H20), C22(H48), C38(H35), C39(H8),
 C40(H11), C40A(H13), C39A(H15), C38A(H17)
5.d Fitted hexagon refined as free rotating group:
 C38(C39,C40,C40A,C39A,C38A)
5.e Idealised Me refined as rotating group:
 C17(H4,H16,H10), C18(H33,H47,H62), C13(H45,H56,H58), C26(H67,H68,H70),
 C27(H19,H28,H24), C12(H2,H36,H22), C30(H25,H53,H18), C29(H51,H12,H42), C34(H5,
 H23,H61), C11(H54,H44,H50), C9(H3,H40,H32), C36(H52,H39,H55), C33(H65,H31,H66),
  C8(H14,H69,H60), C37(H71,H46,H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.78131(2) 0.57018(2) 0.13082(2) 0.04788(12) Uani 1 1 d . . . . .
Al1 Al 0.76406(2) 0.40286(2) 0.42209(2) 0.02839(12) Uani 1 1 d . . . . .
Si2 Si 0.82465(3) 0.27580(2) 0.38909(2) 0.03903(13) Uani 1 1 d . . . . .
Si1 Si 0.86504(2) 0.41577(2) 0.28456(3) 0.04003(13) Uani 1 1 d . . . . .
O1 O 0.67910(6) 0.39955(6) 0.41764(7) 0.0440(3) Uani 1 1 d . . . . .
N2 N 0.80434(7) 0.33238(5) 0.44667(7) 0.0312(3) Uani 1 1 d . . . . .
N1 N 0.79371(7) 0.43098(5) 0.33178(7) 0.0306(3) Uani 1 1 d . . . . .
C19 C 0.81630(8) 0.32358(6) 0.52292(8) 0.0332(3) Uani 1 1 d . . . . .
C1 C 0.75595(8) 0.47890(7) 0.30448(8) 0.0315(3) Uani 1 1 d . . . . .
C6 C 0.70155(8) 0.46912(7) 0.25790(8) 0.0341(3) Uani 1 1 d . . . . .
C24 C 0.76721(9) 0.29927(7) 0.56866(9) 0.0373(4) Uani 1 1 d . . . . .
C5 C 0.66528(9) 0.51683(8) 0.23317(9) 0.0406(4) Uani 1 1 d . . . . .
H21 H 0.6291 0.5104 0.2014 0.049 Uiso 1 1 calc R U . . .
C20 C 0.87750(9) 0.33876(7) 0.55429(9) 0.0386(4) Uani 1 1 d . . . . .
C28 C 0.69924(10) 0.28344(8) 0.54101(9) 0.0419(4) Uani 1 1 d . . . . .
H37 H 0.6946 0.2995 0.4906 0.050 Uiso 1 1 calc R U . . .
C2 C 0.77189(9) 0.53662(7) 0.32411(10) 0.0412(4) Uani 1 1 d . . . . .
C23 C 0.78144(11) 0.28860(8) 0.64187(10) 0.0461(4) Uani 1 1 d . . . . .
H41 H 0.7487 0.2717 0.6720 0.055 Uiso 1 1 calc R U . . .
C4 C 0.68039(10) 0.57311(8) 0.25344(10) 0.0464(4) Uani 1 1 d . . . . .
H34 H 0.6545 0.6048 0.2367 0.056 Uiso 1 1 calc R U . . .
C31 C 0.61588(9) 0.40765(9) 0.43706(9) 0.0430(4) Uani 1 1 d . . . . .
C10 C 0.67983(10) 0.40824(8) 0.23617(10) 0.0448(4) Uani 1 1 d . . . . .
H43 H 0.6987 0.3805 0.2726 0.054 Uiso 1 1 calc R U . . .
C25 C 0.93157(9) 0.36716(9) 0.50994(10) 0.0448(4) Uani 1 1 d . . . . .
H9 H 0.9150 0.3715 0.4589 0.054 Uiso 1 1 calc R U . . .
C3 C 0.73365(11) 0.58264(8) 0.29846(11) 0.0485(4) Uani 1 1 d . . . . .
H59 H 0.7445 0.6213 0.3122 0.058 Uiso 1 1 calc R U . . .
C17 C 0.75154(13) 0.25131(8) 0.33533(11) 0.0544(5) Uani 1 1 d . . . . .
H4 H 0.7187 0.2347 0.3684 0.082 Uiso 1 1 calc R U . . .
H16 H 0.7652 0.2218 0.2999 0.082 Uiso 1 1 calc R U . . .
H10 H 0.7325 0.2846 0.3096 0.082 Uiso 1 1 calc R U . . .
C21 C 0.88884(11) 0.32730(9) 0.62836(10) 0.0477(4) Uani 1 1 d . . . . .
H20 H 0.9301 0.3373 0.6491 0.057 Uiso 1 1 calc R U . . .
C18 C 0.85837(12) 0.21228(8) 0.44138(11) 0.0534(5) Uani 1 1 d . . . . .
H33 H 0.9006 0.2230 0.4633 0.080 Uiso 1 1 calc R U . . .
H47 H 0.8647 0.1793 0.4082 0.080 Uiso 1 1 calc R U . . .
H62 H 0.8274 0.2013 0.4799 0.080 Uiso 1 1 calc R U . . .
C22 C 0.84168(12) 0.30196(9) 0.67159(10) 0.0516(5) Uani 1 1 d . . . . .
H48 H 0.8506 0.2938 0.7214 0.062 Uiso 1 1 calc R U . . .
C32 C 0.57065(10) 0.36634(11) 0.42609(11) 0.0537(5) Uani 1 1 d . . . . .
C15 C 0.87245(12) 0.33746(9) 0.25867(10) 0.0542(5) Uani 1 1 d . . . . .
H63 H 0.8303 0.3252 0.2366 0.065 Uiso 1 1 calc R U . . .
H57 H 0.9065 0.3342 0.2204 0.065 Uiso 1 1 calc R U . . .
C16 C 0.88973(12) 0.29385(9) 0.32030(11) 0.0540(5) Uani 1 1 d . . . . .
H64 H 0.9281 0.3095 0.3470 0.065 Uiso 1 1 calc R U . . .
H49 H 0.9038 0.2571 0.2971 0.065 Uiso 1 1 calc R U . . .
C13 C 0.94322(10) 0.43656(11) 0.33305(13) 0.0602(6) Uani 1 1 d . . . . .
H45 H 0.9563 0.4758 0.3184 0.090 Uiso 1 1 calc R U . . .
H56 H 0.9781 0.4090 0.3201 0.090 Uiso 1 1 calc R U . . .
H58 H 0.9360 0.4356 0.3859 0.090 Uiso 1 1 calc R U . . .
C14 C 0.86762(10) 0.45876(11) 0.19675(12) 0.0553(5) Uani 1 1 d D . . . .
C7 C 0.82830(13) 0.55104(9) 0.37526(13) 0.0590(6) Uani 1 1 d . . . . .
H7 H 0.8506 0.5137 0.3881 0.071 Uiso 1 1 calc R U . . .
C26 C 0.99374(12) 0.33000(11) 0.50669(15) 0.0635(6) Uani 1 1 d . . . . .
H67 H 1.0262 0.3489 0.4752 0.095 Uiso 1 1 calc R U . . .
H68 H 0.9829 0.2916 0.4869 0.095 Uiso 1 1 calc R U . . .
H70 H 1.0119 0.3257 0.5559 0.095 Uiso 1 1 calc R U . . .
C27 C 0.94738(12) 0.42814(9) 0.53850(14) 0.0576(5) Uani 1 1 d . . . . .
H19 H 0.9602 0.4257 0.5899 0.086 Uiso 1 1 calc R U . . .
H28 H 0.9085 0.4529 0.5338 0.086 Uiso 1 1 calc R U . . .
H24 H 0.9836 0.4448 0.5101 0.086 Uiso 1 1 calc R U . . .
C12 C 0.60527(12) 0.40128(11) 0.23771(12) 0.0590(5) Uani 1 1 d . . . . .
H2 H 0.5857 0.4241 0.1981 0.088 Uiso 1 1 calc R U . . .
H36 H 0.5883 0.4151 0.2846 0.088 Uiso 1 1 calc R U . . .
H22 H 0.5939 0.3602 0.2314 0.088 Uiso 1 1 calc R U . . .
C35 C 0.59905(11) 0.46643(11) 0.46972(11) 0.0545(5) Uani 1 1 d . . . . .
H6 H 0.5500 0.4689 0.4720 0.065 Uiso 1 1 calc R U . . .
C30 C 0.69002(13) 0.21779(9) 0.53655(16) 0.0657(6) Uani 1 1 d . . . . .
H25 H 0.7232 0.2012 0.5039 0.099 Uiso 1 1 calc R U . . .
H53 H 0.6461 0.2091 0.5176 0.099 Uiso 1 1 calc R U . . .
H18 H 0.6949 0.2008 0.5853 0.099 Uiso 1 1 calc R U . . .
C29 C 0.64459(11) 0.30908(11) 0.58760(12) 0.0578(5) Uani 1 1 d . . . . .
H51 H 0.6474 0.2933 0.6371 0.087 Uiso 1 1 calc R U . . .
H12 H 0.6019 0.2990 0.5663 0.087 Uiso 1 1 calc R U . . .
H42 H 0.6492 0.3515 0.5893 0.087 Uiso 1 1 calc R U . . .
C34 C 0.58799(13) 0.30959(12) 0.39025(13) 0.0673(6) Uani 1 1 d . . . . .
H5 H 0.6334 0.3112 0.3726 0.101 Uiso 1 1 calc R U . . .
H23 H 0.5583 0.3026 0.3491 0.101 Uiso 1 1 calc R U . . .
H61 H 0.5836 0.2780 0.4257 0.101 Uiso 1 1 calc R U . . .
C11 C 0.70472(13) 0.39026(11) 0.16117(15) 0.0659(6) Uani 1 1 d D . . . .
H54 H 0.6857 0.3526 0.1479 0.099 Uiso 1 1 calc R U . . .
H44 H 0.7527 0.3871 0.1623 0.099 Uiso 1 1 calc R U . . .
H50 H 0.6917 0.4195 0.1251 0.099 Uiso 1 1 calc DR U . . .
C9 C 0.87956(16) 0.59033(13) 0.3378(2) 0.0921(11) Uani 1 1 d . . . . .
H3 H 0.9167 0.5966 0.3708 0.138 Uiso 1 1 calc R U . . .
H40 H 0.8594 0.6278 0.3258 0.138 Uiso 1 1 calc R U . . .
H32 H 0.8951 0.5716 0.2930 0.138 Uiso 1 1 calc R U . . .
C36 C 0.62399(18) 0.47359(11) 0.54611(12) 0.0764(8) Uani 1 1 d . . . . .
H52 H 0.6052 0.4432 0.5772 0.115 Uiso 1 1 calc R U . . .
H39 H 0.6111 0.5118 0.5647 0.115 Uiso 1 1 calc R U . . .
H55 H 0.6720 0.4704 0.5463 0.115 Uiso 1 1 calc R U . . .
C33 C 0.49948(12) 0.37144(17) 0.44767(16) 0.0879(10) Uani 1 1 d . . . . .
H65 H 0.4894 0.3426 0.4854 0.132 Uiso 1 1 calc R U . . .
H31 H 0.4716 0.3645 0.4050 0.132 Uiso 1 1 calc R U . . .
H66 H 0.4911 0.4105 0.4667 0.132 Uiso 1 1 calc R U . . .
C8 C 0.8041(2) 0.57857(11) 0.44631(16) 0.0904(11) Uani 1 1 d . . . . .
H14 H 0.8417 0.5862 0.4783 0.136 Uiso 1 1 calc R U . . .
H69 H 0.7736 0.5520 0.4707 0.136 Uiso 1 1 calc R U . . .
H60 H 0.7816 0.6152 0.4354 0.136 Uiso 1 1 calc R U . . .
C38 C 0.5021(5) 0.56112(18) 0.2250(5) 0.077(3) Uani 0.5 1 d G U P A -1
H35 H 0.5028 0.5257 0.1984 0.093 Uiso 0.5 1 calc R U P A -1
C39 C 0.5031(4) 0.6139(3) 0.1881(3) 0.076(2) Uani 0.5 1 d G U P A -1
H8 H 0.5045 0.6145 0.1363 0.091 Uiso 0.5 1 calc R U P A -1
C40 C 0.5021(6) 0.66574(18) 0.2270(4) 0.081(4) Uani 0.5 1 d G U P A -1
H11 H 0.5028 0.7018 0.2018 0.097 Uiso 0.5 1 calc R U P A -1
C40A C 0.5001(7) 0.6648(2) 0.3027(4) 0.079(3) Uani 0.5 1 d G U P A -1
H13 H 0.4994 0.7002 0.3293 0.095 Uiso 0.5 1 calc R U P A -1
C39A C 0.4991(5) 0.6120(4) 0.3396(3) 0.097(3) Uani 0.5 1 d G U P A -1
H15 H 0.4977 0.6114 0.3914 0.117 Uiso 0.5 1 calc R U P A -1
C38A C 0.5001(6) 0.5602(2) 0.3007(5) 0.108(4) Uani 0.5 1 d G U P A -1
H17 H 0.4994 0.5241 0.3259 0.129 Uiso 0.5 1 calc R U P A -1
C37 C 0.6221(2) 0.51627(13) 0.42469(15) 0.1063(14) Uani 1 1 d . . . . .
H71 H 0.6698 0.5136 0.4181 0.159 Uiso 1 1 calc R U . . .
H46 H 0.6113 0.5528 0.4494 0.159 Uiso 1 1 calc R U . . .
H26 H 0.6005 0.5152 0.3770 0.159 Uiso 1 1 calc R U . . .
H1 H 0.7823(9) 0.4480(8) 0.4954(10) 0.030(4) Uiso 1 1 d . . . . .
H30 H 0.8280(8) 0.4551(11) 0.1668(12) 0.064(7) Uiso 1 1 d D . . . .
H29 H 0.9057(9) 0.4435(12) 0.1705(15) 0.082(9) Uiso 1 1 d D . . . .
H27 H 0.8733(14) 0.4999(4) 0.2089(16) 0.077(8) Uiso 1 1 d D . . . .


_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
K1 Al1 3.8940(6) 7_565 ?
K1 C19 3.2248(15) 7_565 ?
K1 C24 3.2256(16) 7_565 ?
K1 C5 3.2570(18) . ?
K1 C20 3.1927(18) 7_565 ?
K1 C23 3.2556(19) 7_565 ?
K1 C4 3.047(2) . ?
K1 C3 3.237(2) . ?
K1 C21 3.218(2) 7_565 ?
K1 C22 3.275(2) 7_565 ?
K1 H30 2.89(3) . ?
K1 H27 2.86(3) . ?
Al1 K1 3.8940(6) 7_566 ?
Al1 O1 1.7329(13) . ?
Al1 N2 1.8722(13) . ?
Al1 N1 1.8779(14) . ?
Al1 H1 1.739(19) . ?
Si2 N2 1.7265(13) . ?
Si2 C17 1.872(2) . ?
Si2 C18 1.8780(19) . ?
Si2 C16 1.876(2) . ?
Si1 N1 1.7264(14) . ?
Si1 C15 1.869(2) . ?
Si1 C13 1.885(2) . ?
Si1 C14 1.891(2) . ?
O1 C31 1.348(2) . ?
N2 C19 1.4339(19) . ?
N1 C1 1.4344(19) . ?
C19 K1 3.2247(15) 7_566 ?
C19 C24 1.420(2) . ?
C19 C20 1.416(2) . ?
C1 C6 1.416(2) . ?
C1 C2 1.414(2) . ?
C6 C5 1.399(2) . ?
C6 C10 1.522(2) . ?
C24 K1 3.2256(16) 7_566 ?
C24 C28 1.518(3) . ?
C24 C23 1.395(2) . ?
C5 H21 0.9500 . ?
C5 C4 1.382(3) . ?
C20 K1 3.1926(18) 7_566 ?
C20 C25 1.517(3) . ?
C20 C21 1.403(2) . ?
C28 H37 1.0000 . ?
C28 C30 1.524(3) . ?
C28 C29 1.522(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.519(3) . ?
C23 K1 3.2555(19) 7_566 ?
C23 H41 0.9500 . ?
C23 C22 1.377(3) . ?
C4 H34 0.9500 . ?
C4 C3 1.380(3) . ?
C31 C32 1.338(3) . ?
C31 C35 1.518(3) . ?
C10 H43 1.0000 . ?
C10 C12 1.526(3) . ?
C10 C11 1.523(3) . ?
C25 H9 1.0000 . ?
C25 C26 1.528(3) . ?
C25 C27 1.532(3) . ?
C3 H59 0.9500 . ?
C17 H4 0.9800 . ?
C17 H16 0.9800 . ?
C17 H10 0.9800 . ?
C21 K1 3.218(2) 7_566 ?
C21 H20 0.9500 . ?
C21 C22 1.375(3) . ?
C18 H33 0.9800 . ?
C18 H47 0.9800 . ?
C18 H62 0.9800 . ?
C22 K1 3.275(2) 7_566 ?
C22 H48 0.9500 . ?
C32 C34 1.504(4) . ?
C32 C33 1.506(3) . ?
C15 H63 0.9900 . ?
C15 H57 0.9900 . ?
C15 C16 1.552(3) . ?
C16 H64 0.9900 . ?
C16 H49 0.9900 . ?
C13 H45 0.9800 . ?
C13 H56 0.9800 . ?
C13 H58 0.9800 . ?
C14 H30 0.979(5) . ?
C14 H29 0.978(5) . ?
C14 H27 0.979(5) . ?
C7 H7 1.0000 . ?
C7 C9 1.542(4) . ?
C7 C8 1.530(4) . ?
C26 H67 0.9800 . ?
C26 H68 0.9800 . ?
C26 H70 0.9800 . ?
C27 H19 0.9800 . ?
C27 H28 0.9800 . ?
C27 H24 0.9800 . ?
C12 H2 0.9800 . ?
C12 H36 0.9800 . ?
C12 H22 0.9800 . ?
C35 H6 1.0000 . ?
C35 C36 1.499(3) . ?
C35 C37 1.489(4) . ?
C30 H25 0.9800 . ?
C30 H53 0.9800 . ?
C30 H18 0.9800 . ?
C29 H51 0.9800 . ?
C29 H12 0.9800 . ?
C29 H42 0.9800 . ?
C34 H5 0.9800 . ?
C34 H23 0.9800 . ?
C34 H61 0.9800 . ?
C11 H54 0.9800 . ?
C11 H44 0.9800 . ?
C11 H50 0.9800 . ?
C9 H3 0.9800 . ?
C9 H40 0.9800 . ?
C9 H32 0.9800 . ?
C36 H52 0.9800 . ?
C36 H39 0.9800 . ?
C36 H55 0.9800 . ?
C33 H65 0.9800 . ?
C33 H31 0.9800 . ?
C33 H66 0.9800 . ?
C8 H14 0.9800 . ?
C8 H69 0.9800 . ?
C8 H60 0.9800 . ?
C38 H35 0.9500 . ?
C38 C39 1.3900 . ?
C38 C38A 1.3900 . ?
C39 H8 0.9500 . ?
C39 C40 1.3900 . ?
C40 H11 0.9500 . ?
C40 C40A 1.3900 . ?
C40A H13 0.9500 . ?
C40A C39A 1.3900 . ?
C39A H15 0.9500 . ?
C39A C38A 1.3900 . ?
C38A H17 0.9500 . ?
C37 H71 0.9800 . ?
C37 H46 0.9800 . ?
C37 H26 0.9800 . ?

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
Al1 K1 H30 113.6(4) 7_565 . ?
Al1 K1 H27 129.9(5) 7_565 . ?
C19 K1 Al1 45.24(3) 7_565 7_565 ?
C19 K1 C24 25.43(4) 7_565 7_565 ?
C19 K1 C5 143.09(5) 7_565 . ?
C19 K1 C23 44.07(4) 7_565 7_565 ?
C19 K1 C3 125.59(4) 7_565 . ?
C19 K1 C22 51.41(4) 7_565 7_565 ?
C19 K1 H30 139.7(5) 7_565 . ?
C19 K1 H27 126.3(5) 7_565 . ?
C24 K1 Al1 59.75(3) 7_565 7_565 ?
C24 K1 C5 119.35(5) 7_565 . ?
C24 K1 C23 24.86(4) 7_565 7_565 ?
C24 K1 C3 103.10(4) 7_565 . ?
C24 K1 C22 43.74(5) 7_565 7_565 ?
C24 K1 H30 164.4(5) 7_565 . ?
C24 K1 H27 139.7(3) 7_565 . ?
C5 K1 Al1 124.14(3) . 7_565 ?
C5 K1 C22 118.62(5) . 7_565 ?
C5 K1 H30 76.2(5) . . ?
C5 K1 H27 88.5(6) . . ?
C20 K1 Al1 61.22(3) 7_565 7_565 ?
C20 K1 C19 25.49(4) 7_565 7_565 ?
C20 K1 C24 44.61(5) 7_565 7_565 ?
C20 K1 C5 160.98(5) 7_565 . ?
C20 K1 C23 51.09(5) 7_565 7_565 ?
C20 K1 C3 122.91(5) 7_565 . ?
C20 K1 C21 25.28(4) 7_565 7_565 ?
C20 K1 C22 44.01(5) 7_565 7_565 ?
C20 K1 H30 120.0(4) 7_565 . ?
C20 K1 H27 100.9(5) 7_565 . ?
C23 K1 Al1 84.39(3) 7_565 7_565 ?
C23 K1 C5 109.93(5) 7_565 . ?
C23 K1 C22 24.34(5) 7_565 7_565 ?
C23 K1 H30 154.2(2) 7_565 . ?
C23 K1 H27 122.2(2) 7_565 . ?
C4 K1 Al1 131.41(4) . 7_565 ?
C4 K1 C19 125.82(5) . 7_565 ?
C4 K1 C24 100.39(5) . 7_565 ?
C4 K1 C5 25.04(5) . . ?
C4 K1 C20 136.35(5) . 7_565 ?
C4 K1 C23 86.13(5) . 7_565 ?
C4 K1 C3 25.15(6) . . ?
C4 K1 C21 116.92(6) . 7_565 ?
C4 K1 C22 93.70(6) . 7_565 ?
C4 K1 H30 94.2(5) . . ?
C4 K1 H27 94.8(6) . . ?
C3 K1 Al1 153.22(4) . 7_565 ?
C3 K1 C5 43.00(5) . . ?
C3 K1 C23 81.53(5) . 7_565 ?
C3 K1 C22 79.40(5) . 7_565 ?
C3 K1 H30 87.9(5) . . ?
C3 K1 H27 76.7(6) . . ?
C21 K1 Al1 86.03(3) 7_565 7_565 ?
C21 K1 C19 44.40(4) 7_565 7_565 ?
C21 K1 C24 51.17(5) 7_565 7_565 ?
C21 K1 C5 141.03(5) 7_565 . ?
C21 K1 C23 43.01(5) 7_565 7_565 ?
C21 K1 C3 98.76(5) 7_565 . ?
C21 K1 C22 24.43(5) 7_565 7_565 ?
C21 K1 H30 116.8(3) 7_565 . ?
C21 K1 H27 88.6(4) 7_565 . ?
C22 K1 Al1 96.62(3) 7_565 7_565 ?
C22 K1 H30 130.3(2) 7_565 . ?
C22 K1 H27 98.5(2) 7_565 . ?
H30 K1 H27 32.0(3) . . ?
K1 Al1 H1 29.0(6) 7_566 . ?
O1 Al1 K1 98.24(5) . 7_566 ?
O1 Al1 N2 114.23(6) . . ?
O1 Al1 N1 107.12(6) . . ?
O1 Al1 H1 106.0(6) . . ?
N2 Al1 K1 82.05(4) . 7_566 ?
N2 Al1 N1 111.71(6) . . ?
N2 Al1 H1 103.8(6) . . ?
N1 Al1 K1 141.56(5) . 7_566 ?
N1 Al1 H1 114.0(6) . . ?
N2 Si2 C17 111.03(9) . . ?
N2 Si2 C18 111.22(8) . . ?
N2 Si2 C16 114.42(8) . . ?
C17 Si2 C18 108.98(10) . . ?
C17 Si2 C16 105.90(11) . . ?
C16 Si2 C18 104.93(10) . . ?
N1 Si1 C15 112.99(8) . . ?
N1 Si1 C13 114.96(9) . . ?
N1 Si1 C14 110.16(8) . . ?
C15 Si1 C13 107.23(11) . . ?
C15 Si1 C14 106.60(10) . . ?
C13 Si1 C14 104.22(10) . . ?
C31 O1 Al1 159.08(13) . . ?
Si2 N2 Al1 127.64(7) . . ?
C19 N2 Al1 115.56(10) . . ?
C19 N2 Si2 116.71(10) . . ?
Si1 N1 Al1 130.02(8) . . ?
C1 N1 Al1 113.61(10) . . ?
C1 N1 Si1 115.55(10) . . ?
N2 C19 K1 117.00(9) . 7_566 ?
C24 C19 K1 77.32(9) . 7_566 ?
C24 C19 N2 120.83(15) . . ?
C20 C19 K1 75.99(9) . 7_566 ?
C20 C19 N2 120.72(15) . . ?
C20 C19 C24 118.44(14) . . ?
C6 C1 N1 120.48(14) . . ?
C2 C1 N1 120.69(14) . . ?
C2 C1 C6 118.83(14) . . ?
C1 C6 C10 122.09(14) . . ?
C5 C6 C1 118.92(15) . . ?
C5 C6 C10 118.95(16) . . ?
C19 C24 K1 77.25(9) . 7_566 ?
C19 C24 C28 122.59(14) . . ?
C28 C24 K1 115.00(11) . 7_566 ?
C23 C24 K1 78.77(10) . 7_566 ?
C23 C24 C19 119.46(17) . . ?
C23 C24 C28 117.94(16) . . ?
K1 C5 H21 105.5 . . ?
C6 C5 K1 95.74(11) . . ?
C6 C5 H21 119.0 . . ?
C4 C5 K1 68.94(11) . . ?
C4 C5 C6 122.06(17) . . ?
C4 C5 H21 119.0 . . ?
C19 C20 K1 78.52(10) . 7_566 ?
C19 C20 C25 121.79(15) . . ?
C25 C20 K1 113.46(11) . 7_566 ?
C21 C20 K1 78.38(11) . 7_566 ?
C21 C20 C19 119.46(17) . . ?
C21 C20 C25 118.75(17) . . ?
C24 C28 H37 107.8 . . ?
C24 C28 C30 111.59(17) . . ?
C24 C28 C29 112.69(16) . . ?
C30 C28 H37 107.8 . . ?
C29 C28 H37 107.8 . . ?
C29 C28 C30 108.92(18) . . ?
C1 C2 C7 122.39(16) . . ?
C3 C2 C1 119.92(17) . . ?
C3 C2 C7 117.64(17) . . ?
K1 C23 H41 116.4 7_566 . ?
C24 C23 K1 76.37(10) . 7_566 ?
C24 C23 H41 119.1 . . ?
C22 C23 K1 78.61(12) . 7_566 ?
C22 C23 C24 121.79(18) . . ?
C22 C23 H41 119.1 . . ?
K1 C4 H34 98.7 . . ?
C5 C4 K1 86.02(11) . . ?
C5 C4 H34 120.5 . . ?
C3 C4 K1 85.15(13) . . ?
C3 C4 C5 118.99(16) . . ?
C3 C4 H34 120.5 . . ?
O1 C31 C35 116.27(17) . . ?
C32 C31 O1 121.26(19) . . ?
C32 C31 C35 122.45(19) . . ?
C6 C10 H43 107.6 . . ?
C6 C10 C12 112.37(17) . . ?
C6 C10 C11 112.94(17) . . ?
C12 C10 H43 107.6 . . ?
C11 C10 H43 107.6 . . ?
C11 C10 C12 108.60(17) . . ?
C20 C25 H9 107.4 . . ?
C20 C25 C26 112.37(17) . . ?
C20 C25 C27 111.33(17) . . ?
C26 C25 H9 107.4 . . ?
C26 C25 C27 110.60(18) . . ?
C27 C25 H9 107.4 . . ?
K1 C3 H59 105.4 . . ?
C2 C3 K1 94.93(12) . . ?
C2 C3 H59 119.4 . . ?
C4 C3 K1 69.71(11) . . ?
C4 C3 C2 121.27(18) . . ?
C4 C3 H59 119.4 . . ?
Si2 C17 H4 109.5 . . ?
Si2 C17 H16 109.5 . . ?
Si2 C17 H10 109.5 . . ?
H4 C17 H16 109.5 . . ?
H4 C17 H10 109.5 . . ?
H16 C17 H10 109.5 . . ?
K1 C21 H20 114.7 7_566 . ?
C20 C21 K1 76.35(11) . 7_566 ?
C20 C21 H20 119.2 . . ?
C22 C21 K1 80.09(13) . 7_566 ?
C22 C21 C20 121.56(18) . . ?
C22 C21 H20 119.2 . . ?
Si2 C18 H33 109.5 . . ?
Si2 C18 H47 109.5 . . ?
Si2 C18 H62 109.5 . . ?
H33 C18 H47 109.5 . . ?
H33 C18 H62 109.5 . . ?
H47 C18 H62 109.5 . . ?
K1 C22 H48 118.0 7_566 . ?
C23 C22 K1 77.05(12) . 7_566 ?
C23 C22 H48 120.4 . . ?
C21 C22 K1 75.48(12) . 7_566 ?
C21 C22 C23 119.22(17) . . ?
C21 C22 H48 120.4 . . ?
C31 C32 C34 121.38(19) . . ?
C31 C32 C33 124.5(3) . . ?
C34 C32 C33 114.1(2) . . ?
Si1 C15 H63 108.0 . . ?
Si1 C15 H57 108.0 . . ?
H63 C15 H57 107.3 . . ?
C16 C15 Si1 117.16(14) . . ?
C16 C15 H63 108.0 . . ?
C16 C15 H57 108.0 . . ?
Si2 C16 H64 107.8 . . ?
Si2 C16 H49 107.8 . . ?
C15 C16 Si2 118.22(14) . . ?
C15 C16 H64 107.8 . . ?
C15 C16 H49 107.8 . . ?
H64 C16 H49 107.1 . . ?
Si1 C13 H45 109.5 . . ?
Si1 C13 H56 109.5 . . ?
Si1 C13 H58 109.5 . . ?
H45 C13 H56 109.5 . . ?
H45 C13 H58 109.5 . . ?
H56 C13 H58 109.5 . . ?
Si1 C14 H30 114.2(16) . . ?
Si1 C14 H29 104.7(18) . . ?
Si1 C14 H27 108.4(18) . . ?
H30 C14 H29 110(2) . . ?
H30 C14 H27 108(2) . . ?
H29 C14 H27 111(2) . . ?
C2 C7 H7 107.5 . . ?
C2 C7 C9 111.37(19) . . ?
C2 C7 C8 111.9(2) . . ?
C9 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C8 C7 C9 110.7(2) . . ?
C25 C26 H67 109.5 . . ?
C25 C26 H68 109.5 . . ?
C25 C26 H70 109.5 . . ?
H67 C26 H68 109.5 . . ?
H67 C26 H70 109.5 . . ?
H68 C26 H70 109.5 . . ?
C25 C27 H19 109.5 . . ?
C25 C27 H28 109.5 . . ?
C25 C27 H24 109.5 . . ?
H19 C27 H28 109.5 . . ?
H19 C27 H24 109.5 . . ?
H28 C27 H24 109.5 . . ?
C10 C12 H2 109.5 . . ?
C10 C12 H36 109.5 . . ?
C10 C12 H22 109.5 . . ?
H2 C12 H36 109.5 . . ?
H2 C12 H22 109.5 . . ?
H36 C12 H22 109.5 . . ?
C31 C35 H6 107.0 . . ?
C36 C35 C31 112.97(18) . . ?
C36 C35 H6 107.0 . . ?
C37 C35 C31 113.32(18) . . ?
C37 C35 H6 107.0 . . ?
C37 C35 C36 109.1(3) . . ?
C28 C30 H25 109.5 . . ?
C28 C30 H53 109.5 . . ?
C28 C30 H18 109.5 . . ?
H25 C30 H53 109.5 . . ?
H25 C30 H18 109.5 . . ?
H53 C30 H18 109.5 . . ?
C28 C29 H51 109.5 . . ?
C28 C29 H12 109.5 . . ?
C28 C29 H42 109.5 . . ?
H51 C29 H12 109.5 . . ?
H51 C29 H42 109.5 . . ?
H12 C29 H42 109.5 . . ?
C32 C34 H5 109.5 . . ?
C32 C34 H23 109.5 . . ?
C32 C34 H61 109.5 . . ?
H5 C34 H23 109.5 . . ?
H5 C34 H61 109.5 . . ?
H23 C34 H61 109.5 . . ?
C10 C11 H54 109.5 . . ?
C10 C11 H44 109.5 . . ?
C10 C11 H50 109.5 . . ?
H54 C11 H44 109.5 . . ?
H54 C11 H50 109.5 . . ?
H44 C11 H50 109.5 . . ?
C7 C9 H3 109.5 . . ?
C7 C9 H40 109.5 . . ?
C7 C9 H32 109.5 . . ?
H3 C9 H40 109.5 . . ?
H3 C9 H32 109.5 . . ?
H40 C9 H32 109.5 . . ?
C35 C36 H52 109.5 . . ?
C35 C36 H39 109.5 . . ?
C35 C36 H55 109.5 . . ?
H52 C36 H39 109.5 . . ?
H52 C36 H55 109.5 . . ?
H39 C36 H55 109.5 . . ?
C32 C33 H65 109.5 . . ?
C32 C33 H31 109.5 . . ?
C32 C33 H66 109.5 . . ?
H65 C33 H31 109.5 . . ?
H65 C33 H66 109.5 . . ?
H31 C33 H66 109.5 . . ?
C7 C8 H14 109.5 . . ?
C7 C8 H69 109.5 . . ?
C7 C8 H60 109.5 . . ?
H14 C8 H69 109.5 . . ?
H14 C8 H60 109.5 . . ?
H69 C8 H60 109.5 . . ?
C39 C38 H35 120.0 . . ?
C39 C38 C38A 120.0 . . ?
C38A C38 H35 120.0 . . ?
C38 C39 H8 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H8 120.0 . . ?
C39 C40 H11 120.0 . . ?
C40A C40 C39 120.0 . . ?
C40A C40 H11 120.0 . . ?
C40 C40A H13 120.0 . . ?
C40 C40A C39A 120.0 . . ?
C39A C40A H13 120.0 . . ?
C40A C39A H15 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H15 120.0 . . ?
C38 C38A H17 120.0 . . ?
C39A C38A C38 120.0 . . ?
C39A C38A H17 120.0 . . ?
C35 C37 H71 109.5 . . ?
C35 C37 H46 109.5 . . ?
C35 C37 H26 109.5 . . ?
H71 C37 H46 109.5 . . ?
H71 C37 H26 109.5 . . ?
H46 C37 H26 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 Al1 O1 C31 21.2(4) 7_566 . . . ?
K1 Al1 N2 Si2 179.64(10) 7_566 . . . ?
K1 Al1 N2 C19 3.27(11) 7_566 . . . ?
K1 Al1 N1 Si1 83.48(11) 7_566 . . . ?
K1 Al1 N1 C1 -85.50(12) 7_566 . . . ?
K1 C19 C24 C28 111.69(15) 7_566 . . . ?
K1 C19 C24 C23 -69.07(15) 7_566 . . . ?
K1 C19 C20 C25 -110.62(16) 7_566 . . . ?
K1 C19 C20 C21 69.46(16) 7_566 . . . ?
K1 C24 C28 C30 -161.08(14) 7_566 . . . ?
K1 C24 C28 C29 -38.16(18) 7_566 . . . ?
K1 C24 C23 C22 -67.09(19) 7_566 . . . ?
K1 C5 C4 C3 -82.22(18) . . . . ?
K1 C20 C25 C26 150.80(14) 7_566 . . . ?
K1 C20 C25 C27 26.11(18) 7_566 . . . ?
K1 C20 C21 C22 69.08(19) 7_566 . . . ?
K1 C23 C22 C21 -64.95(19) 7_566 . . . ?
K1 C4 C3 C2 -83.26(19) . . . . ?
K1 C21 C22 C23 65.79(19) 7_566 . . . ?
Al1 O1 C31 C32 -141.9(3) . . . . ?
Al1 O1 C31 C35 39.8(4) . . . . ?
Al1 N2 C19 K1 -4.39(15) . . . 7_566 ?
Al1 N2 C19 C24 86.60(16) . . . . ?
Al1 N2 C19 C20 -93.63(16) . . . . ?
Al1 N1 C1 C6 -91.65(15) . . . . ?
Al1 N1 C1 C2 87.69(17) . . . . ?
Si2 N2 C19 K1 178.82(6) . . . 7_566 ?
Si2 N2 C19 C24 -90.19(16) . . . . ?
Si2 N2 C19 C20 89.58(16) . . . . ?
Si1 N1 C1 C6 97.68(15) . . . . ?
Si1 N1 C1 C2 -82.97(17) . . . . ?
Si1 C15 C16 Si2 72.9(2) . . . . ?
O1 Al1 N2 Si2 84.15(11) . . . . ?
O1 Al1 N2 C19 -92.23(13) . . . . ?
O1 Al1 N1 Si1 -147.53(10) . . . . ?
O1 Al1 N1 C1 43.49(12) . . . . ?
O1 C31 C32 C34 -1.3(3) . . . . ?
O1 C31 C32 C33 178.6(2) . . . . ?
O1 C31 C35 C36 -73.5(3) . . . . ?
O1 C31 C35 C37 51.1(3) . . . . ?
N2 Al1 O1 C31 106.2(4) . . . . ?
N2 Al1 N1 Si1 -21.73(12) . . . . ?
N2 Al1 N1 C1 169.28(10) . . . . ?
N2 Si2 C16 C15 -68.7(2) . . . . ?
N2 C19 C24 K1 -114.06(13) . . . 7_566 ?
N2 C19 C24 C28 -2.4(2) . . . . ?
N2 C19 C24 C23 176.87(15) . . . . ?
N2 C19 C20 K1 113.33(13) . . . 7_566 ?
N2 C19 C20 C25 2.7(2) . . . . ?
N2 C19 C20 C21 -177.20(16) . . . . ?
N1 Al1 O1 C31 -129.5(4) . . . . ?
N1 Al1 N2 Si2 -37.63(12) . . . . ?
N1 Al1 N2 C19 145.99(11) . . . . ?
N1 Si1 C15 C16 -74.27(19) . . . . ?
N1 C1 C6 C5 179.09(14) . . . . ?
N1 C1 C6 C10 1.4(2) . . . . ?
N1 C1 C2 C3 -178.45(16) . . . . ?
N1 C1 C2 C7 -0.9(3) . . . . ?
C19 C24 C28 C30 108.4(2) . . . . ?
C19 C24 C28 C29 -128.68(18) . . . . ?
C19 C24 C23 K1 68.25(14) . . . 7_566 ?
C19 C24 C23 C22 1.2(3) . . . . ?
C19 C20 C25 C26 -118.41(19) . . . . ?
C19 C20 C25 C27 116.89(19) . . . . ?
C19 C20 C21 K1 -69.54(15) . . . 7_566 ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C1 C6 C5 K1 67.91(14) . . . . ?
C1 C6 C5 C4 -0.8(3) . . . . ?
C1 C6 C10 C12 137.82(17) . . . . ?
C1 C6 C10 C11 -98.9(2) . . . . ?
C1 C2 C3 K1 -69.72(18) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 C2 C7 C9 120.4(2) . . . . ?
C1 C2 C7 C8 -115.1(2) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C6 C1 C2 C7 178.45(18) . . . . ?
C6 C5 C4 K1 83.41(16) . . . . ?
C6 C5 C4 C3 1.2(3) . . . . ?
C24 C19 C20 K1 -66.90(13) . . . 7_566 ?
C24 C19 C20 C25 -177.51(15) . . . . ?
C24 C19 C20 C21 2.6(2) . . . . ?
C24 C23 C22 K1 65.95(18) . . . 7_566 ?
C24 C23 C22 C21 1.0(3) . . . . ?
C5 C6 C10 C12 -39.9(2) . . . . ?
C5 C6 C10 C11 83.4(2) . . . . ?
C5 C4 C3 K1 82.73(17) . . . . ?
C5 C4 C3 C2 -0.5(3) . . . . ?
C20 C19 C24 K1 66.17(13) . . . 7_566 ?
C20 C19 C24 C28 177.86(15) . . . . ?
C20 C19 C24 C23 -2.9(2) . . . . ?
C20 C21 C22 K1 -67.14(18) . . . 7_566 ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C28 C24 C23 K1 -112.48(15) . . . 7_566 ?
C28 C24 C23 C22 -179.58(18) . . . . ?
C2 C1 C6 C5 -0.3(2) . . . . ?
C2 C1 C6 C10 -177.99(16) . . . . ?
C23 C24 C28 C30 -70.9(2) . . . . ?
C23 C24 C28 C29 52.1(2) . . . . ?
C10 C6 C5 K1 -114.29(14) . . . . ?
C10 C6 C5 C4 177.00(17) . . . . ?
C25 C20 C21 K1 110.53(15) . . . 7_566 ?
C25 C20 C21 C22 179.61(19) . . . . ?
C3 C2 C7 C9 -62.0(3) . . . . ?
C3 C2 C7 C8 62.5(3) . . . . ?
C17 Si2 N2 Al1 -54.10(13) . . . . ?
C17 Si2 N2 C19 122.24(13) . . . . ?
C17 Si2 C16 C15 53.95(19) . . . . ?
C21 C20 C25 C26 61.5(2) . . . . ?
C21 C20 C25 C27 -63.2(2) . . . . ?
C18 Si2 N2 Al1 -175.63(11) . . . . ?
C18 Si2 N2 C19 0.71(16) . . . . ?
C18 Si2 C16 C15 169.16(17) . . . . ?
C32 C31 C35 C36 108.2(3) . . . . ?
C32 C31 C35 C37 -127.2(3) . . . . ?
C15 Si1 N1 Al1 61.80(13) . . . . ?
C15 Si1 N1 C1 -129.39(12) . . . . ?
C16 Si2 N2 Al1 65.69(13) . . . . ?
C16 Si2 N2 C19 -117.97(13) . . . . ?
C13 Si1 N1 Al1 -61.74(13) . . . . ?
C13 Si1 N1 C1 107.07(13) . . . . ?
C13 Si1 C15 C16 53.43(19) . . . . ?
C14 Si1 N1 Al1 -179.10(12) . . . . ?
C14 Si1 N1 C1 -10.29(15) . . . . ?
C14 Si1 C15 C16 164.59(17) . . . . ?
C7 C2 C3 K1 112.62(17) . . . . ?
C7 C2 C3 C4 -178.2(2) . . . . ?
C35 C31 C32 C34 176.95(18) . . . . ?
C35 C31 C32 C33 -3.2(3) . . . . ?
C38 C39 C40 C40A 0.0 . . . . ?
C39 C38 C38A C39A 0.0 . . . . ?
C39 C40 C40A C39A 0.0 . . . . ?
C40 C40A C39A C38A 0.0 . . . . ?
C40A C39A C38A C38 0.0 . . . . ?
C38A C38 C39 C40 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_s20msh83-cpd11
_database_code_depnum_ccdc_archive 'CCDC 2167478'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H86 Al K N2 O4 Si2'
_chemical_formula_sum            'C64 H86 Al K N2 O4 Si2'
_chemical_formula_weight         1069.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   21.7511(4)
_cell_length_b                   13.3392(2)
_cell_length_c                   20.8348(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.877(2)
_cell_angle_gamma                90
_cell_volume                     5915.64(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10205
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0030
_cell_measurement_theta_min      4.3270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.426
_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_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.037
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15239
_diffrn_reflns_point_group_measured_fraction_full 0.684
_diffrn_reflns_point_group_measured_fraction_max 0.680
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.119
_diffrn_reflns_theta_min         3.911
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.365
_reflns_Friedel_fraction_full    0.371
_reflns_Friedel_fraction_max     0.364
_reflns_number_gt                7691
_reflns_number_total             7932
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1942 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         7932
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0731
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C10(H10), C25(H25), C7(H7), C28(H28), C60(H60a)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C16(H16a,H16b), C58(H58a,H58b), C64(H64a,H64b), C59(H59a,
 H59b), C63(H63a,H63b), C57(H57a,H57b), C62(H62a,H62b), C61(H61a,H61b)
2.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C39(H39), C37(H37), C36(H36), C4(H4), C42(H42), C5(H5), C38(H38),
 C3(H3), C44(H44), C45(H45), C56(H56), C23(H23), C43(H43), C55(H55), C49(H49),
 C53(H53), C54(H54), C52(H52), C50(H50), C47(H47), C22(H22), C21(H21), C46(H46),
  C48(H48)
2.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C14(H14a,H14b,H14c), C11(H11a,H11b,H11c), C18(H18a,H18b,
 H18c), C13(H13a,H13b,H13c), C27(H27a,H27b,H27c), C9(H9c,H9a,H9b), C26(H26a,
 H26b,H26c), C8(H8a,H8b,H8c), C17(H17a,H17b,H17c), C30(H30a,H30b,H30c),
 C29(H29a,H29b,H29c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.55660(2) 0.25809(4) 0.37892(2) 0.03218(12) Uani 1 1 d . . . . .
Al1 Al 0.42850(3) 0.29945(5) 0.49659(3) 0.01721(12) Uani 1 1 d . . . . .
Si1 Si 0.32935(3) 0.44886(5) 0.40956(3) 0.02488(13) Uani 1 1 d . . . . .
Si2 Si 0.29487(3) 0.18599(5) 0.47930(3) 0.02756(14) Uani 1 1 d . . . . .
O2 O 0.48107(7) 0.21613(12) 0.46662(7) 0.0216(3) Uani 1 1 d . . . . .
O1 O 0.47427(7) 0.35657(12) 0.56569(7) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.36219(8) 0.23880(14) 0.52689(8) 0.0212(4) Uani 1 1 d . . . . .
O3 O 0.58903(12) 0.11713(16) 0.30429(10) 0.0472(5) Uani 1 1 d . . . . .
N1 N 0.39622(8) 0.37397(14) 0.41969(8) 0.0193(3) Uani 1 1 d . . . . .
C40 C 0.59509(12) 0.55710(19) 0.61506(12) 0.0298(5) Uani 1 1 d . . . . .
H40 H 0.6326 0.5232 0.6304 0.036 Uiso 1 1 calc R U . . .
O4 O 0.65970(11) 0.3427(2) 0.36166(14) 0.0592(6) Uani 1 1 d . . . . .
C19 C 0.36567(10) 0.22397(18) 0.59653(10) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.41858(10) 0.30359(19) 0.31517(11) 0.0249(4) Uani 1 1 d . . . . .
C35 C 0.53996(11) 0.50199(17) 0.59290(10) 0.0222(4) Uani 1 1 d . . . . .
C6 C 0.47083(10) 0.45746(18) 0.35964(10) 0.0231(4) Uani 1 1 d . . . . .
C39 C 0.59507(14) 0.6614(2) 0.61465(13) 0.0353(6) Uani 1 1 d . . . . .
H39 H 0.6324 0.6962 0.6290 0.042 Uiso 1 1 calc R U . . .
C1 C 0.42918(10) 0.37793(17) 0.36589(10) 0.0208(4) Uani 1 1 d . . . . .
C31 C 0.53638(10) 0.38546(17) 0.59100(10) 0.0201(4) Uani 1 1 d . . . . .
C34 C 0.53347(10) 0.17226(16) 0.50155(10) 0.0209(4) Uani 1 1 d . . . . .
C37 C 0.48466(14) 0.6610(2) 0.57227(12) 0.0346(6) Uani 1 1 d . . . . .
H37 H 0.4471 0.6954 0.5583 0.042 Uiso 1 1 calc R U . . .
C36 C 0.48485(11) 0.55648(18) 0.57201(10) 0.0262(5) Uani 1 1 d . . . . .
H36 H 0.4473 0.5223 0.5575 0.031 Uiso 1 1 calc R U . . .
C12 C 0.55541(12) 0.5627(2) 0.43051(12) 0.0314(5) Uani 1 1 d . . . . .
H12A H 0.5705 0.5936 0.3951 0.047 Uiso 1 1 calc R U . . .
H12B H 0.5773 0.5006 0.4420 0.047 Uiso 1 1 calc R U . . .
H12C H 0.5627 0.6066 0.4678 0.047 Uiso 1 1 calc R U . . .
C4 C 0.48791(12) 0.3916(2) 0.25592(11) 0.0310(5) Uani 1 1 d . . . . .
H4 H 0.5068 0.3962 0.2199 0.037 Uiso 1 1 calc R U . . .
C32 C 0.57802(10) 0.33967(16) 0.54341(10) 0.0203(4) Uani 1 1 d . . . . .
H32 H 0.5568 0.3595 0.4991 0.024 Uiso 1 1 calc R U . . .
C10 C 0.48462(11) 0.54207(18) 0.40905(11) 0.0262(5) Uani 1 1 d . . . . .
H10 H 0.4684 0.5233 0.4479 0.031 Uiso 1 1 calc R U . . .
C42 C 0.51566(11) 0.28829(18) 0.68913(11) 0.0263(5) Uani 1 1 d . . . . .
H42 H 0.4751 0.2778 0.6653 0.032 Uiso 1 1 calc R U . . .
C5 C 0.49916(11) 0.46312(19) 0.30513(11) 0.0279(5) Uani 1 1 d . . . . .
H5 H 0.5261 0.5161 0.3019 0.034 Uiso 1 1 calc R U . . .
C38 C 0.53944(15) 0.71386(19) 0.59291(12) 0.0362(6) Uani 1 1 d . . . . .
H38 H 0.5393 0.7836 0.5923 0.043 Uiso 1 1 calc R U . . .
C33 C 0.57878(10) 0.22504(17) 0.54270(11) 0.0219(4) Uani 1 1 d . . . . .
C51 C 0.53942(10) 0.06432(17) 0.48452(10) 0.0227(4) Uani 1 1 d . . . . .
C24 C 0.38548(11) 0.1310(2) 0.62675(12) 0.0301(5) Uani 1 1 d . . . . .
C41 C 0.55726(10) 0.34406(17) 0.66150(10) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.44781(12) 0.3132(2) 0.26179(11) 0.0291(5) Uani 1 1 d . . . . .
H3 H 0.4400 0.2650 0.2289 0.035 Uiso 1 1 calc R U . . .
C15 C 0.25873(11) 0.3836(2) 0.42879(12) 0.0323(5) Uani 1 1 d . . . . .
H15A H 0.2595 0.3918 0.4752 0.039 Uiso 1 1 calc R U . . .
H15B H 0.2213 0.4170 0.4049 0.039 Uiso 1 1 calc R U . . .
C44 C 0.59287(12) 0.26237(19) 0.78827(11) 0.0293(5) Uani 1 1 d . . . . .
H44 H 0.6046 0.2349 0.8300 0.035 Uiso 1 1 calc R U . . .
C45 C 0.63502(12) 0.3183(2) 0.76227(12) 0.0337(6) Uani 1 1 d . . . . .
H45 H 0.6753 0.3291 0.7867 0.040 Uiso 1 1 calc R U . . .
C56 C 0.59740(11) 0.01673(18) 0.48696(11) 0.0277(5) Uani 1 1 d . . . . .
H56 H 0.6344 0.0530 0.5001 0.033 Uiso 1 1 calc R U . . .
C23 C 0.38405(13) 0.1166(2) 0.69301(13) 0.0384(6) Uani 1 1 d . . . . .
H23 H 0.3968 0.0552 0.7124 0.046 Uiso 1 1 calc R U . . .
C16 C 0.25312(12) 0.2717(2) 0.41253(12) 0.0348(6) Uani 1 1 d . . . . .
H16A H 0.2697 0.2599 0.3734 0.042 Uiso 1 1 calc R U . . .
H16B H 0.2089 0.2539 0.4024 0.042 Uiso 1 1 calc R U . . .
C14 C 0.33452(13) 0.5654(2) 0.46165(12) 0.0333(5) Uani 1 1 d . . . . .
H14A H 0.3434 0.5470 0.5072 0.050 Uiso 1 1 calc R U . . .
H14B H 0.2953 0.6008 0.4515 0.050 Uiso 1 1 calc R U . . .
H14C H 0.3675 0.6078 0.4528 0.050 Uiso 1 1 calc R U . . .
C43 C 0.53326(12) 0.24750(19) 0.75176(12) 0.0303(5) Uani 1 1 d . . . . .
H43 H 0.5045 0.2099 0.7690 0.036 Uiso 1 1 calc R U . . .
C25 C 0.32882(12) 0.4048(2) 0.61008(11) 0.0303(5) Uani 1 1 d . . . . .
H25 H 0.3358 0.4090 0.5652 0.036 Uiso 1 1 calc R U . . .
C55 C 0.60044(13) -0.0838(2) 0.47009(13) 0.0334(5) Uani 1 1 d . . . . .
H55 H 0.6393 -0.1146 0.4732 0.040 Uiso 1 1 calc R U . . .
C49 C 0.68780(12) 0.2235(2) 0.60319(14) 0.0394(6) Uani 1 1 d . . . . .
H49 H 0.7213 0.1921 0.6308 0.047 Uiso 1 1 calc R U . . .
C53 C 0.48811(13) -0.0907(2) 0.44336(14) 0.0364(6) Uani 1 1 d . . . . .
H53 H 0.4513 -0.1263 0.4279 0.044 Uiso 1 1 calc R U . . .
C7 C 0.37696(12) 0.2133(2) 0.31619(12) 0.0313(5) Uani 1 1 d . . . . .
H7 H 0.3628 0.2131 0.3579 0.038 Uiso 1 1 calc R U . . .
C20 C 0.34684(11) 0.3000(2) 0.63552(11) 0.0276(5) Uani 1 1 d . . . . .
C54 C 0.54591(13) -0.13796(18) 0.44866(14) 0.0352(5) Uani 1 1 d . . . . .
H54 H 0.5479 -0.2054 0.4379 0.042 Uiso 1 1 calc R U . . .
C52 C 0.48509(12) 0.00835(19) 0.46081(13) 0.0307(5) Uani 1 1 d . . . . .
H52 H 0.4460 0.0388 0.4567 0.037 Uiso 1 1 calc R U . . .
C50 C 0.63214(12) 0.17654(19) 0.58509(12) 0.0292(5) Uani 1 1 d . . . . .
H50 H 0.6277 0.1117 0.6000 0.035 Uiso 1 1 calc R U . . .
C47 C 0.64468(11) 0.37832(18) 0.55117(11) 0.0270(5) Uani 1 1 d . . . . .
H47 H 0.6510 0.4423 0.5360 0.032 Uiso 1 1 calc R U . . .
C22 C 0.36445(14) 0.1900(3) 0.73010(13) 0.0428(7) Uani 1 1 d . . . . .
H22 H 0.3636 0.1784 0.7739 0.051 Uiso 1 1 calc R U . . .
C21 C 0.34608(12) 0.2811(2) 0.70150(12) 0.0364(6) Uani 1 1 d . . . . .
H21 H 0.3329 0.3313 0.7265 0.044 Uiso 1 1 calc R U . . .
C11 C 0.45158(13) 0.63961(19) 0.38046(14) 0.0365(6) Uani 1 1 d . . . . .
H11A H 0.4697 0.6624 0.3447 0.055 Uiso 1 1 calc R U . . .
H11B H 0.4570 0.6901 0.4140 0.055 Uiso 1 1 calc R U . . .
H11C H 0.4076 0.6269 0.3649 0.055 Uiso 1 1 calc R U . . .
C46 C 0.61771(11) 0.3587(2) 0.69967(12) 0.0327(5) Uani 1 1 d . . . . .
H46 H 0.6467 0.3962 0.6827 0.039 Uiso 1 1 calc R U . . .
C18 C 0.30698(14) 0.0674(2) 0.43479(14) 0.0411(6) Uani 1 1 d . . . . .
H18A H 0.3388 0.0782 0.4097 0.062 Uiso 1 1 calc R U . . .
H18B H 0.2683 0.0488 0.4059 0.062 Uiso 1 1 calc R U . . .
H18C H 0.3200 0.0147 0.4660 0.062 Uiso 1 1 calc R U . . .
C48 C 0.69475(12) 0.3241(2) 0.57886(15) 0.0380(6) Uani 1 1 d . . . . .
H48 H 0.7347 0.3512 0.5826 0.046 Uiso 1 1 calc R U . . .
C13 C 0.30608(12) 0.4898(2) 0.32139(11) 0.0334(5) Uani 1 1 d . . . . .
H13A H 0.3428 0.5107 0.3061 0.050 Uiso 1 1 calc R U . . .
H13B H 0.2771 0.5448 0.3180 0.050 Uiso 1 1 calc R U . . .
H13C H 0.2865 0.4349 0.2951 0.050 Uiso 1 1 calc R U . . .
C58 C 0.62713(14) -0.0125(2) 0.24596(16) 0.0459(7) Uani 1 1 d . . . . .
H58A H 0.6021 -0.0590 0.2155 0.055 Uiso 1 1 calc R U . . .
H58B H 0.6682 -0.0419 0.2622 0.055 Uiso 1 1 calc R U . . .
C28 C 0.41118(13) 0.0465(2) 0.59145(13) 0.0355(6) Uani 1 1 d . . . . .
H28 H 0.4090 0.0674 0.5460 0.043 Uiso 1 1 calc R U . . .
C64 C 0.67171(16) 0.4130(3) 0.31528(19) 0.0530(8) Uani 1 1 d . . . . .
H64A H 0.6785 0.4791 0.3348 0.064 Uiso 1 1 calc R U . . .
H64B H 0.6366 0.4163 0.2782 0.064 Uiso 1 1 calc R U . . .
C27 C 0.36995(14) 0.4843(2) 0.65122(13) 0.0388(6) Uani 1 1 d . . . . .
H27A H 0.3602 0.4873 0.6941 0.058 Uiso 1 1 calc R U . . .
H27B H 0.3620 0.5485 0.6303 0.058 Uiso 1 1 calc R U . . .
H27C H 0.4134 0.4671 0.6551 0.058 Uiso 1 1 calc R U . . .
C59 C 0.63306(15) 0.0879(3) 0.21288(16) 0.0475(7) Uani 1 1 d . . . . .
H59A H 0.6758 0.1130 0.2242 0.057 Uiso 1 1 calc R U . . .
H59B H 0.6207 0.0822 0.1656 0.057 Uiso 1 1 calc R U . . .
C60 C 0.58847(16) 0.1551(2) 0.23993(14) 0.0411(6) Uani 1 1 d . . . . .
H60A H 0.5470 0.1356 0.2149 0.049 Uiso 1 1 calc R U . . .
C9 C 0.41267(15) 0.1152(2) 0.31133(14) 0.0398(6) Uani 1 1 d . . . . .
H9A H 0.4268 0.1138 0.2706 0.060 Uiso 1 1 calc R U . . .
H9B H 0.3853 0.0593 0.3131 0.060 Uiso 1 1 calc R U . . .
H9C H 0.4482 0.1113 0.3472 0.060 Uiso 1 1 calc R U . . .
C26 C 0.25915(14) 0.4285(3) 0.60809(16) 0.0464(7) Uani 1 1 d . . . . .
H26A H 0.2333 0.3789 0.5821 0.070 Uiso 1 1 calc R U . . .
H26B H 0.2492 0.4935 0.5891 0.070 Uiso 1 1 calc R U . . .
H26C H 0.2515 0.4277 0.6519 0.070 Uiso 1 1 calc R U . . .
C8 C 0.31853(14) 0.2161(3) 0.26002(14) 0.0453(7) Uani 1 1 d . . . . .
H8A H 0.2955 0.2768 0.2629 0.068 Uiso 1 1 calc R U . . .
H8B H 0.2923 0.1594 0.2635 0.068 Uiso 1 1 calc R U . . .
H8C H 0.3314 0.2139 0.2187 0.068 Uiso 1 1 calc R U . . .
C17 C 0.23636(13) 0.1543(3) 0.53079(14) 0.0426(7) Uani 1 1 d . . . . .
H17A H 0.2545 0.1067 0.5639 0.064 Uiso 1 1 calc R U . . .
H17B H 0.1995 0.1258 0.5035 0.064 Uiso 1 1 calc R U . . .
H17C H 0.2251 0.2140 0.5513 0.064 Uiso 1 1 calc R U . . .
C30 C 0.37268(19) -0.0506(2) 0.59043(19) 0.0577(9) Uani 1 1 d . . . . .
H30A H 0.3770 -0.0757 0.6343 0.087 Uiso 1 1 calc R U . . .
H30B H 0.3878 -0.0999 0.5639 0.087 Uiso 1 1 calc R U . . .
H30C H 0.3292 -0.0368 0.5725 0.087 Uiso 1 1 calc R U . . .
C29 C 0.48012(14) 0.0265(2) 0.62263(14) 0.0434(6) Uani 1 1 d . . . . .
H29A H 0.5041 0.0866 0.6213 0.065 Uiso 1 1 calc R U . . .
H29B H 0.4961 -0.0256 0.5988 0.065 Uiso 1 1 calc R U . . .
H29C H 0.4834 0.0060 0.6674 0.065 Uiso 1 1 calc R U . . .
C63 C 0.72925(19) 0.3774(4) 0.2940(2) 0.0694(11) Uani 1 1 d . . . . .
H63A H 0.7552 0.4336 0.2867 0.083 Uiso 1 1 calc R U . . .
H63B H 0.7182 0.3389 0.2538 0.083 Uiso 1 1 calc R U . . .
C57 C 0.5952(3) 0.0114(3) 0.30187(17) 0.0678(12) Uani 1 1 d . . . . .
H57A H 0.5541 -0.0201 0.2947 0.081 Uiso 1 1 calc R U . . .
H57B H 0.6200 -0.0133 0.3429 0.081 Uiso 1 1 calc R U . . .
C62 C 0.7631(2) 0.3132(3) 0.3487(2) 0.0681(11) Uani 1 1 d . . . . .
H62A H 0.8008 0.3463 0.3721 0.082 Uiso 1 1 calc R U . . .
H62B H 0.7747 0.2494 0.3322 0.082 Uiso 1 1 calc R U . . .
C61 C 0.71728(19) 0.2985(4) 0.3924(2) 0.0819(15) Uani 1 1 d . . . . .
H61A H 0.7114 0.2276 0.3993 0.098 Uiso 1 1 calc R U . . .
H61B H 0.7329 0.3298 0.4346 0.098 Uiso 1 1 calc R U . . .
H60B H 0.6074(18) 0.225(3) 0.2476(18) 0.049(10) Uiso 1 1 d . . . . .


_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
K1 O2 2.7544(16) . ?
K1 O3 2.627(2) . ?
K1 O4 2.601(2) . ?
K1 C2 3.083(2) . ?
K1 C6 3.226(2) . ?
K1 C1 3.162(2) . ?
K1 C34 2.936(2) . ?
K1 C4 3.224(2) . ?
K1 C5 3.258(2) . ?
K1 C33 3.375(2) . ?
K1 C3 3.117(2) . ?
K1 C60 3.403(3) . ?
Al1 O2 1.7962(16) . ?
Al1 O1 1.7477(15) . ?
Al1 N2 1.8729(19) . ?
Al1 N1 1.8934(18) . ?
Si1 N1 1.7412(18) . ?
Si1 C15 1.879(3) . ?
Si1 C14 1.886(3) . ?
Si1 C13 1.883(2) . ?
Si2 N2 1.7395(18) . ?
Si2 C16 1.883(3) . ?
Si2 C18 1.879(3) . ?
Si2 C17 1.874(3) . ?
O2 C34 1.353(3) . ?
O1 C31 1.400(2) . ?
N2 C19 1.451(3) . ?
O3 C60 1.431(3) . ?
O3 C57 1.419(4) . ?
N1 C1 1.451(3) . ?
C40 H40 0.9300 . ?
C40 C35 1.401(3) . ?
C40 C39 1.392(4) . ?
O4 C64 1.409(4) . ?
O4 C61 1.413(4) . ?
C19 C24 1.417(3) . ?
C19 C20 1.412(3) . ?
C2 C1 1.433(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.510(3) . ?
C35 C31 1.557(3) . ?
C35 C36 1.393(3) . ?
C6 C1 1.418(3) . ?
C6 C10 1.515(3) . ?
C6 C5 1.401(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.390(4) . ?
C31 C32 1.596(3) . ?
C31 C41 1.547(3) . ?
C34 C33 1.362(3) . ?
C34 C51 1.495(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.395(3) . ?
C37 C38 1.375(4) . ?
C36 H36 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C10 1.537(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C3 1.384(4) . ?
C32 H32 0.9800 . ?
C32 C33 1.529(3) . ?
C32 C47 1.516(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.545(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.385(3) . ?
C42 C43 1.393(3) . ?
C5 H5 0.9300 . ?
C38 H38 0.9300 . ?
C33 C50 1.457(3) . ?
C51 C56 1.403(3) . ?
C51 C52 1.399(3) . ?
C24 C23 1.400(3) . ?
C24 C28 1.515(4) . ?
C41 C46 1.403(3) . ?
C3 H3 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.531(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.377(4) . ?
C44 C43 1.376(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.391(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.369(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C43 H43 0.9300 . ?
C25 H25 0.9800 . ?
C25 C20 1.518(4) . ?
C25 C27 1.531(4) . ?
C25 C26 1.540(4) . ?
C55 H55 0.9300 . ?
C55 C54 1.382(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.346(4) . ?
C49 C48 1.453(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(4) . ?
C53 C52 1.376(4) . ?
C7 H7 0.9800 . ?
C7 C9 1.535(4) . ?
C7 C8 1.541(3) . ?
C20 C21 1.401(3) . ?
C54 H54 0.9300 . ?
C52 H52 0.9300 . ?
C50 H50 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.335(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.377(4) . ?
C21 H21 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C46 H46 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C48 H48 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.524(5) . ?
C58 C57 1.509(5) . ?
C28 H28 0.9800 . ?
C28 C30 1.540(4) . ?
C28 C29 1.530(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.489(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.513(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 1.02(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C62 1.493(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C61 1.494(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?

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 K1 C2 70.42(6) . . ?
O2 K1 C6 80.88(5) . . ?
O2 K1 C1 61.83(5) . . ?
O2 K1 C34 27.26(5) . . ?
O2 K1 C4 113.42(6) . . ?
O2 K1 C5 105.10(5) . . ?
O2 K1 C33 44.23(5) . . ?
O2 K1 C3 96.14(6) . . ?
O2 K1 C60 137.41(7) . . ?
O3 K1 O2 121.11(6) . . ?
O3 K1 C2 104.02(7) . . ?
O3 K1 C6 137.32(6) . . ?
O3 K1 C1 130.41(7) . . ?
O3 K1 C34 110.54(7) . . ?
O3 K1 C4 93.55(7) . . ?
O3 K1 C5 116.43(6) . . ?
O3 K1 C33 120.32(6) . . ?
O3 K1 C3 87.62(7) . . ?
O3 K1 C60 23.20(7) . . ?
O4 K1 O2 145.99(7) . . ?
O4 K1 O3 83.37(8) . . ?
O4 K1 C2 130.23(7) . . ?
O4 K1 C6 96.78(7) . . ?
O4 K1 C1 122.28(7) . . ?
O4 K1 C34 126.63(8) . . ?
O4 K1 C4 85.53(7) . . ?
O4 K1 C5 80.11(7) . . ?
O4 K1 C33 104.39(7) . . ?
O4 K1 C3 109.06(8) . . ?
O4 K1 C60 74.04(9) . . ?
C2 K1 C6 45.34(6) . . ?
C2 K1 C1 26.49(6) . . ?
C2 K1 C4 45.41(6) . . ?
C2 K1 C5 52.16(6) . . ?
C2 K1 C33 112.66(6) . . ?
C2 K1 C3 26.02(6) . . ?
C2 K1 C60 93.65(7) . . ?
C6 K1 C5 24.96(6) . . ?
C6 K1 C33 101.08(5) . . ?
C6 K1 C60 116.15(7) . . ?
C1 K1 C6 25.63(6) . . ?
C1 K1 C4 52.98(6) . . ?
C1 K1 C5 44.84(6) . . ?
C1 K1 C33 95.35(5) . . ?
C1 K1 C60 117.35(7) . . ?
C34 K1 C2 97.22(6) . . ?
C34 K1 C6 103.39(6) . . ?
C34 K1 C1 88.15(6) . . ?
C34 K1 C4 140.60(6) . . ?
C34 K1 C5 128.33(6) . . ?
C34 K1 C33 23.62(6) . . ?
C34 K1 C3 122.33(7) . . ?
C34 K1 C60 133.20(7) . . ?
C4 K1 C6 44.28(6) . . ?
C4 K1 C5 24.66(6) . . ?
C4 K1 C33 145.29(6) . . ?
C4 K1 C60 71.88(7) . . ?
C5 K1 C33 123.22(6) . . ?
C5 K1 C60 93.60(7) . . ?
C33 K1 C60 142.73(7) . . ?
C3 K1 C6 51.81(6) . . ?
C3 K1 C1 45.81(6) . . ?
C3 K1 C4 25.13(7) . . ?
C3 K1 C5 43.70(7) . . ?
C3 K1 C33 138.57(6) . . ?
C3 K1 C60 71.57(7) . . ?
O2 Al1 N2 116.07(8) . . ?
O2 Al1 N1 100.51(8) . . ?
O1 Al1 O2 105.11(7) . . ?
O1 Al1 N2 104.96(8) . . ?
O1 Al1 N1 121.15(8) . . ?
N2 Al1 N1 109.56(8) . . ?
N1 Si1 C15 114.05(10) . . ?
N1 Si1 C14 116.99(10) . . ?
N1 Si1 C13 109.56(10) . . ?
C15 Si1 C14 102.34(12) . . ?
C15 Si1 C13 105.96(11) . . ?
C13 Si1 C14 107.11(12) . . ?
N2 Si2 C16 113.37(11) . . ?
N2 Si2 C18 115.79(11) . . ?
N2 Si2 C17 110.88(11) . . ?
C18 Si2 C16 103.97(13) . . ?
C17 Si2 C16 106.19(13) . . ?
C17 Si2 C18 105.85(15) . . ?
Al1 O2 K1 127.89(8) . . ?
C34 O2 K1 83.88(11) . . ?
C34 O2 Al1 127.36(13) . . ?
C31 O1 Al1 140.57(14) . . ?
Si2 N2 Al1 126.81(10) . . ?
C19 N2 Al1 120.71(13) . . ?
C19 N2 Si2 112.29(13) . . ?
C60 O3 K1 110.46(16) . . ?
C57 O3 K1 140.46(19) . . ?
C57 O3 C60 107.5(2) . . ?
Si1 N1 Al1 123.98(10) . . ?
C1 N1 Al1 121.12(14) . . ?
C1 N1 Si1 114.76(13) . . ?
C35 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C35 121.6(2) . . ?
C64 O4 K1 132.1(2) . . ?
C64 O4 C61 108.4(3) . . ?
C61 O4 K1 117.7(2) . . ?
C24 C19 N2 120.8(2) . . ?
C20 C19 N2 121.1(2) . . ?
C20 C19 C24 118.1(2) . . ?
C1 C2 K1 79.85(12) . . ?
C1 C2 C7 123.2(2) . . ?
C3 C2 K1 78.37(14) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 117.2(2) . . ?
C7 C2 K1 111.73(15) . . ?
C40 C35 C31 124.6(2) . . ?
C36 C35 C40 116.9(2) . . ?
C36 C35 C31 118.5(2) . . ?
C1 C6 K1 74.68(13) . . ?
C1 C6 C10 122.38(19) . . ?
C10 C6 K1 120.06(14) . . ?
C5 C6 K1 78.81(14) . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C10 116.9(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.3(2) . . ?
C38 C39 H39 119.9 . . ?
N1 C1 K1 118.63(12) . . ?
C2 C1 K1 73.66(12) . . ?
C2 C1 N1 121.0(2) . . ?
C6 C1 K1 79.69(13) . . ?
C6 C1 N1 121.7(2) . . ?
C6 C1 C2 117.32(19) . . ?
O1 C31 C35 108.90(17) . . ?
O1 C31 C32 106.73(16) . . ?
O1 C31 C41 109.34(17) . . ?
C35 C31 C32 111.49(17) . . ?
C41 C31 C35 109.20(16) . . ?
C41 C31 C32 111.10(17) . . ?
O2 C34 K1 68.86(11) . . ?
O2 C34 C33 122.39(19) . . ?
O2 C34 C51 113.17(18) . . ?
C33 C34 K1 96.59(14) . . ?
C33 C34 C51 124.1(2) . . ?
C51 C34 K1 97.49(13) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C38 C37 C36 120.7(3) . . ?
C35 C36 C37 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
K1 C4 H4 118.0 . . ?
C5 C4 K1 79.03(14) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 K1 73.11(14) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.3(2) . . ?
K1 C32 H32 39.4 . . ?
C31 C32 K1 137.90(12) . . ?
C31 C32 H32 105.3 . . ?
C33 C32 K1 71.47(11) . . ?
C33 C32 C31 113.42(17) . . ?
C33 C32 H32 105.3 . . ?
C47 C32 K1 98.07(13) . . ?
C47 C32 C31 117.15(17) . . ?
C47 C32 H32 105.3 . . ?
C47 C32 C33 109.22(18) . . ?
C6 C10 C12 112.1(2) . . ?
C6 C10 H10 108.4 . . ?
C6 C10 C11 110.7(2) . . ?
C12 C10 H10 108.4 . . ?
C12 C10 C11 108.7(2) . . ?
C11 C10 H10 108.4 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.5(2) . . ?
C43 C42 H42 119.3 . . ?
K1 C5 H5 119.1 . . ?
C6 C5 K1 76.24(13) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 K1 76.31(14) . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.2 . . ?
C39 C38 H38 120.5 . . ?
C37 C38 C39 119.0(2) . . ?
C37 C38 H38 120.5 . . ?
C34 C33 K1 59.78(12) . . ?
C34 C33 C32 121.01(19) . . ?
C34 C33 C50 122.3(2) . . ?
C32 C33 K1 83.09(11) . . ?
C50 C33 K1 126.94(15) . . ?
C50 C33 C32 116.54(19) . . ?
C34 C51 K1 57.18(11) . . ?
C56 C51 K1 98.45(14) . . ?
C56 C51 C34 123.2(2) . . ?
C52 C51 K1 111.56(15) . . ?
C52 C51 C34 119.3(2) . . ?
C52 C51 C56 117.3(2) . . ?
C19 C24 C28 123.0(2) . . ?
C23 C24 C19 119.4(3) . . ?
C23 C24 C28 117.5(2) . . ?
C42 C41 C31 119.81(19) . . ?
C42 C41 C46 117.1(2) . . ?
C46 C41 C31 123.1(2) . . ?
K1 C3 H3 114.1 . . ?
C2 C3 K1 75.61(13) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 K1 81.76(14) . . ?
C4 C3 C2 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
Si1 C15 H15A 108.3 . . ?
Si1 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 Si1 115.86(17) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(2) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.1(2) . . ?
C55 C56 H56 119.5 . . ?
C24 C23 H23 119.0 . . ?
C22 C23 C24 122.1(3) . . ?
C22 C23 H23 119.0 . . ?
Si2 C16 H16A 108.5 . . ?
Si2 C16 H16B 108.5 . . ?
C15 C16 Si2 115.11(16) . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(2) . . ?
C44 C43 H43 119.7 . . ?
C20 C25 H25 107.9 . . ?
C20 C25 C27 111.3(2) . . ?
C20 C25 C26 112.4(2) . . ?
C27 C25 H25 107.9 . . ?
C27 C25 C26 109.3(2) . . ?
C26 C25 H25 107.9 . . ?
C56 C55 H55 119.9 . . ?
C54 C55 C56 120.2(2) . . ?
C54 C55 H55 119.9 . . ?
C50 C49 H49 120.5 . . ?
C50 C49 C48 119.0(2) . . ?
C48 C49 H49 120.5 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(2) . . ?
C2 C7 H7 108.2 . . ?
C2 C7 C9 111.5(2) . . ?
C2 C7 C8 111.9(2) . . ?
C9 C7 H7 108.2 . . ?
C9 C7 C8 108.7(2) . . ?
C8 C7 H7 108.2 . . ?
C19 C20 C25 123.0(2) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 C25 117.0(2) . . ?
C55 C54 C53 119.4(2) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.5(2) . . ?
C53 C52 H52 119.2 . . ?
C33 C50 H50 119.3 . . ?
C49 C50 C33 121.4(2) . . ?
C49 C50 H50 119.3 . . ?
C32 C47 H47 118.7 . . ?
C48 C47 C32 122.6(2) . . ?
C48 C47 H47 118.7 . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 118.9(2) . . ?
C21 C22 H22 120.5 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.3(2) . . ?
C45 C46 H46 119.4 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C49 C48 H48 119.5 . . ?
C47 C48 C49 121.1(2) . . ?
C47 C48 H48 119.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H58A C58 H58B 108.8 . . ?
C59 C58 H58A 110.7 . . ?
C59 C58 H58B 110.7 . . ?
C57 C58 H58A 110.7 . . ?
C57 C58 H58B 110.7 . . ?
C57 C58 C59 105.0(3) . . ?
C24 C28 H28 108.0 . . ?
C24 C28 C30 112.3(3) . . ?
C24 C28 C29 110.5(2) . . ?
C30 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C29 C28 C30 110.0(3) . . ?
O4 C64 H64A 110.5 . . ?
O4 C64 H64B 110.5 . . ?
O4 C64 C63 106.1(3) . . ?
H64A C64 H64B 108.7 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C58 C59 H59A 111.1 . . ?
C58 C59 H59B 111.1 . . ?
H59A C59 H59B 109.0 . . ?
C60 C59 C58 103.4(2) . . ?
C60 C59 H59A 111.1 . . ?
C60 C59 H59B 111.1 . . ?
K1 C60 H60A 103.5 . . ?
K1 C60 H60B 69(2) . . ?
O3 C60 K1 46.33(13) . . ?
O3 C60 C59 104.9(2) . . ?
O3 C60 H60A 103.5 . . ?
O3 C60 H60B 105(2) . . ?
C59 C60 K1 144.6(2) . . ?
C59 C60 H60A 103.5 . . ?
C59 C60 H60B 109(2) . . ?
H60A C60 H60B 128.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C64 C63 H63A 110.6 . . ?
C64 C63 H63B 110.6 . . ?
C64 C63 C62 105.6(3) . . ?
H63A C63 H63B 108.8 . . ?
C62 C63 H63A 110.6 . . ?
C62 C63 H63B 110.6 . . ?
O3 C57 C58 107.4(3) . . ?
O3 C57 H57A 110.2 . . ?
O3 C57 H57B 110.2 . . ?
C58 C57 H57A 110.2 . . ?
C58 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C63 C62 H62A 110.8 . . ?
C63 C62 H62B 110.8 . . ?
C63 C62 C61 104.7(3) . . ?
H62A C62 H62B 108.9 . . ?
C61 C62 H62A 110.8 . . ?
C61 C62 H62B 110.8 . . ?
K1 C61 H61A 72.6 . . ?
K1 C61 H61B 107.3 . . ?
O4 C61 K1 41.27(17) . . ?
O4 C61 C62 108.0(3) . . ?
O4 C61 H61A 110.1 . . ?
O4 C61 H61B 110.1 . . ?
C62 C61 K1 138.9(3) . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O2 C34 C33 84.3(2) . . . . ?
K1 O2 C34 C51 -89.22(17) . . . . ?
K1 O3 C60 C59 155.82(19) . . . . ?
K1 O3 C57 C58 -171.1(2) . . . . ?
K1 O4 C64 C63 -136.6(3) . . . . ?
K1 O4 C61 C62 146.2(3) . . . . ?
K1 C2 C1 N1 -113.98(18) . . . . ?
K1 C2 C1 C6 68.82(18) . . . . ?
K1 C2 C3 C4 -70.1(2) . . . . ?
K1 C2 C7 C9 -31.6(2) . . . . ?
K1 C2 C7 C8 -153.59(17) . . . . ?
K1 C6 C1 N1 117.38(18) . . . . ?
K1 C6 C1 C2 -65.43(17) . . . . ?
K1 C6 C10 C12 41.9(2) . . . . ?
K1 C6 C10 C11 163.47(15) . . . . ?
K1 C6 C5 C4 64.1(2) . . . . ?
K1 C34 C33 C32 59.2(2) . . . . ?
K1 C34 C33 C50 -117.0(2) . . . . ?
K1 C34 C51 C56 77.7(2) . . . . ?
K1 C34 C51 C52 -98.0(2) . . . . ?
K1 C4 C5 C6 -64.1(2) . . . . ?
K1 C4 C3 C2 67.0(2) . . . . ?
K1 C32 C33 C34 -48.37(18) . . . . ?
K1 C32 C33 C50 128.0(2) . . . . ?
K1 C32 C47 C48 -97.6(2) . . . . ?
K1 C33 C50 C49 76.6(3) . . . . ?
K1 C51 C56 C55 -123.4(2) . . . . ?
K1 C51 C52 C53 115.4(2) . . . . ?
Al1 O2 C34 K1 -134.04(15) . . . . ?
Al1 O2 C34 C33 -49.7(3) . . . . ?
Al1 O2 C34 C51 136.74(16) . . . . ?
Al1 O1 C31 C35 111.8(2) . . . . ?
Al1 O1 C31 C32 -8.7(3) . . . . ?
Al1 O1 C31 C41 -128.95(19) . . . . ?
Al1 N2 C19 C24 -96.3(2) . . . . ?
Al1 N2 C19 C20 86.5(2) . . . . ?
Al1 N1 C1 K1 0.3(2) . . . . ?
Al1 N1 C1 C2 87.7(2) . . . . ?
Al1 N1 C1 C6 -95.2(2) . . . . ?
Si1 N1 C1 K1 176.12(8) . . . . ?
Si1 N1 C1 C2 -96.5(2) . . . . ?
Si1 N1 C1 C6 80.6(2) . . . . ?
Si1 C15 C16 Si2 87.4(2) . . . . ?
Si2 N2 C19 C24 79.0(2) . . . . ?
Si2 N2 C19 C20 -98.2(2) . . . . ?
O2 Al1 O1 C31 29.4(2) . . . . ?
O2 Al1 N2 Si2 -74.64(15) . . . . ?
O2 Al1 N2 C19 99.91(18) . . . . ?
O2 Al1 N1 Si1 164.72(11) . . . . ?
O2 Al1 N1 C1 -19.86(18) . . . . ?
O2 C34 C33 K1 -69.11(18) . . . . ?
O2 C34 C33 C32 -9.9(3) . . . . ?
O2 C34 C33 C50 173.9(2) . . . . ?
O2 C34 C51 K1 70.16(15) . . . . ?
O2 C34 C51 C56 147.8(2) . . . . ?
O2 C34 C51 C52 -27.9(3) . . . . ?
O1 Al1 O2 K1 -88.60(10) . . . . ?
O1 Al1 O2 C34 26.48(19) . . . . ?
O1 Al1 N2 Si2 169.82(13) . . . . ?
O1 Al1 N2 C19 -15.63(19) . . . . ?
O1 Al1 N1 Si1 -80.31(14) . . . . ?
O1 Al1 N1 C1 95.10(17) . . . . ?
O1 C31 C32 K1 23.6(3) . . . . ?
O1 C31 C32 C33 -64.2(2) . . . . ?
O1 C31 C32 C47 167.06(18) . . . . ?
O1 C31 C41 C42 -0.2(3) . . . . ?
O1 C31 C41 C46 178.7(2) . . . . ?
N2 Al1 O2 K1 155.94(8) . . . . ?
N2 Al1 O2 C34 -88.98(18) . . . . ?
N2 Al1 O1 C31 152.3(2) . . . . ?
N2 Al1 N1 Si1 42.03(14) . . . . ?
N2 Al1 N1 C1 -142.56(17) . . . . ?
N2 Si2 C16 C15 -31.5(2) . . . . ?
N2 C19 C24 C23 -175.4(2) . . . . ?
N2 C19 C24 C28 7.3(3) . . . . ?
N2 C19 C20 C25 -6.9(3) . . . . ?
N2 C19 C20 C21 175.1(2) . . . . ?
N1 Al1 O2 K1 37.92(10) . . . . ?
N1 Al1 O2 C34 153.00(17) . . . . ?
N1 Al1 O1 C31 -83.2(2) . . . . ?
N1 Al1 N2 Si2 38.28(16) . . . . ?
N1 Al1 N2 C19 -147.17(17) . . . . ?
N1 Si1 C15 C16 -33.6(2) . . . . ?
C40 C35 C31 O1 -179.6(2) . . . . ?
C40 C35 C31 C32 -62.1(3) . . . . ?
C40 C35 C31 C41 61.1(3) . . . . ?
C40 C35 C36 C37 0.8(3) . . . . ?
C40 C39 C38 C37 0.4(4) . . . . ?
O4 C64 C63 C62 -23.6(4) . . . . ?
C19 C24 C23 C22 -0.5(4) . . . . ?
C19 C24 C28 C30 -121.8(3) . . . . ?
C19 C24 C28 C29 115.0(3) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C35 C40 C39 C38 1.0(4) . . . . ?
C35 C31 C32 K1 -95.2(2) . . . . ?
C35 C31 C32 C33 176.95(17) . . . . ?
C35 C31 C32 C47 48.2(2) . . . . ?
C35 C31 C41 C42 118.9(2) . . . . ?
C35 C31 C41 C46 -62.2(3) . . . . ?
C39 C40 C35 C31 179.2(2) . . . . ?
C39 C40 C35 C36 -1.6(3) . . . . ?
C1 C2 C3 K1 71.12(19) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C7 C9 -123.6(2) . . . . ?
C1 C2 C7 C8 114.4(3) . . . . ?
C1 C6 C10 C12 132.2(2) . . . . ?
C1 C6 C10 C11 -106.2(2) . . . . ?
C1 C6 C5 K1 -64.49(19) . . . . ?
C1 C6 C5 C4 -0.3(4) . . . . ?
C31 C35 C36 C37 -179.9(2) . . . . ?
C31 C32 C33 K1 135.05(14) . . . . ?
C31 C32 C33 C34 86.7(2) . . . . ?
C31 C32 C33 C50 -96.9(2) . . . . ?
C31 C32 C47 C48 106.2(3) . . . . ?
C31 C41 C46 C45 -178.5(2) . . . . ?
C34 C33 C50 C49 151.0(3) . . . . ?
C34 C51 C56 C55 -179.5(2) . . . . ?
C34 C51 C52 C53 178.8(2) . . . . ?
C36 C35 C31 O1 1.2(3) . . . . ?
C36 C35 C31 C32 118.7(2) . . . . ?
C36 C35 C31 C41 -118.1(2) . . . . ?
C36 C37 C38 C39 -1.1(4) . . . . ?
C32 C31 C41 C42 -117.7(2) . . . . ?
C32 C31 C41 C46 61.2(3) . . . . ?
C32 C33 C50 C49 -25.3(3) . . . . ?
C32 C47 C48 C49 0.2(4) . . . . ?
C10 C6 C1 K1 -116.2(2) . . . . ?
C10 C6 C1 N1 1.2(3) . . . . ?
C10 C6 C1 C2 178.4(2) . . . . ?
C10 C6 C5 K1 118.17(18) . . . . ?
C10 C6 C5 C4 -177.7(2) . . . . ?
C42 C41 C46 C45 0.4(4) . . . . ?
C5 C6 C1 K1 66.6(2) . . . . ?
C5 C6 C1 N1 -175.99(19) . . . . ?
C5 C6 C1 C2 1.2(3) . . . . ?
C5 C6 C10 C12 -50.5(3) . . . . ?
C5 C6 C10 C11 71.1(3) . . . . ?
C5 C4 C3 K1 -67.1(2) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C38 C37 C36 C35 0.5(4) . . . . ?
C33 C34 C51 K1 -103.2(2) . . . . ?
C33 C34 C51 C56 -25.6(3) . . . . ?
C33 C34 C51 C52 158.8(2) . . . . ?
C33 C32 C47 C48 -24.4(3) . . . . ?
C51 C34 C33 K1 103.7(2) . . . . ?
C51 C34 C33 C32 162.8(2) . . . . ?
C51 C34 C33 C50 -13.3(3) . . . . ?
C51 C56 C55 C54 1.9(4) . . . . ?
C24 C19 C20 C25 175.8(2) . . . . ?
C24 C19 C20 C21 -2.2(3) . . . . ?
C24 C23 C22 C21 -0.6(4) . . . . ?
C41 C31 C32 K1 142.77(16) . . . . ?
C41 C31 C32 C33 54.9(2) . . . . ?
C41 C31 C32 C47 -73.8(2) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C3 C2 C1 K1 -70.3(2) . . . . ?
C3 C2 C1 N1 175.7(2) . . . . ?
C3 C2 C1 C6 -1.5(3) . . . . ?
C3 C2 C7 C9 56.1(3) . . . . ?
C3 C2 C7 C8 -65.8(3) . . . . ?
C3 C4 C5 K1 63.9(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C15 Si1 N1 Al1 -51.22(15) . . . . ?
C15 Si1 N1 C1 133.11(16) . . . . ?
C44 C45 C46 C41 0.2(4) . . . . ?
C45 C44 C43 C42 0.1(4) . . . . ?
C56 C51 C52 C53 2.9(4) . . . . ?
C56 C55 C54 C53 0.8(4) . . . . ?
C23 C24 C28 C30 60.9(3) . . . . ?
C23 C24 C28 C29 -62.3(3) . . . . ?
C23 C22 C21 C20 0.2(4) . . . . ?
C16 Si2 N2 Al1 -51.16(18) . . . . ?
C16 Si2 N2 C19 133.91(17) . . . . ?
C14 Si1 N1 Al1 68.12(16) . . . . ?
C14 Si1 N1 C1 -107.56(17) . . . . ?
C14 Si1 C15 C16 -160.96(17) . . . . ?
C43 C42 C41 C31 178.2(2) . . . . ?
C43 C42 C41 C46 -0.7(4) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C25 C20 C21 C22 -177.0(2) . . . . ?
C7 C2 C1 K1 109.4(2) . . . . ?
C7 C2 C1 N1 -4.6(3) . . . . ?
C7 C2 C1 C6 178.2(2) . . . . ?
C7 C2 C3 K1 -108.6(2) . . . . ?
C7 C2 C3 C4 -178.8(2) . . . . ?
C20 C19 C24 C23 1.8(3) . . . . ?
C20 C19 C24 C28 -175.4(2) . . . . ?
C54 C53 C52 C51 -0.3(4) . . . . ?
C52 C51 C56 C55 -3.7(3) . . . . ?
C52 C53 C54 C55 -1.6(4) . . . . ?
C50 C49 C48 C47 14.5(4) . . . . ?
C47 C32 C33 K1 -92.29(15) . . . . ?
C47 C32 C33 C34 -140.7(2) . . . . ?
C47 C32 C33 C50 35.7(3) . . . . ?
C18 Si2 N2 Al1 68.90(18) . . . . ?
C18 Si2 N2 C19 -106.03(18) . . . . ?
C18 Si2 C16 C15 -158.04(19) . . . . ?
C48 C49 C50 C33 -1.0(4) . . . . ?
C13 Si1 N1 Al1 -169.78(13) . . . . ?
C13 Si1 N1 C1 14.54(19) . . . . ?
C13 Si1 C15 C16 86.96(19) . . . . ?
C58 C59 C60 K1 61.3(4) . . . . ?
C58 C59 C60 O3 30.6(3) . . . . ?
C28 C24 C23 C22 176.9(3) . . . . ?
C64 O4 C61 K1 -166.9(4) . . . . ?
C64 O4 C61 C62 -20.7(5) . . . . ?
C64 C63 C62 C61 11.0(5) . . . . ?
C27 C25 C20 C19 -122.2(2) . . . . ?
C27 C25 C20 C21 55.8(3) . . . . ?
C59 C58 C57 O3 -5.2(4) . . . . ?
C60 O3 C57 C58 25.3(4) . . . . ?
C26 C25 C20 C19 114.8(3) . . . . ?
C26 C25 C20 C21 -67.2(3) . . . . ?
C17 Si2 N2 Al1 -170.49(15) . . . . ?
C17 Si2 N2 C19 14.6(2) . . . . ?
C17 Si2 C16 C15 90.5(2) . . . . ?
C63 C62 C61 K1 39.2(7) . . . . ?
C63 C62 C61 O4 5.2(6) . . . . ?
C57 O3 C60 K1 168.9(3) . . . . ?
C57 O3 C60 C59 -35.3(4) . . . . ?
C57 C58 C59 C60 -15.3(4) . . . . ?
C61 O4 C64 C63 27.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===end
####################################################################### 
# 
# 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_s21msh26-cpd12
_database_code_depnum_ccdc_archive 'CCDC 2167479'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2021-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H66 Al K N2 O2 Si2'
_chemical_formula_sum            'C46 H66 Al K N2 O2 Si2'
_chemical_formula_weight         801.26
_chemical_melting_point          ?
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.4043(4)
_cell_length_b                   17.8222(3)
_cell_length_c                   22.5974(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9023.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6594
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5480
_cell_measurement_theta_min      4.3750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.024
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30723
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.061
_diffrn_reflns_theta_min         3.724
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6916
_reflns_number_total             8870
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+0.5472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          
;
The asymmetric unit  is a monomer, which contributes to the 
formation of 1-D polymers in the gross structure.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C25(H25), C10(H10), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C46(H46), C39(H39), C35(H35), C3(H3), C5(H5), C23(H23), C45(H45),
 C38(H38), C44(H44), C22(H22), C4(H4), C21(H21), C43(H43), C37(H37), C36(H36)
2.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C13(H13A,H13B,
 H13C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C), C12(H12A,
 H12B,H12C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.28847(2) 0.90707(2) 0.72139(2) 0.03828(12) Uani 1 1 d . . . . .
Si1 Si 0.36059(2) 0.73886(3) 0.48814(2) 0.02160(11) Uani 1 1 d . . . . .
Si2 Si 0.46959(2) 0.66115(3) 0.61086(2) 0.02359(11) Uani 1 1 d . . . . .
Al1 Al 0.33197(2) 0.70362(3) 0.62644(2) 0.01712(11) Uani 1 1 d . . . . .
O1 O 0.28721(5) 0.76957(6) 0.66738(5) 0.0191(2) Uani 1 1 d . . . . .
O2 O 0.29787(5) 0.62677(6) 0.66276(5) 0.0204(2) Uani 1 1 d . . . . .
N1 N 0.31877(7) 0.69791(8) 0.54483(6) 0.0194(3) Uani 1 1 d . . . . .
N2 N 0.41373(6) 0.71465(8) 0.64421(7) 0.0200(3) Uani 1 1 d . . . . .
C41 C 0.23777(8) 0.59436(9) 0.74659(8) 0.0212(3) Uani 1 1 d . . . . .
C34 C 0.20284(8) 0.77630(9) 0.73317(8) 0.0199(3) Uani 1 1 d . . . . .
C19 C 0.42929(7) 0.76582(10) 0.69089(8) 0.0216(3) Uani 1 1 d . . . . .
C32 C 0.24618(8) 0.64776(9) 0.69411(8) 0.0202(3) Uani 1 1 d . . . . .
C1 C 0.27013(8) 0.65092(9) 0.52415(7) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.21584(8) 0.68185(10) 0.50372(8) 0.0238(4) Uani 1 1 d . . . . .
C31 C 0.25877(8) 0.73204(9) 0.71612(7) 0.0191(3) Uani 1 1 d . . . . .
C6 C 0.27697(9) 0.57197(10) 0.52235(8) 0.0238(4) Uani 1 1 d . . . . .
C7 C 0.20169(8) 0.76532(10) 0.50591(8) 0.0258(4) Uani 1 1 d . . . . .
H7 H 0.2315 0.7902 0.5308 0.031 Uiso 1 1 calc R U . . .
C24 C 0.44665(8) 0.74128(11) 0.74850(8) 0.0244(4) Uani 1 1 d . . . . .
C42 C 0.18336(9) 0.58919(10) 0.77681(9) 0.0272(4) Uani 1 1 d . . . . .
H42 H 0.1510 0.6178 0.7643 0.033 Uiso 1 1 calc R U . . .
C46 C 0.28499(9) 0.55010(10) 0.76633(8) 0.0260(4) Uani 1 1 d . . . . .
H46 H 0.3212 0.5514 0.7462 0.031 Uiso 1 1 calc R U . . .
C40 C 0.19252(8) 0.64359(10) 0.65259(8) 0.0235(4) Uani 1 1 d . . . . .
H40A H 0.1972 0.6796 0.6213 0.035 Uiso 1 1 calc R U . . .
H40B H 0.1567 0.6544 0.6743 0.035 Uiso 1 1 calc R U . . .
H40C H 0.1899 0.5941 0.6360 0.035 Uiso 1 1 calc R U . . .
C33 C 0.30278(8) 0.72857(11) 0.76767(8) 0.0233(4) Uani 1 1 d . . . . .
C16 C 0.46322(9) 0.65631(11) 0.52793(8) 0.0276(4) Uani 1 1 d . . . . .
H16A H 0.5016 0.6418 0.5117 0.033 Uiso 1 1 calc R U . . .
H16B H 0.4347 0.6175 0.5176 0.033 Uiso 1 1 calc R U . . .
C20 C 0.42669(8) 0.84437(10) 0.68043(8) 0.0245(4) Uani 1 1 d . . . . .
C39 C 0.18555(8) 0.78571(10) 0.79196(8) 0.0255(4) Uani 1 1 d . . . . .
H39 H 0.2074 0.7626 0.8218 0.031 Uiso 1 1 calc R U . . .
C25 C 0.42008(9) 0.87705(10) 0.61854(9) 0.0286(4) Uani 1 1 d . . . . .
H25 H 0.4103 0.8357 0.5916 0.034 Uiso 1 1 calc R U . . .
C10 C 0.33156(9) 0.53189(10) 0.54573(9) 0.0267(4) Uani 1 1 d . . . . .
H10 H 0.3571 0.5694 0.5648 0.032 Uiso 1 1 calc R U . . .
C15 C 0.44365(9) 0.73019(11) 0.49895(8) 0.0278(4) Uani 1 1 d . . . . .
H15A H 0.4631 0.7346 0.4607 0.033 Uiso 1 1 calc R U . . .
H15B H 0.4572 0.7716 0.5233 0.033 Uiso 1 1 calc R U . . .
C35 C 0.16897(9) 0.81248(11) 0.68986(9) 0.0269(4) Uani 1 1 d . . . . .
H35 H 0.1804 0.8089 0.6504 0.032 Uiso 1 1 calc R U . . .
C3 C 0.17194(9) 0.63496(11) 0.47968(9) 0.0293(4) Uani 1 1 d . . . . .
H3 H 0.1366 0.6559 0.4658 0.035 Uiso 1 1 calc R U . . .
C14 C 0.34766(9) 0.84254(10) 0.47665(9) 0.0294(4) Uani 1 1 d . . . . .
H14A H 0.3298 0.8506 0.4386 0.044 Uiso 1 1 calc R U . . .
H14B H 0.3851 0.8686 0.4786 0.044 Uiso 1 1 calc R U . . .
H14C H 0.3215 0.8611 0.5069 0.044 Uiso 1 1 calc R U . . .
C5 C 0.23202(9) 0.52762(10) 0.49781(9) 0.0294(4) Uani 1 1 d . . . . .
H5 H 0.2373 0.4759 0.4961 0.035 Uiso 1 1 calc R U . . .
C23 C 0.45655(8) 0.79417(12) 0.79297(9) 0.0301(4) Uani 1 1 d . . . . .
H23 H 0.4684 0.7776 0.8302 0.036 Uiso 1 1 calc R U . . .
C45 C 0.27891(10) 0.50394(11) 0.81572(9) 0.0314(4) Uani 1 1 d . . . . .
H45 H 0.3113 0.4760 0.8290 0.038 Uiso 1 1 calc R U . . .
C8 C 0.13933(9) 0.78063(11) 0.53203(9) 0.0302(4) Uani 1 1 d . . . . .
H8A H 0.1093 0.7642 0.5046 0.045 Uiso 1 1 calc R U . . .
H8B H 0.1348 0.8334 0.5391 0.045 Uiso 1 1 calc R U . . .
H8C H 0.1350 0.7538 0.5686 0.045 Uiso 1 1 calc R U . . .
C38 C 0.13623(9) 0.82904(11) 0.80678(9) 0.0308(4) Uani 1 1 d . . . . .
H38 H 0.1262 0.8357 0.8464 0.037 Uiso 1 1 calc R U . . .
C44 C 0.22470(10) 0.49943(11) 0.84528(9) 0.0335(5) Uani 1 1 d . . . . .
H44 H 0.2205 0.4683 0.8781 0.040 Uiso 1 1 calc R U . . .
C13 C 0.34507(9) 0.68912(11) 0.41647(8) 0.0284(4) Uani 1 1 d . . . . .
H13A H 0.3625 0.6399 0.4176 0.043 Uiso 1 1 calc R U . . .
H13B H 0.3620 0.7172 0.3843 0.043 Uiso 1 1 calc R U . . .
H13C H 0.3027 0.6848 0.4109 0.043 Uiso 1 1 calc R U . . .
C22 C 0.44935(9) 0.87014(12) 0.78369(9) 0.0329(4) Uani 1 1 d . . . . .
H22 H 0.4538 0.9041 0.8146 0.039 Uiso 1 1 calc R U . . .
C4 C 0.17998(9) 0.55822(12) 0.47612(9) 0.0324(4) Uani 1 1 d . . . . .
H4 H 0.1508 0.5278 0.4594 0.039 Uiso 1 1 calc R U . . .
C21 C 0.43534(9) 0.89461(11) 0.72721(9) 0.0294(4) Uani 1 1 d . . . . .
H21 H 0.4316 0.9458 0.7202 0.035 Uiso 1 1 calc R U . . .
C28 C 0.45580(9) 0.65890(11) 0.76486(9) 0.0291(4) Uani 1 1 d . . . . .
H28 H 0.4382 0.6279 0.7336 0.035 Uiso 1 1 calc R U . . .
C43 C 0.17698(10) 0.54184(12) 0.82534(9) 0.0330(4) Uani 1 1 d . . . . .
H43 H 0.1404 0.5386 0.8446 0.040 Uiso 1 1 calc R U . . .
C37 C 0.10197(9) 0.86236(11) 0.76339(10) 0.0327(4) Uani 1 1 d . . . . .
H37 H 0.0683 0.8902 0.7733 0.039 Uiso 1 1 calc R U . . .
C11 C 0.36789(10) 0.49490(11) 0.49574(10) 0.0338(4) Uani 1 1 d . . . . .
H11A H 0.4030 0.4720 0.5121 0.051 Uiso 1 1 calc R U . . .
H11B H 0.3793 0.5323 0.4674 0.051 Uiso 1 1 calc R U . . .
H11C H 0.3440 0.4574 0.4766 0.051 Uiso 1 1 calc R U . . .
C17 C 0.54358(9) 0.70743(12) 0.62309(10) 0.0347(5) Uani 1 1 d . . . . .
H17A H 0.5500 0.7447 0.5931 0.052 Uiso 1 1 calc R U . . .
H17B H 0.5747 0.6705 0.6211 0.052 Uiso 1 1 calc R U . . .
H17C H 0.5440 0.7308 0.6613 0.052 Uiso 1 1 calc R U . . .
C36 C 0.11858(9) 0.85362(12) 0.70470(10) 0.0332(4) Uani 1 1 d . . . . .
H36 H 0.0957 0.8755 0.6750 0.040 Uiso 1 1 calc R U . . .
C9 C 0.20475(10) 0.79926(11) 0.44357(9) 0.0334(4) Uani 1 1 d . . . . .
H9A H 0.2427 0.7876 0.4260 0.050 Uiso 1 1 calc R U . . .
H9B H 0.2002 0.8527 0.4460 0.050 Uiso 1 1 calc R U . . .
H9C H 0.1734 0.7787 0.4197 0.050 Uiso 1 1 calc R U . . .
C12 C 0.31478(10) 0.47335(11) 0.59257(9) 0.0355(5) Uani 1 1 d . . . . .
H12A H 0.2890 0.4364 0.5753 0.053 Uiso 1 1 calc R U . . .
H12B H 0.2946 0.4976 0.6248 0.053 Uiso 1 1 calc R U . . .
H12C H 0.3503 0.4494 0.6070 0.053 Uiso 1 1 calc R U . . .
C18 C 0.47292(10) 0.55970(11) 0.63459(10) 0.0354(5) Uani 1 1 d . . . . .
H18A H 0.4946 0.5558 0.6711 0.053 Uiso 1 1 calc R U . . .
H18B H 0.4927 0.5307 0.6046 0.053 Uiso 1 1 calc R U . . .
H18C H 0.4331 0.5410 0.6401 0.053 Uiso 1 1 calc R U . . .
C29 C 0.42762(10) 0.63599(13) 0.82429(9) 0.0362(5) Uani 1 1 d . . . . .
H29A H 0.4483 0.6606 0.8560 0.054 Uiso 1 1 calc R U . . .
H29B H 0.4306 0.5826 0.8291 0.054 Uiso 1 1 calc R U . . .
H29C H 0.3864 0.6505 0.8248 0.054 Uiso 1 1 calc R U . . .
C30 C 0.52252(10) 0.64048(15) 0.76885(11) 0.0439(6) Uani 1 1 d . . . . .
H30A H 0.5409 0.6486 0.7310 0.066 Uiso 1 1 calc R U . . .
H30B H 0.5275 0.5890 0.7802 0.066 Uiso 1 1 calc R U . . .
H30C H 0.5410 0.6724 0.7978 0.066 Uiso 1 1 calc R U . . .
C26 C 0.37156(11) 0.93657(12) 0.61224(10) 0.0421(5) Uani 1 1 d . . . . .
H26A H 0.3330 0.9132 0.6150 0.063 Uiso 1 1 calc R U . . .
H26B H 0.3754 0.9609 0.5745 0.063 Uiso 1 1 calc R U . . .
H26C H 0.3757 0.9730 0.6432 0.063 Uiso 1 1 calc R U . . .
C27 C 0.48035(11) 0.91005(14) 0.59883(11) 0.0452(6) Uani 1 1 d . . . . .
H27A H 0.4894 0.9534 0.6223 0.068 Uiso 1 1 calc R U . . .
H27B H 0.4781 0.9242 0.5579 0.068 Uiso 1 1 calc R U . . .
H27C H 0.5111 0.8731 0.6039 0.068 Uiso 1 1 calc R U . . .
H33A H 0.3178(10) 0.7787(13) 0.7791(10) 0.028(6) Uiso 1 1 d . . . . .
H33B H 0.2861(9) 0.7047(12) 0.8036(10) 0.025(5) Uiso 1 1 d . . . . .
H33C H 0.3358(10) 0.7003(12) 0.7560(10) 0.026(5) Uiso 1 1 d . . . . .


_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
K1 O1 2.7378(12) . ?
K1 C41 3.4369(17) 8_665 ?
K1 C34 3.0303(17) . ?
K1 C31 3.1918(17) . ?
K1 C42 3.536(2) 8_665 ?
K1 C46 3.1998(19) 8_665 ?
K1 C20 3.4197(19) . ?
K1 C35 3.243(2) . ?
K1 C45 3.131(2) 8_665 ?
K1 C44 3.261(2) 8_665 ?
K1 C21 3.300(2) . ?
K1 C43 3.448(2) 8_665 ?
K1 H33A 2.71(2) . ?
Si1 N1 1.7469(15) . ?
Si1 C15 1.883(2) . ?
Si1 C14 1.8883(19) . ?
Si1 C13 1.8786(19) . ?
Si2 N2 1.7445(15) . ?
Si2 C16 1.882(2) . ?
Si2 C17 1.872(2) . ?
Si2 C18 1.887(2) . ?
Al1 O1 1.8008(12) . ?
Al1 O2 1.7700(12) . ?
Al1 N1 1.8705(15) . ?
Al1 N2 1.8855(15) . ?
O1 C31 1.437(2) . ?
O2 C32 1.408(2) . ?
N1 C1 1.452(2) . ?
N2 C19 1.437(2) . ?
C41 K1 3.4368(17) 8_655 ?
C41 C32 1.532(2) . ?
C41 C42 1.400(3) . ?
C41 C46 1.393(3) . ?
C34 C31 1.530(2) . ?
C34 C39 1.394(2) . ?
C34 C35 1.396(3) . ?
C19 C24 1.427(3) . ?
C19 C20 1.421(2) . ?
C32 C31 1.607(2) . ?
C32 C40 1.527(2) . ?
C1 C2 1.413(3) . ?
C1 C6 1.416(2) . ?
C2 C7 1.522(2) . ?
C2 C3 1.400(3) . ?
C31 C33 1.528(2) . ?
C6 C10 1.512(3) . ?
C6 C5 1.395(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.541(3) . ?
C7 C9 1.535(3) . ?
C24 C23 1.395(3) . ?
C24 C28 1.528(3) . ?
C42 K1 3.5357(19) 8_655 ?
C42 H42 0.9300 . ?
C42 C43 1.391(3) . ?
C46 K1 3.1997(19) 8_655 ?
C46 H46 0.9300 . ?
C46 C45 1.393(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C33 H33A 0.99(2) . ?
C33 H33B 0.99(2) . ?
C33 H33C 0.93(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.535(3) . ?
C20 C25 1.522(3) . ?
C20 C21 1.399(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.389(3) . ?
C25 H25 0.9800 . ?
C25 C26 1.526(3) . ?
C25 C27 1.539(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.541(3) . ?
C10 C12 1.533(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C35 H35 0.9300 . ?
C35 C36 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.377(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.380(3) . ?
C45 K1 3.131(2) 8_655 ?
C45 H45 0.9300 . ?
C45 C44 1.388(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C37 1.379(3) . ?
C44 K1 3.261(2) 8_655 ?
C44 H44 0.9300 . ?
C44 C43 1.385(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.385(3) . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C28 H28 0.9800 . ?
C28 C29 1.539(3) . ?
C28 C30 1.533(3) . ?
C43 K1 3.448(2) 8_655 ?
C43 H43 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.386(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C36 H36 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
O1 K1 C41 160.29(4) . 8_665 ?
O1 K1 C34 49.02(4) . . ?
O1 K1 C31 26.68(4) . . ?
O1 K1 C42 168.93(4) . 8_665 ?
O1 K1 C46 148.13(5) . 8_665 ?
O1 K1 C20 66.19(4) . . ?
O1 K1 C35 55.13(4) . . ?
O1 K1 C45 142.38(5) . 8_665 ?
O1 K1 C44 146.46(5) . 8_665 ?
O1 K1 C21 88.16(4) . . ?
O1 K1 C43 158.38(5) . 8_665 ?
O1 K1 H33A 57.5(5) . . ?
C41 K1 C42 23.12(4) 8_665 8_665 ?
C41 K1 C43 41.31(4) 8_665 8_665 ?
C41 K1 H33A 141.3(5) 8_665 . ?
C34 K1 C41 128.61(5) . 8_665 ?
C34 K1 C31 28.32(4) . . ?
C34 K1 C42 141.99(5) . 8_665 ?
C34 K1 C46 105.02(5) . 8_665 ?
C34 K1 C20 110.23(5) . . ?
C34 K1 C35 25.43(5) . . ?
C34 K1 C45 93.38(5) . 8_665 ?
C34 K1 C44 104.80(5) . 8_665 ?
C34 K1 C21 125.16(5) . . ?
C34 K1 C43 128.17(5) . 8_665 ?
C34 K1 H33A 57.5(5) . . ?
C31 K1 C41 156.88(5) . 8_665 ?
C31 K1 C42 161.37(5) . 8_665 ?
C31 K1 C46 133.09(5) . 8_665 ?
C31 K1 C20 81.91(4) . . ?
C31 K1 C35 46.50(5) . . ?
C31 K1 C44 120.43(5) . 8_665 ?
C31 K1 C21 98.26(5) . . ?
C31 K1 C43 138.86(5) . 8_665 ?
C31 K1 H33A 41.0(5) . . ?
C42 K1 H33A 124.1(5) 8_665 . ?
C46 K1 C41 23.89(5) 8_665 8_665 ?
C46 K1 C42 41.24(5) 8_665 8_665 ?
C46 K1 C20 144.29(5) 8_665 . ?
C46 K1 C35 93.40(5) 8_665 . ?
C46 K1 C44 43.85(5) 8_665 8_665 ?
C46 K1 C21 123.62(5) 8_665 . ?
C46 K1 C43 49.02(5) 8_665 8_665 ?
C46 K1 H33A 130.1(5) 8_665 . ?
C20 K1 C41 121.14(4) . 8_665 ?
C20 K1 C42 103.54(5) . 8_665 ?
C20 K1 C43 102.05(5) . 8_665 ?
C20 K1 H33A 68.6(5) . . ?
C35 K1 C41 113.58(5) . 8_665 ?
C35 K1 C42 134.62(5) . 8_665 ?
C35 K1 C20 121.21(5) . . ?
C35 K1 C44 112.10(5) . 8_665 ?
C35 K1 C21 142.83(5) . . ?
C35 K1 C43 134.20(5) . 8_665 ?
C35 K1 H33A 82.4(5) . . ?
C45 K1 C41 43.04(5) 8_665 8_665 ?
C45 K1 C31 117.63(5) 8_665 . ?
C45 K1 C42 48.61(5) 8_665 8_665 ?
C45 K1 C46 25.40(5) 8_665 8_665 ?
C45 K1 C20 143.23(5) 8_665 . ?
C45 K1 C35 92.19(5) 8_665 . ?
C45 K1 C44 24.98(5) 8_665 8_665 ?
C45 K1 C21 119.38(5) 8_665 . ?
C45 K1 C43 42.29(6) 8_665 8_665 ?
C45 K1 H33A 104.7(5) 8_665 . ?
C44 K1 C41 49.61(4) 8_665 8_665 ?
C44 K1 C42 41.30(5) 8_665 8_665 ?
C44 K1 C20 118.64(5) 8_665 . ?
C44 K1 C21 95.16(5) 8_665 . ?
C44 K1 C43 23.62(5) 8_665 8_665 ?
C44 K1 H33A 92.0(5) 8_665 . ?
C21 K1 C41 103.26(5) . 8_665 ?
C21 K1 C42 82.51(5) . 8_665 ?
C21 K1 C20 23.94(4) . . ?
C21 K1 C43 78.22(5) . 8_665 ?
C21 K1 H33A 71.5(5) . . ?
C43 K1 C42 22.94(4) 8_665 8_665 ?
C43 K1 H33A 101.8(5) 8_665 . ?
N1 Si1 C15 113.60(8) . . ?
N1 Si1 C14 115.30(8) . . ?
N1 Si1 C13 109.62(8) . . ?
C15 Si1 C14 104.46(9) . . ?
C13 Si1 C15 104.83(9) . . ?
C13 Si1 C14 108.36(9) . . ?
N2 Si2 C16 113.64(8) . . ?
N2 Si2 C17 109.31(9) . . ?
N2 Si2 C18 115.42(9) . . ?
C16 Si2 C18 104.01(9) . . ?
C17 Si2 C16 103.55(9) . . ?
C17 Si2 C18 110.19(10) . . ?
O1 Al1 N1 117.00(6) . . ?
O1 Al1 N2 111.32(6) . . ?
O2 Al1 O1 91.52(6) . . ?
O2 Al1 N1 110.29(6) . . ?
O2 Al1 N2 113.65(6) . . ?
N1 Al1 N2 111.67(7) . . ?
Al1 O1 K1 143.85(6) . . ?
C31 O1 K1 94.56(9) . . ?
C31 O1 Al1 109.68(10) . . ?
C32 O2 Al1 112.50(10) . . ?
Si1 N1 Al1 127.99(8) . . ?
C1 N1 Si1 114.05(11) . . ?
C1 N1 Al1 117.87(11) . . ?
Si2 N2 Al1 123.22(8) . . ?
C19 N2 Si2 119.33(12) . . ?
C19 N2 Al1 117.26(11) . . ?
C32 C41 K1 119.74(10) . 8_655 ?
C42 C41 K1 82.41(10) . 8_655 ?
C42 C41 C32 121.69(16) . . ?
C46 C41 K1 68.47(10) . 8_655 ?
C46 C41 C32 120.42(16) . . ?
C46 C41 C42 117.88(17) . . ?
C31 C34 K1 81.72(9) . . ?
C39 C34 K1 99.62(11) . . ?
C39 C34 C31 121.98(16) . . ?
C39 C34 C35 117.48(17) . . ?
C35 C34 K1 85.84(11) . . ?
C35 C34 C31 120.45(16) . . ?
C24 C19 N2 122.76(16) . . ?
C20 C19 N2 119.54(16) . . ?
C20 C19 C24 117.70(16) . . ?
O2 C32 C41 109.00(14) . . ?
O2 C32 C31 105.04(13) . . ?
O2 C32 C40 108.99(14) . . ?
C41 C32 C31 111.26(14) . . ?
C40 C32 C41 110.40(14) . . ?
C40 C32 C31 111.95(14) . . ?
C2 C1 N1 121.77(15) . . ?
C2 C1 C6 118.12(16) . . ?
C6 C1 N1 120.09(16) . . ?
C1 C2 C7 123.37(16) . . ?
C3 C2 C1 119.91(17) . . ?
C3 C2 C7 116.73(17) . . ?
O1 C31 K1 58.77(7) . . ?
O1 C31 C34 108.43(13) . . ?
O1 C31 C32 106.00(13) . . ?
O1 C31 C33 108.48(14) . . ?
C34 C31 K1 69.97(9) . . ?
C34 C31 C32 114.59(14) . . ?
C32 C31 K1 164.06(11) . . ?
C33 C31 K1 82.91(10) . . ?
C33 C31 C34 110.95(15) . . ?
C33 C31 C32 108.14(14) . . ?
C1 C6 C10 123.16(16) . . ?
C5 C6 C1 119.75(18) . . ?
C5 C6 C10 117.09(16) . . ?
C2 C7 H7 108.6 . . ?
C2 C7 C8 111.99(16) . . ?
C2 C7 C9 110.25(15) . . ?
C8 C7 H7 108.6 . . ?
C9 C7 H7 108.6 . . ?
C9 C7 C8 108.80(15) . . ?
C19 C24 C28 123.48(17) . . ?
C23 C24 C19 119.54(18) . . ?
C23 C24 C28 116.97(17) . . ?
K1 C42 H42 122.3 8_655 . ?
C41 C42 K1 74.48(10) . 8_655 ?
C41 C42 H42 119.5 . . ?
C43 C42 K1 74.98(12) . 8_655 ?
C43 C42 C41 120.92(18) . . ?
C43 C42 H42 119.5 . . ?
K1 C46 H46 108.2 8_655 . ?
C41 C46 K1 87.64(11) . 8_655 ?
C41 C46 H46 119.4 . . ?
C41 C46 C45 121.12(18) . . ?
C45 C46 K1 74.55(11) . 8_655 ?
C45 C46 H46 119.4 . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C33 H33A 112.5(13) . . ?
C31 C33 H33B 113.5(12) . . ?
C31 C33 H33C 108.5(14) . . ?
H33A C33 H33B 107.6(17) . . ?
H33A C33 H33C 107.0(18) . . ?
H33B C33 H33C 107.5(18) . . ?
Si2 C16 H16A 108.7 . . ?
Si2 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C15 C16 Si2 114.04(13) . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C19 C20 K1 108.30(11) . . ?
C19 C20 C25 122.27(16) . . ?
C25 C20 K1 92.04(11) . . ?
C21 C20 K1 73.24(11) . . ?
C21 C20 C19 119.94(18) . . ?
C21 C20 C25 117.58(17) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.18(18) . . ?
C38 C39 H39 119.4 . . ?
C20 C25 H25 107.7 . . ?
C20 C25 C26 114.90(17) . . ?
C20 C25 C27 109.08(17) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 109.42(18) . . ?
C27 C25 H25 107.7 . . ?
C6 C10 H10 107.7 . . ?
C6 C10 C11 111.92(16) . . ?
C6 C10 C12 111.38(17) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 110.16(16) . . ?
Si1 C15 H15A 108.7 . . ?
Si1 C15 H15B 108.7 . . ?
C16 C15 Si1 114.09(13) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
K1 C35 H35 91.1 . . ?
C34 C35 K1 68.73(10) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 K1 110.12(14) . . ?
C36 C35 C34 121.14(18) . . ?
C36 C35 H35 119.4 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.46(19) . . ?
C4 C3 H3 119.3 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.89(18) . . ?
C4 C5 H5 119.1 . . ?
C24 C23 H23 118.8 . . ?
C22 C23 C24 122.34(19) . . ?
C22 C23 H23 118.8 . . ?
K1 C45 H45 107.5 8_655 . ?
C46 C45 K1 80.06(12) . 8_655 ?
C46 C45 H45 119.8 . . ?
C44 C45 K1 82.76(12) . 8_655 ?
C44 C45 C46 120.34(19) . . ?
C44 C45 H45 119.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.70(19) . . ?
C37 C38 H38 119.7 . . ?
K1 C44 H44 111.9 8_655 . ?
C45 C44 K1 72.26(12) . 8_655 ?
C45 C44 H44 120.4 . . ?
C43 C44 K1 85.77(13) . 8_655 ?
C43 C44 C45 119.15(18) . . ?
C43 C44 H44 120.4 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C22 H22 120.8 . . ?
C23 C22 C21 118.40(18) . . ?
C21 C22 H22 120.8 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.77(18) . . ?
C5 C4 H4 120.6 . . ?
K1 C21 H21 80.6 . . ?
C20 C21 K1 82.81(11) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 K1 106.50(13) . . ?
C22 C21 C20 121.76(19) . . ?
C22 C21 H21 119.1 . . ?
C24 C28 H28 108.3 . . ?
C24 C28 C29 114.27(17) . . ?
C24 C28 C30 110.54(17) . . ?
C29 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
C30 C28 C29 106.97(17) . . ?
K1 C43 H43 118.3 8_655 . ?
C42 C43 K1 82.09(12) . 8_655 ?
C42 C43 H43 119.7 . . ?
C44 C43 K1 70.62(12) . 8_655 ?
C44 C43 C42 120.55(19) . . ?
C44 C43 H43 119.7 . . ?
C38 C37 H37 120.6 . . ?
C38 C37 C36 118.84(18) . . ?
C36 C37 H37 120.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.60(19) . . ?
C37 C36 H36 119.7 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1 C31 C34 51.37(13) . . . . ?
K1 O1 C31 C32 174.86(10) . . . . ?
K1 O1 C31 C33 -69.21(12) . . . . ?
K1 C41 C32 O2 -63.83(16) 8_655 . . . ?
K1 C41 C32 C31 -179.20(10) 8_655 . . . ?
K1 C41 C32 C40 55.86(17) 8_655 . . . ?
K1 C41 C42 C43 61.32(18) 8_655 . . . ?
K1 C41 C46 C45 -70.34(17) 8_655 . . . ?
K1 C34 C31 O1 -45.31(11) . . . . ?
K1 C34 C31 C32 -163.47(13) . . . . ?
K1 C34 C31 C33 73.72(13) . . . . ?
K1 C34 C39 C38 90.73(18) . . . . ?
K1 C34 C35 C36 -101.31(19) . . . . ?
K1 C42 C43 C44 61.89(19) 8_655 . . . ?
K1 C46 C45 C44 -75.47(18) 8_655 . . . ?
K1 C20 C25 C26 17.98(17) . . . . ?
K1 C20 C25 C27 141.23(14) . . . . ?
K1 C20 C21 C22 104.98(19) . . . . ?
K1 C35 C36 C37 -74.1(2) . . . . ?
K1 C45 C44 C43 -74.51(19) 8_655 . . . ?
K1 C44 C43 C42 -67.84(19) 8_655 . . . ?
Si1 N1 C1 C2 -78.44(18) . . . . ?
Si1 N1 C1 C6 99.60(17) . . . . ?
Si2 N2 C19 C24 -71.4(2) . . . . ?
Si2 N2 C19 C20 109.61(16) . . . . ?
Si2 C16 C15 Si1 -92.35(15) . . . . ?
Al1 O1 C31 K1 152.72(9) . . . . ?
Al1 O1 C31 C34 -155.91(11) . . . . ?
Al1 O1 C31 C32 -32.43(14) . . . . ?
Al1 O1 C31 C33 83.51(14) . . . . ?
Al1 O2 C32 C41 -151.53(11) . . . . ?
Al1 O2 C32 C31 -32.22(15) . . . . ?
Al1 O2 C32 C40 87.90(14) . . . . ?
Al1 N1 C1 C2 104.72(17) . . . . ?
Al1 N1 C1 C6 -77.24(18) . . . . ?
Al1 N2 C19 C24 103.86(17) . . . . ?
Al1 N2 C19 C20 -75.13(19) . . . . ?
O1 Al1 O2 C32 12.98(11) . . . . ?
O1 Al1 N1 Si1 100.11(11) . . . . ?
O1 Al1 N1 C1 -83.55(13) . . . . ?
O1 Al1 N2 Si2 -178.33(8) . . . . ?
O1 Al1 N2 C19 6.61(14) . . . . ?
O2 Al1 O1 K1 142.68(10) . . . . ?
O2 Al1 O1 C31 13.44(11) . . . . ?
O2 Al1 N1 Si1 -157.18(9) . . . . ?
O2 Al1 N1 C1 19.16(14) . . . . ?
O2 Al1 N2 Si2 80.01(11) . . . . ?
O2 Al1 N2 C19 -95.04(13) . . . . ?
O2 C32 C31 K1 57.5(4) . . . . ?
O2 C32 C31 O1 41.25(16) . . . . ?
O2 C32 C31 C34 160.77(14) . . . . ?
O2 C32 C31 C33 -74.92(16) . . . . ?
N1 Si1 C15 C16 35.43(16) . . . . ?
N1 Al1 O1 K1 -103.57(11) . . . . ?
N1 Al1 O1 C31 127.19(11) . . . . ?
N1 Al1 O2 C32 -106.62(12) . . . . ?
N1 Al1 N2 Si2 -45.53(11) . . . . ?
N1 Al1 N2 C19 139.41(12) . . . . ?
N1 C1 C2 C7 -4.9(3) . . . . ?
N1 C1 C2 C3 174.81(16) . . . . ?
N1 C1 C6 C10 5.1(3) . . . . ?
N1 C1 C6 C5 -174.63(16) . . . . ?
N2 Si2 C16 C15 38.69(16) . . . . ?
N2 Al1 O1 K1 26.50(12) . . . . ?
N2 Al1 O1 C31 -102.74(11) . . . . ?
N2 Al1 O2 C32 127.11(11) . . . . ?
N2 Al1 N1 Si1 -29.80(12) . . . . ?
N2 Al1 N1 C1 146.54(12) . . . . ?
N2 C19 C24 C23 -174.94(16) . . . . ?
N2 C19 C24 C28 5.6(3) . . . . ?
N2 C19 C20 K1 92.19(16) . . . . ?
N2 C19 C20 C25 -12.5(3) . . . . ?
N2 C19 C20 C21 172.99(16) . . . . ?
C41 C32 C31 K1 175.3(3) . . . . ?
C41 C32 C31 O1 159.04(14) . . . . ?
C41 C32 C31 C34 -81.43(18) . . . . ?
C41 C32 C31 C33 42.88(19) . . . . ?
C41 C42 C43 K1 -61.07(17) . . . 8_655 ?
C41 C42 C43 C44 0.8(3) . . . . ?
C41 C46 C45 K1 77.48(17) . . . 8_655 ?
C41 C46 C45 C44 2.0(3) . . . . ?
C34 C39 C38 C37 1.8(3) . . . . ?
C34 C35 C36 C37 2.6(3) . . . . ?
C19 C24 C23 C22 1.0(3) . . . . ?
C19 C24 C28 C29 -135.11(19) . . . . ?
C19 C24 C28 C30 104.2(2) . . . . ?
C19 C20 C25 C26 131.2(2) . . . . ?
C19 C20 C25 C27 -105.6(2) . . . . ?
C19 C20 C21 K1 -101.83(16) . . . . ?
C19 C20 C21 C22 3.1(3) . . . . ?
C32 C41 C42 K1 120.38(16) . . . 8_655 ?
C32 C41 C42 C43 -178.30(17) . . . . ?
C32 C41 C46 K1 -112.75(15) . . . 8_655 ?
C32 C41 C46 C45 176.91(17) . . . . ?
C1 C2 C7 C8 -132.03(18) . . . . ?
C1 C2 C7 C9 106.7(2) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C6 C10 C11 -112.67(19) . . . . ?
C1 C6 C10 C12 123.52(19) . . . . ?
C1 C6 C5 C4 -1.4(3) . . . . ?
C2 C1 C6 C10 -176.82(17) . . . . ?
C2 C1 C6 C5 3.5(3) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C31 C34 C39 C38 176.92(17) . . . . ?
C31 C34 C35 K1 -77.86(14) . . . . ?
C31 C34 C35 C36 -179.17(18) . . . . ?
C6 C1 C2 C7 177.07(17) . . . . ?
C6 C1 C2 C3 -3.3(3) . . . . ?
C6 C5 C4 C3 -1.0(3) . . . . ?
C7 C2 C3 C4 -179.36(18) . . . . ?
C24 C19 C20 K1 -86.86(16) . . . . ?
C24 C19 C20 C25 168.47(17) . . . . ?
C24 C19 C20 C21 -6.1(3) . . . . ?
C24 C23 C22 C21 -4.0(3) . . . . ?
C42 C41 C32 O2 -163.84(16) . . . . ?
C42 C41 C32 C31 80.8(2) . . . . ?
C42 C41 C32 C40 -44.2(2) . . . . ?
C42 C41 C46 K1 68.32(16) . . . 8_655 ?
C42 C41 C46 C45 -2.0(3) . . . . ?
C46 C41 C32 O2 17.3(2) . . . . ?
C46 C41 C32 C31 -98.11(19) . . . . ?
C46 C41 C32 C40 136.96(17) . . . . ?
C46 C41 C42 K1 -60.70(15) . . . 8_655 ?
C46 C41 C42 C43 0.6(3) . . . . ?
C46 C45 C44 K1 73.98(18) . . . 8_655 ?
C46 C45 C44 C43 -0.5(3) . . . . ?
C40 C32 C31 K1 -60.7(4) . . . . ?
C40 C32 C31 O1 -76.89(17) . . . . ?
C40 C32 C31 C34 42.6(2) . . . . ?
C40 C32 C31 C33 166.94(15) . . . . ?
C16 Si2 N2 Al1 48.25(12) . . . . ?
C16 Si2 N2 C19 -136.79(13) . . . . ?
C20 C19 C24 C23 4.1(3) . . . . ?
C20 C19 C24 C28 -175.38(17) . . . . ?
C39 C34 C31 K1 -96.21(16) . . . . ?
C39 C34 C31 O1 -141.53(16) . . . . ?
C39 C34 C31 C32 100.32(19) . . . . ?
C39 C34 C31 C33 -22.5(2) . . . . ?
C39 C34 C35 K1 98.69(15) . . . . ?
C39 C34 C35 C36 -2.6(3) . . . . ?
C39 C38 C37 C36 -1.8(3) . . . . ?
C25 C20 C21 K1 83.38(16) . . . . ?
C25 C20 C21 C22 -171.64(18) . . . . ?
C10 C6 C5 C4 178.89(18) . . . . ?
C15 Si1 N1 Al1 43.23(13) . . . . ?
C15 Si1 N1 C1 -133.23(12) . . . . ?
C35 C34 C31 K1 80.18(15) . . . . ?
C35 C34 C31 O1 34.9(2) . . . . ?
C35 C34 C31 C32 -83.3(2) . . . . ?
C35 C34 C31 C33 153.90(17) . . . . ?
C35 C34 C39 C38 0.4(3) . . . . ?
C3 C2 C7 C8 48.3(2) . . . . ?
C3 C2 C7 C9 -73.0(2) . . . . ?
C14 Si1 N1 Al1 -77.30(13) . . . . ?
C14 Si1 N1 C1 106.24(13) . . . . ?
C14 Si1 C15 C16 161.90(13) . . . . ?
C5 C6 C10 C11 67.0(2) . . . . ?
C5 C6 C10 C12 -56.8(2) . . . . ?
C23 C24 C28 C29 45.4(2) . . . . ?
C23 C24 C28 C30 -75.3(2) . . . . ?
C23 C22 C21 K1 93.65(19) . . . . ?
C23 C22 C21 C20 1.9(3) . . . . ?
C45 C44 C43 K1 66.98(17) . . . 8_655 ?
C45 C44 C43 C42 -0.9(3) . . . . ?
C38 C37 C36 C35 -0.4(3) . . . . ?
C13 Si1 N1 Al1 160.12(10) . . . . ?
C13 Si1 N1 C1 -16.33(15) . . . . ?
C13 Si1 C15 C16 -84.23(15) . . . . ?
C21 C20 C25 C26 -54.2(2) . . . . ?
C21 C20 C25 C27 69.1(2) . . . . ?
C28 C24 C23 C22 -179.55(18) . . . . ?
C17 Si2 N2 Al1 163.36(10) . . . . ?
C17 Si2 N2 C19 -21.68(16) . . . . ?
C17 Si2 C16 C15 -79.78(15) . . . . ?
C18 Si2 N2 Al1 -71.79(13) . . . . ?
C18 Si2 N2 C19 103.17(15) . . . . ?
C18 Si2 C16 C15 165.00(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===end
####################################################################### 
# 
# 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_s22msh26-cpd14
_database_code_depnum_ccdc_archive 'CCDC 2167481'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C156 H272 Al4 K4 N8 O4 Si8)'
_chemical_formula_sum            'C39 H68 Al K N2 O Si2'
_chemical_formula_weight         703.21
_chemical_melting_point          ?
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   44.6873(10)
_cell_length_b                   12.43270(10)
_cell_length_c                   37.5655(8)
_cell_angle_alpha                90
_cell_angle_beta                 127.202(3)
_cell_angle_gamma                90
_cell_volume                     16623.8(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    33906
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.6520
_cell_measurement_theta_min      4.2810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.897
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6144
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.057
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            156548
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.284
_diffrn_reflns_theta_min         3.761
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14031
_reflns_number_total             16566
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         16566
_refine_ls_number_restraints     499
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+15.9834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          
;
The asymmetric unit in this structure corresponds to one quarter of a tetramer. 
Disorder prevailed in two regions. In particular, the methyl groups which form 
part of the tert-butyl functionalities based on C32 and C36 were each treated 
for an 80:20 site-occupancy split while the Dipp moiety attached to n1 was 
modelled to take account of a 2-component disorder in a 55:45 ratio.
All hydrogens were included at calculated positions, but those attached at 
C8, C18, C30, C48, C57 and C69 were refined with free Uiso values as a 
measure of credibility for interactions with potassium centres. 
Distance and ADP restraints were employed, on merit, in disordered 
regions to assist convergence.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C36 \\sim C39A-C36 \\sim C37-C36 \\sim C37A-C36 \\sim C38-C36 \\sim
C38A-C36
 with sigma of 0.005
 C11A-C10A \\sim C11-C10 \\sim C12-C10 \\sim C12A-C10A \\sim C8A-C7A \\sim
C8-C7 \\sim C9A-C7A \\sim C9-C7
 with sigma of 0.005
 C7-C2 \\sim C7A-C2A \\sim C6A-C10A \\sim C6-C10
 with sigma of 0.005
 C37-C37A \\sim C38-C38A \\sim C39-C39A
 with sigma of 0.02
 C39A-C39 \\sim C38A-C38 \\sim C37A-C37
 with sigma of 0.02
 C32-C35 \\sim C32-C35A
 with sigma of 0.02
 C32-C33 \\sim C32-C33A
 with sigma of 0.02
 C32-C34 \\sim C32-C34A
 with sigma of 0.02
 C34A-C34 \\sim C33A-C33 \\sim C35A-C35
 with sigma of 0.02
 C34-C32 \\sim C34A-C32 \\sim C33A-C32 \\sim C33-C32 \\sim C35A-C32 \\sim
C35-C32
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A
\\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01 within 2A
C37 \\sim C38 \\sim C39 \\sim C37A \\sim C38A \\sim C39A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
C34 \\sim C34A \\sim C33A \\sim C33 \\sim C35A \\sim C35: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: C33(0.8) H33A(0.8) H33B(0.8) H33C(0.8) C34(0.8) H34A(0.8)
 H34B(0.8) H34C(0.8) C35(0.8) H35A(0.8) H35B(0.8) H35C(0.8) C1(0.55) C2(0.55)
 C3(0.55) H3(0.55) C4(0.55) H4(0.55) C5(0.55) H5(0.55) C6(0.55) C7(0.55)
 H7(0.55) C8(0.55) H8A(0.55) H8B(0.55) H8C(0.55) C9(0.55) H9A(0.55) H9B(0.55)
 H9C(0.55) C10(0.55) H10(0.55) C11(0.55) H11A(0.55) H11B(0.55) H11C(0.55)
 C12(0.55) H12A(0.55) H12B(0.55) H12C(0.55) C37(0.8) H37A(0.8) H37B(0.8)
 H37C(0.8) C38(0.8) H38A(0.8) H38B(0.8) H38C(0.8) C39(0.8) H39A(0.8) H39B(0.8)
 H39C(0.8) C1A(0.45) C2A(0.45) C3A(0.45) H3A(0.45) C4A(0.45) H4A(0.45)
 C5A(0.45) H5A(0.45) C6A(0.45) C7A(0.45) H7A(0.45) C8A(0.45) H8AA(0.45)
 H8AB(0.45) H8AC(0.45) C9A(0.45) H9AA(0.45) H9AB(0.45) H9AC(0.45) C10A(0.45)
 H10A(0.45) C11A(0.45) H11D(0.45) H11E(0.45) H11F(0.45) C12A(0.45) H12D(0.45)
 H12E(0.45) H12F(0.45) C37A(0.2) H37D(0.2) H37E(0.2) H37F(0.2) C38A(0.2)
 H38D(0.2) H38E(0.2) H38F(0.2) C39A(0.2) H39D(0.2) H39E(0.2) H39F(0.2)
 C34A(0.2) H34D(0.2) H34E(0.2) H34F(0.2) C33A(0.2) H33D(0.2) H33E(0.2)
 H33F(0.2) C35A(0.2) H35D(0.2) H35E(0.2) H35F(0.2)
5.a Ternary CH refined with riding coordinates:
 C25(H25), C28(H28), C31(H31), C46(H46), C49(H49), C64(H64), C67(H67),
 C70(H70), C7(H7), C10(H10), C7A(H7A), C10A(H10A)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C30(H30A,H30B), C54(H54A,H54B), C55(H55A,
 H55B), C69(H69A,H69B)
5.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C42(H42), C43(H43), C44(H44), C60(H60),
 C61(H61), C62(H62), C3(H3), C4(H4), C5(H5), C3A(H3A), C4A(H4A), C5A(H5A)
5.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C1A(C2A,C3A,C4A,C5A,C6A)
5.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,
 H77C), C78(H78A,H78B,H78C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C11A(H11D,H11E,H11F),
 C12A(H12D,H12E,H12F), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F), C39A(H39D,
 H39E,H39F), C34A(H34D,H34E,H34F), C33A(H33D,H33E,H33F), C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.45104(2) 0.42307(4) 0.59946(2) 0.03845(10) Uani 1 1 d . . . . .
K2 K 0.36671(2) 0.88407(5) 0.38735(2) 0.04964(12) Uani 1 1 d . . . . .
Si1 Si 0.62789(2) 0.00677(5) 0.75865(2) 0.04015(13) Uani 1 1 d . . . . .
Si2 Si 0.54412(2) 0.19280(4) 0.71374(2) 0.02677(10) Uani 1 1 d . . . . .
Si3 Si 0.29148(2) 0.43893(4) 0.47641(2) 0.04165(13) Uani 1 1 d . . . . .
Si4 Si 0.29443(2) 0.68939(4) 0.41695(2) 0.02972(10) Uani 1 1 d . . . . .
Al1 Al 0.60360(2) 0.20974(5) 0.69071(2) 0.02901(11) Uani 1 1 d . . . . .
Al2 Al 0.36351(2) 0.60252(4) 0.51622(2) 0.02368(10) Uani 1 1 d . . . . .
O1 O 0.64124(4) 0.30007(13) 0.71521(4) 0.0394(3) Uani 1 1 d . . . . .
O2 O 0.37602(3) 0.65464(10) 0.56700(4) 0.0292(3) Uani 1 1 d . . . . .
N1 N 0.62073(5) 0.06779(14) 0.71247(5) 0.0388(4) Uani 1 1 d . . . . .
N2 N 0.56580(4) 0.26174(12) 0.69516(5) 0.0256(3) Uani 1 1 d . . . . .
N3 N 0.33873(4) 0.46764(12) 0.50398(5) 0.0284(3) Uani 1 1 d . . . . .
N4 N 0.33759(4) 0.70450(11) 0.46859(4) 0.0256(3) Uani 1 1 d . . . . .
C13 C 0.65078(9) -0.1288(2) 0.77076(10) 0.0696(9) Uani 1 1 d . . . . .
H13A H 0.6373 -0.1712 0.7439 0.104 Uiso 1 1 calc R U . . .
H13B H 0.6505 -0.1646 0.7932 0.104 Uiso 1 1 calc R U . . .
H13C H 0.6763 -0.1199 0.7814 0.104 Uiso 1 1 calc R U . . .
C14 C 0.65766(8) 0.0878(2) 0.81056(7) 0.0613(7) Uani 1 1 d . . . . .
H14A H 0.6811 0.1043 0.8159 0.092 Uiso 1 1 calc R U . . .
H14B H 0.6624 0.0476 0.8353 0.092 Uiso 1 1 calc R U . . .
H14C H 0.6449 0.1534 0.8073 0.092 Uiso 1 1 calc R U . . .
C15 C 0.58242(7) -0.01642(18) 0.75066(8) 0.0474(5) Uani 1 1 d . . . . .
H15A H 0.5772 -0.0930 0.7465 0.057 Uiso 1 1 calc R U . . .
H15B H 0.5864 0.0034 0.7782 0.057 Uiso 1 1 calc R U . . .
C16 C 0.54699(6) 0.04259(16) 0.71203(7) 0.0392(4) Uani 1 1 d . . . . .
H16A H 0.5257 0.0129 0.7095 0.047 Uiso 1 1 calc R U . . .
H16B H 0.5436 0.0243 0.6847 0.047 Uiso 1 1 calc R U . . .
C17 C 0.56166(6) 0.22555(19) 0.77225(6) 0.0423(5) Uani 1 1 d . . . . .
H17A H 0.5886 0.2292 0.7914 0.064 Uiso 1 1 calc R U . . .
H17B H 0.5537 0.1706 0.7828 0.064 Uiso 1 1 calc R U . . .
H17C H 0.5516 0.2936 0.7724 0.064 Uiso 1 1 calc R U . . .
C18 C 0.49227(5) 0.22078(18) 0.67479(7) 0.0391(4) Uani 1 1 d . . . . .
H18A H 0.4877 0.2943 0.6780 0.054(7) Uiso 1 1 calc R . . . .
H18B H 0.4795 0.1741 0.6819 0.057(7) Uiso 1 1 calc R . . . .
H18C H 0.4831 0.2082 0.6445 0.055(7) Uiso 1 1 calc R . . . .
C19 C 0.54681(4) 0.35018(14) 0.66509(6) 0.0266(3) Uani 1 1 d . . . . .
C20 C 0.54442(5) 0.45425(15) 0.67867(6) 0.0313(4) Uani 1 1 d . . . . .
C21 C 0.52855(5) 0.53821(16) 0.64743(7) 0.0396(4) Uani 1 1 d . . . . .
H21 H 0.5271 0.6064 0.6565 0.047 Uiso 1 1 calc R U . . .
C22 C 0.51500(6) 0.52275(17) 0.60359(7) 0.0423(5) Uani 1 1 d . . . . .
H22 H 0.5057 0.5804 0.5838 0.051 Uiso 1 1 calc R U . . .
C23 C 0.51542(5) 0.42051(17) 0.58951(6) 0.0359(4) Uani 1 1 d . . . . .
H23 H 0.5055 0.4094 0.5598 0.043 Uiso 1 1 calc R U . . .
C24 C 0.53038(5) 0.33364(15) 0.61897(6) 0.0288(4) Uani 1 1 d . . . . .
C25 C 0.55909(6) 0.48151(16) 0.72621(7) 0.0370(4) Uani 1 1 d . . . . .
H25 H 0.5750 0.4219 0.7457 0.044 Uiso 1 1 calc R U . . .
C26 C 0.58264(7) 0.58485(19) 0.74387(8) 0.0505(5) Uani 1 1 d . . . . .
H26A H 0.6013 0.5818 0.7390 0.076 Uiso 1 1 calc R U . . .
H26B H 0.5947 0.5916 0.7753 0.076 Uiso 1 1 calc R U . . .
H26C H 0.5666 0.6458 0.7284 0.076 Uiso 1 1 calc R U . . .
C27 C 0.52676(7) 0.4949(2) 0.72970(9) 0.0520(6) Uani 1 1 d . . . . .
H27A H 0.5109 0.5531 0.7108 0.078 Uiso 1 1 calc R U . . .
H27B H 0.5369 0.5103 0.7601 0.078 Uiso 1 1 calc R U . . .
H27C H 0.5124 0.4297 0.7203 0.078 Uiso 1 1 calc R U . . .
C28 C 0.53188(5) 0.22227(16) 0.60371(6) 0.0318(4) Uani 1 1 d . . . . .
H28 H 0.5246 0.1713 0.6172 0.038 Uiso 1 1 calc R U . . .
C29 C 0.50466(6) 0.20562(19) 0.55308(6) 0.0433(5) Uani 1 1 d . . . . .
H29A H 0.4797 0.2246 0.5425 0.065 Uiso 1 1 calc R U . . .
H29B H 0.5051 0.1315 0.5462 0.065 Uiso 1 1 calc R U . . .
H29C H 0.5121 0.2502 0.5388 0.065 Uiso 1 1 calc R U . . .
C30 C 0.57317(5) 0.19720(16) 0.62358(6) 0.0334(4) Uani 1 1 d . . . . .
H30A H 0.5822 0.2479 0.6124 0.043(6) Uiso 1 1 calc R . . . .
H30B H 0.5752 0.1251 0.6153 0.047(6) Uiso 1 1 calc R . . . .
C31 C 0.64688(5) 0.41146(19) 0.72599(7) 0.0420(5) Uani 1 1 d . . . . .
H31 H 0.6236 0.4373 0.7202 0.050 Uiso 1 1 calc R U . . .
C32 C 0.67830(6) 0.4245(2) 0.77764(7) 0.0534(6) Uani 1 1 d D . . . .
C33 C 0.65989(10) 0.3821(3) 0.79902(11) 0.0567(9) Uani 0.8 1 d D U P A 1
H33A H 0.6411 0.4320 0.7934 0.085 Uiso 0.8 1 calc R U P A 1
H33B H 0.6787 0.3743 0.8307 0.085 Uiso 0.8 1 calc R U P A 1
H33C H 0.6484 0.3135 0.7863 0.085 Uiso 0.8 1 calc R U P A 1
C34 C 0.71270(9) 0.3513(4) 0.79549(12) 0.0662(10) Uani 0.8 1 d D U P A 1
H34A H 0.7045 0.2783 0.7867 0.099 Uiso 0.8 1 calc R U P A 1
H34B H 0.7297 0.3559 0.8275 0.099 Uiso 0.8 1 calc R U P A 1
H34C H 0.7253 0.3744 0.7833 0.099 Uiso 0.8 1 calc R U P A 1
C35 C 0.68941(14) 0.5426(3) 0.79243(14) 0.0664(11) Uani 0.8 1 d D U P A 1
H35A H 0.7026 0.5702 0.7815 0.100 Uiso 0.8 1 calc R U P A 1
H35B H 0.7054 0.5466 0.8245 0.100 Uiso 0.8 1 calc R U P A 1
H35C H 0.6672 0.5847 0.7805 0.100 Uiso 0.8 1 calc R U P A 1
C36 C 0.65085(5) 0.47490(17) 0.69256(7) 0.0447(5) Uani 1 1 d D . . . .
C40 C 0.36319(5) 0.37610(14) 0.52401(6) 0.0283(3) Uani 1 1 d . . . . .
C41 C 0.37373(5) 0.33240(15) 0.56504(6) 0.0315(4) Uani 1 1 d . . . . .
C42 C 0.39662(5) 0.24116(15) 0.58297(6) 0.0358(4) Uani 1 1 d . . . . .
H42 H 0.4026 0.2118 0.6093 0.043 Uiso 1 1 calc R U . . .
C43 C 0.41056(5) 0.19368(15) 0.56271(7) 0.0376(4) Uani 1 1 d . . . . .
H43 H 0.4260 0.1334 0.5753 0.045 Uiso 1 1 calc R U . . .
C44 C 0.40131(5) 0.23689(15) 0.52337(7) 0.0359(4) Uani 1 1 d . . . . .
H44 H 0.4113 0.2063 0.5101 0.043 Uiso 1 1 calc R U . . .
C45 C 0.37739(5) 0.32501(14) 0.50303(6) 0.0319(4) Uani 1 1 d . . . . .
C46 C 0.36226(6) 0.3838(2) 0.59175(7) 0.0442(5) Uani 1 1 d . . . . .
H46 H 0.3444 0.4418 0.5737 0.053 Uiso 1 1 calc R U . . .
C47 C 0.34292(8) 0.3037(3) 0.60293(9) 0.0711(8) Uani 1 1 d . . . . .
H47A H 0.3225 0.2693 0.5760 0.107 Uiso 1 1 calc R U . . .
H47B H 0.3334 0.3413 0.6165 0.107 Uiso 1 1 calc R U . . .
H47C H 0.3607 0.2504 0.6233 0.107 Uiso 1 1 calc R U . . .
C48 C 0.39654(7) 0.43341(19) 0.63448(7) 0.0469(5) Uani 1 1 d . . . . .
H48A H 0.4157 0.3796 0.6510 0.050(7) Uiso 1 1 calc R . . . .
H48B H 0.3895 0.4605 0.6524 0.059(7) Uiso 1 1 calc R . . . .
H48C H 0.4060 0.4913 0.6269 0.059(8) Uiso 1 1 calc R . . . .
C49 C 0.36606(6) 0.36085(16) 0.45773(7) 0.0408(5) Uani 1 1 d . . . . .
H49 H 0.3606 0.4381 0.4547 0.049 Uiso 1 1 calc R U . . .
C50 C 0.33003(8) 0.30256(18) 0.42017(7) 0.0568(6) Uani 1 1 d . . . . .
H50A H 0.3347 0.2266 0.4224 0.085 Uiso 1 1 calc R U . . .
H50B H 0.3225 0.3281 0.3917 0.085 Uiso 1 1 calc R U . . .
H50C H 0.3104 0.3166 0.4229 0.085 Uiso 1 1 calc R U . . .
C51 C 0.39674(8) 0.34286(19) 0.45185(9) 0.0575(7) Uani 1 1 d . . . . .
H51A H 0.4201 0.3711 0.4773 0.086 Uiso 1 1 calc R U . . .
H51B H 0.3900 0.3790 0.4253 0.086 Uiso 1 1 calc R U . . .
H51C H 0.3994 0.2672 0.4492 0.086 Uiso 1 1 calc R U . . .
C52 C 0.26952(7) 0.5014(2) 0.50052(11) 0.0701(8) Uani 1 1 d . . . . .
H52A H 0.2814 0.4743 0.5302 0.105 Uiso 1 1 calc R U . . .
H52B H 0.2432 0.4842 0.4822 0.105 Uiso 1 1 calc R U . . .
H52C H 0.2726 0.5781 0.5017 0.105 Uiso 1 1 calc R U . . .
C53 C 0.28273(6) 0.29118(16) 0.47529(8) 0.0466(5) Uani 1 1 d . . . . .
H53A H 0.2930 0.2535 0.4625 0.070 Uiso 1 1 calc R U . . .
H53B H 0.2562 0.2783 0.4575 0.070 Uiso 1 1 calc R U . . .
H53C H 0.2946 0.2660 0.5052 0.070 Uiso 1 1 calc R U . . .
C54 C 0.26314(7) 0.4822(2) 0.41558(9) 0.0667(8) Uani 1 1 d . . . . .
H54A H 0.2529 0.4177 0.3974 0.080 Uiso 1 1 calc R U . . .
H54B H 0.2420 0.5244 0.4089 0.080 Uiso 1 1 calc R U . . .
C55 C 0.28239(7) 0.54618(18) 0.40043(7) 0.0542(6) Uani 1 1 d . . . . .
H55A H 0.2664 0.5433 0.3680 0.065 Uiso 1 1 calc R U . . .
H55B H 0.3055 0.5089 0.4111 0.065 Uiso 1 1 calc R U . . .
C56 C 0.25242(5) 0.74832(18) 0.40937(7) 0.0424(5) Uani 1 1 d . . . . .
H56A H 0.2533 0.7316 0.4349 0.064 Uiso 1 1 calc R U . . .
H56B H 0.2300 0.7186 0.3830 0.064 Uiso 1 1 calc R U . . .
H56C H 0.2524 0.8250 0.4063 0.064 Uiso 1 1 calc R U . . .
C57 C 0.29721(6) 0.7469(2) 0.37266(7) 0.0470(5) Uani 1 1 d . . . . .
H57A H 0.3024 0.8226 0.3778 0.056(7) Uiso 1 1 calc R . . . .
H57B H 0.2737 0.7359 0.3438 0.065(8) Uiso 1 1 calc R . . . .
H57C H 0.3169 0.7117 0.3739 0.071(9) Uiso 1 1 calc R . . . .
C58 C 0.36201(5) 0.78712(14) 0.47367(5) 0.0272(3) Uani 1 1 d . . . . .
C59 C 0.35422(5) 0.89830(15) 0.47216(6) 0.0317(4) Uani 1 1 d . . . . .
C60 C 0.37992(6) 0.97425(16) 0.47792(7) 0.0388(4) Uani 1 1 d . . . . .
H60 H 0.3741 1.0469 0.4757 0.047 Uiso 1 1 calc R U . . .
C61 C 0.41363(6) 0.94498(17) 0.48674(7) 0.0418(4) Uani 1 1 d . . . . .
H61 H 0.4308 0.9970 0.4918 0.050 Uiso 1 1 calc R U . . .
C62 C 0.42140(5) 0.83633(16) 0.48791(6) 0.0363(4) Uani 1 1 d . . . . .
H62 H 0.4440 0.8158 0.4937 0.044 Uiso 1 1 calc R U . . .
C63 C 0.39613(5) 0.75756(15) 0.48054(6) 0.0298(4) Uani 1 1 d . . . . .
C64 C 0.31961(5) 0.94137(15) 0.46634(6) 0.0346(4) Uani 1 1 d . . . . .
H64 H 0.3061 0.8801 0.4668 0.042 Uiso 1 1 calc R U . . .
C65 C 0.33027(6) 1.01773(16) 0.50449(7) 0.0428(5) Uani 1 1 d . . . . .
H65A H 0.3406 1.0828 0.5023 0.064 Uiso 1 1 calc R U . . .
H65B H 0.3486 0.9837 0.5327 0.064 Uiso 1 1 calc R U . . .
H65C H 0.3083 1.0345 0.5024 0.064 Uiso 1 1 calc R U . . .
C66 C 0.29273(6) 1.00108(17) 0.42186(8) 0.0474(5) Uani 1 1 d . . . . .
H66A H 0.2714 1.0264 0.4197 0.071 Uiso 1 1 calc R U . . .
H66B H 0.2844 0.9530 0.3975 0.071 Uiso 1 1 calc R U . . .
H66C H 0.3055 1.0611 0.4205 0.071 Uiso 1 1 calc R U . . .
C67 C 0.40433(5) 0.63911(15) 0.47983(6) 0.0305(4) Uani 1 1 d . . . . .
H67 H 0.3819 0.6082 0.4526 0.037 Uiso 1 1 calc R U . . .
C68 C 0.43708(6) 0.61964(17) 0.47776(7) 0.0398(4) Uani 1 1 d . . . . .
H68A H 0.4598 0.6479 0.5042 0.060 Uiso 1 1 calc R U . . .
H68B H 0.4321 0.6550 0.4520 0.060 Uiso 1 1 calc R U . . .
H68C H 0.4399 0.5438 0.4758 0.060 Uiso 1 1 calc R U . . .
C69 C 0.40998(5) 0.58061(14) 0.51985(6) 0.0283(3) Uani 1 1 d . . . . .
H69A H 0.4318 0.6096 0.5477 0.044(6) Uiso 1 1 calc R . . . .
H69B H 0.4141 0.5045 0.5188 0.034(5) Uiso 1 1 calc R . . . .
C70 C 0.37752(5) 0.75925(15) 0.58312(6) 0.0315(4) Uani 1 1 d . . . . .
H70 H 0.3707 0.8089 0.5590 0.038 Uiso 1 1 calc R U . . .
C71 C 0.41897(6) 0.78891(17) 0.62379(7) 0.0396(4) Uani 1 1 d . . . . .
C72 C 0.42434(7) 0.9109(2) 0.63073(9) 0.0562(6) Uani 1 1 d . . . . .
H72A H 0.4153 0.9451 0.6030 0.084 Uiso 1 1 calc R U . . .
H72B H 0.4505 0.9267 0.6526 0.084 Uiso 1 1 calc R U . . .
H72C H 0.4105 0.9373 0.6409 0.084 Uiso 1 1 calc R U . . .
C73 C 0.44509(6) 0.7512(2) 0.61292(8) 0.0516(6) Uani 1 1 d . . . . .
H73A H 0.4444 0.6742 0.6110 0.077 Uiso 1 1 calc R U . . .
H73B H 0.4703 0.7744 0.6361 0.077 Uiso 1 1 calc R U . . .
H73C H 0.4370 0.7814 0.5849 0.077 Uiso 1 1 calc R U . . .
C74 C 0.43265(7) 0.7363(2) 0.66830(7) 0.0540(6) Uani 1 1 d . . . . .
H74A H 0.4192 0.7662 0.6784 0.081 Uiso 1 1 calc R U . . .
H74B H 0.4590 0.7497 0.6902 0.081 Uiso 1 1 calc R U . . .
H74C H 0.4283 0.6602 0.6641 0.081 Uiso 1 1 calc R U . . .
C75 C 0.34541(6) 0.76898(16) 0.58856(6) 0.0362(4) Uani 1 1 d . . . . .
C76 C 0.34619(7) 0.8725(2) 0.61141(8) 0.0506(5) Uani 1 1 d . . . . .
H76A H 0.3673 0.8707 0.6425 0.076 Uiso 1 1 calc R U . . .
H76B H 0.3234 0.8779 0.6086 0.076 Uiso 1 1 calc R U . . .
H76C H 0.3483 0.9335 0.5974 0.076 Uiso 1 1 calc R U . . .
C77 C 0.30828(6) 0.77157(18) 0.54111(7) 0.0404(4) Uani 1 1 d . . . . .
H77A H 0.3059 0.8394 0.5274 0.061 Uiso 1 1 calc R U . . .
H77B H 0.2877 0.7624 0.5425 0.061 Uiso 1 1 calc R U . . .
H77C H 0.3081 0.7145 0.5237 0.061 Uiso 1 1 calc R U . . .
C78 C 0.34406(6) 0.67235(19) 0.61286(7) 0.0457(5) Uani 1 1 d . . . . .
H78A H 0.3432 0.6071 0.5986 0.069 Uiso 1 1 calc R U . . .
H78B H 0.3221 0.6772 0.6118 0.069 Uiso 1 1 calc R U . . .
H78C H 0.3661 0.6722 0.6434 0.069 Uiso 1 1 calc R U . . .
C1 C 0.63020(18) -0.0014(6) 0.6890(3) 0.0388(15) Uani 0.55 1 d G U P B 1
C2 C 0.66740(16) 0.0004(5) 0.7045(2) 0.0476(15) Uani 0.55 1 d DG U P B 1
C3 C 0.67877(11) -0.0638(5) 0.6843(2) 0.0520(15) Uani 0.55 1 d G U P B 1
H3 H 0.7037 -0.0626 0.6947 0.062 Uiso 0.55 1 calc R U P B 1
C4 C 0.65293(13) -0.1300(4) 0.6487(2) 0.0561(16) Uani 0.55 1 d G U P B 1
H4 H 0.6605 -0.1730 0.6352 0.067 Uiso 0.55 1 calc R U P B 1
C5 C 0.61573(12) -0.1318(5) 0.6332(2) 0.0543(16) Uani 0.55 1 d G U P B 1
H5 H 0.5984 -0.1761 0.6093 0.065 Uiso 0.55 1 calc R U P B 1
C6 C 0.60437(13) -0.0675(6) 0.6533(3) 0.0409(12) Uani 0.55 1 d DG U P B 1
C7 C 0.6967(2) 0.0765(5) 0.7411(2) 0.0520(16) Uani 0.55 1 d D U P B 1
H7 H 0.6842 0.1211 0.7501 0.062 Uiso 0.55 1 calc R U P B 1
C8 C 0.71306(17) 0.1517(8) 0.7246(3) 0.0506(17) Uani 0.55 1 d D U P B 1
H8A H 0.7230 0.1097 0.7124 0.063(15) Uiso 0.55 1 calc R . P B 1
H8B H 0.7328 0.1942 0.7490 0.08(3) Uiso 0.55 1 calc R . P B 1
H8C H 0.6936 0.1982 0.7018 0.039(11) Uiso 0.55 1 calc R . P B 1
C9 C 0.7276(2) 0.0124(6) 0.7821(2) 0.072(2) Uani 0.55 1 d D U P B 1
H9A H 0.7173 -0.0230 0.7952 0.108 Uiso 0.55 1 calc R U P B 1
H9B H 0.7473 0.0602 0.8036 0.108 Uiso 0.55 1 calc R U P B 1
H9C H 0.7376 -0.0405 0.7732 0.108 Uiso 0.55 1 calc R U P B 1
C10 C 0.56293(16) -0.0789(10) 0.6331(3) 0.0461(13) Uani 0.55 1 d D U P B 1
H10 H 0.5555 -0.0146 0.6410 0.055 Uiso 0.55 1 calc R U P B 1
C11 C 0.5358(2) -0.0916(10) 0.5821(3) 0.0623(18) Uani 0.55 1 d D U P B 1
H11A H 0.5407 -0.0365 0.5684 0.093 Uiso 0.55 1 calc R U P B 1
H11B H 0.5104 -0.0851 0.5722 0.093 Uiso 0.55 1 calc R U P B 1
H11C H 0.5393 -0.1610 0.5739 0.093 Uiso 0.55 1 calc R U P B 1
C12 C 0.5560(2) -0.1770(9) 0.6520(3) 0.0576(16) Uani 0.55 1 d D U P B 1
H12A H 0.5646 -0.2408 0.6464 0.086 Uiso 0.55 1 calc R U P B 1
H12B H 0.5296 -0.1834 0.6379 0.086 Uiso 0.55 1 calc R U P B 1
H12C H 0.5695 -0.1683 0.6837 0.086 Uiso 0.55 1 calc R U P B 1
C37 C 0.62414(7) 0.4240(2) 0.64573(8) 0.0449(6) Uani 0.8 1 d D U P C 1
H37A H 0.5989 0.4248 0.6367 0.067 Uiso 0.8 1 calc R U P C 1
H37B H 0.6317 0.3512 0.6466 0.067 Uiso 0.8 1 calc R U P C 1
H37C H 0.6252 0.4645 0.6247 0.067 Uiso 0.8 1 calc R U P C 1
C38 C 0.63969(10) 0.5910(2) 0.68877(12) 0.0597(8) Uani 0.8 1 d D U P C 1
H38A H 0.6392 0.6251 0.6655 0.090 Uiso 0.8 1 calc R U P C 1
H38B H 0.6576 0.6269 0.7166 0.090 Uiso 0.8 1 calc R U P C 1
H38C H 0.6152 0.5950 0.6818 0.090 Uiso 0.8 1 calc R U P C 1
C39 C 0.69004(8) 0.4634(3) 0.70367(11) 0.0576(8) Uani 0.8 1 d D U P C 1
H39A H 0.6963 0.3886 0.7061 0.086 Uiso 0.8 1 calc R U P C 1
H39B H 0.7083 0.4989 0.7315 0.086 Uiso 0.8 1 calc R U P C 1
H39C H 0.6899 0.4956 0.6803 0.086 Uiso 0.8 1 calc R U P C 1
C1A C 0.6377(2) 0.0181(7) 0.6925(3) 0.047(2) Uani 0.45 1 d G U P B 2
C2A C 0.6751(2) 0.0312(6) 0.7096(2) 0.0418(16) Uani 0.45 1 d DG U P B 2
C3A C 0.69022(15) -0.0313(6) 0.6933(2) 0.059(2) Uani 0.45 1 d G U P B 2
H3A H 0.7152 -0.0225 0.7047 0.071 Uiso 0.45 1 calc R U P B 2
C4A C 0.66798(17) -0.1069(5) 0.6600(2) 0.063(2) Uani 0.45 1 d G U P B 2
H4A H 0.6781 -0.1487 0.6492 0.076 Uiso 0.45 1 calc R U P B 2
C5A C 0.63061(17) -0.1200(6) 0.6430(2) 0.0515(18) Uani 0.45 1 d G U P B 2
H5A H 0.6157 -0.1705 0.6207 0.062 Uiso 0.45 1 calc R U P B 2
C6A C 0.61548(17) -0.0575(8) 0.6592(3) 0.0504(18) Uani 0.45 1 d DG U P B 2
C7A C 0.7016(2) 0.1130(6) 0.7454(2) 0.0497(19) Uani 0.45 1 d D U P B 2
H7A H 0.6862 0.1651 0.7474 0.060 Uiso 0.45 1 calc R U P B 2
C8A C 0.7250(3) 0.1756(10) 0.7349(4) 0.054(2) Uani 0.45 1 d D U P B 2
H8AA H 0.7399 0.2285 0.7577 0.051(16) Uiso 0.45 1 calc R . P B 2
H8AB H 0.7085 0.2106 0.7065 0.08(2) Uiso 0.45 1 calc R . P B 2
H8AC H 0.7411 0.1267 0.7340 0.067(19) Uiso 0.45 1 calc R . P B 2
C9A C 0.7295(2) 0.0632(7) 0.7918(3) 0.0607(19) Uani 0.45 1 d D U P B 2
H9AA H 0.7443 0.0098 0.7904 0.091 Uiso 0.45 1 calc R U P B 2
H9AB H 0.7160 0.0302 0.8012 0.091 Uiso 0.45 1 calc R U P B 2
H9AC H 0.7456 0.1183 0.8126 0.091 Uiso 0.45 1 calc R U P B 2
C10A C 0.5743(2) -0.0749(12) 0.6391(4) 0.0525(19) Uani 0.45 1 d D U P B 2
H10A H 0.5664 -0.0116 0.6471 0.063 Uiso 0.45 1 calc R U P B 2
C11A C 0.5484(3) -0.0807(13) 0.5879(4) 0.068(3) Uani 0.45 1 d D U P B 2
H11D H 0.5542 -0.0229 0.5762 0.102 Uiso 0.45 1 calc R U P B 2
H11E H 0.5227 -0.0748 0.5770 0.102 Uiso 0.45 1 calc R U P B 2
H11F H 0.5520 -0.1482 0.5786 0.102 Uiso 0.45 1 calc R U P B 2
C12A C 0.5690(3) -0.1724(12) 0.6600(5) 0.074(3) Uani 0.45 1 d D U P B 2
H12D H 0.5760 -0.2369 0.6527 0.111 Uiso 0.45 1 calc R U P B 2
H12E H 0.5431 -0.1771 0.6486 0.111 Uiso 0.45 1 calc R U P B 2
H12F H 0.5845 -0.1641 0.6919 0.111 Uiso 0.45 1 calc R U P B 2
C37A C 0.61004(14) 0.5019(7) 0.6529(2) 0.0360(18) Uani 0.2 1 d D U P C 2
H37D H 0.5954 0.4371 0.6420 0.054 Uiso 0.2 1 calc R U P C 2
H37E H 0.6097 0.5346 0.6295 0.054 Uiso 0.2 1 calc R U P C 2
H37F H 0.5996 0.5508 0.6626 0.054 Uiso 0.2 1 calc R U P C 2
C38A C 0.6679(3) 0.5890(5) 0.7068(5) 0.068(3) Uani 0.2 1 d D U P C 2
H38D H 0.6593 0.6242 0.7218 0.102 Uiso 0.2 1 calc R U P C 2
H38E H 0.6602 0.6297 0.6808 0.102 Uiso 0.2 1 calc R U P C 2
H38F H 0.6948 0.5840 0.7266 0.102 Uiso 0.2 1 calc R U P C 2
C39A C 0.6691(3) 0.4147(8) 0.6751(4) 0.052(2) Uani 0.2 1 d D U P C 2
H39D H 0.6943 0.3956 0.6996 0.079 Uiso 0.2 1 calc R U P C 2
H39E H 0.6695 0.4598 0.6546 0.079 Uiso 0.2 1 calc R U P C 2
H39F H 0.6549 0.3507 0.6599 0.079 Uiso 0.2 1 calc R U P C 2
C34A C 0.71814(18) 0.4087(11) 0.7903(4) 0.046(3) Uani 0.2 1 d D U P A 2
H34D H 0.7192 0.3413 0.7786 0.068 Uiso 0.2 1 calc R U P A 2
H34E H 0.7364 0.4087 0.8222 0.068 Uiso 0.2 1 calc R U P A 2
H34F H 0.7235 0.4663 0.7779 0.068 Uiso 0.2 1 calc R U P A 2
C33A C 0.6736(4) 0.3440(11) 0.8052(5) 0.069(4) Uani 0.2 1 d D U P A 2
H33D H 0.6482 0.3468 0.7956 0.104 Uiso 0.2 1 calc R U P A 2
H33E H 0.6905 0.3626 0.8363 0.104 Uiso 0.2 1 calc R U P A 2
H33F H 0.6791 0.2726 0.8010 0.104 Uiso 0.2 1 calc R U P A 2
C35A C 0.6844(6) 0.5288(9) 0.8039(6) 0.089(6) Uani 0.2 1 d D U P A 2
H35D H 0.6851 0.5894 0.7885 0.134 Uiso 0.2 1 calc R U P A 2
H35E H 0.7078 0.5241 0.8333 0.134 Uiso 0.2 1 calc R U P A 2
H35F H 0.6642 0.5374 0.8060 0.134 Uiso 0.2 1 calc R U P A 2


_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
K1 C19 3.5293(17) . ?
K1 C20 3.3767(18) . ?
K1 C21 3.122(2) . ?
K1 C22 3.032(2) . ?
K1 C23 3.1175(19) . ?
K1 C24 3.3469(17) . ?
K1 C40 3.2143(18) . ?
K1 C41 3.0784(18) . ?
K1 C42 3.0970(19) . ?
K1 C43 3.2081(19) . ?
K1 C44 3.2842(19) . ?
K1 C45 3.3202(19) . ?
K2 C60 3.279(2) . ?
K2 C61 3.073(2) . ?
K2 C62 3.0709(19) . ?
K2 C2 3.15(5) 5_666 ?
K2 C3 3.12(2) 5_666 ?
K2 C4 3.24(3) 5_666 ?
K2 C1A 3.131(10) 5_666 ?
K2 C2A 3.10(6) 5_666 ?
K2 C3A 3.11(3) 5_666 ?
K2 C4A 3.15(3) 5_666 ?
K2 C5A 3.18(6) 5_666 ?
K2 C6A 3.17(8) 5_666 ?
Si1 N1 1.7366(15) . ?
Si1 C13 1.879(2) . ?
Si1 C14 1.858(3) . ?
Si1 C15 1.888(2) . ?
Si2 N2 1.7256(14) . ?
Si2 C16 1.876(2) . ?
Si2 C17 1.8781(19) . ?
Si2 C18 1.8789(19) . ?
Si3 N3 1.7360(15) . ?
Si3 C52 1.861(3) . ?
Si3 C53 1.873(2) . ?
Si3 C54 1.901(3) . ?
Si4 N4 1.7304(15) . ?
Si4 C55 1.855(2) . ?
Si4 C56 1.869(2) . ?
Si4 C57 1.883(2) . ?
Al1 O1 1.7508(15) . ?
Al1 N1 1.9006(17) . ?
Al1 N2 1.9084(14) . ?
Al1 C30 2.0214(18) . ?
Al2 O2 1.7553(12) . ?
Al2 N3 1.9062(15) . ?
Al2 N4 1.9090(14) . ?
Al2 C69 2.0159(17) . ?
O1 C31 1.422(3) . ?
O2 C70 1.419(2) . ?
N1 C1 1.467(5) . ?
N1 C1A 1.486(6) . ?
N2 C19 1.430(2) . ?
N3 C40 1.436(2) . ?
N4 C58 1.425(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.540(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.418(3) . ?
C19 C24 1.430(2) . ?
C20 C21 1.401(3) . ?
C20 C25 1.523(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(3) . ?
C24 C28 1.516(3) . ?
C25 H25 0.9800 . ?
C25 C26 1.534(3) . ?
C25 C27 1.537(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.530(3) . ?
C28 C30 1.547(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 K2 3.1213(17) 5_666 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9800 . ?
C31 C32 1.571(3) . ?
C31 C36 1.581(3) . ?
C32 C33 1.549(3) . ?
C32 C34 1.547(3) . ?
C32 C35 1.542(3) . ?
C32 C34A 1.553(4) . ?
C32 C33A 1.545(4) . ?
C32 C35A 1.549(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.543(3) . ?
C36 C38 1.505(3) . ?
C36 C39 1.542(3) . ?
C36 C37A 1.540(4) . ?
C36 C38A 1.545(4) . ?
C36 C39A 1.517(4) . ?
C40 C41 1.419(2) . ?
C40 C45 1.426(2) . ?
C41 C42 1.398(3) . ?
C41 C46 1.516(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.380(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.393(3) . ?
C45 C49 1.520(2) . ?
C46 H46 0.9800 . ?
C46 C47 1.535(3) . ?
C46 C48 1.526(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49 0.9800 . ?
C49 C50 1.537(3) . ?
C49 C51 1.531(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.513(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.418(3) . ?
C58 C63 1.432(2) . ?
C59 C60 1.399(3) . ?
C59 C64 1.522(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.381(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.389(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.390(3) . ?
C63 C67 1.522(3) . ?
C64 H64 0.9800 . ?
C64 C65 1.535(3) . ?
C64 C66 1.536(3) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67 0.9800 . ?
C67 C68 1.531(2) . ?
C67 C69 1.547(2) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 H70 0.9800 . ?
C70 C71 1.574(3) . ?
C70 C75 1.572(2) . ?
C71 C72 1.533(3) . ?
C71 C73 1.525(3) . ?
C71 C74 1.536(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.535(3) . ?
C75 C77 1.535(3) . ?
C75 C78 1.532(3) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C1 K2 3.293(8) 5_666 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 K2 3.150(7) 5_666 ?
C2 C3 1.3900 . ?
C2 C7 1.525(5) . ?
C3 K2 3.124(6) 5_666 ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 K2 3.242(6) 5_666 ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 K2 3.381(7) 5_666 ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 K2 3.405(8) 5_666 ?
C6 C10 1.525(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.533(4) . ?
C7 C9 1.530(4) . ?
C8 K2 3.529(7) 5_666 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.534(4) . ?
C10 C12 1.535(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C1A K2 3.131(10) 5_666 ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A K2 3.104(8) 5_666 ?
C2A C3A 1.3900 . ?
C2A C7A 1.523(5) . ?
C3A K2 3.112(8) 5_666 ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A K2 3.148(8) 5_666 ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A K2 3.175(8) 5_666 ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A K2 3.167(10) 5_666 ?
C6A C10A 1.526(5) . ?
C7A H7A 0.9800 . ?
C7A C8A 1.532(4) . ?
C7A C9A 1.532(4) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10A 0.9800 . ?
C10A C11A 1.534(4) . ?
C10A C12A 1.537(4) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 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
C20 K1 C19 23.57(4) . . ?
C21 K1 C19 42.35(5) . . ?
C21 K1 C20 24.50(5) . . ?
C21 K1 C24 50.74(5) . . ?
C21 K1 C40 158.38(5) . . ?
C21 K1 C43 142.77(5) . . ?
C21 K1 C44 139.14(6) . . ?
C21 K1 C45 145.09(5) . . ?
C22 K1 C19 50.34(5) . . ?
C22 K1 C20 44.24(5) . . ?
C22 K1 C21 25.90(6) . . ?
C22 K1 C23 25.91(6) . . ?
C22 K1 C24 44.24(5) . . ?
C22 K1 C40 136.92(5) . . ?
C22 K1 C41 162.74(5) . . ?
C22 K1 C42 155.60(6) . . ?
C22 K1 C43 130.86(6) . . ?
C22 K1 C44 116.96(6) . . ?
C22 K1 C45 119.20(5) . . ?
C23 K1 C19 42.60(4) . . ?
C23 K1 C20 50.84(5) . . ?
C23 K1 C21 44.89(6) . . ?
C23 K1 C24 24.58(4) . . ?
C23 K1 C40 128.03(5) . . ?
C23 K1 C43 105.10(6) . . ?
C23 K1 C44 94.38(5) . . ?
C23 K1 C45 104.08(5) . . ?
C24 K1 C19 23.81(4) . . ?
C24 K1 C20 42.62(4) . . ?
C40 K1 C19 152.63(5) . . ?
C40 K1 C20 176.08(5) . . ?
C40 K1 C24 134.44(5) . . ?
C40 K1 C44 44.07(5) . . ?
C40 K1 C45 25.14(4) . . ?
C41 K1 C19 141.11(5) . . ?
C41 K1 C20 152.53(5) . . ?
C41 K1 C21 169.14(6) . . ?
C41 K1 C23 145.96(6) . . ?
C41 K1 C24 137.87(5) . . ?
C41 K1 C40 25.96(4) . . ?
C41 K1 C42 26.16(5) . . ?
C41 K1 C43 45.26(5) . . ?
C41 K1 C44 51.64(5) . . ?
C41 K1 C45 44.51(5) . . ?
C42 K1 C19 115.22(5) . . ?
C42 K1 C20 131.51(5) . . ?
C42 K1 C21 155.97(5) . . ?
C42 K1 C23 129.69(6) . . ?
C42 K1 C24 113.64(5) . . ?
C42 K1 C40 45.43(5) . . ?
C42 K1 C43 25.10(5) . . ?
C42 K1 C44 43.52(5) . . ?
C42 K1 C45 51.18(5) . . ?
C43 K1 C19 101.68(5) . . ?
C43 K1 C20 123.79(5) . . ?
C43 K1 C24 92.64(5) . . ?
C43 K1 C40 52.32(5) . . ?
C43 K1 C44 24.51(5) . . ?
C43 K1 C45 43.53(5) . . ?
C44 K1 C19 108.88(5) . . ?
C44 K1 C20 132.32(5) . . ?
C44 K1 C24 91.50(5) . . ?
C44 K1 C45 24.34(5) . . ?
C45 K1 C19 130.64(5) . . ?
C45 K1 C20 152.28(5) . . ?
C45 K1 C24 109.69(5) . . ?
C61 K2 C60 24.85(5) . . ?
C61 K2 C2 137.8(12) . 5_666 ?
C61 K2 C3 118.8(13) . 5_666 ?
C61 K2 C4 95.1(13) . 5_666 ?
C61 K2 C1A 132.07(14) . 5_666 ?
C61 K2 C2A 145.7(14) . 5_666 ?
C61 K2 C3A 126.4(15) . 5_666 ?
C61 K2 C4A 102.2(16) . 5_666 ?
C61 K2 C5A 93.6(15) . 5_666 ?
C61 K2 C6A 106.8(14) . 5_666 ?
C62 K2 C60 43.92(5) . . ?
C62 K2 C61 26.13(6) . . ?
C62 K2 C2 159.0(13) . 5_666 ?
C62 K2 C3 144.9(13) . 5_666 ?
C62 K2 C4 120.6(13) . 5_666 ?
C62 K2 C1A 142.76(14) . 5_666 ?
C62 K2 C2A 167.3(18) . 5_666 ?
C62 K2 C3A 152.3(15) . 5_666 ?
C62 K2 C4A 128.3(16) . 5_666 ?
C62 K2 C5A 116.5(14) . 5_666 ?
C62 K2 C6A 122.2(13) . 5_666 ?
C2 K2 C60 130.1(11) 5_666 . ?
C2 K2 C4 44.2(4) 5_666 5_666 ?
C3 K2 C60 105.4(14) 5_666 . ?
C3 K2 C2 25.6(3) 5_666 5_666 ?
C3 K2 C4 25.13(19) 5_666 5_666 ?
C4 K2 C60 86.8(14) 5_666 . ?
C1A K2 C60 136.80(14) 5_666 . ?
C1A K2 C4A 52.6(19) 5_666 5_666 ?
C1A K2 C5A 44.9(17) 5_666 5_666 ?
C1A K2 C6A 25.5(14) 5_666 5_666 ?
C2A K2 C60 134.8(13) 5_666 . ?
C2A K2 C1A 25.8(18) 5_666 5_666 ?
C2A K2 C3A 25.8(4) 5_666 5_666 ?
C2A K2 C4A 45.3(5) 5_666 5_666 ?
C2A K2 C5A 52.5(9) 5_666 5_666 ?
C2A K2 C6A 45.1(10) 5_666 5_666 ?
C3A K2 C60 109.7(17) 5_666 . ?
C3A K2 C1A 45(2) 5_666 5_666 ?
C3A K2 C4A 25.65(18) 5_666 5_666 ?
C3A K2 C5A 45.0(6) 5_666 5_666 ?
C3A K2 C6A 52.6(9) 5_666 5_666 ?
C4A K2 C60 90.2(17) 5_666 . ?
C4A K2 C5A 25.4(4) 5_666 5_666 ?
C4A K2 C6A 44.8(8) 5_666 5_666 ?
C5A K2 C60 92.0(16) 5_666 . ?
C6A K2 C60 113.1(15) 5_666 . ?
C6A K2 C5A 25.3(5) 5_666 5_666 ?
N1 Si1 C13 112.23(9) . . ?
N1 Si1 C14 113.22(10) . . ?
N1 Si1 C15 112.17(9) . . ?
C13 Si1 C15 106.10(12) . . ?
C14 Si1 C13 107.02(14) . . ?
C14 Si1 C15 105.58(12) . . ?
N2 Si2 C16 114.45(8) . . ?
N2 Si2 C17 115.23(9) . . ?
N2 Si2 C18 108.82(8) . . ?
C16 Si2 C17 105.49(10) . . ?
C16 Si2 C18 103.62(10) . . ?
C17 Si2 C18 108.47(9) . . ?
N3 Si3 C52 115.65(10) . . ?
N3 Si3 C53 112.15(9) . . ?
N3 Si3 C54 110.19(10) . . ?
C52 Si3 C53 104.84(12) . . ?
C52 Si3 C54 107.63(15) . . ?
C53 Si3 C54 105.78(11) . . ?
N4 Si4 C55 112.37(9) . . ?
N4 Si4 C56 117.66(8) . . ?
N4 Si4 C57 108.97(9) . . ?
C55 Si4 C56 105.29(11) . . ?
C55 Si4 C57 103.28(11) . . ?
C56 Si4 C57 108.25(10) . . ?
O1 Al1 N1 111.13(8) . . ?
O1 Al1 N2 110.89(7) . . ?
O1 Al1 C30 114.40(7) . . ?
N1 Al1 N2 115.12(7) . . ?
N1 Al1 C30 104.90(8) . . ?
N2 Al1 C30 99.90(7) . . ?
O2 Al2 K1 80.46(4) . . ?
O2 Al2 N3 110.10(6) . . ?
O2 Al2 N4 112.79(6) . . ?
O2 Al2 C69 109.77(7) . . ?
N3 Al2 K1 81.09(5) . . ?
N3 Al2 N4 115.05(6) . . ?
N3 Al2 C69 108.78(7) . . ?
N4 Al2 K1 151.14(5) . . ?
N4 Al2 C69 99.76(7) . . ?
C69 Al2 K1 51.45(5) . . ?
C31 O1 Al1 136.30(12) . . ?
C70 O2 Al2 134.74(11) . . ?
Si1 N1 Al1 128.20(9) . . ?
C1 N1 Si1 113.5(3) . . ?
C1 N1 Al1 118.3(3) . . ?
C1A N1 Si1 118.7(4) . . ?
C1A N1 Al1 111.4(4) . . ?
Si2 N2 Al1 127.62(8) . . ?
C19 N2 Si2 119.42(11) . . ?
C19 N2 Al1 108.97(10) . . ?
Si3 N3 Al2 130.12(8) . . ?
C40 N3 Si3 114.55(11) . . ?
C40 N3 Al2 115.08(11) . . ?
Si4 N4 Al2 127.73(8) . . ?
C58 N4 Si4 118.20(11) . . ?
C58 N4 Al2 111.83(11) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.8 . . ?
Si1 C15 H15B 107.8 . . ?
H15A C15 H15B 107.1 . . ?
C16 C15 Si1 118.13(14) . . ?
C16 C15 H15A 107.8 . . ?
C16 C15 H15B 107.8 . . ?
Si2 C16 H16A 107.4 . . ?
Si2 C16 H16B 107.4 . . ?
C15 C16 Si2 119.65(16) . . ?
C15 C16 H16A 107.4 . . ?
C15 C16 H16B 107.4 . . ?
H16A C16 H16B 106.9 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 K1 129.70(10) . . ?
C20 C19 K1 72.17(10) . . ?
C20 C19 N2 123.71(15) . . ?
C20 C19 C24 118.15(16) . . ?
C24 C19 K1 70.92(9) . . ?
C24 C19 N2 118.11(16) . . ?
C19 C20 K1 84.26(10) . . ?
C19 C20 C25 123.52(16) . . ?
C21 C20 K1 67.52(10) . . ?
C21 C20 C19 119.23(17) . . ?
C21 C20 C25 117.23(18) . . ?
C25 C20 K1 119.04(11) . . ?
K1 C21 H21 109.3 . . ?
C20 C21 K1 87.98(11) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 K1 73.42(12) . . ?
C22 C21 C20 121.98(19) . . ?
C22 C21 H21 119.0 . . ?
K1 C22 H22 108.8 . . ?
C21 C22 K1 80.68(12) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 K1 80.49(11) . . ?
C23 C22 C21 119.12(18) . . ?
C23 C22 H22 120.4 . . ?
K1 C23 H23 110.0 . . ?
C22 C23 K1 73.60(11) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.33(18) . . ?
C24 C23 K1 86.96(10) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 K1 85.26(10) . . ?
C19 C24 C28 118.82(15) . . ?
C23 C24 K1 68.46(10) . . ?
C23 C24 C19 119.93(18) . . ?
C23 C24 C28 121.14(16) . . ?
C28 C24 K1 120.26(11) . . ?
C20 C25 H25 108.2 . . ?
C20 C25 C26 112.95(17) . . ?
C20 C25 C27 111.34(17) . . ?
C26 C25 H25 108.2 . . ?
C26 C25 C27 107.87(18) . . ?
C27 C25 H25 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 106.9 . . ?
C24 C28 C29 114.21(16) . . ?
C24 C28 C30 108.31(15) . . ?
C29 C28 H28 106.9 . . ?
C29 C28 C30 113.09(15) . . ?
C30 C28 H28 106.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
K2 C30 H30A 62.4 5_666 . ?
K2 C30 H30B 53.4 5_666 . ?
Al1 C30 K2 101.87(7) . 5_666 ?
Al1 C30 H30A 110.3 . . ?
Al1 C30 H30B 110.3 . . ?
C28 C30 K2 150.71(12) . 5_666 ?
C28 C30 Al1 107.03(11) . . ?
C28 C30 H30A 110.3 . . ?
C28 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?
O1 C31 H31 106.0 . . ?
O1 C31 C32 108.95(17) . . ?
O1 C31 C36 110.20(16) . . ?
C32 C31 H31 106.0 . . ?
C32 C31 C36 118.91(17) . . ?
C36 C31 H31 106.0 . . ?
C33 C32 C31 104.28(19) . . ?
C34 C32 C31 112.7(2) . . ?
C34 C32 C33 105.9(3) . . ?
C35 C32 C31 113.3(2) . . ?
C35 C32 C33 107.1(2) . . ?
C35 C32 C34 112.6(3) . . ?
C34A C32 C31 111.6(5) . . ?
C33A C32 C31 112.3(7) . . ?
C33A C32 C34A 108.0(6) . . ?
C33A C32 C35A 99.1(8) . . ?
C35A C32 C31 123.6(9) . . ?
C35A C32 C34A 100.5(9) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C31 108.67(17) . . ?
C38 C36 C31 111.3(2) . . ?
C38 C36 C37 107.5(2) . . ?
C38 C36 C39 111.8(2) . . ?
C39 C36 C31 113.16(19) . . ?
C39 C36 C37 103.9(2) . . ?
C37A C36 C31 103.9(3) . . ?
C37A C36 C38A 100.5(6) . . ?
C38A C36 C31 116.9(6) . . ?
C39A C36 C31 116.5(5) . . ?
C39A C36 C37A 108.7(5) . . ?
C39A C36 C38A 108.7(7) . . ?
N3 C40 K1 117.06(11) . . ?
C41 C40 K1 71.67(10) . . ?
C41 C40 N3 121.35(16) . . ?
C41 C40 C45 117.60(16) . . ?
C45 C40 K1 81.59(10) . . ?
C45 C40 N3 121.04(15) . . ?
C40 C41 K1 82.38(10) . . ?
C40 C41 C46 122.27(17) . . ?
C42 C41 K1 77.66(11) . . ?
C42 C41 C40 119.97(17) . . ?
C42 C41 C46 117.72(17) . . ?
C46 C41 K1 108.06(13) . . ?
K1 C42 H42 112.9 . . ?
C41 C42 K1 76.18(11) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 K1 81.97(11) . . ?
C43 C42 C41 121.77(17) . . ?
C43 C42 H42 119.1 . . ?
K1 C43 H43 116.5 . . ?
C42 C43 K1 72.92(11) . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.90(18) . . ?
C44 C43 K1 80.83(11) . . ?
C44 C43 H43 120.6 . . ?
K1 C44 H44 117.6 . . ?
C43 C44 K1 74.66(11) . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.82(18) . . ?
C45 C44 K1 79.28(11) . . ?
C45 C44 H44 119.1 . . ?
C40 C45 K1 73.28(10) . . ?
C40 C45 C49 122.03(16) . . ?
C44 C45 K1 76.39(11) . . ?
C44 C45 C40 119.87(17) . . ?
C44 C45 C49 118.06(17) . . ?
C49 C45 K1 123.60(12) . . ?
C41 C46 H46 108.1 . . ?
C41 C46 C47 112.3(2) . . ?
C41 C46 C48 109.90(17) . . ?
C47 C46 H46 108.1 . . ?
C48 C46 H46 108.1 . . ?
C48 C46 C47 110.33(18) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49 107.9 . . ?
C45 C49 C50 110.16(18) . . ?
C45 C49 C51 113.44(18) . . ?
C50 C49 H49 107.9 . . ?
C51 C49 H49 107.9 . . ?
C51 C49 C50 109.34(19) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si3 C52 H52A 109.5 . . ?
Si3 C52 H52B 109.5 . . ?
Si3 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si3 C54 H54A 107.6 . . ?
Si3 C54 H54B 107.6 . . ?
H54A C54 H54B 107.0 . . ?
C55 C54 Si3 118.93(16) . . ?
C55 C54 H54A 107.6 . . ?
C55 C54 H54B 107.6 . . ?
Si4 C55 H55A 107.4 . . ?
Si4 C55 H55B 107.4 . . ?
C54 C55 Si4 119.7(2) . . ?
C54 C55 H55A 107.4 . . ?
C54 C55 H55B 107.4 . . ?
H55A C55 H55B 106.9 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si4 C57 H57A 109.5 . . ?
Si4 C57 H57B 109.5 . . ?
Si4 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N4 C58 C63 119.00(15) . . ?
C59 C58 N4 123.19(16) . . ?
C59 C58 C63 117.80(16) . . ?
C58 C59 C64 123.53(16) . . ?
C60 C59 C58 119.53(17) . . ?
C60 C59 C64 116.90(17) . . ?
K2 C60 H60 112.0 . . ?
C59 C60 K2 89.58(12) . . ?
C59 C60 H60 118.9 . . ?
C61 C60 K2 69.19(12) . . ?
C61 C60 C59 122.24(19) . . ?
C61 C60 H60 118.9 . . ?
K2 C61 H61 107.0 . . ?
C60 C61 K2 85.96(13) . . ?
C60 C61 H61 120.7 . . ?
C60 C61 C62 118.65(18) . . ?
C62 C61 K2 76.85(12) . . ?
C62 C61 H61 120.7 . . ?
K2 C62 H62 106.6 . . ?
C61 C62 K2 77.02(12) . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.43(18) . . ?
C63 C62 K2 86.83(11) . . ?
C63 C62 H62 119.3 . . ?
C58 C63 K2 89.35(10) . . ?
C58 C63 C67 119.12(16) . . ?
C62 C63 K2 68.30(10) . . ?
C62 C63 C58 120.20(17) . . ?
C62 C63 C67 120.67(16) . . ?
C67 C63 K2 112.86(10) . . ?
C59 C64 H64 108.0 . . ?
C59 C64 C65 111.63(16) . . ?
C59 C64 C66 112.64(17) . . ?
C65 C64 H64 108.0 . . ?
C65 C64 C66 108.28(16) . . ?
C66 C64 H64 108.0 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67 107.0 . . ?
C63 C67 C68 113.68(16) . . ?
C63 C67 C69 109.72(14) . . ?
C68 C67 H67 107.0 . . ?
C68 C67 C69 112.06(14) . . ?
C69 C67 H67 107.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Al2 C69 H69A 110.0 . . ?
Al2 C69 H69B 110.0 . . ?
C67 C69 Al2 108.34(11) . . ?
C67 C69 H69A 110.0 . . ?
C67 C69 H69B 110.0 . . ?
H69A C69 H69B 108.4 . . ?
O2 C70 H70 105.9 . . ?
O2 C70 C71 110.68(15) . . ?
O2 C70 C75 108.34(15) . . ?
C71 C70 H70 105.9 . . ?
C75 C70 H70 105.9 . . ?
C75 C70 C71 119.12(15) . . ?
C72 C71 C70 111.60(18) . . ?
C72 C71 C74 108.51(19) . . ?
C73 C71 C70 108.06(16) . . ?
C73 C71 C72 106.4(2) . . ?
C73 C71 C74 107.19(19) . . ?
C74 C71 C70 114.66(18) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C70 115.05(17) . . ?
C77 C75 C70 106.36(14) . . ?
C77 C75 C76 105.96(17) . . ?
C78 C75 C70 112.66(16) . . ?
C78 C75 C76 108.63(17) . . ?
C78 C75 C77 107.69(18) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N1 C1 K2 116.3(4) . 5_666 ?
C2 C1 K2 71.9(2) . 5_666 ?
C2 C1 N1 116.4(4) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 K2 82.6(2) . 5_666 ?
C6 C1 N1 123.6(4) . . ?
C1 C2 K2 83.3(2) . 5_666 ?
C1 C2 C3 120.0 . . ?
C1 C2 C7 123.0(5) . . ?
C3 C2 K2 76.1(2) . 5_666 ?
C3 C2 C7 116.9(5) . . ?
C7 C2 K2 106.8(4) . 5_666 ?
K2 C3 H3 109.8 5_666 . ?
C2 C3 K2 78.3(2) . 5_666 ?
C2 C3 H3 120.0 . . ?
C4 C3 K2 82.2(2) . 5_666 ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
K2 C4 H4 114.2 5_666 . ?
C3 C4 K2 72.7(2) . 5_666 ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 K2 83.5(2) . 5_666 ?
C5 C4 H4 120.0 . . ?
K2 C5 H5 119.4 5_666 . ?
C4 C5 K2 72.4(2) . 5_666 ?
C4 C5 H5 120.0 . . ?
C6 C5 K2 79.2(2) . 5_666 ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 K2 73.5(2) . 5_666 ?
C1 C6 C10 125.9(6) . . ?
C5 C6 K2 77.2(2) . 5_666 ?
C5 C6 C1 120.0 . . ?
C5 C6 C10 114.1(6) . . ?
C10 C6 K2 121.0(5) . 5_666 ?
C2 C7 H7 107.8 . . ?
C2 C7 C8 111.8(5) . . ?
C2 C7 C9 110.2(6) . . ?
C8 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C9 C7 C8 111.4(6) . . ?
K2 C8 H8A 77.9 5_666 . ?
K2 C8 H8B 153.1 5_666 . ?
K2 C8 H8C 45.3 5_666 . ?
C7 C8 K2 91.2(3) . 5_666 ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.8 . . ?
C6 C10 C11 115.9(6) . . ?
C6 C10 C12 111.5(6) . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C12 105.6(7) . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C1A K2 124.5(5) . 5_666 ?
C2A C1A K2 76.0(3) . 5_666 ?
C2A C1A N1 123.8(5) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A K2 78.7(3) . 5_666 ?
C6A C1A N1 115.4(4) . . ?
C1A C2A K2 78.2(3) . 5_666 ?
C1A C2A C7A 124.1(6) . . ?
C3A C2A K2 77.4(3) . 5_666 ?
C3A C2A C1A 120.0 . . ?
C3A C2A C7A 115.8(6) . . ?
C7A C2A K2 113.8(5) . 5_666 ?
K2 C3A H3A 115.3 5_666 . ?
C2A C3A K2 76.7(3) . 5_666 ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A K2 78.6(3) . 5_666 ?
C4A C3A H3A 120.0 . . ?
K2 C4A H4A 116.6 5_666 . ?
C3A C4A K2 75.7(3) . 5_666 ?
C3A C4A H4A 120.0 . . ?
C5A C4A K2 78.4(3) . 5_666 ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
K2 C5A H5A 117.6 5_666 . ?
C4A C5A K2 76.2(3) . 5_666 ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A K2 77.0(3) . 5_666 ?
C6A C5A H5A 120.0 . . ?
C1A C6A K2 75.8(3) . 5_666 ?
C1A C6A C10A 122.3(7) . . ?
C5A C6A K2 77.7(3) . 5_666 ?
C5A C6A C1A 120.0 . . ?
C5A C6A C10A 117.7(7) . . ?
C10A C6A K2 117.1(7) . 5_666 ?
C2A C7A H7A 107.7 . . ?
C2A C7A C8A 113.6(7) . . ?
C2A C7A C9A 113.4(7) . . ?
C8A C7A H7A 107.7 . . ?
C9A C7A H7A 107.7 . . ?
C9A C7A C8A 106.5(7) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C6A C10A H10A 106.4 . . ?
C6A C10A C11A 113.3(7) . . ?
C6A C10A C12A 111.8(8) . . ?
C11A C10A H10A 106.4 . . ?
C11A C10A C12A 111.8(9) . . ?
C12A C10A H10A 106.4 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C36 C37A H37D 109.5 . . ?
C36 C37A H37E 109.5 . . ?
C36 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36 C38A H38D 109.5 . . ?
C36 C38A H38E 109.5 . . ?
C36 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C36 C39A H39D 109.5 . . ?
C36 C39A H39E 109.5 . . ?
C36 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C32 C34A H34D 109.5 . . ?
C32 C34A H34E 109.5 . . ?
C32 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32 C33A H33D 109.5 . . ?
C32 C33A H33E 109.5 . . ?
C32 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32 C35A H35D 109.5 . . ?
C32 C35A H35E 109.5 . . ?
C32 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 Al2 O2 C70 139.46(16) . . . . ?
K1 C19 C20 C21 -60.22(15) . . . . ?
K1 C19 C20 C25 121.24(17) . . . . ?
K1 C19 C24 C23 61.78(14) . . . . ?
K1 C19 C24 C28 -122.11(15) . . . . ?
K1 C20 C21 C22 -68.98(17) . . . . ?
K1 C20 C25 C26 -123.72(15) . . . . ?
K1 C20 C25 C27 -2.2(2) . . . . ?
K1 C21 C22 C23 -73.56(17) . . . . ?
K1 C22 C23 C24 -75.88(16) . . . . ?
K1 C23 C24 C19 -70.75(15) . . . . ?
K1 C23 C24 C28 113.23(15) . . . . ?
K1 C24 C28 C29 61.62(17) . . . . ?
K1 C24 C28 C30 -171.40(10) . . . . ?
K1 C40 C41 C42 -70.97(16) . . . . ?
K1 C40 C41 C46 106.58(18) . . . . ?
K1 C40 C45 C44 62.87(16) . . . . ?
K1 C40 C45 C49 -119.58(17) . . . . ?
K1 C41 C42 C43 -71.25(17) . . . . ?
K1 C41 C46 C47 -140.62(16) . . . . ?
K1 C41 C46 C48 -17.43(19) . . . . ?
K1 C42 C43 C44 -68.91(17) . . . . ?
K1 C43 C44 C45 -66.59(18) . . . . ?
K1 C44 C45 C40 -61.28(16) . . . . ?
K1 C44 C45 C49 121.07(16) . . . . ?
K1 C45 C49 C50 -177.97(13) . . . . ?
K1 C45 C49 C51 59.1(2) . . . . ?
K2 C60 C61 C62 -72.64(18) . . . . ?
K2 C61 C62 C63 -78.03(17) . . . . ?
K2 C62 C63 C58 -75.77(15) . . . . ?
K2 C62 C63 C67 104.48(15) . . . . ?
K2 C63 C67 C68 65.16(17) . . . . ?
K2 C63 C67 C69 -168.47(11) . . . . ?
K2 C1 C2 C3 -69.8(2) 5_666 . . . ?
K2 C1 C2 C7 105.8(5) 5_666 . . . ?
K2 C1 C6 C5 64.1(2) 5_666 . . . ?
K2 C1 C6 C10 -116.6(7) 5_666 . . . ?
K2 C2 C3 C4 -73.7(2) 5_666 . . . ?
K2 C2 C7 C8 -26.4(7) 5_666 . . . ?
K2 C2 C7 C9 -150.7(5) 5_666 . . . ?
K2 C3 C4 C5 -71.6(2) 5_666 . . . ?
K2 C4 C5 C6 -65.7(2) 5_666 . . . ?
K2 C5 C6 C1 -62.2(2) 5_666 . . . ?
K2 C5 C6 C10 118.5(6) 5_666 . . . ?
K2 C6 C10 C11 50.7(10) 5_666 . . . ?
K2 C6 C10 C12 171.6(5) 5_666 . . . ?
K2 C1A C2A C3A -67.8(2) 5_666 . . . ?
K2 C1A C2A C7A 110.9(6) 5_666 . . . ?
K2 C1A C6A C5A 66.4(3) 5_666 . . . ?
K2 C1A C6A C10A -113.3(8) 5_666 . . . ?
K2 C2A C3A C4A -68.3(3) 5_666 . . . ?
K2 C2A C7A C8A -42.9(9) 5_666 . . . ?
K2 C2A C7A C9A -164.7(6) 5_666 . . . ?
K2 C3A C4A C5A -67.3(3) 5_666 . . . ?
K2 C4A C5A C6A -65.9(3) 5_666 . . . ?
K2 C5A C6A C1A -65.4(3) 5_666 . . . ?
K2 C5A C6A C10A 114.3(8) 5_666 . . . ?
K2 C6A C10A C11A 43.7(11) 5_666 . . . ?
K2 C6A C10A C12A 171.2(7) 5_666 . . . ?
Si1 N1 C1 K2 -169.00(17) . . . 5_666 ?
Si1 N1 C1 C2 -87.2(4) . . . . ?
Si1 N1 C1 C6 92.0(4) . . . . ?
Si1 N1 C1A K2 -176.6(2) . . . 5_666 ?
Si1 N1 C1A C2A -80.4(6) . . . . ?
Si1 N1 C1A C6A 89.8(5) . . . . ?
Si1 C15 C16 Si2 -66.9(2) . . . . ?
Si2 N2 C19 K1 -16.09(19) . . . . ?
Si2 N2 C19 C20 78.24(19) . . . . ?
Si2 N2 C19 C24 -103.90(15) . . . . ?
Si3 N3 C40 K1 -162.13(7) . . . . ?
Si3 N3 C40 C41 -78.01(19) . . . . ?
Si3 N3 C40 C45 101.22(17) . . . . ?
Si3 C54 C55 Si4 -73.4(3) . . . . ?
Si4 N4 C58 C59 67.85(19) . . . . ?
Si4 N4 C58 C63 -111.99(15) . . . . ?
Al1 O1 C31 C32 121.16(16) . . . . ?
Al1 O1 C31 C36 -106.70(18) . . . . ?
Al1 N1 C1 K2 9.8(4) . . . 5_666 ?
Al1 N1 C1 C2 91.7(4) . . . . ?
Al1 N1 C1 C6 -89.2(4) . . . . ?
Al1 N1 C1A K2 -10.2(5) . . . 5_666 ?
Al1 N1 C1A C2A 86.0(6) . . . . ?
Al1 N1 C1A C6A -103.8(4) . . . . ?
Al1 N2 C19 K1 143.12(9) . . . . ?
Al1 N2 C19 C20 -122.56(15) . . . . ?
Al1 N2 C19 C24 55.30(17) . . . . ?
Al2 O2 C70 C71 -117.54(16) . . . . ?
Al2 O2 C70 C75 110.16(16) . . . . ?
Al2 N3 C40 K1 12.65(15) . . . . ?
Al2 N3 C40 C41 96.78(17) . . . . ?
Al2 N3 C40 C45 -84.00(18) . . . . ?
Al2 N4 C58 C59 -127.83(15) . . . . ?
Al2 N4 C58 C63 52.34(17) . . . . ?
O1 C31 C32 C33 -69.4(2) . . . . ?
O1 C31 C32 C34 45.0(3) . . . . ?
O1 C31 C32 C35 174.5(2) . . . . ?
O1 C31 C32 C34A 78.0(6) . . . . ?
O1 C31 C32 C33A -43.5(7) . . . . ?
O1 C31 C32 C35A -162.0(7) . . . . ?
O1 C31 C36 C37 36.3(2) . . . . ?
O1 C31 C36 C38 154.6(2) . . . . ?
O1 C31 C36 C39 -78.5(2) . . . . ?
O1 C31 C36 C37A 86.9(4) . . . . ?
O1 C31 C36 C38A -163.4(5) . . . . ?
O1 C31 C36 C39A -32.5(5) . . . . ?
O2 C70 C71 C72 158.89(17) . . . . ?
O2 C70 C71 C73 42.2(2) . . . . ?
O2 C70 C71 C74 -77.2(2) . . . . ?
O2 C70 C75 C76 172.53(16) . . . . ?
O2 C70 C75 C77 -70.50(18) . . . . ?
O2 C70 C75 C78 47.3(2) . . . . ?
N1 Si1 C15 C16 -14.5(2) . . . . ?
N1 Al1 O1 C31 -151.30(16) . . . . ?
N1 C1 C2 K2 -111.0(5) . . . 5_666 ?
N1 C1 C2 C3 179.2(6) . . . . ?
N1 C1 C2 C7 -5.2(6) . . . . ?
N1 C1 C6 K2 116.8(5) . . . 5_666 ?
N1 C1 C6 C5 -179.2(7) . . . . ?
N1 C1 C6 C10 0.1(7) . . . . ?
N1 C1A C2A K2 -122.4(7) . . . 5_666 ?
N1 C1A C2A C3A 169.8(8) . . . . ?
N1 C1A C2A C7A -11.4(9) . . . . ?
N1 C1A C6A K2 123.0(6) . . . 5_666 ?
N1 C1A C6A C5A -170.6(8) . . . . ?
N1 C1A C6A C10A 9.7(8) . . . . ?
N2 Si2 C16 C15 83.05(16) . . . . ?
N2 Al1 O1 C31 -21.91(18) . . . . ?
N2 C19 C20 K1 -126.30(14) . . . . ?
N2 C19 C20 C21 173.48(15) . . . . ?
N2 C19 C20 C25 -5.1(3) . . . . ?
N2 C19 C24 K1 125.56(13) . . . . ?
N2 C19 C24 C23 -172.66(15) . . . . ?
N2 C19 C24 C28 3.5(2) . . . . ?
N3 Al2 O2 C70 -143.76(15) . . . . ?
N3 C40 C41 K1 -111.06(15) . . . . ?
N3 C40 C41 C42 177.97(16) . . . . ?
N3 C40 C41 C46 -4.5(3) . . . . ?
N3 C40 C45 K1 116.60(16) . . . . ?
N3 C40 C45 C44 179.47(16) . . . . ?
N3 C40 C45 C49 -3.0(3) . . . . ?
N4 Si4 C55 C54 86.35(19) . . . . ?
N4 Al2 O2 C70 -13.75(18) . . . . ?
N4 C58 C59 C60 179.33(16) . . . . ?
N4 C58 C59 C64 1.9(3) . . . . ?
N4 C58 C63 K2 119.11(13) . . . . ?
N4 C58 C63 C62 -176.65(15) . . . . ?
N4 C58 C63 C67 3.1(2) . . . . ?
C13 Si1 N1 Al1 -172.83(15) . . . . ?
C13 Si1 N1 C1 5.8(3) . . . . ?
C13 Si1 N1 C1A -9.0(4) . . . . ?
C13 Si1 C15 C16 -137.39(19) . . . . ?
C14 Si1 N1 Al1 -51.53(17) . . . . ?
C14 Si1 N1 C1 127.1(3) . . . . ?
C14 Si1 N1 C1A 112.3(4) . . . . ?
C14 Si1 C15 C16 109.24(19) . . . . ?
C15 Si1 N1 Al1 67.83(16) . . . . ?
C15 Si1 N1 C1 -113.5(3) . . . . ?
C15 Si1 N1 C1A -128.4(4) . . . . ?
C16 Si2 N2 Al1 -20.47(14) . . . . ?
C16 Si2 N2 C19 134.45(14) . . . . ?
C17 Si2 N2 Al1 102.12(12) . . . . ?
C17 Si2 N2 C19 -102.96(15) . . . . ?
C17 Si2 C16 C15 -44.69(17) . . . . ?
C18 Si2 N2 Al1 -135.82(11) . . . . ?
C18 Si2 N2 C19 19.09(16) . . . . ?
C18 Si2 C16 C15 -158.61(15) . . . . ?
C19 C20 C21 K1 69.17(15) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C19 C20 C25 C26 132.94(19) . . . . ?
C19 C20 C25 C27 -105.5(2) . . . . ?
C19 C24 C28 C29 163.85(15) . . . . ?
C19 C24 C28 C30 -69.17(18) . . . . ?
C20 C19 C24 K1 -56.46(14) . . . . ?
C20 C19 C24 C23 5.3(2) . . . . ?
C20 C19 C24 C28 -178.57(15) . . . . ?
C20 C21 C22 K1 76.74(18) . . . . ?
C20 C21 C22 C23 3.2(3) . . . . ?
C21 C20 C25 C26 -45.6(2) . . . . ?
C21 C20 C25 C27 75.9(2) . . . . ?
C21 C22 C23 K1 73.66(17) . . . . ?
C21 C22 C23 C24 -2.2(3) . . . . ?
C22 C23 C24 K1 68.69(17) . . . . ?
C22 C23 C24 C19 -2.1(3) . . . . ?
C22 C23 C24 C28 -178.07(17) . . . . ?
C23 C24 C28 C29 -20.1(2) . . . . ?
C23 C24 C28 C30 106.89(18) . . . . ?
C24 C19 C20 K1 55.84(14) . . . . ?
C24 C19 C20 C21 -4.4(2) . . . . ?
C24 C19 C20 C25 177.08(16) . . . . ?
C24 C28 C30 K2 -131.9(2) . . . 5_666 ?
C24 C28 C30 Al1 57.77(16) . . . . ?
C25 C20 C21 K1 -112.20(14) . . . . ?
C25 C20 C21 C22 178.82(18) . . . . ?
C29 C28 C30 K2 -4.2(4) . . . 5_666 ?
C29 C28 C30 Al1 -174.60(14) . . . . ?
C30 Al1 O1 C31 90.14(18) . . . . ?
C32 C31 C36 C37 163.1(2) . . . . ?
C32 C31 C36 C38 -78.7(3) . . . . ?
C32 C31 C36 C39 48.3(3) . . . . ?
C32 C31 C36 C37A -146.3(4) . . . . ?
C32 C31 C36 C38A -36.6(6) . . . . ?
C32 C31 C36 C39A 94.2(5) . . . . ?
C36 C31 C32 C33 163.3(2) . . . . ?
C36 C31 C32 C34 -82.3(3) . . . . ?
C36 C31 C32 C35 47.1(3) . . . . ?
C36 C31 C32 C34A -49.4(6) . . . . ?
C36 C31 C32 C33A -170.8(6) . . . . ?
C36 C31 C32 C35A 70.6(8) . . . . ?
C40 C41 C42 K1 73.57(16) . . . . ?
C40 C41 C42 C43 2.3(3) . . . . ?
C40 C41 C46 C47 127.0(2) . . . . ?
C40 C41 C46 C48 -109.8(2) . . . . ?
C40 C45 C49 C50 -87.5(2) . . . . ?
C40 C45 C49 C51 149.56(19) . . . . ?
C41 C40 C45 K1 -64.14(14) . . . . ?
C41 C40 C45 C44 -1.3(3) . . . . ?
C41 C40 C45 C49 176.28(17) . . . . ?
C41 C42 C43 K1 68.22(17) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C42 C41 C46 C47 -55.4(3) . . . . ?
C42 C41 C46 C48 67.8(2) . . . . ?
C42 C43 C44 K1 64.61(16) . . . . ?
C42 C43 C44 C45 -2.0(3) . . . . ?
C43 C44 C45 K1 64.25(17) . . . . ?
C43 C44 C45 C40 3.0(3) . . . . ?
C43 C44 C45 C49 -174.68(18) . . . . ?
C44 C45 C49 C50 90.1(2) . . . . ?
C44 C45 C49 C51 -32.8(3) . . . . ?
C45 C40 C41 K1 69.69(15) . . . . ?
C45 C40 C41 C42 -1.3(3) . . . . ?
C45 C40 C41 C46 176.27(18) . . . . ?
C46 C41 C42 K1 -104.10(17) . . . . ?
C46 C41 C42 C43 -175.35(18) . . . . ?
C52 Si3 N3 Al2 -58.21(16) . . . . ?
C52 Si3 N3 C40 115.61(16) . . . . ?
C53 Si3 N3 Al2 -178.35(11) . . . . ?
C53 Si3 N3 C40 -4.54(16) . . . . ?
C54 Si3 N3 Al2 64.10(15) . . . . ?
C54 Si3 N3 C40 -122.08(15) . . . . ?
C55 Si4 N4 Al2 -24.04(15) . . . . ?
C55 Si4 N4 C58 137.47(15) . . . . ?
C56 Si4 N4 Al2 98.48(12) . . . . ?
C56 Si4 N4 C58 -100.01(14) . . . . ?
C56 Si4 C55 C54 -42.9(2) . . . . ?
C57 Si4 N4 Al2 -137.88(11) . . . . ?
C57 Si4 N4 C58 23.63(16) . . . . ?
C57 Si4 C55 C54 -156.38(18) . . . . ?
C58 C59 C60 K2 62.45(16) . . . . ?
C58 C59 C60 C61 -2.4(3) . . . . ?
C58 C59 C64 C65 123.86(19) . . . . ?
C58 C59 C64 C66 -114.1(2) . . . . ?
C58 C63 C67 C68 167.92(15) . . . . ?
C58 C63 C67 C69 -65.7(2) . . . . ?
C59 C58 C63 K2 -60.73(15) . . . . ?
C59 C58 C63 C62 3.5(2) . . . . ?
C59 C58 C63 C67 -176.73(15) . . . . ?
C59 C60 C61 K2 75.58(19) . . . . ?
C59 C60 C61 C62 2.9(3) . . . . ?
C60 C59 C64 C65 -53.7(2) . . . . ?
C60 C59 C64 C66 68.4(2) . . . . ?
C60 C61 C62 K2 77.88(19) . . . . ?
C60 C61 C62 C63 -0.2(3) . . . . ?
C61 C62 C63 K2 72.69(18) . . . . ?
C61 C62 C63 C58 -3.1(3) . . . . ?
C61 C62 C63 C67 177.17(17) . . . . ?
C62 C63 C67 C68 -12.3(2) . . . . ?
C62 C63 C67 C69 114.03(18) . . . . ?
C63 C58 C59 C60 -0.8(3) . . . . ?
C63 C58 C59 C64 -178.31(16) . . . . ?
C63 C67 C69 Al2 57.13(17) . . . . ?
C64 C59 C60 K2 -119.91(14) . . . . ?
C64 C59 C60 C61 175.22(19) . . . . ?
C68 C67 C69 Al2 -175.59(14) . . . . ?
C69 Al2 O2 C70 96.51(16) . . . . ?
C71 C70 C75 C76 44.9(2) . . . . ?
C71 C70 C75 C77 161.88(17) . . . . ?
C71 C70 C75 C78 -80.4(2) . . . . ?
C75 C70 C71 C72 -74.6(2) . . . . ?
C75 C70 C71 C73 168.74(18) . . . . ?
C75 C70 C71 C74 49.3(2) . . . . ?
C1 N1 C1A K2 111(3) . . . 5_666 ?
C1 N1 C1A C2A -153(3) . . . . ?
C1 N1 C1A C6A 18(3) . . . . ?
C1 C2 C3 K2 73.7(2) . . . 5_666 ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C7 C8 -119.3(7) . . . . ?
C1 C2 C7 C9 116.3(7) . . . . ?
C1 C6 C10 C11 142.2(7) . . . . ?
C1 C6 C10 C12 -97.0(8) . . . . ?
C2 C1 C6 K2 -64.1(2) . . . 5_666 ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 C10 179.3(8) . . . . ?
C2 C3 C4 K2 71.6(2) . . . 5_666 ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C7 C8 K2 22.3(6) . . . 5_666 ?
C3 C2 C7 C8 56.3(7) . . . . ?
C3 C2 C7 C9 -68.1(8) . . . . ?
C3 C4 C5 K2 65.7(2) . . . 5_666 ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 K2 62.2(2) . . . 5_666 ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C10 -179.4(7) . . . . ?
C5 C6 C10 C11 -38.4(9) . . . . ?
C5 C6 C10 C12 82.4(8) . . . . ?
C6 C1 C2 K2 69.8(2) . . . 5_666 ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C2 C7 175.5(6) . . . . ?
C7 C2 C3 K2 -102.1(5) . . . 5_666 ?
C7 C2 C3 C4 -175.8(6) . . . . ?
C9 C7 C8 K2 146.0(5) . . . 5_666 ?
C1A N1 C1 K2 -55(3) . . . 5_666 ?
C1A N1 C1 C2 27(3) . . . . ?
C1A N1 C1 C6 -154(3) . . . . ?
C1A C2A C3A K2 68.3(3) . . . 5_666 ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C2A C7A C8A -134.6(8) . . . . ?
C1A C2A C7A C9A 103.6(8) . . . . ?
C1A C6A C10A C11A 133.6(9) . . . . ?
C1A C6A C10A C12A -98.9(10) . . . . ?
C2A C1A C6A K2 -66.4(3) . . . 5_666 ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C1A C6A C10A -179.7(10) . . . . ?
C2A C3A C4A K2 67.3(3) . . . 5_666 ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C2A C7A C8A 44.2(9) . . . . ?
C3A C2A C7A C9A -77.6(9) . . . . ?
C3A C4A C5A K2 65.9(3) . . . 5_666 ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A K2 65.4(3) . . . 5_666 ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C5A C6A C10A 179.7(9) . . . . ?
C5A C6A C10A C11A -46.1(12) . . . . ?
C5A C6A C10A C12A 81.3(10) . . . . ?
C6A C1A C2A K2 67.8(2) . . . 5_666 ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C1A C2A C7A 178.8(7) . . . . ?
C7A C2A C3A K2 -110.6(6) . . . 5_666 ?
C7A C2A C3A C4A -178.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===end
# start Validation Reply Form
_vrf_PLAT987_s20msh83-cpd12      
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: The Flack parameter is 0.027(7) in this compound, so the the
assertion that it is > > 0 is in error.
;
# end Validation Reply Form
