# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ajrm067
_database_code_depnum_ccdc_archive 'CCDC 2218546'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H76 Al I N2 Si2'
_chemical_formula_sum            'C42 H76 Al I N2 Si2'
_chemical_formula_weight         819.10
_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'
I I -0.3257 6.8362 '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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.8006(2)
_cell_length_b                   13.66544(13)
_cell_length_c                   18.6649(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.8002(15)
_cell_angle_gamma                90
_cell_volume                     4420.64(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16707
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5150
_cell_measurement_theta_min      4.7630
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.242
_exptl_absorpt_coefficient_mu    6.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31520
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.682
_diffrn_reflns_theta_min         4.120
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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                8446
_reflns_number_total             8869
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.523
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.037
_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)+(0.1404P)²+11.7192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2058
_refine_special_details          
;
The methyl group containing C14 and the entire isopropyl group containing C40 
were each refined as two-components, in a 70:30 ratio. The iodine was also 
clearly disordered (96:04 ratio) and there was evidence (albeit not as 
strong as for the iodine) that a similar amount of disorder also 
pertained to the aluminium centre. Both disorders were modelled. 
The largest difference peak and hole are repectively located at 1.09 and 
0.65 Å from I1 and, as such, are chemically insignificant. They most 
likely manifested because of absorption ripples that accompany the crystal shape.
;
_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
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C14-C13 \\sim C14A-C13
 with sigma of 0.005
 Al1-N2 \\sim Al2-N2
 with sigma of 0.005
 Al1-N1 \\sim Al2-N1
 with sigma of 0.005
 I1A-Al2 \\sim I1-Al1
 with sigma of 0.005
 Si2-C40 \\sim Si2-C40A
 with sigma of 0.005
 C41-C40 \\sim C42-C40 \\sim C42A-C40A \\sim C41A-C40A
 with sigma of 0.005
3. Restrained planarity
 N1, N2, I1A, Al2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Al1 \\sim Al2: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01 within 2A
C14 \\sim C14A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01 within 2A
I1 \\sim I1A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
within 2A
C40 \\sim C41 \\sim C42 \\sim C40A \\sim C41A \\sim C42A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
Uanis(Al2) = Uanis(Al1)
5. Others
 Fixed Sof: H13(0.7) H13A(0.3) I1(0.96) Al1(0.96) C14(0.7) H14A(0.7) H14B(0.7)
 H14C(0.7) C40(0.7) H40(0.7) C41(0.7) H41A(0.7) H41B(0.7) H41C(0.7) C42(0.7)
 H42A(0.7) H42B(0.7) H42C(0.7) C14A(0.3) H14D(0.3) H14E(0.3) H14F(0.3)
 C40A(0.3) H40A(0.3) C41A(0.3) H41D(0.3) H41E(0.3) H41F(0.3) C42A(0.3)
 H42D(0.3) H42E(0.3) H42F(0.3) I1A(0.04) Al2(0.04)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C13(H13A), C16(H16), C28(H28), C31(H31), C34(H34),
  C37(H37), C19(H19), C40(H40), C40A(H40A)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C24(H24), C25(H25), C26(H26)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C14A(H14D,H14E,H14F), C41A(H41D,H41E,H41F),
 C42A(H42D,H42E,H42F)
;
_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
Si1 Si 0.18584(6) 0.23875(7) 0.75038(6) 0.0198(2) Uani 1 1 d . . . . .
Si2 Si 0.21001(6) 0.66061(8) 0.62138(6) 0.0225(2) Uani 1 1 d D . . . .
N1 N 0.23011(18) 0.3572(2) 0.77345(16) 0.0154(6) Uani 1 1 d D . . . .
N2 N 0.25804(18) 0.5608(2) 0.68579(17) 0.0168(6) Uani 1 1 d D . . . .
C1 C 0.2683(2) 0.3769(3) 0.8570(2) 0.0176(7) Uani 1 1 d . . . . .
C2 C 0.2266(2) 0.4246(3) 0.8962(2) 0.0229(8) Uani 1 1 d . . . . .
C3 C 0.2620(3) 0.4376(4) 0.9766(3) 0.0353(10) Uani 1 1 d . . . . .
H3 H 0.2339 0.4682 1.0031 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3367(3) 0.4073(4) 1.0187(3) 0.0417(12) Uani 1 1 d . . . . .
H4 H 0.3592 0.4165 1.0734 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3777(3) 0.3644(4) 0.9812(3) 0.0366(11) Uani 1 1 d . . . . .
H5 H 0.4295 0.3452 1.0103 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3456(2) 0.3475(3) 0.9005(2) 0.0241(8) Uani 1 1 d . . . . .
C7 C 0.3992(2) 0.3060(4) 0.8647(3) 0.0314(10) Uani 1 1 d . . . . .
H7 H 0.3673 0.2869 0.8098 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4448(3) 0.2161(4) 0.9071(3) 0.0422(12) Uani 1 1 d . . . . .
H8A H 0.4814 0.2353 0.9588 0.063 Uiso 1 1 calc R U . . .
H8B H 0.4730 0.1885 0.8774 0.063 Uiso 1 1 calc R U . . .
H8C H 0.4091 0.1669 0.9122 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4566(3) 0.3842(5) 0.8631(3) 0.0427(13) Uani 1 1 d . . . . .
H9A H 0.4285 0.4418 0.8350 0.064 Uiso 1 1 calc R U . . .
H9B H 0.4888 0.3582 0.8369 0.064 Uiso 1 1 calc R U . . .
H9C H 0.4895 0.4027 0.9165 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1484(3) 0.4692(3) 0.8540(3) 0.0258(9) Uani 1 1 d . . . . .
H10 H 0.1228 0.4326 0.8041 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1581(3) 0.5748(4) 0.8341(3) 0.0359(10) Uani 1 1 d . . . . .
H11A H 0.1076 0.6022 0.8018 0.054 Uiso 1 1 calc R U . . .
H11B H 0.1921 0.5775 0.8054 0.054 Uiso 1 1 calc R U . . .
H11C H 0.1808 0.6130 0.8820 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0944(4) 0.4671(4) 0.8978(4) 0.0416(13) Uani 1 1 d . . . . .
H12A H 0.1135 0.5125 0.9419 0.062 Uiso 1 1 calc R U . . .
H12B H 0.0927 0.4007 0.9169 0.062 Uiso 1 1 calc R U . . .
H12C H 0.0424 0.4868 0.8627 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1098(3) 0.2148(5) 0.7926(3) 0.0423(12) Uani 1 1 d D . . . .
H13 H 0.0997 0.1439 0.7792 0.051 Uiso 0.7 1 calc R U P A 1
H13A H 0.0884 0.2827 0.7871 0.051 Uiso 0.3 1 calc R U P B 2
C15 C 0.1397(4) 0.2079(4) 0.8808(3) 0.0431(12) Uani 1 1 d . . . . .
H15A H 0.1888 0.1723 0.9003 0.065 Uiso 1 1 calc R U . . .
H15B H 0.1021 0.1730 0.8958 0.065 Uiso 1 1 calc R U . . .
H15C H 0.1476 0.2739 0.9030 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2597(3) 0.1368(3) 0.7905(3) 0.0369(10) Uani 1 1 d . . . . .
H16 H 0.2971 0.1599 0.8421 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2271(5) 0.0384(4) 0.8054(5) 0.0575(18) Uani 1 1 d . . . . .
H17A H 0.2089 0.0465 0.8476 0.086 Uiso 1 1 calc R U . . .
H17B H 0.2677 -0.0114 0.8198 0.086 Uiso 1 1 calc R U . . .
H17C H 0.1840 0.0179 0.7580 0.086 Uiso 1 1 calc R U . . .
C18 C 0.3068(4) 0.1141(4) 0.7421(4) 0.0531(15) Uani 1 1 d . . . . .
H18A H 0.2752 0.0768 0.6959 0.080 Uiso 1 1 calc R U . . .
H18B H 0.3523 0.0756 0.7731 0.080 Uiso 1 1 calc R U . . .
H18C H 0.3234 0.1755 0.7261 0.080 Uiso 1 1 calc R U . . .
C22 C 0.3423(2) 0.5652(3) 0.7174(2) 0.0225(8) Uani 1 1 d . . . . .
C23 C 0.3821(3) 0.6260(4) 0.7816(2) 0.0307(9) Uani 1 1 d . . . . .
C24 C 0.4620(3) 0.6367(5) 0.8057(3) 0.0475(15) Uani 1 1 d . . . . .
H24 H 0.4891 0.6792 0.8478 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5023(3) 0.5860(6) 0.7687(3) 0.0558(18) Uani 1 1 d . . . . .
H25 H 0.5563 0.5952 0.7849 0.067 Uiso 1 1 calc R U . . .
C26 C 0.4639(3) 0.5221(5) 0.7085(3) 0.0476(15) Uani 1 1 d . . . . .
H26 H 0.4924 0.4854 0.6854 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3844(3) 0.5110(4) 0.6815(3) 0.0321(10) Uani 1 1 d . . . . .
C28 C 0.3486(3) 0.4383(4) 0.6154(3) 0.0371(11) Uani 1 1 d . . . . .
H28 H 0.2913 0.4433 0.5975 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3719(4) 0.3341(5) 0.6444(4) 0.0547(16) Uani 1 1 d . . . . .
H29A H 0.4283 0.3293 0.6679 0.082 Uiso 1 1 calc R U . . .
H29B H 0.3517 0.2884 0.6006 0.082 Uiso 1 1 calc R U . . .
H29C H 0.3507 0.3176 0.6832 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3696(5) 0.4569(6) 0.5449(4) 0.0592(18) Uani 1 1 d . . . . .
H30A H 0.3552 0.5239 0.5261 0.089 Uiso 1 1 calc R U . . .
H30B H 0.3418 0.4105 0.5034 0.089 Uiso 1 1 calc R U . . .
H30C H 0.4253 0.4482 0.5600 0.089 Uiso 1 1 calc R U . . .
C31 C 0.3443(3) 0.6774(4) 0.8296(3) 0.0350(10) Uani 1 1 d . . . . .
H31 H 0.2872 0.6760 0.7995 0.042 Uiso 1 1 calc R U . . .
C32 C 0.3613(3) 0.6223(4) 0.9058(3) 0.0397(11) Uani 1 1 d . . . . .
H32A H 0.3447 0.5540 0.8944 0.060 Uiso 1 1 calc R U . . .
H32B H 0.3333 0.6531 0.9345 0.060 Uiso 1 1 calc R U . . .
H32C H 0.4168 0.6244 0.9372 0.060 Uiso 1 1 calc R U . . .
C33 C 0.3687(5) 0.7853(4) 0.8488(4) 0.0590(18) Uani 1 1 d . . . . .
H33A H 0.4233 0.7883 0.8835 0.089 Uiso 1 1 calc R U . . .
H33B H 0.3374 0.8154 0.8744 0.089 Uiso 1 1 calc R U . . .
H33C H 0.3607 0.8208 0.8007 0.089 Uiso 1 1 calc R U . . .
C34 C 0.2856(4) 0.7570(4) 0.6269(3) 0.0462(13) Uani 1 1 d . . . . .
H34 H 0.3183 0.7656 0.6833 0.055 Uiso 1 1 calc R U . . .
C35 C 0.3414(4) 0.7275(6) 0.5874(5) 0.0634(19) Uani 1 1 d . . . . .
H35A H 0.3117 0.7131 0.5324 0.095 Uiso 1 1 calc R U . . .
H35B H 0.3707 0.6693 0.6131 0.095 Uiso 1 1 calc R U . . .
H35C H 0.3772 0.7815 0.5918 0.095 Uiso 1 1 calc R U . . .
C36 C 0.2525(5) 0.8585(5) 0.5966(4) 0.0646(19) Uani 1 1 d . . . . .
H36A H 0.2931 0.9079 0.6175 0.097 Uiso 1 1 calc R U . . .
H36B H 0.2102 0.8733 0.6132 0.097 Uiso 1 1 calc R U . . .
H36C H 0.2329 0.8589 0.5397 0.097 Uiso 1 1 calc R U . . .
C37 C 0.1351(3) 0.7228(4) 0.6545(3) 0.0438(12) Uani 1 1 d . . . . .
H37 H 0.1112 0.6677 0.6725 0.053 Uiso 1 1 calc R U . . .
C38 C 0.0669(5) 0.7721(7) 0.5887(5) 0.075(2) Uani 1 1 d . . . . .
H38A H 0.0863 0.8254 0.5661 0.112 Uiso 1 1 calc R U . . .
H38B H 0.0307 0.7986 0.6099 0.112 Uiso 1 1 calc R U . . .
H38C H 0.0404 0.7237 0.5484 0.112 Uiso 1 1 calc R U . . .
C39 C 0.1652(5) 0.7935(5) 0.7242(4) 0.0596(17) Uani 1 1 d . . . . .
H39A H 0.1877 0.7557 0.7725 0.089 Uiso 1 1 calc R U . . .
H39B H 0.1224 0.8333 0.7256 0.089 Uiso 1 1 calc R U . . .
H39C H 0.2047 0.8362 0.7190 0.089 Uiso 1 1 calc R U . . .
I1 I 0.05999(2) 0.47150(2) 0.62608(2) 0.03787(15) Uani 0.96 1 d D U P C 1
Al1 Al 0.20429(7) 0.46069(8) 0.70657(7) 0.0164(2) Uani 0.96 1 d D U P C 1
C14 C 0.0308(4) 0.2531(6) 0.7538(5) 0.0438(17) Uani 0.7 1 d D U P D 1
H14A H 0.0314 0.3244 0.7592 0.066 Uiso 0.7 1 calc R U P D 1
H14B H -0.0024 0.2245 0.7779 0.066 Uiso 0.7 1 calc R U P D 1
H14C H 0.0108 0.2358 0.6986 0.066 Uiso 0.7 1 calc R U P D 1
C19 C 0.1334(3) 0.2264(4) 0.6407(3) 0.0381(11) Uani 1 1 d . . . E 1
H19 H 0.0860 0.2680 0.6257 0.046 Uiso 1 1 calc R U . E 1
C20 C 0.1054(5) 0.1206(5) 0.6144(4) 0.0604(18) Uani 1 1 d . . . E 1
H20A H 0.1501 0.0773 0.6266 0.091 Uiso 1 1 calc R U . E 1
H20B H 0.0751 0.1198 0.5582 0.091 Uiso 1 1 calc R U . E 1
H20C H 0.0732 0.0978 0.6417 0.091 Uiso 1 1 calc R U . E 1
C21 C 0.1784(4) 0.2628(4) 0.5926(3) 0.0467(13) Uani 1 1 d . . . E 1
H21A H 0.1945 0.3307 0.6067 0.070 Uiso 1 1 calc R U . E 1
H21B H 0.1454 0.2592 0.5372 0.070 Uiso 1 1 calc R U . E 1
H21C H 0.2241 0.2217 0.6033 0.070 Uiso 1 1 calc R U . E 1
C40 C 0.1478(4) 0.6231(4) 0.5161(3) 0.0270(11) Uani 0.7 1 d D U P F 1
H40 H 0.0957 0.6076 0.5159 0.032 Uiso 0.7 1 calc R U P F 1
C41 C 0.1733(5) 0.5302(6) 0.4865(6) 0.0308(16) Uani 0.7 1 d D U P F 1
H41A H 0.2271 0.5373 0.4922 0.046 Uiso 0.7 1 calc R U P F 1
H41B H 0.1404 0.5202 0.4316 0.046 Uiso 0.7 1 calc R U P F 1
H41C H 0.1688 0.4738 0.5169 0.046 Uiso 0.7 1 calc R U P F 1
C42 C 0.1341(5) 0.7043(6) 0.4555(4) 0.0356(16) Uani 0.7 1 d D U P F 1
H42A H 0.1143 0.7628 0.4720 0.053 Uiso 0.7 1 calc R U P F 1
H42B H 0.0965 0.6820 0.4052 0.053 Uiso 0.7 1 calc R U P F 1
H42C H 0.1829 0.7202 0.4506 0.053 Uiso 0.7 1 calc R U P F 1
C14A C 0.0368(8) 0.1632(14) 0.7536(9) 0.042(3) Uani 0.3 1 d D U P D 2
H14D H 0.0192 0.1723 0.6973 0.063 Uiso 0.3 1 calc R U P D 2
H14E H -0.0020 0.1893 0.7716 0.063 Uiso 0.3 1 calc R U P D 2
H14F H 0.0443 0.0932 0.7659 0.063 Uiso 0.3 1 calc R U P D 2
C40A C 0.2000(10) 0.6186(10) 0.5195(5) 0.040(3) Uani 0.3 1 d D U P F 2
H40A H 0.2527 0.6020 0.5219 0.048 Uiso 0.3 1 calc R U P F 2
C41A C 0.1472(14) 0.5310(14) 0.4839(16) 0.042(4) Uani 0.3 1 d D U P F 2
H41D H 0.1738 0.4704 0.5074 0.062 Uiso 0.3 1 calc R U P F 2
H41E H 0.1341 0.5294 0.4277 0.062 Uiso 0.3 1 calc R U P F 2
H41F H 0.0999 0.5373 0.4938 0.062 Uiso 0.3 1 calc R U P F 2
C42A C 0.1663(13) 0.6979(15) 0.4573(11) 0.042(3) Uani 0.3 1 d D U P F 2
H42D H 0.1207 0.7267 0.4622 0.063 Uiso 0.3 1 calc R U P F 2
H42E H 0.1516 0.6686 0.4056 0.063 Uiso 0.3 1 calc R U P F 2
H42F H 0.2050 0.7489 0.4643 0.063 Uiso 0.3 1 calc R U P F 2
I1A I 0.1108(5) 0.4173(8) 0.5683(4) 0.054(2) Uani 0.04 1 d D U P C 3
Al2 Al 0.2179(5) 0.4463(5) 0.6993(4) 0.0164(2) Uani 0.04 1 d D U P C 3


_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
Si1 N1 1.794(3) . ?
Si1 C13 1.909(5) . ?
Si1 C16 1.903(5) . ?
Si1 C19 1.904(5) . ?
Si2 N2 1.811(3) . ?
Si2 C34 1.911(6) . ?
Si2 C37 1.940(6) . ?
Si2 C40 1.927(6) . ?
Si2 C40A 1.925(7) . ?
N1 C1 1.467(4) . ?
N1 Al1 1.824(3) . ?
N1 Al2 1.790(5) . ?
N2 C22 1.462(5) . ?
N2 Al1 1.829(3) . ?
N2 Al2 1.797(5) . ?
C1 C2 1.422(5) . ?
C1 C6 1.420(5) . ?
C2 C3 1.398(6) . ?
C2 C10 1.501(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(6) . ?
C6 C7 1.519(6) . ?
C7 H7 1.0000 . ?
C7 C8 1.532(6) . ?
C7 C9 1.527(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.519(6) . ?
C10 C12 1.532(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 H13A 1.0000 . ?
C13 C15 1.523(7) . ?
C13 C14 1.472(9) . ?
C13 C14A 1.461(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.547(7) . ?
C16 C18 1.523(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 C23 1.411(6) . ?
C22 C27 1.426(6) . ?
C23 C24 1.399(7) . ?
C23 C31 1.515(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(7) . ?
C27 C28 1.524(8) . ?
C28 H28 1.0000 . ?
C28 C29 1.527(8) . ?
C28 C30 1.534(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.529(6) . ?
C31 C33 1.545(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.551(9) . ?
C34 C36 1.536(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.544(9) . ?
C37 C39 1.542(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
I1 Al1 2.5457(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.552(8) . ?
C19 C21 1.536(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.533(6) . ?
C40 C42 1.533(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C40A H40A 1.0000 . ?
C40A C41A 1.533(7) . ?
C40A C42A 1.533(6) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
I1A Al2 2.524(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C13 114.0(2) . . ?
N1 Si1 C16 111.5(2) . . ?
N1 Si1 C19 109.68(19) . . ?
C16 Si1 C13 105.2(2) . . ?
C16 Si1 C19 110.6(2) . . ?
C19 Si1 C13 105.6(2) . . ?
N2 Si2 C34 108.3(2) . . ?
N2 Si2 C37 110.8(2) . . ?
N2 Si2 C40 115.22(19) . . ?
N2 Si2 C40A 105.3(4) . . ?
C34 Si2 C37 107.3(3) . . ?
C34 Si2 C40 112.5(3) . . ?
C34 Si2 C40A 92.5(5) . . ?
C40 Si2 C37 102.3(3) . . ?
C40A Si2 C37 129.8(5) . . ?
Si1 N1 Al1 124.04(17) . . ?
C1 N1 Si1 114.3(2) . . ?
C1 N1 Al1 118.4(2) . . ?
C1 N1 Al2 124.1(3) . . ?
Al2 N1 Si1 121.3(3) . . ?
Si2 N2 Al1 121.98(18) . . ?
C22 N2 Si2 114.9(2) . . ?
C22 N2 Al1 123.1(3) . . ?
C22 N2 Al2 115.3(4) . . ?
Al2 N2 Si2 128.3(3) . . ?
C2 C1 N1 119.4(3) . . ?
C6 C1 N1 121.8(3) . . ?
C6 C1 C2 118.8(3) . . ?
C1 C2 C10 122.6(3) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 C10 118.3(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 124.0(3) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C7 116.7(4) . . ?
C6 C7 H7 108.2 . . ?
C6 C7 C8 113.9(4) . . ?
C6 C7 C9 110.0(4) . . ?
C8 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C9 C7 C8 108.2(4) . . ?
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 . . ?
C2 C10 H10 107.9 . . ?
C2 C10 C11 109.2(4) . . ?
C2 C10 C12 115.4(4) . . ?
C11 C10 H10 107.9 . . ?
C11 C10 C12 108.4(4) . . ?
C12 C10 H10 107.9 . . ?
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 . . ?
Si1 C13 H13 99.4 . . ?
Si1 C13 H13A 97.7 . . ?
C15 C13 Si1 115.7(4) . . ?
C15 C13 H13 99.4 . . ?
C15 C13 H13A 97.7 . . ?
C14 C13 Si1 120.7(4) . . ?
C14 C13 H13 99.4 . . ?
C14 C13 C15 115.7(5) . . ?
C14A C13 Si1 125.9(7) . . ?
C14A C13 H13A 97.7 . . ?
C14A C13 C15 113.0(8) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16 106.4 . . ?
C17 C16 Si1 115.3(4) . . ?
C17 C16 H16 106.4 . . ?
C18 C16 Si1 114.8(4) . . ?
C18 C16 H16 106.4 . . ?
C18 C16 C17 107.0(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C22 N2 120.1(4) . . ?
C23 C22 C27 119.8(4) . . ?
C27 C22 N2 120.0(4) . . ?
C22 C23 C31 124.0(4) . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 C31 117.0(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C28 124.6(4) . . ?
C26 C27 C22 119.2(5) . . ?
C26 C27 C28 116.1(5) . . ?
C27 C28 H28 107.8 . . ?
C27 C28 C29 110.2(4) . . ?
C27 C28 C30 114.0(5) . . ?
C29 C28 H28 107.8 . . ?
C29 C28 C30 108.9(5) . . ?
C30 C28 H28 107.8 . . ?
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 . . ?
C23 C31 H31 107.8 . . ?
C23 C31 C32 110.1(4) . . ?
C23 C31 C33 114.5(5) . . ?
C32 C31 H31 107.8 . . ?
C32 C31 C33 108.6(4) . . ?
C33 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34 106.1 . . ?
C35 C34 Si2 114.9(5) . . ?
C35 C34 H34 106.1 . . ?
C36 C34 Si2 114.6(5) . . ?
C36 C34 H34 106.1 . . ?
C36 C34 C35 108.2(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37 104.7 . . ?
C38 C37 Si2 114.8(5) . . ?
C38 C37 H37 104.7 . . ?
C39 C37 Si2 117.9(4) . . ?
C39 C37 H37 104.7 . . ?
C39 C37 C38 108.6(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 Al1 N2 134.65(15) . . ?
N1 Al1 I1 112.90(11) . . ?
N2 Al1 I1 112.43(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C19 H19 106.5 . . ?
C20 C19 Si1 113.2(4) . . ?
C20 C19 H19 106.5 . . ?
C21 C19 Si1 115.2(4) . . ?
C21 C19 H19 106.5 . . ?
C21 C19 C20 108.2(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C40 H40 105.4 . . ?
C41 C40 Si2 115.9(5) . . ?
C41 C40 H40 105.4 . . ?
C42 C40 Si2 114.9(5) . . ?
C42 C40 H40 105.4 . . ?
C42 C40 C41 108.7(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
Si2 C40A H40A 107.9 . . ?
C41A C40A Si2 117.4(14) . . ?
C41A C40A H40A 107.9 . . ?
C41A C40A C42A 102.4(16) . . ?
C42A C40A Si2 113.0(11) . . ?
C42A C40A H40A 107.9 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
N1 Al2 N2 140.0(4) . . ?
N1 Al2 I1A 117.2(4) . . ?
N2 Al2 I1A 102.8(3) . . ?

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
Si1 N1 C1 C2 -92.8(4) . . . . ?
Si1 N1 C1 C6 85.7(4) . . . . ?
Si1 N1 Al1 N2 -143.37(19) . . . . ?
Si1 N1 Al1 I1 38.6(2) . . . . ?
Si1 N1 Al2 N2 -166.7(7) . . . . ?
Si1 N1 Al2 I1A 15.2(6) . . . . ?
Si2 N2 C22 C23 80.6(4) . . . . ?
Si2 N2 C22 C27 -96.8(4) . . . . ?
Si2 N2 Al1 N1 -172.63(17) . . . . ?
Si2 N2 Al1 I1 5.4(2) . . . . ?
Si2 N2 Al2 N1 -149.0(7) . . . . ?
Si2 N2 Al2 I1A 29.3(6) . . . . ?
N1 C1 C2 C3 176.1(4) . . . . ?
N1 C1 C2 C10 -9.1(6) . . . . ?
N1 C1 C6 C5 -177.0(4) . . . . ?
N1 C1 C6 C7 8.5(6) . . . . ?
N2 C22 C23 C24 -173.4(4) . . . . ?
N2 C22 C23 C31 9.9(6) . . . . ?
N2 C22 C27 C26 174.9(4) . . . . ?
N2 C22 C27 C28 -6.6(6) . . . . ?
C1 N1 Al1 N2 58.2(3) . . . . ?
C1 N1 Al1 I1 -119.8(2) . . . . ?
C1 N1 Al2 N2 20.6(11) . . . . ?
C1 N1 Al2 I1A -157.5(4) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C1 C2 C10 C11 -89.4(5) . . . . ?
C1 C2 C10 C12 148.3(4) . . . . ?
C1 C6 C7 C8 -135.4(5) . . . . ?
C1 C6 C7 C9 102.9(5) . . . . ?
C2 C1 C6 C5 1.5(6) . . . . ?
C2 C1 C6 C7 -173.1(4) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C2 C10 C11 85.5(5) . . . . ?
C3 C2 C10 C12 -36.9(6) . . . . ?
C3 C4 C5 C6 -1.6(8) . . . . ?
C4 C5 C6 C1 0.5(8) . . . . ?
C4 C5 C6 C7 175.5(5) . . . . ?
C5 C6 C7 C8 49.9(6) . . . . ?
C5 C6 C7 C9 -71.8(5) . . . . ?
C6 C1 C2 C3 -2.4(6) . . . . ?
C6 C1 C2 C10 172.4(4) . . . . ?
C10 C2 C3 C4 -173.6(5) . . . . ?
C13 Si1 N1 C1 58.3(3) . . . . ?
C13 Si1 N1 Al1 -100.9(3) . . . . ?
C13 Si1 N1 Al2 -115.1(4) . . . . ?
C16 Si1 N1 C1 -60.6(3) . . . . ?
C16 Si1 N1 Al1 140.2(2) . . . . ?
C16 Si1 N1 Al2 126.0(4) . . . . ?
C22 N2 Al1 N1 9.3(4) . . . . ?
C22 N2 Al1 I1 -172.7(3) . . . . ?
C22 N2 Al2 N1 45.6(10) . . . . ?
C22 N2 Al2 I1A -136.2(4) . . . . ?
C22 C23 C24 C25 -2.0(7) . . . . ?
C22 C23 C31 C32 101.7(5) . . . . ?
C22 C23 C31 C33 -135.7(5) . . . . ?
C22 C27 C28 C29 -109.4(5) . . . . ?
C22 C27 C28 C30 127.7(5) . . . . ?
C23 C22 C27 C26 -2.5(6) . . . . ?
C23 C22 C27 C28 176.0(4) . . . . ?
C23 C24 C25 C26 -1.5(8) . . . . ?
C24 C23 C31 C32 -75.1(5) . . . . ?
C24 C23 C31 C33 47.5(6) . . . . ?
C24 C25 C26 C27 3.1(9) . . . . ?
C25 C26 C27 C22 -1.1(8) . . . . ?
C25 C26 C27 C28 -179.7(5) . . . . ?
C26 C27 C28 C29 69.1(6) . . . . ?
C26 C27 C28 C30 -53.7(6) . . . . ?
C27 C22 C23 C24 4.0(6) . . . . ?
C27 C22 C23 C31 -172.7(4) . . . . ?
C31 C23 C24 C25 174.9(5) . . . . ?
C34 Si2 N2 C22 -9.6(3) . . . . ?
C34 Si2 N2 Al1 172.3(3) . . . . ?
C34 Si2 N2 Al2 -175.0(4) . . . . ?
C37 Si2 N2 C22 -127.0(3) . . . . ?
C37 Si2 N2 Al1 54.8(3) . . . . ?
C37 Si2 N2 Al2 67.5(5) . . . . ?
Al1 N1 C1 C2 67.7(4) . . . . ?
Al1 N1 C1 C6 -113.9(4) . . . . ?
Al1 N1 Al2 N2 86.6(13) . . . . ?
Al1 N1 Al2 I1A -91.5(11) . . . . ?
Al1 N2 C22 C23 -101.2(4) . . . . ?
Al1 N2 C22 C27 81.4(4) . . . . ?
Al1 N2 Al2 N1 -86.6(13) . . . . ?
Al1 N2 Al2 I1A 91.6(11) . . . . ?
C19 Si1 N1 C1 176.5(3) . . . . ?
C19 Si1 N1 Al1 17.3(3) . . . . ?
C19 Si1 N1 Al2 3.1(4) . . . . ?
C40 Si2 N2 C22 117.4(3) . . . . ?
C40 Si2 N2 Al1 -60.7(3) . . . . ?
C40 Si2 N2 Al2 -48.0(5) . . . . ?
C40A Si2 N2 C22 88.4(6) . . . . ?
C40A Si2 N2 Al1 -89.8(6) . . . . ?
C40A Si2 N2 Al2 -77.0(7) . . . . ?
Al2 N1 C1 C2 80.4(5) . . . . ?
Al2 N1 C1 C6 -101.2(5) . . . . ?
Al2 N1 Al1 N2 -62.4(10) . . . . ?
Al2 N1 Al1 I1 119.6(10) . . . . ?
Al2 N2 C22 C23 -112.0(5) . . . . ?
Al2 N2 C22 C27 70.6(5) . . . . ?
Al2 N2 Al1 N1 62.3(10) . . . . ?
Al2 N2 Al1 I1 -119.7(10) . . . . ?

####################################################################### 
# 
# 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_e22djl07
_database_code_depnum_ccdc_archive 'CCDC 2218547'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H52 Al I N2 Si2'
_chemical_formula_sum            'C30 H52 Al I N2 Si2'
_chemical_formula_weight         650.79
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1072(6)
_cell_length_b                   10.2573(6)
_cell_length_c                   17.9608(8)
_cell_angle_alpha                89.292(4)
_cell_angle_beta                 83.539(4)
_cell_angle_gamma                66.374(6)
_cell_volume                     1694.04(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6323
_cell_measurement_temperature    149.9(7)
_cell_measurement_theta_max      29.7050
_cell_measurement_theta_min      3.6540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.05167
_exptl_absorpt_correction_T_min  0.02647
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
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    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.101
_exptl_crystal_size_rad          0.079
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16043
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.279
_diffrn_reflns_theta_min         2.989
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6769
_reflns_number_total             8652
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0479
_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)+(0.0562P)²+1.8440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
I1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
3.a Ternary CH refined with riding coordinates:
 C7(H7), C19(H19), C10(H10), C22(H22)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C16(H16), C5(H5), C3(H3), C4(H4)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C28(H28A,H28B,H28C), C20(H20A,H20B,H20C), C8(H8A,H8B,
 H8C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C11(H11A,
 H11B,H11C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C9(H9A,H9B,H9C),
 C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_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
Al1 Al 0.80782(11) 0.57956(10) 0.22210(5) 0.02148(19) Uani 1 1 d . . . . .
Si1 Si 0.62368(11) 0.64751(10) 0.08505(5) 0.0274(2) Uani 1 1 d . . . . .
Si2 Si 1.07255(10) 0.50510(10) 0.30375(5) 0.0282(2) Uani 1 1 d . . . . .
N2 N 0.8869(3) 0.6110(3) 0.30129(14) 0.0209(5) Uani 1 1 d . . . . .
N1 N 0.6869(3) 0.6997(3) 0.16309(14) 0.0215(5) Uani 1 1 d . . . . .
C13 C 0.8002(3) 0.6746(3) 0.37216(17) 0.0220(6) Uani 1 1 d . . . . .
C1 C 0.6405(3) 0.8529(3) 0.17184(17) 0.0217(6) Uani 1 1 d . . . . .
C18 C 0.7933(4) 0.8055(3) 0.40038(17) 0.0231(6) Uani 1 1 d . . . . .
C14 C 0.7237(4) 0.6042(3) 0.41456(17) 0.0243(6) Uani 1 1 d . . . . .
C7 C 0.8749(4) 0.8366(4) 0.09126(19) 0.0290(7) Uani 1 1 d . . . . .
H7 H 0.8931 0.7333 0.0915 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7233(4) 0.4647(3) 0.38691(18) 0.0272(7) Uani 1 1 d . . . . .
H19 H 0.8073 0.4224 0.3470 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5050(4) 0.9353(3) 0.21243(18) 0.0254(6) Uani 1 1 d . . . . .
C2 C 0.7269(4) 0.9193(3) 0.13528(17) 0.0243(6) Uani 1 1 d . . . . .
C15 C 0.6404(4) 0.6669(4) 0.48130(18) 0.0291(7) Uani 1 1 d . . . . .
H15 H 0.5882 0.6199 0.5093 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7076(4) 0.8636(4) 0.46773(19) 0.0289(7) Uani 1 1 d . . . . .
H17 H 0.7017 0.9523 0.4862 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4073(4) 0.8717(4) 0.25421(19) 0.0290(7) Uani 1 1 d . . . . .
H10 H 0.4527 0.7666 0.2431 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6313(4) 0.7968(4) 0.50820(19) 0.0317(7) Uani 1 1 d . . . . .
H16 H 0.5732 0.8387 0.5539 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8692(4) 0.8916(4) 0.35844(19) 0.0282(7) Uani 1 1 d . . . . .
H22 H 0.9392 0.8299 0.3166 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4574(4) 1.0835(4) 0.2142(2) 0.0319(7) Uani 1 1 d . . . . .
H5 H 0.3659 1.1402 0.2411 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6740(4) 1.0676(4) 0.13950(19) 0.0299(7) Uani 1 1 d . . . . .
H3 H 0.7316 1.1132 0.1153 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3967(4) 0.8954(4) 0.3389(2) 0.0358(8) Uani 1 1 d . . . . .
H12A H 0.4947 0.8583 0.3545 0.054 Uiso 1 1 calc R U . . .
H12B H 0.3409 0.8457 0.3648 0.054 Uiso 1 1 calc R U . . .
H12C H 0.3478 0.9976 0.3518 0.054 Uiso 1 1 calc R U . . .
C28 C 1.1032(4) 0.3356(4) 0.3527(2) 0.0389(9) Uani 1 1 d . . . . .
H28A H 1.0565 0.3572 0.4045 0.058 Uiso 1 1 calc R U . . .
H28B H 1.2078 0.2800 0.3526 0.058 Uiso 1 1 calc R U . . .
H28C H 1.0614 0.2805 0.3266 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5844(4) 0.4922(4) 0.3510(2) 0.0363(8) Uani 1 1 d . . . . .
H20A H 0.4995 0.5360 0.3885 0.054 Uiso 1 1 calc R U . . .
H20B H 0.5872 0.4018 0.3321 0.054 Uiso 1 1 calc R U . . .
H20C H 0.5778 0.5564 0.3093 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5406(4) 1.1495(4) 0.1778(2) 0.0346(8) Uani 1 1 d . . . . .
H4 H 0.5059 1.2504 0.1793 0.042 Uiso 1 1 calc R U . . .
C8 C 0.9961(4) 0.8549(4) 0.1285(2) 0.0378(8) Uani 1 1 d . . . . .
H8A H 0.9814 0.9553 0.1283 0.057 Uiso 1 1 calc R U . . .
H8B H 1.0906 0.7970 0.1007 0.057 Uiso 1 1 calc R U . . .
H8C H 0.9936 0.8241 0.1803 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7763(5) 0.5400(4) 0.0128(2) 0.0384(9) Uani 1 1 d . . . . .
H25A H 0.8265 0.5989 -0.0082 0.058 Uiso 1 1 calc R U . . .
H25B H 0.7374 0.5076 -0.0274 0.058 Uiso 1 1 calc R U . . .
H25C H 0.8450 0.4574 0.0361 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9545(4) 0.9414(4) 0.4089(2) 0.0380(9) Uani 1 1 d . . . . .
H23A H 0.8866 1.0088 0.4477 0.057 Uiso 1 1 calc R U . . .
H23B H 1.0085 0.9880 0.3785 0.057 Uiso 1 1 calc R U . . .
H23C H 1.0228 0.8590 0.4325 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7432(5) 0.3557(4) 0.4483(2) 0.0387(9) Uani 1 1 d . . . . .
H21A H 0.8332 0.3386 0.4700 0.058 Uiso 1 1 calc R U . . .
H21B H 0.7487 0.2662 0.4267 0.058 Uiso 1 1 calc R U . . .
H21C H 0.6605 0.3925 0.4876 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2552(4) 0.9291(5) 0.2292(2) 0.0446(10) Uani 1 1 d . . . . .
H11A H 0.2070 1.0318 0.2404 0.067 Uiso 1 1 calc R U . . .
H11B H 0.1982 0.8814 0.2559 0.067 Uiso 1 1 calc R U . . .
H11C H 0.2628 0.9109 0.1751 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7577(5) 1.0204(4) 0.3247(2) 0.0368(8) Uani 1 1 d . . . . .
H24A H 0.7053 0.9884 0.2915 0.055 Uiso 1 1 calc R U . . .
H24B H 0.8075 1.0728 0.2960 0.055 Uiso 1 1 calc R U . . .
H24C H 0.6886 1.0827 0.3650 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5119(5) 0.5454(5) 0.1166(2) 0.0433(10) Uani 1 1 d . . . . .
H27A H 0.5701 0.4620 0.1434 0.065 Uiso 1 1 calc R U . . .
H27B H 0.4808 0.5143 0.0729 0.065 Uiso 1 1 calc R U . . .
H27C H 0.4262 0.6064 0.1501 0.065 Uiso 1 1 calc R U . . .
C9 C 0.8803(5) 0.8802(5) 0.0095(2) 0.0442(9) Uani 1 1 d . . . . .
H9A H 0.8055 0.8640 -0.0145 0.066 Uiso 1 1 calc R U . . .
H9B H 0.9763 0.8232 -0.0171 0.066 Uiso 1 1 calc R U . . .
H9C H 0.8625 0.9814 0.0078 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5058(5) 0.8084(4) 0.0379(2) 0.0428(10) Uani 1 1 d . . . . .
H26A H 0.4239 0.8682 0.0739 0.064 Uiso 1 1 calc R U . . .
H26B H 0.4687 0.7791 -0.0041 0.064 Uiso 1 1 calc R U . . .
H26C H 0.5626 0.8626 0.0192 0.064 Uiso 1 1 calc R U . . .
C30 C 1.1579(5) 0.4710(5) 0.2037(2) 0.0494(11) Uani 1 1 d . . . . .
H30A H 1.1561 0.3830 0.1841 0.074 Uiso 1 1 calc R U . . .
H30B H 1.2588 0.4613 0.2011 0.074 Uiso 1 1 calc R U . . .
H30C H 1.1034 0.5508 0.1736 0.074 Uiso 1 1 calc R U . . .
C29 C 1.1686(5) 0.5908(5) 0.3546(3) 0.0572(13) Uani 1 1 d . . . . .
H29A H 1.1683 0.6750 0.3280 0.086 Uiso 1 1 calc R U . . .
H29B H 1.2692 0.5232 0.3570 0.086 Uiso 1 1 calc R U . . .
H29C H 1.1191 0.6195 0.4055 0.086 Uiso 1 1 calc R U . . .
I1 I 0.88070(3) 0.32329(3) 0.18431(2) 0.04310(10) Uani 1 1 d . . . 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
Al1 N2 1.800(3) . ?
Al1 N1 1.785(3) . ?
Al1 I1 2.5085(9) . ?
Si1 N1 1.776(3) . ?
Si1 C25 1.871(4) . ?
Si1 C27 1.866(4) . ?
Si1 C26 1.864(4) . ?
Si2 N2 1.757(3) . ?
Si2 C28 1.866(4) . ?
Si2 C30 1.877(4) . ?
Si2 C29 1.858(4) . ?
N2 C13 1.458(4) . ?
N1 C1 1.453(4) . ?
C13 C18 1.414(4) . ?
C13 C14 1.415(4) . ?
C1 C6 1.408(5) . ?
C1 C2 1.412(4) . ?
C18 C17 1.392(5) . ?
C18 C22 1.527(5) . ?
C14 C19 1.522(4) . ?
C14 C15 1.385(5) . ?
C7 H7 1.0000 . ?
C7 C2 1.522(5) . ?
C7 C8 1.535(5) . ?
C7 C9 1.531(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.532(5) . ?
C19 C21 1.532(5) . ?
C6 C10 1.517(5) . ?
C6 C5 1.399(5) . ?
C2 C3 1.396(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.370(5) . ?
C10 H10 1.0000 . ?
C10 C12 1.529(5) . ?
C10 C11 1.529(5) . ?
C16 H16 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.537(4) . ?
C22 C24 1.524(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N2 Al1 I1 115.79(9) . . ?
N1 Al1 N2 131.35(12) . . ?
N1 Al1 I1 112.86(9) . . ?
N1 Si1 C25 112.13(16) . . ?
N1 Si1 C27 110.32(16) . . ?
N1 Si1 C26 109.82(15) . . ?
C27 Si1 C25 110.1(2) . . ?
C26 Si1 C25 106.68(19) . . ?
C26 Si1 C27 107.6(2) . . ?
N2 Si2 C28 112.24(16) . . ?
N2 Si2 C30 106.37(17) . . ?
N2 Si2 C29 114.07(17) . . ?
C28 Si2 C30 111.62(19) . . ?
C29 Si2 C28 104.6(2) . . ?
C29 Si2 C30 107.9(2) . . ?
Si2 N2 Al1 116.11(14) . . ?
C13 N2 Al1 122.5(2) . . ?
C13 N2 Si2 117.33(19) . . ?
Si1 N1 Al1 124.76(15) . . ?
C1 N1 Al1 121.58(19) . . ?
C1 N1 Si1 113.48(19) . . ?
C18 C13 N2 120.9(3) . . ?
C18 C13 C14 119.0(3) . . ?
C14 C13 N2 120.1(3) . . ?
C6 C1 N1 119.8(3) . . ?
C6 C1 C2 120.3(3) . . ?
C2 C1 N1 119.7(3) . . ?
C13 C18 C22 123.2(3) . . ?
C17 C18 C13 119.0(3) . . ?
C17 C18 C22 117.7(3) . . ?
C13 C14 C19 121.9(3) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 C19 118.6(3) . . ?
C2 C7 H7 107.9 . . ?
C2 C7 C8 110.9(3) . . ?
C2 C7 C9 112.0(3) . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C9 C7 C8 110.0(3) . . ?
C14 C19 H19 107.4 . . ?
C14 C19 C20 110.5(3) . . ?
C14 C19 C21 113.1(3) . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C21 C19 C20 110.8(3) . . ?
C1 C6 C10 123.4(3) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C10 118.1(3) . . ?
C1 C2 C7 123.0(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C7 118.4(3) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C18 C17 H17 119.0 . . ?
C16 C17 C18 122.1(3) . . ?
C16 C17 H17 119.0 . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C12 111.0(3) . . ?
C6 C10 C11 112.7(3) . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 110.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.5 . . ?
C18 C22 H22 108.3 . . ?
C18 C22 C23 112.6(3) . . ?
C23 C22 H22 108.3 . . ?
C24 C22 C18 109.8(3) . . ?
C24 C22 H22 108.3 . . ?
C24 C22 C23 109.5(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
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 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
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 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
Al1 N2 C13 C18 -118.5(3) . . . . ?
Al1 N2 C13 C14 62.7(3) . . . . ?
Al1 N1 C1 C6 -98.0(3) . . . . ?
Al1 N1 C1 C2 86.3(3) . . . . ?
Si1 N1 C1 C6 86.6(3) . . . . ?
Si1 N1 C1 C2 -89.1(3) . . . . ?
Si2 N2 C13 C18 85.2(3) . . . . ?
Si2 N2 C13 C14 -93.6(3) . . . . ?
N2 Al1 N1 Si1 178.27(15) . . . . ?
N2 Al1 N1 C1 3.5(3) . . . . ?
N2 C13 C18 C17 179.1(3) . . . . ?
N2 C13 C18 C22 2.5(5) . . . . ?
N2 C13 C14 C19 -2.6(4) . . . . ?
N2 C13 C14 C15 -179.2(3) . . . . ?
N1 Al1 N2 Si2 -136.07(16) . . . . ?
N1 Al1 N2 C13 67.3(3) . . . . ?
N1 C1 C6 C10 5.4(5) . . . . ?
N1 C1 C6 C5 -174.3(3) . . . . ?
N1 C1 C2 C7 -5.0(4) . . . . ?
N1 C1 C2 C3 174.8(3) . . . . ?
C13 C18 C17 C16 1.0(5) . . . . ?
C13 C18 C22 C23 -132.6(3) . . . . ?
C13 C18 C22 C24 105.1(4) . . . . ?
C13 C14 C19 C20 -98.4(4) . . . . ?
C13 C14 C19 C21 136.7(3) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C1 C6 C10 C12 112.5(4) . . . . ?
C1 C6 C10 C11 -123.6(4) . . . . ?
C1 C6 C5 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C18 C13 C14 C19 178.6(3) . . . . ?
C18 C13 C14 C15 2.0(5) . . . . ?
C18 C17 C16 C15 0.3(5) . . . . ?
C14 C13 C18 C17 -2.1(4) . . . . ?
C14 C13 C18 C22 -178.7(3) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C7 C2 C3 C4 179.5(3) . . . . ?
C19 C14 C15 C16 -177.4(3) . . . . ?
C6 C1 C2 C7 179.3(3) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C6 C5 C4 C3 -0.7(6) . . . . ?
C2 C1 C6 C10 -178.9(3) . . . . ?
C2 C1 C6 C5 1.3(5) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C15 C14 C19 C20 78.2(4) . . . . ?
C15 C14 C19 C21 -46.7(4) . . . . ?
C17 C18 C22 C23 50.8(4) . . . . ?
C17 C18 C22 C24 -71.6(4) . . . . ?
C10 C6 C5 C4 179.7(3) . . . . ?
C22 C18 C17 C16 177.8(3) . . . . ?
C5 C6 C10 C12 -67.8(4) . . . . ?
C5 C6 C10 C11 56.2(4) . . . . ?
C28 Si2 N2 Al1 -89.2(2) . . . . ?
C28 Si2 N2 C13 68.6(3) . . . . ?
C8 C7 C2 C1 -115.0(3) . . . . ?
C8 C7 C2 C3 65.3(4) . . . . ?
C25 Si1 N1 Al1 -59.4(2) . . . . ?
C25 Si1 N1 C1 115.8(2) . . . . ?
C27 Si1 N1 Al1 63.7(3) . . . . ?
C27 Si1 N1 C1 -121.1(3) . . . . ?
C9 C7 C2 C1 121.7(3) . . . . ?
C9 C7 C2 C3 -58.1(4) . . . . ?
C26 Si1 N1 Al1 -177.8(2) . . . . ?
C26 Si1 N1 C1 -2.6(3) . . . . ?
C30 Si2 N2 Al1 33.1(2) . . . . ?
C30 Si2 N2 C13 -169.0(2) . . . . ?
C29 Si2 N2 Al1 152.0(2) . . . . ?
C29 Si2 N2 C13 -50.1(3) . . . . ?
I1 Al1 N2 Si2 42.61(18) . . . . ?
I1 Al1 N2 C13 -114.0(2) . . . . ?
I1 Al1 N1 Si1 -0.4(2) . . . . ?
I1 Al1 N1 C1 -175.2(2) . . . . ?

####################################################################### 
# 
# 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_s22djl17
_database_code_depnum_ccdc_archive 'CCDC 2218550'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H93 Al Mg N4 Si2, C7 H8'
_chemical_formula_sum            'C66 H101 Al Mg N4 Si2'
_chemical_formula_weight         1057.97
_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'
Mg Mg 0.1719 0.1771 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8772(5)
_cell_length_b                   14.6377(6)
_cell_length_c                   17.2412(6)
_cell_angle_alpha                87.531(3)
_cell_angle_beta                 83.372(3)
_cell_angle_gamma                84.087(3)
_cell_volume                     3209.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14377
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.4410
_cell_measurement_theta_min      4.3830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92667
_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    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.157
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23418
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.639
_diffrn_reflns_theta_min         3.472
_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 0.999
_diffrn_measured_fraction_theta_max 0.979
_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                11296
_reflns_number_total             12477
_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         0.556
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         12477
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.020
_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)+(0.0698P)²+1.2118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          
;
The asymmetric unit hosts 1 molecule of toluene in addition to one 
molecule of the bimetallic complex. The solvent was treated for 
50:50 disorder with employment of distance and ADP restraints, 
on merit, in this region to assist convergence.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C66-C60 \\sim C66A-C60A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C60A
\\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim C65A \\sim C66A: within 2A
with sigma of 0.015 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: C60(0.5) C61(0.5) H64(0.5) C62(0.5) H63(0.5) C63(0.5) H62(0.5)
 C64(0.5) H61(0.5) C65(0.5) H60(0.5) C66(0.5) H65A(0.5) H65B(0.5) H65C(0.5)
 C60A(0.5) C61A(0.5) H64A(0.5) C62A(0.5) H63A(0.5) C63A(0.5) H62A(0.5)
 C64A(0.5) H61A(0.5) C65A(0.5) H60A(0.5) C66A(0.5) H65D(0.5) H65E(0.5) H65F(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C22(H22), C25(H25), C42(H41), C45(H44), C54(H56), C57(H53)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C18(H18), C19(H19), C20(H20), C33(H32), C38(H36),
 C39(H37), C40(H38), C50(H51), C51(H50), C52(H49), C61(H64), C62(H63), C63(H62),
  C64(H61), C65(H60), C61A(H64A), C62A(H63A), C63A(H62A), C64A(H61A), C65A(H60A)
5.c Fitted hexagon refined as free rotating group:
 C60(C61,C62,C63,C64,C65), C60A(C61A,C62A,C63A,C64A,C65A)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H01A,H01B,H01C),
 C35(H01D,H01E,H01F), C43(H42A,H42B,H42C), C44(H43A,H43B,H43C), C46(H45A,H45B,
 H45C), C47(H46A,H46B,H46C), C55(H58A,H58B,H58C), C56(H57A,H57B,H57C), C59(H55A,
 H55B,H55C), C58(H54B,H54A,H54C), C66(H65A,H65B,H65C), C66A(H65D,H65E,H65F)
;
_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
Si1 Si 0.52849(3) 0.20967(3) 0.18233(2) 0.03266(11) Uani 1 1 d . . . . .
Si2 Si 0.34691(3) 0.52102(3) 0.37768(2) 0.02826(10) Uani 1 1 d . . . . .
Al1 Al 0.35589(3) 0.34234(3) 0.26430(2) 0.02092(9) Uani 1 1 d . . . . .
Mg1 Mg 0.22324(3) 0.21182(3) 0.23502(3) 0.02417(11) Uani 1 1 d . . . . .
N1 N 0.49551(9) 0.29362(7) 0.25221(7) 0.0233(2) Uani 1 1 d . . . . .
N2 N 0.32416(9) 0.46267(8) 0.29558(7) 0.0248(2) Uani 1 1 d . . . . .
N3 N 0.13526(9) 0.12692(8) 0.30922(7) 0.0281(2) Uani 1 1 d . . . . .
N4 N 0.16002(9) 0.17456(8) 0.13820(7) 0.0271(2) Uani 1 1 d . . . . .
C1 C 0.57619(10) 0.30459(9) 0.30148(8) 0.0252(3) Uani 1 1 d . . . . .
C2 C 0.56957(12) 0.26339(11) 0.37721(9) 0.0332(3) Uani 1 1 d . . . . .
C3 C 0.65215(15) 0.26683(13) 0.42232(10) 0.0446(4) Uani 1 1 d . . . . .
H3 H 0.6477 0.2387 0.4731 0.053 Uiso 1 1 calc R U . . .
C4 C 0.73959(15) 0.30967(14) 0.39537(12) 0.0495(4) Uani 1 1 d . . . . .
H4 H 0.7960 0.3096 0.4264 0.059 Uiso 1 1 calc R U . . .
C5 C 0.74457(13) 0.35260(13) 0.32306(11) 0.0424(4) Uani 1 1 d . . . . .
H5 H 0.8044 0.3836 0.3049 0.051 Uiso 1 1 calc R U . . .
C6 C 0.66413(12) 0.35208(10) 0.27532(9) 0.0318(3) Uani 1 1 d . . . . .
C7 C 0.47598(14) 0.21363(14) 0.41069(10) 0.0439(4) Uani 1 1 d . . . . .
H7 H 0.4146 0.2392 0.3832 0.053 Uiso 1 1 calc R U . . .
C8 C 0.44563(17) 0.22658(18) 0.49838(12) 0.0589(5) Uani 1 1 d . . . . .
H8A H 0.4998 0.1938 0.5275 0.088 Uiso 1 1 calc R U . . .
H8B H 0.3782 0.2020 0.5144 0.088 Uiso 1 1 calc R U . . .
H8C H 0.4395 0.2922 0.5094 0.088 Uiso 1 1 calc R U . . .
C9 C 0.4943(2) 0.11176(17) 0.39585(15) 0.0705(7) Uani 1 1 d . . . . .
H9A H 0.5143 0.1026 0.3399 0.106 Uiso 1 1 calc R U . . .
H9B H 0.4298 0.0829 0.4127 0.106 Uiso 1 1 calc R U . . .
H9C H 0.5508 0.0838 0.4253 0.106 Uiso 1 1 calc R U . . .
C10 C 0.67579(14) 0.40420(12) 0.19687(10) 0.0401(4) Uani 1 1 d . . . . .
H10 H 0.6079 0.4062 0.1737 0.048 Uiso 1 1 calc R U . . .
C11 C 0.69959(16) 0.50308(13) 0.20680(13) 0.0516(5) Uani 1 1 d . . . . .
H11A H 0.6475 0.5323 0.2464 0.077 Uiso 1 1 calc R U . . .
H11B H 0.6966 0.5375 0.1570 0.077 Uiso 1 1 calc R U . . .
H11C H 0.7699 0.5027 0.2233 0.077 Uiso 1 1 calc R U . . .
C12 C 0.76368(18) 0.35894(16) 0.13846(13) 0.0598(5) Uani 1 1 d . . . . .
H12A H 0.8309 0.3560 0.1604 0.090 Uiso 1 1 calc R U . . .
H12B H 0.7680 0.3954 0.0894 0.090 Uiso 1 1 calc R U . . .
H12C H 0.7481 0.2967 0.1284 0.090 Uiso 1 1 calc R U . . .
C13 C 0.5296(2) 0.25810(15) 0.08050(11) 0.0662(7) Uani 1 1 d . . . . .
H13A H 0.4612 0.2918 0.0740 0.099 Uiso 1 1 calc R U . . .
H13B H 0.5435 0.2080 0.0436 0.099 Uiso 1 1 calc R U . . .
H13C H 0.5846 0.3000 0.0703 0.099 Uiso 1 1 calc R U . . .
C14 C 0.43170(16) 0.11984(13) 0.19042(17) 0.0629(6) Uani 1 1 d . . . . .
H14A H 0.3979 0.1160 0.2442 0.094 Uiso 1 1 calc R U . . .
H14B H 0.4689 0.0600 0.1763 0.094 Uiso 1 1 calc R U . . .
H14C H 0.3782 0.1370 0.1549 0.094 Uiso 1 1 calc R U . . .
C15 C 0.65796(13) 0.14332(12) 0.19638(11) 0.0426(4) Uani 1 1 d . . . . .
H15A H 0.7111 0.1862 0.1989 0.064 Uiso 1 1 calc R U . . .
H15B H 0.6795 0.1027 0.1524 0.064 Uiso 1 1 calc R U . . .
H15C H 0.6510 0.1064 0.2451 0.064 Uiso 1 1 calc R U . . .
C16 C 0.26144(11) 0.51811(9) 0.24318(8) 0.0273(3) Uani 1 1 d . . . . .
C17 C 0.31066(13) 0.57696(10) 0.18614(9) 0.0317(3) Uani 1 1 d . . . . .
C18 C 0.24906(15) 0.63533(11) 0.13980(10) 0.0417(4) Uani 1 1 d . . . . .
H18 H 0.2820 0.6759 0.1025 0.050 Uiso 1 1 calc R U . . .
C19 C 0.14106(16) 0.63540(12) 0.14700(12) 0.0497(4) Uani 1 1 d . . . . .
H19 H 0.1002 0.6759 0.1152 0.060 Uiso 1 1 calc R U . . .
C20 C 0.09314(14) 0.57606(13) 0.20084(12) 0.0460(4) Uani 1 1 d . . . . .
H20 H 0.0190 0.5752 0.2048 0.055 Uiso 1 1 calc R U . . .
C21 C 0.15081(12) 0.51720(11) 0.24962(10) 0.0344(3) Uani 1 1 d . . . . .
C22 C 0.42882(13) 0.57790(10) 0.17256(9) 0.0331(3) Uani 1 1 d . . . . .
H22 H 0.4601 0.5379 0.2141 0.040 Uiso 1 1 calc R U . . .
C23 C 0.46399(17) 0.67409(13) 0.17702(14) 0.0554(5) Uani 1 1 d . . . . .
H23A H 0.4388 0.7133 0.1342 0.083 Uiso 1 1 calc R U . . .
H23B H 0.5409 0.6700 0.1726 0.083 Uiso 1 1 calc R U . . .
H23C H 0.4349 0.7005 0.2271 0.083 Uiso 1 1 calc R U . . .
C24 C 0.47044(16) 0.53724(13) 0.09361(10) 0.0453(4) Uani 1 1 d . . . . .
H24A H 0.4523 0.4739 0.0928 0.068 Uiso 1 1 calc R U . . .
H24B H 0.5470 0.5376 0.0853 0.068 Uiso 1 1 calc R U . . .
H24C H 0.4388 0.5741 0.0520 0.068 Uiso 1 1 calc R U . . .
C25 C 0.09221(13) 0.45558(12) 0.30788(10) 0.0395(4) Uani 1 1 d . . . . .
H25 H 0.1451 0.4177 0.3370 0.047 Uiso 1 1 calc R U . . .
C26 C 0.01589(18) 0.51132(18) 0.36794(14) 0.0672(6) Uani 1 1 d . . . . .
H26A H 0.0556 0.5487 0.3974 0.101 Uiso 1 1 calc R U . . .
H26B H -0.0218 0.4692 0.4040 0.101 Uiso 1 1 calc R U . . .
H26C H -0.0347 0.5515 0.3406 0.101 Uiso 1 1 calc R U . . .
C27 C 0.03328(14) 0.38956(14) 0.26640(13) 0.0504(5) Uani 1 1 d . . . . .
H27A H -0.0253 0.4243 0.2431 0.076 Uiso 1 1 calc R U . . .
H27B H 0.0060 0.3436 0.3043 0.076 Uiso 1 1 calc R U . . .
H27C H 0.0814 0.3587 0.2253 0.076 Uiso 1 1 calc R U . . .
C28 C 0.48913(15) 0.52800(15) 0.38639(11) 0.0490(4) Uani 1 1 d . . . . .
H28A H 0.5259 0.4660 0.3862 0.074 Uiso 1 1 calc R U . . .
H28B H 0.4964 0.5571 0.4353 0.074 Uiso 1 1 calc R U . . .
H28C H 0.5196 0.5646 0.3422 0.074 Uiso 1 1 calc R U . . .
C29 C 0.29001(18) 0.46837(15) 0.47064(11) 0.0525(5) Uani 1 1 d . . . . .
H29A H 0.2132 0.4756 0.4733 0.079 Uiso 1 1 calc R U . . .
H29B H 0.3119 0.4988 0.5147 0.079 Uiso 1 1 calc R U . . .
H29C H 0.3149 0.4028 0.4730 0.079 Uiso 1 1 calc R U . . .
C30 C 0.28352(17) 0.64196(12) 0.37313(11) 0.0486(4) Uani 1 1 d . . . . .
H30A H 0.3154 0.6744 0.3269 0.073 Uiso 1 1 calc R U . . .
H30B H 0.2938 0.6735 0.4203 0.073 Uiso 1 1 calc R U . . .
H30C H 0.2081 0.6413 0.3698 0.073 Uiso 1 1 calc R U . . .
C31 C -0.03863(14) 0.07140(14) 0.35088(11) 0.0460(4) Uani 1 1 d . . . . .
H01A H -0.0008 0.0360 0.3902 0.069 Uiso 1 1 calc R U . . .
H01B H -0.0771 0.0303 0.3240 0.069 Uiso 1 1 calc R U . . .
H01C H -0.0883 0.1191 0.3765 0.069 Uiso 1 1 calc R U . . .
C32 C 0.03916(12) 0.11595(11) 0.29210(9) 0.0324(3) Uani 1 1 d . . . . .
C33 C 0.00204(12) 0.14215(11) 0.22009(10) 0.0352(3) Uani 1 1 d . . . . .
H32 H -0.0722 0.1480 0.2206 0.042 Uiso 1 1 calc R U . . .
C34 C 0.05821(12) 0.16087(11) 0.14778(9) 0.0325(3) Uani 1 1 d . . . . .
C35 C -0.00350(14) 0.16435(16) 0.07793(11) 0.0494(5) Uani 1 1 d . . . . .
H01D H -0.0330 0.2276 0.0682 0.074 Uiso 1 1 calc R U . . .
H01E H -0.0606 0.1246 0.0885 0.074 Uiso 1 1 calc R U . . .
H01F H 0.0432 0.1431 0.0319 0.074 Uiso 1 1 calc R U . . .
C36 C 0.16875(12) 0.08527(10) 0.38082(9) 0.0311(3) Uani 1 1 d . . . . .
C37 C 0.23357(13) 0.00143(11) 0.37720(10) 0.0373(3) Uani 1 1 d . . . . .
C38 C 0.26632(15) -0.03800(13) 0.44662(12) 0.0470(4) Uani 1 1 d . . . . .
H36 H 0.3087 -0.0952 0.4452 0.056 Uiso 1 1 calc R U . . .
C39 C 0.23885(15) 0.00384(14) 0.51706(11) 0.0488(4) Uani 1 1 d . . . . .
H37 H 0.2627 -0.0240 0.5634 0.059 Uiso 1 1 calc R U . . .
C40 C 0.17652(14) 0.08646(13) 0.51994(10) 0.0433(4) Uani 1 1 d . . . . .
H38 H 0.1587 0.1157 0.5685 0.052 Uiso 1 1 calc R U . . .
C41 C 0.13919(13) 0.12786(11) 0.45274(9) 0.0357(3) Uani 1 1 d . . . . .
C42 C 0.26490(14) -0.04756(11) 0.30111(11) 0.0423(4) Uani 1 1 d . . . . .
H41 H 0.2657 0.0003 0.2579 0.051 Uiso 1 1 calc R U . . .
C43 C 0.18406(18) -0.11261(14) 0.28681(14) 0.0557(5) Uani 1 1 d . . . . .
H42A H 0.1785 -0.1584 0.3299 0.084 Uiso 1 1 calc R U . . .
H42B H 0.2063 -0.1437 0.2376 0.084 Uiso 1 1 calc R U . . .
H42C H 0.1156 -0.0774 0.2838 0.084 Uiso 1 1 calc R U . . .
C44 C 0.37522(17) -0.09951(13) 0.29687(14) 0.0561(5) Uani 1 1 d . . . . .
H43A H 0.4249 -0.0590 0.3122 0.084 Uiso 1 1 calc R U . . .
H43B H 0.3972 -0.1191 0.2433 0.084 Uiso 1 1 calc R U . . .
H43C H 0.3739 -0.1536 0.3324 0.084 Uiso 1 1 calc R U . . .
C45 C 0.06871(14) 0.21755(12) 0.46074(10) 0.0414(4) Uani 1 1 d . . . . .
H44 H 0.0399 0.2326 0.4098 0.050 Uiso 1 1 calc R U . . .
C46 C -0.02426(16) 0.21127(17) 0.52450(12) 0.0573(5) Uani 1 1 d . . . . .
H45A H -0.0646 0.1610 0.5134 0.086 Uiso 1 1 calc R U . . .
H45B H -0.0696 0.2693 0.5253 0.086 Uiso 1 1 calc R U . . .
H45C H 0.0022 0.1994 0.5754 0.086 Uiso 1 1 calc R U . . .
C47 C 0.13341(18) 0.29476(14) 0.47741(12) 0.0534(5) Uani 1 1 d . . . . .
H46A H 0.1634 0.2809 0.5268 0.080 Uiso 1 1 calc R U . . .
H46B H 0.0881 0.3528 0.4811 0.080 Uiso 1 1 calc R U . . .
H46C H 0.1903 0.3001 0.4350 0.080 Uiso 1 1 calc R U . . .
C48 C 0.21564(11) 0.17191(11) 0.06066(8) 0.0297(3) Uani 1 1 d . . . . .
C49 C 0.26514(13) 0.08747(12) 0.03260(10) 0.0376(3) Uani 1 1 d . . . . .
C50 C 0.32590(17) 0.08718(14) -0.03985(11) 0.0522(5) Uani 1 1 d . . . . .
H51 H 0.3599 0.0307 -0.0592 0.063 Uiso 1 1 calc R U . . .
C51 C 0.33781(18) 0.16663(15) -0.08391(11) 0.0574(5) Uani 1 1 d . . . . .
H50 H 0.3808 0.1652 -0.1326 0.069 Uiso 1 1 calc R U . . .
C52 C 0.28697(16) 0.24804(14) -0.05695(10) 0.0480(4) Uani 1 1 d . . . . .
H49 H 0.2943 0.3027 -0.0880 0.058 Uiso 1 1 calc R U . . .
C53 C 0.22489(13) 0.25275(12) 0.01485(9) 0.0365(3) Uani 1 1 d . . . . .
C54 C 0.25100(16) -0.00281(12) 0.07714(11) 0.0456(4) Uani 1 1 d . . . . .
H56 H 0.2250 0.0112 0.1327 0.055 Uiso 1 1 calc R U . . .
C55 C 0.3513(2) -0.06744(15) 0.07667(17) 0.0680(6) Uani 1 1 d . . . . .
H58A H 0.3755 -0.0857 0.0231 0.102 Uiso 1 1 calc R U . . .
H58B H 0.3375 -0.1222 0.1095 0.102 Uiso 1 1 calc R U . . .
H58C H 0.4056 -0.0361 0.0971 0.102 Uiso 1 1 calc R U . . .
C56 C 0.1684(2) -0.05289(17) 0.04381(18) 0.0735(7) Uani 1 1 d . . . . .
H57A H 0.1007 -0.0151 0.0495 0.110 Uiso 1 1 calc R U . . .
H57B H 0.1614 -0.1118 0.0722 0.110 Uiso 1 1 calc R U . . .
H57C H 0.1901 -0.0639 -0.0116 0.110 Uiso 1 1 calc R U . . .
C57 C 0.16787(17) 0.34405(13) 0.03933(12) 0.0514(5) Uani 1 1 d . . . . .
H53 H 0.1247 0.3349 0.0906 0.062 Uiso 1 1 calc R U . A 1
C59 C 0.2431(2) 0.41438(14) 0.04842(13) 0.0619(6) Uani 1 1 d . . . . .
H55A H 0.2886 0.3925 0.0886 0.093 Uiso 1 1 calc R U . . .
H55B H 0.2033 0.4727 0.0639 0.093 Uiso 1 1 calc R U . . .
H55C H 0.2864 0.4236 -0.0014 0.093 Uiso 1 1 calc R U . . .
C58 C 0.0928(3) 0.3805(2) -0.0227(2) 0.0914(9) Uani 1 1 d . . . B 1
H54B H 0.0471 0.4339 -0.0025 0.137 Uiso 1 1 calc R U . B 1
H54A H 0.0497 0.3320 -0.0333 0.137 Uiso 1 1 calc R U . B 1
H54C H 0.1345 0.3983 -0.0711 0.137 Uiso 1 1 calc R U . B 1
C60 C 0.1444(3) 0.1597(3) 0.7696(3) 0.0555(16) Uani 0.5 1 d DG U P C 1
C61 C 0.2247(3) 0.0920(2) 0.7472(3) 0.0513(12) Uani 0.5 1 d G U P C 1
H64 H 0.2165 0.0293 0.7607 0.062 Uiso 0.5 1 calc R U P C 1
C62 C 0.3171(2) 0.1158(3) 0.7050(3) 0.0630(13) Uani 0.5 1 d G U P C 1
H63 H 0.3720 0.0695 0.6896 0.076 Uiso 0.5 1 calc R U P C 1
C63 C 0.3292(3) 0.2075(4) 0.6851(2) 0.0647(15) Uani 0.5 1 d G U P C 1
H62 H 0.3924 0.2238 0.6563 0.078 Uiso 0.5 1 calc R U P C 1
C64 C 0.2490(5) 0.2753(2) 0.7076(3) 0.0802(18) Uani 0.5 1 d G U P C 1
H61 H 0.2572 0.3379 0.6940 0.096 Uiso 0.5 1 calc R U P C 1
C65 C 0.1566(4) 0.2514(3) 0.7498(4) 0.0750(17) Uani 0.5 1 d G U P C 1
H60 H 0.1017 0.2977 0.7651 0.090 Uiso 0.5 1 calc R U P C 1
C66 C 0.0502(4) 0.1333(5) 0.8216(4) 0.0813(14) Uani 0.5 1 d D U P C 1
H65A H 0.0435 0.0678 0.8167 0.122 Uiso 0.5 1 calc R U P C 1
H65B H -0.0130 0.1694 0.8062 0.122 Uiso 0.5 1 calc R U P C 1
H65C H 0.0582 0.1455 0.8759 0.122 Uiso 0.5 1 calc R U P C 1
C60A C 0.1648(4) 0.1412(4) 0.7737(3) 0.0506(13) Uani 0.5 1 d DG U P D 2
C61A C 0.2621(5) 0.1069(3) 0.7373(3) 0.0751(19) Uani 0.5 1 d G U P D 2
H64A H 0.2863 0.0439 0.7445 0.090 Uiso 0.5 1 calc R U P D 2
C62A C 0.3238(3) 0.1647(4) 0.6904(2) 0.0719(19) Uani 0.5 1 d G U P D 2
H63A H 0.3903 0.1412 0.6655 0.086 Uiso 0.5 1 calc R U P D 2
C63A C 0.2883(4) 0.2568(3) 0.6799(2) 0.0710(15) Uani 0.5 1 d G U P D 2
H62A H 0.3305 0.2963 0.6479 0.085 Uiso 0.5 1 calc R U P D 2
C64A C 0.1910(5) 0.2912(2) 0.7163(3) 0.098(2) Uani 0.5 1 d G U P D 2
H61A H 0.1667 0.3541 0.7092 0.117 Uiso 0.5 1 calc R U P D 2
C65A C 0.1292(4) 0.2334(4) 0.7632(4) 0.088(2) Uani 0.5 1 d G U P D 2
H60A H 0.0627 0.2569 0.7881 0.106 Uiso 0.5 1 calc R U P D 2
C66A C 0.1017(6) 0.0827(5) 0.8305(4) 0.0891(16) Uani 0.5 1 d D U P D 2
H65D H 0.1365 0.0200 0.8317 0.134 Uiso 0.5 1 calc R U P D 2
H65E H 0.0313 0.0818 0.8143 0.134 Uiso 0.5 1 calc R U P D 2
H65F H 0.0959 0.1081 0.8827 0.134 Uiso 0.5 1 calc R U P D 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
Si1 N1 1.7447(11) . ?
Si1 C13 1.864(2) . ?
Si1 C14 1.893(2) . ?
Si1 C15 1.8764(17) . ?
Si2 N2 1.7524(12) . ?
Si2 C28 1.8683(19) . ?
Si2 C29 1.8543(19) . ?
Si2 C30 1.8739(18) . ?
Al1 Mg1 2.7888(6) . ?
Al1 N1 1.8566(12) . ?
Al1 N2 1.8555(12) . ?
Mg1 N3 2.0696(12) . ?
Mg1 N4 2.0568(12) . ?
N1 C1 1.4410(17) . ?
N2 C16 1.4482(18) . ?
N3 C32 1.332(2) . ?
N3 C36 1.444(2) . ?
N4 C34 1.3370(19) . ?
N4 C48 1.4420(18) . ?
C1 C2 1.412(2) . ?
C1 C6 1.409(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.517(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(2) . ?
C6 C10 1.524(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.532(3) . ?
C7 C9 1.514(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.531(3) . ?
C10 C12 1.541(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.416(2) . ?
C16 C21 1.418(2) . ?
C17 C18 1.395(2) . ?
C17 C22 1.514(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(2) . ?
C21 C25 1.510(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.530(2) . ?
C22 C24 1.526(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.542(3) . ?
C25 C27 1.535(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H01A 0.9800 . ?
C31 H01B 0.9800 . ?
C31 H01C 0.9800 . ?
C31 C32 1.516(2) . ?
C32 C33 1.405(2) . ?
C33 H32 0.9500 . ?
C33 C34 1.398(2) . ?
C34 C35 1.514(2) . ?
C35 H01D 0.9800 . ?
C35 H01E 0.9800 . ?
C35 H01F 0.9800 . ?
C36 C37 1.411(2) . ?
C36 C41 1.407(2) . ?
C37 C38 1.396(3) . ?
C37 C42 1.516(2) . ?
C38 H36 0.9500 . ?
C38 C39 1.377(3) . ?
C39 H37 0.9500 . ?
C39 C40 1.380(3) . ?
C40 H38 0.9500 . ?
C40 C41 1.396(2) . ?
C41 C45 1.519(2) . ?
C42 H41 1.0000 . ?
C42 C43 1.528(3) . ?
C42 C44 1.536(3) . ?
C43 H42A 0.9800 . ?
C43 H42B 0.9800 . ?
C43 H42C 0.9800 . ?
C44 H43A 0.9800 . ?
C44 H43B 0.9800 . ?
C44 H43C 0.9800 . ?
C45 H44 1.0000 . ?
C45 C46 1.536(2) . ?
C45 C47 1.527(3) . ?
C46 H45A 0.9800 . ?
C46 H45B 0.9800 . ?
C46 H45C 0.9800 . ?
C47 H46A 0.9800 . ?
C47 H46B 0.9800 . ?
C47 H46C 0.9800 . ?
C48 C49 1.409(2) . ?
C48 C53 1.402(2) . ?
C49 C50 1.395(2) . ?
C49 C54 1.516(3) . ?
C50 H51 0.9500 . ?
C50 C51 1.374(3) . ?
C51 H50 0.9500 . ?
C51 C52 1.372(3) . ?
C52 H49 0.9500 . ?
C52 C53 1.394(2) . ?
C53 C57 1.509(3) . ?
C54 H56 1.0000 . ?
C54 C55 1.520(3) . ?
C54 C56 1.529(3) . ?
C55 H58A 0.9800 . ?
C55 H58B 0.9800 . ?
C55 H58C 0.9800 . ?
C56 H57A 0.9800 . ?
C56 H57B 0.9800 . ?
C56 H57C 0.9800 . ?
C57 H53 1.0000 . ?
C57 C59 1.509(3) . ?
C57 C58 1.564(3) . ?
C59 H55A 0.9800 . ?
C59 H55B 0.9800 . ?
C59 H55C 0.9800 . ?
C58 H54B 0.9800 . ?
C58 H54A 0.9800 . ?
C58 H54C 0.9800 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C60 C66 1.498(5) . ?
C61 H64 0.9500 . ?
C61 C62 1.3900 . ?
C62 H63 0.9500 . ?
C62 C63 1.3900 . ?
C63 H62 0.9500 . ?
C63 C64 1.3900 . ?
C64 H61 0.9500 . ?
C64 C65 1.3900 . ?
C65 H60 0.9500 . ?
C66 H65A 0.9800 . ?
C66 H65B 0.9800 . ?
C66 H65C 0.9800 . ?
C60A C61A 1.3900 . ?
C60A C65A 1.3900 . ?
C60A C66A 1.497(5) . ?
C61A H64A 0.9500 . ?
C61A C62A 1.3900 . ?
C62A H63A 0.9500 . ?
C62A C63A 1.3900 . ?
C63A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C64A H61A 0.9500 . ?
C64A C65A 1.3900 . ?
C65A H60A 0.9500 . ?
C66A H65D 0.9800 . ?
C66A H65E 0.9800 . ?
C66A H65F 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
N1 Si1 C13 112.56(7) . . ?
N1 Si1 C14 112.42(8) . . ?
N1 Si1 C15 111.01(7) . . ?
C13 Si1 C14 105.29(13) . . ?
C13 Si1 C15 110.53(10) . . ?
C15 Si1 C14 104.61(8) . . ?
N2 Si2 C28 113.71(7) . . ?
N2 Si2 C29 112.71(7) . . ?
N2 Si2 C30 109.80(7) . . ?
C28 Si2 C30 106.94(10) . . ?
C29 Si2 C28 106.86(10) . . ?
C29 Si2 C30 106.39(10) . . ?
N1 Al1 Mg1 111.09(4) . . ?
N2 Al1 Mg1 130.12(4) . . ?
N2 Al1 N1 118.76(5) . . ?
N3 Mg1 Al1 131.72(4) . . ?
N4 Mg1 Al1 135.02(4) . . ?
N4 Mg1 N3 92.83(5) . . ?
Si1 N1 Al1 116.00(6) . . ?
C1 N1 Si1 114.94(9) . . ?
C1 N1 Al1 128.18(9) . . ?
Si2 N2 Al1 133.64(7) . . ?
C16 N2 Si2 113.58(8) . . ?
C16 N2 Al1 112.64(8) . . ?
C32 N3 Mg1 117.29(10) . . ?
C32 N3 C36 118.62(12) . . ?
C36 N3 Mg1 123.90(9) . . ?
C34 N4 Mg1 116.77(10) . . ?
C34 N4 C48 119.00(12) . . ?
C48 N4 Mg1 123.90(9) . . ?
C2 C1 N1 119.22(13) . . ?
C6 C1 N1 122.04(13) . . ?
C6 C1 C2 118.69(13) . . ?
C1 C2 C7 121.97(14) . . ?
C3 C2 C1 119.31(15) . . ?
C3 C2 C7 118.71(15) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.79(16) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.04(16) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.85(16) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C10 123.02(14) . . ?
C5 C6 C1 119.21(15) . . ?
C5 C6 C10 117.77(14) . . ?
C2 C7 H7 107.6 . . ?
C2 C7 C8 113.65(16) . . ?
C8 C7 H7 107.6 . . ?
C9 C7 C2 111.55(16) . . ?
C9 C7 H7 107.6 . . ?
C9 C7 C8 108.71(17) . . ?
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 108.3 . . ?
C6 C10 C11 111.15(15) . . ?
C6 C10 C12 112.98(15) . . ?
C11 C10 H10 108.3 . . ?
C11 C10 C12 107.71(15) . . ?
C12 C10 H10 108.3 . . ?
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 . . ?
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 . . ?
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 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 119.64(13) . . ?
C17 C16 C21 119.10(14) . . ?
C21 C16 N2 121.22(13) . . ?
C16 C17 C22 122.22(13) . . ?
C18 C17 C16 119.40(15) . . ?
C18 C17 C22 118.37(15) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.39(17) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.33(16) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.68(17) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C25 122.58(14) . . ?
C20 C21 C16 119.04(16) . . ?
C20 C21 C25 118.38(15) . . ?
C17 C22 H22 108.0 . . ?
C17 C22 C23 112.83(14) . . ?
C17 C22 C24 109.86(14) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C24 C22 C23 110.06(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C26 111.81(16) . . ?
C21 C25 C27 111.04(15) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 110.45(17) . . ?
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 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H01A C31 H01B 109.5 . . ?
H01A C31 H01C 109.5 . . ?
H01B C31 H01C 109.5 . . ?
C32 C31 H01A 109.5 . . ?
C32 C31 H01B 109.5 . . ?
C32 C31 H01C 109.5 . . ?
N3 C32 C31 120.85(15) . . ?
N3 C32 C33 124.23(14) . . ?
C33 C32 C31 114.92(14) . . ?
C32 C33 H32 115.2 . . ?
C34 C33 C32 129.58(14) . . ?
C34 C33 H32 115.2 . . ?
N4 C34 C33 124.02(14) . . ?
N4 C34 C35 120.26(14) . . ?
C33 C34 C35 115.73(14) . . ?
C34 C35 H01D 109.5 . . ?
C34 C35 H01E 109.5 . . ?
C34 C35 H01F 109.5 . . ?
H01D C35 H01E 109.5 . . ?
H01D C35 H01F 109.5 . . ?
H01E C35 H01F 109.5 . . ?
C37 C36 N3 118.64(14) . . ?
C41 C36 N3 120.99(14) . . ?
C41 C36 C37 120.36(15) . . ?
C36 C37 C42 121.83(15) . . ?
C38 C37 C36 118.28(16) . . ?
C38 C37 C42 119.86(16) . . ?
C37 C38 H36 119.2 . . ?
C39 C38 C37 121.70(17) . . ?
C39 C38 H36 119.2 . . ?
C38 C39 H37 120.2 . . ?
C38 C39 C40 119.66(17) . . ?
C40 C39 H37 120.2 . . ?
C39 C40 H38 119.4 . . ?
C39 C40 C41 121.15(17) . . ?
C41 C40 H38 119.4 . . ?
C36 C41 C45 122.97(15) . . ?
C40 C41 C36 118.83(16) . . ?
C40 C41 C45 118.20(15) . . ?
C37 C42 H41 107.5 . . ?
C37 C42 C43 111.03(15) . . ?
C37 C42 C44 112.86(17) . . ?
C43 C42 H41 107.5 . . ?
C43 C42 C44 110.31(15) . . ?
C44 C42 H41 107.5 . . ?
C42 C43 H42A 109.5 . . ?
C42 C43 H42B 109.5 . . ?
C42 C43 H42C 109.5 . . ?
H42A C43 H42B 109.5 . . ?
H42A C43 H42C 109.5 . . ?
H42B C43 H42C 109.5 . . ?
C42 C44 H43A 109.5 . . ?
C42 C44 H43B 109.5 . . ?
C42 C44 H43C 109.5 . . ?
H43A C44 H43B 109.5 . . ?
H43A C44 H43C 109.5 . . ?
H43B C44 H43C 109.5 . . ?
C41 C45 H44 108.1 . . ?
C41 C45 C46 112.46(16) . . ?
C41 C45 C47 109.66(15) . . ?
C46 C45 H44 108.1 . . ?
C47 C45 H44 108.1 . . ?
C47 C45 C46 110.31(16) . . ?
C45 C46 H45A 109.5 . . ?
C45 C46 H45B 109.5 . . ?
C45 C46 H45C 109.5 . . ?
H45A C46 H45B 109.5 . . ?
H45A C46 H45C 109.5 . . ?
H45B C46 H45C 109.5 . . ?
C45 C47 H46A 109.5 . . ?
C45 C47 H46B 109.5 . . ?
C45 C47 H46C 109.5 . . ?
H46A C47 H46B 109.5 . . ?
H46A C47 H46C 109.5 . . ?
H46B C47 H46C 109.5 . . ?
C49 C48 N4 119.19(14) . . ?
C53 C48 N4 120.68(14) . . ?
C53 C48 C49 120.06(14) . . ?
C48 C49 C54 122.10(14) . . ?
C50 C49 C48 118.54(17) . . ?
C50 C49 C54 119.32(16) . . ?
C49 C50 H51 119.2 . . ?
C51 C50 C49 121.61(18) . . ?
C51 C50 H51 119.2 . . ?
C50 C51 H50 120.3 . . ?
C52 C51 C50 119.32(17) . . ?
C52 C51 H50 120.3 . . ?
C51 C52 H49 119.1 . . ?
C51 C52 C53 121.76(18) . . ?
C53 C52 H49 119.1 . . ?
C48 C53 C57 122.49(15) . . ?
C52 C53 C48 118.66(16) . . ?
C52 C53 C57 118.83(16) . . ?
C49 C54 H56 108.0 . . ?
C49 C54 C55 113.92(17) . . ?
C49 C54 C56 110.35(18) . . ?
C55 C54 H56 108.0 . . ?
C55 C54 C56 108.33(18) . . ?
C56 C54 H56 108.0 . . ?
C54 C55 H58A 109.5 . . ?
C54 C55 H58B 109.5 . . ?
C54 C55 H58C 109.5 . . ?
H58A C55 H58B 109.5 . . ?
H58A C55 H58C 109.5 . . ?
H58B C55 H58C 109.5 . . ?
C54 C56 H57A 109.5 . . ?
C54 C56 H57B 109.5 . . ?
C54 C56 H57C 109.5 . . ?
H57A C56 H57B 109.5 . . ?
H57A C56 H57C 109.5 . . ?
H57B C56 H57C 109.5 . . ?
C53 C57 H53 108.6 . . ?
C53 C57 C59 111.84(17) . . ?
C53 C57 C58 109.5(2) . . ?
C59 C57 H53 108.6 . . ?
C59 C57 C58 109.4(2) . . ?
C58 C57 H53 108.6 . . ?
C57 C59 H55A 109.5 . . ?
C57 C59 H55B 109.5 . . ?
C57 C59 H55C 109.5 . . ?
H55A C59 H55B 109.5 . . ?
H55A C59 H55C 109.5 . . ?
H55B C59 H55C 109.5 . . ?
C57 C58 H54B 109.5 . . ?
C57 C58 H54A 109.5 . . ?
C57 C58 H54C 109.5 . . ?
H54B C58 H54A 109.5 . . ?
H54B C58 H54C 109.5 . . ?
H54A C58 H54C 109.5 . . ?
C61 C60 C65 120.0 . . ?
C61 C60 C66 118.9(4) . . ?
C65 C60 C66 120.8(4) . . ?
C60 C61 H64 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H64 120.0 . . ?
C61 C62 H63 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H63 120.0 . . ?
C62 C63 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H62 120.0 . . ?
C63 C64 H61 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H61 120.0 . . ?
C60 C65 H60 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H60 120.0 . . ?
C60 C66 H65A 109.5 . . ?
C60 C66 H65B 109.5 . . ?
C60 C66 H65C 109.5 . . ?
H65A C66 H65B 109.5 . . ?
H65A C66 H65C 109.5 . . ?
H65B C66 H65C 109.5 . . ?
C61A C60A C65A 120.0 . . ?
C61A C60A C66A 120.9(5) . . ?
C65A C60A C66A 118.8(5) . . ?
C60A C61A H64A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C62A C61A H64A 120.0 . . ?
C61A C62A H63A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C63A C62A H63A 120.0 . . ?
C62A C63A H62A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H62A 120.0 . . ?
C63A C64A H61A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C65A C64A H61A 120.0 . . ?
C60A C65A H60A 120.0 . . ?
C64A C65A C60A 120.0 . . ?
C64A C65A H60A 120.0 . . ?
C60A C66A H65D 109.5 . . ?
C60A C66A H65E 109.5 . . ?
C60A C66A H65F 109.5 . . ?
H65D C66A H65E 109.5 . . ?
H65D C66A H65F 109.5 . . ?
H65E C66A H65F 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
Si1 N1 C1 C2 -100.01(13) . . . . ?
Si1 N1 C1 C6 77.31(15) . . . . ?
Si2 N2 C16 C17 84.51(13) . . . . ?
Si2 N2 C16 C21 -93.18(14) . . . . ?
Al1 N1 C1 C2 68.70(17) . . . . ?
Al1 N1 C1 C6 -113.98(14) . . . . ?
Al1 N2 C16 C17 -99.22(13) . . . . ?
Al1 N2 C16 C21 83.09(14) . . . . ?
Mg1 Al1 N1 Si1 31.75(7) . . . . ?
Mg1 Al1 N1 C1 -136.85(11) . . . . ?
Mg1 Al1 N2 Si2 119.04(8) . . . . ?
Mg1 Al1 N2 C16 -56.23(11) . . . . ?
Mg1 N3 C32 C31 -167.53(12) . . . . ?
Mg1 N3 C32 C33 13.5(2) . . . . ?
Mg1 N3 C36 C37 -85.22(15) . . . . ?
Mg1 N3 C36 C41 93.65(15) . . . . ?
Mg1 N4 C34 C33 -20.7(2) . . . . ?
Mg1 N4 C34 C35 159.84(13) . . . . ?
Mg1 N4 C48 C49 97.25(14) . . . . ?
Mg1 N4 C48 C53 -79.76(16) . . . . ?
N1 Al1 N2 Si2 -58.60(11) . . . . ?
N1 Al1 N2 C16 126.13(9) . . . . ?
N1 C1 C2 C3 174.25(15) . . . . ?
N1 C1 C2 C7 -4.5(2) . . . . ?
N1 C1 C6 C5 -173.76(14) . . . . ?
N1 C1 C6 C10 6.7(2) . . . . ?
N2 Al1 N1 Si1 -150.17(6) . . . . ?
N2 Al1 N1 C1 41.22(13) . . . . ?
N2 C16 C17 C18 -175.16(13) . . . . ?
N2 C16 C17 C22 5.8(2) . . . . ?
N2 C16 C21 C20 176.13(14) . . . . ?
N2 C16 C21 C25 -3.3(2) . . . . ?
N3 C32 C33 C34 18.3(3) . . . . ?
N3 C36 C37 C38 179.47(14) . . . . ?
N3 C36 C37 C42 -2.6(2) . . . . ?
N3 C36 C41 C40 -177.83(14) . . . . ?
N3 C36 C41 C45 1.8(2) . . . . ?
N4 C48 C49 C50 -174.77(15) . . . . ?
N4 C48 C49 C54 7.6(2) . . . . ?
N4 C48 C53 C52 174.51(14) . . . . ?
N4 C48 C53 C57 -7.2(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C7 C8 -143.66(17) . . . . ?
C1 C2 C7 C9 93.0(2) . . . . ?
C1 C6 C10 C11 127.47(17) . . . . ?
C1 C6 C10 C12 -111.31(18) . . . . ?
C2 C1 C6 C5 3.6(2) . . . . ?
C2 C1 C6 C10 -175.95(14) . . . . ?
C2 C3 C4 C5 2.0(3) . . . . ?
C3 C2 C7 C8 37.6(2) . . . . ?
C3 C2 C7 C9 -85.8(2) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C4 C5 C6 C10 178.28(18) . . . . ?
C5 C6 C10 C11 -52.1(2) . . . . ?
C5 C6 C10 C12 69.2(2) . . . . ?
C6 C1 C2 C3 -3.2(2) . . . . ?
C6 C1 C2 C7 178.05(15) . . . . ?
C7 C2 C3 C4 179.22(19) . . . . ?
C13 Si1 N1 Al1 72.09(12) . . . . ?
C13 Si1 N1 C1 -117.77(13) . . . . ?
C14 Si1 N1 Al1 -46.62(11) . . . . ?
C14 Si1 N1 C1 123.52(12) . . . . ?
C15 Si1 N1 Al1 -163.41(8) . . . . ?
C15 Si1 N1 C1 6.73(13) . . . . ?
C16 C17 C18 C19 -1.6(2) . . . . ?
C16 C17 C22 C23 -126.50(17) . . . . ?
C16 C17 C22 C24 110.29(16) . . . . ?
C16 C21 C25 C26 116.74(18) . . . . ?
C16 C21 C25 C27 -119.41(16) . . . . ?
C17 C16 C21 C20 -1.6(2) . . . . ?
C17 C16 C21 C25 179.03(14) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C17 C22 C23 54.5(2) . . . . ?
C18 C17 C22 C24 -68.73(18) . . . . ?
C18 C19 C20 C21 1.5(3) . . . . ?
C19 C20 C21 C16 -0.5(3) . . . . ?
C19 C20 C21 C25 178.96(17) . . . . ?
C20 C21 C25 C26 -62.7(2) . . . . ?
C20 C21 C25 C27 61.2(2) . . . . ?
C21 C16 C17 C18 2.6(2) . . . . ?
C21 C16 C17 C22 -176.43(13) . . . . ?
C22 C17 C18 C19 177.44(16) . . . . ?
C28 Si2 N2 Al1 64.16(13) . . . . ?
C28 Si2 N2 C16 -120.60(12) . . . . ?
C29 Si2 N2 Al1 -57.66(13) . . . . ?
C29 Si2 N2 C16 117.58(12) . . . . ?
C30 Si2 N2 Al1 -176.07(10) . . . . ?
C30 Si2 N2 C16 -0.83(13) . . . . ?
C31 C32 C33 C34 -160.67(17) . . . . ?
C32 N3 C36 C37 99.82(16) . . . . ?
C32 N3 C36 C41 -81.31(18) . . . . ?
C32 C33 C34 N4 -14.0(3) . . . . ?
C32 C33 C34 C35 165.45(17) . . . . ?
C34 N4 C48 C49 -89.53(18) . . . . ?
C34 N4 C48 C53 93.47(17) . . . . ?
C36 N3 C32 C31 7.8(2) . . . . ?
C36 N3 C32 C33 -171.17(14) . . . . ?
C36 C37 C38 C39 -1.4(3) . . . . ?
C36 C37 C42 C43 -88.53(19) . . . . ?
C36 C37 C42 C44 147.02(16) . . . . ?
C36 C41 C45 C46 128.51(17) . . . . ?
C36 C41 C45 C47 -108.36(18) . . . . ?
C37 C36 C41 C40 1.0(2) . . . . ?
C37 C36 C41 C45 -179.33(15) . . . . ?
C37 C38 C39 C40 0.6(3) . . . . ?
C38 C37 C42 C43 89.4(2) . . . . ?
C38 C37 C42 C44 -35.1(2) . . . . ?
C38 C39 C40 C41 1.1(3) . . . . ?
C39 C40 C41 C36 -1.9(2) . . . . ?
C39 C40 C41 C45 178.46(16) . . . . ?
C40 C41 C45 C46 -51.8(2) . . . . ?
C40 C41 C45 C47 71.29(19) . . . . ?
C41 C36 C37 C38 0.6(2) . . . . ?
C41 C36 C37 C42 178.54(15) . . . . ?
C42 C37 C38 C39 -179.44(17) . . . . ?
C48 N4 C34 C33 165.61(15) . . . . ?
C48 N4 C34 C35 -13.9(2) . . . . ?
C48 C49 C50 C51 -0.3(3) . . . . ?
C48 C49 C54 C55 -139.22(18) . . . . ?
C48 C49 C54 C56 98.7(2) . . . . ?
C48 C53 C57 C59 119.06(18) . . . . ?
C48 C53 C57 C58 -119.4(2) . . . . ?
C49 C48 C53 C52 -2.5(2) . . . . ?
C49 C48 C53 C57 175.82(16) . . . . ?
C49 C50 C51 C52 -1.4(3) . . . . ?
C50 C49 C54 C55 43.2(2) . . . . ?
C50 C49 C54 C56 -78.9(2) . . . . ?
C50 C51 C52 C53 1.2(3) . . . . ?
C51 C52 C53 C48 0.7(3) . . . . ?
C51 C52 C53 C57 -177.63(19) . . . . ?
C52 C53 C57 C59 -62.7(2) . . . . ?
C52 C53 C57 C58 58.9(3) . . . . ?
C53 C48 C49 C50 2.3(2) . . . . ?
C53 C48 C49 C54 -175.38(15) . . . . ?
C54 C49 C50 C51 177.42(19) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C66 C60 C61 C62 -174.1(6) . . . . ?
C66 C60 C65 C64 174.0(6) . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C60A C65A C64A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C60A 0.0 . . . . ?
C65A C60A C61A C62A 0.0 . . . . ?
C66A C60A C61A C62A -174.0(6) . . . . ?
C66A C60A C65A C64A 174.1(6) . . . . ?

#===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_ajrm081
_database_code_depnum_ccdc_archive 'CCDC 2218548'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H76 Al K N2 Si2'
_chemical_formula_sum            'C42 H76 Al K N2 Si2'
_chemical_formula_weight         731.30
_chemical_absolute_configuration ad
_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'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.19442(16)
_cell_length_b                   14.99103(15)
_cell_length_c                   22.2823(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4407.38(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7955
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3780
_cell_measurement_theta_min      4.8890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.166
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15603
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.665
_diffrn_reflns_theta_min         3.554
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_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         0.766
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                8120
_reflns_number_total             8594
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 3359 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.038
_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)+(0.0652P)²+0.7506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          
;
The asymmetric unit comprises a monomer, which contributes 
to the formation of a 1-dimensional polymer along that propagates 
along the b-axis. H1 was located and refined without restraints.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C16(H16), C19(H19), C28(H28), C31(H31), C34(H34), C37(H37),
 C40(H40)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12B,H12A,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17C,H17A,H17B), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C)
;
_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 0.62846(6) 0.27640(4) 0.24857(3) 0.03472(17) Uani 1 1 d . . . . .
H1 H 0.640(3) 0.401(3) 0.3267(18) 0.031(9) Uiso 1 1 d . . . . .
Si1 Si 0.57808(6) 0.58473(5) 0.43009(3) 0.02234(16) Uani 1 1 d . . . . .
Si2 Si 0.93893(7) 0.42745(5) 0.41117(4) 0.02876(18) Uani 1 1 d . . . . .
Al1 Al 0.69172(7) 0.46064(5) 0.37427(4) 0.02049(17) Uani 1 1 d . . . . .
N1 N 0.64003(18) 0.57950(15) 0.36068(10) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.82756(19) 0.41490(16) 0.36841(10) 0.0242(5) Uani 1 1 d . . . . .
C1 C 0.6234(2) 0.63194(17) 0.30848(12) 0.0205(5) Uani 1 1 d . . . . .
C2 C 0.5547(2) 0.60345(18) 0.26282(12) 0.0229(5) Uani 1 1 d . . . . .
C3 C 0.5461(3) 0.6515(2) 0.20935(14) 0.0295(6) Uani 1 1 d . . . . .
H3 H 0.5024 0.6297 0.1788 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5993(3) 0.7302(2) 0.19927(14) 0.0322(7) Uani 1 1 d . . . . .
H4 H 0.5930 0.7619 0.1625 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6619(2) 0.7606(2) 0.24478(15) 0.0298(6) Uani 1 1 d . . . . .
H5 H 0.6977 0.8149 0.2391 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6744(2) 0.71452(19) 0.29887(13) 0.0253(6) Uani 1 1 d . . . . .
C7 C 0.7444(3) 0.7566(2) 0.34504(16) 0.0344(7) Uani 1 1 d . . . . .
H7 H 0.7558 0.7119 0.3776 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6931(4) 0.8404(3) 0.3739(2) 0.0553(11) Uani 1 1 d . . . . .
H8A H 0.6933 0.8897 0.3450 0.083 Uiso 1 1 calc R U . . .
H8B H 0.7307 0.8580 0.4099 0.083 Uiso 1 1 calc R U . . .
H8C H 0.6230 0.8260 0.3849 0.083 Uiso 1 1 calc R U . . .
C9 C 0.8459(3) 0.7819(4) 0.3201(2) 0.0615(14) Uani 1 1 d . . . . .
H9A H 0.8763 0.7302 0.3001 0.092 Uiso 1 1 calc R U . . .
H9B H 0.8902 0.8018 0.3527 0.092 Uiso 1 1 calc R U . . .
H9C H 0.8376 0.8304 0.2910 0.092 Uiso 1 1 calc R U . . .
C10 C 0.4893(2) 0.52001(19) 0.26766(13) 0.0259(6) Uani 1 1 d . . . . .
H10 H 0.5059 0.4895 0.3063 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5106(3) 0.4550(2) 0.21642(14) 0.0327(7) Uani 1 1 d . . . . .
H11A H 0.4772 0.3979 0.2247 0.049 Uiso 1 1 calc R U . . .
H11B H 0.5838 0.4456 0.2128 0.049 Uiso 1 1 calc R U . . .
H11C H 0.4843 0.4797 0.1788 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3757(3) 0.5421(2) 0.26772(15) 0.0338(7) Uani 1 1 d . . . . .
H12B H 0.3619 0.5877 0.2981 0.051 Uiso 1 1 calc R U . . .
H12A H 0.3369 0.4881 0.2770 0.051 Uiso 1 1 calc R U . . .
H12C H 0.3559 0.5645 0.2281 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6013(2) 0.4645(2) 0.44965(13) 0.0268(6) Uani 1 1 d . . . . .
C14 C 0.6278(3) 0.4419(2) 0.51482(14) 0.0368(7) Uani 1 1 d . . . . .
H14A H 0.6868 0.4769 0.5274 0.055 Uiso 1 1 calc R U . . .
H14B H 0.6436 0.3782 0.5180 0.055 Uiso 1 1 calc R U . . .
H14C H 0.5701 0.4560 0.5408 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5089(3) 0.4051(2) 0.43304(15) 0.0334(7) Uani 1 1 d . . . . .
H15A H 0.4528 0.4177 0.4606 0.050 Uiso 1 1 calc R U . . .
H15B H 0.5279 0.3421 0.4362 0.050 Uiso 1 1 calc R U . . .
H15C H 0.4876 0.4181 0.3918 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4391(3) 0.6144(2) 0.42018(14) 0.0314(6) Uani 1 1 d . . . . .
H16 H 0.4128 0.5729 0.3887 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4216(3) 0.7089(3) 0.39553(17) 0.0418(8) Uani 1 1 d . . . . .
H17C H 0.4649 0.7185 0.3604 0.063 Uiso 1 1 calc R U . . .
H17A H 0.4383 0.7528 0.4266 0.063 Uiso 1 1 calc R U . . .
H17B H 0.3503 0.7156 0.3839 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3723(3) 0.5987(3) 0.47577(19) 0.0502(10) Uani 1 1 d . . . . .
H18A H 0.3883 0.5403 0.4933 0.075 Uiso 1 1 calc R U . . .
H18B H 0.3008 0.6001 0.4640 0.075 Uiso 1 1 calc R U . . .
H18C H 0.3853 0.6455 0.5055 0.075 Uiso 1 1 calc R U . . .
C19 C 0.6350(3) 0.6696(2) 0.48428(15) 0.0342(7) Uani 1 1 d . . . . .
H19 H 0.6304 0.7290 0.4639 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5790(5) 0.6791(4) 0.5439(2) 0.0678(15) Uani 1 1 d . . . . .
H20A H 0.5092 0.6984 0.5364 0.102 Uiso 1 1 calc R U . . .
H20B H 0.6135 0.7235 0.5689 0.102 Uiso 1 1 calc R U . . .
H20C H 0.5784 0.6215 0.5647 0.102 Uiso 1 1 calc R U . . .
C21 C 0.7466(4) 0.6548(3) 0.4984(2) 0.0509(10) Uani 1 1 d . . . . .
H21A H 0.7530 0.6104 0.5305 0.076 Uiso 1 1 calc R U . . .
H21B H 0.7772 0.7111 0.5114 0.076 Uiso 1 1 calc R U . . .
H21C H 0.7815 0.6332 0.4624 0.076 Uiso 1 1 calc R U . . .
C22 C 0.8373(2) 0.3564(2) 0.31802(13) 0.0252(6) Uani 1 1 d . . . . .
C23 C 0.8268(2) 0.2619(2) 0.32531(15) 0.0296(6) Uani 1 1 d . . . . .
C24 C 0.8390(3) 0.2063(2) 0.27580(18) 0.0399(8) Uani 1 1 d . . . . .
H24 H 0.8348 0.1435 0.2812 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8570(3) 0.2396(3) 0.21904(18) 0.0477(10) Uani 1 1 d . . . . .
H25 H 0.8643 0.2003 0.1859 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8642(3) 0.3305(3) 0.21109(16) 0.0433(9) Uani 1 1 d . . . . .
H26 H 0.8745 0.3534 0.1718 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8567(3) 0.3898(2) 0.25920(14) 0.0320(7) Uani 1 1 d . . . . .
C28 C 0.8723(3) 0.4883(2) 0.24634(15) 0.0353(7) Uani 1 1 d . . . . .
H28 H 0.8680 0.5213 0.2852 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7921(3) 0.5262(3) 0.20409(17) 0.0450(9) Uani 1 1 d . . . . .
H29A H 0.7948 0.4946 0.1656 0.067 Uiso 1 1 calc R U . . .
H29B H 0.8051 0.5898 0.1975 0.067 Uiso 1 1 calc R U . . .
H29C H 0.7248 0.5186 0.2220 0.067 Uiso 1 1 calc R U . . .
C30 C 0.9775(3) 0.5056(3) 0.2192(2) 0.0526(11) Uani 1 1 d . . . . .
H30A H 1.0294 0.4777 0.2444 0.079 Uiso 1 1 calc R U . . .
H30B H 0.9897 0.5700 0.2170 0.079 Uiso 1 1 calc R U . . .
H30C H 0.9805 0.4800 0.1787 0.079 Uiso 1 1 calc R U . . .
C31 C 0.7985(3) 0.2201(2) 0.38498(15) 0.0358(7) Uani 1 1 d . . . . .
H31 H 0.8158 0.2637 0.4174 0.043 Uiso 1 1 calc R U . . .
C32 C 0.6854(3) 0.2028(2) 0.38771(16) 0.0417(8) Uani 1 1 d . . . . .
H32A H 0.6670 0.1581 0.3575 0.063 Uiso 1 1 calc R U . . .
H32B H 0.6486 0.2584 0.3797 0.063 Uiso 1 1 calc R U . . .
H32C H 0.6673 0.1807 0.4277 0.063 Uiso 1 1 calc R U . . .
C33 C 0.8551(4) 0.1327(3) 0.3982(2) 0.0589(12) Uani 1 1 d . . . . .
H33A H 0.8419 0.1144 0.4397 0.088 Uiso 1 1 calc R U . . .
H33B H 0.9280 0.1418 0.3926 0.088 Uiso 1 1 calc R U . . .
H33C H 0.8313 0.0861 0.3707 0.088 Uiso 1 1 calc R U . . .
C34 C 1.0125(3) 0.5292(3) 0.3844(2) 0.0452(9) Uani 1 1 d . . . . .
H34 H 1.0212 0.5208 0.3402 0.054 Uiso 1 1 calc R U . . .
C35 C 0.9530(3) 0.6137(3) 0.3912(2) 0.0553(11) Uani 1 1 d . . . . .
H35A H 0.8901 0.6093 0.3680 0.083 Uiso 1 1 calc R U . . .
H35B H 0.9932 0.6641 0.3764 0.083 Uiso 1 1 calc R U . . .
H35C H 0.9367 0.6231 0.4337 0.083 Uiso 1 1 calc R U . . .
C36 C 1.1201(3) 0.5426(3) 0.4093(2) 0.0579(12) Uani 1 1 d . . . . .
H36A H 1.1184 0.5394 0.4533 0.087 Uiso 1 1 calc R U . . .
H36B H 1.1457 0.6012 0.3969 0.087 Uiso 1 1 calc R U . . .
H36C H 1.1648 0.4959 0.3937 0.087 Uiso 1 1 calc R U . . .
C37 C 0.8980(3) 0.4393(3) 0.49235(15) 0.0401(8) Uani 1 1 d . . . . .
H37 H 0.8345 0.4756 0.4908 0.048 Uiso 1 1 calc R U . . .
C38 C 0.9697(4) 0.4917(4) 0.5344(2) 0.0664(14) Uani 1 1 d . . . . .
H38A H 1.0333 0.4586 0.5392 0.100 Uiso 1 1 calc R U . . .
H38B H 0.9374 0.4991 0.5737 0.100 Uiso 1 1 calc R U . . .
H38C H 0.9838 0.5504 0.5170 0.100 Uiso 1 1 calc R U . . .
C39 C 0.8669(4) 0.3519(3) 0.52244(18) 0.0542(11) Uani 1 1 d . . . . .
H39A H 0.8110 0.3247 0.4999 0.081 Uiso 1 1 calc R U . . .
H39B H 0.8449 0.3638 0.5637 0.081 Uiso 1 1 calc R U . . .
H39C H 0.9248 0.3109 0.5230 0.081 Uiso 1 1 calc R U . . .
C40 C 1.0294(3) 0.3298(3) 0.40069(18) 0.0414(8) Uani 1 1 d . . . . .
H40 H 0.9871 0.2747 0.4036 0.050 Uiso 1 1 calc R U . . .
C41 C 1.1090(4) 0.3226(3) 0.4510(2) 0.0533(11) Uani 1 1 d . . . . .
H41A H 1.1505 0.3768 0.4516 0.080 Uiso 1 1 calc R U . . .
H41B H 1.1524 0.2707 0.4437 0.080 Uiso 1 1 calc R U . . .
H41C H 1.0746 0.3158 0.4897 0.080 Uiso 1 1 calc R U . . .
C42 C 1.0835(3) 0.3248(4) 0.3400(2) 0.0601(12) Uani 1 1 d . . . . .
H42A H 1.0338 0.3126 0.3084 0.090 Uiso 1 1 calc R U . . .
H42B H 1.1339 0.2768 0.3410 0.090 Uiso 1 1 calc R U . . .
H42C H 1.1173 0.3817 0.3319 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 H1 2.56(4) . ?
K1 C3 3.113(3) 4_645 ?
K1 C4 3.296(4) 4_645 ?
K1 C22 3.380(3) . ?
K1 C23 3.134(3) . ?
K1 C24 3.032(4) . ?
K1 C25 3.135(4) . ?
K1 C26 3.321(4) . ?
K1 C27 3.466(3) . ?
Si1 N1 1.751(2) . ?
Si1 C13 1.879(3) . ?
Si1 C16 1.900(4) . ?
Si1 C19 1.909(3) . ?
Si2 N2 1.761(3) . ?
Si2 C34 1.904(4) . ?
Si2 C37 1.896(4) . ?
Si2 C40 1.904(4) . ?
Al1 H1 1.54(4) . ?
Al1 N1 1.932(2) . ?
Al1 N2 1.923(3) . ?
Al1 C13 2.061(3) . ?
N1 C1 1.421(3) . ?
N2 C22 1.430(4) . ?
C1 C2 1.428(4) . ?
C1 C6 1.426(4) . ?
C2 C3 1.397(4) . ?
C2 C10 1.524(4) . ?
C3 K1 3.113(3) 4_655 ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C4 K1 3.296(4) 4_655 ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(4) . ?
C6 C7 1.519(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.565(6) . ?
C7 C9 1.499(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.528(4) . ?
C10 C12 1.534(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 K1 3.532(4) 4_655 ?
C12 H12B 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.532(4) . ?
C13 C15 1.555(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.538(5) . ?
C16 C18 1.538(5) . ?
C17 K1 3.431(4) 4_655 ?
C17 H17C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.527(5) . ?
C19 C21 1.522(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.433(4) . ?
C22 C27 1.426(4) . ?
C23 C24 1.392(5) . ?
C23 C31 1.516(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(5) . ?
C27 C28 1.519(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.527(5) . ?
C28 C30 1.536(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.516(6) . ?
C31 C33 1.537(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.499(6) . ?
C34 C36 1.538(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.546(6) . ?
C37 C39 1.529(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.539(5) . ?
C40 C42 1.530(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C3 K1 H1 106.1(9) 4_645 . ?
C3 K1 C4 24.85(8) 4_645 4_645 ?
C3 K1 C22 132.75(8) 4_645 . ?
C3 K1 C23 114.33(9) 4_645 . ?
C3 K1 C25 132.00(11) 4_645 . ?
C3 K1 C26 156.29(10) 4_645 . ?
C3 K1 C27 156.53(8) 4_645 . ?
C4 K1 H1 88.1(9) 4_645 . ?
C4 K1 C22 131.03(8) 4_645 . ?
C4 K1 C26 173.73(8) 4_645 . ?
C4 K1 C27 150.60(8) 4_645 . ?
C22 K1 H1 51.9(9) . . ?
C22 K1 C27 24.00(7) . . ?
C23 K1 H1 68.4(9) . . ?
C23 K1 C4 123.68(9) . 4_645 ?
C23 K1 C22 25.05(7) . . ?
C23 K1 C25 45.50(10) . . ?
C23 K1 C26 51.09(10) . . ?
C23 K1 C27 43.20(8) . . ?
C24 K1 H1 93.8(9) . . ?
C24 K1 C3 114.16(10) . 4_645 ?
C24 K1 C4 133.80(10) . 4_645 ?
C24 K1 C22 44.32(8) . . ?
C24 K1 C23 26.03(8) . . ?
C24 K1 C25 25.80(12) . . ?
C24 K1 C26 43.67(11) . . ?
C24 K1 C27 50.22(9) . . ?
C25 K1 H1 102.5(9) . . ?
C25 K1 C4 156.07(11) . 4_645 ?
C25 K1 C22 51.29(9) . . ?
C25 K1 C26 24.41(11) . . ?
C25 K1 C27 42.69(9) . . ?
C26 K1 H1 86.5(9) . . ?
C26 K1 C22 42.70(8) . . ?
C26 K1 C27 23.62(8) . . ?
C27 K1 H1 63.0(9) . . ?
N1 Si1 C13 94.92(12) . . ?
N1 Si1 C16 111.00(13) . . ?
N1 Si1 C19 113.88(14) . . ?
C13 Si1 C16 114.12(15) . . ?
C13 Si1 C19 115.37(14) . . ?
C16 Si1 C19 107.32(15) . . ?
N2 Si2 C34 109.97(14) . . ?
N2 Si2 C37 106.75(15) . . ?
N2 Si2 C40 112.02(15) . . ?
C34 Si2 C40 104.94(19) . . ?
C37 Si2 C34 111.66(19) . . ?
C37 Si2 C40 111.59(17) . . ?
N1 Al1 H1 105.3(14) . . ?
N1 Al1 C13 84.10(11) . . ?
N2 Al1 H1 99.5(15) . . ?
N2 Al1 N1 130.33(11) . . ?
N2 Al1 C13 127.21(12) . . ?
C13 Al1 H1 108.5(15) . . ?
Si1 N1 Al1 93.88(11) . . ?
C1 N1 Si1 128.76(19) . . ?
C1 N1 Al1 133.88(18) . . ?
Si2 N2 Al1 134.64(14) . . ?
C22 N2 Si2 114.5(2) . . ?
C22 N2 Al1 110.80(19) . . ?
N1 C1 C2 121.1(2) . . ?
N1 C1 C6 122.0(2) . . ?
C6 C1 C2 116.9(2) . . ?
C1 C2 C10 123.7(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C10 116.0(3) . . ?
K1 C3 H3 88.5 4_655 . ?
C2 C3 K1 96.5(2) . 4_655 ?
C2 C3 H3 118.8 . . ?
C4 C3 K1 85.0(2) . 4_655 ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
K1 C4 H4 96.8 4_655 . ?
C3 C4 K1 70.2(2) . 4_655 ?
C3 C4 H4 121.2 . . ?
C5 C4 K1 102.5(2) . 4_655 ?
C5 C4 C3 117.5(3) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C7 123.1(3) . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 116.8(3) . . ?
C6 C7 H7 107.8 . . ?
C6 C7 C8 110.4(3) . . ?
C8 C7 H7 107.8 . . ?
C9 C7 C6 113.4(3) . . ?
C9 C7 H7 107.8 . . ?
C9 C7 C8 109.6(4) . . ?
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 . . ?
C2 C10 H10 108.2 . . ?
C2 C10 C11 111.5(3) . . ?
C2 C10 C12 112.1(3) . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C12 108.5(3) . . ?
C12 C10 H10 108.2 . . ?
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 . . ?
K1 C12 H12B 51.2 4_655 . ?
K1 C12 H12A 146.6 4_655 . ?
K1 C12 H12C 64.1 4_655 . ?
C10 C12 K1 103.28(18) . 4_655 ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12B C12 H12A 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
Si1 C13 Al1 86.13(12) . . ?
C14 C13 Si1 118.0(2) . . ?
C14 C13 Al1 129.3(2) . . ?
C14 C13 C15 106.1(3) . . ?
C15 C13 Si1 111.5(2) . . ?
C15 C13 Al1 104.11(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16 105.7 . . ?
C17 C16 Si1 113.7(3) . . ?
C17 C16 H16 105.7 . . ?
C17 C16 C18 110.1(3) . . ?
C18 C16 Si1 115.0(3) . . ?
C18 C16 H16 105.7 . . ?
K1 C17 H17C 47.3 4_655 . ?
K1 C17 H17A 120.4 4_655 . ?
K1 C17 H17B 62.5 4_655 . ?
C16 C17 K1 129.4(2) . 4_655 ?
C16 C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17C C17 H17A 109.5 . . ?
H17C C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19 106.4 . . ?
C20 C19 Si1 115.0(3) . . ?
C20 C19 H19 106.4 . . ?
C21 C19 Si1 114.5(3) . . ?
C21 C19 H19 106.4 . . ?
C21 C19 C20 107.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 K1 120.27(19) . . ?
N2 C22 C23 120.6(3) . . ?
C23 C22 K1 67.83(17) . . ?
C27 C22 K1 81.40(18) . . ?
C27 C22 N2 121.5(3) . . ?
C27 C22 C23 117.9(3) . . ?
C22 C23 K1 87.12(18) . . ?
C22 C23 C31 122.1(3) . . ?
C24 C23 K1 72.9(2) . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 C31 118.4(3) . . ?
C31 C23 K1 107.5(2) . . ?
K1 C24 H24 108.4 . . ?
C23 C24 K1 81.1(2) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 K1 81.3(2) . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.0 . . ?
K1 C25 H25 111.7 . . ?
C24 C25 K1 72.9(2) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 K1 85.4(3) . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
K1 C26 H26 117.0 . . ?
C25 C26 K1 70.2(2) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(4) . . ?
C27 C26 K1 84.0(2) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 K1 74.60(18) . . ?
C22 C27 C28 122.6(3) . . ?
C26 C27 K1 72.3(2) . . ?
C26 C27 C22 119.7(3) . . ?
C26 C27 C28 117.7(3) . . ?
C28 C27 K1 125.6(2) . . ?
C27 C28 H28 108.1 . . ?
C27 C28 C29 112.6(3) . . ?
C27 C28 C30 111.1(3) . . ?
C29 C28 H28 108.1 . . ?
C29 C28 C30 108.7(3) . . ?
C30 C28 H28 108.1 . . ?
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 . . ?
C23 C31 H31 107.9 . . ?
C23 C31 C32 110.4(3) . . ?
C23 C31 C33 113.6(3) . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C33 108.9(3) . . ?
C33 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34 105.4 . . ?
C35 C34 Si2 112.2(3) . . ?
C35 C34 H34 105.4 . . ?
C35 C34 C36 109.7(4) . . ?
C36 C34 Si2 117.6(3) . . ?
C36 C34 H34 105.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37 104.9 . . ?
C38 C37 Si2 116.8(3) . . ?
C38 C37 H37 104.9 . . ?
C39 C37 Si2 114.5(3) . . ?
C39 C37 H37 104.9 . . ?
C39 C37 C38 109.5(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40 106.1 . . ?
C41 C40 Si2 113.1(3) . . ?
C41 C40 H40 106.1 . . ?
C42 C40 Si2 116.0(3) . . ?
C42 C40 H40 106.1 . . ?
C42 C40 C41 108.8(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 C3 C4 C5 94.1(3) 4_655 . . . ?
K1 C4 C5 C6 75.3(3) 4_655 . . . ?
K1 C22 C23 C24 68.5(3) . . . . ?
K1 C22 C23 C31 -108.9(3) . . . . ?
K1 C22 C27 C26 -58.7(3) . . . . ?
K1 C22 C27 C28 122.7(3) . . . . ?
K1 C23 C24 C25 73.8(4) . . . . ?
K1 C23 C31 C32 -1.8(3) . . . . ?
K1 C23 C31 C33 120.9(3) . . . . ?
K1 C24 C25 C26 74.4(4) . . . . ?
K1 C25 C26 C27 69.4(4) . . . . ?
K1 C26 C27 C22 59.9(3) . . . . ?
K1 C26 C27 C28 -121.5(3) . . . . ?
K1 C27 C28 C29 -24.0(4) . . . . ?
K1 C27 C28 C30 -146.2(2) . . . . ?
Si1 N1 C1 C2 -92.0(3) . . . . ?
Si1 N1 C1 C6 88.5(3) . . . . ?
Si1 C16 C17 K1 98.8(3) . . . 4_655 ?
Si2 N2 C22 K1 164.27(11) . . . . ?
Si2 N2 C22 C23 83.6(3) . . . . ?
Si2 N2 C22 C27 -96.8(3) . . . . ?
Al1 N1 C1 C2 61.2(4) . . . . ?
Al1 N1 C1 C6 -118.3(3) . . . . ?
Al1 N2 C22 K1 -14.7(2) . . . . ?
Al1 N2 C22 C23 -95.3(3) . . . . ?
Al1 N2 C22 C27 84.2(3) . . . . ?
N1 Si1 C13 Al1 7.53(12) . . . . ?
N1 Si1 C13 C14 140.7(3) . . . . ?
N1 Si1 C13 C15 -96.1(2) . . . . ?
N1 Si1 C16 C17 -65.9(3) . . . . ?
N1 Si1 C16 C18 165.8(3) . . . . ?
N1 C1 C2 C3 -174.1(3) . . . . ?
N1 C1 C2 C10 4.4(4) . . . . ?
N1 C1 C6 C5 175.0(3) . . . . ?
N1 C1 C6 C7 -4.6(4) . . . . ?
N2 Si2 C37 C38 -153.2(3) . . . . ?
N2 Si2 C37 C39 76.9(3) . . . . ?
N2 C22 C23 K1 113.0(3) . . . . ?
N2 C22 C23 C24 -178.5(3) . . . . ?
N2 C22 C23 C31 4.1(5) . . . . ?
N2 C22 C27 K1 -120.3(3) . . . . ?
N2 C22 C27 C26 -179.1(3) . . . . ?
N2 C22 C27 C28 2.4(5) . . . . ?
C1 C2 C3 K1 -91.2(3) . . . 4_655 ?
C1 C2 C3 C4 -3.1(5) . . . . ?
C1 C2 C10 C11 -121.4(3) . . . . ?
C1 C2 C10 C12 116.7(3) . . . . ?
C1 C6 C7 C8 -107.8(4) . . . . ?
C1 C6 C7 C9 128.8(4) . . . . ?
C2 C1 C6 C5 -4.5(4) . . . . ?
C2 C1 C6 C7 175.9(3) . . . . ?
C2 C3 C4 K1 -94.5(3) . . . 4_655 ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C2 C10 C12 K1 1.7(3) . . . 4_655 ?
C3 C2 C10 C11 57.1(4) . . . . ?
C3 C2 C10 C12 -64.8(4) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C4 C5 C6 C7 -179.2(3) . . . . ?
C5 C6 C7 C8 72.6(4) . . . . ?
C5 C6 C7 C9 -50.8(4) . . . . ?
C6 C1 C2 C3 5.4(4) . . . . ?
C6 C1 C2 C10 -176.1(3) . . . . ?
C10 C2 C3 K1 90.2(2) . . . 4_655 ?
C10 C2 C3 C4 178.4(3) . . . . ?
C11 C10 C12 K1 -121.9(2) . . . 4_655 ?
C13 Si1 N1 Al1 -8.04(13) . . . . ?
C13 Si1 N1 C1 152.9(2) . . . . ?
C13 Si1 C16 C17 -171.8(2) . . . . ?
C13 Si1 C16 C18 60.0(3) . . . . ?
C16 Si1 N1 Al1 -126.23(13) . . . . ?
C16 Si1 N1 C1 34.8(3) . . . . ?
C16 Si1 C13 Al1 123.17(13) . . . . ?
C16 Si1 C13 C14 -103.7(3) . . . . ?
C16 Si1 C13 C15 19.5(2) . . . . ?
C18 C16 C17 K1 -130.5(3) . . . 4_655 ?
C19 Si1 N1 Al1 112.53(14) . . . . ?
C19 Si1 N1 C1 -86.5(3) . . . . ?
C19 Si1 C13 Al1 -111.85(15) . . . . ?
C19 Si1 C13 C14 21.3(3) . . . . ?
C19 Si1 C13 C15 144.5(2) . . . . ?
C19 Si1 C16 C17 59.1(3) . . . . ?
C19 Si1 C16 C18 -69.1(3) . . . . ?
C22 C23 C24 K1 -76.5(3) . . . . ?
C22 C23 C24 C25 -2.6(5) . . . . ?
C22 C23 C31 C32 96.0(4) . . . . ?
C22 C23 C31 C33 -141.3(3) . . . . ?
C22 C27 C28 C29 -118.0(4) . . . . ?
C22 C27 C28 C30 119.7(4) . . . . ?
C23 C22 C27 K1 59.2(3) . . . . ?
C23 C22 C27 C26 0.5(5) . . . . ?
C23 C22 C27 C28 -178.1(3) . . . . ?
C23 C24 C25 K1 -73.7(3) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C24 C23 C31 C32 -81.4(4) . . . . ?
C24 C23 C31 C33 41.3(5) . . . . ?
C24 C25 C26 K1 -67.5(4) . . . . ?
C24 C25 C26 C27 1.9(7) . . . . ?
C25 C26 C27 K1 -62.3(4) . . . . ?
C25 C26 C27 C22 -2.4(6) . . . . ?
C25 C26 C27 C28 176.2(4) . . . . ?
C26 C27 C28 C29 63.4(4) . . . . ?
C26 C27 C28 C30 -58.9(4) . . . . ?
C27 C22 C23 K1 -66.5(3) . . . . ?
C27 C22 C23 C24 2.0(5) . . . . ?
C27 C22 C23 C31 -175.4(3) . . . . ?
C31 C23 C24 K1 101.0(3) . . . . ?
C31 C23 C24 C25 174.9(4) . . . . ?
C34 Si2 N2 Al1 -87.5(2) . . . . ?
C34 Si2 N2 C22 93.9(3) . . . . ?
C34 Si2 C37 C38 -33.0(4) . . . . ?
C34 Si2 C37 C39 -162.9(3) . . . . ?
C37 Si2 N2 Al1 33.8(2) . . . . ?
C37 Si2 N2 C22 -144.8(2) . . . . ?
C40 Si2 N2 Al1 156.2(2) . . . . ?
C40 Si2 N2 C22 -22.4(3) . . . . ?
C40 Si2 C37 C38 84.1(4) . . . . ?
C40 Si2 C37 C39 -45.8(3) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ajrm242
_database_code_depnum_ccdc_archive 'CCDC 2218549'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C60 H104 Al2 K2 N4 Si4)'
_chemical_formula_sum            'C36 H58 Al K N2 Si2'
_chemical_formula_weight         641.10
_chemical_absolute_configuration unk
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   22.1102(5)
_cell_length_b                   33.7684(8)
_cell_length_c                   10.7300(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8011.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21200
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.3320
_cell_measurement_theta_min      3.5940
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.068
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.976
_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       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            86594
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         3.304
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.976
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                13016
_reflns_number_total             14148
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         14148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.073
_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)+(0.0811P)²+3.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1595
_refine_special_details          
;
Two independent dimer halves constitute the asymmetric unit along 
with some benzene solvent. The latter was disordered and while it 
could be modelled to take account of same, this introduced some 390 
restraints. However, the sample quality was not optimal in this case 
and, hence, the solvent was ultimately addressed using the 
solvent-mask algorithm available in Olex2 with an allowance being 
made for eight molecules of benzene per unit cell, in the formula 
as presented. The aforementioned sample deficiencies are evidenced 
by the higher than desirable merging R-factor, the need to truncate 
the data at a resolution of 0.84 Å due to diffraction fall-off, 
the tenuous value of the Flack parameter and the suggestion of 
66 systematic absence violations. These putative violations are 
weak and a facet of some streaking of the diffraction maxima observed.
Overall, this single crystal determination provides unambiguous 
proof of the identity of this material, but the metrics will not 
be scrutinised, herein, in great detail beyond this characterisation.  

 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.59(7)
 0.41(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C7A(H7A), C10A(H10A), C25A(H25A),
 C28A(H28A)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23), C3A(H3A), C4A(H4A),
 C5A(H5A), C21A(H21A), C22A(H22A), C23A(H23A)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F), C13A(H13D,
 H13E,H13F), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C26A(H26D,H26E,H26F), C27A(H27D,
 H27E,H27F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F)
;
_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 0.40586(4) 0.50100(3) 0.34676(9) 0.0308(2) Uani 1 1 d . . . . .
Si1 Si 0.43575(6) 0.66881(4) 0.22357(14) 0.0352(3) Uani 1 1 d . . . . .
Si2 Si 0.57515(6) 0.66175(4) 0.52157(14) 0.0375(3) Uani 1 1 d . . . . .
Al1 Al 0.50313(5) 0.58903(4) 0.35988(11) 0.0247(3) Uani 1 1 d . . . . .
N1 N 0.44225(14) 0.62088(10) 0.2811(4) 0.0265(8) Uani 1 1 d . . . . .
N2 N 0.56720(15) 0.61703(10) 0.4416(4) 0.0272(8) Uani 1 1 d . . . . .
C1 C 0.38951(17) 0.59611(12) 0.2620(4) 0.0221(9) Uani 1 1 d . . . . .
C2 C 0.34680(18) 0.59198(12) 0.3591(5) 0.0265(9) Uani 1 1 d . . . . .
C3 C 0.29690(19) 0.56583(14) 0.3391(5) 0.0343(11) Uani 1 1 d . . . . .
H3 H 0.2676 0.5627 0.4030 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2903(2) 0.54507(14) 0.2300(5) 0.0364(11) Uani 1 1 d . . . . .
H4 H 0.2572 0.5275 0.2193 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3321(2) 0.55002(13) 0.1362(4) 0.0320(10) Uani 1 1 d . . . . .
H5 H 0.3270 0.5360 0.0602 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3817(2) 0.57503(13) 0.1497(5) 0.0307(10) Uani 1 1 d . . . . .
C7 C 0.3501(2) 0.61502(15) 0.4781(4) 0.0351(11) Uani 1 1 d . . . . .
H7 H 0.3851 0.6336 0.4701 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2940(3) 0.6404(2) 0.4983(7) 0.0684(19) Uani 1 1 d . . . . .
H8A H 0.2899 0.6592 0.4293 0.103 Uiso 1 1 calc R U . . .
H8B H 0.2979 0.6549 0.5769 0.103 Uiso 1 1 calc R U . . .
H8C H 0.2582 0.6233 0.5016 0.103 Uiso 1 1 calc R U . . .
C9 C 0.3627(3) 0.5891(2) 0.5892(6) 0.077(2) Uani 1 1 d . . . . .
H9A H 0.3343 0.5668 0.5898 0.115 Uiso 1 1 calc R U . . .
H9B H 0.3577 0.6046 0.6658 0.115 Uiso 1 1 calc R U . . .
H9C H 0.4042 0.5790 0.5844 0.115 Uiso 1 1 calc R U . . .
C10 C 0.4255(2) 0.57895(15) 0.0415(5) 0.0414(12) Uani 1 1 d . . . . .
H10 H 0.4521 0.6024 0.0578 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3928(3) 0.58559(19) -0.0875(5) 0.0604(17) Uani 1 1 d . . . . .
H11A H 0.4210 0.5978 -0.1465 0.091 Uiso 1 1 calc R U . . .
H11B H 0.3579 0.6031 -0.0756 0.091 Uiso 1 1 calc R U . . .
H11C H 0.3790 0.5601 -0.1204 0.091 Uiso 1 1 calc R U . . .
C12 C 0.4657(2) 0.54226(17) 0.0327(5) 0.0485(13) Uani 1 1 d . . . . .
H12A H 0.4405 0.5188 0.0184 0.073 Uiso 1 1 calc R U . . .
H12B H 0.4883 0.5390 0.1106 0.073 Uiso 1 1 calc R U . . .
H12C H 0.4941 0.5454 -0.0367 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4248(3) 0.70679(14) 0.3501(6) 0.0516(15) Uani 1 1 d . . . . .
H13A H 0.3849 0.7031 0.3885 0.077 Uiso 1 1 calc R U . . .
H13B H 0.4274 0.7334 0.3142 0.077 Uiso 1 1 calc R U . . .
H13C H 0.4563 0.7036 0.4135 0.077 Uiso 1 1 calc R U . . .
C14 C 0.3680(3) 0.67446(16) 0.1236(6) 0.0532(15) Uani 1 1 d . . . . .
H14A H 0.3730 0.6586 0.0478 0.080 Uiso 1 1 calc R U . . .
H14B H 0.3630 0.7024 0.1011 0.080 Uiso 1 1 calc R U . . .
H14C H 0.3322 0.6654 0.1691 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5038(3) 0.68101(16) 0.1250(6) 0.0515(14) Uani 1 1 d . . . . .
H15A H 0.5396 0.6679 0.1595 0.077 Uiso 1 1 calc R U . . .
H15B H 0.5102 0.7097 0.1246 0.077 Uiso 1 1 calc R U . . .
H15C H 0.4970 0.6718 0.0395 0.077 Uiso 1 1 calc R U . . .
C16 C 0.5088(3) 0.67020(19) 0.6285(6) 0.0598(16) Uani 1 1 d . . . . .
H16A H 0.4712 0.6642 0.5841 0.090 Uiso 1 1 calc R U . . .
H16B H 0.5083 0.6979 0.6556 0.090 Uiso 1 1 calc R U . . .
H16C H 0.5124 0.6529 0.7015 0.090 Uiso 1 1 calc R U . . .
C17 C 0.5836(3) 0.70592(15) 0.4193(7) 0.0648(19) Uani 1 1 d . . . . .
H17A H 0.6208 0.7035 0.3702 0.097 Uiso 1 1 calc R U . . .
H17B H 0.5857 0.7298 0.4708 0.097 Uiso 1 1 calc R U . . .
H17C H 0.5488 0.7077 0.3631 0.097 Uiso 1 1 calc R U . . .
C18 C 0.6449(2) 0.66248(15) 0.6201(6) 0.0514(15) Uani 1 1 d . . . . .
H18A H 0.6427 0.6412 0.6821 0.077 Uiso 1 1 calc R U . . .
H18B H 0.6480 0.6881 0.6627 0.077 Uiso 1 1 calc R U . . .
H18C H 0.6805 0.6586 0.5672 0.077 Uiso 1 1 calc R U . . .
C19 C 0.61975(18) 0.59182(12) 0.4429(4) 0.0240(9) Uani 1 1 d . . . . .
C20 C 0.6334(2) 0.56790(13) 0.5466(5) 0.0313(10) Uani 1 1 d . . . . .
C21 C 0.6840(2) 0.54277(13) 0.5417(5) 0.0352(11) Uani 1 1 d . . . . .
H21 H 0.6930 0.5263 0.6109 0.042 Uiso 1 1 calc R U . . .
C22 C 0.72079(19) 0.54170(15) 0.4374(5) 0.0381(12) Uani 1 1 d . . . . .
H22 H 0.7551 0.5248 0.4360 0.046 Uiso 1 1 calc R U . . .
C23 C 0.70767(19) 0.56521(14) 0.3353(5) 0.0329(11) Uani 1 1 d . . . . .
H23 H 0.7325 0.5639 0.2632 0.039 Uiso 1 1 calc R U . . .
C24 C 0.65817(18) 0.59087(13) 0.3377(5) 0.0283(10) Uani 1 1 d . . . . .
C25 C 0.5947(2) 0.56756(16) 0.6614(5) 0.0385(11) Uani 1 1 d . . . . .
H25 H 0.5700 0.5924 0.6622 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6308(2) 0.56564(19) 0.7835(5) 0.0529(15) Uani 1 1 d . . . . .
H26A H 0.6030 0.5674 0.8543 0.079 Uiso 1 1 calc R U . . .
H26B H 0.6595 0.5878 0.7866 0.079 Uiso 1 1 calc R U . . .
H26C H 0.6530 0.5406 0.7874 0.079 Uiso 1 1 calc R U . . .
C27 C 0.5516(2) 0.53241(16) 0.6602(5) 0.0447(13) Uani 1 1 d . . . . .
H27A H 0.5748 0.5078 0.6512 0.067 Uiso 1 1 calc R U . . .
H27B H 0.5235 0.5350 0.5901 0.067 Uiso 1 1 calc R U . . .
H27C H 0.5288 0.5317 0.7384 0.067 Uiso 1 1 calc R U . . .
C28 C 0.6476(2) 0.61790(14) 0.2247(5) 0.0351(11) Uani 1 1 d . . . . .
H28 H 0.6140 0.6365 0.2465 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7033(3) 0.6429(2) 0.1933(7) 0.081(2) Uani 1 1 d . . . . .
H29A H 0.7185 0.6556 0.2693 0.121 Uiso 1 1 calc R U . . .
H29B H 0.6921 0.6634 0.1326 0.121 Uiso 1 1 calc R U . . .
H29C H 0.7348 0.6259 0.1578 0.121 Uiso 1 1 calc R U . . .
C30 C 0.6287(3) 0.5954(2) 0.1077(6) 0.0652(18) Uani 1 1 d . . . . .
H30A H 0.6590 0.5752 0.0885 0.098 Uiso 1 1 calc R U . . .
H30B H 0.6256 0.6140 0.0376 0.098 Uiso 1 1 calc R U . . .
H30C H 0.5894 0.5828 0.1217 0.098 Uiso 1 1 calc R U . . .
K1A K 0.40606(4) 1.00154(3) 0.12455(10) 0.0341(2) Uani 1 1 d . . . . .
Si1A Si 0.42658(6) 0.83325(4) -0.00328(19) 0.0527(5) Uani 1 1 d . . . . .
Si2A Si 0.56862(6) 0.83467(4) 0.28595(14) 0.0380(3) Uani 1 1 d . . . . .
Al1A Al 0.50211(5) 0.91047(4) 0.13138(12) 0.0262(3) Uani 1 1 d . . . . .
N1A N 0.43818(15) 0.88043(10) 0.0581(4) 0.0299(8) Uani 1 1 d . . . . .
N2A N 0.56387(15) 0.88111(10) 0.2160(3) 0.0275(8) Uani 1 1 d . . . . .
C1A C 0.38763(18) 0.90669(12) 0.0414(5) 0.0292(10) Uani 1 1 d . . . . .
C2A C 0.3794(2) 0.92687(14) -0.0730(5) 0.0337(11) Uani 1 1 d . . . . .
C3A C 0.3314(2) 0.95327(15) -0.0857(6) 0.0438(13) Uani 1 1 d . . . . .
H3A H 0.3267 0.9673 -0.1617 0.053 Uiso 1 1 calc R U . . .
C4A C 0.2903(2) 0.95952(14) 0.0097(6) 0.0447(14) Uani 1 1 d . . . . .
H4A H 0.2578 0.9776 -0.0006 0.054 Uiso 1 1 calc R U . . .
C5A C 0.2973(2) 0.93886(15) 0.1210(6) 0.0419(13) Uani 1 1 d . . . . .
H5A H 0.2689 0.9426 0.1863 0.050 Uiso 1 1 calc R U . . .
C6A C 0.34583(19) 0.91262(13) 0.1379(5) 0.0309(10) Uani 1 1 d . . . . .
C7A C 0.4235(3) 0.9232(2) -0.1798(5) 0.0554(16) Uani 1 1 d . . . . .
H7A H 0.4500 0.8998 -0.1634 0.066 Uiso 1 1 calc R U . . .
C8A C 0.3908(4) 0.9163(3) -0.3033(8) 0.120(4) Uani 1 1 d . . . . .
H8AA H 0.3635 0.8936 -0.2951 0.180 Uiso 1 1 calc R U . . .
H8AB H 0.4205 0.9109 -0.3689 0.180 Uiso 1 1 calc R U . . .
H8AC H 0.3674 0.9400 -0.3252 0.180 Uiso 1 1 calc R U . . .
C9A C 0.4633(3) 0.9592(2) -0.1910(6) 0.074(2) Uani 1 1 d . . . . .
H9AA H 0.4382 0.9826 -0.2065 0.110 Uiso 1 1 calc R U . . .
H9AB H 0.4916 0.9556 -0.2604 0.110 Uiso 1 1 calc R U . . .
H9AC H 0.4860 0.9629 -0.1135 0.110 Uiso 1 1 calc R U . . .
C10A C 0.3505(2) 0.89147(18) 0.2620(6) 0.0545(16) Uani 1 1 d . . . . .
H10A H 0.3840 0.8718 0.2551 0.065 Uiso 1 1 calc R U . . .
C11A C 0.2923(3) 0.8684(2) 0.2913(8) 0.085(3) Uani 1 1 d . . . . .
H11D H 0.2967 0.8549 0.3716 0.127 Uiso 1 1 calc R U . . .
H11E H 0.2850 0.8488 0.2257 0.127 Uiso 1 1 calc R U . . .
H11F H 0.2581 0.8868 0.2954 0.127 Uiso 1 1 calc R U . . .
C12A C 0.3659(4) 0.9190(3) 0.3674(6) 0.087(3) Uani 1 1 d . . . . .
H12D H 0.3357 0.9402 0.3718 0.130 Uiso 1 1 calc R U . . .
H12E H 0.4060 0.9305 0.3531 0.130 Uiso 1 1 calc R U . . .
H12F H 0.3661 0.9042 0.4459 0.130 Uiso 1 1 calc R U . . .
C13A C 0.4891(3) 0.8200(2) -0.1108(9) 0.087(3) Uani 1 1 d . . . . .
H13D H 0.4888 0.8380 -0.1825 0.131 Uiso 1 1 calc R U . . .
H13E H 0.4837 0.7927 -0.1398 0.131 Uiso 1 1 calc R U . . .
H13F H 0.5278 0.8223 -0.0670 0.131 Uiso 1 1 calc R U . . .
C14A C 0.3528(3) 0.83005(18) -0.0869(8) 0.073(2) Uani 1 1 d . . . . .
H14D H 0.3198 0.8359 -0.0288 0.110 Uiso 1 1 calc R U . . .
H14E H 0.3476 0.8033 -0.1207 0.110 Uiso 1 1 calc R U . . .
H14F H 0.3522 0.8493 -0.1553 0.110 Uiso 1 1 calc R U . . .
C15A C 0.4184(3) 0.79384(17) 0.1150(9) 0.086(3) Uani 1 1 d . . . . .
H15D H 0.4552 0.7926 0.1660 0.129 Uiso 1 1 calc R U . . .
H15E H 0.4122 0.7683 0.0734 0.129 Uiso 1 1 calc R U . . .
H15F H 0.3836 0.7997 0.1685 0.129 Uiso 1 1 calc R U . . .
C16A C 0.5798(2) 0.79322(14) 0.1752(6) 0.0477(13) Uani 1 1 d . . . . .
H16D H 0.5505 0.7954 0.1070 0.072 Uiso 1 1 calc R U . . .
H16E H 0.5739 0.7680 0.2187 0.072 Uiso 1 1 calc R U . . .
H16F H 0.6209 0.7943 0.1413 0.072 Uiso 1 1 calc R U . . .
C17A C 0.5005(3) 0.8264(2) 0.3826(6) 0.0660(18) Uani 1 1 d . . . . .
H17D H 0.5056 0.8397 0.4632 0.099 Uiso 1 1 calc R U . . .
H17E H 0.4948 0.7980 0.3959 0.099 Uiso 1 1 calc R U . . .
H17F H 0.4650 0.8373 0.3398 0.099 Uiso 1 1 calc R U . . .
C18A C 0.6363(2) 0.83059(16) 0.3911(6) 0.0502(14) Uani 1 1 d . . . . .
H18D H 0.6726 0.8390 0.3459 0.075 Uiso 1 1 calc R U . . .
H18E H 0.6411 0.8030 0.4182 0.075 Uiso 1 1 calc R U . . .
H18F H 0.6305 0.8476 0.4642 0.075 Uiso 1 1 calc R U . . .
C19A C 0.61731(19) 0.90478(12) 0.2185(4) 0.0251(9) Uani 1 1 d . . . . .
C20A C 0.65749(18) 0.90536(13) 0.1150(4) 0.0269(10) Uani 1 1 d . . . . .
C21A C 0.7073(2) 0.93098(13) 0.1177(5) 0.0349(11) Uani 1 1 d . . . . .
H21A H 0.7337 0.9316 0.0480 0.042 Uiso 1 1 calc R U . . .
C22A C 0.71939(19) 0.95530(14) 0.2179(5) 0.0340(11) Uani 1 1 d . . . . .
H22A H 0.7528 0.9730 0.2167 0.041 Uiso 1 1 calc R U . . .
C23A C 0.68106(19) 0.95322(13) 0.3211(4) 0.0314(10) Uani 1 1 d . . . . .
H23A H 0.6897 0.9691 0.3920 0.038 Uiso 1 1 calc R U . . .
C24A C 0.63061(19) 0.92862(13) 0.3236(4) 0.0249(9) Uani 1 1 d . . . . .
C25A C 0.6491(2) 0.87809(15) 0.0055(4) 0.0351(11) Uani 1 1 d . . . . .
H25A H 0.6148 0.8598 0.0245 0.042 Uiso 1 1 calc R U . . .
C26A C 0.7054(3) 0.85315(19) -0.0182(7) 0.0636(18) Uani 1 1 d . . . . .
H26D H 0.7395 0.8706 -0.0379 0.095 Uiso 1 1 calc R U . . .
H26E H 0.6980 0.8352 -0.0883 0.095 Uiso 1 1 calc R U . . .
H26F H 0.7149 0.8376 0.0565 0.095 Uiso 1 1 calc R U . . .
C27A C 0.6332(3) 0.9014(2) -0.1121(5) 0.0580(16) Uani 1 1 d . . . . .
H27D H 0.5987 0.9188 -0.0951 0.087 Uiso 1 1 calc R U . . .
H27E H 0.6228 0.8830 -0.1793 0.087 Uiso 1 1 calc R U . . .
H27F H 0.6681 0.9175 -0.1374 0.087 Uiso 1 1 calc R U . . .
C28A C 0.5907(2) 0.92942(14) 0.4405(4) 0.0350(11) Uani 1 1 d . . . . .
H28A H 0.5644 0.9053 0.4385 0.042 Uiso 1 1 calc R U . . .
C29A C 0.6271(3) 0.9283(2) 0.5621(5) 0.0561(16) Uani 1 1 d . . . . .
H29D H 0.6608 0.9097 0.5533 0.084 Uiso 1 1 calc R U . . .
H29E H 0.6008 0.9196 0.6305 0.084 Uiso 1 1 calc R U . . .
H29F H 0.6428 0.9548 0.5804 0.084 Uiso 1 1 calc R U . . .
C30A C 0.5495(2) 0.96554(16) 0.4384(5) 0.0477(13) Uani 1 1 d . . . . .
H30D H 0.5742 0.9896 0.4372 0.072 Uiso 1 1 calc R U . . .
H30E H 0.5239 0.9655 0.5130 0.072 Uiso 1 1 calc R U . . .
H30F H 0.5240 0.9647 0.3639 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 C1 3.358(4) . ?
K1 C2 3.341(4) . ?
K1 C3 3.256(4) . ?
K1 C4 3.212(4) . ?
K1 C5 3.241(4) . ?
K1 C6 3.318(5) . ?
K1 C19 3.348(4) 2_665 ?
K1 C20 3.281(5) 2_665 ?
K1 C21 3.241(5) 2_665 ?
K1 C22 3.296(4) 2_665 ?
K1 C23 3.364(5) 2_665 ?
K1 C24 3.411(4) 2_665 ?
Si1 N1 1.738(4) . ?
Si1 C13 1.883(6) . ?
Si1 C14 1.852(5) . ?
Si1 C15 1.885(6) . ?
Si2 N2 1.746(3) . ?
Si2 C16 1.885(6) . ?
Si2 C17 1.861(6) . ?
Si2 C18 1.870(5) . ?
Al1 K1 3.6483(15) 2_665 ?
Al1 N1 1.919(4) . ?
Al1 N2 1.916(4) . ?
N1 C1 1.450(5) . ?
N2 C19 1.441(5) . ?
C1 C2 1.413(6) . ?
C1 C6 1.410(6) . ?
C2 C3 1.429(6) . ?
C2 C7 1.498(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(6) . ?
C6 C10 1.517(7) . ?
C7 H7 1.0000 . ?
C7 C8 1.522(7) . ?
C7 C9 1.504(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.578(7) . ?
C10 C12 1.528(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 K1 3.348(4) 2_665 ?
C19 C20 1.408(6) . ?
C19 C24 1.413(6) . ?
C20 K1 3.281(5) 2_665 ?
C20 C21 1.405(6) . ?
C20 C25 1.498(7) . ?
C21 K1 3.241(5) 2_665 ?
C21 H21 0.9500 . ?
C21 C22 1.384(7) . ?
C22 K1 3.296(4) 2_665 ?
C22 H22 0.9500 . ?
C22 C23 1.384(7) . ?
C23 K1 3.364(5) 2_665 ?
C23 H23 0.9500 . ?
C23 C24 1.396(6) . ?
C24 K1 3.411(4) 2_665 ?
C24 C28 1.536(7) . ?
C25 H25 1.0000 . ?
C25 C26 1.535(7) . ?
C25 C27 1.522(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.531(7) . ?
C28 C30 1.525(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
K1A C1A 3.350(4) . ?
K1A C2A 3.347(5) . ?
K1A C3A 3.236(5) . ?
K1A C4A 3.175(5) . ?
K1A C5A 3.204(5) . ?
K1A C6A 3.288(4) . ?
K1A C19A 3.360(4) 2_675 ?
K1A C20A 3.445(4) 2_675 ?
K1A C21A 3.388(4) 2_675 ?
K1A C22A 3.289(4) 2_675 ?
K1A C23A 3.240(4) 2_675 ?
K1A C24A 3.283(4) 2_675 ?
Si1A N1A 1.743(4) . ?
Si1A C13A 1.855(8) . ?
Si1A C14A 1.865(5) . ?
Si1A C15A 1.848(8) . ?
Si2A N2A 1.742(4) . ?
Si2A C16A 1.852(6) . ?
Si2A C17A 1.850(6) . ?
Si2A C18A 1.879(5) . ?
Al1A K1A 3.5993(15) 2_675 ?
Al1A N1A 1.909(4) . ?
Al1A N2A 1.916(4) . ?
N1A C1A 1.438(5) . ?
N2A C19A 1.427(5) . ?
C1A C2A 1.416(7) . ?
C1A C6A 1.402(7) . ?
C2A C3A 1.393(7) . ?
C2A C7A 1.511(7) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.384(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.391(8) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.404(6) . ?
C6A C10A 1.514(8) . ?
C7A H7A 1.0000 . ?
C7A C8A 1.527(9) . ?
C7A C9A 1.507(9) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 1.0000 . ?
C10A C11A 1.536(7) . ?
C10A C12A 1.503(10) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A K1A 3.360(4) 2_675 ?
C19A C20A 1.422(6) . ?
C19A C24A 1.416(6) . ?
C20A K1A 3.445(4) 2_675 ?
C20A C21A 1.401(6) . ?
C20A C25A 1.504(6) . ?
C21A K1A 3.388(4) 2_675 ?
C21A H21A 0.9500 . ?
C21A C22A 1.379(7) . ?
C22A K1A 3.289(4) 2_675 ?
C22A H22A 0.9500 . ?
C22A C23A 1.396(7) . ?
C23A K1A 3.239(4) 2_675 ?
C23A H23A 0.9500 . ?
C23A C24A 1.391(6) . ?
C24A K1A 3.283(4) 2_675 ?
C24A C28A 1.534(6) . ?
C25A H25A 1.0000 . ?
C25A C26A 1.525(7) . ?
C25A C27A 1.528(7) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28A 1.0000 . ?
C28A C29A 1.533(7) . ?
C28A C30A 1.522(6) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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
C1 K1 C23 123.06(10) . 2_665 ?
C1 K1 C24 144.83(10) . 2_665 ?
C2 K1 C1 24.36(10) . . ?
C2 K1 C19 141.50(11) . 2_665 ?
C2 K1 C23 108.72(11) . 2_665 ?
C2 K1 C24 132.46(10) . 2_665 ?
C3 K1 C1 43.15(10) . . ?
C3 K1 C2 24.98(10) . . ?
C3 K1 C6 50.06(12) . . ?
C3 K1 C19 120.80(11) . 2_665 ?
C3 K1 C20 107.32(12) . 2_665 ?
C3 K1 C22 70.92(11) . 2_665 ?
C3 K1 C23 83.91(11) . 2_665 ?
C3 K1 C24 107.68(11) . 2_665 ?
C4 K1 C1 50.61(10) . . ?
C4 K1 C2 43.80(11) . . ?
C4 K1 C3 24.49(13) . . ?
C4 K1 C5 24.65(12) . . ?
C4 K1 C6 43.44(12) . . ?
C4 K1 C19 114.80(11) . 2_665 ?
C4 K1 C20 111.92(12) . 2_665 ?
C4 K1 C21 88.60(12) . 2_665 ?
C4 K1 C22 69.02(12) . 2_665 ?
C4 K1 C23 72.54(11) . 2_665 ?
C4 K1 C24 94.59(11) . 2_665 ?
C5 K1 C1 42.97(11) . . ?
C5 K1 C2 50.30(12) . . ?
C5 K1 C3 42.85(13) . . ?
C5 K1 C6 24.44(11) . . ?
C5 K1 C19 127.44(11) . 2_665 ?
C5 K1 C20 133.24(11) . 2_665 ?
C5 K1 C21 112.01(12) . 2_665 ?
C5 K1 C22 90.11(12) . 2_665 ?
C5 K1 C23 86.49(12) . 2_665 ?
C5 K1 C24 103.64(11) . 2_665 ?
C6 K1 C1 24.38(11) . . ?
C6 K1 C2 43.05(12) . . ?
C6 K1 C19 150.99(11) . 2_665 ?
C6 K1 C23 110.93(12) . 2_665 ?
C6 K1 C24 126.88(11) . 2_665 ?
C19 K1 C1 163.90(10) 2_665 . ?
C19 K1 C23 42.50(11) 2_665 2_665 ?
C19 K1 C24 24.11(11) 2_665 2_665 ?
C20 K1 C1 145.79(11) 2_665 . ?
C20 K1 C2 121.53(12) 2_665 . ?
C20 K1 C6 155.28(12) 2_665 . ?
C20 K1 C19 24.50(11) 2_665 2_665 ?
C20 K1 C22 43.32(11) 2_665 2_665 ?
C20 K1 C23 49.86(12) 2_665 2_665 ?
C20 K1 C24 42.62(12) 2_665 2_665 ?
C21 K1 C1 123.04(11) 2_665 . ?
C21 K1 C2 98.88(11) 2_665 . ?
C21 K1 C3 82.51(12) 2_665 . ?
C21 K1 C6 131.01(12) 2_665 . ?
C21 K1 C19 43.16(10) 2_665 2_665 ?
C21 K1 C20 24.88(11) 2_665 2_665 ?
C21 K1 C22 24.43(13) 2_665 2_665 ?
C21 K1 C23 42.54(12) 2_665 2_665 ?
C21 K1 C24 49.41(12) 2_665 2_665 ?
C22 K1 C1 114.01(11) 2_665 . ?
C22 K1 C2 93.36(11) 2_665 . ?
C22 K1 C6 112.38(12) 2_665 . ?
C22 K1 C19 49.90(11) 2_665 2_665 ?
C22 K1 C23 23.96(12) 2_665 2_665 ?
C22 K1 C24 42.11(12) 2_665 2_665 ?
C23 K1 C24 23.77(10) 2_665 2_665 ?
N1 Si1 C13 112.9(2) . . ?
N1 Si1 C14 111.6(2) . . ?
N1 Si1 C15 109.7(2) . . ?
C13 Si1 C15 111.0(3) . . ?
C14 Si1 C13 104.1(3) . . ?
C14 Si1 C15 107.3(3) . . ?
N2 Si2 C16 110.6(2) . . ?
N2 Si2 C17 114.4(3) . . ?
N2 Si2 C18 111.9(2) . . ?
C17 Si2 C16 108.4(3) . . ?
C17 Si2 C18 103.9(3) . . ?
C18 Si2 C16 107.2(3) . . ?
K1 Al1 K1 69.33(3) 2_665 . ?
N1 Al1 K1 146.81(12) . 2_665 ?
N1 Al1 K1 91.49(11) . . ?
N2 Al1 K1 91.21(11) . 2_665 ?
N2 Al1 K1 148.25(12) . . ?
N2 Al1 N1 116.33(16) . . ?
Si1 N1 Al1 137.41(19) . . ?
C1 N1 Si1 114.9(3) . . ?
C1 N1 Al1 107.7(2) . . ?
Si2 N2 Al1 136.6(2) . . ?
C19 N2 Si2 115.2(3) . . ?
C19 N2 Al1 108.0(2) . . ?
N1 C1 K1 115.3(2) . . ?
C2 C1 K1 77.2(2) . . ?
C2 C1 N1 119.3(4) . . ?
C6 C1 K1 76.2(2) . . ?
C6 C1 N1 120.8(4) . . ?
C6 C1 C2 119.9(4) . . ?
C1 C2 K1 78.5(2) . . ?
C1 C2 C3 117.8(4) . . ?
C1 C2 C7 123.0(4) . . ?
C3 C2 K1 74.2(2) . . ?
C3 C2 C7 119.1(4) . . ?
C7 C2 K1 119.5(3) . . ?
K1 C3 H3 114.4 . . ?
C2 C3 K1 80.8(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 K1 75.9(3) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.1 . . ?
K1 C4 H4 111.8 . . ?
C3 C4 K1 79.6(3) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 K1 78.9(3) . . ?
C5 C4 H4 120.3 . . ?
K1 C5 H5 113.8 . . ?
C4 C5 K1 76.5(3) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(4) . . ?
C6 C5 K1 80.9(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 K1 79.4(2) . . ?
C1 C6 C10 122.1(4) . . ?
C5 C6 K1 74.7(3) . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 C10 118.4(4) . . ?
C10 C6 K1 116.7(3) . . ?
C2 C7 H7 106.9 . . ?
C2 C7 C8 112.0(4) . . ?
C2 C7 C9 112.5(4) . . ?
C8 C7 H7 106.9 . . ?
C9 C7 H7 106.9 . . ?
C9 C7 C8 111.4(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 . . ?
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 108.1 . . ?
C6 C10 C11 113.0(4) . . ?
C6 C10 C12 110.4(4) . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C12 C10 C11 109.1(4) . . ?
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 . . ?
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 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 . . ?
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 114.4(2) . 2_665 ?
C20 C19 K1 75.1(2) . 2_665 ?
C20 C19 N2 121.3(4) . . ?
C20 C19 C24 119.3(4) . . ?
C24 C19 K1 80.5(2) . 2_665 ?
C24 C19 N2 119.4(4) . . ?
C19 C20 K1 80.4(3) . 2_665 ?
C19 C20 C25 122.2(4) . . ?
C21 C20 K1 76.0(3) . 2_665 ?
C21 C20 C19 119.1(4) . . ?
C21 C20 C25 118.7(4) . . ?
C25 C20 K1 112.4(3) . 2_665 ?
K1 C21 H21 111.5 2_665 . ?
C20 C21 K1 79.2(3) . 2_665 ?
C20 C21 H21 119.5 . . ?
C22 C21 K1 80.0(3) . 2_665 ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
K1 C22 H22 114.3 2_665 . ?
C21 C22 K1 75.5(3) . 2_665 ?
C21 C22 H22 119.9 . . ?
C23 C22 K1 80.7(3) . 2_665 ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
K1 C23 H23 115.4 2_665 . ?
C22 C23 K1 75.3(3) . 2_665 ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(5) . . ?
C24 C23 K1 80.0(2) . 2_665 ?
C24 C23 H23 119.8 . . ?
C19 C24 K1 75.4(2) . 2_665 ?
C19 C24 C28 121.7(4) . . ?
C23 C24 K1 76.2(3) . 2_665 ?
C23 C24 C19 120.0(4) . . ?
C23 C24 C28 118.3(4) . . ?
C28 C24 K1 120.0(3) . 2_665 ?
C20 C25 H25 108.2 . . ?
C20 C25 C26 113.9(4) . . ?
C20 C25 C27 110.9(4) . . ?
C26 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C27 C25 C26 107.4(4) . . ?
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 107.6 . . ?
C29 C28 C24 112.3(4) . . ?
C29 C28 H28 107.6 . . ?
C30 C28 C24 113.3(4) . . ?
C30 C28 H28 107.6 . . ?
C30 C28 C29 108.2(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 . . ?
C1A K1A C19A 164.02(11) . 2_675 ?
C1A K1A C20A 144.59(11) . 2_675 ?
C1A K1A C21A 123.18(11) . 2_675 ?
C2A K1A C1A 24.41(12) . . ?
C2A K1A C19A 150.73(12) . 2_675 ?
C2A K1A C20A 126.64(11) . 2_675 ?
C2A K1A C21A 111.26(12) . 2_675 ?
C3A K1A C1A 43.17(12) . . ?
C3A K1A C2A 24.36(12) . . ?
C3A K1A C6A 50.48(14) . . ?
C3A K1A C19A 127.22(12) . 2_675 ?
C3A K1A C20A 103.34(12) . 2_675 ?
C3A K1A C21A 86.92(12) . 2_675 ?
C3A K1A C22A 90.29(13) . 2_675 ?
C3A K1A C23A 112.83(13) . 2_675 ?
C3A K1A C24A 133.56(12) . 2_675 ?
C4A K1A C1A 51.04(11) . . ?
C4A K1A C2A 43.56(13) . . ?
C4A K1A C3A 24.91(14) . . ?
C4A K1A C5A 25.19(15) . . ?
C4A K1A C6A 44.13(12) . . ?
C4A K1A C19A 114.41(12) . 2_675 ?
C4A K1A C20A 93.87(11) . 2_675 ?
C4A K1A C21A 72.30(12) . 2_675 ?
C4A K1A C22A 68.68(13) . 2_675 ?
C4A K1A C23A 89.09(13) . 2_675 ?
C4A K1A C24A 111.99(13) . 2_675 ?
C5A K1A C1A 43.43(11) . . ?
C5A K1A C2A 50.38(13) . . ?
C5A K1A C3A 43.60(15) . . ?
C5A K1A C6A 24.93(11) . . ?
C5A K1A C19A 120.67(12) . 2_675 ?
C5A K1A C20A 107.24(12) . 2_675 ?
C5A K1A C21A 83.61(12) . 2_675 ?
C5A K1A C22A 70.33(12) . 2_675 ?
C5A K1A C23A 82.70(12) . 2_675 ?
C5A K1A C24A 107.27(12) . 2_675 ?
C6A K1A C1A 24.37(12) . . ?
C6A K1A C2A 42.95(13) . . ?
C6A K1A C19A 141.67(11) . 2_675 ?
C6A K1A C20A 132.03(11) . 2_675 ?
C6A K1A C21A 108.39(11) . 2_675 ?
C6A K1A C22A 92.85(11) . 2_675 ?
C19A K1A C20A 24.09(10) 2_675 2_675 ?
C19A K1A C21A 42.23(11) 2_675 2_675 ?
C21A K1A C20A 23.64(10) 2_675 2_675 ?
C22A K1A C1A 113.71(11) 2_675 . ?
C22A K1A C2A 112.21(12) 2_675 . ?
C22A K1A C19A 50.35(11) 2_675 2_675 ?
C22A K1A C20A 42.34(11) 2_675 2_675 ?
C22A K1A C21A 23.78(12) 2_675 2_675 ?
C23A K1A C1A 123.50(12) 2_675 . ?
C23A K1A C2A 131.52(12) 2_675 . ?
C23A K1A C6A 99.29(12) 2_675 . ?
C23A K1A C19A 43.04(11) 2_675 2_675 ?
C23A K1A C20A 49.19(11) 2_675 2_675 ?
C23A K1A C21A 42.01(12) 2_675 2_675 ?
C23A K1A C22A 24.68(12) 2_675 2_675 ?
C23A K1A C24A 24.62(11) 2_675 2_675 ?
C24A K1A C1A 146.10(12) 2_675 . ?
C24A K1A C2A 155.46(12) 2_675 . ?
C24A K1A C6A 121.85(12) 2_675 . ?
C24A K1A C19A 24.58(10) 2_675 2_675 ?
C24A K1A C20A 42.54(11) 2_675 2_675 ?
C24A K1A C21A 49.33(12) 2_675 2_675 ?
C24A K1A C22A 43.57(12) 2_675 2_675 ?
N1A Si1A C13A 110.2(3) . . ?
N1A Si1A C14A 111.3(2) . . ?
N1A Si1A C15A 114.4(3) . . ?
C13A Si1A C14A 109.8(4) . . ?
C15A Si1A C13A 109.0(4) . . ?
C15A Si1A C14A 101.7(3) . . ?
N2A Si2A C16A 114.3(2) . . ?
N2A Si2A C17A 109.1(2) . . ?
N2A Si2A C18A 111.9(2) . . ?
C16A Si2A C18A 102.9(3) . . ?
C17A Si2A C16A 110.8(3) . . ?
C17A Si2A C18A 107.5(3) . . ?
K1A Al1A K1A 68.96(3) 2_675 . ?
N1A Al1A K1A 90.48(11) . . ?
N1A Al1A K1A 147.97(13) . 2_675 ?
N1A Al1A N2A 116.61(17) . . ?
N2A Al1A K1A 91.99(11) . 2_675 ?
N2A Al1A K1A 147.11(12) . . ?
Si1A N1A Al1A 138.6(2) . . ?
C1A N1A Si1A 113.7(3) . . ?
C1A N1A Al1A 107.4(3) . . ?
Si2A N2A Al1A 135.5(2) . . ?
C19A N2A Si2A 116.5(3) . . ?
C19A N2A Al1A 108.0(3) . . ?
N1A C1A K1A 117.5(2) . . ?
C2A C1A K1A 77.7(2) . . ?
C2A C1A N1A 120.3(4) . . ?
C6A C1A K1A 75.3(3) . . ?
C6A C1A N1A 120.6(4) . . ?
C6A C1A C2A 119.1(4) . . ?
C1A C2A K1A 77.9(3) . . ?
C1A C2A C7A 122.3(4) . . ?
C3A C2A K1A 73.4(3) . . ?
C3A C2A C1A 119.4(5) . . ?
C3A C2A C7A 118.1(5) . . ?
C7A C2A K1A 115.4(3) . . ?
K1A C3A H3A 113.7 . . ?
C2A C3A K1A 82.3(3) . . ?
C2A C3A H3A 119.2 . . ?
C4A C3A K1A 75.1(3) . . ?
C4A C3A C2A 121.7(5) . . ?
C4A C3A H3A 119.2 . . ?
K1A C4A H4A 111.5 . . ?
C3A C4A K1A 80.0(3) . . ?
C3A C4A H4A 120.5 . . ?
C3A C4A C5A 119.0(4) . . ?
C5A C4A K1A 78.6(3) . . ?
C5A C4A H4A 120.5 . . ?
K1A C5A H5A 113.6 . . ?
C4A C5A K1A 76.3(3) . . ?
C4A C5A H5A 119.6 . . ?
C4A C5A C6A 120.8(5) . . ?
C6A C5A K1A 80.9(3) . . ?
C6A C5A H5A 119.6 . . ?
C1A C6A K1A 80.3(2) . . ?
C1A C6A C5A 119.9(5) . . ?
C1A C6A C10A 122.5(4) . . ?
C5A C6A K1A 74.2(3) . . ?
C5A C6A C10A 117.6(5) . . ?
C10A C6A K1A 116.2(3) . . ?
C2A C7A H7A 108.1 . . ?
C2A C7A C8A 111.4(5) . . ?
C8A C7A H7A 108.1 . . ?
C9A C7A C2A 111.8(5) . . ?
C9A C7A H7A 108.1 . . ?
C9A C7A C8A 109.3(6) . . ?
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 107.4 . . ?
C6A C10A C11A 111.3(5) . . ?
C11A C10A H10A 107.4 . . ?
C12A C10A C6A 112.7(5) . . ?
C12A C10A H10A 107.4 . . ?
C12A C10A C11A 110.4(6) . . ?
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 . . ?
Si1A C13A H13D 109.5 . . ?
Si1A C13A H13E 109.5 . . ?
Si1A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
Si1A C14A H14D 109.5 . . ?
Si1A C14A H14E 109.5 . . ?
Si1A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
Si1A C15A H15D 109.5 . . ?
Si1A C15A H15E 109.5 . . ?
Si1A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
Si2A C16A H16D 109.5 . . ?
Si2A C16A H16E 109.5 . . ?
Si2A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
Si2A C17A H17D 109.5 . . ?
Si2A C17A H17E 109.5 . . ?
Si2A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
Si2A C18A H18D 109.5 . . ?
Si2A C18A H18E 109.5 . . ?
Si2A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N2A C19A K1A 113.2(2) . 2_675 ?
C20A C19A K1A 81.3(2) . 2_675 ?
C20A C19A N2A 120.7(4) . . ?
C24A C19A K1A 74.7(2) . 2_675 ?
C24A C19A N2A 120.3(4) . . ?
C24A C19A C20A 119.0(4) . . ?
C19A C20A K1A 74.6(2) . 2_675 ?
C19A C20A C25A 121.6(4) . . ?
C21A C20A K1A 75.9(3) . 2_675 ?
C21A C20A C19A 118.9(4) . . ?
C21A C20A C25A 119.4(4) . . ?
C25A C20A K1A 122.1(3) . 2_675 ?
K1A C21A H21A 117.2 2_675 . ?
C20A C21A K1A 80.5(3) . 2_675 ?
C20A C21A H21A 118.8 . . ?
C22A C21A K1A 74.1(3) . 2_675 ?
C22A C21A C20A 122.5(4) . . ?
C22A C21A H21A 118.8 . . ?
K1A C22A H22A 112.0 2_675 . ?
C21A C22A K1A 82.1(3) . 2_675 ?
C21A C22A H22A 121.0 . . ?
C21A C22A C23A 118.1(4) . . ?
C23A C22A K1A 75.7(2) . 2_675 ?
C23A C22A H22A 121.0 . . ?
K1A C23A H23A 112.0 2_675 . ?
C22A C23A K1A 79.7(3) . 2_675 ?
C22A C23A H23A 118.9 . . ?
C24A C23A K1A 79.5(2) . 2_675 ?
C24A C23A C22A 122.1(4) . . ?
C24A C23A H23A 118.9 . . ?
C19A C24A K1A 80.7(2) . 2_675 ?
C19A C24A C28A 122.8(4) . . ?
C23A C24A K1A 75.9(2) . 2_675 ?
C23A C24A C19A 119.4(4) . . ?
C23A C24A C28A 117.8(4) . . ?
C28A C24A K1A 112.2(3) . 2_675 ?
C20A C25A H25A 108.2 . . ?
C20A C25A C26A 111.5(4) . . ?
C20A C25A C27A 111.0(4) . . ?
C26A C25A H25A 108.2 . . ?
C26A C25A C27A 109.6(5) . . ?
C27A C25A H25A 108.2 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C24A C28A H28A 107.6 . . ?
C29A C28A C24A 113.2(4) . . ?
C29A C28A H28A 107.6 . . ?
C30A C28A C24A 110.2(4) . . ?
C30A C28A H28A 107.6 . . ?
C30A C28A C29A 110.2(4) . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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 C1 C2 C3 -65.1(3) . . . . ?
K1 C1 C2 C7 117.9(4) . . . . ?
K1 C1 C6 C5 65.5(4) . . . . ?
K1 C1 C6 C10 -115.0(4) . . . . ?
K1 C2 C3 C4 -67.1(4) . . . . ?
K1 C2 C7 C8 -144.5(4) . . . . ?
K1 C2 C7 C9 -18.1(5) . . . . ?
K1 C3 C4 C5 -70.8(4) . . . . ?
K1 C4 C5 C6 -70.1(4) . . . . ?
K1 C5 C6 C1 -68.0(4) . . . . ?
K1 C5 C6 C10 112.5(4) . . . . ?
K1 C6 C10 C11 133.4(4) . . . . ?
K1 C6 C10 C12 10.9(5) . . . . ?
K1 C19 C20 C21 67.9(4) 2_665 . . . ?
K1 C19 C20 C25 -110.5(4) 2_665 . . . ?
K1 C19 C24 C23 -64.2(4) 2_665 . . . ?
K1 C19 C24 C28 116.5(4) 2_665 . . . ?
K1 C20 C21 C22 71.3(4) 2_665 . . . ?
K1 C20 C25 C26 127.2(4) 2_665 . . . ?
K1 C20 C25 C27 5.9(5) 2_665 . . . ?
K1 C21 C22 C23 70.0(4) 2_665 . . . ?
K1 C22 C23 C24 68.8(4) 2_665 . . . ?
K1 C23 C24 C19 63.8(4) 2_665 . . . ?
K1 C23 C24 C28 -116.9(4) 2_665 . . . ?
K1 C24 C28 C29 -144.5(4) 2_665 . . . ?
K1 C24 C28 C30 -21.5(5) 2_665 . . . ?
Si1 N1 C1 K1 174.23(17) . . . . ?
Si1 N1 C1 C2 -96.7(4) . . . . ?
Si1 N1 C1 C6 85.7(4) . . . . ?
Si2 N2 C19 K1 166.85(17) . . . 2_665 ?
Si2 N2 C19 C20 80.0(4) . . . . ?
Si2 N2 C19 C24 -100.5(4) . . . . ?
Al1 N1 C1 K1 -3.2(3) . . . . ?
Al1 N1 C1 C2 85.9(4) . . . . ?
Al1 N1 C1 C6 -91.7(4) . . . . ?
Al1 N2 C19 K1 -8.5(3) . . . 2_665 ?
Al1 N2 C19 C20 -95.4(4) . . . . ?
Al1 N2 C19 C24 84.2(4) . . . . ?
N1 C1 C2 K1 -112.0(3) . . . . ?
N1 C1 C2 C3 -177.0(4) . . . . ?
N1 C1 C2 C7 5.9(6) . . . . ?
N1 C1 C6 K1 111.4(3) . . . . ?
N1 C1 C6 C5 176.9(4) . . . . ?
N1 C1 C6 C10 -3.6(6) . . . . ?
N2 C19 C20 K1 109.8(3) . . . 2_665 ?
N2 C19 C20 C21 177.8(4) . . . . ?
N2 C19 C20 C25 -0.6(6) . . . . ?
N2 C19 C24 K1 -112.8(3) . . . 2_665 ?
N2 C19 C24 C23 -177.0(4) . . . . ?
N2 C19 C24 C28 3.8(6) . . . . ?
C1 C2 C3 K1 67.4(3) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C1 C2 C7 C8 120.1(5) . . . . ?
C1 C2 C7 C9 -113.5(5) . . . . ?
C1 C6 C10 C11 -132.5(5) . . . . ?
C1 C6 C10 C12 105.0(5) . . . . ?
C2 C1 C6 K1 -66.1(3) . . . . ?
C2 C1 C6 C5 -0.6(6) . . . . ?
C2 C1 C6 C10 178.9(4) . . . . ?
C2 C3 C4 K1 69.6(4) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C2 C7 C8 -57.0(6) . . . . ?
C3 C2 C7 C9 69.4(6) . . . . ?
C3 C4 C5 K1 71.2(4) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C4 C5 C6 K1 67.8(4) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C4 C5 C6 C10 -179.7(4) . . . . ?
C5 C6 C10 C11 47.0(6) . . . . ?
C5 C6 C10 C12 -75.5(5) . . . . ?
C6 C1 C2 K1 65.6(3) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
C6 C1 C2 C7 -176.5(4) . . . . ?
C7 C2 C3 K1 -115.4(4) . . . . ?
C7 C2 C3 C4 177.5(4) . . . . ?
C13 Si1 N1 Al1 -77.8(4) . . . . ?
C13 Si1 N1 C1 105.8(3) . . . . ?
C14 Si1 N1 Al1 165.4(3) . . . . ?
C14 Si1 N1 C1 -11.0(4) . . . . ?
C15 Si1 N1 Al1 46.6(4) . . . . ?
C15 Si1 N1 C1 -129.8(3) . . . . ?
C16 Si2 N2 Al1 42.0(4) . . . . ?
C16 Si2 N2 C19 -131.6(4) . . . . ?
C17 Si2 N2 Al1 -80.8(4) . . . . ?
C17 Si2 N2 C19 105.6(4) . . . . ?
C18 Si2 N2 Al1 161.4(3) . . . . ?
C18 Si2 N2 C19 -12.1(4) . . . . ?
C19 C20 C21 K1 -70.4(4) . . . 2_665 ?
C19 C20 C21 C22 0.9(7) . . . . ?
C19 C20 C25 C26 -140.2(5) . . . . ?
C19 C20 C25 C27 98.5(5) . . . . ?
C19 C24 C28 C29 124.6(5) . . . . ?
C19 C24 C28 C30 -112.3(5) . . . . ?
C20 C19 C24 K1 66.8(3) . . . 2_665 ?
C20 C19 C24 C23 2.6(6) . . . . ?
C20 C19 C24 C28 -176.7(4) . . . . ?
C20 C21 C22 K1 -70.8(4) . . . 2_665 ?
C20 C21 C22 C23 -0.8(7) . . . . ?
C21 C20 C25 C26 41.4(6) . . . . ?
C21 C20 C25 C27 -79.9(5) . . . . ?
C21 C22 C23 K1 -67.2(4) . . . 2_665 ?
C21 C22 C23 C24 1.6(7) . . . . ?
C22 C23 C24 K1 -66.3(4) . . . 2_665 ?
C22 C23 C24 C19 -2.5(6) . . . . ?
C22 C23 C24 C28 176.8(4) . . . . ?
C23 C24 C28 C29 -54.6(6) . . . . ?
C23 C24 C28 C30 68.4(6) . . . . ?
C24 C19 C20 K1 -69.7(4) . . . 2_665 ?
C24 C19 C20 C21 -1.8(6) . . . . ?
C24 C19 C20 C25 179.8(4) . . . . ?
C25 C20 C21 K1 108.1(4) . . . 2_665 ?
C25 C20 C21 C22 179.4(4) . . . . ?
K1A C1A C2A C3A -62.9(4) . . . . ?
K1A C1A C2A C7A 112.5(5) . . . . ?
K1A C1A C6A C5A 65.3(4) . . . . ?
K1A C1A C6A C10A -115.0(5) . . . . ?
K1A C2A C3A C4A -67.1(4) . . . . ?
K1A C2A C7A C8A -134.7(6) . . . . ?
K1A C2A C7A C9A -12.1(6) . . . . ?
K1A C3A C4A C5A -70.8(4) . . . . ?
K1A C4A C5A C6A -70.4(4) . . . . ?
K1A C5A C6A C1A -68.6(4) . . . . ?
K1A C5A C6A C10A 111.7(4) . . . . ?
K1A C6A C10A C11A 141.1(5) . . . . ?
K1A C6A C10A C12A 16.5(6) . . . . ?
K1A C19A C20A C21A 63.9(4) 2_675 . . . ?
K1A C19A C20A C25A -118.5(4) 2_675 . . . ?
K1A C19A C24A C23A -68.0(3) 2_675 . . . ?
K1A C19A C24A C28A 110.5(4) 2_675 . . . ?
K1A C20A C21A C22A 64.1(4) 2_675 . . . ?
K1A C20A C25A C26A 145.2(4) 2_675 . . . ?
K1A C20A C25A C27A 22.7(5) 2_675 . . . ?
K1A C21A C22A C23A 69.1(4) 2_675 . . . ?
K1A C22A C23A C24A 70.5(4) 2_675 . . . ?
K1A C23A C24A C19A 70.6(3) 2_675 . . . ?
K1A C23A C24A C28A -107.9(3) 2_675 . . . ?
K1A C24A C28A C29A -130.5(4) 2_675 . . . ?
K1A C24A C28A C30A -6.5(5) 2_675 . . . ?
Si1A N1A C1A K1A -173.49(19) . . . . ?
Si1A N1A C1A C2A -82.0(4) . . . . ?
Si1A N1A C1A C6A 97.9(4) . . . . ?
Si2A N2A C19A K1A -170.16(18) . . . 2_675 ?
Si2A N2A C19A C20A 96.2(4) . . . . ?
Si2A N2A C19A C24A -84.9(4) . . . . ?
Al1A N1A C1A K1A 1.7(4) . . . . ?
Al1A N1A C1A C2A 93.2(4) . . . . ?
Al1A N1A C1A C6A -86.9(4) . . . . ?
Al1A N2A C19A K1A 10.0(3) . . . 2_675 ?
Al1A N2A C19A C20A -83.7(4) . . . . ?
Al1A N2A C19A C24A 95.2(4) . . . . ?
N1A C1A C2A K1A -114.8(4) . . . . ?
N1A C1A C2A C3A -177.7(4) . . . . ?
N1A C1A C2A C7A -2.3(7) . . . . ?
N1A C1A C6A K1A 113.6(4) . . . . ?
N1A C1A C6A C5A 178.9(4) . . . . ?
N1A C1A C6A C10A -1.4(7) . . . . ?
N2A C19A C20A K1A 111.9(4) . . . 2_675 ?
N2A C19A C20A C21A 175.8(4) . . . . ?
N2A C19A C20A C25A -6.6(6) . . . . ?
N2A C19A C24A K1A -108.3(3) . . . 2_675 ?
N2A C19A C24A C23A -176.3(4) . . . . ?
N2A C19A C24A C28A 2.2(6) . . . . ?
C1A C2A C3A K1A 65.2(4) . . . . ?
C1A C2A C3A C4A -1.9(7) . . . . ?
C1A C2A C7A C8A 133.8(7) . . . . ?
C1A C2A C7A C9A -103.6(6) . . . . ?
C1A C6A C10A C11A -123.7(6) . . . . ?
C1A C6A C10A C12A 111.7(6) . . . . ?
C2A C1A C6A K1A -66.5(4) . . . . ?
C2A C1A C6A C5A -1.2(6) . . . . ?
C2A C1A C6A C10A 178.5(4) . . . . ?
C2A C3A C4A K1A 70.8(4) . . . . ?
C2A C3A C4A C5A 0.0(7) . . . . ?
C3A C2A C7A C8A -50.7(8) . . . . ?
C3A C2A C7A C9A 71.9(6) . . . . ?
C3A C4A C5A K1A 71.6(4) . . . . ?
C3A C4A C5A C6A 1.3(7) . . . . ?
C4A C5A C6A K1A 67.9(4) . . . . ?
C4A C5A C6A C1A -0.7(7) . . . . ?
C4A C5A C6A C10A 179.6(5) . . . . ?
C5A C6A C10A C11A 56.0(7) . . . . ?
C5A C6A C10A C12A -68.6(6) . . . . ?
C6A C1A C2A K1A 65.3(4) . . . . ?
C6A C1A C2A C3A 2.4(6) . . . . ?
C6A C1A C2A C7A 177.8(5) . . . . ?
C7A C2A C3A K1A -110.4(4) . . . . ?
C7A C2A C3A C4A -177.5(5) . . . . ?
C13A Si1A N1A Al1A -46.6(5) . . . . ?
C13A Si1A N1A C1A 126.5(4) . . . . ?
C14A Si1A N1A Al1A -168.6(4) . . . . ?
C14A Si1A N1A C1A 4.5(5) . . . . ?
C15A Si1A N1A Al1A 76.7(4) . . . . ?
C15A Si1A N1A C1A -110.2(4) . . . . ?
C16A Si2A N2A Al1A 79.9(4) . . . . ?
C16A Si2A N2A C19A -99.9(4) . . . . ?
C17A Si2A N2A Al1A -44.8(4) . . . . ?
C17A Si2A N2A C19A 135.4(4) . . . . ?
C18A Si2A N2A Al1A -163.6(3) . . . . ?
C18A Si2A N2A C19A 16.6(4) . . . . ?
C19A C20A C21A K1A -63.2(4) . . . 2_675 ?
C19A C20A C21A C22A 0.9(7) . . . . ?
C19A C20A C25A C26A -123.7(5) . . . . ?
C19A C20A C25A C27A 113.8(5) . . . . ?
C19A C24A C28A C29A 136.3(5) . . . . ?
C19A C24A C28A C30A -99.7(5) . . . . ?
C20A C19A C24A K1A 70.7(4) . . . 2_675 ?
C20A C19A C24A C23A 2.7(6) . . . . ?
C20A C19A C24A C28A -178.9(4) . . . . ?
C20A C21A C22A K1A -67.3(4) . . . 2_675 ?
C20A C21A C22A C23A 1.8(7) . . . . ?
C21A C20A C25A C26A 53.8(6) . . . . ?
C21A C20A C25A C27A -68.6(6) . . . . ?
C21A C22A C23A K1A -72.8(4) . . . 2_675 ?
C21A C22A C23A C24A -2.3(7) . . . . ?
C22A C23A C24A K1A -70.6(4) . . . 2_675 ?
C22A C23A C24A C19A 0.1(6) . . . . ?
C22A C23A C24A C28A -178.5(4) . . . . ?
C23A C24A C28A C29A -45.2(6) . . . . ?
C23A C24A C28A C30A 78.8(5) . . . . ?
C24A C19A C20A K1A -67.0(3) . . . 2_675 ?
C24A C19A C20A C21A -3.2(6) . . . . ?
C24A C19A C20A C25A 174.4(4) . . . . ?
C25A C20A C21A K1A 119.2(4) . . . 2_675 ?
C25A C20A C21A C22A -176.7(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.637 0.250 -0.812 958.6 116.6 ?
2 0.325 0.750 -0.346 958.6 116.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.59(7)
2 0.41(7)
