# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 2418297'
loop_
_audit_author_name
_audit_author_address
'Shenglai Yao'
;Technische Universitaet Berlin
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H56 B10 Ga I2 N4 Si2'
_chemical_formula_weight         984.60

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'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

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

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

_cell_length_a                   23.2436(3)
_cell_length_b                   18.9817(3)
_cell_length_c                   13.9956(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6174.90(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6314
_cell_measurement_theta_min      2.9860
_cell_measurement_theta_max      72.5210

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_F_000             1964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.505
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_T_min  0.29306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12678
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.752
_diffrn_reflns_theta_max         26.109
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3236
_reflns_number_gt                2925
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+11.5113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3236
_refine_ls_number_parameters     140
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
I1 I 0.500000 0.32252(2) 0.10743(2) 0.05025(14) Uani 1 2 d S T P . .
Ga1 Ga 0.500000 0.23771(3) 0.250000 0.03045(16) Uani 1 4 d S TU P . .
Si1 Si 0.41891(4) 0.15665(5) 0.250000 0.01939(19) Uani 1 2 d S TU P . .
N1 N 0.35763(9) 0.17152(11) 0.17331(16) 0.0255(5) Uani 1 1 d . . . . .
C9 C 0.34463(13) 0.17934(15) 0.0694(2) 0.0332(6) Uani 1 1 d . . . . .
C2 C 0.32394(16) 0.18332(19) 0.250000 0.0264(8) Uani 1 2 d S T P . .
C3 C 0.26238(17) 0.2044(2) 0.250000 0.0322(8) Uani 1 2 d S T P . .
C7 C 0.1623(2) 0.1723(2) 0.250000 0.0507(13) Uani 1 2 d S T P . .
H7 H 0.133407 0.136932 0.250000 0.061 Uiso 1 2 calc R U P . .
C5 C 0.18905(18) 0.2937(2) 0.250000 0.0434(11) Uani 1 2 d S T P . .
H5 H 0.178229 0.341993 0.250000 0.052 Uiso 1 2 calc R U P . .
C4 C 0.24727(17) 0.2754(2) 0.250000 0.0344(9) Uani 1 2 d S T P . .
H4 H 0.276128 0.310803 0.250000 0.041 Uiso 1 2 calc R U P . .
C6 C 0.14687(19) 0.2418(3) 0.250000 0.0524(13) Uani 1 2 d S T P . .
H6 H 0.107357 0.254596 0.250000 0.063 Uiso 1 2 calc R U P . .
C11 C 0.33110(16) 0.25594(18) 0.0455(2) 0.0438(8) Uani 1 1 d . . . . .
H11A H 0.295525 0.270039 0.077869 0.066 Uiso 1 1 calc R U . . .
H11B H 0.326261 0.260987 -0.023710 0.066 Uiso 1 1 calc R U . . .
H11C H 0.362810 0.286035 0.067045 0.066 Uiso 1 1 calc R U . . .
C8 C 0.22007(18) 0.1529(2) 0.250000 0.0408(11) Uani 1 2 d S T P . .
H8 H 0.230478 0.104464 0.250000 0.049 Uiso 1 2 calc R U P . .
C10 C 0.39911(14) 0.15595(18) 0.0171(2) 0.0378(7) Uani 1 1 d . . . . .
H10A H 0.431366 0.186032 0.036374 0.057 Uiso 1 1 calc R U . . .
H10B H 0.393196 0.159952 -0.051973 0.057 Uiso 1 1 calc R U . . .
H10C H 0.407720 0.106879 0.033536 0.057 Uiso 1 1 calc R U . . .
C12 C 0.29549(15) 0.1311(2) 0.0404(3) 0.0487(8) Uani 1 1 d . . . . .
H12A H 0.304718 0.082553 0.058491 0.073 Uiso 1 1 calc R U . . .
H12B H 0.289894 0.133779 -0.028925 0.073 Uiso 1 1 calc R U . . .
H12C H 0.260163 0.145947 0.072881 0.073 Uiso 1 1 calc R U . . .
C1 C 0.44806(15) 0.06759(19) 0.250000 0.0219(7) Uani 1 2 d S T P . .
B1 B 0.500000 0.0530(2) 0.3359(3) 0.0218(8) Uani 1 2 d S T P . .
H1 H 0.500000 0.097243 0.388946 0.026 Uiso 1 2 calc R U P . .
B4 B 0.500000 -0.0426(2) 0.1474(3) 0.0273(8) Uani 1 2 d S T P . .
H4A H 0.499999 -0.068380 0.075432 0.033 Uiso 1 2 calc R U P . .
B2 B 0.43484(12) -0.00267(16) 0.3140(2) 0.0250(6) Uani 1 1 d . . . . .
H2 H 0.395789 -0.006265 0.360654 0.030 Uiso 1 1 calc R U . . .
B3 B 0.46193(19) -0.0765(2) 0.250000 0.0293(9) Uani 1 2 d S T P . .
H3 H 0.438533 -0.128089 0.250001 0.035 Uiso 1 2 calc R U P . .


_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
I1 Ga1 2.5638(5) . ?
Ga1 Si1 2.4331(11) . ?
Ga1 Si1 2.4332(11) 11_655 ?
Si1 N1 1.806(2) . ?
Si1 N1 1.806(2) 10_556 ?
Si1 C1 1.821(4) . ?
Si1 C2 2.265(4) . ?
N1 C2 1.347(3) . ?
N1 C9 1.493(4) . ?
C9 C12 1.519(4) . ?
C9 C11 1.525(4) . ?
C9 C10 1.528(4) . ?
C2 C3 1.486(5) . ?
C3 C8 1.388(6) . ?
C3 C4 1.391(6) . ?
C7 C6 1.368(7) . ?
C7 C8 1.392(6) . ?
C5 C6 1.390(7) . ?
C5 C4 1.398(6) . ?
C1 B2 1.636(4) . ?
C1 B2 1.636(4) 10_556 ?
C1 B1 1.726(4) . ?
C1 B1 1.726(4) 10_556 ?
B1 B4 1.830(6) 10_556 ?
B1 B2 1.873(4) . ?
B1 B2 1.873(4) 11_655 ?
B4 B2 1.778(4) 4_655 ?
B4 B2 1.778(4) 10_556 ?
B4 B3 1.805(5) . ?
B4 B3 1.805(5) 11_655 ?
B2 B3 1.779(5) . ?
B2 B2 1.792(6) 10_556 ?
B3 B3 1.770(9) 11_655 ?

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
Si1 Ga1 Si1 101.55(5) . 11_655 ?
Si1 Ga1 I1 113.395(12) . 10_556 ?
Si1 Ga1 I1 113.395(12) 11_655 10_556 ?
Si1 Ga1 I1 113.395(12) . . ?
Si1 Ga1 I1 113.396(12) 11_655 . ?
I1 Ga1 I1 102.21(3) 10_556 . ?
N1 Si1 N1 72.94(15) . 10_556 ?
N1 Si1 C1 116.01(11) . . ?
N1 Si1 C1 116.01(11) 10_556 . ?
N1 Si1 C2 36.51(7) . . ?
N1 Si1 C2 36.50(7) 10_556 . ?
C1 Si1 C2 124.75(15) . . ?
N1 Si1 Ga1 120.82(8) . . ?
N1 Si1 Ga1 120.81(8) 10_556 . ?
C1 Si1 Ga1 107.38(12) . . ?
C2 Si1 Ga1 127.86(10) . . ?
C2 N1 C9 129.9(2) . . ?
C2 N1 Si1 90.62(18) . . ?
C9 N1 Si1 138.96(19) . . ?
N1 C9 C12 110.6(3) . . ?
N1 C9 C11 110.5(2) . . ?
C12 C9 C11 111.2(3) . . ?
N1 C9 C10 105.6(2) . . ?
C12 C9 C10 108.7(3) . . ?
C11 C9 C10 110.1(3) . . ?
N1 C2 N1 105.6(3) 10_556 . ?
N1 C2 C3 127.18(16) 10_556 . ?
N1 C2 C3 127.19(16) . . ?
N1 C2 Si1 52.88(16) 10_556 . ?
N1 C2 Si1 52.87(16) . . ?
C3 C2 Si1 177.3(3) . . ?
C8 C3 C4 120.2(4) . . ?
C8 C3 C2 119.5(4) . . ?
C4 C3 C2 120.3(4) . . ?
C6 C7 C8 120.6(4) . . ?
C6 C5 C4 120.4(4) . . ?
C3 C4 C5 119.1(4) . . ?
C7 C6 C5 119.9(4) . . ?
C3 C8 C7 119.8(4) . . ?
B2 C1 B2 66.4(3) . 10_556 ?
B2 C1 B1 67.63(18) . . ?
B2 C1 B1 112.5(3) 10_556 . ?
B2 C1 B1 112.5(3) . 10_556 ?
B2 C1 B1 67.63(18) 10_556 10_556 ?
B1 C1 B1 88.3(2) . 10_556 ?
B2 C1 Si1 133.38(19) . . ?
B2 C1 Si1 133.38(19) 10_556 . ?
B1 C1 Si1 114.1(2) . . ?
B1 C1 Si1 114.1(2) 10_556 . ?
C1 B1 C1 88.8(2) 11_655 . ?
C1 B1 B4 104.3(2) 11_655 10_556 ?
C1 B1 B4 104.3(2) . 10_556 ?
C1 B1 B2 122.8(2) 11_655 . ?
C1 B1 B2 53.88(15) . . ?
B4 B1 B2 57.37(15) 10_556 . ?
C1 B1 B2 53.88(15) 11_655 11_655 ?
C1 B1 B2 122.8(2) . 11_655 ?
B4 B1 B2 57.37(15) 10_556 11_655 ?
B2 B1 B2 108.0(3) . 11_655 ?
B2 B4 B2 116.9(3) 4_655 10_556 ?
B2 B4 B3 109.2(3) 4_655 . ?
B2 B4 B3 59.53(19) 10_556 . ?
B2 B4 B3 59.53(19) 4_655 11_655 ?
B2 B4 B3 109.2(3) 10_556 11_655 ?
B3 B4 B3 58.7(3) . 11_655 ?
B2 B4 B1 62.52(16) 4_655 10_556 ?
B2 B4 B1 62.52(16) 10_556 10_556 ?
B3 B4 B1 104.6(3) . 10_556 ?
B3 B4 B1 104.6(3) 11_655 10_556 ?
C1 B2 B4 110.7(2) . 10_556 ?
C1 B2 B3 107.5(2) . . ?
B4 B2 B3 61.0(2) 10_556 . ?
C1 B2 B2 56.79(13) . 10_556 ?
B4 B2 B2 107.68(17) 10_556 10_556 ?
B3 B2 B2 59.75(12) . 10_556 ?
C1 B2 B1 58.49(18) . . ?
B4 B2 B1 60.12(18) 10_556 . ?
B3 B2 B1 104.0(2) . . ?
B2 B2 B1 99.43(14) 10_556 . ?
B3 B3 B2 110.74(16) 11_655 . ?
B3 B3 B2 110.74(16) 11_655 10_556 ?
B2 B3 B2 60.5(2) . 10_556 ?
B3 B3 B4 60.65(14) 11_655 10_556 ?
B2 B3 B4 59.46(16) . 10_556 ?
B2 B3 B4 107.0(3) 10_556 10_556 ?
B3 B3 B4 60.65(14) 11_655 . ?
B2 B3 B4 107.0(3) . . ?
B2 B3 B4 59.46(16) 10_556 . ?
B4 B3 B4 105.4(3) 10_556 . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.091



# SQUEEZE RESULTS (Version =  40618)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.011 1196 353 ' '
2 0.500 0.500 -0.007 1196 353 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2418301'
loop_
_audit_author_name
_audit_author_address
'Shenglai Yao'
;Technische Universitaet Berlin
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H96 Al B10 I2 K N4 O4 Si2'
_chemical_formula_weight         1277.44

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'
O O 0.0492 0.0322 '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'
B B 0.0090 0.0039 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.7194(3)
_cell_length_b                   30.6034(7)
_cell_length_c                   15.2868(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.863(2)
_cell_angle_gamma                90
_cell_volume                     6861.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8744
_cell_measurement_theta_min      2.8450
_cell_measurement_theta_max      71.9500

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    8.492
_shelx_estimated_absorpt_T_min   0.245
_shelx_estimated_absorpt_T_max   0.515
_exptl_absorpt_correction_T_min  0.60472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26143
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_full        67.495
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12351
_reflns_number_gt                9680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+13.6661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12351
_refine_ls_number_parameters     669
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
I1 I 0.83522(2) 0.41092(2) 0.48574(2) 0.03782(10) Uani 1 1 d . . . . .
I2 I 0.83494(2) 0.29687(2) 0.61955(2) 0.03808(10) Uani 1 1 d . . . . .
Si2 Si 0.60095(8) 0.37569(4) 0.61933(7) 0.0216(2) Uani 1 1 d . . . . .
Al1 Al 0.77123(9) 0.37536(4) 0.61980(8) 0.0242(3) Uani 1 1 d . . . . .
Si1 Si 0.81841(8) 0.41742(4) 0.75593(8) 0.0217(2) Uani 1 1 d . . . . .
K1 K 0.53814(10) 0.56896(4) 0.93431(8) 0.0519(3) Uani 1 1 d . . . . .
N2 N 0.9124(2) 0.39888(12) 0.8337(2) 0.0256(8) Uani 1 1 d . . . . .
N3 N 0.5294(2) 0.38442(12) 0.5168(2) 0.0233(8) Uani 1 1 d . . . . .
N4 N 0.5355(3) 0.32565(12) 0.5935(2) 0.0266(8) Uani 1 1 d . . . . .
N1 N 0.9102(2) 0.45780(13) 0.7565(2) 0.0265(8) Uani 1 1 d . . . . .
C21 C 0.5176(3) 0.41787(15) 0.4471(3) 0.0265(10) Uani 1 1 d . . . . .
O4 O 1.0554(3) 0.28658(13) 0.3942(3) 0.0552(10) Uani 1 1 d D U . . .
C2 C 0.5724(3) 0.40557(15) 0.7142(3) 0.0245(9) Uani 1 1 d . . . . .
C1 C 0.7170(3) 0.43426(14) 0.8040(3) 0.0228(9) Uani 1 1 d . . . . .
C11 C 0.4310(3) 0.32300(15) 0.4537(3) 0.0309(10) Uani 1 1 d . . . . .
C10 C 0.4972(3) 0.34350(15) 0.5201(3) 0.0263(9) Uani 1 1 d . . . . .
C17 C 0.5236(4) 0.28146(16) 0.6313(3) 0.0345(11) Uani 1 1 d . . . . .
C3 C 0.9618(3) 0.43364(16) 0.8141(3) 0.0270(10) Uani 1 1 d . . . . .
C25 C 0.9265(3) 0.50146(16) 0.7180(3) 0.0335(11) Uani 1 1 d . . . . .
C24 C 0.5752(3) 0.45673(15) 0.4797(3) 0.0322(11) Uani 1 1 d . . . . .
H24A H 0.554262 0.467235 0.535120 0.048 Uiso 1 1 calc R U . . .
H24B H 0.569125 0.480179 0.435911 0.048 Uiso 1 1 calc R U . . .
H24C H 0.639208 0.447844 0.489042 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5805(4) 0.28151(17) 0.7195(3) 0.0394(12) Uani 1 1 d . . . . .
H20A H 0.644035 0.288393 0.710319 0.059 Uiso 1 1 calc R U . . .
H20B H 0.577466 0.252619 0.746734 0.059 Uiso 1 1 calc R U . . .
H20C H 0.556617 0.303537 0.758010 0.059 Uiso 1 1 calc R U . . .
C29 C 0.9363(3) 0.36063(16) 0.8901(3) 0.0322(11) Uani 1 1 d . . . . .
B4 B 0.6420(3) 0.39212(17) 0.8039(3) 0.0230(10) Uani 1 1 d . . . . .
H17 H 0.680435 0.362707 0.783781 0.028 Uiso 1 1 calc R U . . .
C4 C 1.0565(3) 0.44364(16) 0.8511(3) 0.0302(10) Uani 1 1 d . . . . .
C32 C 0.8509(3) 0.33305(17) 0.8891(3) 0.0360(11) Uani 1 1 d . . . . .
H32A H 0.803237 0.349452 0.915916 0.054 Uiso 1 1 calc R U . . .
H32B H 0.864243 0.306102 0.922322 0.054 Uiso 1 1 calc R U . . .
H32C H 0.829767 0.325751 0.828304 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4617(4) 0.29859(17) 0.3854(3) 0.0410(13) Uani 1 1 d . . . . .
H16 H 0.525190 0.294697 0.381272 0.049 Uiso 1 1 calc R U . . .
C5 C 1.1318(3) 0.43220(19) 0.8061(3) 0.0376(12) Uani 1 1 d . . . . .
H5 H 1.123855 0.417260 0.751499 0.045 Uiso 1 1 calc R U . . .
B1 B 0.6341(3) 0.45218(17) 0.7299(3) 0.0237(10) Uani 1 1 d . . . . .
H23 H 0.667915 0.456863 0.667571 0.028 Uiso 1 1 calc R U . . .
B2 B 0.6773(4) 0.47951(18) 0.8441(3) 0.0263(11) Uani 1 1 d . . . . .
H24 H 0.720497 0.509200 0.858504 0.032 Uiso 1 1 calc R U . . .
C9 C 1.0690(4) 0.46536(19) 0.9306(3) 0.0412(13) Uani 1 1 d . . . . .
H9 H 1.017579 0.472550 0.961347 0.049 Uiso 1 1 calc R U . . .
B3 B 0.6841(3) 0.42981(17) 0.9029(3) 0.0249(10) Uani 1 1 d . . . . .
H26 H 0.733121 0.422354 0.961038 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3378(4) 0.32857(18) 0.4595(4) 0.0408(12) Uani 1 1 d . . . . .
H12 H 0.316191 0.345242 0.505875 0.049 Uiso 1 1 calc R U . . .
C26 C 0.8367(4) 0.51429(17) 0.6675(4) 0.0413(12) Uani 1 1 d . . . . .
H26A H 0.818585 0.491589 0.624294 0.062 Uiso 1 1 calc R U . . .
H26B H 0.844329 0.542114 0.637276 0.062 Uiso 1 1 calc R U . . .
H26C H 0.789430 0.517407 0.708549 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4180(4) 0.43181(17) 0.4325(4) 0.0402(12) Uani 1 1 d . . . . .
H22A H 0.380519 0.406578 0.413168 0.060 Uiso 1 1 calc R U . . .
H22B H 0.411799 0.454645 0.387454 0.060 Uiso 1 1 calc R U . . .
H22C H 0.397701 0.443161 0.487535 0.060 Uiso 1 1 calc R U . . .
B6 B 0.5619(4) 0.48588(18) 0.7996(3) 0.0282(11) Uani 1 1 d . . . . .
H30 H 0.541929 0.520368 0.782762 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5518(4) 0.40114(18) 0.3620(3) 0.0439(13) Uani 1 1 d . . . . .
H23A H 0.614113 0.390067 0.373643 0.066 Uiso 1 1 calc R U . . .
H23B H 0.551288 0.425054 0.319318 0.066 Uiso 1 1 calc R U . . .
H23C H 0.511988 0.377544 0.338275 0.066 Uiso 1 1 calc R U . . .
B8 B 0.5015(3) 0.44530(19) 0.7342(3) 0.0288(11) Uani 1 1 d . . . . .
H35 H 0.444604 0.455656 0.685301 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5581(5) 0.24657(18) 0.5725(4) 0.0578(18) Uani 1 1 d . . . . .
H18A H 0.522121 0.247077 0.515525 0.087 Uiso 1 1 calc R U . . .
H18B H 0.552347 0.217857 0.599824 0.087 Uiso 1 1 calc R U . . .
H18C H 0.622331 0.252154 0.563862 0.087 Uiso 1 1 calc R U . . .
B9 B 0.5067(4) 0.39610(19) 0.7940(3) 0.0286(11) Uani 1 1 d . . . . .
H38 H 0.453704 0.369751 0.789759 0.034 Uiso 1 1 calc R U . . .
C30 C 1.0129(4) 0.33465(18) 0.8532(4) 0.0457(14) Uani 1 1 d . . . . .
H30A H 0.994271 0.326055 0.792616 0.069 Uiso 1 1 calc R U . . .
H30B H 1.025697 0.308451 0.889034 0.069 Uiso 1 1 calc R U . . .
H30C H 1.067875 0.352772 0.854408 0.069 Uiso 1 1 calc R U . . .
C27 C 1.0011(4) 0.4986(2) 0.6550(4) 0.0508(15) Uani 1 1 d . . . . .
H27A H 1.058307 0.489384 0.687202 0.076 Uiso 1 1 calc R U . . .
H27B H 1.009487 0.527295 0.628396 0.076 Uiso 1 1 calc R U . . .
H27C H 0.983545 0.477256 0.608815 0.076 Uiso 1 1 calc R U . . .
C28 C 0.9491(5) 0.53511(19) 0.7908(4) 0.0522(15) Uani 1 1 d . . . . .
H28A H 0.904963 0.532624 0.835072 0.078 Uiso 1 1 calc R U . . .
H28B H 0.946235 0.564573 0.765635 0.078 Uiso 1 1 calc R U . . .
H28C H 1.010649 0.529649 0.818348 0.078 Uiso 1 1 calc R U . . .
C47 C 0.9735(4) 0.3099(2) 0.3699(5) 0.0658(15) Uani 1 1 d D U . . .
H47A H 0.943946 0.318697 0.423020 0.079 Uiso 1 1 calc R U . . .
H47B H 0.930525 0.291185 0.333415 0.079 Uiso 1 1 calc R U . . .
C46 C 1.1300(5) 0.2235(2) 0.4559(5) 0.0684(17) Uani 1 1 d D U . . .
H46A H 1.158219 0.219011 0.400819 0.103 Uiso 1 1 calc R U . . .
H46B H 1.119787 0.195123 0.483196 0.103 Uiso 1 1 calc R U . . .
H46C H 1.170514 0.241225 0.495858 0.103 Uiso 1 1 calc R U . . .
B7 B 0.5897(4) 0.46461(18) 0.9096(3) 0.0271(11) Uani 1 1 d . . . . .
H49 H 0.597882 0.491609 0.959115 0.032 Uiso 1 1 calc R U . . .
C31 C 0.9631(4) 0.3748(2) 0.9852(4) 0.0523(15) Uani 1 1 d . . . . .
H31A H 1.021165 0.390637 0.988009 0.079 Uiso 1 1 calc R U . . .
H31B H 0.969519 0.348946 1.023011 0.079 Uiso 1 1 calc R U . . .
H31C H 0.915678 0.393944 1.005342 0.079 Uiso 1 1 calc R U . . .
C45 C 1.0406(5) 0.24661(19) 0.4375(4) 0.0610(14) Uani 1 1 d D U . . .
H45A H 0.998064 0.228072 0.400069 0.073 Uiso 1 1 calc R U . . .
H45B H 1.012950 0.252339 0.493239 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4237(4) 0.2740(2) 0.6467(5) 0.066(2) Uani 1 1 d . . . . .
H19A H 0.401344 0.298697 0.679659 0.100 Uiso 1 1 calc R U . . .
H19B H 0.417940 0.247014 0.680279 0.100 Uiso 1 1 calc R U . . .
H19C H 0.387520 0.271536 0.590060 0.100 Uiso 1 1 calc R U . . .
C48 C 0.9969(6) 0.3495(2) 0.3193(5) 0.079(2) Uani 1 1 d D U . . .
H48A H 1.037319 0.368457 0.356643 0.118 Uiso 1 1 calc R U . . .
H48B H 0.940912 0.365422 0.300118 0.118 Uiso 1 1 calc R U . . .
H48C H 1.027684 0.340574 0.267777 0.118 Uiso 1 1 calc R U . . .
O1 O 0.6796(5) 0.6295(2) 0.9314(4) 0.1014(15) Uani 1 1 d D U . . .
C6 C 1.2186(3) 0.4431(2) 0.8427(4) 0.0484(15) Uani 1 1 d . . . . .
H6 H 1.270555 0.435580 0.812974 0.058 Uiso 1 1 calc R U . . .
B5 B 0.5723(4) 0.40657(18) 0.8970(3) 0.0279(11) Uani 1 1 d . . . . .
H8 H 0.575380 0.374978 0.934094 0.033 Uiso 1 1 calc R U . . .
C8 C 1.1550(4) 0.4767(2) 0.9655(4) 0.0500(15) Uani 1 1 d . . . . .
H8A H 1.162985 0.492454 1.019147 0.060 Uiso 1 1 calc R U . . .
O2 O 0.3856(5) 0.5974(2) 0.8399(4) 0.1015(15) Uani 1 1 d D U . . .
C13 C 0.2769(4) 0.3095(2) 0.3967(5) 0.0581(18) Uani 1 1 d . . . . .
H13 H 0.213261 0.313278 0.399976 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3997(5) 0.28007(19) 0.3236(4) 0.0551(17) Uani 1 1 d . . . . .
H15 H 0.420834 0.263717 0.276570 0.066 Uiso 1 1 calc R U . . .
B10 B 0.4908(4) 0.44564(19) 0.8481(3) 0.0296(12) Uani 1 1 d . . . . .
H13A H 0.417878 0.456249 0.846397 0.036 Uiso 1 1 calc R U . . .
C7 C 1.2296(4) 0.4648(2) 0.9219(4) 0.0519(16) Uani 1 1 d . . . . .
H7 H 1.289204 0.471705 0.946807 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3076(5) 0.2850(2) 0.3296(4) 0.0586(19) Uani 1 1 d . . . . .
H14 H 0.265274 0.271654 0.287531 0.070 Uiso 1 1 calc R U . . .
C38 C 0.7004(7) 0.6090(3) 0.7872(6) 0.093(2) Uani 1 1 d D U . . .
H38A H 0.692243 0.577889 0.799716 0.139 Uiso 1 1 calc R U . . .
H38B H 0.739216 0.612139 0.738534 0.139 Uiso 1 1 calc R U . . .
H38C H 0.640921 0.622389 0.771065 0.139 Uiso 1 1 calc R U . . .
C33 C 0.3176(6) 0.5623(4) 0.8389(6) 0.111(2) Uani 1 1 d D U . . .
H33A H 0.350502 0.534259 0.847501 0.133 Uiso 1 1 calc R U . . .
H33B H 0.281718 0.566540 0.890208 0.133 Uiso 1 1 calc R U . . .
C37 C 0.7413(7) 0.6295(3) 0.8609(5) 0.1065(19) Uani 1 1 d D U . . .
H37A H 0.756904 0.659912 0.846302 0.128 Uiso 1 1 calc R U . . .
H37B H 0.798451 0.614043 0.880971 0.128 Uiso 1 1 calc R U . . .
C35 C 0.3606(8) 0.6423(3) 0.8389(7) 0.117(2) Uani 1 1 d D U . . .
H35A H 0.321747 0.648466 0.784235 0.140 Uiso 1 1 calc R U . . .
H35B H 0.323901 0.648119 0.888981 0.140 Uiso 1 1 calc R U . . .
C36 C 0.4359(8) 0.6710(4) 0.8440(6) 0.115(3) Uani 1 1 d D U . . .
H36A H 0.465220 0.670961 0.903993 0.172 Uiso 1 1 calc R U . . .
H36B H 0.415051 0.700572 0.828284 0.172 Uiso 1 1 calc R U . . .
H36C H 0.479736 0.661275 0.803250 0.172 Uiso 1 1 calc R U . . .
C39 C 0.7310(7) 0.6539(4) 1.0004(6) 0.116(2) Uani 1 1 d D U . . .
H39A H 0.782019 0.636327 1.028267 0.139 Uiso 1 1 calc R U . . .
H39B H 0.755342 0.681378 0.977549 0.139 Uiso 1 1 calc R U . . .
C40 C 0.6657(9) 0.6621(4) 1.0587(9) 0.148(4) Uani 1 1 d D U . . .
H40A H 0.609743 0.672742 1.026312 0.222 Uiso 1 1 calc R U . . .
H40B H 0.688658 0.684288 1.101257 0.222 Uiso 1 1 calc R U . . .
H40C H 0.652599 0.635118 1.089772 0.222 Uiso 1 1 calc R U . . .
O3 O 1.1800(4) 0.3788(2) 0.6135(4) 0.0919(15) Uani 1 1 d D U . . .
C43 C 1.1134(6) 0.3458(3) 0.5998(6) 0.098(2) Uani 1 1 d D U . . .
H43A H 1.107564 0.336410 0.537535 0.118 Uiso 1 1 calc R U . . .
H43B H 1.053380 0.356270 0.615617 0.118 Uiso 1 1 calc R U . . .
C41 C 1.1610(7) 0.4138(3) 0.5543(6) 0.101(2) Uani 1 1 d D U . . .
H41A H 1.097037 0.423479 0.555924 0.121 Uiso 1 1 calc R U . . .
H41B H 1.170424 0.404515 0.493665 0.121 Uiso 1 1 calc R U . . .
C42 C 1.2249(7) 0.4501(3) 0.5823(6) 0.107(3) Uani 1 1 d D U . . .
H42A H 1.203596 0.464706 0.633786 0.160 Uiso 1 1 calc R U . . .
H42B H 1.226900 0.471175 0.534240 0.160 Uiso 1 1 calc R U . . .
H42C H 1.286057 0.438178 0.597159 0.160 Uiso 1 1 calc R U . . .
C44 C 1.1472(7) 0.3084(3) 0.6590(7) 0.107(3) Uani 1 1 d D U . . .
H44A H 1.199820 0.294542 0.635107 0.161 Uiso 1 1 calc R U . . .
H44B H 1.098392 0.286824 0.662198 0.161 Uiso 1 1 calc R U . . .
H44C H 1.165250 0.319651 0.717915 0.161 Uiso 1 1 calc R U . . .
C34 C 0.2572(8) 0.5584(5) 0.7653(7) 0.142(3) Uani 1 1 d D U . . .
H34A H 0.238514 0.587546 0.744151 0.214 Uiso 1 1 calc R U . . .
H34B H 0.203368 0.542024 0.780232 0.214 Uiso 1 1 calc R U . . .
H34C H 0.286617 0.542853 0.719371 0.214 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
I1 Al1 2.5688(13) . ?
I2 Al1 2.5786(13) . ?
Si2 C2 1.795(4) . ?
Si2 N3 1.833(4) . ?
Si2 N4 1.834(4) . ?
Si2 C10 2.283(5) . ?
Si2 Al1 2.5060(17) . ?
Al1 Si1 2.4950(17) . ?
Si1 C1 1.794(4) . ?
Si1 N1 1.830(4) . ?
Si1 N2 1.836(4) . ?
Si1 C3 2.274(5) . ?
K1 O2 2.708(7) . ?
K1 O1 2.790(7) . ?
K1 B5 3.251(5) 3_667 ?
K1 B7 3.324(6) 3_667 ?
K1 B10 3.419(5) 3_667 ?
K1 K1 4.846(3) 3_667 ?
N2 C3 1.337(6) . ?
N2 C29 1.479(6) . ?
N3 C10 1.341(6) . ?
N3 C21 1.477(6) . ?
N4 C10 1.330(6) . ?
N4 C17 1.487(6) . ?
N1 C3 1.336(6) . ?
N1 C25 1.488(6) . ?
C21 C24 1.520(6) . ?
C21 C23 1.522(7) . ?
C21 C22 1.525(7) . ?
O4 C45 1.416(6) . ?
O4 C47 1.424(6) . ?
C2 B9 1.644(7) . ?
C2 B8 1.647(7) . ?
C2 B4 1.691(6) . ?
C2 B1 1.698(7) . ?
C1 B3 1.632(6) . ?
C1 B2 1.642(7) . ?
C1 B1 1.684(6) . ?
C1 B4 1.698(7) . ?
C11 C16 1.390(7) . ?
C11 C12 1.393(7) . ?
C11 C10 1.485(6) . ?
C17 C18 1.512(8) . ?
C17 C20 1.525(7) . ?
C17 C19 1.526(8) . ?
C3 C4 1.492(6) . ?
C25 C27 1.524(7) . ?
C25 C26 1.525(7) . ?
C25 C28 1.532(8) . ?
C29 C32 1.514(7) . ?
C29 C30 1.525(7) . ?
C29 C31 1.536(7) . ?
B4 B5 1.876(7) . ?
B4 B3 1.961(7) . ?
B4 B9 1.988(7) . ?
C4 C9 1.383(7) . ?
C4 C5 1.398(7) . ?
C16 C15 1.377(8) . ?
C5 C6 1.392(7) . ?
B1 B6 1.877(7) . ?
B1 B8 1.970(7) . ?
B1 B2 1.991(7) . ?
B2 B7 1.759(7) . ?
B2 B3 1.765(7) . ?
B2 B6 1.786(7) . ?
C9 C8 1.376(7) . ?
B3 B7 1.761(7) . ?
B3 B5 1.788(7) . ?
C12 C13 1.386(8) . ?
B6 B8 1.784(7) . ?
B6 B10 1.814(8) . ?
B6 B7 1.817(7) . ?
B8 B9 1.760(8) . ?
B8 B10 1.762(7) . ?
B9 B10 1.752(8) . ?
B9 B5 1.804(8) . ?
C47 C48 1.493(8) . ?
C46 C45 1.501(7) . ?
B7 B10 1.763(7) . ?
B7 B5 1.803(8) . ?
O1 C39 1.451(8) . ?
O1 C37 1.466(8) . ?
C6 C7 1.379(8) . ?
B5 B10 1.809(8) . ?
C8 C7 1.380(8) . ?
O2 C35 1.423(8) . ?
O2 C33 1.466(8) . ?
C13 C14 1.375(10) . ?
C15 C14 1.375(10) . ?
C38 C37 1.382(8) . ?
C33 C34 1.379(9) . ?
C35 C36 1.410(9) . ?
C39 C40 1.388(9) . ?
O3 C43 1.412(7) . ?
O3 C41 1.414(7) . ?
C43 C44 1.516(8) . ?
C41 C42 1.494(8) . ?

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
C2 Si2 N3 117.38(19) . . ?
C2 Si2 N4 116.41(19) . . ?
N3 Si2 N4 71.59(17) . . ?
C2 Si2 C10 124.57(19) . . ?
N3 Si2 C10 35.98(16) . . ?
N4 Si2 C10 35.62(16) . . ?
C2 Si2 Al1 107.63(15) . . ?
N3 Si2 Al1 120.36(13) . . ?
N4 Si2 Al1 120.25(14) . . ?
C10 Si2 Al1 127.79(12) . . ?
Si1 Al1 Si2 101.99(6) . . ?
Si1 Al1 I1 110.60(6) . . ?
Si2 Al1 I1 115.49(6) . . ?
Si1 Al1 I2 113.97(6) . . ?
Si2 Al1 I2 111.57(6) . . ?
I1 Al1 I2 103.62(4) . . ?
C1 Si1 N1 116.33(19) . . ?
C1 Si1 N2 115.56(19) . . ?
N1 Si1 N2 71.96(17) . . ?
C1 Si1 C3 123.66(18) . . ?
N1 Si1 C3 35.99(17) . . ?
N2 Si1 C3 36.00(17) . . ?
C1 Si1 Al1 107.89(15) . . ?
N1 Si1 Al1 120.35(13) . . ?
N2 Si1 Al1 121.45(13) . . ?
C3 Si1 Al1 128.45(12) . . ?
O2 K1 O1 111.4(2) . . ?
O2 K1 B5 84.34(16) . 3_667 ?
O1 K1 B5 106.48(17) . 3_667 ?
O2 K1 B7 89.30(16) . 3_667 ?
O1 K1 B7 133.25(17) . 3_667 ?
B5 K1 B7 31.80(13) 3_667 3_667 ?
O2 K1 B10 113.24(16) . 3_667 ?
O1 K1 B10 104.89(16) . 3_667 ?
B5 K1 B10 31.35(13) 3_667 3_667 ?
B7 K1 B10 30.27(12) 3_667 3_667 ?
O2 K1 K1 106.85(15) . 3_667 ?
O1 K1 K1 141.63(14) . 3_667 ?
B5 K1 K1 73.91(10) 3_667 3_667 ?
B7 K1 K1 42.97(10) 3_667 3_667 ?
B10 K1 K1 55.30(10) 3_667 3_667 ?
C3 N2 C29 130.8(4) . . ?
C3 N2 Si1 90.2(3) . . ?
C29 N2 Si1 138.7(3) . . ?
C10 N3 C21 130.8(4) . . ?
C10 N3 Si2 90.6(3) . . ?
C21 N3 Si2 137.9(3) . . ?
C10 N4 C17 130.2(4) . . ?
C10 N4 Si2 90.9(3) . . ?
C17 N4 Si2 138.8(3) . . ?
C3 N1 C25 131.0(4) . . ?
C3 N1 Si1 90.4(3) . . ?
C25 N1 Si1 138.5(3) . . ?
N3 C21 C24 106.1(3) . . ?
N3 C21 C23 110.9(4) . . ?
C24 C21 C23 109.1(4) . . ?
N3 C21 C22 110.6(4) . . ?
C24 C21 C22 109.3(4) . . ?
C23 C21 C22 110.7(4) . . ?
C45 O4 C47 113.3(5) . . ?
B9 C2 B8 64.7(3) . . ?
B9 C2 B4 73.2(3) . . ?
B8 C2 B4 112.3(4) . . ?
B9 C2 B1 112.7(4) . . ?
B8 C2 B1 72.2(3) . . ?
B4 C2 B1 79.0(3) . . ?
B9 C2 Si2 134.6(3) . . ?
B8 C2 Si2 136.2(3) . . ?
B4 C2 Si2 111.3(3) . . ?
B1 C2 Si2 112.5(3) . . ?
B3 C1 B2 65.3(3) . . ?
B3 C1 B1 113.3(3) . . ?
B2 C1 B1 73.5(3) . . ?
B3 C1 B4 72.1(3) . . ?
B2 C1 B4 112.9(3) . . ?
B1 C1 B4 79.2(3) . . ?
B3 C1 Si1 132.7(3) . . ?
B2 C1 Si1 136.9(3) . . ?
B1 C1 Si1 113.5(3) . . ?
B4 C1 Si1 110.2(3) . . ?
C16 C11 C12 119.8(5) . . ?
C16 C11 C10 120.3(5) . . ?
C12 C11 C10 119.9(4) . . ?
N4 C10 N3 106.8(4) . . ?
N4 C10 C11 127.6(4) . . ?
N3 C10 C11 125.6(4) . . ?
N4 C10 Si2 53.4(2) . . ?
N3 C10 Si2 53.4(2) . . ?
C11 C10 Si2 178.5(4) . . ?
N4 C17 C18 110.7(4) . . ?
N4 C17 C20 105.6(4) . . ?
C18 C17 C20 109.8(5) . . ?
N4 C17 C19 110.1(5) . . ?
C18 C17 C19 111.3(5) . . ?
C20 C17 C19 109.2(5) . . ?
N1 C3 N2 107.4(4) . . ?
N1 C3 C4 126.7(4) . . ?
N2 C3 C4 125.9(4) . . ?
N1 C3 Si1 53.6(2) . . ?
N2 C3 Si1 53.8(2) . . ?
C4 C3 Si1 178.9(4) . . ?
N1 C25 C27 110.3(4) . . ?
N1 C25 C26 105.6(4) . . ?
C27 C25 C26 109.6(5) . . ?
N1 C25 C28 110.4(4) . . ?
C27 C25 C28 112.0(5) . . ?
C26 C25 C28 108.7(5) . . ?
N2 C29 C32 106.2(4) . . ?
N2 C29 C30 110.1(4) . . ?
C32 C29 C30 110.2(4) . . ?
N2 C29 C31 110.9(4) . . ?
C32 C29 C31 108.3(4) . . ?
C30 C29 C31 111.0(4) . . ?
C2 B4 C1 99.5(3) . . ?
C2 B4 B5 103.0(3) . . ?
C1 B4 B5 102.6(3) . . ?
C2 B4 B3 127.8(4) . . ?
C1 B4 B3 52.4(2) . . ?
B5 B4 B3 55.5(3) . . ?
C2 B4 B9 52.3(3) . . ?
C1 B4 B9 126.9(4) . . ?
B5 B4 B9 55.6(3) . . ?
B3 B4 B9 105.8(3) . . ?
C9 C4 C5 120.1(5) . . ?
C9 C4 C3 118.8(4) . . ?
C5 C4 C3 121.1(4) . . ?
C15 C16 C11 119.9(6) . . ?
C6 C5 C4 118.8(5) . . ?
C1 B1 C2 99.8(3) . . ?
C1 B1 B6 102.1(3) . . ?
C2 B1 B6 102.7(3) . . ?
C1 B1 B8 127.3(4) . . ?
C2 B1 B8 52.7(3) . . ?
B6 B1 B8 55.2(3) . . ?
C1 B1 B2 52.3(2) . . ?
C2 B1 B2 127.1(4) . . ?
B6 B1 B2 54.9(3) . . ?
B8 B1 B2 105.0(3) . . ?
C1 B2 B7 107.2(4) . . ?
C1 B2 B3 57.1(3) . . ?
B7 B2 B3 60.0(3) . . ?
C1 B2 B6 107.9(3) . . ?
B7 B2 B6 61.6(3) . . ?
B3 B2 B6 107.4(4) . . ?
C1 B2 B1 54.2(2) . . ?
B7 B2 B1 101.3(3) . . ?
B3 B2 B1 94.9(3) . . ?
B6 B2 B1 59.3(3) . . ?
C8 C9 C4 120.7(5) . . ?
C1 B3 B7 107.5(4) . . ?
C1 B3 B2 57.6(3) . . ?
B7 B3 B2 59.8(3) . . ?
C1 B3 B5 109.3(4) . . ?
B7 B3 B5 61.1(3) . . ?
B2 B3 B5 107.8(4) . . ?
C1 B3 B4 55.5(3) . . ?
B7 B3 B4 101.6(3) . . ?
B2 B3 B4 96.5(3) . . ?
B5 B3 B4 59.8(3) . . ?
C13 C12 C11 119.1(6) . . ?
B8 B6 B2 123.4(4) . . ?
B8 B6 B10 58.6(3) . . ?
B2 B6 B10 109.5(4) . . ?
B8 B6 B7 109.4(4) . . ?
B2 B6 B7 58.5(3) . . ?
B10 B6 B7 58.1(3) . . ?
B8 B6 B1 65.0(3) . . ?
B2 B6 B1 65.8(3) . . ?
B10 B6 B1 103.5(4) . . ?
B7 B6 B1 103.6(3) . . ?
C2 B8 B9 57.6(3) . . ?
C2 B8 B10 107.4(4) . . ?
B9 B8 B10 59.7(3) . . ?
C2 B8 B6 108.9(4) . . ?
B9 B8 B6 107.9(4) . . ?
B10 B8 B6 61.5(3) . . ?
C2 B8 B1 55.1(3) . . ?
B9 B8 B1 96.3(3) . . ?
B10 B8 B1 101.8(3) . . ?
B6 B8 B1 59.8(3) . . ?
C2 B9 B10 107.9(4) . . ?
C2 B9 B8 57.7(3) . . ?
B10 B9 B8 60.2(3) . . ?
C2 B9 B5 108.1(4) . . ?
B10 B9 B5 61.1(3) . . ?
B8 B9 B5 107.3(4) . . ?
C2 B9 B4 54.5(3) . . ?
B10 B9 B4 100.9(3) . . ?
B8 B9 B4 95.2(3) . . ?
B5 B9 B4 59.1(3) . . ?
O4 C47 C48 108.4(6) . . ?
B2 B7 B3 60.2(3) . . ?
B2 B7 B10 113.2(4) . . ?
B3 B7 B10 112.9(4) . . ?
B2 B7 B5 107.4(4) . . ?
B3 B7 B5 60.2(3) . . ?
B10 B7 B5 61.0(3) . . ?
B2 B7 B6 59.9(3) . . ?
B3 B7 B6 106.2(4) . . ?
B10 B7 B6 60.9(3) . . ?
B5 B7 B6 103.6(4) . . ?
B2 B7 K1 167.4(3) . 3_667 ?
B3 B7 K1 110.6(3) . 3_667 ?
B10 B7 K1 77.8(3) . 3_667 ?
B5 B7 K1 71.9(2) . 3_667 ?
B6 B7 K1 132.7(3) . 3_667 ?
O4 C45 C46 109.1(5) . . ?
C39 O1 C37 102.5(7) . . ?
C39 O1 K1 132.3(6) . . ?
C37 O1 K1 121.4(5) . . ?
C7 C6 C5 120.3(5) . . ?
B3 B5 B7 58.7(3) . . ?
B3 B5 B9 122.5(4) . . ?
B7 B5 B9 109.2(4) . . ?
B3 B5 B10 109.4(4) . . ?
B7 B5 B10 58.4(3) . . ?
B9 B5 B10 58.0(3) . . ?
B3 B5 B4 64.7(3) . . ?
B7 B5 B4 103.4(3) . . ?
B9 B5 B4 65.3(3) . . ?
B10 B5 B4 103.2(3) . . ?
B3 B5 K1 112.8(3) . 3_667 ?
B7 B5 K1 76.3(2) . 3_667 ?
B9 B5 K1 117.8(3) . 3_667 ?
B10 B5 K1 79.5(2) . 3_667 ?
B4 B5 K1 176.8(3) . 3_667 ?
C9 C8 C7 119.3(5) . . ?
C35 O2 C33 122.0(8) . . ?
C35 O2 K1 121.2(6) . . ?
C33 O2 K1 107.8(5) . . ?
C14 C13 C12 120.8(6) . . ?
C14 C15 C16 120.5(6) . . ?
B9 B10 B8 60.1(3) . . ?
B9 B10 B7 113.6(4) . . ?
B8 B10 B7 113.0(4) . . ?
B9 B10 B5 60.9(3) . . ?
B8 B10 B5 107.0(4) . . ?
B7 B10 B5 60.6(3) . . ?
B9 B10 B6 106.9(4) . . ?
B8 B10 B6 59.8(3) . . ?
B7 B10 B6 61.0(3) . . ?
B5 B10 B6 103.4(4) . . ?
B9 B10 K1 112.3(3) . 3_667 ?
B8 B10 K1 171.9(4) . 3_667 ?
B7 B10 K1 71.9(2) . 3_667 ?
B5 B10 K1 69.2(2) . 3_667 ?
B6 B10 K1 127.6(3) . 3_667 ?
C6 C7 C8 120.8(5) . . ?
C15 C14 C13 119.8(5) . . ?
C34 C33 O2 117.7(9) . . ?
C38 C37 O1 110.2(8) . . ?
C36 C35 O2 113.5(9) . . ?
C40 C39 O1 102.4(9) . . ?
C43 O3 C41 110.5(7) . . ?
O3 C43 C44 105.3(7) . . ?
O3 C41 C42 107.1(8) . . ?

_refine_diff_density_max         1.238
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.095



# SQUEEZE RESULTS (Version =  40618)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.241 0.707 0.715 107 4 ' '
2 0.259 0.207 0.785 108 4 ' '
3 0.741 0.793 0.215 107 4 ' '
4 0.759 0.293 0.285 108 4 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2418298'
loop_
_audit_author_name
_audit_author_address
'Shenglai Yao'
;Technische Universitaet Berlin
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;
_audit_creation_date             2025-01-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.11.29 svn.rc9064207 for OlexSys, GUI svn.r7097)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H56 Al B10 I2 N4 Si2, 2(C7 H8), 2.35[C7H8]'
_chemical_formula_sum            'C46 H72 Al B10 I2 N4 Si2'
_chemical_formula_weight         1126.13
_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'
B B 0.0090 0.0039 '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      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                   14.6482(7)
_cell_length_b                   14.8290(7)
_cell_length_c                   18.4781(10)
_cell_angle_alpha                105.669(4)
_cell_angle_beta                 106.625(5)
_cell_angle_gamma                100.731(4)
_cell_volume                     3548.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.2(4)
_cell_measurement_reflns_used    7019
_cell_measurement_theta_min      3.1970
_cell_measurement_theta_max      72.4460
_shelx_estimated_absorpt_T_max   0.489
_shelx_estimated_absorpt_T_min   0.326
_exptl_absorpt_coefficient_mu    7.600
_exptl_absorpt_correction_T_min  0.30943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26771
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.972
_diffrn_reflns_theta_min         3.230
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9866
_reflns_number_total             13734
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         13734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      0.975
_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)+(0.0843P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1537
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C38(H38), C39(H39), C35(H35), C36(H36), C37(H37), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46)
2.b Fitted hexagon refined as free rotating group:
 C38(C39,C34,C35,C36,C37)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C)
2.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5A), B6(H6A), B7(H7A), B8(H8A), B9(H9A),
 B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.39933(3) 0.17264(2) 0.10231(2) 0.04764(12) Uani 1 1 d . . . . .
I2 I 0.45238(2) 0.25907(2) 0.34311(2) 0.04006(11) Uani 1 1 d . . . . .
Si1 Si 0.51265(9) 0.47293(8) 0.24016(7) 0.0262(3) Uani 1 1 d . . . . .
Si2 Si 0.69103(9) 0.31608(8) 0.26520(7) 0.0267(3) Uani 1 1 d . . . . .
Al1 Al 0.51135(9) 0.30270(9) 0.23676(8) 0.0285(3) Uani 1 1 d . . . . .
N1 N 0.4518(3) 0.5461(3) 0.2961(2) 0.0267(8) Uani 1 1 d . . . . .
N2 N 0.4182(3) 0.5010(3) 0.1685(2) 0.0294(8) Uani 1 1 d . . . . .
N3 N 0.7606(3) 0.2709(2) 0.3389(2) 0.0296(8) Uani 1 1 d . . . . .
N4 N 0.7341(3) 0.2204(2) 0.2121(2) 0.0280(8) Uani 1 1 d . . . . .
C1 C 0.6391(3) 0.5381(3) 0.2558(3) 0.0286(9) Uani 1 1 d . . . . .
C2 C 0.7534(3) 0.4394(3) 0.2735(3) 0.0286(9) Uani 1 1 d . . . . .
C3 C 0.3899(3) 0.5471(3) 0.2280(3) 0.0280(9) Uani 1 1 d . . . . .
C4 C 0.3060(3) 0.5923(3) 0.2194(3) 0.0316(10) Uani 1 1 d . . . . .
C5 C 0.2153(4) 0.5417(4) 0.2186(3) 0.0428(12) Uani 1 1 d . . . . .
H5 H 0.2056 0.4779 0.2217 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1391(4) 0.5862(5) 0.2132(4) 0.0595(17) Uani 1 1 d . . . . .
H6 H 0.0763 0.5517 0.2110 0.071 Uiso 1 1 calc R U . . .
C7 C 0.1539(5) 0.6789(5) 0.2111(5) 0.0667(19) Uani 1 1 d . . . . .
H7 H 0.1018 0.7091 0.2087 0.080 Uiso 1 1 calc R U . . .
C8 C 0.2434(5) 0.7289(4) 0.2122(4) 0.0576(16) Uani 1 1 d . . . . .
H8 H 0.2527 0.7931 0.2102 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3205(4) 0.6861(4) 0.2164(3) 0.0396(11) Uani 1 1 d . . . . .
H9 H 0.3825 0.7208 0.2173 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7743(3) 0.2044(3) 0.2802(3) 0.0326(10) Uani 1 1 d . . . . .
C11 C 0.8240(4) 0.1268(3) 0.2913(3) 0.0370(11) Uani 1 1 d . . . . .
C12 C 0.7674(4) 0.0355(4) 0.2826(4) 0.0483(14) Uani 1 1 d . . . . .
H12 H 0.6973 0.0213 0.2687 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8154(4) -0.0343(4) 0.2947(4) 0.0558(16) Uani 1 1 d . . . . .
H13 H 0.7777 -0.0971 0.2886 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9159(5) -0.0141(4) 0.3150(5) 0.0620(18) Uani 1 1 d . . . . .
H14 H 0.9476 -0.0624 0.3240 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9723(4) 0.0766(4) 0.3227(4) 0.0594(18) Uani 1 1 d . . . . .
H15 H 1.0423 0.0902 0.3365 0.071 Uiso 1 1 calc R U . . .
C16 C 0.9255(4) 0.1472(4) 0.3101(4) 0.0449(13) Uani 1 1 d . . . . .
H16 H 0.9632 0.2092 0.3145 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7867(4) 0.2852(3) 0.4267(3) 0.0340(10) Uani 1 1 d . . . . .
C18 C 0.8977(4) 0.3064(4) 0.4665(3) 0.0473(13) Uani 1 1 d . . . . .
H18A H 0.9175 0.2472 0.4479 0.071 Uiso 1 1 calc R U . . .
H18B H 0.9154 0.3272 0.5250 0.071 Uiso 1 1 calc R U . . .
H18C H 0.9322 0.3584 0.4523 0.071 Uiso 1 1 calc R U . . .
C19 C 0.7285(4) 0.1960(4) 0.4376(4) 0.0483(13) Uani 1 1 d . . . . .
H19A H 0.6579 0.1801 0.4056 0.072 Uiso 1 1 calc R U . . .
H19B H 0.7369 0.2106 0.4945 0.072 Uiso 1 1 calc R U . . .
H19C H 0.7535 0.1403 0.4198 0.072 Uiso 1 1 calc R U . . .
C20 C 0.7547(4) 0.3745(4) 0.4609(3) 0.0409(12) Uani 1 1 d . . . . .
H20A H 0.7908 0.4308 0.4522 0.061 Uiso 1 1 calc R U . . .
H20B H 0.7697 0.3885 0.5187 0.061 Uiso 1 1 calc R U . . .
H20C H 0.6831 0.3615 0.4339 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7230(4) 0.1655(4) 0.1284(3) 0.0416(12) Uani 1 1 d . . . . .
C22 C 0.6492(5) 0.0626(4) 0.0991(4) 0.0616(18) Uani 1 1 d . . . . .
H22A H 0.6783 0.0238 0.1297 0.092 Uiso 1 1 calc R U . . .
H22B H 0.6354 0.0301 0.0418 0.092 Uiso 1 1 calc R U . . .
H22C H 0.5871 0.0686 0.1074 0.092 Uiso 1 1 calc R U . . .
C23 C 0.8244(5) 0.1586(5) 0.1233(4) 0.0649(19) Uani 1 1 d . . . . .
H23A H 0.8714 0.2242 0.1461 0.097 Uiso 1 1 calc R U . . .
H23B H 0.8171 0.1293 0.0669 0.097 Uiso 1 1 calc R U . . .
H23C H 0.8495 0.1179 0.1536 0.097 Uiso 1 1 calc R U . . .
C24 C 0.6809(4) 0.2235(4) 0.0773(3) 0.0460(13) Uani 1 1 d . . . . .
H24A H 0.6180 0.2309 0.0830 0.069 Uiso 1 1 calc R U . . .
H24B H 0.6694 0.1887 0.0208 0.069 Uiso 1 1 calc R U . . .
H24C H 0.7283 0.2881 0.0952 0.069 Uiso 1 1 calc R U . . .
C25 C 0.4536(3) 0.5832(3) 0.3804(3) 0.0305(10) Uani 1 1 d . . . . .
C26 C 0.5490(4) 0.5748(4) 0.4336(3) 0.0363(11) Uani 1 1 d . . . . .
H26A H 0.5482 0.5060 0.4199 0.054 Uiso 1 1 calc R U . . .
H26B H 0.5552 0.6011 0.4900 0.054 Uiso 1 1 calc R U . . .
H26C H 0.6056 0.6120 0.4254 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3649(4) 0.5196(4) 0.3890(3) 0.0441(12) Uani 1 1 d . . . . .
H27A H 0.3624 0.4507 0.3681 0.066 Uiso 1 1 calc R U . . .
H27B H 0.3033 0.5298 0.3585 0.066 Uiso 1 1 calc R U . . .
H27C H 0.3722 0.5377 0.4458 0.066 Uiso 1 1 calc R U . . .
C28 C 0.4532(5) 0.6906(4) 0.4038(3) 0.0492(14) Uani 1 1 d . . . . .
H28A H 0.4611 0.7155 0.4607 0.074 Uiso 1 1 calc R U . . .
H28B H 0.3901 0.6956 0.3707 0.074 Uiso 1 1 calc R U . . .
H28C H 0.5083 0.7292 0.3949 0.074 Uiso 1 1 calc R U . . .
C29 C 0.3701(3) 0.4712(4) 0.0799(3) 0.0345(10) Uani 1 1 d . . . . .
C30 C 0.2687(4) 0.3988(4) 0.0521(3) 0.0496(14) Uani 1 1 d . . . . .
H30A H 0.2750 0.3453 0.0731 0.074 Uiso 1 1 calc R U . . .
H30B H 0.2413 0.3724 -0.0068 0.074 Uiso 1 1 calc R U . . .
H30C H 0.2241 0.4318 0.0721 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3643(4) 0.5605(4) 0.0543(3) 0.0481(13) Uani 1 1 d . . . . .
H31A H 0.3168 0.5899 0.0729 0.072 Uiso 1 1 calc R U . . .
H31B H 0.3424 0.5404 -0.0044 0.072 Uiso 1 1 calc R U . . .
H31C H 0.4301 0.6084 0.0782 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4366(4) 0.4204(4) 0.0444(3) 0.0375(11) Uani 1 1 d . . . . .
H32A H 0.5027 0.4665 0.0626 0.056 Uiso 1 1 calc R U . . .
H32B H 0.4076 0.3974 -0.0144 0.056 Uiso 1 1 calc R U . . .
H32C H 0.4425 0.3646 0.0623 0.056 Uiso 1 1 calc R U . . .
B1 B 0.7286(4) 0.5328(3) 0.3382(3) 0.0277(11) Uani 1 1 d . . . . .
H1 H 0.6921 0.5033 0.3760 0.033 Uiso 1 1 calc R U . . .
B2 B 0.7135(4) 0.6466(4) 0.3162(3) 0.0320(11) Uani 1 1 d . . . . .
H2 H 0.6843 0.7032 0.3486 0.038 Uiso 1 1 calc R U . . .
B3 B 0.6878(4) 0.6039(4) 0.2102(4) 0.0353(12) Uani 1 1 d . . . . .
H3 H 0.6400 0.6290 0.1651 0.042 Uiso 1 1 calc R U . . .
B4 B 0.6951(4) 0.4747(4) 0.1957(3) 0.0293(11) Uani 1 1 d . . . . .
H4 H 0.6379 0.4098 0.1459 0.035 Uiso 1 1 calc R U . . .
B5 B 0.8307(4) 0.4811(4) 0.2335(3) 0.0321(12) Uani 1 1 d . . . . .
H5A H 0.8689 0.4333 0.2026 0.039 Uiso 1 1 calc R U . . .
B6 B 0.8547(4) 0.5233(4) 0.3395(3) 0.0306(11) Uani 1 1 d . . . . .
H6A H 0.9098 0.5057 0.3858 0.037 Uiso 1 1 calc R U . . .
B7 B 0.8333(4) 0.6409(4) 0.3649(4) 0.0371(13) Uani 1 1 d . . . . .
H7A H 0.8745 0.6930 0.4279 0.045 Uiso 1 1 calc R U . . .
B8 B 0.8085(4) 0.6776(4) 0.2787(4) 0.0367(12) Uani 1 1 d . . . . .
H8A H 0.8380 0.7544 0.2819 0.044 Uiso 1 1 calc R U . . .
B9 B 0.7939(4) 0.5719(4) 0.1955(4) 0.0362(12) Uani 1 1 d . . . . .
H9A H 0.8072 0.5755 0.1395 0.043 Uiso 1 1 calc R U . . .
B10 B 0.8909(4) 0.6060(4) 0.2920(4) 0.0399(13) Uani 1 1 d . . . . .
H10 H 0.9713 0.6386 0.3036 0.048 Uiso 1 1 calc R U . . .
C33 C 0.1158(9) 0.2429(8) 0.1652(6) 0.138(5) Uani 1 1 d . . . . .
H33A H 0.1829 0.2423 0.1661 0.207 Uiso 1 1 calc R U . . .
H33B H 0.0893 0.2790 0.1309 0.207 Uiso 1 1 calc R U . . .
H33C H 0.0727 0.1756 0.1438 0.207 Uiso 1 1 calc R U . . .
C38 C 0.0729(3) 0.4037(3) 0.3414(3) 0.073(2) Uani 1 1 d G . . . .
H38 H 0.0387 0.4514 0.3521 0.088 Uiso 1 1 calc R U . . .
C39 C 0.0696(3) 0.3605(3) 0.2636(3) 0.0570(16) Uani 1 1 d G . . . .
H39 H 0.0331 0.3786 0.2210 0.068 Uiso 1 1 calc R U . . .
C34 C 0.1197(3) 0.2908(3) 0.2480(3) 0.0641(19) Uani 1 1 d G . . . .
C35 C 0.1731(3) 0.2644(3) 0.3102(4) 0.085(3) Uani 1 1 d G . . . .
H35 H 0.2073 0.2167 0.2995 0.102 Uiso 1 1 calc R U . . .
C36 C 0.1764(3) 0.3076(4) 0.3880(3) 0.093(3) Uani 1 1 d G . . . .
H36 H 0.2130 0.2895 0.4306 0.111 Uiso 1 1 calc R U . . .
C37 C 0.1263(4) 0.3773(4) 0.4036(2) 0.083(3) Uani 1 1 d G . . . .
H37 H 0.1286 0.4068 0.4568 0.100 Uiso 1 1 calc R U . . .
C40 C 0.5265(8) -0.0244(7) 0.3997(6) 0.104(3) Uani 1 1 d . . . . .
H40A H 0.5202 0.0421 0.4109 0.157 Uiso 1 1 calc R U . . .
H40B H 0.5908 -0.0231 0.4360 0.157 Uiso 1 1 calc R U . . .
H40C H 0.4728 -0.0657 0.4082 0.157 Uiso 1 1 calc R U . . .
C41 C 0.5202(5) -0.0655(4) 0.3138(5) 0.0621(17) Uani 1 1 d . . . . .
C42 C 0.5685(5) -0.1361(5) 0.2928(5) 0.068(2) Uani 1 1 d . . . . .
H42 H 0.6056 -0.1571 0.3332 0.082 Uiso 1 1 calc R U . . .
C43 C 0.5631(5) -0.1753(4) 0.2153(6) 0.072(2) Uani 1 1 d . . . . .
H43 H 0.5954 -0.2240 0.2021 0.087 Uiso 1 1 calc R U . . .
C44 C 0.5118(5) -0.1451(5) 0.1566(5) 0.077(2) Uani 1 1 d . . . . .
H44 H 0.5072 -0.1734 0.1026 0.093 Uiso 1 1 calc R U . . .
C45 C 0.4672(6) -0.0740(5) 0.1763(5) 0.076(2) Uani 1 1 d . . . . .
H45 H 0.4334 -0.0514 0.1358 0.091 Uiso 1 1 calc R U . . .
C46 C 0.4702(5) -0.0345(5) 0.2531(5) 0.072(2) Uani 1 1 d . . . . .
H46 H 0.4379 0.0144 0.2652 0.086 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
I1 Al1 2.5466(13) . ?
I2 Al1 2.5448(14) . ?
Si1 Al1 2.5046(17) . ?
Si1 N1 1.823(3) . ?
Si1 N2 1.818(4) . ?
Si1 C1 1.823(5) . ?
Si2 Al1 2.4901(17) . ?
Si2 N3 1.815(4) . ?
Si2 N4 1.818(3) . ?
Si2 C2 1.831(4) . ?
N1 C3 1.331(6) . ?
N1 C25 1.495(5) . ?
N2 C3 1.345(5) . ?
N2 C29 1.486(6) . ?
N3 C10 1.345(5) . ?
N3 C17 1.502(6) . ?
N4 C10 1.333(6) . ?
N4 C21 1.486(6) . ?
C1 B1 1.733(7) . ?
C1 B2 1.645(7) . ?
C1 B3 1.644(7) . ?
C1 B4 1.742(6) . ?
C2 B1 1.739(6) . ?
C2 B4 1.714(7) . ?
C2 B5 1.636(7) . ?
C2 B6 1.642(7) . ?
C3 C4 1.495(6) . ?
C4 C5 1.394(6) . ?
C4 C9 1.386(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.500(6) . ?
C11 C12 1.392(7) . ?
C11 C16 1.379(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.362(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.512(7) . ?
C17 C19 1.528(7) . ?
C17 C20 1.523(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.548(8) . ?
C21 C23 1.536(7) . ?
C21 C24 1.521(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 C26 1.510(7) . ?
C25 C27 1.531(7) . ?
C25 C28 1.535(6) . ?
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 C30 1.515(7) . ?
C29 C31 1.529(7) . ?
C29 C32 1.523(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 H1 1.1200 . ?
B1 B2 1.876(7) . ?
B1 B6 1.873(7) . ?
B1 B7 1.841(7) . ?
B2 H2 1.1200 . ?
B2 B3 1.790(8) . ?
B2 B7 1.757(8) . ?
B2 B8 1.764(8) . ?
B3 H3 1.1200 . ?
B3 B4 1.889(7) . ?
B3 B8 1.782(8) . ?
B3 B9 1.778(7) . ?
B4 H4 1.1200 . ?
B4 B5 1.882(7) . ?
B4 B9 1.844(8) . ?
B5 H5A 1.1200 . ?
B5 B6 1.793(8) . ?
B5 B9 1.777(8) . ?
B5 B10 1.772(8) . ?
B6 H6A 1.1200 . ?
B6 B7 1.791(7) . ?
B6 B10 1.778(8) . ?
B7 H7A 1.1200 . ?
B7 B8 1.781(9) . ?
B7 B10 1.796(8) . ?
B8 H8A 1.1200 . ?
B8 B9 1.803(8) . ?
B8 B10 1.758(8) . ?
B9 H9A 1.1200 . ?
B9 B10 1.803(9) . ?
B10 H10 1.1200 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.482(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C38 C37 1.3900 . ?
C39 H39 0.9500 . ?
C39 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.508(11) . ?
C41 C42 1.400(9) . ?
C41 C46 1.391(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.365(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.362(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.366(11) . ?
C46 H46 0.9500 . ?

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 Al1 123.03(13) . . ?
N2 Si1 Al1 123.58(13) . . ?
N2 Si1 N1 72.31(16) . . ?
N2 Si1 C1 113.3(2) . . ?
C1 Si1 Al1 107.45(14) . . ?
C1 Si1 N1 113.90(18) . . ?
N3 Si2 Al1 122.08(13) . . ?
N3 Si2 N4 72.56(17) . . ?
N3 Si2 C2 114.2(2) . . ?
N4 Si2 Al1 122.48(13) . . ?
N4 Si2 C2 114.31(18) . . ?
C2 Si2 Al1 107.84(14) . . ?
I2 Al1 I1 106.37(5) . . ?
Si1 Al1 I1 113.15(6) . . ?
Si1 Al1 I2 112.53(5) . . ?
Si2 Al1 I1 112.99(5) . . ?
Si2 Al1 I2 112.10(6) . . ?
Si2 Al1 Si1 99.84(6) . . ?
C3 N1 Si1 90.5(3) . . ?
C3 N1 C25 130.4(3) . . ?
C25 N1 Si1 138.7(3) . . ?
C3 N2 Si1 90.3(3) . . ?
C3 N2 C29 130.3(4) . . ?
C29 N2 Si1 138.2(3) . . ?
C10 N3 Si2 90.2(3) . . ?
C10 N3 C17 130.4(4) . . ?
C17 N3 Si2 139.0(3) . . ?
C10 N4 Si2 90.4(3) . . ?
C10 N4 C21 129.8(4) . . ?
C21 N4 Si2 139.3(3) . . ?
B1 C1 Si1 113.9(3) . . ?
B1 C1 B4 87.7(3) . . ?
B2 C1 Si1 133.1(3) . . ?
B2 C1 B1 67.4(3) . . ?
B2 C1 B4 111.7(4) . . ?
B3 C1 Si1 134.1(4) . . ?
B3 C1 B1 112.0(4) . . ?
B3 C1 B2 65.9(3) . . ?
B3 C1 B4 67.7(3) . . ?
B4 C1 Si1 115.2(3) . . ?
B1 C2 Si2 114.6(3) . . ?
B4 C2 Si2 113.7(3) . . ?
B4 C2 B1 88.4(3) . . ?
B5 C2 Si2 133.1(3) . . ?
B5 C2 B1 112.3(3) . . ?
B5 C2 B4 68.3(3) . . ?
B5 C2 B6 66.3(3) . . ?
B6 C2 Si2 133.3(4) . . ?
B6 C2 B1 67.2(3) . . ?
B6 C2 B4 113.0(4) . . ?
N1 C3 N2 106.8(4) . . ?
N1 C3 C4 126.6(4) . . ?
N2 C3 C4 126.6(4) . . ?
C5 C4 C3 119.7(4) . . ?
C9 C4 C3 119.9(4) . . ?
C9 C4 C5 120.3(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(6) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(6) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 119.2(5) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N3 C10 C11 125.4(5) . . ?
N4 C10 N3 106.8(4) . . ?
N4 C10 C11 127.8(4) . . ?
C12 C11 C10 119.7(4) . . ?
C16 C11 C10 119.4(4) . . ?
C16 C11 C12 120.9(5) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.5(5) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 119.6(5) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N3 C17 C18 110.0(4) . . ?
N3 C17 C19 110.2(4) . . ?
N3 C17 C20 104.8(4) . . ?
C18 C17 C19 112.2(4) . . ?
C18 C17 C20 109.5(4) . . ?
C20 C17 C19 110.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C22 109.9(4) . . ?
N4 C21 C23 110.5(4) . . ?
N4 C21 C24 106.2(4) . . ?
C23 C21 C22 110.9(5) . . ?
C24 C21 C22 109.6(5) . . ?
C24 C21 C23 109.6(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 106.3(3) . . ?
N1 C25 C27 110.0(4) . . ?
N1 C25 C28 110.5(4) . . ?
C26 C25 C27 109.5(4) . . ?
C26 C25 C28 109.5(4) . . ?
C27 C25 C28 110.9(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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 109.8(4) . . ?
N2 C29 C31 110.9(4) . . ?
N2 C29 C32 105.7(4) . . ?
C30 C29 C31 112.1(5) . . ?
C30 C29 C32 108.9(4) . . ?
C32 C29 C31 109.3(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 B1 C2 88.8(3) . . ?
C1 B1 H1 109.9 . . ?
C1 B1 B2 54.0(3) . . ?
C1 B1 B6 123.2(4) . . ?
C1 B1 B7 103.9(4) . . ?
C2 B1 H1 110.1 . . ?
C2 B1 B2 122.3(4) . . ?
C2 B1 B6 53.9(2) . . ?
C2 B1 B7 104.3(3) . . ?
B2 B1 H1 122.8 . . ?
B6 B1 H1 121.9 . . ?
B6 B1 B2 107.4(3) . . ?
B7 B1 H1 131.6 . . ?
B7 B1 B2 56.4(3) . . ?
B7 B1 B6 57.6(3) . . ?
C1 B2 B1 58.6(3) . . ?
C1 B2 H2 120.9 . . ?
C1 B2 B3 57.0(3) . . ?
C1 B2 B7 111.7(3) . . ?
C1 B2 B8 108.2(4) . . ?
B1 B2 H2 126.3 . . ?
B3 B2 B1 99.6(3) . . ?
B3 B2 H2 125.4 . . ?
B7 B2 B1 60.8(3) . . ?
B7 B2 H2 118.7 . . ?
B7 B2 B3 108.2(4) . . ?
B7 B2 B8 60.8(3) . . ?
B8 B2 B1 104.3(3) . . ?
B8 B2 H2 121.9 . . ?
B8 B2 B3 60.2(3) . . ?
C1 B3 B2 57.1(3) . . ?
C1 B3 H3 121.1 . . ?
C1 B3 B4 58.6(3) . . ?
C1 B3 B8 107.4(4) . . ?
C1 B3 B9 111.0(4) . . ?
B2 B3 H3 126.0 . . ?
B2 B3 B4 99.3(4) . . ?
B4 B3 H3 126.4 . . ?
B8 B3 B2 59.2(3) . . ?
B8 B3 H3 122.5 . . ?
B8 B3 B4 103.8(4) . . ?
B9 B3 B2 107.2(4) . . ?
B9 B3 H3 119.2 . . ?
B9 B3 B4 60.3(3) . . ?
B9 B3 B8 60.8(3) . . ?
C1 B4 B3 53.7(3) . . ?
C1 B4 H4 110.0 . . ?
C1 B4 B5 122.7(4) . . ?
C1 B4 B9 103.7(3) . . ?
C2 B4 C1 89.4(3) . . ?
C2 B4 B3 122.7(4) . . ?
C2 B4 H4 109.7 . . ?
C2 B4 B5 53.9(3) . . ?
C2 B4 B9 104.0(4) . . ?
B3 B4 H4 122.6 . . ?
B5 B4 B3 107.2(4) . . ?
B5 B4 H4 122.5 . . ?
B9 B4 B3 56.9(3) . . ?
B9 B4 H4 131.8 . . ?
B9 B4 B5 57.0(3) . . ?
C2 B5 B4 57.8(3) . . ?
C2 B5 H5A 121.6 . . ?
C2 B5 B6 57.0(3) . . ?
C2 B5 B9 110.5(4) . . ?
C2 B5 B10 107.6(4) . . ?
B4 B5 H5A 126.6 . . ?
B6 B5 B4 99.2(3) . . ?
B6 B5 H5A 125.6 . . ?
B9 B5 B4 60.4(3) . . ?
B9 B5 H5A 119.1 . . ?
B9 B5 B6 107.7(4) . . ?
B10 B5 B4 104.1(3) . . ?
B10 B5 H5A 122.0 . . ?
B10 B5 B6 59.8(3) . . ?
B10 B5 B9 61.0(3) . . ?
C2 B6 B1 58.9(3) . . ?
C2 B6 B5 56.7(3) . . ?
C2 B6 H6A 121.4 . . ?
C2 B6 B7 110.8(4) . . ?
C2 B6 B10 107.1(4) . . ?
B1 B6 H6A 126.1 . . ?
B5 B6 B1 99.7(4) . . ?
B5 B6 H6A 125.8 . . ?
B7 B6 B1 60.3(3) . . ?
B7 B6 B5 107.1(4) . . ?
B7 B6 H6A 119.4 . . ?
B10 B6 B1 103.8(4) . . ?
B10 B6 B5 59.5(3) . . ?
B10 B6 H6A 122.6 . . ?
B10 B6 B7 60.4(3) . . ?
B1 B7 H7A 123.3 . . ?
B2 B7 B1 62.8(3) . . ?
B2 B7 B6 116.8(4) . . ?
B2 B7 H7A 117.1 . . ?
B2 B7 B8 59.8(3) . . ?
B2 B7 B10 109.4(4) . . ?
B6 B7 B1 62.1(3) . . ?
B6 B7 H7A 117.6 . . ?
B6 B7 B10 59.4(3) . . ?
B8 B7 B1 105.0(4) . . ?
B8 B7 B6 109.3(4) . . ?
B8 B7 H7A 123.6 . . ?
B8 B7 B10 58.9(3) . . ?
B10 B7 B1 104.4(3) . . ?
B10 B7 H7A 124.0 . . ?
B2 B8 B3 60.6(3) . . ?
B2 B8 B7 59.4(3) . . ?
B2 B8 H8A 121.1 . . ?
B2 B8 B9 107.2(4) . . ?
B3 B8 H8A 121.0 . . ?
B3 B8 B9 59.5(3) . . ?
B7 B8 B3 107.4(4) . . ?
B7 B8 H8A 123.0 . . ?
B7 B8 B9 106.0(4) . . ?
B9 B8 H8A 123.1 . . ?
B10 B8 B2 110.9(4) . . ?
B10 B8 B3 110.9(4) . . ?
B10 B8 B7 61.0(3) . . ?
B10 B8 H8A 118.9 . . ?
B10 B8 B9 60.8(3) . . ?
B3 B9 B4 62.8(3) . . ?
B3 B9 B8 59.7(3) . . ?
B3 B9 H9A 117.1 . . ?
B3 B9 B10 109.1(4) . . ?
B4 B9 H9A 123.1 . . ?
B5 B9 B3 117.2(4) . . ?
B5 B9 B4 62.6(3) . . ?
B5 B9 B8 108.9(4) . . ?
B5 B9 H9A 117.4 . . ?
B5 B9 B10 59.3(3) . . ?
B8 B9 B4 104.8(3) . . ?
B8 B9 H9A 124.1 . . ?
B10 B9 B4 104.5(4) . . ?
B10 B9 B8 58.4(3) . . ?
B10 B9 H9A 124.3 . . ?
B5 B10 B6 60.7(3) . . ?
B5 B10 B7 107.8(4) . . ?
B5 B10 B9 59.6(3) . . ?
B5 B10 H10 120.7 . . ?
B6 B10 B7 60.1(3) . . ?
B6 B10 B9 107.3(4) . . ?
B6 B10 H10 120.8 . . ?
B7 B10 B9 105.3(4) . . ?
B7 B10 H10 123.2 . . ?
B8 B10 B5 111.2(4) . . ?
B8 B10 B6 110.9(4) . . ?
B8 B10 B7 60.1(3) . . ?
B8 B10 B9 60.8(3) . . ?
B8 B10 H10 119.1 . . ?
B9 B10 H10 123.3 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C34 120.0 . . ?
C34 C39 H39 120.0 . . ?
C39 C34 C33 120.8(6) . . ?
C35 C34 C33 119.2(6) . . ?
C35 C34 C39 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C42 C41 C40 119.7(8) . . ?
C46 C41 C40 123.0(7) . . ?
C46 C41 C42 117.2(7) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.9(7) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(7) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(8) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.2(8) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.5(6) . . ?
C45 C46 H46 119.7 . . ?

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 C3 N2 -3.8(3) . . . . ?
Si1 N1 C3 C4 177.2(4) . . . . ?
Si1 N1 C25 C26 17.4(6) . . . . ?
Si1 N1 C25 C27 -101.0(5) . . . . ?
Si1 N1 C25 C28 136.2(4) . . . . ?
Si1 N2 C3 N1 3.8(3) . . . . ?
Si1 N2 C3 C4 -177.2(4) . . . . ?
Si1 N2 C29 C30 101.2(5) . . . . ?
Si1 N2 C29 C31 -134.3(4) . . . . ?
Si1 N2 C29 C32 -16.0(6) . . . . ?
Si1 C1 B1 C2 99.0(3) . . . . ?
Si1 C1 B1 B2 -128.7(3) . . . . ?
Si1 C1 B1 B6 143.2(3) . . . . ?
Si1 C1 B1 B7 -156.6(3) . . . . ?
Si1 C1 B2 B1 102.2(5) . . . . ?
Si1 C1 B2 B3 -128.8(5) . . . . ?
Si1 C1 B2 B7 133.1(4) . . . . ?
Si1 C1 B2 B8 -161.9(4) . . . . ?
Si1 C1 B3 B2 127.5(4) . . . . ?
Si1 C1 B3 B4 -104.1(4) . . . . ?
Si1 C1 B3 B8 160.1(3) . . . . ?
Si1 C1 B3 B9 -135.2(4) . . . . ?
Si1 C1 B4 C2 -97.5(3) . . . . ?
Si1 C1 B4 B3 129.7(4) . . . . ?
Si1 C1 B4 B5 -142.4(4) . . . . ?
Si1 C1 B4 B9 158.3(3) . . . . ?
Si2 N3 C10 N4 3.3(3) . . . . ?
Si2 N3 C10 C11 -175.6(4) . . . . ?
Si2 N3 C17 C18 -128.5(4) . . . . ?
Si2 N3 C17 C19 107.3(5) . . . . ?
Si2 N3 C17 C20 -10.9(6) . . . . ?
Si2 N4 C10 N3 -3.3(3) . . . . ?
Si2 N4 C10 C11 175.6(4) . . . . ?
Si2 N4 C21 C22 -102.1(5) . . . . ?
Si2 N4 C21 C23 135.0(5) . . . . ?
Si2 N4 C21 C24 16.3(7) . . . . ?
Si2 C2 B1 C1 -97.5(3) . . . . ?
Si2 C2 B1 B2 -142.5(3) . . . . ?
Si2 C2 B1 B6 128.7(4) . . . . ?
Si2 C2 B1 B7 158.5(3) . . . . ?
Si2 C2 B4 C1 98.5(3) . . . . ?
Si2 C2 B4 B3 143.1(3) . . . . ?
Si2 C2 B4 B5 -128.9(3) . . . . ?
Si2 C2 B4 B9 -157.5(3) . . . . ?
Si2 C2 B5 B4 102.7(5) . . . . ?
Si2 C2 B5 B6 -128.0(5) . . . . ?
Si2 C2 B5 B9 133.7(4) . . . . ?
Si2 C2 B5 B10 -161.4(4) . . . . ?
Si2 C2 B6 B1 -103.0(4) . . . . ?
Si2 C2 B6 B5 127.7(4) . . . . ?
Si2 C2 B6 B7 -135.0(4) . . . . ?
Si2 C2 B6 B10 160.8(3) . . . . ?
Al1 Si1 N1 C3 -116.2(2) . . . . ?
Al1 Si1 N1 C25 56.5(5) . . . . ?
Al1 Si1 N2 C3 115.6(2) . . . . ?
Al1 Si1 N2 C29 -51.6(5) . . . . ?
Al1 Si1 C1 B1 -52.8(3) . . . . ?
Al1 Si1 C1 B2 -133.5(4) . . . . ?
Al1 Si1 C1 B3 129.1(4) . . . . ?
Al1 Si1 C1 B4 46.3(3) . . . . ?
Al1 Si2 N3 C10 115.4(2) . . . . ?
Al1 Si2 N3 C17 -57.5(5) . . . . ?
Al1 Si2 N4 C10 -114.9(2) . . . . ?
Al1 Si2 N4 C21 56.8(5) . . . . ?
Al1 Si2 C2 B1 50.6(3) . . . . ?
Al1 Si2 C2 B4 -49.1(3) . . . . ?
Al1 Si2 C2 B5 -131.0(4) . . . . ?
Al1 Si2 C2 B6 131.8(4) . . . . ?
N1 Si1 N2 C3 -2.8(2) . . . . ?
N1 Si1 N2 C29 -169.9(5) . . . . ?
N1 Si1 C1 B1 87.0(3) . . . . ?
N1 Si1 C1 B2 6.3(5) . . . . ?
N1 Si1 C1 B3 -91.1(4) . . . . ?
N1 Si1 C1 B4 -173.8(3) . . . . ?
N1 C3 C4 C5 -81.3(6) . . . . ?
N1 C3 C4 C9 95.3(6) . . . . ?
N2 Si1 N1 C3 2.8(2) . . . . ?
N2 Si1 N1 C25 175.5(5) . . . . ?
N2 Si1 C1 B1 167.1(2) . . . . ?
N2 Si1 C1 B2 86.5(5) . . . . ?
N2 Si1 C1 B3 -11.0(5) . . . . ?
N2 Si1 C1 B4 -93.7(3) . . . . ?
N2 C3 C4 C5 99.9(6) . . . . ?
N2 C3 C4 C9 -83.5(6) . . . . ?
N3 Si2 N4 C10 2.5(3) . . . . ?
N3 Si2 N4 C21 174.2(5) . . . . ?
N3 Si2 C2 B1 -88.6(3) . . . . ?
N3 Si2 C2 B4 171.7(3) . . . . ?
N3 Si2 C2 B5 89.8(5) . . . . ?
N3 Si2 C2 B6 -7.4(5) . . . . ?
N3 C10 C11 C12 90.7(7) . . . . ?
N3 C10 C11 C16 -89.1(6) . . . . ?
N4 Si2 N3 C10 -2.4(3) . . . . ?
N4 Si2 N3 C17 -175.3(5) . . . . ?
N4 Si2 C2 B1 -169.5(3) . . . . ?
N4 Si2 C2 B4 90.7(3) . . . . ?
N4 Si2 C2 B5 8.9(5) . . . . ?
N4 Si2 C2 B6 -88.4(4) . . . . ?
N4 C10 C11 C12 -88.0(7) . . . . ?
N4 C10 C11 C16 92.2(6) . . . . ?
C1 Si1 N1 C3 111.0(3) . . . . ?
C1 Si1 N1 C25 -76.3(5) . . . . ?
C1 Si1 N2 C3 -111.8(3) . . . . ?
C1 Si1 N2 C29 81.1(5) . . . . ?
C1 B1 B2 B3 -41.3(3) . . . . ?
C1 B1 B2 B7 -146.8(4) . . . . ?
C1 B1 B2 B8 -102.8(4) . . . . ?
C1 B1 B6 C2 -59.6(4) . . . . ?
C1 B1 B6 B5 -18.6(5) . . . . ?
C1 B1 B6 B7 85.7(4) . . . . ?
C1 B1 B6 B10 42.2(5) . . . . ?
C1 B1 B7 B2 27.1(3) . . . . ?
C1 B1 B7 B6 -120.7(4) . . . . ?
C1 B1 B7 B8 -16.5(4) . . . . ?
C1 B1 B7 B10 -77.6(4) . . . . ?
C1 B2 B3 B4 -42.7(3) . . . . ?
C1 B2 B3 B8 -143.2(4) . . . . ?
C1 B2 B3 B9 -104.3(4) . . . . ?
C1 B2 B7 B1 -30.1(4) . . . . ?
C1 B2 B7 B6 1.7(6) . . . . ?
C1 B2 B7 B8 99.4(4) . . . . ?
C1 B2 B7 B10 66.5(5) . . . . ?
C1 B2 B8 B3 31.9(4) . . . . ?
C1 B2 B8 B7 -105.1(4) . . . . ?
C1 B2 B8 B9 -6.4(5) . . . . ?
C1 B2 B8 B10 -71.1(5) . . . . ?
C1 B3 B4 C2 -60.7(4) . . . . ?
C1 B3 B4 B5 -118.3(4) . . . . ?
C1 B3 B4 B9 -146.3(4) . . . . ?
C1 B3 B8 B2 -31.7(3) . . . . ?
C1 B3 B8 B7 6.2(5) . . . . ?
C1 B3 B8 B9 104.8(4) . . . . ?
C1 B3 B8 B10 71.1(5) . . . . ?
C1 B3 B9 B4 30.5(4) . . . . ?
C1 B3 B9 B5 -1.8(6) . . . . ?
C1 B3 B9 B8 -98.8(5) . . . . ?
C1 B3 B9 B10 -66.4(5) . . . . ?
C1 B4 B5 C2 61.0(4) . . . . ?
C1 B4 B5 B6 19.9(5) . . . . ?
C1 B4 B5 B9 -85.4(4) . . . . ?
C1 B4 B5 B10 -41.1(5) . . . . ?
C1 B4 B9 B3 -27.4(4) . . . . ?
C1 B4 B9 B5 120.3(4) . . . . ?
C1 B4 B9 B8 16.4(5) . . . . ?
C1 B4 B9 B10 76.9(4) . . . . ?
C2 Si2 N3 C10 -111.8(3) . . . . ?
C2 Si2 N3 C17 75.3(5) . . . . ?
C2 Si2 N4 C10 111.8(3) . . . . ?
C2 Si2 N4 C21 -76.5(5) . . . . ?
C2 B1 B2 C1 60.8(4) . . . . ?
C2 B1 B2 B3 19.5(5) . . . . ?
C2 B1 B2 B7 -86.0(4) . . . . ?
C2 B1 B2 B8 -42.0(5) . . . . ?
C2 B1 B6 B5 41.0(3) . . . . ?
C2 B1 B6 B7 145.3(4) . . . . ?
C2 B1 B6 B10 101.8(4) . . . . ?
C2 B1 B7 B2 119.5(4) . . . . ?
C2 B1 B7 B6 -28.3(4) . . . . ?
C2 B1 B7 B8 75.8(4) . . . . ?
C2 B1 B7 B10 14.8(5) . . . . ?
C2 B4 B5 B6 -41.1(3) . . . . ?
C2 B4 B5 B9 -146.3(4) . . . . ?
C2 B4 B5 B10 -102.1(4) . . . . ?
C2 B4 B9 B3 -120.2(4) . . . . ?
C2 B4 B9 B5 27.5(3) . . . . ?
C2 B4 B9 B8 -76.4(4) . . . . ?
C2 B4 B9 B10 -15.9(4) . . . . ?
C2 B5 B6 B1 -42.2(3) . . . . ?
C2 B5 B6 B7 -104.0(4) . . . . ?
C2 B5 B6 B10 -142.7(4) . . . . ?
C2 B5 B9 B3 2.3(6) . . . . ?
C2 B5 B9 B4 -30.0(3) . . . . ?
C2 B5 B9 B8 67.2(5) . . . . ?
C2 B5 B9 B10 99.3(4) . . . . ?
C2 B5 B10 B6 32.3(4) . . . . ?
C2 B5 B10 B7 -6.4(6) . . . . ?
C2 B5 B10 B8 -70.6(5) . . . . ?
C2 B5 B10 B9 -104.1(4) . . . . ?
C2 B6 B7 B1 31.4(4) . . . . ?
C2 B6 B7 B2 -0.6(6) . . . . ?
C2 B6 B7 B8 -65.8(5) . . . . ?
C2 B6 B7 B10 -98.4(4) . . . . ?
C2 B6 B10 B5 -32.0(3) . . . . ?
C2 B6 B10 B7 104.6(4) . . . . ?
C2 B6 B10 B8 71.2(5) . . . . ?
C2 B6 B10 B9 6.5(5) . . . . ?
C3 N1 C25 C26 -172.2(4) . . . . ?
C3 N1 C25 C27 69.4(6) . . . . ?
C3 N1 C25 C28 -53.4(6) . . . . ?
C3 N2 C29 C30 -61.8(6) . . . . ?
C3 N2 C29 C31 62.7(6) . . . . ?
C3 N2 C29 C32 -179.0(4) . . . . ?
C3 C4 C5 C6 177.9(5) . . . . ?
C3 C4 C9 C8 -177.0(5) . . . . ?
C4 C5 C6 C7 -1.9(10) . . . . ?
C5 C4 C9 C8 -0.4(8) . . . . ?
C5 C6 C7 C8 1.6(11) . . . . ?
C6 C7 C8 C9 -0.6(11) . . . . ?
C7 C8 C9 C4 0.0(10) . . . . ?
C9 C4 C5 C6 1.3(8) . . . . ?
C10 N3 C17 C18 60.9(6) . . . . ?
C10 N3 C17 C19 -63.3(6) . . . . ?
C10 N3 C17 C20 178.4(4) . . . . ?
C10 N4 C21 C22 67.1(6) . . . . ?
C10 N4 C21 C23 -55.7(7) . . . . ?
C10 N4 C21 C24 -174.5(4) . . . . ?
C10 C11 C12 C13 -178.8(5) . . . . ?
C10 C11 C16 C15 178.1(6) . . . . ?
C11 C12 C13 C14 0.4(10) . . . . ?
C12 C11 C16 C15 -1.7(9) . . . . ?
C12 C13 C14 C15 -1.2(11) . . . . ?
C13 C14 C15 C16 0.5(11) . . . . ?
C14 C15 C16 C11 0.9(10) . . . . ?
C16 C11 C12 C13 1.0(9) . . . . ?
C17 N3 C10 N4 177.2(4) . . . . ?
C17 N3 C10 C11 -1.7(7) . . . . ?
C21 N4 C10 N3 -176.3(4) . . . . ?
C21 N4 C10 C11 2.6(8) . . . . ?
C25 N1 C3 N2 -177.5(4) . . . . ?
C25 N1 C3 C4 3.5(7) . . . . ?
C29 N2 C3 N1 172.6(4) . . . . ?
C29 N2 C3 C4 -8.4(7) . . . . ?
B1 C1 B2 B3 129.1(3) . . . . ?
B1 C1 B2 B7 30.9(4) . . . . ?
B1 C1 B2 B8 95.9(4) . . . . ?
B1 C1 B3 B2 -50.6(3) . . . . ?
B1 C1 B3 B4 77.8(3) . . . . ?
B1 C1 B3 B8 -18.0(4) . . . . ?
B1 C1 B3 B9 46.7(5) . . . . ?
B1 C1 B4 C2 17.9(3) . . . . ?
B1 C1 B4 B3 -114.9(4) . . . . ?
B1 C1 B4 B5 -27.0(5) . . . . ?
B1 C1 B4 B9 -86.4(4) . . . . ?
B1 C2 B4 C1 -17.9(3) . . . . ?
B1 C2 B4 B3 26.8(4) . . . . ?
B1 C2 B4 B5 114.8(3) . . . . ?
B1 C2 B4 B9 86.2(3) . . . . ?
B1 C2 B5 B4 -78.8(4) . . . . ?
B1 C2 B5 B6 50.5(4) . . . . ?
B1 C2 B5 B9 -47.8(5) . . . . ?
B1 C2 B5 B10 17.1(5) . . . . ?
B1 C2 B6 B5 -129.3(4) . . . . ?
B1 C2 B6 B7 -31.9(4) . . . . ?
B1 C2 B6 B10 -96.1(4) . . . . ?
B1 B2 B3 C1 42.2(3) . . . . ?
B1 B2 B3 B4 -0.5(4) . . . . ?
B1 B2 B3 B8 -101.0(4) . . . . ?
B1 B2 B3 B9 -62.1(4) . . . . ?
B1 B2 B7 B6 31.8(4) . . . . ?
B1 B2 B7 B8 129.5(4) . . . . ?
B1 B2 B7 B10 96.6(4) . . . . ?
B1 B2 B8 B3 93.0(4) . . . . ?
B1 B2 B8 B7 -44.0(3) . . . . ?
B1 B2 B8 B9 54.7(5) . . . . ?
B1 B2 B8 B10 -9.9(5) . . . . ?
B1 B6 B7 B2 -32.0(4) . . . . ?
B1 B6 B7 B8 -97.2(4) . . . . ?
B1 B6 B7 B10 -129.8(4) . . . . ?
B1 B6 B10 B5 -93.2(4) . . . . ?
B1 B6 B10 B7 43.4(3) . . . . ?
B1 B6 B10 B8 10.0(5) . . . . ?
B1 B6 B10 B9 -54.7(4) . . . . ?
B1 B7 B8 B2 45.3(3) . . . . ?
B1 B7 B8 B3 6.8(4) . . . . ?
B1 B7 B8 B9 -55.6(4) . . . . ?
B1 B7 B8 B10 -97.9(4) . . . . ?
B1 B7 B10 B5 -5.6(5) . . . . ?
B1 B7 B10 B6 -44.5(4) . . . . ?
B1 B7 B10 B8 99.1(4) . . . . ?
B1 B7 B10 B9 56.9(5) . . . . ?
B2 C1 B1 C2 -132.4(3) . . . . ?
B2 C1 B1 B6 -88.2(4) . . . . ?
B2 C1 B1 B7 -28.0(3) . . . . ?
B2 C1 B3 B4 128.4(4) . . . . ?
B2 C1 B3 B8 32.6(3) . . . . ?
B2 C1 B3 B9 97.3(4) . . . . ?
B2 C1 B4 C2 82.4(4) . . . . ?
B2 C1 B4 B3 -50.4(4) . . . . ?
B2 C1 B4 B5 37.5(6) . . . . ?
B2 C1 B4 B9 -21.8(5) . . . . ?
B2 B1 B6 C2 -117.6(4) . . . . ?
B2 B1 B6 B5 -76.6(4) . . . . ?
B2 B1 B6 B7 27.7(4) . . . . ?
B2 B1 B6 B10 -15.8(4) . . . . ?
B2 B1 B7 B6 -147.8(4) . . . . ?
B2 B1 B7 B8 -43.7(3) . . . . ?
B2 B1 B7 B10 -104.7(4) . . . . ?
B2 B3 B4 C1 41.8(3) . . . . ?
B2 B3 B4 C2 -18.9(5) . . . . ?
B2 B3 B4 B5 -76.5(4) . . . . ?
B2 B3 B4 B9 -104.5(4) . . . . ?
B2 B3 B8 B7 37.9(3) . . . . ?
B2 B3 B8 B9 136.6(4) . . . . ?
B2 B3 B8 B10 102.8(4) . . . . ?
B2 B3 B9 B4 91.1(4) . . . . ?
B2 B3 B9 B5 58.8(5) . . . . ?
B2 B3 B9 B8 -38.2(4) . . . . ?
B2 B3 B9 B10 -5.8(5) . . . . ?
B2 B7 B8 B3 -38.5(3) . . . . ?
B2 B7 B8 B9 -100.8(4) . . . . ?
B2 B7 B8 B10 -143.2(4) . . . . ?
B2 B7 B10 B5 -71.4(5) . . . . ?
B2 B7 B10 B6 -110.3(4) . . . . ?
B2 B7 B10 B8 33.3(4) . . . . ?
B2 B7 B10 B9 -8.9(5) . . . . ?
B2 B8 B9 B3 38.8(4) . . . . ?
B2 B8 B9 B4 -6.6(5) . . . . ?
B2 B8 B9 B5 -72.2(5) . . . . ?
B2 B8 B9 B10 -104.7(4) . . . . ?
B2 B8 B10 B5 65.5(5) . . . . ?
B2 B8 B10 B6 0.0(6) . . . . ?
B2 B8 B10 B7 -33.5(4) . . . . ?
B2 B8 B10 B9 98.6(4) . . . . ?
B3 C1 B1 C2 -82.5(3) . . . . ?
B3 C1 B1 B2 49.9(3) . . . . ?
B3 C1 B1 B6 -38.3(5) . . . . ?
B3 C1 B1 B7 21.9(4) . . . . ?
B3 C1 B2 B1 -129.1(3) . . . . ?
B3 C1 B2 B7 -98.2(4) . . . . ?
B3 C1 B2 B8 -33.1(4) . . . . ?
B3 C1 B4 C2 132.8(4) . . . . ?
B3 C1 B4 B5 87.9(5) . . . . ?
B3 C1 B4 B9 28.6(4) . . . . ?
B3 B2 B7 B1 -91.0(4) . . . . ?
B3 B2 B7 B6 -59.2(5) . . . . ?
B3 B2 B7 B8 38.5(3) . . . . ?
B3 B2 B7 B10 5.6(5) . . . . ?
B3 B2 B8 B7 -137.0(4) . . . . ?
B3 B2 B8 B9 -38.3(4) . . . . ?
B3 B2 B8 B10 -102.9(4) . . . . ?
B3 B4 B5 C2 118.4(4) . . . . ?
B3 B4 B5 B6 77.3(4) . . . . ?
B3 B4 B5 B9 -28.0(4) . . . . ?
B3 B4 B5 B10 16.3(5) . . . . ?
B3 B4 B9 B5 147.7(4) . . . . ?
B3 B4 B9 B8 43.8(4) . . . . ?
B3 B4 B9 B10 104.3(4) . . . . ?
B3 B8 B9 B4 -45.5(4) . . . . ?
B3 B8 B9 B5 -111.1(4) . . . . ?
B3 B8 B9 B10 -143.6(4) . . . . ?
B3 B8 B10 B5 0.1(6) . . . . ?
B3 B8 B10 B6 -65.4(5) . . . . ?
B3 B8 B10 B7 -98.9(4) . . . . ?
B3 B8 B10 B9 33.2(4) . . . . ?
B3 B9 B10 B5 110.9(4) . . . . ?
B3 B9 B10 B6 71.9(5) . . . . ?
B3 B9 B10 B7 9.0(5) . . . . ?
B3 B9 B10 B8 -32.9(4) . . . . ?
B4 C1 B1 C2 -17.7(3) . . . . ?
B4 C1 B1 B2 114.7(3) . . . . ?
B4 C1 B1 B6 26.6(4) . . . . ?
B4 C1 B1 B7 86.7(3) . . . . ?
B4 C1 B2 B1 -77.7(4) . . . . ?
B4 C1 B2 B3 51.3(4) . . . . ?
B4 C1 B2 B7 -46.8(5) . . . . ?
B4 C1 B2 B8 18.2(5) . . . . ?
B4 C1 B3 B2 -128.4(4) . . . . ?
B4 C1 B3 B8 -95.8(4) . . . . ?
B4 C1 B3 B9 -31.1(4) . . . . ?
B4 C2 B1 C1 17.9(3) . . . . ?
B4 C2 B1 B2 -27.0(4) . . . . ?
B4 C2 B1 B6 -115.8(4) . . . . ?
B4 C2 B1 B7 -86.1(4) . . . . ?
B4 C2 B5 B6 129.3(3) . . . . ?
B4 C2 B5 B9 31.0(4) . . . . ?
B4 C2 B5 B10 95.9(4) . . . . ?
B4 C2 B6 B1 77.9(3) . . . . ?
B4 C2 B6 B5 -51.4(3) . . . . ?
B4 C2 B6 B7 45.9(5) . . . . ?
B4 C2 B6 B10 -18.2(4) . . . . ?
B4 B3 B8 B2 -92.7(4) . . . . ?
B4 B3 B8 B7 -54.8(4) . . . . ?
B4 B3 B8 B9 43.8(3) . . . . ?
B4 B3 B8 B10 10.1(5) . . . . ?
B4 B3 B9 B5 -32.3(4) . . . . ?
B4 B3 B9 B8 -129.2(4) . . . . ?
B4 B3 B9 B10 -96.9(4) . . . . ?
B4 B5 B6 C2 41.6(3) . . . . ?
B4 B5 B6 B1 -0.7(4) . . . . ?
B4 B5 B6 B7 -62.4(4) . . . . ?
B4 B5 B6 B10 -101.1(4) . . . . ?
B4 B5 B9 B3 32.4(4) . . . . ?
B4 B5 B9 B8 97.3(4) . . . . ?
B4 B5 B9 B10 129.4(4) . . . . ?
B4 B5 B10 B6 92.5(4) . . . . ?
B4 B5 B10 B7 53.8(5) . . . . ?
B4 B5 B10 B8 -10.3(5) . . . . ?
B4 B5 B10 B9 -43.9(3) . . . . ?
B4 B9 B10 B5 45.1(3) . . . . ?
B4 B9 B10 B6 6.1(4) . . . . ?
B4 B9 B10 B7 -56.8(4) . . . . ?
B4 B9 B10 B8 -98.7(4) . . . . ?
B5 C2 B1 C1 83.7(4) . . . . ?
B5 C2 B1 B2 38.7(6) . . . . ?
B5 C2 B1 B6 -50.0(4) . . . . ?
B5 C2 B1 B7 -20.3(5) . . . . ?
B5 C2 B4 C1 -132.6(3) . . . . ?
B5 C2 B4 B3 -88.0(4) . . . . ?
B5 C2 B4 B9 -28.6(3) . . . . ?
B5 C2 B6 B1 129.3(4) . . . . ?
B5 C2 B6 B7 97.3(4) . . . . ?
B5 C2 B6 B10 33.1(3) . . . . ?
B5 B4 B9 B3 -147.7(4) . . . . ?
B5 B4 B9 B8 -103.9(4) . . . . ?
B5 B4 B9 B10 -43.4(3) . . . . ?
B5 B6 B7 B1 91.5(4) . . . . ?
B5 B6 B7 B2 59.5(5) . . . . ?
B5 B6 B7 B8 -5.7(5) . . . . ?
B5 B6 B7 B10 -38.2(4) . . . . ?
B5 B6 B10 B7 136.7(4) . . . . ?
B5 B6 B10 B8 103.2(5) . . . . ?
B5 B6 B10 B9 38.5(3) . . . . ?
B5 B9 B10 B6 -39.0(3) . . . . ?
B5 B9 B10 B7 -101.9(4) . . . . ?
B5 B9 B10 B8 -143.8(4) . . . . ?
B6 C2 B1 C1 133.8(4) . . . . ?
B6 C2 B1 B2 88.8(4) . . . . ?
B6 C2 B1 B7 29.7(4) . . . . ?
B6 C2 B4 C1 -82.2(4) . . . . ?
B6 C2 B4 B3 -37.6(5) . . . . ?
B6 C2 B4 B5 50.4(3) . . . . ?
B6 C2 B4 B9 21.8(4) . . . . ?
B6 C2 B5 B4 -129.3(3) . . . . ?
B6 C2 B5 B9 -98.3(4) . . . . ?
B6 C2 B5 B10 -33.4(4) . . . . ?
B6 B1 B2 C1 118.7(4) . . . . ?
B6 B1 B2 B3 77.4(4) . . . . ?
B6 B1 B2 B7 -28.1(3) . . . . ?
B6 B1 B2 B8 15.9(5) . . . . ?
B6 B1 B7 B2 147.8(4) . . . . ?
B6 B1 B7 B8 104.2(4) . . . . ?
B6 B1 B7 B10 43.1(4) . . . . ?
B6 B5 B9 B3 -58.3(5) . . . . ?
B6 B5 B9 B4 -90.6(4) . . . . ?
B6 B5 B9 B8 6.6(5) . . . . ?
B6 B5 B9 B10 38.8(3) . . . . ?
B6 B5 B10 B7 -38.7(4) . . . . ?
B6 B5 B10 B8 -102.8(4) . . . . ?
B6 B5 B10 B9 -136.4(4) . . . . ?
B6 B7 B8 B2 110.4(4) . . . . ?
B6 B7 B8 B3 71.9(4) . . . . ?
B6 B7 B8 B9 9.6(5) . . . . ?
B6 B7 B8 B10 -32.8(4) . . . . ?
B6 B7 B10 B5 38.9(4) . . . . ?
B6 B7 B10 B8 143.6(4) . . . . ?
B6 B7 B10 B9 101.4(4) . . . . ?
B7 B1 B2 C1 146.8(4) . . . . ?
B7 B1 B2 B3 105.5(4) . . . . ?
B7 B1 B2 B8 44.0(4) . . . . ?
B7 B1 B6 C2 -145.3(4) . . . . ?
B7 B1 B6 B5 -104.3(4) . . . . ?
B7 B1 B6 B10 -43.5(4) . . . . ?
B7 B2 B3 C1 104.5(4) . . . . ?
B7 B2 B3 B4 61.8(4) . . . . ?
B7 B2 B3 B8 -38.8(4) . . . . ?
B7 B2 B3 B9 0.2(5) . . . . ?
B7 B2 B8 B3 137.0(4) . . . . ?
B7 B2 B8 B9 98.7(4) . . . . ?
B7 B2 B8 B10 34.1(4) . . . . ?
B7 B6 B10 B5 -136.7(4) . . . . ?
B7 B6 B10 B8 -33.4(4) . . . . ?
B7 B6 B10 B9 -98.1(4) . . . . ?
B7 B8 B9 B3 101.1(4) . . . . ?
B7 B8 B9 B4 55.6(5) . . . . ?
B7 B8 B9 B5 -10.0(5) . . . . ?
B7 B8 B9 B10 -42.5(4) . . . . ?
B7 B8 B10 B5 99.0(4) . . . . ?
B7 B8 B10 B6 33.4(4) . . . . ?
B7 B8 B10 B9 132.1(4) . . . . ?
B8 B2 B3 C1 143.2(4) . . . . ?
B8 B2 B3 B4 100.6(4) . . . . ?
B8 B2 B3 B9 38.9(3) . . . . ?
B8 B2 B7 B1 -129.5(4) . . . . ?
B8 B2 B7 B6 -97.7(5) . . . . ?
B8 B2 B7 B10 -32.9(4) . . . . ?
B8 B3 B4 C1 102.2(4) . . . . ?
B8 B3 B4 C2 41.5(5) . . . . ?
B8 B3 B4 B5 -16.1(5) . . . . ?
B8 B3 B4 B9 -44.1(4) . . . . ?
B8 B3 B9 B4 129.2(4) . . . . ?
B8 B3 B9 B5 97.0(5) . . . . ?
B8 B3 B9 B10 32.4(4) . . . . ?
B8 B7 B10 B5 -104.6(5) . . . . ?
B8 B7 B10 B6 -143.6(4) . . . . ?
B8 B7 B10 B9 -42.2(4) . . . . ?
B8 B9 B10 B5 143.8(4) . . . . ?
B8 B9 B10 B6 104.8(4) . . . . ?
B8 B9 B10 B7 41.9(3) . . . . ?
B9 B3 B4 C1 146.3(4) . . . . ?
B9 B3 B4 C2 85.6(4) . . . . ?
B9 B3 B4 B5 28.0(4) . . . . ?
B9 B3 B8 B2 -136.6(4) . . . . ?
B9 B3 B8 B7 -98.6(4) . . . . ?
B9 B3 B8 B10 -33.7(4) . . . . ?
B9 B4 B5 C2 146.3(4) . . . . ?
B9 B4 B5 B6 105.2(4) . . . . ?
B9 B4 B5 B10 44.2(4) . . . . ?
B9 B5 B6 C2 103.3(4) . . . . ?
B9 B5 B6 B1 61.1(4) . . . . ?
B9 B5 B6 B7 -0.7(5) . . . . ?
B9 B5 B6 B10 -39.3(4) . . . . ?
B9 B5 B10 B6 136.4(4) . . . . ?
B9 B5 B10 B7 97.7(4) . . . . ?
B9 B5 B10 B8 33.6(4) . . . . ?
B9 B8 B10 B5 -33.1(4) . . . . ?
B9 B8 B10 B6 -98.6(4) . . . . ?
B9 B8 B10 B7 -132.1(4) . . . . ?
B10 B5 B6 C2 142.7(4) . . . . ?
B10 B5 B6 B1 100.4(4) . . . . ?
B10 B5 B6 B7 38.7(4) . . . . ?
B10 B5 B9 B3 -97.0(5) . . . . ?
B10 B5 B9 B4 -129.4(4) . . . . ?
B10 B5 B9 B8 -32.1(3) . . . . ?
B10 B6 B7 B1 129.8(4) . . . . ?
B10 B6 B7 B2 97.7(5) . . . . ?
B10 B6 B7 B8 32.6(4) . . . . ?
B10 B7 B8 B2 143.2(4) . . . . ?
B10 B7 B8 B3 104.7(4) . . . . ?
B10 B7 B8 B9 42.4(4) . . . . ?
B10 B8 B9 B3 143.6(4) . . . . ?
B10 B8 B9 B4 98.1(4) . . . . ?
B10 B8 B9 B5 32.5(4) . . . . ?
C33 C34 C35 C36 -179.1(6) . . . . ?
C38 C39 C34 C33 179.1(6) . . . . ?
C38 C39 C34 C35 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C40 C41 C42 C43 179.3(6) . . . . ?
C40 C41 C46 C45 179.7(7) . . . . ?
C41 C42 C43 C44 1.1(10) . . . . ?
C42 C41 C46 C45 1.5(10) . . . . ?
C42 C43 C44 C45 1.2(10) . . . . ?
C43 C44 C45 C46 -2.1(11) . . . . ?
C44 C45 C46 C41 0.8(11) . . . . ?
C46 C41 C42 C43 -2.4(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 238 electrons were 
found in a volume of 1066Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.35[C7H8] per Asymmetric Unit 
which account for 235 electrons 
per unit cell.
;
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 0.000 -0.002 -0.950 1066.5 237.7 '4.7 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 2418300'
loop_
_audit_author_name
_audit_author_address
'Shenglai Yao'
;Technische Universitaet Berlin
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;
_audit_creation_date             2025-01-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.11.29 svn.rc9064207 for OlexSys, GUI svn.r7097)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H56 Al B10 I2 N4 Si2, Al I4, [+ solvents]'
_chemical_formula_sum            'C32 H56 Al2 B10 I6 N4 Si2'
_chemical_formula_weight         1476.44
_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'
B B 0.0090 0.0039 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4094(4)
_cell_length_b                   17.2943(4)
_cell_length_c                   23.7145(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.257(3)
_cell_angle_gamma                90
_cell_volume                     5905.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7870
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      71.6910
_cell_measurement_theta_min      3.1150
_shelx_estimated_absorpt_T_max   0.267
_shelx_estimated_absorpt_T_min   0.075
_exptl_absorpt_coefficient_mu    25.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42439
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.095
_diffrn_reflns_theta_min         3.164
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8025
_reflns_number_total             11605
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         11605
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.057
_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)+(0.0582P)²+3.5694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1288
_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. Restrained distances
 I6-Al2 \\sim I6B-Al2 \\sim I5-Al2 \\sim I5B-Al2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
I6 \\sim I5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
I6B \\sim I5B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 I6, I5, Al2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 I6B, Al2, I5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(I6B)=Sof(I5B)=1-FVAR(1)
 Sof(I6)=Sof(I5)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C20(H20), C23(H23), C21(H21), C6(H6), C10(H10), C8(H8),
 C9(H9A), C7(H7)
6.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C26(H26A,H26B,H26C), C31(H31A,H31B,
 H31C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C),
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
I1 I 0.20549(4) 0.96402(2) 0.48031(2) 0.05200(14) Uani 1 1 d . . . . .
I4 I 0.45969(4) 0.49340(3) 0.86847(2) 0.05040(13) Uani 1 1 d . . . . .
I2 I 0.35352(4) 0.91140(3) 0.63075(2) 0.05412(14) Uani 1 1 d . . . . .
I3 I 0.51727(4) 0.67956(3) 0.76697(2) 0.05828(15) Uani 1 1 d . . . . .
Si2 Si 0.17319(11) 0.74787(9) 0.55533(7) 0.0275(3) Uani 1 1 d . . . . .
Si1 Si 0.38248(11) 0.77503(9) 0.48816(7) 0.0300(3) Uani 1 1 d . . . . .
Al1 Al 0.27720(13) 0.86066(10) 0.54124(9) 0.0358(4) Uani 1 1 d . . . . .
Al2 Al 0.5051(2) 0.53391(13) 0.77102(10) 0.0629(7) Uani 1 1 d D U . . .
N4 N 0.0492(3) 0.7465(3) 0.5425(2) 0.0282(10) Uani 1 1 d . . . . .
N3 N 0.1236(3) 0.7178(3) 0.6201(2) 0.0299(11) Uani 1 1 d . . . . .
N1 N 0.5072(3) 0.7668(3) 0.4977(2) 0.0319(11) Uani 1 1 d . . . . .
N2 N 0.4300(3) 0.7935(3) 0.4200(2) 0.0345(12) Uani 1 1 d . . . . .
C19 C -0.0513(4) 0.7172(3) 0.6258(2) 0.0296(12) Uani 1 1 d . . . . .
C2 C 0.2277(4) 0.6593(3) 0.5205(3) 0.0298(13) Uani 1 1 d . . . . .
C1 C 0.3312(4) 0.6729(3) 0.4873(3) 0.0312(13) Uani 1 1 d . . . . .
C4 C 0.0376(4) 0.7281(3) 0.5969(3) 0.0287(12) Uani 1 1 d . . . . .
C3 C 0.5163(4) 0.7859(3) 0.4431(3) 0.0346(14) Uani 1 1 d . . . . .
C25 C 0.1533(5) 0.7118(4) 0.6815(2) 0.0341(14) Uani 1 1 d . . . . .
C22 C -0.2155(5) 0.6913(4) 0.6797(3) 0.0410(15) Uani 1 1 d . . . . .
H22 H -0.2716 0.6825 0.6984 0.049 Uiso 1 1 calc R U . . .
C24 C -0.0888(5) 0.6429(3) 0.6283(3) 0.0370(14) Uani 1 1 d . . . . .
H24 H -0.0584 0.6006 0.6114 0.044 Uiso 1 1 calc R U . . .
C20 C -0.0977(4) 0.7791(3) 0.6499(3) 0.0316(13) Uani 1 1 d . . . . .
H20 H -0.0736 0.8301 0.6478 0.038 Uiso 1 1 calc R U . . .
C29 C -0.0236(4) 0.7701(4) 0.4980(3) 0.0340(14) Uani 1 1 d . . . . .
C23 C -0.1705(5) 0.6315(4) 0.6556(3) 0.0423(16) Uani 1 1 d . . . . .
H23 H -0.1958 0.5808 0.6577 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1297(5) 0.7858(4) 0.7118(3) 0.0447(17) Uani 1 1 d . . . . .
H27A H 0.1585 0.8298 0.6932 0.067 Uiso 1 1 calc R U . . .
H27B H 0.1531 0.7829 0.7512 0.067 Uiso 1 1 calc R U . . .
H27C H 0.0621 0.7927 0.7109 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6052(4) 0.7928(4) 0.4136(3) 0.0387(15) Uani 1 1 d . . . . .
C32 C 0.0256(5) 0.7775(4) 0.4429(3) 0.0369(14) Uani 1 1 d . . . . .
H32A H 0.0795 0.8117 0.4483 0.055 Uiso 1 1 calc R U . . .
H32B H -0.0171 0.7993 0.4140 0.055 Uiso 1 1 calc R U . . .
H32C H 0.0464 0.7263 0.4309 0.055 Uiso 1 1 calc R U . . .
C21 C -0.1789(5) 0.7652(4) 0.6768(3) 0.0427(16) Uani 1 1 d . . . . .
H21 H -0.2104 0.8070 0.6936 0.051 Uiso 1 1 calc R U . . .
C26 C 0.1091(5) 0.6407(4) 0.7085(3) 0.0448(17) Uani 1 1 d . . . . .
H26A H 0.0416 0.6474 0.7085 0.067 Uiso 1 1 calc R U . . .
H26B H 0.1336 0.6350 0.7475 0.067 Uiso 1 1 calc R U . . .
H26C H 0.1240 0.5943 0.6869 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5798(4) 0.7629(4) 0.5444(3) 0.0427(16) Uani 1 1 d . . . . .
C31 C -0.0983(5) 0.7077(5) 0.4922(3) 0.0510(19) Uani 1 1 d . . . . .
H31A H -0.0690 0.6576 0.4856 0.077 Uiso 1 1 calc R U . . .
H31B H -0.1410 0.7202 0.4603 0.077 Uiso 1 1 calc R U . . .
H31C H -0.1329 0.7054 0.5269 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5342(5) 0.7279(5) 0.5952(3) 0.0473(18) Uani 1 1 d . . . . .
H12A H 0.4775 0.7567 0.6028 0.071 Uiso 1 1 calc R U . . .
H12B H 0.5772 0.7308 0.6282 0.071 Uiso 1 1 calc R U . . .
H12C H 0.5186 0.6737 0.5874 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2964(5) 0.8128(5) 0.3561(3) 0.0497(18) Uani 1 1 d . . . . .
H18A H 0.2833 0.7572 0.3554 0.075 Uiso 1 1 calc R U . . .
H18B H 0.2740 0.8361 0.3204 0.075 Uiso 1 1 calc R U . . .
H18C H 0.2648 0.8368 0.3874 0.075 Uiso 1 1 calc R U . . .
C28 C 0.2584(5) 0.7008(5) 0.6826(3) 0.0473(17) Uani 1 1 d . . . . .
H28A H 0.2731 0.6495 0.6679 0.071 Uiso 1 1 calc R U . . .
H28B H 0.2833 0.7054 0.7216 0.071 Uiso 1 1 calc R U . . .
H28C H 0.2864 0.7405 0.6592 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6515(5) 0.8632(5) 0.4108(3) 0.0491(18) Uani 1 1 d . . . . .
H6 H 0.6270 0.9077 0.4284 0.059 Uiso 1 1 calc R U . . .
C30 C -0.0644(6) 0.8468(4) 0.5136(3) 0.0523(19) Uani 1 1 d . . . . .
H30A H -0.0984 0.8412 0.5483 0.078 Uiso 1 1 calc R U . . .
H30B H -0.1071 0.8644 0.4830 0.078 Uiso 1 1 calc R U . . .
H30C H -0.0145 0.8847 0.5195 0.078 Uiso 1 1 calc R U . . .
C15 C 0.4003(5) 0.8256(4) 0.3637(3) 0.0450(17) Uani 1 1 d . . . . .
C10 C 0.6388(5) 0.7279(5) 0.3885(3) 0.0482(17) Uani 1 1 d . . . . .
H10 H 0.6056 0.6805 0.3899 0.058 Uiso 1 1 calc R U . . .
B4 B 0.2293(5) 0.6609(4) 0.4486(3) 0.0314(15) Uani 1 1 d . . . . .
C8 C 0.7671(5) 0.8031(6) 0.3582(3) 0.065(3) Uani 1 1 d . . . . .
H8 H 0.8235 0.8065 0.3389 0.078 Uiso 1 1 calc R U . . .
B9 B 0.1611(6) 0.5915(4) 0.4845(4) 0.0406(18) Uani 1 1 d . . . . .
C14 C 0.6600(5) 0.7108(6) 0.5279(4) 0.067(3) Uani 1 1 d . . . . .
H14A H 0.6351 0.6626 0.5118 0.100 Uiso 1 1 calc R U . . .
H14B H 0.6994 0.6991 0.5615 0.100 Uiso 1 1 calc R U . . .
H14C H 0.6970 0.7373 0.5000 0.100 Uiso 1 1 calc R U . . .
B1 B 0.3297(5) 0.6240(4) 0.5494(3) 0.0354(16) Uani 1 1 d . . . . .
C9 C 0.7225(6) 0.7321(6) 0.3606(3) 0.061(2) Uani 1 1 d . . . . .
H9A H 0.7481 0.6875 0.3437 0.073 Uiso 1 1 calc R U . . .
C7 C 0.7329(6) 0.8682(6) 0.3826(4) 0.063(2) Uani 1 1 d . . . . .
H7 H 0.7647 0.9161 0.3801 0.075 Uiso 1 1 calc R U . . .
B3 B 0.3343(6) 0.6153(4) 0.4288(4) 0.0395(17) Uani 1 1 d . . . . .
B2 B 0.3975(6) 0.5909(4) 0.4910(3) 0.0385(17) Uani 1 1 d . . . . .
B8 B 0.2282(7) 0.5629(5) 0.4266(4) 0.048(2) Uani 1 1 d . . . . .
B5 B 0.2268(6) 0.5681(4) 0.5485(3) 0.0395(18) Uani 1 1 d . . . . .
C17 C 0.4486(6) 0.7856(7) 0.3164(3) 0.082(3) Uani 1 1 d . . . . .
H17A H 0.5152 0.7970 0.3194 0.123 Uiso 1 1 calc R U . . .
H17B H 0.4228 0.8043 0.2800 0.123 Uiso 1 1 calc R U . . .
H17C H 0.4391 0.7297 0.3191 0.123 Uiso 1 1 calc R U . . .
C13 C 0.6142(6) 0.8448(5) 0.5580(4) 0.070(3) Uani 1 1 d . . . . .
H13A H 0.6435 0.8666 0.5250 0.104 Uiso 1 1 calc R U . . .
H13B H 0.6596 0.8429 0.5899 0.104 Uiso 1 1 calc R U . . .
H13C H 0.5615 0.8773 0.5679 0.104 Uiso 1 1 calc R U . . .
B6 B 0.3314(6) 0.5241(5) 0.5299(4) 0.045(2) Uani 1 1 d . . . . .
B10 B 0.2273(7) 0.5042(4) 0.4894(4) 0.052(2) Uani 1 1 d . . . . .
B7 B 0.3317(7) 0.5192(4) 0.4539(4) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.4198(6) 0.9120(6) 0.3633(5) 0.084(3) Uani 1 1 d . . . . .
H16A H 0.3875 0.9368 0.3941 0.126 Uiso 1 1 calc R U . . .
H16B H 0.3976 0.9340 0.3272 0.126 Uiso 1 1 calc R U . . .
H16C H 0.4867 0.9208 0.3685 0.126 Uiso 1 1 calc R U . . .
H4 H 0.209(4) 0.708(3) 0.426(3) 0.032(16) Uiso 1 1 d . . . . .
H5 H 0.187(4) 0.563(3) 0.588(3) 0.030(16) Uiso 1 1 d . . . . .
H7A H 0.366(5) 0.476(4) 0.433(3) 0.04(2) Uiso 1 1 d . . . . .
H9 H 0.089(6) 0.600(4) 0.489(3) 0.06(2) Uiso 1 1 d . . . . .
H10A H 0.194(4) 0.446(3) 0.493(3) 0.033(17) Uiso 1 1 d . . . . .
H3 H 0.369(5) 0.631(4) 0.395(3) 0.041(19) Uiso 1 1 d . . . . .
H2 H 0.467(6) 0.596(5) 0.498(4) 0.07(3) Uiso 1 1 d . . . . .
I6 I 0.6805(3) 0.48726(17) 0.7644(4) 0.1114(19) Uani 0.449(10) 1 d D U P A 1
I5 I 0.4187(9) 0.4850(2) 0.6918(2) 0.157(3) Uani 0.449(10) 1 d D U P A 1
I6B I 0.6422(5) 0.4690(3) 0.73887(16) 0.1234(18) Uani 0.551(10) 1 d D U P A 2
I5B I 0.3612(4) 0.48717(13) 0.70659(18) 0.1144(14) Uani 0.551(10) 1 d D U P A 2
H1 H 0.354(3) 0.651(3) 0.586(2) 0.007(12) Uiso 1 1 d . . . . .
H8A H 0.190(6) 0.549(5) 0.397(4) 0.07(3) Uiso 1 1 d . . . . .
H6A H 0.358(8) 0.488(6) 0.550(4) 0.10(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.497(2) . ?
I4 Al2 2.526(2) . ?
I2 Al1 2.510(2) . ?
I3 Al2 2.527(2) . ?
Si2 Al1 2.490(2) . ?
Si2 N4 1.801(5) . ?
Si2 N3 1.795(5) . ?
Si2 C2 1.923(6) . ?
Si2 C4 2.249(6) . ?
Si1 Al1 2.496(3) . ?
Si1 N1 1.808(5) . ?
Si1 N2 1.808(5) . ?
Si1 C1 1.914(6) . ?
Si1 C3 2.250(7) . ?
Al2 I6 2.663(4) . ?
Al2 I5 2.369(5) . ?
Al2 I6B 2.421(4) . ?
Al2 I5B 2.654(4) . ?
N4 C4 1.345(7) . ?
N4 C29 1.515(7) . ?
N3 C4 1.348(8) . ?
N3 C25 1.505(7) . ?
N1 C3 1.348(8) . ?
N1 C11 1.496(8) . ?
N2 C3 1.345(8) . ?
N2 C15 1.493(8) . ?
C19 C4 1.489(8) . ?
C19 C24 1.398(8) . ?
C19 C20 1.396(8) . ?
C2 C1 1.729(8) . ?
C2 B4 1.705(9) . ?
C2 B9 1.721(10) . ?
C2 B1 1.710(10) . ?
C2 B5 1.711(9) . ?
C1 B4 1.713(9) . ?
C1 B1 1.700(9) . ?
C1 B3 1.710(10) . ?
C1 B2 1.710(9) . ?
C3 C5 1.487(9) . ?
C25 C27 1.515(9) . ?
C25 C26 1.537(9) . ?
C25 C28 1.526(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.358(10) . ?
C22 C21 1.386(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(9) . ?
C29 C32 1.516(9) . ?
C29 C31 1.526(9) . ?
C29 C30 1.503(10) . ?
C23 H23 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C5 C6 1.391(10) . ?
C5 C10 1.370(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 H21 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 C12 1.521(9) . ?
C11 C14 1.528(10) . ?
C11 C13 1.530(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C15 1.517(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.376(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C15 C17 1.511(12) . ?
C15 C16 1.521(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.400(11) . ?
B4 B9 1.788(10) . ?
B4 B3 1.785(11) . ?
B4 B8 1.772(10) . ?
B4 H4 1.01(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(13) . ?
C8 C7 1.367(13) . ?
B9 B8 1.779(12) . ?
B9 B5 1.802(12) . ?
B9 B10 1.786(12) . ?
B9 H9 1.06(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
B1 B2 1.818(11) . ?
B1 B5 1.769(11) . ?
B1 B6 1.790(11) . ?
B1 H1 1.04(5) . ?
C9 H9A 0.9500 . ?
C7 H7 0.9500 . ?
B3 B2 1.755(12) . ?
B3 B8 1.775(12) . ?
B3 B7 1.766(11) . ?
B3 H3 1.00(7) . ?
B2 B6 1.778(11) . ?
B2 B7 1.773(12) . ?
B2 H2 1.02(9) . ?
B8 B10 1.802(13) . ?
B8 B7 1.772(14) . ?
B8 H8A 0.90(9) . ?
B5 B6 1.760(11) . ?
B5 B10 1.784(11) . ?
B5 H5 1.12(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B6 B10 1.782(14) . ?
B6 B7 1.805(13) . ?
B6 H6A 0.86(10) . ?
B10 B7 1.773(13) . ?
B10 H10A 1.12(6) . ?
B7 H7A 1.03(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
N4 Si2 Al1 125.89(17) . . ?
N4 Si2 C2 109.6(3) . . ?
N4 Si2 C4 36.7(2) . . ?
N3 Si2 Al1 127.09(18) . . ?
N3 Si2 N4 73.4(2) . . ?
N3 Si2 C2 108.7(2) . . ?
N3 Si2 C4 36.8(2) . . ?
C2 Si2 Al1 107.94(19) . . ?
C2 Si2 C4 116.3(2) . . ?
C4 Si2 Al1 135.71(16) . . ?
N1 Si1 Al1 127.23(19) . . ?
N1 Si1 N2 73.5(2) . . ?
N1 Si1 C1 108.0(3) . . ?
N1 Si1 C3 36.8(2) . . ?
N2 Si1 Al1 127.24(19) . . ?
N2 Si1 C1 108.2(3) . . ?
N2 Si1 C3 36.7(2) . . ?
C1 Si1 Al1 108.12(19) . . ?
C1 Si1 C3 114.2(2) . . ?
C3 Si1 Al1 137.70(17) . . ?
I1 Al1 I2 113.37(7) . . ?
Si2 Al1 I1 113.63(8) . . ?
Si2 Al1 I2 113.98(9) . . ?
Si2 Al1 Si1 89.07(8) . . ?
Si1 Al1 I1 112.26(9) . . ?
Si1 Al1 I2 112.28(8) . . ?
I4 Al2 I3 109.40(9) . . ?
I4 Al2 I6 104.51(19) . . ?
I4 Al2 I5B 102.55(15) . . ?
I3 Al2 I6 103.45(12) . . ?
I3 Al2 I5B 109.60(10) . . ?
I5 Al2 I4 118.6(3) . . ?
I5 Al2 I3 111.14(13) . . ?
I5 Al2 I6 108.42(18) . . ?
I6B Al2 I4 113.80(11) . . ?
I6B Al2 I3 113.1(2) . . ?
I6B Al2 I5B 107.85(15) . . ?
C4 N4 Si2 90.1(4) . . ?
C4 N4 C29 128.6(5) . . ?
C29 N4 Si2 140.3(4) . . ?
C4 N3 Si2 90.2(4) . . ?
C4 N3 C25 128.7(5) . . ?
C25 N3 Si2 137.7(4) . . ?
C3 N1 Si1 89.7(4) . . ?
C3 N1 C11 129.1(5) . . ?
C11 N1 Si1 139.3(4) . . ?
C3 N2 Si1 89.8(4) . . ?
C3 N2 C15 128.9(5) . . ?
C15 N2 Si1 139.4(4) . . ?
C24 C19 C4 118.5(5) . . ?
C20 C19 C4 121.8(5) . . ?
C20 C19 C24 119.7(6) . . ?
C1 C2 Si2 117.5(4) . . ?
B4 C2 Si2 116.0(4) . . ?
B4 C2 C1 59.8(4) . . ?
B4 C2 B9 62.9(4) . . ?
B4 C2 B1 111.2(5) . . ?
B4 C2 B5 113.8(5) . . ?
B9 C2 Si2 121.8(4) . . ?
B9 C2 C1 110.0(5) . . ?
B1 C2 Si2 118.1(4) . . ?
B1 C2 C1 59.2(4) . . ?
B1 C2 B9 114.2(5) . . ?
B1 C2 B5 62.3(4) . . ?
B5 C2 Si2 123.9(4) . . ?
B5 C2 C1 108.8(5) . . ?
B5 C2 B9 63.4(5) . . ?
C2 C1 Si1 117.4(4) . . ?
B4 C1 Si1 116.1(4) . . ?
B4 C1 C2 59.4(4) . . ?
B1 C1 Si1 117.9(4) . . ?
B1 C1 C2 59.8(4) . . ?
B1 C1 B4 111.3(5) . . ?
B1 C1 B3 114.5(5) . . ?
B1 C1 B2 64.4(4) . . ?
B3 C1 Si1 121.6(4) . . ?
B3 C1 C2 109.9(5) . . ?
B3 C1 B4 62.9(4) . . ?
B3 C1 B2 61.8(4) . . ?
B2 C1 Si1 123.4(4) . . ?
B2 C1 C2 110.7(5) . . ?
B2 C1 B4 113.1(5) . . ?
N4 C4 Si2 53.2(3) . . ?
N4 C4 N3 106.0(5) . . ?
N4 C4 C19 127.9(5) . . ?
N3 C4 Si2 53.0(3) . . ?
N3 C4 C19 126.1(5) . . ?
C19 C4 Si2 177.9(4) . . ?
N1 C3 Si1 53.5(3) . . ?
N1 C3 C5 126.1(6) . . ?
N2 C3 Si1 53.5(3) . . ?
N2 C3 N1 106.9(5) . . ?
N2 C3 C5 127.0(6) . . ?
C5 C3 Si1 179.6(5) . . ?
N3 C25 C27 109.9(5) . . ?
N3 C25 C26 110.7(5) . . ?
N3 C25 C28 105.7(5) . . ?
C27 C25 C26 111.9(6) . . ?
C27 C25 C28 109.8(6) . . ?
C28 C25 C26 108.7(6) . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.6(6) . . ?
C21 C22 H22 120.2 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.3(6) . . ?
C23 C24 H24 120.3 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.1(6) . . ?
C21 C20 H20 120.5 . . ?
N4 C29 C32 106.8(5) . . ?
N4 C29 C31 109.8(5) . . ?
C32 C29 C31 109.5(6) . . ?
C30 C29 N4 109.5(5) . . ?
C30 C29 C32 109.8(5) . . ?
C30 C29 C31 111.3(6) . . ?
C22 C23 C24 121.2(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
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 . . ?
C6 C5 C3 121.1(6) . . ?
C10 C5 C3 117.6(6) . . ?
C10 C5 C6 121.3(7) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.4 . . ?
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 . . ?
N1 C11 C12 107.1(5) . . ?
N1 C11 C14 110.5(6) . . ?
N1 C11 C13 109.1(6) . . ?
C12 C11 C14 108.8(6) . . ?
C12 C11 C13 110.3(6) . . ?
C14 C11 C13 111.0(7) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(8) . . ?
C7 C6 H6 120.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C15 C18 107.5(5) . . ?
N2 C15 C17 111.7(6) . . ?
N2 C15 C16 108.9(6) . . ?
C18 C15 C16 108.9(7) . . ?
C17 C15 C18 109.0(7) . . ?
C17 C15 C16 110.7(7) . . ?
C5 C10 H10 120.4 . . ?
C5 C10 C9 119.3(8) . . ?
C9 C10 H10 120.4 . . ?
C2 B4 C1 60.8(4) . . ?
C2 B4 B9 59.0(4) . . ?
C2 B4 B3 107.5(5) . . ?
C2 B4 B8 106.2(5) . . ?
C2 B4 H4 122(4) . . ?
C1 B4 B9 107.6(5) . . ?
C1 B4 B3 58.5(4) . . ?
C1 B4 B8 105.7(6) . . ?
C1 B4 H4 114(4) . . ?
B9 B4 H4 130(4) . . ?
B3 B4 B9 108.5(5) . . ?
B3 B4 H4 116(4) . . ?
B8 B4 B9 60.0(4) . . ?
B8 B4 B3 59.9(5) . . ?
B8 B4 H4 128(4) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(7) . . ?
C2 B9 B4 58.1(4) . . ?
C2 B9 B8 105.2(5) . . ?
C2 B9 B5 58.1(4) . . ?
C2 B9 B10 104.9(6) . . ?
C2 B9 H9 112(4) . . ?
B4 B9 B5 105.7(5) . . ?
B4 B9 H9 121(4) . . ?
B8 B9 B4 59.6(4) . . ?
B8 B9 B5 107.7(6) . . ?
B8 B9 B10 60.7(5) . . ?
B8 B9 H9 134(5) . . ?
B5 B9 H9 115(5) . . ?
B10 B9 B4 107.2(6) . . ?
B10 B9 B5 59.6(5) . . ?
B10 B9 H9 129(4) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 B1 B2 106.6(5) . . ?
C2 B1 B5 58.9(4) . . ?
C2 B1 B6 105.1(6) . . ?
C2 B1 H1 115(3) . . ?
C1 B1 C2 61.0(4) . . ?
C1 B1 B2 58.1(4) . . ?
C1 B1 B5 107.5(5) . . ?
C1 B1 B6 104.8(6) . . ?
C1 B1 H1 119(3) . . ?
B2 B1 H1 128(3) . . ?
B5 B1 B2 107.1(5) . . ?
B5 B1 B6 59.3(4) . . ?
B5 B1 H1 121(3) . . ?
B6 B1 B2 59.0(4) . . ?
B6 B1 H1 131(3) . . ?
C10 C9 H9A 120.8 . . ?
C8 C9 C10 118.3(8) . . ?
C8 C9 H9A 120.8 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.9(8) . . ?
C8 C7 H7 120.6 . . ?
C1 B3 B4 58.6(4) . . ?
C1 B3 B2 59.1(4) . . ?
C1 B3 B8 105.7(6) . . ?
C1 B3 B7 105.9(6) . . ?
C1 B3 H3 121(4) . . ?
B4 B3 H3 123(4) . . ?
B2 B3 B4 107.5(6) . . ?
B2 B3 B8 108.6(6) . . ?
B2 B3 B7 60.5(5) . . ?
B2 B3 H3 118(4) . . ?
B8 B3 B4 59.7(4) . . ?
B8 B3 H3 126(4) . . ?
B7 B3 B4 107.3(6) . . ?
B7 B3 B8 60.0(5) . . ?
B7 B3 H3 123(4) . . ?
C1 B2 B1 57.5(4) . . ?
C1 B2 B3 59.1(4) . . ?
C1 B2 B6 104.9(5) . . ?
C1 B2 B7 105.5(6) . . ?
C1 B2 H2 118(5) . . ?
B1 B2 H2 114(5) . . ?
B3 B2 B1 106.8(5) . . ?
B3 B2 B6 108.8(6) . . ?
B3 B2 B7 60.1(5) . . ?
B3 B2 H2 126(5) . . ?
B6 B2 B1 59.7(4) . . ?
B6 B2 H2 121(5) . . ?
B7 B2 B1 107.8(6) . . ?
B7 B2 B6 61.1(5) . . ?
B7 B2 H2 131(5) . . ?
B4 B8 B9 60.5(4) . . ?
B4 B8 B3 60.4(4) . . ?
B4 B8 B10 107.2(6) . . ?
B4 B8 B7 107.6(6) . . ?
B4 B8 H8A 118(6) . . ?
B9 B8 B10 59.8(5) . . ?
B9 B8 H8A 109(6) . . ?
B3 B8 B9 109.3(6) . . ?
B3 B8 B10 107.3(7) . . ?
B3 B8 H8A 131(6) . . ?
B10 B8 H8A 118(6) . . ?
B7 B8 B9 108.2(7) . . ?
B7 B8 B3 59.7(5) . . ?
B7 B8 B10 59.5(5) . . ?
B7 B8 H8A 131(6) . . ?
C2 B5 B9 58.6(4) . . ?
C2 B5 B1 58.8(4) . . ?
C2 B5 B6 106.4(5) . . ?
C2 B5 B10 105.4(5) . . ?
C2 B5 H5 114(3) . . ?
B9 B5 H5 117(3) . . ?
B1 B5 B9 107.5(5) . . ?
B1 B5 B10 108.6(6) . . ?
B1 B5 H5 119(3) . . ?
B6 B5 B9 108.2(6) . . ?
B6 B5 B1 60.9(5) . . ?
B6 B5 B10 60.4(5) . . ?
B6 B5 H5 130(3) . . ?
B10 B5 B9 59.7(5) . . ?
B10 B5 H5 129(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
B1 B6 B7 107.7(6) . . ?
B1 B6 H6A 125(7) . . ?
B2 B6 B1 61.3(4) . . ?
B2 B6 B10 107.6(6) . . ?
B2 B6 B7 59.3(5) . . ?
B2 B6 H6A 121(8) . . ?
B5 B6 B1 59.8(4) . . ?
B5 B6 B2 109.3(5) . . ?
B5 B6 B10 60.5(5) . . ?
B5 B6 B7 107.8(6) . . ?
B5 B6 H6A 123(8) . . ?
B10 B6 B1 107.8(6) . . ?
B10 B6 B7 59.2(5) . . ?
B10 B6 H6A 120(7) . . ?
B7 B6 H6A 119(7) . . ?
B9 B10 B8 59.4(5) . . ?
B9 B10 H10A 123(3) . . ?
B8 B10 H10A 126(3) . . ?
B5 B10 B9 60.6(5) . . ?
B5 B10 B8 107.4(5) . . ?
B5 B10 H10A 119(3) . . ?
B6 B10 B9 108.0(5) . . ?
B6 B10 B8 107.6(6) . . ?
B6 B10 B5 59.1(5) . . ?
B6 B10 H10A 119(3) . . ?
B7 B10 B9 107.9(6) . . ?
B7 B10 B8 59.4(5) . . ?
B7 B10 B5 108.2(6) . . ?
B7 B10 B6 61.0(5) . . ?
B7 B10 H10A 122(3) . . ?
B3 B7 B2 59.5(4) . . ?
B3 B7 B8 60.2(5) . . ?
B3 B7 B6 107.1(6) . . ?
B3 B7 B10 109.1(6) . . ?
B3 B7 H7A 120(4) . . ?
B2 B7 B6 59.6(5) . . ?
B2 B7 B10 108.2(6) . . ?
B2 B7 H7A 119(4) . . ?
B8 B7 B2 108.0(5) . . ?
B8 B7 B6 108.0(6) . . ?
B8 B7 B10 61.1(5) . . ?
B8 B7 H7A 123(4) . . ?
B6 B7 H7A 122(4) . . ?
B10 B7 B6 59.8(5) . . ?
B10 B7 H7A 124(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Si2 N4 C4 N3 -4.8(4) . . . . ?
Si2 N4 C4 C19 177.8(5) . . . . ?
Si2 N4 C29 C32 20.6(8) . . . . ?
Si2 N4 C29 C31 139.3(6) . . . . ?
Si2 N4 C29 C30 -98.2(7) . . . . ?
Si2 N3 C4 N4 4.9(4) . . . . ?
Si2 N3 C4 C19 -177.7(5) . . . . ?
Si2 N3 C25 C27 91.3(7) . . . . ?
Si2 N3 C25 C26 -144.6(5) . . . . ?
Si2 N3 C25 C28 -27.1(8) . . . . ?
Si2 C2 C1 Si1 0.0(6) . . . . ?
Si2 C2 C1 B4 -105.7(5) . . . . ?
Si2 C2 C1 B1 107.9(5) . . . . ?
Si2 C2 C1 B3 -144.6(4) . . . . ?
Si2 C2 C1 B2 149.1(5) . . . . ?
Si2 C2 B4 C1 108.1(4) . . . . ?
Si2 C2 B4 B9 -114.1(5) . . . . ?
Si2 C2 B4 B3 144.5(4) . . . . ?
Si2 C2 B4 B8 -152.6(5) . . . . ?
Si2 C2 B9 B4 105.3(5) . . . . ?
Si2 C2 B9 B8 143.4(5) . . . . ?
Si2 C2 B9 B5 -115.0(5) . . . . ?
Si2 C2 B9 B10 -153.5(4) . . . . ?
Si2 C2 B1 C1 -106.9(4) . . . . ?
Si2 C2 B1 B2 -144.1(4) . . . . ?
Si2 C2 B1 B5 115.7(5) . . . . ?
Si2 C2 B1 B6 154.3(4) . . . . ?
Si2 C2 B5 B9 111.9(6) . . . . ?
Si2 C2 B5 B1 -106.7(5) . . . . ?
Si2 C2 B5 B6 -146.4(5) . . . . ?
Si2 C2 B5 B10 150.6(5) . . . . ?
Si1 N1 C3 N2 -3.0(5) . . . . ?
Si1 N1 C3 C5 -179.9(6) . . . . ?
Si1 N1 C11 C12 27.8(10) . . . . ?
Si1 N1 C11 C14 146.2(6) . . . . ?
Si1 N1 C11 C13 -91.6(8) . . . . ?
Si1 N2 C3 N1 3.0(5) . . . . ?
Si1 N2 C3 C5 179.9(6) . . . . ?
Si1 N2 C15 C18 -26.9(10) . . . . ?
Si1 N2 C15 C17 -146.4(7) . . . . ?
Si1 N2 C15 C16 90.9(8) . . . . ?
Si1 C1 B4 C2 -107.8(4) . . . . ?
Si1 C1 B4 B9 -144.9(4) . . . . ?
Si1 C1 B4 B3 113.9(5) . . . . ?
Si1 C1 B4 B8 152.2(4) . . . . ?
Si1 C1 B1 C2 107.1(5) . . . . ?
Si1 C1 B1 B2 -115.9(5) . . . . ?
Si1 C1 B1 B5 144.5(4) . . . . ?
Si1 C1 B1 B6 -153.6(5) . . . . ?
Si1 C1 B3 B4 -105.4(5) . . . . ?
Si1 C1 B3 B2 113.8(5) . . . . ?
Si1 C1 B3 B8 -143.6(5) . . . . ?
Si1 C1 B3 B7 153.7(5) . . . . ?
Si1 C1 B2 B1 107.8(5) . . . . ?
Si1 C1 B2 B3 -111.0(6) . . . . ?
Si1 C1 B2 B6 145.8(5) . . . . ?
Si1 C1 B2 B7 -150.7(5) . . . . ?
Al1 Si2 N4 C4 -120.5(3) . . . . ?
Al1 Si2 N4 C29 47.2(7) . . . . ?
Al1 Si2 N3 C4 119.2(3) . . . . ?
Al1 Si2 N3 C25 -39.9(7) . . . . ?
Al1 Si1 N1 C3 -122.3(3) . . . . ?
Al1 Si1 N1 C11 42.0(8) . . . . ?
Al1 Si1 N2 C3 122.3(3) . . . . ?
Al1 Si1 N2 C15 -41.6(8) . . . . ?
N4 Si2 N3 C4 -3.6(3) . . . . ?
N4 Si2 N3 C25 -162.7(6) . . . . ?
N3 Si2 N4 C4 3.6(3) . . . . ?
N3 Si2 N4 C29 171.4(7) . . . . ?
N1 Si1 N2 C3 -2.2(4) . . . . ?
N1 Si1 N2 C15 -166.2(7) . . . . ?
N1 C3 C5 C6 -91.8(8) . . . . ?
N1 C3 C5 C10 89.5(8) . . . . ?
N2 Si1 N1 C3 2.2(4) . . . . ?
N2 Si1 N1 C11 166.6(7) . . . . ?
N2 C3 C5 C6 91.8(9) . . . . ?
N2 C3 C5 C10 -86.9(9) . . . . ?
C19 C24 C23 C22 0.6(11) . . . . ?
C19 C20 C21 C22 -0.7(10) . . . . ?
C2 Si2 N4 C4 108.0(4) . . . . ?
C2 Si2 N4 C29 -84.3(6) . . . . ?
C2 Si2 N3 C4 -109.3(4) . . . . ?
C2 Si2 N3 C25 91.7(6) . . . . ?
C2 C1 B4 B9 -37.1(4) . . . . ?
C2 C1 B4 B3 -138.4(5) . . . . ?
C2 C1 B4 B8 -100.0(5) . . . . ?
C2 C1 B1 B2 137.0(5) . . . . ?
C2 C1 B1 B5 37.4(4) . . . . ?
C2 C1 B1 B6 99.3(6) . . . . ?
C2 C1 B3 B4 37.4(4) . . . . ?
C2 C1 B3 B2 -103.4(5) . . . . ?
C2 C1 B3 B8 -0.8(7) . . . . ?
C2 C1 B3 B7 -63.5(6) . . . . ?
C2 C1 B2 B1 -39.1(5) . . . . ?
C2 C1 B2 B3 102.1(5) . . . . ?
C2 C1 B2 B6 -1.1(7) . . . . ?
C2 C1 B2 B7 62.4(6) . . . . ?
C2 B4 B9 B8 -136.3(6) . . . . ?
C2 B4 B9 B5 -34.7(5) . . . . ?
C2 B4 B9 B10 -97.2(6) . . . . ?
C2 B4 B3 C1 -37.4(4) . . . . ?
C2 B4 B3 B2 -2.8(7) . . . . ?
C2 B4 B3 B8 98.9(6) . . . . ?
C2 B4 B3 B7 60.9(7) . . . . ?
C2 B4 B8 B9 38.1(5) . . . . ?
C2 B4 B8 B3 -101.2(6) . . . . ?
C2 B4 B8 B10 -0.7(8) . . . . ?
C2 B4 B8 B7 -63.3(7) . . . . ?
C2 B9 B8 B4 -37.4(5) . . . . ?
C2 B9 B8 B3 -0.5(8) . . . . ?
C2 B9 B8 B10 98.9(6) . . . . ?
C2 B9 B8 B7 63.0(7) . . . . ?
C2 B9 B5 B1 -34.0(5) . . . . ?
C2 B9 B5 B6 -98.4(6) . . . . ?
C2 B9 B5 B10 -135.8(6) . . . . ?
C2 B9 B10 B8 -99.3(6) . . . . ?
C2 B9 B10 B5 37.8(5) . . . . ?
C2 B9 B10 B6 1.0(7) . . . . ?
C2 B9 B10 B7 -63.5(7) . . . . ?
C2 B1 B2 C1 38.5(4) . . . . ?
C2 B1 B2 B3 4.3(7) . . . . ?
C2 B1 B2 B6 -98.0(6) . . . . ?
C2 B1 B2 B7 -58.9(6) . . . . ?
C2 B1 B5 B9 33.9(5) . . . . ?
C2 B1 B5 B6 135.5(6) . . . . ?
C2 B1 B5 B10 97.1(6) . . . . ?
C2 B1 B6 B2 100.5(6) . . . . ?
C2 B1 B6 B5 -38.5(5) . . . . ?
C2 B1 B6 B10 -0.2(7) . . . . ?
C2 B1 B6 B7 62.3(7) . . . . ?
C2 B5 B6 B1 38.7(5) . . . . ?
C2 B5 B6 B2 1.1(8) . . . . ?
C2 B5 B6 B10 -98.7(6) . . . . ?
C2 B5 B6 B7 -61.8(7) . . . . ?
C2 B5 B10 B9 -38.1(5) . . . . ?
C2 B5 B10 B8 -0.1(8) . . . . ?
C2 B5 B10 B6 100.4(6) . . . . ?
C2 B5 B10 B7 62.6(8) . . . . ?
C1 Si1 N1 C3 106.5(4) . . . . ?
C1 Si1 N1 C11 -89.1(7) . . . . ?
C1 Si1 N2 C3 -106.2(4) . . . . ?
C1 Si1 N2 C15 89.8(7) . . . . ?
C1 C2 B4 B9 137.8(5) . . . . ?
C1 C2 B4 B3 36.4(4) . . . . ?
C1 C2 B4 B8 99.3(6) . . . . ?
C1 C2 B9 B4 -38.2(5) . . . . ?
C1 C2 B9 B8 0.0(7) . . . . ?
C1 C2 B9 B5 101.6(5) . . . . ?
C1 C2 B9 B10 63.1(6) . . . . ?
C1 C2 B1 B2 -37.2(4) . . . . ?
C1 C2 B1 B5 -137.4(5) . . . . ?
C1 C2 B1 B6 -98.8(6) . . . . ?
C1 C2 B5 B9 -103.5(5) . . . . ?
C1 C2 B5 B1 37.9(5) . . . . ?
C1 C2 B5 B6 -1.8(7) . . . . ?
C1 C2 B5 B10 -64.8(7) . . . . ?
C1 B4 B9 C2 38.0(4) . . . . ?
C1 B4 B9 B8 -98.3(6) . . . . ?
C1 B4 B9 B5 3.2(7) . . . . ?
C1 B4 B9 B10 -59.2(7) . . . . ?
C1 B4 B3 B2 34.6(5) . . . . ?
C1 B4 B3 B8 136.3(6) . . . . ?
C1 B4 B3 B7 98.3(6) . . . . ?
C1 B4 B8 B9 101.6(6) . . . . ?
C1 B4 B8 B3 -37.7(5) . . . . ?
C1 B4 B8 B10 62.8(7) . . . . ?
C1 B4 B8 B7 0.2(7) . . . . ?
C1 B1 B2 B3 -34.2(5) . . . . ?
C1 B1 B2 B6 -136.5(6) . . . . ?
C1 B1 B2 B7 -97.4(6) . . . . ?
C1 B1 B5 C2 -38.3(5) . . . . ?
C1 B1 B5 B9 -4.4(7) . . . . ?
C1 B1 B5 B6 97.1(6) . . . . ?
C1 B1 B5 B10 58.8(7) . . . . ?
C1 B1 B6 B2 37.2(5) . . . . ?
C1 B1 B6 B5 -101.8(6) . . . . ?
C1 B1 B6 B10 -63.6(7) . . . . ?
C1 B1 B6 B7 -1.0(7) . . . . ?
C1 B3 B2 B1 33.5(5) . . . . ?
C1 B3 B2 B6 96.5(6) . . . . ?
C1 B3 B2 B7 134.8(6) . . . . ?
C1 B3 B8 B4 37.8(5) . . . . ?
C1 B3 B8 B9 0.8(8) . . . . ?
C1 B3 B8 B10 -62.6(7) . . . . ?
C1 B3 B8 B7 -99.5(6) . . . . ?
C1 B3 B7 B2 -39.3(5) . . . . ?
C1 B3 B7 B8 99.3(6) . . . . ?
C1 B3 B7 B6 -2.1(8) . . . . ?
C1 B3 B7 B10 61.1(8) . . . . ?
C1 B2 B6 B1 -36.9(5) . . . . ?
C1 B2 B6 B5 0.0(8) . . . . ?
C1 B2 B6 B10 64.1(7) . . . . ?
C1 B2 B6 B7 99.8(6) . . . . ?
C1 B2 B7 B3 39.2(5) . . . . ?
C1 B2 B7 B8 2.0(7) . . . . ?
C1 B2 B7 B6 -98.7(6) . . . . ?
C1 B2 B7 B10 -62.6(7) . . . . ?
C4 Si2 N4 C29 167.7(8) . . . . ?
C4 Si2 N3 C25 -159.0(8) . . . . ?
C4 N4 C29 C32 -175.2(5) . . . . ?
C4 N4 C29 C31 -56.5(8) . . . . ?
C4 N4 C29 C30 66.0(8) . . . . ?
C4 N3 C25 C27 -61.4(8) . . . . ?
C4 N3 C25 C26 62.7(8) . . . . ?
C4 N3 C25 C28 -179.8(6) . . . . ?
C4 C19 C24 C23 179.2(6) . . . . ?
C4 C19 C20 C21 -179.1(6) . . . . ?
C3 Si1 N1 C11 164.4(9) . . . . ?
C3 Si1 N2 C15 -163.9(9) . . . . ?
C3 N1 C11 C12 -172.5(6) . . . . ?
C3 N1 C11 C14 -54.2(9) . . . . ?
C3 N1 C11 C13 68.1(9) . . . . ?
C3 N2 C15 C18 173.9(6) . . . . ?
C3 N2 C15 C17 54.4(10) . . . . ?
C3 N2 C15 C16 -68.3(9) . . . . ?
C3 C5 C6 C7 -179.0(7) . . . . ?
C3 C5 C10 C9 -179.7(6) . . . . ?
C25 N3 C4 Si2 162.0(7) . . . . ?
C25 N3 C4 N4 166.9(5) . . . . ?
C25 N3 C4 C19 -15.7(9) . . . . ?
C24 C19 C4 N4 92.4(8) . . . . ?
C24 C19 C4 N3 -84.5(8) . . . . ?
C24 C19 C20 C21 1.4(9) . . . . ?
C20 C19 C4 N4 -87.2(8) . . . . ?
C20 C19 C4 N3 96.0(7) . . . . ?
C20 C19 C24 C23 -1.3(10) . . . . ?
C29 N4 C4 Si2 -170.0(6) . . . . ?
C29 N4 C4 N3 -174.8(5) . . . . ?
C29 N4 C4 C19 7.8(9) . . . . ?
C23 C22 C21 C20 0.0(11) . . . . ?
C5 C6 C7 C8 -0.6(12) . . . . ?
C5 C10 C9 C8 -1.8(11) . . . . ?
C21 C22 C23 C24 0.1(11) . . . . ?
C11 N1 C3 Si1 -166.9(7) . . . . ?
C11 N1 C3 N2 -169.9(6) . . . . ?
C11 N1 C3 C5 13.2(10) . . . . ?
C6 C5 C10 C9 1.6(11) . . . . ?
C15 N2 C3 Si1 166.6(8) . . . . ?
C15 N2 C3 N1 169.6(6) . . . . ?
C15 N2 C3 C5 -13.5(11) . . . . ?
C10 C5 C6 C7 -0.3(11) . . . . ?
B4 C2 C1 Si1 105.6(5) . . . . ?
B4 C2 C1 B1 -146.4(5) . . . . ?
B4 C2 C1 B3 -39.0(5) . . . . ?
B4 C2 C1 B2 -105.3(6) . . . . ?
B4 C2 B9 B8 38.1(5) . . . . ?
B4 C2 B9 B5 139.7(5) . . . . ?
B4 C2 B9 B10 101.2(6) . . . . ?
B4 C2 B1 C1 30.9(5) . . . . ?
B4 C2 B1 B2 -6.3(6) . . . . ?
B4 C2 B1 B5 -106.5(5) . . . . ?
B4 C2 B1 B6 -67.9(6) . . . . ?
B4 C2 B5 B9 -39.0(5) . . . . ?
B4 C2 B5 B1 102.4(6) . . . . ?
B4 C2 B5 B6 62.7(7) . . . . ?
B4 C2 B5 B10 -0.3(7) . . . . ?
B4 C1 B1 C2 -30.7(5) . . . . ?
B4 C1 B1 B2 106.3(6) . . . . ?
B4 C1 B1 B5 6.7(7) . . . . ?
B4 C1 B1 B6 68.6(6) . . . . ?
B4 C1 B3 B2 -140.8(5) . . . . ?
B4 C1 B3 B8 -38.2(5) . . . . ?
B4 C1 B3 B7 -100.9(6) . . . . ?
B4 C1 B2 B1 -103.5(5) . . . . ?
B4 C1 B2 B3 37.7(5) . . . . ?
B4 C1 B2 B6 -65.6(7) . . . . ?
B4 C1 B2 B7 -2.0(7) . . . . ?
B4 B9 B8 B3 37.0(6) . . . . ?
B4 B9 B8 B10 136.3(6) . . . . ?
B4 B9 B8 B7 100.4(6) . . . . ?
B4 B9 B5 C2 34.8(4) . . . . ?
B4 B9 B5 B1 0.7(7) . . . . ?
B4 B9 B5 B6 -63.7(6) . . . . ?
B4 B9 B5 B10 -101.0(6) . . . . ?
B4 B9 B10 B8 -38.6(6) . . . . ?
B4 B9 B10 B5 98.4(6) . . . . ?
B4 B9 B10 B6 61.7(7) . . . . ?
B4 B9 B10 B7 -2.8(8) . . . . ?
B4 B3 B2 C1 -34.4(5) . . . . ?
B4 B3 B2 B1 -0.9(7) . . . . ?
B4 B3 B2 B6 62.0(6) . . . . ?
B4 B3 B2 B7 100.3(6) . . . . ?
B4 B3 B8 B9 -37.0(6) . . . . ?
B4 B3 B8 B10 -100.3(6) . . . . ?
B4 B3 B8 B7 -137.3(6) . . . . ?
B4 B3 B7 B2 -100.7(6) . . . . ?
B4 B3 B7 B8 37.8(6) . . . . ?
B4 B3 B7 B6 -63.5(7) . . . . ?
B4 B3 B7 B10 -0.3(8) . . . . ?
B4 B8 B10 B9 39.0(6) . . . . ?
B4 B8 B10 B5 0.5(8) . . . . ?
B4 B8 B10 B6 -61.8(8) . . . . ?
B4 B8 B10 B7 -100.7(6) . . . . ?
B4 B8 B7 B3 -38.2(5) . . . . ?
B4 B8 B7 B2 -1.4(8) . . . . ?
B4 B8 B7 B6 61.6(7) . . . . ?
B4 B8 B7 B10 100.0(6) . . . . ?
B9 C2 C1 Si1 145.1(4) . . . . ?
B9 C2 C1 B4 39.5(5) . . . . ?
B9 C2 C1 B1 -106.9(5) . . . . ?
B9 C2 C1 B3 0.6(7) . . . . ?
B9 C2 C1 B2 -65.8(6) . . . . ?
B9 C2 B4 C1 -137.8(5) . . . . ?
B9 C2 B4 B3 -101.4(6) . . . . ?
B9 C2 B4 B8 -38.5(5) . . . . ?
B9 C2 B1 C1 99.7(5) . . . . ?
B9 C2 B1 B2 62.5(6) . . . . ?
B9 C2 B1 B5 -37.7(5) . . . . ?
B9 C2 B1 B6 0.9(7) . . . . ?
B9 C2 B5 B1 141.4(5) . . . . ?
B9 C2 B5 B6 101.7(6) . . . . ?
B9 C2 B5 B10 38.7(6) . . . . ?
B9 B4 B3 C1 -99.8(6) . . . . ?
B9 B4 B3 B2 -65.1(7) . . . . ?
B9 B4 B3 B8 36.6(6) . . . . ?
B9 B4 B3 B7 -1.4(7) . . . . ?
B9 B4 B8 B3 -139.3(6) . . . . ?
B9 B4 B8 B10 -38.7(6) . . . . ?
B9 B4 B8 B7 -101.3(7) . . . . ?
B9 B8 B10 B5 -38.5(6) . . . . ?
B9 B8 B10 B6 -100.8(6) . . . . ?
B9 B8 B10 B7 -139.7(6) . . . . ?
B9 B8 B7 B3 -102.1(6) . . . . ?
B9 B8 B7 B2 -65.3(7) . . . . ?
B9 B8 B7 B6 -2.3(7) . . . . ?
B9 B8 B7 B10 36.1(5) . . . . ?
B9 B5 B6 B1 100.3(6) . . . . ?
B9 B5 B6 B2 62.7(8) . . . . ?
B9 B5 B6 B10 -37.1(5) . . . . ?
B9 B5 B6 B7 -0.2(7) . . . . ?
B9 B5 B10 B8 38.0(6) . . . . ?
B9 B5 B10 B6 138.5(6) . . . . ?
B9 B5 B10 B7 100.7(6) . . . . ?
B9 B10 B7 B3 2.0(9) . . . . ?
B9 B10 B7 B2 65.1(8) . . . . ?
B9 B10 B7 B8 -35.8(6) . . . . ?
B9 B10 B7 B6 101.1(6) . . . . ?
B1 C2 C1 Si1 -108.0(5) . . . . ?
B1 C2 C1 B4 146.4(5) . . . . ?
B1 C2 C1 B3 107.5(6) . . . . ?
B1 C2 C1 B2 41.1(5) . . . . ?
B1 C2 B4 C1 -30.7(5) . . . . ?
B1 C2 B4 B9 107.2(5) . . . . ?
B1 C2 B4 B3 5.8(6) . . . . ?
B1 C2 B4 B8 68.6(6) . . . . ?
B1 C2 B9 B4 -102.5(6) . . . . ?
B1 C2 B9 B8 -64.4(7) . . . . ?
B1 C2 B9 B5 37.3(5) . . . . ?
B1 C2 B9 B10 -1.2(7) . . . . ?
B1 C2 B5 B9 -141.4(5) . . . . ?
B1 C2 B5 B6 -39.7(6) . . . . ?
B1 C2 B5 B10 -102.7(6) . . . . ?
B1 C1 B4 C2 30.9(5) . . . . ?
B1 C1 B4 B9 -6.3(7) . . . . ?
B1 C1 B4 B3 -107.5(6) . . . . ?
B1 C1 B4 B8 -69.1(6) . . . . ?
B1 C1 B3 B4 102.4(5) . . . . ?
B1 C1 B3 B2 -38.4(5) . . . . ?
B1 C1 B3 B8 64.2(7) . . . . ?
B1 C1 B3 B7 1.5(7) . . . . ?
B1 C1 B2 B3 141.2(6) . . . . ?
B1 C1 B2 B6 38.0(6) . . . . ?
B1 C1 B2 B7 101.5(6) . . . . ?
B1 B2 B6 B5 36.9(6) . . . . ?
B1 B2 B6 B10 101.0(6) . . . . ?
B1 B2 B6 B7 136.7(6) . . . . ?
B1 B2 B7 B3 99.5(6) . . . . ?
B1 B2 B7 B8 62.3(7) . . . . ?
B1 B2 B7 B6 -38.4(5) . . . . ?
B1 B2 B7 B10 -2.4(8) . . . . ?
B1 B5 B6 B2 -37.6(6) . . . . ?
B1 B5 B6 B10 -137.4(6) . . . . ?
B1 B5 B6 B7 -100.5(6) . . . . ?
B1 B5 B10 B9 -99.8(6) . . . . ?
B1 B5 B10 B8 -61.9(8) . . . . ?
B1 B5 B10 B6 38.6(5) . . . . ?
B1 B5 B10 B7 0.9(8) . . . . ?
B1 B6 B10 B9 -0.5(8) . . . . ?
B1 B6 B10 B8 62.3(7) . . . . ?
B1 B6 B10 B5 -37.9(5) . . . . ?
B1 B6 B10 B7 100.4(6) . . . . ?
B1 B6 B7 B3 2.0(8) . . . . ?
B1 B6 B7 B2 39.1(5) . . . . ?
B1 B6 B7 B8 -61.5(7) . . . . ?
B1 B6 B7 B10 -100.6(6) . . . . ?
C9 C8 C7 C6 0.4(13) . . . . ?
C7 C8 C9 C10 0.8(12) . . . . ?
B3 C1 B4 C2 138.4(5) . . . . ?
B3 C1 B4 B9 101.2(6) . . . . ?
B3 C1 B4 B8 38.4(5) . . . . ?
B3 C1 B1 C2 -99.6(5) . . . . ?
B3 C1 B1 B2 37.4(6) . . . . ?
B3 C1 B1 B5 -62.2(6) . . . . ?
B3 C1 B1 B6 -0.3(7) . . . . ?
B3 C1 B2 B1 -141.2(6) . . . . ?
B3 C1 B2 B6 -103.2(7) . . . . ?
B3 C1 B2 B7 -39.7(5) . . . . ?
B3 B4 B9 C2 99.8(6) . . . . ?
B3 B4 B9 B8 -36.5(6) . . . . ?
B3 B4 B9 B5 65.0(6) . . . . ?
B3 B4 B9 B10 2.6(8) . . . . ?
B3 B4 B8 B9 139.3(6) . . . . ?
B3 B4 B8 B10 100.5(7) . . . . ?
B3 B4 B8 B7 37.9(6) . . . . ?
B3 B2 B6 B1 -98.9(6) . . . . ?
B3 B2 B6 B5 -61.9(8) . . . . ?
B3 B2 B6 B10 2.2(7) . . . . ?
B3 B2 B6 B7 37.9(5) . . . . ?
B3 B2 B7 B8 -37.2(6) . . . . ?
B3 B2 B7 B6 -137.9(6) . . . . ?
B3 B2 B7 B10 -101.8(7) . . . . ?
B3 B8 B10 B9 102.6(6) . . . . ?
B3 B8 B10 B5 64.1(8) . . . . ?
B3 B8 B10 B6 1.8(8) . . . . ?
B3 B8 B10 B7 -37.1(5) . . . . ?
B3 B8 B7 B2 36.8(5) . . . . ?
B3 B8 B7 B6 99.8(6) . . . . ?
B3 B8 B7 B10 138.2(6) . . . . ?
B2 C1 B4 C2 101.2(5) . . . . ?
B2 C1 B4 B9 64.0(6) . . . . ?
B2 C1 B4 B3 -37.2(5) . . . . ?
B2 C1 B4 B8 1.2(7) . . . . ?
B2 C1 B1 C2 -137.0(5) . . . . ?
B2 C1 B1 B5 -99.6(6) . . . . ?
B2 C1 B1 B6 -37.6(5) . . . . ?
B2 C1 B3 B4 140.8(5) . . . . ?
B2 C1 B3 B8 102.6(6) . . . . ?
B2 C1 B3 B7 39.9(5) . . . . ?
B2 B1 B5 C2 -99.4(5) . . . . ?
B2 B1 B5 B9 -65.5(6) . . . . ?
B2 B1 B5 B6 36.1(5) . . . . ?
B2 B1 B5 B10 -2.3(7) . . . . ?
B2 B1 B6 B5 -139.0(6) . . . . ?
B2 B1 B6 B10 -100.7(7) . . . . ?
B2 B1 B6 B7 -38.2(6) . . . . ?
B2 B3 B8 B4 99.9(6) . . . . ?
B2 B3 B8 B9 62.9(8) . . . . ?
B2 B3 B8 B10 -0.4(7) . . . . ?
B2 B3 B8 B7 -37.4(5) . . . . ?
B2 B3 B7 B8 138.5(6) . . . . ?
B2 B3 B7 B6 37.2(6) . . . . ?
B2 B3 B7 B10 100.4(7) . . . . ?
B2 B6 B10 B9 -65.2(7) . . . . ?
B2 B6 B10 B8 -2.4(8) . . . . ?
B2 B6 B10 B5 -102.6(6) . . . . ?
B2 B6 B10 B7 35.7(5) . . . . ?
B2 B6 B7 B3 -37.2(5) . . . . ?
B2 B6 B7 B8 -100.7(6) . . . . ?
B2 B6 B7 B10 -139.7(6) . . . . ?
B8 B4 B9 C2 136.3(6) . . . . ?
B8 B4 B9 B5 101.6(6) . . . . ?
B8 B4 B9 B10 39.1(6) . . . . ?
B8 B4 B3 C1 -136.3(6) . . . . ?
B8 B4 B3 B2 -101.7(6) . . . . ?
B8 B4 B3 B7 -38.0(6) . . . . ?
B8 B9 B5 C2 97.2(5) . . . . ?
B8 B9 B5 B1 63.1(6) . . . . ?
B8 B9 B5 B6 -1.2(7) . . . . ?
B8 B9 B5 B10 -38.6(5) . . . . ?
B8 B9 B10 B5 137.0(6) . . . . ?
B8 B9 B10 B6 100.3(7) . . . . ?
B8 B9 B10 B7 35.8(6) . . . . ?
B8 B3 B2 C1 -97.5(6) . . . . ?
B8 B3 B2 B1 -64.0(7) . . . . ?
B8 B3 B2 B6 -1.1(7) . . . . ?
B8 B3 B2 B7 37.2(5) . . . . ?
B8 B3 B7 B2 -138.5(6) . . . . ?
B8 B3 B7 B6 -101.3(7) . . . . ?
B8 B3 B7 B10 -38.1(6) . . . . ?
B8 B10 B7 B3 37.8(6) . . . . ?
B8 B10 B7 B2 100.9(6) . . . . ?
B8 B10 B7 B6 136.9(6) . . . . ?
B5 C2 C1 Si1 -147.2(5) . . . . ?
B5 C2 C1 B4 107.2(6) . . . . ?
B5 C2 C1 B1 -39.3(5) . . . . ?
B5 C2 C1 B3 68.2(6) . . . . ?
B5 C2 C1 B2 1.9(7) . . . . ?
B5 C2 B4 C1 -98.7(5) . . . . ?
B5 C2 B4 B9 39.1(6) . . . . ?
B5 C2 B4 B3 -62.2(6) . . . . ?
B5 C2 B4 B8 0.6(7) . . . . ?
B5 C2 B9 B4 -139.7(5) . . . . ?
B5 C2 B9 B8 -101.6(6) . . . . ?
B5 C2 B9 B10 -38.5(5) . . . . ?
B5 C2 B1 C1 137.4(5) . . . . ?
B5 C2 B1 B2 100.2(5) . . . . ?
B5 C2 B1 B6 38.6(5) . . . . ?
B5 B9 B8 B4 -98.2(6) . . . . ?
B5 B9 B8 B3 -61.2(7) . . . . ?
B5 B9 B8 B10 38.1(5) . . . . ?
B5 B9 B8 B7 2.2(7) . . . . ?
B5 B9 B10 B8 -137.0(6) . . . . ?
B5 B9 B10 B6 -36.7(5) . . . . ?
B5 B9 B10 B7 -101.2(7) . . . . ?
B5 B1 B2 C1 100.3(6) . . . . ?
B5 B1 B2 B3 66.1(6) . . . . ?
B5 B1 B2 B6 -36.2(6) . . . . ?
B5 B1 B2 B7 2.9(7) . . . . ?
B5 B1 B6 B2 139.0(6) . . . . ?
B5 B1 B6 B10 38.2(5) . . . . ?
B5 B1 B6 B7 100.7(7) . . . . ?
B5 B6 B10 B9 37.4(5) . . . . ?
B5 B6 B10 B8 100.2(6) . . . . ?
B5 B6 B10 B7 138.3(6) . . . . ?
B5 B6 B7 B3 65.1(7) . . . . ?
B5 B6 B7 B2 102.2(6) . . . . ?
B5 B6 B7 B8 1.6(7) . . . . ?
B5 B6 B7 B10 -37.4(5) . . . . ?
B5 B10 B7 B3 -62.2(8) . . . . ?
B5 B10 B7 B2 1.0(8) . . . . ?
B5 B10 B7 B8 -99.9(6) . . . . ?
B5 B10 B7 B6 36.9(6) . . . . ?
B6 B1 B2 C1 136.5(6) . . . . ?
B6 B1 B2 B3 102.3(6) . . . . ?
B6 B1 B2 B7 39.1(6) . . . . ?
B6 B1 B5 C2 -135.5(6) . . . . ?
B6 B1 B5 B9 -101.6(6) . . . . ?
B6 B1 B5 B10 -38.4(6) . . . . ?
B6 B2 B7 B3 137.9(6) . . . . ?
B6 B2 B7 B8 100.7(6) . . . . ?
B6 B2 B7 B10 36.1(6) . . . . ?
B6 B5 B10 B9 -138.5(6) . . . . ?
B6 B5 B10 B8 -100.5(7) . . . . ?
B6 B5 B10 B7 -37.8(6) . . . . ?
B6 B10 B7 B3 -99.1(6) . . . . ?
B6 B10 B7 B2 -36.0(6) . . . . ?
B6 B10 B7 B8 -136.9(6) . . . . ?
B10 B9 B8 B4 -136.3(6) . . . . ?
B10 B9 B8 B3 -99.3(7) . . . . ?
B10 B9 B8 B7 -35.9(6) . . . . ?
B10 B9 B5 C2 135.8(6) . . . . ?
B10 B9 B5 B1 101.7(6) . . . . ?
B10 B9 B5 B6 37.4(5) . . . . ?
B10 B8 B7 B3 -138.2(6) . . . . ?
B10 B8 B7 B2 -101.4(6) . . . . ?
B10 B8 B7 B6 -38.4(5) . . . . ?
B10 B5 B6 B1 137.4(6) . . . . ?
B10 B5 B6 B2 99.8(7) . . . . ?
B10 B5 B6 B7 36.9(5) . . . . ?
B10 B6 B7 B3 102.5(6) . . . . ?
B10 B6 B7 B2 139.7(6) . . . . ?
B10 B6 B7 B8 39.0(5) . . . . ?
B7 B3 B2 C1 -134.8(6) . . . . ?
B7 B3 B2 B1 -101.3(6) . . . . ?
B7 B3 B2 B6 -38.3(5) . . . . ?
B7 B3 B8 B4 137.3(6) . . . . ?
B7 B3 B8 B9 100.3(7) . . . . ?
B7 B3 B8 B10 37.0(6) . . . . ?
B7 B2 B6 B1 -136.7(6) . . . . ?
B7 B2 B6 B5 -99.8(7) . . . . ?
B7 B2 B6 B10 -35.7(6) . . . . ?
B7 B8 B10 B9 139.7(6) . . . . ?
B7 B8 B10 B5 101.2(7) . . . . ?
B7 B8 B10 B6 38.9(6) . . . . ?
B7 B6 B10 B9 -100.9(6) . . . . ?
B7 B6 B10 B8 -38.1(5) . . . . ?
B7 B6 B10 B5 -138.3(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 152 electrons were 
found in a volume of 904Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.8[C4H10O] per Asymmetric Unit 
which account for 134 electrons 
per unit cell.
;
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 -0.056 0.067 0.858 7.2 0.0 ?
2 -0.018 0.410 0.717 200.5 35.1 '0.8 Et2O'
3 0.000 0.500 0.000 38.3 6.3 '2 ?'
4 0.018 0.590 0.283 200.5 38.7 '0.8 Et2O'
5 0.056 0.933 0.142 7.2 0.3 ?
6 0.482 0.090 0.217 200.5 43.7 '0.8 Et2O'
7 0.518 0.910 0.783 200.5 33.7 '0.8 Et2O'
8 0.500 0.000 0.500 38.3 6.3 '2 ?'
9 0.444 0.433 0.358 7.2 0.0 ?
10 0.556 0.567 0.642 7.2 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5b
_database_code_depnum_ccdc_archive 'CCDC 2418302'
loop_
_audit_author_name
_audit_author_address
'Shenglai Yao'
;Technische Universitaet Berlin
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;
_audit_creation_date             2024-12-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.11.29 svn.rc9064207 for OlexSys, GUI svn.r7097)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H100 Al B10 K N4 O2 Si2, 2[C4H10O]'
_chemical_formula_sum            'C58 H100 Al B10 K N4 O2 Si2'
_chemical_formula_weight         1115.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H90 B10 Si2 N4 Al K O2'
_chemical_oxdiff_usercomment     'Artemis Saddington AS496 (same as CU-5406) '
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   21.7751(10)
_cell_length_b                   15.1015(3)
_cell_length_c                   24.8744(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.723(4)
_cell_angle_gamma                90
_cell_volume                     7699.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11161
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.4750
_cell_measurement_theta_min      3.4340
_cell_oxdiff_angle_alpha         89.974(4)
_cell_oxdiff_angle_beta          109.766(4)
_cell_oxdiff_angle_gamma         90.046(3)
_cell_oxdiff_length_a            21.7752(10)
_cell_oxdiff_length_b            15.1129(6)
_cell_oxdiff_length_c            24.8621(12)
_cell_oxdiff_measurement_reflns_used 11161
_cell_oxdiff_volume              7699.8(6)
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54462
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         3.483
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.5435
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 108.00   1.00   15.00    --   41.37  38.00 -30.00   88
  2  ω    -33.00   1.00   1.00   15.00    --   41.37 -38.00 150.00   34
  3  ω     10.00  93.00   1.00   15.00    --   41.37-125.00 -90.00   83
  4  ω     18.00 116.00   1.00   15.00    --   41.37  38.00  60.00   98
  5  ω      7.00  80.00   1.00   15.00    --   41.37-125.00 120.00   73
  6  ω    104.00 147.00   1.00   17.50    --  103.94  77.00 120.00   43
  7  ω     52.00 128.00   1.00   17.50    --  103.94 -61.00 150.00   76
  8  ω     29.00  80.00   1.00   17.50    --  103.94 -77.00 -60.00   51
  9  ω     45.00 125.00   1.00   17.50    --  103.94 -45.00 -60.00   80
 10  ω     73.00 109.00   1.00   17.50    --  103.94-111.00-150.00   36
 11  ω     32.00  57.00   1.00   17.50    --  103.94-111.00 -90.00   25
 12  ω     82.00 144.00   1.00   17.50    --  103.94  77.00 -90.00   62
 13  ω     64.00 109.00   1.00   17.50    --  103.94-111.00  30.00   45
 14  ω    126.00 153.00   1.00   17.50    --  103.94 111.00 -30.00   27
 15  ω     37.00 123.00   1.00   17.50    --  103.94 -45.00  60.00   86
 16  ω     30.00 109.00   1.00   17.50    --  103.94-111.00 120.00   79
 17  ω     32.00  59.00   1.00   17.50    --  103.94-111.00   0.00   27
 18  ω     67.00 109.00   1.00   17.50    --  103.94-111.00 -60.00   42
 19  ω    104.00 129.00   1.00   17.50    --  103.94 -77.00 -60.00   25
 20  ω     59.00  84.00   1.00   17.50    --  103.94-111.00-180.00   25
 21  ω     16.00 136.00   1.00   17.50    --  103.94   0.00 -60.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9291
_reflns_number_total             13867
_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 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         13867
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1265P)²+9.6593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All B(H,H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C69-C29 \\sim C30-C29 \\sim C32-C29 \\sim C68-C29 \\sim C31-C29 \\sim C67-C29
 with sigma of 0.02
 C69-C68 \\sim C32-C30 \\sim C32-C31 \\sim C68-C67 \\sim C69-C67 \\sim C31-C30
 with sigma of 0.02
 C22-C21 \\sim C60-C59 \\sim C61-C59 \\sim C21-C20 \\sim C61-C60 \\sim C22-C20
 with sigma of 0.02
 C61-C19 \\sim C20-C19 \\sim C21-C19 \\sim C59-C19 \\sim C22-C19 \\sim C60-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C67 \\sim C68 \\sim C69: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C30 \\sim C32 \\sim C31: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
K1 \\sim O1 \\sim O2: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
C22 \\sim C20 \\sim C21: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C31, C32, C30, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, C69, C29, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22, C20, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59, C60, C61, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=1-FVAR(1)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(H6B)=Sof(H3B)=Sof(B2B)=Sof(H2B)=Sof(C1B)=1-FVAR(2)
 Sof(C1)=Sof(H6A)=Sof(H3A)=Sof(B2)=Sof(H2)=FVAR(2)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=1-FVAR(3)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9)
6.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C51(H51A,H51B), C55(H55A,H55B), C57(H57A,H57B)
6.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C28(H28), C43(H43), C27(H27), C45(H45), C14(H14), C46(H46),
 C11(H11), C24(H24), C7(H7), C12(H12), C25(H25), C13(H13), C8(H8)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C35(H35A,H35B,H35C), C39(H39A,H39B,
 H39C), C38(H38A,H38B,H38C), C17(H17A,H17B,H17C), C40(H40A,H40B,H40C), C36(H36A,
 H36B,H36C), C34(H34A,H34B,H34C), C52(H52A,H52B,H52C), C50(H50A,H50B,H50C),
 C54(H54A,H54B,H54C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C58(H58A,H58B,
 H58C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C56(H56A,
 H56B,H56C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C67(H67A,H67B,H67C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C59(H59A,H59B,H59C)
6.e Boron cage BH refined with riding coordinates:
 B5(H5), B6(H6B), B6(H6A), B4(H4), B9(H9A), B3(H3A), B3(H3B), B2(H2), B2B(H2B)
;
_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 0.49941(5) 0.64765(5) 0.95391(4) 0.0405(2) Uani 1 1 d . . . . .
Si2 Si 0.31499(5) 0.48441(6) 0.73055(4) 0.0290(2) Uani 1 1 d . . . . .
Si1 Si 0.29624(6) 0.26734(6) 0.80679(4) 0.0316(3) Uani 1 1 d . . . . .
Al1 Al 0.24316(6) 0.34891(7) 0.71532(5) 0.0306(3) Uani 1 1 d . . . . .
O2 O 0.54636(18) 0.7257(2) 0.87461(14) 0.0507(8) Uani 1 1 d . . . . .
N4 N 0.27926(17) 0.59659(19) 0.72347(14) 0.0330(7) Uani 1 1 d . . . . .
N3 N 0.32850(17) 0.5413(2) 0.66993(14) 0.0328(7) Uani 1 1 d . . . . .
O1 O 0.4420(2) 0.8081(2) 0.96414(15) 0.0583(9) Uani 1 1 d . . . . .
N2 N 0.24375(19) 0.2304(2) 0.84664(15) 0.0400(8) Uani 1 1 d . . . . .
N1 N 0.29392(18) 0.14566(19) 0.80626(14) 0.0340(8) Uani 1 1 d . . . . .
C37 C 0.2357(2) 0.6455(2) 0.74792(18) 0.0365(9) Uani 1 1 d . . . . .
C2 C 0.3864(2) 0.4646(2) 0.79195(16) 0.0317(9) Uani 1 1 d . . . . .
C15 C 0.3282(2) 0.0714(2) 0.78950(18) 0.0383(10) Uani 1 1 d . . . . .
C26 C 0.1424(2) -0.0778(3) 0.8610(2) 0.0415(10) Uani 1 1 d . . . . .
C3 C 0.2515(2) 0.1451(2) 0.83332(16) 0.0353(9) Uani 1 1 d . . . . .
C42 C 0.2182(2) 0.7012(3) 0.59733(18) 0.0405(10) Uani 1 1 d . . . . .
H42 H 0.1874 0.6542 0.5901 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2949(2) 0.6119(2) 0.67691(17) 0.0333(9) Uani 1 1 d . . . . .
C6 C 0.1431(2) 0.3586(3) 0.68350(16) 0.0351(9) Uani 1 1 d . . . . .
H6 H 0.1212 0.3941 0.7057 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2780(2) 0.6925(2) 0.63973(17) 0.0343(9) Uani 1 1 d . . . . .
C33 C 0.3620(2) 0.5223(3) 0.62894(17) 0.0369(10) Uani 1 1 d . . . . .
C44 C 0.2473(2) 0.8484(3) 0.57497(18) 0.0429(11) Uani 1 1 d . . . . .
C5 C 0.1381(2) 0.3903(3) 0.62585(18) 0.0378(9) Uani 1 1 d . . . . .
C1 C 0.3766(5) 0.3182(5) 0.8436(5) 0.030(2) Uani 0.65(3) 1 d . . P A 3
C28 C 0.2361(2) 0.0198(3) 0.89425(19) 0.0419(10) Uani 1 1 d . . . . .
H28 H 0.2754 0.0364 0.9234 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2196(2) 0.2743(3) 0.64148(18) 0.0391(10) Uani 1 1 d . . . . .
H9 H 0.2558 0.2460 0.6315 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1804(2) 0.3448(3) 0.60297(17) 0.0392(10) Uani 1 1 d . . . . .
C23 C 0.2145(2) 0.0672(3) 0.84376(18) 0.0402(10) Uani 1 1 d . . . . .
C29 C 0.1015(2) -0.1533(3) 0.8711(2) 0.0477(11) Uani 1 1 d D U . . .
C43 C 0.2029(2) 0.7777(3) 0.56543(19) 0.0438(11) Uani 1 1 d . . . . .
H43 H 0.1614 0.7829 0.5364 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2004(2) -0.0525(3) 0.90241(19) 0.0434(11) Uani 1 1 d . . . . .
H27 H 0.2160 -0.0850 0.9371 0.052 Uiso 1 1 calc R U . . .
C45 C 0.3078(2) 0.8365(3) 0.6166(2) 0.0468(11) Uani 1 1 d . . . . .
H45 H 0.3393 0.8824 0.6232 0.056 Uiso 1 1 calc R U . . .
C19 C 0.1960(2) 0.2698(3) 0.87049(18) 0.0433(10) Uani 1 1 d D U . . .
C18 C 0.3795(3) 0.0344(3) 0.8433(2) 0.0516(12) Uani 1 1 d . . . . .
H18A H 0.4086 0.0822 0.8635 0.077 Uiso 1 1 calc R U . . .
H18B H 0.4050 -0.0116 0.8325 0.077 Uiso 1 1 calc R U . . .
H18C H 0.3578 0.0087 0.8683 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3612(3) 0.1121(3) 0.7502(2) 0.0488(12) Uani 1 1 d . . . . .
H16A H 0.3280 0.1375 0.7166 0.073 Uiso 1 1 calc R U . . .
H16B H 0.3855 0.0662 0.7381 0.073 Uiso 1 1 calc R U . . .
H16C H 0.3913 0.1588 0.7707 0.073 Uiso 1 1 calc R U . . .
C14 C 0.0994(2) 0.4588(3) 0.5943(2) 0.0445(10) Uani 1 1 d . . . . .
H14 H 0.0705 0.4897 0.6090 0.053 Uiso 1 1 calc R U . . .
C46 C 0.3238(2) 0.7602(3) 0.64879(19) 0.0425(10) Uani 1 1 d . . . . .
H46 H 0.3658 0.7539 0.6770 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1828(2) 0.3677(3) 0.54970(18) 0.0433(10) Uani 1 1 d . . . . .
H11 H 0.2105 0.3362 0.5340 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1571(2) 0.0423(3) 0.80168(18) 0.0434(11) Uani 1 1 d . . . . .
H24 H 0.1422 0.0741 0.7667 0.052 Uiso 1 1 calc R U . . .
C35 C 0.3177(3) 0.5421(3) 0.56707(18) 0.0492(12) Uani 1 1 d . . . . .
H35A H 0.3376 0.5176 0.5403 0.074 Uiso 1 1 calc R U . . .
H35B H 0.3127 0.6063 0.5616 0.074 Uiso 1 1 calc R U . . .
H35C H 0.2748 0.5150 0.5600 0.074 Uiso 1 1 calc R U . . .
C7 C 0.1350(2) 0.2581(3) 0.68249(19) 0.0443(11) Uani 1 1 d . . . . .
H7 H 0.1045 0.2287 0.6960 0.053 Uiso 1 1 calc R U . . .
C39 C 0.2565(3) 0.7428(3) 0.7584(2) 0.0507(12) Uani 1 1 d . . . . .
H39A H 0.3026 0.7460 0.7822 0.076 Uiso 1 1 calc R U . . .
H39B H 0.2300 0.7726 0.7779 0.076 Uiso 1 1 calc R U . . .
H39C H 0.2503 0.7721 0.7218 0.076 Uiso 1 1 calc R U . . .
C38 C 0.1650(2) 0.6380(3) 0.7095(2) 0.0536(12) Uani 1 1 d . . . . .
H38A H 0.1584 0.6723 0.6745 0.080 Uiso 1 1 calc R U . . .
H38B H 0.1366 0.6612 0.7295 0.080 Uiso 1 1 calc R U . . .
H38C H 0.1543 0.5757 0.6997 0.080 Uiso 1 1 calc R U . . .
C12 C 0.1442(3) 0.4375(3) 0.5191(2) 0.0525(12) Uani 1 1 d . . . . .
H12 H 0.1463 0.4542 0.4829 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1209(2) -0.0291(3) 0.8103(2) 0.0450(11) Uani 1 1 d . . . . .
H25 H 0.0811 -0.0448 0.7814 0.054 Uiso 1 1 calc R U . . .
C17 C 0.2819(3) -0.0013(3) 0.7573(2) 0.0535(13) Uani 1 1 d . . . . .
H17A H 0.2632 -0.0310 0.7832 0.080 Uiso 1 1 calc R U . . .
H17B H 0.3059 -0.0444 0.7426 0.080 Uiso 1 1 calc R U . . .
H17C H 0.2468 0.0248 0.7254 0.080 Uiso 1 1 calc R U . . .
C40 C 0.2437(2) 0.6006(3) 0.8045(2) 0.0488(12) Uani 1 1 d . . . . .
H40A H 0.2290 0.5390 0.7975 0.073 Uiso 1 1 calc R U . . .
H40B H 0.2175 0.6318 0.8237 0.073 Uiso 1 1 calc R U . . .
H40C H 0.2897 0.6019 0.8286 0.073 Uiso 1 1 calc R U . . .
C36 C 0.3758(3) 0.4231(3) 0.6346(2) 0.0525(13) Uani 1 1 d . . . . .
H36A H 0.3345 0.3904 0.6219 0.079 Uiso 1 1 calc R U . . .
H36B H 0.3999 0.4086 0.6746 0.079 Uiso 1 1 calc R U . . .
H36C H 0.4019 0.4064 0.6109 0.079 Uiso 1 1 calc R U . . .
C34 C 0.4252(2) 0.5735(3) 0.6432(2) 0.0523(12) Uani 1 1 d . . . . .
H34A H 0.4481 0.5559 0.6171 0.079 Uiso 1 1 calc R U . . .
H34B H 0.4527 0.5607 0.6826 0.079 Uiso 1 1 calc R U . . .
H34C H 0.4157 0.6371 0.6391 0.079 Uiso 1 1 calc R U . . .
B5 B 0.4982(2) 0.3678(3) 0.8430(2) 0.0333(10) Uani 1 1 d . . . . .
H5 H 0.5391 0.3391 0.8307 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1032(3) 0.4817(3) 0.5414(2) 0.0517(12) Uani 1 1 d . . . . .
H13 H 0.0770 0.5287 0.5203 0.062 Uiso 1 1 calc R U . . .
C53 C 0.6075(3) 0.6888(3) 0.8781(3) 0.0610(15) Uani 1 1 d . . . . .
H53A H 0.6270 0.7236 0.8542 0.073 Uiso 1 1 calc R U . . .
H53B H 0.6015 0.6272 0.8637 0.073 Uiso 1 1 calc R U . . .
C47 C 0.2307(3) 0.9365(3) 0.5420(2) 0.0561(14) Uani 1 1 d . . . . .
C8 C 0.1752(2) 0.2157(3) 0.66065(19) 0.0450(11) Uani 1 1 d . . . . .
H8 H 0.1756 0.1530 0.6575 0.054 Uiso 1 1 calc R U . . .
C51 C 0.5042(3) 0.7357(3) 0.8172(2) 0.0641(16) Uani 1 1 d . . . . .
H51A H 0.4855 0.6776 0.8015 0.077 Uiso 1 1 calc R U . . .
H51B H 0.5288 0.7592 0.7934 0.077 Uiso 1 1 calc R U . . .
B6 B 0.4484(3) 0.2905(3) 0.8631(2) 0.0422(12) Uani 1 1 d . . . . .
H6B H 0.4605 0.2189 0.8604 0.051 Uiso 0.35(3) 1 calc R U P A 4
H6A H 0.4609 0.2184 0.8640 0.051 Uiso 0.65(3) 1 calc R U P A 3
B4 B 0.4649(2) 0.4703(3) 0.8078(2) 0.0344(10) Uani 1 1 d . . . . .
H4 H 0.4883 0.5056 0.7802 0.041 Uiso 1 1 calc R U . . .
B10 B 0.4956(3) 0.3659(3) 0.9144(2) 0.0353(10) Uani 1 1 d . . . . .
B7 B 0.4160(3) 0.3387(3) 0.9126(2) 0.0409(11) Uani 1 1 d . . . . .
B9 B 0.5018(3) 0.4689(3) 0.8830(2) 0.0367(10) Uani 1 1 d . . . . .
H9A H 0.5468 0.5094 0.9033 0.044 Uiso 1 1 calc R U . . .
B3 B 0.4240(3) 0.5176(3) 0.8511(2) 0.0438(12) Uani 1 1 d . . . . .
H3A H 0.4151 0.5901 0.8546 0.053 Uiso 0.65(3) 1 calc R U P A 3
H3B H 0.4134 0.5903 0.8496 0.053 Uiso 0.35(3) 1 calc R U P A 4
C52 C 0.4506(3) 0.7986(4) 0.8166(3) 0.0740(17) Uani 1 1 d . . . . .
H52A H 0.4227 0.8094 0.7770 0.111 Uiso 1 1 calc R U . . .
H52B H 0.4697 0.8546 0.8344 0.111 Uiso 1 1 calc R U . . .
H52C H 0.4245 0.7728 0.8379 0.111 Uiso 1 1 calc R U . . .
C50 C 0.2335(3) 1.0103(3) 0.5843(2) 0.0638(15) Uani 1 1 d . . . . .
H50A H 0.2026 0.9976 0.6042 0.096 Uiso 1 1 calc R U . . .
H50B H 0.2220 1.0667 0.5639 0.096 Uiso 1 1 calc R U . . .
H50C H 0.2777 1.0141 0.6122 0.096 Uiso 1 1 calc R U . . .
C54 C 0.6513(3) 0.6901(4) 0.9382(3) 0.0731(17) Uani 1 1 d . . . . .
H54A H 0.6953 0.6725 0.9401 0.110 Uiso 1 1 calc R U . . .
H54B H 0.6351 0.6486 0.9605 0.110 Uiso 1 1 calc R U . . .
H54C H 0.6526 0.7499 0.9537 0.110 Uiso 1 1 calc R U . . .
B8 B 0.4388(2) 0.4532(3) 0.9150(2) 0.0378(11) Uani 1 1 d . . . . .
C55 C 0.3795(4) 0.8054(5) 0.9711(3) 0.086(2) Uani 1 1 d . . . . .
H55A H 0.3587 0.8645 0.9628 0.104 Uiso 1 1 calc R U . . .
H55B H 0.3848 0.7900 1.0111 0.104 Uiso 1 1 calc R U . . .
B1 B 0.4122(3) 0.3620(3) 0.7948(2) 0.0416(12) Uani 1 1 d . . . . .
C49 C 0.2795(4) 0.9538(4) 0.5123(3) 0.091(2) Uani 1 1 d . . . . .
H49A H 0.3236 0.9545 0.5406 0.137 Uiso 1 1 calc R U . . .
H49B H 0.2703 1.0112 0.4929 0.137 Uiso 1 1 calc R U . . .
H49C H 0.2764 0.9070 0.4843 0.137 Uiso 1 1 calc R U . . .
C48 C 0.1632(4) 0.9362(4) 0.4981(3) 0.096(3) Uani 1 1 d . . . . .
H48A H 0.1609 0.8916 0.4688 0.144 Uiso 1 1 calc R U . . .
H48B H 0.1536 0.9948 0.4802 0.144 Uiso 1 1 calc R U . . .
H48C H 0.1312 0.9221 0.5166 0.144 Uiso 1 1 calc R U . . .
C58 C 0.5434(4) 0.8804(4) 0.9881(3) 0.094(3) Uani 1 1 d . . . . .
H58A H 0.5634 0.8220 0.9895 0.141 Uiso 1 1 calc R U . . .
H58B H 0.5732 0.9191 1.0169 0.141 Uiso 1 1 calc R U . . .
H58C H 0.5345 0.9063 0.9501 0.141 Uiso 1 1 calc R U . . .
C20 C 0.1963(4) 0.2238(5) 0.9241(3) 0.063(2) Uani 0.775(9) 1 d D U P B 5
H20A H 0.1824 0.1622 0.9153 0.094 Uiso 0.775(9) 1 calc R U P B 5
H20B H 0.1662 0.2541 0.9397 0.094 Uiso 0.775(9) 1 calc R U P B 5
H20C H 0.2404 0.2251 0.9522 0.094 Uiso 0.775(9) 1 calc R U P B 5
C57 C 0.4832(4) 0.8716(4) 0.9997(3) 0.086(2) Uani 1 1 d . . . . .
H57A H 0.4929 0.8543 1.0401 0.103 Uiso 1 1 calc R U . . .
H57B H 0.4605 0.9295 0.9938 0.103 Uiso 1 1 calc R U . . .
C22 C 0.1293(3) 0.2711(4) 0.8250(3) 0.0543(18) Uani 0.775(9) 1 d D U P B 5
H22A H 0.1323 0.2987 0.7903 0.082 Uiso 0.775(9) 1 calc R U P B 5
H22B H 0.0992 0.3052 0.8386 0.082 Uiso 0.775(9) 1 calc R U P B 5
H22C H 0.1132 0.2103 0.8165 0.082 Uiso 0.775(9) 1 calc R U P B 5
C21 C 0.2194(4) 0.3665(4) 0.8847(3) 0.057(2) Uani 0.775(9) 1 d D U P B 5
H21A H 0.2656 0.3668 0.9084 0.085 Uiso 0.775(9) 1 calc R U P B 5
H21B H 0.1937 0.3949 0.9056 0.085 Uiso 0.775(9) 1 calc R U P B 5
H21C H 0.2135 0.3990 0.8492 0.085 Uiso 0.775(9) 1 calc R U P B 5
B2 B 0.3658(4) 0.4274(4) 0.8493(5) 0.028(3) Uani 0.65(3) 1 d . . P A 3
H2 H 0.3119 0.4388 0.8351 0.034 Uiso 0.65(3) 1 calc R U P A 3
C56 C 0.3386(4) 0.7404(6) 0.9329(4) 0.107(3) Uani 1 1 d . . . . .
H56A H 0.2984 0.7326 0.9418 0.161 Uiso 1 1 calc R U . . .
H56B H 0.3619 0.6838 0.9377 0.161 Uiso 1 1 calc R U . . .
H56C H 0.3278 0.7606 0.8934 0.161 Uiso 1 1 calc R U . . .
C32 C 0.0377(5) -0.1135(7) 0.8723(5) 0.065(3) Uani 0.500(9) 1 d D U P C 1
H32A H 0.0084 -0.1610 0.8753 0.097 Uiso 0.500(9) 1 calc R U P C 1
H32B H 0.0170 -0.0799 0.8371 0.097 Uiso 0.500(9) 1 calc R U P C 1
H32C H 0.0466 -0.0738 0.9053 0.097 Uiso 0.500(9) 1 calc R U P C 1
C31 C 0.1335(6) -0.1974(8) 0.9289(5) 0.077(4) Uani 0.500(9) 1 d D U P C 1
H31A H 0.1384 -0.1540 0.9593 0.116 Uiso 0.500(9) 1 calc R U P C 1
H31B H 0.1765 -0.2200 0.9312 0.116 Uiso 0.500(9) 1 calc R U P C 1
H31C H 0.1061 -0.2465 0.9332 0.116 Uiso 0.500(9) 1 calc R U P C 1
C30 C 0.0883(8) -0.2179(8) 0.8230(6) 0.101(5) Uani 0.500(9) 1 d D U P C 1
H30A H 0.0557 -0.2611 0.8255 0.152 Uiso 0.500(9) 1 calc R U P C 1
H30B H 0.1287 -0.2488 0.8256 0.152 Uiso 0.500(9) 1 calc R U P C 1
H30C H 0.0717 -0.1863 0.7866 0.152 Uiso 0.500(9) 1 calc R U P C 1
C68 C 0.0787(6) -0.1369(8) 0.9218(5) 0.073(4) Uani 0.500(9) 1 d D U P C 2
H68A H 0.0422 -0.0949 0.9108 0.110 Uiso 0.500(9) 1 calc R U P C 2
H68B H 0.1148 -0.1123 0.9535 0.110 Uiso 0.500(9) 1 calc R U P C 2
H68C H 0.0645 -0.1929 0.9336 0.110 Uiso 0.500(9) 1 calc R U P C 2
C69 C 0.0404(6) -0.1734(9) 0.8192(5) 0.094(5) Uani 0.500(9) 1 d D U P C 2
H69A H 0.0191 -0.2269 0.8268 0.141 Uiso 0.500(9) 1 calc R U P C 2
H69B H 0.0530 -0.1828 0.7854 0.141 Uiso 0.500(9) 1 calc R U P C 2
H69C H 0.0100 -0.1234 0.8125 0.141 Uiso 0.500(9) 1 calc R U P C 2
C67 C 0.1423(5) -0.2378(5) 0.8834(5) 0.063(3) Uani 0.500(9) 1 d D U P C 2
H67A H 0.1165 -0.2865 0.8907 0.094 Uiso 0.500(9) 1 calc R U P C 2
H67B H 0.1813 -0.2287 0.9169 0.094 Uiso 0.500(9) 1 calc R U P C 2
H67C H 0.1553 -0.2523 0.8503 0.094 Uiso 0.500(9) 1 calc R U P C 2
B2B B 0.3603(8) 0.4186(11) 0.8755(10) 0.037(5) Uiso 0.35(3) 1 d . . P A 4
H2B H 0.3119 0.4289 0.8812 0.044 Uiso 0.35(3) 1 calc R U P A 4
C1B C 0.3649(10) 0.3208(12) 0.8552(8) 0.027(5) Uiso 0.35(3) 1 d . . P A 4
C60 C 0.1297(8) 0.2234(13) 0.8633(11) 0.068(6) Uani 0.225(9) 1 d D U P B 6
H60A H 0.0952 0.2498 0.8310 0.102 Uiso 0.225(9) 1 calc R U P B 6
H60B H 0.1190 0.2310 0.8982 0.102 Uiso 0.225(9) 1 calc R U P B 6
H60C H 0.1332 0.1601 0.8561 0.102 Uiso 0.225(9) 1 calc R U P B 6
C61 C 0.2335(10) 0.2735(15) 0.9354(5) 0.057(5) Uani 0.225(9) 1 d D U P B 6
H61A H 0.2472 0.2137 0.9496 0.086 Uiso 0.225(9) 1 calc R U P B 6
H61B H 0.2050 0.2979 0.9550 0.086 Uiso 0.225(9) 1 calc R U P B 6
H61C H 0.2720 0.3114 0.9428 0.086 Uiso 0.225(9) 1 calc R U P B 6
C59 C 0.1797(12) 0.3649(9) 0.8493(9) 0.054(5) Uani 0.225(9) 1 d D U P B 6
H59A H 0.2200 0.3964 0.8519 0.081 Uiso 0.225(9) 1 calc R U P B 6
H59B H 0.1582 0.3951 0.8730 0.081 Uiso 0.225(9) 1 calc R U P B 6
H59C H 0.1505 0.3642 0.8095 0.081 Uiso 0.225(9) 1 calc R U P B 6
H10 H 0.5396(19) 0.346(3) 0.9508(17) 0.026(10) Uiso 1 1 d . . . . .
H1 H 0.4015(18) 0.330(2) 0.7548(16) 0.021(9) Uiso 1 1 d . . . . .
H7A H 0.405(2) 0.313(3) 0.948(2) 0.047(13) Uiso 1 1 d . . . . .
H8A H 0.445(2) 0.490(3) 0.9585(19) 0.043(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 K1 5.0106(17) 3_667 ?
K1 O2 2.772(3) . ?
K1 O1 2.777(3) . ?
K1 B10 3.246(5) 3_667 ?
K1 B7 3.214(5) 3_667 ?
K1 B8 3.436(5) 3_667 ?
K1 H8A 2.68(5) . ?
Si2 Al1 2.5253(15) . ?
Si2 N4 1.848(3) . ?
Si2 N3 1.843(3) . ?
Si2 C2 1.799(4) . ?
Si1 Al1 2.5010(15) . ?
Si1 N2 1.834(4) . ?
Si1 N1 1.838(3) . ?
Si1 C1 1.847(9) . ?
Si1 C1B 1.767(19) . ?
Al1 C6 2.056(4) . ?
Al1 C9 2.066(4) . ?
O2 C53 1.418(6) . ?
O2 C51 1.420(6) . ?
N4 C37 1.486(5) . ?
N4 C4 1.334(5) . ?
N3 C4 1.337(5) . ?
N3 C33 1.468(5) . ?
O1 C55 1.429(8) . ?
O1 C57 1.404(7) . ?
N2 C3 1.355(5) . ?
N2 C19 1.484(6) . ?
N1 C15 1.483(5) . ?
N1 C3 1.314(5) . ?
C37 C39 1.534(6) . ?
C37 C38 1.517(7) . ?
C37 C40 1.518(6) . ?
C2 B4 1.622(6) . ?
C2 B3 1.632(6) . ?
C2 B1 1.643(6) . ?
C2 B2 1.727(12) . ?
C2 B2B 2.43(3) . ?
C15 C18 1.530(6) . ?
C15 C16 1.523(6) . ?
C15 C17 1.523(6) . ?
C26 C29 1.519(5) . ?
C26 C27 1.387(7) . ?
C26 C25 1.397(6) . ?
C3 C23 1.497(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.378(6) . ?
C42 C43 1.378(6) . ?
C4 C41 1.497(5) . ?
C6 H6 1.0000 . ?
C6 C5 1.480(6) . ?
C6 C7 1.527(6) . ?
C41 C46 1.393(6) . ?
C33 C35 1.545(6) . ?
C33 C36 1.525(5) . ?
C33 C34 1.514(7) . ?
C44 C43 1.406(6) . ?
C44 C45 1.386(7) . ?
C44 C47 1.541(5) . ?
C5 C10 1.414(6) . ?
C5 C14 1.396(6) . ?
C1 B6 1.531(13) . ?
C1 B7 1.668(11) . ?
C1 B1 1.774(14) . ?
C1 B2 1.678(10) . ?
C28 H28 0.9500 . ?
C28 C23 1.383(6) . ?
C28 C27 1.394(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.493(6) . ?
C9 C8 1.503(6) . ?
C10 C11 1.388(6) . ?
C23 C24 1.384(6) . ?
C29 C32 1.523(9) . ?
C29 C31 1.522(9) . ?
C29 C30 1.493(10) . ?
C29 C68 1.523(9) . ?
C29 C69 1.539(10) . ?
C29 C67 1.526(9) . ?
C43 H43 0.9500 . ?
C27 H27 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.379(6) . ?
C19 C20 1.502(7) . ?
C19 C22 1.511(7) . ?
C19 C21 1.547(7) . ?
C19 C60 1.562(12) . ?
C19 C61 1.545(12) . ?
C19 C59 1.529(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.391(7) . ?
C46 H46 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.403(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.339(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.371(7) . ?
C25 H25 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
B5 H5 1.1200 . ?
B5 B6 1.776(7) . ?
B5 B4 1.805(6) . ?
B5 B10 1.799(7) . ?
B5 B9 1.811(6) . ?
B5 B1 1.853(7) . ?
C13 H13 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.476(9) . ?
C47 C50 1.520(7) . ?
C47 C49 1.507(9) . ?
C47 C48 1.506(8) . ?
C8 H8 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.501(8) . ?
B6 H6B 1.1200 . ?
B6 H6A 1.1200 . ?
B6 B10 1.759(7) . ?
B6 B7 1.770(7) . ?
B6 B1 1.941(7) . ?
B6 C1B 1.82(2) . ?
B4 H4 1.1200 . ?
B4 B9 1.768(7) . ?
B4 B3 1.764(7) . ?
B4 B1 1.961(7) . ?
B10 K1 3.246(5) 3_667 ?
B10 B7 1.765(8) . ?
B10 B9 1.767(6) . ?
B10 B8 1.811(7) . ?
B10 H10 1.12(4) . ?
B7 K1 3.214(5) 3_667 ?
B7 B8 1.794(7) . ?
B7 B2 2.075(10) . ?
B7 B2B 1.739(18) . ?
B7 C1B 1.51(2) . ?
B7 H7A 1.07(5) . ?
B9 H9A 1.1200 . ?
B9 B3 1.770(7) . ?
B9 B8 1.818(7) . ?
B3 H3A 1.1200 . ?
B3 H3B 1.1200 . ?
B3 B8 1.797(7) . ?
B3 B2 1.850(9) . ?
B3 B2B 2.26(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
B8 K1 3.436(5) 3_667 ?
B8 B2 1.896(9) . ?
B8 B2B 1.739(16) . ?
B8 H8A 1.19(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.445(11) . ?
B1 H1 1.06(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C57 1.441(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B2 H2 1.1200 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
B2B H2B 1.1200 . ?
B2B C1B 1.57(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 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
K1 K1 H8A 28.8(9) 3_667 . ?
O2 K1 K1 139.26(8) . 3_667 ?
O2 K1 O1 88.86(10) . . ?
O2 K1 B10 148.17(12) . 3_667 ?
O2 K1 B7 119.19(13) . 3_667 ?
O2 K1 B8 138.02(12) . 3_667 ?
O2 K1 H8A 133.1(10) . . ?
O1 K1 K1 131.87(8) . 3_667 ?
O1 K1 B10 79.94(11) . 3_667 ?
O1 K1 B7 88.17(12) . 3_667 ?
O1 K1 B8 110.11(11) . 3_667 ?
O1 K1 H8A 123.4(10) . . ?
B10 K1 K1 59.28(8) 3_667 3_667 ?
B10 K1 B8 31.28(12) 3_667 3_667 ?
B10 K1 H8A 76.4(10) 3_667 . ?
B7 K1 K1 70.83(9) 3_667 3_667 ?
B7 K1 B10 31.71(14) 3_667 3_667 ?
B7 K1 B8 31.07(11) 3_667 3_667 ?
B7 K1 H8A 96.9(10) 3_667 . ?
B8 K1 K1 39.76(8) 3_667 3_667 ?
B8 K1 H8A 66.6(10) 3_667 . ?
N4 Si2 Al1 120.60(12) . . ?
N3 Si2 Al1 121.10(12) . . ?
N3 Si2 N4 70.92(14) . . ?
C2 Si2 Al1 107.87(12) . . ?
C2 Si2 N4 116.66(17) . . ?
C2 Si2 N3 116.17(18) . . ?
N2 Si1 Al1 117.41(13) . . ?
N2 Si1 N1 71.30(15) . . ?
N2 Si1 C1 121.2(4) . . ?
N1 Si1 Al1 118.86(12) . . ?
N1 Si1 C1 116.0(3) . . ?
C1 Si1 Al1 108.4(3) . . ?
C1B Si1 Al1 114.8(6) . . ?
C1B Si1 N2 108.0(7) . . ?
C1B Si1 N1 118.5(6) . . ?
Si1 Al1 Si2 100.95(5) . . ?
C6 Al1 Si2 121.48(12) . . ?
C6 Al1 Si1 119.30(12) . . ?
C6 Al1 C9 77.49(17) . . ?
C9 Al1 Si2 122.04(14) . . ?
C9 Al1 Si1 116.11(13) . . ?
C53 O2 K1 110.7(3) . . ?
C53 O2 C51 112.2(4) . . ?
C51 O2 K1 119.4(3) . . ?
C37 N4 Si2 136.4(3) . . ?
C4 N4 Si2 91.1(2) . . ?
C4 N4 C37 130.9(3) . . ?
C4 N3 Si2 91.2(2) . . ?
C4 N3 C33 131.9(3) . . ?
C33 N3 Si2 136.9(3) . . ?
C55 O1 K1 117.6(3) . . ?
C57 O1 K1 116.2(4) . . ?
C57 O1 C55 112.0(5) . . ?
C3 N2 Si1 90.3(3) . . ?
C3 N2 C19 129.8(4) . . ?
C19 N2 Si1 137.9(3) . . ?
C15 N1 Si1 137.9(3) . . ?
C3 N1 Si1 91.4(2) . . ?
C3 N1 C15 130.4(3) . . ?
N4 C37 C39 110.7(4) . . ?
N4 C37 C38 110.9(4) . . ?
N4 C37 C40 105.5(3) . . ?
C38 C37 C39 111.0(4) . . ?
C38 C37 C40 109.0(4) . . ?
C40 C37 C39 109.6(4) . . ?
Si2 C2 B2B 112.9(4) . . ?
B4 C2 Si2 137.4(3) . . ?
B4 C2 B3 65.7(3) . . ?
B4 C2 B1 73.8(3) . . ?
B4 C2 B2 111.2(4) . . ?
B4 C2 B2B 109.7(4) . . ?
B3 C2 Si2 135.3(3) . . ?
B3 C2 B1 111.3(3) . . ?
B3 C2 B2 66.8(3) . . ?
B3 C2 B2B 63.9(4) . . ?
B1 C2 Si2 112.3(3) . . ?
B1 C2 B2 80.6(3) . . ?
B1 C2 B2B 82.4(4) . . ?
B2 C2 Si2 111.4(3) . . ?
N1 C15 C18 108.6(3) . . ?
N1 C15 C16 105.5(3) . . ?
N1 C15 C17 112.7(4) . . ?
C16 C15 C18 110.2(4) . . ?
C17 C15 C18 110.7(4) . . ?
C17 C15 C16 109.0(4) . . ?
C27 C26 C29 121.5(4) . . ?
C27 C26 C25 118.0(4) . . ?
C25 C26 C29 120.5(4) . . ?
N2 C3 C23 125.9(4) . . ?
N1 C3 N2 106.6(3) . . ?
N1 C3 C23 127.4(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C43 C42 C41 120.2(4) . . ?
N4 C4 N3 106.6(3) . . ?
N4 C4 C41 126.6(4) . . ?
N3 C4 C41 126.8(4) . . ?
Al1 C6 H6 117.9 . . ?
C5 C6 Al1 96.8(3) . . ?
C5 C6 H6 117.9 . . ?
C5 C6 C7 109.6(3) . . ?
C7 C6 Al1 92.2(3) . . ?
C7 C6 H6 117.9 . . ?
C42 C41 C4 121.5(4) . . ?
C42 C41 C46 119.6(4) . . ?
C46 C41 C4 118.9(4) . . ?
N3 C33 C35 111.4(4) . . ?
N3 C33 C36 104.9(3) . . ?
N3 C33 C34 111.3(4) . . ?
C36 C33 C35 108.7(4) . . ?
C34 C33 C35 110.2(4) . . ?
C34 C33 C36 110.2(4) . . ?
C43 C44 C47 122.7(4) . . ?
C45 C44 C43 117.0(4) . . ?
C45 C44 C47 120.2(4) . . ?
C10 C5 C6 112.8(4) . . ?
C14 C5 C6 128.2(4) . . ?
C14 C5 C10 119.0(4) . . ?
B6 C1 Si1 137.6(6) . . ?
B6 C1 B7 67.0(4) . . ?
B6 C1 B1 71.5(6) . . ?
B6 C1 B2 113.5(6) . . ?
B7 C1 Si1 131.3(8) . . ?
B7 C1 B1 116.3(6) . . ?
B7 C1 B2 76.7(5) . . ?
B1 C1 Si1 112.0(6) . . ?
B2 C1 Si1 108.3(6) . . ?
B2 C1 B1 78.3(5) . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
Al1 C9 H9 118.3 . . ?
C10 C9 Al1 95.7(3) . . ?
C10 C9 H9 118.3 . . ?
C10 C9 C8 109.5(4) . . ?
C8 C9 Al1 91.9(3) . . ?
C8 C9 H9 118.3 . . ?
C5 C10 C9 113.4(4) . . ?
C11 C10 C5 120.2(4) . . ?
C11 C10 C9 126.3(4) . . ?
C28 C23 C3 121.7(4) . . ?
C28 C23 C24 119.3(4) . . ?
C24 C23 C3 118.9(4) . . ?
C26 C29 C32 107.2(5) . . ?
C26 C29 C31 112.1(5) . . ?
C26 C29 C68 112.8(6) . . ?
C26 C29 C69 113.5(6) . . ?
C26 C29 C67 109.0(5) . . ?
C31 C29 C32 106.5(6) . . ?
C30 C29 C26 108.9(6) . . ?
C30 C29 C32 110.1(7) . . ?
C30 C29 C31 111.9(7) . . ?
C68 C29 C69 107.2(7) . . ?
C68 C29 C67 107.5(6) . . ?
C67 C29 C69 106.5(7) . . ?
C42 C43 C44 121.3(4) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C44 C45 H45 118.9 . . ?
C46 C45 C44 122.2(4) . . ?
C46 C45 H45 118.9 . . ?
N2 C19 C20 112.1(4) . . ?
N2 C19 C22 109.4(4) . . ?
N2 C19 C21 104.5(4) . . ?
N2 C19 C60 121.3(10) . . ?
N2 C19 C61 103.8(9) . . ?
N2 C19 C59 110.6(9) . . ?
C20 C19 C22 112.7(5) . . ?
C20 C19 C21 109.3(5) . . ?
C22 C19 C21 108.5(5) . . ?
C61 C19 C60 106.1(9) . . ?
C59 C19 C60 106.5(10) . . ?
C59 C19 C61 107.8(9) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C14 H14 120.0 . . ?
C13 C14 C5 119.9(5) . . ?
C13 C14 H14 120.0 . . ?
C41 C46 H46 120.2 . . ?
C45 C46 C41 119.5(4) . . ?
C45 C46 H46 120.2 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 C7 H7 123.4 . . ?
C8 C7 C6 113.2(4) . . ?
C8 C7 H7 123.4 . . ?
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 . . ?
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 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.6 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
B6 B5 H5 116.0 . . ?
B6 B5 B4 121.1(4) . . ?
B6 B5 B10 59.0(3) . . ?
B6 B5 B9 108.4(3) . . ?
B6 B5 B1 64.6(3) . . ?
B4 B5 H5 115.2 . . ?
B4 B5 B9 58.6(3) . . ?
B4 B5 B1 64.8(3) . . ?
B10 B5 H5 123.8 . . ?
B10 B5 B4 110.5(3) . . ?
B10 B5 B9 58.6(3) . . ?
B10 B5 B1 106.0(4) . . ?
B9 B5 H5 125.9 . . ?
B9 B5 B1 104.0(3) . . ?
B1 B5 H5 121.8 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.1(5) . . ?
C12 C13 H13 119.5 . . ?
O2 C53 H53A 109.8 . . ?
O2 C53 H53B 109.8 . . ?
O2 C53 C54 109.3(4) . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
C50 C47 C44 108.4(4) . . ?
C49 C47 C44 109.4(5) . . ?
C49 C47 C50 110.0(5) . . ?
C48 C47 C44 112.3(4) . . ?
C48 C47 C50 107.8(5) . . ?
C48 C47 C49 108.8(5) . . ?
C9 C8 H8 122.4 . . ?
C7 C8 C9 115.2(4) . . ?
C7 C8 H8 122.4 . . ?
O2 C51 H51A 110.0 . . ?
O2 C51 H51B 110.0 . . ?
O2 C51 C52 108.3(4) . . ?
H51A C51 H51B 108.4 . . ?
C52 C51 H51A 110.0 . . ?
C52 C51 H51B 110.0 . . ?
C1 B6 B5 112.7(5) . . ?
C1 B6 H6A 119.1 . . ?
C1 B6 B10 109.6(5) . . ?
C1 B6 B7 60.2(5) . . ?
C1 B6 B1 60.1(5) . . ?
B5 B6 H6B 116.1 . . ?
B5 B6 H6A 118.5 . . ?
B5 B6 B1 59.6(3) . . ?
B5 B6 C1B 119.1(7) . . ?
B10 B6 B5 61.2(3) . . ?
B10 B6 H6B 125.3 . . ?
B10 B6 H6A 122.5 . . ?
B10 B6 B7 60.0(3) . . ?
B10 B6 B1 103.9(3) . . ?
B10 B6 C1B 103.4(7) . . ?
B7 B6 B5 110.5(3) . . ?
B7 B6 H6B 126.5 . . ?
B7 B6 H6A 122.5 . . ?
B7 B6 B1 103.9(3) . . ?
B7 B6 C1B 49.7(6) . . ?
B1 B6 H6B 121.2 . . ?
B1 B6 H6A 125.6 . . ?
C1B B6 H6B 118.8 . . ?
C1B B6 B1 70.7(7) . . ?
C2 B4 B5 106.9(3) . . ?
C2 B4 H4 122.4 . . ?
C2 B4 B9 108.8(3) . . ?
C2 B4 B3 57.4(3) . . ?
C2 B4 B1 53.6(2) . . ?
B5 B4 H4 121.0 . . ?
B5 B4 B1 58.8(2) . . ?
B9 B4 B5 60.9(3) . . ?
B9 B4 H4 121.1 . . ?
B9 B4 B1 101.3(3) . . ?
B3 B4 B5 104.8(3) . . ?
B3 B4 H4 127.6 . . ?
B3 B4 B9 60.1(3) . . ?
B3 B4 B1 92.9(3) . . ?
B1 B4 H4 131.1 . . ?
K1 B10 H10 56(2) 3_667 . ?
B5 B10 K1 175.6(3) . 3_667 ?
B5 B10 B8 104.2(3) . . ?
B5 B10 H10 120(2) . . ?
B6 B10 K1 120.3(3) . 3_667 ?
B6 B10 B5 59.9(3) . . ?
B6 B10 B7 60.3(3) . . ?
B6 B10 B9 111.2(3) . . ?
B6 B10 B8 104.1(4) . . ?
B6 B10 H10 123(2) . . ?
B7 B10 K1 73.2(2) . 3_667 ?
B7 B10 B5 109.7(3) . . ?
B7 B10 B9 114.5(4) . . ?
B7 B10 B8 60.2(3) . . ?
B7 B10 H10 122(2) . . ?
B9 B10 K1 121.3(3) . 3_667 ?
B9 B10 B5 61.0(3) . . ?
B9 B10 B8 61.1(3) . . ?
B9 B10 H10 115(2) . . ?
B8 B10 K1 80.1(2) . 3_667 ?
B8 B10 H10 126(2) . . ?
K1 B7 H7A 52(3) 3_667 . ?
C1 B7 K1 172.3(4) . 3_667 ?
C1 B7 B6 52.8(5) . . ?
C1 B7 B10 103.3(6) . . ?
C1 B7 B8 104.7(4) . . ?
C1 B7 B2 51.9(3) . . ?
C1 B7 H7A 127(3) . . ?
B6 B7 K1 121.4(3) . 3_667 ?
B6 B7 B8 104.4(4) . . ?
B6 B7 B2 88.2(4) . . ?
B6 B7 H7A 133(3) . . ?
B10 B7 K1 75.1(2) . 3_667 ?
B10 B7 B6 59.7(3) . . ?
B10 B7 B8 61.2(3) . . ?
B10 B7 B2 97.5(4) . . ?
B10 B7 H7A 124(3) . . ?
B8 B7 K1 81.3(2) . 3_667 ?
B8 B7 B2 58.1(3) . . ?
B8 B7 H7A 118(3) . . ?
B2 B7 K1 135.6(3) . 3_667 ?
B2 B7 H7A 131(3) . . ?
B2B B7 K1 123.9(7) . 3_667 ?
B2B B7 B6 106.7(9) . . ?
B2B B7 B10 110.8(8) . . ?
B2B B7 B8 59.0(6) . . ?
B2B B7 H7A 112(3) . . ?
C1B B7 K1 166.2(9) . 3_667 ?
C1B B7 B6 67.0(8) . . ?
C1B B7 B10 118.1(9) . . ?
C1B B7 B8 108.1(8) . . ?
C1B B7 B2B 57.4(9) . . ?
C1B B7 H7A 114(3) . . ?
B5 B9 H9A 125.2 . . ?
B5 B9 B8 103.4(3) . . ?
B4 B9 B5 60.6(3) . . ?
B4 B9 H9A 119.0 . . ?
B4 B9 B3 59.8(3) . . ?
B4 B9 B8 108.9(4) . . ?
B10 B9 B5 60.3(2) . . ?
B10 B9 B4 113.8(3) . . ?
B10 B9 H9A 117.9 . . ?
B10 B9 B3 111.1(4) . . ?
B10 B9 B8 60.6(3) . . ?
B3 B9 B5 104.3(3) . . ?
B3 B9 H9A 122.3 . . ?
B3 B9 B8 60.1(3) . . ?
B8 B9 H9A 123.3 . . ?
C2 B3 B4 56.9(3) . . ?
C2 B3 B9 108.2(3) . . ?
C2 B3 H3A 120.1 . . ?
C2 B3 H3B 114.5 . . ?
C2 B3 B8 114.7(4) . . ?
C2 B3 B2 59.1(4) . . ?
C2 B3 B2B 75.6(6) . . ?
B4 B3 B9 60.0(3) . . ?
B4 B3 H3A 125.4 . . ?
B4 B3 H3B 121.1 . . ?
B4 B3 B8 110.1(3) . . ?
B4 B3 B2 99.7(4) . . ?
B4 B3 B2B 112.2(6) . . ?
B9 B3 H3A 122.4 . . ?
B9 B3 H3B 125.2 . . ?
B9 B3 B8 61.3(3) . . ?
B9 B3 B2 104.4(4) . . ?
B9 B3 B2B 100.7(5) . . ?
B8 B3 H3A 116.4 . . ?
B8 B3 H3B 122.4 . . ?
B8 B3 B2 62.6(4) . . ?
B8 B3 B2B 49.2(5) . . ?
B2 B3 H3A 126.0 . . ?
B2B B3 H3B 121.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
K1 B8 H8A 57(2) 3_667 . ?
B10 B8 K1 68.6(2) . 3_667 ?
B10 B8 B9 58.3(3) . . ?
B10 B8 B2 102.7(4) . . ?
B10 B8 H8A 119(2) . . ?
B7 B8 K1 67.6(2) . 3_667 ?
B7 B8 B10 58.6(3) . . ?
B7 B8 B9 110.6(3) . . ?
B7 B8 B3 121.9(4) . . ?
B7 B8 B2 68.4(3) . . ?
B7 B8 H8A 115(2) . . ?
B9 B8 K1 111.2(3) . 3_667 ?
B9 B8 B2 100.8(4) . . ?
B9 B8 H8A 118(2) . . ?
B3 B8 K1 167.2(3) . 3_667 ?
B3 B8 B10 107.9(3) . . ?
B3 B8 B9 58.6(3) . . ?
B3 B8 B2 60.1(4) . . ?
B3 B8 H8A 119(2) . . ?
B2 B8 K1 132.3(3) . 3_667 ?
B2 B8 H8A 133(2) . . ?
B2B B8 K1 113.5(9) . 3_667 ?
B2B B8 B10 108.7(6) . . ?
B2B B8 B7 58.9(6) . . ?
B2B B8 B9 122.3(10) . . ?
B2B B8 B3 79.3(9) . . ?
B2B B8 H8A 116(2) . . ?
O1 C55 H55A 109.7 . . ?
O1 C55 H55B 109.7 . . ?
O1 C55 C56 109.9(6) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C2 B1 C1 99.1(5) . . ?
C2 B1 B5 103.9(3) . . ?
C2 B1 B6 126.5(4) . . ?
C2 B1 B4 52.6(2) . . ?
C2 B1 H1 115(2) . . ?
C1 B1 B5 98.9(4) . . ?
C1 B1 B6 48.4(4) . . ?
C1 B1 B4 124.3(4) . . ?
C1 B1 H1 118(2) . . ?
B5 B1 B6 55.8(3) . . ?
B5 B1 B4 56.4(2) . . ?
B5 B1 H1 119(2) . . ?
B6 B1 B4 106.1(3) . . ?
B6 B1 H1 118(2) . . ?
B4 B1 H1 118(2) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 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 . . ?
O1 C57 C58 111.6(5) . . ?
O1 C57 H57A 109.3 . . ?
O1 C57 H57B 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 . . ?
C2 B2 B7 128.3(5) . . ?
C2 B2 B3 54.2(3) . . ?
C2 B2 B8 105.6(4) . . ?
C2 B2 H2 103.1 . . ?
C1 B2 C2 99.6(5) . . ?
C1 B2 B7 51.4(4) . . ?
C1 B2 B3 127.7(6) . . ?
C1 B2 B8 100.0(5) . . ?
C1 B2 H2 106.7 . . ?
B7 B2 H2 124.5 . . ?
B3 B2 B7 106.0(4) . . ?
B3 B2 B8 57.3(3) . . ?
B3 B2 H2 122.0 . . ?
B8 B2 B7 53.5(3) . . ?
B8 B2 H2 136.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C68 H68A 109.5 . . ?
C29 C68 H68B 109.5 . . ?
C29 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C29 C69 H69A 109.5 . . ?
C29 C69 H69B 109.5 . . ?
C29 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C29 C67 H67A 109.5 . . ?
C29 C67 H67B 109.5 . . ?
C29 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C2 B2B H2B 124.6 . . ?
B7 B2B C2 109.2(11) . . ?
B7 B2B B3 102.7(9) . . ?
B7 B2B B8 62.1(6) . . ?
B7 B2B H2B 123.2 . . ?
B3 B2B C2 40.5(5) . . ?
B3 B2B H2B 129.1 . . ?
B8 B2B C2 85.9(10) . . ?
B8 B2B B3 51.5(6) . . ?
B8 B2B H2B 132.4 . . ?
C1B B2B C2 86.4(10) . . ?
C1B B2B B7 53.9(9) . . ?
C1B B2B B3 115.1(12) . . ?
C1B B2B B8 107.8(11) . . ?
C1B B2B H2B 109.5 . . ?
Si1 C1B B6 122.9(11) . . ?
B7 C1B Si1 155.7(14) . . ?
B7 C1B B6 63.4(8) . . ?
B7 C1B B2B 68.6(10) . . ?
B2B C1B Si1 121.1(13) . . ?
B2B C1B B6 111.7(12) . . ?
C19 C60 H60A 109.5 . . ?
C19 C60 H60B 109.5 . . ?
C19 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C19 C61 H61A 109.5 . . ?
C19 C61 H61B 109.5 . . ?
C19 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C19 C59 H59A 109.5 . . ?
C19 C59 H59B 109.5 . . ?
C19 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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 O2 C53 C54 -50.3(5) . . . . ?
K1 O2 C51 C52 64.9(5) . . . . ?
K1 O1 C55 C56 -42.6(7) . . . . ?
K1 O1 C57 C58 47.0(7) . . . . ?
K1 B10 B7 C1 -172.3(4) 3_667 . . . ?
K1 B10 B7 B6 -141.3(3) 3_667 . . . ?
K1 B10 B7 B8 88.1(2) 3_667 . . . ?
K1 B10 B7 B2 135.2(3) 3_667 . . . ?
K1 B10 B7 B2B 121.1(8) 3_667 . . . ?
K1 B10 B7 C1B -175.6(9) 3_667 . . . ?
K1 B10 B9 B5 175.6(4) 3_667 . . . ?
K1 B10 B9 B4 -154.7(3) 3_667 . . . ?
K1 B10 B9 B3 -89.4(4) 3_667 . . . ?
K1 B10 B9 B8 -55.6(3) 3_667 . . . ?
K1 B10 B8 B7 -76.1(2) 3_667 . . . ?
K1 B10 B8 B9 134.4(3) 3_667 . . . ?
K1 B10 B8 B3 166.9(3) 3_667 . . . ?
K1 B10 B8 B2 -130.7(4) 3_667 . . . ?
K1 B10 B8 B2B -108.6(10) 3_667 . . . ?
K1 B7 B8 B10 77.8(2) 3_667 . . . ?
K1 B7 B8 B9 105.2(3) 3_667 . . . ?
K1 B7 B8 B3 170.3(4) 3_667 . . . ?
K1 B7 B8 B2 -161.0(4) 3_667 . . . ?
K1 B7 B8 B2B -138.6(10) 3_667 . . . ?
K1 B7 B2B C2 126.2(7) 3_667 . . . ?
K1 B7 B2B B3 84.5(12) 3_667 . . . ?
K1 B7 B2B B8 51.9(10) 3_667 . . . ?
K1 B7 B2B C1B -163.5(10) 3_667 . . . ?
K1 B7 C1B Si1 -19(6) 3_667 . . . ?
K1 B7 C1B B6 -130(3) 3_667 . . . ?
K1 B7 C1B B2B 100(3) 3_667 . . . ?
K1 B8 B2 C2 -150.4(3) 3_667 . . . ?
K1 B8 B2 C1 -47.3(7) 3_667 . . . ?
K1 B8 B2 B7 -24.0(4) 3_667 . . . ?
K1 B8 B2 B3 -176.0(4) 3_667 . . . ?
K1 B8 B2B C2 -156.1(3) 3_667 . . . ?
K1 B8 B2B B7 -41.8(8) 3_667 . . . ?
K1 B8 B2B B3 -179.6(4) 3_667 . . . ?
K1 B8 B2B C1B -71.3(14) 3_667 . . . ?
Si2 N4 C37 C39 143.0(4) . . . . ?
Si2 N4 C37 C38 -93.4(5) . . . . ?
Si2 N4 C37 C40 24.5(5) . . . . ?
Si2 N4 C4 N3 -4.2(3) . . . . ?
Si2 N4 C4 C41 175.6(4) . . . . ?
Si2 N3 C4 N4 4.2(3) . . . . ?
Si2 N3 C4 C41 -175.6(4) . . . . ?
Si2 N3 C33 C35 131.4(4) . . . . ?
Si2 N3 C33 C36 14.1(6) . . . . ?
Si2 N3 C33 C34 -105.1(4) . . . . ?
Si2 C2 B4 B5 -131.6(4) . . . . ?
Si2 C2 B4 B9 164.1(3) . . . . ?
Si2 C2 B4 B3 131.3(4) . . . . ?
Si2 C2 B4 B1 -105.5(4) . . . . ?
Si2 C2 B3 B4 -133.8(4) . . . . ?
Si2 C2 B3 B9 -166.3(3) . . . . ?
Si2 C2 B3 B8 127.6(4) . . . . ?
Si2 C2 B3 B2 97.5(5) . . . . ?
Si2 C2 B3 B2B 96.9(6) . . . . ?
Si2 C2 B1 C1 -98.2(4) . . . . ?
Si2 C2 B1 B5 160.2(3) . . . . ?
Si2 C2 B1 B6 -142.4(4) . . . . ?
Si2 C2 B1 B4 135.2(3) . . . . ?
Si2 C2 B2 C1 98.5(5) . . . . ?
Si2 C2 B2 B7 146.4(4) . . . . ?
Si2 C2 B2 B3 -131.5(3) . . . . ?
Si2 C2 B2 B8 -158.1(3) . . . . ?
Si1 N2 C3 N1 5.1(3) . . . . ?
Si1 N2 C3 C23 -170.6(4) . . . . ?
Si1 N2 C19 C20 -147.7(5) . . . . ?
Si1 N2 C19 C22 86.6(5) . . . . ?
Si1 N2 C19 C21 -29.5(6) . . . . ?
Si1 N2 C19 C60 135.8(11) . . . . ?
Si1 N2 C19 C61 -105.3(9) . . . . ?
Si1 N2 C19 C59 10.1(11) . . . . ?
Si1 N1 C15 C18 100.2(4) . . . . ?
Si1 N1 C15 C16 -17.9(6) . . . . ?
Si1 N1 C15 C17 -136.7(4) . . . . ?
Si1 N1 C3 N2 -5.1(3) . . . . ?
Si1 N1 C3 C23 170.5(4) . . . . ?
Si1 C1 B6 B5 131.8(9) . . . . ?
Si1 C1 B6 B10 -162.1(9) . . . . ?
Si1 C1 B6 B7 -126.8(12) . . . . ?
Si1 C1 B6 B1 102.7(12) . . . . ?
Si1 C1 B7 B6 134.1(8) . . . . ?
Si1 C1 B7 B10 168.0(6) . . . . ?
Si1 C1 B7 B8 -128.8(6) . . . . ?
Si1 C1 B7 B2 -102.8(9) . . . . ?
Si1 C1 B1 C2 93.6(5) . . . . ?
Si1 C1 B1 B5 -160.6(5) . . . . ?
Si1 C1 B1 B6 -134.8(7) . . . . ?
Si1 C1 B1 B4 144.2(4) . . . . ?
Si1 C1 B2 C2 -98.6(6) . . . . ?
Si1 C1 B2 B7 129.5(9) . . . . ?
Si1 C1 B2 B3 -150.3(8) . . . . ?
Si1 C1 B2 B8 153.5(7) . . . . ?
Al1 Si2 N4 C37 53.5(4) . . . . ?
Al1 Si2 N4 C4 -112.4(2) . . . . ?
Al1 Si2 N3 C4 111.8(2) . . . . ?
Al1 Si2 N3 C33 -68.6(4) . . . . ?
Al1 Si2 C2 B4 128.6(4) . . . . ?
Al1 Si2 C2 B3 -127.9(4) . . . . ?
Al1 Si2 C2 B1 38.6(3) . . . . ?
Al1 Si2 C2 B2 -49.8(3) . . . . ?
Al1 Si2 C2 B2B -52.5(4) . . . . ?
Al1 Si1 N2 C3 109.8(2) . . . . ?
Al1 Si1 N2 C19 -54.4(5) . . . . ?
Al1 Si1 N1 C15 78.2(4) . . . . ?
Al1 Si1 N1 C3 -107.8(2) . . . . ?
Al1 Si1 C1 B6 -117.8(10) . . . . ?
Al1 Si1 C1 B7 141.2(6) . . . . ?
Al1 Si1 C1 B1 -31.5(6) . . . . ?
Al1 Si1 C1 B2 53.0(6) . . . . ?
Al1 Si1 C1B B6 -100.0(12) . . . . ?
Al1 Si1 C1B B7 162(3) . . . . ?
Al1 Si1 C1B B2B 54.8(14) . . . . ?
Al1 C6 C5 C10 42.5(4) . . . . ?
Al1 C6 C5 C14 -135.3(4) . . . . ?
Al1 C6 C7 C8 -45.4(4) . . . . ?
Al1 C9 C10 C5 -43.6(4) . . . . ?
Al1 C9 C10 C11 136.0(4) . . . . ?
Al1 C9 C8 C7 45.4(4) . . . . ?
N4 Si2 N3 C4 -3.1(2) . . . . ?
N4 Si2 N3 C33 176.5(4) . . . . ?
N4 Si2 C2 B4 -91.9(4) . . . . ?
N4 Si2 C2 B3 11.6(5) . . . . ?
N4 Si2 C2 B1 178.1(3) . . . . ?
N4 Si2 C2 B2 89.7(3) . . . . ?
N4 Si2 C2 B2B 87.0(4) . . . . ?
N4 C4 C41 C42 -83.0(6) . . . . ?
N4 C4 C41 C46 96.3(5) . . . . ?
N3 Si2 N4 C37 169.0(4) . . . . ?
N3 Si2 N4 C4 3.1(2) . . . . ?
N3 Si2 C2 B4 -11.1(5) . . . . ?
N3 Si2 C2 B3 92.4(5) . . . . ?
N3 Si2 C2 B1 -101.2(3) . . . . ?
N3 Si2 C2 B2 170.4(3) . . . . ?
N3 Si2 C2 B2B 167.8(4) . . . . ?
N3 C4 C41 C42 96.8(6) . . . . ?
N3 C4 C41 C46 -83.8(6) . . . . ?
N2 Si1 N1 C15 -170.2(5) . . . . ?
N2 Si1 N1 C3 3.8(2) . . . . ?
N2 Si1 C1 B6 102.0(12) . . . . ?
N2 Si1 C1 B7 1.0(9) . . . . ?
N2 Si1 C1 B1 -171.7(4) . . . . ?
N2 Si1 C1 B2 -87.2(5) . . . . ?
N2 Si1 C1B B6 126.9(11) . . . . ?
N2 Si1 C1B B7 29(3) . . . . ?
N2 Si1 C1B B2B -78.3(14) . . . . ?
N2 C3 C23 C28 -89.6(6) . . . . ?
N2 C3 C23 C24 90.4(6) . . . . ?
N1 Si1 N2 C3 -3.7(2) . . . . ?
N1 Si1 N2 C19 -167.9(5) . . . . ?
N1 Si1 C1 B6 19.0(13) . . . . ?
N1 Si1 C1 B7 -82.0(9) . . . . ?
N1 Si1 C1 B1 105.3(4) . . . . ?
N1 Si1 C1 B2 -170.2(4) . . . . ?
N1 Si1 C1B B6 48.9(15) . . . . ?
N1 Si1 C1B B7 -49(3) . . . . ?
N1 Si1 C1B B2B -156.3(12) . . . . ?
N1 C3 C23 C28 95.6(6) . . . . ?
N1 C3 C23 C24 -84.4(6) . . . . ?
C37 N4 C4 N3 -171.4(4) . . . . ?
C37 N4 C4 C41 8.5(7) . . . . ?
C2 Si2 N4 C37 -80.6(4) . . . . ?
C2 Si2 N4 C4 113.5(3) . . . . ?
C2 Si2 N3 C4 -114.1(3) . . . . ?
C2 Si2 N3 C33 65.5(4) . . . . ?
C2 B4 B9 B5 99.4(3) . . . . ?
C2 B4 B9 B10 69.7(4) . . . . ?
C2 B4 B9 B3 -31.7(3) . . . . ?
C2 B4 B9 B8 4.3(4) . . . . ?
C2 B4 B3 B9 143.8(3) . . . . ?
C2 B4 B3 B8 107.0(4) . . . . ?
C2 B4 B3 B2 42.7(4) . . . . ?
C2 B4 B3 B2B 54.0(6) . . . . ?
C2 B3 B8 K1 137.5(11) . . . 3_667 ?
C2 B3 B8 B10 65.7(5) . . . . ?
C2 B3 B8 B7 2.0(6) . . . . ?
C2 B3 B8 B9 98.1(4) . . . . ?
C2 B3 B8 B2 -29.0(4) . . . . ?
C2 B3 B8 B2B -40.7(7) . . . . ?
C2 B3 B2 C1 72.7(7) . . . . ?
C2 B3 B2 B7 126.0(5) . . . . ?
C2 B3 B2 B8 149.1(4) . . . . ?
C2 B2B C1B Si1 -87.9(12) . . . . ?
C2 B2B C1B B6 69.4(10) . . . . ?
C2 B2B C1B B7 117.0(9) . . . . ?
C15 N1 C3 N2 169.6(4) . . . . ?
C15 N1 C3 C23 -14.8(7) . . . . ?
C3 N2 C19 C20 53.1(7) . . . . ?
C3 N2 C19 C22 -72.6(6) . . . . ?
C3 N2 C19 C21 171.3(5) . . . . ?
C3 N2 C19 C60 -23.4(12) . . . . ?
C3 N2 C19 C61 95.5(10) . . . . ?
C3 N2 C19 C59 -149.1(10) . . . . ?
C3 N1 C15 C18 -71.8(5) . . . . ?
C3 N1 C15 C16 170.0(4) . . . . ?
C3 N1 C15 C17 51.2(6) . . . . ?
C3 C23 C24 C25 -179.1(4) . . . . ?
C42 C41 C46 C45 2.3(7) . . . . ?
C4 N4 C37 C39 -55.8(6) . . . . ?
C4 N4 C37 C38 67.9(5) . . . . ?
C4 N4 C37 C40 -174.3(4) . . . . ?
C4 N3 C33 C35 -49.1(6) . . . . ?
C4 N3 C33 C36 -166.5(4) . . . . ?
C4 N3 C33 C34 74.4(6) . . . . ?
C4 C41 C46 C45 -177.1(4) . . . . ?
C6 C5 C10 C9 1.0(5) . . . . ?
C6 C5 C10 C11 -178.6(4) . . . . ?
C6 C5 C14 C13 177.3(4) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
C33 N3 C4 N4 -175.4(4) . . . . ?
C33 N3 C4 C41 4.7(7) . . . . ?
C44 C45 C46 C41 -0.2(8) . . . . ?
C5 C6 C7 C8 52.7(5) . . . . ?
C5 C10 C11 C12 1.4(7) . . . . ?
C5 C14 C13 C12 0.5(7) . . . . ?
C1 Si1 N2 C3 -113.3(4) . . . . ?
C1 Si1 N2 C19 82.5(6) . . . . ?
C1 Si1 N1 C15 -53.9(6) . . . . ?
C1 Si1 N1 C3 120.1(5) . . . . ?
C1 B6 B10 K1 79.3(6) . . . 3_667 ?
C1 B6 B10 B5 -105.8(6) . . . . ?
C1 B6 B10 B7 35.4(5) . . . . ?
C1 B6 B10 B9 -71.4(6) . . . . ?
C1 B6 B10 B8 -7.4(6) . . . . ?
C1 B6 B7 K1 173.9(4) . . . 3_667 ?
C1 B6 B7 B10 -141.0(5) . . . . ?
C1 B6 B7 B8 -97.6(5) . . . . ?
C1 B6 B7 B2 -41.2(4) . . . . ?
C1 B7 B8 K1 -175.0(6) . . . 3_667 ?
C1 B7 B8 B10 -97.3(6) . . . . ?
C1 B7 B8 B9 -69.8(6) . . . . ?
C1 B7 B8 B3 -4.7(7) . . . . ?
C1 B7 B8 B2 23.9(5) . . . . ?
C28 C23 C24 C25 0.9(7) . . . . ?
C9 C10 C11 C12 -178.1(4) . . . . ?
C10 C5 C14 C13 -0.4(7) . . . . ?
C10 C9 C8 C7 -51.3(5) . . . . ?
C10 C11 C12 C13 -1.3(7) . . . . ?
C23 C28 C27 C26 -0.8(7) . . . . ?
C23 C24 C25 C26 -1.2(7) . . . . ?
C29 C26 C27 C28 -176.6(4) . . . . ?
C29 C26 C25 C24 177.7(4) . . . . ?
C43 C42 C41 C4 177.1(4) . . . . ?
C43 C42 C41 C46 -2.3(7) . . . . ?
C43 C44 C45 C46 -1.9(7) . . . . ?
C43 C44 C47 C50 117.3(5) . . . . ?
C43 C44 C47 C49 -122.7(6) . . . . ?
C43 C44 C47 C48 -1.7(8) . . . . ?
C27 C26 C29 C32 113.8(7) . . . . ?
C27 C26 C29 C31 -2.7(8) . . . . ?
C27 C26 C29 C30 -127.1(8) . . . . ?
C27 C26 C29 C68 60.0(8) . . . . ?
C27 C26 C29 C69 -177.8(8) . . . . ?
C27 C26 C29 C67 -59.3(7) . . . . ?
C27 C26 C25 C24 0.5(7) . . . . ?
C27 C28 C23 C3 -179.9(4) . . . . ?
C27 C28 C23 C24 0.1(7) . . . . ?
C45 C44 C43 C42 1.9(7) . . . . ?
C45 C44 C47 C50 -61.8(7) . . . . ?
C45 C44 C47 C49 58.2(6) . . . . ?
C45 C44 C47 C48 179.2(5) . . . . ?
C19 N2 C3 N1 171.3(4) . . . . ?
C19 N2 C3 C23 -4.4(7) . . . . ?
C14 C5 C10 C9 179.0(4) . . . . ?
C14 C5 C10 C11 -0.6(6) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
C7 C6 C5 C10 -52.3(5) . . . . ?
C7 C6 C5 C14 129.9(5) . . . . ?
C25 C26 C29 C32 -63.3(7) . . . . ?
C25 C26 C29 C31 -179.8(7) . . . . ?
C25 C26 C29 C30 55.8(9) . . . . ?
C25 C26 C29 C68 -117.1(7) . . . . ?
C25 C26 C29 C69 5.1(9) . . . . ?
C25 C26 C29 C67 123.6(6) . . . . ?
C25 C26 C27 C28 0.5(7) . . . . ?
B5 B6 B10 K1 -174.9(3) . . . 3_667 ?
B5 B6 B10 B7 141.2(4) . . . . ?
B5 B6 B10 B9 34.4(3) . . . . ?
B5 B6 B10 B8 98.4(3) . . . . ?
B5 B6 B7 K1 -81.0(4) . . . 3_667 ?
B5 B6 B7 C1 105.1(5) . . . . ?
B5 B6 B7 B10 -35.9(3) . . . . ?
B5 B6 B7 B8 7.5(5) . . . . ?
B5 B6 B7 B2 63.9(4) . . . . ?
B5 B6 B7 B2B 68.9(7) . . . . ?
B5 B6 B7 C1B 111.4(9) . . . . ?
B5 B6 C1B Si1 114.2(11) . . . . ?
B5 B6 C1B B7 -93.0(8) . . . . ?
B5 B6 C1B B2B -42.7(14) . . . . ?
B5 B4 B9 B10 -29.6(4) . . . . ?
B5 B4 B9 B3 -131.1(4) . . . . ?
B5 B4 B9 B8 -95.1(3) . . . . ?
B5 B4 B3 C2 -100.9(3) . . . . ?
B5 B4 B3 B9 42.9(3) . . . . ?
B5 B4 B3 B8 6.1(5) . . . . ?
B5 B4 B3 B2 -58.1(4) . . . . ?
B5 B4 B3 B2B -46.9(6) . . . . ?
B5 B10 B7 K1 176.4(3) . . . 3_667 ?
B5 B10 B7 C1 4.1(5) . . . . ?
B5 B10 B7 B6 35.1(3) . . . . ?
B5 B10 B7 B8 -95.5(3) . . . . ?
B5 B10 B7 B2 -48.4(4) . . . . ?
B5 B10 B7 B2B -62.5(8) . . . . ?
B5 B10 B7 C1B 0.8(9) . . . . ?
B5 B10 B9 B4 29.7(4) . . . . ?
B5 B10 B9 B3 94.9(4) . . . . ?
B5 B10 B9 B8 128.8(3) . . . . ?
B5 B10 B8 K1 -179.1(3) . . . 3_667 ?
B5 B10 B8 B7 104.8(4) . . . . ?
B5 B10 B8 B9 -44.7(3) . . . . ?
B5 B10 B8 B3 -12.1(4) . . . . ?
B5 B10 B8 B2 50.2(5) . . . . ?
B5 B10 B8 B2B 72.3(10) . . . . ?
B5 B9 B3 C2 -11.3(5) . . . . ?
B5 B9 B3 B4 -42.7(3) . . . . ?
B5 B9 B3 B8 97.4(3) . . . . ?
B5 B9 B3 B2 50.4(5) . . . . ?
B5 B9 B3 B2B 66.9(6) . . . . ?
B5 B9 B8 K1 89.7(3) . . . 3_667 ?
B5 B9 B8 B10 44.1(3) . . . . ?
B5 B9 B8 B7 16.5(4) . . . . ?
B5 B9 B8 B3 -99.0(3) . . . . ?
B5 B9 B8 B2 -54.3(4) . . . . ?
B5 B9 B8 B2B -49.0(8) . . . . ?
C53 O2 C51 C52 -163.0(4) . . . . ?
C47 C44 C43 C42 -177.2(5) . . . . ?
C47 C44 C45 C46 177.3(5) . . . . ?
C8 C9 C10 C5 50.4(5) . . . . ?
C8 C9 C10 C11 -130.0(5) . . . . ?
C51 O2 C53 C54 173.4(4) . . . . ?
B6 C1 B7 B10 33.9(4) . . . . ?
B6 C1 B7 B8 97.1(4) . . . . ?
B6 C1 B7 B2 123.1(5) . . . . ?
B6 C1 B1 C2 -131.5(4) . . . . ?
B6 C1 B1 B5 -25.8(4) . . . . ?
B6 C1 B1 B4 -81.0(6) . . . . ?
B6 C1 B2 C2 74.7(7) . . . . ?
B6 C1 B2 B7 -57.2(5) . . . . ?
B6 C1 B2 B3 22.9(10) . . . . ?
B6 C1 B2 B8 -33.2(8) . . . . ?
B6 B5 B4 C2 -8.8(5) . . . . ?
B6 B5 B4 B9 93.7(4) . . . . ?
B6 B5 B4 B3 51.1(5) . . . . ?
B6 B5 B4 B1 -33.2(4) . . . . ?
B6 B5 B10 B7 -35.3(3) . . . . ?
B6 B5 B10 B9 -143.0(4) . . . . ?
B6 B5 B10 B8 -98.3(4) . . . . ?
B6 B5 B9 B4 -115.7(4) . . . . ?
B6 B5 B9 B10 32.9(3) . . . . ?
B6 B5 B9 B3 -73.5(4) . . . . ?
B6 B5 B9 B8 -11.4(4) . . . . ?
B6 B5 B1 C2 125.0(4) . . . . ?
B6 B5 B1 C1 23.2(4) . . . . ?
B6 B5 B1 B4 148.7(3) . . . . ?
B6 B10 B7 K1 141.3(3) . . . 3_667 ?
B6 B10 B7 C1 -31.0(4) . . . . ?
B6 B10 B7 B8 -130.6(4) . . . . ?
B6 B10 B7 B2 -83.5(4) . . . . ?
B6 B10 B7 B2B -97.6(8) . . . . ?
B6 B10 B7 C1B -34.4(9) . . . . ?
B6 B10 B9 B5 -33.9(3) . . . . ?
B6 B10 B9 B4 -4.2(5) . . . . ?
B6 B10 B9 B3 61.0(5) . . . . ?
B6 B10 B9 B8 94.9(4) . . . . ?
B6 B10 B8 K1 119.0(3) . . . 3_667 ?
B6 B10 B8 B7 42.8(3) . . . . ?
B6 B10 B8 B9 -106.7(3) . . . . ?
B6 B10 B8 B3 -74.1(4) . . . . ?
B6 B10 B8 B2 -11.8(5) . . . . ?
B6 B10 B8 B2B 10.4(10) . . . . ?
B6 B7 B8 K1 -120.4(3) . . . 3_667 ?
B6 B7 B8 B10 -42.6(3) . . . . ?
B6 B7 B8 B9 -15.1(5) . . . . ?
B6 B7 B8 B3 50.0(5) . . . . ?
B6 B7 B8 B2 78.6(5) . . . . ?
B6 B7 B8 B2B 101.0(11) . . . . ?
B6 B7 B2B C2 -22.8(8) . . . . ?
B6 B7 B2B B3 -64.5(8) . . . . ?
B6 B7 B2B B8 -97.1(6) . . . . ?
B6 B7 B2B C1B 47.5(9) . . . . ?
B6 B7 C1B Si1 111(3) . . . . ?
B6 B7 C1B B2B -129.9(10) . . . . ?
B4 C2 B3 B9 -32.6(3) . . . . ?
B4 C2 B3 B8 -98.7(4) . . . . ?
B4 C2 B3 B2 -128.8(4) . . . . ?
B4 C2 B3 B2B -129.3(5) . . . . ?
B4 C2 B1 C1 126.6(4) . . . . ?
B4 C2 B1 B5 25.0(3) . . . . ?
B4 C2 B1 B6 82.4(5) . . . . ?
B4 C2 B2 C1 -80.3(5) . . . . ?
B4 C2 B2 B7 -32.5(6) . . . . ?
B4 C2 B2 B3 49.6(3) . . . . ?
B4 C2 B2 B8 23.0(5) . . . . ?
B4 B5 B6 C1 4.1(7) . . . . ?
B4 B5 B6 B10 -96.6(4) . . . . ?
B4 B5 B6 B7 -61.2(5) . . . . ?
B4 B5 B6 B1 33.3(3) . . . . ?
B4 B5 B6 C1B -6.8(9) . . . . ?
B4 B5 B10 B6 114.7(4) . . . . ?
B4 B5 B10 B7 79.4(4) . . . . ?
B4 B5 B10 B9 -28.3(3) . . . . ?
B4 B5 B10 B8 16.4(4) . . . . ?
B4 B5 B9 B10 148.6(4) . . . . ?
B4 B5 B9 B3 42.3(3) . . . . ?
B4 B5 B9 B8 104.3(4) . . . . ?
B4 B5 B1 C2 -23.7(3) . . . . ?
B4 B5 B1 C1 -125.5(4) . . . . ?
B4 B5 B1 B6 -148.7(3) . . . . ?
B4 B9 B3 C2 31.4(3) . . . . ?
B4 B9 B3 B8 140.1(3) . . . . ?
B4 B9 B3 B2 93.1(5) . . . . ?
B4 B9 B3 B2B 109.6(6) . . . . ?
B4 B9 B8 K1 152.8(2) . . . 3_667 ?
B4 B9 B8 B10 107.2(3) . . . . ?
B4 B9 B8 B7 79.6(4) . . . . ?
B4 B9 B8 B3 -35.9(3) . . . . ?
B4 B9 B8 B2 8.8(4) . . . . ?
B4 B9 B8 B2B 14.1(8) . . . . ?
B4 B3 B8 K1 75.7(13) . . . 3_667 ?
B4 B3 B8 B10 3.9(5) . . . . ?
B4 B3 B8 B7 -59.8(6) . . . . ?
B4 B3 B8 B9 36.3(3) . . . . ?
B4 B3 B8 B2 -90.8(4) . . . . ?
B4 B3 B8 B2B -102.5(7) . . . . ?
B4 B3 B2 C2 -41.5(3) . . . . ?
B4 B3 B2 C1 31.2(8) . . . . ?
B4 B3 B2 B7 84.5(5) . . . . ?
B4 B3 B2 B8 107.6(4) . . . . ?
B10 B5 B6 C1 100.6(6) . . . . ?
B10 B5 B6 B7 35.4(3) . . . . ?
B10 B5 B6 B1 129.9(3) . . . . ?
B10 B5 B6 C1B 89.8(8) . . . . ?
B10 B5 B4 C2 -74.1(4) . . . . ?
B10 B5 B4 B9 28.3(3) . . . . ?
B10 B5 B4 B3 -14.2(5) . . . . ?
B10 B5 B4 B1 -98.6(4) . . . . ?
B10 B5 B9 B4 -148.6(4) . . . . ?
B10 B5 B9 B3 -106.4(4) . . . . ?
B10 B5 B9 B8 -44.3(3) . . . . ?
B10 B5 B1 C2 81.8(4) . . . . ?
B10 B5 B1 C1 -20.0(5) . . . . ?
B10 B5 B1 B6 -43.1(3) . . . . ?
B10 B5 B1 B4 105.6(3) . . . . ?
B10 B6 B7 K1 -45.1(3) . . . 3_667 ?
B10 B6 B7 C1 141.0(5) . . . . ?
B10 B6 B7 B8 43.4(3) . . . . ?
B10 B6 B7 B2 99.8(3) . . . . ?
B10 B6 B7 B2B 104.8(7) . . . . ?
B10 B6 B7 C1B 147.2(9) . . . . ?
B10 B6 C1B Si1 178.4(11) . . . . ?
B10 B6 C1B B7 -28.8(7) . . . . ?
B10 B6 C1B B2B 21.5(13) . . . . ?
B10 B7 B8 K1 -77.8(2) . . . 3_667 ?
B10 B7 B8 B9 27.5(3) . . . . ?
B10 B7 B8 B3 92.6(4) . . . . ?
B10 B7 B8 B2 121.2(4) . . . . ?
B10 B7 B8 B2B 143.6(11) . . . . ?
B10 B7 B2B C2 40.5(8) . . . . ?
B10 B7 B2B B3 -1.2(11) . . . . ?
B10 B7 B2B B8 -33.8(8) . . . . ?
B10 B7 B2B C1B 110.8(10) . . . . ?
B10 B7 C1B Si1 143(3) . . . . ?
B10 B7 C1B B6 32.0(7) . . . . ?
B10 B7 C1B B2B -97.9(10) . . . . ?
B10 B9 B3 C2 -74.6(4) . . . . ?
B10 B9 B3 B4 -106.0(4) . . . . ?
B10 B9 B3 B8 34.1(3) . . . . ?
B10 B9 B3 B2 -12.9(5) . . . . ?
B10 B9 B3 B2B 3.6(7) . . . . ?
B10 B9 B8 K1 45.6(2) . . . 3_667 ?
B10 B9 B8 B7 -27.6(3) . . . . ?
B10 B9 B8 B3 -143.1(4) . . . . ?
B10 B9 B8 B2 -98.4(3) . . . . ?
B10 B9 B8 B2B -93.1(7) . . . . ?
B10 B8 B2 C2 -77.9(4) . . . . ?
B10 B8 B2 C1 25.1(6) . . . . ?
B10 B8 B2 B7 48.5(3) . . . . ?
B10 B8 B2 B3 -103.5(4) . . . . ?
B10 B8 B2B C2 -82.0(5) . . . . ?
B10 B8 B2B B7 32.3(9) . . . . ?
B10 B8 B2B B3 -105.4(5) . . . . ?
B10 B8 B2B C1B 2.9(15) . . . . ?
B7 C1 B6 B5 -101.4(5) . . . . ?
B7 C1 B6 B10 -35.4(4) . . . . ?
B7 C1 B6 B1 -130.5(4) . . . . ?
B7 C1 B1 C2 -80.2(7) . . . . ?
B7 C1 B1 B5 25.5(7) . . . . ?
B7 C1 B1 B6 51.3(5) . . . . ?
B7 C1 B1 B4 -29.6(9) . . . . ?
B7 C1 B2 C2 131.9(5) . . . . ?
B7 C1 B2 B3 80.2(7) . . . . ?
B7 C1 B2 B8 24.0(5) . . . . ?
B7 B6 B10 K1 43.9(3) . . . 3_667 ?
B7 B6 B10 B5 -141.2(4) . . . . ?
B7 B6 B10 B9 -106.9(4) . . . . ?
B7 B6 B10 B8 -42.8(3) . . . . ?
B7 B6 C1B Si1 -152.8(17) . . . . ?
B7 B6 C1B B2B 50.3(11) . . . . ?
B7 B10 B9 B5 -99.9(4) . . . . ?
B7 B10 B9 B4 -70.2(5) . . . . ?
B7 B10 B9 B3 -4.9(5) . . . . ?
B7 B10 B9 B8 28.9(3) . . . . ?
B7 B10 B8 K1 76.1(2) . . . 3_667 ?
B7 B10 B8 B9 -149.5(4) . . . . ?
B7 B10 B8 B3 -116.9(4) . . . . ?
B7 B10 B8 B2 -54.6(4) . . . . ?
B7 B10 B8 B2B -32.5(10) . . . . ?
B7 B8 B2 C2 -126.4(4) . . . . ?
B7 B8 B2 C1 -23.3(5) . . . . ?
B7 B8 B2 B3 -152.0(4) . . . . ?
B7 B8 B2B C2 -114.3(7) . . . . ?
B7 B8 B2B B3 -137.8(7) . . . . ?
B7 B8 B2B C1B -29.5(9) . . . . ?
B7 B2B C1B Si1 155.0(17) . . . . ?
B7 B2B C1B B6 -47.6(10) . . . . ?
B9 B5 B6 C1 67.9(6) . . . . ?
B9 B5 B6 B10 -32.8(3) . . . . ?
B9 B5 B6 B7 2.6(5) . . . . ?
B9 B5 B6 B1 97.1(3) . . . . ?
B9 B5 B6 C1B 57.0(8) . . . . ?
B9 B5 B4 C2 -102.5(4) . . . . ?
B9 B5 B4 B3 -42.6(3) . . . . ?
B9 B5 B4 B1 -126.9(4) . . . . ?
B9 B5 B10 B6 143.0(4) . . . . ?
B9 B5 B10 B7 107.7(4) . . . . ?
B9 B5 B10 B8 44.7(3) . . . . ?
B9 B5 B1 C2 21.0(4) . . . . ?
B9 B5 B1 C1 -80.8(4) . . . . ?
B9 B5 B1 B6 -104.0(3) . . . . ?
B9 B5 B1 B4 44.7(3) . . . . ?
B9 B4 B3 C2 -143.8(3) . . . . ?
B9 B4 B3 B8 -36.8(3) . . . . ?
B9 B4 B3 B2 -101.1(4) . . . . ?
B9 B4 B3 B2B -89.8(6) . . . . ?
B9 B10 B7 K1 -117.3(3) . . . 3_667 ?
B9 B10 B7 C1 70.4(5) . . . . ?
B9 B10 B7 B6 101.4(4) . . . . ?
B9 B10 B7 B8 -29.2(3) . . . . ?
B9 B10 B7 B2 17.9(4) . . . . ?
B9 B10 B7 B2B 3.8(9) . . . . ?
B9 B10 B7 C1B 67.0(9) . . . . ?
B9 B10 B8 K1 -134.4(3) . . . 3_667 ?
B9 B10 B8 B7 149.5(4) . . . . ?
B9 B10 B8 B3 32.6(3) . . . . ?
B9 B10 B8 B2 94.9(4) . . . . ?
B9 B10 B8 B2B 117.0(10) . . . . ?
B9 B3 B8 K1 39.4(13) . . . 3_667 ?
B9 B3 B8 B10 -32.4(3) . . . . ?
B9 B3 B8 B7 -96.1(4) . . . . ?
B9 B3 B8 B2 -127.1(4) . . . . ?
B9 B3 B8 B2B -138.8(7) . . . . ?
B9 B3 B2 C2 -102.9(4) . . . . ?
B9 B3 B2 C1 -30.1(8) . . . . ?
B9 B3 B2 B7 23.1(6) . . . . ?
B9 B3 B2 B8 46.3(4) . . . . ?
B9 B8 B2 C2 -18.3(4) . . . . ?
B9 B8 B2 C1 84.8(5) . . . . ?
B9 B8 B2 B7 108.1(4) . . . . ?
B9 B8 B2 B3 -43.9(3) . . . . ?
B9 B8 B2B C2 -18.2(7) . . . . ?
B9 B8 B2B B7 96.1(8) . . . . ?
B9 B8 B2B B3 -41.7(5) . . . . ?
B9 B8 B2B C1B 66.6(15) . . . . ?
B3 C2 B4 B5 97.0(4) . . . . ?
B3 C2 B4 B9 32.7(3) . . . . ?
B3 C2 B4 B1 123.1(3) . . . . ?
B3 C2 B1 C1 71.6(5) . . . . ?
B3 C2 B1 B5 -30.0(5) . . . . ?
B3 C2 B1 B6 27.4(6) . . . . ?
B3 C2 B1 B4 -55.0(4) . . . . ?
B3 C2 B2 C1 -130.0(5) . . . . ?
B3 C2 B2 B7 -82.1(5) . . . . ?
B3 C2 B2 B8 -26.6(3) . . . . ?
B3 B4 B9 B5 131.1(4) . . . . ?
B3 B4 B9 B10 101.4(4) . . . . ?
B3 B4 B9 B8 36.0(3) . . . . ?
B3 B9 B8 K1 -171.3(3) . . . 3_667 ?
B3 B9 B8 B10 143.1(4) . . . . ?
B3 B9 B8 B7 115.5(4) . . . . ?
B3 B9 B8 B2 44.7(3) . . . . ?
B3 B9 B8 B2B 50.0(7) . . . . ?
B3 B8 B2 C2 25.6(3) . . . . ?
B3 B8 B2 C1 128.6(6) . . . . ?
B3 B8 B2 B7 152.0(4) . . . . ?
B3 B8 B2B C2 23.5(3) . . . . ?
B3 B8 B2B B7 137.8(7) . . . . ?
B3 B8 B2B C1B 108.3(13) . . . . ?
B3 B2B C1B Si1 -117.3(13) . . . . ?
B3 B2B C1B B6 40.1(15) . . . . ?
B3 B2B C1B B7 87.7(10) . . . . ?
B8 B10 B7 K1 -88.1(2) . . . 3_667 ?
B8 B10 B7 C1 99.6(4) . . . . ?
B8 B10 B7 B6 130.6(4) . . . . ?
B8 B10 B7 B2 47.1(3) . . . . ?
B8 B10 B7 B2B 33.0(8) . . . . ?
B8 B10 B7 C1B 96.2(9) . . . . ?
B8 B10 B9 B5 -128.8(3) . . . . ?
B8 B10 B9 B4 -99.1(4) . . . . ?
B8 B10 B9 B3 -33.9(3) . . . . ?
B8 B7 B2B C2 74.3(7) . . . . ?
B8 B7 B2B B3 32.6(4) . . . . ?
B8 B7 B2B C1B 144.6(11) . . . . ?
B8 B7 C1B Si1 -150(3) . . . . ?
B8 B7 C1B B6 98.4(5) . . . . ?
B8 B7 C1B B2B -31.5(10) . . . . ?
B8 B9 B3 C2 -108.7(4) . . . . ?
B8 B9 B3 B4 -140.1(3) . . . . ?
B8 B9 B3 B2 -47.0(4) . . . . ?
B8 B9 B3 B2B -30.5(6) . . . . ?
B8 B3 B2 C2 -149.1(4) . . . . ?
B8 B3 B2 C1 -76.4(7) . . . . ?
B8 B3 B2 B7 -23.1(4) . . . . ?
B8 B2B C1B Si1 -172.4(15) . . . . ?
B8 B2B C1B B6 -15.1(17) . . . . ?
B8 B2B C1B B7 32.6(10) . . . . ?
C55 O1 C57 C58 -173.9(6) . . . . ?
B1 C2 B4 B5 -26.1(3) . . . . ?
B1 C2 B4 B9 -90.4(3) . . . . ?
B1 C2 B4 B3 -123.1(3) . . . . ?
B1 C2 B3 B4 59.7(4) . . . . ?
B1 C2 B3 B9 27.1(5) . . . . ?
B1 C2 B3 B8 -39.0(5) . . . . ?
B1 C2 B3 B2 -69.1(4) . . . . ?
B1 C2 B3 B2B -69.6(5) . . . . ?
B1 C2 B2 C1 -11.8(5) . . . . ?
B1 C2 B2 B7 36.0(5) . . . . ?
B1 C2 B2 B3 118.1(4) . . . . ?
B1 C2 B2 B8 91.5(4) . . . . ?
B1 C1 B6 B5 29.1(5) . . . . ?
B1 C1 B6 B10 95.1(4) . . . . ?
B1 C1 B6 B7 130.5(4) . . . . ?
B1 C1 B7 B6 -53.5(6) . . . . ?
B1 C1 B7 B10 -19.6(7) . . . . ?
B1 C1 B7 B8 43.6(8) . . . . ?
B1 C1 B7 B2 69.6(6) . . . . ?
B1 C1 B2 C2 11.0(4) . . . . ?
B1 C1 B2 B7 -120.9(6) . . . . ?
B1 C1 B2 B3 -40.7(8) . . . . ?
B1 C1 B2 B8 -96.9(5) . . . . ?
B1 B5 B6 C1 -29.2(6) . . . . ?
B1 B5 B6 B10 -129.9(3) . . . . ?
B1 B5 B6 B7 -94.5(4) . . . . ?
B1 B5 B6 C1B -40.1(8) . . . . ?
B1 B5 B4 C2 24.4(3) . . . . ?
B1 B5 B4 B9 126.9(4) . . . . ?
B1 B5 B4 B3 84.3(4) . . . . ?
B1 B5 B10 B6 46.1(3) . . . . ?
B1 B5 B10 B7 10.8(4) . . . . ?
B1 B5 B10 B9 -96.9(3) . . . . ?
B1 B5 B10 B8 -52.2(4) . . . . ?
B1 B5 B9 B4 -48.2(3) . . . . ?
B1 B5 B9 B10 100.4(4) . . . . ?
B1 B5 B9 B3 -6.0(4) . . . . ?
B1 B5 B9 B8 56.1(4) . . . . ?
B1 B6 B10 K1 142.1(3) . . . 3_667 ?
B1 B6 B10 B5 -43.0(3) . . . . ?
B1 B6 B10 B7 98.2(4) . . . . ?
B1 B6 B10 B9 -8.6(5) . . . . ?
B1 B6 B10 B8 55.4(4) . . . . ?
B1 B6 B7 K1 -143.4(3) . . . 3_667 ?
B1 B6 B7 C1 42.8(4) . . . . ?
B1 B6 B7 B10 -98.2(3) . . . . ?
B1 B6 B7 B8 -54.9(4) . . . . ?
B1 B6 B7 B2 1.5(4) . . . . ?
B1 B6 B7 B2B 6.5(7) . . . . ?
B1 B6 B7 C1B 49.0(9) . . . . ?
B1 B6 C1B Si1 78.1(12) . . . . ?
B1 B6 C1B B7 -129.1(7) . . . . ?
B1 B6 C1B B2B -78.8(12) . . . . ?
B1 B4 B9 B5 44.2(3) . . . . ?
B1 B4 B9 B10 14.6(4) . . . . ?
B1 B4 B9 B3 -86.8(3) . . . . ?
B1 B4 B9 B8 -50.8(4) . . . . ?
B1 B4 B3 C2 -42.4(3) . . . . ?
B1 B4 B3 B9 101.4(3) . . . . ?
B1 B4 B3 B8 64.6(4) . . . . ?
B1 B4 B3 B2 0.3(4) . . . . ?
B1 B4 B3 B2B 11.6(6) . . . . ?
C57 O1 C55 C56 178.9(6) . . . . ?
B2 C2 B4 B5 46.8(4) . . . . ?
B2 C2 B4 B9 -17.5(4) . . . . ?
B2 C2 B4 B3 -50.2(4) . . . . ?
B2 C2 B4 B1 72.9(4) . . . . ?
B2 C2 B3 B4 128.8(4) . . . . ?
B2 C2 B3 B9 96.2(4) . . . . ?
B2 C2 B3 B8 30.1(4) . . . . ?
B2 C2 B1 C1 11.1(4) . . . . ?
B2 C2 B1 B5 -90.5(4) . . . . ?
B2 C2 B1 B6 -33.0(5) . . . . ?
B2 C2 B1 B4 -115.4(4) . . . . ?
B2 C1 B6 B5 -38.7(8) . . . . ?
B2 C1 B6 B10 27.4(8) . . . . ?
B2 C1 B6 B7 62.7(6) . . . . ?
B2 C1 B6 B1 -67.8(6) . . . . ?
B2 C1 B7 B6 -123.1(5) . . . . ?
B2 C1 B7 B10 -89.2(5) . . . . ?
B2 C1 B7 B8 -26.0(5) . . . . ?
B2 C1 B1 C2 -11.6(5) . . . . ?
B2 C1 B1 B5 94.2(4) . . . . ?
B2 C1 B1 B6 120.0(5) . . . . ?
B2 C1 B1 B4 39.0(6) . . . . ?
B2 B7 B8 K1 161.0(4) . . . 3_667 ?
B2 B7 B8 B10 -121.2(4) . . . . ?
B2 B7 B8 B9 -93.7(5) . . . . ?
B2 B7 B8 B3 -28.6(5) . . . . ?
B2 B3 B8 K1 166.5(13) . . . 3_667 ?
B2 B3 B8 B10 94.6(4) . . . . ?
B2 B3 B8 B7 30.9(5) . . . . ?
B2 B3 B8 B9 127.1(4) . . . . ?
B2B C2 B4 B5 49.5(5) . . . . ?
B2B C2 B4 B9 -14.8(5) . . . . ?
B2B C2 B4 B3 -47.6(5) . . . . ?
B2B C2 B4 B1 75.6(5) . . . . ?
B2B C2 B3 B4 129.3(5) . . . . ?
B2B C2 B3 B9 96.8(5) . . . . ?
B2B C2 B3 B8 30.6(5) . . . . ?
B2B C2 B1 B5 -88.2(5) . . . . ?
B2B C2 B1 B6 -30.7(6) . . . . ?
B2B C2 B1 B4 -113.1(4) . . . . ?
B2B B7 B8 K1 138.6(10) . . . 3_667 ?
B2B B7 B8 B10 -143.6(11) . . . . ?
B2B B7 B8 B9 -116.1(11) . . . . ?
B2B B7 B8 B3 -51.0(11) . . . . ?
B2B B7 C1B Si1 -119(3) . . . . ?
B2B B7 C1B B6 129.9(10) . . . . ?
B2B B3 B8 K1 178.2(15) . . . 3_667 ?
B2B B3 B8 B10 106.4(7) . . . . ?
B2B B3 B8 B7 42.7(7) . . . . ?
B2B B3 B8 B9 138.8(7) . . . . ?
C1B Si1 N2 C3 -118.5(7) . . . . ?
C1B Si1 N2 C19 77.3(8) . . . . ?
C1B Si1 N1 C15 -69.4(9) . . . . ?
C1B Si1 N1 C3 104.6(8) . . . . ?
C1B B6 B10 K1 69.0(7) . . . 3_667 ?
C1B B6 B10 B5 -116.1(7) . . . . ?
C1B B6 B10 B7 25.1(7) . . . . ?
C1B B6 B10 B9 -81.8(8) . . . . ?
C1B B6 B10 B8 -17.7(8) . . . . ?
C1B B6 B7 K1 167.6(9) . . . 3_667 ?
C1B B6 B7 B10 -147.2(9) . . . . ?
C1B B6 B7 B8 -103.9(9) . . . . ?
C1B B6 B7 B2B -42.5(10) . . . . ?
C1B B7 B8 K1 169.6(9) . . . 3_667 ?
C1B B7 B8 B10 -112.7(9) . . . . ?
C1B B7 B8 B9 -85.2(9) . . . . ?
C1B B7 B8 B3 -20.1(10) . . . . ?
C1B B7 B8 B2B 30.9(10) . . . . ?
C1B B7 B2B C2 -70.3(10) . . . . ?
C1B B7 B2B B3 -112.0(12) . . . . ?
C1B B7 B2B B8 -144.6(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 348 electrons were 
found in a volume of 1476Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H10O] per Asymmetric Unit 
which account for 336 electrons 
per unit cell.
;
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 0.000 -0.197 -0.564 1475.9 347.8 '8 Et2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.217
_oxdiff_exptl_absorpt_empirical_full_min 0.640
