#------------------------------------------------------------------------------
#$Date: 2025-05-14 01:08:46 +0300 (Wed, 14 May 2025) $
#$Revision: 299632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/46/1574619.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574619
loop_
_publ_author_name
'Kallmeier, Fabian'
'Nelmes, Gareth Roland'
'McMullin, Claire Louise'
'Edwards, Alison J.'
'Hicks, Jamie'
_publ_section_title
;
 Enhancing the Nucleophilicity of Aluminyl Anions: Targeting Selective
 C--H Activation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC02682B
_journal_year                    2025
_chemical_formula_moiety         'C88 H146 Al2 K2 N4 O2 Si4, C6 H6'
_chemical_formula_sum            'C94 H152 Al2 K2 N4 O2 Si4'
_chemical_formula_weight         1614.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-03-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-20 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.2990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4566(3)
_cell_length_b                   18.6939(2)
_cell_length_c                   23.7291(2)
_cell_measurement_reflns_used    12285
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.7780
_cell_measurement_theta_min      3.3480
_cell_volume                     9510.91(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  -6.00   0.50    6.00    --  -46.57 108.00  12.00  144
  2  ω     27.00  65.00   0.50    6.00    --   46.57-108.00 -83.00   76
  3  ω    105.00 131.00   0.50   16.00    --  107.75 108.00  12.00   52
  4  ω     46.00  94.00   0.50   16.00    --  107.75-108.00 -83.00   96
  5  ω     -8.00  19.00   0.50    6.00    --  -46.57  19.00   0.00   54
  6  ω     -7.00  29.00   0.50    6.00    --  -46.57  19.00 -90.00   72
  7  ω     -1.00  26.00   0.50    6.00    --  -46.57  19.00 -30.00   54
  8  ω    -22.00  26.00   0.50    6.00    --  -46.57  38.00 120.00   96
  9  ω     77.00 118.00   0.50    6.00    --   46.57  57.00  90.00   82
 10  ω     32.00  57.00   0.50   16.00    --  107.75 -30.00  90.00   50
 11  ω     38.00  73.00   0.50   16.00    --  107.75 -95.00 -30.00   70
 12  ω     34.00  92.00   0.50   16.00    --  107.75 -61.00 120.00  116
 13  ω     41.00  72.00   0.50   16.00    --  107.75 -45.00 150.00   62
 14  ω     45.00  71.00   0.50   16.00    --  107.75 -45.00-120.00   52
 15  ω     37.00  92.00   0.50   16.00    --  107.75 -61.00 -30.00  110
 16  ω     77.00 105.00   0.50   16.00    --  107.75 -95.00 -30.00   56
 17  ω     32.00  59.00   0.50   16.00    --  107.75 -30.00 -30.00   54
 18  ω     37.00  71.00   0.50   16.00    --  107.75 -45.00  60.00   68
 19  ω     35.00  60.00   0.50   16.00    --  107.75 -45.00   0.00   50
 20  ω     34.00  59.00   0.50   16.00    --  107.75 -30.00 120.00   50
 21  ω     34.00  59.00   0.50   16.00    --  107.75 -30.00 -60.00   50
 22  ω     32.00  57.00   0.50   16.00    --  107.75 -30.00   0.00   50
 23  ω     38.00 110.00   0.50   16.00    --  107.75-125.00   0.00  144
 24  ω     35.00  73.00   0.50   16.00    --  107.75 -45.00-180.00   76
 25  ω     32.00  57.00   0.50   16.00    --  107.75 -30.00  30.00   50
 26  ω     34.00  59.00   0.50   16.00    --  107.75 -30.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30620
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.242
_diffrn_reflns_theta_min         3.136
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9803
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0554
_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)+(0.0650P)²+16.2044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8025
_reflns_number_total             9803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02682b2.cif
_cod_data_source_block           compound-3
_cod_database_code               1574619
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.879
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
3.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C30(H30), C33(H33), C36(H36), C39(H39)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C45(H45), C47(H47), C48(H48)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.56199(3) 0.50170(3) 0.41210(2) 0.02922(14) Uani 1 1 d . . . . .
Si1 Si 0.75496(3) 0.50515(3) 0.64336(2) 0.01548(13) Uani 1 1 d . . . . .
Si2 Si 0.56790(3) 0.76052(3) 0.61926(2) 0.01638(14) Uani 1 1 d . . . . .
Al1 Al 0.62314(3) 0.60369(3) 0.58666(2) 0.01185(13) Uani 1 1 d . . . . .
H H 0.6219(14) 0.5925(16) 0.6498(12) 0.023(7) Uiso 1 1 d . . . . .
O1 O 0.66583(7) 0.64840(8) 0.52029(6) 0.0139(3) Uani 1 1 d . . . . .
N1 N 0.69336(9) 0.53908(10) 0.58646(7) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.59119(8) 0.70293(9) 0.57173(7) 0.0134(3) Uani 1 1 d . . . . .
C1 C 0.68113(10) 0.58953(11) 0.49178(8) 0.0140(4) Uani 1 1 d . . . . .
C2 C 0.69501(10) 0.52945(11) 0.52848(8) 0.0135(4) Uani 1 1 d . . . . .
C3 C 0.70860(11) 0.46737(12) 0.50168(9) 0.0175(4) Uani 1 1 d . . . . .
H3 H 0.715810 0.423967 0.523490 0.021 Uiso 1 1 calc R U . . .
C4 C 0.71188(11) 0.46737(12) 0.44332(9) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.69829(11) 0.53050(13) 0.41000(9) 0.0200(5) Uani 1 1 d . . . . .
H5 H 0.700008 0.530634 0.370481 0.024 Uiso 1 1 calc R U . . .
C6 C 0.68221(11) 0.59340(13) 0.43420(9) 0.0182(4) Uani 1 1 d . . . . .
C7 C 0.66981(12) 0.66672(13) 0.40431(9) 0.0217(5) Uani 1 1 d . U . . .
C8 C 0.61811(11) 0.70177(12) 0.42506(9) 0.0185(4) Uani 1 1 d . . . . .
C9 C 0.56958(12) 0.74430(13) 0.39099(9) 0.0222(5) Uani 1 1 d . . . . .
H9 H 0.565893 0.752488 0.350583 0.027 Uiso 1 1 calc R U . . .
C10 C 0.52646(11) 0.77490(13) 0.41568(10) 0.0211(5) Uani 1 1 d . . . . .
C11 C 0.53221(11) 0.76285(12) 0.47575(9) 0.0176(4) Uani 1 1 d . . . . .
H11 H 0.502217 0.783301 0.491984 0.021 Uiso 1 1 calc R U . . .
C12 C 0.58046(10) 0.72192(11) 0.51220(8) 0.0139(4) Uani 1 1 d . . . . .
C13 C 0.62113(10) 0.69282(11) 0.48358(8) 0.0142(4) Uani 1 1 d . . . . .
C14 C 0.73626(13) 0.40134(13) 0.41878(11) 0.0255(5) Uani 1 1 d . . . . .
C15 C 0.7284(2) 0.33285(15) 0.45079(16) 0.0524(10) Uani 1 1 d . . . . .
H15A H 0.754410 0.335374 0.492003 0.079 Uiso 1 1 calc R U . . .
H15B H 0.741086 0.291695 0.431514 0.079 Uiso 1 1 calc R U . . .
H15C H 0.684552 0.327496 0.449420 0.079 Uiso 1 1 calc R U . . .
C16 C 0.80585(14) 0.41348(17) 0.42767(13) 0.0370(6) Uani 1 1 d . . . . .
H16A H 0.811490 0.457128 0.406955 0.056 Uiso 1 1 calc R U . . .
H16B H 0.823019 0.372574 0.411852 0.056 Uiso 1 1 calc R U . . .
H16C H 0.827604 0.418521 0.469896 0.056 Uiso 1 1 calc R U . . .
C17 C 0.70312(15) 0.39102(17) 0.35246(13) 0.0394(7) Uani 1 1 d . . . . .
H17A H 0.658320 0.384448 0.346188 0.059 Uiso 1 1 calc R U . . .
H17B H 0.720093 0.348718 0.338262 0.059 Uiso 1 1 calc R U . . .
H17C H 0.709862 0.433312 0.330732 0.059 Uiso 1 1 calc R U . . .
C18 C 0.65273(15) 0.66163(17) 0.33725(10) 0.0354(6) Uani 1 1 d . U . . .
H18A H 0.614269 0.633811 0.322244 0.053 Uiso 1 1 calc R U . . .
H18B H 0.686574 0.638001 0.326182 0.053 Uiso 1 1 calc R U . . .
H18C H 0.646376 0.709811 0.320231 0.053 Uiso 1 1 calc R U . . .
C19 C 0.72973(13) 0.71115(15) 0.42642(12) 0.0303(6) Uani 1 1 d . . . . .
H19A H 0.720445 0.761447 0.415729 0.045 Uiso 1 1 calc R U . . .
H19B H 0.760767 0.693505 0.408206 0.045 Uiso 1 1 calc R U . . .
H19C H 0.746235 0.706868 0.469425 0.045 Uiso 1 1 calc R U . . .
C20 C 0.47046(12) 0.81812(14) 0.37886(10) 0.0266(5) Uani 1 1 d . . . . .
C21 C 0.47536(17) 0.8356(2) 0.31730(14) 0.0586(12) Uani 1 1 d . . . . .
H21A H 0.513584 0.862978 0.321081 0.088 Uiso 1 1 calc R U . . .
H21B H 0.439120 0.864051 0.295581 0.088 Uiso 1 1 calc R U . . .
H21C H 0.476494 0.791095 0.295869 0.088 Uiso 1 1 calc R U . . .
C22 C 0.46500(15) 0.88861(15) 0.40958(14) 0.0382(7) Uani 1 1 d . . . . .
H22A H 0.457817 0.878628 0.447580 0.057 Uiso 1 1 calc R U . . .
H22B H 0.429994 0.916394 0.384694 0.057 Uiso 1 1 calc R U . . .
H22C H 0.503681 0.915990 0.416162 0.057 Uiso 1 1 calc R U . . .
C23 C 0.41113(13) 0.77402(16) 0.37130(13) 0.0364(6) Uani 1 1 d . . . . .
H23A H 0.414325 0.728942 0.351310 0.055 Uiso 1 1 calc R U . . .
H23B H 0.374953 0.801066 0.347596 0.055 Uiso 1 1 calc R U . . .
H23C H 0.406153 0.763817 0.410158 0.055 Uiso 1 1 calc R U . . .
C24 C 0.73959(12) 0.41407(13) 0.67161(10) 0.0242(5) Uani 1 1 d . . . . .
H24 H 0.776668 0.402913 0.706046 0.029 Uiso 1 1 calc R U . . .
C25 C 0.73259(17) 0.35141(14) 0.62858(12) 0.0373(7) Uani 1 1 d . . . . .
H25A H 0.694766 0.357990 0.595334 0.056 Uiso 1 1 calc R U . . .
H25B H 0.729513 0.306590 0.648963 0.056 Uiso 1 1 calc R U . . .
H25C H 0.768995 0.349525 0.613904 0.056 Uiso 1 1 calc R U . . .
C26 C 0.68320(14) 0.41561(16) 0.69544(12) 0.0345(6) Uani 1 1 d . . . . .
H26A H 0.689486 0.452493 0.726003 0.052 Uiso 1 1 calc R U . . .
H26B H 0.678627 0.368866 0.712377 0.052 Uiso 1 1 calc R U . . .
H26C H 0.645444 0.426472 0.663165 0.052 Uiso 1 1 calc R U . . .
C27 C 0.76879(12) 0.56800(14) 0.70874(9) 0.0243(5) Uani 1 1 d . . . . .
H27 H 0.726985 0.578106 0.713878 0.029 Uiso 1 1 calc R U . . .
C28 C 0.80934(14) 0.53740(16) 0.76749(10) 0.0331(6) Uani 1 1 d . . . . .
H28A H 0.788894 0.495235 0.777895 0.050 Uiso 1 1 calc R U . . .
H28B H 0.814978 0.573669 0.798459 0.050 Uiso 1 1 calc R U . . .
H28C H 0.850113 0.523701 0.763726 0.050 Uiso 1 1 calc R U . . .
C29 C 0.79558(18) 0.64007(16) 0.69774(13) 0.0450(8) Uani 1 1 d . . . . .
H29A H 0.838239 0.633321 0.695919 0.068 Uiso 1 1 calc R U . . .
H29B H 0.795969 0.673026 0.729971 0.068 Uiso 1 1 calc R U . . .
H29C H 0.769680 0.660062 0.660285 0.068 Uiso 1 1 calc R U . . .
C30 C 0.82709(12) 0.49508(15) 0.61721(11) 0.0272(5) Uani 1 1 d . . . . .
H30 H 0.817328 0.455332 0.587680 0.033 Uiso 1 1 calc R U . . .
C31 C 0.84375(14) 0.5598(2) 0.58493(14) 0.0426(7) Uani 1 1 d . . . . .
H31A H 0.806602 0.575636 0.553888 0.064 Uiso 1 1 calc R U . . .
H31B H 0.876345 0.546211 0.567203 0.064 Uiso 1 1 calc R U . . .
H31C H 0.858922 0.598864 0.613094 0.064 Uiso 1 1 calc R U . . .
C32 C 0.88528(14) 0.4709(2) 0.66615(14) 0.0473(8) Uani 1 1 d . . . . .
H32A H 0.897900 0.508561 0.696048 0.071 Uiso 1 1 calc R U . . .
H32B H 0.919297 0.461519 0.649143 0.071 Uiso 1 1 calc R U . . .
H32C H 0.875777 0.427080 0.684499 0.071 Uiso 1 1 calc R U . . .
C33 C 0.62236(14) 0.74389(14) 0.69641(10) 0.0279(5) Uani 1 1 d . . . . .
H33 H 0.630164 0.691157 0.699113 0.033 Uiso 1 1 calc R U . . .
C34 C 0.59725(18) 0.76279(18) 0.74840(12) 0.0427(7) Uani 1 1 d . . . . .
H34A H 0.587283 0.813919 0.747125 0.064 Uiso 1 1 calc R U . . .
H34B H 0.628995 0.751644 0.785715 0.064 Uiso 1 1 calc R U . . .
H34C H 0.559516 0.734831 0.745383 0.064 Uiso 1 1 calc R U . . .
C35 C 0.68599(15) 0.7788(2) 0.70553(13) 0.0474(8) Uani 1 1 d . . . . .
H35A H 0.702097 0.765916 0.672768 0.071 Uiso 1 1 calc R U . . .
H35B H 0.714965 0.761954 0.742748 0.071 Uiso 1 1 calc R U . . .
H35C H 0.681765 0.830877 0.706944 0.071 Uiso 1 1 calc R U . . .
C36 C 0.48565(13) 0.74301(15) 0.62344(12) 0.0306(6) Uani 1 1 d . . . . .
H36 H 0.483721 0.765722 0.661011 0.037 Uiso 1 1 calc R U . . .
C37 C 0.47548(18) 0.66349(17) 0.63024(18) 0.0449(8) Uani 1 1 d . . . . .
H37A H 0.473(3) 0.641(3) 0.591(2) 0.088(16) Uiso 1 1 d . . . . .
H37B H 0.436(2) 0.652(2) 0.6419(18) 0.058(11) Uiso 1 1 d . . . . .
H37C H 0.509(2) 0.641(3) 0.662(2) 0.077(15) Uiso 1 1 d . . . . .
C38 C 0.43155(15) 0.7749(2) 0.57479(17) 0.0534(9) Uani 1 1 d . . . . .
H38A H 0.440566 0.825039 0.568603 0.080 Uiso 1 1 calc R U . . .
H38B H 0.393241 0.771933 0.586423 0.080 Uiso 1 1 calc R U . . .
H38C H 0.426100 0.748040 0.538114 0.080 Uiso 1 1 calc R U . . .
C39 C 0.56753(12) 0.85858(13) 0.59726(11) 0.0250(5) Uani 1 1 d . . . . .
H39 H 0.530062 0.864877 0.562112 0.030 Uiso 1 1 calc R U . . .
C40 C 0.55701(16) 0.90733(15) 0.64581(14) 0.0375(6) Uani 1 1 d . . . . .
H40A H 0.520491 0.890628 0.656612 0.056 Uiso 1 1 calc R U . . .
H40B H 0.549975 0.956544 0.631114 0.056 Uiso 1 1 calc R U . . .
H40C H 0.593858 0.905798 0.680584 0.056 Uiso 1 1 calc R U . . .
C41 C 0.62313(15) 0.88567(15) 0.57855(14) 0.0367(6) Uani 1 1 d . . . . .
H41A H 0.660843 0.884292 0.612478 0.055 Uiso 1 1 calc R U . . .
H41B H 0.615241 0.934949 0.564178 0.055 Uiso 1 1 calc R U . . .
H41C H 0.628919 0.855124 0.547029 0.055 Uiso 1 1 calc R U . . .
C42 C 0.55187(10) 0.54605(11) 0.53278(8) 0.0142(4) Uani 1 1 d . . . . .
C43 C 0.55387(10) 0.47083(12) 0.53629(9) 0.0164(4) Uani 1 1 d . . . . .
H43 H 0.5931(15) 0.4467(17) 0.5613(14) 0.029(8) Uiso 1 1 d . . . . .
C44 C 0.50445(10) 0.42666(12) 0.50494(9) 0.0163(4) Uani 1 1 d . . . . .
H44 H 0.5098(14) 0.3776(17) 0.5090(13) 0.024(7) Uiso 1 1 d . . . . .
C45 C 0.500000 0.4677(4) 0.250000 0.0677(16) Uiso 1 2 d S . P . .
H45 H 0.500001 0.416890 0.250001 0.081 Uiso 1 2 calc R U P . .
C46 C 0.4652(2) 0.5056(2) 0.28032(19) 0.0599(10) Uiso 1 1 d . . . . .
H46 H 0.438(2) 0.475(2) 0.283(2) 0.067(13) Uiso 1 1 d . . . . .
C47 C 0.4665(2) 0.5780(2) 0.28152(19) 0.0634(10) Uiso 1 1 d . . . . .
H47 H 0.444551 0.603475 0.303783 0.076 Uiso 1 1 calc R U . . .
C48 C 0.500000 0.6150(4) 0.250000 0.0745(17) Uiso 1 2 d S . P . .
H48 H 0.499999 0.665788 0.249999 0.089 Uiso 1 2 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 K1 C3 41.54(5) . . ?
C1 K1 C4 49.65(5) . . ?
C1 K1 C37 138.67(9) . 5_666 ?
C1 K1 H37A 133.0(11) . 5_666 ?
C1 K1 C42 120.47(5) . 5_666 ?
C1 K1 C43 108.54(5) . 5_666 ?
C3 K1 H37A 92.8(11) . 5_666 ?
C4 K1 C3 24.20(5) . . ?
C4 K1 H37A 94.7(11) . 5_666 ?
C4 K1 C42 135.66(6) . 5_666 ?
C5 K1 C1 43.62(5) . . ?
C5 K1 C3 43.32(5) . . ?
C5 K1 C4 25.11(6) . . ?
C5 K1 C37 108.72(7) . 5_666 ?
C5 K1 H37A 115.9(11) . 5_666 ?
C5 K1 C42 157.74(6) . 5_666 ?
C5 K1 C43 151.97(6) . 5_666 ?
C5 K1 C44 133.38(6) . . ?
C6 K1 C1 24.99(5) . . ?
C6 K1 C3 50.87(6) . . ?
C6 K1 C4 44.75(6) . . ?
C6 K1 C5 26.01(6) . . ?
C6 K1 C37 134.59(8) . 5_666 ?
C6 K1 H37A 139.4(11) . 5_666 ?
C6 K1 C42 144.44(5) . 5_666 ?
C6 K1 C43 127.28(6) . 5_666 ?
C6 K1 C44 129.47(6) . . ?
C37 K1 C3 97.24(9) 5_666 . ?
C37 K1 C4 92.15(8) 5_666 . ?
C37 K1 H37A 16.8(11) 5_666 5_666 ?
C37 K1 C42 73.15(6) 5_666 5_666 ?
C42 K1 C1 65.96(5) . . ?
C42 K1 C3 78.09(5) . . ?
C42 K1 C3 114.70(5) 5_666 . ?
C42 K1 C4 101.44(6) . . ?
C42 K1 C5 108.35(6) . . ?
C42 K1 C6 89.73(6) . . ?
C42 K1 C37 117.34(7) . 5_666 ?
C42 K1 H37A 100.6(11) . 5_666 ?
C42 K1 H37A 60.4(11) 5_666 5_666 ?
C42 K1 C42 54.77(7) . 5_666 ?
C42 K1 C43 26.64(6) . . ?
C42 K1 C43 46.23(5) . 5_666 ?
C42 K1 C44 26.45(6) . 5_666 ?
C42 K1 C44 46.67(5) . . ?
C43 K1 C1 78.95(5) . . ?
C43 K1 C3 71.76(6) . . ?
C43 K1 C3 122.10(5) 5_666 . ?
C43 K1 C4 146.31(5) 5_666 . ?
C43 K1 C4 95.53(6) . . ?
C43 K1 C5 112.78(6) . . ?
C43 K1 C6 103.83(6) . . ?
C43 K1 C37 95.96(7) 5_666 5_666 ?
C43 K1 C37 91.96(8) . 5_666 ?
C43 K1 H37A 84.7(11) 5_666 5_666 ?
C43 K1 H37A 75.2(11) . 5_666 ?
C43 K1 C42 24.78(5) 5_666 5_666 ?
C43 K1 C42 45.34(5) . 5_666 ?
C43 K1 C43 51.65(7) . 5_666 ?
C43 K1 C44 25.88(6) . . ?
C43 K1 C44 45.06(6) . 5_666 ?
C44 K1 C1 104.74(5) . . ?
C44 K1 C1 83.12(5) 5_666 . ?
C44 K1 C3 90.06(5) . . ?
C44 K1 C3 104.07(5) 5_666 . ?
C44 K1 C4 110.87(6) . . ?
C44 K1 C4 126.45(6) 5_666 . ?
C44 K1 C5 126.43(6) 5_666 . ?
C44 K1 C6 102.25(6) 5_666 . ?
C44 K1 C37 118.21(7) 5_666 5_666 ?
C44 K1 C37 71.21(7) . 5_666 ?
C44 K1 H37A 54.9(11) . 5_666 ?
C44 K1 H37A 104.1(11) 5_666 5_666 ?
C44 K1 C42 24.90(5) . 5_666 ?
C44 K1 C42 45.18(5) 5_666 5_666 ?
C44 K1 C43 43.18(5) . 5_666 ?
C44 K1 C43 25.55(6) 5_666 5_666 ?
C44 K1 C44 51.86(7) 5_666 . ?
N1 Si1 C24 114.50(10) . . ?
N1 Si1 C27 107.94(10) . . ?
N1 Si1 C30 109.85(9) . . ?
C24 Si1 C30 106.70(12) . . ?
C27 Si1 C24 105.63(10) . . ?
C27 Si1 C30 112.25(12) . . ?
N2 Si2 C33 106.89(10) . . ?
N2 Si2 C36 114.08(10) . . ?
N2 Si2 C39 113.18(9) . . ?
C33 Si2 C36 106.11(12) . . ?
C33 Si2 C39 111.74(12) . . ?
C39 Si2 C36 104.71(12) . . ?
O1 Al1 H 152.0(11) . . ?
N1 Al1 H 99.5(11) . . ?
N1 Al1 O1 73.66(6) . . ?
N1 Al1 C42 98.81(8) . . ?
N2 Al1 H 101.1(11) . . ?
N2 Al1 O1 74.49(6) . . ?
N2 Al1 N1 144.44(8) . . ?
N2 Al1 C42 102.00(8) . . ?
C42 Al1 H 107.7(11) . . ?
C42 Al1 O1 100.22(7) . . ?
C1 O1 Al1 105.50(12) . . ?
C1 O1 C13 113.91(15) . . ?
C13 O1 Al1 106.48(12) . . ?
Si1 N1 Al1 131.91(9) . . ?
C2 N1 Si1 117.95(15) . . ?
C2 N1 Al1 109.49(14) . . ?
Si2 N2 Al1 128.53(9) . . ?
C12 N2 Si2 119.86(14) . . ?
C12 N2 Al1 111.13(13) . . ?
O1 C1 K1 113.99(13) . . ?
O1 C1 C2 112.02(16) . . ?
C2 C1 K1 87.06(13) . . ?
C6 C1 K1 72.63(13) . . ?
C6 C1 O1 121.51(19) . . ?
C6 C1 C2 126.5(2) . . ?
N1 C2 K1 122.44(13) . . ?
N1 C2 C3 128.79(19) . . ?
C1 C2 K1 69.07(12) . . ?
C1 C2 N1 116.30(18) . . ?
C1 C2 C3 114.91(17) . . ?
C3 C2 K1 76.44(12) . . ?
K1 C3 H3 118.5 . . ?
C2 C3 K1 80.01(13) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(2) . . ?
C4 C3 K1 73.14(13) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 K1 82.65(13) . . ?
C3 C4 C14 120.1(2) . . ?
C5 C4 K1 70.87(13) . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 C14 120.36(19) . . ?
C14 C4 K1 121.92(15) . . ?
K1 C5 H5 110.1 . . ?
C4 C5 K1 84.03(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 K1 76.41(13) . . ?
C6 C5 C4 120.94(19) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 K1 82.39(14) . . ?
C1 C6 C5 116.4(2) . . ?
C1 C6 C7 116.93(19) . . ?
C5 C6 K1 77.58(14) . . ?
C5 C6 C7 126.51(18) . . ?
C7 C6 K1 112.74(14) . . ?
C6 C7 C8 106.51(17) . . ?
C6 C7 C19 107.8(2) . . ?
C18 C7 C6 112.5(2) . . ?
C18 C7 C8 112.4(2) . . ?
C18 C7 C19 108.3(2) . . ?
C19 C7 C8 109.2(2) . . ?
C9 C8 C7 126.27(19) . . ?
C13 C8 C7 117.07(19) . . ?
C13 C8 C9 116.6(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.67(19) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 C20 122.1(2) . . ?
C11 C10 C20 118.3(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.3(2) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 N2 129.06(19) . . ?
C11 C12 C13 114.23(18) . . ?
C13 C12 N2 116.59(18) . . ?
O1 C13 C12 112.42(16) . . ?
C8 C13 O1 120.85(18) . . ?
C8 C13 C12 126.6(2) . . ?
C4 C14 C17 111.7(2) . . ?
C15 C14 C4 112.3(2) . . ?
C15 C14 C16 108.7(3) . . ?
C15 C14 C17 108.1(3) . . ?
C16 C14 C4 107.1(2) . . ?
C16 C14 C17 108.8(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C21 112.2(2) . . ?
C10 C20 C23 108.7(2) . . ?
C22 C20 C10 110.6(2) . . ?
C22 C20 C21 108.0(3) . . ?
C22 C20 C23 109.2(2) . . ?
C23 C20 C21 108.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24 106.3 . . ?
C25 C24 Si1 116.37(16) . . ?
C25 C24 H24 106.3 . . ?
C25 C24 C26 109.2(2) . . ?
C26 C24 Si1 111.72(18) . . ?
C26 C24 H24 106.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27 106.6 . . ?
C28 C27 Si1 114.94(18) . . ?
C28 C27 H27 106.6 . . ?
C29 C27 Si1 112.53(17) . . ?
C29 C27 H27 106.6 . . ?
C29 C27 C28 109.1(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30 105.7 . . ?
C31 C30 Si1 116.1(2) . . ?
C31 C30 H30 105.7 . . ?
C32 C30 Si1 113.39(18) . . ?
C32 C30 H30 105.7 . . ?
C32 C30 C31 109.3(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33 105.9 . . ?
C34 C33 Si2 116.7(2) . . ?
C34 C33 H33 105.9 . . ?
C35 C33 Si2 111.95(19) . . ?
C35 C33 H33 105.9 . . ?
C35 C33 C34 109.8(2) . . ?
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 . . ?
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 . . ?
Si2 C36 H36 105.8 . . ?
C37 C36 Si2 110.6(2) . . ?
C37 C36 H36 105.8 . . ?
C37 C36 C38 110.5(3) . . ?
C38 C36 Si2 117.3(2) . . ?
C38 C36 H36 105.8 . . ?
K1 C37 H37A 53(3) 5_666 . ?
K1 C37 H37B 74(2) 5_666 . ?
K1 C37 H37C 84(3) 5_666 . ?
C36 C37 K1 157.2(2) . 5_666 ?
C36 C37 H37A 106(3) . . ?
C36 C37 H37B 114(2) . . ?
C36 C37 H37C 113(3) . . ?
H37A C37 H37B 111(4) . . ?
H37A C37 H37C 110(4) . . ?
H37B C37 H37C 103(3) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39 106.0 . . ?
C40 C39 Si2 110.68(18) . . ?
C40 C39 H39 106.0 . . ?
C41 C39 Si2 117.41(18) . . ?
C41 C39 H39 106.0 . . ?
C41 C39 C40 109.9(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
K1 C42 K1 125.23(7) . 5_666 ?
Al1 C42 K1 116.66(8) . 5_666 ?
Al1 C42 K1 117.97(8) . . ?
C43 C42 K1 76.96(11) . . ?
C43 C42 K1 73.93(12) . 5_666 ?
C43 C42 Al1 119.09(16) . . ?
C43 C42 C44 113.92(19) . 5_666 ?
C44 C42 K1 72.37(12) 5_666 5_666 ?
C44 C42 K1 78.79(12) 5_666 . ?
C44 C42 Al1 126.64(16) 5_666 . ?
K1 C43 K1 128.35(7) . 5_666 ?
K1 C43 H43 120.5(17) 5_666 . ?
K1 C43 H43 111.0(17) . . ?
C42 C43 K1 81.29(12) . 5_666 ?
C42 C43 K1 76.41(11) . . ?
C42 C43 H43 119.2(18) . . ?
C44 C43 K1 82.24(12) . . ?
C44 C43 K1 72.29(12) . 5_666 ?
C44 C43 C42 123.3(2) . . ?
C44 C43 H43 117.5(18) . . ?
K1 C44 K1 128.14(7) 5_666 . ?
K1 C44 H44 116.0(18) . . ?
K1 C44 H44 115.7(18) 5_666 . ?
C42 C44 K1 82.73(12) 5_666 . ?
C42 C44 K1 74.76(12) 5_666 5_666 ?
C42 C44 H44 119.2(19) 5_666 . ?
C43 C44 K1 71.88(12) . . ?
C43 C44 K1 82.17(13) . 5_666 ?
C43 C44 C42 122.8(2) . 5_666 ?
C43 C44 H44 118.0(19) . . ?
C46 C45 H45 120.4 . . ?
C46 C45 H45 120.4 2_655 . ?
C46 C45 C46 119.3(6) . 2_655 ?
C45 C46 H46 103(3) . . ?
C47 C46 C45 120.3(5) . . ?
C47 C46 H46 133(3) . . ?
K1 C47 H47 89.7 . . ?
C46 C47 K1 67.4(3) . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(5) . . ?
C48 C47 K1 113.0(2) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C47 120.5(7) . 2_655 ?
C47 C48 H48 119.8 . . ?
C47 C48 H48 119.8 2_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 C1 3.228(2) . ?
K1 C3 3.407(2) . ?
K1 C4 3.288(2) . ?
K1 C5 3.123(2) . ?
K1 C6 3.108(2) . ?
K1 C37 3.279(3) 5_666 ?
K1 H37A 2.78(5) 5_666 ?
K1 C42 3.321(2) 5_666 ?
K1 C42 3.0539(19) . ?
K1 C43 3.229(2) 5_666 ?
K1 C43 3.061(2) . ?
K1 C44 3.191(2) . ?
K1 C44 3.105(2) 5_666 ?
Si1 N1 1.7401(19) . ?
Si1 C24 1.899(2) . ?
Si1 C27 1.897(2) . ?
Si1 C30 1.908(3) . ?
Si2 N2 1.7477(18) . ?
Si2 C33 1.901(3) . ?
Si2 C36 1.907(3) . ?
Si2 C39 1.905(2) . ?
Al1 H 1.52(3) . ?
Al1 O1 2.2351(15) . ?
Al1 N1 1.9875(19) . ?
Al1 N2 1.9826(19) . ?
Al1 C42 2.035(2) . ?
O1 C1 1.388(2) . ?
O1 C13 1.391(2) . ?
N1 C2 1.399(2) . ?
N2 C12 1.406(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.376(3) . ?
C2 C3 1.400(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(3) . ?
C4 C5 1.403(3) . ?
C4 C14 1.534(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(3) . ?
C6 C7 1.530(3) . ?
C7 C8 1.536(3) . ?
C7 C18 1.525(3) . ?
C7 C19 1.535(4) . ?
C8 C9 1.396(3) . ?
C8 C13 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(3) . ?
C10 C11 1.411(3) . ?
C10 C20 1.531(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C12 C13 1.400(3) . ?
C14 C15 1.526(4) . ?
C14 C16 1.530(4) . ?
C14 C17 1.540(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.532(4) . ?
C20 C22 1.528(4) . ?
C20 C23 1.531(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 H24 1.0000 . ?
C24 C25 1.531(4) . ?
C24 C26 1.533(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.531(3) . ?
C27 C29 1.529(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.537(4) . ?
C30 C32 1.536(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.542(3) . ?
C33 C35 1.527(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.520(4) . ?
C36 C38 1.526(5) . ?
C37 H37A 1.01(5) . ?
C37 H37B 1.02(4) . ?
C37 H37C 0.99(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.541(3) . ?
C39 C41 1.530(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.409(3) . ?
C42 C44 1.410(3) 5_666 ?
C43 H43 1.01(3) . ?
C43 C44 1.406(3) . ?
C44 H44 0.93(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.402(6) . ?
C45 C46 1.402(6) 2_655 ?
C46 H46 0.85(5) . ?
C46 C47 1.354(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(6) . ?
C48 H48 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 C1 C2 N1 -116.85(17) . . . . ?
K1 C1 C2 C3 62.98(18) . . . . ?
K1 C1 C6 C5 -72.02(19) . . . . ?
K1 C1 C6 C7 111.7(2) . . . . ?
K1 C2 C3 C4 62.8(2) . . . . ?
K1 C3 C4 C5 63.2(2) . . . . ?
K1 C3 C4 C14 -122.8(2) . . . . ?
K1 C4 C5 C6 70.2(2) . . . . ?
K1 C4 C14 C15 -76.2(3) . . . . ?
K1 C4 C14 C16 164.55(17) . . . . ?
K1 C4 C14 C17 45.5(3) . . . . ?
K1 C5 C6 C1 74.87(19) . . . . ?
K1 C5 C6 C7 -109.2(2) . . . . ?
K1 C6 C7 C8 53.82(19) . . . . ?
K1 C6 C7 C18 -69.8(2) . . . . ?
K1 C6 C7 C19 170.93(14) . . . . ?
K1 C42 C43 K1 133.07(5) 5_666 . . . ?
K1 C42 C43 K1 -133.07(5) . . . 5_666 ?
K1 C42 C43 C44 62.04(19) 5_666 . . . ?
K1 C42 C43 C44 -71.0(2) . . . . ?
K1 C43 C44 K1 134.50(5) 5_666 . . . ?
K1 C43 C44 K1 -134.50(5) . . . 5_666 ?
K1 C43 C44 C42 -68.34(19) . . . 5_666 ?
K1 C43 C44 C42 66.16(19) 5_666 . . 5_666 ?
K1 C47 C48 C47 74.5(2) . . . 2_655 ?
Si1 N1 C2 K1 145.42(10) . . . . ?
Si1 N1 C2 C1 -133.67(17) . . . . ?
Si1 N1 C2 C3 46.5(3) . . . . ?
Si2 N2 C12 C11 -30.9(3) . . . . ?
Si2 N2 C12 C13 153.31(16) . . . . ?
Si2 C36 C37 K1 -87.7(6) . . . 5_666 ?
Al1 O1 C1 K1 67.23(11) . . . . ?
Al1 O1 C1 C2 -29.6(2) . . . . ?
Al1 O1 C1 C6 150.89(18) . . . . ?
Al1 O1 C13 C8 -149.01(18) . . . . ?
Al1 O1 C13 C12 28.0(2) . . . . ?
Al1 N1 C2 K1 -42.75(18) . . . . ?
Al1 N1 C2 C1 38.2(2) . . . . ?
Al1 N1 C2 C3 -141.6(2) . . . . ?
Al1 N2 C12 C11 141.8(2) . . . . ?
Al1 N2 C12 C13 -33.9(2) . . . . ?
Al1 C42 C43 K1 111.97(12) . . . 5_666 ?
Al1 C42 C43 K1 -114.96(13) . . . . ?
Al1 C42 C43 C44 174.00(16) . . . . ?
O1 C1 C2 K1 114.74(17) . . . . ?
O1 C1 C2 N1 -2.1(3) . . . . ?
O1 C1 C2 C3 177.71(18) . . . . ?
O1 C1 C6 K1 -107.93(19) . . . . ?
O1 C1 C6 C5 -180.0(2) . . . . ?
O1 C1 C6 C7 3.8(3) . . . . ?
N1 Si1 C24 C25 66.7(2) . . . . ?
N1 Si1 C24 C26 -59.62(19) . . . . ?
N1 Si1 C27 C28 164.93(19) . . . . ?
N1 Si1 C27 C29 -69.4(2) . . . . ?
N1 C2 C3 K1 120.9(2) . . . . ?
N1 C2 C3 C4 -176.2(2) . . . . ?
N2 C12 C13 O1 0.6(3) . . . . ?
N2 C12 C13 C8 177.4(2) . . . . ?
C1 O1 C13 C8 -33.2(3) . . . . ?
C1 O1 C13 C12 143.81(18) . . . . ?
C1 C2 C3 K1 -58.86(17) . . . . ?
C1 C2 C3 C4 4.0(3) . . . . ?
C1 C6 C7 C8 -39.2(3) . . . . ?
C1 C6 C7 C18 -162.8(2) . . . . ?
C1 C6 C7 C19 78.0(3) . . . . ?
C2 C1 C6 K1 72.7(2) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C1 C6 C7 -175.6(2) . . . . ?
C2 C3 C4 K1 -66.3(2) . . . . ?
C2 C3 C4 C5 -3.1(4) . . . . ?
C2 C3 C4 C14 170.9(2) . . . . ?
C3 C4 C5 K1 -69.6(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C14 C15 24.6(4) . . . . ?
C3 C4 C14 C16 -94.6(3) . . . . ?
C3 C4 C14 C17 146.3(2) . . . . ?
C4 C5 C6 K1 -74.4(2) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C4 C5 C6 C7 176.4(2) . . . . ?
C5 C4 C14 C15 -161.5(3) . . . . ?
C5 C4 C14 C16 79.3(3) . . . . ?
C5 C4 C14 C17 -39.8(3) . . . . ?
C5 C6 C7 C8 145.0(2) . . . . ?
C5 C6 C7 C18 21.4(4) . . . . ?
C5 C6 C7 C19 -97.9(3) . . . . ?
C6 C1 C2 K1 -65.8(2) . . . . ?
C6 C1 C2 N1 177.3(2) . . . . ?
C6 C1 C2 C3 -2.8(3) . . . . ?
C6 C7 C8 C9 -142.5(2) . . . . ?
C6 C7 C8 C13 40.2(3) . . . . ?
C7 C8 C9 C10 -178.0(2) . . . . ?
C7 C8 C13 O1 -5.8(3) . . . . ?
C7 C8 C13 C12 177.7(2) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C8 C9 C10 C20 -176.3(2) . . . . ?
C9 C8 C13 O1 176.6(2) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C9 C10 C20 C21 -11.4(4) . . . . ?
C9 C10 C20 C22 -132.1(3) . . . . ?
C9 C10 C20 C23 108.0(3) . . . . ?
C10 C11 C12 N2 -177.4(2) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
C11 C10 C20 C21 172.0(3) . . . . ?
C11 C10 C20 C22 51.4(3) . . . . ?
C11 C10 C20 C23 -68.6(3) . . . . ?
C11 C12 C13 O1 -175.76(18) . . . . ?
C11 C12 C13 C8 1.0(3) . . . . ?
C13 O1 C1 K1 -49.19(18) . . . . ?
C13 O1 C1 C2 -146.05(18) . . . . ?
C13 O1 C1 C6 34.5(3) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
C14 C4 C5 K1 116.4(2) . . . . ?
C14 C4 C5 C6 -173.3(2) . . . . ?
C18 C7 C8 C9 -18.9(4) . . . . ?
C18 C7 C8 C13 163.8(2) . . . . ?
C19 C7 C8 C9 101.3(3) . . . . ?
C19 C7 C8 C13 -76.0(3) . . . . ?
C20 C10 C11 C12 177.7(2) . . . . ?
C24 Si1 N1 Al1 93.34(16) . . . . ?
C24 Si1 N1 C2 -97.02(18) . . . . ?
C24 Si1 C27 C28 42.0(2) . . . . ?
C24 Si1 C27 C29 167.7(2) . . . . ?
C27 Si1 N1 Al1 -23.97(17) . . . . ?
C27 Si1 N1 C2 145.67(17) . . . . ?
C27 Si1 C24 C25 -174.7(2) . . . . ?
C27 Si1 C24 C26 59.0(2) . . . . ?
C30 Si1 N1 Al1 -146.64(14) . . . . ?
C30 Si1 N1 C2 23.0(2) . . . . ?
C30 Si1 C24 C25 -55.1(2) . . . . ?
C30 Si1 C24 C26 178.62(17) . . . . ?
C30 Si1 C27 C28 -73.9(2) . . . . ?
C30 Si1 C27 C29 51.8(2) . . . . ?
C33 Si2 N2 Al1 36.58(16) . . . . ?
C33 Si2 N2 C12 -152.09(17) . . . . ?
C36 Si2 N2 Al1 -80.38(16) . . . . ?
C36 Si2 N2 C12 90.95(19) . . . . ?
C38 C36 C37 K1 43.9(6) . . . 5_666 ?
C39 Si2 N2 Al1 160.02(13) . . . . ?
C39 Si2 N2 C12 -28.6(2) . . . . ?
C42 C43 C44 K1 68.08(19) . . . . ?
C42 C43 C44 K1 -66.4(2) . . . 5_666 ?
C42 C43 C44 C42 -0.3(4) . . . 5_666 ?
C44 C42 C43 K1 71.28(16) 5_666 . . . ?
C44 C42 C43 K1 -61.80(16) 5_666 . . 5_666 ?
C44 C42 C43 C44 0.2(3) 5_666 . . . ?
C45 C46 C47 K1 -101.1(4) . . . . ?
C45 C46 C47 C48 3.3(6) . . . . ?
C46 C45 C46 C47 -1.7(3) 2_655 . . . ?
C46 C47 C48 C47 -1.6(3) . . . 2_655 ?
