# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_wa3080
_database_code_depnum_ccdc_archive 'CCDC 2105157'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-08-24 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H11 Cl8 Ge N Si3'
_chemical_formula_sum            'C4 H11 Cl8 Ge N Si3'
_chemical_formula_weight         513.60

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

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

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

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

_cell_length_a                   14.2948(6)
_cell_length_b                   10.5166(3)
_cell_length_c                   12.7899(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.601(3)
_cell_angle_gamma                90
_cell_volume                     1860.64(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    35547
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      26.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.968
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35547
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.526
_diffrn_reflns_theta_max         25.700
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3495
_reflns_number_gt                3348
_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. 
  
 _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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0305P)²+1.3953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         3495
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.221
_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
Ge1 Ge 0.29007(2) 0.43558(2) 0.39894(2) 0.01900(8) Uani 1 1 d . . . . .
Si1 Si 0.24832(5) 0.30688(6) 0.23965(5) 0.02025(14) Uani 1 1 d . . . . .
Si2 Si 0.14465(5) 0.55457(6) 0.35933(6) 0.02277(15) Uani 1 1 d . . . . .
Si3 Si 0.38571(5) 0.58096(7) 0.32782(6) 0.02358(15) Uani 1 1 d . . . . .
Cl1 Cl 0.11547(5) 0.31188(7) 0.13087(5) 0.03497(16) Uani 1 1 d . . . . .
Cl2 Cl 0.34719(5) 0.30061(7) 0.14824(6) 0.03502(16) Uani 1 1 d . . . . .
Cl3 Cl 0.03170(5) 0.43731(6) 0.36777(6) 0.03679(17) Uani 1 1 d . . . . .
Cl4 Cl 0.09762(5) 0.65779(7) 0.21932(6) 0.03996(18) Uani 1 1 d . . . . .
Cl5 Cl 0.15273(6) 0.68373(6) 0.48213(6) 0.03655(16) Uani 1 1 d . . . . .
Cl6 Cl 0.51718(5) 0.49454(7) 0.34237(6) 0.03680(17) Uani 1 1 d . . . . .
Cl7 Cl 0.34887(6) 0.65392(8) 0.17404(6) 0.04472(19) Uani 1 1 d . . . . .
Cl8 Cl 0.41208(6) 0.73989(7) 0.42512(7) 0.04461(19) Uani 1 1 d . . . . .
N1 N 0.25196(15) 0.1351(2) 0.28846(16) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.2315(2) 0.0412(3) 0.1969(2) 0.0330(6) Uani 1 1 d . . . . .
H1 H 0.167032 0.057297 0.149874 0.049 Uiso 1 1 calc R U . . .
H2 H 0.279983 0.050486 0.155226 0.049 Uiso 1 1 calc R U . . .
H3 H 0.234158 -0.045293 0.225965 0.049 Uiso 1 1 calc R U . . .
C2 C 0.3509(2) 0.1094(3) 0.3598(2) 0.0323(6) Uani 1 1 d . . . . .
H4 H 0.364864 0.170164 0.419762 0.048 Uiso 1 1 calc R U . . .
H5 H 0.353213 0.022664 0.388410 0.048 Uiso 1 1 calc R U . . .
H6 H 0.399038 0.118443 0.317670 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1763(2) 0.1244(3) 0.3529(2) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.191516 0.187432 0.412205 0.036 Uiso 1 1 calc R U . . .
H8 H 0.112593 0.147344 0.305057 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1679(3) -0.0053(3) 0.4010(3) 0.0418(7) Uani 1 1 d . . . . .
H9 H 0.117615 -0.003121 0.440800 0.063 Uiso 1 1 calc R U . . .
H10 H 0.150762 -0.068533 0.343004 0.063 Uiso 1 1 calc R U . . .
H11 H 0.229870 -0.028351 0.450403 0.063 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
Ge1 Si2 2.3692(7) . ?
Ge1 Si3 2.3792(7) . ?
Ge1 Si1 2.3929(7) . ?
Si1 N1 1.908(2) . ?
Si1 Cl2 2.0497(9) . ?
Si1 Cl1 2.0525(9) . ?
Si2 Cl3 2.0560(9) . ?
Si2 Cl4 2.0567(10) . ?
Si2 Cl5 2.0576(10) . ?
Si3 Cl7 2.0524(10) . ?
Si3 Cl6 2.0534(10) . ?
Si3 Cl8 2.0610(10) . ?
N1 C2 1.501(3) . ?
N1 C1 1.503(3) . ?
N1 C3 1.520(3) . ?
C1 H1 0.9800 . ?
C1 H2 0.9800 . ?
C1 H3 0.9800 . ?
C2 H4 0.9800 . ?
C2 H5 0.9800 . ?
C2 H6 0.9800 . ?
C3 C4 1.514(4) . ?
C3 H7 0.9900 . ?
C3 H8 0.9900 . ?
C4 H9 0.9800 . ?
C4 H10 0.9800 . ?
C4 H11 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
Si2 Ge1 Si3 97.85(3) . . ?
Si2 Ge1 Si1 95.72(2) . . ?
Si3 Ge1 Si1 94.70(2) . . ?
N1 Si1 Cl2 100.97(7) . . ?
N1 Si1 Cl1 100.97(7) . . ?
Cl2 Si1 Cl1 105.51(4) . . ?
N1 Si1 Ge1 106.06(7) . . ?
Cl2 Si1 Ge1 116.36(4) . . ?
Cl1 Si1 Ge1 123.52(4) . . ?
Cl3 Si2 Cl4 105.88(4) . . ?
Cl3 Si2 Cl5 104.45(4) . . ?
Cl4 Si2 Cl5 105.03(4) . . ?
Cl3 Si2 Ge1 109.29(4) . . ?
Cl4 Si2 Ge1 122.79(4) . . ?
Cl5 Si2 Ge1 107.94(4) . . ?
Cl7 Si3 Cl6 105.08(4) . . ?
Cl7 Si3 Cl8 103.84(5) . . ?
Cl6 Si3 Cl8 106.28(4) . . ?
Cl7 Si3 Ge1 124.98(4) . . ?
Cl6 Si3 Ge1 106.37(4) . . ?
Cl8 Si3 Ge1 109.00(4) . . ?
C2 N1 C1 108.9(2) . . ?
C2 N1 C3 110.3(2) . . ?
C1 N1 C3 110.4(2) . . ?
C2 N1 Si1 108.26(16) . . ?
C1 N1 Si1 112.53(17) . . ?
C3 N1 Si1 106.45(15) . . ?
N1 C1 H1 109.5 . . ?
N1 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
N1 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
N1 C2 H4 109.5 . . ?
N1 C2 H5 109.5 . . ?
H4 C2 H5 109.5 . . ?
N1 C2 H6 109.5 . . ?
H4 C2 H6 109.5 . . ?
H5 C2 H6 109.5 . . ?
C4 C3 N1 115.3(2) . . ?
C4 C3 H7 108.4 . . ?
N1 C3 H7 108.4 . . ?
C4 C3 H8 108.4 . . ?
N1 C3 H8 108.4 . . ?
H7 C3 H8 107.5 . . ?
C3 C4 H9 109.5 . . ?
C3 C4 H10 109.5 . . ?
H9 C4 H10 109.5 . . ?
C3 C4 H11 109.5 . . ?
H9 C4 H11 109.5 . . ?
H10 C4 H11 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
C2 N1 C3 C4 -61.9(3) . . . . ?
C1 N1 C3 C4 58.4(3) . . . . ?
Si1 N1 C3 C4 -179.2(2) . . . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.073


####################################################################### 
# 
# 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_wa2606
_database_code_depnum_ccdc_archive 'CCDC 2105159'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-08-24 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H13 Cl N, Cl'
_chemical_formula_sum            'C5 H13 Cl2 N'
_chemical_formula_weight         158.06

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   18.134(2)
_cell_length_b                   18.134(2)
_cell_length_c                   13.1827(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3754.2(9)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2906
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      26.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2906
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.765
_diffrn_reflns_theta_max         26.312
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.922
_reflns_number_total             1549
_reflns_number_gt                1455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.830
_reflns_Friedel_fraction_full    0.845

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0437P)²] 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_abs_structure_details 
; 
 Flack x determined using 607 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.13(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1549
_refine_ls_number_parameters     73
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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
Cl1 Cl 0.23747(6) 0.54318(5) 0.59400(7) 0.0383(2) Uani 1 1 d . . . . .
Cl2 Cl 0.05638(5) 0.44339(5) 0.36767(6) 0.02661(18) Uani 1 1 d . . . . .
N1 N 0.25817(16) 0.41226(17) 0.53111(18) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.19316(19) 0.44018(19) 0.5409(3) 0.0237(6) Uani 1 1 d . . . . .
H1A H 0.145738 0.399193 0.584306 0.028 Uiso 1 1 calc R U . . .
H1B H 0.169618 0.439927 0.473067 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2120(2) 0.3252(2) 0.4835(3) 0.0323(7) Uani 1 1 d . . . . .
H2A H 0.251371 0.303462 0.475063 0.048 Uiso 1 1 calc R U . . .
H2B H 0.164600 0.286546 0.527274 0.048 Uiso 1 1 calc R U . . .
H2C H 0.189795 0.328915 0.417006 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2880(2) 0.4037(2) 0.6350(3) 0.0303(7) Uani 1 1 d . . . . .
H3A H 0.330355 0.385478 0.628182 0.045 Uiso 1 1 calc R U . . .
H3B H 0.313665 0.458737 0.669904 0.045 Uiso 1 1 calc R U . . .
H3C H 0.239378 0.361272 0.674374 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3352(2) 0.4726(2) 0.4684(3) 0.0294(7) Uani 1 1 d . . . . .
H4A H 0.367814 0.526765 0.505990 0.035 Uiso 1 1 calc R U . . .
H4B H 0.372466 0.447515 0.460499 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3140(2) 0.4917(3) 0.3644(3) 0.0415(9) Uani 1 1 d . . . . .
H5A H 0.366739 0.530819 0.328769 0.062 Uiso 1 1 calc R U . . .
H5B H 0.283086 0.438645 0.325740 0.062 Uiso 1 1 calc R U . . .
H5C H 0.278427 0.518015 0.371301 0.062 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
Cl1 C1 1.767(3) . ?
N1 C1 1.503(4) . ?
N1 C2 1.505(4) . ?
N1 C3 1.509(4) . ?
N1 C4 1.518(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.510(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 105.7(2) . . ?
C1 N1 C3 109.8(2) . . ?
C2 N1 C3 108.1(3) . . ?
C1 N1 C4 113.5(2) . . ?
C2 N1 C4 110.9(2) . . ?
C3 N1 C4 108.7(2) . . ?
N1 C1 Cl1 111.8(2) . . ?
N1 C1 H1A 109.3 . . ?
Cl1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
Cl1 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 114.3(3) . . ?
C5 C4 H4A 108.7 . . ?
N1 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
N1 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
C2 N1 C1 Cl1 -178.9(2) . . . . ?
C3 N1 C1 Cl1 64.7(3) . . . . ?
C4 N1 C1 Cl1 -57.1(3) . . . . ?
C1 N1 C4 C5 -53.6(4) . . . . ?
C2 N1 C4 C5 65.2(4) . . . . ?
C3 N1 C4 C5 -176.1(3) . . . . ?

_refine_diff_density_max         0.165
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_wa2287
_database_code_depnum_ccdc_archive 'CCDC 2105158'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-08-24 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT074_wa2287              
;
PROBLEM: Occupancy Parameter = 0.0 for ..................        AL4 Check 
RESPONSE: The Si atoms are disordered with Al. The mutually disordered
Si and Al atoms were constrained to have the same coordinates and 
displacement parameters. The site occupation factors were refined 
so that the sum for the Al atoms in one anion is 1.
;
# end Validation Reply Form 


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C Al Cl12 Si3, C16 H36 N'
_chemical_formula_sum            'C17 H36 Al1 Cl12 N1 Si3'
_chemical_formula_weight         791.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   10.7853(14)
_cell_length_b                   11.6435(17)
_cell_length_c                   14.0828(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.747(11)
_cell_angle_gamma                90
_cell_volume                     1767.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7878
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      25.7

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.079
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17906
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_av_R_equivalents  0.1562
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.382
_diffrn_reflns_theta_max         25.756
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3499
_reflns_number_gt                2019
_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. 
  
 _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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_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)+(0.1000P)²] 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         3499
_refine_ls_number_parameters     197
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.1015
_refine_ls_wR_factor_ref         0.2401
_refine_ls_wR_factor_gt          0.2062
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.005
_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
C1 C 0.8519(10) 0.750000 0.6979(7) 0.019(2) Uani 1 2 d S T P . .
Si1 Si 0.9926(5) 0.8399(6) 0.7291(4) 0.0435(14) Uani 0.3171(17) 1 d . . P A 1
Si2 Si 0.8839(5) 0.6567(5) 0.5946(3) 0.0320(11) Uani 0.3199(17) 1 d . . P A 1
Si3 Si 0.7155(5) 0.8482(5) 0.6688(3) 0.0317(11) Uani 0.3605(17) 1 d . . P A 1
Si4 Si 0.8094(5) 0.6502(5) 0.8145(3) 0.0377(12) Uani 0.5025(17) 1 d . . P A 1
Al1 Al 0.9926(5) 0.8399(6) 0.7291(4) 0.0435(14) Uani 0.1829(17) 1 d . . P A 2
Al2 Al 0.8839(5) 0.6567(5) 0.5946(3) 0.0320(11) Uani 0.1801(17) 1 d . . P A 2
Al3 Al 0.7155(5) 0.8482(5) 0.6688(3) 0.0317(11) Uani 0.1395(17) 1 d . . P A 2
Al4 Al 0.8094(5) 0.6502(5) 0.8145(3) 0.0377(12) Uani 0.0000(17) 1 d . . P A 2
Cl11 Cl 1.1538(3) 0.750000 0.7150(3) 0.0507(10) Uani 1 2 d S T P . .
Cl12 Cl 0.9965(3) 0.9829(2) 0.63919(17) 0.0456(7) Uani 1 1 d . . . . .
Cl21 Cl 0.9789(3) 0.750000 0.4924(2) 0.0449(9) Uani 1 2 d S T P . .
Cl22 Cl 0.7207(2) 0.5927(2) 0.53087(13) 0.0376(6) Uani 1 1 d . . . . .
Cl31 Cl 0.5470(3) 0.750000 0.6796(2) 0.0471(10) Uani 1 2 d S T P . .
Cl32 Cl 0.7101(2) 0.5083(2) 0.76246(15) 0.0375(6) Uani 1 1 d . . . . .
Cl41 Cl 0.9819(3) 0.5954(3) 0.87612(18) 0.0541(8) Uani 1 1 d . . . . .
Cl42 Cl 0.7004(3) 0.750000 0.91001(19) 0.0349(8) Uani 1 2 d S T P . .
N1 N 0.6723(8) 0.750000 0.2171(5) 0.021(2) Uani 1 2 d S T P . .
C11 C 0.6329(7) 0.6452(8) 0.1593(5) 0.0224(17) Uani 1 1 d . . . . .
H11A H 0.669296 0.651545 0.095816 0.027 Uiso 1 1 calc R U . . .
H11B H 0.541602 0.647368 0.149924 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6680(9) 0.5298(8) 0.2003(6) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.635469 0.522634 0.265015 0.042 Uiso 1 1 calc R U . . .
H12B H 0.759441 0.522878 0.205001 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6142(9) 0.4330(9) 0.1367(7) 0.042(2) Uani 1 1 d . . . . .
H13A H 0.630292 0.358413 0.168388 0.050 Uiso 1 1 calc R U . . .
H13B H 0.523132 0.442979 0.130381 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6664(11) 0.4292(10) 0.0393(7) 0.051(3) Uani 1 1 d . . . . .
H14A H 0.628022 0.365905 0.003188 0.077 Uiso 1 1 calc R U . . .
H14B H 0.648942 0.501933 0.006548 0.077 Uiso 1 1 calc R U . . .
H14C H 0.756249 0.417251 0.044607 0.077 Uiso 1 1 calc R U . . .
C21 C 0.6133(10) 0.750000 0.3151(7) 0.026(3) Uani 1 2 d S T P . .
H21A H 0.642613 0.681387 0.350757 0.031 Uiso 0.5 1 calc R U P . .
H21B H 0.642613 0.818613 0.350757 0.031 Uiso 0.5 1 calc R U P . .
C22 C 0.4734(11) 0.750000 0.3118(8) 0.027(3) Uani 1 2 d S T P . .
H22A H 0.442073 0.681058 0.277592 0.032 Uiso 0.5 1 calc R U P . .
H22B H 0.442073 0.818942 0.277592 0.032 Uiso 0.5 1 calc R U P . .
C23 C 0.4284(13) 0.750000 0.4129(10) 0.075(7) Uani 1 2 d S T P . .
H23A H 0.462356 0.818591 0.446130 0.089 Uiso 0.5 1 calc R U P . .
H23B H 0.462356 0.681409 0.446129 0.089 Uiso 0.5 1 calc R U P . .
C24 C 0.2888(13) 0.750000 0.4212(9) 0.044(4) Uani 1 2 d S T P . .
H24A H 0.267808 0.750000 0.488413 0.065 Uiso 1 2 calc R U P . .
H24B H 0.254047 0.818722 0.390245 0.065 Uiso 0.5 1 calc R U P . .
H24C H 0.254047 0.681278 0.390245 0.065 Uiso 0.5 1 calc R U P . .
C31 C 0.8131(10) 0.750000 0.2377(7) 0.030(3) Uani 1 2 d S T P . .
H31A H 0.833827 0.818463 0.276706 0.036 Uiso 0.5 1 calc R U P . .
H31B H 0.833826 0.681537 0.276706 0.036 Uiso 0.5 1 calc R U P . .
C32 C 0.8960(11) 0.750000 0.1529(7) 0.032(3) Uani 1 2 d S T P . .
H32A H 0.879646 0.818982 0.113369 0.039 Uiso 0.5 1 calc R U P . .
H32B H 0.879646 0.681018 0.113369 0.039 Uiso 0.5 1 calc R U P . .
C33 C 1.0317(12) 0.750000 0.1905(9) 0.037(3) Uani 1 2 d S T P . .
H33A H 1.046543 0.818775 0.230580 0.044 Uiso 0.5 1 calc R U P . .
H33B H 1.046543 0.681225 0.230580 0.044 Uiso 0.5 1 calc R U P . .
C34 C 1.1220(12) 0.750000 0.1097(8) 0.043(4) Uani 1 2 d S T P . .
H34A H 1.207271 0.750000 0.135843 0.064 Uiso 1 2 calc R U P . .
H34B H 1.108518 0.681278 0.070524 0.064 Uiso 0.5 1 calc R U P . .
H34C H 1.108519 0.818722 0.070524 0.064 Uiso 0.5 1 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
C1 Si2 1.856(9) 4_575 ?
C1 Al2 1.856(9) . ?
C1 Si2 1.856(9) . ?
C1 Si1 1.885(11) . ?
C1 Al1 1.885(11) . ?
C1 Si1 1.885(11) 4_575 ?
C1 Si3 1.899(10) . ?
C1 Al3 1.899(10) . ?
C1 Si3 1.899(10) 4_575 ?
C1 Si4 2.074(10) 4_575 ?
C1 Si4 2.074(10) . ?
C1 Al4 2.074(10) . ?
Si1 Cl11 2.044(7) . ?
Si1 Si1 2.094(13) 4_575 ?
Si1 Cl12 2.092(7) . ?
Si1 Si2 2.197(7) 4_575 ?
Si1 Cl41 2.210(6) 4_575 ?
Si1 Si4 2.348(8) 4_575 ?
Si2 Cl22 2.089(6) . ?
Si2 Cl21 2.095(6) . ?
Si2 Cl12 2.113(6) 4_575 ?
Si2 Si3 2.124(7) 4_575 ?
Si2 Si2 2.172(11) 4_575 ?
Si3 Cl22 2.062(5) 4_575 ?
Si3 Cl32 2.130(6) 4_575 ?
Si3 Cl31 2.156(6) . ?
Si3 Si4 2.261(7) 4_575 ?
Si3 Si3 2.288(11) 4_575 ?
Si4 Cl32 2.089(6) . ?
Si4 Cl41 2.127(6) . ?
Si4 Cl42 2.153(6) . ?
Si4 Si4 2.324(12) 4_575 ?
Al1 Cl11 2.044(7) . ?
Al1 Cl12 2.092(7) . ?
Al1 Cl41 2.210(6) 4_575 ?
Al2 Cl22 2.089(6) . ?
Al2 Cl21 2.095(6) . ?
Al2 Cl12 2.113(6) 4_575 ?
Al3 Cl22 2.062(5) 4_575 ?
Al3 Cl32 2.130(6) 4_575 ?
Al3 Cl31 2.156(6) . ?
Al4 Cl32 2.089(6) . ?
Al4 Cl41 2.127(6) . ?
Al4 Cl42 2.153(6) . ?
N1 C11 1.521(9) 4_575 ?
N1 C11 1.521(9) . ?
N1 C21 1.538(12) . ?
N1 C31 1.537(14) . ?
C11 C12 1.506(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.542(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.498(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.508(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.519(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.514(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.513(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.541(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.520(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
Si2 C1 Si2 71.6(5) 4_575 . ?
Si2 C1 Si1 71.9(4) 4_575 . ?
Si2 C1 Si1 109.9(6) . . ?
Al2 C1 Al1 109.9(6) . . ?
Si2 C1 Si1 109.9(6) 4_575 4_575 ?
Si2 C1 Si1 71.9(4) . 4_575 ?
Si1 C1 Si1 67.5(6) . 4_575 ?
Si2 C1 Si3 68.9(3) 4_575 . ?
Si2 C1 Si3 110.1(6) . . ?
Si1 C1 Si3 109.2(2) . . ?
Si1 C1 Si3 176.7(5) 4_575 . ?
Al2 C1 Al3 110.1(6) . . ?
Al1 C1 Al3 109.2(2) . . ?
Si2 C1 Si3 110.1(6) 4_575 4_575 ?
Si2 C1 Si3 68.9(3) . 4_575 ?
Si1 C1 Si3 176.7(5) . 4_575 ?
Si1 C1 Si3 109.2(2) 4_575 4_575 ?
Si3 C1 Si3 74.1(5) . 4_575 ?
Si2 C1 Si4 110.1(2) 4_575 4_575 ?
Si2 C1 Si4 177.5(6) . 4_575 ?
Si1 C1 Si4 72.6(3) . 4_575 ?
Si1 C1 Si4 108.8(5) 4_575 4_575 ?
Si3 C1 Si4 69.2(3) . 4_575 ?
Si3 C1 Si4 108.7(5) 4_575 4_575 ?
Si2 C1 Si4 177.5(6) 4_575 . ?
Si2 C1 Si4 110.1(2) . . ?
Si1 C1 Si4 108.8(5) . . ?
Si1 C1 Si4 72.6(3) 4_575 . ?
Si3 C1 Si4 108.7(5) . . ?
Si3 C1 Si4 69.2(3) 4_575 . ?
Si4 C1 Si4 68.1(4) 4_575 . ?
Al2 C1 Al4 110.1(2) . . ?
Al1 C1 Al4 108.8(5) . . ?
Al3 C1 Al4 108.7(5) . . ?
C1 Si1 Cl11 112.0(4) . . ?
C1 Si1 Si1 56.3(3) . 4_575 ?
Cl11 Si1 Si1 59.18(18) . 4_575 ?
C1 Si1 Cl12 109.4(4) . . ?
Cl11 Si1 Cl12 108.4(3) . . ?
Si1 Si1 Cl12 142.70(18) 4_575 . ?
C1 Si1 Si2 53.4(3) . 4_575 ?
Cl11 Si1 Si2 111.0(3) . 4_575 ?
Si1 Si1 Si2 91.0(2) 4_575 4_575 ?
Cl12 Si1 Si2 59.0(2) . 4_575 ?
C1 Si1 Cl41 110.0(4) . 4_575 ?
Cl11 Si1 Cl41 109.6(3) . 4_575 ?
Si1 Si1 Cl41 109.92(19) 4_575 4_575 ?
Cl12 Si1 Cl41 107.4(3) . 4_575 ?
Si2 Si1 Cl41 139.4(3) 4_575 4_575 ?
C1 Si1 Si4 57.4(3) . 4_575 ?
Cl11 Si1 Si4 143.7(3) . 4_575 ?
Si1 Si1 Si4 92.8(2) 4_575 4_575 ?
Cl12 Si1 Si4 107.7(3) . 4_575 ?
Si2 Si1 Si4 90.3(3) 4_575 4_575 ?
Cl41 Si1 Si4 55.5(2) 4_575 4_575 ?
C1 Si2 Cl22 111.8(4) . . ?
C1 Si2 Cl21 110.0(3) . . ?
Cl22 Si2 Cl21 108.2(2) . . ?
C1 Si2 Cl12 109.6(3) . 4_575 ?
Cl22 Si2 Cl12 108.8(3) . 4_575 ?
Cl21 Si2 Cl12 108.3(3) . 4_575 ?
C1 Si2 Si3 56.5(4) . 4_575 ?
Cl22 Si2 Si3 58.6(2) . 4_575 ?
Cl21 Si2 Si3 142.7(3) . 4_575 ?
Cl12 Si2 Si3 109.0(3) 4_575 4_575 ?
C1 Si2 Si2 54.2(2) . 4_575 ?
Cl22 Si2 Si2 110.92(17) . 4_575 ?
Cl21 Si2 Si2 58.78(15) . 4_575 ?
Cl12 Si2 Si2 140.30(16) 4_575 4_575 ?
Si3 Si2 Si2 91.6(2) 4_575 4_575 ?
C1 Si2 Si1 54.6(4) . 4_575 ?
Cl22 Si2 Si1 142.9(3) . 4_575 ?
Cl21 Si2 Si1 108.9(3) . 4_575 ?
Cl12 Si2 Si1 58.0(2) 4_575 4_575 ?
Si3 Si2 Si1 91.1(3) 4_575 4_575 ?
Si2 Si2 Si1 89.0(2) 4_575 4_575 ?
C1 Si3 Cl22 111.2(4) . 4_575 ?
C1 Si3 Si2 54.6(3) . 4_575 ?
Cl22 Si3 Si2 59.9(2) 4_575 4_575 ?
C1 Si3 Cl32 111.9(3) . 4_575 ?
Cl22 Si3 Cl32 108.9(3) 4_575 4_575 ?
Si2 Si3 Cl32 111.4(3) 4_575 4_575 ?
C1 Si3 Cl31 108.3(3) . . ?
Cl22 Si3 Cl31 106.9(2) 4_575 . ?
Si2 Si3 Cl31 139.1(3) 4_575 . ?
Cl32 Si3 Cl31 109.5(2) 4_575 . ?
C1 Si3 Si4 59.1(3) . 4_575 ?
Cl22 Si3 Si4 145.9(3) 4_575 4_575 ?
Si2 Si3 Si4 94.6(3) 4_575 4_575 ?
Cl32 Si3 Si4 56.7(2) 4_575 4_575 ?
Cl31 Si3 Si4 107.2(3) . 4_575 ?
C1 Si3 Si3 53.0(3) . 4_575 ?
Cl22 Si3 Si3 109.48(17) 4_575 4_575 ?
Si2 Si3 Si3 88.4(2) 4_575 4_575 ?
Cl32 Si3 Si3 141.63(15) 4_575 4_575 ?
Cl31 Si3 Si3 57.96(16) . 4_575 ?
Si4 Si3 Si3 90.5(2) 4_575 4_575 ?
C1 Si4 Cl32 106.8(3) . . ?
C1 Si4 Cl41 106.2(4) . . ?
Cl32 Si4 Cl41 109.8(3) . . ?
C1 Si4 Cl42 109.3(3) . . ?
Cl32 Si4 Cl42 111.2(3) . . ?
Cl41 Si4 Cl42 113.2(2) . . ?
C1 Si4 Si3 51.7(3) . 4_575 ?
Cl32 Si4 Si3 58.5(2) . 4_575 ?
Cl41 Si4 Si3 137.3(3) . 4_575 ?
Cl42 Si4 Si3 108.9(3) . 4_575 ?
C1 Si4 Si4 55.9(2) . 4_575 ?
Cl32 Si4 Si4 142.26(17) . 4_575 ?
Cl41 Si4 Si4 107.47(18) . 4_575 ?
Cl42 Si4 Si4 57.35(15) . 4_575 ?
Si3 Si4 Si4 89.5(2) 4_575 4_575 ?
C1 Si4 Si1 50.0(3) . 4_575 ?
Cl32 Si4 Si1 106.8(3) . 4_575 ?
Cl41 Si4 Si1 58.9(2) . 4_575 ?
Cl42 Si4 Si1 141.1(3) . 4_575 ?
Si3 Si4 Si1 84.0(2) 4_575 4_575 ?
Si4 Si4 Si1 87.2(2) 4_575 4_575 ?
C1 Al1 Cl11 112.0(4) . . ?
C1 Al1 Cl12 109.4(4) . . ?
Cl11 Al1 Cl12 108.4(3) . . ?
C1 Al1 Cl41 110.0(4) . 4_575 ?
Cl11 Al1 Cl41 109.6(3) . 4_575 ?
Cl12 Al1 Cl41 107.4(3) . 4_575 ?
C1 Al2 Cl22 111.8(4) . . ?
C1 Al2 Cl21 110.0(3) . . ?
Cl22 Al2 Cl21 108.2(2) . . ?
C1 Al2 Cl12 109.6(3) . 4_575 ?
Cl22 Al2 Cl12 108.8(3) . 4_575 ?
Cl21 Al2 Cl12 108.3(3) . 4_575 ?
C1 Al3 Cl22 111.2(4) . 4_575 ?
C1 Al3 Cl32 111.9(3) . 4_575 ?
Cl22 Al3 Cl32 108.9(3) 4_575 4_575 ?
C1 Al3 Cl31 108.3(3) . . ?
Cl22 Al3 Cl31 106.9(2) 4_575 . ?
Cl32 Al3 Cl31 109.5(2) 4_575 . ?
C1 Al4 Cl32 106.8(3) . . ?
C1 Al4 Cl41 106.2(4) . . ?
Cl32 Al4 Cl41 109.8(3) . . ?
C1 Al4 Cl42 109.3(3) . . ?
Cl32 Al4 Cl42 111.2(3) . . ?
Cl41 Al4 Cl42 113.2(2) . . ?
Si1 Cl11 Si1 61.6(4) . 4_575 ?
Si1 Cl12 Si2 63.0(2) . 4_575 ?
Si2 Cl21 Si2 62.4(3) . 4_575 ?
Si3 Cl22 Si2 61.5(2) 4_575 . ?
Si3 Cl31 Si3 64.1(3) . 4_575 ?
Si4 Cl32 Si3 64.8(2) . 4_575 ?
Si4 Cl41 Si1 65.5(2) . 4_575 ?
Si4 Cl42 Si4 65.3(3) 4_575 . ?
C11 N1 C11 106.8(7) 4_575 . ?
C11 N1 C21 111.3(5) 4_575 . ?
C11 N1 C21 111.3(5) . . ?
C11 N1 C31 111.1(5) 4_575 . ?
C11 N1 C31 111.1(5) . . ?
C21 N1 C31 105.3(7) . . ?
N1 C11 C12 116.6(6) . . ?
N1 C11 H11A 108.1 . . ?
C12 C11 H11A 108.1 . . ?
N1 C11 H11B 108.1 . . ?
C12 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 C13 110.1(7) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 114.1(8) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 N1 114.4(8) . . ?
C22 C21 H21A 108.7 . . ?
N1 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
N1 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 108.6(10) . . ?
C21 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C22 C23 C24 114.8(12) . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C31 N1 117.1(8) . . ?
C32 C31 H31A 108.0 . . ?
N1 C31 H31A 108.0 . . ?
C32 C31 H31B 108.0 . . ?
N1 C31 H31B 108.0 . . ?
H31A C31 H31B 107.3 . . ?
C31 C32 C33 107.9(9) . . ?
C31 C32 H32A 110.1 . . ?
C33 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
C33 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C34 C33 C32 111.5(10) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 C1 Si1 Cl11 -100.5(4) 4_575 . . . ?
Si2 C1 Si1 Cl11 -38.6(5) . . . . ?
Si1 C1 Si1 Cl11 21.0(5) 4_575 . . . ?
Si3 C1 Si1 Cl11 -159.5(4) . . . . ?
Si4 C1 Si1 Cl11 140.7(3) 4_575 . . . ?
Si4 C1 Si1 Cl11 82.0(5) . . . . ?
Si2 C1 Si1 Si1 -121.5(4) 4_575 . . 4_575 ?
Si2 C1 Si1 Si1 -59.6(3) . . . 4_575 ?
Si3 C1 Si1 Si1 179.5(6) . . . 4_575 ?
Si4 C1 Si1 Si1 119.8(4) 4_575 . . 4_575 ?
Si4 C1 Si1 Si1 61.1(3) . . . 4_575 ?
Si2 C1 Si1 Cl12 19.7(4) 4_575 . . . ?
Si2 C1 Si1 Cl12 81.6(5) . . . . ?
Si1 C1 Si1 Cl12 141.2(2) 4_575 . . . ?
Si3 C1 Si1 Cl12 -39.3(6) . . . . ?
Si4 C1 Si1 Cl12 -99.1(4) 4_575 . . . ?
Si4 C1 Si1 Cl12 -157.8(3) . . . . ?
Si2 C1 Si1 Si2 61.9(5) . . . 4_575 ?
Si1 C1 Si1 Si2 121.5(4) 4_575 . . 4_575 ?
Si3 C1 Si1 Si2 -59.0(4) . . . 4_575 ?
Si4 C1 Si1 Si2 -118.8(3) 4_575 . . 4_575 ?
Si4 C1 Si1 Si2 -177.5(5) . . . 4_575 ?
Si2 C1 Si1 Cl41 137.4(4) 4_575 . . 4_575 ?
Si2 C1 Si1 Cl41 -160.7(4) . . . 4_575 ?
Si1 C1 Si1 Cl41 -101.1(3) 4_575 . . 4_575 ?
Si3 C1 Si1 Cl41 78.4(5) . . . 4_575 ?
Si4 C1 Si1 Cl41 18.7(3) 4_575 . . 4_575 ?
Si4 C1 Si1 Cl41 -40.0(5) . . . 4_575 ?
Si2 C1 Si1 Si4 118.8(3) 4_575 . . 4_575 ?
Si2 C1 Si1 Si4 -179.3(5) . . . 4_575 ?
Si1 C1 Si1 Si4 -119.8(4) 4_575 . . 4_575 ?
Si3 C1 Si1 Si4 59.8(4) . . . 4_575 ?
Si4 C1 Si1 Si4 -58.7(4) . . . 4_575 ?
Si2 C1 Si2 Cl22 -100.7(3) 4_575 . . . ?
Si1 C1 Si2 Cl22 -162.8(4) . . . . ?
Si1 C1 Si2 Cl22 140.3(4) 4_575 . . . ?
Si3 C1 Si2 Cl22 -42.5(5) . . . . ?
Si3 C1 Si2 Cl22 20.5(3) 4_575 . . . ?
Si4 C1 Si2 Cl22 77.3(6) . . . . ?
Si2 C1 Si2 Cl21 19.6(5) 4_575 . . . ?
Si1 C1 Si2 Cl21 -42.6(5) . . . . ?
Si1 C1 Si2 Cl21 -99.5(4) 4_575 . . . ?
Si3 C1 Si2 Cl21 77.8(5) . . . . ?
Si3 C1 Si2 Cl21 140.7(3) 4_575 . . . ?
Si4 C1 Si2 Cl21 -162.4(4) . . . . ?
Si2 C1 Si2 Cl12 138.6(2) 4_575 . . 4_575 ?
Si1 C1 Si2 Cl12 76.5(4) . . . 4_575 ?
Si1 C1 Si2 Cl12 19.6(4) 4_575 . . 4_575 ?
Si3 C1 Si2 Cl12 -163.2(3) . . . 4_575 ?
Si3 C1 Si2 Cl12 -100.3(4) 4_575 . . 4_575 ?
Si4 C1 Si2 Cl12 -43.4(6) . . . 4_575 ?
Si2 C1 Si2 Si3 -121.2(4) 4_575 . . 4_575 ?
Si1 C1 Si2 Si3 176.7(5) . . . 4_575 ?
Si1 C1 Si2 Si3 119.8(3) 4_575 . . 4_575 ?
Si3 C1 Si2 Si3 -62.9(5) . . . 4_575 ?
Si4 C1 Si2 Si3 56.9(4) . . . 4_575 ?
Si1 C1 Si2 Si2 -62.1(3) . . . 4_575 ?
Si1 C1 Si2 Si2 -119.0(5) 4_575 . . 4_575 ?
Si3 C1 Si2 Si2 58.2(3) . . . 4_575 ?
Si3 C1 Si2 Si2 121.2(4) 4_575 . . 4_575 ?
Si4 C1 Si2 Si2 178.0(7) . . . 4_575 ?
Si2 C1 Si2 Si1 119.0(5) 4_575 . . 4_575 ?
Si1 C1 Si2 Si1 56.9(5) . . . 4_575 ?
Si3 C1 Si2 Si1 177.2(6) . . . 4_575 ?
Si3 C1 Si2 Si1 -119.8(3) 4_575 . . 4_575 ?
Si4 C1 Si2 Si1 -62.9(4) . . . 4_575 ?
Si2 C1 Si3 Cl22 20.6(3) 4_575 . . 4_575 ?
Si2 C1 Si3 Cl22 -39.2(5) . . . 4_575 ?
Si1 C1 Si3 Cl22 81.5(5) . . . 4_575 ?
Si3 C1 Si3 Cl22 -99.0(3) 4_575 . . 4_575 ?
Si4 C1 Si3 Cl22 143.4(4) 4_575 . . 4_575 ?
Si4 C1 Si3 Cl22 -159.9(3) . . . 4_575 ?
Si2 C1 Si3 Si2 -59.9(5) . . . 4_575 ?
Si1 C1 Si3 Si2 60.9(4) . . . 4_575 ?
Si3 C1 Si3 Si2 -119.6(4) 4_575 . . 4_575 ?
Si4 C1 Si3 Si2 122.7(4) 4_575 . . 4_575 ?
Si4 C1 Si3 Si2 179.5(5) . . . 4_575 ?
Si2 C1 Si3 Cl32 -101.4(4) 4_575 . . 4_575 ?
Si2 C1 Si3 Cl32 -161.2(3) . . . 4_575 ?
Si1 C1 Si3 Cl32 -40.5(6) . . . 4_575 ?
Si3 C1 Si3 Cl32 139.0(2) 4_575 . . 4_575 ?
Si4 C1 Si3 Cl32 21.4(3) 4_575 . . 4_575 ?
Si4 C1 Si3 Cl32 78.1(4) . . . 4_575 ?
Si2 C1 Si3 Cl31 137.8(3) 4_575 . . . ?
Si2 C1 Si3 Cl31 78.0(5) . . . . ?
Si1 C1 Si3 Cl31 -161.3(4) . . . . ?
Si3 C1 Si3 Cl31 18.2(4) 4_575 . . . ?
Si4 C1 Si3 Cl31 -99.4(3) 4_575 . . . ?
Si4 C1 Si3 Cl31 -42.7(5) . . . . ?
Si2 C1 Si3 Si4 -122.7(4) 4_575 . . 4_575 ?
Si2 C1 Si3 Si4 177.4(5) . . . 4_575 ?
Si1 C1 Si3 Si4 -61.9(4) . . . 4_575 ?
Si3 C1 Si3 Si4 117.7(4) 4_575 . . 4_575 ?
Si4 C1 Si3 Si4 56.7(4) . . . 4_575 ?
Si2 C1 Si3 Si3 119.6(4) 4_575 . . 4_575 ?
Si2 C1 Si3 Si3 59.7(3) . . . 4_575 ?
Si1 C1 Si3 Si3 -179.5(7) . . . 4_575 ?
Si4 C1 Si3 Si3 -117.7(4) 4_575 . . 4_575 ?
Si4 C1 Si3 Si3 -60.9(3) . . . 4_575 ?
Al2 C1 Al1 Cl11 -38.6(5) . . . . ?
Al3 C1 Al1 Cl11 -159.5(4) . . . . ?
Al4 C1 Al1 Cl11 82.0(5) . . . . ?
Al2 C1 Al1 Cl12 81.6(5) . . . . ?
Al3 C1 Al1 Cl12 -39.3(6) . . . . ?
Al4 C1 Al1 Cl12 -157.8(3) . . . . ?
Al2 C1 Al1 Cl41 -160.7(4) . . . 4_575 ?
Al3 C1 Al1 Cl41 78.4(5) . . . 4_575 ?
Al4 C1 Al1 Cl41 -40.0(5) . . . 4_575 ?
Al1 C1 Al2 Cl22 -162.8(4) . . . . ?
Al3 C1 Al2 Cl22 -42.5(5) . . . . ?
Al4 C1 Al2 Cl22 77.3(6) . . . . ?
Al1 C1 Al2 Cl21 -42.6(5) . . . . ?
Al3 C1 Al2 Cl21 77.8(5) . . . . ?
Al4 C1 Al2 Cl21 -162.4(4) . . . . ?
Al1 C1 Al2 Cl12 76.5(4) . . . 4_575 ?
Al3 C1 Al2 Cl12 -163.2(3) . . . 4_575 ?
Al4 C1 Al2 Cl12 -43.4(6) . . . 4_575 ?
Al2 C1 Al3 Cl22 -39.2(5) . . . 4_575 ?
Al1 C1 Al3 Cl22 81.5(5) . . . 4_575 ?
Al4 C1 Al3 Cl22 -159.9(3) . . . 4_575 ?
Al2 C1 Al3 Cl32 -161.2(3) . . . 4_575 ?
Al1 C1 Al3 Cl32 -40.5(6) . . . 4_575 ?
Al4 C1 Al3 Cl32 78.1(4) . . . 4_575 ?
Al2 C1 Al3 Cl31 78.0(5) . . . . ?
Al1 C1 Al3 Cl31 -161.3(4) . . . . ?
Al4 C1 Al3 Cl31 -42.7(5) . . . . ?
C11 N1 C11 C12 177.1(5) 4_575 . . . ?
C21 N1 C11 C12 -61.2(9) . . . . ?
C31 N1 C11 C12 55.9(9) . . . . ?
N1 C11 C12 C13 176.4(7) . . . . ?
C11 C12 C13 C14 64.6(11) . . . . ?
C11 N1 C21 C22 59.5(5) 4_575 . . . ?
C11 N1 C21 C22 -59.5(5) . . . . ?
C31 N1 C21 C22 180.000(1) . . . . ?
N1 C21 C22 C23 180.000(2) . . . . ?
C21 C22 C23 C24 180.000(2) . . . . ?
C11 N1 C31 C32 -59.3(5) 4_575 . . . ?
C11 N1 C31 C32 59.3(5) . . . . ?
C21 N1 C31 C32 180.000(1) . . . . ?
N1 C31 C32 C33 180.000(1) . . . . ?
C31 C32 C33 C34 180.000(1) . . . . ?

_refine_diff_density_max         1.677
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.114


