# 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_ic20807
_database_code_depnum_ccdc_archive 'CCDC 2120763'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2021-11-23 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         ?
_chemical_formula_sum            'C18 H29 B Cl N'
_chemical_formula_weight         305.68

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'
Cl Cl 0.1484 0.1585 '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                   11.2578(14)
_cell_length_b                   13.1467(15)
_cell_length_c                   12.4351(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.814(12)
_cell_angle_gamma                90
_cell_volume                     1761.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3600
_cell_measurement_theta_min      4.0340
_cell_measurement_theta_max      29.8370

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.211
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_reflns_number            9249
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.099
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4047
_reflns_number_gt                3090
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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)+(0.0974P)²+1.5760P] 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         4047
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1751
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
Cl1 Cl 0.52784(6) 0.57414(5) 0.17535(6) 0.0353(2) Uani 1 1 d . . . . .
N1 N 0.73121(16) 0.66484(14) 0.33703(15) 0.0171(4) Uani 1 1 d . . . . .
B1 B 0.6768(2) 0.5742(2) 0.2866(2) 0.0200(5) Uani 1 1 d . . . . .
C1 C 0.7233(2) 0.45962(17) 0.30698(18) 0.0175(4) Uani 1 1 d . . . . .
C2 C 0.7068(2) 0.40330(18) 0.39809(18) 0.0181(5) Uani 1 1 d . . . . .
C3 C 0.7358(2) 0.29950(18) 0.40778(18) 0.0188(5) Uani 1 1 d . . . . .
H3A H 0.724525 0.262506 0.469728 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7807(2) 0.24893(17) 0.32897(18) 0.0177(5) Uani 1 1 d . . . . .
C5 C 0.7954(2) 0.30513(18) 0.23888(18) 0.0186(5) Uani 1 1 d . . . . .
H5A H 0.827036 0.272303 0.184859 0.022 Uiso 1 1 calc R U . . .
C6 C 0.7653(2) 0.40762(18) 0.22545(18) 0.0192(5) Uani 1 1 d . . . . .
C7 C 0.6529(2) 0.4507(2) 0.4840(2) 0.0266(5) Uani 1 1 d . . . . .
H7A H 0.637277 0.523135 0.467037 0.040 Uiso 1 1 calc R U . . .
H7B H 0.574767 0.416707 0.481768 0.040 Uiso 1 1 calc R U . . .
H7C H 0.711633 0.443130 0.559005 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8091(2) 0.13666(18) 0.3386(2) 0.0243(5) Uani 1 1 d . . . . .
H8A H 0.793494 0.109910 0.406840 0.037 Uiso 1 1 calc R U . . .
H8B H 0.755838 0.101334 0.272820 0.037 Uiso 1 1 calc R U . . .
H8C H 0.896309 0.125743 0.342425 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7778(3) 0.4613(2) 0.1213(2) 0.0300(6) Uani 1 1 d . . . . .
H9A H 0.753604 0.532802 0.123006 0.045 Uiso 1 1 calc R U . . .
H9B H 0.864120 0.457514 0.119487 0.045 Uiso 1 1 calc R U . . .
H9C H 0.723719 0.428436 0.054213 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8683(2) 0.67102(18) 0.40125(19) 0.0209(5) Uani 1 1 d . . . . .
C11 C 0.9186(2) 0.77591(18) 0.3820(2) 0.0235(5) Uani 1 1 d . . . . .
H11A H 1.008609 0.777845 0.421334 0.028 Uiso 1 1 calc R U . . .
H11B H 0.908401 0.784064 0.300720 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8570(3) 0.8658(2) 0.4216(3) 0.0471(8) Uani 1 1 d . . . . .
H12A H 0.855126 0.924645 0.371501 0.057 Uiso 1 1 calc R U . . .
H12B H 0.906363 0.885260 0.498465 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7252(2) 0.8397(2) 0.4217(2) 0.0344(6) Uani 1 1 d . . . . .
H13A H 0.676276 0.903378 0.411762 0.041 Uiso 1 1 calc R U . . .
H13B H 0.728079 0.811420 0.496166 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6565(2) 0.76331(18) 0.33056(19) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.9464(3) 0.5955(2) 0.3573(3) 0.0476(9) Uani 1 1 d . . . . .
H15A H 1.033769 0.602156 0.401017 0.071 Uiso 1 1 calc R U . . .
H15B H 0.917988 0.526134 0.364783 0.071 Uiso 1 1 calc R U . . .
H15C H 0.937644 0.609870 0.278088 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8899(3) 0.6505(3) 0.5273(2) 0.0451(8) Uani 1 1 d . . . . .
H16A H 0.978763 0.654938 0.566476 0.068 Uiso 1 1 calc R U . . .
H16B H 0.844899 0.701126 0.558251 0.068 Uiso 1 1 calc R U . . .
H16C H 0.859654 0.582267 0.537455 0.068 Uiso 1 1 calc R U . . .
C17 C 0.5338(2) 0.7436(2) 0.3576(2) 0.0270(5) Uani 1 1 d . . . . .
H17A H 0.550912 0.711632 0.431735 0.041 Uiso 1 1 calc R U . . .
H17B H 0.490541 0.808323 0.357829 0.041 Uiso 1 1 calc R U . . .
H17C H 0.481516 0.698441 0.300641 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6319(3) 0.8133(2) 0.2153(2) 0.0335(6) Uani 1 1 d . . . . .
H18A H 0.584105 0.875896 0.213362 0.050 Uiso 1 1 calc R U . . .
H18B H 0.711015 0.829512 0.201195 0.050 Uiso 1 1 calc R U . . .
H18C H 0.584641 0.766411 0.157253 0.050 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 B1 1.839(3) . ?
N1 B1 1.402(3) . ?
N1 C10 1.521(3) . ?
N1 C14 1.533(3) . ?
B1 C1 1.591(3) . ?
C1 C2 1.410(3) . ?
C1 C6 1.413(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.508(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.391(3) . ?
C4 C8 1.508(3) . ?
C5 C6 1.388(3) . ?
C6 C9 1.517(3) . ?
C10 C15 1.528(4) . ?
C10 C11 1.535(3) . ?
C10 C16 1.539(4) . ?
C11 C12 1.522(4) . ?
C12 C13 1.524(4) . ?
C13 C14 1.544(3) . ?
C14 C18 1.528(3) . ?
C14 C17 1.536(3) . ?

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
B1 N1 C10 121.74(19) . . ?
B1 N1 C14 122.14(18) . . ?
C10 N1 C14 116.12(17) . . ?
N1 B1 C1 130.7(2) . . ?
N1 B1 Cl1 121.49(18) . . ?
C1 B1 Cl1 107.81(16) . . ?
C2 C1 C6 118.1(2) . . ?
C2 C1 B1 120.8(2) . . ?
C6 C1 B1 120.4(2) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 C7 118.3(2) . . ?
C1 C2 C7 121.7(2) . . ?
C4 C3 C2 121.8(2) . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 C8 120.8(2) . . ?
C3 C4 C8 121.5(2) . . ?
C6 C5 C4 122.1(2) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C9 118.4(2) . . ?
C1 C6 C9 121.3(2) . . ?
N1 C10 C15 112.3(2) . . ?
N1 C10 C11 109.28(18) . . ?
C15 C10 C11 104.6(2) . . ?
N1 C10 C16 111.3(2) . . ?
C15 C10 C16 108.2(3) . . ?
C11 C10 C16 111.1(2) . . ?
C12 C11 C10 115.1(2) . . ?
C11 C12 C13 111.1(2) . . ?
C12 C13 C14 115.3(2) . . ?
C18 C14 N1 111.12(19) . . ?
C18 C14 C17 110.3(2) . . ?
N1 C14 C17 111.15(19) . . ?
C18 C14 C13 109.0(2) . . ?
N1 C14 C13 111.12(18) . . ?
C17 C14 C13 103.88(19) . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_ic20564
_database_code_depnum_ccdc_archive 'CCDC 2120765'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2021-11-23 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         ?
_chemical_formula_sum            'C15 H29 B Cl N Si2'
_chemical_formula_weight         325.83

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'
Cl Cl 0.1484 0.1585 '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                   8.7219(3)
_cell_length_b                   13.0132(4)
_cell_length_c                   17.0764(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.2092(11)
_cell_angle_gamma                90
_cell_volume                     1937.74(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    16482
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      29.94

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.175
_exptl_absorpt_coefficient_mu    0.313
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8280
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17559
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.968
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_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             5643
_reflns_number_gt                4871
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0611P)²+0.6457P] 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         5643
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
B1 B 0.71588(16) 0.63705(11) 0.62782(8) 0.0253(3) Uani 1 1 d . . . . .
Cl1 Cl 0.86339(4) 0.60711(3) 0.55742(2) 0.04147(11) Uani 1 1 d . . . . .
Si1 Si 0.62429(4) 0.66640(3) 0.78208(2) 0.02612(9) Uani 1 1 d . . . . .
Si2 Si 0.89728(4) 0.53127(3) 0.73514(3) 0.03608(11) Uani 1 1 d . . . . .
N1 N 0.74124(12) 0.61348(8) 0.70749(6) 0.0254(2) Uani 1 1 d . . . . .
C1 C 0.57024(14) 0.68612(10) 0.58750(7) 0.0248(2) Uani 1 1 d . . . . .
C2 C 0.43799(15) 0.62613(10) 0.57442(7) 0.0269(2) Uani 1 1 d . . . . .
C3 C 0.30981(16) 0.66951(11) 0.53741(8) 0.0314(3) Uani 1 1 d . . . . .
H3 H 0.221538 0.628160 0.528075 0.038 Uiso 1 1 calc R U . . .
C4 C 0.30756(16) 0.77181(11) 0.51375(8) 0.0323(3) Uani 1 1 d . . . . .
C5 C 0.43911(17) 0.83011(11) 0.52655(8) 0.0314(3) Uani 1 1 d . . . . .
H5 H 0.439485 0.900088 0.510707 0.038 Uiso 1 1 calc R U . . .
C6 C 0.57027(15) 0.78879(10) 0.56193(7) 0.0276(2) Uani 1 1 d . . . . .
C7 C 0.43275(18) 0.51475(11) 0.59959(9) 0.0346(3) Uani 1 1 d . . . . .
H7A H 0.410346 0.510927 0.655511 0.052 Uiso 1 1 calc R U . . .
H7B H 0.532098 0.482354 0.590167 0.052 Uiso 1 1 calc R U . . .
H7C H 0.352393 0.478810 0.569400 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1668(2) 0.81763(15) 0.47444(10) 0.0462(4) Uani 1 1 d . . . . .
H8A H 0.169662 0.892603 0.479693 0.069 Uiso 1 1 calc R U . . .
H8B H 0.074706 0.790915 0.499322 0.069 Uiso 1 1 calc R U . . .
H8C H 0.164517 0.799121 0.418802 0.069 Uiso 1 1 calc R U . . .
C9 C 0.71066(18) 0.85576(11) 0.57387(10) 0.0381(3) Uani 1 1 d . . . . .
H9A H 0.795550 0.827728 0.543832 0.057 Uiso 1 1 calc R U . . .
H9B H 0.739645 0.857200 0.629620 0.057 Uiso 1 1 calc R U . . .
H9C H 0.687702 0.925707 0.555891 0.057 Uiso 1 1 calc R U . . .
C10 C 0.4813(2) 0.76448(13) 0.74865(10) 0.0446(4) Uani 1 1 d . . . . .
H10A H 0.534306 0.820855 0.722459 0.067 Uiso 1 1 calc R U . . .
H10B H 0.427069 0.791348 0.793956 0.067 Uiso 1 1 calc R U . . .
H10C H 0.407514 0.732757 0.711956 0.067 Uiso 1 1 calc R U . . .
C11 C 0.51061(18) 0.56270(12) 0.82863(9) 0.0383(3) Uani 1 1 d . . . . .
H11A H 0.461055 0.520518 0.787848 0.057 Uiso 1 1 calc R U . . .
H11B H 0.432158 0.593451 0.861536 0.057 Uiso 1 1 calc R U . . .
H11C H 0.578819 0.519575 0.860992 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7502(2) 0.73530(16) 0.85405(10) 0.0522(4) Uani 1 1 d . . . . .
H12A H 0.833827 0.689846 0.871346 0.078 Uiso 1 1 calc R U . . .
H12B H 0.690031 0.755714 0.899316 0.078 Uiso 1 1 calc R U . . .
H12C H 0.792967 0.796640 0.829382 0.078 Uiso 1 1 calc R U . . .
C13 C 1.08050(19) 0.60432(18) 0.73222(12) 0.0562(5) Uani 1 1 d . . . . .
H13A H 1.090136 0.636646 0.680720 0.084 Uiso 1 1 calc R U . . .
H13B H 1.166743 0.557306 0.741519 0.084 Uiso 1 1 calc R U . . .
H13C H 1.081090 0.657486 0.772868 0.084 Uiso 1 1 calc R U . . .
C14 C 0.8773(3) 0.4796(2) 0.83664(13) 0.0678(6) Uani 1 1 d . . . . .
H14A H 0.866562 0.536807 0.873450 0.102 Uiso 1 1 calc R U . . .
H14B H 0.968532 0.439329 0.851028 0.102 Uiso 1 1 calc R U . . .
H14C H 0.786234 0.435617 0.838618 0.102 Uiso 1 1 calc R U . . .
C15 C 0.8992(2) 0.41378(14) 0.67204(15) 0.0606(5) Uani 1 1 d . . . . .
H15A H 0.794226 0.397180 0.654813 0.091 Uiso 1 1 calc R U . . .
H15B H 0.942270 0.356038 0.702067 0.091 Uiso 1 1 calc R U . . .
H15C H 0.962170 0.426578 0.626192 0.091 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
B1 N1 1.4076(18) . ?
B1 C1 1.5679(19) . ?
B1 Cl1 1.8214(14) . ?
Si1 N1 1.7865(11) . ?
Si1 C12 1.8609(17) . ?
Si1 C11 1.8626(15) . ?
Si1 C10 1.8653(16) . ?
Si2 N1 1.7868(11) . ?
Si2 C13 1.8610(19) . ?
Si2 C14 1.871(2) . ?
Si2 C15 1.871(2) . ?
C1 C6 1.4056(18) . ?
C1 C2 1.4068(18) . ?
C2 C3 1.3921(19) . ?
C2 C7 1.5128(18) . ?
C3 C4 1.391(2) . ?
C4 C5 1.389(2) . ?
C4 C8 1.510(2) . ?
C5 C6 1.3906(19) . ?
C6 C9 1.5131(19) . ?

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 B1 C1 128.49(11) . . ?
N1 B1 Cl1 119.51(10) . . ?
C1 B1 Cl1 111.98(9) . . ?
N1 Si1 C12 108.59(7) . . ?
N1 Si1 C11 110.00(6) . . ?
C12 Si1 C11 112.28(8) . . ?
N1 Si1 C10 115.70(6) . . ?
C12 Si1 C10 104.70(9) . . ?
C11 Si1 C10 105.54(8) . . ?
N1 Si2 C13 109.68(8) . . ?
N1 Si2 C14 112.00(7) . . ?
C13 Si2 C14 107.78(11) . . ?
N1 Si2 C15 110.69(8) . . ?
C13 Si2 C15 112.57(10) . . ?
C14 Si2 C15 104.01(12) . . ?
B1 N1 Si1 121.65(9) . . ?
B1 N1 Si2 119.28(9) . . ?
Si1 N1 Si2 119.05(6) . . ?
C6 C1 C2 118.93(12) . . ?
C6 C1 B1 121.20(11) . . ?
C2 C1 B1 119.85(11) . . ?
C3 C2 C1 119.67(12) . . ?
C3 C2 C7 119.25(12) . . ?
C1 C2 C7 121.08(12) . . ?
C4 C3 C2 121.74(13) . . ?
C5 C4 C3 118.06(13) . . ?
C5 C4 C8 121.04(14) . . ?
C3 C4 C8 120.89(14) . . ?
C4 C5 C6 121.77(12) . . ?
C5 C6 C1 119.80(12) . . ?
C5 C6 C9 119.46(12) . . ?
C1 C6 C9 120.73(12) . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_ic20708
_database_code_depnum_ccdc_archive 'CCDC 2120764'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2021-11-23 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         ?
_chemical_formula_sum            'C39 H29 Al2 B F55 N O6 Si2'
_chemical_formula_weight         1773.58

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.8299(5)
_cell_length_b                   17.7594(6)
_cell_length_c                   23.7368(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6251.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15210
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.41

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_F_000             3488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    0.294
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7601
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28151
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12829
_reflns_number_gt                10109
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1346P)²+6.0721P] 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 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.6(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12829
_refine_ls_number_parameters     966
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2183
_refine_ls_wR_factor_gt          0.2002
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.104
_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
Si1 Si 0.78393(15) 0.61737(14) 0.91089(8) 0.0382(5) Uani 1 1 d . . . . .
Si2 Si 0.71647(14) 0.67903(12) 1.02993(8) 0.0302(4) Uani 1 1 d . . . . .
B1 B 0.6467(6) 0.6771(5) 0.9132(3) 0.0293(16) Uani 1 1 d . . . . .
N1 N 0.7098(4) 0.6604(3) 0.9562(2) 0.0272(12) Uani 1 1 d . . . . .
C1 C 0.5526(6) 0.7143(5) 0.9150(4) 0.0429(19) Uani 1 1 d . . . . .
H1A H 0.505969 0.675191 0.913904 0.064 Uiso 1 1 calc R U . . .
H1B H 0.545571 0.747760 0.882512 0.064 Uiso 1 1 calc R U . . .
H1C H 0.546468 0.743511 0.949854 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7954(10) 0.5144(6) 0.9180(5) 0.080(4) Uani 1 1 d . . . . .
H2A H 0.748301 0.489476 0.895917 0.120 Uiso 1 1 calc R U . . .
H2B H 0.789231 0.500336 0.957768 0.120 Uiso 1 1 calc R U . . .
H2C H 0.854806 0.498793 0.904236 0.120 Uiso 1 1 calc R U . . .
C3 C 0.8938(6) 0.6648(9) 0.8993(4) 0.070(4) Uani 1 1 d . . . . .
H3A H 0.915665 0.653332 0.861266 0.104 Uiso 1 1 calc R U . . .
H3B H 0.937547 0.646840 0.927106 0.104 Uiso 1 1 calc R U . . .
H3C H 0.886139 0.719376 0.903260 0.104 Uiso 1 1 calc R U . . .
C4 C 0.6165(7) 0.7316(5) 1.0537(3) 0.046(2) Uani 1 1 d . . . . .
H4A H 0.562979 0.699617 1.050304 0.068 Uiso 1 1 calc R U . . .
H4B H 0.608923 0.776642 1.030292 0.068 Uiso 1 1 calc R U . . .
H4C H 0.624503 0.746605 1.093107 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7246(7) 0.5874(6) 1.0672(4) 0.049(2) Uani 1 1 d . . . . .
H5A H 0.778682 0.560576 1.054437 0.074 Uiso 1 1 calc R U . . .
H5B H 0.671081 0.557070 1.058836 0.074 Uiso 1 1 calc R U . . .
H5C H 0.728498 0.596205 1.107840 0.074 Uiso 1 1 calc R U . . .
C6 C 0.8215(8) 0.7344(8) 1.0405(5) 0.068(3) Uani 1 1 d . . . . .
H6A H 0.872355 0.707834 1.023208 0.103 Uiso 1 1 calc R U . . .
H6B H 0.832735 0.740496 1.080963 0.103 Uiso 1 1 calc R U . . .
H6C H 0.814790 0.784053 1.023017 0.103 Uiso 1 1 calc R U . . .
C7 C 0.6890(5) 0.6460(4) 0.8525(3) 0.0264(14) Uani 1 1 d . . . . .
C8 C 0.6562(5) 0.5758(4) 0.8296(3) 0.0318(15) Uani 1 1 d . . . . .
C9 C 0.6789(6) 0.5582(4) 0.7748(3) 0.0368(17) Uani 1 1 d . . . . .
H9 H 0.659773 0.511167 0.759983 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7285(6) 0.6059(5) 0.7402(3) 0.0382(17) Uani 1 1 d . . . . .
C11 C 0.7518(5) 0.6762(4) 0.7613(3) 0.0350(15) Uani 1 1 d . . . . .
H11 H 0.783266 0.710272 0.737543 0.042 Uiso 1 1 calc R U . . .
C12 C 0.7313(5) 0.6983(4) 0.8151(3) 0.0287(14) Uani 1 1 d . . . . .
C13 C 0.5902(9) 0.5281(5) 0.8625(4) 0.056(3) Uani 1 1 d . . . . .
H13A H 0.604171 0.474696 0.856695 0.084 Uiso 1 1 calc R U . . .
H13B H 0.528738 0.538387 0.849370 0.084 Uiso 1 1 calc R U . . .
H13C H 0.594870 0.540198 0.902630 0.084 Uiso 1 1 calc R U . . .
C14 C 0.7538(9) 0.5834(6) 0.6820(4) 0.062(3) Uani 1 1 d . . . . .
H14A H 0.756304 0.628240 0.657926 0.093 Uiso 1 1 calc R U . . .
H14B H 0.708660 0.548321 0.667101 0.093 Uiso 1 1 calc R U . . .
H14C H 0.812962 0.558918 0.682470 0.093 Uiso 1 1 calc R U . . .
C15 C 0.7507(7) 0.7781(4) 0.8344(4) 0.0451(19) Uani 1 1 d . . . . .
H15A H 0.807286 0.795538 0.817560 0.068 Uiso 1 1 calc R U . . .
H15B H 0.755946 0.779077 0.875568 0.068 Uiso 1 1 calc R U . . .
H15C H 0.701339 0.811258 0.822636 0.068 Uiso 1 1 calc R U . . .
Al1 Al 0.24273(13) 0.67999(10) 0.70846(7) 0.0206(4) Uani 1 1 d . . . . .
Al2 Al 0.26120(13) 0.61251(10) 0.56946(7) 0.0206(4) Uani 1 1 d . . . . .
O1 O 0.2424(4) 0.5943(3) 0.74151(19) 0.0344(12) Uani 1 1 d . . . . .
O2 O 0.3321(4) 0.7377(3) 0.7214(2) 0.0366(12) Uani 1 1 d . . . . .
O3 O 0.1437(4) 0.7266(3) 0.7189(3) 0.0416(13) Uani 1 1 d . . . . .
O4 O 0.2653(5) 0.6911(3) 0.5291(2) 0.0513(17) Uani 1 1 d . . . . .
O5 O 0.3610(4) 0.5674(4) 0.5783(3) 0.0479(15) Uani 1 1 d . . . . .
O6 O 0.1761(4) 0.5529(3) 0.5563(2) 0.0376(12) Uani 1 1 d . . . . .
F55 F 0.2459(3) 0.6520(2) 0.63715(14) 0.0242(8) Uani 1 1 d . . . . .
C16 C 0.2351(6) 0.5576(4) 0.7909(3) 0.0374(17) Uani 1 1 d . . . . .
C17 C 0.1353(8) 0.5379(8) 0.8019(4) 0.066(2) Uani 1 1 d . U . . .
C18 C 0.2707(7) 0.6067(6) 0.8404(3) 0.051(2) Uani 1 1 d . . . . .
C19 C 0.2944(10) 0.4850(6) 0.7868(5) 0.066(2) Uani 1 1 d . U . . .
C20 C 0.4179(5) 0.7586(4) 0.7136(3) 0.0293(15) Uani 1 1 d . . . . .
C21 C 0.4421(7) 0.8171(5) 0.7590(4) 0.047(2) Uani 1 1 d . . . . .
C22 C 0.4818(6) 0.6889(5) 0.7185(4) 0.047(2) Uani 1 1 d . . . . .
C23 C 0.4280(6) 0.7940(5) 0.6543(3) 0.0386(18) Uani 1 1 d . . . . .
C24 C 0.0950(5) 0.7909(4) 0.7200(3) 0.0334(16) Uani 1 1 d . . . . .
C25 C 0.1409(9) 0.8502(6) 0.7600(5) 0.064(3) Uani 1 1 d . . . . .
C26 C 0.0002(8) 0.7698(7) 0.7406(6) 0.074(3) Uani 1 1 d . U . . .
C27 C 0.0899(7) 0.8267(6) 0.6607(4) 0.056(2) Uani 1 1 d . . . . .
C28 C 0.2637(6) 0.7298(5) 0.4800(3) 0.0415(16) Uani 1 1 d . U . . .
C29 C 0.3532(8) 0.7252(7) 0.4502(5) 0.063(2) Uani 1 1 d . U . . .
C30 C 0.2500(10) 0.8169(6) 0.4944(5) 0.069(3) Uani 1 1 d . U . . .
C31 C 0.1834(8) 0.7056(8) 0.4421(4) 0.067(3) Uani 1 1 d . U . . .
C32 C 0.4206(5) 0.5131(4) 0.5631(3) 0.0354(17) Uani 1 1 d . . . . .
C33 C 0.3820(8) 0.4633(6) 0.5146(5) 0.063(3) Uani 1 1 d . . . . .
C34 C 0.5072(6) 0.5536(6) 0.5438(5) 0.055(2) Uani 1 1 d . . . . .
C35 C 0.4411(11) 0.4626(7) 0.6138(6) 0.075(4) Uani 1 1 d . . . . .
C36 C 0.0932(5) 0.5202(4) 0.5633(3) 0.0285(15) Uani 1 1 d . . . . .
C37 C 0.0319(6) 0.5753(6) 0.5954(5) 0.052(2) Uani 1 1 d . . . . .
C38 C 0.1041(9) 0.4483(6) 0.5983(5) 0.061(3) Uani 1 1 d . . . . .
C39 C 0.0550(7) 0.4999(6) 0.5051(4) 0.051(2) Uani 1 1 d . . . . .
F1 F 0.0980(5) 0.5087(5) 0.7559(3) 0.088(2) Uani 1 1 d . U . . .
F2 F 0.0906(5) 0.5978(6) 0.8180(3) 0.097(3) Uani 1 1 d . U . . .
F3 F 0.1262(5) 0.4854(5) 0.8420(3) 0.085(2) Uani 1 1 d . U . . .
F4 F 0.2426(5) 0.6784(3) 0.8326(2) 0.0629(16) Uani 1 1 d . . . . .
F5 F 0.2423(5) 0.5844(4) 0.8902(2) 0.0710(18) Uani 1 1 d . . . . .
F6 F 0.3601(5) 0.6099(5) 0.8414(3) 0.0741(18) Uani 1 1 d . . . . .
F7 F 0.3105(8) 0.4558(4) 0.8383(3) 0.110(3) Uani 1 1 d . . . . .
F8 F 0.2548(6) 0.4340(4) 0.7560(3) 0.089(2) Uani 1 1 d . U . . .
F9 F 0.3752(6) 0.5004(5) 0.7672(3) 0.085(2) Uani 1 1 d . U . . .
F10 F 0.4083(5) 0.8847(3) 0.7468(3) 0.0664(17) Uani 1 1 d . . . . .
F11 F 0.4113(4) 0.7966(3) 0.8093(2) 0.0565(15) Uani 1 1 d . . . . .
F12 F 0.5316(4) 0.8268(4) 0.7637(3) 0.0683(17) Uani 1 1 d . . . . .
F13 F 0.4970(4) 0.6726(3) 0.7720(2) 0.0625(16) Uani 1 1 d . . . . .
F14 F 0.5603(4) 0.7003(4) 0.6937(3) 0.0629(16) Uani 1 1 d . . . . .
F15 F 0.4428(5) 0.6309(3) 0.6940(3) 0.0618(15) Uani 1 1 d . . . . .
F16 F 0.5027(4) 0.8352(3) 0.6485(2) 0.0591(15) Uani 1 1 d . . . . .
F17 F 0.4289(4) 0.7404(3) 0.6150(2) 0.0516(13) Uani 1 1 d . . . . .
F18 F 0.3593(4) 0.8391(3) 0.6428(2) 0.0547(14) Uani 1 1 d . . . . .
F19 F 0.1724(8) 0.8178(5) 0.8053(3) 0.116(3) Uani 1 1 d . . . . .
F20 F 0.2079(5) 0.8836(4) 0.7370(4) 0.091(2) Uani 1 1 d . . . . .
F21 F 0.0798(7) 0.9043(4) 0.7754(4) 0.104(3) Uani 1 1 d . . . . .
F22 F 0.0024(7) 0.7592(6) 0.7964(4) 0.119(3) Uani 1 1 d . U . . .
F23 F -0.0586(5) 0.8258(5) 0.7337(4) 0.101(2) Uani 1 1 d . U . . .
F24 F -0.0301(6) 0.7102(5) 0.7160(5) 0.106(3) Uani 1 1 d . U . . .
F25 F 0.0387(7) 0.7855(6) 0.6271(4) 0.108(3) Uani 1 1 d . . . . .
F26 F 0.1706(5) 0.8254(5) 0.6367(3) 0.086(2) Uani 1 1 d . . . . .
F27 F 0.0548(6) 0.8942(4) 0.6602(4) 0.096(3) Uani 1 1 d . . . . .
F28 F 0.3588(5) 0.6542(4) 0.4250(4) 0.087(2) Uani 1 1 d . U . . .
F29 F 0.4206(5) 0.7355(5) 0.4857(4) 0.088(2) Uani 1 1 d . U . . .
F30 F 0.3634(5) 0.7807(6) 0.4123(4) 0.104(3) Uani 1 1 d . . . . .
F31 F 0.3234(7) 0.8411(4) 0.5187(3) 0.095(3) Uani 1 1 d . U . . .
F32 F 0.2323(7) 0.8578(5) 0.4486(3) 0.098(2) Uani 1 1 d . U . . .
F33 F 0.1744(7) 0.8234(6) 0.5267(3) 0.106(3) Uani 1 1 d . . . . .
F34 F 0.1888(6) 0.6289(5) 0.4369(3) 0.093(3) Uani 1 1 d . . . . .
F35 F 0.1061(5) 0.7222(6) 0.4636(5) 0.109(3) Uani 1 1 d . U . . .
F36 F 0.2014(7) 0.7272(6) 0.3877(3) 0.101(2) Uani 1 1 d . U . . .
F37 F 0.3224(6) 0.4140(4) 0.5340(4) 0.093(3) Uani 1 1 d . . . . .
F38 F 0.3353(5) 0.5076(4) 0.4778(3) 0.075(2) Uani 1 1 d . . . . .
F39 F 0.4451(5) 0.4257(4) 0.4879(4) 0.087(2) Uani 1 1 d . . . . .
F40 F 0.4969(5) 0.5784(4) 0.4917(3) 0.078(2) Uani 1 1 d . . . . .
F41 F 0.5772(4) 0.5044(5) 0.5414(4) 0.089(2) Uani 1 1 d . . . . .
F42 F 0.5305(4) 0.6076(4) 0.5772(3) 0.078(2) Uani 1 1 d . . . . .
F43 F 0.4808(9) 0.3993(4) 0.5986(4) 0.127(4) Uani 1 1 d . . . . .
F44 F 0.4968(6) 0.4970(4) 0.6499(3) 0.091(2) Uani 1 1 d . . . . .
F45 F 0.3652(8) 0.4460(6) 0.6419(4) 0.126(4) Uani 1 1 d . . . . .
F46 F 0.0421(4) 0.6437(3) 0.5744(3) 0.0714(18) Uani 1 1 d . . . . .
F47 F -0.0544(4) 0.5565(5) 0.5908(4) 0.085(2) Uani 1 1 d . . . . .
F48 F 0.0544(4) 0.5775(4) 0.6506(2) 0.0713(19) Uani 1 1 d . . . . .
F49 F 0.0260(6) 0.4242(4) 0.6200(3) 0.084(2) Uani 1 1 d . . . . .
F50 F 0.1611(6) 0.4579(4) 0.6409(3) 0.082(2) Uani 1 1 d . . . . .
F51 F 0.1371(6) 0.3916(3) 0.5655(3) 0.082(2) Uani 1 1 d . . . . .
F52 F 0.1157(4) 0.4727(4) 0.4716(2) 0.0681(18) Uani 1 1 d . . . . .
F53 F 0.0198(5) 0.5639(4) 0.4809(3) 0.0740(19) Uani 1 1 d . . . . .
F54 F -0.0113(4) 0.4496(4) 0.5088(3) 0.0701(18) Uani 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
Si1 N1 1.717(6) . ?
Si1 C2 1.844(11) . ?
Si1 C3 1.855(12) . ?
Si1 C7 2.040(7) . ?
Si1 B1 2.296(9) . ?
Si2 N1 1.783(6) . ?
Si2 C4 1.840(9) . ?
Si2 C5 1.855(9) . ?
Si2 C6 1.859(10) . ?
B1 N1 1.417(10) . ?
B1 C1 1.544(11) . ?
B1 C7 1.666(10) . ?
C7 C12 1.432(10) . ?
C7 C8 1.445(10) . ?
C8 C9 1.379(11) . ?
C8 C13 1.512(12) . ?
C9 C10 1.390(12) . ?
C10 C11 1.390(12) . ?
C10 C14 1.486(11) . ?
C11 C12 1.369(10) . ?
C12 C15 1.517(10) . ?
Al1 O2 1.703(5) . ?
Al1 O3 1.705(6) . ?
Al1 O1 1.713(5) . ?
Al1 F55 1.765(4) . ?
Al2 O6 1.676(5) . ?
Al2 O4 1.694(5) . ?
Al2 O5 1.696(6) . ?
Al2 F55 1.767(4) . ?
O1 C16 1.345(8) . ?
O2 C20 1.339(9) . ?
O3 C24 1.351(9) . ?
O4 C28 1.354(9) . ?
O5 C32 1.357(9) . ?
O6 C36 1.370(9) . ?
C16 C17 1.544(14) . ?
C16 C18 1.555(12) . ?
C16 C19 1.564(14) . ?
C17 F2 1.312(16) . ?
C17 F1 1.329(13) . ?
C17 F3 1.340(12) . ?
C18 F5 1.317(10) . ?
C18 F6 1.327(12) . ?
C18 F4 1.352(12) . ?
C19 F8 1.304(14) . ?
C19 F9 1.313(15) . ?
C19 F7 1.348(12) . ?
C20 C21 1.540(11) . ?
C20 C23 1.551(11) . ?
C20 C22 1.563(11) . ?
C21 F11 1.328(11) . ?
C21 F10 1.332(11) . ?
C21 F12 1.342(11) . ?
C22 F15 1.316(11) . ?
C22 F14 1.319(11) . ?
C22 F13 1.321(11) . ?
C23 F18 1.326(10) . ?
C23 F17 1.333(10) . ?
C23 F16 1.334(10) . ?
C24 C26 1.534(14) . ?
C24 C27 1.548(13) . ?
C24 C25 1.572(13) . ?
C25 F20 1.280(14) . ?
C25 F19 1.306(15) . ?
C25 F21 1.370(13) . ?
C26 F24 1.289(16) . ?
C26 F23 1.333(14) . ?
C26 F22 1.339(17) . ?
C27 F27 1.308(13) . ?
C27 F25 1.321(13) . ?
C27 F26 1.326(13) . ?
C28 C29 1.506(14) . ?
C28 C31 1.553(13) . ?
C28 C30 1.597(14) . ?
C29 F29 1.320(13) . ?
C29 F30 1.342(13) . ?
C29 F28 1.399(14) . ?
C30 F31 1.304(16) . ?
C30 F32 1.335(13) . ?
C30 F33 1.363(16) . ?
C31 F35 1.289(16) . ?
C31 F34 1.368(16) . ?
C31 F36 1.372(13) . ?
C32 C35 1.531(14) . ?
C32 C34 1.541(12) . ?
C32 C33 1.560(13) . ?
C33 F39 1.314(12) . ?
C33 F37 1.326(14) . ?
C33 F38 1.366(14) . ?
C34 F42 1.291(13) . ?
C34 F40 1.321(13) . ?
C34 F41 1.358(12) . ?
C35 F43 1.319(15) . ?
C35 F44 1.338(16) . ?
C35 F45 1.340(17) . ?
C36 C38 1.531(12) . ?
C36 C39 1.536(11) . ?
C36 C37 1.537(12) . ?
C37 F46 1.322(12) . ?
C37 F47 1.328(11) . ?
C37 F48 1.355(12) . ?
C38 F50 1.328(13) . ?
C38 F49 1.339(14) . ?
C38 F51 1.363(14) . ?
C39 F52 1.295(12) . ?
C39 F54 1.331(11) . ?
C39 F53 1.376(13) . ?

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 C2 116.3(5) . . ?
N1 Si1 C3 116.9(5) . . ?
C2 Si1 C3 112.5(7) . . ?
N1 Si1 C7 82.7(3) . . ?
C2 Si1 C7 111.9(5) . . ?
C3 Si1 C7 113.1(4) . . ?
N1 Si1 B1 38.0(3) . . ?
C2 Si1 B1 122.5(6) . . ?
C3 Si1 B1 124.9(5) . . ?
C7 Si1 B1 44.7(3) . . ?
N1 Si2 C4 110.5(4) . . ?
N1 Si2 C5 107.9(4) . . ?
C4 Si2 C5 110.6(4) . . ?
N1 Si2 C6 106.1(4) . . ?
C4 Si2 C6 111.4(5) . . ?
C5 Si2 C6 110.2(6) . . ?
N1 B1 C1 131.8(7) . . ?
N1 B1 C7 107.7(6) . . ?
C1 B1 C7 120.4(6) . . ?
N1 B1 Si1 48.3(3) . . ?
C1 B1 Si1 177.8(6) . . ?
C7 B1 Si1 59.5(3) . . ?
B1 N1 Si1 93.7(4) . . ?
B1 N1 Si2 134.8(5) . . ?
Si1 N1 Si2 131.5(4) . . ?
C12 C7 C8 118.3(6) . . ?
C12 C7 B1 119.2(6) . . ?
C8 C7 B1 119.1(6) . . ?
C12 C7 Si1 106.3(5) . . ?
C8 C7 Si1 105.9(5) . . ?
B1 C7 Si1 75.8(4) . . ?
C9 C8 C7 118.0(7) . . ?
C9 C8 C13 121.2(7) . . ?
C7 C8 C13 120.4(7) . . ?
C8 C9 C10 123.3(7) . . ?
C9 C10 C11 117.7(7) . . ?
C9 C10 C14 121.3(8) . . ?
C11 C10 C14 121.0(8) . . ?
C12 C11 C10 122.7(7) . . ?
C11 C12 C7 119.3(6) . . ?
C11 C12 C15 120.6(7) . . ?
C7 C12 C15 120.1(7) . . ?
O2 Al1 O3 110.7(3) . . ?
O2 Al1 O1 117.0(3) . . ?
O3 Al1 O1 111.3(3) . . ?
O2 Al1 F55 108.7(2) . . ?
O3 Al1 F55 107.4(3) . . ?
O1 Al1 F55 100.9(2) . . ?
O6 Al2 O4 116.2(3) . . ?
O6 Al2 O5 112.5(3) . . ?
O4 Al2 O5 115.3(4) . . ?
O6 Al2 F55 108.9(2) . . ?
O4 Al2 F55 101.1(2) . . ?
O5 Al2 F55 100.7(3) . . ?
C16 O1 Al1 146.1(5) . . ?
C20 O2 Al1 152.0(5) . . ?
C24 O3 Al1 151.0(6) . . ?
C28 O4 Al2 154.8(6) . . ?
C32 O5 Al2 150.6(6) . . ?
C36 O6 Al2 157.0(5) . . ?
Al1 F55 Al2 170.8(3) . . ?
O1 C16 C17 109.6(7) . . ?
O1 C16 C18 111.0(6) . . ?
C17 C16 C18 109.0(8) . . ?
O1 C16 C19 107.5(7) . . ?
C17 C16 C19 111.3(9) . . ?
C18 C16 C19 108.6(8) . . ?
F2 C17 F1 110.3(11) . . ?
F2 C17 F3 107.8(9) . . ?
F1 C17 F3 105.8(9) . . ?
F2 C17 C16 110.5(9) . . ?
F1 C17 C16 110.4(9) . . ?
F3 C17 C16 112.0(10) . . ?
F5 C18 F6 108.4(8) . . ?
F5 C18 F4 107.9(8) . . ?
F6 C18 F4 105.6(9) . . ?
F5 C18 C16 113.7(8) . . ?
F6 C18 C16 112.1(8) . . ?
F4 C18 C16 108.7(7) . . ?
F8 C19 F9 110.9(10) . . ?
F8 C19 F7 108.8(9) . . ?
F9 C19 F7 103.9(11) . . ?
F8 C19 C16 110.7(10) . . ?
F9 C19 C16 111.2(8) . . ?
F7 C19 C16 111.1(9) . . ?
O2 C20 C21 108.3(7) . . ?
O2 C20 C23 109.2(6) . . ?
C21 C20 C23 109.9(6) . . ?
O2 C20 C22 110.2(6) . . ?
C21 C20 C22 110.0(6) . . ?
C23 C20 C22 109.2(7) . . ?
F11 C21 F10 108.2(8) . . ?
F11 C21 F12 107.5(7) . . ?
F10 C21 F12 106.0(7) . . ?
F11 C21 C20 111.3(7) . . ?
F10 C21 C20 111.6(7) . . ?
F12 C21 C20 111.9(8) . . ?
F15 C22 F14 108.1(8) . . ?
F15 C22 F13 109.2(8) . . ?
F14 C22 F13 108.2(8) . . ?
F15 C22 C20 108.7(7) . . ?
F14 C22 C20 112.3(7) . . ?
F13 C22 C20 110.3(7) . . ?
F18 C23 F17 107.2(7) . . ?
F18 C23 F16 106.6(7) . . ?
F17 C23 F16 108.2(7) . . ?
F18 C23 C20 110.9(7) . . ?
F17 C23 C20 110.3(7) . . ?
F16 C23 C20 113.3(7) . . ?
O3 C24 C26 106.9(7) . . ?
O3 C24 C27 110.7(7) . . ?
C26 C24 C27 110.2(8) . . ?
O3 C24 C25 110.3(7) . . ?
C26 C24 C25 111.6(9) . . ?
C27 C24 C25 107.1(8) . . ?
F20 C25 F19 106.1(12) . . ?
F20 C25 F21 107.6(9) . . ?
F19 C25 F21 109.0(9) . . ?
F20 C25 C24 113.0(8) . . ?
F19 C25 C24 110.8(9) . . ?
F21 C25 C24 110.2(10) . . ?
F24 C26 F23 109.2(12) . . ?
F24 C26 F22 110.0(11) . . ?
F23 C26 F22 104.1(11) . . ?
F24 C26 C24 112.1(10) . . ?
F23 C26 C24 112.2(9) . . ?
F22 C26 C24 109.0(12) . . ?
F27 C27 F25 105.9(9) . . ?
F27 C27 F26 111.7(10) . . ?
F25 C27 F26 104.6(10) . . ?
F27 C27 C24 113.8(9) . . ?
F25 C27 C24 110.4(9) . . ?
F26 C27 C24 109.9(8) . . ?
O4 C28 C29 111.2(8) . . ?
O4 C28 C31 111.9(7) . . ?
C29 C28 C31 112.9(8) . . ?
O4 C28 C30 108.0(7) . . ?
C29 C28 C30 105.3(9) . . ?
C31 C28 C30 107.2(9) . . ?
F29 C29 F30 103.9(10) . . ?
F29 C29 F28 110.7(9) . . ?
F30 C29 F28 111.6(10) . . ?
F29 C29 C28 111.1(9) . . ?
F30 C29 C28 112.0(9) . . ?
F28 C29 C28 107.5(9) . . ?
F31 C30 F32 110.2(10) . . ?
F31 C30 F33 114.2(10) . . ?
F32 C30 F33 104.5(11) . . ?
F31 C30 C28 108.0(10) . . ?
F32 C30 C28 112.2(9) . . ?
F33 C30 C28 107.8(9) . . ?
F35 C31 F34 108.4(10) . . ?
F35 C31 F36 118.7(11) . . ?
F34 C31 F36 100.6(10) . . ?
F35 C31 C28 112.9(10) . . ?
F34 C31 C28 106.4(9) . . ?
F36 C31 C28 108.5(9) . . ?
O5 C32 C35 109.7(8) . . ?
O5 C32 C34 106.9(7) . . ?
C35 C32 C34 110.0(9) . . ?
O5 C32 C33 111.1(7) . . ?
C35 C32 C33 108.6(8) . . ?
C34 C32 C33 110.6(8) . . ?
F39 C33 F37 107.8(9) . . ?
F39 C33 F38 110.2(10) . . ?
F37 C33 F38 105.3(10) . . ?
F39 C33 C32 112.6(9) . . ?
F37 C33 C32 111.3(9) . . ?
F38 C33 C32 109.4(8) . . ?
F42 C34 F40 110.9(10) . . ?
F42 C34 F41 107.4(9) . . ?
F40 C34 F41 105.3(8) . . ?
F42 C34 C32 112.7(8) . . ?
F40 C34 C32 109.7(8) . . ?
F41 C34 C32 110.4(8) . . ?
F43 C35 F44 106.8(12) . . ?
F43 C35 F45 108.9(12) . . ?
F44 C35 F45 107.5(12) . . ?
F43 C35 C32 111.9(11) . . ?
F44 C35 C32 110.9(9) . . ?
F45 C35 C32 110.7(11) . . ?
O6 C36 C38 109.0(7) . . ?
O6 C36 C39 108.8(6) . . ?
C38 C36 C39 109.3(7) . . ?
O6 C36 C37 108.7(6) . . ?
C38 C36 C37 109.0(8) . . ?
C39 C36 C37 112.1(8) . . ?
F46 C37 F47 108.1(9) . . ?
F46 C37 F48 108.1(8) . . ?
F47 C37 F48 108.9(9) . . ?
F46 C37 C36 109.3(8) . . ?
F47 C37 C36 111.7(8) . . ?
F48 C37 C36 110.6(8) . . ?
F50 C38 F49 107.3(9) . . ?
F50 C38 F51 107.5(10) . . ?
F49 C38 F51 107.1(9) . . ?
F50 C38 C36 111.9(8) . . ?
F49 C38 C36 112.6(9) . . ?
F51 C38 C36 110.2(8) . . ?
F52 C39 F54 107.7(8) . . ?
F52 C39 F53 108.4(8) . . ?
F54 C39 F53 107.5(8) . . ?
F52 C39 C36 112.5(8) . . ?
F54 C39 C36 111.8(7) . . ?
F53 C39 C36 108.7(8) . . ?

_refine_diff_density_max         1.029
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.109

