# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2504504'
loop_
_audit_author_name
_audit_author_address
'Qing Ye'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.6i (K.Radacki, 2005-25)'
_audit_creation_date             2025-09-24
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C27 H57 B11 N2 Si2'
_chemical_formula_sum            'C27 H57 B11 N2 Si2'
_chemical_formula_weight         584.83
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   11.3302(3)
_cell_length_b                   11.9721(2)
_cell_length_c                   28.1532(6)
_cell_angle_alpha                91.080(2)
_cell_angle_beta                 91.634(2)
_cell_angle_gamma                101.979(2)
_cell_volume                     3733.00(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14527
_cell_measurement_theta_min      3.9370
_cell_measurement_theta_max      71.1760

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.1574
0 0 0 0.0953
0 0 0 0.0878
-1 0 -1 0.1658
0 0 1 0.0886
0 0 -1 0.0980
-1 0 0 0.1654
1 0 0 0.0624
-1 0 -1 0.1643
1 0 -1 0.0748
-1 0 1 0.1667
-1 0 0 0.1641
0 0 1 0.0689
0 0 -1 0.0935
1 0 -1 0.0967
-1 0 1 0.1583
-1 0 1 0.1513
1 0 -1 0.1039
-1 0 0 0.1539
1 0 0 0.1119
0 0 1 0.0935
0 0 -1 0.0778

_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.858
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     44.00 124.00   0.50    0.12    --   77.08  15.00-180.00  160
  2  ω     39.00 106.00   0.50    0.12    --   58.58  15.00  30.00  134
  3  ω     44.00 124.00   0.50    0.12    --   77.08  15.00  90.00  160
  4  ω     39.00 106.00   0.50    0.12    --   58.58  15.00  90.00  134
  5  ω     32.00  93.00   0.50    0.12    --   77.08-112.00  30.00  122
  6  ω     20.00  84.00   0.50    0.12    --   58.58-126.00  60.00  128
  7  ω     32.00  93.00   0.50    0.12    --   77.08-112.00  60.00  122
  8  ω     32.00  93.00   0.50    0.12    --   77.08-112.00   0.00  122
  9  ω     32.00  93.00   0.50    0.12    --   77.08-112.00-120.00  122
 10  ω     20.00  84.00   0.50    0.12    --   58.58-126.00-120.00  128
 11  ω   -107.00 -31.00   0.50    0.12    --  -60.24 -15.00 150.00  152
 12  ω   -107.00 -31.00   0.50    0.12    --  -60.24 -15.00 150.00  152
 13  ω   -122.00 -42.00   0.50    0.12    --  -75.17 -15.00 150.00  160
 14  ω   -122.00 -42.00   0.50    0.12    --  -75.17 -15.00-120.00  160
 15  ω   -122.00 -42.00   0.50    0.12    --  -75.17 -15.00-120.00  160
 16  ω    -85.00 -15.00   0.50    0.12    --  -60.24 126.00-120.00  140
 17  ω    -95.00 -25.00   0.50    0.12    --  -69.82 126.00 -60.00  140
 18  ω    -92.00 -30.00   0.50    0.12    --  -75.17 112.00-120.00  124
 19  ω    -95.00 -25.00   0.50    0.12    --  -69.82 126.00  30.00  140
 20  ω    -95.00 -25.00   0.50    0.12    --  -69.82 126.00  90.00  140
 21  ω    -92.00 -30.00   0.50    0.12    --  -75.17 112.00  90.00  124
 22  ω     58.00  83.00   0.50    0.05    --   58.58-125.00 -60.00   50
 23  ω     58.00  83.00   0.50    0.05    --   58.58-125.00 -60.00   50
 24  ω     39.00 106.00   0.50    0.05    --   58.58  15.00 -30.00  134
 25  ω     39.00 106.00   0.50    0.05    --   58.58  15.00 150.00  134
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0518609000
_diffrn_orient_matrix_UB_12      0.0568245000
_diffrn_orient_matrix_UB_13      0.0418780000
_diffrn_orient_matrix_UB_21      0.0302184000
_diffrn_orient_matrix_UB_22      0.1158081000
_diffrn_orient_matrix_UB_23      -0.0246362000
_diffrn_orient_matrix_UB_31      -0.1254538000
_diffrn_orient_matrix_UB_32      -0.0259674000
_diffrn_orient_matrix_UB_33      -0.0252587000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            20426
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.142
_diffrn_reflns_theta_max         71.559
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             20426
_reflns_number_gt                18418
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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       
;
 CrysAlisPro system (CCD 44.119a 64-bit (release 12-08-2025))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_twin_special_details            
;
 
 Component 2 rotated by -179.9952° 
 around [0.00 -0.00 1.00] (reciprocal) or [0.08 0.06 0.99] (direct)
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4882 17731 33189 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5118 17708 33189 nmt -1.0000 0.0001 -0.0001 -0.0001 -1.0001 -0.0000 0.1688
0.1184 1.0000

_twin_formation_mechanism        gt
_twin_dimensionality             triperiodic
_twin_morphology                 polysynthetic

_refine_special_details          
;
 Refined as a 2-component twin. The BASF parameter was refined to 51%.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0495P)²+1.5278P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20426
_refine_ls_number_parameters     788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.043
_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_
_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_1 Si 0.76209(5) 0.51206(4) 0.10545(2) 0.02000(12) Uani 1 1 d . . . . .
N1_1 N 0.72202(16) 0.36725(14) 0.10418(6) 0.0238(4) Uani 1 1 d . . . . .
C1_1 C 0.71392(18) 0.14536(16) 0.10231(7) 0.0195(4) Uani 1 1 d . . . . .
B1_1 B 0.7806(2) -0.0474(2) 0.13823(9) 0.0280(5) Uani 1 1 d . . . . .
H1_1 H 0.789520 -0.103051 0.169092 0.034 Uiso 1 1 calc R U . . .
Si2_1 Si 0.74358(6) 0.21010(5) -0.00613(2) 0.02843(14) Uani 1 1 d . . . . .
N2_1 N 0.46189(15) 0.26545(13) 0.16083(6) 0.0191(3) Uani 1 1 d . . . . .
C2_1 C 0.75577(19) 0.11475(17) 0.04738(7) 0.0222(4) Uani 1 1 d . . . . .
B2_1 B 0.9094(2) 0.0409(2) 0.11320(10) 0.0305(6) Uani 1 1 d . . . . .
H2_1 H 1.003362 0.043921 0.127478 0.037 Uiso 1 1 calc R U . . .
C3_1 C 0.7100(2) 0.5753(2) 0.15997(8) 0.0323(5) Uani 1 1 d . . . . .
H3A_1 H 0.732910 0.658786 0.159113 0.048 Uiso 1 1 calc R U . . .
H3B_1 H 0.747776 0.548585 0.188122 0.048 Uiso 1 1 calc R U . . .
H3C_1 H 0.622072 0.551815 0.161344 0.048 Uiso 1 1 calc R U . . .
B3_1 B 0.8252(3) -0.0806(2) 0.08060(10) 0.0334(6) Uani 1 1 d . . . . .
H3_1 H 0.863454 -0.158038 0.073353 0.040 Uiso 1 1 calc R U . . .
C4_1 C 0.8751(2) 0.3314(2) -0.00340(8) 0.0341(5) Uani 1 1 d . . . . .
H4A_1 H 0.949661 0.302379 -0.004832 0.051 Uiso 1 1 calc R U . . .
H4B_1 H 0.875217 0.375085 0.026412 0.051 Uiso 1 1 calc R U . . .
H4C_1 H 0.869947 0.381103 -0.030327 0.051 Uiso 1 1 calc R U . . .
B4_1 B 0.6682(2) -0.0912(2) 0.09200(9) 0.0278(5) Uani 1 1 d . . . . .
H4_1 H 0.602696 -0.175227 0.092254 0.033 Uiso 1 1 calc R U . . .
C5_1 C 0.54345(19) 0.24740(17) 0.14076(7) 0.0212(4) Uani 1 1 d . . . . .
B5_1 B 0.7293(3) -0.0309(2) 0.03865(10) 0.0306(6) Uani 1 1 d . . . . .
H5_1 H 0.703937 -0.075248 0.003324 0.037 Uiso 1 1 calc R U . . .
C6_1 C 0.36596(18) 0.29429(16) 0.18563(7) 0.0187(4) Uani 1 1 d . . . . .
B6_1 B 0.6577(2) 0.0228(2) 0.13151(8) 0.0227(5) Uani 1 1 d . . . . .
H6_1 H 0.584628 0.014639 0.157981 0.027 Uiso 1 1 calc R U . . .
C7_1 C 0.27934(18) 0.33980(16) 0.15952(7) 0.0187(4) Uani 1 1 d . . . . .
B7_1 B 0.8772(2) 0.0504(2) 0.05143(10) 0.0300(6) Uani 1 1 d . . . . .
H7_1 H 0.949421 0.060091 0.024560 0.036 Uiso 1 1 calc R U . . .
C8_1 C 0.18714(18) 0.36934(16) 0.18563(7) 0.0214(4) Uani 1 1 d . . . . .
H8_1 H 0.127061 0.400083 0.169308 0.026 Uiso 1 1 calc R U . . .
B8_1 B 0.8650(2) 0.1638(2) 0.09116(8) 0.0232(5) Uani 1 1 d . . . . .
H8A_1 H 0.928195 0.249208 0.090586 0.028 Uiso 1 1 calc R U . . .
C9_1 C 0.17908(18) 0.35587(16) 0.23448(7) 0.0210(4) Uani 1 1 d . . . . .
B9_1 B 0.8053(2) 0.1036(2) 0.14480(9) 0.0240(5) Uani 1 1 d . . . . .
H9_1 H 0.829681 0.148650 0.180051 0.029 Uiso 1 1 calc R U . . .
C10_1 C 0.26685(19) 0.30921(16) 0.25799(7) 0.0219(4) Uani 1 1 d . . . . .
H10_1 H 0.261210 0.298842 0.291282 0.026 Uiso 1 1 calc R U . . .
B10_1 B 0.6266(2) 0.0339(2) 0.06998(8) 0.0241(5) Uani 1 1 d . . . . .
H10A_1 H 0.533669 0.034420 0.055438 0.029 Uiso 1 1 calc R U . . .
C11_1 C 0.36223(18) 0.27712(16) 0.23506(7) 0.0196(4) Uani 1 1 d . . . . .
B11_1 B 0.6699(2) 0.26207(19) 0.11266(8) 0.0195(5) Uani 1 1 d . . . . .
C12_1 C 0.6995(2) 0.56939(18) 0.05101(8) 0.0281(5) Uani 1 1 d . . . . .
H12A_1 H 0.726338 0.534439 0.022632 0.042 Uiso 1 1 calc R U . . .
H12B_1 H 0.728171 0.652421 0.050614 0.042 Uiso 1 1 calc R U . . .
H12C_1 H 0.611064 0.551341 0.051283 0.042 Uiso 1 1 calc R U . . .
C13_1 C 0.93001(19) 0.56010(19) 0.10577(8) 0.0290(5) Uani 1 1 d . . . . .
H13A_1 H 0.961367 0.528795 0.077497 0.044 Uiso 1 1 calc R U . . .
H13B_1 H 0.965378 0.532971 0.134380 0.044 Uiso 1 1 calc R U . . .
H13C_1 H 0.951299 0.643718 0.105595 0.044 Uiso 1 1 calc R U . . .
C14_1 C 0.5981(2) 0.2581(2) -0.00741(8) 0.0358(5) Uani 1 1 d . . . . .
H14A_1 H 0.590371 0.299142 -0.036762 0.054 Uiso 1 1 calc R U . . .
H14B_1 H 0.595836 0.309067 0.020059 0.054 Uiso 1 1 calc R U . . .
H14C_1 H 0.531341 0.191632 -0.006209 0.054 Uiso 1 1 calc R U . . .
C15_1 C 0.7521(3) 0.1223(2) -0.06091(8) 0.0474(7) Uani 1 1 d . . . . .
H15A_1 H 0.755777 0.170533 -0.088786 0.071 Uiso 1 1 calc R U . . .
H15B_1 H 0.680466 0.060344 -0.063897 0.071 Uiso 1 1 calc R U . . .
H15C_1 H 0.824700 0.089869 -0.058806 0.071 Uiso 1 1 calc R U . . .
C16_1 C 0.28260(18) 0.35534(17) 0.10516(7) 0.0210(4) Uani 1 1 d . . . . .
C17_1 C 0.39988(18) 0.43568(18) 0.09077(7) 0.0228(4) Uani 1 1 d . . . . .
H17A_1 H 0.397244 0.446544 0.056369 0.034 Uiso 1 1 calc R U . . .
H17B_1 H 0.469081 0.401979 0.099369 0.034 Uiso 1 1 calc R U . . .
H17C_1 H 0.407962 0.509658 0.107403 0.034 Uiso 1 1 calc R U . . .
C18_1 C 0.0788(2) 0.39050(18) 0.26317(8) 0.0264(5) Uani 1 1 d . . . . .
C19_1 C -0.0108(2) 0.4396(2) 0.23213(9) 0.0400(6) Uani 1 1 d . . . . .
H19A_1 H 0.032518 0.506814 0.215862 0.060 Uiso 1 1 calc R U . . .
H19B_1 H -0.071837 0.461773 0.252210 0.060 Uiso 1 1 calc R U . . .
H19C_1 H -0.050335 0.381704 0.208515 0.060 Uiso 1 1 calc R U . . .
C20_1 C 0.45619(19) 0.22569(17) 0.26304(7) 0.0223(4) Uani 1 1 d . . . . .
C21_1 C 0.4511(2) 0.10214(17) 0.24485(7) 0.0254(5) Uani 1 1 d . . . . .
H21A_1 H 0.461923 0.101867 0.210437 0.038 Uiso 1 1 calc R U . . .
H21B_1 H 0.372606 0.054315 0.251856 0.038 Uiso 1 1 calc R U . . .
H21C_1 H 0.515495 0.071893 0.260712 0.038 Uiso 1 1 calc R U . . .
C22_1 C 0.2663(2) 0.23796(18) 0.07923(7) 0.0280(5) Uani 1 1 d . . . . .
H22A_1 H 0.265336 0.248500 0.044796 0.042 Uiso 1 1 calc R U . . .
H22B_1 H 0.189952 0.189186 0.088110 0.042 Uiso 1 1 calc R U . . .
H22C_1 H 0.333371 0.201761 0.088339 0.042 Uiso 1 1 calc R U . . .
C23_1 C 0.17896(19) 0.4102(2) 0.08735(7) 0.0285(5) Uani 1 1 d . . . . .
H23A_1 H 0.181840 0.417148 0.052751 0.043 Uiso 1 1 calc R U . . .
H23B_1 H 0.187342 0.486110 0.102292 0.043 Uiso 1 1 calc R U . . .
H23C_1 H 0.101595 0.362184 0.095629 0.043 Uiso 1 1 calc R U . . .
C24_1 C 0.0079(2) 0.2855(2) 0.28787(10) 0.0451(7) Uani 1 1 d . . . . .
H24A_1 H -0.029619 0.227682 0.263856 0.068 Uiso 1 1 calc R U . . .
H24B_1 H -0.054981 0.307914 0.306853 0.068 Uiso 1 1 calc R U . . .
H24C_1 H 0.062888 0.253856 0.308659 0.068 Uiso 1 1 calc R U . . .
C25_1 C 0.1356(2) 0.4821(2) 0.30088(9) 0.0396(6) Uani 1 1 d . . . . .
H25A_1 H 0.180972 0.549191 0.285154 0.059 Uiso 1 1 calc R U . . .
H25B_1 H 0.190186 0.451295 0.322168 0.059 Uiso 1 1 calc R U . . .
H25C_1 H 0.071653 0.504246 0.319344 0.059 Uiso 1 1 calc R U . . .
C26_1 C 0.4297(2) 0.21842(19) 0.31629(7) 0.0305(5) Uani 1 1 d . . . . .
H26A_1 H 0.350161 0.169398 0.320490 0.046 Uiso 1 1 calc R U . . .
H26B_1 H 0.430657 0.295078 0.329334 0.046 Uiso 1 1 calc R U . . .
H26C_1 H 0.491528 0.186153 0.332970 0.046 Uiso 1 1 calc R U . . .
C27_1 C 0.5837(2) 0.30094(18) 0.25944(8) 0.0273(5) Uani 1 1 d . . . . .
H27A_1 H 0.607649 0.302796 0.226235 0.041 Uiso 1 1 calc R U . . .
H27B_1 H 0.641222 0.269117 0.278916 0.041 Uiso 1 1 calc R U . . .
H27C_1 H 0.583364 0.378676 0.270877 0.041 Uiso 1 1 calc R U . . .
Si1_2 Si 0.77941(5) 0.99978(5) 0.38368(2) 0.02191(12) Uani 1 1 d . . . . .
N1_2 N 0.47365(15) 0.75541(13) 0.33875(5) 0.0182(3) Uani 1 1 d . . . . .
C1_2 C 0.72208(18) 0.63449(16) 0.40409(7) 0.0178(4) Uani 1 1 d . . . . .
B1_2 B 0.7682(2) 0.4201(2) 0.38376(9) 0.0249(5) Uani 1 1 d . . . . .
H1_2 H 0.773321 0.350696 0.357148 0.030 Uiso 1 1 calc R U . . .
Si2_2 Si 0.75058(6) 0.74058(5) 0.50916(2) 0.02367(13) Uani 1 1 d . . . . .
N2_2 N 0.75051(16) 0.85622(14) 0.39052(6) 0.0236(4) Uani 1 1 d . . . . .
C2_2 C 0.75353(18) 0.62226(16) 0.46238(7) 0.0185(4) Uani 1 1 d . . . . .
B2_2 B 0.8018(2) 0.4070(2) 0.44526(9) 0.0254(5) Uani 1 1 d . . . . .
H2_2 H 0.829391 0.328966 0.459262 0.030 Uiso 1 1 calc R U . . .
B3_2 B 0.9010(2) 0.5077(2) 0.41108(8) 0.0240(5) Uani 1 1 d . . . . .
H3A_2 H 0.993800 0.496522 0.402528 0.029 Uiso 1 1 calc R U . . .
C4_2 C 0.7334(2) 1.07013(18) 0.43781(8) 0.0315(5) Uani 1 1 d . . . . .
H4A_2 H 0.751469 1.153141 0.434192 0.047 Uiso 1 1 calc R U . . .
H4B_2 H 0.778006 1.050733 0.465735 0.047 Uiso 1 1 calc R U . . .
H4C_2 H 0.646593 1.043475 0.441924 0.047 Uiso 1 1 calc R U . . .
B4_2 B 0.6501(2) 0.4051(2) 0.42522(9) 0.0246(5) Uani 1 1 d . . . . .
H4_2 H 0.577134 0.326183 0.425903 0.030 Uiso 1 1 calc R U . . .
C5_2 C 0.8899(2) 0.85307(19) 0.50417(8) 0.0312(5) Uani 1 1 d . . . . .
H5A_2 H 0.893622 0.882561 0.471886 0.047 Uiso 1 1 calc R U . . .
H5B_2 H 0.960840 0.820424 0.510948 0.047 Uiso 1 1 calc R U . . .
H5C_2 H 0.888511 0.915491 0.527036 0.047 Uiso 1 1 calc R U . . .
B5_2 B 0.6568(2) 0.50468(19) 0.37898(8) 0.0215(5) Uani 1 1 d . . . . .
H5_2 H 0.587850 0.492233 0.349014 0.026 Uiso 1 1 calc R U . . .
C6_2 C 0.55753(18) 0.73667(16) 0.35854(7) 0.0200(4) Uani 1 1 d . . . . .
B6_2 B 0.8643(2) 0.54588(19) 0.46947(8) 0.0219(5) Uani 1 1 d . . . . .
H6_2 H 0.932735 0.560519 0.499657 0.026 Uiso 1 1 calc R U . . .
C7_2 C 0.37386(17) 0.78225(16) 0.31411(7) 0.0177(4) Uani 1 1 d . . . . .
B7_2 B 0.8693(2) 0.6446(2) 0.42286(8) 0.0205(5) Uani 1 1 d . . . . .
H7_2 H 0.940060 0.725230 0.422111 0.025 Uiso 1 1 calc R U . . .
C8_2 C 0.28801(18) 0.82496(16) 0.34073(7) 0.0183(4) Uani 1 1 d . . . . .
B8_2 B 0.8102(2) 0.5671(2) 0.36995(8) 0.0224(5) Uani 1 1 d . . . . .
H8_2 H 0.842611 0.595743 0.334078 0.027 Uiso 1 1 calc R U . . .
C9_2 C 0.19105(18) 0.84981(16) 0.31467(7) 0.0201(4) Uani 1 1 d . . . . .
H9_2 H 0.131835 0.879463 0.331181 0.024 Uiso 1 1 calc R U . . .
B9_2 B 0.7103(2) 0.4823(2) 0.47801(8) 0.0240(5) Uani 1 1 d . . . . .
H9A_2 H 0.676852 0.454456 0.513845 0.029 Uiso 1 1 calc R U . . .
C10_2 C 0.17632(18) 0.83345(16) 0.26558(7) 0.0197(4) Uani 1 1 d . . . . .
B10_2 B 0.6216(2) 0.54362(19) 0.43728(8) 0.0218(5) Uani 1 1 d . . . . .
H10_2 H 0.530186 0.558264 0.446090 0.026 Uiso 1 1 calc R U . . .
C11_2 C 0.26433(18) 0.79186(16) 0.24157(7) 0.0195(4) Uani 1 1 d . . . . .
H11_2 H 0.255078 0.780861 0.208061 0.023 Uiso 1 1 calc R U . . .
B11_2 B 0.6885(2) 0.75081(19) 0.38623(7) 0.0192(5) Uani 1 1 d . . . . .
C12_2 C 0.36540(18) 0.76559(15) 0.26434(7) 0.0181(4) Uani 1 1 d . . . . .
C13_2 C 0.9454(2) 1.0527(2) 0.37700(8) 0.0312(5) Uani 1 1 d . . . . .
H13A_2 H 0.968986 1.026286 0.346224 0.047 Uiso 1 1 calc R U . . .
H13B_2 H 0.989706 1.023102 0.402607 0.047 Uiso 1 1 calc R U . . .
H13C_2 H 0.964284 1.136366 0.378679 0.047 Uiso 1 1 calc R U . . .
C14_2 C 0.7017(2) 1.04440(18) 0.33016(8) 0.0346(5) Uani 1 1 d . . . . .
H14A_2 H 0.731462 1.013517 0.301450 0.052 Uiso 1 1 calc R U . . .
H14B_2 H 0.718206 1.127972 0.329170 0.052 Uiso 1 1 calc R U . . .
H14C_2 H 0.614444 1.015159 0.331759 0.052 Uiso 1 1 calc R U . . .
C15_2 C 0.7519(2) 0.6746(2) 0.56885(8) 0.0372(6) Uani 1 1 d . . . . .
H15A_2 H 0.675855 0.619543 0.572646 0.056 Uiso 1 1 calc R U . . .
H15B_2 H 0.761108 0.734365 0.593751 0.056 Uiso 1 1 calc R U . . .
H15C_2 H 0.819483 0.635278 0.571427 0.056 Uiso 1 1 calc R U . . .
C16_2 C 0.6097(2) 0.79635(19) 0.50149(8) 0.0298(5) Uani 1 1 d . . . . .
H16A_2 H 0.612207 0.838297 0.471850 0.045 Uiso 1 1 calc R U . . .
H16B_2 H 0.603094 0.847686 0.528352 0.045 Uiso 1 1 calc R U . . .
H16C_2 H 0.539813 0.732431 0.500219 0.045 Uiso 1 1 calc R U . . .
C17_2 C 0.29754(19) 0.84242(17) 0.39519(7) 0.0216(4) Uani 1 1 d . . . . .
C18_2 C 0.1936(2) 0.8939(2) 0.41362(7) 0.0298(5) Uani 1 1 d . . . . .
H18A_2 H 0.195903 0.968099 0.399164 0.045 Uiso 1 1 calc R U . . .
H18B_2 H 0.202260 0.904033 0.448258 0.045 Uiso 1 1 calc R U . . .
H18C_2 H 0.116429 0.842374 0.405202 0.045 Uiso 1 1 calc R U . . .
C19_2 C 0.06556(19) 0.86173(18) 0.23955(7) 0.0231(4) Uani 1 1 d . . . . .
C20_2 C 0.0575(2) 0.8244(2) 0.18698(8) 0.0327(5) Uani 1 1 d . . . . .
H20A_2 H -0.016118 0.840866 0.172104 0.049 Uiso 1 1 calc R U . . .
H20B_2 H 0.055255 0.742291 0.184344 0.049 Uiso 1 1 calc R U . . .
H20C_2 H 0.128101 0.866338 0.170863 0.049 Uiso 1 1 calc R U . . .
C21_2 C 0.45944(18) 0.71972(17) 0.23556(7) 0.0203(4) Uani 1 1 d . . . . .
C22_2 C 0.58437(19) 0.79924(18) 0.24138(7) 0.0246(4) Uani 1 1 d . . . . .
H22A_2 H 0.641469 0.770723 0.221280 0.037 Uiso 1 1 calc R U . . .
H22B_2 H 0.612464 0.801353 0.274692 0.037 Uiso 1 1 calc R U . . .
H22C_2 H 0.578911 0.876372 0.231869 0.037 Uiso 1 1 calc R U . . .
C23_2 C 0.41457(19) 0.92733(18) 0.41054(7) 0.0245(4) Uani 1 1 d . . . . .
H23A_2 H 0.484382 0.895909 0.401694 0.037 Uiso 1 1 calc R U . . .
H23B_2 H 0.416560 0.940250 0.445057 0.037 Uiso 1 1 calc R U . . .
H23C_2 H 0.417278 0.999898 0.394641 0.037 Uiso 1 1 calc R U . . .
C24_2 C 0.2895(2) 0.72688(19) 0.41972(7) 0.0291(5) Uani 1 1 d . . . . .
H24A_2 H 0.213867 0.674797 0.409668 0.044 Uiso 1 1 calc R U . . .
H24B_2 H 0.291474 0.738964 0.454281 0.044 Uiso 1 1 calc R U . . .
H24C_2 H 0.357950 0.693564 0.410765 0.044 Uiso 1 1 calc R U . . .
C25_2 C -0.0501(2) 0.8011(2) 0.26308(8) 0.0334(5) Uani 1 1 d . . . . .
H25A_2 H -0.120453 0.820011 0.246529 0.050 Uiso 1 1 calc R U . . .
H25B_2 H -0.047998 0.826317 0.296472 0.050 Uiso 1 1 calc R U . . .
H25C_2 H -0.055855 0.718331 0.261258 0.050 Uiso 1 1 calc R U . . .
C26_2 C 0.0746(2) 0.99160(18) 0.24246(8) 0.0293(5) Uani 1 1 d . . . . .
H26A_2 H 0.145702 1.030056 0.225680 0.044 Uiso 1 1 calc R U . . .
H26B_2 H 0.081958 1.017438 0.275859 0.044 Uiso 1 1 calc R U . . .
H26C_2 H 0.001849 1.010099 0.227713 0.044 Uiso 1 1 calc R U . . .
C27_2 C 0.4266(2) 0.71398(19) 0.18192(7) 0.0278(5) Uani 1 1 d . . . . .
H27A_2 H 0.488459 0.685583 0.164462 0.042 Uiso 1 1 calc R U . . .
H27B_2 H 0.422403 0.790454 0.171142 0.042 Uiso 1 1 calc R U . . .
H27C_2 H 0.348144 0.662267 0.176072 0.042 Uiso 1 1 calc R U . . .
C28_2 C 0.46325(19) 0.59719(17) 0.25032(7) 0.0239(4) Uani 1 1 d . . . . .
H28A_2 H 0.385810 0.546255 0.241736 0.036 Uiso 1 1 calc R U . . .
H28B_2 H 0.478235 0.596183 0.284752 0.036 Uiso 1 1 calc R U . . .
H28C_2 H 0.528121 0.571223 0.233868 0.036 Uiso 1 1 calc R U . . .


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_1 N1_1 1.6979(17) . ?
Si1_1 C3_1 1.863(2) . ?
Si1_1 C13_1 1.870(2) . ?
Si1_1 C12_1 1.872(2) . ?
N1_1 B11_1 1.305(3) . ?
C1_1 B11_1 1.603(3) . ?
C1_1 C2_1 1.686(3) . ?
C1_1 B9_1 1.709(3) . ?
C1_1 B6_1 1.709(3) . ?
C1_1 B10_1 1.715(3) . ?
C1_1 B8_1 1.719(3) . ?
B1_1 B3_1 1.775(4) . ?
B1_1 B9_1 1.776(3) . ?
B1_1 B6_1 1.777(3) . ?
B1_1 B2_1 1.786(3) . ?
B1_1 B4_1 1.787(4) . ?
B1_1 H1_1 1.1200 . ?
Si2_1 C4_1 1.851(2) . ?
Si2_1 C14_1 1.854(2) . ?
Si2_1 C15_1 1.866(2) . ?
Si2_1 C2_1 1.926(2) . ?
N2_1 C5_1 1.152(3) . ?
N2_1 C6_1 1.407(2) . ?
C2_1 B7_1 1.713(3) . ?
C2_1 B5_1 1.718(3) . ?
C2_1 B10_1 1.724(3) . ?
C2_1 B8_1 1.727(3) . ?
B2_1 B8_1 1.769(3) . ?
B2_1 B9_1 1.775(4) . ?
B2_1 B7_1 1.777(4) . ?
B2_1 B3_1 1.787(4) . ?
B2_1 H2_1 1.1200 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
B3_1 B5_1 1.774(4) . ?
B3_1 B7_1 1.782(4) . ?
B3_1 B4_1 1.795(4) . ?
B3_1 H3_1 1.1200 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
B4_1 B6_1 1.770(3) . ?
B4_1 B5_1 1.775(4) . ?
B4_1 B10_1 1.778(3) . ?
B4_1 H4_1 1.1200 . ?
C5_1 B11_1 1.635(3) . ?
B5_1 B10_1 1.773(3) . ?
B5_1 B7_1 1.777(4) . ?
B5_1 H5_1 1.1200 . ?
C6_1 C11_1 1.411(3) . ?
C6_1 C7_1 1.413(3) . ?
B6_1 B10_1 1.771(3) . ?
B6_1 B9_1 1.775(3) . ?
B6_1 H6_1 1.1200 . ?
C7_1 C8_1 1.394(3) . ?
C7_1 C16_1 1.546(3) . ?
B7_1 B8_1 1.773(3) . ?
B7_1 H7_1 1.1200 . ?
C8_1 C9_1 1.391(3) . ?
C8_1 H8_1 0.9500 . ?
B8_1 B9_1 1.777(3) . ?
B8_1 H8A_1 1.1200 . ?
C9_1 C10_1 1.395(3) . ?
C9_1 C18_1 1.533(3) . ?
B9_1 H9_1 1.1200 . ?
C10_1 C11_1 1.391(3) . ?
C10_1 H10_1 0.9500 . ?
B10_1 H10A_1 1.1200 . ?
C11_1 C20_1 1.541(3) . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 C23_1 1.536(3) . ?
C16_1 C17_1 1.539(3) . ?
C16_1 C22_1 1.545(3) . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 C24_1 1.535(3) . ?
C18_1 C19_1 1.536(3) . ?
C18_1 C25_1 1.539(3) . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C20_1 C26_1 1.538(3) . ?
C20_1 C27_1 1.543(3) . ?
C20_1 C21_1 1.545(3) . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
Si1_2 N2_2 1.6972(17) . ?
Si1_2 C14_2 1.866(2) . ?
Si1_2 C4_2 1.866(2) . ?
Si1_2 C13_2 1.871(2) . ?
N1_2 C6_2 1.152(3) . ?
N1_2 C7_2 1.406(2) . ?
C1_2 B11_2 1.604(3) . ?
C1_2 C2_2 1.685(3) . ?
C1_2 B5_2 1.707(3) . ?
C1_2 B8_2 1.712(3) . ?
C1_2 B10_2 1.714(3) . ?
C1_2 B7_2 1.715(3) . ?
B1_2 B5_2 1.778(3) . ?
B1_2 B8_2 1.779(3) . ?
B1_2 B2_2 1.779(3) . ?
B1_2 B4_2 1.784(3) . ?
B1_2 B3_2 1.790(3) . ?
B1_2 H1_2 1.1200 . ?
Si2_2 C5_2 1.861(2) . ?
Si2_2 C16_2 1.862(2) . ?
Si2_2 C15_2 1.872(2) . ?
Si2_2 C2_2 1.922(2) . ?
N2_2 B11_2 1.312(3) . ?
C2_2 B6_2 1.709(3) . ?
C2_2 B9_2 1.715(3) . ?
C2_2 B10_2 1.718(3) . ?
C2_2 B7_2 1.726(3) . ?
B2_2 B9_2 1.775(3) . ?
B2_2 B6_2 1.781(3) . ?
B2_2 B3_2 1.784(3) . ?
B2_2 B4_2 1.789(3) . ?
B2_2 H2_2 1.1200 . ?
B3_2 B7_2 1.776(3) . ?
B3_2 B8_2 1.781(3) . ?
B3_2 B6_2 1.781(3) . ?
B3_2 H3A_2 1.1200 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
B4_2 B5_2 1.774(3) . ?
B4_2 B9_2 1.777(3) . ?
B4_2 B10_2 1.782(3) . ?
B4_2 H4_2 1.1200 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
B5_2 B8_2 1.771(3) . ?
B5_2 B10_2 1.776(3) . ?
B5_2 H5_2 1.1200 . ?
C6_2 B11_2 1.632(3) . ?
B6_2 B7_2 1.777(3) . ?
B6_2 B9_2 1.778(3) . ?
B6_2 H6_2 1.1200 . ?
C7_2 C12_2 1.409(3) . ?
C7_2 C8_2 1.415(3) . ?
B7_2 B8_2 1.778(3) . ?
B7_2 H7_2 1.1200 . ?
C8_2 C9_2 1.390(3) . ?
C8_2 C17_2 1.541(3) . ?
B8_2 H8_2 1.1200 . ?
C9_2 C10_2 1.393(3) . ?
C9_2 H9_2 0.9500 . ?
B9_2 B10_2 1.771(3) . ?
B9_2 H9A_2 1.1200 . ?
C10_2 C11_2 1.390(3) . ?
C10_2 C19_2 1.536(3) . ?
B10_2 H10_2 1.1200 . ?
C11_2 C12_2 1.391(3) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C21_2 1.539(3) . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C15_2 H15A_2 0.9800 . ?
C15_2 H15B_2 0.9800 . ?
C15_2 H15C_2 0.9800 . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C17_2 C18_2 1.536(3) . ?
C17_2 C23_2 1.539(3) . ?
C17_2 C24_2 1.545(3) . ?
C18_2 H18A_2 0.9800 . ?
C18_2 H18B_2 0.9800 . ?
C18_2 H18C_2 0.9800 . ?
C19_2 C20_2 1.532(3) . ?
C19_2 C25_2 1.535(3) . ?
C19_2 C26_2 1.537(3) . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 C22_2 1.536(3) . ?
C21_2 C28_2 1.541(3) . ?
C21_2 C27_2 1.542(3) . ?
C22_2 H22A_2 0.9800 . ?
C22_2 H22B_2 0.9800 . ?
C22_2 H22C_2 0.9800 . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C24_2 H24A_2 0.9800 . ?
C24_2 H24B_2 0.9800 . ?
C24_2 H24C_2 0.9800 . ?
C25_2 H25A_2 0.9800 . ?
C25_2 H25B_2 0.9800 . ?
C25_2 H25C_2 0.9800 . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 Si1_1 C3_1 111.73(10) . . ?
N1_1 Si1_1 C13_1 110.65(10) . . ?
C3_1 Si1_1 C13_1 106.71(11) . . ?
N1_1 Si1_1 C12_1 109.74(9) . . ?
C3_1 Si1_1 C12_1 110.33(10) . . ?
C13_1 Si1_1 C12_1 107.55(10) . . ?
B11_1 N1_1 Si1_1 163.22(16) . . ?
B11_1 C1_1 C2_1 120.16(15) . . ?
B11_1 C1_1 B9_1 116.91(16) . . ?
C2_1 C1_1 B9_1 110.84(15) . . ?
B11_1 C1_1 B6_1 122.11(16) . . ?
C2_1 C1_1 B6_1 110.65(15) . . ?
B9_1 C1_1 B6_1 62.58(13) . . ?
B11_1 C1_1 B10_1 122.09(17) . . ?
C2_1 C1_1 B10_1 60.90(12) . . ?
B9_1 C1_1 B10_1 113.73(16) . . ?
B6_1 C1_1 B10_1 62.28(13) . . ?
B11_1 C1_1 B8_1 114.03(16) . . ?
C2_1 C1_1 B8_1 60.92(12) . . ?
B9_1 C1_1 B8_1 62.44(13) . . ?
B6_1 C1_1 B8_1 113.71(16) . . ?
B10_1 C1_1 B8_1 113.01(16) . . ?
B3_1 B1_1 B9_1 108.06(17) . . ?
B3_1 B1_1 B6_1 107.93(18) . . ?
B9_1 B1_1 B6_1 59.94(13) . . ?
B3_1 B1_1 B2_1 60.22(15) . . ?
B9_1 B1_1 B2_1 59.78(14) . . ?
B6_1 B1_1 B2_1 107.72(16) . . ?
B3_1 B1_1 B4_1 60.50(15) . . ?
B9_1 B1_1 B4_1 107.87(17) . . ?
B6_1 B1_1 B4_1 59.56(14) . . ?
B2_1 B1_1 B4_1 108.44(19) . . ?
B3_1 B1_1 H1_1 121.4 . . ?
B9_1 B1_1 H1_1 121.9 . . ?
B6_1 B1_1 H1_1 122.1 . . ?
B2_1 B1_1 H1_1 121.6 . . ?
B4_1 B1_1 H1_1 121.6 . . ?
C4_1 Si2_1 C14_1 112.22(11) . . ?
C4_1 Si2_1 C15_1 108.51(12) . . ?
C14_1 Si2_1 C15_1 109.18(12) . . ?
C4_1 Si2_1 C2_1 108.46(10) . . ?
C14_1 Si2_1 C2_1 111.20(10) . . ?
C15_1 Si2_1 C2_1 107.11(10) . . ?
C5_1 N2_1 C6_1 176.6(2) . . ?
C1_1 C2_1 B7_1 109.76(16) . . ?
C1_1 C2_1 B5_1 109.42(15) . . ?
B7_1 C2_1 B5_1 62.39(14) . . ?
C1_1 C2_1 B10_1 60.38(12) . . ?
B7_1 C2_1 B10_1 113.17(16) . . ?
B5_1 C2_1 B10_1 61.99(14) . . ?
C1_1 C2_1 B8_1 60.48(12) . . ?
B7_1 C2_1 B8_1 62.07(14) . . ?
B5_1 C2_1 B8_1 112.83(17) . . ?
B10_1 C2_1 B8_1 112.20(16) . . ?
C1_1 C2_1 Si2_1 122.82(13) . . ?
B7_1 C2_1 Si2_1 118.10(14) . . ?
B5_1 C2_1 Si2_1 119.23(14) . . ?
B10_1 C2_1 Si2_1 119.68(15) . . ?
B8_1 C2_1 Si2_1 118.46(14) . . ?
B8_1 B2_1 B9_1 60.17(13) . . ?
B8_1 B2_1 B7_1 59.99(14) . . ?
B9_1 B2_1 B7_1 107.95(17) . . ?
B8_1 B2_1 B1_1 107.88(17) . . ?
B9_1 B2_1 B1_1 59.82(14) . . ?
B7_1 B2_1 B1_1 107.59(19) . . ?
B8_1 B2_1 B3_1 107.92(19) . . ?
B9_1 B2_1 B3_1 107.59(18) . . ?
B7_1 B2_1 B3_1 59.98(15) . . ?
B1_1 B2_1 B3_1 59.59(15) . . ?
B8_1 B2_1 H2_1 121.6 . . ?
B9_1 B2_1 H2_1 121.8 . . ?
B7_1 B2_1 H2_1 121.8 . . ?
B1_1 B2_1 H2_1 122.0 . . ?
B3_1 B2_1 H2_1 122.0 . . ?
Si1_1 C3_1 H3A_1 109.5 . . ?
Si1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
Si1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
B5_1 B3_1 B1_1 107.66(18) . . ?
B5_1 B3_1 B7_1 59.97(15) . . ?
B1_1 B3_1 B7_1 107.89(18) . . ?
B5_1 B3_1 B2_1 107.68(18) . . ?
B1_1 B3_1 B2_1 60.19(15) . . ?
B7_1 B3_1 B2_1 59.75(15) . . ?
B5_1 B3_1 B4_1 59.63(15) . . ?
B1_1 B3_1 B4_1 60.06(14) . . ?
B7_1 B3_1 B4_1 107.76(18) . . ?
B2_1 B3_1 B4_1 108.07(18) . . ?
B5_1 B3_1 H3_1 122.0 . . ?
B1_1 B3_1 H3_1 121.7 . . ?
B7_1 B3_1 H3_1 121.9 . . ?
B2_1 B3_1 H3_1 121.7 . . ?
B4_1 B3_1 H3_1 121.8 . . ?
Si2_1 C4_1 H4A_1 109.5 . . ?
Si2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
Si2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
B6_1 B4_1 B5_1 107.60(17) . . ?
B6_1 B4_1 B10_1 59.87(13) . . ?
B5_1 B4_1 B10_1 59.87(14) . . ?
B6_1 B4_1 B1_1 59.95(14) . . ?
B5_1 B4_1 B1_1 107.15(18) . . ?
B10_1 B4_1 B1_1 107.53(17) . . ?
B6_1 B4_1 B3_1 107.38(18) . . ?
B5_1 B4_1 B3_1 59.62(15) . . ?
B10_1 B4_1 B3_1 107.37(17) . . ?
B1_1 B4_1 B3_1 59.43(15) . . ?
B6_1 B4_1 H4_1 121.9 . . ?
B5_1 B4_1 H4_1 122.1 . . ?
B10_1 B4_1 H4_1 121.9 . . ?
B1_1 B4_1 H4_1 122.2 . . ?
B3_1 B4_1 H4_1 122.3 . . ?
N2_1 C5_1 B11_1 163.4(2) . . ?
C2_1 B5_1 B10_1 59.16(13) . . ?
C2_1 B5_1 B3_1 105.84(18) . . ?
B10_1 B5_1 B3_1 108.49(18) . . ?
C2_1 B5_1 B4_1 106.30(17) . . ?
B10_1 B5_1 B4_1 60.16(14) . . ?
B3_1 B5_1 B4_1 60.75(15) . . ?
C2_1 B5_1 B7_1 58.65(13) . . ?
B10_1 B5_1 B7_1 107.82(17) . . ?
B3_1 B5_1 B7_1 60.21(15) . . ?
B4_1 B5_1 B7_1 108.84(19) . . ?
C2_1 B5_1 H5_1 123.9 . . ?
B10_1 B5_1 H5_1 121.5 . . ?
B3_1 B5_1 H5_1 121.7 . . ?
B4_1 B5_1 H5_1 121.4 . . ?
B7_1 B5_1 H5_1 121.6 . . ?
N2_1 C6_1 C11_1 118.30(17) . . ?
N2_1 C6_1 C7_1 117.87(17) . . ?
C11_1 C6_1 C7_1 123.83(17) . . ?
C1_1 B6_1 B4_1 106.02(16) . . ?
C1_1 B6_1 B10_1 59.04(12) . . ?
B4_1 B6_1 B10_1 60.28(14) . . ?
C1_1 B6_1 B9_1 58.70(13) . . ?
B4_1 B6_1 B9_1 108.64(17) . . ?
B10_1 B6_1 B9_1 107.93(17) . . ?
C1_1 B6_1 B1_1 105.33(16) . . ?
B4_1 B6_1 B1_1 60.48(14) . . ?
B10_1 B6_1 B1_1 108.27(17) . . ?
B9_1 B6_1 B1_1 59.99(13) . . ?
C1_1 B6_1 H6_1 124.1 . . ?
B4_1 B6_1 H6_1 121.6 . . ?
B10_1 B6_1 H6_1 121.5 . . ?
B9_1 B6_1 H6_1 121.5 . . ?
B1_1 B6_1 H6_1 122.1 . . ?
C8_1 C7_1 C6_1 116.00(17) . . ?
C8_1 C7_1 C16_1 120.65(17) . . ?
C6_1 C7_1 C16_1 123.34(17) . . ?
C2_1 B7_1 B8_1 59.35(13) . . ?
C2_1 B7_1 B5_1 58.96(13) . . ?
B8_1 B7_1 B5_1 107.87(17) . . ?
C2_1 B7_1 B2_1 105.94(17) . . ?
B8_1 B7_1 B2_1 59.77(14) . . ?
B5_1 B7_1 B2_1 107.97(18) . . ?
C2_1 B7_1 B3_1 105.77(18) . . ?
B8_1 B7_1 B3_1 107.97(18) . . ?
B5_1 B7_1 B3_1 59.82(16) . . ?
B2_1 B7_1 B3_1 60.27(15) . . ?
C2_1 B7_1 H7_1 123.7 . . ?
B8_1 B7_1 H7_1 121.6 . . ?
B5_1 B7_1 H7_1 121.7 . . ?
B2_1 B7_1 H7_1 122.1 . . ?
B3_1 B7_1 H7_1 122.1 . . ?
C9_1 C8_1 C7_1 123.02(18) . . ?
C9_1 C8_1 H8_1 118.5 . . ?
C7_1 C8_1 H8_1 118.5 . . ?
C1_1 B8_1 C2_1 58.61(12) . . ?
C1_1 B8_1 B2_1 105.32(16) . . ?
C2_1 B8_1 B2_1 105.71(17) . . ?
C1_1 B8_1 B7_1 105.51(17) . . ?
C2_1 B8_1 B7_1 58.58(13) . . ?
B2_1 B8_1 B7_1 60.24(15) . . ?
C1_1 B8_1 B9_1 58.49(12) . . ?
C2_1 B8_1 B9_1 105.85(16) . . ?
B2_1 B8_1 B9_1 60.08(14) . . ?
B7_1 B8_1 B9_1 108.07(17) . . ?
C1_1 B8_1 H8A_1 123.9 . . ?
C2_1 B8_1 H8A_1 123.6 . . ?
B2_1 B8_1 H8A_1 122.6 . . ?
B7_1 B8_1 H8A_1 122.1 . . ?
B9_1 B8_1 H8A_1 122.0 . . ?
C8_1 C9_1 C10_1 118.01(18) . . ?
C8_1 C9_1 C18_1 122.83(18) . . ?
C10_1 C9_1 C18_1 119.16(18) . . ?
C1_1 B9_1 B6_1 58.72(12) . . ?
C1_1 B9_1 B2_1 105.51(17) . . ?
B6_1 B9_1 B2_1 108.31(17) . . ?
C1_1 B9_1 B1_1 105.41(17) . . ?
B6_1 B9_1 B1_1 60.07(14) . . ?
B2_1 B9_1 B1_1 60.40(14) . . ?
C1_1 B9_1 B8_1 59.07(12) . . ?
B6_1 B9_1 B8_1 107.83(17) . . ?
B2_1 B9_1 B8_1 59.75(13) . . ?
B1_1 B9_1 B8_1 108.00(17) . . ?
C1_1 B9_1 H9_1 124.2 . . ?
B6_1 B9_1 H9_1 121.6 . . ?
B2_1 B9_1 H9_1 122.0 . . ?
B1_1 B9_1 H9_1 122.1 . . ?
B8_1 B9_1 H9_1 121.7 . . ?
C11_1 C10_1 C9_1 123.20(18) . . ?
C11_1 C10_1 H10_1 118.4 . . ?
C9_1 C10_1 H10_1 118.4 . . ?
C1_1 B10_1 C2_1 58.72(12) . . ?
C1_1 B10_1 B6_1 58.68(12) . . ?
C2_1 B10_1 B6_1 106.06(17) . . ?
C1_1 B10_1 B5_1 105.62(17) . . ?
C2_1 B10_1 B5_1 58.85(13) . . ?
B6_1 B10_1 B5_1 107.65(18) . . ?
C1_1 B10_1 B4_1 105.40(17) . . ?
C2_1 B10_1 B4_1 105.90(17) . . ?
B6_1 B10_1 B4_1 59.85(14) . . ?
B5_1 B10_1 B4_1 59.97(14) . . ?
C1_1 B10_1 H10A_1 123.7 . . ?
C2_1 B10_1 H10A_1 123.3 . . ?
B6_1 B10_1 H10A_1 122.2 . . ?
B5_1 B10_1 H10A_1 122.2 . . ?
B4_1 B10_1 H10A_1 122.7 . . ?
C10_1 C11_1 C6_1 115.93(18) . . ?
C10_1 C11_1 C20_1 120.71(17) . . ?
C6_1 C11_1 C20_1 123.36(17) . . ?
N1_1 B11_1 C1_1 130.0(2) . . ?
N1_1 B11_1 C5_1 115.04(18) . . ?
C1_1 B11_1 C5_1 114.83(17) . . ?
Si1_1 C12_1 H12A_1 109.5 . . ?
Si1_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
Si1_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
Si1_1 C13_1 H13A_1 109.5 . . ?
Si1_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
Si1_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
Si2_1 C14_1 H14A_1 109.5 . . ?
Si2_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
Si2_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
Si2_1 C15_1 H15A_1 109.5 . . ?
Si2_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
Si2_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C23_1 C16_1 C17_1 106.03(16) . . ?
C23_1 C16_1 C22_1 106.86(17) . . ?
C17_1 C16_1 C22_1 110.89(16) . . ?
C23_1 C16_1 C7_1 111.15(16) . . ?
C17_1 C16_1 C7_1 111.63(16) . . ?
C22_1 C16_1 C7_1 110.12(16) . . ?
C16_1 C17_1 H17A_1 109.5 . . ?
C16_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C16_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C9_1 C18_1 C24_1 109.40(17) . . ?
C9_1 C18_1 C19_1 112.76(17) . . ?
C24_1 C18_1 C19_1 107.9(2) . . ?
C9_1 C18_1 C25_1 109.31(18) . . ?
C24_1 C18_1 C25_1 109.4(2) . . ?
C19_1 C18_1 C25_1 107.98(19) . . ?
C18_1 C19_1 H19A_1 109.5 . . ?
C18_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C18_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
C26_1 C20_1 C11_1 111.70(17) . . ?
C26_1 C20_1 C27_1 106.39(17) . . ?
C11_1 C20_1 C27_1 110.83(16) . . ?
C26_1 C20_1 C21_1 106.52(16) . . ?
C11_1 C20_1 C21_1 109.58(16) . . ?
C27_1 C20_1 C21_1 111.73(17) . . ?
C20_1 C21_1 H21A_1 109.5 . . ?
C20_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C20_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C16_1 C22_1 H22A_1 109.5 . . ?
C16_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C16_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C16_1 C23_1 H23A_1 109.5 . . ?
C16_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C16_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C18_1 C24_1 H24A_1 109.5 . . ?
C18_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C18_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C18_1 C25_1 H25A_1 109.5 . . ?
C18_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C18_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C20_1 C26_1 H26A_1 109.5 . . ?
C20_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C20_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C20_1 C27_1 H27A_1 109.5 . . ?
C20_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C20_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
N2_2 Si1_2 C14_2 113.40(9) . . ?
N2_2 Si1_2 C4_2 109.34(9) . . ?
C14_2 Si1_2 C4_2 109.29(11) . . ?
N2_2 Si1_2 C13_2 109.25(10) . . ?
C14_2 Si1_2 C13_2 107.18(11) . . ?
C4_2 Si1_2 C13_2 108.23(11) . . ?
C6_2 N1_2 C7_2 177.8(2) . . ?
B11_2 C1_2 C2_2 118.77(15) . . ?
B11_2 C1_2 B5_2 122.02(16) . . ?
C2_2 C1_2 B5_2 110.67(15) . . ?
B11_2 C1_2 B8_2 119.48(16) . . ?
C2_2 C1_2 B8_2 110.88(15) . . ?
B5_2 C1_2 B8_2 62.39(13) . . ?
B11_2 C1_2 B10_2 119.41(16) . . ?
C2_2 C1_2 B10_2 60.70(12) . . ?
B5_2 C1_2 B10_2 62.57(13) . . ?
B8_2 C1_2 B10_2 113.82(15) . . ?
B11_2 C1_2 B7_2 115.57(16) . . ?
C2_2 C1_2 B7_2 61.02(12) . . ?
B5_2 C1_2 B7_2 113.70(15) . . ?
B8_2 C1_2 B7_2 62.52(13) . . ?
B10_2 C1_2 B7_2 113.04(15) . . ?
B5_2 B1_2 B8_2 59.72(13) . . ?
B5_2 B1_2 B2_2 107.73(17) . . ?
B8_2 B1_2 B2_2 107.83(16) . . ?
B5_2 B1_2 B4_2 59.76(13) . . ?
B8_2 B1_2 B4_2 107.81(16) . . ?
B2_2 B1_2 B4_2 60.30(14) . . ?
B5_2 B1_2 B3_2 107.55(16) . . ?
B8_2 B1_2 B3_2 59.87(13) . . ?
B2_2 B1_2 B3_2 59.99(14) . . ?
B4_2 B1_2 B3_2 108.19(17) . . ?
B5_2 B1_2 H1_2 122.1 . . ?
B8_2 B1_2 H1_2 121.9 . . ?
B2_2 B1_2 H1_2 121.7 . . ?
B4_2 B1_2 H1_2 121.6 . . ?
B3_2 B1_2 H1_2 121.8 . . ?
C5_2 Si2_2 C16_2 112.95(10) . . ?
C5_2 Si2_2 C15_2 109.15(11) . . ?
C16_2 Si2_2 C15_2 108.86(11) . . ?
C5_2 Si2_2 C2_2 108.36(9) . . ?
C16_2 Si2_2 C2_2 110.23(9) . . ?
C15_2 Si2_2 C2_2 107.13(10) . . ?
B11_2 N2_2 Si1_2 156.50(17) . . ?
C1_2 C2_2 B6_2 109.95(15) . . ?
C1_2 C2_2 B9_2 109.69(15) . . ?
B6_2 C2_2 B9_2 62.57(13) . . ?
C1_2 C2_2 B10_2 60.48(12) . . ?
B6_2 C2_2 B10_2 113.47(15) . . ?
B9_2 C2_2 B10_2 62.12(13) . . ?
C1_2 C2_2 B7_2 60.34(12) . . ?
B6_2 C2_2 B7_2 62.31(13) . . ?
B9_2 C2_2 B7_2 113.22(15) . . ?
B10_2 C2_2 B7_2 112.28(15) . . ?
C1_2 C2_2 Si2_2 123.43(13) . . ?
B6_2 C2_2 Si2_2 116.77(13) . . ?
B9_2 C2_2 Si2_2 118.97(13) . . ?
B10_2 C2_2 Si2_2 120.67(14) . . ?
B7_2 C2_2 Si2_2 117.68(13) . . ?
B9_2 B2_2 B1_2 107.88(17) . . ?
B9_2 B2_2 B6_2 60.01(13) . . ?
B1_2 B2_2 B6_2 108.15(16) . . ?
B9_2 B2_2 B3_2 108.00(16) . . ?
B1_2 B2_2 B3_2 60.31(13) . . ?
B6_2 B2_2 B3_2 59.95(13) . . ?
B9_2 B2_2 B4_2 59.81(14) . . ?
B1_2 B2_2 B4_2 59.98(14) . . ?
B6_2 B2_2 B4_2 107.92(16) . . ?
B3_2 B2_2 B4_2 108.19(17) . . ?
B9_2 B2_2 H2_2 121.9 . . ?
B1_2 B2_2 H2_2 121.6 . . ?
B6_2 B2_2 H2_2 121.7 . . ?
B3_2 B2_2 H2_2 121.6 . . ?
B4_2 B2_2 H2_2 121.8 . . ?
B7_2 B3_2 B8_2 59.98(13) . . ?
B7_2 B3_2 B6_2 59.94(13) . . ?
B8_2 B3_2 B6_2 107.81(16) . . ?
B7_2 B3_2 B2_2 107.71(17) . . ?
B8_2 B3_2 B2_2 107.51(17) . . ?
B6_2 B3_2 B2_2 59.92(13) . . ?
B7_2 B3_2 B1_2 107.66(17) . . ?
B8_2 B3_2 B1_2 59.75(13) . . ?
B6_2 B3_2 B1_2 107.64(18) . . ?
B2_2 B3_2 B1_2 59.70(14) . . ?
B7_2 B3_2 H3A_2 121.8 . . ?
B8_2 B3_2 H3A_2 121.9 . . ?
B6_2 B3_2 H3A_2 121.8 . . ?
B2_2 B3_2 H3A_2 122.0 . . ?
B1_2 B3_2 H3A_2 122.0 . . ?
Si1_2 C4_2 H4A_2 109.5 . . ?
Si1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
Si1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
B5_2 B4_2 B9_2 107.60(16) . . ?
B5_2 B4_2 B10_2 59.94(13) . . ?
B9_2 B4_2 B10_2 59.68(13) . . ?
B5_2 B4_2 B1_2 59.95(13) . . ?
B9_2 B4_2 B1_2 107.59(17) . . ?
B10_2 B4_2 B1_2 107.71(16) . . ?
B5_2 B4_2 B2_2 107.44(17) . . ?
B9_2 B4_2 B2_2 59.69(13) . . ?
B10_2 B4_2 B2_2 107.23(16) . . ?
B1_2 B4_2 B2_2 59.73(13) . . ?
B5_2 B4_2 H4_2 121.9 . . ?
B9_2 B4_2 H4_2 122.0 . . ?
B10_2 B4_2 H4_2 122.0 . . ?
B1_2 B4_2 H4_2 121.9 . . ?
B2_2 B4_2 H4_2 122.2 . . ?
Si2_2 C5_2 H5A_2 109.5 . . ?
Si2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
Si2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C1_2 B5_2 B8_2 58.94(13) . . ?
C1_2 B5_2 B4_2 105.90(16) . . ?
B8_2 B5_2 B4_2 108.60(16) . . ?
C1_2 B5_2 B10_2 58.91(12) . . ?
B8_2 B5_2 B10_2 108.02(16) . . ?
B4_2 B5_2 B10_2 60.26(13) . . ?
C1_2 B5_2 B1_2 105.61(16) . . ?
B8_2 B5_2 B1_2 60.17(13) . . ?
B4_2 B5_2 B1_2 60.29(13) . . ?
B10_2 B5_2 B1_2 108.23(16) . . ?
C1_2 B5_2 H5_2 124.1 . . ?
B8_2 B5_2 H5_2 121.4 . . ?
B4_2 B5_2 H5_2 121.7 . . ?
B10_2 B5_2 H5_2 121.5 . . ?
B1_2 B5_2 H5_2 122.0 . . ?
N1_2 C6_2 B11_2 163.2(2) . . ?
C2_2 B6_2 B7_2 59.33(12) . . ?
C2_2 B6_2 B9_2 58.88(12) . . ?
B7_2 B6_2 B9_2 107.83(16) . . ?
C2_2 B6_2 B2_2 105.58(16) . . ?
B7_2 B6_2 B2_2 107.83(16) . . ?
B9_2 B6_2 B2_2 59.83(14) . . ?
C2_2 B6_2 B3_2 105.99(16) . . ?
B7_2 B6_2 B3_2 59.89(13) . . ?
B9_2 B6_2 B3_2 107.99(17) . . ?
B2_2 B6_2 B3_2 60.13(13) . . ?
C2_2 B6_2 H6_2 123.7 . . ?
B7_2 B6_2 H6_2 121.6 . . ?
B9_2 B6_2 H6_2 121.7 . . ?
B2_2 B6_2 H6_2 122.3 . . ?
B3_2 B6_2 H6_2 122.0 . . ?
N1_2 C7_2 C12_2 118.14(17) . . ?
N1_2 C7_2 C8_2 118.06(16) . . ?
C12_2 C7_2 C8_2 123.80(17) . . ?
C1_2 B7_2 C2_2 58.64(11) . . ?
C1_2 B7_2 B3_2 105.42(16) . . ?
C2_2 B7_2 B3_2 105.46(16) . . ?
C1_2 B7_2 B6_2 105.47(16) . . ?
C2_2 B7_2 B6_2 58.37(12) . . ?
B3_2 B7_2 B6_2 60.17(13) . . ?
C1_2 B7_2 B8_2 58.66(12) . . ?
C2_2 B7_2 B8_2 105.92(16) . . ?
B3_2 B7_2 B8_2 60.14(13) . . ?
B6_2 B7_2 B8_2 108.11(16) . . ?
C1_2 B7_2 H7_2 123.8 . . ?
C2_2 B7_2 H7_2 123.7 . . ?
B3_2 B7_2 H7_2 122.7 . . ?
B6_2 B7_2 H7_2 122.2 . . ?
B8_2 B7_2 H7_2 121.9 . . ?
C9_2 C8_2 C7_2 115.72(17) . . ?
C9_2 C8_2 C17_2 120.77(17) . . ?
C7_2 C8_2 C17_2 123.51(17) . . ?
C1_2 B8_2 B5_2 58.67(12) . . ?
C1_2 B8_2 B7_2 58.83(12) . . ?
B5_2 B8_2 B7_2 107.67(16) . . ?
C1_2 B8_2 B1_2 105.35(16) . . ?
B5_2 B8_2 B1_2 60.11(13) . . ?
B7_2 B8_2 B1_2 108.08(16) . . ?
C1_2 B8_2 B3_2 105.35(15) . . ?
B5_2 B8_2 B3_2 108.26(16) . . ?
B7_2 B8_2 B3_2 59.88(13) . . ?
B1_2 B8_2 B3_2 60.38(13) . . ?
C1_2 B8_2 H8_2 124.3 . . ?
B5_2 B8_2 H8_2 121.6 . . ?
B7_2 B8_2 H8_2 121.7 . . ?
B1_2 B8_2 H8_2 122.0 . . ?
B3_2 B8_2 H8_2 122.0 . . ?
C8_2 C9_2 C10_2 123.31(18) . . ?
C8_2 C9_2 H9_2 118.3 . . ?
C10_2 C9_2 H9_2 118.3 . . ?
C2_2 B9_2 B10_2 59.02(12) . . ?
C2_2 B9_2 B2_2 105.59(16) . . ?
B10_2 B9_2 B2_2 108.38(17) . . ?
C2_2 B9_2 B4_2 106.11(15) . . ?
B10_2 B9_2 B4_2 60.31(13) . . ?
B2_2 B9_2 B4_2 60.51(14) . . ?
C2_2 B9_2 B6_2 58.55(13) . . ?
B10_2 B9_2 B6_2 107.67(16) . . ?
B2_2 B9_2 B6_2 60.16(13) . . ?
B4_2 B9_2 B6_2 108.59(17) . . ?
C2_2 B9_2 H9A_2 124.1 . . ?
B10_2 B9_2 H9A_2 121.5 . . ?
B2_2 B9_2 H9A_2 121.9 . . ?
B4_2 B9_2 H9A_2 121.5 . . ?
B6_2 B9_2 H9A_2 121.7 . . ?
C11_2 C10_2 C9_2 118.02(18) . . ?
C11_2 C10_2 C19_2 121.97(17) . . ?
C9_2 C10_2 C19_2 120.01(17) . . ?
C1_2 B10_2 C2_2 58.82(12) . . ?
C1_2 B10_2 B9_2 105.82(16) . . ?
C2_2 B10_2 B9_2 58.87(13) . . ?
C1_2 B10_2 B5_2 58.52(12) . . ?
C2_2 B10_2 B5_2 105.96(16) . . ?
B9_2 B10_2 B5_2 107.77(17) . . ?
C1_2 B10_2 B4_2 105.25(16) . . ?
C2_2 B10_2 B4_2 105.77(16) . . ?
B9_2 B10_2 B4_2 60.02(13) . . ?
B5_2 B10_2 B4_2 59.81(13) . . ?
C1_2 B10_2 H10_2 123.7 . . ?
C2_2 B10_2 H10_2 123.3 . . ?
B9_2 B10_2 H10_2 122.1 . . ?
B5_2 B10_2 H10_2 122.2 . . ?
B4_2 B10_2 H10_2 122.8 . . ?
C10_2 C11_2 C12_2 123.05(18) . . ?
C10_2 C11_2 H11_2 118.5 . . ?
C12_2 C11_2 H11_2 118.5 . . ?
N2_2 B11_2 C1_2 129.7(2) . . ?
N2_2 B11_2 C6_2 114.78(18) . . ?
C1_2 B11_2 C6_2 115.47(17) . . ?
C11_2 C12_2 C7_2 116.09(17) . . ?
C11_2 C12_2 C21_2 120.35(17) . . ?
C7_2 C12_2 C21_2 123.55(17) . . ?
Si1_2 C13_2 H13A_2 109.5 . . ?
Si1_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
Si1_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
Si1_2 C14_2 H14A_2 109.5 . . ?
Si1_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
Si1_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
Si2_2 C15_2 H15A_2 109.5 . . ?
Si2_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
Si2_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
Si2_2 C16_2 H16A_2 109.5 . . ?
Si2_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
Si2_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C18_2 C17_2 C23_2 106.00(17) . . ?
C18_2 C17_2 C8_2 111.42(16) . . ?
C23_2 C17_2 C8_2 110.94(17) . . ?
C18_2 C17_2 C24_2 106.72(17) . . ?
C23_2 C17_2 C24_2 111.10(17) . . ?
C8_2 C17_2 C24_2 110.50(16) . . ?
C17_2 C18_2 H18A_2 109.5 . . ?
C17_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
C17_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
C20_2 C19_2 C25_2 108.33(19) . . ?
C20_2 C19_2 C10_2 112.14(17) . . ?
C25_2 C19_2 C10_2 109.81(17) . . ?
C20_2 C19_2 C26_2 108.24(17) . . ?
C25_2 C19_2 C26_2 109.47(18) . . ?
C10_2 C19_2 C26_2 108.82(17) . . ?
C19_2 C20_2 H20A_2 109.5 . . ?
C19_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C19_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
C22_2 C21_2 C12_2 111.02(15) . . ?
C22_2 C21_2 C28_2 111.43(16) . . ?
C12_2 C21_2 C28_2 110.08(16) . . ?
C22_2 C21_2 C27_2 106.07(17) . . ?
C12_2 C21_2 C27_2 111.21(16) . . ?
C28_2 C21_2 C27_2 106.89(16) . . ?
C21_2 C22_2 H22A_2 109.5 . . ?
C21_2 C22_2 H22B_2 109.5 . . ?
H22A_2 C22_2 H22B_2 109.5 . . ?
C21_2 C22_2 H22C_2 109.5 . . ?
H22A_2 C22_2 H22C_2 109.5 . . ?
H22B_2 C22_2 H22C_2 109.5 . . ?
C17_2 C23_2 H23A_2 109.5 . . ?
C17_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C17_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
C17_2 C24_2 H24A_2 109.5 . . ?
C17_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
C17_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
C19_2 C25_2 H25A_2 109.5 . . ?
C19_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25B_2 109.5 . . ?
C19_2 C25_2 H25C_2 109.5 . . ?
H25A_2 C25_2 H25C_2 109.5 . . ?
H25B_2 C25_2 H25C_2 109.5 . . ?
C19_2 C26_2 H26A_2 109.5 . . ?
C19_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
C19_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C21_2 C27_2 H27A_2 109.5 . . ?
C21_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
C21_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
C21_2 C28_2 H28A_2 109.5 . . ?
C21_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
C21_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?

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
C3_1 Si1_1 N1_1 B11_1 16.7(6) . . . . ?
C13_1 Si1_1 N1_1 B11_1 135.5(6) . . . . ?
C12_1 Si1_1 N1_1 B11_1 -106.0(6) . . . . ?
B11_1 C1_1 C2_1 B7_1 141.62(18) . . . . ?
B9_1 C1_1 C2_1 B7_1 0.3(2) . . . . ?
B6_1 C1_1 C2_1 B7_1 -67.2(2) . . . . ?
B10_1 C1_1 C2_1 B7_1 -106.06(18) . . . . ?
B8_1 C1_1 C2_1 B7_1 39.16(16) . . . . ?
B11_1 C1_1 C2_1 B5_1 -151.69(18) . . . . ?
B9_1 C1_1 C2_1 B5_1 66.9(2) . . . . ?
B6_1 C1_1 C2_1 B5_1 -0.5(2) . . . . ?
B10_1 C1_1 C2_1 B5_1 -39.37(17) . . . . ?
B8_1 C1_1 C2_1 B5_1 105.86(18) . . . . ?
B11_1 C1_1 C2_1 B10_1 -112.3(2) . . . . ?
B9_1 C1_1 C2_1 B10_1 106.32(18) . . . . ?
B6_1 C1_1 C2_1 B10_1 38.85(16) . . . . ?
B8_1 C1_1 C2_1 B10_1 145.23(16) . . . . ?
B11_1 C1_1 C2_1 B8_1 102.5(2) . . . . ?
B9_1 C1_1 C2_1 B8_1 -38.91(16) . . . . ?
B6_1 C1_1 C2_1 B8_1 -106.38(17) . . . . ?
B10_1 C1_1 C2_1 B8_1 -145.23(16) . . . . ?
B11_1 C1_1 C2_1 Si2_1 -4.2(3) . . . . ?
B9_1 C1_1 C2_1 Si2_1 -145.56(15) . . . . ?
B6_1 C1_1 C2_1 Si2_1 146.97(15) . . . . ?
B10_1 C1_1 C2_1 Si2_1 108.12(18) . . . . ?
B8_1 C1_1 C2_1 Si2_1 -106.65(17) . . . . ?
B3_1 B1_1 B2_1 B8_1 100.7(2) . . . . ?
B9_1 B1_1 B2_1 B8_1 -37.61(17) . . . . ?
B6_1 B1_1 B2_1 B8_1 -0.2(3) . . . . ?
B4_1 B1_1 B2_1 B8_1 62.8(2) . . . . ?
B3_1 B1_1 B2_1 B9_1 138.30(18) . . . . ?
B6_1 B1_1 B2_1 B9_1 37.38(17) . . . . ?
B4_1 B1_1 B2_1 B9_1 100.38(18) . . . . ?
B3_1 B1_1 B2_1 B7_1 37.37(17) . . . . ?
B9_1 B1_1 B2_1 B7_1 -100.93(18) . . . . ?
B6_1 B1_1 B2_1 B7_1 -63.5(2) . . . . ?
B4_1 B1_1 B2_1 B7_1 -0.6(2) . . . . ?
B9_1 B1_1 B2_1 B3_1 -138.30(18) . . . . ?
B6_1 B1_1 B2_1 B3_1 -100.9(2) . . . . ?
B4_1 B1_1 B2_1 B3_1 -37.93(17) . . . . ?
B9_1 B1_1 B3_1 B5_1 -63.5(2) . . . . ?
B6_1 B1_1 B3_1 B5_1 -0.1(2) . . . . ?
B2_1 B1_1 B3_1 B5_1 -100.65(19) . . . . ?
B4_1 B1_1 B3_1 B5_1 37.29(17) . . . . ?
B9_1 B1_1 B3_1 B7_1 -0.1(2) . . . . ?
B6_1 B1_1 B3_1 B7_1 63.2(2) . . . . ?
B2_1 B1_1 B3_1 B7_1 -37.35(17) . . . . ?
B4_1 B1_1 B3_1 B7_1 100.6(2) . . . . ?
B9_1 B1_1 B3_1 B2_1 37.20(17) . . . . ?
B6_1 B1_1 B3_1 B2_1 100.57(18) . . . . ?
B4_1 B1_1 B3_1 B2_1 137.94(18) . . . . ?
B9_1 B1_1 B3_1 B4_1 -100.74(18) . . . . ?
B6_1 B1_1 B3_1 B4_1 -37.37(16) . . . . ?
B2_1 B1_1 B3_1 B4_1 -137.94(18) . . . . ?
B8_1 B2_1 B3_1 B5_1 0.0(2) . . . . ?
B9_1 B2_1 B3_1 B5_1 63.5(2) . . . . ?
B7_1 B2_1 B3_1 B5_1 -37.45(16) . . . . ?
B1_1 B2_1 B3_1 B5_1 100.62(19) . . . . ?
B8_1 B2_1 B3_1 B1_1 -100.62(18) . . . . ?
B9_1 B2_1 B3_1 B1_1 -37.10(16) . . . . ?
B7_1 B2_1 B3_1 B1_1 -138.07(18) . . . . ?
B8_1 B2_1 B3_1 B7_1 37.45(16) . . . . ?
B9_1 B2_1 B3_1 B7_1 100.97(19) . . . . ?
B1_1 B2_1 B3_1 B7_1 138.07(18) . . . . ?
B8_1 B2_1 B3_1 B4_1 -63.0(2) . . . . ?
B9_1 B2_1 B3_1 B4_1 0.5(2) . . . . ?
B7_1 B2_1 B3_1 B4_1 -100.4(2) . . . . ?
B1_1 B2_1 B3_1 B4_1 37.64(16) . . . . ?
B3_1 B1_1 B4_1 B6_1 -137.95(17) . . . . ?
B9_1 B1_1 B4_1 B6_1 -36.88(16) . . . . ?
B2_1 B1_1 B4_1 B6_1 -100.15(18) . . . . ?
B3_1 B1_1 B4_1 B5_1 -37.16(16) . . . . ?
B9_1 B1_1 B4_1 B5_1 63.9(2) . . . . ?
B6_1 B1_1 B4_1 B5_1 100.78(18) . . . . ?
B2_1 B1_1 B4_1 B5_1 0.6(2) . . . . ?
B3_1 B1_1 B4_1 B10_1 -100.20(18) . . . . ?
B9_1 B1_1 B4_1 B10_1 0.9(2) . . . . ?
B6_1 B1_1 B4_1 B10_1 37.74(16) . . . . ?
B2_1 B1_1 B4_1 B10_1 -62.4(2) . . . . ?
B9_1 B1_1 B4_1 B3_1 101.06(19) . . . . ?
B6_1 B1_1 B4_1 B3_1 137.95(17) . . . . ?
B2_1 B1_1 B4_1 B3_1 37.80(16) . . . . ?
B5_1 B3_1 B4_1 B6_1 -100.59(18) . . . . ?
B1_1 B3_1 B4_1 B6_1 37.41(16) . . . . ?
B7_1 B3_1 B4_1 B6_1 -63.4(2) . . . . ?
B2_1 B3_1 B4_1 B6_1 -0.3(2) . . . . ?
B1_1 B3_1 B4_1 B5_1 138.00(18) . . . . ?
B7_1 B3_1 B4_1 B5_1 37.18(17) . . . . ?
B2_1 B3_1 B4_1 B5_1 100.31(19) . . . . ?
B5_1 B3_1 B4_1 B10_1 -37.53(17) . . . . ?
B1_1 B3_1 B4_1 B10_1 100.47(18) . . . . ?
B7_1 B3_1 B4_1 B10_1 -0.4(2) . . . . ?
B2_1 B3_1 B4_1 B10_1 62.8(2) . . . . ?
B5_1 B3_1 B4_1 B1_1 -138.00(18) . . . . ?
B7_1 B3_1 B4_1 B1_1 -100.8(2) . . . . ?
B2_1 B3_1 B4_1 B1_1 -37.69(17) . . . . ?
C1_1 C2_1 B5_1 B10_1 38.65(16) . . . . ?
B7_1 C2_1 B5_1 B10_1 141.37(19) . . . . ?
B8_1 C2_1 B5_1 B10_1 103.91(18) . . . . ?
Si2_1 C2_1 B5_1 B10_1 -110.18(17) . . . . ?
C1_1 C2_1 B5_1 B3_1 -63.7(2) . . . . ?
B7_1 C2_1 B5_1 B3_1 38.97(17) . . . . ?
B10_1 C2_1 B5_1 B3_1 -102.39(19) . . . . ?
B8_1 C2_1 B5_1 B3_1 1.5(2) . . . . ?
Si2_1 C2_1 B5_1 B3_1 147.42(15) . . . . ?
C1_1 C2_1 B5_1 B4_1 -0.2(2) . . . . ?
B7_1 C2_1 B5_1 B4_1 102.5(2) . . . . ?
B10_1 C2_1 B5_1 B4_1 -38.90(17) . . . . ?
B8_1 C2_1 B5_1 B4_1 65.0(2) . . . . ?
Si2_1 C2_1 B5_1 B4_1 -149.08(16) . . . . ?
C1_1 C2_1 B5_1 B7_1 -102.71(18) . . . . ?
B10_1 C2_1 B5_1 B7_1 -141.37(19) . . . . ?
B8_1 C2_1 B5_1 B7_1 -37.46(17) . . . . ?
Si2_1 C2_1 B5_1 B7_1 108.45(17) . . . . ?
B1_1 B3_1 B5_1 C2_1 62.6(2) . . . . ?
B7_1 B3_1 B5_1 C2_1 -38.23(16) . . . . ?
B2_1 B3_1 B5_1 C2_1 -0.9(2) . . . . ?
B4_1 B3_1 B5_1 C2_1 100.10(18) . . . . ?
B1_1 B3_1 B5_1 B10_1 0.5(2) . . . . ?
B7_1 B3_1 B5_1 B10_1 -100.40(18) . . . . ?
B2_1 B3_1 B5_1 B10_1 -63.0(2) . . . . ?
B4_1 B3_1 B5_1 B10_1 37.94(17) . . . . ?
B1_1 B3_1 B5_1 B4_1 -37.48(17) . . . . ?
B7_1 B3_1 B5_1 B4_1 -138.34(18) . . . . ?
B2_1 B3_1 B5_1 B4_1 -100.98(19) . . . . ?
B1_1 B3_1 B5_1 B7_1 100.86(19) . . . . ?
B2_1 B3_1 B5_1 B7_1 37.35(16) . . . . ?
B4_1 B3_1 B5_1 B7_1 138.34(18) . . . . ?
B6_1 B4_1 B5_1 C2_1 0.9(2) . . . . ?
B10_1 B4_1 B5_1 C2_1 38.43(17) . . . . ?
B1_1 B4_1 B5_1 C2_1 -62.3(2) . . . . ?
B3_1 B4_1 B5_1 C2_1 -99.33(19) . . . . ?
B6_1 B4_1 B5_1 B10_1 -37.54(17) . . . . ?
B1_1 B4_1 B5_1 B10_1 -100.68(18) . . . . ?
B3_1 B4_1 B5_1 B10_1 -137.76(19) . . . . ?
B6_1 B4_1 B5_1 B3_1 100.22(19) . . . . ?
B10_1 B4_1 B5_1 B3_1 137.76(19) . . . . ?
B1_1 B4_1 B5_1 B3_1 37.08(16) . . . . ?
B6_1 B4_1 B5_1 B7_1 62.7(2) . . . . ?
B10_1 B4_1 B5_1 B7_1 100.20(18) . . . . ?
B1_1 B4_1 B5_1 B7_1 -0.5(2) . . . . ?
B3_1 B4_1 B5_1 B7_1 -37.56(17) . . . . ?
B11_1 C1_1 B6_1 B4_1 151.57(18) . . . . ?
C2_1 C1_1 B6_1 B4_1 1.1(2) . . . . ?
B9_1 C1_1 B6_1 B4_1 -102.40(18) . . . . ?
B10_1 C1_1 B6_1 B4_1 39.31(16) . . . . ?
B8_1 C1_1 B6_1 B4_1 -65.3(2) . . . . ?
B11_1 C1_1 B6_1 B10_1 112.3(2) . . . . ?
C2_1 C1_1 B6_1 B10_1 -38.25(16) . . . . ?
B9_1 C1_1 B6_1 B10_1 -141.71(17) . . . . ?
B8_1 C1_1 B6_1 B10_1 -104.56(18) . . . . ?
B11_1 C1_1 B6_1 B9_1 -106.0(2) . . . . ?
C2_1 C1_1 B6_1 B9_1 103.46(17) . . . . ?
B10_1 C1_1 B6_1 B9_1 141.71(17) . . . . ?
B8_1 C1_1 B6_1 B9_1 37.15(16) . . . . ?
B11_1 C1_1 B6_1 B1_1 -145.36(18) . . . . ?
C2_1 C1_1 B6_1 B1_1 64.1(2) . . . . ?
B9_1 C1_1 B6_1 B1_1 -39.32(16) . . . . ?
B10_1 C1_1 B6_1 B1_1 102.39(18) . . . . ?
B8_1 C1_1 B6_1 B1_1 -2.2(2) . . . . ?
B5_1 B4_1 B6_1 C1_1 -1.2(2) . . . . ?
B10_1 B4_1 B6_1 C1_1 -38.73(16) . . . . ?
B1_1 B4_1 B6_1 C1_1 98.83(18) . . . . ?
B3_1 B4_1 B6_1 C1_1 61.7(2) . . . . ?
B5_1 B4_1 B6_1 B10_1 37.54(17) . . . . ?
B1_1 B4_1 B6_1 B10_1 137.56(18) . . . . ?
B3_1 B4_1 B6_1 B10_1 100.38(19) . . . . ?
B5_1 B4_1 B6_1 B9_1 -62.9(2) . . . . ?
B10_1 B4_1 B6_1 B9_1 -100.46(19) . . . . ?
B1_1 B4_1 B6_1 B9_1 37.09(16) . . . . ?
B3_1 B4_1 B6_1 B9_1 -0.1(2) . . . . ?
B5_1 B4_1 B6_1 B1_1 -100.0(2) . . . . ?
B10_1 B4_1 B6_1 B1_1 -137.56(18) . . . . ?
B3_1 B4_1 B6_1 B1_1 -37.18(16) . . . . ?
B3_1 B1_1 B6_1 C1_1 -62.2(2) . . . . ?
B9_1 B1_1 B6_1 C1_1 38.70(15) . . . . ?
B2_1 B1_1 B6_1 C1_1 1.4(2) . . . . ?
B4_1 B1_1 B6_1 C1_1 -100.00(17) . . . . ?
B3_1 B1_1 B6_1 B4_1 37.79(17) . . . . ?
B9_1 B1_1 B6_1 B4_1 138.70(18) . . . . ?
B2_1 B1_1 B6_1 B4_1 101.4(2) . . . . ?
B3_1 B1_1 B6_1 B10_1 -0.3(2) . . . . ?
B9_1 B1_1 B6_1 B10_1 100.59(19) . . . . ?
B2_1 B1_1 B6_1 B10_1 63.3(2) . . . . ?
B4_1 B1_1 B6_1 B10_1 -38.11(16) . . . . ?
B3_1 B1_1 B6_1 B9_1 -100.91(19) . . . . ?
B2_1 B1_1 B6_1 B9_1 -37.31(18) . . . . ?
B4_1 B1_1 B6_1 B9_1 -138.70(18) . . . . ?
N2_1 C6_1 C7_1 C8_1 -178.77(17) . . . . ?
C11_1 C6_1 C7_1 C8_1 0.7(3) . . . . ?
N2_1 C6_1 C7_1 C16_1 2.2(3) . . . . ?
C11_1 C6_1 C7_1 C16_1 -178.38(18) . . . . ?
C1_1 C2_1 B7_1 B8_1 -38.46(15) . . . . ?
B5_1 C2_1 B7_1 B8_1 -140.62(18) . . . . ?
B10_1 C2_1 B7_1 B8_1 -103.79(18) . . . . ?
Si2_1 C2_1 B7_1 B8_1 109.17(17) . . . . ?
C1_1 C2_1 B7_1 B5_1 102.17(17) . . . . ?
B10_1 C2_1 B7_1 B5_1 36.84(18) . . . . ?
B8_1 C2_1 B7_1 B5_1 140.62(18) . . . . ?
Si2_1 C2_1 B7_1 B5_1 -110.20(17) . . . . ?
C1_1 C2_1 B7_1 B2_1 0.5(2) . . . . ?
B5_1 C2_1 B7_1 B2_1 -101.69(19) . . . . ?
B10_1 C2_1 B7_1 B2_1 -64.8(2) . . . . ?
B8_1 C2_1 B7_1 B2_1 38.94(16) . . . . ?
Si2_1 C2_1 B7_1 B2_1 148.11(15) . . . . ?
C1_1 C2_1 B7_1 B3_1 63.4(2) . . . . ?
B5_1 C2_1 B7_1 B3_1 -38.77(17) . . . . ?
B10_1 C2_1 B7_1 B3_1 -1.9(2) . . . . ?
B8_1 C2_1 B7_1 B3_1 101.9(2) . . . . ?
Si2_1 C2_1 B7_1 B3_1 -148.98(16) . . . . ?
B10_1 B5_1 B7_1 C2_1 -34.27(16) . . . . ?
B3_1 B5_1 B7_1 C2_1 -135.80(18) . . . . ?
B4_1 B5_1 B7_1 C2_1 -98.01(18) . . . . ?
C2_1 B5_1 B7_1 B8_1 34.99(16) . . . . ?
B10_1 B5_1 B7_1 B8_1 0.7(2) . . . . ?
B3_1 B5_1 B7_1 B8_1 -100.8(2) . . . . ?
B4_1 B5_1 B7_1 B8_1 -63.0(2) . . . . ?
C2_1 B5_1 B7_1 B2_1 98.15(18) . . . . ?
B10_1 B5_1 B7_1 B2_1 63.9(2) . . . . ?
B3_1 B5_1 B7_1 B2_1 -37.65(16) . . . . ?
B4_1 B5_1 B7_1 B2_1 0.1(2) . . . . ?
C2_1 B5_1 B7_1 B3_1 135.80(18) . . . . ?
B10_1 B5_1 B7_1 B3_1 101.5(2) . . . . ?
B4_1 B5_1 B7_1 B3_1 37.79(17) . . . . ?
B8_1 B2_1 B7_1 C2_1 -38.74(16) . . . . ?
B9_1 B2_1 B7_1 C2_1 -1.0(2) . . . . ?
B1_1 B2_1 B7_1 C2_1 62.1(2) . . . . ?
B3_1 B2_1 B7_1 C2_1 99.35(19) . . . . ?
B9_1 B2_1 B7_1 B8_1 37.73(16) . . . . ?
B1_1 B2_1 B7_1 B8_1 100.89(18) . . . . ?
B3_1 B2_1 B7_1 B8_1 138.08(18) . . . . ?
B8_1 B2_1 B7_1 B5_1 -100.63(18) . . . . ?
B9_1 B2_1 B7_1 B5_1 -62.9(2) . . . . ?
B1_1 B2_1 B7_1 B5_1 0.3(2) . . . . ?
B3_1 B2_1 B7_1 B5_1 37.45(16) . . . . ?
B8_1 B2_1 B7_1 B3_1 -138.08(18) . . . . ?
B9_1 B2_1 B7_1 B3_1 -100.35(19) . . . . ?
B1_1 B2_1 B7_1 B3_1 -37.20(16) . . . . ?
B5_1 B3_1 B7_1 C2_1 38.37(16) . . . . ?
B1_1 B3_1 B7_1 C2_1 -62.1(2) . . . . ?
B2_1 B3_1 B7_1 C2_1 -99.63(19) . . . . ?
B4_1 B3_1 B7_1 C2_1 1.3(2) . . . . ?
B5_1 B3_1 B7_1 B8_1 100.64(19) . . . . ?
B1_1 B3_1 B7_1 B8_1 0.2(3) . . . . ?
B2_1 B3_1 B7_1 B8_1 -37.36(17) . . . . ?
B4_1 B3_1 B7_1 B8_1 63.6(2) . . . . ?
B1_1 B3_1 B7_1 B5_1 -100.5(2) . . . . ?
B2_1 B3_1 B7_1 B5_1 -138.00(18) . . . . ?
B4_1 B3_1 B7_1 B5_1 -37.03(17) . . . . ?
B5_1 B3_1 B7_1 B2_1 138.00(18) . . . . ?
B1_1 B3_1 B7_1 B2_1 37.54(17) . . . . ?
B4_1 B3_1 B7_1 B2_1 101.0(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.1(3) . . . . ?
C16_1 C7_1 C8_1 C9_1 179.22(18) . . . . ?
B11_1 C1_1 B8_1 C2_1 -112.42(18) . . . . ?
B9_1 C1_1 B8_1 C2_1 138.54(16) . . . . ?
B6_1 C1_1 B8_1 C2_1 101.34(17) . . . . ?
B10_1 C1_1 B8_1 C2_1 32.78(15) . . . . ?
B11_1 C1_1 B8_1 B2_1 148.28(17) . . . . ?
C2_1 C1_1 B8_1 B2_1 -99.30(18) . . . . ?
B9_1 C1_1 B8_1 B2_1 39.24(16) . . . . ?
B6_1 C1_1 B8_1 B2_1 2.0(2) . . . . ?
B10_1 C1_1 B8_1 B2_1 -66.5(2) . . . . ?
B11_1 C1_1 B8_1 B7_1 -148.99(17) . . . . ?
C2_1 C1_1 B8_1 B7_1 -36.57(15) . . . . ?
B9_1 C1_1 B8_1 B7_1 101.97(18) . . . . ?
B6_1 C1_1 B8_1 B7_1 64.8(2) . . . . ?
B10_1 C1_1 B8_1 B7_1 -3.8(2) . . . . ?
B11_1 C1_1 B8_1 B9_1 109.04(18) . . . . ?
C2_1 C1_1 B8_1 B9_1 -138.54(16) . . . . ?
B6_1 C1_1 B8_1 B9_1 -37.20(16) . . . . ?
B10_1 C1_1 B8_1 B9_1 -105.76(18) . . . . ?
B7_1 C2_1 B8_1 C1_1 -137.72(16) . . . . ?
B5_1 C2_1 B8_1 C1_1 -100.14(17) . . . . ?
B10_1 C2_1 B8_1 C1_1 -32.38(15) . . . . ?
Si2_1 C2_1 B8_1 C1_1 113.67(15) . . . . ?
C1_1 C2_1 B8_1 B2_1 98.62(17) . . . . ?
B7_1 C2_1 B8_1 B2_1 -39.10(16) . . . . ?
B5_1 C2_1 B8_1 B2_1 -1.5(2) . . . . ?
B10_1 C2_1 B8_1 B2_1 66.2(2) . . . . ?
Si2_1 C2_1 B8_1 B2_1 -147.71(14) . . . . ?
C1_1 C2_1 B8_1 B7_1 137.72(16) . . . . ?
B5_1 C2_1 B8_1 B7_1 37.59(17) . . . . ?
B10_1 C2_1 B8_1 B7_1 105.34(18) . . . . ?
Si2_1 C2_1 B8_1 B7_1 -108.61(16) . . . . ?
C1_1 C2_1 B8_1 B9_1 35.93(14) . . . . ?
B7_1 C2_1 B8_1 B9_1 -101.79(18) . . . . ?
B5_1 C2_1 B8_1 B9_1 -64.2(2) . . . . ?
B10_1 C2_1 B8_1 B9_1 3.6(2) . . . . ?
Si2_1 C2_1 B8_1 B9_1 149.60(14) . . . . ?
B9_1 B2_1 B8_1 C1_1 -38.48(15) . . . . ?
B7_1 B2_1 B8_1 C1_1 99.37(18) . . . . ?
B1_1 B2_1 B8_1 C1_1 -1.0(2) . . . . ?
B3_1 B2_1 B8_1 C1_1 61.9(2) . . . . ?
B9_1 B2_1 B8_1 C2_1 -99.53(17) . . . . ?
B7_1 B2_1 B8_1 C2_1 38.32(15) . . . . ?
B1_1 B2_1 B8_1 C2_1 -62.1(2) . . . . ?
B3_1 B2_1 B8_1 C2_1 0.9(2) . . . . ?
B9_1 B2_1 B8_1 B7_1 -137.85(18) . . . . ?
B1_1 B2_1 B8_1 B7_1 -100.4(2) . . . . ?
B3_1 B2_1 B8_1 B7_1 -37.44(17) . . . . ?
B7_1 B2_1 B8_1 B9_1 137.85(18) . . . . ?
B1_1 B2_1 B8_1 B9_1 37.45(18) . . . . ?
B3_1 B2_1 B8_1 B9_1 100.41(19) . . . . ?
C2_1 B7_1 B8_1 C1_1 36.58(14) . . . . ?
B5_1 B7_1 B8_1 C1_1 1.7(2) . . . . ?
B2_1 B7_1 B8_1 C1_1 -99.04(17) . . . . ?
B3_1 B7_1 B8_1 C1_1 -61.5(2) . . . . ?
B5_1 B7_1 B8_1 C2_1 -34.83(16) . . . . ?
B2_1 B7_1 B8_1 C2_1 -135.62(18) . . . . ?
B3_1 B7_1 B8_1 C2_1 -98.04(19) . . . . ?
C2_1 B7_1 B8_1 B2_1 135.62(18) . . . . ?
B5_1 B7_1 B8_1 B2_1 100.8(2) . . . . ?
B3_1 B7_1 B8_1 B2_1 37.58(18) . . . . ?
C2_1 B7_1 B8_1 B9_1 97.90(18) . . . . ?
B5_1 B7_1 B8_1 B9_1 63.1(2) . . . . ?
B2_1 B7_1 B8_1 B9_1 -37.72(16) . . . . ?
B3_1 B7_1 B8_1 B9_1 -0.1(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.9(3) . . . . ?
C7_1 C8_1 C9_1 C18_1 178.86(19) . . . . ?
B11_1 C1_1 B9_1 B6_1 114.09(19) . . . . ?
C2_1 C1_1 B9_1 B6_1 -103.16(17) . . . . ?
B10_1 C1_1 B9_1 B6_1 -36.81(16) . . . . ?
B8_1 C1_1 B9_1 B6_1 -141.42(16) . . . . ?
B11_1 C1_1 B9_1 B2_1 -143.61(18) . . . . ?
C2_1 C1_1 B9_1 B2_1 -0.9(2) . . . . ?
B6_1 C1_1 B9_1 B2_1 102.29(17) . . . . ?
B10_1 C1_1 B9_1 B2_1 65.5(2) . . . . ?
B8_1 C1_1 B9_1 B2_1 -39.12(15) . . . . ?
B11_1 C1_1 B9_1 B1_1 153.47(17) . . . . ?
C2_1 C1_1 B9_1 B1_1 -63.8(2) . . . . ?
B6_1 C1_1 B9_1 B1_1 39.38(15) . . . . ?
B10_1 C1_1 B9_1 B1_1 2.6(2) . . . . ?
B8_1 C1_1 B9_1 B1_1 -102.04(18) . . . . ?
B11_1 C1_1 B9_1 B8_1 -104.49(19) . . . . ?
C2_1 C1_1 B9_1 B8_1 38.25(15) . . . . ?
B6_1 C1_1 B9_1 B8_1 141.42(16) . . . . ?
B10_1 C1_1 B9_1 B8_1 104.60(18) . . . . ?
B4_1 B6_1 B9_1 C1_1 97.80(18) . . . . ?
B10_1 B6_1 B9_1 C1_1 33.95(15) . . . . ?
B1_1 B6_1 B9_1 C1_1 135.11(17) . . . . ?
C1_1 B6_1 B9_1 B2_1 -97.38(18) . . . . ?
B4_1 B6_1 B9_1 B2_1 0.4(2) . . . . ?
B10_1 B6_1 B9_1 B2_1 -63.4(2) . . . . ?
B1_1 B6_1 B9_1 B2_1 37.73(17) . . . . ?
C1_1 B6_1 B9_1 B1_1 -135.11(17) . . . . ?
B4_1 B6_1 B9_1 B1_1 -37.31(17) . . . . ?
B10_1 B6_1 B9_1 B1_1 -101.16(18) . . . . ?
C1_1 B6_1 B9_1 B8_1 -34.19(14) . . . . ?
B4_1 B6_1 B9_1 B8_1 63.6(2) . . . . ?
B10_1 B6_1 B9_1 B8_1 -0.2(2) . . . . ?
B1_1 B6_1 B9_1 B8_1 100.92(18) . . . . ?
B8_1 B2_1 B9_1 C1_1 38.80(16) . . . . ?
B7_1 B2_1 B9_1 C1_1 1.1(2) . . . . ?
B1_1 B2_1 B9_1 C1_1 -99.18(18) . . . . ?
B3_1 B2_1 B9_1 C1_1 -62.2(2) . . . . ?
B8_1 B2_1 B9_1 B6_1 100.39(18) . . . . ?
B7_1 B2_1 B9_1 B6_1 62.7(2) . . . . ?
B1_1 B2_1 B9_1 B6_1 -37.59(17) . . . . ?
B3_1 B2_1 B9_1 B6_1 -0.6(2) . . . . ?
B8_1 B2_1 B9_1 B1_1 137.97(19) . . . . ?
B7_1 B2_1 B9_1 B1_1 100.3(2) . . . . ?
B3_1 B2_1 B9_1 B1_1 37.00(17) . . . . ?
B7_1 B2_1 B9_1 B8_1 -37.65(16) . . . . ?
B1_1 B2_1 B9_1 B8_1 -137.97(19) . . . . ?
B3_1 B2_1 B9_1 B8_1 -101.0(2) . . . . ?
B3_1 B1_1 B9_1 C1_1 62.0(2) . . . . ?
B6_1 B1_1 B9_1 C1_1 -38.73(15) . . . . ?
B2_1 B1_1 B9_1 C1_1 99.34(18) . . . . ?
B4_1 B1_1 B9_1 C1_1 -2.0(2) . . . . ?
B3_1 B1_1 B9_1 B6_1 100.7(2) . . . . ?
B2_1 B1_1 B9_1 B6_1 138.07(19) . . . . ?
B4_1 B1_1 B9_1 B6_1 36.72(16) . . . . ?
B3_1 B1_1 B9_1 B2_1 -37.39(18) . . . . ?
B6_1 B1_1 B9_1 B2_1 -138.07(19) . . . . ?
B4_1 B1_1 B9_1 B2_1 -101.4(2) . . . . ?
B3_1 B1_1 B9_1 B8_1 0.1(2) . . . . ?
B6_1 B1_1 B9_1 B8_1 -100.62(18) . . . . ?
B2_1 B1_1 B9_1 B8_1 37.45(17) . . . . ?
B4_1 B1_1 B9_1 B8_1 -63.9(2) . . . . ?
C2_1 B8_1 B9_1 C1_1 -35.98(14) . . . . ?
B2_1 B8_1 B9_1 C1_1 -135.26(18) . . . . ?
B7_1 B8_1 B9_1 C1_1 -97.47(18) . . . . ?
C1_1 B8_1 B9_1 B6_1 34.05(14) . . . . ?
C2_1 B8_1 B9_1 B6_1 -1.9(2) . . . . ?
B2_1 B8_1 B9_1 B6_1 -101.21(19) . . . . ?
B7_1 B8_1 B9_1 B6_1 -63.4(2) . . . . ?
C1_1 B8_1 B9_1 B2_1 135.26(18) . . . . ?
C2_1 B8_1 B9_1 B2_1 99.28(18) . . . . ?
B7_1 B8_1 B9_1 B2_1 37.79(17) . . . . ?
C1_1 B8_1 B9_1 B1_1 97.53(18) . . . . ?
C2_1 B8_1 B9_1 B1_1 61.5(2) . . . . ?
B2_1 B8_1 B9_1 B1_1 -37.74(18) . . . . ?
B7_1 B8_1 B9_1 B1_1 0.1(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 0.8(3) . . . . ?
C18_1 C9_1 C10_1 C11_1 -178.89(18) . . . . ?
B11_1 C1_1 B10_1 C2_1 109.25(19) . . . . ?
B9_1 C1_1 B10_1 C2_1 -101.54(17) . . . . ?
B6_1 C1_1 B10_1 C2_1 -138.47(16) . . . . ?
B8_1 C1_1 B10_1 C2_1 -32.79(15) . . . . ?
B11_1 C1_1 B10_1 B6_1 -112.3(2) . . . . ?
C2_1 C1_1 B10_1 B6_1 138.47(16) . . . . ?
B9_1 C1_1 B10_1 B6_1 36.93(16) . . . . ?
B8_1 C1_1 B10_1 B6_1 105.68(18) . . . . ?
B11_1 C1_1 B10_1 B5_1 146.26(18) . . . . ?
C2_1 C1_1 B10_1 B5_1 37.02(15) . . . . ?
B9_1 C1_1 B10_1 B5_1 -64.5(2) . . . . ?
B6_1 C1_1 B10_1 B5_1 -101.45(18) . . . . ?
B8_1 C1_1 B10_1 B5_1 4.2(2) . . . . ?
B11_1 C1_1 B10_1 B4_1 -151.25(18) . . . . ?
C2_1 C1_1 B10_1 B4_1 99.50(18) . . . . ?
B9_1 C1_1 B10_1 B4_1 -2.0(2) . . . . ?
B6_1 C1_1 B10_1 B4_1 -38.97(15) . . . . ?
B8_1 C1_1 B10_1 B4_1 66.7(2) . . . . ?
B7_1 C2_1 B10_1 C1_1 100.35(18) . . . . ?
B5_1 C2_1 B10_1 C1_1 137.35(17) . . . . ?
B8_1 C2_1 B10_1 C1_1 32.41(15) . . . . ?
Si2_1 C2_1 B10_1 C1_1 -113.18(16) . . . . ?
C1_1 C2_1 B10_1 B6_1 -36.12(14) . . . . ?
B7_1 C2_1 B10_1 B6_1 64.2(2) . . . . ?
B5_1 C2_1 B10_1 B6_1 101.23(19) . . . . ?
B8_1 C2_1 B10_1 B6_1 -3.7(2) . . . . ?
Si2_1 C2_1 B10_1 B6_1 -149.30(14) . . . . ?
C1_1 C2_1 B10_1 B5_1 -137.35(17) . . . . ?
B7_1 C2_1 B10_1 B5_1 -37.00(18) . . . . ?
B8_1 C2_1 B10_1 B5_1 -104.93(19) . . . . ?
Si2_1 C2_1 B10_1 B5_1 109.48(17) . . . . ?
C1_1 C2_1 B10_1 B4_1 -98.63(17) . . . . ?
B7_1 C2_1 B10_1 B4_1 1.7(2) . . . . ?
B5_1 C2_1 B10_1 B4_1 38.72(17) . . . . ?
B8_1 C2_1 B10_1 B4_1 -66.2(2) . . . . ?
Si2_1 C2_1 B10_1 B4_1 148.19(14) . . . . ?
B4_1 B6_1 B10_1 C1_1 -135.48(17) . . . . ?
B9_1 B6_1 B10_1 C1_1 -33.82(15) . . . . ?
B1_1 B6_1 B10_1 C1_1 -97.28(18) . . . . ?
C1_1 B6_1 B10_1 C2_1 36.13(14) . . . . ?
B4_1 B6_1 B10_1 C2_1 -99.35(18) . . . . ?
B9_1 B6_1 B10_1 C2_1 2.3(2) . . . . ?
B1_1 B6_1 B10_1 C2_1 -61.1(2) . . . . ?
C1_1 B6_1 B10_1 B5_1 97.88(18) . . . . ?
B4_1 B6_1 B10_1 B5_1 -37.60(16) . . . . ?
B9_1 B6_1 B10_1 B5_1 64.1(2) . . . . ?
B1_1 B6_1 B10_1 B5_1 0.6(2) . . . . ?
C1_1 B6_1 B10_1 B4_1 135.48(18) . . . . ?
B9_1 B6_1 B10_1 B4_1 101.66(18) . . . . ?
B1_1 B6_1 B10_1 B4_1 38.20(17) . . . . ?
C2_1 B5_1 B10_1 C1_1 -36.96(15) . . . . ?
B3_1 B5_1 B10_1 C1_1 60.8(2) . . . . ?
B4_1 B5_1 B10_1 C1_1 99.03(18) . . . . ?
B7_1 B5_1 B10_1 C1_1 -2.9(2) . . . . ?
B3_1 B5_1 B10_1 C2_1 97.79(19) . . . . ?
B4_1 B5_1 B10_1 C2_1 135.99(19) . . . . ?
B7_1 B5_1 B10_1 C2_1 34.06(17) . . . . ?
C2_1 B5_1 B10_1 B6_1 -98.44(18) . . . . ?
B3_1 B5_1 B10_1 B6_1 -0.7(2) . . . . ?
B4_1 B5_1 B10_1 B6_1 37.54(17) . . . . ?
B7_1 B5_1 B10_1 B6_1 -64.4(2) . . . . ?
C2_1 B5_1 B10_1 B4_1 -135.99(19) . . . . ?
B3_1 B5_1 B10_1 B4_1 -38.20(17) . . . . ?
B7_1 B5_1 B10_1 B4_1 -101.9(2) . . . . ?
B6_1 B4_1 B10_1 C1_1 38.41(15) . . . . ?
B5_1 B4_1 B10_1 C1_1 -99.40(18) . . . . ?
B1_1 B4_1 B10_1 C1_1 0.6(2) . . . . ?
B3_1 B4_1 B10_1 C1_1 -62.0(2) . . . . ?
B6_1 B4_1 B10_1 C2_1 99.62(18) . . . . ?
B5_1 B4_1 B10_1 C2_1 -38.19(16) . . . . ?
B1_1 B4_1 B10_1 C2_1 61.8(2) . . . . ?
B3_1 B4_1 B10_1 C2_1 -0.8(2) . . . . ?
B5_1 B4_1 B10_1 B6_1 -137.81(19) . . . . ?
B1_1 B4_1 B10_1 B6_1 -37.78(16) . . . . ?
B3_1 B4_1 B10_1 B6_1 -100.39(19) . . . . ?
B6_1 B4_1 B10_1 B5_1 137.81(19) . . . . ?
B1_1 B4_1 B10_1 B5_1 100.03(19) . . . . ?
B3_1 B4_1 B10_1 B5_1 37.42(17) . . . . ?
C9_1 C10_1 C11_1 C6_1 -0.1(3) . . . . ?
C9_1 C10_1 C11_1 C20_1 -179.83(18) . . . . ?
N2_1 C6_1 C11_1 C10_1 178.75(17) . . . . ?
C7_1 C6_1 C11_1 C10_1 -0.7(3) . . . . ?
N2_1 C6_1 C11_1 C20_1 -1.5(3) . . . . ?
C7_1 C6_1 C11_1 C20_1 179.04(18) . . . . ?
Si1_1 N1_1 B11_1 C1_1 -159.7(4) . . . . ?
Si1_1 N1_1 B11_1 C5_1 16.6(7) . . . . ?
C2_1 C1_1 B11_1 N1_1 -52.6(3) . . . . ?
B9_1 C1_1 B11_1 N1_1 86.5(3) . . . . ?
B6_1 C1_1 B11_1 N1_1 159.6(2) . . . . ?
B10_1 C1_1 B11_1 N1_1 -125.2(2) . . . . ?
B8_1 C1_1 B11_1 N1_1 16.5(3) . . . . ?
C2_1 C1_1 B11_1 C5_1 131.08(18) . . . . ?
B9_1 C1_1 B11_1 C5_1 -89.8(2) . . . . ?
B6_1 C1_1 B11_1 C5_1 -16.7(3) . . . . ?
B10_1 C1_1 B11_1 C5_1 58.5(2) . . . . ?
B8_1 C1_1 B11_1 C5_1 -159.80(16) . . . . ?
N2_1 C5_1 B11_1 N1_1 -4.5(8) . . . . ?
N2_1 C5_1 B11_1 C1_1 172.4(6) . . . . ?
C8_1 C7_1 C16_1 C23_1 2.8(3) . . . . ?
C6_1 C7_1 C16_1 C23_1 -178.21(18) . . . . ?
C8_1 C7_1 C16_1 C17_1 120.9(2) . . . . ?
C6_1 C7_1 C16_1 C17_1 -60.1(2) . . . . ?
C8_1 C7_1 C16_1 C22_1 -115.5(2) . . . . ?
C6_1 C7_1 C16_1 C22_1 63.6(2) . . . . ?
C8_1 C9_1 C18_1 C24_1 120.8(2) . . . . ?
C10_1 C9_1 C18_1 C24_1 -59.5(3) . . . . ?
C8_1 C9_1 C18_1 C19_1 0.6(3) . . . . ?
C10_1 C9_1 C18_1 C19_1 -179.7(2) . . . . ?
C8_1 C9_1 C18_1 C25_1 -119.5(2) . . . . ?
C10_1 C9_1 C18_1 C25_1 60.2(2) . . . . ?
C10_1 C11_1 C20_1 C26_1 -0.9(3) . . . . ?
C6_1 C11_1 C20_1 C26_1 179.42(18) . . . . ?
C10_1 C11_1 C20_1 C27_1 -119.3(2) . . . . ?
C6_1 C11_1 C20_1 C27_1 61.0(2) . . . . ?
C10_1 C11_1 C20_1 C21_1 116.9(2) . . . . ?
C6_1 C11_1 C20_1 C21_1 -62.8(2) . . . . ?
C14_2 Si1_2 N2_2 B11_2 -27.0(4) . . . . ?
C4_2 Si1_2 N2_2 B11_2 95.2(4) . . . . ?
C13_2 Si1_2 N2_2 B11_2 -146.5(4) . . . . ?
B11_2 C1_2 C2_2 B6_2 -144.13(18) . . . . ?
B5_2 C1_2 C2_2 B6_2 67.26(19) . . . . ?
B8_2 C1_2 C2_2 B6_2 0.0(2) . . . . ?
B10_2 C1_2 C2_2 B6_2 106.34(17) . . . . ?
B7_2 C1_2 C2_2 B6_2 -39.13(15) . . . . ?
B11_2 C1_2 C2_2 B9_2 148.85(18) . . . . ?
B5_2 C1_2 C2_2 B9_2 0.2(2) . . . . ?
B8_2 C1_2 C2_2 B9_2 -67.03(19) . . . . ?
B10_2 C1_2 C2_2 B9_2 39.33(16) . . . . ?
B7_2 C1_2 C2_2 B9_2 -106.15(17) . . . . ?
B11_2 C1_2 C2_2 B10_2 109.53(19) . . . . ?
B5_2 C1_2 C2_2 B10_2 -39.08(15) . . . . ?
B8_2 C1_2 C2_2 B10_2 -106.36(17) . . . . ?
B7_2 C1_2 C2_2 B10_2 -145.47(16) . . . . ?
B11_2 C1_2 C2_2 B7_2 -105.00(19) . . . . ?
B5_2 C1_2 C2_2 B7_2 106.39(17) . . . . ?
B8_2 C1_2 C2_2 B7_2 39.11(15) . . . . ?
B10_2 C1_2 C2_2 B7_2 145.47(16) . . . . ?
B11_2 C1_2 C2_2 Si2_2 0.3(2) . . . . ?
B5_2 C1_2 C2_2 Si2_2 -148.27(14) . . . . ?
B8_2 C1_2 C2_2 Si2_2 144.46(15) . . . . ?
B10_2 C1_2 C2_2 Si2_2 -109.19(17) . . . . ?
B7_2 C1_2 C2_2 Si2_2 105.34(17) . . . . ?
B5_2 B1_2 B2_2 B9_2 0.5(2) . . . . ?
B8_2 B1_2 B2_2 B9_2 63.6(2) . . . . ?
B4_2 B1_2 B2_2 B9_2 -37.18(16) . . . . ?
B3_2 B1_2 B2_2 B9_2 100.94(18) . . . . ?
B5_2 B1_2 B2_2 B6_2 -62.9(2) . . . . ?
B8_2 B1_2 B2_2 B6_2 0.1(2) . . . . ?
B4_2 B1_2 B2_2 B6_2 -100.63(18) . . . . ?
B3_2 B1_2 B2_2 B6_2 37.49(16) . . . . ?
B5_2 B1_2 B2_2 B3_2 -100.42(17) . . . . ?
B8_2 B1_2 B2_2 B3_2 -37.37(16) . . . . ?
B4_2 B1_2 B2_2 B3_2 -138.12(17) . . . . ?
B5_2 B1_2 B2_2 B4_2 37.70(15) . . . . ?
B8_2 B1_2 B2_2 B4_2 100.75(18) . . . . ?
B3_2 B1_2 B2_2 B4_2 138.12(17) . . . . ?
B9_2 B2_2 B3_2 B7_2 -0.2(2) . . . . ?
B1_2 B2_2 B3_2 B7_2 100.50(18) . . . . ?
B6_2 B2_2 B3_2 B7_2 -37.58(15) . . . . ?
B4_2 B2_2 B3_2 B7_2 63.0(2) . . . . ?
B9_2 B2_2 B3_2 B8_2 -63.5(2) . . . . ?
B1_2 B2_2 B3_2 B8_2 37.24(15) . . . . ?
B6_2 B2_2 B3_2 B8_2 -100.84(17) . . . . ?
B4_2 B2_2 B3_2 B8_2 -0.2(2) . . . . ?
B9_2 B2_2 B3_2 B6_2 37.34(15) . . . . ?
B1_2 B2_2 B3_2 B6_2 138.08(17) . . . . ?
B4_2 B2_2 B3_2 B6_2 100.60(18) . . . . ?
B9_2 B2_2 B3_2 B1_2 -100.74(18) . . . . ?
B6_2 B2_2 B3_2 B1_2 -138.08(17) . . . . ?
B4_2 B2_2 B3_2 B1_2 -37.48(15) . . . . ?
B5_2 B1_2 B3_2 B7_2 0.1(2) . . . . ?
B8_2 B1_2 B3_2 B7_2 37.49(15) . . . . ?
B2_2 B1_2 B3_2 B7_2 -100.59(18) . . . . ?
B4_2 B1_2 B3_2 B7_2 -63.0(2) . . . . ?
B5_2 B1_2 B3_2 B8_2 -37.34(15) . . . . ?
B2_2 B1_2 B3_2 B8_2 -138.08(17) . . . . ?
B4_2 B1_2 B3_2 B8_2 -100.46(17) . . . . ?
B5_2 B1_2 B3_2 B6_2 63.4(2) . . . . ?
B8_2 B1_2 B3_2 B6_2 100.73(17) . . . . ?
B2_2 B1_2 B3_2 B6_2 -37.35(15) . . . . ?
B4_2 B1_2 B3_2 B6_2 0.3(2) . . . . ?
B5_2 B1_2 B3_2 B2_2 100.73(18) . . . . ?
B8_2 B1_2 B3_2 B2_2 138.08(17) . . . . ?
B4_2 B1_2 B3_2 B2_2 37.62(15) . . . . ?
B8_2 B1_2 B4_2 B5_2 36.83(16) . . . . ?
B2_2 B1_2 B4_2 B5_2 137.60(17) . . . . ?
B3_2 B1_2 B4_2 B5_2 100.12(17) . . . . ?
B5_2 B1_2 B4_2 B9_2 -100.55(17) . . . . ?
B8_2 B1_2 B4_2 B9_2 -63.7(2) . . . . ?
B2_2 B1_2 B4_2 B9_2 37.05(15) . . . . ?
B3_2 B1_2 B4_2 B9_2 -0.4(2) . . . . ?
B5_2 B1_2 B4_2 B10_2 -37.60(15) . . . . ?
B8_2 B1_2 B4_2 B10_2 -0.8(2) . . . . ?
B2_2 B1_2 B4_2 B10_2 100.00(18) . . . . ?
B3_2 B1_2 B4_2 B10_2 62.5(2) . . . . ?
B5_2 B1_2 B4_2 B2_2 -137.60(17) . . . . ?
B8_2 B1_2 B4_2 B2_2 -100.77(18) . . . . ?
B3_2 B1_2 B4_2 B2_2 -37.48(15) . . . . ?
B9_2 B2_2 B4_2 B5_2 100.58(17) . . . . ?
B1_2 B2_2 B4_2 B5_2 -37.72(15) . . . . ?
B6_2 B2_2 B4_2 B5_2 63.3(2) . . . . ?
B3_2 B2_2 B4_2 B5_2 -0.1(2) . . . . ?
B1_2 B2_2 B4_2 B9_2 -138.29(17) . . . . ?
B6_2 B2_2 B4_2 B9_2 -37.27(15) . . . . ?
B3_2 B2_2 B4_2 B9_2 -100.67(18) . . . . ?
B9_2 B2_2 B4_2 B10_2 37.47(15) . . . . ?
B1_2 B2_2 B4_2 B10_2 -100.82(17) . . . . ?
B6_2 B2_2 B4_2 B10_2 0.2(2) . . . . ?
B3_2 B2_2 B4_2 B10_2 -63.2(2) . . . . ?
B9_2 B2_2 B4_2 B1_2 138.29(17) . . . . ?
B6_2 B2_2 B4_2 B1_2 101.03(18) . . . . ?
B3_2 B2_2 B4_2 B1_2 37.62(15) . . . . ?
B11_2 C1_2 B5_2 B8_2 109.1(2) . . . . ?
C2_2 C1_2 B5_2 B8_2 -103.45(16) . . . . ?
B10_2 C1_2 B5_2 B8_2 -141.71(16) . . . . ?
B7_2 C1_2 B5_2 B8_2 -37.02(15) . . . . ?
B11_2 C1_2 B5_2 B4_2 -148.41(18) . . . . ?
C2_2 C1_2 B5_2 B4_2 -1.0(2) . . . . ?
B8_2 C1_2 B5_2 B4_2 102.45(17) . . . . ?
B10_2 C1_2 B5_2 B4_2 -39.26(15) . . . . ?
B7_2 C1_2 B5_2 B4_2 65.4(2) . . . . ?
B11_2 C1_2 B5_2 B10_2 -109.1(2) . . . . ?
C2_2 C1_2 B5_2 B10_2 38.27(15) . . . . ?
B8_2 C1_2 B5_2 B10_2 141.71(16) . . . . ?
B7_2 C1_2 B5_2 B10_2 104.70(17) . . . . ?
B11_2 C1_2 B5_2 B1_2 148.68(18) . . . . ?
C2_2 C1_2 B5_2 B1_2 -63.90(19) . . . . ?
B8_2 C1_2 B5_2 B1_2 39.54(15) . . . . ?
B10_2 C1_2 B5_2 B1_2 -102.17(17) . . . . ?
B7_2 C1_2 B5_2 B1_2 2.5(2) . . . . ?
B9_2 B4_2 B5_2 C1_2 1.3(2) . . . . ?
B10_2 B4_2 B5_2 C1_2 38.62(15) . . . . ?
B1_2 B4_2 B5_2 C1_2 -99.18(17) . . . . ?
B2_2 B4_2 B5_2 C1_2 -61.6(2) . . . . ?
B9_2 B4_2 B5_2 B8_2 63.3(2) . . . . ?
B10_2 B4_2 B5_2 B8_2 100.58(18) . . . . ?
B1_2 B4_2 B5_2 B8_2 -37.22(16) . . . . ?
B2_2 B4_2 B5_2 B8_2 0.4(2) . . . . ?
B9_2 B4_2 B5_2 B10_2 -37.28(16) . . . . ?
B1_2 B4_2 B5_2 B10_2 -137.81(17) . . . . ?
B2_2 B4_2 B5_2 B10_2 -100.19(18) . . . . ?
B9_2 B4_2 B5_2 B1_2 100.53(18) . . . . ?
B10_2 B4_2 B5_2 B1_2 137.81(17) . . . . ?
B2_2 B4_2 B5_2 B1_2 37.62(15) . . . . ?
B8_2 B1_2 B5_2 C1_2 -38.95(15) . . . . ?
B2_2 B1_2 B5_2 C1_2 61.7(2) . . . . ?
B4_2 B1_2 B5_2 C1_2 99.68(17) . . . . ?
B3_2 B1_2 B5_2 C1_2 -1.5(2) . . . . ?
B2_2 B1_2 B5_2 B8_2 100.69(18) . . . . ?
B4_2 B1_2 B5_2 B8_2 138.63(17) . . . . ?
B3_2 B1_2 B5_2 B8_2 37.41(16) . . . . ?
B8_2 B1_2 B5_2 B4_2 -138.63(17) . . . . ?
B2_2 B1_2 B5_2 B4_2 -37.94(16) . . . . ?
B3_2 B1_2 B5_2 B4_2 -101.22(18) . . . . ?
B8_2 B1_2 B5_2 B10_2 -100.75(17) . . . . ?
B2_2 B1_2 B5_2 B10_2 -0.1(2) . . . . ?
B4_2 B1_2 B5_2 B10_2 37.88(16) . . . . ?
B3_2 B1_2 B5_2 B10_2 -63.3(2) . . . . ?
C1_2 C2_2 B6_2 B7_2 38.27(15) . . . . ?
B9_2 C2_2 B6_2 B7_2 140.72(17) . . . . ?
B10_2 C2_2 B6_2 B7_2 103.82(17) . . . . ?
Si2_2 C2_2 B6_2 B7_2 -108.83(16) . . . . ?
C1_2 C2_2 B6_2 B9_2 -102.45(16) . . . . ?
B10_2 C2_2 B6_2 B9_2 -36.90(16) . . . . ?
B7_2 C2_2 B6_2 B9_2 -140.72(17) . . . . ?
Si2_2 C2_2 B6_2 B9_2 110.46(15) . . . . ?
C1_2 C2_2 B6_2 B2_2 -63.51(19) . . . . ?
B9_2 C2_2 B6_2 B2_2 38.93(15) . . . . ?
B10_2 C2_2 B6_2 B2_2 2.0(2) . . . . ?
B7_2 C2_2 B6_2 B2_2 -101.78(17) . . . . ?
Si2_2 C2_2 B6_2 B2_2 149.39(14) . . . . ?
C1_2 C2_2 B6_2 B3_2 -0.8(2) . . . . ?
B9_2 C2_2 B6_2 B3_2 101.68(18) . . . . ?
B10_2 C2_2 B6_2 B3_2 64.8(2) . . . . ?
B7_2 C2_2 B6_2 B3_2 -39.04(15) . . . . ?
Si2_2 C2_2 B6_2 B3_2 -147.87(14) . . . . ?
B9_2 B2_2 B6_2 C2_2 -38.48(15) . . . . ?
B1_2 B2_2 B6_2 C2_2 62.1(2) . . . . ?
B3_2 B2_2 B6_2 C2_2 99.77(17) . . . . ?
B4_2 B2_2 B6_2 C2_2 -1.3(2) . . . . ?
B9_2 B2_2 B6_2 B7_2 -100.67(17) . . . . ?
B1_2 B2_2 B6_2 B7_2 -0.1(2) . . . . ?
B3_2 B2_2 B6_2 B7_2 37.58(16) . . . . ?
B4_2 B2_2 B6_2 B7_2 -63.5(2) . . . . ?
B1_2 B2_2 B6_2 B9_2 100.60(18) . . . . ?
B3_2 B2_2 B6_2 B9_2 138.25(17) . . . . ?
B4_2 B2_2 B6_2 B9_2 37.18(15) . . . . ?
B9_2 B2_2 B6_2 B3_2 -138.25(17) . . . . ?
B1_2 B2_2 B6_2 B3_2 -37.65(16) . . . . ?
B4_2 B2_2 B6_2 B3_2 -101.07(18) . . . . ?
B7_2 B3_2 B6_2 C2_2 38.78(15) . . . . ?
B8_2 B3_2 B6_2 C2_2 1.2(2) . . . . ?
B2_2 B3_2 B6_2 C2_2 -99.07(17) . . . . ?
B1_2 B3_2 B6_2 C2_2 -61.82(19) . . . . ?
B8_2 B3_2 B6_2 B7_2 -37.53(16) . . . . ?
B2_2 B3_2 B6_2 B7_2 -137.84(18) . . . . ?
B1_2 B3_2 B6_2 B7_2 -100.59(18) . . . . ?
B7_2 B3_2 B6_2 B9_2 100.59(17) . . . . ?
B8_2 B3_2 B6_2 B9_2 63.1(2) . . . . ?
B2_2 B3_2 B6_2 B9_2 -37.25(16) . . . . ?
B1_2 B3_2 B6_2 B9_2 0.0(2) . . . . ?
B7_2 B3_2 B6_2 B2_2 137.84(18) . . . . ?
B8_2 B3_2 B6_2 B2_2 100.31(18) . . . . ?
B1_2 B3_2 B6_2 B2_2 37.25(15) . . . . ?
B11_2 C1_2 B7_2 C2_2 110.17(17) . . . . ?
B5_2 C1_2 B7_2 C2_2 -101.39(17) . . . . ?
B8_2 C1_2 B7_2 C2_2 -138.36(16) . . . . ?
B10_2 C1_2 B7_2 C2_2 -32.49(15) . . . . ?
B11_2 C1_2 B7_2 B3_2 -150.87(16) . . . . ?
C2_2 C1_2 B7_2 B3_2 98.96(16) . . . . ?
B5_2 C1_2 B7_2 B3_2 -2.4(2) . . . . ?
B8_2 C1_2 B7_2 B3_2 -39.40(15) . . . . ?
B10_2 C1_2 B7_2 B3_2 66.47(19) . . . . ?
B11_2 C1_2 B7_2 B6_2 146.46(16) . . . . ?
C2_2 C1_2 B7_2 B6_2 36.29(14) . . . . ?
B5_2 C1_2 B7_2 B6_2 -65.10(19) . . . . ?
B8_2 C1_2 B7_2 B6_2 -102.07(17) . . . . ?
B10_2 C1_2 B7_2 B6_2 3.8(2) . . . . ?
B11_2 C1_2 B7_2 B8_2 -111.46(18) . . . . ?
C2_2 C1_2 B7_2 B8_2 138.36(16) . . . . ?
B5_2 C1_2 B7_2 B8_2 36.97(15) . . . . ?
B10_2 C1_2 B7_2 B8_2 105.87(17) . . . . ?
B6_2 C2_2 B7_2 C1_2 137.94(16) . . . . ?
B9_2 C2_2 B7_2 C1_2 100.24(16) . . . . ?
B10_2 C2_2 B7_2 C1_2 32.21(15) . . . . ?
Si2_2 C2_2 B7_2 C1_2 -114.66(15) . . . . ?
C1_2 C2_2 B7_2 B3_2 -98.89(16) . . . . ?
B6_2 C2_2 B7_2 B3_2 39.05(15) . . . . ?
B9_2 C2_2 B7_2 B3_2 1.4(2) . . . . ?
B10_2 C2_2 B7_2 B3_2 -66.68(19) . . . . ?
Si2_2 C2_2 B7_2 B3_2 146.46(14) . . . . ?
C1_2 C2_2 B7_2 B6_2 -137.94(16) . . . . ?
B9_2 C2_2 B7_2 B6_2 -37.70(16) . . . . ?
B10_2 C2_2 B7_2 B6_2 -105.73(17) . . . . ?
Si2_2 C2_2 B7_2 B6_2 107.41(15) . . . . ?
C1_2 C2_2 B7_2 B8_2 -36.16(14) . . . . ?
B6_2 C2_2 B7_2 B8_2 101.77(17) . . . . ?
B9_2 C2_2 B7_2 B8_2 64.07(19) . . . . ?
B10_2 C2_2 B7_2 B8_2 -4.0(2) . . . . ?
Si2_2 C2_2 B7_2 B8_2 -150.82(13) . . . . ?
B8_2 B3_2 B7_2 C1_2 38.69(14) . . . . ?
B6_2 B3_2 B7_2 C1_2 -99.26(17) . . . . ?
B2_2 B3_2 B7_2 C1_2 -61.69(19) . . . . ?
B1_2 B3_2 B7_2 C1_2 1.3(2) . . . . ?
B8_2 B3_2 B7_2 C2_2 99.75(17) . . . . ?
B6_2 B3_2 B7_2 C2_2 -38.20(15) . . . . ?
B2_2 B3_2 B7_2 C2_2 -0.6(2) . . . . ?
B1_2 B3_2 B7_2 C2_2 62.36(19) . . . . ?
B8_2 B3_2 B7_2 B6_2 137.95(18) . . . . ?
B2_2 B3_2 B7_2 B6_2 37.57(16) . . . . ?
B1_2 B3_2 B7_2 B6_2 100.56(19) . . . . ?
B6_2 B3_2 B7_2 B8_2 -137.95(18) . . . . ?
B2_2 B3_2 B7_2 B8_2 -100.38(18) . . . . ?
B1_2 B3_2 B7_2 B8_2 -37.39(16) . . . . ?
C2_2 B6_2 B7_2 C1_2 -36.41(13) . . . . ?
B9_2 B6_2 B7_2 C1_2 -1.7(2) . . . . ?
B2_2 B6_2 B7_2 C1_2 61.48(19) . . . . ?
B3_2 B6_2 B7_2 C1_2 99.16(17) . . . . ?
B9_2 B6_2 B7_2 C2_2 34.71(15) . . . . ?
B2_2 B6_2 B7_2 C2_2 97.89(17) . . . . ?
B3_2 B6_2 B7_2 C2_2 135.58(17) . . . . ?
C2_2 B6_2 B7_2 B3_2 -135.58(17) . . . . ?
B9_2 B6_2 B7_2 B3_2 -100.87(18) . . . . ?
B2_2 B6_2 B7_2 B3_2 -37.69(16) . . . . ?
C2_2 B6_2 B7_2 B8_2 -97.90(17) . . . . ?
B9_2 B6_2 B7_2 B8_2 -63.2(2) . . . . ?
B2_2 B6_2 B7_2 B8_2 0.0(2) . . . . ?
B3_2 B6_2 B7_2 B8_2 37.67(16) . . . . ?
N1_2 C7_2 C8_2 C9_2 -179.83(17) . . . . ?
C12_2 C7_2 C8_2 C9_2 0.5(3) . . . . ?
N1_2 C7_2 C8_2 C17_2 -0.6(3) . . . . ?
C12_2 C7_2 C8_2 C17_2 179.70(18) . . . . ?
B11_2 C1_2 B8_2 B5_2 -113.06(19) . . . . ?
C2_2 C1_2 B8_2 B5_2 103.11(16) . . . . ?
B10_2 C1_2 B8_2 B5_2 36.95(16) . . . . ?
B7_2 C1_2 B8_2 B5_2 141.58(16) . . . . ?
B11_2 C1_2 B8_2 B7_2 105.36(19) . . . . ?
C2_2 C1_2 B8_2 B7_2 -38.47(15) . . . . ?
B5_2 C1_2 B8_2 B7_2 -141.58(16) . . . . ?
B10_2 C1_2 B8_2 B7_2 -104.63(17) . . . . ?
B11_2 C1_2 B8_2 B1_2 -152.51(17) . . . . ?
C2_2 C1_2 B8_2 B1_2 63.66(19) . . . . ?
B5_2 C1_2 B8_2 B1_2 -39.45(15) . . . . ?
B10_2 C1_2 B8_2 B1_2 -2.5(2) . . . . ?
B7_2 C1_2 B8_2 B1_2 102.13(17) . . . . ?
B11_2 C1_2 B8_2 B3_2 144.63(18) . . . . ?
C2_2 C1_2 B8_2 B3_2 0.8(2) . . . . ?
B5_2 C1_2 B8_2 B3_2 -102.32(17) . . . . ?
B10_2 C1_2 B8_2 B3_2 -65.4(2) . . . . ?
B7_2 C1_2 B8_2 B3_2 39.26(15) . . . . ?
B4_2 B5_2 B8_2 C1_2 -97.75(17) . . . . ?
B10_2 B5_2 B8_2 C1_2 -33.91(14) . . . . ?
B1_2 B5_2 B8_2 C1_2 -135.02(16) . . . . ?
C1_2 B5_2 B8_2 B7_2 33.92(14) . . . . ?
B4_2 B5_2 B8_2 B7_2 -63.8(2) . . . . ?
B10_2 B5_2 B8_2 B7_2 0.0(2) . . . . ?
B1_2 B5_2 B8_2 B7_2 -101.10(17) . . . . ?
C1_2 B5_2 B8_2 B1_2 135.02(16) . . . . ?
B4_2 B5_2 B8_2 B1_2 37.28(16) . . . . ?
B10_2 B5_2 B8_2 B1_2 101.11(17) . . . . ?
C1_2 B5_2 B8_2 B3_2 97.21(17) . . . . ?
B4_2 B5_2 B8_2 B3_2 -0.5(2) . . . . ?
B10_2 B5_2 B8_2 B3_2 63.3(2) . . . . ?
B1_2 B5_2 B8_2 B3_2 -37.82(16) . . . . ?
C2_2 B7_2 B8_2 C1_2 36.16(13) . . . . ?
B3_2 B7_2 B8_2 C1_2 135.12(17) . . . . ?
B6_2 B7_2 B8_2 C1_2 97.44(17) . . . . ?
C1_2 B7_2 B8_2 B5_2 -33.85(14) . . . . ?
C2_2 B7_2 B8_2 B5_2 2.3(2) . . . . ?
B3_2 B7_2 B8_2 B5_2 101.27(18) . . . . ?
B6_2 B7_2 B8_2 B5_2 63.6(2) . . . . ?
C1_2 B7_2 B8_2 B1_2 -97.35(17) . . . . ?
C2_2 B7_2 B8_2 B1_2 -61.20(19) . . . . ?
B3_2 B7_2 B8_2 B1_2 37.77(16) . . . . ?
B6_2 B7_2 B8_2 B1_2 0.1(2) . . . . ?
C1_2 B7_2 B8_2 B3_2 -135.12(17) . . . . ?
C2_2 B7_2 B8_2 B3_2 -98.97(17) . . . . ?
B6_2 B7_2 B8_2 B3_2 -37.69(16) . . . . ?
B5_2 B1_2 B8_2 C1_2 38.76(14) . . . . ?
B2_2 B1_2 B8_2 C1_2 -61.8(2) . . . . ?
B4_2 B1_2 B8_2 C1_2 1.9(2) . . . . ?
B3_2 B1_2 B8_2 C1_2 -99.19(17) . . . . ?
B2_2 B1_2 B8_2 B5_2 -100.53(18) . . . . ?
B4_2 B1_2 B8_2 B5_2 -36.85(15) . . . . ?
B3_2 B1_2 B8_2 B5_2 -137.95(17) . . . . ?
B5_2 B1_2 B8_2 B7_2 100.40(17) . . . . ?
B2_2 B1_2 B8_2 B7_2 -0.1(2) . . . . ?
B4_2 B1_2 B8_2 B7_2 63.6(2) . . . . ?
B3_2 B1_2 B8_2 B7_2 -37.55(16) . . . . ?
B5_2 B1_2 B8_2 B3_2 137.95(17) . . . . ?
B2_2 B1_2 B8_2 B3_2 37.42(16) . . . . ?
B4_2 B1_2 B8_2 B3_2 101.10(18) . . . . ?
B7_2 B3_2 B8_2 C1_2 -38.76(15) . . . . ?
B6_2 B3_2 B8_2 C1_2 -1.2(2) . . . . ?
B2_2 B3_2 B8_2 C1_2 61.97(19) . . . . ?
B1_2 B3_2 B8_2 C1_2 99.19(17) . . . . ?
B7_2 B3_2 B8_2 B5_2 -100.25(17) . . . . ?
B6_2 B3_2 B8_2 B5_2 -62.7(2) . . . . ?
B2_2 B3_2 B8_2 B5_2 0.5(2) . . . . ?
B1_2 B3_2 B8_2 B5_2 37.69(16) . . . . ?
B6_2 B3_2 B8_2 B7_2 37.51(16) . . . . ?
B2_2 B3_2 B8_2 B7_2 100.73(18) . . . . ?
B1_2 B3_2 B8_2 B7_2 137.95(17) . . . . ?
B7_2 B3_2 B8_2 B1_2 -137.95(17) . . . . ?
B6_2 B3_2 B8_2 B1_2 -100.44(19) . . . . ?
B2_2 B3_2 B8_2 B1_2 -37.22(15) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.7(3) . . . . ?
C17_2 C8_2 C9_2 C10_2 -178.58(18) . . . . ?
C1_2 C2_2 B9_2 B10_2 -38.60(15) . . . . ?
B6_2 C2_2 B9_2 B10_2 -141.46(17) . . . . ?
B7_2 C2_2 B9_2 B10_2 -103.87(17) . . . . ?
Si2_2 C2_2 B9_2 B10_2 111.51(16) . . . . ?
C1_2 C2_2 B9_2 B2_2 63.77(19) . . . . ?
B6_2 C2_2 B9_2 B2_2 -39.09(15) . . . . ?
B10_2 C2_2 B9_2 B2_2 102.37(18) . . . . ?
B7_2 C2_2 B9_2 B2_2 -1.5(2) . . . . ?
Si2_2 C2_2 B9_2 B2_2 -146.11(14) . . . . ?
C1_2 C2_2 B9_2 B4_2 0.6(2) . . . . ?
B6_2 C2_2 B9_2 B4_2 -102.25(18) . . . . ?
B10_2 C2_2 B9_2 B4_2 39.21(16) . . . . ?
B7_2 C2_2 B9_2 B4_2 -64.7(2) . . . . ?
Si2_2 C2_2 B9_2 B4_2 150.72(14) . . . . ?
C1_2 C2_2 B9_2 B6_2 102.86(16) . . . . ?
B10_2 C2_2 B9_2 B6_2 141.46(17) . . . . ?
B7_2 C2_2 B9_2 B6_2 37.59(16) . . . . ?
Si2_2 C2_2 B9_2 B6_2 -107.02(16) . . . . ?
B1_2 B2_2 B9_2 C2_2 -62.7(2) . . . . ?
B6_2 B2_2 B9_2 C2_2 38.33(15) . . . . ?
B3_2 B2_2 B9_2 C2_2 1.0(2) . . . . ?
B4_2 B2_2 B9_2 C2_2 -99.97(17) . . . . ?
B1_2 B2_2 B9_2 B10_2 -0.8(2) . . . . ?
B6_2 B2_2 B9_2 B10_2 100.26(18) . . . . ?
B3_2 B2_2 B9_2 B10_2 63.0(2) . . . . ?
B4_2 B2_2 B9_2 B10_2 -38.04(16) . . . . ?
B1_2 B2_2 B9_2 B4_2 37.25(16) . . . . ?
B6_2 B2_2 B9_2 B4_2 138.30(17) . . . . ?
B3_2 B2_2 B9_2 B4_2 100.99(18) . . . . ?
B1_2 B2_2 B9_2 B6_2 -101.05(18) . . . . ?
B3_2 B2_2 B9_2 B6_2 -37.31(15) . . . . ?
B4_2 B2_2 B9_2 B6_2 -138.30(17) . . . . ?
B5_2 B4_2 B9_2 C2_2 -1.2(2) . . . . ?
B10_2 B4_2 B9_2 C2_2 -38.60(15) . . . . ?
B1_2 B4_2 B9_2 C2_2 62.0(2) . . . . ?
B2_2 B4_2 B9_2 C2_2 99.09(18) . . . . ?
B5_2 B4_2 B9_2 B10_2 37.40(16) . . . . ?
B1_2 B4_2 B9_2 B10_2 100.62(17) . . . . ?
B2_2 B4_2 B9_2 B10_2 137.69(17) . . . . ?
B5_2 B4_2 B9_2 B2_2 -100.29(18) . . . . ?
B10_2 B4_2 B9_2 B2_2 -137.69(17) . . . . ?
B1_2 B4_2 B9_2 B2_2 -37.07(15) . . . . ?
B5_2 B4_2 B9_2 B6_2 -62.8(2) . . . . ?
B10_2 B4_2 B9_2 B6_2 -100.19(18) . . . . ?
B1_2 B4_2 B9_2 B6_2 0.4(2) . . . . ?
B2_2 B4_2 B9_2 B6_2 37.50(15) . . . . ?
B7_2 B6_2 B9_2 C2_2 -34.89(15) . . . . ?
B2_2 B6_2 B9_2 C2_2 -135.56(17) . . . . ?
B3_2 B6_2 B9_2 C2_2 -98.17(17) . . . . ?
C2_2 B6_2 B9_2 B10_2 34.10(15) . . . . ?
B7_2 B6_2 B9_2 B10_2 -0.8(2) . . . . ?
B2_2 B6_2 B9_2 B10_2 -101.46(18) . . . . ?
B3_2 B6_2 B9_2 B10_2 -64.1(2) . . . . ?
C2_2 B6_2 B9_2 B2_2 135.56(17) . . . . ?
B7_2 B6_2 B9_2 B2_2 100.66(18) . . . . ?
B3_2 B6_2 B9_2 B2_2 37.38(15) . . . . ?
C2_2 B6_2 B9_2 B4_2 97.90(17) . . . . ?
B7_2 B6_2 B9_2 B4_2 63.0(2) . . . . ?
B2_2 B6_2 B9_2 B4_2 -37.65(16) . . . . ?
B3_2 B6_2 B9_2 B4_2 -0.3(2) . . . . ?
C8_2 C9_2 C10_2 C11_2 -1.1(3) . . . . ?
C8_2 C9_2 C10_2 C19_2 179.22(18) . . . . ?
B11_2 C1_2 B10_2 C2_2 -108.49(18) . . . . ?
B5_2 C1_2 B10_2 C2_2 138.36(16) . . . . ?
B8_2 C1_2 B10_2 C2_2 101.48(17) . . . . ?
B7_2 C1_2 B10_2 C2_2 32.60(15) . . . . ?
B11_2 C1_2 B10_2 B9_2 -145.40(17) . . . . ?
C2_2 C1_2 B10_2 B9_2 -36.91(14) . . . . ?
B5_2 C1_2 B10_2 B9_2 101.45(17) . . . . ?
B8_2 C1_2 B10_2 B9_2 64.6(2) . . . . ?
B7_2 C1_2 B10_2 B9_2 -4.3(2) . . . . ?
B11_2 C1_2 B10_2 B5_2 113.15(19) . . . . ?
C2_2 C1_2 B10_2 B5_2 -138.36(16) . . . . ?
B8_2 C1_2 B10_2 B5_2 -36.88(16) . . . . ?
B7_2 C1_2 B10_2 B5_2 -105.75(17) . . . . ?
B11_2 C1_2 B10_2 B4_2 152.06(17) . . . . ?
C2_2 C1_2 B10_2 B4_2 -99.45(16) . . . . ?
B5_2 C1_2 B10_2 B4_2 38.91(15) . . . . ?
B8_2 C1_2 B10_2 B4_2 2.0(2) . . . . ?
B7_2 C1_2 B10_2 B4_2 -66.85(19) . . . . ?
B6_2 C2_2 B10_2 C1_2 -100.47(17) . . . . ?
B9_2 C2_2 B10_2 C1_2 -137.54(16) . . . . ?
B7_2 C2_2 B10_2 C1_2 -32.16(14) . . . . ?
Si2_2 C2_2 B10_2 C1_2 113.59(15) . . . . ?
C1_2 C2_2 B10_2 B9_2 137.54(16) . . . . ?
B6_2 C2_2 B10_2 B9_2 37.08(16) . . . . ?
B7_2 C2_2 B10_2 B9_2 105.38(17) . . . . ?
Si2_2 C2_2 B10_2 B9_2 -108.87(16) . . . . ?
C1_2 C2_2 B10_2 B5_2 36.12(14) . . . . ?
B6_2 C2_2 B10_2 B5_2 -64.4(2) . . . . ?
B9_2 C2_2 B10_2 B5_2 -101.43(17) . . . . ?
B7_2 C2_2 B10_2 B5_2 4.0(2) . . . . ?
Si2_2 C2_2 B10_2 B5_2 149.71(13) . . . . ?
C1_2 C2_2 B10_2 B4_2 98.55(17) . . . . ?
B6_2 C2_2 B10_2 B4_2 -1.9(2) . . . . ?
B9_2 C2_2 B10_2 B4_2 -38.99(15) . . . . ?
B7_2 C2_2 B10_2 B4_2 66.39(19) . . . . ?
Si2_2 C2_2 B10_2 B4_2 -147.86(14) . . . . ?
C2_2 B9_2 B10_2 C1_2 36.89(14) . . . . ?
B2_2 B9_2 B10_2 C1_2 -60.6(2) . . . . ?
B4_2 B9_2 B10_2 C1_2 -98.75(17) . . . . ?
B6_2 B9_2 B10_2 C1_2 3.0(2) . . . . ?
B2_2 B9_2 B10_2 C2_2 -97.52(18) . . . . ?
B4_2 B9_2 B10_2 C2_2 -135.64(17) . . . . ?
B6_2 B9_2 B10_2 C2_2 -33.90(15) . . . . ?
C2_2 B9_2 B10_2 B5_2 98.26(17) . . . . ?
B2_2 B9_2 B10_2 B5_2 0.7(2) . . . . ?
B4_2 B9_2 B10_2 B5_2 -37.38(16) . . . . ?
B6_2 B9_2 B10_2 B5_2 64.4(2) . . . . ?
C2_2 B9_2 B10_2 B4_2 135.64(17) . . . . ?
B2_2 B9_2 B10_2 B4_2 38.13(16) . . . . ?
B6_2 B9_2 B10_2 B4_2 101.74(18) . . . . ?
B8_2 B5_2 B10_2 C1_2 33.93(15) . . . . ?
B4_2 B5_2 B10_2 C1_2 135.49(17) . . . . ?
B1_2 B5_2 B10_2 C1_2 97.60(17) . . . . ?
C1_2 B5_2 B10_2 C2_2 -36.25(14) . . . . ?
B8_2 B5_2 B10_2 C2_2 -2.3(2) . . . . ?
B4_2 B5_2 B10_2 C2_2 99.24(17) . . . . ?
B1_2 B5_2 B10_2 C2_2 61.35(19) . . . . ?
C1_2 B5_2 B10_2 B9_2 -98.02(17) . . . . ?
B8_2 B5_2 B10_2 B9_2 -64.1(2) . . . . ?
B4_2 B5_2 B10_2 B9_2 37.47(16) . . . . ?
B1_2 B5_2 B10_2 B9_2 -0.4(2) . . . . ?
C1_2 B5_2 B10_2 B4_2 -135.49(17) . . . . ?
B8_2 B5_2 B10_2 B4_2 -101.56(18) . . . . ?
B1_2 B5_2 B10_2 B4_2 -37.89(16) . . . . ?
B5_2 B4_2 B10_2 C1_2 -38.29(15) . . . . ?
B9_2 B4_2 B10_2 C1_2 99.73(17) . . . . ?
B1_2 B4_2 B10_2 C1_2 -0.7(2) . . . . ?
B2_2 B4_2 B10_2 C1_2 62.25(19) . . . . ?
B5_2 B4_2 B10_2 C2_2 -99.57(17) . . . . ?
B9_2 B4_2 B10_2 C2_2 38.45(15) . . . . ?
B1_2 B4_2 B10_2 C2_2 -62.0(2) . . . . ?
B2_2 B4_2 B10_2 C2_2 1.0(2) . . . . ?
B5_2 B4_2 B10_2 B9_2 -138.02(18) . . . . ?
B1_2 B4_2 B10_2 B9_2 -100.41(18) . . . . ?
B2_2 B4_2 B10_2 B9_2 -37.48(16) . . . . ?
B9_2 B4_2 B10_2 B5_2 138.02(18) . . . . ?
B1_2 B4_2 B10_2 B5_2 37.61(16) . . . . ?
B2_2 B4_2 B10_2 B5_2 100.54(18) . . . . ?
C9_2 C10_2 C11_2 C12_2 0.3(3) . . . . ?
C19_2 C10_2 C11_2 C12_2 -179.98(18) . . . . ?
Si1_2 N2_2 B11_2 C1_2 179.2(3) . . . . ?
Si1_2 N2_2 B11_2 C6_2 -0.8(5) . . . . ?
C2_2 C1_2 B11_2 N2_2 57.6(3) . . . . ?
B5_2 C1_2 B11_2 N2_2 -157.5(2) . . . . ?
B8_2 C1_2 B11_2 N2_2 -83.5(3) . . . . ?
B10_2 C1_2 B11_2 N2_2 128.2(2) . . . . ?
B7_2 C1_2 B11_2 N2_2 -12.0(3) . . . . ?
C2_2 C1_2 B11_2 C6_2 -122.41(18) . . . . ?
B5_2 C1_2 B11_2 C6_2 22.5(3) . . . . ?
B8_2 C1_2 B11_2 C6_2 96.6(2) . . . . ?
B10_2 C1_2 B11_2 C6_2 -51.8(2) . . . . ?
B7_2 C1_2 B11_2 C6_2 168.08(16) . . . . ?
N1_2 C6_2 B11_2 N2_2 -1.8(8) . . . . ?
N1_2 C6_2 B11_2 C1_2 178.2(6) . . . . ?
C10_2 C11_2 C12_2 C7_2 0.7(3) . . . . ?
C10_2 C11_2 C12_2 C21_2 179.96(18) . . . . ?
N1_2 C7_2 C12_2 C11_2 179.17(17) . . . . ?
C8_2 C7_2 C12_2 C11_2 -1.1(3) . . . . ?
N1_2 C7_2 C12_2 C21_2 0.0(3) . . . . ?
C8_2 C7_2 C12_2 C21_2 179.66(18) . . . . ?
C9_2 C8_2 C17_2 C18_2 -2.9(3) . . . . ?
C7_2 C8_2 C17_2 C18_2 177.92(18) . . . . ?
C9_2 C8_2 C17_2 C23_2 -120.7(2) . . . . ?
C7_2 C8_2 C17_2 C23_2 60.1(2) . . . . ?
C9_2 C8_2 C17_2 C24_2 115.6(2) . . . . ?
C7_2 C8_2 C17_2 C24_2 -63.6(2) . . . . ?
C11_2 C10_2 C19_2 C20_2 7.3(3) . . . . ?
C9_2 C10_2 C19_2 C20_2 -173.00(19) . . . . ?
C11_2 C10_2 C19_2 C25_2 127.8(2) . . . . ?
C9_2 C10_2 C19_2 C25_2 -52.5(2) . . . . ?
C11_2 C10_2 C19_2 C26_2 -112.4(2) . . . . ?
C9_2 C10_2 C19_2 C26_2 67.3(2) . . . . ?
C11_2 C12_2 C21_2 C22_2 120.11(19) . . . . ?
C7_2 C12_2 C21_2 C22_2 -60.7(2) . . . . ?
C11_2 C12_2 C21_2 C28_2 -116.0(2) . . . . ?
C7_2 C12_2 C21_2 C28_2 63.2(2) . . . . ?
C11_2 C12_2 C21_2 C27_2 2.3(3) . . . . ?
C7_2 C12_2 C21_2 C27_2 -178.56(18) . . . . ?


####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2504505'
loop_
_audit_author_name
_audit_author_address
'Qing Ye'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_creation_date             2023-10-24
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C38 H61 B11 N4 Si2'
_chemical_formula_sum            'C38 H61 B11 N4 Si2'
_chemical_formula_weight         748.99
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   13.7127(2)
_cell_length_b                   25.3195(3)
_cell_length_c                   13.17870(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.6140(10)
_cell_angle_gamma                90
_cell_volume                     4447.07(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25605
_cell_measurement_theta_min      3.4820
_cell_measurement_theta_max      73.5840

_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0868
0 -1 1 0.1039
0 -1 0 0.0216
1 0 -1 0.1038
1 -1 -1 0.0998
-1 -1 0 0.0128
1 1 0 0.0294
0 1 1 0.0862
0 -1 -1 0.1020
-1 1 0 0.0361
-1 2 1 0.0511
1 -2 -1 0.0873
-1 -2 0 0.0140
1 2 0 0.0354
-2 -1 0 0.0167
2 1 0 0.0354

_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.963
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     20.00  86.00   0.50    0.07    --   58.45-126.00 -90.00  132
  2  ω     16.00  66.00   0.50    0.07    --   58.45 -95.00   0.00  100
  3  ω     16.00  66.00   0.50    0.07    --   58.45 -95.00 -60.00  100
  4  ω    -88.00 -14.00   0.50    0.07    --  -60.36 126.00  90.00  148
  5  ω     24.00  99.00   0.50    0.07    --   71.26-126.00-120.00  150
  6  ω    -92.00 -31.00   0.50    0.07    --  -76.37 112.00  90.00  122
  7  ω    -92.00 -31.00   0.50    0.07    --  -76.37 112.00  30.00  122
  8  ω   -127.00 -40.00   0.50    0.07    --  -76.37 -15.00   0.00  174
  9  ω   -127.00 -40.00   0.50    0.07    --  -76.37 -15.00 -60.00  174
 10  ω     46.00 133.00   0.50    0.07    --   82.26  15.00-180.00  174
 11  ω     37.00  93.00   0.50    0.07    --   82.26-112.00   0.00  112
 12  ω     40.00  90.00   0.50    0.07    --   82.26 -95.00  60.00  100
 13  ω     37.00  93.00   0.50    0.07    --   82.26-112.00 -30.00  112
 14  ω     37.00  93.00   0.50    0.07    --   82.26-112.00 120.00  112
 15  ω     40.00  90.00   0.50    0.07    --   82.26 -95.00   0.00  100
 16  ω     37.00  93.00   0.50    0.07    --   82.26-112.00 -60.00  112
 17  ω     37.00  93.00   0.50    0.07    --   82.26-112.00  60.00  112
 18  ω     43.00  78.00   0.50    0.07    --   82.26-112.00 -90.00   70
 19  ω     38.00  63.00   0.50    0.07    --   82.26-112.00-180.00   50
 20  ω     55.00 123.00   0.50    0.07    --   82.26  15.00 -60.00  136
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0441177000
_diffrn_orient_matrix_UB_12      0.0362597000
_diffrn_orient_matrix_UB_13      -0.0933571000
_diffrn_orient_matrix_UB_21      0.0988588000
_diffrn_orient_matrix_UB_22      0.0315260000
_diffrn_orient_matrix_UB_23      0.0212638000
_diffrn_orient_matrix_UB_31      0.0406329000
_diffrn_orient_matrix_UB_32      -0.0373226000
_diffrn_orient_matrix_UB_33      -0.0727196000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            44752
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.491
_diffrn_reflns_theta_max         73.821
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8850
_reflns_number_gt                7737
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'

_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)+(0.0527P)²+1.8070P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8850
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.045
_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_
_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 0.31281(3) 0.25248(2) 0.70591(3) 0.01980(10) Uani 1 1 d . . . . .
N1 N 0.24082(9) 0.38403(5) 0.47075(9) 0.0197(2) Uani 1 1 d . . . . .
C1 C 0.18218(11) 0.39279(5) 0.36949(10) 0.0200(3) Uani 1 1 d . . . . .
B1 B 0.35529(11) 0.37195(6) 0.67183(12) 0.0176(3) Uani 1 1 d . . . . .
Si2 Si 0.30055(3) 0.52154(2) 0.63385(3) 0.02526(11) Uani 1 1 d . . . . .
N2 N 0.37379(8) 0.31319(4) 0.70169(9) 0.0182(2) Uani 1 1 d . . . . .
C2 C 0.07874(11) 0.38351(6) 0.34991(11) 0.0229(3) Uani 1 1 d . . . . .
B2 B 0.18456(12) 0.43202(7) 0.71831(13) 0.0217(3) Uani 1 1 d . . . . .
H2 H 0.134716 0.427235 0.638302 0.026 Uiso 1 1 calc R U . . .
N3 N 0.53685(8) 0.28447(5) 0.78673(9) 0.0205(2) Uani 1 1 d . . . . .
C3 C 0.02327(11) 0.39444(6) 0.24986(11) 0.0246(3) Uani 1 1 d . . . . .
H3 H -0.047000 0.388163 0.233403 0.030 Uiso 1 1 calc R U . . .
B3 B 0.18349(13) 0.49011(7) 0.79363(13) 0.0246(3) Uani 1 1 d . . . . .
H3A H 0.131955 0.523956 0.764312 0.030 Uiso 1 1 calc R U . . .
N4 N 0.53757(9) 0.39848(5) 0.64114(9) 0.0204(2) Uani 1 1 d . . . . .
C4 C 0.06720(11) 0.41432(6) 0.17267(11) 0.0241(3) Uani 1 1 d . . . . .
B4 B 0.38372(13) 0.44902(7) 0.83795(12) 0.0227(3) Uani 1 1 d . . . . .
H4 H 0.464140 0.455567 0.836442 0.027 Uiso 1 1 calc R U . . .
C5 C 0.17091(11) 0.42178(6) 0.19614(11) 0.0230(3) Uani 1 1 d . . . . .
H5 H 0.201356 0.434622 0.143262 0.028 Uiso 1 1 calc R U . . .
B5 B 0.30743(14) 0.50036(7) 0.86921(13) 0.0266(4) Uani 1 1 d . . . . .
H5A H 0.338034 0.540934 0.890410 0.032 Uiso 1 1 calc R U . . .
C6 C 0.23089(11) 0.41105(6) 0.29426(11) 0.0215(3) Uani 1 1 d . . . . .
B6 B 0.34091(13) 0.44652(7) 0.95592(13) 0.0265(4) Uani 1 1 d . . . . .
H6 H 0.393713 0.451218 1.034346 0.032 Uiso 1 1 calc R U . . .
C7 C 0.28861(10) 0.37924(5) 0.55409(11) 0.0188(3) Uani 1 1 d . . . . .
B7 B 0.21569(13) 0.47203(7) 0.92774(13) 0.0263(4) Uani 1 1 d . . . . .
H7 H 0.185427 0.493600 0.987931 0.032 Uiso 1 1 calc R U . . .
C8 C 0.47854(10) 0.31845(5) 0.73288(10) 0.0182(3) Uani 1 1 d . . . . .
B8 B 0.23525(13) 0.40280(7) 0.93464(13) 0.0250(3) Uani 1 1 d . . . . .
H8 H 0.217791 0.378637 0.999331 0.030 Uiso 1 1 calc R U . . .
C9 C 0.47708(10) 0.37294(5) 0.68177(10) 0.0177(3) Uani 1 1 d . . . . .
B9 B 0.33950(12) 0.38842(7) 0.88051(12) 0.0217(3) Uani 1 1 d . . . . .
H9 H 0.391341 0.354617 0.909252 0.026 Uiso 1 1 calc R U . . .
C10 C 0.30524(10) 0.40737(5) 0.75240(10) 0.0189(3) Uani 1 1 d . . . . .
B10 B 0.21561(12) 0.37846(7) 0.80524(12) 0.0216(3) Uani 1 1 d . . . . .
H10 H 0.185082 0.337910 0.783590 0.026 Uiso 1 1 calc R U . . .
C11 C 0.28522(11) 0.47436(6) 0.74488(11) 0.0217(3) Uani 1 1 d . . . . .
B11 B 0.13811(13) 0.42991(7) 0.83326(13) 0.0245(3) Uani 1 1 d . . . . .
H11 H 0.056630 0.423758 0.830417 0.029 Uiso 1 1 calc R U . . .
C12 C 0.02918(12) 0.36420(7) 0.43313(12) 0.0312(4) Uani 1 1 d . . . . .
H12A H 0.027415 0.392812 0.482758 0.047 Uiso 1 1 calc R U . . .
H12B H 0.067230 0.334346 0.469985 0.047 Uiso 1 1 calc R U . . .
H12C H -0.039467 0.352855 0.400971 0.047 Uiso 1 1 calc R U . . .
C13 C 0.00408(12) 0.42982(7) 0.06772(12) 0.0323(4) Uani 1 1 d . . . . .
H13A H -0.006505 0.468124 0.065719 0.048 Uiso 1 1 calc R U . . .
H13B H -0.060880 0.411794 0.055593 0.048 Uiso 1 1 calc R U . . .
H13C H 0.038417 0.419675 0.013331 0.048 Uiso 1 1 calc R U . . .
C14 C 0.34228(11) 0.41955(7) 0.31939(12) 0.0285(3) Uani 1 1 d . . . . .
H14A H 0.376400 0.387116 0.349085 0.043 Uiso 1 1 calc R U . . .
H14B H 0.359988 0.448363 0.370045 0.043 Uiso 1 1 calc R U . . .
H14C H 0.363219 0.428739 0.255450 0.043 Uiso 1 1 calc R U . . .
C15 C 0.18665(11) 0.25685(6) 0.61571(13) 0.0289(3) Uani 1 1 d . . . . .
H15A H 0.149359 0.286260 0.636799 0.043 Uiso 1 1 calc R U . . .
H15B H 0.150115 0.223803 0.618354 0.043 Uiso 1 1 calc R U . . .
H15C H 0.193928 0.262778 0.544374 0.043 Uiso 1 1 calc R U . . .
C16 C 0.64167(10) 0.29017(6) 0.82591(11) 0.0212(3) Uani 1 1 d . . . . .
C17 C 0.70655(11) 0.25771(6) 0.78559(12) 0.0239(3) Uani 1 1 d . . . . .
C18 C 0.80904(11) 0.26002(6) 0.83009(12) 0.0276(3) Uani 1 1 d . . . . .
H18 H 0.853030 0.238607 0.801830 0.033 Uiso 1 1 calc R U . . .
C19 C 0.84914(11) 0.29240(7) 0.91403(13) 0.0301(3) Uani 1 1 d . . . . .
C20 C 0.78307(12) 0.32211(6) 0.95617(12) 0.0289(3) Uani 1 1 d . . . . .
H20 H 0.809123 0.343494 1.015608 0.035 Uiso 1 1 calc R U . . .
C21 C 0.67982(11) 0.32156(6) 0.91403(11) 0.0246(3) Uani 1 1 d . . . . .
C22 C 0.63630(10) 0.37929(5) 0.64382(11) 0.0205(3) Uani 1 1 d . . . . .
C23 C 0.71916(11) 0.40175(6) 0.71274(11) 0.0239(3) Uani 1 1 d . . . . .
C24 C 0.81448(11) 0.38388(6) 0.70980(12) 0.0271(3) Uani 1 1 d . . . . .
H24 H 0.871242 0.398519 0.757035 0.032 Uiso 1 1 calc R U . . .
C25 C 0.82912(11) 0.34531(6) 0.63990(12) 0.0276(3) Uani 1 1 d . . . . .
C26 C 0.74578(11) 0.32563(6) 0.56886(11) 0.0256(3) Uani 1 1 d . . . . .
H26 H 0.755107 0.300319 0.518769 0.031 Uiso 1 1 calc R U . . .
C27 C 0.64846(11) 0.34207(6) 0.56907(11) 0.0221(3) Uani 1 1 d . . . . .
C28 C 0.31214(17) 0.58932(7) 0.68868(15) 0.0429(5) Uani 1 1 d . . . . .
H28A H 0.375879 0.592653 0.740823 0.064 Uiso 1 1 calc R U . . .
H28B H 0.256411 0.596205 0.721706 0.064 Uiso 1 1 calc R U . . .
H28C H 0.310265 0.614934 0.632499 0.064 Uiso 1 1 calc R U . . .
C29 C 0.38296(12) 0.19909(6) 0.65692(13) 0.0285(3) Uani 1 1 d . . . . .
H29A H 0.445257 0.191647 0.709003 0.043 Uiso 1 1 calc R U . . .
H29B H 0.398932 0.210404 0.591579 0.043 Uiso 1 1 calc R U . . .
H29C H 0.341632 0.167101 0.644378 0.043 Uiso 1 1 calc R U . . .
C30 C 0.30307(12) 0.23692(6) 0.84148(12) 0.0284(3) Uani 1 1 d . . . . .
H30A H 0.266973 0.265399 0.867316 0.043 Uiso 1 1 calc R U . . .
H30B H 0.370522 0.233540 0.886891 0.043 Uiso 1 1 calc R U . . .
H30C H 0.266596 0.203630 0.841480 0.043 Uiso 1 1 calc R U . . .
C31 C 0.66558(12) 0.22096(6) 0.69658(12) 0.0291(3) Uani 1 1 d . . . . .
H31A H 0.624688 0.193699 0.719388 0.044 Uiso 1 1 calc R U . . .
H31B H 0.721212 0.204245 0.673695 0.044 Uiso 1 1 calc R U . . .
H31C H 0.624047 0.240904 0.638480 0.044 Uiso 1 1 calc R U . . .
C32 C 0.96129(12) 0.29618(8) 0.95662(16) 0.0412(4) Uani 1 1 d . . . . .
H32A H 0.975852 0.302125 1.032176 0.062 Uiso 1 1 calc R U . . .
H32B H 0.987768 0.325654 0.923034 0.062 Uiso 1 1 calc R U . . .
H32C H 0.992988 0.263204 0.942276 0.062 Uiso 1 1 calc R U . . .
C33 C 0.61073(12) 0.35276(7) 0.96469(12) 0.0310(3) Uani 1 1 d . . . . .
H33A H 0.649971 0.370158 1.027575 0.046 Uiso 1 1 calc R U . . .
H33B H 0.561596 0.328951 0.983773 0.046 Uiso 1 1 calc R U . . .
H33C H 0.575629 0.379502 0.915710 0.046 Uiso 1 1 calc R U . . .
C34 C 0.70623(13) 0.44351(6) 0.78966(13) 0.0318(4) Uani 1 1 d . . . . .
H34A H 0.691784 0.426665 0.851458 0.048 Uiso 1 1 calc R U . . .
H34B H 0.650457 0.466779 0.757316 0.048 Uiso 1 1 calc R U . . .
H34C H 0.768029 0.464284 0.810323 0.048 Uiso 1 1 calc R U . . .
C35 C 0.93304(12) 0.32404(8) 0.64405(14) 0.0364(4) Uani 1 1 d . . . . .
H35A H 0.952992 0.299990 0.703602 0.055 Uiso 1 1 calc R U . . .
H35B H 0.980744 0.353425 0.651929 0.055 Uiso 1 1 calc R U . . .
H35C H 0.932719 0.304918 0.579322 0.055 Uiso 1 1 calc R U . . .
C36 C 0.55960(11) 0.32053(6) 0.49039(12) 0.0282(3) Uani 1 1 d . . . . .
H36A H 0.514407 0.302613 0.526817 0.042 Uiso 1 1 calc R U . . .
H36B H 0.582697 0.295348 0.444640 0.042 Uiso 1 1 calc R U . . .
H36C H 0.523805 0.349605 0.448465 0.042 Uiso 1 1 calc R U . . .
C37 C 0.41360(12) 0.50642(7) 0.58623(13) 0.0323(4) Uani 1 1 d . . . . .
H37A H 0.473193 0.509456 0.644002 0.048 Uiso 1 1 calc R U . . .
H37B H 0.418833 0.531410 0.530965 0.048 Uiso 1 1 calc R U . . .
H37C H 0.408856 0.470376 0.558420 0.048 Uiso 1 1 calc R U . . .
C38 C 0.18524(13) 0.51900(7) 0.52579(13) 0.0330(4) Uani 1 1 d . . . . .
H38A H 0.126068 0.524459 0.554172 0.049 Uiso 1 1 calc R U . . .
H38B H 0.180706 0.484432 0.491534 0.049 Uiso 1 1 calc R U . . .
H38C H 0.188315 0.546765 0.474830 0.049 Uiso 1 1 calc R U . . .


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 N2 1.7571(12) . ?
Si1 C15 1.8574(15) . ?
Si1 C29 1.8605(16) . ?
Si1 C30 1.8647(15) . ?
N1 C7 1.1453(18) . ?
N1 C1 1.4041(17) . ?
C1 C6 1.398(2) . ?
C1 C2 1.401(2) . ?
B1 N2 1.5446(18) . ?
B1 C7 1.615(2) . ?
B1 C9 1.644(2) . ?
B1 C10 1.657(2) . ?
Si2 C37 1.8443(16) . ?
Si2 C28 1.8545(18) . ?
Si2 C38 1.8634(17) . ?
Si2 C11 1.9383(15) . ?
N2 C8 1.4043(17) . ?
C2 C3 1.386(2) . ?
C2 C12 1.501(2) . ?
B2 C11 1.717(2) . ?
B2 C10 1.726(2) . ?
B2 B10 1.762(2) . ?
B2 B3 1.776(2) . ?
B2 B11 1.777(2) . ?
N3 C8 1.2713(18) . ?
N3 C16 1.4157(17) . ?
C3 C4 1.393(2) . ?
B3 C11 1.715(2) . ?
B3 B11 1.771(2) . ?
B3 B5 1.775(3) . ?
B3 B7 1.778(2) . ?
N4 C9 1.2656(18) . ?
N4 C22 1.4309(17) . ?
C4 C5 1.395(2) . ?
C4 C13 1.501(2) . ?
B4 C11 1.721(2) . ?
B4 C10 1.723(2) . ?
B4 B5 1.777(2) . ?
B4 B6 1.788(2) . ?
B4 B9 1.788(2) . ?
C5 C6 1.386(2) . ?
B5 C11 1.725(2) . ?
B5 B6 1.768(3) . ?
B5 B7 1.774(3) . ?
C6 C14 1.500(2) . ?
B6 B9 1.773(2) . ?
B6 B7 1.790(2) . ?
B6 B8 1.792(3) . ?
B7 B8 1.773(2) . ?
B7 B11 1.788(3) . ?
C8 C9 1.5333(18) . ?
B8 B10 1.773(2) . ?
B8 B9 1.779(2) . ?
B8 B11 1.787(2) . ?
B9 C10 1.711(2) . ?
B9 B10 1.772(2) . ?
C10 B10 1.713(2) . ?
C10 C11 1.7173(19) . ?
B10 B11 1.774(2) . ?
C16 C21 1.403(2) . ?
C16 C17 1.404(2) . ?
C17 C18 1.391(2) . ?
C17 C31 1.499(2) . ?
C18 C19 1.383(2) . ?
C19 C20 1.390(2) . ?
C19 C32 1.511(2) . ?
C20 C21 1.394(2) . ?
C21 C33 1.505(2) . ?
C22 C23 1.398(2) . ?
C22 C27 1.401(2) . ?
C23 C24 1.392(2) . ?
C23 C34 1.504(2) . ?
C24 C25 1.389(2) . ?
C25 C26 1.388(2) . ?
C25 C35 1.512(2) . ?
C26 C27 1.399(2) . ?
C27 C36 1.504(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 C15 107.82(6) . . ?
N2 Si1 C29 109.62(6) . . ?
C15 Si1 C29 107.51(7) . . ?
N2 Si1 C30 110.93(6) . . ?
C15 Si1 C30 111.09(7) . . ?
C29 Si1 C30 109.78(7) . . ?
C7 N1 C1 176.99(14) . . ?
C6 C1 C2 123.85(13) . . ?
C6 C1 N1 117.64(13) . . ?
C2 C1 N1 118.50(12) . . ?
N2 B1 C7 112.12(11) . . ?
N2 B1 C9 83.77(10) . . ?
C7 B1 C9 114.16(11) . . ?
N2 B1 C10 115.22(11) . . ?
C7 B1 C10 109.12(11) . . ?
C9 B1 C10 120.45(11) . . ?
C37 Si2 C28 108.83(9) . . ?
C37 Si2 C38 111.27(8) . . ?
C28 Si2 C38 108.01(9) . . ?
C37 Si2 C11 112.22(7) . . ?
C28 Si2 C11 106.90(7) . . ?
C38 Si2 C11 109.41(7) . . ?
C8 N2 B1 94.50(10) . . ?
C8 N2 Si1 122.37(9) . . ?
B1 N2 Si1 143.12(9) . . ?
C3 C2 C1 116.54(13) . . ?
C3 C2 C12 121.23(13) . . ?
C1 C2 C12 122.21(13) . . ?
C11 B2 C10 59.83(8) . . ?
C11 B2 B10 106.76(11) . . ?
C10 B2 B10 58.82(9) . . ?
C11 B2 B3 58.75(9) . . ?
C10 B2 B3 106.70(11) . . ?
B10 B2 B3 107.85(11) . . ?
C11 B2 B11 106.09(11) . . ?
C10 B2 B11 106.33(11) . . ?
B10 B2 B11 60.18(9) . . ?
B3 B2 B11 59.79(9) . . ?
C8 N3 C16 125.86(12) . . ?
C2 C3 C4 122.15(14) . . ?
C11 B3 B11 106.47(11) . . ?
C11 B3 B5 59.22(9) . . ?
B11 B3 B5 108.47(12) . . ?
C11 B3 B2 58.90(9) . . ?
B11 B3 B2 60.12(9) . . ?
B5 B3 B2 107.57(11) . . ?
C11 B3 B7 106.21(12) . . ?
B11 B3 B7 60.50(10) . . ?
B5 B3 B7 59.93(10) . . ?
B2 B3 B7 108.03(12) . . ?
C9 N4 C22 121.78(12) . . ?
C3 C4 C5 118.72(13) . . ?
C3 C4 C13 120.86(14) . . ?
C5 C4 C13 120.36(13) . . ?
C11 B4 C10 59.82(8) . . ?
C11 B4 B5 59.08(9) . . ?
C10 B4 B5 106.75(11) . . ?
C11 B4 B6 105.65(11) . . ?
C10 B4 B6 105.37(11) . . ?
B5 B4 B6 59.49(10) . . ?
C11 B4 B9 106.05(11) . . ?
C10 B4 B9 58.30(9) . . ?
B5 B4 B9 107.07(12) . . ?
B6 B4 B9 59.46(9) . . ?
C6 C5 C4 122.02(13) . . ?
C11 B5 B6 106.29(12) . . ?
C11 B5 B7 105.90(12) . . ?
B6 B5 B7 60.68(10) . . ?
C11 B5 B3 58.64(9) . . ?
B6 B5 B3 108.58(13) . . ?
B7 B5 B3 60.12(10) . . ?
C11 B5 B4 58.84(9) . . ?
B6 B5 B4 60.56(10) . . ?
B7 B5 B4 108.75(12) . . ?
B3 B5 B4 107.53(12) . . ?
C5 C6 C1 116.66(13) . . ?
C5 C6 C14 121.83(13) . . ?
C1 C6 C14 121.50(13) . . ?
B5 B6 B9 108.09(12) . . ?
B5 B6 B4 59.95(9) . . ?
B9 B6 B4 60.28(9) . . ?
B5 B6 B7 59.82(10) . . ?
B9 B6 B7 107.45(12) . . ?
B4 B6 B7 107.59(12) . . ?
B5 B6 B8 107.32(12) . . ?
B9 B6 B8 59.87(9) . . ?
B4 B6 B8 107.74(12) . . ?
B7 B6 B8 59.32(10) . . ?
N1 C7 B1 179.39(16) . . ?
B8 B7 B5 107.92(12) . . ?
B8 B7 B3 107.75(12) . . ?
B5 B7 B3 59.96(10) . . ?
B8 B7 B11 60.25(10) . . ?
B5 B7 B11 107.75(11) . . ?
B3 B7 B11 59.56(10) . . ?
B8 B7 B6 60.41(10) . . ?
B5 B7 B6 59.49(10) . . ?
B3 B7 B6 107.51(11) . . ?
B11 B7 B6 108.28(12) . . ?
N3 C8 N2 124.39(12) . . ?
N3 C8 C9 142.72(13) . . ?
N2 C8 C9 92.87(10) . . ?
B7 B8 B10 107.91(12) . . ?
B7 B8 B9 107.94(12) . . ?
B10 B8 B9 59.85(9) . . ?
B7 B8 B11 60.30(10) . . ?
B10 B8 B11 59.78(9) . . ?
B9 B8 B11 107.86(11) . . ?
B7 B8 B6 60.27(10) . . ?
B10 B8 B6 107.42(11) . . ?
B9 B8 B6 59.53(9) . . ?
B11 B8 B6 108.21(12) . . ?
N4 C9 C8 134.70(13) . . ?
N4 C9 B1 136.77(12) . . ?
C8 C9 B1 85.94(10) . . ?
C10 B9 B10 58.88(8) . . ?
C10 B9 B6 106.53(11) . . ?
B10 B9 B6 108.32(12) . . ?
C10 B9 B8 106.16(11) . . ?
B10 B9 B8 59.91(9) . . ?
B6 B9 B8 60.61(10) . . ?
C10 B9 B4 58.96(9) . . ?
B10 B9 B4 107.32(11) . . ?
B6 B9 B4 60.26(9) . . ?
B8 B9 B4 108.30(12) . . ?
B1 C10 B9 114.92(11) . . ?
B1 C10 B10 118.30(11) . . ?
B9 C10 B10 62.33(9) . . ?
B1 C10 C11 125.61(11) . . ?
B9 C10 C11 109.70(10) . . ?
B10 C10 C11 108.99(10) . . ?
B1 C10 B4 117.47(11) . . ?
B9 C10 B4 62.74(9) . . ?
B10 C10 B4 113.13(11) . . ?
C11 C10 B4 60.01(9) . . ?
B1 C10 B2 123.04(11) . . ?
B9 C10 B2 112.46(11) . . ?
B10 C10 B2 61.62(9) . . ?
C11 C10 B2 59.83(9) . . ?
B4 C10 B2 111.21(11) . . ?
C10 B10 B2 59.56(9) . . ?
C10 B10 B9 58.78(9) . . ?
B2 B10 B9 107.91(12) . . ?
C10 B10 B8 106.34(12) . . ?
B2 B10 B8 108.46(12) . . ?
B9 B10 B8 60.24(9) . . ?
C10 B10 B11 107.04(11) . . ?
B2 B10 B11 60.34(9) . . ?
B9 B10 B11 108.74(12) . . ?
B8 B10 B11 60.49(9) . . ?
B3 C11 C10 109.95(11) . . ?
B3 C11 B2 62.34(9) . . ?
C10 C11 B2 60.34(8) . . ?
B3 C11 B4 113.02(11) . . ?
C10 C11 B4 60.17(8) . . ?
B2 C11 B4 111.77(11) . . ?
B3 C11 B5 62.13(10) . . ?
C10 C11 B5 109.39(11) . . ?
B2 C11 B5 112.68(11) . . ?
B4 C11 B5 62.08(9) . . ?
B3 C11 Si2 112.45(9) . . ?
C10 C11 Si2 127.44(9) . . ?
B2 C11 Si2 117.10(9) . . ?
B4 C11 Si2 124.16(10) . . ?
B5 C11 Si2 117.11(10) . . ?
B3 B11 B10 107.54(11) . . ?
B3 B11 B2 60.09(9) . . ?
B10 B11 B2 59.49(9) . . ?
B3 B11 B8 107.42(12) . . ?
B10 B11 B8 59.73(9) . . ?
B2 B11 B8 107.18(11) . . ?
B3 B11 B7 59.94(10) . . ?
B10 B11 B7 107.20(12) . . ?
B2 B11 B7 107.57(12) . . ?
B8 B11 B7 59.45(10) . . ?
C21 C16 C17 119.92(13) . . ?
C21 C16 N3 120.56(13) . . ?
C17 C16 N3 118.79(13) . . ?
C18 C17 C16 118.89(14) . . ?
C18 C17 C31 120.76(14) . . ?
C16 C17 C31 120.35(13) . . ?
C19 C18 C17 122.31(15) . . ?
C18 C19 C20 117.82(14) . . ?
C18 C19 C32 120.87(15) . . ?
C20 C19 C32 121.30(16) . . ?
C19 C20 C21 122.13(15) . . ?
C20 C21 C16 118.78(14) . . ?
C20 C21 C33 120.29(14) . . ?
C16 C21 C33 120.90(13) . . ?
C23 C22 C27 121.16(13) . . ?
C23 C22 N4 119.85(13) . . ?
C27 C22 N4 118.64(13) . . ?
C24 C23 C22 118.34(14) . . ?
C24 C23 C34 120.50(14) . . ?
C22 C23 C34 121.15(13) . . ?
C25 C24 C23 122.01(14) . . ?
C26 C25 C24 118.37(14) . . ?
C26 C25 C35 121.04(15) . . ?
C24 C25 C35 120.55(15) . . ?
C25 C26 C27 121.75(14) . . ?
C26 C27 C22 118.23(13) . . ?
C26 C27 C36 120.62(13) . . ?
C22 C27 C36 121.15(13) . . ?

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
C7 B1 N2 C8 126.51(11) . . . . ?
C9 B1 N2 C8 12.93(10) . . . . ?
C10 B1 N2 C8 -107.88(12) . . . . ?
C7 B1 N2 Si1 -52.71(19) . . . . ?
C9 B1 N2 Si1 -166.29(13) . . . . ?
C10 B1 N2 Si1 72.90(19) . . . . ?
C15 Si1 N2 C8 -159.31(11) . . . . ?
C29 Si1 N2 C8 -42.56(12) . . . . ?
C30 Si1 N2 C8 78.84(12) . . . . ?
C15 Si1 N2 B1 19.76(17) . . . . ?
C29 Si1 N2 B1 136.52(15) . . . . ?
C30 Si1 N2 B1 -102.08(16) . . . . ?
C6 C1 C2 C3 -1.3(2) . . . . ?
N1 C1 C2 C3 177.80(13) . . . . ?
C6 C1 C2 C12 -179.60(14) . . . . ?
N1 C1 C2 C12 -0.5(2) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C12 C2 C3 C4 177.45(15) . . . . ?
C10 B2 B3 C11 37.26(10) . . . . ?
B10 B2 B3 C11 99.14(12) . . . . ?
B11 B2 B3 C11 136.76(12) . . . . ?
C11 B2 B3 B11 -136.76(12) . . . . ?
C10 B2 B3 B11 -99.50(12) . . . . ?
B10 B2 B3 B11 -37.61(11) . . . . ?
C11 B2 B3 B5 -35.14(11) . . . . ?
C10 B2 B3 B5 2.11(15) . . . . ?
B10 B2 B3 B5 64.00(14) . . . . ?
B11 B2 B3 B5 101.61(13) . . . . ?
C11 B2 B3 B7 -98.42(13) . . . . ?
C10 B2 B3 B7 -61.16(14) . . . . ?
B10 B2 B3 B7 0.73(15) . . . . ?
B11 B2 B3 B7 38.34(11) . . . . ?
C2 C3 C4 C5 2.1(2) . . . . ?
C2 C3 C4 C13 -175.07(14) . . . . ?
C3 C4 C5 C6 -1.3(2) . . . . ?
C13 C4 C5 C6 175.89(14) . . . . ?
B11 B3 B5 C11 98.57(12) . . . . ?
B2 B3 B5 C11 35.01(11) . . . . ?
B7 B3 B5 C11 136.07(12) . . . . ?
C11 B3 B5 B6 -98.15(12) . . . . ?
B11 B3 B5 B6 0.42(15) . . . . ?
B2 B3 B5 B6 -63.14(14) . . . . ?
B7 B3 B5 B6 37.92(11) . . . . ?
C11 B3 B5 B7 -136.07(12) . . . . ?
B11 B3 B5 B7 -37.50(11) . . . . ?
B2 B3 B5 B7 -101.06(13) . . . . ?
C11 B3 B5 B4 -34.11(11) . . . . ?
B11 B3 B5 B4 64.46(14) . . . . ?
B2 B3 B5 B4 0.90(15) . . . . ?
B7 B3 B5 B4 101.96(13) . . . . ?
C10 B4 B5 C11 -37.60(10) . . . . ?
B6 B4 B5 C11 -135.88(12) . . . . ?
B9 B4 B5 C11 -98.81(12) . . . . ?
C11 B4 B5 B6 135.88(12) . . . . ?
C10 B4 B5 B6 98.27(12) . . . . ?
B9 B4 B5 B6 37.07(11) . . . . ?
C11 B4 B5 B7 97.63(13) . . . . ?
C10 B4 B5 B7 60.03(14) . . . . ?
B6 B4 B5 B7 -38.24(12) . . . . ?
B9 B4 B5 B7 -1.18(15) . . . . ?
C11 B4 B5 B3 34.03(11) . . . . ?
C10 B4 B5 B3 -3.57(15) . . . . ?
B6 B4 B5 B3 -101.85(13) . . . . ?
B9 B4 B5 B3 -64.78(14) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C4 C5 C6 C14 -179.49(14) . . . . ?
C2 C1 C6 C5 2.0(2) . . . . ?
N1 C1 C6 C5 -177.06(12) . . . . ?
C2 C1 C6 C14 -179.13(14) . . . . ?
N1 C1 C6 C14 1.8(2) . . . . ?
C11 B5 B6 B9 0.68(16) . . . . ?
B7 B5 B6 B9 100.08(13) . . . . ?
B3 B5 B6 B9 62.41(15) . . . . ?
B4 B5 B6 B9 -37.68(11) . . . . ?
C11 B5 B6 B4 38.37(11) . . . . ?
B7 B5 B6 B4 137.76(12) . . . . ?
B3 B5 B6 B4 100.09(12) . . . . ?
C11 B5 B6 B7 -99.39(13) . . . . ?
B3 B5 B6 B7 -37.67(11) . . . . ?
B4 B5 B6 B7 -137.76(12) . . . . ?
C11 B5 B6 B8 -62.49(14) . . . . ?
B7 B5 B6 B8 36.91(11) . . . . ?
B3 B5 B6 B8 -0.76(15) . . . . ?
B4 B5 B6 B8 -100.85(12) . . . . ?
C11 B4 B6 B5 -38.34(11) . . . . ?
C10 B4 B6 B5 -100.66(12) . . . . ?
B9 B4 B6 B5 -138.01(12) . . . . ?
C11 B4 B6 B9 99.67(12) . . . . ?
C10 B4 B6 B9 37.35(10) . . . . ?
B5 B4 B6 B9 138.01(12) . . . . ?
C11 B4 B6 B7 -0.77(15) . . . . ?
C10 B4 B6 B7 -63.10(14) . . . . ?
B5 B4 B6 B7 37.57(12) . . . . ?
B9 B4 B6 B7 -100.44(13) . . . . ?
C11 B4 B6 B8 61.80(14) . . . . ?
C10 B4 B6 B8 -0.52(15) . . . . ?
B5 B4 B6 B8 100.14(13) . . . . ?
B9 B4 B6 B8 -37.87(11) . . . . ?
C11 B5 B7 B8 62.52(15) . . . . ?
B6 B5 B7 B8 -37.54(11) . . . . ?
B3 B5 B7 B8 100.54(13) . . . . ?
B4 B5 B7 B8 0.65(16) . . . . ?
C11 B5 B7 B3 -38.02(11) . . . . ?
B6 B5 B7 B3 -138.08(12) . . . . ?
B4 B5 B7 B3 -99.89(13) . . . . ?
C11 B5 B7 B11 -1.11(15) . . . . ?
B6 B5 B7 B11 -101.17(13) . . . . ?
B3 B5 B7 B11 36.91(11) . . . . ?
B4 B5 B7 B11 -62.98(15) . . . . ?
C11 B5 B7 B6 100.06(12) . . . . ?
B3 B5 B7 B6 138.08(12) . . . . ?
B4 B5 B7 B6 38.19(11) . . . . ?
C11 B3 B7 B8 -62.48(15) . . . . ?
B11 B3 B7 B8 37.59(11) . . . . ?
B5 B3 B7 B8 -100.85(13) . . . . ?
B2 B3 B7 B8 -0.58(16) . . . . ?
C11 B3 B7 B5 38.37(11) . . . . ?
B11 B3 B7 B5 138.44(12) . . . . ?
B2 B3 B7 B5 100.27(13) . . . . ?
C11 B3 B7 B11 -100.07(12) . . . . ?
B5 B3 B7 B11 -138.44(12) . . . . ?
B2 B3 B7 B11 -38.17(11) . . . . ?
C11 B3 B7 B6 1.24(16) . . . . ?
B11 B3 B7 B6 101.31(13) . . . . ?
B5 B3 B7 B6 -37.13(11) . . . . ?
B2 B3 B7 B6 63.14(15) . . . . ?
B5 B6 B7 B8 138.19(12) . . . . ?
B9 B6 B7 B8 37.02(11) . . . . ?
B4 B6 B7 B8 100.57(13) . . . . ?
B9 B6 B7 B5 -101.17(13) . . . . ?
B4 B6 B7 B5 -37.62(11) . . . . ?
B8 B6 B7 B5 -138.19(12) . . . . ?
B5 B6 B7 B3 37.33(11) . . . . ?
B9 B6 B7 B3 -63.84(15) . . . . ?
B4 B6 B7 B3 -0.29(16) . . . . ?
B8 B6 B7 B3 -100.86(13) . . . . ?
B5 B6 B7 B11 100.25(12) . . . . ?
B9 B6 B7 B11 -0.92(15) . . . . ?
B4 B6 B7 B11 62.63(15) . . . . ?
B8 B6 B7 B11 -37.94(11) . . . . ?
C16 N3 C8 N2 -175.10(13) . . . . ?
C16 N3 C8 C9 2.6(3) . . . . ?
B1 N2 C8 N3 164.78(14) . . . . ?
Si1 N2 C8 N3 -15.78(18) . . . . ?
B1 N2 C8 C9 -13.81(10) . . . . ?
Si1 N2 C8 C9 165.63(9) . . . . ?
B5 B7 B8 B10 -63.11(15) . . . . ?
B3 B7 B8 B10 0.22(16) . . . . ?
B11 B7 B8 B10 37.50(11) . . . . ?
B6 B7 B8 B10 -100.24(12) . . . . ?
B5 B7 B8 B9 0.14(16) . . . . ?
B3 B7 B8 B9 63.46(15) . . . . ?
B11 B7 B8 B9 100.75(12) . . . . ?
B6 B7 B8 B9 -36.99(11) . . . . ?
B5 B7 B8 B11 -100.61(12) . . . . ?
B3 B7 B8 B11 -37.29(11) . . . . ?
B6 B7 B8 B11 -137.74(12) . . . . ?
B5 B7 B8 B6 37.13(11) . . . . ?
B3 B7 B8 B6 100.45(13) . . . . ?
B11 B7 B8 B6 137.74(12) . . . . ?
B5 B6 B8 B7 -37.13(11) . . . . ?
B9 B6 B8 B7 -138.38(12) . . . . ?
B4 B6 B8 B7 -100.33(13) . . . . ?
B5 B6 B8 B10 63.93(14) . . . . ?
B9 B6 B8 B10 -37.31(11) . . . . ?
B4 B6 B8 B10 0.74(16) . . . . ?
B7 B6 B8 B10 101.07(12) . . . . ?
B5 B6 B8 B9 101.25(12) . . . . ?
B4 B6 B8 B9 38.05(11) . . . . ?
B7 B6 B8 B9 138.38(12) . . . . ?
B5 B6 B8 B11 0.82(15) . . . . ?
B9 B6 B8 B11 -100.43(12) . . . . ?
B4 B6 B8 B11 -62.38(14) . . . . ?
B7 B6 B8 B11 37.95(11) . . . . ?
C22 N4 C9 C8 -5.8(2) . . . . ?
C22 N4 C9 B1 -160.95(15) . . . . ?
N3 C8 C9 N4 31.6(3) . . . . ?
N2 C8 C9 N4 -150.27(16) . . . . ?
N3 C8 C9 B1 -165.13(19) . . . . ?
N2 C8 C9 B1 12.95(10) . . . . ?
N2 B1 C9 N4 150.76(17) . . . . ?
C7 B1 C9 N4 39.3(2) . . . . ?
C10 B1 C9 N4 -93.57(19) . . . . ?
N2 B1 C9 C8 -11.81(9) . . . . ?
C7 B1 C9 C8 -123.30(12) . . . . ?
C10 B1 C9 C8 103.85(13) . . . . ?
B5 B6 B9 C10 -0.38(15) . . . . ?
B4 B6 B9 C10 -37.91(11) . . . . ?
B7 B6 B9 C10 62.77(14) . . . . ?
B8 B6 B9 C10 99.55(12) . . . . ?
B5 B6 B9 B10 -62.37(15) . . . . ?
B4 B6 B9 B10 -99.90(12) . . . . ?
B7 B6 B9 B10 0.78(15) . . . . ?
B8 B6 B9 B10 37.56(11) . . . . ?
B5 B6 B9 B8 -99.93(13) . . . . ?
B4 B6 B9 B8 -137.47(12) . . . . ?
B7 B6 B9 B8 -36.78(11) . . . . ?
B5 B6 B9 B4 37.53(11) . . . . ?
B7 B6 B9 B4 100.68(13) . . . . ?
B8 B6 B9 B4 137.47(12) . . . . ?
B7 B8 B9 C10 -62.86(14) . . . . ?
B10 B8 B9 C10 37.84(11) . . . . ?
B11 B8 B9 C10 0.85(15) . . . . ?
B6 B8 B9 C10 -100.18(12) . . . . ?
B7 B8 B9 B10 -100.70(13) . . . . ?
B11 B8 B9 B10 -36.99(11) . . . . ?
B6 B8 B9 B10 -138.02(12) . . . . ?
B7 B8 B9 B6 37.32(11) . . . . ?
B10 B8 B9 B6 138.02(12) . . . . ?
B11 B8 B9 B6 101.03(13) . . . . ?
B7 B8 B9 B4 -0.87(15) . . . . ?
B10 B8 B9 B4 99.83(12) . . . . ?
B11 B8 B9 B4 62.85(15) . . . . ?
B6 B8 B9 B4 -38.19(11) . . . . ?
C11 B4 B9 C10 37.58(10) . . . . ?
B5 B4 B9 C10 99.48(12) . . . . ?
B6 B4 B9 C10 136.57(12) . . . . ?
C11 B4 B9 B10 2.61(14) . . . . ?
C10 B4 B9 B10 -34.97(10) . . . . ?
B5 B4 B9 B10 64.51(13) . . . . ?
B6 B4 B9 B10 101.60(12) . . . . ?
C11 B4 B9 B6 -98.99(12) . . . . ?
C10 B4 B9 B6 -136.57(12) . . . . ?
B5 B4 B9 B6 -37.08(11) . . . . ?
C11 B4 B9 B8 -60.64(13) . . . . ?
C10 B4 B9 B8 -98.22(12) . . . . ?
B5 B4 B9 B8 1.26(15) . . . . ?
B6 B4 B9 B8 38.34(11) . . . . ?
N2 B1 C10 B9 32.54(16) . . . . ?
C7 B1 C10 B9 159.69(11) . . . . ?
C9 B1 C10 B9 -65.38(16) . . . . ?
N2 B1 C10 B10 -38.11(17) . . . . ?
C7 B1 C10 B10 89.03(14) . . . . ?
C9 B1 C10 B10 -136.03(13) . . . . ?
N2 B1 C10 C11 174.73(11) . . . . ?
C7 B1 C10 C11 -58.13(16) . . . . ?
C9 B1 C10 C11 76.80(17) . . . . ?
N2 B1 C10 B4 103.42(14) . . . . ?
C7 B1 C10 B4 -129.44(12) . . . . ?
C9 B1 C10 B4 5.49(18) . . . . ?
N2 B1 C10 B2 -111.03(14) . . . . ?
C7 B1 C10 B2 16.11(17) . . . . ?
C9 B1 C10 B2 151.05(12) . . . . ?
B10 B9 C10 B1 -110.28(13) . . . . ?
B6 B9 C10 B1 147.95(12) . . . . ?
B8 B9 C10 B1 -148.60(12) . . . . ?
B4 B9 C10 B1 109.44(13) . . . . ?
B6 B9 C10 B10 -101.76(12) . . . . ?
B8 B9 C10 B10 -38.32(11) . . . . ?
B4 B9 C10 B10 -140.27(12) . . . . ?
B10 B9 C10 C11 101.68(11) . . . . ?
B6 B9 C10 C11 -0.08(14) . . . . ?
B8 B9 C10 C11 63.37(14) . . . . ?
B4 B9 C10 C11 -38.59(10) . . . . ?
B10 B9 C10 B4 140.27(12) . . . . ?
B6 B9 C10 B4 38.51(11) . . . . ?
B8 B9 C10 B4 101.96(12) . . . . ?
B10 B9 C10 B2 37.13(11) . . . . ?
B6 B9 C10 B2 -64.63(14) . . . . ?
B8 B9 C10 B2 -1.19(15) . . . . ?
B4 B9 C10 B2 -103.15(12) . . . . ?
C11 B4 C10 B1 117.24(12) . . . . ?
B5 B4 C10 B1 154.51(12) . . . . ?
B6 B4 C10 B1 -143.33(12) . . . . ?
B9 B4 C10 B1 -105.45(13) . . . . ?
C11 B4 C10 B9 -137.31(11) . . . . ?
B5 B4 C10 B9 -100.04(12) . . . . ?
B6 B4 C10 B9 -37.88(11) . . . . ?
C11 B4 C10 B10 -99.32(12) . . . . ?
B5 B4 C10 B10 -62.05(14) . . . . ?
B6 B4 C10 B10 0.11(15) . . . . ?
B9 B4 C10 B10 37.99(11) . . . . ?
B5 B4 C10 C11 37.27(10) . . . . ?
B6 B4 C10 C11 99.43(12) . . . . ?
B9 B4 C10 C11 137.31(11) . . . . ?
C11 B4 C10 B2 -32.19(10) . . . . ?
B5 B4 C10 B2 5.09(15) . . . . ?
B6 B4 C10 B2 67.24(14) . . . . ?
B9 B4 C10 B2 105.13(12) . . . . ?
C11 B2 C10 B1 -115.18(13) . . . . ?
B10 B2 C10 B1 106.95(14) . . . . ?
B3 B2 C10 B1 -151.95(12) . . . . ?
B11 B2 C10 B1 145.40(13) . . . . ?
C11 B2 C10 B9 100.46(12) . . . . ?
B10 B2 C10 B9 -37.42(11) . . . . ?
B3 B2 C10 B9 63.68(14) . . . . ?
B11 B2 C10 B9 1.04(15) . . . . ?
C11 B2 C10 B10 137.88(11) . . . . ?
B3 B2 C10 B10 101.10(12) . . . . ?
B11 B2 C10 B10 38.45(11) . . . . ?
B10 B2 C10 C11 -137.88(11) . . . . ?
B3 B2 C10 C11 -36.78(10) . . . . ?
B11 B2 C10 C11 -99.42(12) . . . . ?
C11 B2 C10 B4 32.25(10) . . . . ?
B10 B2 C10 B4 -105.62(12) . . . . ?
B3 B2 C10 B4 -4.52(14) . . . . ?
B11 B2 C10 B4 -67.17(14) . . . . ?
B1 C10 B10 B2 -114.39(13) . . . . ?
B9 C10 B10 B2 140.65(12) . . . . ?
C11 C10 B10 B2 37.82(10) . . . . ?
B4 C10 B10 B2 102.50(12) . . . . ?
B1 C10 B10 B9 104.96(13) . . . . ?
C11 C10 B10 B9 -102.83(11) . . . . ?
B4 C10 B10 B9 -38.16(11) . . . . ?
B2 C10 B10 B9 -140.65(12) . . . . ?
B1 C10 B10 B8 143.47(12) . . . . ?
B9 C10 B10 B8 38.51(11) . . . . ?
C11 C10 B10 B8 -64.32(13) . . . . ?
B4 C10 B10 B8 0.35(15) . . . . ?
B2 C10 B10 B8 -102.15(12) . . . . ?
B1 C10 B10 B11 -153.08(12) . . . . ?
B9 C10 B10 B11 101.96(12) . . . . ?
C11 C10 B10 B11 -0.87(14) . . . . ?
B4 C10 B10 B11 63.80(14) . . . . ?
B2 C10 B10 B11 -38.70(11) . . . . ?
C11 B2 B10 C10 -37.27(10) . . . . ?
B3 B2 B10 C10 -99.09(12) . . . . ?
B11 B2 B10 C10 -136.54(12) . . . . ?
C11 B2 B10 B9 -2.53(14) . . . . ?
C10 B2 B10 B9 34.74(10) . . . . ?
B3 B2 B10 B9 -64.36(14) . . . . ?
B11 B2 B10 B9 -101.80(12) . . . . ?
C11 B2 B10 B8 61.23(14) . . . . ?
C10 B2 B10 B8 98.50(12) . . . . ?
B3 B2 B10 B8 -0.59(15) . . . . ?
B11 B2 B10 B8 -38.04(11) . . . . ?
C11 B2 B10 B11 99.27(12) . . . . ?
C10 B2 B10 B11 136.54(12) . . . . ?
B3 B2 B10 B11 37.44(11) . . . . ?
B6 B9 B10 C10 98.64(12) . . . . ?
B8 B9 B10 C10 136.51(12) . . . . ?
B4 B9 B10 C10 35.00(10) . . . . ?
C10 B9 B10 B2 -35.06(10) . . . . ?
B6 B9 B10 B2 63.58(14) . . . . ?
B8 B9 B10 B2 101.45(12) . . . . ?
B4 B9 B10 B2 -0.06(14) . . . . ?
C10 B9 B10 B8 -136.51(12) . . . . ?
B6 B9 B10 B8 -37.87(11) . . . . ?
B4 B9 B10 B8 -101.50(12) . . . . ?
C10 B9 B10 B11 -98.99(12) . . . . ?
B6 B9 B10 B11 -0.35(15) . . . . ?
B8 B9 B10 B11 37.52(11) . . . . ?
B4 B9 B10 B11 -63.98(14) . . . . ?
B7 B8 B10 C10 62.92(14) . . . . ?
B9 B8 B10 C10 -37.83(10) . . . . ?
B11 B8 B10 C10 100.66(12) . . . . ?
B6 B8 B10 C10 -0.66(15) . . . . ?
B7 B8 B10 B2 0.23(15) . . . . ?
B9 B8 B10 B2 -100.52(12) . . . . ?
B11 B8 B10 B2 37.97(11) . . . . ?
B6 B8 B10 B2 -63.35(14) . . . . ?
B7 B8 B10 B9 100.76(13) . . . . ?
B11 B8 B10 B9 138.49(12) . . . . ?
B6 B8 B10 B9 37.17(11) . . . . ?
B7 B8 B10 B11 -37.73(11) . . . . ?
B9 B8 B10 B11 -138.49(12) . . . . ?
B6 B8 B10 B11 -101.32(13) . . . . ?
B11 B3 C11 C10 -0.05(15) . . . . ?
B5 B3 C11 C10 101.98(12) . . . . ?
B2 B3 C11 C10 -38.32(10) . . . . ?
B7 B3 C11 C10 63.28(14) . . . . ?
B11 B3 C11 B2 38.27(11) . . . . ?
B5 B3 C11 B2 140.30(12) . . . . ?
B7 B3 C11 B2 101.61(13) . . . . ?
B11 B3 C11 B4 -65.16(15) . . . . ?
B5 B3 C11 B4 36.86(12) . . . . ?
B2 B3 C11 B4 -103.44(13) . . . . ?
B7 B3 C11 B4 -1.83(16) . . . . ?
B11 B3 C11 B5 -102.03(13) . . . . ?
B2 B3 C11 B5 -140.30(12) . . . . ?
B7 B3 C11 B5 -38.70(12) . . . . ?
B11 B3 C11 Si2 148.15(10) . . . . ?
B5 B3 C11 Si2 -109.83(11) . . . . ?
B2 B3 C11 Si2 109.87(11) . . . . ?
B7 B3 C11 Si2 -148.52(10) . . . . ?
B1 C10 C11 B3 150.26(12) . . . . ?
B9 C10 C11 B3 -65.94(14) . . . . ?
B10 C10 C11 B3 0.59(14) . . . . ?
B4 C10 C11 B3 -105.74(12) . . . . ?
B2 C10 C11 B3 39.20(11) . . . . ?
B1 C10 C11 B2 111.06(14) . . . . ?
B9 C10 C11 B2 -105.14(12) . . . . ?
B10 C10 C11 B2 -38.62(10) . . . . ?
B4 C10 C11 B2 -144.94(11) . . . . ?
B1 C10 C11 B4 -104.00(14) . . . . ?
B9 C10 C11 B4 39.80(11) . . . . ?
B10 C10 C11 B4 106.33(12) . . . . ?
B2 C10 C11 B4 144.94(11) . . . . ?
B1 C10 C11 B5 -143.28(13) . . . . ?
B9 C10 C11 B5 0.52(15) . . . . ?
B10 C10 C11 B5 67.05(13) . . . . ?
B4 C10 C11 B5 -39.28(11) . . . . ?
B2 C10 C11 B5 105.66(12) . . . . ?
B1 C10 C11 Si2 8.10(19) . . . . ?
B9 C10 C11 Si2 151.90(10) . . . . ?
B10 C10 C11 Si2 -141.57(11) . . . . ?
B4 C10 C11 Si2 112.10(13) . . . . ?
B2 C10 C11 Si2 -102.96(13) . . . . ?
C10 B2 C11 B3 -137.88(11) . . . . ?
B10 B2 C11 B3 -101.06(12) . . . . ?
B11 B2 C11 B3 -38.04(11) . . . . ?
B10 B2 C11 C10 36.82(10) . . . . ?
B3 B2 C11 C10 137.88(11) . . . . ?
B11 B2 C11 C10 99.84(12) . . . . ?
C10 B2 C11 B4 -32.45(10) . . . . ?
B10 B2 C11 B4 4.37(14) . . . . ?
B3 B2 C11 B4 105.43(12) . . . . ?
B11 B2 C11 B4 67.39(14) . . . . ?
C10 B2 C11 B5 -100.14(12) . . . . ?
B10 B2 C11 B5 -63.32(14) . . . . ?
B3 B2 C11 B5 37.73(11) . . . . ?
B11 B2 C11 B5 -0.30(15) . . . . ?
C10 B2 C11 Si2 119.64(11) . . . . ?
B10 B2 C11 Si2 156.46(9) . . . . ?
B3 B2 C11 Si2 -102.49(11) . . . . ?
B11 B2 C11 Si2 -140.53(10) . . . . ?
C10 B4 C11 B3 100.59(12) . . . . ?
B5 B4 C11 B3 -36.89(12) . . . . ?
B6 B4 C11 B3 1.64(16) . . . . ?
B9 B4 C11 B3 63.70(14) . . . . ?
B5 B4 C11 C10 -137.47(12) . . . . ?
B6 B4 C11 C10 -98.94(12) . . . . ?
B9 B4 C11 C10 -36.89(10) . . . . ?
C10 B4 C11 B2 32.51(10) . . . . ?
B5 B4 C11 B2 -104.96(12) . . . . ?
B6 B4 C11 B2 -66.43(14) . . . . ?
B9 B4 C11 B2 -4.38(14) . . . . ?
C10 B4 C11 B5 137.47(12) . . . . ?
B6 B4 C11 B5 38.53(11) . . . . ?
B9 B4 C11 B5 100.59(12) . . . . ?
C10 B4 C11 Si2 -117.25(12) . . . . ?
B5 B4 C11 Si2 105.28(12) . . . . ?
B6 B4 C11 Si2 143.81(11) . . . . ?
B9 B4 C11 Si2 -154.13(10) . . . . ?
B6 B5 C11 B3 102.15(13) . . . . ?
B7 B5 C11 B3 38.71(11) . . . . ?
B4 B5 C11 B3 141.33(12) . . . . ?
B6 B5 C11 C10 -0.74(15) . . . . ?
B7 B5 C11 C10 -64.18(14) . . . . ?
B3 B5 C11 C10 -102.89(12) . . . . ?
B4 B5 C11 C10 38.43(11) . . . . ?
B6 B5 C11 B2 64.33(15) . . . . ?
B7 B5 C11 B2 0.89(16) . . . . ?
B3 B5 C11 B2 -37.82(12) . . . . ?
B4 B5 C11 B2 103.51(13) . . . . ?
B6 B5 C11 B4 -39.17(11) . . . . ?
B7 B5 C11 B4 -102.61(13) . . . . ?
B3 B5 C11 B4 -141.33(12) . . . . ?
B6 B5 C11 Si2 -155.45(10) . . . . ?
B7 B5 C11 Si2 141.11(10) . . . . ?
B3 B5 C11 Si2 102.40(11) . . . . ?
B4 B5 C11 Si2 -116.27(12) . . . . ?
C11 B3 B11 B10 -0.48(15) . . . . ?
B5 B3 B11 B10 -62.85(14) . . . . ?
B2 B3 B11 B10 37.23(11) . . . . ?
B7 B3 B11 B10 -100.10(13) . . . . ?
C11 B3 B11 B2 -37.72(10) . . . . ?
B5 B3 B11 B2 -100.08(12) . . . . ?
B7 B3 B11 B2 -137.33(12) . . . . ?
C11 B3 B11 B8 62.46(14) . . . . ?
B5 B3 B11 B8 0.09(15) . . . . ?
B2 B3 B11 B8 100.17(12) . . . . ?
B7 B3 B11 B8 -37.16(11) . . . . ?
C11 B3 B11 B7 99.62(12) . . . . ?
B5 B3 B11 B7 37.25(11) . . . . ?
B2 B3 B11 B7 137.33(12) . . . . ?
C10 B10 B11 B3 0.83(15) . . . . ?
B2 B10 B11 B3 -37.50(11) . . . . ?
B9 B10 B11 B3 62.90(14) . . . . ?
B8 B10 B11 B3 100.31(13) . . . . ?
C10 B10 B11 B2 38.33(11) . . . . ?
B9 B10 B11 B2 100.40(12) . . . . ?
B8 B10 B11 B2 137.81(12) . . . . ?
C10 B10 B11 B8 -99.48(12) . . . . ?
B2 B10 B11 B8 -137.81(12) . . . . ?
B9 B10 B11 B8 -37.41(11) . . . . ?
C10 B10 B11 B7 -62.29(14) . . . . ?
B2 B10 B11 B7 -100.62(13) . . . . ?
B9 B10 B11 B7 -0.22(15) . . . . ?
B8 B10 B11 B7 37.19(11) . . . . ?
C11 B2 B11 B3 37.56(11) . . . . ?
C10 B2 B11 B3 100.13(12) . . . . ?
B10 B2 B11 B3 137.96(12) . . . . ?
C11 B2 B11 B10 -100.40(12) . . . . ?
C10 B2 B11 B10 -37.82(11) . . . . ?
B3 B2 B11 B10 -137.96(12) . . . . ?
C11 B2 B11 B8 -63.02(14) . . . . ?
C10 B2 B11 B8 -0.44(15) . . . . ?
B10 B2 B11 B8 37.38(11) . . . . ?
B3 B2 B11 B8 -100.58(13) . . . . ?
C11 B2 B11 B7 -0.41(15) . . . . ?
C10 B2 B11 B7 62.16(14) . . . . ?
B10 B2 B11 B7 99.99(13) . . . . ?
B3 B2 B11 B7 -37.97(11) . . . . ?
B7 B8 B11 B3 37.37(11) . . . . ?
B10 B8 B11 B3 -100.52(12) . . . . ?
B9 B8 B11 B3 -63.51(14) . . . . ?
B6 B8 B11 B3 -0.56(15) . . . . ?
B7 B8 B11 B10 137.90(12) . . . . ?
B9 B8 B11 B10 37.02(11) . . . . ?
B6 B8 B11 B10 99.96(12) . . . . ?
B7 B8 B11 B2 100.63(13) . . . . ?
B10 B8 B11 B2 -37.27(11) . . . . ?
B9 B8 B11 B2 -0.25(16) . . . . ?
B6 B8 B11 B2 62.69(14) . . . . ?
B10 B8 B11 B7 -137.90(12) . . . . ?
B9 B8 B11 B7 -100.88(13) . . . . ?
B6 B8 B11 B7 -37.93(11) . . . . ?
B8 B7 B11 B3 -137.99(12) . . . . ?
B5 B7 B11 B3 -37.09(11) . . . . ?
B6 B7 B11 B3 -99.98(13) . . . . ?
B8 B7 B11 B10 -37.31(11) . . . . ?
B5 B7 B11 B10 63.60(14) . . . . ?
B3 B7 B11 B10 100.68(12) . . . . ?
B6 B7 B11 B10 0.70(15) . . . . ?
B8 B7 B11 B2 -99.95(12) . . . . ?
B5 B7 B11 B2 0.95(16) . . . . ?
B3 B7 B11 B2 38.04(11) . . . . ?
B6 B7 B11 B2 -61.94(15) . . . . ?
B5 B7 B11 B8 100.91(13) . . . . ?
B3 B7 B11 B8 137.99(12) . . . . ?
B6 B7 B11 B8 38.01(11) . . . . ?
C8 N3 C16 C21 77.07(19) . . . . ?
C8 N3 C16 C17 -112.70(16) . . . . ?
C21 C16 C17 C18 -4.2(2) . . . . ?
N3 C16 C17 C18 -174.53(13) . . . . ?
C21 C16 C17 C31 175.31(13) . . . . ?
N3 C16 C17 C31 5.0(2) . . . . ?
C16 C17 C18 C19 1.3(2) . . . . ?
C31 C17 C18 C19 -178.23(14) . . . . ?
C17 C18 C19 C20 2.0(2) . . . . ?
C17 C18 C19 C32 -176.59(15) . . . . ?
C18 C19 C20 C21 -2.5(2) . . . . ?
C32 C19 C20 C21 176.09(15) . . . . ?
C19 C20 C21 C16 -0.4(2) . . . . ?
C19 C20 C21 C33 177.67(15) . . . . ?
C17 C16 C21 C20 3.8(2) . . . . ?
N3 C16 C21 C20 173.88(13) . . . . ?
C17 C16 C21 C33 -174.25(13) . . . . ?
N3 C16 C21 C33 -4.1(2) . . . . ?
C9 N4 C22 C23 -104.48(16) . . . . ?
C9 N4 C22 C27 82.27(17) . . . . ?
C27 C22 C23 C24 -3.9(2) . . . . ?
N4 C22 C23 C24 -176.96(12) . . . . ?
C27 C22 C23 C34 177.17(13) . . . . ?
N4 C22 C23 C34 4.1(2) . . . . ?
C22 C23 C24 C25 0.9(2) . . . . ?
C34 C23 C24 C25 179.88(14) . . . . ?
C23 C24 C25 C26 2.3(2) . . . . ?
C23 C24 C25 C35 -175.59(14) . . . . ?
C24 C25 C26 C27 -2.6(2) . . . . ?
C35 C25 C26 C27 175.22(14) . . . . ?
C25 C26 C27 C22 -0.2(2) . . . . ?
C25 C26 C27 C36 179.32(14) . . . . ?
C23 C22 C27 C26 3.5(2) . . . . ?
N4 C22 C27 C26 176.70(12) . . . . ?
C23 C22 C27 C36 -175.99(13) . . . . ?
N4 C22 C27 C36 -2.8(2) . . . . ?


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

data_AlMa274_YiJi_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2504507'
_audit_update_record             
;
2025-11-24 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5e (K.Radacki, 2005-23)'
_audit_creation_date             2024-09-19
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C48.55 H79.37 B11 Ca N6.73 O1.27 Si2'
_chemical_formula_sum            'C48.55 H79.37 B11 Ca N6.73 O1.27 Si2'
_chemical_formula_weight         992.85
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   11.2865(2)
_cell_length_b                   13.2089(2)
_cell_length_c                   22.3633(2)
_cell_angle_alpha                91.6240(10)
_cell_angle_beta                 90.6350(10)
_cell_angle_gamma                108.4440(10)
_cell_volume                     3160.74(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46581
_cell_measurement_theta_min      3.4990
_cell_measurement_theta_max      69.9530

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0561
0 1 -1 0.0422
0 -1 1 0.0402
-1 1 -1 0.0450
1 -1 1 0.0349
0 0 1 0.0304
0 0 -1 0.0406
1 1 -1 0.0452
-1 -1 1 0.0498
0 1 1 0.0357
0 -1 -1 0.0448
-1 0 1 0.0467
-1 1 1 0.0395
1 -1 -1 0.0385
0 1 0 0.0403
0 -1 0 0.0464
-1 1 0 0.0403
1 -1 0 0.0385
1 0 0 0.0461
-1 0 0 0.0474
1 0 -1 0.0493

_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.902
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     16.00  42.00   0.50    1.35    --   58.63-120.00  -5.00   52
  2  ω    -42.00 -17.00   0.50    1.35    --  -60.08 120.00  78.00   50
  3  ω    -54.00 -28.00   0.50    1.35    --  -69.45 120.00  78.00   52
  4  ω     30.00  67.00   0.50    1.35    --   71.40-120.00  -5.00   74
  5  ω    -78.00 -32.00   0.50    1.35    --  -75.18 120.00  78.00   92
  6  ω     35.00  97.00   0.50    1.35    --   76.88-120.00  -5.00  124
  7  ω     11.00  36.00   0.50    1.35    --   -2.00  67.00-164.61   50
  8  ω     11.00  36.00   0.50    1.35    --   -2.00  66.00 102.75   50
  9  ω     16.00  41.00   0.50    1.35    --    2.00  65.00 145.73   50
 10  ω     16.00  41.00   0.50    1.35    --    2.00  64.00  32.31   50
 11  ω     20.00  45.00   0.50    1.35    --    6.00  62.00 -90.38   50
 12  ω     21.00  46.00   0.50    1.35    --    6.00  61.00-175.25   50
 13  ω      8.00  33.00   0.50    1.35    --   -6.00  65.00 -30.83   50
 14  ω     20.00  45.00   0.50    1.35    --    6.00  63.00 -31.04   50
 15  ω     20.00  45.00   0.50    1.35    --    6.00  63.00 -64.87   50
 16  ω     20.00  45.00   0.50    1.35    --    6.00  63.00-141.93   50
 17  ω     29.00  54.00   0.50    1.35    --   14.00  60.00-163.60   50
 18  ω     29.00  54.00   0.50    1.35    --   14.00  59.00  20.91   50
 19  ω     29.00  54.00   0.50    1.35    --   14.00  60.00 -65.56   50
 20  ω     29.00  54.00   0.50    1.35    --   14.00  60.00 111.15   50
 21  ω     29.00  54.00   0.50    1.35    --   14.00  59.00  50.74   50
 22  ω     29.00  54.00   0.50    1.35    --   14.00  60.00  -8.32   50
 23  ω     29.00  54.00   0.50    1.35    --   14.00  60.00  67.90   50
 24  ω     34.00  59.00   0.50    1.35    --   18.00  53.00-170.37   50
 25  ω     33.00  58.00   0.50    1.35    --   18.00  58.00 157.83   50
 26  ω     33.00  58.00   0.50    1.35    --   18.00  58.00 -18.42   50
 27  ω     34.00  59.00   0.50    1.35    --   18.00  56.00-133.27   50
 28  ω     33.00  58.00   0.50    1.35    --   18.00  58.00 140.68   50
 29  ω    -32.00  -7.00   0.50    1.35    --  -18.00 111.00-112.95   50
 30  ω     34.00  59.00   0.50    1.35    --   18.00  57.00 -27.04   50
 31  ω     33.00  58.00   0.50    1.35    --   18.00  59.00  90.67   50
 32  ω     33.00  58.00   0.50    1.35    --   18.00  59.00-108.12   50
 33  ω     33.00  58.00   0.50    1.35    --   18.00  59.00 -52.76   50
 34  ω     39.00  64.00   0.50    1.35    --   22.00  51.00-122.38   50
 35  ω    -71.00 -44.00   0.50    1.35    --  -26.00 -51.00-107.00   54
 36  ω    -69.00 -43.00   0.50    1.35    --  -26.00 -51.00   4.08   52
 37  ω    -69.00 -42.00   0.50    1.35    --  -26.00 -52.00 -52.21   54
 38  ω    -47.00 -19.00   0.50    1.35    --  -26.00 123.00  20.37   56
 39  ω    -71.00 -45.00   0.50    1.35    --  -26.00 -51.00 -31.19   52
 40  ω    -69.00 -42.00   0.50    1.35    --  -26.00 -52.00  82.51   54
 41  ω     47.00  72.00   0.50    1.35    --   30.00  51.00  -4.79   50
 42  ω     47.00  72.00   0.50    1.35    --   30.00  52.00 -15.53   50
 43  ω     51.00  76.00   0.50    1.35    --   34.00  52.00   8.36   50
 44  ω    -76.00 -50.00   0.50    1.35    --  -34.00 -52.00-141.29   52
 45  ω    -78.00 -51.00   0.50    1.35    --  -34.00 -52.00 142.88   54
 46  ω     51.00  76.00   0.50    1.35    --   34.00  52.00  33.96   50
 47  ω    -77.00 -50.00   0.50    1.35    --  -34.00 -52.00  -7.90   54
 48  ω    -79.00 -54.00   0.50    1.35    --  -34.00 -50.00  63.66   50
 49  ω    -80.00 -55.00   0.50    1.35    --  -34.00 -47.00 157.30   50
 50  ω     51.00  76.00   0.50    1.35    --   34.00  51.00 160.98   50
 51  ω    -79.00 -53.00   0.50    1.35    --  -34.00 -52.00 130.92   52
 52  ω     51.00  76.00   0.50    1.35    --   34.00  52.00  98.30   50
 53  ω    -76.00 -50.00   0.50    1.35    --  -34.00 -52.00-171.64   52
 54  ω    -77.00 -51.00   0.50    1.35    --  -34.00 -50.00-129.54   52
 55  ω     55.00  80.00   0.50    1.35    --   38.00  51.00  82.13   50
 56  ω     55.00  80.00   0.50    1.35    --   38.00  51.00 -98.13   50
 57  ω     55.00  80.00   0.50    1.35    --   38.00  50.00  69.26   50
 58  ω    -81.00 -55.00   0.50    1.35    --  -38.00 -48.00 103.13   52
 59  ω     55.00  80.00   0.50    1.35    --   38.00  51.00 -40.20   50
 60  ω    -83.00 -56.00   0.50    1.35    --  -38.00 -48.00  50.27   54
 61  ω     55.00  80.00   0.50    1.35    --   38.00  49.00 -79.55   50
 62  ω     59.00  84.00   0.50    1.35    --   42.00  51.00 -49.65   50
 63  ω    -87.00 -60.00   0.50    1.35    --  -42.00 -50.00 -34.11   54
 64  ω    -85.00 -59.00   0.50    1.35    --  -42.00 -50.00 179.41   52
 65  ω    -85.00 -59.00   0.50    1.35    --  -42.00 -50.00 -90.70   52
 66  ω    -85.00 -59.00   0.50    1.35    --  -42.00 -51.00  45.01   52
 67  ω     59.00  84.00   0.50    1.35    --   42.00  52.00 126.58   50
 68  ω     59.00  84.00   0.50    1.35    --   42.00  51.00   9.95   50
 69  ω    -87.00 -60.00   0.50    1.35    --  -42.00 -49.00 -14.84   54
 70  ω     59.00  84.00   0.50    1.35    --   42.00  52.00  -6.88   50
 71  ω     63.00  88.00   0.50    1.35    --   46.00  52.00 130.91   50
 72  ω     63.00  88.00   0.50    1.35    --   46.00  51.00 173.47   50
 73  ω     63.00  88.00   0.50    1.35    --   46.00  52.00-173.04   50
 74  ω    -89.00 -63.00   0.50    1.35    --  -46.00 -49.00  21.94   52
 75  ω    -93.00 -67.00   0.50    1.35    --  -50.00 -51.00 -53.96   52
 76  ω    -95.00 -68.00   0.50    1.35    --  -50.00 -50.00 -34.86   54
 77  ω    -98.00 -71.00   0.50    1.35    --  -54.00 -50.00 -93.69   54
 78  ω    -96.00 -70.00   0.50    1.35    --  -54.00 -52.00  84.64   52
 79  ω    -97.00 -71.00   0.50    1.35    --  -54.00 -50.00 112.62   52
 80  ω    -97.00 -71.00   0.50    1.35    --  -54.00 -50.00-158.43   52
 81  ω    -97.00 -71.00   0.50    1.35    --  -54.00 -50.00 174.67   52
 82  ω    -97.00 -71.00   0.50    1.35    --  -54.00 -49.00-150.31   52
 83  ω   -100.00 -73.00   0.50    1.35    --  -54.00 -48.00-130.87   54
 84  ω    -96.00 -70.00   0.50    1.35    --  -54.00 -52.00 131.65   52
 85  ω    -96.00 -70.00   0.50    1.35    --  -54.00 -52.00-112.08   52
 86  ω   -100.00 -73.00   0.50    1.35    --  -54.00 -49.00 104.98   54
 87  ω    -96.00 -70.00   0.50    1.35    --  -54.00 -44.00 144.97   52
 88  ω    -97.00 -71.00   0.50    1.35    --  -54.00 -51.00 -99.51   52
 89  ω    -96.00 -70.00   0.50    1.35    --  -54.00 -52.00  12.41   52
 90  ω   -101.00 -75.00   0.50    1.35    --  -58.00 -50.00-165.48   52
 91  ω   -103.00 -78.00   0.50    1.35    --  -58.00 -51.00  77.14   50
 92  ω   -100.00 -74.00   0.50    1.35    --  -58.00 -52.00 -61.05   52
 93  ω   -101.00 -75.00   0.50    1.35    --  -58.00 -51.00 -53.22   52
 94  ω   -101.00 -75.00   0.50    1.35    --  -58.00 -50.00 -40.91   52
 95  ω   -101.00 -75.00   0.50    1.35    --  -58.00 -50.00  64.75   52
 96  ω   -102.00 -75.00   0.50    1.35    --  -58.00 -49.00 169.25   54
 97  ω     20.00  46.00   0.50    1.35    --   58.63-126.00 -30.00   52
 98  ω     20.00  52.00   0.50    1.35    --   58.63-126.00 150.00   64
 99  ω    -59.00 -16.00   0.50    1.35    --  -60.08 126.00   0.00   86
 100  ω    -48.00 -16.00   0.50    1.35    --  -60.08 126.00 -60.00   64
 101  ω    -50.00 -20.00   0.50    1.35    --  -60.08 126.00 150.00   60
 102  ω    -82.00 -55.00   0.50    1.35    --  -60.08 126.00 150.00   54
 103  ω    -46.00 -19.00   0.50    1.35    --  -60.08 126.00-180.00   54
 104  ω   -105.00 -79.00   0.50    1.35    --  -62.00 -48.00 -15.38   52
 105  ω   -110.00 -83.00   0.50    1.35    --  -66.00 -55.00  17.79   54
 106  ω   -110.00 -83.00   0.50    1.35    --  -66.00 -54.00 138.99   54
 107  ω   -109.00 -83.00   0.50    1.35    --  -66.00 -56.00 164.33   52
 108  ω    -53.00 -26.00   0.50    1.35    --  -69.45 126.00-180.00   54
 109  ω    -88.00 -27.00   0.50    1.35    --  -69.45 126.00-150.00  122
 110  ω    -54.00 -27.00   0.50    1.35    --  -69.45 126.00 -90.00   54
 111  ω    -86.00 -28.00   0.50    1.35    --  -69.45 126.00   0.00  116
 112  ω   -113.00 -86.00   0.50    1.35    --  -70.00 -55.00 -81.85   54
 113  ω   -113.00 -86.00   0.50    1.35    --  -70.00 -55.00  26.99   54
 114  ω   -112.00 -86.00   0.50    1.35    --  -70.00 -54.00-159.74   52
 115  ω   -113.00 -86.00   0.50    1.35    --  -70.00 -54.00-152.20   54
 116  ω   -111.00 -85.00   0.50    1.35    --  -70.00 -57.00 -16.84   52
 117  ω   -111.00 -85.00   0.50    1.35    --  -70.00 -58.00 126.82   52
 118  ω   -111.00 -85.00   0.50    1.35    --  -70.00 -56.00  59.71   52
 119  ω   -111.00 -85.00   0.50    1.35    --  -70.00 -58.00  79.83   52
 120  ω   -113.00 -86.00   0.50    1.35    --  -70.00 -57.00  -3.46   54
 121  ω   -112.00 -85.00   0.50    1.35    --  -70.00 -58.00 161.08   54
 122  ω   -114.00 -85.00   0.50    1.35    --  -70.00 -57.00 -52.13   58
 123  ω   -111.00 -85.00   0.50    1.35    --  -70.00 -56.00 113.06   52
 124  ω   -112.00 -85.00   0.50    1.35    --  -70.00 -56.00 106.86   54
 125  ω   -112.00 -85.00   0.50    1.35    --  -70.00 -57.00-127.25   54
 126  ω   -112.00 -85.00   0.50    1.35    --  -70.00 -56.00  50.77   54
 127  ω   -111.00 -85.00   0.50    1.35    --  -70.00 -58.00 123.69   52
 128  ω   -114.00 -88.00   0.50    1.35    --  -70.00 -55.00 101.57   52
 129  ω   -114.00 -86.00   0.50    1.35    --  -70.00 -57.00 -62.22   56
 130  ω   -112.00 -86.00   0.50    1.35    --  -70.00 -55.00  42.26   52
 131  ω   -112.00 -85.00   0.50    1.35    --  -70.00 -58.00 -26.29   54
 132  ω   -112.00 -86.00   0.50    1.35    --  -70.00 -55.00  10.54   52
 133  ω   -112.00 -85.00   0.50    1.35    --  -70.00 -58.00-135.54   54
 134  ω   -112.00 -86.00   0.50    1.35    --  -70.00 -55.00 -95.03   52
 135  ω   -113.00 -85.00   0.50    1.35    --  -70.00 -57.00  68.47   56
 136  ω   -114.00 -87.00   0.50    1.35    --  -70.00 -54.00 -78.47   54
 137  ω     29.00  63.00   0.50    1.35    --   71.40-126.00  60.00   68
 138  ω     70.00  95.00   0.50    1.35    --   71.40-126.00-150.00   50
 139  ω     28.00  56.00   0.50    1.35    --   71.40-126.00-150.00   56
 140  ω   -117.00 -90.00   0.50    1.35    --  -74.00 -54.00-174.38   54
 141  ω   -116.00 -89.00   0.50    1.35    --  -74.00 -57.00 -37.74   54
 142  ω   -117.00 -89.00   0.50    1.35    --  -74.00 -56.00 149.70   56
 143  ω   -115.00 -89.00   0.50    1.35    --  -74.00 -57.00-136.54   52
 144  ω   -116.00 -89.00   0.50    1.35    --  -74.00 -57.00 -99.30   54
 145  ω   -118.00 -92.00   0.50    1.35    --  -74.00 -55.00  13.28   52
 146  ω   -116.00 -90.00   0.50    1.35    --  -74.00 -55.00  99.20   52
 147  ω   -116.00 -89.00   0.50    1.35    --  -74.00 -56.00-158.30   54
 148  ω   -116.00 -89.00   0.50    1.35    --  -74.00 -56.00  96.84   54
 149  ω   -117.00 -90.00   0.50    1.35    --  -74.00 -54.00 133.61   54
 150  ω   -116.00 -89.00   0.50    1.35    --  -74.00 -57.00-109.28   54
 151  ω   -116.00 -90.00   0.50    1.35    --  -74.00 -55.00-166.51   52
 152  ω   -116.00 -90.00   0.50    1.35    --  -74.00 -54.00 178.43   52
 153  ω   -121.00 -48.00   0.50    1.35    --  -75.18 -15.00-180.00  146
 154  ω   -117.00 -89.00   0.50    1.35    --  -75.18 -15.00 -60.00   56
 155  ω    -87.00 -34.00   0.50    1.35    --  -75.18 112.00 -60.00  106
 156  ω    -69.00 -34.00   0.50    1.35    --  -75.18 112.00 -30.00   70
 157  ω    -84.00 -43.00   0.50    1.35    --  -75.18 -15.00  30.00   82
 158  ω   -121.00 -91.00   0.50    1.35    --  -75.18 -15.00  30.00   60
 159  ω    -86.00 -59.00   0.50    1.35    --  -75.18 -15.00 -60.00   54
 160  ω     52.00 124.00   0.50    1.35    --   76.88  15.00   0.00  144
 161  ω     37.00  82.00   0.50    1.35    --   76.88-112.00-180.00   90
 162  ω     95.00 122.00   0.50    1.35    --   76.88  15.00 120.00   54
 163  ω     58.00  87.00   0.50    1.35    --   76.88  15.00 120.00   58
 164  ω     89.00 119.00   0.50    1.35    --   76.88  15.00-120.00   60
 165  ω     44.00  86.00   0.50    1.35    --   76.88  15.00-120.00   84
 166  ω   -120.00 -93.00   0.50    1.35    --  -78.50 -61.00   6.63   54
 167  ω    -74.00 -35.00   0.50    1.35    --  -78.50 138.00 -57.70   78
 168  ω   -121.00 -94.00   0.50    1.35    --  -78.50 -58.00  26.98   54
 169  ω   -124.00 -95.00   0.50    1.35    --  -78.50 -51.00 136.97   58
 170  ω   -106.00 -35.00   0.50    1.35    --  -78.50 137.00 148.18  142
 171  ω    -98.00 -35.00   0.50    1.35    --  -78.50 135.00-126.19  126
 172  ω   -118.00 -86.00   0.50    1.35    --  -78.50-139.00  51.82   64
 173  ω    -71.00 -35.00   0.50    1.35    --  -78.50 122.00  63.72   72
 174  ω    -67.00 -35.00   0.50    1.35    --  -78.50 121.00-147.71   64
 175  ω    -99.00 -73.00   0.50    1.35    --  -78.50 121.00-147.71   52
 176  ω   -120.00 -93.00   0.50    1.35    --  -78.50 -63.00 -93.36   54
 177  ω   -122.00 -95.00   0.50    1.35    --  -78.50 -58.00-177.30   54
 178  ω   -119.00 -93.00   0.50    1.35    --  -78.50 -61.00 -73.97   52
 179  ω    -99.00 -35.00   0.50    1.35    --  -78.50 125.00-166.27  128
 180  ω   -119.00 -92.00   0.50    1.35    --  -78.50 -63.00  47.01   54
 181  ω   -122.00 -96.00   0.50    1.35    --  -78.50 -58.00 128.16   52
 182  ω    -99.00 -36.00   0.50    1.35    --  -78.50 126.00  -8.48  126
 183  ω   -121.00 -93.00   0.50    1.35    --  -78.50 -60.00 166.68   56
 184  ω   -119.00 -93.00   0.50    1.35    --  -78.50 -62.00-111.95   52
 185  ω   -121.00 -93.00   0.50    1.35    --  -78.50 -60.00  93.43   56
 186  ω   -118.00 -92.00   0.50    1.35    --  -78.50 -63.00 -12.65   52
 187  ω   -122.00 -95.00   0.50    1.35    --  -78.50 -52.00 -81.97   54
 188  ω   -108.00 -36.00   0.50    1.35    --  -78.50 140.00  21.18  144
 189  ω     59.00  97.00   0.50    1.35    --   80.80-116.00 134.62   76
 190  ω     42.00  98.00   0.50    1.35    --   80.80-117.00-149.93  112
 191  ω     60.00  97.00   0.50    1.35    --   80.80-116.00  35.84   74
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0438504000
_diffrn_orient_matrix_UB_12      0.0491609000
_diffrn_orient_matrix_UB_13      0.0554078000
_diffrn_orient_matrix_UB_21      0.0873378000
_diffrn_orient_matrix_UB_22      -0.0390568000
_diffrn_orient_matrix_UB_23      0.0401717000
_diffrn_orient_matrix_UB_31      0.1056499000
_diffrn_orient_matrix_UB_32      0.1057851000
_diffrn_orient_matrix_UB_33      -0.0082269000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            130343
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         73.467
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             12082
_reflns_number_gt                9191
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. Structure factors included 
 contributions from the .fab file. _reflns_Friedel_fraction is defined as the 
 number of unique Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and systematic 
 absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'

_refine_special_details          
;
 Some reflections were removed from refinement as outliers. The atomic 
 displacement parameters of atoms N1 to C2 and O1 to C4 were restrained with 
 RIGU keyword in ShelXL input ('enhanced rigid bond' restraint for all bonds 
 in the connectivity list). The displacement parameters of atoms N1 to C2 and 
 O1 to C4 of the residues MECN, THF and MCN were restrained to the same value 
 with similarity restraint SIMU. The Uii displacement parameters of atoms 
 N1 to C3 of MeCN residues were restrained with ISOR keyword to approximate
 isotropic behavior. The distances between atoms C1 N1, C1 C2 and C2 N1 were
 restrained to the values of 1.137, 1.456 and 2.593 respectively. The distances
 between atoms C1 N1, C1 C2 and C2 N1 were restrained during refinement to the
 same value. The 1--2 and 1--3 distances in MECN and THF residues were 
 restrained to the same values with SAME. The unit cell contains solvent 
 molecules which  have been treated as a diffuse contribution to the overall 
 scattering without specific atom positions by SQUEEZE/PLATON.
 The number of electrons squeezed is 87 per unit cell, i.e. 2 molecules of
 acetonitrile.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0757P)²+1.4174P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12082
_refine_ls_number_parameters     695
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.044
_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_
_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
Ca1_1 Ca 0.16339(5) 0.21159(4) 0.28765(2) 0.04664(14) Uani 1 1 d . . . . .
Si1_1 Si 0.24692(6) 0.56346(5) 0.05304(3) 0.04293(16) Uani 1 1 d . . . . .
O1_1 O -0.02801(16) 0.21823(14) 0.32703(8) 0.0552(4) Uani 1 1 d . . . . .
N1_1 N 0.17451(17) 0.29838(15) 0.19406(8) 0.0408(4) Uani 1 1 d . . . . .
C1_1 C -0.1312(3) 0.1196(2) 0.33072(14) 0.0664(8) Uani 1 1 d . . . . .
H1A_1 H -0.101871 0.056903 0.325256 0.080 Uiso 1 1 calc R U . . .
H1B_1 H -0.196149 0.115677 0.299801 0.080 Uiso 1 1 calc R U . . .
B1_1 B 0.3717(2) 0.5758(2) 0.23385(12) 0.0423(6) Uani 1 1 d . . . . .
Si2_1 Si 0.71750(7) 0.53769(7) 0.22552(3) 0.05467(19) Uani 1 1 d . . . . .
N2_1 N 0.25944(17) 0.46341(15) 0.14793(8) 0.0395(4) Uani 1 1 d . . . . .
C2_1 C -0.1814(3) 0.1236(3) 0.39218(15) 0.0790(9) Uani 1 1 d . . . . .
H2A_1 H -0.270979 0.081264 0.393439 0.095 Uiso 1 1 calc R U . . .
H2B_1 H -0.134331 0.096629 0.422052 0.095 Uiso 1 1 calc R U . . .
B2_1 B 0.5173(3) 0.7899(2) 0.27140(12) 0.0443(6) Uani 1 1 d . . . . .
H2_1 H 0.455388 0.830016 0.249352 0.053 Uiso 1 1 calc R U . . .
C3_1 C -0.1627(3) 0.2374(3) 0.40278(17) 0.0840(10) Uani 1 1 d . . . . .
H3A_1 H -0.158824 0.255651 0.446154 0.101 Uiso 1 1 calc R U . . .
H3B_1 H -0.230831 0.258297 0.383848 0.101 Uiso 1 1 calc R U . . .
B3_1 B 0.6811(3) 0.8563(2) 0.27282(12) 0.0466(6) Uani 1 1 d . . . . .
H3_1 H 0.716268 0.934882 0.250630 0.056 Uiso 1 1 calc R U . . .
C4_1 C -0.0392(3) 0.2913(2) 0.37402(15) 0.0703(8) Uani 1 1 d . . . . .
H4A_1 H -0.038282 0.360232 0.357397 0.084 Uiso 1 1 calc R U . . .
H4B_1 H 0.030498 0.304776 0.403578 0.084 Uiso 1 1 calc R U . . .
B4_1 B 0.5975(3) 0.8373(2) 0.34136(12) 0.0474(6) Uani 1 1 d . . . . .
H4_1 H 0.580233 0.904459 0.367718 0.057 Uiso 1 1 calc R U . . .
N5_1 N 0.26909(17) 0.40388(16) 0.30103(8) 0.0420(4) Uani 1 1 d . . . . .
C5_1 C 0.2416(2) 0.39993(19) 0.19533(10) 0.0399(5) Uani 1 1 d . . . . .
B5_1 B 0.7748(3) 0.7722(3) 0.27112(13) 0.0495(7) Uani 1 1 d . . . . .
H5_1 H 0.868194 0.798914 0.249516 0.059 Uiso 1 1 calc R U . . .
C6_1 C 0.3296(2) 0.56468(18) 0.16507(10) 0.0398(5) Uani 1 1 d . . . . .
B6_1 B 0.7412(3) 0.6918(3) 0.33457(13) 0.0496(7) Uani 1 1 d . . . . .
H6_1 H 0.810371 0.661053 0.358055 0.059 Uiso 1 1 calc R U . . .
N7_1 N 0.34020(17) 0.62921(15) 0.11807(8) 0.0395(4) Uani 1 1 d . . . . .
C7_1 C 0.2984(2) 0.46025(19) 0.25278(10) 0.0404(5) Uani 1 1 d . . . . .
B7_1 B 0.7490(3) 0.8269(2) 0.34073(12) 0.0487(6) Uani 1 1 d . . . . .
H7_1 H 0.826421 0.887115 0.366614 0.058 Uiso 1 1 calc R U . . .
B8_1 B 0.6261(3) 0.7262(2) 0.37561(12) 0.0468(6) Uani 1 1 d . . . . .
H8_1 H 0.622684 0.713926 0.424988 0.056 Uiso 1 1 calc R U . . .
B9_1 B 0.5728(2) 0.6171(2) 0.32029(12) 0.0447(6) Uani 1 1 d . . . . .
H9_1 H 0.535831 0.528836 0.326243 0.054 Uiso 1 1 calc R U . . .
B10_1 B 0.6207(2) 0.7298(2) 0.23114(12) 0.0461(6) Uani 1 1 d . . . . .
H10_1 H 0.613915 0.711940 0.181731 0.055 Uiso 1 1 calc R U . . .
B11_1 B 0.4833(3) 0.7081(2) 0.33637(12) 0.0440(6) Uani 1 1 d . . . . .
H42_1 H 0.395812 0.687110 0.362940 0.053 Uiso 1 1 calc R U . . .
C12_1 C 0.2774(2) 0.44972(19) 0.36006(10) 0.0424(5) Uani 1 1 d . . . . .
C13_1 C 0.2043(2) 0.5152(2) 0.37537(10) 0.0455(5) Uani 1 1 d . . . . .
C14_1 C 0.1926(2) 0.5396(2) 0.43539(11) 0.0527(6) Uani 1 1 d . . . . .
H14_1 H 0.142502 0.582972 0.445868 0.063 Uiso 1 1 calc R U . . .
C15_1 C 0.2521(3) 0.5024(2) 0.48068(11) 0.0597(7) Uani 1 1 d . . . . .
C16_1 C 0.3260(3) 0.4409(2) 0.46445(11) 0.0572(7) Uani 1 1 d . . . . .
H16_1 H 0.369381 0.417152 0.494870 0.069 Uiso 1 1 calc R U . . .
C17_1 C 0.3391(2) 0.4126(2) 0.40551(11) 0.0488(6) Uani 1 1 d . . . . .
C20_1 C 0.1114(2) 0.25480(18) 0.13895(10) 0.0407(5) Uani 1 1 d . . . . .
C21_1 C 0.1684(2) 0.20946(19) 0.09512(10) 0.0428(5) Uani 1 1 d . . . . .
C22_1 C 0.1009(2) 0.16517(19) 0.04302(10) 0.0460(5) Uani 1 1 d . . . . .
H22_1 H 0.140287 0.135731 0.012961 0.055 Uiso 1 1 calc R U . . .
C23_1 C -0.0218(2) 0.16240(19) 0.03335(10) 0.0463(5) Uani 1 1 d . . . . .
C24_1 C -0.0770(2) 0.2052(2) 0.07862(10) 0.0464(5) Uani 1 1 d . . . . .
H24_1 H -0.161477 0.202902 0.073410 0.056 Uiso 1 1 calc R U . . .
C25_1 C -0.0133(2) 0.25129(19) 0.13113(10) 0.0427(5) Uani 1 1 d . . . . .
C26_1 C 0.0780(2) 0.5214(2) 0.07117(11) 0.0509(6) Uani 1 1 d . . . . .
H26A_1 H 0.037570 0.566564 0.050538 0.076 Uiso 1 1 calc R U . . .
H26B_1 H 0.068947 0.528686 0.114466 0.076 Uiso 1 1 calc R U . . .
H26C_1 H 0.038470 0.446680 0.058042 0.076 Uiso 1 1 calc R U . . .
C27_1 C 0.4697(2) 0.66077(19) 0.26776(10) 0.0447(5) Uani 1 1 d . . . . .
C28_1 C 0.1345(2) 0.5561(2) 0.32893(11) 0.0525(6) Uani 1 1 d . . . . .
H28A_1 H 0.193341 0.614998 0.308210 0.079 Uiso 1 1 calc R U . . .
H28B_1 H 0.071583 0.581695 0.348495 0.079 Uiso 1 1 calc R U . . .
H28C_1 H 0.093338 0.498350 0.299929 0.079 Uiso 1 1 calc R U . . .
C29_1 C 0.2342(4) 0.5267(3) 0.54602(13) 0.0833(10) Uani 1 1 d . . . . .
H29A_1 H 0.280407 0.601652 0.555927 0.125 Uiso 1 1 calc R U . . .
H29B_1 H 0.265340 0.480613 0.571151 0.125 Uiso 1 1 calc R U . . .
H29C_1 H 0.145109 0.513452 0.553196 0.125 Uiso 1 1 calc R U . . .
C30_1 C 0.4198(3) 0.3438(2) 0.39099(12) 0.0575(7) Uani 1 1 d . . . . .
H30A_1 H 0.370270 0.268393 0.393731 0.086 Uiso 1 1 calc R U . . .
H30B_1 H 0.490478 0.360989 0.419482 0.086 Uiso 1 1 calc R U . . .
H30C_1 H 0.451009 0.357352 0.350304 0.086 Uiso 1 1 calc R U . . .
C31_1 C 0.3006(2) 0.2100(2) 0.10420(11) 0.0530(6) Uani 1 1 d . . . . .
H31A_1 H 0.323596 0.170950 0.070769 0.080 Uiso 1 1 calc R U . . .
H31B_1 H 0.307730 0.175640 0.141717 0.080 Uiso 1 1 calc R U . . .
H31C_1 H 0.356629 0.283887 0.106030 0.080 Uiso 1 1 calc R U . . .
C32_1 C -0.0921(3) 0.1184(2) -0.02397(12) 0.0587(7) Uani 1 1 d . . . . .
H32A_1 H -0.075053 0.174739 -0.053278 0.088 Uiso 1 1 calc R U . . .
H32B_1 H -0.181844 0.092362 -0.016370 0.088 Uiso 1 1 calc R U . . .
H32C_1 H -0.065197 0.059340 -0.039685 0.088 Uiso 1 1 calc R U . . .
C33_1 C -0.0758(2) 0.2991(2) 0.17812(11) 0.0518(6) Uani 1 1 d . . . . .
H33A_1 H -0.029204 0.375159 0.184316 0.078 Uiso 1 1 calc R U . . .
H33B_1 H -0.077312 0.262440 0.215721 0.078 Uiso 1 1 calc R U . . .
H33C_1 H -0.161476 0.290969 0.164936 0.078 Uiso 1 1 calc R U . . .
C34_1 C 0.3996(2) 0.74344(18) 0.11926(9) 0.0394(5) Uani 1 1 d . . . . .
C35_1 C 0.5117(2) 0.7854(2) 0.08892(10) 0.0436(5) Uani 1 1 d . . . . .
C36_1 C 0.5600(2) 0.8949(2) 0.08395(11) 0.0482(6) Uani 1 1 d . . . . .
H36_1 H 0.636594 0.923936 0.063981 0.058 Uiso 1 1 calc R U . . .
C37_1 C 0.5000(2) 0.9637(2) 0.10722(12) 0.0511(6) Uani 1 1 d . . . . .
C38_1 C 0.3883(2) 0.9201(2) 0.13660(11) 0.0473(6) Uani 1 1 d . . . . .
H38_1 H 0.346253 0.966269 0.152695 0.057 Uiso 1 1 calc R U . . .
C39_1 C 0.3367(2) 0.81061(19) 0.14302(10) 0.0422(5) Uani 1 1 d . . . . .
C40_1 C 0.3021(3) 0.4597(2) 0.01568(11) 0.0522(6) Uani 1 1 d . . . . .
H40A_1 H 0.299088 0.466429 -0.027794 0.078 Uiso 1 1 calc R U . . .
H40B_1 H 0.248208 0.388734 0.026333 0.078 Uiso 1 1 calc R U . . .
H40C_1 H 0.388215 0.469154 0.028796 0.078 Uiso 1 1 calc R U . . .
C41_1 C 0.2721(3) 0.6724(2) -0.00207(11) 0.0538(6) Uani 1 1 d . . . . .
H41A_1 H 0.359813 0.696036 -0.013817 0.081 Uiso 1 1 calc R U . . .
H41B_1 H 0.251378 0.732653 0.016344 0.081 Uiso 1 1 calc R U . . .
H41C_1 H 0.218434 0.645305 -0.037535 0.081 Uiso 1 1 calc R U . . .
C43_1 C 0.6802(2) 0.6478(2) 0.26735(10) 0.0461(5) Uani 1 1 d . . . . .
C44_1 C 0.5781(2) 0.7138(2) 0.06094(11) 0.0492(6) Uani 1 1 d . . . . .
H44A_1 H 0.542213 0.689223 0.020988 0.074 Uiso 1 1 calc R U . . .
H44B_1 H 0.568273 0.652059 0.085961 0.074 Uiso 1 1 calc R U . . .
H44C_1 H 0.667149 0.753609 0.057684 0.074 Uiso 1 1 calc R U . . .
C45_1 C 0.5558(3) 1.0830(2) 0.10080(16) 0.0697(8) Uani 1 1 d . . . . .
H45A_1 H 0.565839 1.099087 0.058293 0.105 Uiso 1 1 calc R U . . .
H45B_1 H 0.637517 1.108290 0.121358 0.105 Uiso 1 1 calc R U . . .
H45C_1 H 0.500210 1.118912 0.118600 0.105 Uiso 1 1 calc R U . . .
C46_1 C 0.2146(2) 0.7664(2) 0.17437(11) 0.0480(6) Uani 1 1 d . . . . .
H46A_1 H 0.152725 0.718467 0.146689 0.072 Uiso 1 1 calc R U . . .
H46B_1 H 0.184975 0.825196 0.187837 0.072 Uiso 1 1 calc R U . . .
H46C_1 H 0.226773 0.726612 0.209007 0.072 Uiso 1 1 calc R U . . .
C47_1 C 0.8485(3) 0.5951(3) 0.17389(16) 0.0832(10) Uani 1 1 d . . . . .
H47A_1 H 0.861336 0.537766 0.148652 0.125 Uiso 1 1 calc R U . . .
H47B_1 H 0.925006 0.630908 0.197301 0.125 Uiso 1 1 calc R U . . .
H47C_1 H 0.828139 0.646918 0.148560 0.125 Uiso 1 1 calc R U . . .
C48_1 C 0.5826(3) 0.4536(3) 0.17958(15) 0.0742(9) Uani 1 1 d . . . . .
H48A_1 H 0.556538 0.498188 0.151317 0.111 Uiso 1 1 calc R U . . .
H48B_1 H 0.513136 0.419613 0.205731 0.111 Uiso 1 1 calc R U . . .
H48C_1 H 0.606851 0.398385 0.157408 0.111 Uiso 1 1 calc R U . . .
C49_1 C 0.7639(3) 0.4513(3) 0.27972(13) 0.0678(8) Uani 1 1 d . . . . .
H49A_1 H 0.777681 0.390629 0.258051 0.102 Uiso 1 1 calc R U . . .
H49B_1 H 0.697331 0.425056 0.308589 0.102 Uiso 1 1 calc R U . . .
H49C_1 H 0.841114 0.492994 0.300978 0.102 Uiso 1 1 calc R U . . .
O1_4 O 0.346(3) 0.1600(14) 0.2737(15) 0.046(3) Uani 0.274(5) 1 d D U P A 1
C1_4 C 0.4686(8) 0.2296(7) 0.2541(4) 0.048(2) Uani 0.274(5) 1 d D U P A 1
H1A_4 H 0.481117 0.305115 0.266020 0.057 Uiso 0.274(5) 1 calc R U P A 1
H1B_4 H 0.475565 0.223939 0.210141 0.057 Uiso 0.274(5) 1 calc R U P A 1
C2_4 C 0.5621(9) 0.1890(8) 0.2854(5) 0.059(3) Uani 0.274(5) 1 d D U P A 1
H2A_4 H 0.575033 0.214400 0.327765 0.070 Uiso 0.274(5) 1 calc R U P A 1
H2B_4 H 0.643428 0.210536 0.265071 0.070 Uiso 0.274(5) 1 calc R U P A 1
C3_4 C 0.4986(12) 0.0694(12) 0.2799(13) 0.057(4) Uani 0.274(5) 1 d D U P A 1
H3A_4 H 0.528984 0.032463 0.311623 0.069 Uiso 0.274(5) 1 calc R U P A 1
H3B_4 H 0.513874 0.040787 0.240366 0.069 Uiso 0.274(5) 1 calc R U P A 1
C4_4 C 0.3608(10) 0.0559(8) 0.2870(5) 0.051(2) Uani 0.274(5) 1 d D U P A 1
H4A_4 H 0.309312 -0.000442 0.258886 0.061 Uiso 0.274(5) 1 calc R U P A 1
H4B_4 H 0.334801 0.036056 0.328352 0.061 Uiso 0.274(5) 1 calc R U P A 1
N1_14 N 0.3429(17) 0.1473(8) 0.2672(8) 0.063(2) Uani 0.726(5) 1 d . U P A 2
C2_14 C 0.4281(5) 0.1210(4) 0.27160(19) 0.0650(12) Uani 0.726(5) 1 d . U P A 2
C3_14 C 0.5369(6) 0.0862(6) 0.2745(5) 0.0732(19) Uani 0.726(5) 1 d . U P A 2
H3A_14 H 0.527264 0.027207 0.245332 0.110 Uiso 0.726(5) 1 calc R U P A 2
H3B_14 H 0.546094 0.062062 0.314804 0.110 Uiso 0.726(5) 1 calc R U P A 2
H3C_14 H 0.611262 0.145732 0.265300 0.110 Uiso 0.726(5) 1 calc R U P A 2
N1_5 N 0.0394(2) 0.05095(19) 0.22808(11) 0.0624(6) Uani 1 1 d . U . . .
C2_5 C -0.0264(3) 0.0013(2) 0.19170(12) 0.0564(6) Uani 1 1 d . U . . .
C3_5 C -0.1118(3) -0.0615(3) 0.14490(12) 0.0650(7) Uani 1 1 d . U . . .
H3A_5 H -0.197322 -0.083655 0.159645 0.097 Uiso 1 1 calc R U . . .
H3B_5 H -0.088248 -0.124817 0.134019 0.097 Uiso 1 1 calc R U . . .
H3C_5 H -0.107020 -0.018043 0.109653 0.097 Uiso 1 1 calc R U . . .
N1_6 N 0.1565(2) 0.1257(2) 0.38474(11) 0.0663(6) Uani 1 1 d . U . . .
C2_6 C 0.1635(3) 0.1151(3) 0.43487(13) 0.0642(7) Uani 1 1 d . U . . .
C3_6 C 0.1727(3) 0.1035(3) 0.49870(14) 0.0854(10) Uani 1 1 d . U . . .
H3A_6 H 0.102084 0.117834 0.518224 0.128 Uiso 1 1 calc R U . . .
H3B_6 H 0.251106 0.154189 0.514442 0.128 Uiso 1 1 calc R U . . .
H3C_6 H 0.171144 0.030506 0.506698 0.128 Uiso 1 1 calc R U . . .


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
Ca1_1 O1_1 2.3680(18) . ?
Ca1_1 O1_4 2.39(3) . ?
Ca1_1 N1_1 2.4002(18) . ?
Ca1_1 N5_1 2.449(2) . ?
Ca1_1 N1_6 2.469(2) . ?
Ca1_1 N1_14 2.474(18) . ?
Ca1_1 N1_5 2.481(3) . ?
Ca1_1 C5_1 3.189(2) . ?
Si1_1 N7_1 1.8150(19) . ?
Si1_1 C40_1 1.858(3) . ?
Si1_1 C26_1 1.862(3) . ?
Si1_1 C41_1 1.876(3) . ?
O1_1 C4_1 1.440(3) . ?
O1_1 C1_1 1.452(3) . ?
N1_1 C5_1 1.315(3) . ?
N1_1 C20_1 1.428(3) . ?
C1_1 C2_1 1.498(4) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
B1_1 C27_1 1.485(4) . ?
B1_1 C7_1 1.562(4) . ?
B1_1 C6_1 1.594(3) . ?
Si2_1 C48_1 1.854(3) . ?
Si2_1 C47_1 1.864(3) . ?
Si2_1 C43_1 1.867(3) . ?
Si2_1 C49_1 1.868(3) . ?
N2_1 C5_1 1.347(3) . ?
N2_1 C6_1 1.363(3) . ?
C2_1 C3_1 1.462(5) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
B2_1 C27_1 1.617(4) . ?
B2_1 B3_1 1.778(4) . ?
B2_1 B4_1 1.793(4) . ?
B2_1 B11_1 1.806(4) . ?
B2_1 B10_1 1.836(4) . ?
B2_1 H2_1 1.1200 . ?
C3_1 C4_1 1.511(4) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
B3_1 B5_1 1.758(4) . ?
B3_1 B4_1 1.791(4) . ?
B3_1 B7_1 1.800(4) . ?
B3_1 B10_1 1.817(4) . ?
B3_1 H3_1 1.1200 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
B4_1 B7_1 1.759(4) . ?
B4_1 B11_1 1.783(4) . ?
B4_1 B8_1 1.789(4) . ?
B4_1 H4_1 1.1200 . ?
N5_1 C7_1 1.314(3) . ?
N5_1 C12_1 1.426(3) . ?
C5_1 C7_1 1.515(3) . ?
B5_1 C43_1 1.652(4) . ?
B5_1 B7_1 1.763(4) . ?
B5_1 B6_1 1.769(4) . ?
B5_1 B10_1 1.860(4) . ?
B5_1 H5_1 1.1200 . ?
C6_1 N7_1 1.355(3) . ?
B6_1 C43_1 1.657(4) . ?
B6_1 B7_1 1.760(4) . ?
B6_1 B8_1 1.764(4) . ?
B6_1 B9_1 1.863(4) . ?
B6_1 H6_1 1.1200 . ?
N7_1 C34_1 1.444(3) . ?
B7_1 B8_1 1.794(4) . ?
B7_1 H7_1 1.1200 . ?
B8_1 B11_1 1.771(4) . ?
B8_1 B9_1 1.817(4) . ?
B8_1 H8_1 1.1200 . ?
B9_1 C43_1 1.668(3) . ?
B9_1 B11_1 1.829(4) . ?
B9_1 C27_1 1.870(4) . ?
B9_1 H9_1 1.1200 . ?
B10_1 C43_1 1.667(4) . ?
B10_1 C27_1 1.870(4) . ?
B10_1 H10_1 1.1200 . ?
B11_1 C27_1 1.627(4) . ?
B11_1 H42_1 1.1200 . ?
C12_1 C13_1 1.409(3) . ?
C12_1 C17_1 1.410(3) . ?
C13_1 C14_1 1.389(3) . ?
C13_1 C28_1 1.508(3) . ?
C14_1 C15_1 1.393(4) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.380(4) . ?
C15_1 C29_1 1.517(4) . ?
C16_1 C17_1 1.382(4) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C30_1 1.508(4) . ?
C20_1 C21_1 1.399(3) . ?
C20_1 C25_1 1.402(3) . ?
C21_1 C22_1 1.393(3) . ?
C21_1 C31_1 1.501(3) . ?
C22_1 C23_1 1.388(3) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.392(3) . ?
C23_1 C32_1 1.501(3) . ?
C24_1 C25_1 1.389(3) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C33_1 1.504(3) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C29_1 H29A_1 0.9800 . ?
C29_1 H29B_1 0.9800 . ?
C29_1 H29C_1 0.9800 . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 H33A_1 0.9800 . ?
C33_1 H33B_1 0.9800 . ?
C33_1 H33C_1 0.9800 . ?
C34_1 C39_1 1.398(3) . ?
C34_1 C35_1 1.402(3) . ?
C35_1 C36_1 1.384(3) . ?
C35_1 C44_1 1.508(3) . ?
C36_1 C37_1 1.387(4) . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.390(3) . ?
C37_1 C45_1 1.513(4) . ?
C38_1 C39_1 1.390(3) . ?
C38_1 H38_1 0.9500 . ?
C39_1 C46_1 1.506(3) . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C41_1 H41A_1 0.9800 . ?
C41_1 H41B_1 0.9800 . ?
C41_1 H41C_1 0.9800 . ?
C44_1 H44A_1 0.9800 . ?
C44_1 H44B_1 0.9800 . ?
C44_1 H44C_1 0.9800 . ?
C45_1 H45A_1 0.9800 . ?
C45_1 H45B_1 0.9800 . ?
C45_1 H45C_1 0.9800 . ?
C46_1 H46A_1 0.9800 . ?
C46_1 H46B_1 0.9800 . ?
C46_1 H46C_1 0.9800 . ?
C47_1 H47A_1 0.9800 . ?
C47_1 H47B_1 0.9800 . ?
C47_1 H47C_1 0.9800 . ?
C48_1 H48A_1 0.9800 . ?
C48_1 H48B_1 0.9800 . ?
C48_1 H48C_1 0.9800 . ?
C49_1 H49A_1 0.9800 . ?
C49_1 H49B_1 0.9800 . ?
C49_1 H49C_1 0.9800 . ?
O1_4 C4_4 1.47(2) . ?
O1_4 C1_4 1.48(2) . ?
C1_4 C2_4 1.501(11) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.515(16) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.519(14) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
N1_14 C2_14 1.125(19) . ?
C2_14 C3_14 1.442(8) . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
N1_5 C2_5 1.136(3) . ?
C2_5 C3_5 1.461(4) . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
N1_6 C2_6 1.139(3) . ?
C2_6 C3_6 1.446(4) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 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
O1_1 Ca1_1 O1_4 160.2(5) . . ?
O1_1 Ca1_1 N1_1 103.31(6) . . ?
O1_4 Ca1_1 N1_1 95.7(7) . . ?
O1_1 Ca1_1 N5_1 94.51(6) . . ?
O1_4 Ca1_1 N5_1 97.2(5) . . ?
N1_1 Ca1_1 N5_1 69.38(6) . . ?
O1_1 Ca1_1 N1_6 77.33(7) . . ?
O1_4 Ca1_1 N1_6 83.7(7) . . ?
N1_1 Ca1_1 N1_6 178.63(8) . . ?
N5_1 Ca1_1 N1_6 109.40(8) . . ?
O1_1 Ca1_1 N1_14 159.8(2) . . ?
N1_1 Ca1_1 N1_14 94.4(4) . . ?
N5_1 Ca1_1 N1_14 100.9(3) . . ?
N1_6 Ca1_1 N1_14 85.2(4) . . ?
O1_1 Ca1_1 N1_5 87.16(7) . . ?
O1_4 Ca1_1 N1_5 89.6(7) . . ?
N1_1 Ca1_1 N1_5 83.65(7) . . ?
N5_1 Ca1_1 N1_5 152.66(7) . . ?
N1_6 Ca1_1 N1_5 97.61(9) . . ?
N1_14 Ca1_1 N1_5 85.1(4) . . ?
O1_1 Ca1_1 C5_1 104.93(6) . . ?
O1_4 Ca1_1 C5_1 94.8(5) . . ?
N1_1 Ca1_1 C5_1 21.91(6) . . ?
N5_1 Ca1_1 C5_1 47.68(6) . . ?
N1_6 Ca1_1 C5_1 156.80(8) . . ?
N1_14 Ca1_1 C5_1 95.1(3) . . ?
N1_5 Ca1_1 C5_1 105.54(7) . . ?
N7_1 Si1_1 C40_1 114.29(11) . . ?
N7_1 Si1_1 C26_1 109.94(10) . . ?
C40_1 Si1_1 C26_1 115.69(13) . . ?
N7_1 Si1_1 C41_1 103.93(10) . . ?
C40_1 Si1_1 C41_1 105.44(12) . . ?
C26_1 Si1_1 C41_1 106.43(12) . . ?
C4_1 O1_1 C1_1 108.7(2) . . ?
C4_1 O1_1 Ca1_1 124.77(16) . . ?
C1_1 O1_1 Ca1_1 118.92(16) . . ?
C5_1 N1_1 C20_1 116.88(18) . . ?
C5_1 N1_1 Ca1_1 115.16(14) . . ?
C20_1 N1_1 Ca1_1 127.84(14) . . ?
O1_1 C1_1 C2_1 104.9(2) . . ?
O1_1 C1_1 H1A_1 110.8 . . ?
C2_1 C1_1 H1A_1 110.8 . . ?
O1_1 C1_1 H1B_1 110.8 . . ?
C2_1 C1_1 H1B_1 110.8 . . ?
H1A_1 C1_1 H1B_1 108.8 . . ?
C27_1 B1_1 C7_1 129.0(2) . . ?
C27_1 B1_1 C6_1 131.3(2) . . ?
C7_1 B1_1 C6_1 98.72(19) . . ?
C48_1 Si2_1 C47_1 107.51(17) . . ?
C48_1 Si2_1 C43_1 112.07(12) . . ?
C47_1 Si2_1 C43_1 109.69(15) . . ?
C48_1 Si2_1 C49_1 108.68(16) . . ?
C47_1 Si2_1 C49_1 109.45(15) . . ?
C43_1 Si2_1 C49_1 109.39(12) . . ?
C5_1 N2_1 C6_1 109.69(19) . . ?
C3_1 C2_1 C1_1 102.9(3) . . ?
C3_1 C2_1 H2A_1 111.2 . . ?
C1_1 C2_1 H2A_1 111.2 . . ?
C3_1 C2_1 H2B_1 111.2 . . ?
C1_1 C2_1 H2B_1 111.2 . . ?
H2A_1 C2_1 H2B_1 109.1 . . ?
C27_1 B2_1 B3_1 117.8(2) . . ?
C27_1 B2_1 B4_1 110.18(19) . . ?
B3_1 B2_1 B4_1 60.22(15) . . ?
C27_1 B2_1 B11_1 56.45(15) . . ?
B3_1 B2_1 B11_1 106.97(19) . . ?
B4_1 B2_1 B11_1 59.38(15) . . ?
C27_1 B2_1 B10_1 65.22(16) . . ?
B3_1 B2_1 B10_1 60.35(16) . . ?
B4_1 B2_1 B10_1 104.33(19) . . ?
B11_1 B2_1 B10_1 100.69(18) . . ?
C27_1 B2_1 H2_1 116.3 . . ?
B3_1 B2_1 H2_1 118.1 . . ?
B4_1 B2_1 H2_1 122.6 . . ?
B11_1 B2_1 H2_1 127.2 . . ?
B10_1 B2_1 H2_1 124.4 . . ?
C2_1 C3_1 C4_1 103.7(3) . . ?
C2_1 C3_1 H3A_1 111.0 . . ?
C4_1 C3_1 H3A_1 111.0 . . ?
C2_1 C3_1 H3B_1 111.0 . . ?
C4_1 C3_1 H3B_1 111.0 . . ?
H3A_1 C3_1 H3B_1 109.0 . . ?
B5_1 B3_1 B2_1 115.3(2) . . ?
B5_1 B3_1 B4_1 108.4(2) . . ?
B2_1 B3_1 B4_1 60.30(15) . . ?
B5_1 B3_1 B7_1 59.39(16) . . ?
B2_1 B3_1 B7_1 109.53(19) . . ?
B4_1 B3_1 B7_1 58.64(15) . . ?
B5_1 B3_1 B10_1 62.67(16) . . ?
B2_1 B3_1 B10_1 61.40(15) . . ?
B4_1 B3_1 B10_1 105.16(19) . . ?
B7_1 B3_1 B10_1 105.8(2) . . ?
B5_1 B3_1 H3_1 118.2 . . ?
B2_1 B3_1 H3_1 117.9 . . ?
B4_1 B3_1 H3_1 123.7 . . ?
B7_1 B3_1 H3_1 123.4 . . ?
B10_1 B3_1 H3_1 122.9 . . ?
O1_1 C4_1 C3_1 105.5(2) . . ?
O1_1 C4_1 H4A_1 110.6 . . ?
C3_1 C4_1 H4A_1 110.6 . . ?
O1_1 C4_1 H4B_1 110.6 . . ?
C3_1 C4_1 H4B_1 110.6 . . ?
H4A_1 C4_1 H4B_1 108.8 . . ?
B7_1 B4_1 B11_1 110.5(2) . . ?
B7_1 B4_1 B8_1 60.73(16) . . ?
B11_1 B4_1 B8_1 59.45(16) . . ?
B7_1 B4_1 B3_1 60.92(16) . . ?
B11_1 B4_1 B3_1 107.4(2) . . ?
B8_1 B4_1 B3_1 106.2(2) . . ?
B7_1 B4_1 B2_1 110.7(2) . . ?
B11_1 B4_1 B2_1 60.69(15) . . ?
B8_1 B4_1 B2_1 107.5(2) . . ?
B3_1 B4_1 B2_1 59.48(15) . . ?
B7_1 B4_1 H4_1 119.2 . . ?
B11_1 B4_1 H4_1 121.1 . . ?
B8_1 B4_1 H4_1 122.9 . . ?
B3_1 B4_1 H4_1 122.9 . . ?
B2_1 B4_1 H4_1 121.0 . . ?
C7_1 N5_1 C12_1 123.8(2) . . ?
C7_1 N5_1 Ca1_1 117.80(15) . . ?
C12_1 N5_1 Ca1_1 117.69(14) . . ?
N1_1 C5_1 N2_1 124.7(2) . . ?
N1_1 C5_1 C7_1 122.39(19) . . ?
N2_1 C5_1 C7_1 112.7(2) . . ?
N1_1 C5_1 Ca1_1 42.93(11) . . ?
N2_1 C5_1 Ca1_1 167.66(16) . . ?
C7_1 C5_1 Ca1_1 79.59(12) . . ?
C43_1 B5_1 B3_1 107.43(19) . . ?
C43_1 B5_1 B7_1 106.4(2) . . ?
B3_1 B5_1 B7_1 61.47(17) . . ?
C43_1 B5_1 B6_1 57.82(16) . . ?
B3_1 B5_1 B6_1 108.2(2) . . ?
B7_1 B5_1 B6_1 59.77(17) . . ?
C43_1 B5_1 B10_1 56.31(15) . . ?
B3_1 B5_1 B10_1 60.20(16) . . ?
B7_1 B5_1 B10_1 105.4(2) . . ?
B6_1 B5_1 B10_1 101.32(19) . . ?
C43_1 B5_1 H5_1 123.6 . . ?
B3_1 B5_1 H5_1 120.0 . . ?
B7_1 B5_1 H5_1 121.7 . . ?
B6_1 B5_1 H5_1 124.1 . . ?
B10_1 B5_1 H5_1 125.7 . . ?
N7_1 C6_1 N2_1 109.20(19) . . ?
N7_1 C6_1 B1_1 137.7(2) . . ?
N2_1 C6_1 B1_1 113.02(19) . . ?
C43_1 B6_1 B7_1 106.3(2) . . ?
C43_1 B6_1 B8_1 107.31(19) . . ?
B7_1 B6_1 B8_1 61.19(17) . . ?
C43_1 B6_1 B5_1 57.56(16) . . ?
B7_1 B6_1 B5_1 59.95(17) . . ?
B8_1 B6_1 B5_1 108.0(2) . . ?
C43_1 B6_1 B9_1 56.22(14) . . ?
B7_1 B6_1 B9_1 105.0(2) . . ?
B8_1 B6_1 B9_1 60.06(16) . . ?
B5_1 B6_1 B9_1 100.80(18) . . ?
C43_1 B6_1 H6_1 123.6 . . ?
B7_1 B6_1 H6_1 121.8 . . ?
B8_1 B6_1 H6_1 120.2 . . ?
B5_1 B6_1 H6_1 124.3 . . ?
B9_1 B6_1 H6_1 126.0 . . ?
C6_1 N7_1 C34_1 126.11(19) . . ?
C6_1 N7_1 Si1_1 113.45(15) . . ?
C34_1 N7_1 Si1_1 119.60(14) . . ?
N5_1 C7_1 C5_1 114.2(2) . . ?
N5_1 C7_1 B1_1 140.3(2) . . ?
C5_1 C7_1 B1_1 105.43(18) . . ?
B4_1 B7_1 B6_1 110.0(2) . . ?
B4_1 B7_1 B5_1 109.7(2) . . ?
B6_1 B7_1 B5_1 60.27(17) . . ?
B4_1 B7_1 B8_1 60.48(16) . . ?
B6_1 B7_1 B8_1 59.53(16) . . ?
B5_1 B7_1 B8_1 106.9(2) . . ?
B4_1 B7_1 B3_1 60.44(16) . . ?
B6_1 B7_1 B3_1 106.8(2) . . ?
B5_1 B7_1 B3_1 59.14(16) . . ?
B8_1 B7_1 B3_1 105.69(19) . . ?
B4_1 B7_1 H7_1 119.7 . . ?
B6_1 B7_1 H7_1 121.4 . . ?
B5_1 B7_1 H7_1 121.6 . . ?
B8_1 B7_1 H7_1 123.1 . . ?
B3_1 B7_1 H7_1 123.3 . . ?
B6_1 B8_1 B11_1 115.3(2) . . ?
B6_1 B8_1 B4_1 108.4(2) . . ?
B11_1 B8_1 B4_1 60.09(16) . . ?
B6_1 B8_1 B7_1 59.29(17) . . ?
B11_1 B8_1 B7_1 109.46(19) . . ?
B4_1 B8_1 B7_1 58.79(16) . . ?
B6_1 B8_1 B9_1 62.66(16) . . ?
B11_1 B8_1 B9_1 61.27(15) . . ?
B4_1 B8_1 B9_1 104.78(19) . . ?
B7_1 B8_1 B9_1 105.51(19) . . ?
B6_1 B8_1 H8_1 118.2 . . ?
B11_1 B8_1 H8_1 118.0 . . ?
B4_1 B8_1 H8_1 123.8 . . ?
B7_1 B8_1 H8_1 123.4 . . ?
B9_1 B8_1 H8_1 123.1 . . ?
C43_1 B9_1 B8_1 104.45(19) . . ?
C43_1 B9_1 B11_1 119.0(2) . . ?
B8_1 B9_1 B11_1 58.12(15) . . ?
C43_1 B9_1 B6_1 55.64(15) . . ?
B8_1 B9_1 B6_1 57.28(16) . . ?
B11_1 B9_1 B6_1 108.0(2) . . ?
C43_1 B9_1 C27_1 86.79(16) . . ?
B8_1 B9_1 C27_1 104.50(18) . . ?
B11_1 B9_1 C27_1 52.19(13) . . ?
B6_1 B9_1 C27_1 123.94(19) . . ?
C43_1 B9_1 H9_1 111.4 . . ?
B8_1 B9_1 H9_1 130.2 . . ?
B11_1 B9_1 H9_1 123.7 . . ?
B6_1 B9_1 H9_1 120.6 . . ?
C27_1 B9_1 H9_1 110.7 . . ?
C43_1 B10_1 B3_1 104.16(19) . . ?
C43_1 B10_1 B2_1 118.69(19) . . ?
B3_1 B10_1 B2_1 58.25(15) . . ?
C43_1 B10_1 B5_1 55.54(15) . . ?
B3_1 B10_1 B5_1 57.13(16) . . ?
B2_1 B10_1 B5_1 107.9(2) . . ?
C43_1 B10_1 C27_1 86.83(16) . . ?
B3_1 B10_1 C27_1 104.12(18) . . ?
B2_1 B10_1 C27_1 51.74(13) . . ?
B5_1 B10_1 C27_1 123.66(18) . . ?
C43_1 B10_1 H10_1 111.5 . . ?
B3_1 B10_1 H10_1 130.4 . . ?
B2_1 B10_1 H10_1 123.8 . . ?
B5_1 B10_1 H10_1 120.7 . . ?
C27_1 B10_1 H10_1 111.0 . . ?
C27_1 B11_1 B8_1 118.1(2) . . ?
C27_1 B11_1 B4_1 110.17(19) . . ?
B8_1 B11_1 B4_1 60.46(16) . . ?
C27_1 B11_1 B2_1 55.90(15) . . ?
B8_1 B11_1 B2_1 107.71(19) . . ?
B4_1 B11_1 B2_1 59.93(15) . . ?
C27_1 B11_1 B9_1 65.20(15) . . ?
B8_1 B11_1 B9_1 60.61(16) . . ?
B4_1 B11_1 B9_1 104.56(19) . . ?
B2_1 B11_1 B9_1 100.60(18) . . ?
C27_1 B11_1 H42_1 116.5 . . ?
B8_1 B11_1 H42_1 117.6 . . ?
B4_1 B11_1 H42_1 122.4 . . ?
B2_1 B11_1 H42_1 127.1 . . ?
B9_1 B11_1 H42_1 124.4 . . ?
C13_1 C12_1 C17_1 119.6(2) . . ?
C13_1 C12_1 N5_1 120.0(2) . . ?
C17_1 C12_1 N5_1 119.2(2) . . ?
C14_1 C13_1 C12_1 118.9(2) . . ?
C14_1 C13_1 C28_1 118.9(2) . . ?
C12_1 C13_1 C28_1 122.2(2) . . ?
C13_1 C14_1 C15_1 121.9(3) . . ?
C13_1 C14_1 H14_1 119.0 . . ?
C15_1 C14_1 H14_1 119.0 . . ?
C16_1 C15_1 C14_1 118.1(2) . . ?
C16_1 C15_1 C29_1 120.9(3) . . ?
C14_1 C15_1 C29_1 121.0(3) . . ?
C15_1 C16_1 C17_1 122.3(2) . . ?
C15_1 C16_1 H16_1 118.8 . . ?
C17_1 C16_1 H16_1 118.8 . . ?
C16_1 C17_1 C12_1 119.1(2) . . ?
C16_1 C17_1 C30_1 119.6(2) . . ?
C12_1 C17_1 C30_1 121.3(2) . . ?
C21_1 C20_1 C25_1 120.0(2) . . ?
C21_1 C20_1 N1_1 121.4(2) . . ?
C25_1 C20_1 N1_1 118.4(2) . . ?
C22_1 C21_1 C20_1 118.9(2) . . ?
C22_1 C21_1 C31_1 121.0(2) . . ?
C20_1 C21_1 C31_1 120.2(2) . . ?
C23_1 C22_1 C21_1 122.5(2) . . ?
C23_1 C22_1 H22_1 118.7 . . ?
C21_1 C22_1 H22_1 118.7 . . ?
C22_1 C23_1 C24_1 117.2(2) . . ?
C22_1 C23_1 C32_1 122.1(2) . . ?
C24_1 C23_1 C32_1 120.7(2) . . ?
C25_1 C24_1 C23_1 122.5(2) . . ?
C25_1 C24_1 H24_1 118.7 . . ?
C23_1 C24_1 H24_1 118.7 . . ?
C24_1 C25_1 C20_1 118.9(2) . . ?
C24_1 C25_1 C33_1 120.6(2) . . ?
C20_1 C25_1 C33_1 120.5(2) . . ?
Si1_1 C26_1 H26A_1 109.5 . . ?
Si1_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
Si1_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
B1_1 C27_1 B2_1 136.3(2) . . ?
B1_1 C27_1 B11_1 134.0(2) . . ?
B2_1 C27_1 B11_1 67.66(17) . . ?
B1_1 C27_1 B10_1 119.44(19) . . ?
B2_1 C27_1 B10_1 63.04(16) . . ?
B11_1 C27_1 B10_1 106.39(18) . . ?
B1_1 C27_1 B9_1 117.2(2) . . ?
B2_1 C27_1 B9_1 106.43(18) . . ?
B11_1 C27_1 B9_1 62.60(15) . . ?
B10_1 C27_1 B9_1 83.20(15) . . ?
C13_1 C28_1 H28A_1 109.5 . . ?
C13_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C13_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C15_1 C29_1 H29A_1 109.5 . . ?
C15_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C15_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C17_1 C30_1 H30A_1 109.5 . . ?
C17_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C17_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C21_1 C31_1 H31A_1 109.5 . . ?
C21_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
C21_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
C23_1 C32_1 H32A_1 109.5 . . ?
C23_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
C23_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C25_1 C33_1 H33A_1 109.5 . . ?
C25_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
C25_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
C39_1 C34_1 C35_1 120.8(2) . . ?
C39_1 C34_1 N7_1 119.73(19) . . ?
C35_1 C34_1 N7_1 118.9(2) . . ?
C36_1 C35_1 C34_1 118.5(2) . . ?
C36_1 C35_1 C44_1 120.0(2) . . ?
C34_1 C35_1 C44_1 121.5(2) . . ?
C35_1 C36_1 C37_1 122.0(2) . . ?
C35_1 C36_1 H36_1 119.0 . . ?
C37_1 C36_1 H36_1 119.0 . . ?
C36_1 C37_1 C38_1 118.3(2) . . ?
C36_1 C37_1 C45_1 120.4(2) . . ?
C38_1 C37_1 C45_1 121.3(2) . . ?
C39_1 C38_1 C37_1 121.7(2) . . ?
C39_1 C38_1 H38_1 119.2 . . ?
C37_1 C38_1 H38_1 119.2 . . ?
C38_1 C39_1 C34_1 118.7(2) . . ?
C38_1 C39_1 C46_1 120.1(2) . . ?
C34_1 C39_1 C46_1 121.3(2) . . ?
Si1_1 C40_1 H40A_1 109.5 . . ?
Si1_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
Si1_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
Si1_1 C41_1 H41A_1 109.5 . . ?
Si1_1 C41_1 H41B_1 109.5 . . ?
H41A_1 C41_1 H41B_1 109.5 . . ?
Si1_1 C41_1 H41C_1 109.5 . . ?
H41A_1 C41_1 H41C_1 109.5 . . ?
H41B_1 C41_1 H41C_1 109.5 . . ?
B5_1 C43_1 B6_1 64.62(17) . . ?
B5_1 C43_1 B10_1 68.15(17) . . ?
B6_1 C43_1 B10_1 115.2(2) . . ?
B5_1 C43_1 B9_1 114.9(2) . . ?
B6_1 C43_1 B9_1 68.13(16) . . ?
B10_1 C43_1 B9_1 96.21(18) . . ?
B5_1 C43_1 Si2_1 123.22(17) . . ?
B6_1 C43_1 Si2_1 122.13(17) . . ?
B10_1 C43_1 Si2_1 120.12(17) . . ?
B9_1 C43_1 Si2_1 119.08(18) . . ?
C35_1 C44_1 H44A_1 109.5 . . ?
C35_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
C35_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
C37_1 C45_1 H45A_1 109.5 . . ?
C37_1 C45_1 H45B_1 109.5 . . ?
H45A_1 C45_1 H45B_1 109.5 . . ?
C37_1 C45_1 H45C_1 109.5 . . ?
H45A_1 C45_1 H45C_1 109.5 . . ?
H45B_1 C45_1 H45C_1 109.5 . . ?
C39_1 C46_1 H46A_1 109.5 . . ?
C39_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46B_1 109.5 . . ?
C39_1 C46_1 H46C_1 109.5 . . ?
H46A_1 C46_1 H46C_1 109.5 . . ?
H46B_1 C46_1 H46C_1 109.5 . . ?
Si2_1 C47_1 H47A_1 109.5 . . ?
Si2_1 C47_1 H47B_1 109.5 . . ?
H47A_1 C47_1 H47B_1 109.5 . . ?
Si2_1 C47_1 H47C_1 109.5 . . ?
H47A_1 C47_1 H47C_1 109.5 . . ?
H47B_1 C47_1 H47C_1 109.5 . . ?
Si2_1 C48_1 H48A_1 109.5 . . ?
Si2_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
Si2_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
Si2_1 C49_1 H49A_1 109.5 . . ?
Si2_1 C49_1 H49B_1 109.5 . . ?
H49A_1 C49_1 H49B_1 109.5 . . ?
Si2_1 C49_1 H49C_1 109.5 . . ?
H49A_1 C49_1 H49C_1 109.5 . . ?
H49B_1 C49_1 H49C_1 109.5 . . ?
C4_4 O1_4 C1_4 107(2) . . ?
C4_4 O1_4 Ca1_1 126.7(12) . . ?
C1_4 O1_4 Ca1_1 126.0(12) . . ?
O1_4 C1_4 C2_4 104.5(14) . . ?
O1_4 C1_4 H1A_4 110.8 . . ?
C2_4 C1_4 H1A_4 110.8 . . ?
O1_4 C1_4 H1B_4 110.8 . . ?
C2_4 C1_4 H1B_4 110.8 . . ?
H1A_4 C1_4 H1B_4 108.9 . . ?
C1_4 C2_4 C3_4 101.3(9) . . ?
C1_4 C2_4 H2A_4 111.5 . . ?
C3_4 C2_4 H2A_4 111.5 . . ?
C1_4 C2_4 H2B_4 111.5 . . ?
C3_4 C2_4 H2B_4 111.5 . . ?
H2A_4 C2_4 H2B_4 109.3 . . ?
C2_4 C3_4 C4_4 104.2(10) . . ?
C2_4 C3_4 H3A_4 110.9 . . ?
C4_4 C3_4 H3A_4 110.9 . . ?
C2_4 C3_4 H3B_4 110.9 . . ?
C4_4 C3_4 H3B_4 110.9 . . ?
H3A_4 C3_4 H3B_4 108.9 . . ?
O1_4 C4_4 C3_4 106.0(13) . . ?
O1_4 C4_4 H4A_4 110.5 . . ?
C3_4 C4_4 H4A_4 110.5 . . ?
O1_4 C4_4 H4B_4 110.5 . . ?
C3_4 C4_4 H4B_4 110.5 . . ?
H4A_4 C4_4 H4B_4 108.7 . . ?
C2_14 N1_14 Ca1_1 164.2(14) . . ?
N1_14 C2_14 C3_14 177.5(12) . . ?
C2_14 C3_14 H3A_14 109.5 . . ?
C2_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
C2_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
C2_5 N1_5 Ca1_1 158.8(2) . . ?
N1_5 C2_5 C3_5 179.3(3) . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_6 N1_6 Ca1_1 160.8(3) . . ?
N1_6 C2_6 C3_6 179.1(4) . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?

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
C4_1 O1_1 C1_1 C2_1 -17.1(3) . . . . ?
Ca1_1 O1_1 C1_1 C2_1 133.9(2) . . . . ?
O1_1 C1_1 C2_1 C3_1 34.1(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 -37.4(4) . . . . ?
C27_1 B2_1 B3_1 B5_1 -0.9(3) . . . . ?
B4_1 B2_1 B3_1 B5_1 97.6(2) . . . . ?
B11_1 B2_1 B3_1 B5_1 59.6(3) . . . . ?
B10_1 B2_1 B3_1 B5_1 -33.20(19) . . . . ?
C27_1 B2_1 B3_1 B4_1 -98.5(2) . . . . ?
B11_1 B2_1 B3_1 B4_1 -37.99(19) . . . . ?
B10_1 B2_1 B3_1 B4_1 -130.8(2) . . . . ?
C27_1 B2_1 B3_1 B7_1 -65.4(3) . . . . ?
B4_1 B2_1 B3_1 B7_1 33.1(2) . . . . ?
B11_1 B2_1 B3_1 B7_1 -4.9(3) . . . . ?
B10_1 B2_1 B3_1 B7_1 -97.7(2) . . . . ?
C27_1 B2_1 B3_1 B10_1 32.3(2) . . . . ?
B4_1 B2_1 B3_1 B10_1 130.8(2) . . . . ?
B11_1 B2_1 B3_1 B10_1 92.8(2) . . . . ?
C1_1 O1_1 C4_1 C3_1 -6.2(3) . . . . ?
Ca1_1 O1_1 C4_1 C3_1 -155.0(2) . . . . ?
C2_1 C3_1 C4_1 O1_1 27.5(4) . . . . ?
B5_1 B3_1 B4_1 B7_1 33.7(2) . . . . ?
B2_1 B3_1 B4_1 B7_1 143.0(2) . . . . ?
B10_1 B3_1 B4_1 B7_1 99.5(2) . . . . ?
B5_1 B3_1 B4_1 B11_1 -70.5(2) . . . . ?
B2_1 B3_1 B4_1 B11_1 38.70(19) . . . . ?
B7_1 B3_1 B4_1 B11_1 -104.3(2) . . . . ?
B10_1 B3_1 B4_1 B11_1 -4.8(2) . . . . ?
B5_1 B3_1 B4_1 B8_1 -8.1(3) . . . . ?
B2_1 B3_1 B4_1 B8_1 101.1(2) . . . . ?
B7_1 B3_1 B4_1 B8_1 -41.87(19) . . . . ?
B10_1 B3_1 B4_1 B8_1 57.6(2) . . . . ?
B5_1 B3_1 B4_1 B2_1 -109.2(2) . . . . ?
B7_1 B3_1 B4_1 B2_1 -143.0(2) . . . . ?
B10_1 B3_1 B4_1 B2_1 -43.50(18) . . . . ?
C27_1 B2_1 B4_1 B7_1 77.0(2) . . . . ?
B3_1 B2_1 B4_1 B7_1 -34.3(2) . . . . ?
B11_1 B2_1 B4_1 B7_1 102.6(2) . . . . ?
B10_1 B2_1 B4_1 B7_1 8.5(3) . . . . ?
C27_1 B2_1 B4_1 B11_1 -25.62(19) . . . . ?
B3_1 B2_1 B4_1 B11_1 -136.8(2) . . . . ?
B10_1 B2_1 B4_1 B11_1 -94.1(2) . . . . ?
C27_1 B2_1 B4_1 B8_1 12.3(3) . . . . ?
B3_1 B2_1 B4_1 B8_1 -98.9(2) . . . . ?
B11_1 B2_1 B4_1 B8_1 37.95(18) . . . . ?
B10_1 B2_1 B4_1 B8_1 -56.1(2) . . . . ?
C27_1 B2_1 B4_1 B3_1 111.2(2) . . . . ?
B11_1 B2_1 B4_1 B3_1 136.8(2) . . . . ?
B10_1 B2_1 B4_1 B3_1 42.74(18) . . . . ?
C20_1 N1_1 C5_1 N2_1 -3.4(3) . . . . ?
Ca1_1 N1_1 C5_1 N2_1 -179.67(16) . . . . ?
C20_1 N1_1 C5_1 C7_1 171.17(19) . . . . ?
Ca1_1 N1_1 C5_1 C7_1 -5.1(3) . . . . ?
C20_1 N1_1 C5_1 Ca1_1 176.3(2) . . . . ?
C6_1 N2_1 C5_1 N1_1 177.8(2) . . . . ?
C6_1 N2_1 C5_1 C7_1 2.8(2) . . . . ?
C6_1 N2_1 C5_1 Ca1_1 176.7(6) . . . . ?
B2_1 B3_1 B5_1 C43_1 1.0(3) . . . . ?
B4_1 B3_1 B5_1 C43_1 66.1(2) . . . . ?
B7_1 B3_1 B5_1 C43_1 99.6(2) . . . . ?
B10_1 B3_1 B5_1 C43_1 -31.80(18) . . . . ?
B2_1 B3_1 B5_1 B7_1 -98.6(2) . . . . ?
B4_1 B3_1 B5_1 B7_1 -33.43(19) . . . . ?
B10_1 B3_1 B5_1 B7_1 -131.4(2) . . . . ?
B2_1 B3_1 B5_1 B6_1 -60.1(3) . . . . ?
B4_1 B3_1 B5_1 B6_1 5.1(3) . . . . ?
B7_1 B3_1 B5_1 B6_1 38.52(19) . . . . ?
B10_1 B3_1 B5_1 B6_1 -92.8(2) . . . . ?
B2_1 B3_1 B5_1 B10_1 32.76(19) . . . . ?
B4_1 B3_1 B5_1 B10_1 97.9(2) . . . . ?
B7_1 B3_1 B5_1 B10_1 131.4(2) . . . . ?
C5_1 N2_1 C6_1 N7_1 -176.11(17) . . . . ?
C5_1 N2_1 C6_1 B1_1 1.8(2) . . . . ?
C27_1 B1_1 C6_1 N7_1 -19.1(4) . . . . ?
C7_1 B1_1 C6_1 N7_1 171.9(2) . . . . ?
C27_1 B1_1 C6_1 N2_1 163.8(2) . . . . ?
C7_1 B1_1 C6_1 N2_1 -5.2(2) . . . . ?
B3_1 B5_1 B6_1 C43_1 99.5(2) . . . . ?
B7_1 B5_1 B6_1 C43_1 138.8(2) . . . . ?
B10_1 B5_1 B6_1 C43_1 37.40(17) . . . . ?
C43_1 B5_1 B6_1 B7_1 -138.8(2) . . . . ?
B3_1 B5_1 B6_1 B7_1 -39.3(2) . . . . ?
B10_1 B5_1 B6_1 B7_1 -101.4(2) . . . . ?
C43_1 B5_1 B6_1 B8_1 -99.5(2) . . . . ?
B3_1 B5_1 B6_1 B8_1 0.1(3) . . . . ?
B7_1 B5_1 B6_1 B8_1 39.35(19) . . . . ?
B10_1 B5_1 B6_1 B8_1 -62.1(2) . . . . ?
C43_1 B5_1 B6_1 B9_1 -37.64(17) . . . . ?
B3_1 B5_1 B6_1 B9_1 61.9(2) . . . . ?
B7_1 B5_1 B6_1 B9_1 101.2(2) . . . . ?
B10_1 B5_1 B6_1 B9_1 -0.2(2) . . . . ?
N2_1 C6_1 N7_1 C34_1 175.26(19) . . . . ?
B1_1 C6_1 N7_1 C34_1 -1.9(4) . . . . ?
N2_1 C6_1 N7_1 Si1_1 5.9(2) . . . . ?
B1_1 C6_1 N7_1 Si1_1 -171.3(2) . . . . ?
C40_1 Si1_1 N7_1 C6_1 -68.94(18) . . . . ?
C26_1 Si1_1 N7_1 C6_1 63.10(18) . . . . ?
C41_1 Si1_1 N7_1 C6_1 176.68(16) . . . . ?
C40_1 Si1_1 N7_1 C34_1 120.89(17) . . . . ?
C26_1 Si1_1 N7_1 C34_1 -107.07(17) . . . . ?
C41_1 Si1_1 N7_1 C34_1 6.51(19) . . . . ?
C12_1 N5_1 C7_1 C5_1 -159.70(19) . . . . ?
Ca1_1 N5_1 C7_1 C5_1 10.1(2) . . . . ?
C12_1 N5_1 C7_1 B1_1 17.0(4) . . . . ?
Ca1_1 N5_1 C7_1 B1_1 -173.1(2) . . . . ?
N1_1 C5_1 C7_1 N5_1 -3.4(3) . . . . ?
N2_1 C5_1 C7_1 N5_1 171.70(18) . . . . ?
Ca1_1 C5_1 C7_1 N5_1 -6.99(16) . . . . ?
N1_1 C5_1 C7_1 B1_1 178.7(2) . . . . ?
N2_1 C5_1 C7_1 B1_1 -6.1(2) . . . . ?
Ca1_1 C5_1 C7_1 B1_1 175.18(15) . . . . ?
C27_1 B1_1 C7_1 N5_1 19.9(5) . . . . ?
C6_1 B1_1 C7_1 N5_1 -170.7(3) . . . . ?
C27_1 B1_1 C7_1 C5_1 -163.2(2) . . . . ?
C6_1 B1_1 C7_1 C5_1 6.2(2) . . . . ?
B11_1 B4_1 B7_1 B6_1 0.6(3) . . . . ?
B8_1 B4_1 B7_1 B6_1 34.27(19) . . . . ?
B3_1 B4_1 B7_1 B6_1 -98.5(2) . . . . ?
B2_1 B4_1 B7_1 B6_1 -64.8(2) . . . . ?
B11_1 B4_1 B7_1 B5_1 65.1(2) . . . . ?
B8_1 B4_1 B7_1 B5_1 98.8(2) . . . . ?
B3_1 B4_1 B7_1 B5_1 -33.9(2) . . . . ?
B2_1 B4_1 B7_1 B5_1 -0.2(3) . . . . ?
B11_1 B4_1 B7_1 B8_1 -33.67(18) . . . . ?
B3_1 B4_1 B7_1 B8_1 -132.7(2) . . . . ?
B2_1 B4_1 B7_1 B8_1 -99.0(2) . . . . ?
B11_1 B4_1 B7_1 B3_1 99.0(2) . . . . ?
B8_1 B4_1 B7_1 B3_1 132.7(2) . . . . ?
B2_1 B4_1 B7_1 B3_1 33.70(19) . . . . ?
C43_1 B6_1 B7_1 B4_1 66.5(2) . . . . ?
B8_1 B6_1 B7_1 B4_1 -34.64(19) . . . . ?
B5_1 B6_1 B7_1 B4_1 101.9(2) . . . . ?
B9_1 B6_1 B7_1 B4_1 7.9(2) . . . . ?
C43_1 B6_1 B7_1 B5_1 -35.39(18) . . . . ?
B8_1 B6_1 B7_1 B5_1 -136.5(2) . . . . ?
B9_1 B6_1 B7_1 B5_1 -94.0(2) . . . . ?
C43_1 B6_1 B7_1 B8_1 101.1(2) . . . . ?
B5_1 B6_1 B7_1 B8_1 136.5(2) . . . . ?
B9_1 B6_1 B7_1 B8_1 42.53(17) . . . . ?
C43_1 B6_1 B7_1 B3_1 2.5(3) . . . . ?
B8_1 B6_1 B7_1 B3_1 -98.6(2) . . . . ?
B5_1 B6_1 B7_1 B3_1 37.87(18) . . . . ?
B9_1 B6_1 B7_1 B3_1 -56.1(2) . . . . ?
C43_1 B5_1 B7_1 B4_1 -66.8(2) . . . . ?
B3_1 B5_1 B7_1 B4_1 34.4(2) . . . . ?
B6_1 B5_1 B7_1 B4_1 -102.4(2) . . . . ?
B10_1 B5_1 B7_1 B4_1 -8.1(3) . . . . ?
C43_1 B5_1 B7_1 B6_1 35.52(18) . . . . ?
B3_1 B5_1 B7_1 B6_1 136.8(2) . . . . ?
B10_1 B5_1 B7_1 B6_1 94.3(2) . . . . ?
C43_1 B5_1 B7_1 B8_1 -2.8(3) . . . . ?
B3_1 B5_1 B7_1 B8_1 98.5(2) . . . . ?
B6_1 B5_1 B7_1 B8_1 -38.33(18) . . . . ?
B10_1 B5_1 B7_1 B8_1 56.0(2) . . . . ?
C43_1 B5_1 B7_1 B3_1 -101.3(2) . . . . ?
B6_1 B5_1 B7_1 B3_1 -136.8(2) . . . . ?
B10_1 B5_1 B7_1 B3_1 -42.51(18) . . . . ?
B5_1 B3_1 B7_1 B4_1 -142.3(2) . . . . ?
B2_1 B3_1 B7_1 B4_1 -33.7(2) . . . . ?
B10_1 B3_1 B7_1 B4_1 -98.4(2) . . . . ?
B5_1 B3_1 B7_1 B6_1 -38.39(19) . . . . ?
B2_1 B3_1 B7_1 B6_1 70.1(2) . . . . ?
B4_1 B3_1 B7_1 B6_1 103.9(2) . . . . ?
B10_1 B3_1 B7_1 B6_1 5.5(2) . . . . ?
B2_1 B3_1 B7_1 B5_1 108.5(2) . . . . ?
B4_1 B3_1 B7_1 B5_1 142.3(2) . . . . ?
B10_1 B3_1 B7_1 B5_1 43.85(18) . . . . ?
B5_1 B3_1 B7_1 B8_1 -100.7(2) . . . . ?
B2_1 B3_1 B7_1 B8_1 7.9(3) . . . . ?
B4_1 B3_1 B7_1 B8_1 41.61(19) . . . . ?
B10_1 B3_1 B7_1 B8_1 -56.8(2) . . . . ?
C43_1 B6_1 B8_1 B11_1 -1.0(3) . . . . ?
B7_1 B6_1 B8_1 B11_1 98.5(2) . . . . ?
B5_1 B6_1 B8_1 B11_1 59.7(3) . . . . ?
B9_1 B6_1 B8_1 B11_1 -32.6(2) . . . . ?
C43_1 B6_1 B8_1 B4_1 -65.9(3) . . . . ?
B7_1 B6_1 B8_1 B4_1 33.59(19) . . . . ?
B5_1 B6_1 B8_1 B4_1 -5.2(3) . . . . ?
B9_1 B6_1 B8_1 B4_1 -97.5(2) . . . . ?
C43_1 B6_1 B8_1 B7_1 -99.5(2) . . . . ?
B5_1 B6_1 B8_1 B7_1 -38.79(19) . . . . ?
B9_1 B6_1 B8_1 B7_1 -131.10(19) . . . . ?
C43_1 B6_1 B8_1 B9_1 31.62(18) . . . . ?
B7_1 B6_1 B8_1 B9_1 131.10(19) . . . . ?
B5_1 B6_1 B8_1 B9_1 92.3(2) . . . . ?
B7_1 B4_1 B8_1 B6_1 -33.79(19) . . . . ?
B11_1 B4_1 B8_1 B6_1 109.1(2) . . . . ?
B3_1 B4_1 B8_1 B6_1 8.2(3) . . . . ?
B2_1 B4_1 B8_1 B6_1 70.6(2) . . . . ?
B7_1 B4_1 B8_1 B11_1 -142.9(2) . . . . ?
B3_1 B4_1 B8_1 B11_1 -101.0(2) . . . . ?
B2_1 B4_1 B8_1 B11_1 -38.52(18) . . . . ?
B11_1 B4_1 B8_1 B7_1 142.9(2) . . . . ?
B3_1 B4_1 B8_1 B7_1 41.97(19) . . . . ?
B2_1 B4_1 B8_1 B7_1 104.4(2) . . . . ?
B7_1 B4_1 B8_1 B9_1 -99.4(2) . . . . ?
B11_1 B4_1 B8_1 B9_1 43.51(17) . . . . ?
B3_1 B4_1 B8_1 B9_1 -57.4(2) . . . . ?
B2_1 B4_1 B8_1 B9_1 5.0(2) . . . . ?
B4_1 B7_1 B8_1 B6_1 142.1(2) . . . . ?
B5_1 B7_1 B8_1 B6_1 38.67(19) . . . . ?
B3_1 B7_1 B8_1 B6_1 100.5(2) . . . . ?
B4_1 B7_1 B8_1 B11_1 33.7(2) . . . . ?
B6_1 B7_1 B8_1 B11_1 -108.5(2) . . . . ?
B5_1 B7_1 B8_1 B11_1 -69.8(3) . . . . ?
B3_1 B7_1 B8_1 B11_1 -7.9(3) . . . . ?
B6_1 B7_1 B8_1 B4_1 -142.1(2) . . . . ?
B5_1 B7_1 B8_1 B4_1 -103.5(2) . . . . ?
B3_1 B7_1 B8_1 B4_1 -41.59(19) . . . . ?
B4_1 B7_1 B8_1 B9_1 98.1(2) . . . . ?
B6_1 B7_1 B8_1 B9_1 -44.00(18) . . . . ?
B5_1 B7_1 B8_1 B9_1 -5.3(2) . . . . ?
B3_1 B7_1 B8_1 B9_1 56.5(2) . . . . ?
B6_1 B8_1 B9_1 C43_1 -30.89(17) . . . . ?
B11_1 B8_1 B9_1 C43_1 115.4(2) . . . . ?
B4_1 B8_1 B9_1 C43_1 72.5(2) . . . . ?
B7_1 B8_1 B9_1 C43_1 11.4(2) . . . . ?
B6_1 B8_1 B9_1 B11_1 -146.3(2) . . . . ?
B4_1 B8_1 B9_1 B11_1 -42.89(17) . . . . ?
B7_1 B8_1 B9_1 B11_1 -104.0(2) . . . . ?
B11_1 B8_1 B9_1 B6_1 146.3(2) . . . . ?
B4_1 B8_1 B9_1 B6_1 103.4(2) . . . . ?
B7_1 B8_1 B9_1 B6_1 42.25(18) . . . . ?
B6_1 B8_1 B9_1 C27_1 -121.29(19) . . . . ?
B11_1 B8_1 B9_1 C27_1 24.97(16) . . . . ?
B4_1 B8_1 B9_1 C27_1 -17.9(2) . . . . ?
B7_1 B8_1 B9_1 C27_1 -79.0(2) . . . . ?
B7_1 B6_1 B9_1 C43_1 99.9(2) . . . . ?
B8_1 B6_1 B9_1 C43_1 143.0(2) . . . . ?
B5_1 B6_1 B9_1 C43_1 38.32(18) . . . . ?
C43_1 B6_1 B9_1 B8_1 -143.0(2) . . . . ?
B7_1 B6_1 B9_1 B8_1 -43.12(18) . . . . ?
B5_1 B6_1 B9_1 B8_1 -104.7(2) . . . . ?
C43_1 B6_1 B9_1 B11_1 -113.2(2) . . . . ?
B7_1 B6_1 B9_1 B11_1 -13.4(2) . . . . ?
B8_1 B6_1 B9_1 B11_1 29.73(18) . . . . ?
B5_1 B6_1 B9_1 B11_1 -74.9(2) . . . . ?
C43_1 B6_1 B9_1 C27_1 -57.2(2) . . . . ?
B7_1 B6_1 B9_1 C27_1 42.7(3) . . . . ?
B8_1 B6_1 B9_1 C27_1 85.8(2) . . . . ?
B5_1 B6_1 B9_1 C27_1 -18.9(3) . . . . ?
B5_1 B3_1 B10_1 C43_1 30.92(17) . . . . ?
B2_1 B3_1 B10_1 C43_1 -115.2(2) . . . . ?
B4_1 B3_1 B10_1 C43_1 -72.3(2) . . . . ?
B7_1 B3_1 B10_1 C43_1 -11.2(2) . . . . ?
B5_1 B3_1 B10_1 B2_1 146.2(2) . . . . ?
B4_1 B3_1 B10_1 B2_1 42.92(17) . . . . ?
B7_1 B3_1 B10_1 B2_1 104.0(2) . . . . ?
B2_1 B3_1 B10_1 B5_1 -146.2(2) . . . . ?
B4_1 B3_1 B10_1 B5_1 -103.2(2) . . . . ?
B7_1 B3_1 B10_1 B5_1 -42.16(18) . . . . ?
B5_1 B3_1 B10_1 C27_1 121.19(19) . . . . ?
B2_1 B3_1 B10_1 C27_1 -24.96(16) . . . . ?
B4_1 B3_1 B10_1 C27_1 18.0(2) . . . . ?
B7_1 B3_1 B10_1 C27_1 79.0(2) . . . . ?
C27_1 B2_1 B10_1 C43_1 -59.2(2) . . . . ?
B3_1 B2_1 B10_1 C43_1 89.4(2) . . . . ?
B4_1 B2_1 B10_1 C43_1 46.7(3) . . . . ?
B11_1 B2_1 B10_1 C43_1 -14.2(3) . . . . ?
C27_1 B2_1 B10_1 B3_1 -148.6(2) . . . . ?
B4_1 B2_1 B10_1 B3_1 -42.67(17) . . . . ?
B11_1 B2_1 B10_1 B3_1 -103.55(19) . . . . ?
C27_1 B2_1 B10_1 B5_1 -119.1(2) . . . . ?
B3_1 B2_1 B10_1 B5_1 29.45(18) . . . . ?
B4_1 B2_1 B10_1 B5_1 -13.2(2) . . . . ?
B11_1 B2_1 B10_1 B5_1 -74.1(2) . . . . ?
B3_1 B2_1 B10_1 C27_1 148.6(2) . . . . ?
B4_1 B2_1 B10_1 C27_1 105.9(2) . . . . ?
B11_1 B2_1 B10_1 C27_1 45.04(16) . . . . ?
B3_1 B5_1 B10_1 C43_1 -142.8(2) . . . . ?
B7_1 B5_1 B10_1 C43_1 -99.7(2) . . . . ?
B6_1 B5_1 B10_1 C43_1 -38.16(18) . . . . ?
C43_1 B5_1 B10_1 B3_1 142.8(2) . . . . ?
B7_1 B5_1 B10_1 B3_1 43.17(19) . . . . ?
B6_1 B5_1 B10_1 B3_1 104.7(2) . . . . ?
C43_1 B5_1 B10_1 B2_1 113.0(2) . . . . ?
B3_1 B5_1 B10_1 B2_1 -29.85(18) . . . . ?
B7_1 B5_1 B10_1 B2_1 13.3(3) . . . . ?
B6_1 B5_1 B10_1 B2_1 74.8(2) . . . . ?
C43_1 B5_1 B10_1 C27_1 57.5(2) . . . . ?
B3_1 B5_1 B10_1 C27_1 -85.3(2) . . . . ?
B7_1 B5_1 B10_1 C27_1 -42.2(3) . . . . ?
B6_1 B5_1 B10_1 C27_1 19.3(3) . . . . ?
B6_1 B8_1 B11_1 C27_1 0.9(3) . . . . ?
B4_1 B8_1 B11_1 C27_1 98.4(2) . . . . ?
B7_1 B8_1 B11_1 C27_1 65.3(3) . . . . ?
B9_1 B8_1 B11_1 C27_1 -32.2(2) . . . . ?
B6_1 B8_1 B11_1 B4_1 -97.5(2) . . . . ?
B7_1 B8_1 B11_1 B4_1 -33.2(2) . . . . ?
B9_1 B8_1 B11_1 B4_1 -130.61(19) . . . . ?
B6_1 B8_1 B11_1 B2_1 -59.3(3) . . . . ?
B4_1 B8_1 B11_1 B2_1 38.22(19) . . . . ?
B7_1 B8_1 B11_1 B2_1 5.1(3) . . . . ?
B9_1 B8_1 B11_1 B2_1 -92.4(2) . . . . ?
B6_1 B8_1 B11_1 B9_1 33.1(2) . . . . ?
B4_1 B8_1 B11_1 B9_1 130.61(19) . . . . ?
B7_1 B8_1 B11_1 B9_1 97.5(2) . . . . ?
B7_1 B4_1 B11_1 C27_1 -77.5(2) . . . . ?
B8_1 B4_1 B11_1 C27_1 -111.6(2) . . . . ?
B3_1 B4_1 B11_1 C27_1 -12.7(3) . . . . ?
B2_1 B4_1 B11_1 C27_1 25.44(18) . . . . ?
B7_1 B4_1 B11_1 B8_1 34.17(19) . . . . ?
B3_1 B4_1 B11_1 B8_1 98.9(2) . . . . ?
B2_1 B4_1 B11_1 B8_1 137.1(2) . . . . ?
B7_1 B4_1 B11_1 B2_1 -102.9(2) . . . . ?
B8_1 B4_1 B11_1 B2_1 -137.1(2) . . . . ?
B3_1 B4_1 B11_1 B2_1 -38.15(18) . . . . ?
B7_1 B4_1 B11_1 B9_1 -8.9(2) . . . . ?
B8_1 B4_1 B11_1 B9_1 -43.11(17) . . . . ?
B3_1 B4_1 B11_1 B9_1 55.8(2) . . . . ?
B2_1 B4_1 B11_1 B9_1 93.96(19) . . . . ?
B3_1 B2_1 B11_1 C27_1 -112.5(2) . . . . ?
B4_1 B2_1 B11_1 C27_1 -150.9(2) . . . . ?
B10_1 B2_1 B11_1 C27_1 -50.44(17) . . . . ?
C27_1 B2_1 B11_1 B8_1 112.4(2) . . . . ?
B3_1 B2_1 B11_1 B8_1 -0.1(3) . . . . ?
B4_1 B2_1 B11_1 B8_1 -38.46(19) . . . . ?
B10_1 B2_1 B11_1 B8_1 62.0(2) . . . . ?
C27_1 B2_1 B11_1 B4_1 150.9(2) . . . . ?
B3_1 B2_1 B11_1 B4_1 38.38(19) . . . . ?
B10_1 B2_1 B11_1 B4_1 100.4(2) . . . . ?
C27_1 B2_1 B11_1 B9_1 50.06(17) . . . . ?
B3_1 B2_1 B11_1 B9_1 -62.4(2) . . . . ?
B4_1 B2_1 B11_1 B9_1 -100.8(2) . . . . ?
B10_1 B2_1 B11_1 B9_1 -0.4(2) . . . . ?
C43_1 B9_1 B11_1 C27_1 59.3(2) . . . . ?
B8_1 B9_1 B11_1 C27_1 148.8(2) . . . . ?
B6_1 B9_1 B11_1 C27_1 119.4(2) . . . . ?
C43_1 B9_1 B11_1 B8_1 -89.5(2) . . . . ?
B6_1 B9_1 B11_1 B8_1 -29.42(17) . . . . ?
C27_1 B9_1 B11_1 B8_1 -148.8(2) . . . . ?
C43_1 B9_1 B11_1 B4_1 -46.5(3) . . . . ?
B8_1 B9_1 B11_1 B4_1 43.03(17) . . . . ?
B6_1 B9_1 B11_1 B4_1 13.6(2) . . . . ?
C27_1 B9_1 B11_1 B4_1 -105.8(2) . . . . ?
C43_1 B9_1 B11_1 B2_1 14.9(3) . . . . ?
B8_1 B9_1 B11_1 B2_1 104.5(2) . . . . ?
B6_1 B9_1 B11_1 B2_1 75.0(2) . . . . ?
C27_1 B9_1 B11_1 B2_1 -44.37(16) . . . . ?
C7_1 N5_1 C12_1 C13_1 61.9(3) . . . . ?
Ca1_1 N5_1 C12_1 C13_1 -108.0(2) . . . . ?
C7_1 N5_1 C12_1 C17_1 -130.6(2) . . . . ?
Ca1_1 N5_1 C12_1 C17_1 59.6(2) . . . . ?
C17_1 C12_1 C13_1 C14_1 -1.5(3) . . . . ?
N5_1 C12_1 C13_1 C14_1 166.0(2) . . . . ?
C17_1 C12_1 C13_1 C28_1 -179.1(2) . . . . ?
N5_1 C12_1 C13_1 C28_1 -11.6(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.8(4) . . . . ?
C28_1 C13_1 C14_1 C15_1 178.5(2) . . . . ?
C13_1 C14_1 C15_1 C16_1 1.0(4) . . . . ?
C13_1 C14_1 C15_1 C29_1 -177.7(3) . . . . ?
C14_1 C15_1 C16_1 C17_1 -2.2(4) . . . . ?
C29_1 C15_1 C16_1 C17_1 176.5(3) . . . . ?
C15_1 C16_1 C17_1 C12_1 1.5(4) . . . . ?
C15_1 C16_1 C17_1 C30_1 -179.1(3) . . . . ?
C13_1 C12_1 C17_1 C16_1 0.4(4) . . . . ?
N5_1 C12_1 C17_1 C16_1 -167.2(2) . . . . ?
C13_1 C12_1 C17_1 C30_1 -179.0(2) . . . . ?
N5_1 C12_1 C17_1 C30_1 13.4(3) . . . . ?
C5_1 N1_1 C20_1 C21_1 89.8(3) . . . . ?
Ca1_1 N1_1 C20_1 C21_1 -94.4(2) . . . . ?
C5_1 N1_1 C20_1 C25_1 -94.7(2) . . . . ?
Ca1_1 N1_1 C20_1 C25_1 81.0(2) . . . . ?
C25_1 C20_1 C21_1 C22_1 2.6(3) . . . . ?
N1_1 C20_1 C21_1 C22_1 178.0(2) . . . . ?
C25_1 C20_1 C21_1 C31_1 -178.1(2) . . . . ?
N1_1 C20_1 C21_1 C31_1 -2.7(3) . . . . ?
C20_1 C21_1 C22_1 C23_1 -1.3(4) . . . . ?
C31_1 C21_1 C22_1 C23_1 179.4(2) . . . . ?
C21_1 C22_1 C23_1 C24_1 -0.7(4) . . . . ?
C21_1 C22_1 C23_1 C32_1 177.5(2) . . . . ?
C22_1 C23_1 C24_1 C25_1 1.3(4) . . . . ?
C32_1 C23_1 C24_1 C25_1 -176.9(2) . . . . ?
C23_1 C24_1 C25_1 C20_1 0.0(4) . . . . ?
C23_1 C24_1 C25_1 C33_1 178.4(2) . . . . ?
C21_1 C20_1 C25_1 C24_1 -2.0(3) . . . . ?
N1_1 C20_1 C25_1 C24_1 -177.5(2) . . . . ?
C21_1 C20_1 C25_1 C33_1 179.6(2) . . . . ?
N1_1 C20_1 C25_1 C33_1 4.1(3) . . . . ?
C7_1 B1_1 C27_1 B2_1 -150.3(3) . . . . ?
C6_1 B1_1 C27_1 B2_1 43.8(4) . . . . ?
C7_1 B1_1 C27_1 B11_1 -46.0(4) . . . . ?
C6_1 B1_1 C27_1 B11_1 148.1(3) . . . . ?
C7_1 B1_1 C27_1 B10_1 129.1(2) . . . . ?
C6_1 B1_1 C27_1 B10_1 -36.9(4) . . . . ?
C7_1 B1_1 C27_1 B9_1 31.2(3) . . . . ?
C6_1 B1_1 C27_1 B9_1 -134.8(2) . . . . ?
B3_1 B2_1 C27_1 B1_1 -136.2(3) . . . . ?
B4_1 B2_1 C27_1 B1_1 157.6(3) . . . . ?
B11_1 B2_1 C27_1 B1_1 131.1(3) . . . . ?
B10_1 B2_1 C27_1 B1_1 -105.4(3) . . . . ?
B3_1 B2_1 C27_1 B11_1 92.7(2) . . . . ?
B4_1 B2_1 C27_1 B11_1 26.52(19) . . . . ?
B10_1 B2_1 C27_1 B11_1 123.45(18) . . . . ?
B3_1 B2_1 C27_1 B10_1 -30.79(19) . . . . ?
B4_1 B2_1 C27_1 B10_1 -96.9(2) . . . . ?
B11_1 B2_1 C27_1 B10_1 -123.45(18) . . . . ?
B3_1 B2_1 C27_1 B9_1 42.4(2) . . . . ?
B4_1 B2_1 C27_1 B9_1 -23.7(2) . . . . ?
B11_1 B2_1 C27_1 B9_1 -50.22(17) . . . . ?
B10_1 B2_1 C27_1 B9_1 73.24(17) . . . . ?
B8_1 B11_1 C27_1 B1_1 133.2(3) . . . . ?
B4_1 B11_1 C27_1 B1_1 -160.4(3) . . . . ?
B2_1 B11_1 C27_1 B1_1 -133.7(3) . . . . ?
B9_1 B11_1 C27_1 B1_1 102.4(3) . . . . ?
B8_1 B11_1 C27_1 B2_1 -93.1(2) . . . . ?
B4_1 B11_1 C27_1 B2_1 -26.68(19) . . . . ?
B9_1 B11_1 C27_1 B2_1 -123.88(18) . . . . ?
B8_1 B11_1 C27_1 B10_1 -42.3(3) . . . . ?
B4_1 B11_1 C27_1 B10_1 24.1(2) . . . . ?
B2_1 B11_1 C27_1 B10_1 50.82(17) . . . . ?
B9_1 B11_1 C27_1 B10_1 -73.06(17) . . . . ?
B8_1 B11_1 C27_1 B9_1 30.7(2) . . . . ?
B4_1 B11_1 C27_1 B9_1 97.2(2) . . . . ?
B2_1 B11_1 C27_1 B9_1 123.88(18) . . . . ?
C43_1 B10_1 C27_1 B1_1 -98.8(2) . . . . ?
B3_1 B10_1 C27_1 B1_1 157.4(2) . . . . ?
B2_1 B10_1 C27_1 B1_1 130.2(2) . . . . ?
B5_1 B10_1 C27_1 B1_1 -143.0(2) . . . . ?
C43_1 B10_1 C27_1 B2_1 131.0(2) . . . . ?
B3_1 B10_1 C27_1 B2_1 27.19(17) . . . . ?
B5_1 B10_1 C27_1 B2_1 86.9(2) . . . . ?
C43_1 B10_1 C27_1 B11_1 77.5(2) . . . . ?
B3_1 B10_1 C27_1 B11_1 -26.4(2) . . . . ?
B2_1 B10_1 C27_1 B11_1 -53.55(18) . . . . ?
B5_1 B10_1 C27_1 B11_1 33.3(3) . . . . ?
C43_1 B10_1 C27_1 B9_1 18.66(16) . . . . ?
B3_1 B10_1 C27_1 B9_1 -85.15(18) . . . . ?
B2_1 B10_1 C27_1 B9_1 -112.35(18) . . . . ?
B5_1 B10_1 C27_1 B9_1 -25.5(2) . . . . ?
C43_1 B9_1 C27_1 B1_1 101.1(2) . . . . ?
B8_1 B9_1 C27_1 B1_1 -154.8(2) . . . . ?
B11_1 B9_1 C27_1 B1_1 -127.9(2) . . . . ?
B6_1 B9_1 C27_1 B1_1 145.1(2) . . . . ?
C43_1 B9_1 C27_1 B2_1 -77.9(2) . . . . ?
B8_1 B9_1 C27_1 B2_1 26.2(2) . . . . ?
B11_1 B9_1 C27_1 B2_1 53.19(18) . . . . ?
B6_1 B9_1 C27_1 B2_1 -33.9(3) . . . . ?
C43_1 B9_1 C27_1 B11_1 -131.1(2) . . . . ?
B8_1 B9_1 C27_1 B11_1 -26.99(18) . . . . ?
B6_1 B9_1 C27_1 B11_1 -87.1(2) . . . . ?
C43_1 B9_1 C27_1 B10_1 -18.64(17) . . . . ?
B8_1 B9_1 C27_1 B10_1 85.46(18) . . . . ?
B11_1 B9_1 C27_1 B10_1 112.45(18) . . . . ?
B6_1 B9_1 C27_1 B10_1 25.4(2) . . . . ?
C6_1 N7_1 C34_1 C39_1 -77.9(3) . . . . ?
Si1_1 N7_1 C34_1 C39_1 90.9(2) . . . . ?
C6_1 N7_1 C34_1 C35_1 111.0(2) . . . . ?
Si1_1 N7_1 C34_1 C35_1 -80.1(2) . . . . ?
C39_1 C34_1 C35_1 C36_1 1.2(3) . . . . ?
N7_1 C34_1 C35_1 C36_1 172.1(2) . . . . ?
C39_1 C34_1 C35_1 C44_1 -177.6(2) . . . . ?
N7_1 C34_1 C35_1 C44_1 -6.7(3) . . . . ?
C34_1 C35_1 C36_1 C37_1 -1.0(4) . . . . ?
C44_1 C35_1 C36_1 C37_1 177.8(2) . . . . ?
C35_1 C36_1 C37_1 C38_1 0.3(4) . . . . ?
C35_1 C36_1 C37_1 C45_1 -179.9(2) . . . . ?
C36_1 C37_1 C38_1 C39_1 0.1(4) . . . . ?
C45_1 C37_1 C38_1 C39_1 -179.6(2) . . . . ?
C37_1 C38_1 C39_1 C34_1 0.1(4) . . . . ?
C37_1 C38_1 C39_1 C46_1 -179.1(2) . . . . ?
C35_1 C34_1 C39_1 C38_1 -0.8(3) . . . . ?
N7_1 C34_1 C39_1 C38_1 -171.6(2) . . . . ?
C35_1 C34_1 C39_1 C46_1 178.5(2) . . . . ?
N7_1 C34_1 C39_1 C46_1 7.6(3) . . . . ?
B3_1 B5_1 C43_1 B6_1 -100.9(2) . . . . ?
B7_1 B5_1 C43_1 B6_1 -36.38(19) . . . . ?
B10_1 B5_1 C43_1 B6_1 -134.3(2) . . . . ?
B3_1 B5_1 C43_1 B10_1 33.34(18) . . . . ?
B7_1 B5_1 C43_1 B10_1 97.9(2) . . . . ?
B6_1 B5_1 C43_1 B10_1 134.3(2) . . . . ?
B3_1 B5_1 C43_1 B9_1 -53.4(2) . . . . ?
B7_1 B5_1 C43_1 B9_1 11.2(3) . . . . ?
B6_1 B5_1 C43_1 B9_1 47.6(2) . . . . ?
B10_1 B5_1 C43_1 B9_1 -86.7(2) . . . . ?
B3_1 B5_1 C43_1 Si2_1 145.91(17) . . . . ?
B7_1 B5_1 C43_1 Si2_1 -149.52(17) . . . . ?
B6_1 B5_1 C43_1 Si2_1 -113.1(2) . . . . ?
B10_1 B5_1 C43_1 Si2_1 112.6(2) . . . . ?
B7_1 B6_1 C43_1 B5_1 36.44(19) . . . . ?
B8_1 B6_1 C43_1 B5_1 100.7(2) . . . . ?
B9_1 B6_1 C43_1 B5_1 133.8(2) . . . . ?
B7_1 B6_1 C43_1 B10_1 -10.8(3) . . . . ?
B8_1 B6_1 C43_1 B10_1 53.4(3) . . . . ?
B5_1 B6_1 C43_1 B10_1 -47.3(2) . . . . ?
B9_1 B6_1 C43_1 B10_1 86.5(2) . . . . ?
B7_1 B6_1 C43_1 B9_1 -97.4(2) . . . . ?
B8_1 B6_1 C43_1 B9_1 -33.1(2) . . . . ?
B5_1 B6_1 C43_1 B9_1 -133.8(2) . . . . ?
B7_1 B6_1 C43_1 Si2_1 151.15(18) . . . . ?
B8_1 B6_1 C43_1 Si2_1 -144.62(18) . . . . ?
B5_1 B6_1 C43_1 Si2_1 114.7(2) . . . . ?
B9_1 B6_1 C43_1 Si2_1 -111.5(2) . . . . ?
B3_1 B10_1 C43_1 B5_1 -31.56(18) . . . . ?
B2_1 B10_1 C43_1 B5_1 -92.8(2) . . . . ?
C27_1 B10_1 C43_1 B5_1 -135.33(19) . . . . ?
B3_1 B10_1 C43_1 B6_1 14.1(3) . . . . ?
B2_1 B10_1 C43_1 B6_1 -47.2(3) . . . . ?
B5_1 B10_1 C43_1 B6_1 45.6(2) . . . . ?
C27_1 B10_1 C43_1 B6_1 -89.7(2) . . . . ?
B3_1 B10_1 C43_1 B9_1 82.8(2) . . . . ?
B2_1 B10_1 C43_1 B9_1 21.5(3) . . . . ?
B5_1 B10_1 C43_1 B9_1 114.4(2) . . . . ?
C27_1 B10_1 C43_1 B9_1 -20.98(18) . . . . ?
B3_1 B10_1 C43_1 Si2_1 -148.29(17) . . . . ?
B2_1 B10_1 C43_1 Si2_1 150.43(18) . . . . ?
B5_1 B10_1 C43_1 Si2_1 -116.7(2) . . . . ?
C27_1 B10_1 C43_1 Si2_1 107.94(17) . . . . ?
B8_1 B9_1 C43_1 B5_1 -14.4(3) . . . . ?
B11_1 B9_1 C43_1 B5_1 46.9(3) . . . . ?
B6_1 B9_1 C43_1 B5_1 -46.0(2) . . . . ?
C27_1 B9_1 C43_1 B5_1 89.7(2) . . . . ?
B8_1 B9_1 C43_1 B6_1 31.55(18) . . . . ?
B11_1 B9_1 C43_1 B6_1 92.8(2) . . . . ?
C27_1 B9_1 C43_1 B6_1 135.70(19) . . . . ?
B8_1 B9_1 C43_1 B10_1 -83.2(2) . . . . ?
B11_1 B9_1 C43_1 B10_1 -21.9(3) . . . . ?
B6_1 B9_1 C43_1 B10_1 -114.7(2) . . . . ?
C27_1 B9_1 C43_1 B10_1 20.98(18) . . . . ?
B8_1 B9_1 C43_1 Si2_1 147.18(16) . . . . ?
B11_1 B9_1 C43_1 Si2_1 -151.56(17) . . . . ?
B6_1 B9_1 C43_1 Si2_1 115.6(2) . . . . ?
C27_1 B9_1 C43_1 Si2_1 -108.67(17) . . . . ?
C48_1 Si2_1 C43_1 B5_1 -134.9(2) . . . . ?
C47_1 Si2_1 C43_1 B5_1 -15.6(2) . . . . ?
C49_1 Si2_1 C43_1 B5_1 104.5(2) . . . . ?
C48_1 Si2_1 C43_1 B6_1 146.2(2) . . . . ?
C47_1 Si2_1 C43_1 B6_1 -94.4(2) . . . . ?
C49_1 Si2_1 C43_1 B6_1 25.6(2) . . . . ?
C48_1 Si2_1 C43_1 B10_1 -52.6(2) . . . . ?
C47_1 Si2_1 C43_1 B10_1 66.7(2) . . . . ?
C49_1 Si2_1 C43_1 B10_1 -173.25(19) . . . . ?
C48_1 Si2_1 C43_1 B9_1 65.1(2) . . . . ?
C47_1 Si2_1 C43_1 B9_1 -175.56(19) . . . . ?
C49_1 Si2_1 C43_1 B9_1 -55.5(2) . . . . ?
C4_4 O1_4 C1_4 C2_4 -29(2) . . . . ?
Ca1_1 O1_4 C1_4 C2_4 147.5(19) . . . . ?
O1_4 C1_4 C2_4 C3_4 40.3(18) . . . . ?
C1_4 C2_4 C3_4 C4_4 -36.9(17) . . . . ?
C1_4 O1_4 C4_4 C3_4 5(3) . . . . ?
Ca1_1 O1_4 C4_4 C3_4 -171(2) . . . . ?
C2_4 C3_4 C4_4 O1_4 20(2) . . . . ?



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

data_3b
_database_code_depnum_ccdc_archive 'CCDC 2504506'
loop_
_audit_author_name
_audit_author_address
'Qing Ye'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-08-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C47 H79 B11 N4 Si2'
_chemical_formula_sum            'C47 H79 B11 N4 Si2'
_chemical_formula_weight         875.23
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1104(2)
_cell_length_b                   12.03240(10)
_cell_length_c                   27.5466(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.3110(10)
_cell_angle_gamma                90
_cell_volume                     5324.71(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.0640
_cell_measurement_theta_min      2.7220
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -1 0.0532
-1 1 1 0.0624
-1 -1 0 0.0508
-1 0 0 0.0514
1 0 0 0.0450
-1 1 0 0.0572
-1 -1 -1 0.0481
1 1 1 0.0526
1 -1 1 0.0584
1 0 1 0.0422
-1 0 -1 0.0468
-1 1 -1 0.0578
0 -1 -1 0.0505
0 1 1 0.0513
0 0 -1 0.0294
0 0 1 0.0551
0 -1 1 0.0603
0 1 -1 0.0496
-1 -1 1 0.0597
1 1 -1 0.0506
1 0 -1 0.0433
-1 0 1 0.0663

_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51877
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.127
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -92.00 -31.00   0.50    0.82    --  -76.40 112.00   0.00  122
  2  ω     42.00  92.00   0.50    0.82    --   84.75 -95.00 -90.00  100
  3  ω   -128.00 -93.00   0.50    0.82    --  -79.50 -51.00 -97.64   70
  4  ω   -107.00 -72.00   0.50    0.82    --  -58.00 -50.00 -53.06   70
  5  ω   -115.00 -80.00   0.50    0.82    --  -66.00 -48.00  65.87   70
  6  ω   -117.00 -85.00   0.50    0.82    --  -70.00 -58.00 -61.06   64
  7  ω   -119.00 -84.00   0.50    0.82    --  -70.00 -49.00 161.65   70
  8  ω   -129.00 -93.00   0.50    0.82    --  -79.50 -47.00  43.78   72
  9  ω   -116.00 -79.00   0.50    0.82    --  -66.00 -46.00-138.05   74
 10  ω    -32.00  -5.00   0.50    0.82    --  -14.00 112.00   2.78   54
 11  ω    -92.00 -31.00   0.50    0.82    --  -76.40 112.00 120.00  122
 12  ω   -128.00 -93.00   0.50    0.82    --  -79.50 -49.00   8.15   70
 13  ω     34.00  85.00   0.50    0.82    --   77.02 -95.00  90.00  102
 14  ω   -126.00 -92.00   0.50    0.82    --  -79.50-122.00 -38.71   68
 15  ω     16.00  66.00   0.50    0.82    --   58.86 -95.00 -30.00  100
 16  ω   -130.00 -92.00   0.50    0.82    --  -79.50 -42.00 123.43   76
 17  ω    -94.00 -59.00   0.50    0.82    --  -46.00 -51.00 111.80   70
 18  ω    -54.00 -26.00   0.50    0.82    --  -14.00 -57.00 -36.02   56
 19  ω     42.00  92.00   0.50    0.82    --   84.75 -95.00-180.00  100
 20  ω     49.00 135.00   0.50    0.82    --   84.75  15.00 -90.00  172
 21  ω    -91.00 -56.00   0.50    0.82    --  -42.00 -49.00 165.76   70
 22  ω     42.00  92.00   0.50    0.82    --   84.75 -95.00 -60.00  100
 23  ω     42.00  92.00   0.50    0.82    --   84.75 -95.00-150.00  100
 24  ω   -126.00 -92.00   0.50    0.82    --  -79.50-123.00  22.18   68
 25  ω   -128.00 -93.00   0.50    0.82    --  -79.50 -51.00 109.11   70
 26  ω   -125.00 -90.00   0.50    0.82    --  -78.00 -57.00  -6.27   70
 27  ω     42.00  92.00   0.50    0.82    --   84.75 -95.00-120.00  100
 28  ω   -120.00 -86.00   0.50    0.82    --  -74.00 -59.00 -66.88   68
 29  ω    -91.00 -56.00   0.50    0.82    --  -42.00 -49.00-121.06   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0371043000
_diffrn_orient_matrix_UB_12      0.0061218000
_diffrn_orient_matrix_UB_13      -0.0531390000
_diffrn_orient_matrix_UB_21      0.0883293000
_diffrn_orient_matrix_UB_22      0.0083370000
_diffrn_orient_matrix_UB_23      -0.0175635000
_diffrn_orient_matrix_UB_31      0.0039345000
_diffrn_orient_matrix_UB_32      -0.1276179000
_diffrn_orient_matrix_UB_33      -0.0037319000
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8605
_reflns_number_total             10588
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_collection       
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0485P)²+2.4140P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          
;
 Some reflections were removed from refinement as outliers.
;
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C26(H26), C28(H28), C32(H32), C34(H34), C36(H36), C38(H38)
1.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22),
 C23(H23)
1.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
1.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3A), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8A), B9(H9A),
 B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.96712(3) 0.76644(4) 0.70686(2) 0.03074(11) Uani 1 1 d . . . . .
N1 N 0.72335(8) 0.63766(11) 0.58651(5) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.89237(9) 0.63780(13) 0.60707(5) 0.0232(3) Uani 1 1 d . . . . .
B1 B 0.98724(12) 0.46334(16) 0.57268(7) 0.0279(4) Uani 1 1 d . . . . .
H1 H 0.994313 0.396246 0.545116 0.034 Uiso 1 1 calc R U . . .
Si2 Si 0.67698(3) 0.56280(4) 0.53580(2) 0.02516(10) Uani 1 1 d . . . . .
N2 N 0.81809(8) 0.86988(11) 0.52526(5) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.96822(10) 0.65996(13) 0.65454(6) 0.0255(3) Uani 1 1 d . . . . .
B2 B 1.04825(11) 0.58714(16) 0.57378(7) 0.0268(4) Uani 1 1 d . . . . .
H2 H 1.095562 0.602550 0.546766 0.032 Uiso 1 1 calc R U . . .
N3 N 0.74328(8) 0.88176(11) 0.64163(5) 0.0240(3) Uani 1 1 d . . . . .
C3 C 0.74939(9) 0.77870(13) 0.63226(5) 0.0224(3) Uani 1 1 d . . . . .
B3 B 1.06417(12) 0.48622(16) 0.62108(7) 0.0296(4) Uani 1 1 d . . . . .
H3A H 1.121954 0.434306 0.625450 0.036 Uiso 1 1 calc R U . . .
N4 N 0.62588(8) 0.66805(11) 0.65224(5) 0.0259(3) Uani 1 1 d . . . . .
C4 C 0.68664(9) 0.68687(12) 0.62671(5) 0.0229(3) Uani 1 1 d . . . . .
B4 B 0.96454(12) 0.43301(16) 0.63382(7) 0.0299(4) Uani 1 1 d . . . . .
H4 H 0.956425 0.345885 0.646967 0.036 Uiso 1 1 calc R U . . .
C5 C 0.81749(9) 0.79534(13) 0.55138(6) 0.0237(3) Uani 1 1 d . . . . .
B5 B 1.01256(12) 0.53611(16) 0.67175(7) 0.0291(4) Uani 1 1 d . . . . .
H5 H 1.036275 0.517247 0.710132 0.035 Uiso 1 1 calc R U . . .
C6 C 0.82005(9) 0.96766(13) 0.49707(6) 0.0250(3) Uani 1 1 d . . . . .
B6 B 0.88897(12) 0.49851(15) 0.59350(7) 0.0266(4) Uani 1 1 d . . . . .
H6 H 0.830814 0.454238 0.579605 0.032 Uiso 1 1 calc R U . . .
C7 C 0.78235(10) 0.96548(13) 0.44954(6) 0.0269(3) Uani 1 1 d . . . . .
B7 B 1.06443(11) 0.62989(16) 0.63501(7) 0.0280(4) Uani 1 1 d . . . . .
H7 H 1.123023 0.673519 0.648642 0.034 Uiso 1 1 calc R U . . .
C8 C 0.78672(10) 1.06340(14) 0.42292(6) 0.0316(4) Uani 1 1 d . . . . .
H8 H 0.763128 1.065839 0.390274 0.038 Uiso 1 1 calc R U . . .
B8 B 0.98666(11) 0.69723(15) 0.59629(6) 0.0247(4) Uani 1 1 d . . . . .
H8A H 0.992263 0.786106 0.584905 0.030 Uiso 1 1 calc R U . . .
C9 C 0.82489(11) 1.15718(15) 0.44325(7) 0.0346(4) Uani 1 1 d . . . . .
H9 H 0.827130 1.223022 0.424365 0.041 Uiso 1 1 calc R U . . .
B9 B 0.90397(12) 0.54540(16) 0.65463(7) 0.0273(4) Uani 1 1 d . . . . .
H9A H 0.855407 0.534718 0.681296 0.033 Uiso 1 1 calc R U . . .
C10 C 0.85987(10) 1.15654(14) 0.49069(7) 0.0329(4) Uani 1 1 d . . . . .
H10 H 0.885102 1.222262 0.503997 0.039 Uiso 1 1 calc R U . . .
B10 B 0.94042(11) 0.59414(15) 0.55713(6) 0.0249(4) Uani 1 1 d . . . . .
H10A H 0.916498 0.614331 0.518920 0.030 Uiso 1 1 calc R U . . .
C11 C 0.85867(10) 1.06119(13) 0.51924(6) 0.0278(3) Uani 1 1 d . . . . .
B11 B 0.80501(11) 0.70787(14) 0.59522(6) 0.0225(3) Uani 1 1 d . . . . .
C12 C 0.93873(11) 0.90624(15) 0.68308(6) 0.0351(4) Uani 1 1 d . . . . .
H12A H 0.939159 0.959117 0.710154 0.053 Uiso 1 1 calc R U . . .
H12B H 0.882954 0.903770 0.666255 0.053 Uiso 1 1 calc R U . . .
H12C H 0.979037 0.929881 0.660224 0.053 Uiso 1 1 calc R U . . .
C13 C 0.66998(9) 0.93349(13) 0.65804(6) 0.0256(3) Uani 1 1 d . . . . .
C14 C 0.62369(10) 1.00092(13) 0.62416(6) 0.0268(3) Uani 1 1 d . . . . .
C15 C 0.55652(10) 1.06038(14) 0.63976(7) 0.0333(4) Uani 1 1 d . . . . .
H15 H 0.524021 1.104937 0.617085 0.040 Uiso 1 1 calc R U . . .
C16 C 0.53611(11) 1.05592(15) 0.68765(7) 0.0350(4) Uani 1 1 d . . . . .
H16 H 0.489882 1.096709 0.697666 0.042 Uiso 1 1 calc R U . . .
C17 C 0.58346(11) 0.99175(16) 0.72070(7) 0.0371(4) Uani 1 1 d . . . . .
H17 H 0.569894 0.989658 0.753662 0.045 Uiso 1 1 calc R U . . .
C18 C 0.65092(11) 0.92982(15) 0.70668(6) 0.0340(4) Uani 1 1 d . . . . .
C19 C 0.56711(10) 0.58071(13) 0.64504(6) 0.0273(3) Uani 1 1 d . . . . .
C20 C 0.48456(10) 0.61147(14) 0.63101(6) 0.0291(4) Uani 1 1 d . . . . .
C21 C 0.42506(11) 0.52826(16) 0.62377(6) 0.0355(4) Uani 1 1 d . . . . .
H21 H 0.369555 0.547350 0.612834 0.043 Uiso 1 1 calc R U . . .
C22 C 0.44561(12) 0.41834(16) 0.63227(7) 0.0391(4) Uani 1 1 d . . . . .
H22 H 0.404743 0.362145 0.626123 0.047 Uiso 1 1 calc R U . . .
C23 C 0.52548(12) 0.38959(15) 0.64971(7) 0.0371(4) Uani 1 1 d . . . . .
H23 H 0.537990 0.313953 0.656941 0.045 Uiso 1 1 calc R U . . .
C24 C 0.58805(11) 0.46933(14) 0.65690(6) 0.0318(4) Uani 1 1 d . . . . .
C25 C 0.65707(11) 0.41332(14) 0.54750(6) 0.0341(4) Uani 1 1 d . . . . .
H25A H 0.610291 0.406343 0.568077 0.051 Uiso 1 1 calc R U . . .
H25B H 0.706872 0.379769 0.564086 0.051 Uiso 1 1 calc R U . . .
H25C H 0.643537 0.375061 0.516506 0.051 Uiso 1 1 calc R U . . .
C26 C 0.73954(10) 0.86280(14) 0.42784(6) 0.0292(3) Uani 1 1 d . . . . .
H26 H 0.722541 0.816091 0.455440 0.035 Uiso 1 1 calc R U . . .
C27 C 0.66092(12) 0.89165(16) 0.39612(8) 0.0434(5) Uani 1 1 d . . . . .
H27A H 0.625402 0.939942 0.414346 0.065 Uiso 1 1 calc R U . . .
H27B H 0.630698 0.823279 0.386852 0.065 Uiso 1 1 calc R U . . .
H27C H 0.676105 0.930301 0.366746 0.065 Uiso 1 1 calc R U . . .
C28 C 0.89797(10) 1.06180(14) 0.57106(6) 0.0305(4) Uani 1 1 d . . . . .
H28 H 0.889898 0.986469 0.585294 0.037 Uiso 1 1 calc R U . . .
C29 C 0.99139(11) 1.08328(18) 0.57157(7) 0.0452(5) Uani 1 1 d . . . . .
H29A H 1.015736 1.083431 0.605256 0.068 Uiso 1 1 calc R U . . .
H29B H 1.000995 1.155531 0.556553 0.068 Uiso 1 1 calc R U . . .
H29C H 1.017415 1.024677 0.553220 0.068 Uiso 1 1 calc R U . . .
C30 C 0.89907(12) 0.71111(17) 0.75259(6) 0.0417(5) Uani 1 1 d . . . . .
H30A H 0.897093 0.764209 0.779456 0.063 Uiso 1 1 calc R U . . .
H30B H 0.921381 0.640103 0.765169 0.063 Uiso 1 1 calc R U . . .
H30C H 0.842794 0.699775 0.737317 0.063 Uiso 1 1 calc R U . . .
C31 C 1.07505(12) 0.77538(18) 0.73627(7) 0.0462(5) Uani 1 1 d . . . . .
H31A H 1.075178 0.822146 0.765405 0.069 Uiso 1 1 calc R U . . .
H31B H 1.111888 0.807957 0.713368 0.069 Uiso 1 1 calc R U . . .
H31C H 1.094774 0.700719 0.745499 0.069 Uiso 1 1 calc R U . . .
C32 C 0.64560(11) 1.00613(14) 0.57146(6) 0.0302(4) Uani 1 1 d . . . . .
H32 H 0.707102 0.994894 0.571457 0.036 Uiso 1 1 calc R U . . .
C33 C 0.60391(12) 0.91094(15) 0.54237(7) 0.0376(4) Uani 1 1 d . . . . .
H33A H 0.543325 0.919791 0.541244 0.056 Uiso 1 1 calc R U . . .
H33B H 0.619692 0.840073 0.557983 0.056 Uiso 1 1 calc R U . . .
H33C H 0.621910 0.911776 0.509168 0.056 Uiso 1 1 calc R U . . .
C34 C 0.70276(13) 0.8630(2) 0.74452(7) 0.0538(6) Uani 1 1 d . . . . .
H34 H 0.745481 0.821395 0.727258 0.065 Uiso 1 1 calc R U . . .
C35 C 0.65082(17) 0.7782(2) 0.76957(8) 0.0628(7) Uani 1 1 d . . . . .
H35A H 0.609476 0.816794 0.787770 0.094 Uiso 1 1 calc R U . . .
H35B H 0.687110 0.733476 0.792037 0.094 Uiso 1 1 calc R U . . .
H35C H 0.622336 0.729675 0.745083 0.094 Uiso 1 1 calc R U . . .
C36 C 0.46000(10) 0.73334(15) 0.62679(6) 0.0330(4) Uani 1 1 d . . . . .
H36 H 0.511476 0.776782 0.621539 0.040 Uiso 1 1 calc R U . . .
C37 C 0.42828(16) 0.77212(18) 0.67455(8) 0.0568(6) Uani 1 1 d . . . . .
H37A H 0.470998 0.758681 0.701141 0.085 Uiso 1 1 calc R U . . .
H37B H 0.377671 0.730928 0.680735 0.085 Uiso 1 1 calc R U . . .
H37C H 0.415732 0.851758 0.672571 0.085 Uiso 1 1 calc R U . . .
C38 C 0.67526(11) 0.43954(14) 0.67778(7) 0.0348(4) Uani 1 1 d . . . . .
H38 H 0.715520 0.479197 0.657947 0.042 Uiso 1 1 calc R U . . .
C39 C 0.68993(13) 0.48095(17) 0.73017(7) 0.0442(5) Uani 1 1 d . . . . .
H39A H 0.746677 0.462094 0.742788 0.066 Uiso 1 1 calc R U . . .
H39B H 0.649945 0.445545 0.750386 0.066 Uiso 1 1 calc R U . . .
H39C H 0.682562 0.561763 0.730934 0.066 Uiso 1 1 calc R U . . .
C40 C 0.57652(10) 0.62770(15) 0.51339(6) 0.0331(4) Uani 1 1 d . . . . .
H40A H 0.539920 0.632606 0.540161 0.050 Uiso 1 1 calc R U . . .
H40B H 0.549819 0.582242 0.487138 0.050 Uiso 1 1 calc R U . . .
H40C H 0.586900 0.702432 0.501067 0.050 Uiso 1 1 calc R U . . .
C41 C 0.74769(10) 0.56785(14) 0.48531(6) 0.0293(3) Uani 1 1 d . . . . .
H41A H 0.793842 0.515733 0.492138 0.044 Uiso 1 1 calc R U . . .
H41B H 0.769748 0.643305 0.482563 0.044 Uiso 1 1 calc R U . . .
H41C H 0.716655 0.547160 0.454681 0.044 Uiso 1 1 calc R U . . .
C42 C 0.79929(12) 0.79361(16) 0.39949(7) 0.0392(4) Uani 1 1 d . . . . .
H42A H 0.847844 0.772690 0.421126 0.059 Uiso 1 1 calc R U . . .
H42B H 0.817450 0.837466 0.372247 0.059 Uiso 1 1 calc R U . . .
H42C H 0.770819 0.726370 0.386951 0.059 Uiso 1 1 calc R U . . .
C43 C 0.85616(12) 1.14690(17) 0.60266(7) 0.0439(5) Uani 1 1 d . . . . .
H43A H 0.882640 1.144729 0.635864 0.066 Uiso 1 1 calc R U . . .
H43B H 0.796921 1.128948 0.603312 0.066 Uiso 1 1 calc R U . . .
H43C H 0.862187 1.221439 0.589030 0.066 Uiso 1 1 calc R U . . .
C44 C 0.62529(13) 1.11679(15) 0.54607(7) 0.0405(4) Uani 1 1 d . . . . .
H44A H 0.648942 1.177828 0.566205 0.061 Uiso 1 1 calc R U . . .
H44B H 0.564765 1.125745 0.541348 0.061 Uiso 1 1 calc R U . . .
H44C H 0.649151 1.117756 0.514383 0.061 Uiso 1 1 calc R U . . .
C45 C 0.74877(14) 0.9401(3) 0.78112(8) 0.0710(8) Uani 1 1 d . . . . .
H45A H 0.783256 0.895864 0.804739 0.106 Uiso 1 1 calc R U . . .
H45B H 0.708397 0.983294 0.798172 0.106 Uiso 1 1 calc R U . . .
H45C H 0.784314 0.990639 0.764031 0.106 Uiso 1 1 calc R U . . .
C46 C 0.39663(14) 0.75874(19) 0.58463(8) 0.0520(5) Uani 1 1 d . . . . .
H46A H 0.387878 0.839222 0.582338 0.078 Uiso 1 1 calc R U . . .
H46B H 0.343845 0.721991 0.590074 0.078 Uiso 1 1 calc R U . . .
H46C H 0.417286 0.731387 0.554267 0.078 Uiso 1 1 calc R U . . .
C47 C 0.69582(14) 0.31549(16) 0.67625(8) 0.0473(5) Uani 1 1 d . . . . .
H47A H 0.661892 0.275194 0.698516 0.071 Uiso 1 1 calc R U . . .
H47B H 0.754926 0.304368 0.686207 0.071 Uiso 1 1 calc R U . . .
H47C H 0.683827 0.287462 0.643065 0.071 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
Si1 C2 1.9296(17) . ?
Si1 C12 1.8501(19) . ?
Si1 C30 1.8545(19) . ?
Si1 C31 1.8654(19) . ?
N1 Si2 1.7788(13) . ?
N1 C4 1.4230(19) . ?
N1 B11 1.567(2) . ?
C1 C2 1.742(2) . ?
C1 B6 1.717(2) . ?
C1 B8 1.725(2) . ?
C1 B9 1.718(2) . ?
C1 B10 1.711(2) . ?
C1 B11 1.652(2) . ?
B1 H1 1.1200 . ?
B1 B2 1.784(3) . ?
B1 B3 1.772(3) . ?
B1 B4 1.788(3) . ?
B1 B6 1.775(3) . ?
B1 B10 1.784(3) . ?
Si2 C25 1.8594(17) . ?
Si2 C40 1.8602(17) . ?
Si2 C41 1.8638(16) . ?
N2 C5 1.1503(19) . ?
N2 C6 1.4113(19) . ?
C2 B5 1.704(2) . ?
C2 B7 1.717(2) . ?
C2 B8 1.713(2) . ?
C2 B9 1.724(2) . ?
B2 H2 1.1200 . ?
B2 B3 1.785(3) . ?
B2 B7 1.764(3) . ?
B2 B8 1.793(3) . ?
B2 B10 1.765(3) . ?
N3 C3 1.272(2) . ?
N3 C13 1.4377(19) . ?
C3 C4 1.498(2) . ?
C3 B11 1.645(2) . ?
B3 H3A 1.1200 . ?
B3 B4 1.787(3) . ?
B3 B5 1.782(3) . ?
B3 B7 1.771(3) . ?
N4 C4 1.2680(19) . ?
N4 C19 1.418(2) . ?
B4 H4 1.1200 . ?
B4 B5 1.763(3) . ?
B4 B6 1.770(3) . ?
B4 B9 1.787(3) . ?
C5 B11 1.626(2) . ?
B5 H5 1.1200 . ?
B5 B7 1.767(3) . ?
B5 B9 1.781(3) . ?
C6 C7 1.401(2) . ?
C6 C11 1.403(2) . ?
B6 H6 1.1200 . ?
B6 B9 1.775(3) . ?
B6 B10 1.772(3) . ?
C7 C8 1.392(2) . ?
C7 C26 1.516(2) . ?
B7 H7 1.1200 . ?
B7 B8 1.779(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(2) . ?
B8 H8A 1.1200 . ?
B8 B10 1.771(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(2) . ?
B9 H9A 1.1200 . ?
C10 H10 0.9500 . ?
C10 C11 1.392(2) . ?
B10 H10A 1.1200 . ?
C11 C28 1.517(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.407(2) . ?
C13 C18 1.398(2) . ?
C14 C15 1.392(2) . ?
C14 C32 1.521(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(2) . ?
C18 C34 1.516(3) . ?
C19 C20 1.406(2) . ?
C19 C24 1.414(2) . ?
C20 C21 1.390(2) . ?
C20 C36 1.521(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(2) . ?
C24 C38 1.520(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.524(2) . ?
C26 C42 1.531(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.526(2) . ?
C28 C43 1.532(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.525(2) . ?
C32 C44 1.528(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.518(3) . ?
C34 C45 1.521(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.520(3) . ?
C36 C46 1.519(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.528(3) . ?
C38 C47 1.530(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
C12 Si1 C2 110.80(7) . . ?
C12 Si1 C30 115.08(9) . . ?
C12 Si1 C31 107.39(9) . . ?
C30 Si1 C2 107.95(8) . . ?
C30 Si1 C31 107.76(9) . . ?
C31 Si1 C2 107.58(8) . . ?
C4 N1 Si2 130.34(10) . . ?
C4 N1 B11 92.86(11) . . ?
B11 N1 Si2 133.75(10) . . ?
B6 C1 C2 108.78(12) . . ?
B6 C1 B8 112.41(12) . . ?
B6 C1 B9 62.24(10) . . ?
B8 C1 C2 59.24(9) . . ?
B9 C1 C2 59.77(10) . . ?
B9 C1 B8 110.67(12) . . ?
B10 C1 C2 108.44(11) . . ?
B10 C1 B6 62.25(10) . . ?
B10 C1 B8 62.05(10) . . ?
B10 C1 B9 112.63(12) . . ?
B11 C1 C2 127.55(12) . . ?
B11 C1 B6 116.26(12) . . ?
B11 C1 B8 120.18(12) . . ?
B11 C1 B9 121.55(12) . . ?
B11 C1 B10 115.34(12) . . ?
B2 B1 H1 122.0 . . ?
B2 B1 B4 107.82(13) . . ?
B3 B1 H1 121.4 . . ?
B3 B1 B2 60.28(11) . . ?
B3 B1 B4 60.27(11) . . ?
B3 B1 B6 108.07(13) . . ?
B3 B1 B10 107.63(13) . . ?
B4 B1 H1 122.0 . . ?
B6 B1 H1 122.0 . . ?
B6 B1 B2 107.41(13) . . ?
B6 B1 B4 59.58(10) . . ?
B6 B1 B10 59.72(10) . . ?
B10 B1 H1 122.4 . . ?
B10 B1 B2 59.32(10) . . ?
B10 B1 B4 107.08(13) . . ?
N1 Si2 C25 114.93(7) . . ?
N1 Si2 C40 110.58(7) . . ?
N1 Si2 C41 108.99(7) . . ?
C25 Si2 C40 107.84(8) . . ?
C25 Si2 C41 106.50(8) . . ?
C40 Si2 C41 107.70(8) . . ?
C5 N2 C6 174.68(15) . . ?
C1 C2 Si1 128.11(10) . . ?
B5 C2 Si1 113.57(10) . . ?
B5 C2 C1 109.31(12) . . ?
B5 C2 B7 62.20(11) . . ?
B5 C2 B8 113.01(12) . . ?
B5 C2 B9 62.59(11) . . ?
B7 C2 Si1 115.67(11) . . ?
B7 C2 C1 109.36(12) . . ?
B7 C2 B9 112.85(13) . . ?
B8 C2 Si1 122.53(11) . . ?
B8 C2 C1 59.89(9) . . ?
B8 C2 B7 62.46(10) . . ?
B8 C2 B9 110.92(12) . . ?
B9 C2 Si1 119.37(10) . . ?
B9 C2 C1 59.42(9) . . ?
B1 B2 H2 121.9 . . ?
B1 B2 B3 59.54(11) . . ?
B1 B2 B8 107.71(12) . . ?
B3 B2 H2 122.0 . . ?
B3 B2 B8 107.64(13) . . ?
B7 B2 B1 107.54(13) . . ?
B7 B2 H2 121.9 . . ?
B7 B2 B3 59.85(11) . . ?
B7 B2 B8 59.99(10) . . ?
B7 B2 B10 107.84(12) . . ?
B8 B2 H2 122.0 . . ?
B10 B2 B1 60.34(10) . . ?
B10 B2 H2 121.7 . . ?
B10 B2 B3 107.86(13) . . ?
B10 B2 B8 59.68(10) . . ?
C3 N3 C13 124.32(13) . . ?
N3 C3 C4 132.69(14) . . ?
N3 C3 B11 133.22(14) . . ?
C4 C3 B11 87.10(11) . . ?
B1 B3 B2 60.18(10) . . ?
B1 B3 H3A 121.5 . . ?
B1 B3 B4 60.30(11) . . ?
B1 B3 B5 107.49(13) . . ?
B2 B3 H3A 122.0 . . ?
B2 B3 B4 107.77(13) . . ?
B4 B3 H3A 122.0 . . ?
B5 B3 B2 107.02(13) . . ?
B5 B3 H3A 122.5 . . ?
B5 B3 B4 59.20(11) . . ?
B7 B3 B1 107.75(13) . . ?
B7 B3 B2 59.47(10) . . ?
B7 B3 H3A 122.2 . . ?
B7 B3 B4 107.13(13) . . ?
B7 B3 B5 59.66(11) . . ?
C4 N4 C19 126.15(14) . . ?
N1 C4 C3 93.99(12) . . ?
N4 C4 N1 137.78(15) . . ?
N4 C4 C3 128.21(14) . . ?
B1 B4 H4 122.2 . . ?
B3 B4 B1 59.43(11) . . ?
B3 B4 H4 121.8 . . ?
B5 B4 B1 107.64(13) . . ?
B5 B4 B3 60.25(11) . . ?
B5 B4 H4 121.6 . . ?
B5 B4 B6 108.00(13) . . ?
B5 B4 B9 60.21(11) . . ?
B6 B4 B1 59.85(10) . . ?
B6 B4 B3 107.62(13) . . ?
B6 B4 H4 121.9 . . ?
B6 B4 B9 59.87(10) . . ?
B9 B4 B1 107.64(13) . . ?
B9 B4 B3 108.19(13) . . ?
B9 B4 H4 121.7 . . ?
N2 C5 B11 167.61(15) . . ?
C2 B5 B3 106.68(13) . . ?
C2 B5 B4 107.11(13) . . ?
C2 B5 H5 123.1 . . ?
C2 B5 B7 59.25(10) . . ?
C2 B5 B9 59.24(10) . . ?
B3 B5 H5 121.7 . . ?
B4 B5 B3 60.55(11) . . ?
B4 B5 H5 121.4 . . ?
B4 B5 B7 108.37(13) . . ?
B4 B5 B9 60.57(11) . . ?
B7 B5 B3 59.86(11) . . ?
B7 B5 H5 121.8 . . ?
B7 B5 B9 107.80(13) . . ?
B9 B5 B3 108.70(13) . . ?
B9 B5 H5 121.4 . . ?
C7 C6 N2 118.18(14) . . ?
C7 C6 C11 124.64(14) . . ?
C11 C6 N2 117.17(14) . . ?
C1 B6 B1 106.76(13) . . ?
C1 B6 B4 106.79(13) . . ?
C1 B6 H6 123.4 . . ?
C1 B6 B9 58.90(10) . . ?
C1 B6 B10 58.71(10) . . ?
B1 B6 H6 121.3 . . ?
B1 B6 B9 108.73(13) . . ?
B4 B6 B1 60.56(11) . . ?
B4 B6 H6 121.4 . . ?
B4 B6 B9 60.54(11) . . ?
B4 B6 B10 108.36(13) . . ?
B9 B6 H6 121.7 . . ?
B10 B6 B1 60.38(10) . . ?
B10 B6 H6 122.0 . . ?
B10 B6 B9 107.10(13) . . ?
C6 C7 C26 122.42(14) . . ?
C8 C7 C6 116.15(15) . . ?
C8 C7 C26 121.43(15) . . ?
C2 B7 B2 106.80(13) . . ?
C2 B7 B3 106.63(13) . . ?
C2 B7 B5 58.55(10) . . ?
C2 B7 H7 123.7 . . ?
C2 B7 B8 58.67(9) . . ?
B2 B7 B3 60.67(11) . . ?
B2 B7 B5 108.61(14) . . ?
B2 B7 H7 121.2 . . ?
B2 B7 B8 60.83(10) . . ?
B3 B7 H7 121.2 . . ?
B3 B7 B8 108.94(13) . . ?
B5 B7 B3 60.48(11) . . ?
B5 B7 H7 122.0 . . ?
B5 B7 B8 106.99(13) . . ?
B8 B7 H7 121.7 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.03(16) . . ?
C9 C8 H8 119.5 . . ?
C1 B8 B2 105.70(12) . . ?
C1 B8 B7 107.32(12) . . ?
C1 B8 H8A 122.3 . . ?
C1 B8 B10 58.60(9) . . ?
C2 B8 C1 60.87(9) . . ?
C2 B8 B2 105.65(12) . . ?
C2 B8 B7 58.87(10) . . ?
C2 B8 H8A 122.4 . . ?
C2 B8 B10 107.01(12) . . ?
B2 B8 H8A 123.4 . . ?
B7 B8 B2 59.18(10) . . ?
B7 B8 H8A 122.3 . . ?
B10 B8 B2 59.37(10) . . ?
B10 B8 B7 106.94(13) . . ?
B10 B8 H8A 122.5 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.00(16) . . ?
C10 C9 H9 119.5 . . ?
C1 B9 C2 60.80(9) . . ?
C1 B9 B4 106.01(12) . . ?
C1 B9 B5 106.92(13) . . ?
C1 B9 B6 58.86(10) . . ?
C1 B9 H9A 122.2 . . ?
C2 B9 B4 105.20(13) . . ?
C2 B9 B5 58.17(10) . . ?
C2 B9 B6 106.95(12) . . ?
C2 B9 H9A 122.8 . . ?
B4 B9 H9A 123.3 . . ?
B5 B9 B4 59.22(11) . . ?
B5 B9 H9A 122.7 . . ?
B6 B9 B4 59.59(10) . . ?
B6 B9 B5 106.99(13) . . ?
B6 B9 H9A 122.3 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.08(16) . . ?
C11 C10 H10 119.5 . . ?
C1 B10 B1 106.65(12) . . ?
C1 B10 B2 107.55(12) . . ?
C1 B10 B6 59.04(9) . . ?
C1 B10 B8 59.35(9) . . ?
C1 B10 H10A 123.0 . . ?
B1 B10 H10A 121.8 . . ?
B2 B10 B1 60.34(10) . . ?
B2 B10 B6 108.37(13) . . ?
B2 B10 B8 60.95(10) . . ?
B2 B10 H10A 121.1 . . ?
B6 B10 B1 59.90(10) . . ?
B6 B10 H10A 122.0 . . ?
B8 B10 B1 108.71(13) . . ?
B8 B10 B6 107.68(12) . . ?
B8 B10 H10A 121.3 . . ?
C6 C11 C28 123.59(14) . . ?
C10 C11 C6 116.08(15) . . ?
C10 C11 C28 120.33(15) . . ?
N1 B11 C1 116.63(13) . . ?
N1 B11 C3 83.34(11) . . ?
N1 B11 C5 112.62(13) . . ?
C3 B11 C1 129.59(13) . . ?
C5 B11 C1 109.03(12) . . ?
C5 B11 C3 103.23(12) . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N3 116.61(14) . . ?
C18 C13 N3 122.19(14) . . ?
C18 C13 C14 120.68(15) . . ?
C13 C14 C32 120.48(14) . . ?
C15 C14 C13 118.50(15) . . ?
C15 C14 C32 121.01(15) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.34(16) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.44(16) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.31(17) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C34 121.77(15) . . ?
C17 C18 C13 118.69(16) . . ?
C17 C18 C34 119.52(16) . . ?
C20 C19 N4 116.80(14) . . ?
C20 C19 C24 121.14(15) . . ?
C24 C19 N4 121.65(15) . . ?
C19 C20 C36 120.66(15) . . ?
C21 C20 C19 118.52(16) . . ?
C21 C20 C36 120.72(16) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.81(17) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.26(17) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.38(17) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C38 120.56(15) . . ?
C23 C24 C19 117.50(17) . . ?
C23 C24 C38 121.93(16) . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C26 H26 107.5 . . ?
C7 C26 C27 111.99(14) . . ?
C7 C26 C42 111.07(14) . . ?
C27 C26 H26 107.5 . . ?
C27 C26 C42 111.02(15) . . ?
C42 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C28 H28 107.9 . . ?
C11 C28 C29 110.54(14) . . ?
C11 C28 C43 111.57(14) . . ?
C29 C28 H28 107.9 . . ?
C29 C28 C43 110.91(15) . . ?
C43 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C32 H32 107.2 . . ?
C14 C32 C33 110.25(14) . . ?
C14 C32 C44 114.57(14) . . ?
C33 C32 H32 107.2 . . ?
C33 C32 C44 110.08(15) . . ?
C44 C32 H32 107.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C34 H34 107.6 . . ?
C18 C34 C35 112.01(18) . . ?
C18 C34 C45 110.4(2) . . ?
C35 C34 H34 107.6 . . ?
C35 C34 C45 111.47(18) . . ?
C45 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C36 H36 107.5 . . ?
C37 C36 C20 109.41(15) . . ?
C37 C36 H36 107.5 . . ?
C46 C36 C20 114.11(15) . . ?
C46 C36 H36 107.5 . . ?
C46 C36 C37 110.47(17) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C38 H38 107.4 . . ?
C24 C38 C39 110.68(15) . . ?
C24 C38 C47 114.54(16) . . ?
C39 C38 H38 107.4 . . ?
C39 C38 C47 108.99(16) . . ?
C47 C38 H38 107.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C26 C42 H42A 109.5 . . ?
C26 C42 H42B 109.5 . . ?
C26 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C28 C43 H43A 109.5 . . ?
C28 C43 H43B 109.5 . . ?
C28 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C32 C44 H44A 109.5 . . ?
C32 C44 H44B 109.5 . . ?
C32 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34 C45 H45A 109.5 . . ?
C34 C45 H45B 109.5 . . ?
C34 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C36 C46 H46A 109.5 . . ?
C36 C46 H46B 109.5 . . ?
C36 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C38 C47 H47A 109.5 . . ?
C38 C47 H47B 109.5 . . ?
C38 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C2 B5 B3 -145.68(11) . . . . ?
Si1 C2 B5 B4 150.72(11) . . . . ?
Si1 C2 B5 B7 -107.71(12) . . . . ?
Si1 C2 B5 B9 112.12(12) . . . . ?
Si1 C2 B7 B2 -153.73(11) . . . . ?
Si1 C2 B7 B3 142.61(11) . . . . ?
Si1 C2 B7 B5 104.37(12) . . . . ?
Si1 C2 B7 B8 -114.98(12) . . . . ?
Si1 C2 B8 C1 -118.44(13) . . . . ?
Si1 C2 B8 B2 142.03(11) . . . . ?
Si1 C2 B8 B7 104.29(13) . . . . ?
Si1 C2 B8 B10 -155.86(11) . . . . ?
Si1 C2 B9 C1 119.34(12) . . . . ?
Si1 C2 B9 B4 -140.55(11) . . . . ?
Si1 C2 B9 B5 -103.00(13) . . . . ?
Si1 C2 B9 B6 157.19(11) . . . . ?
C1 C2 B5 B3 64.28(15) . . . . ?
C1 C2 B5 B4 0.69(16) . . . . ?
C1 C2 B5 B7 102.26(13) . . . . ?
C1 C2 B5 B9 -37.91(11) . . . . ?
C1 C2 B7 B2 -0.28(16) . . . . ?
C1 C2 B7 B3 -63.94(15) . . . . ?
C1 C2 B7 B5 -102.18(13) . . . . ?
C1 C2 B7 B8 38.47(11) . . . . ?
C1 C2 B8 B2 -99.53(13) . . . . ?
C1 C2 B8 B7 -137.28(13) . . . . ?
C1 C2 B8 B10 -37.42(11) . . . . ?
C1 C2 B9 B4 100.11(13) . . . . ?
C1 C2 B9 B5 137.66(13) . . . . ?
C1 C2 B9 B6 37.85(11) . . . . ?
C1 B6 B9 C2 -38.75(11) . . . . ?
C1 B6 B9 B4 -136.73(13) . . . . ?
C1 B6 B9 B5 -99.84(13) . . . . ?
C1 B6 B10 B1 137.21(13) . . . . ?
C1 B6 B10 B2 99.87(13) . . . . ?
C1 B6 B10 B8 35.41(11) . . . . ?
C1 B8 B10 B1 -98.68(13) . . . . ?
C1 B8 B10 B2 -136.90(13) . . . . ?
C1 B8 B10 B6 -35.28(11) . . . . ?
B1 B2 B3 B4 -38.43(12) . . . . ?
B1 B2 B3 B5 -100.77(14) . . . . ?
B1 B2 B3 B7 -138.23(14) . . . . ?
B1 B2 B7 C2 -62.95(16) . . . . ?
B1 B2 B7 B3 37.03(12) . . . . ?
B1 B2 B7 B5 -1.20(17) . . . . ?
B1 B2 B7 B8 -100.71(13) . . . . ?
B1 B2 B8 C1 -0.67(16) . . . . ?
B1 B2 B8 C2 62.83(15) . . . . ?
B1 B2 B8 B7 100.42(14) . . . . ?
B1 B2 B8 B10 -37.96(12) . . . . ?
B1 B2 B10 C1 99.54(13) . . . . ?
B1 B2 B10 B6 37.14(12) . . . . ?
B1 B2 B10 B8 137.60(13) . . . . ?
B1 B3 B4 B5 -137.98(14) . . . . ?
B1 B3 B4 B6 -36.91(12) . . . . ?
B1 B3 B4 B9 -100.16(14) . . . . ?
B1 B3 B5 C2 -63.02(16) . . . . ?
B1 B3 B5 B4 37.56(13) . . . . ?
B1 B3 B5 B7 -100.71(14) . . . . ?
B1 B3 B5 B9 -0.54(18) . . . . ?
B1 B3 B7 C2 62.91(16) . . . . ?
B1 B3 B7 B2 -37.36(12) . . . . ?
B1 B3 B7 B5 100.27(14) . . . . ?
B1 B3 B7 B8 1.02(17) . . . . ?
B1 B4 B5 C2 62.64(16) . . . . ?
B1 B4 B5 B3 -37.22(12) . . . . ?
B1 B4 B5 B7 0.12(17) . . . . ?
B1 B4 B5 B9 100.63(14) . . . . ?
B1 B4 B6 C1 -100.12(14) . . . . ?
B1 B4 B6 B9 -137.93(14) . . . . ?
B1 B4 B6 B10 -38.24(12) . . . . ?
B1 B4 B9 C1 -0.17(17) . . . . ?
B1 B4 B9 C2 -63.56(15) . . . . ?
B1 B4 B9 B5 -100.62(14) . . . . ?
B1 B4 B9 B6 37.45(12) . . . . ?
B1 B6 B9 C1 98.69(14) . . . . ?
B1 B6 B9 C2 59.94(16) . . . . ?
B1 B6 B9 B4 -38.04(12) . . . . ?
B1 B6 B9 B5 -1.15(17) . . . . ?
B1 B6 B10 C1 -137.21(13) . . . . ?
B1 B6 B10 B2 -37.34(12) . . . . ?
B1 B6 B10 B8 -101.80(14) . . . . ?
Si2 N1 C4 C3 -148.62(12) . . . . ?
Si2 N1 C4 N4 32.8(3) . . . . ?
Si2 N1 B11 C1 -80.02(17) . . . . ?
Si2 N1 B11 C3 148.74(12) . . . . ?
Si2 N1 B11 C5 47.15(19) . . . . ?
N2 C5 B11 N1 88.7(7) . . . . ?
N2 C5 B11 C1 -140.2(7) . . . . ?
N2 C5 B11 C3 0.5(8) . . . . ?
N2 C6 C7 C8 -179.24(14) . . . . ?
N2 C6 C7 C26 0.4(2) . . . . ?
N2 C6 C11 C10 179.95(14) . . . . ?
N2 C6 C11 C28 0.3(2) . . . . ?
C2 C1 B6 B1 -63.38(14) . . . . ?
C2 C1 B6 B4 0.18(16) . . . . ?
C2 C1 B6 B9 38.75(11) . . . . ?
C2 C1 B6 B10 -101.46(12) . . . . ?
C2 C1 B8 B2 99.45(13) . . . . ?
C2 C1 B8 B7 37.47(11) . . . . ?
C2 C1 B8 B10 137.10(13) . . . . ?
C2 C1 B9 B4 -98.75(13) . . . . ?
C2 C1 B9 B5 -36.73(11) . . . . ?
C2 C1 B9 B6 -136.70(13) . . . . ?
C2 C1 B10 B1 64.17(15) . . . . ?
C2 C1 B10 B2 0.72(16) . . . . ?
C2 C1 B10 B6 102.00(13) . . . . ?
C2 C1 B10 B8 -38.07(11) . . . . ?
C2 C1 B11 N1 -130.25(14) . . . . ?
C2 C1 B11 C3 -26.0(2) . . . . ?
C2 C1 B11 C5 100.83(16) . . . . ?
C2 B5 B7 B2 -98.71(14) . . . . ?
C2 B5 B7 B3 -137.03(14) . . . . ?
C2 B5 B7 B8 -34.49(12) . . . . ?
C2 B5 B9 C1 37.92(11) . . . . ?
C2 B5 B9 B4 136.80(13) . . . . ?
C2 B5 B9 B6 99.74(13) . . . . ?
C2 B7 B8 C1 -38.37(11) . . . . ?
C2 B7 B8 B2 -136.66(13) . . . . ?
C2 B7 B8 B10 -99.98(13) . . . . ?
C2 B8 B10 C1 38.45(11) . . . . ?
C2 B8 B10 B1 -60.23(15) . . . . ?
C2 B8 B10 B2 -98.44(13) . . . . ?
C2 B8 B10 B6 3.17(16) . . . . ?
B2 B1 B3 B4 137.04(13) . . . . ?
B2 B1 B3 B5 99.97(14) . . . . ?
B2 B1 B3 B7 37.05(12) . . . . ?
B2 B1 B4 B3 -38.44(12) . . . . ?
B2 B1 B4 B5 -0.86(17) . . . . ?
B2 B1 B4 B6 100.12(14) . . . . ?
B2 B1 B4 B9 62.66(16) . . . . ?
B2 B1 B6 C1 -0.67(16) . . . . ?
B2 B1 B6 B4 -100.83(14) . . . . ?
B2 B1 B6 B9 -62.80(16) . . . . ?
B2 B1 B6 B10 36.65(12) . . . . ?
B2 B1 B10 C1 -101.07(13) . . . . ?
B2 B1 B10 B6 -138.52(13) . . . . ?
B2 B1 B10 B8 -38.49(12) . . . . ?
B2 B3 B4 B1 38.38(12) . . . . ?
B2 B3 B4 B5 -99.60(14) . . . . ?
B2 B3 B4 B6 1.47(17) . . . . ?
B2 B3 B4 B9 -61.78(16) . . . . ?
B2 B3 B5 C2 0.32(17) . . . . ?
B2 B3 B5 B4 100.90(14) . . . . ?
B2 B3 B5 B7 -37.38(12) . . . . ?
B2 B3 B5 B9 62.79(16) . . . . ?
B2 B3 B7 C2 100.26(13) . . . . ?
B2 B3 B7 B5 137.63(13) . . . . ?
B2 B3 B7 B8 38.38(12) . . . . ?
B2 B7 B8 C1 98.29(13) . . . . ?
B2 B7 B8 C2 136.66(13) . . . . ?
B2 B7 B8 B10 36.69(12) . . . . ?
B2 B8 B10 C1 136.90(13) . . . . ?
B2 B8 B10 B1 38.22(12) . . . . ?
B2 B8 B10 B6 101.61(14) . . . . ?
N3 C3 C4 N1 139.71(17) . . . . ?
N3 C3 C4 N4 -41.5(3) . . . . ?
N3 C3 B11 N1 -140.58(18) . . . . ?
N3 C3 B11 C1 100.1(2) . . . . ?
N3 C3 B11 C5 -28.8(2) . . . . ?
N3 C13 C14 C15 -174.40(14) . . . . ?
N3 C13 C14 C32 7.1(2) . . . . ?
N3 C13 C18 C17 173.36(16) . . . . ?
N3 C13 C18 C34 -5.0(3) . . . . ?
C3 N3 C13 C14 -107.36(18) . . . . ?
C3 N3 C13 C18 80.9(2) . . . . ?
B3 B1 B2 B7 -37.16(12) . . . . ?
B3 B1 B2 B8 -100.44(14) . . . . ?
B3 B1 B2 B10 -138.10(13) . . . . ?
B3 B1 B4 B5 37.58(13) . . . . ?
B3 B1 B4 B6 138.55(14) . . . . ?
B3 B1 B4 B9 101.10(14) . . . . ?
B3 B1 B6 C1 62.96(16) . . . . ?
B3 B1 B6 B4 -37.20(13) . . . . ?
B3 B1 B6 B9 0.83(17) . . . . ?
B3 B1 B6 B10 100.28(14) . . . . ?
B3 B1 B10 C1 -63.59(15) . . . . ?
B3 B1 B10 B2 37.48(12) . . . . ?
B3 B1 B10 B6 -101.03(14) . . . . ?
B3 B1 B10 B8 -1.00(17) . . . . ?
B3 B2 B7 C2 -99.98(14) . . . . ?
B3 B2 B7 B5 -38.23(12) . . . . ?
B3 B2 B7 B8 -137.74(13) . . . . ?
B3 B2 B8 C1 -63.48(15) . . . . ?
B3 B2 B8 C2 0.01(16) . . . . ?
B3 B2 B8 B7 37.61(12) . . . . ?
B3 B2 B8 B10 -100.77(14) . . . . ?
B3 B2 B10 C1 62.32(16) . . . . ?
B3 B2 B10 B1 -37.21(12) . . . . ?
B3 B2 B10 B6 -0.07(17) . . . . ?
B3 B2 B10 B8 100.39(14) . . . . ?
B3 B4 B5 C2 99.85(14) . . . . ?
B3 B4 B5 B7 37.33(12) . . . . ?
B3 B4 B5 B9 137.84(13) . . . . ?
B3 B4 B6 C1 -63.39(16) . . . . ?
B3 B4 B6 B1 36.73(13) . . . . ?
B3 B4 B6 B9 -101.20(14) . . . . ?
B3 B4 B6 B10 -1.52(17) . . . . ?
B3 B4 B9 C1 62.62(16) . . . . ?
B3 B4 B9 C2 -0.77(16) . . . . ?
B3 B4 B9 B5 -37.83(12) . . . . ?
B3 B4 B9 B6 100.24(14) . . . . ?
B3 B5 B7 C2 137.03(14) . . . . ?
B3 B5 B7 B2 38.32(12) . . . . ?
B3 B5 B7 B8 102.54(14) . . . . ?
B3 B5 B9 C1 -60.78(16) . . . . ?
B3 B5 B9 C2 -98.70(14) . . . . ?
B3 B5 B9 B4 38.10(13) . . . . ?
B3 B5 B9 B6 1.04(17) . . . . ?
B3 B7 B8 C1 59.98(15) . . . . ?
B3 B7 B8 C2 98.35(14) . . . . ?
B3 B7 B8 B2 -38.31(12) . . . . ?
B3 B7 B8 B10 -1.62(16) . . . . ?
N4 C19 C20 C21 -179.77(14) . . . . ?
N4 C19 C20 C36 -3.4(2) . . . . ?
N4 C19 C24 C23 178.39(14) . . . . ?
N4 C19 C24 C38 -0.2(2) . . . . ?
C4 N1 Si2 C25 -82.31(15) . . . . ?
C4 N1 Si2 C40 40.06(15) . . . . ?
C4 N1 Si2 C41 158.27(13) . . . . ?
C4 N1 B11 C1 119.08(13) . . . . ?
C4 N1 B11 C3 -12.16(11) . . . . ?
C4 N1 B11 C5 -113.75(13) . . . . ?
C4 C3 B11 N1 11.54(10) . . . . ?
C4 C3 B11 C1 -107.73(17) . . . . ?
C4 C3 B11 C5 123.28(12) . . . . ?
C4 N4 C19 C20 -113.56(18) . . . . ?
C4 N4 C19 C24 73.7(2) . . . . ?
B4 B1 B2 B3 38.43(12) . . . . ?
B4 B1 B2 B7 1.27(17) . . . . ?
B4 B1 B2 B8 -62.01(16) . . . . ?
B4 B1 B2 B10 -99.67(14) . . . . ?
B4 B1 B3 B2 -137.04(13) . . . . ?
B4 B1 B3 B5 -37.07(13) . . . . ?
B4 B1 B3 B7 -99.99(14) . . . . ?
B4 B1 B6 C1 100.16(14) . . . . ?
B4 B1 B6 B9 38.03(12) . . . . ?
B4 B1 B6 B10 137.48(14) . . . . ?
B4 B1 B10 C1 -0.12(17) . . . . ?
B4 B1 B10 B2 100.95(14) . . . . ?
B4 B1 B10 B6 -37.57(12) . . . . ?
B4 B1 B10 B8 62.46(16) . . . . ?
B4 B3 B5 C2 -100.58(14) . . . . ?
B4 B3 B5 B7 -138.28(14) . . . . ?
B4 B3 B5 B9 -38.11(13) . . . . ?
B4 B3 B7 C2 -0.62(17) . . . . ?
B4 B3 B7 B2 -100.89(14) . . . . ?
B4 B3 B7 B5 36.74(12) . . . . ?
B4 B3 B7 B8 -62.51(16) . . . . ?
B4 B5 B7 C2 99.39(14) . . . . ?
B4 B5 B7 B2 0.68(17) . . . . ?
B4 B5 B7 B3 -37.64(13) . . . . ?
B4 B5 B7 B8 64.90(16) . . . . ?
B4 B5 B9 C1 -98.88(14) . . . . ?
B4 B5 B9 C2 -136.80(13) . . . . ?
B4 B5 B9 B6 -37.06(12) . . . . ?
B4 B6 B9 C1 136.73(13) . . . . ?
B4 B6 B9 C2 97.98(14) . . . . ?
B4 B6 B9 B5 36.89(12) . . . . ?
B4 B6 B10 C1 -98.88(14) . . . . ?
B4 B6 B10 B1 38.33(12) . . . . ?
B4 B6 B10 B2 0.99(17) . . . . ?
B4 B6 B10 B8 -63.47(15) . . . . ?
B5 C2 B7 B2 101.90(14) . . . . ?
B5 C2 B7 B3 38.24(12) . . . . ?
B5 C2 B7 B8 140.65(13) . . . . ?
B5 C2 B8 C1 99.74(14) . . . . ?
B5 C2 B8 B2 0.20(17) . . . . ?
B5 C2 B8 B7 -37.54(13) . . . . ?
B5 C2 B8 B10 62.32(16) . . . . ?
B5 C2 B9 C1 -137.66(13) . . . . ?
B5 C2 B9 B4 -37.55(12) . . . . ?
B5 C2 B9 B6 -99.81(14) . . . . ?
B5 B3 B4 B1 137.98(14) . . . . ?
B5 B3 B4 B6 101.07(14) . . . . ?
B5 B3 B4 B9 37.82(12) . . . . ?
B5 B3 B7 C2 -37.36(12) . . . . ?
B5 B3 B7 B2 -137.63(13) . . . . ?
B5 B3 B7 B8 -99.25(14) . . . . ?
B5 B4 B6 C1 0.24(17) . . . . ?
B5 B4 B6 B1 100.35(14) . . . . ?
B5 B4 B6 B9 -37.58(13) . . . . ?
B5 B4 B6 B10 62.11(16) . . . . ?
B5 B4 B9 C1 100.45(14) . . . . ?
B5 B4 B9 C2 37.07(12) . . . . ?
B5 B4 B9 B6 138.07(14) . . . . ?
B5 B7 B8 C1 -3.93(16) . . . . ?
B5 B7 B8 C2 34.44(12) . . . . ?
B5 B7 B8 B2 -102.22(14) . . . . ?
B5 B7 B8 B10 -65.53(15) . . . . ?
C6 C7 C8 C9 -1.3(2) . . . . ?
C6 C7 C26 C27 141.66(16) . . . . ?
C6 C7 C26 C42 -93.57(18) . . . . ?
C6 C11 C28 C29 116.69(18) . . . . ?
C6 C11 C28 C43 -119.39(17) . . . . ?
B6 C1 C2 Si1 -144.97(12) . . . . ?
B6 C1 C2 B5 -0.55(16) . . . . ?
B6 C1 C2 B7 65.83(15) . . . . ?
B6 C1 C2 B8 105.44(13) . . . . ?
B6 C1 C2 B9 -39.86(12) . . . . ?
B6 C1 B8 C2 -99.19(13) . . . . ?
B6 C1 B8 B2 0.26(16) . . . . ?
B6 C1 B8 B7 -61.72(15) . . . . ?
B6 C1 B8 B10 37.90(12) . . . . ?
B6 C1 B9 C2 136.70(13) . . . . ?
B6 C1 B9 B4 37.95(12) . . . . ?
B6 C1 B9 B5 99.97(14) . . . . ?
B6 C1 B10 B1 -37.84(12) . . . . ?
B6 C1 B10 B2 -101.28(14) . . . . ?
B6 C1 B10 B8 -140.08(13) . . . . ?
B6 C1 B11 N1 16.03(18) . . . . ?
B6 C1 B11 C3 120.29(17) . . . . ?
B6 C1 B11 C5 -112.88(14) . . . . ?
B6 B1 B2 B3 101.27(14) . . . . ?
B6 B1 B2 B7 64.10(16) . . . . ?
B6 B1 B2 B8 0.83(17) . . . . ?
B6 B1 B2 B10 -36.83(12) . . . . ?
B6 B1 B3 B2 -100.14(14) . . . . ?
B6 B1 B3 B4 36.90(12) . . . . ?
B6 B1 B3 B5 -0.17(17) . . . . ?
B6 B1 B3 B7 -63.09(16) . . . . ?
B6 B1 B4 B3 -138.55(14) . . . . ?
B6 B1 B4 B5 -100.97(14) . . . . ?
B6 B1 B4 B9 -37.45(12) . . . . ?
B6 B1 B10 C1 37.45(12) . . . . ?
B6 B1 B10 B2 138.52(13) . . . . ?
B6 B1 B10 B8 100.03(13) . . . . ?
B6 B4 B5 C2 -0.57(17) . . . . ?
B6 B4 B5 B3 -100.42(14) . . . . ?
B6 B4 B5 B7 -63.09(16) . . . . ?
B6 B4 B5 B9 37.42(12) . . . . ?
B6 B4 B9 C1 -37.62(12) . . . . ?
B6 B4 B9 C2 -101.00(13) . . . . ?
B6 B4 B9 B5 -138.07(14) . . . . ?
C7 C6 C11 C10 -1.2(2) . . . . ?
C7 C6 C11 C28 179.08(15) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
B7 C2 B5 B3 -37.98(12) . . . . ?
B7 C2 B5 B4 -101.57(14) . . . . ?
B7 C2 B5 B9 -140.17(13) . . . . ?
B7 C2 B8 C1 137.28(13) . . . . ?
B7 C2 B8 B2 37.74(12) . . . . ?
B7 C2 B8 B10 99.86(14) . . . . ?
B7 C2 B9 C1 -99.72(13) . . . . ?
B7 C2 B9 B4 0.39(17) . . . . ?
B7 C2 B9 B5 37.94(13) . . . . ?
B7 C2 B9 B6 -61.87(16) . . . . ?
B7 B2 B3 B1 138.23(14) . . . . ?
B7 B2 B3 B4 99.80(14) . . . . ?
B7 B2 B3 B5 37.46(12) . . . . ?
B7 B2 B8 C1 -101.09(13) . . . . ?
B7 B2 B8 C2 -37.60(12) . . . . ?
B7 B2 B8 B10 -138.38(13) . . . . ?
B7 B2 B10 C1 -0.90(17) . . . . ?
B7 B2 B10 B1 -100.43(14) . . . . ?
B7 B2 B10 B6 -63.29(16) . . . . ?
B7 B2 B10 B8 37.17(12) . . . . ?
B7 B3 B4 B1 101.03(14) . . . . ?
B7 B3 B4 B5 -36.95(12) . . . . ?
B7 B3 B4 B6 64.12(16) . . . . ?
B7 B3 B4 B9 0.87(17) . . . . ?
B7 B3 B5 C2 37.70(12) . . . . ?
B7 B3 B5 B4 138.28(14) . . . . ?
B7 B3 B5 B9 100.17(14) . . . . ?
B7 B5 B9 C1 2.60(17) . . . . ?
B7 B5 B9 C2 -35.32(12) . . . . ?
B7 B5 B9 B4 101.48(14) . . . . ?
B7 B5 B9 B6 64.42(16) . . . . ?
B7 B8 B10 C1 100.29(13) . . . . ?
B7 B8 B10 B1 1.61(16) . . . . ?
B7 B8 B10 B2 -36.61(12) . . . . ?
B7 B8 B10 B6 65.01(15) . . . . ?
C8 C7 C26 C27 -38.7(2) . . . . ?
C8 C7 C26 C42 86.06(19) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
B8 C1 C2 Si1 109.58(14) . . . . ?
B8 C1 C2 B5 -105.99(13) . . . . ?
B8 C1 C2 B7 -39.62(12) . . . . ?
B8 C1 C2 B9 -145.31(13) . . . . ?
B8 C1 B6 B1 0.26(17) . . . . ?
B8 C1 B6 B4 63.82(15) . . . . ?
B8 C1 B6 B9 102.38(13) . . . . ?
B8 C1 B6 B10 -37.82(12) . . . . ?
B8 C1 B9 C2 31.52(12) . . . . ?
B8 C1 B9 B4 -67.23(15) . . . . ?
B8 C1 B9 B5 -5.21(16) . . . . ?
B8 C1 B9 B6 -105.18(13) . . . . ?
B8 C1 B10 B1 102.24(13) . . . . ?
B8 C1 B10 B2 38.80(12) . . . . ?
B8 C1 B10 B6 140.08(13) . . . . ?
B8 C1 B11 N1 157.16(13) . . . . ?
B8 C1 B11 C3 -98.58(18) . . . . ?
B8 C1 B11 C5 28.25(18) . . . . ?
B8 C2 B5 B3 -0.33(17) . . . . ?
B8 C2 B5 B4 -63.92(16) . . . . ?
B8 C2 B5 B7 37.65(13) . . . . ?
B8 C2 B5 B9 -102.52(14) . . . . ?
B8 C2 B7 B2 -38.75(12) . . . . ?
B8 C2 B7 B3 -102.41(14) . . . . ?
B8 C2 B7 B5 -140.65(13) . . . . ?
B8 C2 B9 C1 -31.81(12) . . . . ?
B8 C2 B9 B4 68.30(15) . . . . ?
B8 C2 B9 B5 105.85(14) . . . . ?
B8 C2 B9 B6 6.04(17) . . . . ?
B8 B2 B3 B1 100.56(14) . . . . ?
B8 B2 B3 B4 62.13(16) . . . . ?
B8 B2 B3 B5 -0.20(17) . . . . ?
B8 B2 B3 B7 -37.67(12) . . . . ?
B8 B2 B7 C2 37.76(12) . . . . ?
B8 B2 B7 B3 137.74(13) . . . . ?
B8 B2 B7 B5 99.51(14) . . . . ?
B8 B2 B10 C1 -38.07(11) . . . . ?
B8 B2 B10 B1 -137.60(13) . . . . ?
B8 B2 B10 B6 -100.46(13) . . . . ?
C9 C10 C11 C6 -0.2(2) . . . . ?
C9 C10 C11 C28 179.50(15) . . . . ?
B9 C1 C2 Si1 -105.11(14) . . . . ?
B9 C1 C2 B5 39.31(12) . . . . ?
B9 C1 C2 B7 105.69(14) . . . . ?
B9 C1 C2 B8 145.31(13) . . . . ?
B9 C1 B6 B1 -102.13(14) . . . . ?
B9 C1 B6 B4 -38.56(12) . . . . ?
B9 C1 B6 B10 -140.20(13) . . . . ?
B9 C1 B8 C2 -31.71(12) . . . . ?
B9 C1 B8 B2 67.74(15) . . . . ?
B9 C1 B8 B7 5.76(16) . . . . ?
B9 C1 B8 B10 105.38(13) . . . . ?
B9 C1 B10 B1 0.01(17) . . . . ?
B9 C1 B10 B2 -63.43(16) . . . . ?
B9 C1 B10 B6 37.85(12) . . . . ?
B9 C1 B10 B8 -102.23(13) . . . . ?
B9 C1 B11 N1 -56.11(19) . . . . ?
B9 C1 B11 C3 48.2(2) . . . . ?
B9 C1 B11 C5 174.98(13) . . . . ?
B9 C2 B5 B3 102.19(14) . . . . ?
B9 C2 B5 B4 38.60(12) . . . . ?
B9 C2 B5 B7 140.17(13) . . . . ?
B9 C2 B7 B2 63.80(16) . . . . ?
B9 C2 B7 B3 0.15(17) . . . . ?
B9 C2 B7 B5 -38.10(13) . . . . ?
B9 C2 B7 B8 102.55(14) . . . . ?
B9 C2 B8 C1 31.65(12) . . . . ?
B9 C2 B8 B2 -67.89(15) . . . . ?
B9 C2 B8 B7 -105.63(14) . . . . ?
B9 C2 B8 B10 -5.77(16) . . . . ?
B9 B4 B5 C2 -37.99(12) . . . . ?
B9 B4 B5 B3 -137.84(13) . . . . ?
B9 B4 B5 B7 -100.51(14) . . . . ?
B9 B4 B6 C1 37.81(12) . . . . ?
B9 B4 B6 B1 137.93(14) . . . . ?
B9 B4 B6 B10 99.69(14) . . . . ?
B9 B5 B7 C2 35.32(12) . . . . ?
B9 B5 B7 B2 -63.40(16) . . . . ?
B9 B5 B7 B3 -101.71(14) . . . . ?
B9 B5 B7 B8 0.82(17) . . . . ?
B9 B6 B10 C1 -34.99(11) . . . . ?
B9 B6 B10 B1 102.22(14) . . . . ?
B9 B6 B10 B2 64.88(15) . . . . ?
B9 B6 B10 B8 0.42(16) . . . . ?
C10 C11 C28 C29 -63.0(2) . . . . ?
C10 C11 C28 C43 60.9(2) . . . . ?
B10 C1 C2 Si1 148.92(12) . . . . ?
B10 C1 C2 B5 -66.65(15) . . . . ?
B10 C1 C2 B7 -0.28(16) . . . . ?
B10 C1 C2 B8 39.34(12) . . . . ?
B10 C1 C2 B9 -105.96(13) . . . . ?
B10 C1 B6 B1 38.08(12) . . . . ?
B10 C1 B6 B4 101.64(14) . . . . ?
B10 C1 B6 B9 140.20(13) . . . . ?
B10 C1 B8 C2 -137.10(13) . . . . ?
B10 C1 B8 B2 -37.64(11) . . . . ?
B10 C1 B8 B7 -99.63(13) . . . . ?
B10 C1 B9 C2 98.85(13) . . . . ?
B10 C1 B9 B4 0.10(17) . . . . ?
B10 C1 B9 B5 62.11(16) . . . . ?
B10 C1 B9 B6 -37.85(12) . . . . ?
B10 C1 B11 N1 86.10(16) . . . . ?
B10 C1 B11 C3 -169.64(14) . . . . ?
B10 C1 B11 C5 -42.82(17) . . . . ?
B10 B1 B2 B3 138.10(13) . . . . ?
B10 B1 B2 B7 100.94(13) . . . . ?
B10 B1 B2 B8 37.66(12) . . . . ?
B10 B1 B3 B2 -37.06(12) . . . . ?
B10 B1 B3 B4 99.98(14) . . . . ?
B10 B1 B3 B5 62.91(16) . . . . ?
B10 B1 B3 B7 -0.01(17) . . . . ?
B10 B1 B4 B3 -100.92(14) . . . . ?
B10 B1 B4 B5 -63.34(16) . . . . ?
B10 B1 B4 B6 37.63(12) . . . . ?
B10 B1 B4 B9 0.18(17) . . . . ?
B10 B1 B6 C1 -37.32(11) . . . . ?
B10 B1 B6 B4 -137.48(14) . . . . ?
B10 B1 B6 B9 -99.45(14) . . . . ?
B10 B2 B3 B1 37.57(12) . . . . ?
B10 B2 B3 B4 -0.87(17) . . . . ?
B10 B2 B3 B5 -63.20(16) . . . . ?
B10 B2 B3 B7 -100.66(14) . . . . ?
B10 B2 B7 C2 0.72(17) . . . . ?
B10 B2 B7 B3 100.70(14) . . . . ?
B10 B2 B7 B5 62.47(16) . . . . ?
B10 B2 B7 B8 -37.04(12) . . . . ?
B10 B2 B8 C1 37.29(11) . . . . ?
B10 B2 B8 C2 100.78(13) . . . . ?
B10 B2 B8 B7 138.38(13) . . . . ?
B10 B6 B9 C1 34.91(11) . . . . ?
B10 B6 B9 C2 -3.84(16) . . . . ?
B10 B6 B9 B4 -101.82(14) . . . . ?
B10 B6 B9 B5 -64.93(16) . . . . ?
C11 C6 C7 C8 2.0(2) . . . . ?
C11 C6 C7 C26 -178.39(15) . . . . ?
B11 N1 Si2 C25 123.07(15) . . . . ?
B11 N1 Si2 C40 -114.55(15) . . . . ?
B11 N1 Si2 C41 3.66(16) . . . . ?
B11 N1 C4 C3 13.32(12) . . . . ?
B11 N1 C4 N4 -165.2(2) . . . . ?
B11 C1 C2 Si1 3.3(2) . . . . ?
B11 C1 C2 B5 147.73(14) . . . . ?
B11 C1 C2 B7 -145.90(14) . . . . ?
B11 C1 C2 B8 -106.28(16) . . . . ?
B11 C1 C2 B9 108.42(16) . . . . ?
B11 C1 B6 B1 144.32(13) . . . . ?
B11 C1 B6 B4 -152.12(13) . . . . ?
B11 C1 B6 B9 -113.55(14) . . . . ?
B11 C1 B6 B10 106.24(14) . . . . ?
B11 C1 B8 C2 118.31(15) . . . . ?
B11 C1 B8 B2 -142.24(13) . . . . ?
B11 C1 B8 B7 155.78(13) . . . . ?
B11 C1 B8 B10 -104.59(15) . . . . ?
B11 C1 B9 C2 -118.03(15) . . . . ?
B11 C1 B9 B4 143.23(14) . . . . ?
B11 C1 B9 B5 -154.76(13) . . . . ?
B11 C1 B9 B6 105.27(15) . . . . ?
B11 C1 B10 B1 -145.53(13) . . . . ?
B11 C1 B10 B2 151.03(13) . . . . ?
B11 C1 B10 B6 -107.69(14) . . . . ?
B11 C1 B10 B8 112.23(14) . . . . ?
B11 C3 C4 N1 -12.67(11) . . . . ?
B11 C3 C4 N4 166.10(17) . . . . ?
C13 N3 C3 C4 11.5(3) . . . . ?
C13 N3 C3 B11 152.04(16) . . . . ?
C13 C14 C15 C16 1.4(2) . . . . ?
C13 C14 C32 C33 85.07(19) . . . . ?
C13 C14 C32 C44 -150.11(16) . . . . ?
C13 C18 C34 C35 -122.89(19) . . . . ?
C13 C18 C34 C45 112.2(2) . . . . ?
C14 C13 C18 C17 1.9(3) . . . . ?
C14 C13 C18 C34 -176.48(18) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C14 C32 C33 -93.43(18) . . . . ?
C15 C14 C32 C44 31.4(2) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C17 C18 C13 -0.2(3) . . . . ?
C16 C17 C18 C34 178.26(19) . . . . ?
C17 C18 C34 C35 58.7(3) . . . . ?
C17 C18 C34 C45 -66.2(2) . . . . ?
C18 C13 C14 C15 -2.5(2) . . . . ?
C18 C13 C14 C32 178.96(15) . . . . ?
C19 N4 C4 N1 -2.9(3) . . . . ?
C19 N4 C4 C3 178.90(15) . . . . ?
C19 C20 C21 C22 2.9(2) . . . . ?
C19 C20 C36 C37 -93.2(2) . . . . ?
C19 C20 C36 C46 142.43(17) . . . . ?
C19 C24 C38 C39 71.7(2) . . . . ?
C19 C24 C38 C47 -164.61(16) . . . . ?
C20 C19 C24 C23 6.0(2) . . . . ?
C20 C19 C24 C38 -172.65(15) . . . . ?
C20 C21 C22 C23 2.1(3) . . . . ?
C21 C20 C36 C37 83.1(2) . . . . ?
C21 C20 C36 C46 -41.2(2) . . . . ?
C21 C22 C23 C24 -3.1(3) . . . . ?
C22 C23 C24 C19 -0.9(3) . . . . ?
C22 C23 C24 C38 177.73(16) . . . . ?
C23 C24 C38 C39 -106.86(19) . . . . ?
C23 C24 C38 C47 16.8(2) . . . . ?
C24 C19 C20 C21 -7.0(2) . . . . ?
C24 C19 C20 C36 169.41(15) . . . . ?
C26 C7 C8 C9 179.07(15) . . . . ?
C32 C14 C15 C16 179.90(16) . . . . ?
C36 C20 C21 C22 -173.52(16) . . . . ?

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

data_4b
_database_code_depnum_ccdc_archive 'CCDC 2504508'
loop_
_audit_author_name
_audit_author_address
'Qing Ye'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5e (K.Radacki, 2005-23)'
_audit_creation_date             2024-09-18
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C48 H78 B11 Mg N7 O Si2'
_chemical_formula_sum            'C48 H78 B11 Mg N7 O Si2'
_chemical_formula_weight         968.57
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   10.6536(2)
_cell_length_b                   12.6438(3)
_cell_length_c                   22.2211(6)
_cell_angle_alpha                89.441(2)
_cell_angle_beta                 78.944(2)
_cell_angle_gamma                71.061(2)
_cell_volume                     2774.20(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31207
_cell_measurement_theta_min      3.6940
_cell_measurement_theta_max      71.9370

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0784
0 -1 -1 0.0446
0 1 1 0.0205
1 0 -1 0.0708
1 -1 -1 0.0566
-1 1 1 0.0537
0 1 0 0.0358
0 -1 0 0.0480
1 -1 0 0.0601
1 0 0 0.0727
-1 0 0 0.0753
1 -1 1 0.0586
-1 1 -1 0.0595
0 -1 1 0.0400
1 0 1 0.0672
-1 0 -1 0.0763
1 1 -1 0.0727
-1 -1 1 0.0651
0 0 -1 0.0235
0 0 1 0.0302
1 1 1 0.0715
-1 -1 -1 0.0817

_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.952
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     29.00  56.00   0.50    0.12    --   14.00  60.00 154.55   54
  2  ω     29.00  56.00   0.50    0.12    --   14.00  60.00  67.70   54
  3  ω     29.00  56.00   0.50    0.12    --   14.00  60.00  -2.28   54
  4  ω     55.00  83.00   0.50    0.12    --   38.00  52.00  25.18   56
  5  ω     34.00  60.00   0.50    0.12    --   18.00  56.00 104.31   52
  6  ω     59.00  87.00   0.50    0.12    --   42.00  51.00   3.04   56
  7  ω     34.00  60.00   0.50    0.12    --   18.00  57.00 -58.40   52
  8  ω     55.00  84.00   0.50    0.12    --   38.00  50.00 118.82   58
  9  ω     25.00  53.00   0.50    0.12    --   10.00  61.00 -85.91   56
 10  ω     55.00  83.00   0.50    0.12    --   38.00  51.00-133.53   56
 11  ω     33.00  60.00   0.50    0.12    --   18.00  58.00-157.30   54
 12  ω    -28.00  -1.00   0.50    0.12    --  -18.00 106.00 -92.35   54
 13  ω    -46.00 -15.00   0.50    0.12    --  -22.00 127.00  41.07   62
 14  ω    -84.00 -17.00   0.50    0.12    --  -60.27 126.00   0.00  134
 15  ω    -99.00 -35.00   0.50    0.12    --  -78.50 122.00 -14.17  128
 16  ω    -94.00 -26.00   0.50    0.12    --  -69.75 126.00 -60.00  136
 17  ω    -99.00 -35.00   0.50    0.12    --  -78.50 121.00 -91.17  128
 18  ω    -99.00 -35.00   0.50    0.12    --  -78.50 121.00-144.86  128
 19  ω   -105.00 -35.00   0.50    0.12    --  -78.50 135.00-126.95  140
 20  ω    -97.00 -36.00   0.50    0.12    --  -78.50 118.00-177.11  122
 21  ω    -95.00 -36.00   0.50    0.12    --  -78.50 114.00-114.87  118
 22  ω    -96.00 -36.00   0.50    0.12    --  -78.50 116.00  27.54  120
 23  ω    -89.00 -33.00   0.50    0.12    --  -75.18 112.00   0.00  112
 24  ω    -96.00 -36.00   0.50    0.12    --  -78.50 116.00  54.55  120
 25  ω    -97.00 -36.00   0.50    0.12    --  -78.50 118.00 125.90  122
 26  ω    -97.00 -36.00   0.50    0.12    --  -78.50 118.00 151.15  122
 27  ω    -89.00 -33.00   0.50    0.12    --  -75.18 112.00 120.00  112
 28  ω   -122.00 -58.00   0.50    0.12    --  -75.18 -15.00   0.00  128
 29  ω   -114.00 -86.00   0.50    0.12    --  -70.00 -55.00-129.92   56
 30  ω   -120.00 -92.00   0.50    0.12    --  -78.50 -63.00   6.62   56
 31  ω   -103.00 -75.00   0.50    0.12    --  -58.00 -50.00  25.38   56
 32  ω   -124.00 -95.00   0.50    0.12    --  -78.50 -51.00  77.67   58
 33  ω   -103.00 -75.00   0.50    0.12    --  -58.00 -51.00 179.45   56
 34  ω    -99.00 -71.00   0.50    0.12    --  -54.00 -51.00 142.15   56
 35  ω   -124.00 -96.00   0.50    0.12    --  -78.50 -49.00 154.48   56
 36  ω   -124.00 -95.00   0.50    0.12    --  -78.50 -51.00  52.73   58
 37  ω   -125.00 -94.00   0.50    0.12    --  -78.50 -42.00 119.14   62
 38  ω   -124.00 -96.00   0.50    0.12    --  -78.50 -49.00  28.57   56
 39  ω   -126.00 -93.00   0.50    0.12    --  -78.50 -40.00  87.26   66
 40  ω   -126.00 -93.00   0.50    0.12    --  -78.50 -40.00   8.94   66
 41  ω   -100.00 -71.00   0.50    0.12    --  -54.00 -49.00 -79.69   58
 42  ω   -117.00 -86.00   0.50    0.12    --  -70.00 -44.00 -97.00   62
 43  ω   -124.00 -96.00   0.50    0.12    --  -78.50 -49.00-111.92   56
 44  ω   -122.00 -43.00   0.50    0.12    --  -75.18 -15.00 -90.00  158
 45  ω   -122.00 -43.00   0.50    0.12    --  -75.18 -15.00 150.00  158
 46  ω    -95.00 -66.00   0.50    0.12    --  -50.00 -52.00  49.40   58
 47  ω    -84.00 -55.00   0.50    0.12    --  -38.00 -47.00 -68.15   58
 48  ω    -87.00 -59.00   0.50    0.12    --  -42.00 -51.00-130.82   56
 49  ω     38.00 106.00   0.50    0.12    --   58.63  15.00-180.00  136
 50  ω     20.00  83.00   0.50    0.12    --   58.63-126.00-120.00  126
 51  ω     28.00  95.00   0.50    0.12    --   71.40-126.00 -60.00  134
 52  ω     38.00  97.00   0.50    0.12    --   80.80-116.00  12.82  118
 53  ω     39.00  97.00   0.50    0.12    --   80.80-114.00 150.23  116
 54  ω     44.00 124.00   0.50    0.12    --   76.88  15.00 -30.00  160
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1053691000
_diffrn_orient_matrix_UB_12      0.1094822000
_diffrn_orient_matrix_UB_13      -0.0132572000
_diffrn_orient_matrix_UB_21      -0.0139407000
_diffrn_orient_matrix_UB_22      0.0476642000
_diffrn_orient_matrix_UB_23      0.0653988000
_diffrn_orient_matrix_UB_31      0.1142074000
_diffrn_orient_matrix_UB_32      0.0488751000
_diffrn_orient_matrix_UB_33      -0.0235212000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            53247
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.702
_diffrn_reflns_theta_max         73.208
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10617
_reflns_number_gt                9022
_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 system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'

_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)+(0.0562P)²+1.3536P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10617
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.044
_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_
_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 0.56372(5) 0.74103(4) 0.43333(2) 0.02454(11) Uani 1 1 d . . . . .
Mg1 Mg 0.83332(5) 0.35065(4) 0.19771(2) 0.02186(13) Uani 1 1 d . . . . .
O1 O 0.86442(12) 0.25176(9) 0.11747(5) 0.0260(3) Uani 1 1 d . . . . .
N1 N 0.79903(13) 0.45219(11) 0.27962(6) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.9852(2) 0.22267(17) 0.06889(9) 0.0358(4) Uani 1 1 d . . . . .
H1A H 1.065438 0.176680 0.084688 0.043 Uiso 1 1 calc R U . . .
H1B H 1.001857 0.291197 0.052740 0.043 Uiso 1 1 calc R U . . .
B1 B 0.47038(19) 0.65689(15) 0.26482(8) 0.0221(4) Uani 1 1 d . . . . .
Si2 Si 0.59932(5) 0.87775(4) 0.15239(2) 0.02734(12) Uani 1 1 d . . . . .
N2 N 0.63641(13) 0.61482(11) 0.33324(6) 0.0225(3) Uani 1 1 d . . . . .
C2 C 0.9583(2) 0.15658(16) 0.01864(9) 0.0350(4) Uani 1 1 d . . . . .
H2A H 1.023428 0.079332 0.012884 0.042 Uiso 1 1 calc R U . . .
H2B H 0.966215 0.193286 -0.020808 0.042 Uiso 1 1 calc R U . . .
B2 B 0.20844(19) 0.80209(15) 0.24685(9) 0.0236(4) Uani 1 1 d . . . . .
H2 H 0.151389 0.797382 0.294135 0.028 Uiso 1 1 calc R U . . .
N3 N 1.03233(15) 0.26037(12) 0.21292(7) 0.0279(3) Uani 1 1 d . . . . .
C3 C 0.81341(19) 0.15560(16) 0.04112(8) 0.0325(4) Uani 1 1 d . . . . .
H3A H 0.747362 0.216454 0.023883 0.039 Uiso 1 1 calc R U . . .
H3B H 0.804771 0.082857 0.030281 0.039 Uiso 1 1 calc R U . . .
B3 B 0.1605(2) 0.93139(16) 0.21091(9) 0.0261(4) Uani 1 1 d . . . . .
H3 H 0.077432 1.003417 0.237792 0.031 Uiso 1 1 calc R U . . .
N4 N 0.63349(13) 0.46495(11) 0.19935(6) 0.0212(3) Uani 1 1 d . . . . .
C4 C 0.79439(19) 0.17421(15) 0.10944(8) 0.0301(4) Uani 1 1 d . . . . .
H4A H 0.697013 0.206233 0.128348 0.036 Uiso 1 1 calc R U . . .
H4B H 0.833674 0.102910 0.128374 0.036 Uiso 1 1 calc R U . . .
B4 B 0.1349(2) 0.81148(16) 0.18013(9) 0.0251(4) Uani 1 1 d . . . . .
H4 H 0.032253 0.803249 0.183375 0.030 Uiso 1 1 calc R U . . .
N5 N 0.93387(14) 0.45635(12) 0.14199(6) 0.0262(3) Uani 1 1 d . . . . .
C5 C 0.68684(16) 0.53620(13) 0.28585(7) 0.0210(3) Uani 1 1 d . . . . .
B5 B 0.1818(2) 0.90599(16) 0.12950(9) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.108981 0.956553 0.101470 0.032 Uiso 1 1 calc R U . . .
N6 N 0.77986(16) 0.20870(13) 0.24435(7) 0.0303(3) Uani 1 1 d . . . . .
C6 C 0.59194(16) 0.54804(13) 0.24162(7) 0.0206(3) Uani 1 1 d . . . . .
B6 B 0.2915(2) 0.96140(16) 0.15944(9) 0.0266(4) Uani 1 1 d . . . . .
H6 H 0.288187 1.050233 0.153288 0.032 Uiso 1 1 calc R U . . .
N7 N 0.45851(14) 0.75887(11) 0.37616(6) 0.0231(3) Uani 1 1 d . . . . .
C7 C 0.51332(16) 0.68433(13) 0.32655(7) 0.0219(3) Uani 1 1 d . . . . .
C48 C 0.43289(17) 0.85629(13) 0.15909(7) 0.0235(3) Uani 1 1 d . . . . .
C8 C 1.11210(18) 0.22337(14) 0.24141(8) 0.0276(4) Uani 1 1 d . . . . .
B8 B 0.3594(2) 0.85429(16) 0.09997(9) 0.0269(4) Uani 1 1 d . . . . .
H8 H 0.403977 0.866629 0.051600 0.032 Uiso 1 1 calc R U . . .
C9 C 1.2113(2) 0.17766(15) 0.27928(9) 0.0343(4) Uani 1 1 d . . . . .
H9A H 1.300854 0.175665 0.256913 0.051 Uiso 1 1 calc R U . . .
H9B H 1.213413 0.101531 0.289309 0.051 Uiso 1 1 calc R U . . .
H9C H 1.186862 0.224820 0.317260 0.051 Uiso 1 1 calc R U . . .
B9 B 0.2702(2) 0.75801(16) 0.11499(9) 0.0248(4) Uani 1 1 d . . . . .
H9 H 0.263653 0.708493 0.074891 0.030 Uiso 1 1 calc R U . . .
C10 C 0.54561(16) 0.43909(13) 0.16511(7) 0.0217(3) Uani 1 1 d . . . . .
B10 B 0.27853(19) 0.69224(16) 0.18572(9) 0.0231(4) Uani 1 1 d . . . . .
H10 H 0.274346 0.604867 0.187279 0.028 Uiso 1 1 calc R U . . .
C11 C 0.57337(16) 0.43481(13) 0.10058(8) 0.0238(3) Uani 1 1 d . . . . .
B11 B 0.32987(19) 0.87839(15) 0.22814(9) 0.0238(4) Uani 1 1 d . . . . .
H11 H 0.375369 0.908216 0.263229 0.029 Uiso 1 1 calc R U . . .
C12 C 0.49888(17) 0.39071(14) 0.06904(8) 0.0270(4) Uani 1 1 d . . . . .
H12 H 0.516825 0.388782 0.025433 0.032 Uiso 1 1 calc R U . . .
B12 B 0.42437(19) 0.72996(16) 0.14535(9) 0.0239(4) Uani 1 1 d . . . . .
H12A H 0.528037 0.667861 0.129369 0.029 Uiso 1 1 calc R U . . .
C13 C 0.39931(18) 0.34948(14) 0.09923(8) 0.0287(4) Uani 1 1 d . . . . .
C14 C 0.37228(17) 0.35620(14) 0.16311(8) 0.0275(4) Uani 1 1 d . . . . .
H14 H 0.302766 0.330160 0.184477 0.033 Uiso 1 1 calc R U . . .
C15 C 0.44342(17) 0.39967(13) 0.19680(8) 0.0241(3) Uani 1 1 d . . . . .
C16 C 0.99276(18) 0.51382(15) 0.12221(8) 0.0274(4) Uani 1 1 d . . . . .
C17 C 1.0689(2) 0.58653(17) 0.09849(9) 0.0389(5) Uani 1 1 d . . . . .
H17A H 1.062999 0.599266 0.055404 0.058 Uiso 1 1 calc R U . . .
H17B H 1.163970 0.551292 0.101498 0.058 Uiso 1 1 calc R U . . .
H17C H 1.031478 0.658307 0.122518 0.058 Uiso 1 1 calc R U . . .
C18 C 0.7853(2) 0.12293(16) 0.26290(9) 0.0336(4) Uani 1 1 d . . . . .
C19 C 0.7935(3) 0.01336(18) 0.28657(11) 0.0476(5) Uani 1 1 d . . . . .
H19A H 0.803013 -0.039421 0.252651 0.071 Uiso 1 1 calc R U . . .
H19B H 0.710876 0.019703 0.316781 0.071 Uiso 1 1 calc R U . . .
H19C H 0.872145 -0.013817 0.306192 0.071 Uiso 1 1 calc R U . . .
C20 C 0.87474(16) 0.43737(13) 0.32794(7) 0.0231(3) Uani 1 1 d . . . . .
C21 C 0.84273(18) 0.37468(14) 0.37777(8) 0.0267(4) Uani 1 1 d . . . . .
C22 C 0.92503(19) 0.34969(15) 0.42121(8) 0.0305(4) Uani 1 1 d . . . . .
H22 H 0.904909 0.306080 0.454417 0.037 Uiso 1 1 calc R U . . .
C23 C 1.03499(19) 0.38630(15) 0.41756(8) 0.0321(4) Uani 1 1 d . . . . .
C24 C 1.06040(18) 0.45259(15) 0.36954(8) 0.0302(4) Uani 1 1 d . . . . .
H24 H 1.133505 0.480853 0.367365 0.036 Uiso 1 1 calc R U . . .
C25 C 0.98176(17) 0.47899(14) 0.32434(8) 0.0262(4) Uani 1 1 d . . . . .
C26 C 0.36673(16) 0.72404(13) 0.23090(7) 0.0226(3) Uani 1 1 d . . . . .
C27 C 0.59473(19) 0.60370(15) 0.46956(8) 0.0308(4) Uani 1 1 d . . . . .
H27A H 0.526543 0.570751 0.463015 0.046 Uiso 1 1 calc R U . . .
H27B H 0.588758 0.614990 0.513720 0.046 Uiso 1 1 calc R U . . .
H27C H 0.685184 0.553141 0.450979 0.046 Uiso 1 1 calc R U . . .
C28 C 0.68334(17) 0.47351(14) 0.06419(8) 0.0273(4) Uani 1 1 d . . . . .
H28A H 0.756563 0.408806 0.042437 0.041 Uiso 1 1 calc R U . . .
H28B H 0.718892 0.510737 0.092079 0.041 Uiso 1 1 calc R U . . .
H28C H 0.646137 0.526188 0.034375 0.041 Uiso 1 1 calc R U . . .
C29 C 0.3260(2) 0.29542(17) 0.06415(10) 0.0400(5) Uani 1 1 d . . . . .
H29A H 0.284468 0.347557 0.035061 0.060 Uiso 1 1 calc R U . . .
H29B H 0.255502 0.276518 0.092935 0.060 Uiso 1 1 calc R U . . .
H29C H 0.390555 0.227067 0.041645 0.060 Uiso 1 1 calc R U . . .
C30 C 0.41117(19) 0.40119(16) 0.26588(8) 0.0316(4) Uani 1 1 d . . . . .
H30A H 0.350103 0.357978 0.278806 0.047 Uiso 1 1 calc R U . . .
H30B H 0.367349 0.478688 0.282657 0.047 Uiso 1 1 calc R U . . .
H30C H 0.495095 0.367908 0.281130 0.047 Uiso 1 1 calc R U . . .
C31 C 0.71836(19) 0.33948(15) 0.38596(8) 0.0317(4) Uani 1 1 d . . . . .
H31A H 0.639985 0.404008 0.381514 0.048 Uiso 1 1 calc R U . . .
H31B H 0.701986 0.311201 0.426928 0.048 Uiso 1 1 calc R U . . .
H31C H 0.732307 0.280359 0.354743 0.048 Uiso 1 1 calc R U . . .
C32 C 1.1239(2) 0.35692(19) 0.46481(9) 0.0440(5) Uani 1 1 d . . . . .
H32A H 1.162791 0.275312 0.465242 0.066 Uiso 1 1 calc R U . . .
H32B H 1.069546 0.387284 0.505458 0.066 Uiso 1 1 calc R U . . .
H32C H 1.196968 0.389117 0.454367 0.066 Uiso 1 1 calc R U . . .
C33 C 1.0133(2) 0.55207(16) 0.27375(9) 0.0333(4) Uani 1 1 d . . . . .
H33A H 1.067558 0.504950 0.237011 0.050 Uiso 1 1 calc R U . . .
H33B H 1.064289 0.596486 0.287048 0.050 Uiso 1 1 calc R U . . .
H33C H 0.928637 0.602333 0.264259 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6971(3) 0.8514(3) 0.07256(10) 0.0607(7) Uani 1 1 d . . . . .
H34A H 0.714989 0.773537 0.058897 0.091 Uiso 1 1 calc R U . . .
H34B H 0.783121 0.865075 0.070788 0.091 Uiso 1 1 calc R U . . .
H34C H 0.644888 0.901766 0.045703 0.091 Uiso 1 1 calc R U . . .
C35 C 0.31944(17) 0.83057(14) 0.38857(7) 0.0237(3) Uani 1 1 d . . . . .
C36 C 0.21619(17) 0.78368(14) 0.40414(8) 0.0263(4) Uani 1 1 d . . . . .
C37 C 0.08200(18) 0.85521(15) 0.41735(8) 0.0300(4) Uani 1 1 d . . . . .
H37 H 0.011100 0.823941 0.426844 0.036 Uiso 1 1 calc R U . . .
C38 C 0.04973(18) 0.97025(16) 0.41697(8) 0.0323(4) Uani 1 1 d . . . . .
C39 C 0.15451(19) 1.01495(15) 0.40436(8) 0.0306(4) Uani 1 1 d . . . . .
H39 H 0.133205 1.094017 0.405851 0.037 Uiso 1 1 calc R U . . .
C40 C 0.28987(18) 0.94739(14) 0.38959(8) 0.0259(4) Uani 1 1 d . . . . .
C41 C 0.45908(19) 0.84416(15) 0.49875(8) 0.0317(4) Uani 1 1 d . . . . .
H41A H 0.442173 0.920490 0.484956 0.047 Uiso 1 1 calc R U . . .
H41B H 0.507899 0.834616 0.532650 0.047 Uiso 1 1 calc R U . . .
H41C H 0.372578 0.831172 0.512761 0.047 Uiso 1 1 calc R U . . .
C42 C 0.72048(19) 0.77702(16) 0.40322(9) 0.0334(4) Uani 1 1 d . . . . .
H42A H 0.799414 0.708583 0.396969 0.050 Uiso 1 1 calc R U . . .
H42B H 0.730995 0.828846 0.432870 0.050 Uiso 1 1 calc R U . . .
H42C H 0.713119 0.812477 0.364052 0.050 Uiso 1 1 calc R U . . .
C43 C 0.5722(2) 1.02529(17) 0.17783(11) 0.0435(5) Uani 1 1 d . . . . .
H43A H 0.660002 1.036368 0.174777 0.065 Uiso 1 1 calc R U . . .
H43B H 0.522689 1.040121 0.220522 0.065 Uiso 1 1 calc R U . . .
H43C H 0.519564 1.076779 0.151543 0.065 Uiso 1 1 calc R U . . .
C44 C 0.70451(19) 0.78305(16) 0.20208(10) 0.0379(4) Uani 1 1 d . . . . .
H44A H 0.718118 0.704981 0.190408 0.057 Uiso 1 1 calc R U . . .
H44B H 0.658097 0.799881 0.245162 0.057 Uiso 1 1 calc R U . . .
H44C H 0.792518 0.794600 0.196749 0.057 Uiso 1 1 calc R U . . .
C45 C 0.24579(19) 0.65923(15) 0.40492(9) 0.0325(4) Uani 1 1 d . . . . .
H45A H 0.271707 0.626858 0.362653 0.049 Uiso 1 1 calc R U . . .
H45B H 0.164809 0.643338 0.426045 0.049 Uiso 1 1 calc R U . . .
H45C H 0.320154 0.626283 0.426553 0.049 Uiso 1 1 calc R U . . .
C46 C -0.0958(2) 1.04590(18) 0.43039(9) 0.0403(5) Uani 1 1 d . . . . .
H46A H -0.110886 1.099544 0.398239 0.061 Uiso 1 1 calc R U . . .
H46B H -0.115520 1.086527 0.470266 0.061 Uiso 1 1 calc R U . . .
H46C H -0.155494 1.000790 0.431409 0.061 Uiso 1 1 calc R U . . .
C47 C 0.39978(19) 0.99972(14) 0.37357(8) 0.0300(4) Uani 1 1 d . . . . .
H47A H 0.446355 0.978393 0.330777 0.045 Uiso 1 1 calc R U . . .
H47B H 0.464895 0.973350 0.400646 0.045 Uiso 1 1 calc R U . . .
H47C H 0.359509 1.081420 0.378881 0.045 Uiso 1 1 calc R U . . .


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 N7 1.8160(15) . ?
Si1 C27 1.8640(18) . ?
Si1 C42 1.8715(19) . ?
Si1 C41 1.8782(18) . ?
Mg1 O1 2.0977(12) . ?
Mg1 N1 2.1404(14) . ?
Mg1 N4 2.1439(14) . ?
Mg1 N3 2.1468(15) . ?
Mg1 N5 2.2033(16) . ?
Mg1 N6 2.2406(16) . ?
O1 C4 1.442(2) . ?
O1 C1 1.458(2) . ?
N1 C5 1.301(2) . ?
N1 C20 1.438(2) . ?
C1 C2 1.524(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
B1 C26 1.485(2) . ?
B1 C6 1.561(2) . ?
B1 C7 1.601(2) . ?
Si2 C34 1.849(2) . ?
Si2 C48 1.8573(18) . ?
Si2 C44 1.867(2) . ?
Si2 C43 1.868(2) . ?
N2 C7 1.356(2) . ?
N2 C5 1.357(2) . ?
C2 C3 1.533(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
B2 C26 1.625(2) . ?
B2 B3 1.778(3) . ?
B2 B4 1.791(3) . ?
B2 B10 1.818(3) . ?
B2 B11 1.837(3) . ?
B2 H2 1.1200 . ?
N3 C8 1.133(2) . ?
C3 C4 1.503(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
B3 B6 1.767(3) . ?
B3 B4 1.789(3) . ?
B3 B5 1.798(3) . ?
B3 B11 1.824(3) . ?
B3 H3 1.1200 . ?
N4 C6 1.319(2) . ?
N4 C10 1.428(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
B4 B5 1.758(3) . ?
B4 B10 1.790(3) . ?
B4 B9 1.794(3) . ?
B4 H4 1.1200 . ?
N5 C16 1.140(2) . ?
C5 C6 1.513(2) . ?
B5 B6 1.772(3) . ?
B5 B8 1.779(3) . ?
B5 B9 1.801(3) . ?
B5 H5 1.1200 . ?
N6 C18 1.144(2) . ?
B6 C48 1.652(2) . ?
B6 B8 1.771(3) . ?
B6 B11 1.878(3) . ?
B6 H6 1.1200 . ?
N7 C7 1.364(2) . ?
N7 C35 1.439(2) . ?
C48 B8 1.658(3) . ?
C48 B12 1.663(2) . ?
C48 B11 1.673(2) . ?
C8 C9 1.447(3) . ?
B8 B9 1.765(3) . ?
B8 B12 1.870(3) . ?
B8 H8 1.1200 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
B9 B10 1.775(3) . ?
B9 B12 1.822(3) . ?
B9 H9 1.1200 . ?
C10 C11 1.405(2) . ?
C10 C15 1.407(2) . ?
B10 C26 1.633(2) . ?
B10 B12 1.840(3) . ?
B10 H10 1.1200 . ?
C11 C12 1.393(2) . ?
C11 C28 1.506(2) . ?
B11 C26 1.864(2) . ?
B11 H11 1.1200 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
B12 C26 1.891(2) . ?
B12 H12A 1.1200 . ?
C13 C14 1.391(3) . ?
C13 C29 1.508(2) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C30 1.506(2) . ?
C16 C17 1.447(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.459(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.392(2) . ?
C20 C21 1.409(2) . ?
C21 C22 1.393(2) . ?
C21 C31 1.509(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 C32 1.511(3) . ?
C24 C25 1.399(2) . ?
C24 H24 0.9500 . ?
C25 C33 1.506(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.398(2) . ?
C35 C40 1.406(2) . ?
C36 C37 1.397(2) . ?
C36 C45 1.502(2) . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(3) . ?
C38 C46 1.507(2) . ?
C39 C40 1.393(2) . ?
C39 H39 0.9500 . ?
C40 C47 1.508(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
N7 Si1 C27 113.67(8) . . ?
N7 Si1 C42 111.26(8) . . ?
C27 Si1 C42 114.36(9) . . ?
N7 Si1 C41 105.52(7) . . ?
C27 Si1 C41 103.02(8) . . ?
C42 Si1 C41 108.11(9) . . ?
O1 Mg1 N1 179.31(5) . . ?
O1 Mg1 N4 100.93(5) . . ?
N1 Mg1 N4 78.42(5) . . ?
O1 Mg1 N3 91.83(5) . . ?
N1 Mg1 N3 88.82(6) . . ?
N4 Mg1 N3 167.12(6) . . ?
O1 Mg1 N5 88.18(5) . . ?
N1 Mg1 N5 92.09(5) . . ?
N4 Mg1 N5 93.88(5) . . ?
N3 Mg1 N5 84.73(6) . . ?
O1 Mg1 N6 83.59(5) . . ?
N1 Mg1 N6 96.28(6) . . ?
N4 Mg1 N6 99.39(6) . . ?
N3 Mg1 N6 83.62(6) . . ?
N5 Mg1 N6 165.49(6) . . ?
C4 O1 C1 106.76(13) . . ?
C4 O1 Mg1 125.52(10) . . ?
C1 O1 Mg1 125.14(10) . . ?
C5 N1 C20 117.98(13) . . ?
C5 N1 Mg1 111.54(11) . . ?
C20 N1 Mg1 130.37(10) . . ?
O1 C1 C2 106.35(15) . . ?
O1 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
O1 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.6 . . ?
C26 B1 C6 128.14(15) . . ?
C26 B1 C7 131.96(15) . . ?
C6 B1 C7 98.63(13) . . ?
C34 Si2 C48 111.95(9) . . ?
C34 Si2 C44 107.92(12) . . ?
C48 Si2 C44 111.22(8) . . ?
C34 Si2 C43 108.32(12) . . ?
C48 Si2 C43 109.46(9) . . ?
C44 Si2 C43 107.84(10) . . ?
C7 N2 C5 109.14(13) . . ?
C1 C2 C3 105.24(15) . . ?
C1 C2 H2A 110.7 . . ?
C3 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
C3 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C26 B2 B3 117.96(14) . . ?
C26 B2 B4 110.30(13) . . ?
B3 B2 B4 60.18(11) . . ?
C26 B2 B10 56.29(10) . . ?
B3 B2 B10 106.77(13) . . ?
B4 B2 B10 59.44(10) . . ?
C26 B2 B11 64.84(10) . . ?
B3 B2 B11 60.58(11) . . ?
B4 B2 B11 104.05(13) . . ?
B10 B2 B11 99.69(12) . . ?
C26 B2 H2 116.3 . . ?
B3 B2 H2 117.9 . . ?
B4 B2 H2 122.6 . . ?
B10 B2 H2 127.6 . . ?
B11 B2 H2 124.9 . . ?
C8 N3 Mg1 155.68(14) . . ?
C4 C3 C2 102.10(15) . . ?
C4 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
B6 B3 B2 115.97(14) . . ?
B6 B3 B4 108.51(14) . . ?
B2 B3 B4 60.29(11) . . ?
B6 B3 B5 59.58(11) . . ?
B2 B3 B5 110.00(13) . . ?
B4 B3 B5 58.67(11) . . ?
B6 B3 B11 63.06(11) . . ?
B2 B3 B11 61.31(10) . . ?
B4 B3 B11 104.66(13) . . ?
B5 B3 B11 106.01(13) . . ?
B6 B3 H3 117.8 . . ?
B2 B3 H3 117.6 . . ?
B4 B3 H3 124.1 . . ?
B5 B3 H3 123.1 . . ?
B11 B3 H3 123.0 . . ?
C6 N4 C10 123.19(13) . . ?
C6 N4 Mg1 114.84(11) . . ?
C10 N4 Mg1 120.92(10) . . ?
O1 C4 C3 105.20(14) . . ?
O1 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
O1 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
B5 B4 B3 60.91(11) . . ?
B5 B4 B10 111.00(14) . . ?
B3 B4 B10 107.51(13) . . ?
B5 B4 B2 111.25(14) . . ?
B3 B4 B2 59.53(11) . . ?
B10 B4 B2 61.03(10) . . ?
B5 B4 B9 60.93(11) . . ?
B3 B4 B9 105.98(14) . . ?
B10 B4 B9 59.37(10) . . ?
B2 B4 B9 107.72(13) . . ?
B5 B4 H4 118.8 . . ?
B3 B4 H4 123.1 . . ?
B10 B4 H4 120.9 . . ?
B2 B4 H4 120.7 . . ?
B9 B4 H4 123.0 . . ?
C16 N5 Mg1 168.26(14) . . ?
N1 C5 N2 125.68(15) . . ?
N1 C5 C6 120.98(14) . . ?
N2 C5 C6 113.11(13) . . ?
B4 B5 B6 109.75(14) . . ?
B4 B5 B8 109.80(13) . . ?
B6 B5 B8 59.83(11) . . ?
B4 B5 B3 60.42(11) . . ?
B6 B5 B3 59.34(11) . . ?
B8 B5 B3 106.52(13) . . ?
B4 B5 B9 60.53(11) . . ?
B6 B5 B9 106.12(13) . . ?
B8 B5 B9 59.07(11) . . ?
B3 B5 B9 105.31(13) . . ?
B4 B5 H5 119.6 . . ?
B6 B5 H5 121.8 . . ?
B8 B5 H5 121.7 . . ?
B3 B5 H5 123.3 . . ?
B9 B5 H5 123.6 . . ?
C18 N6 Mg1 163.34(15) . . ?
N4 C6 C5 113.38(13) . . ?
N4 C6 B1 141.18(15) . . ?
C5 C6 B1 105.37(13) . . ?
C48 B6 B3 107.38(13) . . ?
C48 B6 B8 57.81(10) . . ?
B3 B6 B8 108.24(14) . . ?
C48 B6 B5 106.76(13) . . ?
B3 B6 B5 61.08(11) . . ?
B8 B6 B5 60.29(11) . . ?
C48 B6 B11 56.14(10) . . ?
B3 B6 B11 59.94(11) . . ?
B8 B6 B11 100.84(12) . . ?
B5 B6 B11 104.80(13) . . ?
C48 B6 H6 123.4 . . ?
B3 B6 H6 120.2 . . ?
B8 B6 H6 124.0 . . ?
B5 B6 H6 121.7 . . ?
B11 B6 H6 126.3 . . ?
C7 N7 C35 122.93(14) . . ?
C7 N7 Si1 114.39(11) . . ?
C35 N7 Si1 121.57(11) . . ?
N2 C7 N7 109.26(14) . . ?
N2 C7 B1 113.42(13) . . ?
N7 C7 B1 137.32(15) . . ?
B6 C48 B8 64.68(11) . . ?
B6 C48 B12 115.03(14) . . ?
B8 C48 B12 68.54(11) . . ?
B6 C48 B11 68.77(11) . . ?
B8 C48 B11 115.24(14) . . ?
B12 C48 B11 94.98(12) . . ?
B6 C48 Si2 122.18(12) . . ?
B8 C48 Si2 123.76(12) . . ?
B12 C48 Si2 120.66(11) . . ?
B11 C48 Si2 118.40(11) . . ?
N3 C8 C9 178.4(2) . . ?
C48 B8 B9 107.05(14) . . ?
C48 B8 B6 57.51(10) . . ?
B9 B8 B6 107.72(14) . . ?
C48 B8 B5 106.17(14) . . ?
B9 B8 B5 61.08(11) . . ?
B6 B8 B5 59.87(11) . . ?
C48 B8 B12 55.87(10) . . ?
B9 B8 B12 60.07(11) . . ?
B6 B8 B12 100.34(13) . . ?
B5 B8 B12 104.73(13) . . ?
C48 B8 H8 123.8 . . ?
B9 B8 H8 120.3 . . ?
B6 B8 H8 124.5 . . ?
B5 B8 H8 121.9 . . ?
B12 B8 H8 126.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
B8 B9 B10 115.99(14) . . ?
B8 B9 B4 108.80(13) . . ?
B10 B9 B4 60.20(10) . . ?
B8 B9 B5 59.85(11) . . ?
B10 B9 B5 109.69(13) . . ?
B4 B9 B5 58.54(11) . . ?
B8 B9 B12 62.83(11) . . ?
B10 B9 B12 61.51(11) . . ?
B4 B9 B12 104.84(13) . . ?
B5 B9 B12 105.86(13) . . ?
B8 B9 H9 117.7 . . ?
B10 B9 H9 117.7 . . ?
B4 B9 H9 123.9 . . ?
B5 B9 H9 123.2 . . ?
B12 B9 H9 123.0 . . ?
C11 C10 C15 119.96(15) . . ?
C11 C10 N4 121.08(15) . . ?
C15 C10 N4 118.12(14) . . ?
C26 B10 B9 118.49(14) . . ?
C26 B10 B4 110.00(13) . . ?
B9 B10 B4 60.43(11) . . ?
C26 B10 B2 55.86(10) . . ?
B9 B10 B2 107.37(13) . . ?
B4 B10 B2 59.53(10) . . ?
C26 B10 B12 65.67(11) . . ?
B9 B10 B12 60.51(11) . . ?
B4 B10 B12 104.28(13) . . ?
B2 B10 B12 100.41(12) . . ?
C26 B10 H10 116.2 . . ?
B9 B10 H10 117.6 . . ?
B4 B10 H10 122.7 . . ?
B2 B10 H10 127.4 . . ?
B12 B10 H10 124.4 . . ?
C12 C11 C10 118.95(16) . . ?
C12 C11 C28 118.71(15) . . ?
C10 C11 C28 122.33(15) . . ?
C48 B11 B3 103.96(13) . . ?
C48 B11 B2 119.92(13) . . ?
B3 B11 B2 58.11(10) . . ?
C48 B11 C26 88.57(11) . . ?
B3 B11 C26 104.54(12) . . ?
B2 B11 C26 52.08(9) . . ?
C48 B11 B6 55.09(10) . . ?
B3 B11 B6 57.00(10) . . ?
B2 B11 B6 108.01(13) . . ?
C26 B11 B6 124.82(13) . . ?
C48 B11 H11 110.8 . . ?
B3 B11 H11 130.9 . . ?
B2 B11 H11 123.6 . . ?
C26 B11 H11 109.8 . . ?
B6 B11 H11 120.8 . . ?
C13 C12 C11 122.16(16) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C48 B12 B9 104.27(13) . . ?
C48 B12 B10 119.59(13) . . ?
B9 B12 B10 57.98(10) . . ?
C48 B12 B8 55.59(10) . . ?
B9 B12 B8 57.10(10) . . ?
B10 B12 B8 108.01(13) . . ?
C48 B12 C26 87.97(11) . . ?
B9 B12 C26 104.17(12) . . ?
B10 B12 C26 51.90(9) . . ?
B8 B12 C26 124.63(13) . . ?
C48 B12 H12A 110.8 . . ?
B9 B12 H12A 130.8 . . ?
B10 B12 H12A 123.7 . . ?
B8 B12 H12A 120.6 . . ?
C26 B12 H12A 110.3 . . ?
C12 C13 C14 117.81(16) . . ?
C12 C13 C29 121.26(17) . . ?
C14 C13 C29 120.90(17) . . ?
C15 C14 C13 122.31(16) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C10 118.80(15) . . ?
C14 C15 C30 119.30(15) . . ?
C10 C15 C30 121.89(15) . . ?
N5 C16 C17 178.53(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 C19 179.5(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 120.41(15) . . ?
C25 C20 N1 121.02(15) . . ?
C21 C20 N1 118.49(15) . . ?
C22 C21 C20 118.70(17) . . ?
C22 C21 C31 120.17(16) . . ?
C20 C21 C31 121.07(15) . . ?
C23 C22 C21 122.09(17) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 118.00(16) . . ?
C22 C23 C32 121.15(18) . . ?
C24 C23 C32 120.84(18) . . ?
C23 C24 C25 122.10(17) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C20 C25 C24 118.57(16) . . ?
C20 C25 C33 121.70(15) . . ?
C24 C25 C33 119.73(16) . . ?
B1 C26 B2 137.47(15) . . ?
B1 C26 B10 133.86(14) . . ?
B2 C26 B10 67.85(11) . . ?
B1 C26 B11 119.98(13) . . ?
B2 C26 B11 63.08(10) . . ?
B10 C26 B11 105.83(12) . . ?
B1 C26 B12 116.61(13) . . ?
B2 C26 B12 105.89(13) . . ?
B10 C26 B12 62.43(10) . . ?
B11 C26 B12 81.84(10) . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C28 H28A 109.5 . . ?
C11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C11 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C29 H29A 109.5 . . ?
C13 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C13 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C30 H30A 109.5 . . ?
C15 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C15 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 120.88(15) . . ?
C36 C35 N7 119.62(15) . . ?
C40 C35 N7 119.31(15) . . ?
C37 C36 C35 118.58(16) . . ?
C37 C36 C45 119.63(16) . . ?
C35 C36 C45 121.76(15) . . ?
C38 C37 C36 121.73(17) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C39 118.53(16) . . ?
C37 C38 C46 120.90(18) . . ?
C39 C38 C46 120.56(17) . . ?
C38 C39 C40 122.03(16) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C35 118.13(16) . . ?
C39 C40 C47 120.10(16) . . ?
C35 C40 C47 121.74(15) . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C45 H45A 109.5 . . ?
C36 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C36 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46A 109.5 . . ?
C38 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C38 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
C4 O1 C1 C2 20.94(19) . . . . ?
Mg1 O1 C1 C2 -176.50(11) . . . . ?
O1 C1 C2 C3 2.5(2) . . . . ?
C1 C2 C3 C4 -23.52(19) . . . . ?
C26 B2 B3 B6 1.2(2) . . . . ?
B4 B2 B3 B6 -97.38(16) . . . . ?
B10 B2 B3 B6 -59.09(18) . . . . ?
B11 B2 B3 B6 32.73(14) . . . . ?
C26 B2 B3 B4 98.54(16) . . . . ?
B10 B2 B3 B4 38.29(12) . . . . ?
B11 B2 B3 B4 130.12(13) . . . . ?
C26 B2 B3 B5 66.19(19) . . . . ?
B4 B2 B3 B5 -32.34(13) . . . . ?
B10 B2 B3 B5 5.95(18) . . . . ?
B11 B2 B3 B5 97.78(14) . . . . ?
C26 B2 B3 B11 -31.58(14) . . . . ?
B4 B2 B3 B11 -130.12(13) . . . . ?
B10 B2 B3 B11 -91.83(13) . . . . ?
C1 O1 C4 C3 -36.82(18) . . . . ?
Mg1 O1 C4 C3 160.70(11) . . . . ?
C2 C3 C4 O1 36.92(17) . . . . ?
B6 B3 B4 B5 -34.02(13) . . . . ?
B2 B3 B4 B5 -143.95(14) . . . . ?
B11 B3 B4 B5 -100.05(14) . . . . ?
B6 B3 B4 B10 70.71(16) . . . . ?
B2 B3 B4 B10 -39.21(13) . . . . ?
B5 B3 B4 B10 104.74(15) . . . . ?
B11 B3 B4 B10 4.69(17) . . . . ?
B6 B3 B4 B2 109.92(15) . . . . ?
B5 B3 B4 B2 143.95(14) . . . . ?
B11 B3 B4 B2 43.90(12) . . . . ?
B6 B3 B4 B9 8.45(17) . . . . ?
B2 B3 B4 B9 -101.47(14) . . . . ?
B5 B3 B4 B9 42.47(12) . . . . ?
B11 B3 B4 B9 -57.58(16) . . . . ?
C26 B2 B4 B5 -77.87(17) . . . . ?
B3 B2 B4 B5 33.49(13) . . . . ?
B10 B2 B4 B5 -102.95(15) . . . . ?
B11 B2 B4 B5 -9.87(17) . . . . ?
C26 B2 B4 B3 -111.36(15) . . . . ?
B10 B2 B4 B3 -136.45(14) . . . . ?
B11 B2 B4 B3 -43.36(12) . . . . ?
C26 B2 B4 B10 25.09(13) . . . . ?
B3 B2 B4 B10 136.45(14) . . . . ?
B11 B2 B4 B10 93.08(13) . . . . ?
C26 B2 B4 B9 -12.89(18) . . . . ?
B3 B2 B4 B9 98.47(15) . . . . ?
B10 B2 B4 B9 -37.98(12) . . . . ?
B11 B2 B4 B9 55.10(15) . . . . ?
C20 N1 C5 N2 2.7(2) . . . . ?
Mg1 N1 C5 N2 179.29(13) . . . . ?
C20 N1 C5 C6 -171.33(14) . . . . ?
Mg1 N1 C5 C6 5.23(18) . . . . ?
C7 N2 C5 N1 -175.55(15) . . . . ?
C7 N2 C5 C6 -1.09(18) . . . . ?
B3 B4 B5 B6 34.22(13) . . . . ?
B10 B4 B5 B6 -64.71(17) . . . . ?
B2 B4 B5 B6 1.25(18) . . . . ?
B9 B4 B5 B6 -97.82(15) . . . . ?
B3 B4 B5 B8 98.23(15) . . . . ?
B10 B4 B5 B8 -0.70(19) . . . . ?
B2 B4 B5 B8 65.26(17) . . . . ?
B9 B4 B5 B8 -33.80(13) . . . . ?
B10 B4 B5 B3 -98.93(15) . . . . ?
B2 B4 B5 B3 -32.97(13) . . . . ?
B9 B4 B5 B3 -132.04(14) . . . . ?
B3 B4 B5 B9 132.04(14) . . . . ?
B10 B4 B5 B9 33.10(13) . . . . ?
B2 B4 B5 B9 99.06(14) . . . . ?
B6 B3 B5 B4 142.03(14) . . . . ?
B2 B3 B5 B4 32.96(13) . . . . ?
B11 B3 B5 B4 97.67(14) . . . . ?
B2 B3 B5 B6 -109.07(15) . . . . ?
B4 B3 B5 B6 -142.03(14) . . . . ?
B11 B3 B5 B6 -44.35(12) . . . . ?
B6 B3 B5 B8 38.26(13) . . . . ?
B2 B3 B5 B8 -70.81(17) . . . . ?
B4 B3 B5 B8 -103.76(14) . . . . ?
B11 B3 B5 B8 -6.09(17) . . . . ?
B6 B3 B5 B9 99.93(14) . . . . ?
B2 B3 B5 B9 -9.14(18) . . . . ?
B4 B3 B5 B9 -42.10(12) . . . . ?
B11 B3 B5 B9 55.57(16) . . . . ?
C10 N4 C6 C5 160.38(14) . . . . ?
Mg1 N4 C6 C5 -7.96(17) . . . . ?
C10 N4 C6 B1 -15.9(3) . . . . ?
Mg1 N4 C6 B1 175.80(18) . . . . ?
N1 C5 C6 N4 1.8(2) . . . . ?
N2 C5 C6 N4 -172.96(13) . . . . ?
N1 C5 C6 B1 179.35(14) . . . . ?
N2 C5 C6 B1 4.60(18) . . . . ?
C26 B1 C6 N4 -20.7(3) . . . . ?
C7 B1 C6 N4 171.0(2) . . . . ?
C26 B1 C6 C5 162.85(17) . . . . ?
C7 B1 C6 C5 -5.40(15) . . . . ?
B2 B3 B6 C48 -1.0(2) . . . . ?
B4 B3 B6 C48 -66.26(17) . . . . ?
B5 B3 B6 C48 -99.92(14) . . . . ?
B11 B3 B6 C48 31.16(12) . . . . ?
B2 B3 B6 B8 60.03(18) . . . . ?
B4 B3 B6 B8 -5.24(18) . . . . ?
B5 B3 B6 B8 -38.90(13) . . . . ?
B11 B3 B6 B8 92.18(14) . . . . ?
B2 B3 B6 B5 98.93(15) . . . . ?
B4 B3 B6 B5 33.66(13) . . . . ?
B11 B3 B6 B5 131.08(13) . . . . ?
B2 B3 B6 B11 -32.15(13) . . . . ?
B4 B3 B6 B11 -97.42(14) . . . . ?
B5 B3 B6 B11 -131.08(13) . . . . ?
B4 B5 B6 C48 66.31(17) . . . . ?
B8 B5 B6 C48 -35.67(13) . . . . ?
B3 B5 B6 C48 100.95(14) . . . . ?
B9 B5 B6 C48 2.44(18) . . . . ?
B4 B5 B6 B3 -34.65(13) . . . . ?
B8 B5 B6 B3 -136.63(14) . . . . ?
B9 B5 B6 B3 -98.52(14) . . . . ?
B4 B5 B6 B8 101.98(15) . . . . ?
B3 B5 B6 B8 136.63(14) . . . . ?
B9 B5 B6 B8 38.11(13) . . . . ?
B4 B5 B6 B11 7.79(17) . . . . ?
B8 B5 B6 B11 -94.19(13) . . . . ?
B3 B5 B6 B11 42.44(12) . . . . ?
B9 B5 B6 B11 -56.08(16) . . . . ?
C27 Si1 N7 C7 -62.93(14) . . . . ?
C42 Si1 N7 C7 67.90(13) . . . . ?
C41 Si1 N7 C7 -175.08(12) . . . . ?
C27 Si1 N7 C35 105.38(13) . . . . ?
C42 Si1 N7 C35 -123.79(13) . . . . ?
C41 Si1 N7 C35 -6.77(15) . . . . ?
C5 N2 C7 N7 176.05(13) . . . . ?
C5 N2 C7 B1 -2.96(19) . . . . ?
C35 N7 C7 N2 -168.51(14) . . . . ?
Si1 N7 C7 N2 -0.38(17) . . . . ?
C35 N7 C7 B1 10.1(3) . . . . ?
Si1 N7 C7 B1 178.28(16) . . . . ?
C26 B1 C7 N2 -162.16(17) . . . . ?
C6 B1 C7 N2 5.39(18) . . . . ?
C26 B1 C7 N7 19.2(3) . . . . ?
C6 B1 C7 N7 -173.23(18) . . . . ?
B3 B6 C48 B8 100.98(15) . . . . ?
B5 B6 C48 B8 36.76(13) . . . . ?
B11 B6 C48 B8 133.62(14) . . . . ?
B3 B6 C48 B12 52.86(18) . . . . ?
B8 B6 C48 B12 -48.12(14) . . . . ?
B5 B6 C48 B12 -11.35(19) . . . . ?
B11 B6 C48 B12 85.50(14) . . . . ?
B3 B6 C48 B11 -32.64(13) . . . . ?
B8 B6 C48 B11 -133.62(14) . . . . ?
B5 B6 C48 B11 -96.85(14) . . . . ?
B3 B6 C48 Si2 -143.63(12) . . . . ?
B8 B6 C48 Si2 115.39(15) . . . . ?
B5 B6 C48 Si2 152.15(12) . . . . ?
B11 B6 C48 Si2 -111.00(14) . . . . ?
C34 Si2 C48 B6 -97.50(17) . . . . ?
C44 Si2 C48 B6 141.68(14) . . . . ?
C43 Si2 C48 B6 22.62(16) . . . . ?
C34 Si2 C48 B8 -18.28(18) . . . . ?
C44 Si2 C48 B8 -139.11(14) . . . . ?
C43 Si2 C48 B8 101.83(15) . . . . ?
C34 Si2 C48 B12 65.09(17) . . . . ?
C44 Si2 C48 B12 -55.73(15) . . . . ?
C43 Si2 C48 B12 -174.79(13) . . . . ?
C34 Si2 C48 B11 -179.10(15) . . . . ?
C44 Si2 C48 B11 60.08(14) . . . . ?
C43 Si2 C48 B11 -58.98(15) . . . . ?
B6 C48 B8 B9 -100.50(15) . . . . ?
B12 C48 B8 B9 33.04(13) . . . . ?
B11 C48 B8 B9 -52.25(18) . . . . ?
Si2 C48 B8 B9 146.39(12) . . . . ?
B12 C48 B8 B6 133.54(14) . . . . ?
B11 C48 B8 B6 48.25(14) . . . . ?
Si2 C48 B8 B6 -113.11(15) . . . . ?
B6 C48 B8 B5 -36.46(13) . . . . ?
B12 C48 B8 B5 97.08(14) . . . . ?
B11 C48 B8 B5 11.79(18) . . . . ?
Si2 C48 B8 B5 -149.57(12) . . . . ?
B6 C48 B8 B12 -133.54(14) . . . . ?
B11 C48 B8 B12 -85.29(14) . . . . ?
Si2 C48 B8 B12 113.35(14) . . . . ?
B3 B6 B8 C48 -99.45(15) . . . . ?
B5 B6 B8 C48 -138.71(14) . . . . ?
B11 B6 B8 C48 -37.74(12) . . . . ?
C48 B6 B8 B9 99.28(15) . . . . ?
B3 B6 B8 B9 -0.17(18) . . . . ?
B5 B6 B8 B9 -39.43(13) . . . . ?
B11 B6 B8 B9 61.54(16) . . . . ?
C48 B6 B8 B5 138.71(14) . . . . ?
B3 B6 B8 B5 39.26(13) . . . . ?
B11 B6 B8 B5 100.97(14) . . . . ?
C48 B6 B8 B12 37.59(12) . . . . ?
B3 B6 B8 B12 -61.87(16) . . . . ?
B5 B6 B8 B12 -101.13(14) . . . . ?
B11 B6 B8 B12 -0.16(15) . . . . ?
B4 B5 B8 C48 -66.48(17) . . . . ?
B6 B5 B8 C48 35.41(12) . . . . ?
B3 B5 B8 C48 -2.62(17) . . . . ?
B9 B5 B8 C48 -100.86(14) . . . . ?
B4 B5 B8 B9 34.38(13) . . . . ?
B6 B5 B8 B9 136.28(14) . . . . ?
B3 B5 B8 B9 98.24(14) . . . . ?
B4 B5 B8 B6 -101.90(15) . . . . ?
B3 B5 B8 B6 -38.04(12) . . . . ?
B9 B5 B8 B6 -136.28(14) . . . . ?
B4 B5 B8 B12 -8.34(17) . . . . ?
B6 B5 B8 B12 93.56(14) . . . . ?
B3 B5 B8 B12 55.52(16) . . . . ?
B9 B5 B8 B12 -42.72(12) . . . . ?
C48 B8 B9 B10 0.77(19) . . . . ?
B6 B8 B9 B10 -59.77(18) . . . . ?
B5 B8 B9 B10 -98.64(15) . . . . ?
B12 B8 B9 B10 32.15(13) . . . . ?
C48 B8 B9 B4 66.05(17) . . . . ?
B6 B8 B9 B4 5.51(18) . . . . ?
B5 B8 B9 B4 -33.36(13) . . . . ?
B12 B8 B9 B4 97.43(14) . . . . ?
C48 B8 B9 B5 99.41(15) . . . . ?
B6 B8 B9 B5 38.87(13) . . . . ?
B12 B8 B9 B5 130.79(13) . . . . ?
C48 B8 B9 B12 -31.39(12) . . . . ?
B6 B8 B9 B12 -91.92(14) . . . . ?
B5 B8 B9 B12 -130.79(13) . . . . ?
B5 B4 B9 B8 33.88(13) . . . . ?
B3 B4 B9 B8 -8.59(17) . . . . ?
B10 B4 B9 B8 -109.79(15) . . . . ?
B2 B4 B9 B8 -71.05(16) . . . . ?
B5 B4 B9 B10 143.66(14) . . . . ?
B3 B4 B9 B10 101.20(14) . . . . ?
B2 B4 B9 B10 38.73(12) . . . . ?
B3 B4 B9 B5 -42.47(12) . . . . ?
B10 B4 B9 B5 -143.66(14) . . . . ?
B2 B4 B9 B5 -104.93(15) . . . . ?
B5 B4 B9 B12 99.75(14) . . . . ?
B3 B4 B9 B12 57.29(16) . . . . ?
B10 B4 B9 B12 -43.91(12) . . . . ?
B2 B4 B9 B12 -5.18(17) . . . . ?
B4 B5 B9 B8 -142.39(14) . . . . ?
B6 B5 B9 B8 -38.47(13) . . . . ?
B3 B5 B9 B8 -100.35(14) . . . . ?
B4 B5 B9 B10 -33.10(13) . . . . ?
B6 B5 B9 B10 70.83(17) . . . . ?
B8 B5 B9 B10 109.29(15) . . . . ?
B3 B5 B9 B10 8.94(18) . . . . ?
B6 B5 B9 B4 103.93(15) . . . . ?
B8 B5 B9 B4 142.39(14) . . . . ?
B3 B5 B9 B4 42.04(13) . . . . ?
B4 B5 B9 B12 -97.95(14) . . . . ?
B6 B5 B9 B12 5.98(17) . . . . ?
B8 B5 B9 B12 44.44(13) . . . . ?
B3 B5 B9 B12 -55.91(16) . . . . ?
C6 N4 C10 C11 123.98(17) . . . . ?
Mg1 N4 C10 C11 -68.38(17) . . . . ?
C6 N4 C10 C15 -66.5(2) . . . . ?
Mg1 N4 C10 C15 101.13(15) . . . . ?
B8 B9 B10 C26 -0.3(2) . . . . ?
B4 B9 B10 C26 -98.02(16) . . . . ?
B5 B9 B10 C26 -65.55(18) . . . . ?
B12 B9 B10 C26 32.27(14) . . . . ?
B8 B9 B10 B4 97.70(16) . . . . ?
B5 B9 B10 B4 32.47(13) . . . . ?
B12 B9 B10 B4 130.29(13) . . . . ?
B8 B9 B10 B2 59.73(18) . . . . ?
B4 B9 B10 B2 -37.97(12) . . . . ?
B5 B9 B10 B2 -5.50(18) . . . . ?
B12 B9 B10 B2 92.32(13) . . . . ?
B8 B9 B10 B12 -32.59(13) . . . . ?
B4 B9 B10 B12 -130.29(13) . . . . ?
B5 B9 B10 B12 -97.82(14) . . . . ?
B5 B4 B10 C26 78.47(17) . . . . ?
B3 B4 B10 C26 13.61(18) . . . . ?
B2 B4 B10 C26 -24.90(13) . . . . ?
B9 B4 B10 C26 112.16(15) . . . . ?
B5 B4 B10 B9 -33.69(13) . . . . ?
B3 B4 B10 B9 -98.55(15) . . . . ?
B2 B4 B10 B9 -137.06(14) . . . . ?
B5 B4 B10 B2 103.37(15) . . . . ?
B3 B4 B10 B2 38.52(13) . . . . ?
B9 B4 B10 B2 137.06(14) . . . . ?
B5 B4 B10 B12 9.55(17) . . . . ?
B3 B4 B10 B12 -55.30(16) . . . . ?
B2 B4 B10 B12 -93.82(13) . . . . ?
B9 B4 B10 B12 43.24(12) . . . . ?
B3 B2 B10 C26 112.80(15) . . . . ?
B4 B2 B10 C26 151.44(15) . . . . ?
B11 B2 B10 C26 50.77(12) . . . . ?
C26 B2 B10 B9 -113.07(15) . . . . ?
B3 B2 B10 B9 -0.26(17) . . . . ?
B4 B2 B10 B9 38.38(13) . . . . ?
B11 B2 B10 B9 -62.29(15) . . . . ?
C26 B2 B10 B4 -151.44(15) . . . . ?
B3 B2 B10 B4 -38.64(13) . . . . ?
B11 B2 B10 B4 -100.67(13) . . . . ?
C26 B2 B10 B12 -50.91(12) . . . . ?
B3 B2 B10 B12 61.90(15) . . . . ?
B4 B2 B10 B12 100.54(13) . . . . ?
B11 B2 B10 B12 -0.13(14) . . . . ?
C15 C10 C11 C12 -0.3(2) . . . . ?
N4 C10 C11 C12 169.00(14) . . . . ?
C15 C10 C11 C28 -178.71(15) . . . . ?
N4 C10 C11 C28 -9.4(2) . . . . ?
B6 C48 B11 B3 30.93(12) . . . . ?
B8 C48 B11 B3 -15.42(17) . . . . ?
B12 C48 B11 B3 -84.01(13) . . . . ?
Si2 C48 B11 B3 147.00(11) . . . . ?
B6 C48 B11 B2 91.92(16) . . . . ?
B8 C48 B11 B2 45.57(19) . . . . ?
B12 C48 B11 B2 -23.03(17) . . . . ?
Si2 C48 B11 B2 -152.01(12) . . . . ?
B6 C48 B11 C26 135.56(13) . . . . ?
B8 C48 B11 C26 89.21(14) . . . . ?
B12 C48 B11 C26 20.62(12) . . . . ?
Si2 C48 B11 C26 -108.37(12) . . . . ?
B8 C48 B11 B6 -46.34(13) . . . . ?
B12 C48 B11 B6 -114.94(13) . . . . ?
Si2 C48 B11 B6 116.07(14) . . . . ?
B6 B3 B11 C48 -30.17(12) . . . . ?
B2 B3 B11 C48 116.79(14) . . . . ?
B4 B3 B11 C48 73.43(15) . . . . ?
B5 B3 B11 C48 12.39(16) . . . . ?
B6 B3 B11 B2 -146.95(14) . . . . ?
B4 B3 B11 B2 -43.35(12) . . . . ?
B5 B3 B11 B2 -104.40(14) . . . . ?
B6 B3 B11 C26 -122.34(13) . . . . ?
B2 B3 B11 C26 24.62(11) . . . . ?
B4 B3 B11 C26 -18.74(16) . . . . ?
B5 B3 B11 C26 -79.78(15) . . . . ?
B2 B3 B11 B6 146.95(14) . . . . ?
B4 B3 B11 B6 103.60(14) . . . . ?
B5 B3 B11 B6 42.55(12) . . . . ?
C26 B2 B11 C48 61.00(15) . . . . ?
B3 B2 B11 C48 -88.27(16) . . . . ?
B4 B2 B11 C48 -45.12(18) . . . . ?
B10 B2 B11 C48 15.61(18) . . . . ?
C26 B2 B11 B3 149.26(14) . . . . ?
B4 B2 B11 B3 43.15(12) . . . . ?
B10 B2 B11 B3 103.87(13) . . . . ?
B3 B2 B11 C26 -149.26(14) . . . . ?
B4 B2 B11 C26 -106.11(13) . . . . ?
B10 B2 B11 C26 -45.39(11) . . . . ?
C26 B2 B11 B6 120.52(14) . . . . ?
B3 B2 B11 B6 -28.75(12) . . . . ?
B4 B2 B11 B6 14.40(16) . . . . ?
B10 B2 B11 B6 75.13(14) . . . . ?
B3 B6 B11 C48 143.51(14) . . . . ?
B8 B6 B11 C48 38.60(12) . . . . ?
B5 B6 B11 C48 100.48(14) . . . . ?
C48 B6 B11 B3 -143.51(14) . . . . ?
B8 B6 B11 B3 -104.91(14) . . . . ?
B5 B6 B11 B3 -43.03(12) . . . . ?
C48 B6 B11 B2 -114.37(14) . . . . ?
B3 B6 B11 B2 29.14(12) . . . . ?
B8 B6 B11 B2 -75.78(15) . . . . ?
B5 B6 B11 B2 -13.90(16) . . . . ?
C48 B6 B11 C26 -58.50(15) . . . . ?
B3 B6 B11 C26 85.01(16) . . . . ?
B8 B6 B11 C26 -19.90(19) . . . . ?
B5 B6 B11 C26 41.98(19) . . . . ?
C10 C11 C12 C13 -0.9(2) . . . . ?
C28 C11 C12 C13 177.59(15) . . . . ?
B6 C48 B12 B9 14.91(18) . . . . ?
B8 C48 B12 B9 -31.41(13) . . . . ?
B11 C48 B12 B9 83.78(14) . . . . ?
Si2 C48 B12 B9 -148.87(11) . . . . ?
B6 C48 B12 B10 -46.1(2) . . . . ?
B8 C48 B12 B10 -92.41(16) . . . . ?
B11 C48 B12 B10 22.78(17) . . . . ?
Si2 C48 B12 B10 150.13(12) . . . . ?
B6 C48 B12 B8 46.32(14) . . . . ?
B11 C48 B12 B8 115.19(14) . . . . ?
Si2 C48 B12 B8 -117.46(14) . . . . ?
B6 C48 B12 C26 -89.20(14) . . . . ?
B8 C48 B12 C26 -135.51(13) . . . . ?
B11 C48 B12 C26 -20.32(12) . . . . ?
Si2 C48 B12 C26 107.03(12) . . . . ?
B8 B9 B12 C48 30.80(12) . . . . ?
B10 B9 B12 C48 -116.23(14) . . . . ?
B4 B9 B12 C48 -73.01(15) . . . . ?
B5 B9 B12 C48 -12.08(16) . . . . ?
B8 B9 B12 B10 147.03(14) . . . . ?
B4 B9 B12 B10 43.22(12) . . . . ?
B5 B9 B12 B10 104.14(14) . . . . ?
B10 B9 B12 B8 -147.03(14) . . . . ?
B4 B9 B12 B8 -103.81(14) . . . . ?
B5 B9 B12 B8 -42.89(12) . . . . ?
B8 B9 B12 C26 122.32(13) . . . . ?
B10 B9 B12 C26 -24.71(11) . . . . ?
B4 B9 B12 C26 18.51(15) . . . . ?
B5 B9 B12 C26 79.43(14) . . . . ?
C26 B10 B12 C48 -60.20(15) . . . . ?
B9 B10 B12 C48 88.80(16) . . . . ?
B4 B10 B12 C48 45.60(18) . . . . ?
B2 B10 B12 C48 -15.37(18) . . . . ?
C26 B10 B12 B9 -149.00(13) . . . . ?
B4 B10 B12 B9 -43.20(12) . . . . ?
B2 B10 B12 B9 -104.18(13) . . . . ?
C26 B10 B12 B8 -120.29(13) . . . . ?
B9 B10 B12 B8 28.72(12) . . . . ?
B4 B10 B12 B8 -14.49(16) . . . . ?
B2 B10 B12 B8 -75.46(14) . . . . ?
B9 B10 B12 C26 149.00(13) . . . . ?
B4 B10 B12 C26 105.80(13) . . . . ?
B2 B10 B12 C26 44.83(10) . . . . ?
B9 B8 B12 C48 -143.02(14) . . . . ?
B6 B8 B12 C48 -38.43(12) . . . . ?
B5 B8 B12 C48 -99.77(14) . . . . ?
C48 B8 B12 B9 143.02(14) . . . . ?
B6 B8 B12 B9 104.59(14) . . . . ?
B5 B8 B12 B9 43.25(12) . . . . ?
C48 B8 B12 B10 113.99(14) . . . . ?
B9 B8 B12 B10 -29.03(12) . . . . ?
B6 B8 B12 B10 75.57(15) . . . . ?
B5 B8 B12 B10 14.22(16) . . . . ?
C48 B8 B12 C26 58.33(15) . . . . ?
B9 B8 B12 C26 -84.69(16) . . . . ?
B6 B8 B12 C26 19.90(19) . . . . ?
B5 B8 B12 C26 -41.45(19) . . . . ?
C11 C12 C13 C14 1.8(3) . . . . ?
C11 C12 C13 C29 -176.06(16) . . . . ?
C12 C13 C14 C15 -1.6(3) . . . . ?
C29 C13 C14 C15 176.24(16) . . . . ?
C13 C14 C15 C10 0.5(2) . . . . ?
C13 C14 C15 C30 -178.25(16) . . . . ?
C11 C10 C15 C14 0.5(2) . . . . ?
N4 C10 C15 C14 -169.15(14) . . . . ?
C11 C10 C15 C30 179.22(15) . . . . ?
N4 C10 C15 C30 9.6(2) . . . . ?
C5 N1 C20 C25 -95.86(18) . . . . ?
Mg1 N1 C20 C25 88.35(18) . . . . ?
C5 N1 C20 C21 87.32(18) . . . . ?
Mg1 N1 C20 C21 -88.47(17) . . . . ?
C25 C20 C21 C22 -3.8(2) . . . . ?
N1 C20 C21 C22 173.07(14) . . . . ?
C25 C20 C21 C31 173.42(15) . . . . ?
N1 C20 C21 C31 -9.7(2) . . . . ?
C20 C21 C22 C23 1.3(2) . . . . ?
C31 C21 C22 C23 -175.90(16) . . . . ?
C21 C22 C23 C24 1.7(3) . . . . ?
C21 C22 C23 C32 -179.23(17) . . . . ?
C22 C23 C24 C25 -2.5(3) . . . . ?
C32 C23 C24 C25 178.49(16) . . . . ?
C21 C20 C25 C24 3.1(2) . . . . ?
N1 C20 C25 C24 -173.69(14) . . . . ?
C21 C20 C25 C33 -176.26(15) . . . . ?
N1 C20 C25 C33 7.0(2) . . . . ?
C23 C24 C25 C20 0.1(2) . . . . ?
C23 C24 C25 C33 179.44(16) . . . . ?
C6 B1 C26 B2 149.08(19) . . . . ?
C7 B1 C26 B2 -46.6(3) . . . . ?
C6 B1 C26 B10 43.2(3) . . . . ?
C7 B1 C26 B10 -152.55(18) . . . . ?
C6 B1 C26 B11 -129.22(17) . . . . ?
C7 B1 C26 B11 35.1(3) . . . . ?
C6 B1 C26 B12 -33.2(2) . . . . ?
C7 B1 C26 B12 131.13(18) . . . . ?
B3 B2 C26 B1 136.3(2) . . . . ?
B4 B2 C26 B1 -157.56(18) . . . . ?
B10 B2 C26 B1 -131.5(2) . . . . ?
B11 B2 C26 B1 106.0(2) . . . . ?
B3 B2 C26 B10 -92.21(16) . . . . ?
B4 B2 C26 B10 -26.03(13) . . . . ?
B11 B2 C26 B10 -122.48(13) . . . . ?
B3 B2 C26 B11 30.27(14) . . . . ?
B4 B2 C26 B11 96.44(14) . . . . ?
B10 B2 C26 B11 122.48(13) . . . . ?
B3 B2 C26 B12 -41.67(18) . . . . ?
B4 B2 C26 B12 24.51(17) . . . . ?
B10 B2 C26 B12 50.54(11) . . . . ?
B11 B2 C26 B12 -71.93(12) . . . . ?
B9 B10 C26 B1 -132.14(19) . . . . ?
B4 B10 C26 B1 161.43(17) . . . . ?
B2 B10 C26 B1 135.4(2) . . . . ?
B12 B10 C26 B1 -101.5(2) . . . . ?
B9 B10 C26 B2 92.43(16) . . . . ?
B4 B10 C26 B2 26.01(13) . . . . ?
B12 B10 C26 B2 123.10(13) . . . . ?
B9 B10 C26 B11 41.01(17) . . . . ?
B4 B10 C26 B11 -25.42(16) . . . . ?
B2 B10 C26 B11 -51.43(12) . . . . ?
B12 B10 C26 B11 71.67(12) . . . . ?
B9 B10 C26 B12 -30.67(13) . . . . ?
B4 B10 C26 B12 -97.09(14) . . . . ?
B2 B10 C26 B12 -123.10(13) . . . . ?
C48 B11 C26 B1 97.92(16) . . . . ?
B3 B11 C26 B1 -158.03(15) . . . . ?
B2 B11 C26 B1 -131.39(17) . . . . ?
B6 B11 C26 B1 142.30(16) . . . . ?
C48 B11 C26 B2 -130.69(13) . . . . ?
B3 B11 C26 B2 -26.64(12) . . . . ?
B6 B11 C26 B2 -86.31(17) . . . . ?
C48 B11 C26 B10 -76.39(13) . . . . ?
B3 B11 C26 B10 27.67(16) . . . . ?
B2 B11 C26 B10 54.30(12) . . . . ?
B6 B11 C26 B10 -32.01(19) . . . . ?
C48 B11 C26 B12 -18.17(11) . . . . ?
B3 B11 C26 B12 85.89(13) . . . . ?
B2 B11 C26 B12 112.52(12) . . . . ?
B6 B11 C26 B12 26.21(16) . . . . ?
C48 B12 C26 B1 -101.24(15) . . . . ?
B9 B12 C26 B1 154.55(14) . . . . ?
B10 B12 C26 B1 127.79(16) . . . . ?
B8 B12 C26 B1 -145.88(16) . . . . ?
C48 B12 C26 B2 77.19(13) . . . . ?
B9 B12 C26 B2 -27.01(15) . . . . ?
B10 B12 C26 B2 -53.78(12) . . . . ?
B8 B12 C26 B2 32.55(19) . . . . ?
C48 B12 C26 B10 130.97(13) . . . . ?
B9 B12 C26 B10 26.77(12) . . . . ?
B8 B12 C26 B10 86.33(16) . . . . ?
C48 B12 C26 B11 18.28(11) . . . . ?
B9 B12 C26 B11 -85.92(12) . . . . ?
B10 B12 C26 B11 -112.68(12) . . . . ?
B8 B12 C26 B11 -26.35(16) . . . . ?
C7 N7 C35 C36 66.9(2) . . . . ?
Si1 N7 C35 C36 -100.40(16) . . . . ?
C7 N7 C35 C40 -118.10(17) . . . . ?
Si1 N7 C35 C40 74.59(18) . . . . ?
C40 C35 C36 C37 3.7(2) . . . . ?
N7 C35 C36 C37 178.57(15) . . . . ?
C40 C35 C36 C45 -178.41(16) . . . . ?
N7 C35 C36 C45 -3.5(2) . . . . ?
C35 C36 C37 C38 -1.8(3) . . . . ?
C45 C36 C37 C38 -179.74(17) . . . . ?
C36 C37 C38 C39 -1.4(3) . . . . ?
C36 C37 C38 C46 179.05(17) . . . . ?
C37 C38 C39 C40 2.8(3) . . . . ?
C46 C38 C39 C40 -177.64(17) . . . . ?
C38 C39 C40 C35 -1.0(3) . . . . ?
C38 C39 C40 C47 177.34(16) . . . . ?
C36 C35 C40 C39 -2.3(2) . . . . ?
N7 C35 C40 C39 -177.25(15) . . . . ?
C36 C35 C40 C47 179.38(15) . . . . ?
N7 C35 C40 C47 4.5(2) . . . . ?


