# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2351478'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_chemical_formula_moiety         '0.5(C30 H50 B F N2 Si2)'
_chemical_formula_sum            'C15 H25 B0.5 F0.5 N Si'
_chemical_formula_weight         262.369
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.7767(6)
_cell_length_b                   11.4623(8)
_cell_length_c                   16.2806(11)
_cell_angle_alpha                75.113(3)
_cell_angle_beta                 79.398(3)
_cell_angle_gamma                65.194(3)
_cell_volume                     1594.49(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.30
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_description       block
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      .
_exptl_crystal_F_000             572.599
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45310
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9993
_diffrn_reflns_theta_full        24.9978
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4825
_reflns_number_total             5636
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.2782
_refine_diff_density_min         -0.2606
_refine_diff_density_rms         0.0432
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             15.6747
_refine_ls_goodness_of_fit_ref   1.0500
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    74
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.0500
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+0.5536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0873
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C19(H19), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C18(H18a,H18b)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C13(H13), C20(H20), C22(H22), C14(H14)
2.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C21(H21a,H21b,H21c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C29(H29a,
 H29b,H29c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c),
 C33(H33a,H33b,H33c)
;
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_refinement_flags_posn
Si1 Si 0.00996(4) 0.43701(4) 0.22316(3) 0.02146(11) Uani 1.000000 .
Si2 Si 0.27355(5) 0.15875(4) 0.12117(2) 0.02264(11) Uani 1.000000 .
N1 N -0.04112(12) 0.30032(11) 0.25878(7) 0.0174(2) Uani 1.000000 .
C2 C 0.28290(15) -0.03613(13) 0.25919(9) 0.0197(3) Uani 1.000000 .
N3 N 0.19662(13) 0.10170(11) 0.22266(7) 0.0177(3) Uani 1.000000 .
C4 C -0.23172(16) 0.32629(13) 0.38525(9) 0.0199(3) Uani 1.000000 .
C5 C -0.19624(15) 0.32709(13) 0.29740(9) 0.0177(3) Uani 1.000000 .
C6 C -0.11656(17) 0.30495(15) 0.44459(9) 0.0257(3) Uani 1.000000 .
C7 C 0.42746(16) 0.04057(14) 0.33547(9) 0.0244(3) Uani 1.000000 .
C8 C -0.30840(16) 0.35040(14) 0.24518(9) 0.0212(3) Uani 1.000000 .
C9 C 0.39793(16) -0.06599(14) 0.31125(9) 0.0215(3) Uani 1.000000 .
C10 C -0.45435(16) 0.36845(14) 0.28288(10) 0.0262(3) Uani 1.000000 .
C11 C 0.25403(16) -0.13650(14) 0.24044(9) 0.0243(3) Uani 1.000000 .
C12 C 0.27444(17) 0.32365(15) 0.11263(10) 0.0291(4) Uani 1.000000 .
C13 C -0.37931(16) 0.34423(14) 0.41976(10) 0.0247(3) Uani 1.000000 .
C14 C 0.48375(17) -0.19756(15) 0.34353(10) 0.0279(3) Uani 1.000000 .
C15 C -0.48952(16) 0.36427(14) 0.36922(10) 0.0267(3) Uani 1.000000 .
C16 C 0.13417(17) 0.43649(16) 0.29793(10) 0.0303(4) Uani 1.000000 .
B17 B 0.05365(18) 0.16334(16) 0.26769(10) 0.0179(3) Uani 1.000000 .
C18 C 0.11728(18) 0.43686(15) 0.11573(10) 0.0309(4) Uani 1.000000 .
C19 C -0.27370(17) 0.34956(16) 0.15037(9) 0.0288(4) Uani 1.000000 .
C20 C 0.34345(17) -0.26653(15) 0.27466(10) 0.0305(4) Uani 1.000000 .
C21 C 0.1628(2) 0.17332(18) 0.03413(10) 0.0369(4) Uani 1.000000 .
C22 C 0.45713(18) -0.29698(15) 0.32518(11) 0.0325(4) Uani 1.000000 .
C23 C 0.12897(18) -0.10974(16) 0.18627(10) 0.0300(4) Uani 1.000000 .
C24 C 0.47353(18) 0.04174(17) 0.10510(10) 0.0321(4) Uani 1.000000 .
C25 C 0.59529(18) 0.00658(17) 0.34011(11) 0.0336(4) Uani 1.000000 .
C26 C -0.0942(2) 0.18191(17) 0.51458(10) 0.0391(4) Uani 1.000000 .
C27 C -0.16427(18) 0.59014(15) 0.21614(12) 0.0355(4) Uani 1.000000 .
C28 C 0.33682(19) 0.07094(17) 0.42008(10) 0.0348(4) Uani 1.000000 .
C29 C 0.00426(19) -0.15126(17) 0.23956(12) 0.0389(4) Uani 1.000000 .
C30 C -0.1616(2) 0.42523(18) 0.48419(12) 0.0404(4) Uani 1.000000 .
C31 C -0.3921(2) 0.4636(2) 0.09610(11) 0.0459(5) Uani 1.000000 .
C32 C -0.2567(2) 0.21848(19) 0.13431(11) 0.0416(4) Uani 1.000000 .
C33 C 0.1905(2) -0.1783(2) 0.10975(12) 0.0486(5) Uani 1.000000 .
F1 F 0.00069(9) 0.08098(8) 0.32609(5) 0.0260(2) Uani 1.000000 .
H10 H -0.53096(16) 0.38393(14) 0.24827(10) 0.0314(4) Uiso 1.000000 R
H15 H -0.58895(16) 0.37510(14) 0.39391(10) 0.0321(4) Uiso 1.000000 R
H13 H -0.40445(16) 0.34262(14) 0.47913(10) 0.0297(4) Uiso 1.000000 R
H20 H 0.32536(17) -0.33552(15) 0.26277(10) 0.0366(4) Uiso 1.000000 R
H22 H 0.51703(18) -0.38606(15) 0.34733(11) 0.0390(5) Uiso 1.000000 R
H14 H 0.56183(17) -0.21911(15) 0.37875(10) 0.0335(4) Uiso 1.000000 R
H6 H -0.01754(17) 0.29213(15) 0.40989(9) 0.0308(4) Uiso 1.000000 R
H7 H 0.38922(16) 0.12180(14) 0.29056(9) 0.0292(4) Uiso 1.000000 R
H12a H 0.32902(17) 0.31902(15) 0.15968(10) 0.0349(4) Uiso 1.000000 R
H12b H 0.33218(17) 0.34487(15) 0.05834(10) 0.0349(4) Uiso 1.000000 R
H16a H 0.0735(3) 0.4610(10) 0.3505(3) 0.0454(5) Uiso 1.000000 GR
H16b H 0.2137(7) 0.3485(3) 0.3115(5) 0.0454(5) Uiso 1.000000 GR
H16c H 0.1804(10) 0.4997(8) 0.2710(3) 0.0454(5) Uiso 1.000000 GR
H18a H 0.05612(18) 0.43226(15) 0.07540(10) 0.0370(4) Uiso 1.000000 R
H18b H 0.13019(18) 0.52111(15) 0.09573(10) 0.0370(4) Uiso 1.000000 R
H19 H -0.17440(17) 0.35824(16) 0.13221(9) 0.0345(4) Uiso 1.000000 R
H21a H 0.1767(11) 0.08557(19) 0.0291(5) 0.0553(6) Uiso 1.000000 GR
H21b H 0.0553(3) 0.2243(10) 0.0477(4) 0.0553(6) Uiso 1.000000 GR
H21c H 0.1983(9) 0.2177(10) -0.01994(17) 0.0553(6) Uiso 1.000000 GR
H23 H 0.08278(18) -0.01303(16) 0.16361(10) 0.0360(4) Uiso 1.000000 R
H24a H 0.5308(3) 0.0359(8) 0.1505(4) 0.0482(6) Uiso 1.000000 GR
H24b H 0.47584(19) -0.0451(3) 0.1067(7) 0.0482(6) Uiso 1.000000 GR
H24c H 0.5190(4) 0.0730(6) 0.0497(3) 0.0482(6) Uiso 1.000000 GR
H25a H 0.6334(4) -0.0674(7) 0.3876(4) 0.0503(6) Uiso 1.000000 GR
H25b H 0.6522(3) -0.0174(11) 0.2866(3) 0.0503(6) Uiso 1.000000 GR
H25c H 0.6077(2) 0.0828(4) 0.3491(7) 0.0503(6) Uiso 1.000000 GR
H26a H -0.1868(5) 0.1956(5) 0.5531(4) 0.0586(6) Uiso 1.000000 GR
H26b H -0.0714(13) 0.1069(3) 0.48857(11) 0.0586(6) Uiso 1.000000 GR
H26c H -0.0101(9) 0.1645(7) 0.5469(5) 0.0586(6) Uiso 1.000000 GR
H27a H -0.2308(6) 0.5883(5) 0.1787(6) 0.0533(6) Uiso 1.000000 GR
H27b H -0.2169(7) 0.5968(6) 0.27317(16) 0.0533(6) Uiso 1.000000 GR
H27c H -0.1370(2) 0.66605(16) 0.1929(7) 0.0533(6) Uiso 1.000000 GR
H28a H 0.2291(2) 0.0977(11) 0.4147(2) 0.0523(6) Uiso 1.000000 GR
H28b H 0.3708(9) -0.0076(3) 0.46526(18) 0.0523(6) Uiso 1.000000 GR
H28c H 0.3525(10) 0.1421(8) 0.4345(4) 0.0523(6) Uiso 1.000000 GR
H29a H 0.0472(3) -0.2457(3) 0.2634(6) 0.0584(6) Uiso 1.000000 GR
H29b H -0.0387(9) -0.1030(9) 0.2861(5) 0.0584(6) Uiso 1.000000 GR
H29c H -0.0754(7) -0.1317(11) 0.2033(2) 0.0584(6) Uiso 1.000000 GR
H30a H -0.1754(13) 0.5032(3) 0.43873(12) 0.0606(6) Uiso 1.000000 GR
H30b H -0.2565(7) 0.4378(7) 0.5205(6) 0.0606(6) Uiso 1.000000 GR
H30c H -0.0819(7) 0.4115(5) 0.5186(6) 0.0606(6) Uiso 1.000000 GR
H31a H -0.4893(4) 0.4541(7) 0.1097(6) 0.0689(7) Uiso 1.000000 GR
H31b H -0.4034(11) 0.5467(2) 0.1083(6) 0.0689(7) Uiso 1.000000 GR
H31c H -0.3595(7) 0.4630(8) 0.03552(11) 0.0689(7) Uiso 1.000000 GR
H32a H -0.1778(10) 0.1469(2) 0.1679(6) 0.0624(7) Uiso 1.000000 GR
H32b H -0.3528(4) 0.2076(6) 0.1511(7) 0.0624(7) Uiso 1.000000 GR
H32c H -0.2284(14) 0.2167(5) 0.07354(17) 0.0624(7) Uiso 1.000000 GR
H33a H 0.2716(10) -0.1527(10) 0.0767(5) 0.0730(8) Uiso 1.000000 GR
H33b H 0.2305(14) -0.2736(2) 0.13030(13) 0.0730(8) Uiso 1.000000 GR
H33c H 0.1088(4) -0.1523(10) 0.0734(5) 0.0730(8) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.7674(12) . ?
Si1 C16 1.8682(16) . ?
Si1 C18 1.8667(16) . ?
Si1 C27 1.8589(16) . ?
Si2 N3 1.7675(11) . ?
Si2 C12 1.8628(16) . ?
Si2 C21 1.8709(16) . ?
Si2 C24 1.8659(16) . ?
N1 C5 1.4654(17) . ?
N1 B17 1.4340(19) . ?
C2 N3 1.4646(17) . ?
C2 C9 1.407(2) . ?
C2 C11 1.407(2) . ?
N3 B17 1.4319(19) . ?
C4 C5 1.4069(19) . ?
C4 C6 1.519(2) . ?
C4 C13 1.397(2) . ?
C5 C8 1.406(2) . ?
C6 C26 1.531(2) . ?
C6 C30 1.534(2) . ?
C6 H6 1.0000 . ?
C7 C9 1.522(2) . ?
C7 C25 1.531(2) . ?
C7 C28 1.530(2) . ?
C7 H7 1.0000 . ?
C8 C10 1.397(2) . ?
C8 C19 1.520(2) . ?
C9 C14 1.396(2) . ?
C10 C15 1.378(2) . ?
C10 H10 0.9500 . ?
C11 C20 1.398(2) . ?
C11 C23 1.520(2) . ?
C12 C18 1.543(2) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C13 C15 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C22 1.381(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
B17 F1 1.3532(17) . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C19 C31 1.531(2) . ?
C19 C32 1.526(2) . ?
C19 H19 1.0000 . ?
C20 C22 1.377(2) . ?
C20 H20 0.9500 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22 0.9500 . ?
C23 C29 1.533(2) . ?
C23 C33 1.537(2) . ?
C23 H23 1.0000 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C27 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 . ?

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
C16 Si1 N1 110.60(6) . . ?
C18 Si1 N1 112.23(7) . . ?
C18 Si1 C16 106.87(7) . . ?
C27 Si1 N1 109.14(6) . . ?
C27 Si1 C16 109.82(8) . . ?
C27 Si1 C18 108.11(8) . . ?
C12 Si2 N3 111.81(6) . . ?
C21 Si2 N3 111.57(7) . . ?
C21 Si2 C12 107.08(8) . . ?
C24 Si2 N3 108.27(6) . . ?
C24 Si2 C12 107.85(7) . . ?
C24 Si2 C21 110.19(8) . . ?
C5 N1 Si1 116.28(9) . . ?
B17 N1 Si1 128.99(10) . . ?
B17 N1 C5 113.95(11) . . ?
C9 C2 N3 118.56(12) . . ?
C11 C2 N3 120.56(12) . . ?
C11 C2 C9 120.86(13) . . ?
C2 N3 Si2 113.97(8) . . ?
B17 N3 Si2 129.55(10) . . ?
B17 N3 C2 115.77(11) . . ?
C6 C4 C5 123.09(12) . . ?
C13 C4 C5 118.45(13) . . ?
C13 C4 C6 118.45(13) . . ?
C4 C5 N1 120.81(12) . . ?
C8 C5 N1 118.58(12) . . ?
C8 C5 C4 120.59(12) . . ?
C26 C6 C4 111.62(13) . . ?
C30 C6 C4 111.20(12) . . ?
C30 C6 C26 110.32(13) . . ?
H6 C6 C4 107.85(8) . . ?
H6 C6 C26 107.85(9) . . ?
H6 C6 C30 107.85(9) . . ?
C25 C7 C9 113.49(12) . . ?
C28 C7 C9 109.49(12) . . ?
C28 C7 C25 110.71(12) . . ?
H7 C7 C9 107.64(8) . . ?
H7 C7 C25 107.64(8) . . ?
H7 C7 C28 107.64(8) . . ?
C10 C8 C5 118.57(13) . . ?
C19 C8 C5 122.07(12) . . ?
C19 C8 C10 119.28(13) . . ?
C7 C9 C2 121.98(12) . . ?
C14 C9 C2 118.55(14) . . ?
C14 C9 C7 119.44(13) . . ?
C15 C10 C8 121.37(14) . . ?
H10 C10 C8 119.31(9) . . ?
H10 C10 C15 119.31(9) . . ?
C20 C11 C2 118.09(14) . . ?
C23 C11 C2 123.04(13) . . ?
C23 C11 C20 118.87(14) . . ?
C18 C12 Si2 115.48(11) . . ?
H12a C12 Si2 108.41(5) . . ?
H12a C12 C18 108.41(9) . . ?
H12b C12 Si2 108.41(5) . . ?
H12b C12 C18 108.41(8) . . ?
H12b C12 H12a 107.5 . . ?
C15 C13 C4 121.33(14) . . ?
H13 C13 C4 119.34(9) . . ?
H13 C13 C15 119.34(9) . . ?
C22 C14 C9 121.15(15) . . ?
H14 C14 C9 119.43(9) . . ?
H14 C14 C22 119.43(9) . . ?
C13 C15 C10 119.64(14) . . ?
H15 C15 C10 120.18(9) . . ?
H15 C15 C13 120.18(9) . . ?
H16a C16 Si1 109.5 . . ?
H16b C16 Si1 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 Si1 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
N3 B17 N1 128.71(13) . . ?
F1 B17 N1 115.78(12) . . ?
F1 B17 N3 115.50(13) . . ?
C12 C18 Si1 114.83(10) . . ?
H18a C18 Si1 108.56(5) . . ?
H18a C18 C12 108.56(9) . . ?
H18b C18 Si1 108.56(5) . . ?
H18b C18 C12 108.56(8) . . ?
H18b C18 H18a 107.5 . . ?
C31 C19 C8 112.94(14) . . ?
C32 C19 C8 109.99(13) . . ?
C32 C19 C31 110.62(14) . . ?
H19 C19 C8 107.70(8) . . ?
H19 C19 C31 107.70(9) . . ?
H19 C19 C32 107.70(9) . . ?
C22 C20 C11 121.57(15) . . ?
H20 C20 C11 119.22(9) . . ?
H20 C20 C22 119.22(9) . . ?
H21a C21 Si2 109.5 . . ?
H21b C21 Si2 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 Si2 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C20 C22 C14 119.79(14) . . ?
H22 C22 C14 120.11(9) . . ?
H22 C22 C20 120.11(9) . . ?
C29 C23 C11 111.28(13) . . ?
C33 C23 C11 111.72(13) . . ?
C33 C23 C29 110.00(14) . . ?
H23 C23 C11 107.89(8) . . ?
H23 C23 C29 107.89(9) . . ?
H23 C23 C33 107.89(10) . . ?
H24a C24 Si2 109.5 . . ?
H24b C24 Si2 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 Si2 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25a C25 C7 109.5 . . ?
H25b C25 C7 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C7 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H26a C26 C6 109.5 . . ?
H26b C26 C6 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C6 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H27a C27 Si1 109.5 . . ?
H27b C27 Si1 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 Si1 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28a C28 C7 109.5 . . ?
H28b C28 C7 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C7 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H29a C29 C23 109.5 . . ?
H29b C29 C23 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C23 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30a C30 C6 109.5 . . ?
H30b C30 C6 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C6 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H31a C31 C19 109.5 . . ?
H31b C31 C19 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C19 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H32a C32 C19 109.5 . . ?
H32b C32 C19 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C19 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H33a C33 C23 109.5 . . ?
H33b C33 C23 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C23 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 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 N1 C5 C4 -88.12(10) . . . . ?
Si1 N1 C5 C8 93.45(10) . . . . ?
Si1 N1 B17 N3 -26.27(13) . . . . ?
Si1 N1 B17 F1 154.17(12) . . . . ?
Si1 C18 C12 Si2 73.05(11) . . . . ?
Si2 N3 C2 C9 90.92(10) . . . . ?
Si2 N3 C2 C11 -87.25(10) . . . . ?
Si2 N3 B17 N1 -24.22(13) . . . . ?
Si2 N3 B17 F1 155.33(12) . . . . ?
N1 C5 C4 C6 3.10(15) . . . . ?
N1 C5 C4 C13 -176.01(12) . . . . ?
N1 C5 C8 C10 176.38(12) . . . . ?
N1 C5 C8 C19 -0.44(15) . . . . ?
N1 B17 N3 C2 166.13(14) . . . . ?
C2 N3 B17 F1 -14.31(12) . . . . ?
C2 C9 C7 C25 -143.60(14) . . . . ?
C2 C9 C7 C28 92.14(14) . . . . ?
C2 C9 C14 C22 -0.04(16) . . . . ?
C2 C11 C20 C22 -0.16(16) . . . . ?
C2 C11 C23 C29 -112.64(15) . . . . ?
C2 C11 C23 C33 123.97(16) . . . . ?
C4 C5 C8 C10 -2.06(15) . . . . ?
C4 C5 C8 C19 -178.87(13) . . . . ?
C4 C13 C15 C10 -0.86(17) . . . . ?
C5 C8 C10 C15 0.24(16) . . . . ?
C5 C8 C19 C31 -135.93(15) . . . . ?
C5 C8 C19 C32 99.96(15) . . . . ?
C7 C9 C14 C22 177.95(13) . . . . ?
C8 C10 C15 C13 1.20(17) . . . . ?
C9 C14 C22 C20 -0.45(17) . . . . ?
C11 C20 C22 C14 0.55(18) . . . . ?


_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2351481'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H62 Li2 N2 O2 Si2'
_chemical_formula_sum            'C34 H62 Li2 N2 O2 Si2'
_chemical_formula_weight         600.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0083(8)
_cell_length_b                   16.6841(14)
_cell_length_c                   21.0106(18)
_cell_angle_alpha                91.040(5)
_cell_angle_beta                 90.080(6)
_cell_angle_gamma                93.099(5)
_cell_volume                     3502.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4363
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72957
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.969
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7429
_reflns_number_total             12315
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         12315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+6.0123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1494
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C21(H21), C26(H26), C37(H37), C51(H51), C55(H55), C20(H20),
 C43(H43), C45(H45), C48(H48), C53(H53), C59(H59)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B), C17(H17A,H17B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C28(H28A,H28B), C31(H31A,H31B), C34(H34A,H34B),
 C35(H35A,H35B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B), C52(H52A,H52B),
  C62(H62A,H62B), C64(H64A,H64B), C66(H66A,H66B), C68(H68A,H68B), C69(H69A,
 H69B), C70(H70A,H70B), C73(H73A,H73B), C76(H76A,H76B), C18(H18A,H18B),
 C19(H19A,H19B), C25(H25A,H25B), C29(H29A,H29B), C30(H30A,H30B), C33(H33A,H33B),
  C41(H41A,H41B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C50(H50A,
 H50B), C54(H54A,H54B), C58(H58A,H58B), C60(H60A,H60B), C61(H61A,H61B),
 C63(H63A,H63B), C67(H67A,H67B), C71(H71A,H71B), C72(H72A,H72B), C75(H75A,H75B),
  C78(H78A,H78B), C80(H80A,H80B)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C49(H49A,H49B,
 H49C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C1(H1A,H1B,H1C), C2(H2A,H2B,
 H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.66199(10) 0.57373(6) 0.18659(5) 0.0203(2) Uani 1 1 d . . . . .
Si2 Si 0.60760(10) 0.64173(6) 0.37771(5) 0.0217(3) Uani 1 1 d . . . . .
O2 O 0.4188(3) 0.42925(15) 0.30504(12) 0.0291(6) Uani 1 1 d . . . . .
O3 O 0.4929(3) 0.79382(15) 0.23324(12) 0.0335(7) Uani 1 1 d . . . . .
N5 N 0.4513(3) 0.63544(17) 0.34619(13) 0.0193(7) Uani 1 1 d . . . . .
N6 N 0.4956(3) 0.58601(17) 0.19812(13) 0.0194(7) Uani 1 1 d . . . . .
C10 C 0.3311(3) 0.6585(2) 0.38184(16) 0.0196(8) Uani 1 1 d . . . . .
C12 C 0.7556(4) 0.6165(2) 0.25858(16) 0.0230(9) Uani 1 1 d . . . . .
H12A H 0.852193 0.609774 0.251510 0.028 Uiso 1 1 calc R U . . .
H12B H 0.742815 0.674914 0.260748 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3945(4) 0.5732(2) 0.14704(16) 0.0192(8) Uani 1 1 d . . . . .
C14 C 0.1542(4) 0.6146(2) 0.46307(18) 0.0272(9) Uani 1 1 d . . . . .
H14 H 0.125500 0.570602 0.492617 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3534(4) 0.7370(2) 0.42143(17) 0.0225(9) Uani 1 1 d . . . . .
H15A H 0.424656 0.730270 0.453292 0.027 Uiso 1 1 calc R U . . .
H15B H 0.383833 0.780968 0.392980 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7471(4) 0.6270(2) 0.11828(17) 0.0266(9) Uani 1 1 d . . . . .
H16A H 0.705903 0.607766 0.078104 0.040 Uiso 1 1 calc R U . . .
H16B H 0.842297 0.616134 0.118101 0.040 Uiso 1 1 calc R U . . .
H16C H 0.737259 0.684960 0.123070 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1814(4) 0.6928(2) 0.50106(17) 0.0294(10) Uani 1 1 d . . . . .
H17A H 0.252516 0.685734 0.532951 0.035 Uiso 1 1 calc R U . . .
H17B H 0.099325 0.707004 0.523956 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0869(4) 0.6930(2) 0.36928(18) 0.0263(9) Uani 1 1 d . . . . .
H21 H 0.014688 0.699968 0.337231 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1356(4) 0.6151(3) 0.0887(2) 0.0368(11) Uani 1 1 d . . . . .
H22A H 0.110394 0.658077 0.118765 0.044 Uiso 1 1 calc R U . . .
H22B H 0.064926 0.608105 0.055713 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7186(4) 0.5813(2) 0.32436(16) 0.0235(9) Uani 1 1 d . . . . .
H23A H 0.802733 0.573416 0.347696 0.028 Uiso 1 1 calc R U . . .
H23B H 0.673507 0.527610 0.317167 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3785(4) 0.6506(2) 0.10932(17) 0.0254(9) Uani 1 1 d . . . . .
H24A H 0.354207 0.694218 0.138970 0.030 Uiso 1 1 calc R U . . .
H24B H 0.465072 0.667013 0.089367 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1476(4) 0.5368(3) 0.12422(18) 0.0321(10) Uani 1 1 d . . . . .
H26 H 0.060102 0.521105 0.144677 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2569(4) 0.5493(2) 0.17583(17) 0.0258(9) Uani 1 1 d . . . . .
H28A H 0.231176 0.591758 0.206206 0.031 Uiso 1 1 calc R U . . .
H28B H 0.263316 0.499005 0.199719 0.031 Uiso 1 1 calc R U . . .
C31 C 0.2815(4) 0.5923(2) 0.42804(18) 0.0250(9) Uani 1 1 d . . . . .
H31A H 0.263384 0.541438 0.403807 0.030 Uiso 1 1 calc R U . . .
H31B H 0.352623 0.583569 0.459563 0.030 Uiso 1 1 calc R U . . .
C34 C 0.4268(4) 0.5060(2) 0.09871(17) 0.0245(9) Uani 1 1 d . . . . .
H34A H 0.514299 0.519540 0.078585 0.029 Uiso 1 1 calc R U . . .
H34B H 0.433836 0.454967 0.121459 0.029 Uiso 1 1 calc R U . . .
C35 C 0.2156(4) 0.6705(2) 0.33489(17) 0.0245(9) Uani 1 1 d . . . . .
H35A H 0.243015 0.713452 0.304985 0.029 Uiso 1 1 calc R U . . .
H35B H 0.197296 0.620323 0.309732 0.029 Uiso 1 1 calc R U . . .
C36 C 0.7163(4) 0.4666(2) 0.17918(18) 0.0280(9) Uani 1 1 d . . . . .
H36A H 0.695376 0.438299 0.218682 0.042 Uiso 1 1 calc R U . . .
H36B H 0.812918 0.467277 0.171464 0.042 Uiso 1 1 calc R U . . .
H36C H 0.668718 0.439115 0.143583 0.042 Uiso 1 1 calc R U . . .
C37 C 0.2252(4) 0.7603(2) 0.45582(18) 0.0266(9) Uani 1 1 d . . . . .
H37 H 0.243460 0.811349 0.480750 0.032 Uiso 1 1 calc R U . . .
C39 C 0.1137(4) 0.7715(2) 0.40723(19) 0.0301(10) Uani 1 1 d . . . . .
H39A H 0.140926 0.815339 0.378016 0.036 Uiso 1 1 calc R U . . .
H39B H 0.031189 0.786313 0.429493 0.036 Uiso 1 1 calc R U . . .
C40 C 0.4352(5) 0.9259(2) 0.2137(2) 0.0421(12) Uani 1 1 d . . . . .
H40A H 0.340112 0.932583 0.203087 0.051 Uiso 1 1 calc R U . . .
H40B H 0.476684 0.978409 0.227845 0.051 Uiso 1 1 calc R U . . .
C42 C 0.0433(4) 0.6261(2) 0.41437(19) 0.0300(10) Uani 1 1 d . . . . .
H42A H 0.024198 0.575552 0.389869 0.036 Uiso 1 1 calc R U . . .
H42B H -0.039639 0.640101 0.436672 0.036 Uiso 1 1 calc R U . . .
C51 C 0.3191(4) 0.4949(2) 0.04693(18) 0.0284(9) Uani 1 1 d . . . . .
H51 H 0.343844 0.451431 0.016435 0.034 Uiso 1 1 calc R U . . .
C52 C 0.3078(4) 0.5727(2) 0.01120(18) 0.0322(10) Uani 1 1 d . . . . .
H52A H 0.394271 0.587788 -0.009369 0.039 Uiso 1 1 calc R U . . .
H52B H 0.238682 0.565266 -0.022444 0.039 Uiso 1 1 calc R U . . .
C55 C 0.2705(4) 0.6389(2) 0.05734(18) 0.0313(10) Uani 1 1 d . . . . .
H55 H 0.263025 0.690035 0.033868 0.038 Uiso 1 1 calc R U . . .
C62 C 0.1857(4) 0.4709(3) 0.07805(19) 0.0350(10) Uani 1 1 d . . . . .
H62A H 0.115544 0.462326 0.044980 0.042 Uiso 1 1 calc R U . . .
H62B H 0.193080 0.420066 0.101042 0.042 Uiso 1 1 calc R U . . .
C64 C 0.4233(4) 0.3605(2) 0.26286(19) 0.0321(10) Uani 1 1 d . . . . .
H64A H 0.451239 0.377322 0.219700 0.039 Uiso 1 1 calc R U . . .
H64B H 0.334177 0.331967 0.259849 0.039 Uiso 1 1 calc R U . . .
C66 C 0.4451(5) 0.4005(3) 0.36736(19) 0.0410(11) Uani 1 1 d . . . . .
H66A H 0.362081 0.376798 0.386569 0.049 Uiso 1 1 calc R U . . .
H66B H 0.481214 0.444821 0.395434 0.049 Uiso 1 1 calc R U . . .
C68 C 0.4477(5) 0.8639(2) 0.2645(2) 0.0399(11) Uani 1 1 d . . . . .
H68A H 0.512729 0.883608 0.297527 0.048 Uiso 1 1 calc R U . . .
H68B H 0.360084 0.852027 0.285059 0.048 Uiso 1 1 calc R U . . .
C69 C 0.5758(5) 0.8229(3) 0.1822(2) 0.0447(12) Uani 1 1 d . . . . .
H69A H 0.583181 0.780933 0.148699 0.054 Uiso 1 1 calc R U . . .
H69B H 0.666705 0.839235 0.197997 0.054 Uiso 1 1 calc R U . . .
C70 C 0.5245(5) 0.3066(3) 0.2911(2) 0.0420(12) Uani 1 1 d . . . . .
H70A H 0.609635 0.310263 0.267071 0.050 Uiso 1 1 calc R U . . .
H70B H 0.489482 0.249996 0.290985 0.050 Uiso 1 1 calc R U . . .
C73 C 0.5086(6) 0.8930(3) 0.1571(2) 0.0654(17) Uani 1 1 d . . . . .
H73A H 0.445377 0.876286 0.122466 0.079 Uiso 1 1 calc R U . . .
H73B H 0.574984 0.933645 0.140676 0.079 Uiso 1 1 calc R U . . .
Li74 Li 0.4422(6) 0.5414(4) 0.2845(3) 0.0251(15) Uani 1 1 d . . . . .
C76 C 0.5440(6) 0.3393(3) 0.3586(2) 0.0627(16) Uani 1 1 d . . . . .
H76A H 0.529012 0.295851 0.389718 0.075 Uiso 1 1 calc R U . . .
H76B H 0.635907 0.363382 0.364458 0.075 Uiso 1 1 calc R U . . .
Li79 Li 0.4735(6) 0.6819(4) 0.2569(3) 0.0265(15) Uani 1 1 d . . . . .
Si3 Si 0.86235(11) 0.07250(7) 0.31439(5) 0.0245(3) Uani 1 1 d . . . . .
Si4 Si 0.90688(11) 0.16170(7) 0.12796(5) 0.0244(3) Uani 1 1 d . . . . .
O1 O 1.0594(3) 0.29817(14) 0.27966(12) 0.0275(6) Uani 1 1 d . . . . .
N4 N 1.0298(3) 0.09129(17) 0.30280(13) 0.0201(7) Uani 1 1 d . . . . .
O7 O 1.0556(3) -0.06610(16) 0.18516(13) 0.0414(8) Uani 1 1 d . . . . .
N8 N 1.0619(3) 0.14282(17) 0.15500(13) 0.0208(7) Uani 1 1 d . . . . .
C9 C 1.1842(3) 0.1539(2) 0.11590(16) 0.0195(8) Uani 1 1 d . . . . .
C11 C 1.1311(3) 0.0812(2) 0.35257(16) 0.0183(8) Uani 1 1 d . . . . .
C18 C 1.1778(4) -0.0054(2) 0.35336(17) 0.0249(9) Uani 1 1 d . . . . .
H18A H 1.100134 -0.042683 0.362609 0.030 Uiso 1 1 calc R U . . .
H18B H 1.211795 -0.019727 0.310648 0.030 Uiso 1 1 calc R U . . .
C19 C 1.0848(4) 0.1024(2) 0.42051(16) 0.0242(9) Uani 1 1 d . . . . .
H19A H 1.057792 0.158612 0.421829 0.029 Uiso 1 1 calc R U . . .
H19B H 1.005521 0.067258 0.431341 0.029 Uiso 1 1 calc R U . . .
C20 C 1.1943(4) 0.0926(2) 0.47007(17) 0.0294(10) Uani 1 1 d . . . . .
H20 H 1.160239 0.106799 0.513314 0.035 Uiso 1 1 calc R U . . .
C25 C 1.1648(4) 0.1241(2) 0.04640(17) 0.0272(9) Uani 1 1 d . . . . .
H25A H 1.134708 0.066615 0.045890 0.033 Uiso 1 1 calc R U . . .
H25B H 1.094433 0.154357 0.025971 0.033 Uiso 1 1 calc R U . . .
C29 C 1.2351(4) 0.2424(2) 0.11468(19) 0.0290(10) Uani 1 1 d . . . . .
H29A H 1.165552 0.274638 0.095756 0.035 Uiso 1 1 calc R U . . .
H29B H 1.251387 0.262271 0.158847 0.035 Uiso 1 1 calc R U . . .
C30 C 1.2568(4) 0.1357(2) 0.33907(17) 0.0251(9) Uani 1 1 d . . . . .
H30A H 1.290751 0.122723 0.296080 0.030 Uiso 1 1 calc R U . . .
H30B H 1.232161 0.192400 0.339420 0.030 Uiso 1 1 calc R U . . .
C33 C 0.7931(4) 0.1591(2) 0.19941(18) 0.0295(10) Uani 1 1 d . . . . .
H33A H 0.826935 0.200929 0.230280 0.035 Uiso 1 1 calc R U . . .
H33B H 0.703189 0.173755 0.185507 0.035 Uiso 1 1 calc R U . . .
C38 C 0.7719(4) 0.1464(3) 0.36568(19) 0.0367(11) Uani 1 1 d . . . . .
H38A H 0.810464 0.148322 0.408625 0.055 Uiso 1 1 calc R U . . .
H38B H 0.676819 0.129426 0.367927 0.055 Uiso 1 1 calc R U . . .
H38C H 0.781680 0.199863 0.347073 0.055 Uiso 1 1 calc R U . . .
C41 C 1.4742(4) 0.2061(2) 0.1071(2) 0.0334(10) Uani 1 1 d . . . . .
H41A H 1.558495 0.213314 0.082809 0.040 Uiso 1 1 calc R U . . .
H41B H 1.490948 0.225751 0.151291 0.040 Uiso 1 1 calc R U . . .
C43 C 1.4272(4) 0.1169(2) 0.10711(18) 0.0297(10) Uani 1 1 d . . . . .
H43 H 1.497029 0.085110 0.127450 0.036 Uiso 1 1 calc R U . . .
C44 C 1.0325(4) 0.3683(2) 0.24361(19) 0.0328(10) Uani 1 1 d . . . . .
H44A H 0.945090 0.360718 0.221582 0.039 Uiso 1 1 calc R U . . .
H44B H 1.103066 0.378531 0.211342 0.039 Uiso 1 1 calc R U . . .
C45 C 1.2875(4) -0.0165(2) 0.40282(18) 0.0284(9) Uani 1 1 d . . . . .
H45 H 1.313502 -0.073500 0.401840 0.034 Uiso 1 1 calc R U . . .
C46 C 0.7776(4) 0.0782(2) 0.23449(18) 0.0316(10) Uani 1 1 d . . . . .
H46A H 0.812540 0.035971 0.206311 0.038 Uiso 1 1 calc R U . . .
H46B H 0.680894 0.064917 0.240409 0.038 Uiso 1 1 calc R U . . .
C47 C 1.2961(4) 0.1062(2) 0.14416(18) 0.0286(10) Uani 1 1 d . . . . .
H47A H 1.311772 0.123901 0.188903 0.034 Uiso 1 1 calc R U . . .
H47B H 1.266996 0.048538 0.144151 0.034 Uiso 1 1 calc R U . . .
C48 C 1.3684(4) 0.1260(2) 0.38813(17) 0.0273(9) Uani 1 1 d . . . . .
H48 H 1.447517 0.162459 0.377551 0.033 Uiso 1 1 calc R U . . .
C49 C 0.8257(4) 0.0863(3) 0.06957(18) 0.0352(11) Uani 1 1 d . . . . .
H49A H 0.881504 0.082805 0.031442 0.053 Uiso 1 1 calc R U . . .
H49B H 0.737079 0.103453 0.057680 0.053 Uiso 1 1 calc R U . . .
H49C H 0.816428 0.033539 0.089356 0.053 Uiso 1 1 calc R U . . .
C50 C 1.4091(4) 0.0392(2) 0.38711(19) 0.0309(10) Uani 1 1 d . . . . .
H50A H 1.480938 0.032720 0.418745 0.037 Uiso 1 1 calc R U . . .
H50B H 1.443849 0.025097 0.344492 0.037 Uiso 1 1 calc R U . . .
C53 C 1.3645(4) 0.2538(2) 0.0763(2) 0.0333(10) Uani 1 1 d . . . . .
H53 H 1.393628 0.312027 0.075914 0.040 Uiso 1 1 calc R U . . .
C54 C 1.0407(5) 0.3170(2) 0.34624(19) 0.0410(12) Uani 1 1 d . . . . .
H54A H 1.127784 0.319882 0.368820 0.049 Uiso 1 1 calc R U . . .
H54B H 0.981471 0.275142 0.366147 0.049 Uiso 1 1 calc R U . . .
C56 C 0.8066(4) -0.0288(3) 0.3464(2) 0.0395(11) Uani 1 1 d . . . . .
H56A H 0.837354 -0.071113 0.317888 0.059 Uiso 1 1 calc R U . . .
H56B H 0.708744 -0.033086 0.348956 0.059 Uiso 1 1 calc R U . . .
H56C H 0.844815 -0.034746 0.388889 0.059 Uiso 1 1 calc R U . . .
C57 C 0.8863(4) 0.2618(2) 0.08954(19) 0.0360(11) Uani 1 1 d . . . . .
H57A H 0.919490 0.305091 0.118530 0.054 Uiso 1 1 calc R U . . .
H57B H 0.791465 0.268010 0.080360 0.054 Uiso 1 1 calc R U . . .
H57C H 0.937408 0.264218 0.049794 0.054 Uiso 1 1 calc R U . . .
C58 C 1.2354(4) 0.0051(2) 0.46897(18) 0.0351(11) Uani 1 1 d . . . . .
H58A H 1.305951 -0.001632 0.501181 0.042 Uiso 1 1 calc R U . . .
H58B H 1.157302 -0.031153 0.479540 0.042 Uiso 1 1 calc R U . . .
C59 C 1.2955(4) 0.1352(3) 0.00836(19) 0.0347(11) Uani 1 1 d . . . . .
H59 H 1.279583 0.115681 -0.036442 0.042 Uiso 1 1 calc R U . . .
C60 C 1.0307(5) 0.4374(2) 0.29087(19) 0.0377(11) Uani 1 1 d . . . . .
H60A H 1.121547 0.462600 0.297817 0.045 Uiso 1 1 calc R U . . .
H60B H 0.970153 0.478661 0.276883 0.045 Uiso 1 1 calc R U . . .
C61 C 1.3167(4) 0.1478(3) 0.45429(18) 0.0344(10) Uani 1 1 d . . . . .
H61A H 1.291908 0.204422 0.455395 0.041 Uiso 1 1 calc R U . . .
H61B H 1.387862 0.141666 0.486362 0.041 Uiso 1 1 calc R U . . .
C63 C 1.4038(4) 0.0871(3) 0.03845(19) 0.0371(11) Uani 1 1 d . . . . .
H63A H 1.487860 0.093993 0.013871 0.045 Uiso 1 1 calc R U . . .
H63B H 1.375449 0.029319 0.037926 0.045 Uiso 1 1 calc R U . . .
Li65 Li 1.0598(6) 0.1872(4) 0.2463(3) 0.0249(15) Uani 1 1 d . . . . .
C67 C 1.3405(4) 0.2231(3) 0.0082(2) 0.0402(12) Uani 1 1 d . . . . .
H67A H 1.271092 0.254148 -0.012182 0.048 Uiso 1 1 calc R U . . .
H67B H 1.424014 0.230471 -0.016709 0.048 Uiso 1 1 calc R U . . .
C71 C 1.0554(5) -0.0931(3) 0.1195(2) 0.0490(13) Uani 1 1 d . . . . .
H71A H 0.993900 -0.061702 0.094188 0.059 Uiso 1 1 calc R U . . .
H71B H 1.146391 -0.085801 0.101416 0.059 Uiso 1 1 calc R U . . .
C72 C 0.9788(5) 0.3960(3) 0.3498(2) 0.0490(13) Uani 1 1 d . . . . .
H72A H 1.007440 0.426530 0.388749 0.059 Uiso 1 1 calc R U . . .
H72B H 0.879947 0.389316 0.349077 0.059 Uiso 1 1 calc R U . . .
C75 C 1.0271(9) -0.2038(3) 0.1856(3) 0.104(3) Uani 1 1 d . . . . .
H75A H 0.952242 -0.242074 0.196969 0.125 Uiso 1 1 calc R U . . .
H75B H 1.112403 -0.230278 0.190972 0.125 Uiso 1 1 calc R U . . .
Li77 Li 1.0569(7) 0.0469(4) 0.2133(3) 0.0285(15) Uani 1 1 d . . . . .
C78 C 1.0255(7) -0.1349(3) 0.2230(2) 0.0691(18) Uani 1 1 d . . . . .
H78A H 1.092332 -0.137210 0.257618 0.083 Uiso 1 1 calc R U . . .
H78B H 0.936105 -0.131019 0.242632 0.083 Uiso 1 1 calc R U . . .
C80 C 1.0121(8) -0.1762(3) 0.1180(3) 0.101(3) Uani 1 1 d . . . . .
H80A H 1.068323 -0.206921 0.088702 0.122 Uiso 1 1 calc R U . . .
H80B H 0.917683 -0.183243 0.103903 0.122 Uiso 1 1 calc R U . . .
C1 C 0.6920(4) 0.7457(2) 0.38189(18) 0.0292(10) Uani 1 1 d . . . . .
H1A H 0.683994 0.771432 0.340604 0.044 Uiso 1 1 calc R U . . .
H1B H 0.786782 0.741865 0.392484 0.044 Uiso 1 1 calc R U . . .
H1C H 0.648942 0.777730 0.414757 0.044 Uiso 1 1 calc R U . . .
C2 C 0.6306(4) 0.6007(3) 0.46011(17) 0.0325(10) Uani 1 1 d . . . . .
H2A H 0.579289 0.631427 0.490861 0.049 Uiso 1 1 calc R U . . .
H2B H 0.725637 0.605389 0.471651 0.049 Uiso 1 1 calc R U . . .
H2C H 0.598747 0.544164 0.460529 0.049 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 N6 1.706(3) . ?
Si1 C12 1.887(4) . ?
Si1 C16 1.882(4) . ?
Si1 C36 1.899(4) . ?
Si1 Li74 3.048(6) . ?
Si1 Li79 3.046(6) . ?
Si2 N5 1.695(3) . ?
Si2 C23 1.895(4) . ?
Si2 Li74 2.992(6) . ?
Si2 Li79 2.973(6) . ?
Si2 C1 1.888(4) . ?
Si2 C2 1.891(4) . ?
O2 C64 1.439(4) . ?
O2 C66 1.431(4) . ?
O2 Li74 1.930(7) . ?
O3 C68 1.426(4) . ?
O3 C69 1.432(5) . ?
O3 Li79 1.941(7) . ?
N5 C10 1.483(4) . ?
N5 Li74 2.015(7) . ?
N5 Li79 2.050(7) . ?
N6 C13 1.479(4) . ?
N6 Li74 2.036(7) . ?
N6 Li79 2.025(7) . ?
C10 C15 1.545(5) . ?
C10 C31 1.546(5) . ?
C10 C35 1.542(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C23 1.549(5) . ?
C13 C24 1.543(5) . ?
C13 C28 1.541(5) . ?
C13 C34 1.546(5) . ?
C14 H14 1.0000 . ?
C14 C17 1.529(5) . ?
C14 C31 1.531(5) . ?
C14 C42 1.532(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C37 1.538(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C37 1.533(5) . ?
C21 H21 1.0000 . ?
C21 C35 1.538(5) . ?
C21 C39 1.533(5) . ?
C21 C42 1.523(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C26 1.527(6) . ?
C22 C55 1.539(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C55 1.538(5) . ?
C26 H26 1.0000 . ?
C26 C28 1.542(5) . ?
C26 C62 1.517(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C51 1.532(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C39 1.533(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C68 1.510(5) . ?
C40 C73 1.508(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C51 H51 1.0000 . ?
C51 C52 1.521(5) . ?
C51 C62 1.524(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C55 1.518(5) . ?
C55 H55 1.0000 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C70 1.517(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C76 1.470(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C73 1.486(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C76 1.520(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
Li74 Li79 2.429(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
Si3 N4 1.707(3) . ?
Si3 C38 1.891(4) . ?
Si3 C46 1.886(4) . ?
Si3 C56 1.886(4) . ?
Si3 Li65 3.052(6) . ?
Si3 Li77 2.924(6) . ?
Si4 N8 1.699(3) . ?
Si4 C33 1.885(4) . ?
Si4 C49 1.892(4) . ?
Si4 C57 1.889(4) . ?
Si4 Li65 2.930(6) . ?
Si4 Li77 3.093(7) . ?
O1 C44 1.442(4) . ?
O1 C54 1.443(4) . ?
O1 Li65 1.967(7) . ?
N4 C11 1.473(4) . ?
N4 Li65 2.020(7) . ?
N4 Li77 2.032(7) . ?
O7 C71 1.442(5) . ?
O7 Li77 1.965(7) . ?
O7 C78 1.428(5) . ?
N8 C9 1.481(4) . ?
N8 Li65 2.044(7) . ?
N8 Li77 2.032(7) . ?
C9 C25 1.543(5) . ?
C9 C29 1.536(5) . ?
C9 C47 1.533(5) . ?
C11 C18 1.544(5) . ?
C11 C19 1.542(5) . ?
C11 C30 1.542(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C45 1.531(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.528(5) . ?
C20 H20 1.0000 . ?
C20 C58 1.537(5) . ?
C20 C61 1.533(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C59 1.538(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C53 1.531(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C48 1.536(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C46 1.551(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C43 1.536(5) . ?
C41 C53 1.539(5) . ?
C43 H43 1.0000 . ?
C43 C47 1.530(5) . ?
C43 C63 1.531(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C60 1.509(5) . ?
C45 H45 1.0000 . ?
C45 C50 1.531(5) . ?
C45 C58 1.529(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48 1.0000 . ?
C48 C50 1.525(5) . ?
C48 C61 1.528(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C53 H53 1.0000 . ?
C53 C67 1.525(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C72 1.488(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59 1.0000 . ?
C59 C63 1.526(6) . ?
C59 C67 1.511(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C72 1.507(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
Li65 Li77 2.429(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C80 1.431(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C78 1.381(7) . ?
C75 C80 1.510(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
N6 Si1 C12 108.10(15) . . ?
N6 Si1 C16 118.15(16) . . ?
N6 Si1 C36 116.95(16) . . ?
N6 Si1 Li74 39.23(15) . . ?
N6 Si1 Li79 38.91(16) . . ?
C12 Si1 C36 104.23(17) . . ?
C12 Si1 Li74 82.33(16) . . ?
C12 Si1 Li79 73.11(17) . . ?
C16 Si1 C12 103.38(17) . . ?
C16 Si1 C36 104.40(17) . . ?
C16 Si1 Li74 155.71(17) . . ?
C16 Si1 Li79 111.45(17) . . ?
C36 Si1 Li74 96.81(17) . . ?
C36 Si1 Li79 143.72(17) . . ?
Li79 Si1 Li74 46.98(17) . . ?
N5 Si2 C23 107.84(15) . . ?
N5 Si2 Li74 40.06(15) . . ?
N5 Si2 Li79 41.83(16) . . ?
N5 Si2 C1 115.70(16) . . ?
N5 Si2 C2 117.74(17) . . ?
C23 Si2 Li74 69.51(17) . . ?
C23 Si2 Li79 84.57(16) . . ?
Li79 Si2 Li74 48.06(17) . . ?
C1 Si2 C23 105.06(17) . . ?
C1 Si2 Li74 137.66(17) . . ?
C1 Si2 Li79 90.17(17) . . ?
C1 Si2 C2 104.36(18) . . ?
C2 Si2 C23 104.98(17) . . ?
C2 Si2 Li74 117.74(18) . . ?
C2 Si2 Li79 159.50(18) . . ?
C64 O2 Li74 128.3(3) . . ?
C66 O2 C64 105.8(3) . . ?
C66 O2 Li74 122.1(3) . . ?
C68 O3 C69 105.3(3) . . ?
C68 O3 Li79 130.3(3) . . ?
C69 O3 Li79 124.0(3) . . ?
Si2 N5 Li74 107.2(2) . . ?
Si2 N5 Li79 104.7(2) . . ?
C10 N5 Si2 123.2(2) . . ?
C10 N5 Li74 120.9(3) . . ?
C10 N5 Li79 115.9(3) . . ?
Li74 N5 Li79 73.4(3) . . ?
Si1 N6 Li74 108.8(2) . . ?
Si1 N6 Li79 109.1(2) . . ?
C13 N6 Si1 123.0(2) . . ?
C13 N6 Li74 115.6(3) . . ?
C13 N6 Li79 116.2(3) . . ?
Li79 N6 Li74 73.5(3) . . ?
N5 C10 C15 113.6(3) . . ?
N5 C10 C31 111.7(3) . . ?
N5 C10 C35 109.7(3) . . ?
C15 C10 C31 107.2(3) . . ?
C35 C10 C15 107.5(3) . . ?
C35 C10 C31 106.8(3) . . ?
Si1 C12 H12A 107.8 . . ?
Si1 C12 H12B 107.8 . . ?
H12A C12 H12B 107.2 . . ?
C23 C12 Si1 117.8(3) . . ?
C23 C12 H12A 107.8 . . ?
C23 C12 H12B 107.8 . . ?
N6 C13 C24 111.2(3) . . ?
N6 C13 C28 110.2(3) . . ?
N6 C13 C34 113.7(3) . . ?
C24 C13 C34 107.5(3) . . ?
C28 C13 C24 107.2(3) . . ?
C28 C13 C34 106.7(3) . . ?
C17 C14 H14 109.6 . . ?
C17 C14 C31 109.7(3) . . ?
C17 C14 C42 109.1(3) . . ?
C31 C14 H14 109.6 . . ?
C31 C14 C42 109.2(3) . . ?
C42 C14 H14 109.6 . . ?
C10 C15 H15A 109.2 . . ?
C10 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C37 C15 C10 112.0(3) . . ?
C37 C15 H15A 109.2 . . ?
C37 C15 H15B 109.2 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.7 . . ?
C14 C17 H17B 109.7 . . ?
C14 C17 C37 109.7(3) . . ?
H17A C17 H17B 108.2 . . ?
C37 C17 H17A 109.7 . . ?
C37 C17 H17B 109.7 . . ?
C35 C21 H21 109.5 . . ?
C39 C21 H21 109.5 . . ?
C39 C21 C35 109.5(3) . . ?
C42 C21 H21 109.5 . . ?
C42 C21 C35 109.2(3) . . ?
C42 C21 C39 109.6(3) . . ?
H22A C22 H22B 108.3 . . ?
C26 C22 H22A 109.8 . . ?
C26 C22 H22B 109.8 . . ?
C26 C22 C55 109.3(3) . . ?
C55 C22 H22A 109.8 . . ?
C55 C22 H22B 109.8 . . ?
Si2 C23 H23A 108.0 . . ?
Si2 C23 H23B 108.0 . . ?
C12 C23 Si2 117.2(3) . . ?
C12 C23 H23A 108.0 . . ?
C12 C23 H23B 108.0 . . ?
H23A C23 H23B 107.2 . . ?
C13 C24 H24A 109.3 . . ?
C13 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C55 C24 C13 111.8(3) . . ?
C55 C24 H24A 109.3 . . ?
C55 C24 H24B 109.3 . . ?
C22 C26 H26 109.6 . . ?
C22 C26 C28 109.0(3) . . ?
C28 C26 H26 109.6 . . ?
C62 C26 C22 109.8(3) . . ?
C62 C26 H26 109.6 . . ?
C62 C26 C28 109.4(3) . . ?
C13 C28 C26 111.9(3) . . ?
C13 C28 H28A 109.2 . . ?
C13 C28 H28B 109.2 . . ?
C26 C28 H28A 109.2 . . ?
C26 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C10 C31 H31A 109.2 . . ?
C10 C31 H31B 109.2 . . ?
C14 C31 C10 111.9(3) . . ?
C14 C31 H31A 109.2 . . ?
C14 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C13 C34 H34A 109.3 . . ?
C13 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C51 C34 C13 111.7(3) . . ?
C51 C34 H34A 109.3 . . ?
C51 C34 H34B 109.3 . . ?
C10 C35 H35A 109.2 . . ?
C10 C35 H35B 109.2 . . ?
C21 C35 C10 112.1(3) . . ?
C21 C35 H35A 109.2 . . ?
C21 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C37 H37 109.6 . . ?
C17 C37 C15 108.6(3) . . ?
C17 C37 H37 109.6 . . ?
C39 C37 C15 110.0(3) . . ?
C39 C37 C17 109.4(3) . . ?
C39 C37 H37 109.6 . . ?
C21 C39 H39A 109.9 . . ?
C21 C39 H39B 109.9 . . ?
C37 C39 C21 109.1(3) . . ?
C37 C39 H39A 109.9 . . ?
C37 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
H40A C40 H40B 108.9 . . ?
C68 C40 H40A 110.8 . . ?
C68 C40 H40B 110.8 . . ?
C73 C40 H40A 110.8 . . ?
C73 C40 H40B 110.8 . . ?
C73 C40 C68 104.8(3) . . ?
C14 C42 H42A 109.7 . . ?
C14 C42 H42B 109.7 . . ?
C21 C42 C14 109.7(3) . . ?
C21 C42 H42A 109.7 . . ?
C21 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C34 C51 H51 109.4 . . ?
C52 C51 C34 109.9(3) . . ?
C52 C51 H51 109.4 . . ?
C52 C51 C62 109.9(3) . . ?
C62 C51 C34 109.0(3) . . ?
C62 C51 H51 109.4 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C55 C52 C51 109.5(3) . . ?
C55 C52 H52A 109.8 . . ?
C55 C52 H52B 109.8 . . ?
C22 C55 H55 109.6 . . ?
C24 C55 C22 109.1(3) . . ?
C24 C55 H55 109.6 . . ?
C52 C55 C22 109.4(3) . . ?
C52 C55 C24 109.6(3) . . ?
C52 C55 H55 109.6 . . ?
C26 C62 C51 109.5(3) . . ?
C26 C62 H62A 109.8 . . ?
C26 C62 H62B 109.8 . . ?
C51 C62 H62A 109.8 . . ?
C51 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
O2 C64 H64A 110.5 . . ?
O2 C64 H64B 110.5 . . ?
O2 C64 C70 106.4(3) . . ?
H64A C64 H64B 108.6 . . ?
C70 C64 H64A 110.5 . . ?
C70 C64 H64B 110.5 . . ?
O2 C66 H66A 110.6 . . ?
O2 C66 H66B 110.6 . . ?
O2 C66 C76 105.7(4) . . ?
H66A C66 H66B 108.7 . . ?
C76 C66 H66A 110.6 . . ?
C76 C66 H66B 110.6 . . ?
O3 C68 C40 106.4(3) . . ?
O3 C68 H68A 110.5 . . ?
O3 C68 H68B 110.5 . . ?
C40 C68 H68A 110.5 . . ?
C40 C68 H68B 110.5 . . ?
H68A C68 H68B 108.6 . . ?
O3 C69 H69A 110.6 . . ?
O3 C69 H69B 110.6 . . ?
O3 C69 C73 105.5(3) . . ?
H69A C69 H69B 108.8 . . ?
C73 C69 H69A 110.6 . . ?
C73 C69 H69B 110.6 . . ?
C64 C70 H70A 111.0 . . ?
C64 C70 H70B 111.0 . . ?
C64 C70 C76 103.6(3) . . ?
H70A C70 H70B 109.0 . . ?
C76 C70 H70A 111.0 . . ?
C76 C70 H70B 111.0 . . ?
C40 C73 H73A 110.9 . . ?
C40 C73 H73B 110.9 . . ?
C69 C73 C40 104.3(4) . . ?
C69 C73 H73A 110.9 . . ?
C69 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
Si2 Li74 Si1 88.04(17) . . ?
O2 Li74 Si1 112.6(3) . . ?
O2 Li74 Si2 114.9(3) . . ?
O2 Li74 N5 126.9(3) . . ?
O2 Li74 N6 125.9(3) . . ?
O2 Li74 Li79 179.0(4) . . ?
N5 Li74 Si1 106.7(3) . . ?
N5 Li74 Si2 32.77(13) . . ?
N5 Li74 N6 106.3(3) . . ?
N5 Li74 Li79 54.0(2) . . ?
N6 Li74 Si1 32.01(12) . . ?
N6 Li74 Si2 104.3(2) . . ?
N6 Li74 Li79 53.1(2) . . ?
Li79 Li74 Si1 66.5(2) . . ?
Li79 Li74 Si2 65.6(2) . . ?
C66 C76 C70 106.0(4) . . ?
C66 C76 H76A 110.5 . . ?
C66 C76 H76B 110.5 . . ?
C70 C76 H76A 110.5 . . ?
C70 C76 H76B 110.5 . . ?
H76A C76 H76B 108.7 . . ?
Si2 Li79 Si1 88.41(16) . . ?
O3 Li79 Si1 114.0(3) . . ?
O3 Li79 Si2 115.4(3) . . ?
O3 Li79 N5 128.3(3) . . ?
O3 Li79 N6 125.9(3) . . ?
O3 Li79 Li74 178.1(4) . . ?
N5 Li79 Si1 105.8(2) . . ?
N5 Li79 Si2 33.46(13) . . ?
N5 Li79 Li74 52.6(2) . . ?
N6 Li79 Si1 31.94(13) . . ?
N6 Li79 Si2 105.2(2) . . ?
N6 Li79 N5 105.4(3) . . ?
N6 Li79 Li74 53.5(2) . . ?
Li74 Li79 Si1 66.5(2) . . ?
Li74 Li79 Si2 66.4(2) . . ?
N4 Si3 C38 117.53(17) . . ?
N4 Si3 C46 107.40(16) . . ?
N4 Si3 C56 117.34(17) . . ?
N4 Si3 Li65 38.55(15) . . ?
N4 Si3 Li77 42.71(16) . . ?
C38 Si3 Li65 100.15(18) . . ?
C38 Si3 Li77 147.77(19) . . ?
C46 Si3 C38 103.45(19) . . ?
C46 Si3 C56 105.37(19) . . ?
C46 Si3 Li65 79.50(17) . . ?
C46 Si3 Li77 70.54(18) . . ?
C56 Si3 C38 104.30(19) . . ?
C56 Si3 Li65 153.01(18) . . ?
C56 Si3 Li77 107.82(19) . . ?
Li77 Si3 Li65 47.90(17) . . ?
N8 Si4 C33 106.49(16) . . ?
N8 Si4 C49 117.03(17) . . ?
N8 Si4 C57 117.21(17) . . ?
N8 Si4 Li65 42.89(15) . . ?
N8 Si4 Li77 37.61(16) . . ?
C33 Si4 C49 104.74(18) . . ?
C33 Si4 C57 106.22(18) . . ?
C33 Si4 Li65 68.88(17) . . ?
C33 Si4 Li77 80.08(17) . . ?
C49 Si4 Li65 146.74(18) . . ?
C49 Si4 Li77 99.73(18) . . ?
C57 Si4 C49 104.04(19) . . ?
C57 Si4 Li65 109.09(18) . . ?
C57 Si4 Li77 152.71(19) . . ?
Li65 Si4 Li77 47.46(17) . . ?
C44 O1 C54 108.2(3) . . ?
C44 O1 Li65 126.1(3) . . ?
C54 O1 Li65 122.6(3) . . ?
Si3 N4 Li65 109.7(2) . . ?
Si3 N4 Li77 102.6(2) . . ?
C11 N4 Si3 123.3(2) . . ?
C11 N4 Li65 116.4(3) . . ?
C11 N4 Li77 120.4(3) . . ?
Li65 N4 Li77 73.7(3) . . ?
C71 O7 Li77 124.6(3) . . ?
C78 O7 C71 107.2(3) . . ?
C78 O7 Li77 126.8(3) . . ?
Si4 N8 Li65 102.7(2) . . ?
Si4 N8 Li77 111.7(2) . . ?
C9 N8 Si4 123.1(2) . . ?
C9 N8 Li65 119.9(3) . . ?
C9 N8 Li77 115.4(3) . . ?
Li77 N8 Li65 73.1(3) . . ?
N8 C9 C25 113.3(3) . . ?
N8 C9 C29 111.6(3) . . ?
N8 C9 C47 109.6(3) . . ?
C29 C9 C25 107.9(3) . . ?
C47 C9 C25 106.7(3) . . ?
C47 C9 C29 107.4(3) . . ?
N4 C11 C18 111.8(3) . . ?
N4 C11 C19 114.3(3) . . ?
N4 C11 C30 109.8(3) . . ?
C19 C11 C18 107.4(3) . . ?
C30 C11 C18 106.2(3) . . ?
C30 C11 C19 106.9(3) . . ?
C11 C18 H18A 109.0 . . ?
C11 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C45 C18 C11 112.7(3) . . ?
C45 C18 H18A 109.0 . . ?
C45 C18 H18B 109.0 . . ?
C11 C19 H19A 109.2 . . ?
C11 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C11 112.2(3) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20 109.6 . . ?
C19 C20 C58 109.5(3) . . ?
C19 C20 C61 109.5(3) . . ?
C58 C20 H20 109.6 . . ?
C61 C20 H20 109.6 . . ?
C61 C20 C58 109.0(3) . . ?
C9 C25 H25A 109.4 . . ?
C9 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C59 C25 C9 111.2(3) . . ?
C59 C25 H25A 109.4 . . ?
C59 C25 H25B 109.4 . . ?
C9 C29 H29A 109.3 . . ?
C9 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C53 C29 C9 111.8(3) . . ?
C53 C29 H29A 109.3 . . ?
C53 C29 H29B 109.3 . . ?
C11 C30 H30A 109.1 . . ?
C11 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C48 C30 C11 112.4(3) . . ?
C48 C30 H30A 109.1 . . ?
C48 C30 H30B 109.1 . . ?
Si4 C33 H33A 108.2 . . ?
Si4 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C46 C33 Si4 116.3(3) . . ?
C46 C33 H33A 108.2 . . ?
C46 C33 H33B 108.2 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H41A C41 H41B 108.4 . . ?
C43 C41 H41A 110.0 . . ?
C43 C41 H41B 110.0 . . ?
C43 C41 C53 108.6(3) . . ?
C53 C41 H41A 110.0 . . ?
C53 C41 H41B 110.0 . . ?
C41 C43 H43 109.6 . . ?
C47 C43 C41 109.7(3) . . ?
C47 C43 H43 109.6 . . ?
C47 C43 C63 109.1(3) . . ?
C63 C43 C41 109.3(3) . . ?
C63 C43 H43 109.6 . . ?
O1 C44 H44A 110.4 . . ?
O1 C44 H44B 110.4 . . ?
O1 C44 C60 106.4(3) . . ?
H44A C44 H44B 108.6 . . ?
C60 C44 H44A 110.4 . . ?
C60 C44 H44B 110.4 . . ?
C18 C45 H45 109.7 . . ?
C50 C45 C18 108.9(3) . . ?
C50 C45 H45 109.7 . . ?
C58 C45 C18 109.3(3) . . ?
C58 C45 H45 109.7 . . ?
C58 C45 C50 109.5(3) . . ?
Si3 C46 H46A 108.0 . . ?
Si3 C46 H46B 108.0 . . ?
C33 C46 Si3 117.2(3) . . ?
C33 C46 H46A 108.0 . . ?
C33 C46 H46B 108.0 . . ?
H46A C46 H46B 107.2 . . ?
C9 C47 H47A 109.1 . . ?
C9 C47 H47B 109.1 . . ?
C43 C47 C9 112.5(3) . . ?
C43 C47 H47A 109.1 . . ?
C43 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C30 C48 H48 109.5 . . ?
C50 C48 C30 109.6(3) . . ?
C50 C48 H48 109.5 . . ?
C50 C48 C61 109.5(3) . . ?
C61 C48 C30 109.0(3) . . ?
C61 C48 H48 109.5 . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.8 . . ?
C45 C50 H50B 109.8 . . ?
C48 C50 C45 109.4(3) . . ?
C48 C50 H50A 109.8 . . ?
C48 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C29 C53 C41 109.3(3) . . ?
C29 C53 H53 109.5 . . ?
C41 C53 H53 109.5 . . ?
C67 C53 C29 109.6(3) . . ?
C67 C53 C41 109.3(3) . . ?
C67 C53 H53 109.5 . . ?
O1 C54 H54A 110.3 . . ?
O1 C54 H54B 110.3 . . ?
O1 C54 C72 106.9(3) . . ?
H54A C54 H54B 108.6 . . ?
C72 C54 H54A 110.3 . . ?
C72 C54 H54B 110.3 . . ?
Si3 C56 H56A 109.5 . . ?
Si3 C56 H56B 109.5 . . ?
Si3 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si4 C57 H57A 109.5 . . ?
Si4 C57 H57B 109.5 . . ?
Si4 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C20 C58 H58A 109.8 . . ?
C20 C58 H58B 109.8 . . ?
C45 C58 C20 109.5(3) . . ?
C45 C58 H58A 109.8 . . ?
C45 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?
C25 C59 H59 109.3 . . ?
C63 C59 C25 109.9(3) . . ?
C63 C59 H59 109.3 . . ?
C67 C59 C25 109.5(3) . . ?
C67 C59 H59 109.3 . . ?
C67 C59 C63 109.6(3) . . ?
C44 C60 H60A 111.4 . . ?
C44 C60 H60B 111.4 . . ?
H60A C60 H60B 109.3 . . ?
C72 C60 C44 101.7(3) . . ?
C72 C60 H60A 111.4 . . ?
C72 C60 H60B 111.4 . . ?
C20 C61 H61A 109.8 . . ?
C20 C61 H61B 109.8 . . ?
C48 C61 C20 109.5(3) . . ?
C48 C61 H61A 109.8 . . ?
C48 C61 H61B 109.8 . . ?
H61A C61 H61B 108.2 . . ?
C43 C63 H63A 109.9 . . ?
C43 C63 H63B 109.9 . . ?
C59 C63 C43 109.0(3) . . ?
C59 C63 H63A 109.9 . . ?
C59 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
Si4 Li65 Si3 89.99(17) . . ?
O1 Li65 Si3 113.1(3) . . ?
O1 Li65 Si4 113.3(3) . . ?
O1 Li65 N4 122.2(3) . . ?
O1 Li65 N8 131.1(3) . . ?
O1 Li65 Li77 175.6(4) . . ?
N4 Li65 Si3 31.77(13) . . ?
N4 Li65 Si4 109.9(3) . . ?
N4 Li65 N8 106.1(3) . . ?
N4 Li65 Li77 53.4(2) . . ?
N8 Li65 Si3 103.9(2) . . ?
N8 Li65 Si4 34.44(13) . . ?
N8 Li65 Li77 53.2(2) . . ?
Li77 Li65 Si3 63.3(2) . . ?
Li77 Li65 Si4 69.8(2) . . ?
C53 C67 H67A 109.7 . . ?
C53 C67 H67B 109.7 . . ?
C59 C67 C53 109.9(3) . . ?
C59 C67 H67A 109.7 . . ?
C59 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
O7 C71 H71A 110.2 . . ?
O7 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
C80 C71 O7 107.5(4) . . ?
C80 C71 H71A 110.2 . . ?
C80 C71 H71B 110.2 . . ?
C54 C72 C60 103.2(3) . . ?
C54 C72 H72A 111.1 . . ?
C54 C72 H72B 111.1 . . ?
C60 C72 H72A 111.1 . . ?
C60 C72 H72B 111.1 . . ?
H72A C72 H72B 109.1 . . ?
H75A C75 H75B 108.8 . . ?
C78 C75 H75A 110.7 . . ?
C78 C75 H75B 110.7 . . ?
C78 C75 C80 105.4(5) . . ?
C80 C75 H75A 110.7 . . ?
C80 C75 H75B 110.7 . . ?
Si3 Li77 Si4 89.31(17) . . ?
N4 Li77 Si3 34.74(13) . . ?
N4 Li77 Si4 103.8(3) . . ?
N4 Li77 N8 106.1(3) . . ?
N4 Li77 Li65 52.9(2) . . ?
O7 Li77 Si3 112.1(3) . . ?
O7 Li77 Si4 116.6(3) . . ?
O7 Li77 N4 128.1(3) . . ?
O7 Li77 N8 125.4(3) . . ?
O7 Li77 Li65 179.0(4) . . ?
N8 Li77 Si3 108.7(3) . . ?
N8 Li77 Si4 30.67(13) . . ?
N8 Li77 Li65 53.7(2) . . ?
Li65 Li77 Si3 68.8(2) . . ?
Li65 Li77 Si4 62.7(2) . . ?
O7 C78 H78A 109.7 . . ?
O7 C78 H78B 109.7 . . ?
C75 C78 O7 109.9(4) . . ?
C75 C78 H78A 109.7 . . ?
C75 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
C71 C80 C75 105.2(4) . . ?
C71 C80 H80A 110.7 . . ?
C71 C80 H80B 110.7 . . ?
C75 C80 H80A 110.7 . . ?
C75 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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 N6 C13 C24 -88.1(3) . . . . ?
Si1 N6 C13 C28 153.1(2) . . . . ?
Si1 N6 C13 C34 33.4(4) . . . . ?
Si1 C12 C23 Si2 -101.5(3) . . . . ?
Si2 N5 C10 C15 42.5(4) . . . . ?
Si2 N5 C10 C31 -79.0(3) . . . . ?
Si2 N5 C10 C35 162.7(2) . . . . ?
O2 C64 C70 C76 14.9(5) . . . . ?
O2 C66 C76 C70 -26.1(5) . . . . ?
O3 C69 C73 C40 28.8(5) . . . . ?
N5 Si2 C23 C12 71.8(3) . . . . ?
N5 C10 C15 C37 178.1(3) . . . . ?
N5 C10 C31 C14 -177.8(3) . . . . ?
N5 C10 C35 C21 178.9(3) . . . . ?
N6 Si1 C12 C23 58.3(3) . . . . ?
N6 C13 C24 C55 -178.2(3) . . . . ?
N6 C13 C28 C26 179.0(3) . . . . ?
N6 C13 C34 C51 179.8(3) . . . . ?
C10 C15 C37 C17 60.5(4) . . . . ?
C10 C15 C37 C39 -59.2(4) . . . . ?
C12 Si1 N6 C13 168.5(3) . . . . ?
C12 Si1 N6 Li74 -51.5(3) . . . . ?
C12 Si1 N6 Li79 26.9(3) . . . . ?
C13 C24 C55 C22 60.1(4) . . . . ?
C13 C24 C55 C52 -59.6(4) . . . . ?
C13 C34 C51 C52 59.4(4) . . . . ?
C13 C34 C51 C62 -61.1(4) . . . . ?
C14 C17 C37 C15 -59.9(4) . . . . ?
C14 C17 C37 C39 60.2(4) . . . . ?
C15 C10 C31 C14 57.1(4) . . . . ?
C15 C10 C35 C21 -57.1(4) . . . . ?
C15 C37 C39 C21 59.3(4) . . . . ?
C16 Si1 N6 C13 51.7(3) . . . . ?
C16 Si1 N6 Li74 -168.3(2) . . . . ?
C16 Si1 N6 Li79 -89.9(3) . . . . ?
C16 Si1 C12 C23 -175.7(3) . . . . ?
C17 C14 C31 C10 -59.3(4) . . . . ?
C17 C14 C42 C21 60.1(4) . . . . ?
C17 C37 C39 C21 -59.9(4) . . . . ?
C22 C26 C28 C13 -60.4(4) . . . . ?
C22 C26 C62 C51 59.7(4) . . . . ?
C23 Si2 N5 C10 165.2(3) . . . . ?
C23 Si2 N5 Li74 17.4(3) . . . . ?
C23 Si2 N5 Li79 -59.4(3) . . . . ?
C24 C13 C28 C26 57.8(4) . . . . ?
C24 C13 C34 C51 -56.6(4) . . . . ?
C26 C22 C55 C24 -60.2(4) . . . . ?
C26 C22 C55 C52 59.7(4) . . . . ?
C28 C13 C24 C55 -57.7(4) . . . . ?
C28 C13 C34 C51 58.2(4) . . . . ?
C28 C26 C62 C51 -59.9(4) . . . . ?
C31 C10 C15 C37 -57.9(4) . . . . ?
C31 C10 C35 C21 57.6(4) . . . . ?
C31 C14 C17 C37 59.8(4) . . . . ?
C31 C14 C42 C21 -59.8(4) . . . . ?
C34 C13 C24 C55 56.7(4) . . . . ?
C34 C13 C28 C26 -57.2(4) . . . . ?
C34 C51 C52 C55 -59.8(4) . . . . ?
C34 C51 C62 C26 60.7(4) . . . . ?
C35 C10 C15 C37 56.6(4) . . . . ?
C35 C10 C31 C14 -57.9(4) . . . . ?
C35 C21 C39 C37 -59.5(4) . . . . ?
C35 C21 C42 C14 59.5(4) . . . . ?
C36 Si1 N6 C13 -74.3(3) . . . . ?
C36 Si1 N6 Li74 65.6(3) . . . . ?
C36 Si1 N6 Li79 144.1(2) . . . . ?
C36 Si1 C12 C23 -66.8(3) . . . . ?
C39 C21 C35 C10 60.1(4) . . . . ?
C39 C21 C42 C14 -60.5(4) . . . . ?
C42 C14 C17 C37 -59.9(4) . . . . ?
C42 C14 C31 C10 60.3(4) . . . . ?
C42 C21 C35 C10 -59.9(4) . . . . ?
C42 C21 C39 C37 60.3(4) . . . . ?
C51 C52 C55 C22 -59.8(4) . . . . ?
C51 C52 C55 C24 59.8(4) . . . . ?
C52 C51 C62 C26 -59.8(4) . . . . ?
C55 C22 C26 C28 60.1(4) . . . . ?
C55 C22 C26 C62 -59.7(4) . . . . ?
C62 C26 C28 C13 59.6(4) . . . . ?
C62 C51 C52 C55 60.1(4) . . . . ?
C64 O2 C66 C76 36.3(4) . . . . ?
C64 C70 C76 C66 6.7(5) . . . . ?
C66 O2 C64 C70 -31.8(4) . . . . ?
C68 O3 C69 C73 -38.4(5) . . . . ?
C68 C40 C73 C69 -9.0(6) . . . . ?
C69 O3 C68 C40 32.4(5) . . . . ?
C73 C40 C68 O3 -13.9(5) . . . . ?
Li74 Si1 N6 C13 -140.0(4) . . . . ?
Li74 Si1 N6 Li79 78.5(3) . . . . ?
Li74 Si1 C12 C23 28.3(3) . . . . ?
Li74 Si2 N5 C10 147.8(4) . . . . ?
Li74 Si2 N5 Li79 -76.8(3) . . . . ?
Li74 Si2 C23 C12 83.6(3) . . . . ?
Li74 O2 C64 C70 126.4(4) . . . . ?
Li74 O2 C66 C76 -123.6(4) . . . . ?
Li74 N5 C10 C15 -174.0(3) . . . . ?
Li74 N5 C10 C31 64.5(4) . . . . ?
Li74 N5 C10 C35 -53.7(4) . . . . ?
Li74 N6 C13 C24 134.4(3) . . . . ?
Li74 N6 C13 C28 15.6(4) . . . . ?
Li74 N6 C13 C34 -104.1(3) . . . . ?
Li79 Si1 N6 C13 141.6(4) . . . . ?
Li79 Si1 N6 Li74 -78.5(3) . . . . ?
Li79 Si1 C12 C23 75.6(3) . . . . ?
Li79 Si2 N5 C10 -135.4(4) . . . . ?
Li79 Si2 N5 Li74 76.8(3) . . . . ?
Li79 Si2 C23 C12 36.6(3) . . . . ?
Li79 O3 C68 C40 -155.5(4) . . . . ?
Li79 O3 C69 C73 148.8(4) . . . . ?
Li79 N5 C10 C15 -88.5(4) . . . . ?
Li79 N5 C10 C31 150.0(3) . . . . ?
Li79 N5 C10 C35 31.8(4) . . . . ?
Li79 N6 C13 C24 51.0(4) . . . . ?
Li79 N6 C13 C28 -67.7(4) . . . . ?
Li79 N6 C13 C34 172.6(3) . . . . ?
Si3 N4 C11 C18 87.4(3) . . . . ?
Si3 N4 C11 C19 -35.0(4) . . . . ?
Si3 N4 C11 C30 -155.1(2) . . . . ?
Si4 N8 C9 C25 -41.8(4) . . . . ?
Si4 N8 C9 C29 80.2(3) . . . . ?
Si4 N8 C9 C47 -160.9(3) . . . . ?
Si4 C33 C46 Si3 107.2(3) . . . . ?
O1 C44 C60 C72 -31.4(4) . . . . ?
O1 C54 C72 C60 -29.2(5) . . . . ?
N4 Si3 C46 C33 -60.4(3) . . . . ?
N4 C11 C18 C45 177.5(3) . . . . ?
N4 C11 C19 C20 -178.8(3) . . . . ?
N4 C11 C30 C48 -178.1(3) . . . . ?
O7 C71 C80 C75 -16.9(7) . . . . ?
N8 Si4 C33 C46 -62.0(3) . . . . ?
N8 C9 C25 C59 -178.6(3) . . . . ?
N8 C9 C29 C53 177.9(3) . . . . ?
N8 C9 C47 C43 -178.4(3) . . . . ?
C9 C25 C59 C63 60.5(4) . . . . ?
C9 C25 C59 C67 -60.0(4) . . . . ?
C9 C29 C53 C41 -61.0(4) . . . . ?
C9 C29 C53 C67 58.8(4) . . . . ?
C11 C18 C45 C50 -60.6(4) . . . . ?
C11 C18 C45 C58 59.0(4) . . . . ?
C11 C19 C20 C58 -59.7(4) . . . . ?
C11 C19 C20 C61 59.7(4) . . . . ?
C11 C30 C48 C50 59.9(4) . . . . ?
C11 C30 C48 C61 -60.0(4) . . . . ?
C18 C11 C19 C20 56.5(4) . . . . ?
C18 C11 C30 C48 -57.1(4) . . . . ?
C18 C45 C50 C48 59.4(4) . . . . ?
C18 C45 C58 C20 -59.2(4) . . . . ?
C19 C11 C18 C45 -56.3(4) . . . . ?
C19 C11 C30 C48 57.4(4) . . . . ?
C19 C20 C58 C45 59.7(4) . . . . ?
C19 C20 C61 C48 -59.6(4) . . . . ?
C25 C9 C29 C53 -56.9(4) . . . . ?
C25 C9 C47 C43 58.6(4) . . . . ?
C25 C59 C63 C43 -59.8(4) . . . . ?
C25 C59 C67 C53 60.0(4) . . . . ?
C29 C9 C25 C59 57.3(4) . . . . ?
C29 C9 C47 C43 -56.9(4) . . . . ?
C29 C53 C67 C59 -59.4(4) . . . . ?
C30 C11 C18 C45 57.8(4) . . . . ?
C30 C11 C19 C20 -57.1(4) . . . . ?
C30 C48 C50 C45 -59.3(4) . . . . ?
C30 C48 C61 C20 59.4(4) . . . . ?
C33 Si4 N8 C9 -168.6(3) . . . . ?
C33 Si4 N8 Li65 -29.4(3) . . . . ?
C33 Si4 N8 Li77 47.3(3) . . . . ?
C38 Si3 N4 C11 72.7(3) . . . . ?
C38 Si3 N4 Li65 -70.4(3) . . . . ?
C38 Si3 N4 Li77 -147.3(2) . . . . ?
C38 Si3 C46 C33 64.6(3) . . . . ?
C41 C43 C47 C9 59.2(4) . . . . ?
C41 C43 C63 C59 -60.8(4) . . . . ?
C41 C53 C67 C59 60.3(4) . . . . ?
C43 C41 C53 C29 60.0(4) . . . . ?
C43 C41 C53 C67 -60.0(4) . . . . ?
C44 O1 C54 C72 9.6(5) . . . . ?
C44 C60 C72 C54 36.3(5) . . . . ?
C46 Si3 N4 C11 -171.3(3) . . . . ?
C46 Si3 N4 Li65 45.6(3) . . . . ?
C46 Si3 N4 Li77 -31.3(3) . . . . ?
C47 C9 C25 C59 -57.9(4) . . . . ?
C47 C9 C29 C53 57.7(4) . . . . ?
C47 C43 C63 C59 59.2(4) . . . . ?
C49 Si4 N8 C9 74.7(3) . . . . ?
C49 Si4 N8 Li65 -146.1(2) . . . . ?
C49 Si4 N8 Li77 -69.4(3) . . . . ?
C49 Si4 C33 C46 62.6(3) . . . . ?
C50 C45 C58 C20 60.1(4) . . . . ?
C50 C48 C61 C20 -60.6(4) . . . . ?
C53 C41 C43 C47 -59.1(4) . . . . ?
C53 C41 C43 C63 60.5(4) . . . . ?
C54 O1 C44 C60 14.1(4) . . . . ?
C56 Si3 N4 C11 -52.9(3) . . . . ?
C56 Si3 N4 Li65 163.9(2) . . . . ?
C56 Si3 N4 Li77 87.0(3) . . . . ?
C56 Si3 C46 C33 173.8(3) . . . . ?
C57 Si4 N8 C9 -50.0(3) . . . . ?
C57 Si4 N8 Li65 89.2(3) . . . . ?
C57 Si4 N8 Li77 165.9(3) . . . . ?
C57 Si4 C33 C46 172.4(3) . . . . ?
C58 C20 C61 C48 60.2(4) . . . . ?
C58 C45 C50 C48 -60.1(4) . . . . ?
C61 C20 C58 C45 -60.0(4) . . . . ?
C61 C48 C50 C45 60.2(4) . . . . ?
C63 C43 C47 C9 -60.5(4) . . . . ?
C63 C59 C67 C53 -60.6(4) . . . . ?
Li65 Si3 N4 C11 143.1(4) . . . . ?
Li65 Si3 N4 Li77 -76.9(3) . . . . ?
Li65 Si3 C46 C33 -33.4(3) . . . . ?
Li65 Si4 N8 C9 -139.2(4) . . . . ?
Li65 Si4 N8 Li77 76.7(3) . . . . ?
Li65 Si4 C33 C46 -83.0(3) . . . . ?
Li65 O1 C44 C60 174.7(3) . . . . ?
Li65 O1 C54 C72 -151.9(4) . . . . ?
Li65 N4 C11 C18 -131.7(3) . . . . ?
Li65 N4 C11 C19 105.9(3) . . . . ?
Li65 N4 C11 C30 -14.2(4) . . . . ?
Li65 N8 C9 C25 -174.5(3) . . . . ?
Li65 N8 C9 C29 -52.4(4) . . . . ?
Li65 N8 C9 C47 66.4(4) . . . . ?
C67 C59 C63 C43 60.6(4) . . . . ?
C71 O7 C78 C75 9.1(7) . . . . ?
Li77 Si3 N4 C11 -140.0(4) . . . . ?
Li77 Si3 N4 Li65 76.9(3) . . . . ?
Li77 Si3 C46 C33 -82.3(3) . . . . ?
Li77 Si4 N8 C9 144.1(4) . . . . ?
Li77 Si4 N8 Li65 -76.7(3) . . . . ?
Li77 Si4 C33 C46 -34.9(3) . . . . ?
Li77 N4 C11 C18 -45.9(4) . . . . ?
Li77 N4 C11 C19 -168.3(3) . . . . ?
Li77 N4 C11 C30 71.6(4) . . . . ?
Li77 O7 C71 C80 -161.9(5) . . . . ?
Li77 O7 C78 C75 176.4(5) . . . . ?
Li77 N8 C9 C25 101.1(4) . . . . ?
Li77 N8 C9 C29 -136.9(3) . . . . ?
Li77 N8 C9 C47 -18.0(4) . . . . ?
C78 O7 C71 C80 5.7(6) . . . . ?
C78 C75 C80 C71 22.3(8) . . . . ?
C80 C75 C78 O7 -19.3(8) . . . . ?
C1 Si2 N5 C10 -77.6(3) . . . . ?
C1 Si2 N5 Li74 134.6(2) . . . . ?
C1 Si2 N5 Li79 57.8(3) . . . . ?
C1 Si2 C23 C12 -52.2(3) . . . . ?
C2 Si2 N5 C10 46.7(3) . . . . ?
C2 Si2 N5 Li74 -101.1(3) . . . . ?
C2 Si2 N5 Li79 -177.8(2) . . . . ?
C2 Si2 C23 C12 -161.9(3) . . . . ?

_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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2351479'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         '0.5(C26 H46 B F N2 Si2)'
_chemical_formula_sum            'C13 H23 B0.5 F0.5 N Si'
_chemical_formula_weight         236.331
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.08275 0.07119 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   28.241(2)
_cell_length_b                   11.0525(8)
_cell_length_c                   16.7187(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.342(4)
_cell_angle_gamma                90
_cell_volume                     5218.5(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.21
_exptl_crystal_description       block
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      .
_exptl_crystal_F_000             2066.285
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.9998
_diffrn_reflns_Laue_measured_fraction_max 0.9998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67077
_diffrn_reflns_point_group_measured_fraction_full 0.9998
_diffrn_reflns_point_group_measured_fraction_max 0.9998
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              33
_reflns_limit_h_min              -33
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7751
_reflns_number_total             9172
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.6515
_refine_diff_density_min         -0.8875
_refine_diff_density_rms         0.1218
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             10.2924
_refine_ls_goodness_of_fit_ref   1.0325
_refine_ls_matrix_type           full
_refine_ls_number_constraints    140
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.0325
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1142P)²+0.9207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1693
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C22(H22), C25(H25), C27(H27), C35(H35), C37(H37), C38(H38),
 C40(H40), C46(H46), C47(H47), C53(H53), C54(H54)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b),
 C15(H15a,H15b), C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b), C23(H23a,H23b),
  C26(H26a,H26b), C28(H28a,H28b), C29(H29a,H29b), C30(H30a,H30b), C31(H31a,
 H31b), C32(H32a,H32b), C33(H33a,H33b), C34(H34a,H34b), C36(H36a,H36b),
 C39(H39a,H39b), C41(H41a,H41b), C42(H42a,H42b), C45(H45a,H45b), C50(H50a,H50b),
  C52(H52a,H52b), C55(H55a,H55b), C56(H56a,H56b), C57(H57a,H57b)
2.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C43(H43a,H43b,H43c), C48(H48a,H48b,H48c), C49(H49a,H49b,
 H49c), C51(H51a,H51b,H51c), C58(H58a,H58b,H58c), C59(H59a,H59b,H59c), C60(H60a,
 H60b,H60c)
;
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
Si1 Si 0.397234(19) 0.26250(5) 0.48324(3) 0.01490(16) Uani 1.000000
Si2 Si 0.09698(2) -0.19660(6) 0.02814(3) 0.01711(17) Uani 1.000000
Si3 Si 0.36511(2) -0.04220(6) 0.48243(3) 0.01739(17) Uani 1.000000
Si4 Si 0.12903(2) -0.49812(6) 0.00765(3) 0.01827(17) Uani 1.000000
F1 F 0.13941(5) -0.36103(11) 0.22404(7) 0.0223(3) Uani 1.000000
F2 F 0.35266(4) 0.12121(11) 0.27752(7) 0.0193(3) Uani 1.000000
N3 N 0.11108(6) -0.46069(16) 0.10605(10) 0.0137(4) Uani 1.000000
N4 N 0.35864(6) 0.22610(15) 0.40246(9) 0.0125(4) Uani 1.000000
N5 N 0.38183(6) 0.00208(15) 0.38541(10) 0.0140(4) Uani 1.000000
N6 N 0.13492(6) -0.23638(15) 0.10830(10) 0.0131(4) Uani 1.000000
C7 C 0.37842(7) -0.14931(19) 0.27411(12) 0.0158(4) Uani 1.000000
C8 C 0.15971(7) -0.09154(19) 0.21577(12) 0.0148(4) Uani 1.000000
C9 C 0.41076(7) -0.07440(18) 0.32909(12) 0.0135(4) Uani 1.000000
C10 C 0.17479(7) -0.15881(19) 0.13962(11) 0.0130(4) Uani 1.000000
C11 C 0.18969(7) -0.06445(19) 0.07669(12) 0.0162(4) Uani 1.000000
C12 C 0.21930(7) -0.23585(19) 0.15750(12) 0.0151(4) Uani 1.000000
C13 C 0.12440(7) -0.62382(19) 0.20948(12) 0.0168(4) Uani 1.000000
C14 C 0.08745(7) -0.55385(18) 0.15946(12) 0.0140(4) Uani 1.000000
C15 C 0.31209(7) 0.41681(19) 0.43157(12) 0.0167(4) Uani 1.000000
C16 C 0.32447(7) 0.31923(18) 0.36898(11) 0.0128(4) Uani 1.000000
C17 C 0.05904(7) -0.64646(19) 0.10985(13) 0.0186(5) Uani 1.000000
C18 C 0.27689(7) 0.25829(19) 0.34667(12) 0.0148(4) Uani 1.000000
C19 C 0.43949(8) -0.3144(2) 0.26646(14) 0.0239(5) Uani 1.000000
C20 C 0.09979(7) -0.7165(2) 0.26427(13) 0.0210(5) Uani 1.000000
C21 C 0.36785(8) 0.3046(2) 0.57997(12) 0.0257(5) Uani 1.000000
C22 C 0.25980(7) -0.15671(19) 0.18980(12) 0.0165(4) Uani 1.000000
C23 C 0.41199(8) 0.0209(2) 0.55081(13) 0.0251(5) Uani 1.000000
B24 B 0.12827(8) -0.3525(2) 0.14438(13) 0.0151(5) Uani 1.000000
C25 C 0.40777(7) -0.2286(2) 0.21735(13) 0.0195(5) Uani 1.000000
C26 C 0.44344(7) -0.1609(2) 0.37611(13) 0.0201(5) Uani 1.000000
C27 C 0.02790(8) -0.5835(2) 0.27100(13) 0.0223(5) Uani 1.000000
C28 C 0.34536(7) 0.38416(19) 0.29527(12) 0.0166(5) Uani 1.000000
C29 C 0.15822(8) -0.3656(2) -0.04280(12) 0.0251(5) Uani 1.000000
C30 C 0.21406(8) 0.0811(2) 0.18302(13) 0.0205(5) Uani 1.000000
C31 C 0.27369(7) -0.0623(2) 0.12755(13) 0.0188(5) Uani 1.000000
C32 C 0.05144(7) -0.49155(19) 0.21508(13) 0.0172(5) Uani 1.000000
C33 C 0.43608(7) 0.1309(2) 0.51111(13) 0.0215(5) Uani 1.000000
C34 C 0.24352(7) -0.0921(2) 0.26642(12) 0.0184(5) Uani 1.000000
C35 C 0.23025(7) 0.01576(19) 0.10769(12) 0.0174(5) Uani 1.000000
C36 C 0.07194(8) -0.8078(2) 0.21317(14) 0.0257(5) Uani 1.000000
C37 C 0.20073(7) -0.01181(19) 0.24722(12) 0.0169(5) Uani 1.000000
C38 C 0.27684(8) 0.5098(2) 0.39730(13) 0.0197(5) Uani 1.000000
C39 C 0.44367(7) 0.00462(19) 0.27720(13) 0.0179(5) Uani 1.000000
C40 C 0.24194(7) 0.3502(2) 0.31053(13) 0.0191(5) Uani 1.000000
C41 C 0.29860(8) 0.5711(2) 0.32438(13) 0.0243(5) Uani 1.000000
C42 C 0.23050(7) 0.4463(2) 0.37285(13) 0.0215(5) Uani 1.000000
C43 C 0.43826(8) 0.3882(2) 0.45568(14) 0.0275(5) Uani 1.000000
B44 B 0.36473(8) 0.1168(2) 0.35696(13) 0.0141(5) Uani 1.000000
C45 C 0.06632(8) -0.6492(2) 0.31990(13) 0.0233(5) Uani 1.000000
C46 C 0.30961(8) 0.4754(2) 0.26063(13) 0.0207(5) Uani 1.000000
C47 C 0.47271(7) -0.0735(2) 0.21930(13) 0.0203(5) Uani 1.000000
C48 C 0.08016(8) -0.5409(2) -0.06346(13) 0.0281(5) Uani 1.000000
C49 C 0.08095(9) -0.0316(2) 0.01843(16) 0.0347(6) Uani 1.000000
C50 C 0.43884(8) -0.1466(2) 0.16588(13) 0.0224(5) Uani 1.000000
C51 C 0.03720(7) -0.2650(2) 0.04492(13) 0.0229(5) Uani 1.000000
C52 C 0.50447(7) -0.1602(2) 0.26727(14) 0.0238(5) Uani 1.000000
C53 C 0.03441(8) -0.7394(2) 0.16450(14) 0.0244(5) Uani 1.000000
C54 C 0.47302(8) -0.2401(2) 0.31925(13) 0.0219(5) Uani 1.000000
C55 C 0.12587(8) -0.2568(2) -0.06399(12) 0.0269(5) Uani 1.000000
C56 C 0.00014(7) -0.6756(2) 0.22042(14) 0.0262(5) Uani 1.000000
C57 C 0.26400(8) 0.4098(2) 0.23672(12) 0.0216(5) Uani 1.000000
C58 C 0.35559(9) -0.2084(2) 0.49999(14) 0.0309(6) Uani 1.000000
C59 C 0.30495(8) 0.0204(2) 0.50611(13) 0.0257(5) Uani 1.000000
C60 C 0.17310(9) -0.6250(2) 0.00847(15) 0.0349(6) Uani 1.000000
H7a H 0.35769(7) -0.20142(19) 0.30697(12) 0.0189(5) Uiso 1.000000
H7b H 0.35799(7) -0.09436(19) 0.24234(12) 0.0189(5) Uiso 1.000000
H8a H 0.13182(7) -0.04021(19) 0.20391(12) 0.0178(5) Uiso 1.000000
H8b H 0.15064(7) -0.15084(19) 0.25734(12) 0.0178(5) Uiso 1.000000
H11a H 0.19993(7) -0.10659(19) 0.02748(12) 0.0194(5) Uiso 1.000000
H11b H 0.16214(7) -0.01301(19) 0.06282(12) 0.0194(5) Uiso 1.000000
H12a H 0.21146(7) -0.29887(19) 0.19737(12) 0.0181(5) Uiso 1.000000
H12b H 0.22961(7) -0.27685(19) 0.10792(12) 0.0181(5) Uiso 1.000000
H13a H 0.14651(7) -0.66636(19) 0.17336(12) 0.0202(5) Uiso 1.000000
H13b H 0.14297(7) -0.56630(19) 0.24247(12) 0.0202(5) Uiso 1.000000
H15a H 0.29813(7) 0.37760(19) 0.47917(12) 0.0200(5) Uiso 1.000000
H15b H 0.34139(7) 0.45887(19) 0.44871(12) 0.0200(5) Uiso 1.000000
H17a H 0.03492(7) -0.60361(19) 0.07730(13) 0.0223(6) Uiso 1.000000
H17b H 0.08061(7) -0.68923(19) 0.07293(13) 0.0223(6) Uiso 1.000000
H18a H 0.28266(7) 0.19271(19) 0.30758(12) 0.0177(5) Uiso 1.000000
H18b H 0.26286(7) 0.22171(19) 0.39511(12) 0.0177(5) Uiso 1.000000
H19a H 0.41962(8) -0.3672(2) 0.30029(14) 0.0287(6) Uiso 1.000000
H19b H 0.45806(8) -0.3664(2) 0.23003(14) 0.0287(6) Uiso 1.000000
H20 H 0.12419(7) -0.7604(2) 0.29676(13) 0.0251(6) Uiso 1.000000
H21a H 0.3580(5) 0.3896(5) 0.5779(4) 0.0385(8) Uiso 1.000000
H21b H 0.3400(3) 0.2532(10) 0.5880(5) 0.0385(8) Uiso 1.000000
H21c H 0.3902(2) 0.2930(14) 0.62436(16) 0.0385(8) Uiso 1.000000
H22 H 0.28779(7) -0.20890(19) 0.20241(12) 0.0198(5) Uiso 1.000000
H23a H 0.43595(8) -0.0422(2) 0.56244(13) 0.0301(6) Uiso 1.000000
H23b H 0.39752(8) 0.0459(2) 0.60200(13) 0.0301(6) Uiso 1.000000
H25 H 0.38612(7) -0.2770(2) 0.18223(13) 0.0234(6) Uiso 1.000000
H26a H 0.42404(7) -0.2136(2) 0.41084(13) 0.0241(6) Uiso 1.000000
H26b H 0.46494(7) -0.1132(2) 0.41085(13) 0.0241(6) Uiso 1.000000
H27 H 0.00582(8) -0.5406(2) 0.30795(13) 0.0268(6) Uiso 1.000000
H28a H 0.35349(7) 0.32364(19) 0.25391(12) 0.0200(5) Uiso 1.000000
H28b H 0.37477(7) 0.42699(19) 0.31096(12) 0.0200(5) Uiso 1.000000
H29a H 0.18401(8) -0.3361(2) -0.00750(12) 0.0302(6) Uiso 1.000000
H29b H 0.17300(8) -0.3948(2) -0.09274(12) 0.0302(6) Uiso 1.000000
H30a H 0.23982(8) 0.1338(2) 0.20326(13) 0.0246(6) Uiso 1.000000
H30b H 0.18635(8) 0.1327(2) 0.17041(13) 0.0246(6) Uiso 1.000000
H31a H 0.29953(7) -0.0108(2) 0.14880(13) 0.0226(6) Uiso 1.000000
H31b H 0.28513(7) -0.1030(2) 0.07856(13) 0.0226(6) Uiso 1.000000
H32a H 0.02684(7) -0.45087(19) 0.18234(13) 0.0207(5) Uiso 1.000000
H32b H 0.06784(7) -0.42907(19) 0.24739(13) 0.0207(5) Uiso 1.000000
H33a H 0.45202(7) 0.1024(2) 0.46202(13) 0.0259(6) Uiso 1.000000
H33b H 0.46105(7) 0.1608(2) 0.54795(13) 0.0259(6) Uiso 1.000000
H34a H 0.23482(7) -0.1528(2) 0.30737(12) 0.0220(6) Uiso 1.000000
H34b H 0.26967(7) -0.0420(2) 0.28811(12) 0.0220(6) Uiso 1.000000
H35 H 0.23877(7) 0.07657(19) 0.06589(12) 0.0209(6) Uiso 1.000000
H36a H 0.09369(8) -0.8510(2) 0.17675(14) 0.0309(6) Uiso 1.000000
H36b H 0.05651(8) -0.8683(2) 0.24809(14) 0.0309(6) Uiso 1.000000
H37 H 0.19050(7) 0.03132(19) 0.29677(12) 0.0203(5) Uiso 1.000000
H38 H 0.26993(8) 0.5722(2) 0.43890(13) 0.0236(6) Uiso 1.000000
H39a H 0.46543(7) 0.05091(19) 0.31233(13) 0.0214(6) Uiso 1.000000
H39b H 0.42439(7) 0.06322(19) 0.24626(13) 0.0214(6) Uiso 1.000000
H40 H 0.21215(7) 0.3075(2) 0.29444(13) 0.0229(6) Uiso 1.000000
H41a H 0.27623(8) 0.6316(2) 0.30231(13) 0.0291(6) Uiso 1.000000
H41b H 0.32807(8) 0.6135(2) 0.34021(13) 0.0291(6) Uiso 1.000000
H42a H 0.21577(7) 0.4083(2) 0.42019(13) 0.0258(6) Uiso 1.000000
H42b H 0.20794(7) 0.5060(2) 0.35028(13) 0.0258(6) Uiso 1.000000
H43a H 0.4571(4) 0.3641(6) 0.4093(6) 0.0413(8) Uiso 1.000000
H43b H 0.41980(8) 0.4606(5) 0.4425(9) 0.0413(8) Uiso 1.000000
H43c H 0.4594(4) 0.4057(10) 0.5009(4) 0.0413(8) Uiso 1.000000
H45a H 0.05129(8) -0.7072(2) 0.35705(13) 0.0280(6) Uiso 1.000000
H45b H 0.08442(8) -0.5896(2) 0.35208(13) 0.0280(6) Uiso 1.000000
H46 H 0.32348(8) 0.5155(2) 0.21258(13) 0.0249(6) Uiso 1.000000
H47 H 0.49283(7) -0.0201(2) 0.18523(13) 0.0243(6) Uiso 1.000000
H48a H 0.0702(4) -0.6242(5) -0.0528(7) 0.0422(8) Uiso 1.000000
H48b H 0.0533(2) -0.4861(9) -0.0561(7) 0.0422(8) Uiso 1.000000
H48c H 0.09156(19) -0.5347(14) -0.11856(13) 0.0422(8) Uiso 1.000000
H49a H 0.0773(6) 0.0037(4) 0.07180(16) 0.0521(9) Uiso 1.000000
H49b H 0.1061(3) 0.0111(4) -0.0101(9) 0.0521(9) Uiso 1.000000
H49c H 0.0511(3) -0.0239(2) -0.0114(9) 0.0521(9) Uiso 1.000000
H50a H 0.41859(8) -0.0908(2) 0.13446(13) 0.0269(6) Uiso 1.000000
H50b H 0.45730(8) -0.1964(2) 0.12799(13) 0.0269(6) Uiso 1.000000
H51a H 0.03987(11) -0.3534(2) 0.0450(9) 0.0343(7) Uiso 1.000000
H51b H 0.0249(2) -0.2378(11) 0.0966(4) 0.0343(7) Uiso 1.000000
H51c H 0.01557(16) -0.2396(11) 0.0020(5) 0.0343(7) Uiso 1.000000
H52a H 0.52324(7) -0.2109(2) 0.23040(14) 0.0285(6) Uiso 1.000000
H52b H 0.52665(7) -0.1135(2) 0.30140(14) 0.0285(6) Uiso 1.000000
H53 H 0.01642(8) -0.7983(2) 0.13059(14) 0.0293(6) Uiso 1.000000
H54 H 0.49336(8) -0.2961(2) 0.35149(13) 0.0263(6) Uiso 1.000000
H55a H 0.10128(8) -0.2828(2) -0.10280(12) 0.0323(7) Uiso 1.000000
H55b H 0.14494(8) -0.1922(2) -0.08921(12) 0.0323(7) Uiso 1.000000
H56a H -0.02473(7) -0.6337(2) 0.18893(14) 0.0315(7) Uiso 1.000000
H56b H -0.01535(7) -0.7355(2) 0.25569(14) 0.0315(7) Uiso 1.000000
H57a H 0.27106(8) 0.3473(2) 0.19606(12) 0.0259(6) Uiso 1.000000
H57b H 0.24134(8) 0.4682(2) 0.21302(12) 0.0259(6) Uiso 1.000000
H58a H 0.3400(5) -0.2442(4) 0.4531(4) 0.0464(9) Uiso 1.000000
H58b H 0.38622(10) -0.2480(3) 0.5088(10) 0.0464(9) Uiso 1.000000
H58c H 0.3356(5) -0.2197(2) 0.5472(6) 0.0464(9) Uiso 1.000000
H59a H 0.30576(16) 0.1089(2) 0.5026(9) 0.0386(8) Uiso 1.000000
H59b H 0.28170(12) -0.0113(11) 0.4677(6) 0.0386(8) Uiso 1.000000
H59c H 0.2960(2) -0.0037(12) 0.5604(4) 0.0386(8) Uiso 1.000000
H60a H 0.2005(3) -0.6021(7) 0.0414(9) 0.0523(9) Uiso 1.000000
H60b H 0.1584(2) -0.6977(5) 0.0308(10) 0.0523(9) Uiso 1.000000
H60c H 0.1835(5) -0.6414(11) -0.04631(19) 0.0523(9) Uiso 1.000000


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 N4 1.7766(16) . ?
Si1 C21 1.881(2) . ?
Si1 C33 1.879(2) . ?
Si1 C43 1.868(2) . ?
Si2 N6 1.7665(16) . ?
Si2 C49 1.886(3) . ?
Si2 C51 1.873(2) . ?
Si2 C55 1.870(2) . ?
Si3 N5 1.7615(17) . ?
Si3 C23 1.878(2) . ?
Si3 C58 1.880(2) . ?
Si3 C59 1.879(2) . ?
Si4 N3 1.7733(17) . ?
Si4 C29 1.883(2) . ?
Si4 C48 1.877(2) . ?
Si4 C60 1.875(2) . ?
F1 B24 1.370(3) . ?
F2 B44 1.370(2) . ?
N3 C14 1.520(2) . ?
N3 B24 1.440(3) . ?
N4 C16 1.516(2) . ?
N4 B44 1.439(3) . ?
N5 C9 1.509(2) . ?
N5 B44 1.436(3) . ?
N6 C10 1.507(2) . ?
N6 B24 1.431(3) . ?
C7 C9 1.534(3) . ?
C7 C25 1.538(3) . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C8 C10 1.537(3) . ?
C8 C37 1.545(3) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C9 C26 1.541(3) . ?
C9 C39 1.546(3) . ?
C10 C11 1.542(3) . ?
C10 C12 1.546(3) . ?
C11 C35 1.536(3) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C12 C22 1.535(3) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C13 C14 1.541(3) . ?
C13 C20 1.543(3) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C14 C17 1.540(3) . ?
C14 C32 1.544(3) . ?
C15 C16 1.544(3) . ?
C15 C38 1.539(3) . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C16 C18 1.547(3) . ?
C16 C28 1.546(3) . ?
C17 C53 1.543(3) . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C18 C40 1.538(3) . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C19 C25 1.538(3) . ?
C19 C54 1.529(3) . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C20 C36 1.536(3) . ?
C20 C45 1.525(3) . ?
C20 H20 1.0000 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 C31 1.527(3) . ?
C22 C34 1.539(3) . ?
C22 H22 1.0000 . ?
C23 C33 1.545(3) . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C25 C50 1.530(3) . ?
C25 H25 1.0000 . ?
C26 C54 1.542(3) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C27 C32 1.535(3) . ?
C27 C45 1.537(3) . ?
C27 C56 1.536(3) . ?
C27 H27 1.0000 . ?
C28 C46 1.538(3) . ?
C28 H28a 0.9900 . ?
C28 H28b 0.9900 . ?
C29 C55 1.549(3) . ?
C29 H29a 0.9900 . ?
C29 H29b 0.9900 . ?
C30 C35 1.524(3) . ?
C30 C37 1.534(3) . ?
C30 H30a 0.9900 . ?
C30 H30b 0.9900 . ?
C31 C35 1.535(3) . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C32 H32a 0.9900 . ?
C32 H32b 0.9900 . ?
C33 H33a 0.9900 . ?
C33 H33b 0.9900 . ?
C34 C37 1.532(3) . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
C35 H35 1.0000 . ?
C36 C53 1.532(3) . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
C37 H37 1.0000 . ?
C38 C41 1.527(3) . ?
C38 C42 1.538(3) . ?
C38 H38 1.0000 . ?
C39 C47 1.538(3) . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C40 C42 1.524(3) . ?
C40 C57 1.534(3) . ?
C40 H40 1.0000 . ?
C41 C46 1.535(3) . ?
C41 H41a 0.9900 . ?
C41 H41b 0.9900 . ?
C42 H42a 0.9900 . ?
C42 H42b 0.9900 . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
C45 H45a 0.9900 . ?
C45 H45b 0.9900 . ?
C46 C57 1.529(3) . ?
C46 H46 1.0000 . ?
C47 C50 1.535(3) . ?
C47 C52 1.535(3) . ?
C47 H47 1.0000 . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C50 H50a 0.9900 . ?
C50 H50b 0.9900 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C52 C54 1.528(3) . ?
C52 H52a 0.9900 . ?
C52 H52b 0.9900 . ?
C53 C56 1.523(3) . ?
C53 H53 1.0000 . ?
C54 H54 1.0000 . ?
C55 H55a 0.9900 . ?
C55 H55b 0.9900 . ?
C56 H56a 0.9900 . ?
C56 H56b 0.9900 . ?
C57 H57a 0.9900 . ?
C57 H57b 0.9900 . ?
C58 H58a 0.9800 . ?
C58 H58b 0.9800 . ?
C58 H58c 0.9800 . ?
C59 H59a 0.9800 . ?
C59 H59b 0.9800 . ?
C59 H59c 0.9800 . ?
C60 H60a 0.9800 . ?
C60 H60b 0.9800 . ?
C60 H60c 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
C21 Si1 N4 115.97(9) . . ?
C33 Si1 N4 111.58(9) . . ?
C33 Si1 C21 103.78(10) . . ?
C43 Si1 N4 111.07(9) . . ?
C43 Si1 C21 107.80(11) . . ?
C43 Si1 C33 105.94(10) . . ?
C49 Si2 N6 116.76(10) . . ?
C51 Si2 N6 109.21(9) . . ?
C51 Si2 C49 100.79(11) . . ?
C55 Si2 N6 105.70(9) . . ?
C55 Si2 C49 112.28(12) . . ?
C55 Si2 C51 112.21(10) . . ?
C23 Si3 N5 105.39(9) . . ?
C58 Si3 N5 117.04(10) . . ?
C58 Si3 C23 111.62(11) . . ?
C59 Si3 N5 109.85(9) . . ?
C59 Si3 C23 111.73(11) . . ?
C59 Si3 C58 101.35(11) . . ?
C29 Si4 N3 111.25(9) . . ?
C48 Si4 N3 115.67(9) . . ?
C48 Si4 C29 103.55(10) . . ?
C60 Si4 N3 111.17(10) . . ?
C60 Si4 C29 107.03(11) . . ?
C60 Si4 C48 107.58(12) . . ?
C14 N3 Si4 121.06(13) . . ?
B24 N3 Si4 120.60(14) . . ?
B24 N3 C14 116.70(16) . . ?
C16 N4 Si1 120.88(13) . . ?
B44 N4 Si1 121.16(13) . . ?
B44 N4 C16 116.94(15) . . ?
C9 N5 Si3 124.61(13) . . ?
B44 N5 Si3 117.30(14) . . ?
B44 N5 C9 118.02(16) . . ?
C10 N6 Si2 124.80(13) . . ?
B24 N6 Si2 117.55(13) . . ?
B24 N6 C10 117.61(16) . . ?
C25 C7 C9 110.87(16) . . ?
H7a C7 C9 109.47(11) . . ?
H7a C7 C25 109.47(11) . . ?
H7b C7 C9 109.47(11) . . ?
H7b C7 C25 109.47(11) . . ?
H7b C7 H7a 108.1 . . ?
C37 C8 C10 110.30(16) . . ?
H8a C8 C10 109.60(10) . . ?
H8a C8 C37 109.60(11) . . ?
H8b C8 C10 109.60(11) . . ?
H8b C8 C37 109.60(11) . . ?
H8b C8 H8a 108.1 . . ?
C7 C9 N5 110.70(15) . . ?
C26 C9 N5 110.73(16) . . ?
C26 C9 C7 108.86(17) . . ?
C39 C9 N5 111.31(16) . . ?
C39 C9 C7 109.05(16) . . ?
C39 C9 C26 106.05(16) . . ?
C8 C10 N6 110.67(15) . . ?
C11 C10 N6 110.74(15) . . ?
C11 C10 C8 108.44(17) . . ?
C12 C10 N6 111.03(16) . . ?
C12 C10 C8 109.59(15) . . ?
C12 C10 C11 106.25(16) . . ?
C35 C11 C10 111.47(16) . . ?
H11a C11 C10 109.33(11) . . ?
H11a C11 C35 109.33(11) . . ?
H11b C11 C10 109.33(11) . . ?
H11b C11 C35 109.33(11) . . ?
H11b C11 H11a 108.0 . . ?
C22 C12 C10 110.94(16) . . ?
H12a C12 C10 109.45(10) . . ?
H12a C12 C22 109.45(11) . . ?
H12b C12 C10 109.45(10) . . ?
H12b C12 C22 109.45(11) . . ?
H12b C12 H12a 108.0 . . ?
C20 C13 C14 110.46(16) . . ?
H13a C13 C14 109.56(11) . . ?
H13a C13 C20 109.56(11) . . ?
H13b C13 C14 109.56(11) . . ?
H13b C13 C20 109.56(11) . . ?
H13b C13 H13a 108.1 . . ?
C13 C14 N3 111.13(15) . . ?
C17 C14 N3 111.29(16) . . ?
C17 C14 C13 107.91(16) . . ?
C32 C14 N3 110.17(16) . . ?
C32 C14 C13 110.07(16) . . ?
C32 C14 C17 106.13(16) . . ?
C38 C15 C16 111.26(16) . . ?
H15a C15 C16 109.38(11) . . ?
H15a C15 C38 109.38(11) . . ?
H15b C15 C16 109.38(10) . . ?
H15b C15 C38 109.38(11) . . ?
H15b C15 H15a 108.0 . . ?
C15 C16 N4 111.73(15) . . ?
C18 C16 N4 110.09(15) . . ?
C18 C16 C15 105.52(16) . . ?
C28 C16 N4 111.37(15) . . ?
C28 C16 C15 107.76(16) . . ?
C28 C16 C18 110.18(16) . . ?
C53 C17 C14 111.02(17) . . ?
H17a C17 C14 109.43(11) . . ?
H17a C17 C53 109.43(11) . . ?
H17b C17 C14 109.43(11) . . ?
H17b C17 C53 109.43(12) . . ?
H17b C17 H17a 108.0 . . ?
C40 C18 C16 111.20(16) . . ?
H18a C18 C16 109.39(11) . . ?
H18a C18 C40 109.39(11) . . ?
H18b C18 C16 109.39(10) . . ?
H18b C18 C40 109.39(11) . . ?
H18b C18 H18a 108.0 . . ?
C54 C19 C25 109.51(17) . . ?
H19a C19 C25 109.77(12) . . ?
H19a C19 C54 109.77(12) . . ?
H19b C19 C25 109.77(12) . . ?
H19b C19 C54 109.77(11) . . ?
H19b C19 H19a 108.2 . . ?
C36 C20 C13 109.71(18) . . ?
C45 C20 C13 108.72(18) . . ?
C45 C20 C36 110.05(18) . . ?
H20 C20 C13 109.45(11) . . ?
H20 C20 C36 109.45(12) . . ?
H20 C20 C45 109.45(11) . . ?
H21a C21 Si1 109.5 . . ?
H21b C21 Si1 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 Si1 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C31 C22 C12 110.09(16) . . ?
C34 C22 C12 109.35(16) . . ?
C34 C22 C31 109.25(17) . . ?
H22 C22 C12 109.38(11) . . ?
H22 C22 C31 109.38(11) . . ?
H22 C22 C34 109.38(11) . . ?
C33 C23 Si3 109.95(14) . . ?
H23a C23 Si3 109.67(7) . . ?
H23a C23 C33 109.67(11) . . ?
H23b C23 Si3 109.67(7) . . ?
H23b C23 C33 109.67(12) . . ?
H23b C23 H23a 108.2 . . ?
N3 B24 F1 116.76(19) . . ?
N6 B24 F1 116.22(18) . . ?
N6 B24 N3 127.02(19) . . ?
C19 C25 C7 109.65(18) . . ?
C50 C25 C7 108.79(17) . . ?
C50 C25 C19 109.34(17) . . ?
H25 C25 C7 109.68(10) . . ?
H25 C25 C19 109.68(11) . . ?
H25 C25 C50 109.68(11) . . ?
C54 C26 C9 111.26(17) . . ?
H26a C26 C9 109.38(11) . . ?
H26a C26 C54 109.38(12) . . ?
H26b C26 C9 109.38(11) . . ?
H26b C26 C54 109.38(11) . . ?
H26b C26 H26a 108.0 . . ?
C45 C27 C32 109.25(17) . . ?
C56 C27 C32 108.97(18) . . ?
C56 C27 C45 109.64(19) . . ?
H27 C27 C32 109.66(12) . . ?
H27 C27 C45 109.66(12) . . ?
H27 C27 C56 109.66(12) . . ?
C46 C28 C16 110.58(16) . . ?
H28a C28 C16 109.53(11) . . ?
H28a C28 C46 109.53(11) . . ?
H28b C28 C16 109.53(10) . . ?
H28b C28 C46 109.53(11) . . ?
H28b C28 H28a 108.1 . . ?
C55 C29 Si4 116.54(15) . . ?
H29a C29 Si4 108.16(7) . . ?
H29a C29 C55 108.16(12) . . ?
H29b C29 Si4 108.16(7) . . ?
H29b C29 C55 108.16(11) . . ?
H29b C29 H29a 107.3 . . ?
C37 C30 C35 109.72(17) . . ?
H30a C30 C35 109.72(11) . . ?
H30a C30 C37 109.72(11) . . ?
H30b C30 C35 109.72(11) . . ?
H30b C30 C37 109.72(11) . . ?
H30b C30 H30a 108.2 . . ?
C35 C31 C22 108.87(16) . . ?
H31a C31 C22 109.91(11) . . ?
H31a C31 C35 109.91(11) . . ?
H31b C31 C22 109.91(12) . . ?
H31b C31 C35 109.91(11) . . ?
H31b C31 H31a 108.3 . . ?
C27 C32 C14 111.16(17) . . ?
H32a C32 C14 109.40(11) . . ?
H32a C32 C27 109.40(11) . . ?
H32b C32 C14 109.40(11) . . ?
H32b C32 C27 109.40(12) . . ?
H32b C32 H32a 108.0 . . ?
C23 C33 Si1 117.25(15) . . ?
H33a C33 Si1 107.99(7) . . ?
H33a C33 C23 107.99(12) . . ?
H33b C33 Si1 107.99(7) . . ?
H33b C33 C23 107.99(11) . . ?
H33b C33 H33a 107.2 . . ?
C37 C34 C22 109.48(16) . . ?
H34a C34 C22 109.78(11) . . ?
H34a C34 C37 109.78(11) . . ?
H34b C34 C22 109.78(11) . . ?
H34b C34 C37 109.78(11) . . ?
H34b C34 H34a 108.2 . . ?
C30 C35 C11 108.98(17) . . ?
C31 C35 C11 110.00(17) . . ?
C31 C35 C30 109.33(17) . . ?
H35 C35 C11 109.51(11) . . ?
H35 C35 C30 109.51(11) . . ?
H35 C35 C31 109.51(11) . . ?
C53 C36 C20 108.74(18) . . ?
H36a C36 C20 109.94(12) . . ?
H36a C36 C53 109.94(13) . . ?
H36b C36 C20 109.94(12) . . ?
H36b C36 C53 109.94(12) . . ?
H36b C36 H36a 108.3 . . ?
C30 C37 C8 109.29(16) . . ?
C34 C37 C8 109.24(17) . . ?
C34 C37 C30 109.75(17) . . ?
H37 C37 C8 109.52(11) . . ?
H37 C37 C30 109.52(11) . . ?
H37 C37 C34 109.52(11) . . ?
C41 C38 C15 109.33(17) . . ?
C42 C38 C15 109.99(17) . . ?
C42 C38 C41 109.63(18) . . ?
H38 C38 C15 109.29(11) . . ?
H38 C38 C41 109.29(12) . . ?
H38 C38 C42 109.29(11) . . ?
C47 C39 C9 111.15(17) . . ?
H39a C39 C9 109.40(11) . . ?
H39a C39 C47 109.40(11) . . ?
H39b C39 C9 109.40(11) . . ?
H39b C39 C47 109.40(12) . . ?
H39b C39 H39a 108.0 . . ?
C42 C40 C18 109.28(17) . . ?
C57 C40 C18 109.69(17) . . ?
C57 C40 C42 109.85(18) . . ?
H40 C40 C18 109.34(11) . . ?
H40 C40 C42 109.34(11) . . ?
H40 C40 C57 109.34(11) . . ?
C46 C41 C38 109.46(18) . . ?
H41a C41 C38 109.78(12) . . ?
H41a C41 C46 109.78(11) . . ?
H41b C41 C38 109.78(12) . . ?
H41b C41 C46 109.78(12) . . ?
H41b C41 H41a 108.2 . . ?
C40 C42 C38 108.42(17) . . ?
H42a C42 C38 110.01(12) . . ?
H42a C42 C40 110.01(12) . . ?
H42b C42 C38 110.01(12) . . ?
H42b C42 C40 110.01(11) . . ?
H42b C42 H42a 108.4 . . ?
H43a C43 Si1 109.5 . . ?
H43b C43 Si1 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 Si1 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
N4 B44 F2 116.91(18) . . ?
N5 B44 F2 115.71(18) . . ?
N5 B44 N4 127.38(18) . . ?
C27 C45 C20 110.16(18) . . ?
H45a C45 C20 109.63(12) . . ?
H45a C45 C27 109.63(11) . . ?
H45b C45 C20 109.63(12) . . ?
H45b C45 C27 109.63(13) . . ?
H45b C45 H45a 108.1 . . ?
C41 C46 C28 109.00(17) . . ?
C57 C46 C28 109.76(17) . . ?
C57 C46 C41 109.53(18) . . ?
H46 C46 C28 109.51(11) . . ?
H46 C46 C41 109.51(12) . . ?
H46 C46 C57 109.51(11) . . ?
C50 C47 C39 109.21(17) . . ?
C52 C47 C39 109.48(18) . . ?
C52 C47 C50 109.61(18) . . ?
H47 C47 C39 109.51(11) . . ?
H47 C47 C50 109.51(12) . . ?
H47 C47 C52 109.51(11) . . ?
H48a C48 Si4 109.5 . . ?
H48b C48 Si4 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 Si4 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H49a C49 Si2 109.5 . . ?
H49b C49 Si2 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 Si2 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
C47 C50 C25 110.01(17) . . ?
H50a C50 C25 109.66(11) . . ?
H50a C50 C47 109.66(12) . . ?
H50b C50 C25 109.66(11) . . ?
H50b C50 C47 109.66(11) . . ?
H50b C50 H50a 108.2 . . ?
H51a C51 Si2 109.5 . . ?
H51b C51 Si2 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 Si2 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
C54 C52 C47 108.55(17) . . ?
H52a C52 C47 109.98(11) . . ?
H52a C52 C54 109.98(12) . . ?
H52b C52 C47 109.98(12) . . ?
H52b C52 C54 109.98(12) . . ?
H52b C52 H52a 108.4 . . ?
C36 C53 C17 109.29(17) . . ?
C56 C53 C17 110.25(18) . . ?
C56 C53 C36 110.04(19) . . ?
H53 C53 C17 109.08(11) . . ?
H53 C53 C36 109.08(12) . . ?
H53 C53 C56 109.08(12) . . ?
C26 C54 C19 108.95(17) . . ?
C52 C54 C19 110.01(18) . . ?
C52 C54 C26 109.97(18) . . ?
H54 C54 C19 109.30(12) . . ?
H54 C54 C26 109.30(11) . . ?
H54 C54 C52 109.30(11) . . ?
C29 C55 Si2 110.33(14) . . ?
H55a C55 Si2 109.59(7) . . ?
H55a C55 C29 109.59(11) . . ?
H55b C55 Si2 109.59(8) . . ?
H55b C55 C29 109.59(11) . . ?
H55b C55 H55a 108.1 . . ?
C53 C56 C27 108.71(17) . . ?
H56a C56 C27 109.95(12) . . ?
H56a C56 C53 109.95(12) . . ?
H56b C56 C27 109.95(12) . . ?
H56b C56 C53 109.95(12) . . ?
H56b C56 H56a 108.3 . . ?
C46 C57 C40 109.79(17) . . ?
H57a C57 C40 109.71(12) . . ?
H57a C57 C46 109.71(12) . . ?
H57b C57 C40 109.71(11) . . ?
H57b C57 C46 109.71(12) . . ?
H57b C57 H57a 108.2 . . ?
H58a C58 Si3 109.5 . . ?
H58b C58 Si3 109.5 . . ?
H58b C58 H58a 109.5 . . ?
H58c C58 Si3 109.5 . . ?
H58c C58 H58a 109.5 . . ?
H58c C58 H58b 109.5 . . ?
H59a C59 Si3 109.5 . . ?
H59b C59 Si3 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 Si3 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
H60a C60 Si4 109.5 . . ?
H60b C60 Si4 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 Si4 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 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 N4 C16 C15 -24.93(15) . . . . ?
Si1 N4 C16 C18 -141.84(15) . . . . ?
Si1 N4 C16 C28 95.63(15) . . . . ?
Si1 N4 B44 F2 -147.37(15) . . . . ?
Si1 N4 B44 N5 33.13(17) . . . . ?
Si1 C33 C23 Si3 59.16(14) . . . . ?
Si2 N6 C10 C8 100.26(16) . . . . ?
Si2 N6 C10 C11 -20.02(16) . . . . ?
Si2 N6 C10 C12 -137.80(16) . . . . ?
Si2 N6 B24 F1 -149.48(14) . . . . ?
Si2 N6 B24 N3 30.36(16) . . . . ?
Si2 C55 C29 Si4 58.24(14) . . . . ?
Si3 N5 C9 C7 92.90(16) . . . . ?
Si3 N5 C9 C26 -27.93(16) . . . . ?
Si3 N5 C9 C39 -145.64(16) . . . . ?
Si3 N5 B44 F2 -142.72(14) . . . . ?
Si3 N5 B44 N4 36.79(16) . . . . ?
Si4 N3 C14 C13 90.28(15) . . . . ?
Si4 N3 C14 C17 -30.02(15) . . . . ?
Si4 N3 C14 C32 -147.46(15) . . . . ?
Si4 N3 B24 F1 -140.30(15) . . . . ?
Si4 N3 B24 N6 39.87(17) . . . . ?
F1 B24 N3 C14 25.3(2) . . . . ?
F1 B24 N6 C10 32.5(2) . . . . ?
F2 B44 N4 C16 21.1(2) . . . . ?
F2 B44 N5 C9 34.4(2) . . . . ?
N3 C14 C13 C20 179.12(16) . . . . ?
N3 C14 C17 C53 -178.97(17) . . . . ?
N3 C14 C32 C27 -178.71(16) . . . . ?
N3 B24 N6 C10 -147.6(2) . . . . ?
N4 C16 C15 C38 -179.19(16) . . . . ?
N4 C16 C18 C40 -178.57(15) . . . . ?
N4 C16 C28 C46 178.24(16) . . . . ?
N4 B44 N5 C9 -146.1(2) . . . . ?
N5 C9 C7 C25 -179.25(16) . . . . ?
N5 C9 C26 C54 179.70(17) . . . . ?
N5 C9 C39 C47 -179.42(16) . . . . ?
N6 C10 C8 C37 -179.74(16) . . . . ?
N6 C10 C11 C35 179.84(16) . . . . ?
N6 C10 C12 C22 -179.72(15) . . . . ?
C7 C9 C26 C54 57.78(18) . . . . ?
C7 C9 C39 C47 -57.00(17) . . . . ?
C7 C25 C19 C54 -60.27(18) . . . . ?
C7 C25 C50 C47 60.86(18) . . . . ?
C8 C10 C11 C35 58.24(17) . . . . ?
C8 C10 C12 C22 -57.16(17) . . . . ?
C8 C37 C30 C35 -60.72(18) . . . . ?
C8 C37 C34 C22 61.07(17) . . . . ?
C9 C26 C54 C19 -59.61(19) . . . . ?
C9 C26 C54 C52 61.03(19) . . . . ?
C9 C39 C47 C50 58.16(19) . . . . ?
C9 C39 C47 C52 -61.86(19) . . . . ?
C10 C11 C35 C30 -59.47(18) . . . . ?
C10 C11 C35 C31 60.38(18) . . . . ?
C10 C12 C22 C31 -61.46(18) . . . . ?
C10 C12 C22 C34 58.58(18) . . . . ?
C11 C35 C30 C37 59.97(18) . . . . ?
C11 C35 C31 C22 -58.16(18) . . . . ?
C12 C22 C31 C35 58.85(18) . . . . ?
C12 C22 C34 C37 -60.42(18) . . . . ?
C13 C14 C17 C53 58.86(18) . . . . ?
C13 C14 C32 C27 -55.82(18) . . . . ?
C13 C20 C36 C53 -60.49(19) . . . . ?
C13 C20 C45 C27 61.72(18) . . . . ?
C14 C17 C53 C36 -60.59(19) . . . . ?
C14 C17 C53 C56 60.48(18) . . . . ?
C14 C32 C27 C45 57.38(19) . . . . ?
C14 C32 C27 C56 -62.39(19) . . . . ?
C15 C16 C18 C40 60.71(17) . . . . ?
C15 C16 C28 C46 -58.88(17) . . . . ?
C15 C38 C41 C46 59.99(18) . . . . ?
C15 C38 C42 C40 -59.08(18) . . . . ?
C16 C18 C40 C42 -62.94(18) . . . . ?
C16 C18 C40 C57 57.54(18) . . . . ?
C16 C28 C46 C41 61.08(18) . . . . ?
C16 C28 C46 C57 -58.88(18) . . . . ?
C17 C53 C36 C20 60.1(2) . . . . ?
C17 C53 C56 C27 -59.07(18) . . . . ?
C18 C40 C42 C38 59.79(18) . . . . ?
C18 C40 C57 C46 -60.11(18) . . . . ?
C19 C25 C50 C47 -58.86(18) . . . . ?
C19 C54 C52 C47 60.89(18) . . . . ?
C20 C36 C53 C56 -61.1(2) . . . . ?
C20 C45 C27 C32 -60.65(19) . . . . ?
C20 C45 C27 C56 58.70(19) . . . . ?
C22 C31 C35 C30 61.48(18) . . . . ?
C22 C34 C37 C30 -58.73(18) . . . . ?
C25 C50 C47 C39 -59.99(19) . . . . ?
C25 C50 C47 C52 59.96(19) . . . . ?
C26 C54 C52 C47 -59.10(18) . . . . ?
C27 C56 C53 C36 61.55(19) . . . . ?
C28 C46 C41 C38 -60.92(18) . . . . ?
C28 C46 C57 C40 60.95(18) . . . . ?
C38 C41 C46 C57 59.19(19) . . . . ?
C38 C42 C40 C57 -60.59(19) . . . . ?
C39 C47 C52 C54 59.51(18) . . . . ?
C40 C57 C46 C41 -58.69(19) . . . . ?


_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_mono_a
_database_code_depnum_ccdc_archive 'CCDC 2351480'
_audit_update_record             
;
2024-05-17 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         
'0.5(C26 H45 B N2 Si2), 0.5(C26 H45.578 B N2 Si2), B C24 F20'
_chemical_formula_sum            'C50 H45.289 B2 F20 N2 Si2'
_chemical_formula_weight         1132.006
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.08275 0.07119 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           ' C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      9
_cell_length_a                   38.921(4)
_cell_length_b                   13.4153(13)
_cell_length_c                   19.6360(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.586(6)
_cell_angle_gamma                90
_cell_volume                     10137.7(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7847
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      18.76
_cell_measurement_theta_min      2.33
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7029
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1456 before and 0.1142 after correction.
The Ratio of minimum to maximum transmission is 0.8330.
The λ/2 correction factor is Not present.
;
_exptl_crystal_description       block
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             4623.999
_diffrn_reflns_av_R_equivalents  0.1845
_diffrn_reflns_av_unetI/netI     0.2228
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75688
_diffrn_reflns_point_group_measured_fraction_full 0.9908
_diffrn_reflns_point_group_measured_fraction_max 0.9908
_diffrn_reflns_theta_full        24.9992
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.06
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.982
_reflns_limit_h_max              46
_reflns_limit_h_min              -46
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              23
_reflns_limit_l_min              -22
_reflns_number_gt                8677
_reflns_number_total             17684
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.7476
_refine_diff_density_min         -0.7908
_refine_diff_density_rms         0.1317
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.31(15)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             19.2423
_refine_ls_extinction_coef       0.00158(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0446
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    165
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         17684
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.0939
_refine_ls_restrained_S_all      1.0342
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1292P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2765
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N2B, N2C}
3. Uiso/Uaniso restraints and constraints
Uanis(N2B) = Uanis(N2C)
4. Rigid body (RIGU) restrains
 N2B, C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B, C25B, C26B, N2C, C17C,
 C18C, C19C, C20C, C21C, C22C, C23C, C24C, C25C, C26C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N2A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A} sigma for
1-2: 0.01, 1-3: 0.04
as in
{N2C, C17C, C18C, C19C, C20C, C21C, C22C, C23C, C24C, C25C, C26C}
{N2A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A} sigma for
1-2: 0.01, 1-3: 0.04
as in
{N2B, C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B, C25B, C26B}
6. Others
 Sof(N2C)=Sof(C17C)=Sof(C18C)=Sof(H18c)=Sof(H18d)=Sof(C19C)=Sof(H19C)=
 Sof(C20C)=Sof(H20C)=Sof(C21C)=Sof(H21C)=Sof(C22C)=Sof(H22c)=Sof(H22d)=
 Sof(C23C)=Sof(H23C)=Sof(C24C)=Sof(H24c)=Sof(H24d)=Sof(C25C)=Sof(H25c)=
 Sof(H25d)=Sof(C26C)=Sof(H26c)=Sof(H26d)=1-FVAR(1)
 Sof(N2B)=Sof(C17B)=Sof(C18B)=Sof(H18a)=Sof(H18b)=Sof(C19B)=Sof(H19B)=
 Sof(C20B)=Sof(H20a)=Sof(H20b)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22a)=
 Sof(H22b)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24a)=Sof(H24b)=Sof(C25B)=
 Sof(H25a)=Sof(H25b)=Sof(C26B)=Sof(H26a)=Sof(H26b)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C9A(H9A), C11A(H11A), C13A(H13A), C19A(H19A), C21A(H21A), C23A(H23A),
 C9B(H9B), C11B(H11B), C13B(H13B), C19B(H19B), C21B(H21B), C23B(H23B),
 C19C(H19C), C21C(H21C), C23C(H23C)
7.b Secondary CH2 refined with riding coordinates:
 C1A(H1Aa,H1Ab), C2A(H2Aa,H2Ab), C8A(H8Aa,H8Ab), C10A(H10c,H10d), C12A(H12c,
 H12d), C14A(H14c,H14d), C15A(H15c,H15d), C16A(H16c,H16d), C18A(H18e,H18f),
 C22A(H22e,H22f), C24A(H24e,H24f), C25A(H25e,H25f), C26A(H26e,H26f), C1B(H1Ba,
 H1Bb), C2B(H2Ba,H2Bb), C8B(H8Ba,H8Bb), C10B(H10a,H10b), C12B(H12a,H12b),
 C14B(H14a,H14b), C15B(H15a,H15b), C16B(H16a,H16b), C18B(H18a,H18b), C20B(H20a,
 H20b), C22B(H22a,H22b), C24B(H24a,H24b), C25B(H25a,H25b), C26B(H26a,H26b),
 C18C(H18c,H18d), C22C(H22c,H22d), C24C(H24c,H24d), C25C(H25c,H25d), C26C(H26c,
 H26d)
7.c Me refined with riding coordinates:
 C3A(H3Aa,H3Ab,H3Ac), C4A(H4Aa,H4Ab,H4Ac), C5A(H5Aa,H5Ab,H5Ac), C6A(H6Aa,H6Ab,
 H6Ac), C3B(H3Ba,H3Bb,H3Bc), C4B(H4Ba,H4Bb,H4Bc), C5B(H5Ba,H5Bb,H5Bc), C6B(H6Ba,
 H6Bb,H6Bc)
7.d Aromatic/amide H refined with riding coordinates:
 C20A(H20d), C20C(H20C)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Si1A Si 0.78572(7) 0.12417(19) 0.50485(14) 0.0484(7) Uani 1.000000 . . . .
Si2A Si 0.71644(7) 0.3367(2) 0.53669(14) 0.0578(8) Uani 1.000000 . . . .
N1A N 0.74048(19) 0.0877(6) 0.4974(4) 0.0486(19) Uani 1.000000 . . . .
C1A C 0.7834(3) 0.2667(7) 0.5080(6) 0.063(3) Uani 1.000000 . . . .
H1Aa H 0.8074(3) 0.2932(7) 0.5171(6) 0.075(3) Uiso 1.000000 R . . .
H1Ab H 0.7727(3) 0.2913(7) 0.4622(6) 0.075(3) Uiso 1.000000 R . . .
C2A C 0.7629(3) 0.3086(9) 0.5622(6) 0.073(3) Uani 1.000000 . . . .
H2Aa H 0.7746(3) 0.3708(9) 0.5804(6) 0.088(4) Uiso 1.000000 R . . .
H2Ab H 0.7649(3) 0.2604(9) 0.6008(6) 0.088(4) Uiso 1.000000 R . . .
C3A C 0.8022(3) 0.0765(8) 0.4289(5) 0.067(3) Uani 1.000000 . . . .
H3Aa H 0.8267(3) 0.0949(8) 0.4312(5) 0.101(5) Uiso 1.000000 R . . .
H3Ab H 0.7999(3) 0.0038(8) 0.4274(5) 0.101(5) Uiso 1.000000 R . . .
H3Ac H 0.7887(3) 0.1053(8) 0.3874(5) 0.101(5) Uiso 1.000000 R . . .
C4A C 0.8113(3) 0.0821(9) 0.5861(5) 0.064(3) Uani 1.000000 . . . .
H4Aa H 0.8355(3) 0.1035(9) 0.5878(5) 0.096(4) Uiso 1.000000 R . . .
H4Ab H 0.8017(3) 0.1112(9) 0.6250(5) 0.096(4) Uiso 1.000000 R . . .
H4Ac H 0.8104(3) 0.0092(9) 0.5888(5) 0.096(4) Uiso 1.000000 R . . .
C5A C 0.6887(3) 0.3051(12) 0.6042(6) 0.096(4) Uani 1.000000 . . . .
H5Aa H 0.6946(3) 0.3493(12) 0.6440(6) 0.143(6) Uiso 1.000000 R . . .
H5Ab H 0.6642(3) 0.3138(12) 0.5851(6) 0.143(6) Uiso 1.000000 R . . .
H5Ac H 0.6929(3) 0.2357(12) 0.6188(6) 0.143(6) Uiso 1.000000 R . . .
C6A C 0.7107(3) 0.4692(9) 0.5126(6) 0.082(4) Uani 1.000000 . . . .
H6Aa H 0.7178(3) 0.5110(9) 0.5532(6) 0.123(5) Uiso 1.000000 R . . .
H6Ab H 0.7250(3) 0.4852(9) 0.4770(6) 0.123(5) Uiso 1.000000 R . . .
H6Ac H 0.6862(3) 0.4819(9) 0.4948(6) 0.123(5) Uiso 1.000000 R . . .
C7A C 0.7257(2) -0.0089(7) 0.5181(5) 0.047(2) Uani 1.000000 . . . .
C8A C 0.7290(3) -0.0191(9) 0.5940(5) 0.075(3) Uani 1.000000 . . . .
H8Aa H 0.7538(3) -0.0138(9) 0.6141(5) 0.090(4) Uiso 1.000000 R . . .
H8Ab H 0.7164(3) 0.0362(9) 0.6126(5) 0.090(4) Uiso 1.000000 R . . .
C9A C 0.7139(3) -0.1233(12) 0.6163(6) 0.096(4) Uani 1.000000 . . . .
H9A H 0.7170(3) -0.1308(12) 0.6675(6) 0.115(5) Uiso 1.000000 R . . .
C10A C 0.7334(4) -0.2023(9) 0.5833(6) 0.084(4) Uani 1.000000 . . . .
H10c H 0.7586(4) -0.1946(9) 0.5994(6) 0.101(4) Uiso 1.000000 R . . .
H10d H 0.7263(4) -0.2688(9) 0.5982(6) 0.101(4) Uiso 1.000000 R . . .
C11A C 0.7269(3) -0.1975(8) 0.5053(6) 0.077(3) Uani 1.000000 . . . .
H11A H 0.7387(3) -0.2545(8) 0.4856(6) 0.092(4) Uiso 1.000000 R . . .
C12A C 0.6899(4) -0.1972(9) 0.4772(6) 0.083(4) Uani 1.000000 . . . .
H12c H 0.6872(4) -0.1870(9) 0.4268(6) 0.100(4) Uiso 1.000000 R . . .
H12d H 0.6798(4) -0.2631(9) 0.4856(6) 0.100(4) Uiso 1.000000 R . . .
C13A C 0.6697(3) -0.1168(9) 0.5087(6) 0.074(3) Uani 1.000000 . . . .
H13A H 0.6444(3) -0.1207(9) 0.4900(6) 0.088(4) Uiso 1.000000 R . . .
C14A C 0.6858(3) -0.0134(9) 0.4882(6) 0.081(4) Uani 1.000000 . . . .
H14c H 0.6827(3) -0.0069(9) 0.4374(6) 0.097(4) Uiso 1.000000 R . . .
H14d H 0.6735(3) 0.0426(9) 0.5068(6) 0.097(4) Uiso 1.000000 R . . .
C15A C 0.6752(3) -0.1192(9) 0.5851(6) 0.078(3) Uani 1.000000 . . . .
H15c H 0.6646(3) -0.0590(9) 0.6024(6) 0.093(4) Uiso 1.000000 R . . .
H15d H 0.6632(3) -0.1782(9) 0.6007(6) 0.093(4) Uiso 1.000000 R . . .
C16A C 0.7423(3) -0.0985(9) 0.4849(6) 0.084(4) Uani 1.000000 . . . .
H16c H 0.7382(3) -0.0915(9) 0.4342(6) 0.101(4) Uiso 1.000000 R . . .
H16d H 0.7677(3) -0.0985(9) 0.5002(6) 0.101(4) Uiso 1.000000 R . . .
N2A N 0.7038(2) 0.2509(7) 0.4641(4) 0.062(2) Uani 1.000000 D . . .
C17A C 0.6826(2) 0.2701(7) 0.3932(4) 0.062(3) Uani 1.000000 D . . .
C18A C 0.6816(3) 0.1778(9) 0.3508(5) 0.093(4) Uani 1.000000 D . . .
H18e H 0.7055(3) 0.1583(9) 0.3447(5) 0.112(5) Uiso 1.000000 R . . .
H18f H 0.6713(3) 0.1225(9) 0.3742(5) 0.112(5) Uiso 1.000000 R . . .
C19A C 0.6593(3) 0.1982(11) 0.2785(5) 0.106(5) Uani 1.000000 D . . .
H19A H 0.6584(3) 0.1380(11) 0.2483(5) 0.127(6) Uiso 1.000000 R . . .
C20A C 0.6221(4) 0.2253(18) 0.2949(9) 0.222(14) Uani 1.000000 D . . .
H20d H 0.6017(4) 0.1883(18) 0.2788(9) 0.266(17) Uiso 1.000000 R . . .
C21A C 0.6228(3) 0.3158(17) 0.3389(6) 0.165(10) Uani 1.000000 D . . .
H21A H 0.5987(3) 0.3338(17) 0.3464(6) 0.198(12) Uiso 1.000000 R . . .
C22A C 0.6381(5) 0.3973(16) 0.3010(10) 0.27(2) Uani 1.000000 D . . .
H22e H 0.6230(5) 0.4090(16) 0.2565(10) 0.32(2) Uiso 1.000000 R . . .
H22f H 0.6387(5) 0.4596(16) 0.3283(10) 0.32(2) Uiso 1.000000 R . . .
C23A C 0.6737(5) 0.3742(12) 0.2879(6) 0.152(8) Uani 1.000000 D . . .
H23A H 0.6829(5) 0.4313(12) 0.2631(6) 0.182(10) Uiso 1.000000 R . . .
C24A C 0.6987(4) 0.3553(10) 0.3593(6) 0.114(5) Uani 1.000000 D . . .
H24e H 0.7000(4) 0.4156(10) 0.3887(6) 0.137(6) Uiso 1.000000 R . . .
H24f H 0.7224(4) 0.3378(10) 0.3511(6) 0.137(6) Uiso 1.000000 R . . .
C25A C 0.6458(3) 0.2967(14) 0.4077(5) 0.126(7) Uani 1.000000 D . . .
H25e H 0.6363(3) 0.2411(14) 0.4323(5) 0.151(9) Uiso 1.000000 R . . .
H25f H 0.6468(3) 0.3570(14) 0.4370(5) 0.151(9) Uiso 1.000000 R . . .
C26A C 0.6743(4) 0.2834(12) 0.2468(6) 0.115(6) Uani 1.000000 D . . .
H26e H 0.6986(4) 0.2677(12) 0.2415(6) 0.138(7) Uiso 1.000000 R . . .
H26f H 0.6612(4) 0.2950(12) 0.2003(6) 0.138(7) Uiso 1.000000 R . . .
B1A B 0.7205(3) 0.1638(10) 0.4797(6) 0.055(3) Uani 1.000000 . . . .
Si1B Si 0.43097(7) 1.86295(17) 0.24018(13) 0.0427(6) Uani 1.000000 . . . .
Si2B Si 0.47362(10) 1.7772(2) 0.07512(17) 0.0772(10) Uani 1.000000 . . . .
N1B N 0.44459(19) 1.7344(5) 0.2347(3) 0.0377(17) Uani 1.000000 . . . .
C1B C 0.4434(3) 1.9206(7) 0.1602(5) 0.057(3) Uani 1.000000 . . . .
H1Ba H 0.4311(3) 1.9852(7) 0.1521(5) 0.068(3) Uiso 1.000000 R . . .
H1Bb H 0.4686(3) 1.9349(7) 0.1684(5) 0.068(3) Uiso 1.000000 R . . .
C2B C 0.4354(4) 1.8573(8) 0.0952(5) 0.077(4) Uani 1.000000 . . . .
H2Ba H 0.4280(4) 1.9020(8) 0.0556(5) 0.093(4) Uiso 1.000000 R . . .
H2Bb H 0.4156(4) 1.8129(8) 0.1001(5) 0.093(4) Uiso 1.000000 R . . .
C3B C 0.4540(4) 1.9127(8) 0.3202(6) 0.096(5) Uani 1.000000 . . . .
H3Ba H 0.4473(4) 1.9824(8) 0.3252(6) 0.144(7) Uiso 1.000000 R . . .
H3Bb H 0.4480(4) 1.8738(8) 0.3590(6) 0.144(7) Uiso 1.000000 R . . .
H3Bc H 0.4791(4) 1.9086(8) 0.3197(6) 0.144(7) Uiso 1.000000 R . . .
C4B C 0.3843(3) 1.8775(7) 0.2370(8) 0.100(5) Uani 1.000000 . . . .
H4Ba H 0.3786(3) 1.9484(7) 0.2402(8) 0.150(8) Uiso 1.000000 R . . .
H4Bb H 0.3723(3) 1.8504(7) 0.1936(8) 0.150(8) Uiso 1.000000 R . . .
H4Bc H 0.3767(3) 1.8415(7) 0.2757(8) 0.150(8) Uiso 1.000000 R . . .
C5B C 0.4574(5) 1.6663(9) 0.0249(8) 0.121(6) Uani 1.000000 . . . .
H5Ba H 0.4456(5) 1.6871(9) -0.0204(8) 0.181(9) Uiso 1.000000 R . . .
H5Bb H 0.4770(5) 1.6227(9) 0.0192(8) 0.181(9) Uiso 1.000000 R . . .
H5Bc H 0.4411(5) 1.6301(9) 0.0493(8) 0.181(9) Uiso 1.000000 R . . .
C6B C 0.5015(4) 1.8523(9) 0.0260(7) 0.116(6) Uani 1.000000 . . . .
H6Ba H 0.4882(4) 1.8707(9) -0.0187(7) 0.174(9) Uiso 1.000000 R . . .
H6Bb H 0.5090(4) 1.9129(9) 0.0519(7) 0.174(9) Uiso 1.000000 R . . .
H6Bc H 0.5218(4) 1.8132(9) 0.0187(7) 0.174(9) Uiso 1.000000 R . . .
C7B C 0.4282(2) 1.6405(6) 0.2618(4) 0.045(2) Uani 1.000000 . . . .
C8B C 0.3928(2) 1.6252(7) 0.2214(5) 0.057(3) Uani 1.000000 . . . .
H8Ba H 0.3779(2) 1.6835(7) 0.2269(5) 0.069(3) Uiso 1.000000 R . . .
H8Bb H 0.3946(2) 1.6178(7) 0.1718(5) 0.069(3) Uiso 1.000000 R . . .
C9B C 0.3769(3) 1.5310(7) 0.2476(6) 0.059(3) Uani 1.000000 . . . .
H9B H 0.3535(3) 1.5208(7) 0.2198(6) 0.070(3) Uiso 1.000000 R . . .
C10B C 0.3724(5) 1.5435(9) 0.3175(9) 0.152(9) Uani 1.000000 . . . .
H10a H 0.3576(5) 1.6023(9) 0.3222(9) 0.182(10) Uiso 1.000000 R . . .
H10b H 0.3610(5) 1.4840(9) 0.3337(9) 0.182(10) Uiso 1.000000 R . . .
C11B C 0.4091(7) 1.5585(14) 0.3614(7) 0.182(12) Uani 1.000000 . . . .
H11B H 0.4067(7) 1.5655(14) 0.4112(7) 0.218(15) Uiso 1.000000 R . . .
C12B C 0.4328(6) 1.4678(16) 0.3510(10) 0.222(15) Uani 1.000000 . . . .
H12a H 0.4564(6) 1.4790(16) 0.3765(10) 0.266(18) Uiso 1.000000 R . . .
H12b H 0.4232(6) 1.4066(16) 0.3693(10) 0.266(18) Uiso 1.000000 R . . .
C13B C 0.4346(3) 1.4551(8) 0.2758(8) 0.100(5) Uani 1.000000 . . . .
H13B H 0.4497(3) 1.3972(8) 0.2682(8) 0.120(6) Uiso 1.000000 R . . .
C14B C 0.4502(3) 1.5524(8) 0.2527(8) 0.098(5) Uani 1.000000 . . . .
H14a H 0.4530(3) 1.5467(8) 0.2036(8) 0.118(6) Uiso 1.000000 R . . .
H14b H 0.4735(3) 1.5623(8) 0.2798(8) 0.118(6) Uiso 1.000000 R . . .
C15B C 0.3990(3) 1.4400(6) 0.2386(5) 0.062(3) Uani 1.000000 . . . .
H15a H 0.3885(3) 1.3803(6) 0.2570(5) 0.074(4) Uiso 1.000000 R . . .
H15b H 0.3999(3) 1.4290(6) 0.1891(5) 0.074(4) Uiso 1.000000 R . . .
C16B C 0.4276(5) 1.6537(9) 0.3360(6) 0.136(8) Uani 1.000000 . . . .
H16a H 0.4515(5) 1.6596(9) 0.3610(6) 0.163(10) Uiso 1.000000 R . . .
H16b H 0.4146(5) 1.7148(9) 0.3443(6) 0.163(10) Uiso 1.000000 R . . .
N2B N 0.49530(19) 1.7392(5) 0.1582(4) 0.064(2) Uani 0.578(16) D U P 1
C17B C 0.5332(4) 1.7376(13) 0.1989(8) 0.063(4) Uani 0.578(16) D U P 1
C18B C 0.5352(4) 1.7134(17) 0.2742(8) 0.079(5) Uani 0.578(16) D U P 1
H18a H 0.5227(4) 1.7653(17) 0.2966(8) 0.095(6) Uiso 0.578(16) R . P 1
H18b H 0.5235(4) 1.6488(17) 0.2792(8) 0.095(6) Uiso 0.578(16) R . P 1
C19B C 0.5742(4) 1.7072(16) 0.3119(10) 0.103(5) Uani 0.578(16) D U P 1
H19B H 0.5752(4) 1.6905(16) 0.3618(10) 0.123(7) Uiso 0.578(16) R . P 1
C20B C 0.5907(6) 1.6219(18) 0.2723(9) 0.109(6) Uani 0.578(16) D U P 1
H20a H 0.6151(6) 1.6110(18) 0.2937(9) 0.131(7) Uiso 0.578(16) R . P 1
H20b H 0.5778(6) 1.5591(18) 0.2759(9) 0.131(7) Uiso 0.578(16) R . P 1
C21B C 0.5897(4) 1.6487(15) 0.1987(9) 0.089(5) Uani 0.578(16) D U P 1
H21B H 0.6015(4) 1.5952(15) 0.1755(9) 0.107(6) Uiso 0.578(16) R . P 1
C22B C 0.6083(4) 1.7455(13) 0.1925(9) 0.071(5) Uani 0.578(16) D U P 1
H22a H 0.6331(4) 1.7390(13) 0.2127(9) 0.085(6) Uiso 0.578(16) R . P 1
H22b H 0.6070(4) 1.7644(13) 0.1435(9) 0.085(6) Uiso 0.578(16) R . P 1
C23B C 0.5910(4) 1.8226(16) 0.2304(8) 0.067(4) Uani 0.578(16) D U P 1
H23B H 0.6030(4) 1.8878(16) 0.2261(8) 0.081(5) Uiso 0.578(16) R . P 1
C24B C 0.5519(4) 1.8314(14) 0.1916(9) 0.056(5) Uani 0.578(16) D U P 1
H24a H 0.5400(4) 1.8870(14) 0.2115(9) 0.067(5) Uiso 0.578(16) R . P 1
H24b H 0.5520(4) 1.8458(14) 0.1422(9) 0.067(5) Uiso 0.578(16) R . P 1
C25B C 0.5524(4) 1.6549(13) 0.1652(10) 0.076(5) Uani 0.578(16) D U P 1
H25a H 0.5408(4) 1.5901(13) 0.1700(10) 0.091(6) Uiso 0.578(16) R . P 1
H25b H 0.5514(4) 1.6691(13) 0.1155(10) 0.091(6) Uiso 0.578(16) R . P 1
C26B C 0.5932(5) 1.7987(16) 0.3028(8) 0.086(5) Uani 0.578(16) D U P 1
H26a H 0.6178(5) 1.7906(16) 0.3234(8) 0.103(6) Uiso 0.578(16) R . P 1
H26b H 0.5832(5) 1.8541(16) 0.3269(8) 0.103(6) Uiso 0.578(16) R . P 1
N2C N 0.49530(19) 1.7392(5) 0.1582(4) 0.064(2) Uani 0.422(16) D U P 2
C17C C 0.5344(4) 1.7256(17) 0.1692(12) 0.146(11) Uani 0.422(16) D U P 2
C18C C 0.5399(5) 1.6652(17) 0.2331(13) 0.148(11) Uani 0.422(16) D U P 2
H18c H 0.5285(5) 1.6969(17) 0.2694(13) 0.178(13) Uiso 0.422(16) R . P 2
H18d H 0.5302(5) 1.5974(17) 0.2242(13) 0.178(13) Uiso 0.422(16) R . P 2
C19C C 0.5803(5) 1.6604(17) 0.2558(13) 0.172(11) Uani 0.422(16) D U P 2
H19C H 0.5869(5) 1.6244(17) 0.3004(13) 0.206(14) Uiso 0.422(16) R . P 2
C20C C 0.5947(8) 1.608(2) 0.1941(13) 0.182(12) Uani 0.422(16) D U P 2
H20C H 0.6069(8) 1.547(2) 0.1989(13) 0.218(15) Uiso 0.422(16) R . P 2
C21C C 0.5875(6) 1.6632(19) 0.1276(14) 0.179(12) Uani 0.422(16) D U P 2
H21C H 0.5978(6) 1.6274(19) 0.0907(14) 0.215(14) Uiso 0.422(16) R . P 2
C22C C 0.6022(7) 1.7667(19) 0.1380(15) 0.183(12) Uani 0.422(16) D U P 2
H22c H 0.6278(7) 1.7622(19) 0.1492(15) 0.220(14) Uiso 0.422(16) R . P 2
H22d H 0.5967(7) 1.8043(19) 0.0943(15) 0.220(14) Uiso 0.422(16) R . P 2
C23C C 0.5886(6) 1.823(2) 0.1939(13) 0.171(12) Uani 0.422(16) D U P 2
H23C H 0.5997(6) 1.890(2) 0.2011(13) 0.205(14) Uiso 0.422(16) R . P 2
C24C C 0.5470(6) 1.8315(18) 0.1744(17) 0.151(12) Uani 0.422(16) D U P 2
H24c H 0.5406(6) 1.8668(18) 0.1300(17) 0.182(14) Uiso 0.422(16) R . P 2
H24d H 0.5369(6) 1.8678(18) 0.2107(17) 0.182(14) Uiso 0.422(16) R . P 2
C25C C 0.5475(5) 1.672(2) 0.1086(13) 0.160(11) Uani 0.422(16) D U P 2
H25c H 0.5368(5) 1.605(2) 0.1016(13) 0.193(14) Uiso 0.422(16) R . P 2
H25d H 0.5415(5) 1.711(2) 0.0656(13) 0.193(14) Uiso 0.422(16) R . P 2
C26C C 0.5943(8) 1.7626(17) 0.2575(14) 0.176(12) Uani 0.422(16) D U P 2
H26c H 0.5845(8) 1.7998(17) 0.2936(14) 0.211(14) Uiso 0.422(16) R . P 2
H26d H 0.6197(8) 1.7582(17) 0.2725(14) 0.211(14) Uiso 0.422(16) R . P 2
B1B B 0.4718(3) 1.7273(7) 0.2018(6) 0.054(3) Uani 1.000000 . . . 2
C010 C 0.3832(3) 1.1656(6) 0.3464(5) 0.051(2) Uani 1.000000 . . . 2
C011 C 0.3303(2) 1.2548(7) 0.4537(5) 0.049(2) Uani 1.000000 . . . 2
C012 C 0.2685(3) 0.9090(8) 0.2414(5) 0.060(3) Uani 1.000000 . . . 2
C013 C 0.2748(2) 1.0072(6) 0.2604(5) 0.047(2) Uani 1.000000 . . . 2
C014 C 0.5276(2) 0.7577(6) 0.6571(5) 0.048(2) Uani 1.000000 . . . 2
C015 C 0.2859(3) 0.8360(7) 0.2742(5) 0.056(3) Uani 1.000000 . . . 2
C016 C 0.4637(3) 0.6701(9) 0.5620(5) 0.062(3) Uani 1.000000 . . . 2
C017 C 0.3485(2) 1.1662(6) 0.2382(5) 0.040(2) Uani 1.000000 . . . 2
C01A C 0.3336(3) 1.2771(8) 0.5218(6) 0.056(3) Uani 1.000000 . . . 2
C01D C 0.3165(2) 1.1659(6) 0.4249(4) 0.041(2) Uani 1.000000 . . . 2
C01E C 0.2999(2) 1.0360(6) 0.3156(4) 0.040(2) Uani 1.000000 . . . 2
C01F C 0.3195(3) 0.9526(7) 0.3439(4) 0.047(2) Uani 1.000000 . . . 2
C01G C 0.3041(2) 1.1058(7) 0.4720(4) 0.043(2) Uani 1.000000 . . . 2
C01H C 0.2884(3) 1.3250(7) 0.2837(4) 0.048(2) Uani 1.000000 . . . 2
C01I C 0.3126(3) 0.8583(7) 0.3261(5) 0.056(3) Uani 1.000000 . . . 2
C01J C 0.3490(2) 1.1624(6) 0.3082(4) 0.038(2) Uani 1.000000 . . . 2
C01M C 0.3059(3) 1.1280(9) 0.5415(5) 0.063(3) Uani 1.000000 . . . 2
C01N C 0.2294(4) 1.3789(11) 0.2747(6) 0.075(3) Uani 1.000000 . . . 2
C01Q C 0.2215(3) 1.2882(11) 0.3001(6) 0.072(3) Uani 1.000000 . . . 2
C01T C 0.5807(3) 0.6440(9) 0.5719(6) 0.072(3) Uani 1.000000 . . . 2
C01V C 0.5177(2) 0.8443(7) 0.6882(6) 0.057(3) Uani 1.000000 . . . 2
C01W C 0.2822(2) 1.2343(6) 0.3100(4) 0.042(2) Uani 1.000000 . . . 2
C01Y C 0.5327(3) 0.6782(8) 0.7025(5) 0.057(3) Uani 1.000000 . . . 2
C01Z C 0.2629(3) 1.4000(7) 0.2653(5) 0.058(3) Uani 1.000000 . . . 2
C022 C 0.5164(3) 0.8533(10) 0.7562(8) 0.087(5) Uani 1.000000 . . . 2
C025 C 0.3779(3) 1.1716(6) 0.2062(5) 0.051(2) Uani 1.000000 . . . 2
C026 C 0.4626(3) 0.8310(10) 0.5199(7) 0.085(4) Uani 1.000000 . . . 2
C028 C 0.4821(3) 0.7525(8) 0.5490(5) 0.060(3) Uani 1.000000 . . . 2
C02A C 0.5701(3) 0.9148(9) 0.5724(8) 0.078(4) Uani 1.000000 . . . 2
C02B C 0.5226(3) 0.7682(15) 0.7970(6) 0.102(5) Uani 1.000000 . . . 2
C02E C 0.2475(3) 1.2211(8) 0.3206(5) 0.052(2) Uani 1.000000 . . . 2
C02H C 0.5453(3) 0.6602(8) 0.5453(5) 0.068(3) Uani 1.000000 . . . 2
C02I C 0.3216(3) 1.2152(9) 0.5656(5) 0.057(3) Uani 1.000000 . . . 2
C02Q C 0.5457(3) 0.8499(9) 0.5400(6) 0.076(3) Uani 1.000000 . . . 2
C02R C 0.4271(3) 0.6632(10) 0.5454(5) 0.063(3) Uani 1.000000 . . . 2
C02T C 0.5318(3) 0.6829(12) 0.7696(6) 0.084(4) Uani 1.000000 . . . 2
C03T C 0.5395(4) 0.8644(15) 0.4702(9) 0.129(7) Uani 1.000000 . . . 2
C043 C 0.5795(5) 1.0006(15) 0.4736(13) 0.139(8) Uani 1.000000 . . . 2
C4 C 0.5859(7) 0.504(2) 0.5079(15) 0.26(2) Uani 1.000000 . . . 2
C5 C 0.5514(8) 0.508(2) 0.4816(13) 0.243(17) Uani 1.000000 . . . 2
C24 C 0.5337(4) 0.5901(17) 0.4986(8) 0.151(9) Uani 1.000000 . . . 2
C77 C 0.6004(5) 0.5651(16) 0.5551(8) 0.125(6) Uani 1.000000 . . . 2
C15 C 0.4085(3) 0.7479(13) 0.5181(6) 0.085(4) Uani 1.000000 . . . 2
C13 C 0.4260(4) 0.8265(13) 0.5054(7) 0.104(5) Uani 1.000000 . . . 2
B02W B 0.3121(3) 1.1496(7) 0.3411(6) 0.041(2) Uani 1.000000 . . . 2
B030 B 0.5255(3) 0.7545(8) 0.5731(6) 0.054(3) Uani 1.000000 . . . 2
F005 F 0.38869(13) 1.1599(4) 0.4149(3) 0.0570(14) Uani 1.000000 . . . 2
F006 F 0.25525(13) 1.0777(4) 0.2227(3) 0.0575(14) Uani 1.000000 . . . 2
F007 F 0.32005(15) 1.3517(3) 0.2708(3) 0.0575(14) Uani 1.000000 . . . 2
F008 F 0.31777(13) 1.1647(4) 0.1960(2) 0.0521(13) Uani 1.000000 . . . 2
F009 F 0.34296(14) 1.3209(4) 0.4112(3) 0.0592(15) Uani 1.000000 . . . 2
F00A F 0.34600(14) 0.9700(3) 0.3954(3) 0.0570(14) Uani 1.000000 . . . 2
F00B F 0.24232(18) 0.8922(5) 0.1871(3) 0.088(2) Uani 1.000000 . . . 2
F00D F 0.34918(16) 1.3647(4) 0.5451(3) 0.081(2) Uani 1.000000 . . . 2
F00E F 0.44403(13) 1.1773(4) 0.3538(3) 0.0727(17) Uani 1.000000 . . . 2
F00F F 0.47933(17) 0.5903(5) 0.5930(3) 0.0776(18) Uani 1.000000 . . . 2
F00G F 0.59657(16) 0.7076(5) 0.6188(3) 0.0784(18) Uani 1.000000 . . . 2
F00H F 0.37467(15) 1.1749(4) 0.1360(3) 0.0704(16) Uani 1.000000 . . . 2
F00I F 0.54334(17) 0.5876(4) 0.6774(3) 0.0750(18) Uani 1.000000 . . . 2
F00J F 0.29293(18) 1.0640(5) 0.5841(3) 0.0865(19) Uani 1.000000 . . . 2
F00K F 0.43890(15) 1.1858(5) 0.2129(3) 0.0758(18) Uani 1.000000 . . . 2
F00L F 0.18861(16) 1.2685(6) 0.3081(3) 0.100(2) Uani 1.000000 . . . 2
F00M F 0.33159(18) 0.7823(4) 0.3595(3) 0.0724(17) Uani 1.000000 . . . 2
F00N F 0.23848(14) 1.1363(5) 0.3497(3) 0.0671(16) Uani 1.000000 . . . 2
F00O F 0.2797(2) 0.7382(4) 0.2553(3) 0.095(2) Uani 1.000000 . . . 2
F00P F 0.57872(16) 0.9069(5) 0.6423(5) 0.102(3) Uani 1.000000 . . . 2
F00Q F 0.32358(19) 1.2391(6) 0.6340(3) 0.096(2) Uani 1.000000 . . . 2
F00R F 0.27195(19) 1.4866(5) 0.2415(3) 0.086(2) Uani 1.000000 . . . 2
F00T F 0.2043(2) 1.4490(7) 0.2572(3) 0.115(3) Uani 1.000000 . . . 2
F00U F 0.37397(17) 0.7405(7) 0.5007(4) 0.109(3) Uani 1.000000 . . . 2
F00W F 0.50957(15) 0.9256(4) 0.6503(4) 0.094(2) Uani 1.000000 . . . 2
F00X F 0.41045(19) 0.5809(6) 0.5585(4) 0.099(2) Uani 1.000000 . . . 2
F00Y F 0.47684(17) 0.9189(6) 0.5064(4) 0.121(3) Uani 1.000000 . . . 2
F019 F 0.50666(19) 0.9339(7) 0.7866(5) 0.152(4) Uani 1.000000 . . . 2
F01L F 0.5208(2) 0.7732(10) 0.8656(4) 0.169(5) Uani 1.000000 . . . 2
F01P F 0.6337(3) 0.5583(8) 0.5791(5) 0.153(4) Uani 1.000000 . . . 2
F01R F 0.5376(2) 0.5962(8) 0.8072(4) 0.134(4) Uani 1.000000 . . . 2
F023 F 0.5192(2) 0.8062(11) 0.4303(4) 0.175(5) Uani 1.000000 . . . 2
F03L F 0.5507(3) 0.9538(14) 0.3696(6) 0.276(11) Uani 1.000000 . . . 2
F6 F 0.6030(4) 0.4216(14) 0.4906(8) 0.47(2) Uani 1.000000 . . . 2
F11 F 0.5364(4) 0.4413(14) 0.4361(8) 0.43(2) Uani 1.000000 . . . 2
F41 F 0.5009(3) 0.5958(10) 0.4632(4) 0.174(5) Uani 1.000000 . . . 2
F35 F 0.28728(15) 1.0177(4) 0.4526(3) 0.0614(15) Uani 1.000000 . . . .
F34 F 0.6105(2) 1.0479(8) 0.5806(6) 0.195(6) Uani 1.000000 . . . .
F36 F 0.40924(19) 0.9113(8) 0.4777(5) 0.154(4) Uani 1.000000 . . . .
C22 C 0.4099(2) 1.1765(7) 0.2438(6) 0.052(2) Uani 1.000000 . . . .
C21 C 0.4120(2) 1.1726(7) 0.3145(6) 0.057(3) Uani 1.000000 . . . .
F33 F 0.5968(3) 1.0790(10) 0.4493(7) 0.218(7) Uani 1.000000 . . . .
C32 C 0.5877(4) 0.9902(11) 0.5406(11) 0.119(6) Uani 1.000000 . . . .
C31 C 0.5575(5) 0.933(2) 0.4339(9) 0.166(10) Uani 1.000000 . . . .


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
Si1A N1A 1.812(8) . ?
Si1A C1A 1.915(10) . ?
Si1A C3A 1.824(10) . ?
Si1A C4A 1.839(9) . ?
Si2A C2A 1.843(11) . ?
Si2A C5A 1.879(12) . ?
Si2A C6A 1.845(12) . ?
Si2A N2A 1.841(9) . ?
N1A C7A 1.500(12) . ?
N1A B1A 1.297(14) . ?
C1A H1Aa 0.9900 . ?
C1A H1Ab 0.9900 . ?
C1A C2A 1.530(15) . ?
C2A H2Aa 0.9900 . ?
C2A H2Ab 0.9900 . ?
C3A H3Aa 0.9800 . ?
C3A H3Ab 0.9800 . ?
C3A H3Ac 0.9800 . ?
C4A H4Aa 0.9800 . ?
C4A H4Ab 0.9800 . ?
C4A H4Ac 0.9800 . ?
C5A H5Aa 0.9800 . ?
C5A H5Ab 0.9800 . ?
C5A H5Ac 0.9800 . ?
C6A H6Aa 0.9800 . ?
C6A H6Ab 0.9800 . ?
C6A H6Ac 0.9800 . ?
C7A C8A 1.482(13) . ?
C7A C14A 1.575(15) . ?
C7A C16A 1.554(14) . ?
C8A H8Aa 0.9900 . ?
C8A H8Ab 0.9900 . ?
C8A C9A 1.603(18) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.505(18) . ?
C9A C15A 1.541(17) . ?
C10A H10c 0.9900 . ?
C10A H10d 0.9900 . ?
C10A C11A 1.516(16) . ?
C11A H11A 1.0000 . ?
C11A C12A 1.464(17) . ?
C11A C16A 1.534(16) . ?
C12A H12c 0.9900 . ?
C12A H12d 0.9900 . ?
C12A C13A 1.518(16) . ?
C13A H13A 1.0000 . ?
C13A C14A 1.598(17) . ?
C13A C15A 1.485(15) . ?
C14A H14c 0.9900 . ?
C14A H14d 0.9900 . ?
C15A H15c 0.9900 . ?
C15A H15d 0.9900 . ?
C16A H16c 0.9900 . ?
C16A H16d 0.9900 . ?
N2A C17A 1.530(9) . ?
N2A B1A 1.351(15) . ?
C17A C18A 1.490(10) . ?
C17A C24A 1.505(11) . ?
C17A C25A 1.541(10) . ?
C18A H18e 0.9900 . ?
C18A H18f 0.9900 . ?
C18A C19A 1.574(10) . ?
C19A H19A 1.0000 . ?
C19A C20A 1.570(12) . ?
C19A C26A 1.465(11) . ?
C20A H20d 0.9500 . ?
C20A C21A 1.488(12) . ?
C21A H21A 1.0000 . ?
C21A C22A 1.496(13) . ?
C21A C25A 1.529(11) . ?
C22A H22e 0.9900 . ?
C22A H22f 0.9900 . ?
C22A C23A 1.481(12) . ?
C23A H23A 1.0000 . ?
C23A C24A 1.602(11) . ?
C23A C26A 1.463(12) . ?
C24A H24e 0.9900 . ?
C24A H24f 0.9900 . ?
C25A H25e 0.9900 . ?
C25A H25f 0.9900 . ?
C26A H26e 0.9900 . ?
C26A H26f 0.9900 . ?
Si1B N1B 1.812(7) . ?
Si1B C1B 1.877(9) . ?
Si1B C3B 1.816(10) . ?
Si1B C4B 1.820(11) . ?
Si2B C2B 1.924(13) . ?
Si2B C5B 1.843(13) . ?
Si2B C6B 1.853(12) . ?
Si2B N2B 1.794(8) . ?
Si2B N2C 1.794(8) . ?
N1B C7B 1.542(11) . ?
N1B B1B 1.325(15) . ?
C1B H1Ba 0.9900 . ?
C1B H1Bb 0.9900 . ?
C1B C2B 1.527(14) . ?
C2B H2Ba 0.9900 . ?
C2B H2Bb 0.9900 . ?
C3B H3Ba 0.9800 . ?
C3B H3Bb 0.9800 . ?
C3B H3Bc 0.9800 . ?
C4B H4Ba 0.9800 . ?
C4B H4Bb 0.9800 . ?
C4B H4Bc 0.9800 . ?
C5B H5Ba 0.9800 . ?
C5B H5Bb 0.9800 . ?
C5B H5Bc 0.9800 . ?
C6B H6Ba 0.9800 . ?
C6B H6Bb 0.9800 . ?
C6B H6Bc 0.9800 . ?
C7B C8B 1.496(12) . ?
C7B C14B 1.484(15) . ?
C7B C16B 1.472(14) . ?
C8B H8Ba 0.9900 . ?
C8B H8Bb 0.9900 . ?
C8B C9B 1.531(13) . ?
C9B H9B 1.0000 . ?
C9B C10B 1.417(17) . ?
C9B C15B 1.520(14) . ?
C10B H10a 0.9900 . ?
C10B H10b 0.9900 . ?
C10B C11B 1.57(3) . ?
C11B H11B 1.0000 . ?
C11B C12B 1.56(3) . ?
C11B C16B 1.583(18) . ?
C12B H12a 0.9900 . ?
C12B H12b 0.9900 . ?
C12B C13B 1.50(3) . ?
C13B H13B 1.0000 . ?
C13B C14B 1.535(15) . ?
C13B C15B 1.480(15) . ?
C14B H14a 0.9900 . ?
C14B H14b 0.9900 . ?
C15B H15a 0.9900 . ?
C15B H15b 0.9900 . ?
C16B H16a 0.9900 . ?
C16B H16b 0.9900 . ?
N2B C17B 1.569(13) . ?
C17B C18B 1.504(15) . ?
C17B C24B 1.471(15) . ?
C17B C25B 1.541(16) . ?
C18B H18a 0.9900 . ?
C18B H18b 0.9900 . ?
C18B C19B 1.591(16) . ?
C19B H19B 1.0000 . ?
C19B C20B 1.573(17) . ?
C19B C26B 1.455(17) . ?
C20B H20a 0.9900 . ?
C20B H20b 0.9900 . ?
C20B C21B 1.485(16) . ?
C21B H21B 1.0000 . ?
C21B C22B 1.501(16) . ?
C21B C25B 1.503(16) . ?
C22B H22a 0.9900 . ?
C22B H22b 0.9900 . ?
C22B C23B 1.490(16) . ?
C23B H23B 1.0000 . ?
C23B C24B 1.603(15) . ?
C23B C26B 1.449(15) . ?
C24B H24a 0.9900 . ?
C24B H24b 0.9900 . ?
C25B H25a 0.9900 . ?
C25B H25b 0.9900 . ?
C26B H26a 0.9900 . ?
C26B H26b 0.9900 . ?
N2C C17C 1.516(15) . ?
N2C B1B 1.352(16) . ?
C17C C18C 1.482(17) . ?
C17C C24C 1.501(17) . ?
C17C C25C 1.541(17) . ?
C18C H18c 0.9900 . ?
C18C H18d 0.9900 . ?
C18C C19C 1.569(18) . ?
C19C H19C 1.0000 . ?
C19C C20C 1.574(18) . ?
C19C C26C 1.474(18) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.488(18) . ?
C21C H21C 1.0000 . ?
C21C C22C 1.504(18) . ?
C21C C25C 1.551(17) . ?
C22C H22c 0.9900 . ?
C22C H22d 0.9900 . ?
C22C C23C 1.494(18) . ?
C23C H23C 1.0000 . ?
C23C C24C 1.611(18) . ?
C23C C26C 1.476(18) . ?
C24C H24c 0.9900 . ?
C24C H24d 0.9900 . ?
C25C H25c 0.9900 . ?
C25C H25d 0.9900 . ?
C26C H26c 0.9900 . ?
C26C H26d 0.9900 . ?
C010 C01J 1.428(12) . ?
C010 F005 1.331(11) . ?
C010 C21 1.366(14) . ?
C011 C01A 1.359(13) . ?
C011 C01D 1.392(12) . ?
C011 F009 1.358(11) . ?
C012 C013 1.381(13) . ?
C012 C015 1.303(15) . ?
C012 F00B 1.379(12) . ?
C013 C01E 1.400(12) . ?
C013 F006 1.362(10) . ?
C014 C01V 1.393(12) . ?
C014 C01Y 1.385(13) . ?
C014 B030 1.640(15) . ?
C015 C01I 1.376(14) . ?
C015 F00O 1.375(11) . ?
C016 C028 1.360(15) . ?
C016 C02R 1.417(15) . ?
C016 F00F 1.332(12) . ?
C017 C01J 1.372(12) . ?
C017 C025 1.386(13) . ?
C017 F008 1.350(9) . ?
C01A C02I 1.331(15) . ?
C01A F00D 1.368(11) . ?
C01D C01G 1.369(13) . ?
C01D B02W 1.642(14) . ?
C01E C01F 1.419(13) . ?
C01E B02W 1.652(12) . ?
C01F C01I 1.330(13) . ?
C01F F00A 1.352(10) . ?
C01G C01M 1.390(13) . ?
C01G F35 1.376(10) . ?
C01H C01W 1.357(12) . ?
C01H C01Z 1.423(13) . ?
C01H F007 1.342(11) . ?
C01I F00M 1.367(12) . ?
C01J B02W 1.670(14) . ?
C01M C02I 1.371(15) . ?
C01M F00J 1.347(12) . ?
C01N C01Q 1.366(17) . ?
C01N C01Z 1.373(17) . ?
C01N F00T 1.361(13) . ?
C01Q C02E 1.370(15) . ?
C01Q F00L 1.340(13) . ?
C01T C02H 1.415(15) . ?
C01T C77 1.38(2) . ?
C01T F00G 1.338(13) . ?
C01V C022 1.349(17) . ?
C01V F00W 1.332(12) . ?
C01W C02E 1.407(13) . ?
C01W B02W 1.677(13) . ?
C01Y C02T 1.325(14) . ?
C01Y F00I 1.396(11) . ?
C01Z F00R 1.320(12) . ?
C022 C02B 1.40(2) . ?
C022 F019 1.318(12) . ?
C025 F00H 1.365(11) . ?
C025 C22 1.354(13) . ?
C026 C028 1.372(16) . ?
C026 C13 1.410(18) . ?
C026 F00Y 1.346(14) . ?
C028 B030 1.688(15) . ?
C02A C02Q 1.373(17) . ?
C02A F00P 1.369(14) . ?
C02A C32 1.42(2) . ?
C02B C02T 1.337(19) . ?
C02B F01L 1.361(13) . ?
C02E F00N 1.343(11) . ?
C02H C24 1.343(17) . ?
C02H B030 1.617(16) . ?
C02I F00Q 1.372(11) . ?
C02Q C03T 1.369(19) . ?
C02Q B030 1.682(18) . ?
C02R C15 1.408(18) . ?
C02R F00X 1.324(12) . ?
C02T F01R 1.378(16) . ?
C03T F023 1.29(2) . ?
C03T C31 1.41(2) . ?
C043 F33 1.37(2) . ?
C043 C32 1.31(2) . ?
C043 C31 1.40(3) . ?
C4 C5 1.37(3) . ?
C4 C77 1.30(3) . ?
C4 F6 1.36(2) . ?
C5 C24 1.37(3) . ?
C5 F11 1.33(2) . ?
C24 F41 1.362(19) . ?
C77 F01P 1.314(18) . ?
C15 C13 1.299(18) . ?
C15 F00U 1.342(13) . ?
C13 F36 1.383(16) . ?
F00E C21 1.366(11) . ?
F00K C22 1.363(11) . ?
F03L C31 1.283(16) . ?
F34 C32 1.339(19) . ?
C22 C21 1.378(14) . ?

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
C1A Si1A N1A 102.9(4) . . ?
C3A Si1A N1A 107.1(4) . . ?
C3A Si1A C1A 113.6(5) . . ?
C4A Si1A N1A 112.4(4) . . ?
C4A Si1A C1A 107.4(5) . . ?
C4A Si1A C3A 113.0(5) . . ?
C5A Si2A C2A 114.0(6) . . ?
C6A Si2A C2A 110.1(6) . . ?
C6A Si2A C5A 109.7(6) . . ?
N2A Si2A C2A 102.8(4) . . ?
N2A Si2A C5A 106.9(5) . . ?
N2A Si2A C6A 113.3(5) . . ?
C7A N1A Si1A 128.3(6) . . ?
B1A N1A Si1A 110.2(7) . . ?
B1A N1A C7A 120.9(8) . . ?
H1Aa C1A Si1A 108.5(3) . . ?
H1Ab C1A Si1A 108.5(4) . . ?
H1Ab C1A H1Aa 107.5 . . ?
C2A C1A Si1A 114.9(8) . . ?
C2A C1A H1Aa 108.5(6) . . ?
C2A C1A H1Ab 108.5(6) . . ?
C1A C2A Si2A 118.6(8) . . ?
H2Aa C2A Si2A 107.7(4) . . ?
H2Aa C2A C1A 107.7(6) . . ?
H2Ab C2A Si2A 107.7(4) . . ?
H2Ab C2A C1A 107.7(6) . . ?
H2Ab C2A H2Aa 107.1 . . ?
H3Aa C3A Si1A 109.5 . . ?
H3Ab C3A Si1A 109.5 . . ?
H3Ab C3A H3Aa 109.5 . . ?
H3Ac C3A Si1A 109.5 . . ?
H3Ac C3A H3Aa 109.5 . . ?
H3Ac C3A H3Ab 109.5 . . ?
H4Aa C4A Si1A 109.5 . . ?
H4Ab C4A Si1A 109.5 . . ?
H4Ab C4A H4Aa 109.5 . . ?
H4Ac C4A Si1A 109.5 . . ?
H4Ac C4A H4Aa 109.5 . . ?
H4Ac C4A H4Ab 109.5 . . ?
H5Aa C5A Si2A 109.5 . . ?
H5Ab C5A Si2A 109.5 . . ?
H5Ab C5A H5Aa 109.5 . . ?
H5Ac C5A Si2A 109.5 . . ?
H5Ac C5A H5Aa 109.5 . . ?
H5Ac C5A H5Ab 109.5 . . ?
H6Aa C6A Si2A 109.5 . . ?
H6Ab C6A Si2A 109.5 . . ?
H6Ab C6A H6Aa 109.5 . . ?
H6Ac C6A Si2A 109.5 . . ?
H6Ac C6A H6Aa 109.5 . . ?
H6Ac C6A H6Ab 109.5 . . ?
C8A C7A N1A 111.9(8) . . ?
C14A C7A N1A 109.2(7) . . ?
C14A C7A C8A 107.8(8) . . ?
C16A C7A N1A 110.7(8) . . ?
C16A C7A C8A 111.8(9) . . ?
C16A C7A C14A 105.2(8) . . ?
H8Aa C8A C7A 109.2(6) . . ?
H8Ab C8A C7A 109.2(6) . . ?
H8Ab C8A H8Aa 107.9 . . ?
C9A C8A C7A 112.0(9) . . ?
C9A C8A H8Aa 109.2(6) . . ?
C9A C8A H8Ab 109.2(7) . . ?
H9A C9A C8A 111.6(6) . . ?
C10A C9A C8A 105.5(10) . . ?
C10A C9A H9A 111.6(6) . . ?
C15A C9A C8A 103.7(10) . . ?
C15A C9A H9A 111.6(6) . . ?
C15A C9A C10A 112.3(11) . . ?
H10c C10A C9A 109.0(7) . . ?
H10d C10A C9A 109.0(7) . . ?
H10d C10A H10c 107.8 . . ?
C11A C10A C9A 112.7(10) . . ?
C11A C10A H10c 109.0(8) . . ?
C11A C10A H10d 109.0(7) . . ?
H11A C11A C10A 109.9(6) . . ?
C12A C11A C10A 112.7(11) . . ?
C12A C11A H11A 109.9(6) . . ?
C16A C11A C10A 106.7(10) . . ?
C16A C11A H11A 109.9(6) . . ?
C16A C11A C12A 107.5(10) . . ?
H12c C12A C11A 109.0(7) . . ?
H12d C12A C11A 109.0(7) . . ?
H12d C12A H12c 107.8 . . ?
C13A C12A C11A 112.8(10) . . ?
C13A C12A H12c 109.0(6) . . ?
C13A C12A H12d 109.0(7) . . ?
H13A C13A C12A 110.8(7) . . ?
C14A C13A C12A 105.6(9) . . ?
C14A C13A H13A 110.8(6) . . ?
C15A C13A C12A 113.0(10) . . ?
C15A C13A H13A 110.8(7) . . ?
C15A C13A C14A 105.7(10) . . ?
C13A C14A C7A 109.9(9) . . ?
H14c C14A C7A 109.7(5) . . ?
H14c C14A C13A 109.7(6) . . ?
H14d C14A C7A 109.7(5) . . ?
H14d C14A C13A 109.7(6) . . ?
H14d C14A H14c 108.2 . . ?
C13A C15A C9A 112.8(10) . . ?
H15c C15A C9A 109.0(7) . . ?
H15c C15A C13A 109.0(6) . . ?
H15d C15A C9A 109.0(7) . . ?
H15d C15A C13A 109.0(7) . . ?
H15d C15A H15c 107.8 . . ?
C11A C16A C7A 110.9(9) . . ?
H16c C16A C7A 109.5(6) . . ?
H16c C16A C11A 109.5(7) . . ?
H16d C16A C7A 109.5(6) . . ?
H16d C16A C11A 109.5(7) . . ?
H16d C16A H16c 108.1 . . ?
C17A N2A Si2A 130.1(6) . . ?
B1A N2A Si2A 107.5(6) . . ?
B1A N2A C17A 122.0(8) . . ?
C18A C17A N2A 109.4(7) . . ?
C24A C17A N2A 109.1(8) . . ?
C24A C17A C18A 111.2(9) . . ?
C25A C17A N2A 105.1(6) . . ?
C25A C17A C18A 110.5(10) . . ?
C25A C17A C24A 111.4(10) . . ?
H18e C18A C17A 109.9(6) . . ?
H18f C18A C17A 109.9(6) . . ?
H18f C18A H18e 108.3 . . ?
C19A C18A C17A 108.8(9) . . ?
C19A C18A H18e 109.9(7) . . ?
C19A C18A H18f 109.9(7) . . ?
H19A C19A C18A 111.0(7) . . ?
C20A C19A C18A 104.9(11) . . ?
C20A C19A H19A 111.0(9) . . ?
C26A C19A C18A 108.5(10) . . ?
C26A C19A H19A 111.0(7) . . ?
C26A C19A C20A 110.3(14) . . ?
H20d C20A C19A 124.1(9) . . ?
C21A C20A C19A 111.8(12) . . ?
C21A C20A H20d 124.1(8) . . ?
H21A C21A C20A 110.4(8) . . ?
C22A C21A C20A 106.4(15) . . ?
C22A C21A H21A 110.4(9) . . ?
C25A C21A C20A 109.4(13) . . ?
C25A C21A H21A 110.4(6) . . ?
C25A C21A C22A 109.6(14) . . ?
H22e C22A C21A 109.0(8) . . ?
H22f C22A C21A 109.0(11) . . ?
H22f C22A H22e 107.8 . . ?
C23A C22A C21A 112.8(14) . . ?
C23A C22A H22e 109.0(8) . . ?
C23A C22A H22f 109.0(10) . . ?
H23A C23A C22A 109.5(10) . . ?
C24A C23A C22A 109.9(12) . . ?
C24A C23A H23A 109.5(7) . . ?
C26A C23A C22A 111.3(14) . . ?
C26A C23A H23A 109.5(8) . . ?
C26A C23A C24A 107.1(11) . . ?
C23A C24A C17A 105.7(10) . . ?
H24e C24A C17A 110.6(6) . . ?
H24e C24A C23A 110.6(8) . . ?
H24f C24A C17A 110.6(7) . . ?
H24f C24A C23A 110.6(8) . . ?
H24f C24A H24e 108.7 . . ?
C21A C25A C17A 108.3(8) . . ?
H25e C25A C17A 110.0(8) . . ?
H25e C25A C21A 110.0(10) . . ?
H25f C25A C17A 110.0(7) . . ?
H25f C25A C21A 110.0(10) . . ?
H25f C25A H25e 108.4 . . ?
C23A C26A C19A 112.0(12) . . ?
H26e C26A C19A 109.2(8) . . ?
H26e C26A C23A 109.2(9) . . ?
H26f C26A C19A 109.2(6) . . ?
H26f C26A C23A 109.2(7) . . ?
H26f C26A H26e 107.9 . . ?
N2A B1A N1A 172.0(11) . . ?
C1B Si1B N1B 103.2(4) . . ?
C3B Si1B N1B 106.9(5) . . ?
C3B Si1B C1B 114.6(5) . . ?
C4B Si1B N1B 113.6(4) . . ?
C4B Si1B C1B 108.0(6) . . ?
C4B Si1B C3B 110.5(7) . . ?
C5B Si2B C2B 110.4(7) . . ?
C6B Si2B C2B 109.4(6) . . ?
C6B Si2B C5B 109.9(6) . . ?
N2B Si2B C2B 104.2(4) . . ?
N2B Si2B C5B 109.5(6) . . ?
N2B Si2B C6B 113.3(6) . . ?
N2C Si2B C2B 104.2(4) . . ?
N2C Si2B C5B 109.5(6) . . ?
N2C Si2B C6B 113.3(6) . . ?
N2C Si2B N2B 0.0 . . ?
C7B N1B Si1B 128.1(6) . . ?
B1B N1B Si1B 111.1(6) . . ?
B1B N1B C7B 120.8(7) . . ?
H1Ba C1B Si1B 108.5(3) . . ?
H1Bb C1B Si1B 108.5(3) . . ?
H1Bb C1B H1Ba 107.5 . . ?
C2B C1B Si1B 115.1(7) . . ?
C2B C1B H1Ba 108.5(5) . . ?
C2B C1B H1Bb 108.5(7) . . ?
C1B C2B Si2B 114.5(8) . . ?
H2Ba C2B Si2B 108.6(3) . . ?
H2Ba C2B C1B 108.6(5) . . ?
H2Bb C2B Si2B 108.6(4) . . ?
H2Bb C2B C1B 108.6(6) . . ?
H2Bb C2B H2Ba 107.6 . . ?
H3Ba C3B Si1B 109.5 . . ?
H3Bb C3B Si1B 109.5 . . ?
H3Bb C3B H3Ba 109.5 . . ?
H3Bc C3B Si1B 109.5 . . ?
H3Bc C3B H3Ba 109.5 . . ?
H3Bc C3B H3Bb 109.5 . . ?
H4Ba C4B Si1B 109.5 . . ?
H4Bb C4B Si1B 109.5 . . ?
H4Bb C4B H4Ba 109.5 . . ?
H4Bc C4B Si1B 109.5 . . ?
H4Bc C4B H4Ba 109.5 . . ?
H4Bc C4B H4Bb 109.5 . . ?
H5Ba C5B Si2B 109.5 . . ?
H5Bb C5B Si2B 109.5 . . ?
H5Bb C5B H5Ba 109.5 . . ?
H5Bc C5B Si2B 109.5 . . ?
H5Bc C5B H5Ba 109.5 . . ?
H5Bc C5B H5Bb 109.5 . . ?
H6Ba C6B Si2B 109.5 . . ?
H6Bb C6B Si2B 109.5 . . ?
H6Bb C6B H6Ba 109.5 . . ?
H6Bc C6B Si2B 109.5 . . ?
H6Bc C6B H6Ba 109.5 . . ?
H6Bc C6B H6Bb 109.5 . . ?
C8B C7B N1B 109.0(6) . . ?
C14B C7B N1B 109.5(8) . . ?
C14B C7B C8B 109.1(8) . . ?
C16B C7B N1B 108.2(7) . . ?
C16B C7B C8B 113.1(11) . . ?
C16B C7B C14B 108.0(11) . . ?
H8Ba C8B C7B 109.9(5) . . ?
H8Bb C8B C7B 109.9(6) . . ?
H8Bb C8B H8Ba 108.3 . . ?
C9B C8B C7B 108.8(8) . . ?
C9B C8B H8Ba 109.9(6) . . ?
C9B C8B H8Bb 109.9(6) . . ?
H9B C9B C8B 108.2(5) . . ?
C10B C9B C8B 110.1(9) . . ?
C10B C9B H9B 108.2(9) . . ?
C15B C9B C8B 111.0(9) . . ?
C15B C9B H9B 108.2(5) . . ?
C15B C9B C10B 111.1(11) . . ?
H10a C10B C9B 110.0(9) . . ?
H10b C10B C9B 110.0(6) . . ?
H10b C10B H10a 108.37586476(3) . . ?
C11B C10B C9B 108.4(12) . . ?
C11B C10B H10a 110.0(10) . . ?
C11B C10B H10b 110.0(8) . . ?
H11B C11B C10B 110.1(9) . . ?
C12B C11B C10B 109.7(11) . . ?
C12B C11B H11B 110.1(9) . . ?
C16B C11B C10B 110.5(15) . . ?
C16B C11B H11B 110.1(6) . . ?
C16B C11B C12B 106.4(18) . . ?
H12a C12B C11B 109.8(10) . . ?
H12b C12B C11B 109.8(9) . . ?
H12b C12B H12a 108.23588210(3) . . ?
C13B C12B C11B 109.5(11) . . ?
C13B C12B H12a 109.8(9) . . ?
C13B C12B H12b 109.8(7) . . ?
H13B C13B C12B 110.5(11) . . ?
C14B C13B C12B 105.8(12) . . ?
C14B C13B H13B 110.5(7) . . ?
C15B C13B C12B 108.8(13) . . ?
C15B C13B H13B 110.5(7) . . ?
C15B C13B C14B 110.7(9) . . ?
C13B C14B C7B 112.5(10) . . ?
H14a C14B C7B 109.1(7) . . ?
H14a C14B C13B 109.1(9) . . ?
H14b C14B C7B 109.1(6) . . ?
H14b C14B C13B 109.1(6) . . ?
H14b C14B H14a 107.8 . . ?
C13B C15B C9B 109.7(9) . . ?
H15a C15B C9B 109.7(5) . . ?
H15a C15B C13B 109.7(6) . . ?
H15b C15B C9B 109.7(6) . . ?
H15b C15B C13B 109.7(8) . . ?
H15b C15B H15a 108.2 . . ?
C11B C16B C7B 106.9(8) . . ?
H16a C16B C7B 110.3(9) . . ?
H16a C16B C11B 110.3(11) . . ?
H16b C16B C7B 110.3(8) . . ?
H16b C16B C11B 110.3(12) . . ?
H16b C16B H16a 108.6 . . ?
C17B N2B Si2B 138.2(8) . . ?
C18B C17B N2B 114.2(11) . . ?
C24B C17B N2B 112.3(11) . . ?
C24B C17B C18B 109.1(14) . . ?
C25B C17B N2B 105.7(11) . . ?
C25B C17B C18B 108.0(14) . . ?
C25B C17B C24B 107.2(14) . . ?
H18a C18B C17B 109.2(10) . . ?
H18b C18B C17B 109.2(10) . . ?
H18b C18B H18a 107.9 . . ?
C19B C18B C17B 111.9(13) . . ?
C19B C18B H18a 109.2(11) . . ?
C19B C18B H18b 109.2(10) . . ?
H19B C19B C18B 111.2(9) . . ?
C20B C19B C18B 103.9(15) . . ?
C20B C19B H19B 111.2(10) . . ?
C26B C19B C18B 111.4(15) . . ?
C26B C19B H19B 111.2(10) . . ?
C26B C19B C20B 107.6(17) . . ?
H20a C20B C19B 109.6(10) . . ?
H20b C20B C19B 109.6(11) . . ?
H20b C20B H20a 108.1 . . ?
C21B C20B C19B 110.5(17) . . ?
C21B C20B H20a 109.6(11) . . ?
C21B C20B H20b 109.6(12) . . ?
H21B C21B C20B 108.8(11) . . ?
C22B C21B C20B 110.1(17) . . ?
C22B C21B H21B 108.8(10) . . ?
C25B C21B C20B 108.9(16) . . ?
C25B C21B H21B 108.8(10) . . ?
C25B C21B C22B 111.3(15) . . ?
H22a C22B C21B 110.2(9) . . ?
H22b C22B C21B 110.2(9) . . ?
H22b C22B H22a 108.49209762(3) . . ?
C23B C22B C21B 107.5(16) . . ?
C23B C22B H22a 110.2(9) . . ?
C23B C22B H22b 110.2(9) . . ?
H23B C23B C22B 108.4(10) . . ?
C24B C23B C22B 106.3(14) . . ?
C24B C23B H23B 108.4(9) . . ?
C26B C23B C22B 111.9(15) . . ?
C26B C23B H23B 108.4(11) . . ?
C26B C23B C24B 113.2(14) . . ?
C23B C24B C17B 109.9(14) . . ?
H24a C24B C17B 109.7(10) . . ?
H24a C24B C23B 109.7(9) . . ?
H24b C24B C17B 109.7(9) . . ?
H24b C24B C23B 109.7(8) . . ?
H24b C24B H24a 108.2 . . ?
C21B C25B C17B 110.5(14) . . ?
H25a C25B C17B 109.5(9) . . ?
H25a C25B C21B 109.5(10) . . ?
H25b C25B C17B 109.5(9) . . ?
H25b C25B C21B 109.5(10) . . ?
H25b C25B H25a 108.1 . . ?
C23B C26B C19B 110.5(16) . . ?
H26a C26B C19B 109.5(10) . . ?
H26a C26B C23B 109.5(10) . . ?
H26b C26B C19B 109.5(11) . . ?
H26b C26B C23B 109.5(11) . . ?
H26b C26B H26a 108.09731265(2) . . ?
C17C N2C Si2B 119.3(10) . . ?
B1B N2C Si2B 109.8(7) . . ?
B1B N2C C17C 130.9(11) . . ?
C18C C17C N2C 101.6(14) . . ?
C24C C17C N2C 101.9(14) . . ?
C24C C17C C18C 117(2) . . ?
C25C C17C N2C 112.7(15) . . ?
C25C C17C C18C 112.1(19) . . ?
C25C C17C C24C 110.6(19) . . ?
H18c C18C C17C 110.6(11) . . ?
H18d C18C C17C 110.6(12) . . ?
H18d C18C H18c 108.7 . . ?
C19C C18C C17C 105.9(17) . . ?
C19C C18C H18c 110.6(12) . . ?
C19C C18C H18d 110.6(11) . . ?
H19C C19C C18C 112.6(13) . . ?
C20C C19C C18C 104.8(19) . . ?
C20C C19C H19C 112.6(13) . . ?
C26C C19C C18C 108.7(19) . . ?
C26C C19C H19C 112.6(14) . . ?
C26C C19C C20C 105(2) . . ?
H20C C20C C19C 122.8(13) . . ?
C21C C20C C19C 114(2) . . ?
C21C C20C H20C 122.8(13) . . ?
H21C C21C C20C 110.8(13) . . ?
C22C C21C C20C 109(2) . . ?
C22C C21C H21C 110.8(13) . . ?
C25C C21C C20C 107(2) . . ?
C25C C21C H21C 110.8(12) . . ?
C25C C21C C22C 108(2) . . ?
H22c C22C C21C 108.9(13) . . ?
H22d C22C C21C 108.9(15) . . ?
H22d C22C H22c 107.7 . . ?
C23C C22C C21C 113(2) . . ?
C23C C22C H22c 108.9(14) . . ?
C23C C22C H22d 108.9(15) . . ?
H23C C23C C22C 111.5(13) . . ?
C24C C23C C22C 109(2) . . ?
C24C C23C H23C 111.5(12) . . ?
C26C C23C C22C 109(2) . . ?
C26C C23C H23C 111.5(13) . . ?
C26C C23C C24C 105(2) . . ?
C23C C24C C17C 104.7(18) . . ?
H24c C24C C17C 110.8(14) . . ?
H24c C24C C23C 110.8(14) . . ?
H24d C24C C17C 110.8(13) . . ?
H24d C24C C23C 110.8(13) . . ?
H24d C24C H24c 108.87192748(4) . . ?
C21C C25C C17C 106.6(17) . . ?
H25c C25C C17C 110.4(13) . . ?
H25c C25C C21C 110.4(13) . . ?
H25d C25C C17C 110.4(13) . . ?
H25d C25C C21C 110.4(14) . . ?
H25d C25C H25c 108.6 . . ?
C23C C26C C19C 119(2) . . ?
H26c C26C C19C 107.6(14) . . ?
H26c C26C C23C 107.6(14) . . ?
H26d C26C C19C 107.6(14) . . ?
H26d C26C C23C 107.6(14) . . ?
H26d C26C H26c 107.0 . . ?
N2C B1B N1B 165.1(10) . . ?
F005 C010 C01J 121.7(9) . . ?
C21 C010 C01J 121.6(9) . . ?
C21 C010 F005 116.7(9) . . ?
C01D C011 C01A 124.3(10) . . ?
F009 C011 C01A 118.0(9) . . ?
F009 C011 C01D 117.6(8) . . ?
C015 C012 C013 121.6(9) . . ?
F00B C012 C013 116.5(10) . . ?
F00B C012 C015 121.9(9) . . ?
C01E C013 C012 123.3(9) . . ?
F006 C013 C012 116.9(9) . . ?
F006 C013 C01E 119.8(7) . . ?
C01Y C014 C01V 112.6(9) . . ?
B030 C014 C01V 119.1(8) . . ?
B030 C014 C01Y 127.4(8) . . ?
C01I C015 C012 118.8(9) . . ?
F00O C015 C012 121.9(10) . . ?
F00O C015 C01I 119.2(10) . . ?
C02R C016 C028 123.3(11) . . ?
F00F C016 C028 121.4(10) . . ?
F00F C016 C02R 115.3(11) . . ?
C025 C017 C01J 124.5(8) . . ?
F008 C017 C01J 119.6(7) . . ?
F008 C017 C025 115.9(8) . . ?
C02I C01A C011 120.6(10) . . ?
F00D C01A C011 119.4(10) . . ?
F00D C01A C02I 120.1(9) . . ?
C01G C01D C011 112.6(8) . . ?
B02W C01D C011 119.8(8) . . ?
B02W C01D C01G 127.1(8) . . ?
C01F C01E C013 110.9(7) . . ?
B02W C01E C013 128.7(8) . . ?
B02W C01E C01F 119.6(8) . . ?
C01I C01F C01E 124.9(9) . . ?
F00A C01F C01E 117.5(7) . . ?
F00A C01F C01I 117.5(9) . . ?
C01M C01G C01D 124.5(9) . . ?
F35 C01G C01D 121.4(7) . . ?
F35 C01G C01M 114.1(9) . . ?
C01Z C01H C01W 124.9(10) . . ?
F007 C01H C01W 122.2(8) . . ?
F007 C01H C01Z 112.9(9) . . ?
C01F C01I C015 120.1(10) . . ?
F00M C01I C015 119.3(9) . . ?
F00M C01I C01F 120.6(9) . . ?
C017 C01J C010 113.6(8) . . ?
B02W C01J C010 125.9(8) . . ?
B02W C01J C017 120.4(7) . . ?
C02I C01M C01G 118.5(10) . . ?
F00J C01M C01G 120.3(10) . . ?
F00J C01M C02I 121.3(9) . . ?
C01Z C01N C01Q 120.1(10) . . ?
F00T C01N C01Q 121.1(13) . . ?
F00T C01N C01Z 118.8(13) . . ?
C02E C01Q C01N 119.8(11) . . ?
F00L C01Q C01N 119.3(12) . . ?
F00L C01Q C02E 120.8(13) . . ?
C77 C01T C02H 125.3(13) . . ?
F00G C01T C02H 118.8(9) . . ?
F00G C01T C77 115.9(12) . . ?
C022 C01V C014 124.2(11) . . ?
F00W C01V C014 119.8(10) . . ?
F00W C01V C022 116.0(9) . . ?
C02E C01W C01H 113.6(8) . . ?
B02W C01W C01H 126.3(8) . . ?
B02W C01W C02E 119.4(8) . . ?
C02T C01Y C014 125.5(11) . . ?
F00I C01Y C014 117.7(8) . . ?
F00I C01Y C02T 116.5(10) . . ?
C01N C01Z C01H 117.5(10) . . ?
F00R C01Z C01H 119.9(11) . . ?
F00R C01Z C01N 122.6(10) . . ?
C02B C022 C01V 117.8(10) . . ?
F019 C022 C01V 125.4(14) . . ?
F019 C022 C02B 116.6(14) . . ?
F00H C025 C017 120.2(8) . . ?
C22 C025 C017 120.7(10) . . ?
C22 C025 F00H 119.1(9) . . ?
C13 C026 C028 121.9(13) . . ?
F00Y C026 C028 122.5(9) . . ?
F00Y C026 C13 115.5(12) . . ?
C026 C028 C016 115.4(10) . . ?
B030 C028 C016 119.6(9) . . ?
B030 C028 C026 124.9(10) . . ?
F00P C02A C02Q 117.6(11) . . ?
C32 C02A C02Q 126.6(15) . . ?
C32 C02A F00P 115.8(13) . . ?
C02T C02B C022 120.2(11) . . ?
F01L C02B C022 119.9(15) . . ?
F01L C02B C02T 119.9(16) . . ?
C01W C02E C01Q 123.8(10) . . ?
F00N C02E C01Q 117.0(10) . . ?
F00N C02E C01W 119.2(8) . . ?
C24 C02H C01T 110.6(12) . . ?
B030 C02H C01T 118.7(9) . . ?
B030 C02H C24 130.7(12) . . ?
C01M C02I C01A 119.5(9) . . ?
F00Q C02I C01A 120.9(10) . . ?
F00Q C02I C01M 119.6(10) . . ?
C03T C02Q C02A 112.3(14) . . ?
B030 C02Q C02A 129.4(10) . . ?
B030 C02Q C03T 118.1(12) . . ?
C15 C02R C016 118.3(11) . . ?
F00X C02R C016 120.9(12) . . ?
F00X C02R C15 120.7(11) . . ?
C02B C02T C01Y 119.4(13) . . ?
F01R C02T C01Y 117.9(12) . . ?
F01R C02T C02B 122.5(12) . . ?
F023 C03T C02Q 121.6(15) . . ?
C31 C03T C02Q 124.8(18) . . ?
C31 C03T F023 113.0(16) . . ?
C32 C043 F33 112(2) . . ?
C31 C043 F33 126(2) . . ?
C31 C043 C32 121.7(17) . . ?
C77 C4 C5 123.0(19) . . ?
F6 C4 C5 115(2) . . ?
F6 C4 C77 121(3) . . ?
C24 C5 C4 116.0(17) . . ?
F11 C5 C4 123(2) . . ?
F11 C5 C24 121(3) . . ?
C5 C24 C02H 127.1(18) . . ?
F41 C24 C02H 120.1(16) . . ?
F41 C24 C5 112.8(16) . . ?
C4 C77 C01T 117.1(19) . . ?
F01P C77 C01T 121.7(16) . . ?
F01P C77 C4 120.7(18) . . ?
C13 C15 C02R 118.4(12) . . ?
F00U C15 C02R 118.3(13) . . ?
F00U C15 C13 123.1(15) . . ?
C15 C13 C026 122.6(14) . . ?
F36 C13 C026 116.6(14) . . ?
F36 C13 C15 120.8(13) . . ?
C01E B02W C01D 114.1(7) . . ?
C01J B02W C01D 114.0(7) . . ?
C01J B02W C01E 101.7(7) . . ?
C01W B02W C01D 103.8(7) . . ?
C01W B02W C01E 111.2(7) . . ?
C01W B02W C01J 112.3(7) . . ?
C028 B030 C014 100.3(8) . . ?
C02H B030 C014 113.9(8) . . ?
C02H B030 C028 113.5(8) . . ?
C02Q B030 C014 114.4(8) . . ?
C02Q B030 C028 114.3(8) . . ?
C02Q B030 C02H 101.0(9) . . ?
F00K C22 C025 121.1(10) . . ?
C21 C22 C025 117.3(9) . . ?
C21 C22 F00K 121.6(9) . . ?
F00E C21 C010 119.0(10) . . ?
C22 C21 C010 122.4(9) . . ?
C22 C21 F00E 118.5(9) . . ?
C043 C32 C02A 117.0(17) . . ?
F34 C32 C02A 118.4(18) . . ?
F34 C32 C043 124.6(18) . . ?
C043 C31 C03T 116.7(16) . . ?
F03L C31 C03T 126.6(19) . . ?
F03L C31 C043 115(2) . . ?

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
Si1A N1A C7A C8A 71.9(8) . . . . ?
Si1A N1A C7A C14A -168.9(8) . . . . ?
Si1A N1A C7A C16A -53.5(8) . . . . ?
Si1A C1A C2A Si2A -93.0(7) . . . . ?
Si2A N2A C17A C18A 176.0(9) . . . . ?
Si2A N2A C17A C24A 54.2(10) . . . . ?
Si2A N2A C17A C25A -65.4(10) . . . . ?
N1A C7A C8A C9A -178.9(9) . . . . ?
N1A C7A C14A C13A 179.0(8) . . . . ?
N1A C7A C16A C11A -179.3(9) . . . . ?
C7A C8A C9A C10A 56.4(11) . . . . ?
C7A C8A C9A C15A -61.8(10) . . . . ?
C7A C14A C13A C12A -60.0(10) . . . . ?
C7A C14A C13A C15A 60.0(10) . . . . ?
C7A C16A C11A C10A -57.8(11) . . . . ?
C7A C16A C11A C12A 63.3(10) . . . . ?
C8A C9A C10A C11A -62.9(10) . . . . ?
C8A C9A C15A C13A 64.6(11) . . . . ?
C9A C10A C11A C12A -52.4(13) . . . . ?
C9A C10A C11A C16A 65.4(12) . . . . ?
C9A C15A C13A C12A 49.7(12) . . . . ?
C9A C15A C13A C14A -65.3(11) . . . . ?
C10A C11A C12A C13A 53.0(11) . . . . ?
C11A C12A C13A C14A 62.6(11) . . . . ?
C11A C12A C13A C15A -52.4(12) . . . . ?
N2A C17A C18A C19A 179.2(9) . . . . ?
N2A C17A C24A C23A -176.9(10) . . . . ?
N2A C17A C25A C21A -179.2(12) . . . . ?
C17A C18A C19A C20A -61.0(13) . . . . ?
C17A C18A C19A C26A 56.8(12) . . . . ?
C17A C24A C23A C22A 58.6(14) . . . . ?
C17A C24A C23A C26A -62.4(12) . . . . ?
C17A C25A C21A C20A 58.7(15) . . . . ?
C17A C25A C21A C22A -57.6(15) . . . . ?
C18A C19A C20A C21A 61.0(13) . . . . ?
C18A C19A C26A C23A -61.6(13) . . . . ?
C19A C20A C21A C22A 56.9(16) . . . . ?
C19A C20A C21A C25A -61.4(16) . . . . ?
C19A C26A C23A C22A -55.3(13) . . . . ?
C19A C26A C23A C24A 64.8(12) . . . . ?
C20A C21A C22A C23A -59.7(12) . . . . ?
C21A C22A C23A C24A -58.9(16) . . . . ?
C21A C22A C23A C26A 59.6(16) . . . . ?
Si1B N1B C7B C8B 66.9(7) . . . . ?
Si1B N1B C7B C14B -173.9(8) . . . . ?
Si1B N1B C7B C16B -56.4(11) . . . . ?
Si1B N1B B1B N2C -37.0(19) . . . . ?
Si1B C1B C2B Si2B -94.8(6) . . . . ?
Si2B N2B C17B C18B 169.1(15) . . . . ?
Si2B N2B C17B C24B 44.2(13) . . . . ?
Si2B N2B C17B C25B -72.4(12) . . . . ?
Si2B N2C C17C C18C -162.5(15) . . . . ?
Si2B N2C C17C C24C 76.2(15) . . . . ?
Si2B N2C C17C C25C -42.3(13) . . . . ?
Si2B N2C B1B N1B -31.8(19) . . . . ?
N1B C7B C8B C9B 179.2(8) . . . . ?
N1B C7B C14B C13B -177.5(9) . . . . ?
N1B C7B C16B C11B 177.4(15) . . . . ?
N1B B1B N2C C17C 148(4) . . . . ?
C7B C8B C9B C10B 63.0(12) . . . . ?
C7B C8B C9B C15B -60.5(9) . . . . ?
C7B C14B C13B C12B -61.5(15) . . . . ?
C7B C14B C13B C15B 56.3(12) . . . . ?
C7B C16B C11B C10B -54.9(15) . . . . ?
C7B C16B C11B C12B 64.0(15) . . . . ?
C8B C9B C10B C11B -62.6(11) . . . . ?
C8B C9B C15B C13B 58.0(10) . . . . ?
C9B C10B C11B C12B -57.1(13) . . . . ?
C9B C10B C11B C16B 59.8(12) . . . . ?
C9B C15B C13B C12B 61.5(12) . . . . ?
C9B C15B C13B C14B -54.4(10) . . . . ?
C10B C11B C12B C13B 56.0(12) . . . . ?
C11B C12B C13B C14B 60.4(14) . . . . ?
C11B C12B C13B C15B -58.6(13) . . . . ?
N2B C17B C18B C19B 177.0(14) . . . . ?
N2B C17B C24B C23B -176.5(12) . . . . ?
N2B C17B C25B C21B 178.0(12) . . . . ?
C17B C18B C19B C20B -59.8(18) . . . . ?
C17B C18B C19B C26B 55.8(18) . . . . ?
C17B C24B C23B C22B 65.5(16) . . . . ?
C17B C24B C23B C26B -57.7(18) . . . . ?
C17B C25B C21B C20B 62.3(18) . . . . ?
C17B C25B C21B C22B -59.3(17) . . . . ?
C18B C19B C20B C21B 61.3(15) . . . . ?
C18B C19B C26B C23B -54.5(17) . . . . ?
C19B C20B C21B C22B 57.5(18) . . . . ?
C19B C20B C21B C25B -64.9(19) . . . . ?
C19B C26B C23B C22B -64.0(17) . . . . ?
C19B C26B C23B C24B 56.1(18) . . . . ?
C20B C21B C22B C23B -58.2(16) . . . . ?
C21B C22B C23B C24B -62.7(14) . . . . ?
C21B C22B C23B C26B 61.3(15) . . . . ?
N2C C17C C18C C19C -171.5(14) . . . . ?
N2C C17C C24C C23C 174.5(16) . . . . ?
N2C C17C C25C C21C -179.5(18) . . . . ?
C17C C18C C19C C20C -61(2) . . . . ?
C17C C18C C19C C26C 51(2) . . . . ?
C17C C24C C23C C22C 60(2) . . . . ?
C17C C24C C23C C26C -56(2) . . . . ?
C17C C25C C21C C20C 57(2) . . . . ?
C17C C25C C21C C22C -60(2) . . . . ?
C18C C19C C20C C21C 61.2(19) . . . . ?
C18C C19C C26C C23C -58(2) . . . . ?
C19C C20C C21C C22C 57(3) . . . . ?
C19C C20C C21C C25C -60(2) . . . . ?
C19C C26C C23C C22C -56(3) . . . . ?
C19C C26C C23C C24C 60(3) . . . . ?
C20C C21C C22C C23C -56(2) . . . . ?
C21C C22C C23C C24C -60(3) . . . . ?
C21C C22C C23C C26C 54(3) . . . . ?
C010 C01J C017 C025 0.7(9) . . . . ?
C010 C01J C017 F008 -179.4(6) . . . . ?
C010 C01J B02W C01D 13.3(9) . . . . ?
C010 C01J B02W C01E -110.1(9) . . . . ?
C010 C01J B02W C01W 131.0(8) . . . . ?
C010 C21 C22 C025 -0.9(11) . . . . ?
C010 C21 C22 F00K 178.4(8) . . . . ?
C011 C01A C02I C01M 0.4(11) . . . . ?
C011 C01A C02I F00Q -177.4(8) . . . . ?
C011 C01D C01G C01M -2.1(10) . . . . ?
C011 C01D C01G F35 175.4(7) . . . . ?
C011 C01D B02W C01E 173.0(8) . . . . ?
C011 C01D B02W C01J 56.7(8) . . . . ?
C011 C01D B02W C01W -65.8(8) . . . . ?
C012 C013 C01E C01F 5.5(10) . . . . ?
C012 C013 C01E B02W 175.5(9) . . . . ?
C012 C015 C01I C01F 2.6(12) . . . . ?
C012 C015 C01I F00M -178.2(9) . . . . ?
C013 C01E C01F C01I -7.3(10) . . . . ?
C013 C01E C01F F00A 176.5(7) . . . . ?
C013 C01E B02W C01D 136.1(10) . . . . ?
C013 C01E B02W C01J -100.7(10) . . . . ?
C013 C01E B02W C01W 19.1(10) . . . . ?
C014 C01V C022 C02B -5.4(12) . . . . ?
C014 C01V C022 F019 -179.1(10) . . . . ?
C014 C01Y C02T C02B 5.6(14) . . . . ?
C014 C01Y C02T F01R -179.9(11) . . . . ?
C014 B030 C028 C016 -69.0(8) . . . . ?
C014 B030 C028 C026 107.3(9) . . . . ?
C014 B030 C02H C01T -54.9(11) . . . . ?
C014 B030 C02H C24 125.3(14) . . . . ?
C014 B030 C02Q C02A 17.5(11) . . . . ?
C014 B030 C02Q C03T -167.0(11) . . . . ?
C015 C01I C01F C01E 3.7(11) . . . . ?
C015 C01I C01F F00A 179.8(8) . . . . ?
C016 C028 C026 C13 0.8(13) . . . . ?
C016 C028 C026 F00Y 177.5(10) . . . . ?
C016 C028 B030 C02H 52.9(10) . . . . ?
C016 C028 B030 C02Q 168.1(10) . . . . ?
C016 C02R C15 C13 4.3(12) . . . . ?
C016 C02R C15 F00U 178.3(9) . . . . ?
C017 C01J B02W C01D -169.9(8) . . . . ?
C017 C01J B02W C01E 66.8(8) . . . . ?
C017 C01J B02W C01W -52.2(8) . . . . ?
C017 C025 C22 F00K -177.3(8) . . . . ?
C017 C025 C22 C21 2.0(10) . . . . ?
C01A C02I C01M C01G 2.0(11) . . . . ?
C01A C02I C01M F00J -179.1(9) . . . . ?
C01D C01G C01M C02I -1.0(11) . . . . ?
C01D C01G C01M F00J -180.0(9) . . . . ?
C01D B02W C01E C01F -54.7(9) . . . . ?
C01D B02W C01W C01H 99.1(8) . . . . ?
C01D B02W C01W C02E -70.1(8) . . . . ?
C01E C01F C01I F00M -175.6(9) . . . . ?
C01E B02W C01W C01H -137.8(7) . . . . ?
C01E B02W C01W C02E 53.1(9) . . . . ?
C01G C01M C02I F00Q 179.8(9) . . . . ?
C01H C01W C02E C01Q 6.4(10) . . . . ?
C01H C01W C02E F00N -176.7(7) . . . . ?
C01H C01W B02W C01J -24.5(9) . . . . ?
C01H C01Z C01N C01Q -0.8(11) . . . . ?
C01H C01Z C01N F00T -179.7(8) . . . . ?
C01J B02W C01W C02E 166.3(7) . . . . ?
C01N C01Q C02E C01W -7.7(13) . . . . ?
C01N C01Q C02E F00N 175.4(9) . . . . ?
C01Q C02E C01W B02W 176.8(9) . . . . ?
C01T C02H C24 C5 6(2) . . . . ?
C01T C02H C24 F41 -175.5(12) . . . . ?
C01T C02H B030 C028 -168.9(10) . . . . ?
C01T C02H B030 C02Q 68.3(11) . . . . ?
C01T C77 C4 C5 -9(2) . . . . ?
C01T C77 C4 F6 -177(2) . . . . ?
C01V C022 C02B C02T 4.3(13) . . . . ?
C01V C022 C02B F01L -178.4(10) . . . . ?
C01Y C02T C02B C022 -4.4(15) . . . . ?
C01Y C02T C02B F01L 178.3(11) . . . . ?
C022 C02B C02T F01R -178.5(11) . . . . ?
C025 C22 C21 F00E 179.9(8) . . . . ?
C026 C028 B030 C02H -130.9(12) . . . . ?
C026 C028 B030 C02Q -15.7(13) . . . . ?
C026 C13 C15 C02R -2.1(17) . . . . ?
C026 C13 C15 F00U -175.9(12) . . . . ?
C028 B030 C02H C24 11.4(16) . . . . ?
C028 B030 C02Q C02A 132.3(9) . . . . ?
C028 B030 C02Q C03T -52.2(12) . . . . ?
C02A C02Q C03T F023 175.0(12) . . . . ?
C02A C02Q C03T C31 4.4(17) . . . . ?
C02A C02Q B030 C02H -105.4(13) . . . . ?
C02A C32 C043 F33 176.9(14) . . . . ?
C02A C32 C043 C31 -7.6(19) . . . . ?
C02H C24 C5 C4 -10(3) . . . . ?
C02H C24 C5 F11 177(2) . . . . ?
C02H B030 C02Q C03T 70.1(11) . . . . ?
C02Q C03T C31 C043 -10(2) . . . . ?
C02Q C03T C31 F03L -174(2) . . . . ?
C02R C15 C13 F36 179.1(11) . . . . ?
C03T C31 C043 F33 -173.5(14) . . . . ?
C03T C31 C043 C32 12(2) . . . . ?
C4 C5 C24 F41 171(3) . . . . ?
F00E C21 C22 F00K -0.8(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
N2A C17A 1 13
N2A C17A 1 37
N2A C18A 1 54
N2A C18A 1 14
N2A C24A 1 23
N2A C24A 1 58
N2A C25A 1 59
N2A C25A 1 22
C17A C18A 1 7
C17A C18A 1 44
C17A C19A 1 50
C17A C19A 1 32
C17A C21A 1 56
C17A C21A 1 21
C17A C23A 1 66
C17A C23A 1 33
C17A C24A 1 1
C17A C24A 1 46
C17A C25A 1 47
C17A C25A 1 12
C18A C19A 1 43
C18A C19A 1 6
C18A C20A 1 48
C18A C20A 1 25
C18A C24A 1 62
C18A C24A 1 30
C18A C25A 1 63
C18A C25A 1 29
C18A C26A 1 64
C18A C26A 1 31
C19A C20A 1 9
C19A C20A 1 38
C19A C21A 1 60
C19A C21A 1 24
C19A C23A 1 68
C19A C23A 1 34
C19A C26A 1 41
C19A C26A 1 8
C20A C21A 1 5
C20A C21A 1 35
C20A C22A 1 15
C20A C22A 1 49
C20A C25A 1 19
C20A C25A 1 55
C20A C26A 1 20
C20A C26A 1 57
C21A C22A 1 11
C21A C22A 1 45
C21A C23A 1 16
C21A C23A 1 61
C21A C25A 1 39
C21A C25A 1 2
C22A C23A 1 42
C22A C23A 1 10
C22A C24A 1 27
C22A C24A 1 51
C22A C25A 1 52
C22A C25A 1 26
C22A C26A 1 53
C22A C26A 1 28
C23A C24A 1 36
C23A C24A 1 3
C23A C26A 1 4
C23A C26A 1 40
C24A C25A 1 65
C24A C25A 1 17
C24A C26A 1 67
C24A C26A 1 18
N2B C17B 1 37
N2B C18B 1 54
N2B C24B 1 58
N2B C25B 1 59
C17B C18B 1 44
C17B C19B 1 50
C17B C21B 1 56
C17B C23B 1 66
C17B C24B 1 46
C17B C25B 1 47
C18B C19B 1 43
C18B C20B 1 48
C18B C24B 1 62
C18B C25B 1 63
C18B C26B 1 64
C19B C20B 1 38
C19B C21B 1 60
C19B C23B 1 68
C19B C26B 1 41
C20B C21B 1 35
C20B C22B 1 49
C20B C25B 1 55
C20B C26B 1 57
C21B C22B 1 45
C21B C23B 1 61
C21B C25B 1 39
C22B C23B 1 42
C22B C24B 1 51
C22B C25B 1 52
C22B C26B 1 53
C23B C24B 1 36
C23B C26B 1 40
C24B C25B 1 65
C24B C26B 1 67
N2C C17C 1 13
N2C C18C 1 14
N2C C24C 1 23
N2C C25C 1 22
C17C C18C 1 7
C17C C19C 1 32
C17C C21C 1 21
C17C C23C 1 33
C17C C24C 1 1
C17C C25C 1 12
C18C C19C 1 6
C18C C20C 1 25
C18C C24C 1 30
C18C C25C 1 29
C18C C26C 1 31
C19C C20C 1 9
C19C C21C 1 24
C19C C23C 1 34
C19C C26C 1 8
C20C C21C 1 5
C20C C22C 1 15
C20C C25C 1 19
C20C C26C 1 20
C21C C22C 1 11
C21C C23C 1 16
C21C C25C 1 2
C22C C23C 1 10
C22C C24C 1 27
C22C C25C 1 26
C22C C26C 1 28
C23C C24C 1 3
C23C C26C 1 4
C24C C25C 1 17
C24C C26C 1 18

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0100 1.5028 0.0019 0.0019
2 0.0100 1.5396 0.0110 0.0110
3 0.0100 1.6066 0.0043 0.0043
4 0.0100 1.4696 0.0067 0.0067
5 0.0100 1.4880 0.0001 0.0001
6 0.0100 1.5717 0.0025 0.0025
7 0.0100 1.4862 0.0043 0.0043
8 0.0100 1.4696 0.0048 0.0048
9 0.0100 1.5717 0.0019 0.0019
10 0.0100 1.4872 0.0064 0.0064
11 0.0100 1.5004 0.0039 0.0039
12 0.0100 1.5410 0.0001 0.0001
13 0.0100 1.5233 0.0068 0.0068
14 0.0400 2.3948 0.0712 0.0712
15 0.0400 2.4108 0.0213 0.0213
16 0.0400 2.4918 0.0123 0.0123
17 0.0400 2.5083 0.0076 0.0076
18 0.0400 2.4593 0.0073 0.0073
19 0.0400 2.4563 0.0065 0.0065
20 0.0400 2.4538 0.0368 0.0368
21 0.0400 2.4837 0.0047 0.0047
22 0.0400 2.4920 0.0539 0.0539
23 0.0400 2.4074 0.0643 0.0643
24 0.0400 2.5533 0.0209 0.0209
25 0.0400 2.4919 0.0012 0.0012
26 0.0400 2.4721 0.0004 0.0004
27 0.0400 2.5228 0.0022 0.0022
28 0.0400 2.4210 0.0091 0.0091
29 0.0400 2.4994 0.0091 0.0091
30 0.0400 2.5079 0.0369 0.0369
31 0.0400 2.4706 0.0037 0.0037
32 0.0400 2.4644 0.0286 0.0286
33 0.0400 2.4706 0.0060 0.0060
34 0.0400 2.4836 0.0562 0.0562
35 0.0100 1.4863 0.0017 0.0017
36 0.0100 1.6024 0.0001 0.0001
37 0.0100 1.5497 0.0196 0.0196
38 0.0100 1.5716 0.0018 0.0018
39 0.0100 1.5159 0.0127 0.0127
40 0.0100 1.4559 0.0070 0.0070
41 0.0100 1.4601 0.0048 0.0048
42 0.0100 1.4855 0.0048 0.0048
43 0.0100 1.5824 0.0082 0.0082
44 0.0100 1.4975 0.0070 0.0070
45 0.0100 1.4987 0.0022 0.0022
46 0.0100 1.4880 0.0167 0.0167
47 0.0100 1.5407 0.0002 0.0002
48 0.0400 2.4925 0.0005 0.0005
49 0.0400 2.4185 0.0290 0.0290
50 0.0400 2.5292 0.0362 0.0362
51 0.0400 2.5007 0.0243 0.0243
52 0.0400 2.4765 0.0041 0.0041
53 0.0400 2.4324 0.0024 0.0024
54 0.0400 2.5237 0.0577 0.0577
55 0.0400 2.4470 0.0158 0.0158
56 0.0400 2.4947 0.0063 0.0063
57 0.0400 2.4678 0.0229 0.0229
58 0.0400 2.4989 0.0271 0.0271
59 0.0400 2.4582 0.0201 0.0201
60 0.0400 2.5226 0.0098 0.0098
61 0.0400 2.4461 0.0334 0.0334
62 0.0400 2.4474 0.0237 0.0237
63 0.0400 2.4770 0.0133 0.0133
64 0.0400 2.4922 0.0254 0.0254
65 0.0400 2.4702 0.0457 0.0457
66 0.0400 2.4968 0.0202 0.0202
67 0.0400 2.5075 0.0409 0.0409
68 0.0400 2.4070 0.0204 0.0204

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
N2B C17B 0.004000 -0.006564 -0.004961 0.012870
N2B C18B 0.004000 -0.005357 0.001280 0.016193
N2B C24B 0.004000 0.007673 -0.016841 0.007281
N2B C25B 0.004000 -0.001360 -0.004416 -0.004862
C17B C18B 0.004000 0.003186 0.000553 -0.000950
C17B C19B 0.004000 0.003644 0.006063 -0.008165
C17B C21B 0.004000 -0.001434 -0.007889 -0.011477
C17B C23B 0.004000 0.012302 -0.014266 -0.001583
C17B C24B 0.004000 0.005795 -0.005041 -0.004247
C17B C25B 0.004000 0.003775 0.006778 -0.002194
C18B C19B 0.004000 -0.001872 -0.000611 -0.002664
C18B C20B 0.004000 -0.001134 -0.007478 -0.018247
C18B C24B 0.004000 0.007015 -0.004590 0.012731
C18B C25B 0.004000 0.017925 0.021963 0.000342
C18B C26B 0.004000 0.017828 -0.009958 -0.009610
C19B C20B 0.004000 0.005775 0.006754 0.003174
C19B C21B 0.004000 0.020755 0.021312 0.008480
C19B C23B 0.004000 0.005993 -0.004004 0.022681
C19B C26B 0.004000 0.002397 -0.001443 0.000234
C20B C21B 0.004000 0.003260 0.002967 -0.002629
C20B C22B 0.004000 0.005165 0.002507 0.021816
C20B C25B 0.004000 0.003490 0.002569 0.006537
C20B C26B 0.004000 0.006637 -0.023641 0.009935
C21B C22B 0.004000 0.005340 -0.001435 -0.002596
C21B C23B 0.004000 0.012304 -0.021205 0.007990
C21B C25B 0.004000 0.000026 -0.000331 -0.002089
C22B C23B 0.004000 0.004476 -0.003292 -0.000149
C22B C24B 0.004000 -0.001196 0.011632 0.002685
C22B C25B 0.004000 0.017220 0.013654 0.001080
C22B C26B 0.004000 0.005881 -0.021308 -0.010185
C23B C24B 0.004000 -0.002842 0.001084 -0.005937
C23B C26B 0.004000 0.002002 -0.002739 -0.003212
C24B C25B 0.004000 0.011084 0.014881 -0.004297
C24B C26B 0.004000 0.004605 0.002804 -0.002543
C17C C18C 0.004000 0.004343 0.001489 0.001803
C17C C19C 0.004000 0.004694 0.001623 -0.015337
C17C C21C 0.004000 0.000437 -0.001348 -0.021672
C17C C23C 0.004000 0.003749 -0.000094 -0.011988
C17C C24C 0.004000 -0.000298 -0.002644 -0.001122
C17C C25C 0.004000 -0.001819 0.001686 0.003520
C18C C19C 0.004000 0.000925 0.000886 -0.003480
C18C C20C 0.004000 -0.001512 -0.007681 -0.019061
C18C C24C 0.004000 0.011620 0.000105 -0.006307
C18C C25C 0.004000 0.012174 -0.006897 -0.000954
C18C C26C 0.004000 0.006258 0.000518 -0.014587
C19C C20C 0.004000 0.000463 -0.001503 0.003414
C19C C21C 0.004000 0.013645 -0.007316 0.002149
C19C C23C 0.004000 0.009479 -0.004676 0.000760
C19C C26C 0.004000 0.000477 -0.000579 0.001891
C20C C21C 0.004000 0.004624 -0.002122 0.000199
C20C C22C 0.004000 0.005426 0.000556 -0.003016
C20C C25C 0.004000 0.006363 -0.009142 0.007723
C20C C26C 0.004000 0.007313 0.009855 0.003470
C21C C22C 0.004000 0.000361 -0.000289 -0.000787
C21C C23C 0.004000 0.008412 0.014015 0.004560
C21C C25C 0.004000 -0.000645 -0.000856 -0.003819
C22C C23C 0.004000 0.000097 0.002805 -0.002225
C22C C24C 0.004000 0.003870 0.009198 0.016074
C22C C25C 0.004000 0.012940 0.000501 0.007312
C22C C26C 0.004000 0.012371 0.006478 0.003521
C23C C24C 0.004000 -0.000675 -0.000190 -0.002090
C23C C26C 0.004000 0.001569 0.003054 0.002681
C24C C25C 0.004000 0.009279 -0.008287 -0.002902
C24C C26C 0.004000 0.005608 0.001966 -0.012242
