# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mo_D8V1605_0m-1
_database_code_depnum_ccdc_archive 'CCDC 1550013'
_audit_update_record             
;
2017-09-18 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_audit_creation_date             2017-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_chemical_formula_moiety         'B2 C76 H66 N12 Si2'
_chemical_formula_sum            'B2 C76 H66 N12 Si2'
_chemical_formula_weight         1158.75
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
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'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 1.14069998264
'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 -11.5290002823
'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                   13.474(2)
_cell_length_b                   14.769(2)
_cell_length_c                   19.430(3)
_cell_angle_alpha                86.111(5)
_cell_angle_beta                 73.453(5)
_cell_angle_gamma                87.487(6)
_cell_volume                     3696.8(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9474
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      62.052
_cell_measurement_theta_min      5.526
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1536 before and 0.0901 after correction.
The Ratio of minimum to maximum transmission is 0.8959.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.0409
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1156.7508
_exptl_crystal_size_max          0.641
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.202
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84253
_diffrn_reflns_theta_full        25.0273
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.07
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9877
_diffrn_measured_fraction_theta_max 0.9877
_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_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                10149
_reflns_number_total             12889
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.9976
_refine_diff_density_min         -0.6728
_refine_diff_density_rms         0.1291
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             9.8355
_refine_ls_goodness_of_fit_ref   0.8395
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0935
_refine_ls_restrained_S_all      0.8395
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1939P)²+27.0205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2717
_refine_ls_wR_factor_ref         0.2985
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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 0.21466(10) 0.49841(8) 0.87266(7) 0.0244(3) Uani 1.000000 .
Si2 Si 0.71517(10) 0.50712(8) 0.55221(7) 0.0250(3) Uani 1.000000 .
N3 N 0.7873(3) 0.0804(2) 0.47309(19) 0.0167(7) Uani 1.000000 .
N4 N 0.1787(3) 0.0846(2) 0.90364(19) 0.0182(8) Uani 1.000000 .
N5 N 0.4108(3) -0.1037(2) 0.8436(2) 0.0203(8) Uani 1.000000 .
N6 N 0.3338(3) 0.0166(2) 0.91686(19) 0.0166(7) Uani 1.000000 .
N7 N 0.8195(3) 0.0889(2) 0.58609(19) 0.0167(7) Uani 1.000000 .
N8 N 0.1049(3) 0.0292(2) 0.8181(2) 0.0209(8) Uani 1.000000 .
N9 N 0.2801(3) -0.0077(2) 0.81506(19) 0.0174(8) Uani 1.000000 .
N10 N 0.5953(3) -0.0984(2) 0.66592(19) 0.0187(8) Uani 1.000000 .
N11 N 0.6674(3) 0.0204(2) 0.57945(18) 0.0144(7) Uani 1.000000 .
N12 N 0.8954(3) 0.0336(3) 0.6776(2) 0.0209(8) Uani 1.000000 .
N13 N 0.2117(3) 0.0796(2) 1.01748(19) 0.0183(8) Uani 1.000000 .
N14 N 0.7227(3) -0.0032(2) 0.68405(18) 0.0159(7) Uani 1.000000 .
C15 C 0.8470(3) 0.1019(3) 0.5129(2) 0.0174(9) Uani 1.000000 .
C16 C 0.3466(3) -0.0817(3) 0.8034(2) 0.0168(9) Uani 1.000000 .
C17 C 0.6052(3) -0.0531(3) 0.6016(2) 0.0160(8) Uani 1.000000 .
C18 C 0.1944(3) -0.0168(3) 0.7918(2) 0.0203(9) Uani 1.000000 .
C19 C 0.5737(3) 0.2075(3) 0.6925(2) 0.0156(8) Uani 1.000000 .
C20 C 0.7014(3) 0.0342(3) 0.5067(2) 0.0167(9) Uani 1.000000 .
C21 C 0.5824(3) -0.0812(3) 0.5371(2) 0.0178(9) Uani 1.000000 .
C22 C 0.2155(4) -0.0966(3) 0.7492(2) 0.0203(9) Uani 1.000000 .
C23 C 0.3534(3) 0.1489(3) 0.8197(2) 0.0166(9) Uani 1.000000 .
C24 C 0.2999(3) 0.0325(3) 0.9885(2) 0.0170(9) Uani 1.000000 .
C25 C 0.1501(3) 0.0992(3) 0.9752(2) 0.0175(9) Uani 1.000000 .
C26 C 0.4875(3) 0.2596(3) 0.7331(2) 0.0155(8) Uani 1.000000 .
C27 C 0.3925(4) 0.4009(3) 0.7675(3) 0.0248(10) Uani 1.000000 .
C28 C 0.6388(3) 0.1528(3) 0.6633(2) 0.0185(9) Uani 1.000000 .
C29 C 0.8084(3) -0.0120(3) 0.7081(2) 0.0194(9) Uani 1.000000 .
C30 C 0.4106(3) 0.2049(3) 0.7829(2) 0.0161(9) Uani 1.000000 .
C31 C 0.0065(3) 0.1065(3) 0.9318(2) 0.0198(9) Uani 1.000000 .
C32 C 0.4230(3) -0.0838(3) 0.9693(2) 0.0195(9) Uani 1.000000 .
C33 C 0.4777(3) 0.3509(3) 0.7236(2) 0.0197(9) Uani 1.000000 .
C34 C 0.9897(3) 0.1095(3) 0.5565(2) 0.0187(9) Uani 1.000000 .
C35 C 0.6979(3) -0.1311(3) 0.7559(2) 0.0201(9) Uani 1.000000 .
C36 C 0.0392(3) 0.1199(3) 0.9937(2) 0.0196(9) Uani 1.000000 .
C37 C 0.6629(4) -0.2117(3) 0.7956(2) 0.0253(10) Uani 1.000000 .
C38 C 0.3117(4) -0.1358(3) 0.7555(2) 0.0214(9) Uani 1.000000 .
C39 C 0.3982(3) -0.0582(3) 0.9026(2) 0.0174(9) Uani 1.000000 .
C40 C 0.6592(3) -0.0762(3) 0.7032(2) 0.0166(9) Uani 1.000000 .
C41 C 0.9011(3) 0.0800(3) 0.6141(2) 0.0183(9) Uani 1.000000 .
C42 C 0.5540(3) 0.4007(3) 0.6686(3) 0.0231(10) Uani 1.000000 .
C43 C 0.6434(3) -0.0276(3) 0.4784(2) 0.0189(9) Uani 1.000000 .
C44 C 0.7914(4) -0.0911(3) 0.7585(2) 0.0218(9) Uani 1.000000 .
C45 C 0.5230(3) -0.1509(3) 0.5267(2) 0.0213(9) Uani 1.000000 .
C46 C 0.9568(3) 0.1225(3) 0.4928(2) 0.0200(9) Uani 1.000000 .
C47 C 0.3608(3) -0.0284(3) 1.0234(2) 0.0186(9) Uani 1.000000 .
C48 C 0.0974(3) 0.0757(3) 0.8767(2) 0.0187(9) Uani 1.000000 .
C49 C -0.1335(4) 0.1631(3) 1.0569(3) 0.0290(11) Uani 1.000000 .
C50 C 0.5251(4) -0.1662(3) 0.4567(3) 0.0265(10) Uani 1.000000 .
C51 C 0.5861(4) -0.1130(3) 0.3977(3) 0.0255(10) Uani 1.000000 .
C52 C -0.0322(4) 0.1460(3) 1.0576(3) 0.0237(10) Uani 1.000000 .
C53 C 0.4231(4) -0.1125(3) 1.1124(3) 0.0273(10) Uani 1.000000 .
C54 C 1.1598(3) 0.1556(3) 0.4883(3) 0.0273(11) Uani 1.000000 .
C55 C 0.6464(3) -0.0444(3) 0.4079(2) 0.0215(9) Uani 1.000000 .
C56 C 0.2017(4) -0.2163(3) 0.6759(3) 0.0316(11) Uani 1.000000 .
C57 C 0.3520(4) -0.2163(3) 0.7224(2) 0.0263(10) Uani 1.000000 .
C58 C 0.1307(4) 0.4067(3) 0.9292(3) 0.0304(11) Uani 1.000000 .
C59 C 0.3598(3) -0.0428(3) 1.0954(2) 0.0225(9) Uani 1.000000 .
C60 C 0.2769(4) 0.5614(4) 0.9308(3) 0.0360(12) Uani 1.000000 .
C61 C 1.0267(4) 0.1498(3) 0.4267(3) 0.0242(10) Uani 1.000000 .
C62 C -0.0970(4) 0.1201(3) 0.9334(3) 0.0265(10) Uani 1.000000 .
C63 C 0.6533(4) 0.5387(4) 0.4774(3) 0.0373(12) Uani 1.000000 .
C64 C -0.1652(4) 0.1520(3) 0.9953(3) 0.0278(11) Uani 1.000000 .
C65 C 0.6175(4) 0.4421(3) 0.6223(3) 0.0275(11) Uani 1.000000 .
C66 C 0.4849(3) -0.1549(3) 0.9881(3) 0.0241(10) Uani 1.000000 .
C67 C 0.8145(4) -0.2111(4) 0.8412(3) 0.0323(12) Uani 1.000000 .
C68 C 0.3215(4) 0.4419(3) 0.8075(3) 0.0287(11) Uani 1.000000 .
C69 C 0.4854(4) -0.1673(3) 1.0592(3) 0.0272(10) Uani 1.000000 .
C70 C 1.1269(4) 0.1670(3) 0.4257(3) 0.0280(11) Uani 1.000000 .
C71 C 0.8505(4) -0.1318(3) 0.8007(3) 0.0294(11) Uani 1.000000 .
C72 C 1.0931(4) 0.1238(3) 0.5536(3) 0.0253(10) Uani 1.000000 .
C73 C 0.1595(4) -0.1374(3) 0.7094(3) 0.0281(11) Uani 1.000000 .
C74 C 0.7225(4) -0.2511(3) 0.8378(3) 0.0325(12) Uani 1.000000 .
C75 C 0.8358(4) 0.4331(4) 0.5262(3) 0.0374(13) Uani 1.000000 .
C76 C 0.2956(4) -0.2545(4) 0.6826(3) 0.0338(12) Uani 1.000000 .
C77 C 0.7827(5) 0.5898(5) 0.6592(3) 0.0493(15) Uani 1.000000 .
C78 C 0.1928(5) 0.3462(4) 0.9724(3) 0.0431(14) Uani 1.000000 .
B79 B 0.2893(4) 0.0656(3) 0.8619(3) 0.0180(10) Uani 1.000000 .
C80 C 0.1939(6) 0.6008(4) 0.9961(3) 0.0509(16) Uani 1.000000 .
C81 C 0.1365(6) 0.5386(4) 0.7515(3) 0.0499(16) Uani 1.000000 .
C82 C 0.1448(4) 0.5770(3) 0.8201(3) 0.0328(12) Uani 1.000000 .
B83 B 0.7099(4) 0.0703(3) 0.6298(3) 0.0174(10) Uani 1.000000 .
C84 C 0.7379(5) 0.6109(3) 0.5952(3) 0.0364(12) Uani 1.000000 .
C85 C 0.7091(6) 0.6146(5) 0.4237(3) 0.0545(17) Uani 1.000000 .
C86 C 0.0837(5) 0.3465(4) 0.8858(3) 0.0447(14) Uani 1.000000 .
C C 0.0366(5) 0.6088(5) 0.8657(4) 0.0564(18) Uani 1.000000 .
C88 C 0.8150(6) 0.3329(4) 0.5237(5) 0.075(3) Uani 1.000000 .
C89 C 0.9124(5) 0.4676(5) 0.4548(3) 0.0523(17) Uani 1.000000 .
C90 C 0.3485(5) 0.6370(4) 0.8879(4) 0.0509(16) Uani 1.000000 .
C91 C 0.6398(5) 0.4559(5) 0.4375(4) 0.0510(16) Uani 1.000000 .
C92 C 0.6364(6) 0.6670(4) 0.6200(4) 0.0533(17) 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
Si1 C58 1.883(5) . ?
Si1 C60 1.896(6) . ?
Si1 C68 1.836(5) . ?
Si1 C82 1.889(5) . ?
Si2 C63 1.895(6) . ?
Si2 C65 1.849(5) . ?
Si2 C75 1.883(6) . ?
Si2 C84 1.872(5) . ?
N3 C15 1.325(6) . ?
N3 C20 1.345(5) . ?
N4 C25 1.363(6) . ?
N4 C48 1.357(6) . ?
N4 B79 1.504(6) . ?
N5 C16 1.338(6) . ?
N5 C39 1.335(6) . ?
N6 C24 1.370(6) . ?
N6 C39 1.368(6) . ?
N6 B79 1.499(6) . ?
N7 C15 1.366(6) . ?
N7 C41 1.356(5) . ?
N7 B83 1.506(6) . ?
N8 C18 1.341(6) . ?
N8 C48 1.347(6) . ?
N9 C16 1.372(6) . ?
N9 C18 1.369(6) . ?
N9 B79 1.492(6) . ?
N10 C17 1.352(6) . ?
N10 C40 1.336(6) . ?
N11 C17 1.370(5) . ?
N11 C20 1.360(5) . ?
N11 B83 1.512(6) . ?
N12 C29 1.341(6) . ?
N12 C41 1.354(6) . ?
N13 C24 1.346(6) . ?
N13 C25 1.335(6) . ?
N14 C29 1.362(6) . ?
N14 C40 1.370(6) . ?
N14 B83 1.500(6) . ?
C15 C46 1.459(6) . ?
C16 C38 1.452(6) . ?
C17 C21 1.462(6) . ?
C18 C22 1.458(6) . ?
C19 C26 1.430(6) . ?
C19 C28 1.209(6) . ?
C20 C43 1.456(6) . ?
C21 C43 1.416(6) . ?
C21 C45 1.391(6) . ?
C22 C38 1.431(7) . ?
C22 C73 1.402(6) . ?
C23 C30 1.203(6) . ?
C23 B79 1.576(6) . ?
C24 C47 1.453(6) . ?
C25 C36 1.457(6) . ?
C26 C30 1.435(6) . ?
C26 C33 1.355(6) . ?
C27 C33 1.429(6) . ?
C27 C68 1.215(7) . ?
C28 B83 1.574(6) . ?
C29 C44 1.455(6) . ?
C31 C36 1.423(7) . ?
C31 C48 1.457(6) . ?
C31 C62 1.392(6) . ?
C32 C39 1.450(6) . ?
C32 C47 1.425(6) . ?
C32 C66 1.405(6) . ?
C33 C42 1.440(6) . ?
C34 C41 1.445(6) . ?
C34 C46 1.427(6) . ?
C34 C72 1.404(6) . ?
C35 C37 1.398(7) . ?
C35 C40 1.461(6) . ?
C35 C44 1.429(7) . ?
C36 C52 1.403(6) . ?
C37 C74 1.388(7) . ?
C38 C57 1.403(7) . ?
C42 C65 1.203(7) . ?
C43 C55 1.397(6) . ?
C44 C71 1.389(7) . ?
C45 C50 1.386(7) . ?
C46 C61 1.403(6) . ?
C47 C59 1.397(6) . ?
C49 C52 1.380(7) . ?
C49 C64 1.401(8) . ?
C50 C51 1.415(7) . ?
C51 C55 1.385(7) . ?
C53 C59 1.390(7) . ?
C53 C69 1.409(7) . ?
C54 C70 1.406(8) . ?
C54 C72 1.394(7) . ?
C56 C73 1.391(7) . ?
C56 C76 1.399(8) . ?
C57 C76 1.388(7) . ?
C58 C78 1.561(7) . ?
C58 C86 1.536(8) . ?
C60 C80 1.561(8) . ?
C60 C90 1.544(8) . ?
C61 C70 1.379(7) . ?
C62 C64 1.387(7) . ?
C63 C85 1.543(8) . ?
C63 C91 1.535(9) . ?
C66 C69 1.385(7) . ?
C67 C71 1.391(7) . ?
C67 C74 1.415(8) . ?
C75 C88 1.524(8) . ?
C75 C89 1.543(8) . ?
C77 C84 1.538(9) . ?
C81 C82 1.516(8) . ?
C82 C 1.546(8) . ?
C84 C92 1.539(9) . ?

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
C60 Si1 C58 109.6(2) . . ?
C68 Si1 C58 107.2(2) . . ?
C68 Si1 C60 105.9(2) . . ?
C82 Si1 C58 113.5(2) . . ?
C82 Si1 C60 112.7(2) . . ?
C82 Si1 C68 107.5(2) . . ?
C65 Si2 C63 105.9(2) . . ?
C75 Si2 C63 115.2(3) . . ?
C75 Si2 C65 107.2(2) . . ?
C84 Si2 C63 110.7(3) . . ?
C84 Si2 C65 105.9(2) . . ?
C84 Si2 C75 111.3(3) . . ?
C20 N3 C15 117.1(4) . . ?
C48 N4 C25 113.5(4) . . ?
B79 N4 C25 122.6(4) . . ?
B79 N4 C48 123.3(4) . . ?
C39 N5 C16 117.1(4) . . ?
C39 N6 C24 113.2(4) . . ?
B79 N6 C24 122.8(4) . . ?
B79 N6 C39 123.1(4) . . ?
C41 N7 C15 114.0(4) . . ?
B83 N7 C15 122.3(4) . . ?
B83 N7 C41 122.9(4) . . ?
C48 N8 C18 116.3(4) . . ?
C18 N9 C16 113.2(4) . . ?
B79 N9 C16 122.5(4) . . ?
B79 N9 C18 123.0(4) . . ?
C40 N10 C17 116.9(4) . . ?
C20 N11 C17 113.4(3) . . ?
B83 N11 C17 123.0(3) . . ?
B83 N11 C20 122.7(3) . . ?
C41 N12 C29 116.5(4) . . ?
C25 N13 C24 116.5(4) . . ?
C40 N14 C29 113.8(4) . . ?
B83 N14 C29 122.6(4) . . ?
B83 N14 C40 122.5(4) . . ?
N7 C15 N3 123.3(4) . . ?
C46 C15 N3 130.7(4) . . ?
C46 C15 N7 104.7(4) . . ?
N9 C16 N5 122.7(4) . . ?
C38 C16 N5 130.1(4) . . ?
C38 C16 N9 105.4(4) . . ?
N11 C17 N10 122.0(4) . . ?
C21 C17 N10 130.2(4) . . ?
C21 C17 N11 105.6(3) . . ?
N9 C18 N8 123.1(4) . . ?
C22 C18 N8 129.7(4) . . ?
C22 C18 N9 105.8(4) . . ?
C28 C19 C26 170.6(4) . . ?
N11 C20 N3 122.8(4) . . ?
C43 C20 N3 130.0(4) . . ?
C43 C20 N11 105.5(4) . . ?
C43 C21 C17 106.7(4) . . ?
C45 C21 C17 131.7(4) . . ?
C45 C21 C43 121.4(4) . . ?
C38 C22 C18 106.8(4) . . ?
C73 C22 C18 132.4(4) . . ?
C73 C22 C38 120.8(4) . . ?
B79 C23 C30 172.1(4) . . ?
N13 C24 N6 122.6(4) . . ?
C47 C24 N6 106.0(4) . . ?
C47 C24 N13 129.7(4) . . ?
N13 C25 N4 123.1(4) . . ?
C36 C25 N4 105.4(4) . . ?
C36 C25 N13 130.3(4) . . ?
C30 C26 C19 113.1(4) . . ?
C33 C26 C19 123.3(4) . . ?
C33 C26 C30 123.5(4) . . ?
C68 C27 C33 177.1(5) . . ?
B83 C28 C19 171.0(4) . . ?
N14 C29 N12 123.3(4) . . ?
C44 C29 N12 129.7(4) . . ?
C44 C29 N14 105.6(4) . . ?
C26 C30 C23 170.9(4) . . ?
C48 C31 C36 106.9(4) . . ?
C62 C31 C36 120.4(4) . . ?
C62 C31 C48 132.7(4) . . ?
C47 C32 C39 107.9(4) . . ?
C66 C32 C39 131.8(4) . . ?
C66 C32 C47 119.9(4) . . ?
C27 C33 C26 121.5(4) . . ?
C42 C33 C26 120.5(4) . . ?
C42 C33 C27 118.0(4) . . ?
C46 C34 C41 107.3(4) . . ?
C72 C34 C41 132.7(4) . . ?
C72 C34 C46 120.0(4) . . ?
C40 C35 C37 131.4(4) . . ?
C44 C35 C37 121.4(4) . . ?
C44 C35 C40 107.0(4) . . ?
C31 C36 C25 107.1(4) . . ?
C52 C36 C25 132.2(4) . . ?
C52 C36 C31 120.7(4) . . ?
C74 C37 C35 117.2(5) . . ?
C22 C38 C16 107.5(4) . . ?
C57 C38 C16 131.5(4) . . ?
C57 C38 C22 120.8(4) . . ?
N6 C39 N5 122.2(4) . . ?
C32 C39 N5 130.8(4) . . ?
C32 C39 N6 105.3(4) . . ?
N14 C40 N10 123.3(4) . . ?
C35 C40 N10 129.6(4) . . ?
C35 C40 N14 105.2(4) . . ?
N12 C41 N7 122.4(4) . . ?
C34 C41 N7 105.4(4) . . ?
C34 C41 N12 130.8(4) . . ?
C65 C42 C33 179.5(5) . . ?
C21 C43 C20 107.8(4) . . ?
C55 C43 C20 131.4(4) . . ?
C55 C43 C21 120.5(4) . . ?
C35 C44 C29 107.2(4) . . ?
C71 C44 C29 131.9(5) . . ?
C71 C44 C35 120.7(4) . . ?
C50 C45 C21 117.8(4) . . ?
C34 C46 C15 107.0(4) . . ?
C61 C46 C15 132.1(4) . . ?
C61 C46 C34 120.9(4) . . ?
C32 C47 C24 106.6(4) . . ?
C59 C47 C24 131.7(4) . . ?
C59 C47 C32 121.5(4) . . ?
N8 C48 N4 122.5(4) . . ?
C31 C48 N4 105.6(4) . . ?
C31 C48 N8 130.5(4) . . ?
C64 C49 C52 121.5(5) . . ?
C51 C50 C45 121.1(4) . . ?
C55 C51 C50 121.2(4) . . ?
C49 C52 C36 117.8(5) . . ?
C69 C53 C59 121.5(4) . . ?
C72 C54 C70 121.2(4) . . ?
C51 C55 C43 118.0(4) . . ?
C76 C56 C73 121.4(5) . . ?
C76 C57 C38 117.1(5) . . ?
C78 C58 Si1 110.5(4) . . ?
C86 C58 Si1 113.7(4) . . ?
C86 C58 C78 109.6(4) . . ?
C53 C59 C47 117.5(4) . . ?
C80 C60 Si1 111.4(4) . . ?
C90 C60 Si1 112.7(4) . . ?
C90 C60 C80 110.4(5) . . ?
C70 C61 C46 118.1(5) . . ?
C64 C62 C31 118.0(5) . . ?
C85 C63 Si2 113.8(4) . . ?
C91 C63 Si2 112.3(4) . . ?
C91 C63 C85 110.6(5) . . ?
C62 C64 C49 121.4(4) . . ?
C42 C65 Si2 179.0(5) . . ?
C69 C66 C32 118.3(4) . . ?
C74 C67 C71 121.3(4) . . ?
C27 C68 Si1 176.2(4) . . ?
C66 C69 C53 121.3(4) . . ?
C61 C70 C54 121.5(4) . . ?
C67 C71 C44 117.8(5) . . ?
C54 C72 C34 118.1(4) . . ?
C56 C73 C22 117.5(5) . . ?
C67 C74 C37 121.6(5) . . ?
C88 C75 Si2 114.0(4) . . ?
C89 C75 Si2 112.3(4) . . ?
C89 C75 C88 110.3(5) . . ?
C57 C76 C56 122.3(5) . . ?
N6 B79 N4 103.1(3) . . ?
N9 B79 N4 103.0(3) . . ?
N9 B79 N6 103.3(3) . . ?
C23 B79 N4 117.1(4) . . ?
C23 B79 N6 114.8(4) . . ?
C23 B79 N9 113.9(4) . . ?
C81 C82 Si1 113.6(4) . . ?
C C82 Si1 113.0(4) . . ?
C C82 C81 110.1(5) . . ?
N11 B83 N7 103.2(3) . . ?
N14 B83 N7 103.4(3) . . ?
N14 B83 N11 102.9(3) . . ?
C28 B83 N7 118.2(4) . . ?
C28 B83 N11 113.2(4) . . ?
C28 B83 N14 114.1(4) . . ?
C77 C84 Si2 113.4(4) . . ?
C92 C84 Si2 110.0(4) . . ?
C92 C84 C77 109.3(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.500 1.000 826.7 118.9 ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        'SubPc dimer'
