# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1429705'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H95 B2 N6 O0.50 Si3'
_chemical_formula_weight         1014.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.1200(2)
_cell_length_b                   22.7890(2)
_cell_length_c                   21.2000(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7060(10)
_cell_angle_gamma                90.00
_cell_volume                     6158.13(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2212
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12885
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         6.43
_diffrn_reflns_theta_max         76.70
_reflns_number_total             12885
_reflns_number_gt                11417
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 A heavily disordered half molecule of diethyl ether was located in the 
 asymmetric unit. Attempts at modelling the disorder proved fruitless, and
 so the SQUEEZE program of PLATON was utilised to subtract the contribution
 this solvent made to the diffraction data. The presence of the ether was
 included in the empirical formula and F(000) values used for the final
 refinement
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0594P)²+1.7056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12885
_refine_ls_number_parameters     644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.09300(2) 0.382803(14) 0.269087(16) 0.02489(8) Uani 1 1 d . . .
N1 N -0.19375(7) 0.33202(4) 0.26697(5) 0.02104(18) Uani 1 1 d . . .
C1 C -0.46466(9) 0.39482(6) 0.24387(6) 0.0296(3) Uani 1 1 d . . .
H1 H -0.5302 0.4085 0.2189 0.036 Uiso 1 1 calc R . .
B1 B -0.29536(10) 0.35789(5) 0.27188(6) 0.0204(2) Uani 1 1 d . . .
Si2 Si -0.17392(2) 0.257015(14) 0.288944(16) 0.02510(8) Uani 1 1 d . . .
N2 N -0.01203(7) 0.36056(4) 0.21916(5) 0.02044(18) Uani 1 1 d . . .
C2 C -0.43941(9) 0.38904(6) 0.30856(6) 0.0299(3) Uani 1 1 d . . .
H2 H -0.4841 0.3983 0.3365 0.036 Uiso 1 1 calc R . .
B2 B 0.10019(10) 0.37777(6) 0.24095(6) 0.0203(2) Uani 1 1 d . . .
Si3 Si -0.05385(2) 0.340128(14) 0.136192(15) 0.02353(8) Uani 1 1 d . . .
N3 N -0.37996(7) 0.37763(5) 0.21869(5) 0.0232(2) Uani 1 1 d . . .
C3 C -0.39019(9) 0.38822(5) 0.15045(6) 0.0238(2) Uani 1 1 d . . .
N4 N -0.33711(7) 0.36735(5) 0.32874(5) 0.0235(2) Uani 1 1 d . . .
C4 C -0.44229(9) 0.34687(6) 0.10504(6) 0.0269(2) Uani 1 1 d . . .
N5 N 0.15657(7) 0.42662(4) 0.22100(5) 0.02220(19) Uani 1 1 d . . .
C5 C -0.45598(11) 0.35969(7) 0.03895(6) 0.0336(3) Uani 1 1 d . . .
H5 H -0.4891 0.3317 0.0075 0.040 Uiso 1 1 calc R . .
N6 N 0.18192(7) 0.34526(5) 0.28545(5) 0.0236(2) Uani 1 1 d . . .
C6 C -0.42216(11) 0.41229(7) 0.01884(7) 0.0372(3) Uani 1 1 d . . .
H6 H -0.4312 0.4200 -0.0262 0.045 Uiso 1 1 calc R . .
C7 C -0.37518(11) 0.45375(7) 0.06414(7) 0.0345(3) Uani 1 1 d . . .
H7 H -0.3539 0.4902 0.0497 0.041 Uiso 1 1 calc R . .
C8 C -0.35851(9) 0.44293(6) 0.13074(6) 0.0283(2) Uani 1 1 d . . .
C9 C -0.49034(10) 0.29134(6) 0.12453(6) 0.0304(3) Uani 1 1 d . . .
H9 H -0.4637 0.2860 0.1724 0.036 Uiso 1 1 calc R . .
C10 C -0.46154(12) 0.23683(7) 0.09070(8) 0.0393(3) Uani 1 1 d . . .
H10A H -0.4961 0.2384 0.0444 0.059 Uiso 1 1 calc R . .
H10B H -0.4847 0.2017 0.1100 0.059 Uiso 1 1 calc R . .
H10C H -0.3853 0.2354 0.0960 0.059 Uiso 1 1 calc R . .
C11 C -0.61024(11) 0.29788(7) 0.10996(8) 0.0411(3) Uani 1 1 d . . .
H11A H -0.6285 0.3295 0.1366 0.062 Uiso 1 1 calc R . .
H11B H -0.6414 0.2610 0.1201 0.062 Uiso 1 1 calc R . .
H11C H -0.6373 0.3073 0.0639 0.062 Uiso 1 1 calc R . .
C12 C -0.31516(11) 0.49170(6) 0.17859(7) 0.0362(3) Uani 1 1 d . . .
H12 H -0.2883 0.4730 0.2220 0.043 Uiso 1 1 calc R . .
C13 C -0.22534(17) 0.52516(10) 0.16269(13) 0.0710(6) Uani 1 1 d . . .
H13A H -0.1675 0.4981 0.1622 0.106 Uiso 1 1 calc R . .
H13B H -0.2014 0.5555 0.1956 0.106 Uiso 1 1 calc R . .
H13C H -0.2488 0.5436 0.1199 0.106 Uiso 1 1 calc R . .
C14 C -0.40215(16) 0.53410(9) 0.18485(12) 0.0647(6) Uani 1 1 d . . .
H14A H -0.3734 0.5643 0.2171 0.097 Uiso 1 1 calc R . .
H14B H -0.4577 0.5125 0.1987 0.097 Uiso 1 1 calc R . .
H14C H -0.4312 0.5528 0.1428 0.097 Uiso 1 1 calc R . .
C15 C -0.29148(9) 0.36558(6) 0.39750(6) 0.0249(2) Uani 1 1 d . . .
C16 C -0.32215(10) 0.32164(6) 0.43540(6) 0.0290(3) Uani 1 1 d . . .
C17 C -0.27669(11) 0.32107(7) 0.50203(6) 0.0354(3) Uani 1 1 d . . .
H17 H -0.2959 0.2913 0.5284 0.043 Uiso 1 1 calc R . .
C18 C -0.20430(12) 0.36308(7) 0.53009(7) 0.0391(3) Uani 1 1 d . . .
H18 H -0.1717 0.3611 0.5751 0.047 Uiso 1 1 calc R . .
C19 C -0.17931(11) 0.40806(7) 0.49259(7) 0.0371(3) Uani 1 1 d . . .
H19 H -0.1310 0.4375 0.5126 0.044 Uiso 1 1 calc R . .
C20 C -0.22364(10) 0.41110(6) 0.42594(6) 0.0293(3) Uani 1 1 d . . .
C21 C -0.40685(11) 0.27708(7) 0.40739(7) 0.0365(3) Uani 1 1 d . . .
H21 H -0.4238 0.2807 0.3590 0.044 Uiso 1 1 calc R . .
C22 C -0.37131(15) 0.21393(7) 0.42524(9) 0.0489(4) Uani 1 1 d . . .
H22A H -0.3070 0.2059 0.4108 0.073 Uiso 1 1 calc R . .
H22B H -0.4265 0.1867 0.4039 0.073 Uiso 1 1 calc R . .
H22C H -0.3576 0.2089 0.4724 0.073 Uiso 1 1 calc R . .
C23 C -0.50664(12) 0.29074(9) 0.43041(8) 0.0495(4) Uani 1 1 d . . .
H23A H -0.4921 0.2868 0.4777 0.074 Uiso 1 1 calc R . .
H23B H -0.5622 0.2632 0.4102 0.074 Uiso 1 1 calc R . .
H23C H -0.5294 0.3310 0.4180 0.074 Uiso 1 1 calc R . .
C24 C -0.20835(13) 0.46510(6) 0.38737(7) 0.0380(3) Uani 1 1 d . . .
H24 H -0.2135 0.4522 0.3416 0.046 Uiso 1 1 calc R . .
C25 C -0.29747(19) 0.50877(8) 0.38602(10) 0.0605(5) Uani 1 1 d . . .
H25A H -0.3649 0.4898 0.3673 0.091 Uiso 1 1 calc R . .
H25B H -0.2888 0.5428 0.3595 0.091 Uiso 1 1 calc R . .
H25C H -0.2958 0.5216 0.4304 0.091 Uiso 1 1 calc R . .
C26 C -0.10363(18) 0.49536(9) 0.41052(11) 0.0625(5) Uani 1 1 d . . .
H26A H -0.0944 0.5069 0.4561 0.094 Uiso 1 1 calc R . .
H26B H -0.1014 0.5304 0.3840 0.094 Uiso 1 1 calc R . .
H26C H -0.0472 0.4685 0.4065 0.094 Uiso 1 1 calc R . .
C27 C -0.07360(12) 0.21858(6) 0.25413(8) 0.0387(3) Uani 1 1 d . . .
H27A H -0.1068 0.2038 0.2107 0.058 Uiso 1 1 calc R . .
H27B H -0.0439 0.1857 0.2823 0.058 Uiso 1 1 calc R . .
H27C H -0.0176 0.2461 0.2512 0.058 Uiso 1 1 calc R . .
C28 C -0.12109(11) 0.24930(6) 0.37849(7) 0.0341(3) Uani 1 1 d . . .
H28A H -0.0476 0.2620 0.3901 0.051 Uiso 1 1 calc R . .
H28B H -0.1257 0.2082 0.3910 0.051 Uiso 1 1 calc R . .
H28C H -0.1623 0.2737 0.4013 0.051 Uiso 1 1 calc R . .
C29 C -0.30051(11) 0.21646(6) 0.26271(8) 0.0370(3) Uani 1 1 d . . .
H29A H -0.3548 0.2365 0.2794 0.055 Uiso 1 1 calc R . .
H29B H -0.2917 0.1763 0.2797 0.055 Uiso 1 1 calc R . .
H29C H -0.3215 0.2153 0.2152 0.055 Uiso 1 1 calc R . .
C30 C 0.26387(9) 0.42001(6) 0.24980(6) 0.0275(2) Uani 1 1 d . . .
H30 H 0.3178 0.4455 0.2433 0.033 Uiso 1 1 calc R . .
C31 C 0.27873(9) 0.37242(6) 0.28768(6) 0.0287(3) Uani 1 1 d . . .
H31 H 0.3447 0.3590 0.3124 0.034 Uiso 1 1 calc R . .
C32 C 0.12577(8) 0.47887(5) 0.18321(6) 0.0230(2) Uani 1 1 d . . .
C33 C 0.07648(9) 0.52530(5) 0.20883(6) 0.0271(2) Uani 1 1 d . . .
C34 C 0.04461(11) 0.57384(6) 0.16893(7) 0.0334(3) Uani 1 1 d . . .
H34 H 0.0073 0.6045 0.1839 0.040 Uiso 1 1 calc R . .
C35 C 0.06586(11) 0.57853(6) 0.10818(7) 0.0358(3) Uani 1 1 d . . .
H35 H 0.0421 0.6117 0.0817 0.043 Uiso 1 1 calc R . .
C36 C 0.12140(11) 0.53499(6) 0.08631(6) 0.0319(3) Uani 1 1 d . . .
H36 H 0.1386 0.5393 0.0455 0.038 Uiso 1 1 calc R . .
C37 C 0.15288(9) 0.48449(5) 0.12315(6) 0.0246(2) Uani 1 1 d . . .
C38 C 0.06329(12) 0.52550(6) 0.27850(7) 0.0345(3) Uani 1 1 d . . .
H38 H 0.0202 0.4906 0.2843 0.041 Uiso 1 1 calc R . .
C39 C 0.00813(15) 0.58087(8) 0.29517(9) 0.0509(4) Uani 1 1 d . . .
H39A H 0.0035 0.5791 0.3406 0.076 Uiso 1 1 calc R . .
H39B H -0.0626 0.5832 0.2669 0.076 Uiso 1 1 calc R . .
H39C H 0.0483 0.6157 0.2886 0.076 Uiso 1 1 calc R . .
C40 C 0.16809(15) 0.52186(8) 0.32849(8) 0.0480(4) Uani 1 1 d . . .
H40A H 0.2044 0.4857 0.3217 0.072 Uiso 1 1 calc R . .
H40B H 0.1557 0.5218 0.3723 0.072 Uiso 1 1 calc R . .
H40C H 0.2115 0.5558 0.3236 0.072 Uiso 1 1 calc R . .
C41 C 0.21947(10) 0.44032(6) 0.09741(6) 0.0282(2) Uani 1 1 d . . .
H41 H 0.2296 0.4052 0.1264 0.034 Uiso 1 1 calc R . .
C42 C 0.16922(13) 0.42022(7) 0.02820(7) 0.0391(3) Uani 1 1 d . . .
H42A H 0.1003 0.4030 0.0268 0.059 Uiso 1 1 calc R . .
H42B H 0.2142 0.3908 0.0147 0.059 Uiso 1 1 calc R . .
H42C H 0.1610 0.4540 -0.0012 0.059 Uiso 1 1 calc R . .
C43 C 0.32771(11) 0.46730(7) 0.09952(8) 0.0382(3) Uani 1 1 d . . .
H43A H 0.3197 0.5004 0.0692 0.057 Uiso 1 1 calc R . .
H43B H 0.3733 0.4376 0.0871 0.057 Uiso 1 1 calc R . .
H43C H 0.3591 0.4811 0.1436 0.057 Uiso 1 1 calc R . .
C44 C 0.18280(9) 0.29570(5) 0.32769(6) 0.0246(2) Uani 1 1 d . . .
C45 C 0.16479(9) 0.30477(6) 0.38962(6) 0.0262(2) Uani 1 1 d . . .
C46 C 0.17173(11) 0.25657(6) 0.43104(7) 0.0331(3) Uani 1 1 d . . .
H46 H 0.1584 0.2617 0.4728 0.040 Uiso 1 1 calc R . .
C47 C 0.19758(12) 0.20145(6) 0.41244(7) 0.0380(3) Uani 1 1 d . . .
H47 H 0.2003 0.1690 0.4409 0.046 Uiso 1 1 calc R . .
C48 C 0.21941(12) 0.19382(6) 0.35252(7) 0.0381(3) Uani 1 1 d . . .
H48 H 0.2387 0.1561 0.3403 0.046 Uiso 1 1 calc R . .
C49 C 0.21358(11) 0.24084(6) 0.30925(7) 0.0314(3) Uani 1 1 d . . .
C50 C 0.14811(11) 0.36590(6) 0.41435(6) 0.0325(3) Uani 1 1 d . . .
H50 H 0.1136 0.3905 0.3762 0.039 Uiso 1 1 calc R . .
C51 C 0.07896(16) 0.36697(8) 0.46284(10) 0.0523(4) Uani 1 1 d . . .
H51A H 0.0111 0.3489 0.4432 0.079 Uiso 1 1 calc R . .
H51B H 0.0680 0.4077 0.4746 0.079 Uiso 1 1 calc R . .
H51C H 0.1133 0.3451 0.5019 0.079 Uiso 1 1 calc R . .
C52 C 0.25421(14) 0.39379(8) 0.44564(9) 0.0503(4) Uani 1 1 d . . .
H52A H 0.2895 0.3704 0.4833 0.075 Uiso 1 1 calc R . .
H52B H 0.2432 0.4338 0.4597 0.075 Uiso 1 1 calc R . .
H52C H 0.2978 0.3950 0.4140 0.075 Uiso 1 1 calc R . .
C53 C 0.24907(13) 0.23178(7) 0.24663(7) 0.0414(3) Uani 1 1 d . . .
H53 H 0.2255 0.2664 0.2179 0.050 Uiso 1 1 calc R . .
C54 C 0.20160(19) 0.17701(8) 0.21038(9) 0.0601(5) Uani 1 1 d . . .
H54A H 0.2301 0.1421 0.2355 0.090 Uiso 1 1 calc R . .
H54B H 0.2189 0.1757 0.1679 0.090 Uiso 1 1 calc R . .
H54C H 0.1252 0.1779 0.2044 0.090 Uiso 1 1 calc R . .
C55 C 0.36980(15) 0.22938(9) 0.26174(9) 0.0526(4) Uani 1 1 d . . .
H55A H 0.3986 0.2675 0.2784 0.079 Uiso 1 1 calc R . .
H55B H 0.3923 0.2200 0.2220 0.079 Uiso 1 1 calc R . .
H55C H 0.3953 0.1991 0.2944 0.079 Uiso 1 1 calc R . .
C56 C -0.17454(11) 0.29366(7) 0.11555(7) 0.0356(3) Uani 1 1 d . . .
H56A H -0.1569 0.2534 0.1305 0.053 Uiso 1 1 calc R . .
H56B H -0.2028 0.2937 0.0684 0.053 Uiso 1 1 calc R . .
H56C H -0.2271 0.3095 0.1370 0.053 Uiso 1 1 calc R . .
C57 C 0.05374(11) 0.29948(7) 0.11101(7) 0.0348(3) Uani 1 1 d . . .
H57A H 0.1185 0.3226 0.1223 0.052 Uiso 1 1 calc R . .
H57B H 0.0342 0.2929 0.0640 0.052 Uiso 1 1 calc R . .
H57C H 0.0650 0.2616 0.1336 0.052 Uiso 1 1 calc R . .
C58 C -0.08998(11) 0.40582(6) 0.08335(7) 0.0347(3) Uani 1 1 d . . .
H58A H -0.1557 0.4224 0.0898 0.052 Uiso 1 1 calc R . .
H58B H -0.0991 0.3944 0.0378 0.052 Uiso 1 1 calc R . .
H58C H -0.0341 0.4352 0.0947 0.052 Uiso 1 1 calc R . .


_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 N2 1.7432(10) . ?
Si1 N1 1.7495(10) . ?
N1 B1 1.4838(15) . ?
N1 Si2 1.7745(10) . ?
C1 C2 1.3389(18) . ?
C1 N3 1.3979(15) . ?
B1 N3 1.4535(15) . ?
B1 N4 1.4535(15) . ?
Si2 C29 1.8665(14) . ?
Si2 C28 1.8686(14) . ?
Si2 C27 1.8720(14) . ?
N2 B2 1.4875(15) . ?
N2 Si3 1.7760(10) . ?
C2 N4 1.3989(15) . ?
B2 N6 1.4524(15) . ?
B2 N5 1.4537(15) . ?
Si3 C58 1.8627(14) . ?
Si3 C56 1.8687(14) . ?
Si3 C57 1.8688(14) . ?
N3 C3 1.4412(15) . ?
C3 C4 1.4037(17) . ?
C3 C8 1.4087(18) . ?
N4 C15 1.4392(15) . ?
C4 C5 1.4005(18) . ?
C4 C9 1.5141(18) . ?
N5 C30 1.4035(15) . ?
N5 C32 1.4386(15) . ?
C5 C6 1.380(2) . ?
N6 C31 1.4036(15) . ?
N6 C44 1.4398(15) . ?
C6 C7 1.384(2) . ?
C7 C8 1.3985(18) . ?
C8 C12 1.5214(19) . ?
C9 C10 1.5261(19) . ?
C9 C11 1.5368(19) . ?
C12 C13 1.507(2) . ?
C12 C14 1.525(2) . ?
C15 C16 1.4011(18) . ?
C15 C20 1.4063(18) . ?
C16 C17 1.3972(18) . ?
C16 C21 1.5186(19) . ?
C17 C18 1.380(2) . ?
C18 C19 1.384(2) . ?
C19 C20 1.3966(19) . ?
C20 C24 1.5169(19) . ?
C21 C22 1.532(2) . ?
C21 C23 1.534(2) . ?
C24 C26 1.511(2) . ?
C24 C25 1.531(3) . ?
C30 C31 1.3359(18) . ?
C32 C37 1.4065(17) . ?
C32 C33 1.4141(17) . ?
C33 C34 1.3952(19) . ?
C33 C38 1.5272(18) . ?
C34 C35 1.385(2) . ?
C35 C36 1.375(2) . ?
C36 C37 1.3973(17) . ?
C37 C41 1.5168(17) . ?
C38 C40 1.526(2) . ?
C38 C39 1.537(2) . ?
C41 C42 1.5293(19) . ?
C41 C43 1.5383(18) . ?
C44 C49 1.3978(18) . ?
C44 C45 1.4034(17) . ?
C45 C46 1.3957(18) . ?
C45 C50 1.5224(18) . ?
C46 C47 1.383(2) . ?
C47 C48 1.378(2) . ?
C48 C49 1.4007(19) . ?
C49 C53 1.5216(19) . ?
C50 C51 1.524(2) . ?
C50 C52 1.531(2) . ?
C53 C54 1.520(3) . ?
C53 C55 1.541(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 N1 110.94(5) . . ?
B1 N1 Si1 114.91(7) . . ?
B1 N1 Si2 116.27(7) . . ?
Si1 N1 Si2 124.59(6) . . ?
C2 C1 N3 109.72(10) . . ?
N3 B1 N4 103.24(9) . . ?
N3 B1 N1 127.03(10) . . ?
N4 B1 N1 129.69(10) . . ?
N1 Si2 C29 109.51(6) . . ?
N1 Si2 C28 110.70(6) . . ?
C29 Si2 C28 110.23(7) . . ?
N1 Si2 C27 114.85(6) . . ?
C29 Si2 C27 108.06(7) . . ?
C28 Si2 C27 103.31(7) . . ?
B2 N2 Si1 115.81(8) . . ?
B2 N2 Si3 115.31(7) . . ?
Si1 N2 Si3 126.01(5) . . ?
C1 C2 N4 109.56(11) . . ?
N6 B2 N5 103.37(9) . . ?
N6 B2 N2 126.25(10) . . ?
N5 B2 N2 130.24(10) . . ?
N2 Si3 C58 111.09(6) . . ?
N2 Si3 C56 115.23(5) . . ?
C58 Si3 C56 103.53(7) . . ?
N2 Si3 C57 109.62(5) . . ?
C58 Si3 C57 109.17(7) . . ?
C56 Si3 C57 107.92(7) . . ?
C1 N3 C3 116.29(10) . . ?
C1 N3 B1 108.69(9) . . ?
C3 N3 B1 134.66(10) . . ?
C4 C3 C8 121.37(11) . . ?
C4 C3 N3 119.37(11) . . ?
C8 C3 N3 118.83(11) . . ?
C2 N4 C15 117.29(10) . . ?
C2 N4 B1 108.75(10) . . ?
C15 N4 B1 133.46(10) . . ?
C5 C4 C3 118.18(12) . . ?
C5 C4 C9 118.97(12) . . ?
C3 C4 C9 122.71(11) . . ?
C30 N5 C32 116.84(9) . . ?
C30 N5 B2 108.56(10) . . ?
C32 N5 B2 134.48(9) . . ?
C6 C5 C4 121.05(13) . . ?
C31 N6 C44 116.81(10) . . ?
C31 N6 B2 108.66(10) . . ?
C44 N6 B2 134.44(10) . . ?
C5 C6 C7 120.11(12) . . ?
C6 C7 C8 121.17(13) . . ?
C7 C8 C3 117.98(12) . . ?
C7 C8 C12 119.25(12) . . ?
C3 C8 C12 122.60(11) . . ?
C4 C9 C10 112.74(11) . . ?
C4 C9 C11 109.67(11) . . ?
C10 C9 C11 109.88(12) . . ?
C13 C12 C8 114.15(14) . . ?
C13 C12 C14 109.87(16) . . ?
C8 C12 C14 110.59(12) . . ?
C16 C15 C20 121.33(11) . . ?
C16 C15 N4 119.59(11) . . ?
C20 C15 N4 118.85(11) . . ?
C17 C16 C15 118.33(12) . . ?
C17 C16 C21 119.12(12) . . ?
C15 C16 C21 122.46(11) . . ?
C18 C17 C16 120.97(13) . . ?
C17 C18 C19 119.93(13) . . ?
C18 C19 C20 121.30(13) . . ?
C19 C20 C15 117.82(12) . . ?
C19 C20 C24 120.60(12) . . ?
C15 C20 C24 121.24(12) . . ?
C16 C21 C22 112.32(12) . . ?
C16 C21 C23 109.91(13) . . ?
C22 C21 C23 110.18(13) . . ?
C26 C24 C20 114.92(14) . . ?
C26 C24 C25 109.94(15) . . ?
C20 C24 C25 109.84(13) . . ?
C31 C30 N5 109.70(10) . . ?
C30 C31 N6 109.62(10) . . ?
C37 C32 C33 121.08(11) . . ?
C37 C32 N5 118.79(10) . . ?
C33 C32 N5 119.94(11) . . ?
C34 C33 C32 117.33(12) . . ?
C34 C33 C38 119.84(12) . . ?
C32 C33 C38 122.73(11) . . ?
C35 C34 C33 121.83(12) . . ?
C36 C35 C34 119.84(12) . . ?
C35 C36 C37 121.06(12) . . ?
C36 C37 C32 118.45(11) . . ?
C36 C37 C41 117.69(11) . . ?
C32 C37 C41 123.78(11) . . ?
C40 C38 C33 112.43(12) . . ?
C40 C38 C39 106.30(13) . . ?
C33 C38 C39 113.10(13) . . ?
C37 C41 C42 112.95(11) . . ?
C37 C41 C43 109.31(11) . . ?
C42 C41 C43 109.45(11) . . ?
C49 C44 C45 121.15(11) . . ?
C49 C44 N6 119.21(11) . . ?
C45 C44 N6 119.21(11) . . ?
C46 C45 C44 118.18(12) . . ?
C46 C45 C50 119.79(12) . . ?
C44 C45 C50 121.79(11) . . ?
C47 C46 C45 121.30(13) . . ?
C48 C47 C46 119.75(12) . . ?
C47 C48 C49 121.08(13) . . ?
C44 C49 C48 118.40(12) . . ?
C44 C49 C53 122.26(12) . . ?
C48 C49 C53 119.15(12) . . ?
C45 C50 C51 113.83(12) . . ?
C45 C50 C52 109.81(12) . . ?
C51 C50 C52 109.07(13) . . ?
C54 C53 C49 112.27(15) . . ?
C54 C53 C55 110.74(15) . . ?
C49 C53 C55 109.60(13) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        76.70
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.041
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 419 33 ' '
2 0.160 0.882 0.559 23 1 ' '
3 0.500 0.500 0.500 419 33 ' '
4 0.340 0.382 0.940 23 1 ' '
5 0.660 0.618 0.059 23 1 ' '
6 0.839 0.118 0.440 23 1 ' '
_platon_squeeze_details          END
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1429706'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H90 B2 N6 Si2 Sn'
_chemical_formula_weight         1067.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.444(5)
_cell_length_b                   12.059(2)
_cell_length_c                   18.181(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.06(3)
_cell_angle_gamma                90.00
_cell_volume                     5740(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red-orange'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71080
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23997
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6469
_reflns_number_gt                6031
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0462P)²+8.9792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6469
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.5000 0.670879(13) 0.7500 0.02270(7) Uani 1 2 d S . .
Si1 Si 0.447284(17) 0.47210(4) 0.64132(2) 0.01662(10) Uani 1 1 d . . .
N1 N 0.43659(5) 0.56331(12) 0.71120(8) 0.0165(3) Uani 1 1 d . . .
C1 C 0.33070(6) 0.40556(14) 0.71879(9) 0.0177(3) Uani 1 1 d . . .
B1 B 0.38876(7) 0.58671(15) 0.73796(10) 0.0156(3) Uani 1 1 d . . .
N2 N 0.37533(5) 0.68975(12) 0.77325(8) 0.0178(3) Uani 1 1 d . . .
C2 C 0.34461(6) 0.31715(14) 0.76821(10) 0.0196(3) Uani 1 1 d . . .
N3 N 0.34366(5) 0.51692(12) 0.74202(8) 0.0175(3) Uani 1 1 d . . .
C3 C 0.33400(7) 0.20875(14) 0.74337(10) 0.0212(3) Uani 1 1 d . . .
H3 H 0.3437 0.1481 0.7756 0.025 Uiso 1 1 calc R . .
C4 C 0.30941(7) 0.18907(15) 0.67226(11) 0.0235(4) Uani 1 1 d . . .
H4 H 0.3043 0.1150 0.6550 0.028 Uiso 1 1 calc R . .
C5 C 0.29217(7) 0.27653(15) 0.62620(10) 0.0226(3) Uani 1 1 d . . .
H5 H 0.2736 0.2618 0.5786 0.027 Uiso 1 1 calc R . .
C6 C 0.30173(6) 0.38664(14) 0.64892(10) 0.0194(3) Uani 1 1 d . . .
C7 C 0.36685(7) 0.33866(15) 0.84880(10) 0.0216(3) Uani 1 1 d . . .
H7 H 0.3815 0.4153 0.8522 0.026 Uiso 1 1 calc R . .
C8 C 0.32342(8) 0.33404(17) 0.89678(11) 0.0288(4) Uani 1 1 d . . .
H8A H 0.2981 0.3914 0.8803 0.043 Uiso 1 1 calc R . .
H8B H 0.3374 0.3469 0.9489 0.043 Uiso 1 1 calc R . .
H8C H 0.3071 0.2609 0.8917 0.043 Uiso 1 1 calc R . .
C9 C 0.40925(7) 0.25757(17) 0.87851(11) 0.0273(4) Uani 1 1 d . . .
H9A H 0.3951 0.1825 0.8792 0.041 Uiso 1 1 calc R . .
H9B H 0.4238 0.2791 0.9291 0.041 Uiso 1 1 calc R . .
H9C H 0.4361 0.2591 0.8464 0.041 Uiso 1 1 calc R . .
C10 C 0.27697(7) 0.48113(15) 0.60074(11) 0.0244(4) Uani 1 1 d . . .
H10 H 0.3004 0.5465 0.6072 0.029 Uiso 1 1 calc R . .
C11 C 0.26640(8) 0.45343(18) 0.51763(11) 0.0308(4) Uani 1 1 d . . .
H11A H 0.2974 0.4232 0.5014 0.046 Uiso 1 1 calc R . .
H11B H 0.2561 0.5209 0.4894 0.046 Uiso 1 1 calc R . .
H11C H 0.2389 0.3985 0.5090 0.046 Uiso 1 1 calc R . .
C12 C 0.22615(8) 0.51452(19) 0.62673(13) 0.0351(5) Uani 1 1 d . . .
H12A H 0.2047 0.4486 0.6285 0.053 Uiso 1 1 calc R . .
H12B H 0.2085 0.5685 0.5919 0.053 Uiso 1 1 calc R . .
H12C H 0.2330 0.5477 0.6763 0.053 Uiso 1 1 calc R . .
C13 C 0.39832(6) 0.79697(14) 0.77722(9) 0.0176(3) Uani 1 1 d . . .
C14 C 0.39697(7) 0.86019(15) 0.71143(10) 0.0208(3) Uani 1 1 d . . .
C15 C 0.41948(7) 0.96463(16) 0.71700(11) 0.0267(4) Uani 1 1 d . . .
H15 H 0.4198 1.0078 0.6734 0.032 Uiso 1 1 calc R . .
C16 C 0.44146(8) 1.00717(16) 0.78499(12) 0.0308(4) Uani 1 1 d . . .
H16 H 0.4568 1.0786 0.7874 0.037 Uiso 1 1 calc R . .
C17 C 0.44105(8) 0.94603(17) 0.84895(11) 0.0289(4) Uani 1 1 d . . .
H17 H 0.4554 0.9767 0.8953 0.035 Uiso 1 1 calc R . .
C18 C 0.41986(7) 0.83960(15) 0.84677(10) 0.0220(3) Uani 1 1 d . . .
C19 C 0.42174(7) 0.77334(16) 0.91824(10) 0.0247(4) Uani 1 1 d . . .
H19 H 0.4132 0.6946 0.9045 0.030 Uiso 1 1 calc R . .
C20 C 0.38249(9) 0.8151(2) 0.96645(12) 0.0359(5) Uani 1 1 d . . .
H20A H 0.3885 0.8939 0.9776 0.054 Uiso 1 1 calc R . .
H20B H 0.3859 0.7728 1.0129 0.054 Uiso 1 1 calc R . .
H20C H 0.3480 0.8053 0.9396 0.054 Uiso 1 1 calc R . .
C21 C 0.47531(8) 0.7751(2) 0.96372(12) 0.0348(5) Uani 1 1 d . . .
H21A H 0.5007 0.7553 0.9316 0.052 Uiso 1 1 calc R . .
H21B H 0.4768 0.7215 1.0045 0.052 Uiso 1 1 calc R . .
H21C H 0.4826 0.8495 0.9841 0.052 Uiso 1 1 calc R . .
C22 C 0.37163(8) 0.81520(15) 0.63712(10) 0.0253(4) Uani 1 1 d . . .
H22 H 0.3827 0.7364 0.6331 0.030 Uiso 1 1 calc R . .
C23 C 0.31314(8) 0.81647(19) 0.63271(13) 0.0351(5) Uani 1 1 d . . .
H23A H 0.3029 0.7689 0.6718 0.053 Uiso 1 1 calc R . .
H23B H 0.2977 0.7889 0.5840 0.053 Uiso 1 1 calc R . .
H23C H 0.3015 0.8925 0.6395 0.053 Uiso 1 1 calc R . .
C24 C 0.38639(10) 0.8785(2) 0.57031(11) 0.0373(5) Uani 1 1 d . . .
H24A H 0.3722 0.9537 0.5695 0.056 Uiso 1 1 calc R . .
H24B H 0.3727 0.8398 0.5244 0.056 Uiso 1 1 calc R . .
H24C H 0.4237 0.8827 0.5742 0.056 Uiso 1 1 calc R . .
C25 C 0.30953(7) 0.57543(15) 0.78043(10) 0.0224(3) Uani 1 1 d . . .
H25 H 0.2795(10) 0.539(2) 0.7910(13) 0.029(6) Uiso 1 1 d . . .
C26 C 0.32799(7) 0.67649(15) 0.79871(10) 0.0227(3) Uani 1 1 d . . .
H26 H 0.3113(9) 0.736(2) 0.8209(13) 0.027(6) Uiso 1 1 d . . .
C27 C 0.51331(7) 0.49531(16) 0.61854(11) 0.0245(4) Uani 1 1 d . . .
H27A H 0.5191 0.5750 0.6129 0.037 Uiso 1 1 calc R . .
H27B H 0.5171 0.4572 0.5720 0.037 Uiso 1 1 calc R . .
H27C H 0.5383 0.4659 0.6587 0.037 Uiso 1 1 calc R . .
C28 C 0.44314(7) 0.32162(14) 0.66505(10) 0.0234(3) Uani 1 1 d . . .
H28A H 0.4574 0.3101 0.7172 0.035 Uiso 1 1 calc R . .
H28B H 0.4625 0.2779 0.6332 0.035 Uiso 1 1 calc R . .
H28C H 0.4073 0.2981 0.6572 0.035 Uiso 1 1 calc R . .
C29 C 0.40438(8) 0.5030(2) 0.55323(11) 0.0308(4) Uani 1 1 d . . .
H29A H 0.3687 0.4976 0.5618 0.046 Uiso 1 1 calc R . .
H29B H 0.4107 0.4495 0.5150 0.046 Uiso 1 1 calc R . .
H29C H 0.4112 0.5782 0.5366 0.046 Uiso 1 1 calc R . .


_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
Sn1 N1 2.1587(14) 2_656 ?
Sn1 N1 2.1587(14) . ?
Si1 N1 1.7333(15) . ?
Si1 C29 1.866(2) . ?
Si1 C27 1.8710(19) . ?
Si1 C28 1.8720(18) . ?
N1 B1 1.445(2) . ?
C1 C6 1.407(2) . ?
C1 C2 1.410(2) . ?
C1 N3 1.435(2) . ?
B1 N2 1.465(2) . ?
B1 N3 1.470(2) . ?
N2 C26 1.404(2) . ?
N2 C13 1.426(2) . ?
C2 C3 1.399(2) . ?
C2 C7 1.523(2) . ?
N3 C25 1.406(2) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(2) . ?
C5 H5 0.9500 . ?
C6 C10 1.528(2) . ?
C7 C9 1.528(3) . ?
C7 C8 1.538(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.534(3) . ?
C10 C12 1.539(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.409(2) . ?
C13 C14 1.415(2) . ?
C14 C15 1.391(3) . ?
C14 C22 1.521(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.520(3) . ?
C19 C20 1.534(3) . ?
C19 C21 1.537(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.531(3) . ?
C22 C23 1.538(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.337(3) . ?
C25 H25 0.95(3) . ?
C26 H26 0.96(2) . ?
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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N1 106.13(8) 2_656 . ?
N1 Si1 C29 111.12(9) . . ?
N1 Si1 C27 108.69(8) . . ?
C29 Si1 C27 104.72(9) . . ?
N1 Si1 C28 115.17(8) . . ?
C29 Si1 C28 110.07(10) . . ?
C27 Si1 C28 106.42(9) . . ?
B1 N1 Si1 127.66(12) . . ?
B1 N1 Sn1 116.68(11) . . ?
Si1 N1 Sn1 114.95(7) . . ?
C6 C1 C2 120.88(16) . . ?
C6 C1 N3 119.67(15) . . ?
C2 C1 N3 119.34(15) . . ?
N1 B1 N2 126.18(15) . . ?
N1 B1 N3 131.27(15) . . ?
N2 B1 N3 102.45(13) . . ?
C26 N2 C13 118.70(14) . . ?
C26 N2 B1 109.27(14) . . ?
C13 N2 B1 131.56(14) . . ?
C3 C2 C1 118.59(16) . . ?
C3 C2 C7 120.19(16) . . ?
C1 C2 C7 121.04(15) . . ?
C25 N3 C1 118.18(14) . . ?
C25 N3 B1 108.64(14) . . ?
C1 N3 B1 133.09(14) . . ?
C4 C3 C2 120.58(17) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.43(17) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.84(17) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.17(16) . . ?
C5 C6 C10 119.47(16) . . ?
C1 C6 C10 122.15(15) . . ?
C2 C7 C9 113.36(15) . . ?
C2 C7 C8 108.74(15) . . ?
C9 C7 C8 110.22(16) . . ?
C2 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 113.98(16) . . ?
C6 C10 C12 109.97(16) . . ?
C11 C10 C12 108.24(16) . . ?
C6 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.42(16) . . ?
C18 C13 N2 119.47(15) . . ?
C14 C13 N2 119.06(15) . . ?
C15 C14 C13 117.82(17) . . ?
C15 C14 C22 121.22(17) . . ?
C13 C14 C22 120.96(16) . . ?
C16 C15 C14 121.40(18) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120.11(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.17(18) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 118.04(17) . . ?
C17 C18 C19 119.55(17) . . ?
C13 C18 C19 122.40(16) . . ?
C18 C19 C20 111.84(16) . . ?
C18 C19 C21 111.71(17) . . ?
C20 C19 C21 109.53(17) . . ?
C18 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 C24 113.41(17) . . ?
C14 C22 C23 110.94(16) . . ?
C24 C22 C23 108.66(17) . . ?
C14 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 110.08(15) . . ?
C26 C25 H25 131.3(15) . . ?
N3 C25 H25 118.5(15) . . ?
C25 C26 N2 109.46(15) . . ?
C25 C26 H26 127.8(14) . . ?
N2 C26 H26 122.4(14) . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1429707'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H90 B2 N6 Pb Si2'
_chemical_formula_weight         1156.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.6148(7)
_cell_length_b                   12.0185(4)
_cell_length_c                   18.1788(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8960(10)
_cell_angle_gamma                90.00
_cell_volume                     5759.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    3.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_process_details   'SCALE3 ABSPACK'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49975
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         26.64
_reflns_number_total             6035
_reflns_number_gt                4797
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0173P)²+10.2280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6035
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.5000 0.679007(17) 0.7500 0.02328(7) Uani 1 2 d S . .
Si1 Si 0.44653(3) 0.47233(8) 0.63995(5) 0.0176(2) Uani 1 1 d . . .
N1 N 0.43395(10) 0.5644(2) 0.70780(15) 0.0160(6) Uani 1 1 d . . .
C1 C 0.33011(13) 0.4053(3) 0.7183(2) 0.0188(8) Uani 1 1 d . . .
B1 B 0.38743(15) 0.5871(3) 0.7361(2) 0.0171(9) Uani 1 1 d . . .
N2 N 0.37490(10) 0.6894(2) 0.77314(15) 0.0171(6) Uani 1 1 d . . .
C2 C 0.34439(12) 0.3172(3) 0.76790(19) 0.0189(8) Uani 1 1 d . . .
N3 N 0.34294(10) 0.5173(2) 0.74176(16) 0.0182(7) Uani 1 1 d . . .
C3 C 0.33392(13) 0.2090(3) 0.7430(2) 0.0228(9) Uani 1 1 d . . .
H3 H 0.3440 0.1482 0.7751 0.027 Uiso 1 1 calc R . .
C4 C 0.30911(13) 0.1884(3) 0.6723(2) 0.0247(9) Uani 1 1 d . . .
H4 H 0.3036 0.1140 0.6555 0.030 Uiso 1 1 calc R . .
C5 C 0.29244(14) 0.2761(3) 0.6261(2) 0.0245(9) Uani 1 1 d . . .
H5 H 0.2743 0.2613 0.5784 0.029 Uiso 1 1 calc R . .
C6 C 0.30181(13) 0.3858(3) 0.6484(2) 0.0211(8) Uani 1 1 d . . .
C7 C 0.36725(13) 0.3382(3) 0.8476(2) 0.0231(9) Uani 1 1 d . . .
H7 H 0.3821 0.4148 0.8505 0.028 Uiso 1 1 calc R . .
C8 C 0.32458(14) 0.3355(3) 0.8968(2) 0.0301(9) Uani 1 1 d . . .
H8A H 0.2990 0.3919 0.8796 0.045 Uiso 1 1 calc R . .
H8B H 0.3388 0.3512 0.9484 0.045 Uiso 1 1 calc R . .
H8C H 0.3087 0.2617 0.8939 0.045 Uiso 1 1 calc R . .
C9 C 0.40898(14) 0.2573(3) 0.8771(2) 0.0304(10) Uani 1 1 d . . .
H9A H 0.3946 0.1825 0.8796 0.046 Uiso 1 1 calc R . .
H9B H 0.4243 0.2805 0.9268 0.046 Uiso 1 1 calc R . .
H9C H 0.4350 0.2565 0.8438 0.046 Uiso 1 1 calc R . .
C10 C 0.27784(13) 0.4800(3) 0.6002(2) 0.0251(9) Uani 1 1 d . . .
H10 H 0.3018 0.5446 0.6059 0.030 Uiso 1 1 calc R . .
C11 C 0.26679(15) 0.4519(3) 0.5175(2) 0.0353(10) Uani 1 1 d . . .
H11A H 0.2969 0.4180 0.5012 0.053 Uiso 1 1 calc R . .
H11B H 0.2581 0.5202 0.4890 0.053 Uiso 1 1 calc R . .
H11C H 0.2383 0.3996 0.5091 0.053 Uiso 1 1 calc R . .
C12 C 0.22805(15) 0.5173(3) 0.6260(2) 0.0384(11) Uani 1 1 d . . .
H12A H 0.2057 0.4528 0.6278 0.058 Uiso 1 1 calc R . .
H12B H 0.2114 0.5724 0.5911 0.058 Uiso 1 1 calc R . .
H12C H 0.2352 0.5505 0.6756 0.058 Uiso 1 1 calc R . .
C13 C 0.39791(12) 0.7972(3) 0.7760(2) 0.0184(8) Uani 1 1 d . . .
C14 C 0.39624(13) 0.8592(3) 0.7099(2) 0.0198(8) Uani 1 1 d . . .
C15 C 0.41921(14) 0.9631(3) 0.7143(2) 0.0279(9) Uani 1 1 d . . .
H15 H 0.4196 1.0055 0.6703 0.033 Uiso 1 1 calc R . .
C16 C 0.44148(15) 1.0063(3) 0.7812(2) 0.0332(10) Uani 1 1 d . . .
H16 H 0.4566 1.0781 0.7828 0.040 Uiso 1 1 calc R . .
C17 C 0.44194(14) 0.9462(3) 0.8453(2) 0.0294(10) Uani 1 1 d . . .
H17 H 0.4571 0.9772 0.8911 0.035 Uiso 1 1 calc R . .
C18 C 0.42054(13) 0.8400(3) 0.8444(2) 0.0212(8) Uani 1 1 d . . .
C19 C 0.42240(14) 0.7758(3) 0.9167(2) 0.0256(9) Uani 1 1 d . . .
H19 H 0.4136 0.6966 0.9040 0.031 Uiso 1 1 calc R . .
C20 C 0.38377(16) 0.8202(4) 0.9647(2) 0.0401(11) Uani 1 1 d . . .
H20A H 0.3912 0.8984 0.9771 0.060 Uiso 1 1 calc R . .
H20B H 0.3859 0.7764 1.0105 0.060 Uiso 1 1 calc R . .
H20C H 0.3495 0.8141 0.9373 0.060 Uiso 1 1 calc R . .
C21 C 0.47546(15) 0.7776(3) 0.9616(2) 0.0367(11) Uani 1 1 d . . .
H21A H 0.5007 0.7600 0.9289 0.055 Uiso 1 1 calc R . .
H21B H 0.4773 0.7223 1.0014 0.055 Uiso 1 1 calc R . .
H21C H 0.4823 0.8517 0.9831 0.055 Uiso 1 1 calc R . .
C22 C 0.36970(14) 0.8144(3) 0.6367(2) 0.0263(9) Uani 1 1 d . . .
H22 H 0.3800 0.7348 0.6326 0.032 Uiso 1 1 calc R . .
C23 C 0.31182(14) 0.8175(4) 0.6343(2) 0.0383(10) Uani 1 1 d . . .
H23A H 0.3021 0.7726 0.6751 0.058 Uiso 1 1 calc R . .
H23B H 0.2956 0.7874 0.5868 0.058 Uiso 1 1 calc R . .
H23C H 0.3008 0.8946 0.6396 0.058 Uiso 1 1 calc R . .
C24 C 0.38374(17) 0.8761(4) 0.5687(2) 0.0401(11) Uani 1 1 d . . .
H24A H 0.3691 0.9510 0.5668 0.060 Uiso 1 1 calc R . .
H24B H 0.3704 0.8353 0.5235 0.060 Uiso 1 1 calc R . .
H24C H 0.4207 0.8814 0.5722 0.060 Uiso 1 1 calc R . .
C25 C 0.30974(14) 0.5758(3) 0.7816(2) 0.0269(10) Uani 1 1 d . . .
H25 H 0.2807(13) 0.543(3) 0.7922(18) 0.020(10) Uiso 1 1 d . . .
C26 C 0.32801(13) 0.6762(3) 0.7996(2) 0.0219(8) Uani 1 1 d . . .
H26 H 0.3132(12) 0.731(3) 0.8287(18) 0.018(9) Uiso 1 1 d . . .
C27 C 0.51204(13) 0.4966(3) 0.6193(2) 0.0263(9) Uani 1 1 d . . .
H27A H 0.5167 0.5759 0.6097 0.039 Uiso 1 1 calc R . .
H27B H 0.5176 0.4534 0.5754 0.039 Uiso 1 1 calc R . .
H27C H 0.5364 0.4732 0.6618 0.039 Uiso 1 1 calc R . .
C28 C 0.44320(13) 0.3220(3) 0.6650(2) 0.0252(8) Uani 1 1 d . . .
H28A H 0.4551 0.3124 0.7180 0.038 Uiso 1 1 calc R . .
H28B H 0.4647 0.2785 0.6360 0.038 Uiso 1 1 calc R . .
H28C H 0.4080 0.2961 0.6541 0.038 Uiso 1 1 calc R . .
C29 C 0.40518(14) 0.4988(4) 0.5505(2) 0.0354(11) Uani 1 1 d . . .
H29A H 0.3696 0.4896 0.5575 0.053 Uiso 1 1 calc R . .
H29B H 0.4135 0.4458 0.5130 0.053 Uiso 1 1 calc R . .
H29C H 0.4107 0.5748 0.5339 0.053 Uiso 1 1 calc R . .


_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
Pb1 N1 2.281(3) 2_656 ?
Pb1 N1 2.281(3) . ?
Si1 N1 1.724(3) . ?
Si1 C27 1.856(3) . ?
Si1 C29 1.861(4) . ?
Si1 C28 1.869(4) . ?
N1 B1 1.430(4) . ?
C1 C6 1.405(5) . ?
C1 C2 1.409(5) . ?
C1 N3 1.439(4) . ?
B1 N2 1.463(5) . ?
B1 N3 1.466(5) . ?
N2 C26 1.407(4) . ?
N2 C13 1.431(4) . ?
C2 C3 1.392(5) . ?
C2 C7 1.514(5) . ?
N3 C25 1.405(4) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.518(5) . ?
C7 C9 1.518(5) . ?
C7 C8 1.540(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.530(5) . ?
C10 C12 1.532(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.402(5) . ?
C13 C14 1.411(5) . ?
C14 C15 1.388(5) . ?
C14 C22 1.517(5) . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.518(5) . ?
C19 C21 1.531(5) . ?
C19 C20 1.534(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.531(5) . ?
C22 C23 1.536(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.325(5) . ?
C25 H25 0.91(3) . ?
C26 H26 0.96(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pb1 N1 105.75(14) 2_656 . ?
N1 Si1 C27 108.92(15) . . ?
N1 Si1 C29 111.45(16) . . ?
C27 Si1 C29 104.79(17) . . ?
N1 Si1 C28 115.23(15) . . ?
C27 Si1 C28 106.16(16) . . ?
C29 Si1 C28 109.62(18) . . ?
B1 N1 Si1 130.0(2) . . ?
B1 N1 Pb1 115.4(2) . . ?
Si1 N1 Pb1 114.31(13) . . ?
C6 C1 C2 121.1(3) . . ?
C6 C1 N3 120.0(3) . . ?
C2 C1 N3 118.8(3) . . ?
N1 B1 N2 126.1(3) . . ?
N1 B1 N3 131.6(3) . . ?
N2 B1 N3 102.2(3) . . ?
C26 N2 C13 119.0(3) . . ?
C26 N2 B1 109.3(3) . . ?
C13 N2 B1 130.9(3) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C7 120.2(3) . . ?
C1 C2 C7 121.6(3) . . ?
C25 N3 C1 118.7(3) . . ?
C25 N3 B1 108.8(3) . . ?
C1 N3 B1 132.5(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C10 119.6(3) . . ?
C1 C6 C10 121.9(3) . . ?
C2 C7 C9 114.1(3) . . ?
C2 C7 C8 108.7(3) . . ?
C9 C7 C8 110.1(3) . . ?
C2 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 114.3(3) . . ?
C6 C10 C12 110.7(3) . . ?
C11 C10 C12 107.9(3) . . ?
C6 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.4(3) . . ?
C18 C13 N2 119.6(3) . . ?
C14 C13 N2 118.9(3) . . ?
C15 C14 C13 117.6(3) . . ?
C15 C14 C22 121.3(3) . . ?
C13 C14 C22 121.1(3) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 118.1(3) . . ?
C17 C18 C19 119.3(3) . . ?
C13 C18 C19 122.7(3) . . ?
C18 C19 C21 111.9(3) . . ?
C18 C19 C20 111.8(3) . . ?
C21 C19 C20 109.4(3) . . ?
C18 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 C24 113.6(3) . . ?
C14 C22 C23 111.1(3) . . ?
C24 C22 C23 108.7(3) . . ?
C14 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 110.3(3) . . ?
C26 C25 H25 129(2) . . ?
N3 C25 H25 120(2) . . ?
C25 C26 N2 109.3(3) . . ?
C25 C26 H26 127(2) . . ?
N2 C26 H26 124(2) . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.64
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1429708'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H52 B Cl Ge N3 Si'
_chemical_formula_weight         625.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.6484(2)
_cell_length_b                   10.24560(10)
_cell_length_c                   30.4820(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.4100(10)
_cell_angle_gamma                90.00
_cell_volume                     7007.56(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39385
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         7.03
_diffrn_reflns_theta_max         76.40
_reflns_number_total             7319
_reflns_number_gt                6997
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 A half molecule of hexane of crystallisation was located in the asymmetric 
 unit, and its carbon atoms refined anisotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0321P)²+6.0433P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7319
_refine_ls_number_parameters     364
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.254081(6) 0.753493(15) 0.063608(5) 0.02150(6) Uani 1 1 d . . .
Cl1 Cl 0.253395(15) 0.58645(3) 0.010245(11) 0.02796(8) Uani 1 1 d . . .
Si1 Si 0.113004(15) 0.67044(3) 0.024474(11) 0.01982(8) Uani 1 1 d . . .
N1 N 0.17653(5) 0.73938(10) 0.06476(4) 0.0173(2) Uani 1 1 d . . .
C1 C 0.18017(6) 0.94612(13) 0.16610(4) 0.0205(2) Uani 1 1 d . . .
H1 H 0.1879 1.0239 0.1840 0.025 Uiso 1 1 calc R . .
B1 B 0.17255(6) 0.79852(13) 0.10738(4) 0.0162(2) Uani 1 1 d . . .
N2 N 0.19039(5) 0.92890(10) 0.12352(3) 0.0172(2) Uani 1 1 d . . .
C2 C 0.15789(6) 0.83575(13) 0.17769(4) 0.0207(2) Uani 1 1 d . . .
H2 H 0.1472 0.8236 0.2050 0.025 Uiso 1 1 calc R . .
N3 N 0.15267(5) 0.74084(10) 0.14336(4) 0.0180(2) Uani 1 1 d . . .
C3 C 0.22207(6) 1.02549(12) 0.10626(4) 0.0185(2) Uani 1 1 d . . .
C4 C 0.28255(6) 1.04841(13) 0.13050(4) 0.0221(3) Uani 1 1 d . . .
C5 C 0.31231(6) 1.14332(15) 0.11318(5) 0.0284(3) Uani 1 1 d . . .
H5 H 0.3532 1.1604 0.1289 0.034 Uiso 1 1 calc R . .
C6 C 0.28342(7) 1.21264(15) 0.07363(5) 0.0300(3) Uani 1 1 d . . .
H6 H 0.3044 1.2769 0.0625 0.036 Uiso 1 1 calc R . .
C7 C 0.22380(7) 1.18867(13) 0.05008(5) 0.0259(3) Uani 1 1 d . . .
H7 H 0.2043 1.2370 0.0229 0.031 Uiso 1 1 calc R . .
C8 C 0.19202(6) 1.09468(12) 0.06572(4) 0.0204(2) Uani 1 1 d . . .
C9 C 0.31577(6) 0.97778(15) 0.17511(5) 0.0277(3) Uani 1 1 d . . .
H9 H 0.2891 0.9075 0.1802 0.033 Uiso 1 1 calc R . .
C10 C 0.37341(7) 0.91352(19) 0.17330(6) 0.0413(4) Uani 1 1 d . . .
H10A H 0.3646 0.8560 0.1463 0.062 Uiso 1 1 calc R . .
H10B H 0.3909 0.8623 0.2015 0.062 Uiso 1 1 calc R . .
H10C H 0.4016 0.9811 0.1710 0.062 Uiso 1 1 calc R . .
C11 C 0.32905(8) 1.0726(2) 0.21609(5) 0.0421(4) Uani 1 1 d . . .
H11A H 0.3561 1.1411 0.2124 0.063 Uiso 1 1 calc R . .
H11B H 0.3478 1.0249 0.2449 0.063 Uiso 1 1 calc R . .
H11C H 0.2918 1.1122 0.2171 0.063 Uiso 1 1 calc R . .
C12 C 0.12682(6) 1.06640(13) 0.04037(4) 0.0232(3) Uani 1 1 d . . .
H12 H 0.1217 0.9695 0.0405 0.028 Uiso 1 1 calc R . .
C13 C 0.08674(7) 1.12545(16) 0.06612(5) 0.0318(3) Uani 1 1 d . . .
H13A H 0.0993 1.0934 0.0980 0.048 Uiso 1 1 calc R . .
H13B H 0.0453 1.0999 0.0506 0.048 Uiso 1 1 calc R . .
H13C H 0.0900 1.2208 0.0662 0.048 Uiso 1 1 calc R . .
C14 C 0.10645(7) 1.10960(15) -0.01026(5) 0.0301(3) Uani 1 1 d . . .
H14A H 0.1077 1.2051 -0.0118 0.045 Uiso 1 1 calc R . .
H14B H 0.0656 1.0793 -0.0254 0.045 Uiso 1 1 calc R . .
H14C H 0.1330 1.0722 -0.0260 0.045 Uiso 1 1 calc R . .
C15 C 0.14530(6) 0.60607(13) 0.15289(4) 0.0214(2) Uani 1 1 d . . .
C16 C 0.08951(7) 0.55965(15) 0.15342(5) 0.0275(3) Uani 1 1 d . . .
C17 C 0.08474(8) 0.42690(17) 0.16274(6) 0.0394(4) Uani 1 1 d . . .
H17 H 0.0475 0.3933 0.1631 0.047 Uiso 1 1 calc R . .
C18 C 0.13280(10) 0.34404(16) 0.17132(6) 0.0464(4) Uani 1 1 d . . .
H18 H 0.1283 0.2541 0.1770 0.056 Uiso 1 1 calc R . .
C19 C 0.18764(9) 0.39159(16) 0.17170(6) 0.0400(4) Uani 1 1 d . . .
H19 H 0.2206 0.3338 0.1778 0.048 Uiso 1 1 calc R . .
C20 C 0.19535(7) 0.52331(14) 0.16318(5) 0.0266(3) Uani 1 1 d . . .
C21 C 0.03551(6) 0.64729(17) 0.14566(5) 0.0323(3) Uani 1 1 d . . .
H21 H 0.0452 0.7343 0.1350 0.039 Uiso 1 1 calc R . .
C22 C -0.01940(8) 0.5926(2) 0.10831(6) 0.0479(5) Uani 1 1 d . . .
H22A H -0.0089 0.5721 0.0805 0.072 Uiso 1 1 calc R . .
H22B H -0.0514 0.6578 0.1008 0.072 Uiso 1 1 calc R . .
H22C H -0.0330 0.5132 0.1198 0.072 Uiso 1 1 calc R . .
C23 C 0.02112(8) 0.6677(2) 0.19094(6) 0.0429(4) Uani 1 1 d . . .
H23A H 0.0133 0.5831 0.2028 0.064 Uiso 1 1 calc R . .
H23B H -0.0142 0.7235 0.1851 0.064 Uiso 1 1 calc R . .
H23C H 0.0551 0.7096 0.2138 0.064 Uiso 1 1 calc R . .
C24 C 0.25736(6) 0.57377(15) 0.16784(5) 0.0278(3) Uani 1 1 d . . .
H24 H 0.2526 0.6622 0.1533 0.033 Uiso 1 1 calc R . .
C25 C 0.29044(9) 0.4888(2) 0.14280(7) 0.0503(5) Uani 1 1 d . . .
H25A H 0.2995 0.4040 0.1583 0.076 Uiso 1 1 calc R . .
H25B H 0.3276 0.5320 0.1433 0.076 Uiso 1 1 calc R . .
H25C H 0.2654 0.4758 0.1107 0.076 Uiso 1 1 calc R . .
C26 C 0.29410(8) 0.5905(2) 0.21879(6) 0.0461(4) Uani 1 1 d . . .
H26A H 0.2743 0.6533 0.2333 0.069 Uiso 1 1 calc R . .
H26B H 0.3339 0.6227 0.2210 0.069 Uiso 1 1 calc R . .
H26C H 0.2976 0.5062 0.2346 0.069 Uiso 1 1 calc R . .
C27 C 0.11010(8) 0.49116(15) 0.03358(6) 0.0357(3) Uani 1 1 d . . .
H27A H 0.1463 0.4504 0.0309 0.054 Uiso 1 1 calc R . .
H27B H 0.0752 0.4544 0.0102 0.054 Uiso 1 1 calc R . .
H27C H 0.1073 0.4744 0.0645 0.054 Uiso 1 1 calc R . .
C28 C 0.04593(6) 0.75138(15) 0.03206(5) 0.0296(3) Uani 1 1 d . . .
H28A H 0.0499 0.7549 0.0650 0.044 Uiso 1 1 calc R . .
H28B H 0.0102 0.7015 0.0156 0.044 Uiso 1 1 calc R . .
H28C H 0.0425 0.8402 0.0196 0.044 Uiso 1 1 calc R . .
C29 C 0.10866(7) 0.70433(17) -0.03672(5) 0.0317(3) Uani 1 1 d . . .
H29A H 0.1212 0.7944 -0.0393 0.048 Uiso 1 1 calc R . .
H29B H 0.0676 0.6922 -0.0569 0.048 Uiso 1 1 calc R . .
H29C H 0.1350 0.6441 -0.0461 0.048 Uiso 1 1 calc R . .
C32 C 0.48135(13) 0.5544(3) 0.22497(11) 0.0836(8) Uani 1 1 d . . .
H32A H 0.4560 0.4752 0.2192 0.100 Uiso 1 1 calc R . .
H32B H 0.4544 0.6308 0.2196 0.100 Uiso 1 1 calc R . .
C31 C 0.51306(17) 0.5579(5) 0.19047(14) 0.1119(13) Uani 1 1 d U . .
H31A H 0.5410 0.4832 0.1964 0.134 Uiso 1 1 calc R . .
H31B H 0.5372 0.6387 0.1953 0.134 Uiso 1 1 calc R . .
C30 C 0.4753(2) 0.5532(6) 0.14138(14) 0.1415(17) Uani 1 1 d U . .
H30A H 0.4473 0.4800 0.1368 0.212 Uiso 1 1 calc R . .
H30B H 0.5005 0.5415 0.1217 0.212 Uiso 1 1 calc R . .
H30C H 0.4529 0.6350 0.1332 0.212 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.8510(11) . ?
Ge1 Cl1 2.3577(3) . ?
Si1 N1 1.7602(11) . ?
Si1 C27 1.8623(16) . ?
Si1 C28 1.8678(15) . ?
Si1 C29 1.8680(14) . ?
N1 B1 1.4634(16) . ?
C1 C2 1.3411(19) . ?
C1 N2 1.4043(15) . ?
B1 N2 1.4399(17) . ?
B1 N3 1.4485(16) . ?
N2 C3 1.4375(15) . ?
C2 N3 1.4052(16) . ?
N3 C15 1.4330(16) . ?
C3 C4 1.4069(18) . ?
C3 C8 1.4070(18) . ?
C4 C5 1.3979(19) . ?
C4 C9 1.5214(19) . ?
C5 C6 1.380(2) . ?
C6 C7 1.387(2) . ?
C7 C8 1.3950(18) . ?
C8 C12 1.5187(18) . ?
C9 C10 1.531(2) . ?
C9 C11 1.534(2) . ?
C12 C14 1.5297(18) . ?
C12 C13 1.5331(19) . ?
C15 C16 1.4073(19) . ?
C15 C20 1.409(2) . ?
C16 C17 1.401(2) . ?
C16 C21 1.517(2) . ?
C17 C18 1.376(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.397(2) . ?
C20 C24 1.518(2) . ?
C21 C23 1.537(2) . ?
C21 C22 1.537(2) . ?
C24 C25 1.527(2) . ?
C24 C26 1.531(2) . ?
C32 C31 1.472(4) . ?
C32 C32 1.502(6) 2_655 ?
C31 C30 1.482(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ge1 Cl1 99.52(3) . . ?
N1 Si1 C27 110.81(6) . . ?
N1 Si1 C28 107.85(6) . . ?
C27 Si1 C28 110.29(8) . . ?
N1 Si1 C29 112.81(6) . . ?
C27 Si1 C29 109.83(8) . . ?
C28 Si1 C29 105.07(7) . . ?
B1 N1 Si1 120.36(8) . . ?
B1 N1 Ge1 109.05(8) . . ?
Si1 N1 Ge1 130.58(6) . . ?
C2 C1 N2 109.52(11) . . ?
N2 B1 N3 104.47(10) . . ?
N2 B1 N1 126.40(11) . . ?
N3 B1 N1 129.09(11) . . ?
C1 N2 C3 120.90(10) . . ?
C1 N2 B1 108.36(10) . . ?
C3 N2 B1 130.08(10) . . ?
C1 C2 N3 109.67(11) . . ?
C2 N3 C15 120.23(10) . . ?
C2 N3 B1 107.96(10) . . ?
C15 N3 B1 129.49(11) . . ?
C4 C3 C8 121.66(12) . . ?
C4 C3 N2 118.92(11) . . ?
C8 C3 N2 119.42(11) . . ?
C5 C4 C3 117.86(12) . . ?
C5 C4 C9 119.28(12) . . ?
C3 C4 C9 122.84(12) . . ?
C6 C5 C4 121.24(13) . . ?
C5 C6 C7 120.18(13) . . ?
C6 C7 C8 120.97(13) . . ?
C7 C8 C3 118.09(12) . . ?
C7 C8 C12 121.86(12) . . ?
C3 C8 C12 120.06(11) . . ?
C4 C9 C10 112.75(12) . . ?
C4 C9 C11 109.98(13) . . ?
C10 C9 C11 110.23(13) . . ?
C8 C12 C14 113.82(11) . . ?
C8 C12 C13 110.90(11) . . ?
C14 C12 C13 110.72(11) . . ?
C16 C15 C20 121.26(13) . . ?
C16 C15 N3 120.17(13) . . ?
C20 C15 N3 118.53(12) . . ?
C17 C16 C15 117.78(15) . . ?
C17 C16 C21 119.24(14) . . ?
C15 C16 C21 122.97(13) . . ?
C18 C17 C16 121.53(16) . . ?
C17 C18 C19 120.05(15) . . ?
C18 C19 C20 121.07(17) . . ?
C19 C20 C15 118.23(15) . . ?
C19 C20 C24 119.36(14) . . ?
C15 C20 C24 122.32(12) . . ?
C16 C21 C23 110.77(13) . . ?
C16 C21 C22 111.86(15) . . ?
C23 C21 C22 109.88(13) . . ?
C20 C24 C25 113.03(14) . . ?
C20 C24 C26 110.79(12) . . ?
C25 C24 C26 110.78(14) . . ?
C31 C32 C32 117.2(3) . 2_655 ?
C32 C31 C30 116.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        76.40
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1429709'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H90 B2 N6 O2 Si3'
_chemical_formula_weight         1009.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.1700(2)
_cell_length_b                   20.1290(3)
_cell_length_c                   22.9510(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.647(2)
_cell_angle_gamma                90.00
_cell_volume                     5886.56(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35449
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         6.35
_diffrn_reflns_theta_max         76.56
_reflns_number_total             12249
_reflns_number_gt                10584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The positional and atomic displacement parameter of the hydroxyl proton
 was freely refined isotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0688P)²+2.4320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12249
_refine_ls_number_parameters     666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.40465(3) 0.29743(2) 0.609583(18) 0.02234(10) Uani 1 1 d . . .
O1 O 0.45989(9) 0.36833(6) 0.60427(6) 0.0365(3) Uani 1 1 d . . .
N1 N 0.31396(9) 0.30273(6) 0.65222(5) 0.0212(2) Uani 1 1 d . . .
C1 C 0.02450(12) 0.33290(8) 0.59329(8) 0.0278(3) Uani 1 1 d . . .
H1 H -0.0365 0.3599 0.5830 0.033 Uiso 1 1 calc R . .
B1 B 0.19921(12) 0.30004(8) 0.62471(7) 0.0198(3) Uani 1 1 d . . .
H1A H 0.307(2) 0.2270(13) 0.5495(11) 0.054(7) Uiso 1 1 d . . .
Si2 Si 0.35290(3) 0.33095(2) 0.727524(18) 0.02430(10) Uani 1 1 d . . .
O2 O 0.33251(9) 0.27964(6) 0.54212(5) 0.0320(2) Uani 1 1 d . . .
N2 N 0.12756(9) 0.35620(6) 0.61221(6) 0.0232(2) Uani 1 1 d . . .
C2 C 0.02546(11) 0.26671(8) 0.59191(8) 0.0284(3) Uani 1 1 d . . .
H2 H -0.0352 0.2395 0.5805 0.034 Uiso 1 1 calc R . .
B2 B 0.60197(12) 0.25587(8) 0.61523(7) 0.0208(3) Uani 1 1 d . . .
Si3 Si 0.49337(3) 0.156655(19) 0.654496(19) 0.02375(10) Uani 1 1 d . . .
N3 N 0.12886(9) 0.24301(6) 0.60962(6) 0.0220(2) Uani 1 1 d . . .
C3 C 0.14534(12) 0.42655(7) 0.61091(8) 0.0269(3) Uani 1 1 d . . .
N4 N 0.50299(9) 0.23862(6) 0.62979(5) 0.0208(2) Uani 1 1 d . . .
C4 C 0.12065(14) 0.46750(8) 0.65482(8) 0.0339(4) Uani 1 1 d . . .
N5 N 0.68126(9) 0.30104(6) 0.64793(6) 0.0232(3) Uani 1 1 d . . .
C5 C 0.14617(16) 0.53506(9) 0.65420(10) 0.0431(4) Uani 1 1 d . . .
H5 H 0.1319 0.5637 0.6840 0.052 Uiso 1 1 calc R . .
N6 N 0.64671(9) 0.23068(6) 0.56762(6) 0.0230(2) Uani 1 1 d . . .
C6 C 0.19166(16) 0.56078(9) 0.61113(12) 0.0486(5) Uani 1 1 d . . .
H6 H 0.2128 0.6060 0.6131 0.058 Uiso 1 1 calc R . .
C7 C 0.20650(15) 0.52075(9) 0.56507(10) 0.0425(4) Uani 1 1 d . . .
H7 H 0.2342 0.5394 0.5343 0.051 Uiso 1 1 calc R . .
C8 C 0.18145(12) 0.45320(8) 0.56306(8) 0.0320(3) Uani 1 1 d . . .
C9 C 0.06206(15) 0.44203(9) 0.69927(9) 0.0385(4) Uani 1 1 d . . .
H9 H 0.0622 0.3924 0.6975 0.046 Uiso 1 1 calc R . .
C10 C 0.1110(2) 0.46234(12) 0.76442(10) 0.0540(5) Uani 1 1 d . . .
H10A H 0.1820 0.4439 0.7775 0.081 Uiso 1 1 calc R . .
H10B H 0.0680 0.4453 0.7903 0.081 Uiso 1 1 calc R . .
H10C H 0.1145 0.5109 0.7673 0.081 Uiso 1 1 calc R . .
C11 C -0.05312(17) 0.46533(11) 0.67966(11) 0.0483(5) Uani 1 1 d . . .
H11A H -0.0557 0.5139 0.6816 0.072 Uiso 1 1 calc R . .
H11B H -0.0924 0.4462 0.7066 0.072 Uiso 1 1 calc R . .
H11C H -0.0845 0.4507 0.6383 0.072 Uiso 1 1 calc R . .
C12 C 0.18050(14) 0.41175(9) 0.50770(8) 0.0354(4) Uani 1 1 d . . .
H12 H 0.1996 0.3651 0.5211 0.042 Uiso 1 1 calc R . .
C13 C 0.06824(17) 0.41127(13) 0.46672(10) 0.0506(5) Uani 1 1 d . . .
H13A H 0.0197 0.3944 0.4893 0.076 Uiso 1 1 calc R . .
H13B H 0.0656 0.3826 0.4319 0.076 Uiso 1 1 calc R . .
H13C H 0.0480 0.4566 0.4529 0.076 Uiso 1 1 calc R . .
C14 C 0.25489(17) 0.43477(13) 0.47077(11) 0.0525(5) Uani 1 1 d . . .
H14A H 0.2366 0.4801 0.4564 0.079 Uiso 1 1 calc R . .
H14B H 0.2489 0.4051 0.4362 0.079 Uiso 1 1 calc R . .
H14C H 0.3271 0.4339 0.4959 0.079 Uiso 1 1 calc R . .
C15 C 0.13837(11) 0.17204(7) 0.60336(7) 0.0235(3) Uani 1 1 d . . .
C16 C 0.12638(12) 0.13023(8) 0.65014(7) 0.0281(3) Uani 1 1 d . . .
C17 C 0.12672(14) 0.06157(8) 0.64116(8) 0.0340(4) Uani 1 1 d . . .
H17 H 0.1208 0.0326 0.6728 0.041 Uiso 1 1 calc R . .
C18 C 0.13546(14) 0.03520(8) 0.58723(9) 0.0370(4) Uani 1 1 d . . .
H18 H 0.1373 -0.0116 0.5822 0.044 Uiso 1 1 calc R . .
C19 C 0.14156(14) 0.07690(9) 0.54046(8) 0.0348(4) Uani 1 1 d . . .
H19 H 0.1457 0.0583 0.5031 0.042 Uiso 1 1 calc R . .
C20 C 0.14183(12) 0.14599(8) 0.54698(8) 0.0285(3) Uani 1 1 d . . .
C21 C 0.10320(15) 0.15630(8) 0.70742(8) 0.0343(4) Uani 1 1 d . . .
H21 H 0.1161 0.2053 0.7093 0.041 Uiso 1 1 calc R . .
C22 C 0.17211(18) 0.12526(11) 0.76466(9) 0.0455(5) Uani 1 1 d . . .
H22A H 0.1585 0.0774 0.7647 0.068 Uiso 1 1 calc R . .
H22B H 0.1558 0.1457 0.8000 0.068 Uiso 1 1 calc R . .
H22C H 0.2462 0.1328 0.7660 0.068 Uiso 1 1 calc R . .
C23 C -0.01353(17) 0.14473(11) 0.70411(11) 0.0471(5) Uani 1 1 d . . .
H23A H -0.0567 0.1714 0.6714 0.071 Uiso 1 1 calc R . .
H23B H -0.0280 0.1578 0.7423 0.071 Uiso 1 1 calc R . .
H23C H -0.0303 0.0976 0.6965 0.071 Uiso 1 1 calc R . .
C24 C 0.13417(13) 0.18992(9) 0.49179(8) 0.0335(4) Uani 1 1 d . . .
H24 H 0.1576 0.2356 0.5062 0.040 Uiso 1 1 calc R . .
C25 C 0.02001(17) 0.19438(12) 0.45416(10) 0.0504(5) Uani 1 1 d . . .
H25A H -0.0053 0.1499 0.4403 0.076 Uiso 1 1 calc R . .
H25B H 0.0163 0.2232 0.4193 0.076 Uiso 1 1 calc R . .
H25C H -0.0239 0.2129 0.4789 0.076 Uiso 1 1 calc R . .
C26 C 0.20392(18) 0.16565(11) 0.45171(9) 0.0460(5) Uani 1 1 d . . .
H26A H 0.2751 0.1576 0.4766 0.069 Uiso 1 1 calc R . .
H26B H 0.2060 0.1995 0.4214 0.069 Uiso 1 1 calc R . .
H26C H 0.1751 0.1243 0.4316 0.069 Uiso 1 1 calc R . .
C27 C 0.48508(12) 0.29798(9) 0.76732(7) 0.0312(3) Uani 1 1 d . . .
H27A H 0.4771 0.2544 0.7847 0.047 Uiso 1 1 calc R . .
H27B H 0.5189 0.3287 0.7995 0.047 Uiso 1 1 calc R . .
H27C H 0.5285 0.2935 0.7386 0.047 Uiso 1 1 calc R . .
C28 C 0.36612(15) 0.42299(9) 0.73576(9) 0.0381(4) Uani 1 1 d . . .
H28A H 0.4309 0.4373 0.7259 0.057 Uiso 1 1 calc R . .
H28B H 0.3685 0.4355 0.7773 0.057 Uiso 1 1 calc R . .
H28C H 0.3058 0.4445 0.7083 0.057 Uiso 1 1 calc R . .
C29 C 0.25440(13) 0.30238(9) 0.76821(7) 0.0307(3) Uani 1 1 d . . .
H29A H 0.1836 0.3137 0.7445 0.046 Uiso 1 1 calc R . .
H29B H 0.2680 0.3243 0.8076 0.046 Uiso 1 1 calc R . .
H29C H 0.2599 0.2541 0.7739 0.046 Uiso 1 1 calc R . .
C30 C 0.76762(12) 0.29940(8) 0.62247(7) 0.0284(3) Uani 1 1 d . . .
H30 H 0.8309 0.3237 0.6366 0.034 Uiso 1 1 calc R . .
C31 C 0.74690(11) 0.25824(8) 0.57523(7) 0.0276(3) Uani 1 1 d . . .
H31 H 0.7932 0.2491 0.5505 0.033 Uiso 1 1 calc R . .
C32 C 0.68079(11) 0.34855(8) 0.69416(7) 0.0259(3) Uani 1 1 d . . .
C33 C 0.74877(13) 0.33896(8) 0.75136(8) 0.0304(3) Uani 1 1 d . . .
C34 C 0.75141(15) 0.38723(10) 0.79532(9) 0.0406(4) Uani 1 1 d . . .
H34 H 0.7965 0.3813 0.8344 0.049 Uiso 1 1 calc R . .
C35 C 0.68997(15) 0.44328(10) 0.78310(10) 0.0446(5) Uani 1 1 d . . .
H35 H 0.6926 0.4756 0.8136 0.054 Uiso 1 1 calc R . .
C36 C 0.62438(15) 0.45250(9) 0.72623(10) 0.0404(4) Uani 1 1 d . . .
H36 H 0.5834 0.4918 0.7180 0.048 Uiso 1 1 calc R . .
C37 C 0.61686(13) 0.40556(8) 0.68068(8) 0.0305(3) Uani 1 1 d . . .
C38 C 0.82000(13) 0.27866(9) 0.76738(8) 0.0332(3) Uani 1 1 d . . .
H38 H 0.8030 0.2472 0.7325 0.040 Uiso 1 1 calc R . .
C39 C 0.80168(17) 0.24263(11) 0.82242(9) 0.0455(4) Uani 1 1 d . . .
H39A H 0.8213 0.2718 0.8576 0.068 Uiso 1 1 calc R . .
H39B H 0.8446 0.2023 0.8299 0.068 Uiso 1 1 calc R . .
H39C H 0.7274 0.2307 0.8150 0.068 Uiso 1 1 calc R . .
C40 C 0.93539(15) 0.29928(11) 0.77806(10) 0.0429(4) Uani 1 1 d . . .
H40A H 0.9473 0.3176 0.7408 0.064 Uiso 1 1 calc R . .
H40B H 0.9805 0.2604 0.7903 0.064 Uiso 1 1 calc R . .
H40C H 0.9521 0.3330 0.8098 0.064 Uiso 1 1 calc R . .
C41 C 0.54068(13) 0.41766(8) 0.61843(8) 0.0330(3) Uani 1 1 d . . .
C42 C 0.59835(16) 0.41844(10) 0.56838(10) 0.0439(4) Uani 1 1 d . . .
H42A H 0.6287 0.3745 0.5653 0.066 Uiso 1 1 calc R . .
H42B H 0.6545 0.4517 0.5777 0.066 Uiso 1 1 calc R . .
H42C H 0.5489 0.4296 0.5300 0.066 Uiso 1 1 calc R . .
C43 C 0.48409(17) 0.48433(9) 0.61447(10) 0.0460(5) Uani 1 1 d . . .
H43A H 0.4368 0.4895 0.5743 0.069 Uiso 1 1 calc R . .
H43B H 0.5358 0.5204 0.6218 0.069 Uiso 1 1 calc R . .
H43C H 0.4434 0.4860 0.6448 0.069 Uiso 1 1 calc R . .
C44 C 0.60528(11) 0.18726(8) 0.51755(7) 0.0247(3) Uani 1 1 d . . .
C45 C 0.52936(12) 0.21210(8) 0.46704(7) 0.0283(3) Uani 1 1 d . . .
C46 C 0.48314(15) 0.16731(10) 0.42200(8) 0.0386(4) Uani 1 1 d . . .
H46 H 0.4281 0.1821 0.3893 0.046 Uiso 1 1 calc R . .
C47 C 0.51538(17) 0.10182(10) 0.42368(9) 0.0440(4) Uani 1 1 d . . .
H47 H 0.4813 0.0718 0.3930 0.053 Uiso 1 1 calc R . .
C48 C 0.59737(15) 0.08015(9) 0.47010(8) 0.0382(4) Uani 1 1 d . . .
H48 H 0.6226 0.0360 0.4695 0.046 Uiso 1 1 calc R . .
C49 C 0.64352(12) 0.12216(8) 0.51773(7) 0.0289(3) Uani 1 1 d . . .
C50 C 0.50949(13) 0.28617(9) 0.45815(7) 0.0317(3) Uani 1 1 d . . .
H50 H 0.5086 0.3062 0.4979 0.038 Uiso 1 1 calc R . .
C51 C 0.40639(15) 0.30377(10) 0.41262(9) 0.0416(4) Uani 1 1 d . . .
H51A H 0.4085 0.2878 0.3726 0.062 Uiso 1 1 calc R . .
H51B H 0.3969 0.3521 0.4114 0.062 Uiso 1 1 calc R . .
H51C H 0.3478 0.2827 0.4247 0.062 Uiso 1 1 calc R . .
C52 C 0.60011(16) 0.31763(10) 0.43666(9) 0.0418(4) Uani 1 1 d . . .
H52A H 0.6664 0.3101 0.4669 0.063 Uiso 1 1 calc R . .
H52B H 0.5879 0.3655 0.4309 0.063 Uiso 1 1 calc R . .
H52C H 0.6038 0.2973 0.3984 0.063 Uiso 1 1 calc R . .
C53 C 0.73732(14) 0.09681(9) 0.56555(8) 0.0346(4) Uani 1 1 d . . .
H53 H 0.7518 0.1290 0.5999 0.042 Uiso 1 1 calc R . .
C54 C 0.83398(16) 0.09481(12) 0.53959(11) 0.0505(5) Uani 1 1 d . . .
H54A H 0.8213 0.0637 0.5057 0.076 Uiso 1 1 calc R . .
H54B H 0.8953 0.0802 0.5709 0.076 Uiso 1 1 calc R . .
H54C H 0.8470 0.1393 0.5256 0.076 Uiso 1 1 calc R . .
C55 C 0.71814(19) 0.02851(10) 0.58988(10) 0.0492(5) Uani 1 1 d . . .
H55A H 0.6567 0.0306 0.6066 0.074 Uiso 1 1 calc R . .
H55B H 0.7798 0.0153 0.6215 0.074 Uiso 1 1 calc R . .
H55C H 0.7056 -0.0041 0.5571 0.074 Uiso 1 1 calc R . .
C56 C 0.43909(14) 0.09878(9) 0.59085(9) 0.0357(4) Uani 1 1 d . . .
H56A H 0.3653 0.1097 0.5729 0.054 Uiso 1 1 calc R . .
H56B H 0.4444 0.0530 0.6058 0.054 Uiso 1 1 calc R . .
H56C H 0.4790 0.1033 0.5604 0.054 Uiso 1 1 calc R . .
C57 C 0.40383(14) 0.14728(9) 0.70532(8) 0.0346(4) Uani 1 1 d . . .
H57A H 0.4407 0.1607 0.7462 0.052 Uiso 1 1 calc R . .
H57B H 0.3820 0.1008 0.7056 0.052 Uiso 1 1 calc R . .
H57C H 0.3419 0.1754 0.6908 0.052 Uiso 1 1 calc R . .
C58 C 0.62675(13) 0.13052(9) 0.69893(8) 0.0338(4) Uani 1 1 d . . .
H58A H 0.6769 0.1353 0.6741 0.051 Uiso 1 1 calc R . .
H58B H 0.6246 0.0840 0.7111 0.051 Uiso 1 1 calc R . .
H58C H 0.6487 0.1585 0.7348 0.051 Uiso 1 1 calc R . .


_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 O1 1.6203(12) . ?
Si1 O2 1.6384(12) . ?
Si1 N1 1.7282(12) . ?
Si1 N4 1.7292(12) . ?
O1 C41 1.431(2) . ?
N1 B1 1.4842(19) . ?
N1 Si2 1.7677(13) . ?
C1 C2 1.333(2) . ?
C1 N2 1.3974(19) . ?
C1 H1 0.9500 . ?
B1 N2 1.4539(19) . ?
B1 N3 1.4607(19) . ?
Si2 C28 1.8660(18) . ?
Si2 C29 1.8704(17) . ?
Si2 C27 1.8711(17) . ?
O2 H1A 1.14(3) . ?
N2 C3 1.4369(19) . ?
C2 N3 1.4026(18) . ?
C2 H2 0.9500 . ?
B2 N5 1.444(2) . ?
B2 N6 1.457(2) . ?
B2 N4 1.4670(19) . ?
Si3 N4 1.7594(13) . ?
Si3 C56 1.8638(18) . ?
Si3 C57 1.8662(17) . ?
Si3 C58 1.8699(17) . ?
N3 C15 1.4443(18) . ?
C3 C4 1.402(2) . ?
C3 C8 1.408(2) . ?
C4 C5 1.402(3) . ?
C4 C9 1.516(3) . ?
N5 C30 1.4043(19) . ?
N5 C32 1.429(2) . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
N6 C31 1.4011(18) . ?
N6 C44 1.4370(19) . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(2) . ?
C7 H7 0.9500 . ?
C8 C12 1.517(3) . ?
C9 C10 1.527(3) . ?
C9 C11 1.542(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.521(3) . ?
C12 C13 1.539(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.404(2) . ?
C15 C20 1.408(2) . ?
C16 C17 1.398(2) . ?
C16 C21 1.517(2) . ?
C17 C18 1.378(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(2) . ?
C19 H19 0.9500 . ?
C20 C24 1.527(2) . ?
C21 C22 1.529(3) . ?
C21 C23 1.538(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.535(3) . ?
C24 C25 1.535(3) . ?
C24 H24 1.0000 . ?
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 C31 1.337(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.403(2) . ?
C32 C37 1.411(2) . ?
C33 C34 1.395(2) . ?
C33 C38 1.521(2) . ?
C34 C35 1.375(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(2) . ?
C36 H36 0.9500 . ?
C37 C41 1.543(2) . ?
C38 C39 1.528(3) . ?
C38 C40 1.534(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.527(2) . ?
C41 C42 1.529(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.403(2) . ?
C44 C45 1.417(2) . ?
C45 C46 1.391(2) . ?
C45 C50 1.519(2) . ?
C46 C47 1.382(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(2) . ?
C48 H48 0.9500 . ?
C49 C53 1.518(2) . ?
C50 C51 1.531(2) . ?
C50 C52 1.538(2) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.529(3) . ?
C53 C54 1.536(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
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 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 O2 106.59(7) . . ?
O1 Si1 N1 112.09(7) . . ?
O2 Si1 N1 103.29(6) . . ?
O1 Si1 N4 107.65(6) . . ?
O2 Si1 N4 108.66(6) . . ?
N1 Si1 N4 117.93(6) . . ?
C41 O1 Si1 156.34(11) . . ?
B1 N1 Si1 122.15(10) . . ?
B1 N1 Si2 116.11(9) . . ?
Si1 N1 Si2 120.15(7) . . ?
C2 C1 N2 109.18(13) . . ?
C2 C1 H1 125.4 . . ?
N2 C1 H1 125.4 . . ?
N2 B1 N3 102.89(12) . . ?
N2 B1 N1 126.57(13) . . ?
N3 B1 N1 130.25(13) . . ?
N1 Si2 C28 114.50(8) . . ?
N1 Si2 C29 108.84(7) . . ?
C28 Si2 C29 108.27(8) . . ?
N1 Si2 C27 111.56(7) . . ?
C28 Si2 C27 104.55(8) . . ?
C29 Si2 C27 108.92(8) . . ?
Si1 O2 H1A 100.7(13) . . ?
C1 N2 C3 118.35(12) . . ?
C1 N2 B1 109.35(12) . . ?
C3 N2 B1 132.02(12) . . ?
C1 C2 N3 110.33(13) . . ?
C1 C2 H2 124.8 . . ?
N3 C2 H2 124.8 . . ?
N5 B2 N6 103.44(12) . . ?
N5 B2 N4 126.76(13) . . ?
N6 B2 N4 129.75(13) . . ?
N4 Si3 C56 112.22(7) . . ?
N4 Si3 C57 113.86(7) . . ?
C56 Si3 C57 104.41(8) . . ?
N4 Si3 C58 107.78(7) . . ?
C56 Si3 C58 111.89(8) . . ?
C57 Si3 C58 106.59(8) . . ?
C2 N3 C15 114.19(12) . . ?
C2 N3 B1 108.22(12) . . ?
C15 N3 B1 137.31(12) . . ?
C4 C3 C8 121.46(15) . . ?
C4 C3 N2 119.71(15) . . ?
C8 C3 N2 118.71(14) . . ?
B2 N4 Si1 115.16(10) . . ?
B2 N4 Si3 115.84(10) . . ?
Si1 N4 Si3 128.20(7) . . ?
C5 C4 C3 117.59(18) . . ?
C5 C4 C9 119.95(17) . . ?
C3 C4 C9 122.34(15) . . ?
C30 N5 C32 118.72(12) . . ?
C30 N5 B2 108.93(12) . . ?
C32 N5 B2 131.98(12) . . ?
C6 C5 C4 121.33(18) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C31 N6 C44 119.71(12) . . ?
C31 N6 B2 108.38(12) . . ?
C44 N6 B2 131.88(12) . . ?
C5 C6 C7 120.03(17) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.97(19) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 117.93(17) . . ?
C7 C8 C12 120.96(17) . . ?
C3 C8 C12 120.70(15) . . ?
C4 C9 C10 114.07(18) . . ?
C4 C9 C11 109.35(16) . . ?
C10 C9 C11 110.18(16) . . ?
C4 C9 H9 107.7 . . ?
C10 C9 H9 107.7 . . ?
C11 C9 H9 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 115.41(17) . . ?
C8 C12 C13 108.57(15) . . ?
C14 C12 C13 108.43(16) . . ?
C8 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.04(14) . . ?
C16 C15 N3 119.18(14) . . ?
C20 C15 N3 118.93(14) . . ?
C17 C16 C15 118.35(15) . . ?
C17 C16 C21 118.62(15) . . ?
C15 C16 C21 122.79(14) . . ?
C18 C17 C16 121.17(16) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.90(16) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 121.35(16) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 117.97(15) . . ?
C19 C20 C24 119.28(15) . . ?
C15 C20 C24 122.43(14) . . ?
C16 C21 C22 113.43(16) . . ?
C16 C21 C23 108.82(16) . . ?
C22 C21 C23 110.45(16) . . ?
C16 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 112.88(15) . . ?
C20 C24 C25 110.51(15) . . ?
C26 C24 C25 109.32(16) . . ?
C20 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N5 109.35(13) . . ?
C31 C30 H30 125.3 . . ?
N5 C30 H30 125.3 . . ?
C30 C31 N6 109.83(13) . . ?
C30 C31 H31 125.1 . . ?
N6 C31 H31 125.1 . . ?
C33 C32 C37 121.43(15) . . ?
C33 C32 N5 118.75(14) . . ?
C37 C32 N5 119.73(14) . . ?
C34 C33 C32 118.32(16) . . ?
C34 C33 C38 118.68(16) . . ?
C32 C33 C38 123.00(15) . . ?
C35 C34 C33 121.22(18) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.81(17) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 121.72(17) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 117.50(16) . . ?
C36 C37 C41 119.58(16) . . ?
C32 C37 C41 122.93(15) . . ?
C33 C38 C39 111.22(16) . . ?
C33 C38 C40 110.37(15) . . ?
C39 C38 C40 110.71(15) . . ?
C33 C38 H38 108.1 . . ?
C39 C38 H38 108.1 . . ?
C40 C38 H38 108.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C43 105.82(14) . . ?
O1 C41 C42 108.57(15) . . ?
C43 C41 C42 105.90(16) . . ?
O1 C41 C37 111.88(13) . . ?
C43 C41 C37 112.78(15) . . ?
C42 C41 C37 111.53(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 120.69(14) . . ?
C49 C44 N6 120.13(14) . . ?
C45 C44 N6 119.11(14) . . ?
C46 C45 C44 117.71(16) . . ?
C46 C45 C50 120.57(15) . . ?
C44 C45 C50 121.22(15) . . ?
C47 C46 C45 121.59(17) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C48 C47 C46 119.81(17) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 120.92(17) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C44 118.62(15) . . ?
C48 C49 C53 118.47(15) . . ?
C44 C49 C53 122.80(14) . . ?
C45 C50 C51 114.32(15) . . ?
C45 C50 C52 109.02(14) . . ?
C51 C50 C52 108.18(15) . . ?
C45 C50 H50 108.4 . . ?
C51 C50 H50 108.4 . . ?
C52 C50 H50 108.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 C55 112.76(16) . . ?
C49 C53 C54 109.33(16) . . ?
C55 C53 C54 110.35(16) . . ?
C49 C53 H53 108.1 . . ?
C55 C53 H53 108.1 . . ?
C54 C53 H53 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si3 C56 H56A 109.5 . . ?
Si3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si3 C57 H57A 109.5 . . ?
Si3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si3 C58 H58A 109.5 . . ?
Si3 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si3 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        76.56
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1429710'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H50 B N5 Si2'
_chemical_formula_weight         535.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.0089(5)
_cell_length_b                   16.8248(7)
_cell_length_c                   19.7026(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.172(2)
_cell_angle_gamma                90.00
_cell_volume                     3216.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   'SCALE3 ABSPACK'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24857
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         25.37
_reflns_number_total             5861
_reflns_number_gt                4266
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The two silyl fragments were found to be disordered over two sites with a
 site occupancy of approximately 13% for the minor site. As a result of this
 small value the site disorder was only modelled for the two silicon atoms,
 with the lesser occupied atoms refined isotropically. Only the C, N and H atoms
 belonging to the Me, NH2 and hydride groups attached to the more occupied
 (ca. 87%) silicon atoms were refined, and they were so at 100% occupancy.
 The positional and atomic displacement parameters of the hydride atom were
 freely refined isotropically.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0820P)²+4.6043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5861
_refine_ls_number_parameters     358
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1903
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.74431(10) 0.57932(6) 0.23392(6) 0.0263(4) Uani 0.867(5) 1 d P A 1
N1 N 0.7228(2) 0.78572(14) 0.32481(12) 0.0198(5) Uani 1 1 d . . .
C1 C 0.8564(3) 0.81978(17) 0.35407(14) 0.0193(6) Uani 1 1 d . . .
B1 B 0.6775(3) 0.7059(2) 0.30498(17) 0.0198(7) Uani 1 1 d . A .
H1 H 0.701(3) 0.626(2) 0.1821(18) 0.038(9) Uiso 1 1 d . B 1
Si2 Si 0.86113(11) 0.59620(7) 0.39040(6) 0.0266(4) Uani 0.867(5) 1 d P A 1
N2 N 0.5315(2) 0.71417(14) 0.27272(12) 0.0207(5) Uani 1 1 d . . .
C2 C 0.9556(3) 0.81958(17) 0.31447(15) 0.0212(6) Uani 1 1 d . . .
N3 N 0.7582(2) 0.63294(15) 0.31362(14) 0.0261(6) Uani 1 1 d D . .
C3 C 1.0821(3) 0.85615(18) 0.34307(16) 0.0261(7) Uani 1 1 d . . .
H3 H 1.1516 0.8554 0.3178 0.031 Uiso 1 1 calc R . .
N4 N 0.6426(3) 0.4962(2) 0.2211(2) 0.0698(13) Uani 1 1 d . A 1
H4A H 0.6784 0.4496 0.2155 0.084 Uiso 1 1 calc R A 1
H4B H 0.5544 0.5001 0.2201 0.084 Uiso 1 1 calc R A 1
C4 C 1.1082(3) 0.89362(19) 0.40785(16) 0.0285(7) Uani 1 1 d . . .
H4 H 1.1941 0.9192 0.4261 0.034 Uiso 1 1 calc R . .
N5 N 0.9043(3) 0.54641(19) 0.23224(18) 0.0477(9) Uani 1 1 d . A 1
H5A H 0.9181 0.4956 0.2257 0.057 Uiso 1 1 calc R A 1
H5B H 0.9733 0.5802 0.2379 0.057 Uiso 1 1 calc R A 1
C5 C 1.0090(3) 0.89351(18) 0.44556(15) 0.0261(7) Uani 1 1 d . . .
H5 H 1.0276 0.9195 0.4897 0.031 Uiso 1 1 calc R . .
C6 C 0.8819(3) 0.85624(17) 0.42060(15) 0.0210(6) Uani 1 1 d . . .
C7 C 0.7786(3) 0.85631(18) 0.46603(15) 0.0252(7) Uani 1 1 d . . .
H7 H 0.7043 0.8172 0.4457 0.030 Uiso 1 1 calc R . .
C8 C 0.8468(4) 0.8303(2) 0.54134(17) 0.0391(9) Uani 1 1 d . . .
H8A H 0.9103 0.8718 0.5647 0.059 Uiso 1 1 calc R . .
H8B H 0.8979 0.7808 0.5404 0.059 Uiso 1 1 calc R . .
H8C H 0.7756 0.8217 0.5670 0.059 Uiso 1 1 calc R . .
C9 C 0.7114(4) 0.9377(2) 0.46751(18) 0.0344(8) Uani 1 1 d . . .
H9A H 0.7827 0.9773 0.4862 0.052 Uiso 1 1 calc R . .
H9B H 0.6464 0.9352 0.4974 0.052 Uiso 1 1 calc R . .
H9C H 0.6621 0.9527 0.4199 0.052 Uiso 1 1 calc R . .
C10 C 0.9259(3) 0.78414(19) 0.24145(15) 0.0250(7) Uani 1 1 d . . .
H10 H 0.8701 0.7349 0.2418 0.030 Uiso 1 1 calc R . .
C11 C 1.0555(3) 0.7602(2) 0.21822(18) 0.0359(8) Uani 1 1 d . . .
H11A H 1.1059 0.8080 0.2108 0.054 Uiso 1 1 calc R . .
H11B H 1.0290 0.7299 0.1745 0.054 Uiso 1 1 calc R . .
H11C H 1.1144 0.7272 0.2545 0.054 Uiso 1 1 calc R . .
C12 C 0.8385(4) 0.8415(2) 0.18784(17) 0.0379(9) Uani 1 1 d . . .
H12A H 0.7522 0.8530 0.2010 0.057 Uiso 1 1 calc R . .
H12B H 0.8180 0.8170 0.1413 0.057 Uiso 1 1 calc R . .
H12C H 0.8896 0.8910 0.1870 0.057 Uiso 1 1 calc R . .
C13 C 0.4269(3) 0.65808(17) 0.24059(15) 0.0205(6) Uani 1 1 d . . .
C14 C 0.3677(3) 0.66306(18) 0.16855(15) 0.0238(7) Uani 1 1 d . . .
C15 C 0.2607(3) 0.6110(2) 0.13951(17) 0.0302(8) Uani 1 1 d . . .
H15 H 0.2184 0.6139 0.0908 0.036 Uiso 1 1 calc R . .
C16 C 0.2151(3) 0.5555(2) 0.17975(18) 0.0322(8) Uani 1 1 d . . .
H16 H 0.1414 0.5209 0.1590 0.039 Uiso 1 1 calc R . .
C17 C 0.2763(3) 0.5501(2) 0.25028(18) 0.0310(8) Uani 1 1 d . . .
H17 H 0.2455 0.5107 0.2775 0.037 Uiso 1 1 calc R . .
C18 C 0.3824(3) 0.60116(19) 0.28249(16) 0.0255(7) Uani 1 1 d . . .
C19 C 0.4168(3) 0.7209(2) 0.12056(16) 0.0297(7) Uani 1 1 d . . .
H19 H 0.5028 0.7469 0.1482 0.036 Uiso 1 1 calc R . .
C20 C 0.4511(4) 0.6784(2) 0.05805(17) 0.0419(9) Uani 1 1 d . . .
H20A H 0.5120 0.6331 0.0749 0.063 Uiso 1 1 calc R . .
H20B H 0.4975 0.7155 0.0330 0.063 Uiso 1 1 calc R . .
H20C H 0.3659 0.6593 0.0263 0.063 Uiso 1 1 calc R . .
C21 C 0.3096(4) 0.7862(2) 0.0940(2) 0.0464(10) Uani 1 1 d . . .
H21A H 0.2254 0.7622 0.0653 0.070 Uiso 1 1 calc R . .
H21B H 0.3466 0.8244 0.0659 0.070 Uiso 1 1 calc R . .
H21C H 0.2884 0.8135 0.1340 0.070 Uiso 1 1 calc R . .
C22 C 0.4494(4) 0.5947(2) 0.36014(17) 0.0387(9) Uani 1 1 d . . .
H22 H 0.5509 0.5994 0.3652 0.046 Uiso 1 1 calc R . .
C23 C 0.4262(5) 0.5144(3) 0.3915(2) 0.0681(15) Uani 1 1 d . . .
H23A H 0.3290 0.5091 0.3919 0.102 Uiso 1 1 calc R . .
H23B H 0.4835 0.5108 0.4394 0.102 Uiso 1 1 calc R . .
H23C H 0.4514 0.4716 0.3631 0.102 Uiso 1 1 calc R . .
C24 C 0.4090(5) 0.6636(3) 0.4015(2) 0.0631(13) Uani 1 1 d . . .
H24A H 0.4388 0.7138 0.3848 0.095 Uiso 1 1 calc R . .
H24B H 0.4535 0.6569 0.4513 0.095 Uiso 1 1 calc R . .
H24C H 0.3087 0.6641 0.3949 0.095 Uiso 1 1 calc R . .
C25 C 0.6084(3) 0.83668(18) 0.30539(16) 0.0256(7) Uani 1 1 d . . .
H25 H 0.6102 0.8925 0.3130 0.031 Uiso 1 1 calc R . .
C26 C 0.4972(3) 0.79459(18) 0.27465(16) 0.0272(7) Uani 1 1 d . . .
H26 H 0.4078 0.8161 0.2567 0.033 Uiso 1 1 calc R . .
C27 C 0.7945(4) 0.6315(3) 0.4642(2) 0.0553(11) Uani 1 1 d . A 1
H27A H 0.7673 0.6874 0.4568 0.083 Uiso 1 1 calc R A 1
H27B H 0.8664 0.6263 0.5078 0.083 Uiso 1 1 calc R A 1
H27C H 0.7143 0.5995 0.4673 0.083 Uiso 1 1 calc R A 1
C28 C 1.0415(4) 0.6305(3) 0.4053(2) 0.0571(12) Uani 1 1 d . A 1
H28A H 1.0766 0.6176 0.3644 0.086 Uiso 1 1 calc R A 1
H28B H 1.0981 0.6040 0.4467 0.086 Uiso 1 1 calc R A 1
H28C H 1.0453 0.6881 0.4127 0.086 Uiso 1 1 calc R A 1
C29 C 0.8564(5) 0.4860(2) 0.3925(2) 0.0589(12) Uani 1 1 d . A 1
H29A H 0.7607 0.4681 0.3843 0.088 Uiso 1 1 calc R A 1
H29B H 0.9088 0.4672 0.4384 0.088 Uiso 1 1 calc R A 1
H29C H 0.8973 0.4646 0.3560 0.088 Uiso 1 1 calc R A 1
Si1A Si 0.7836(16) 0.5486(6) 0.2678(9) 0.090(5) Uiso 0.133(5) 1 d PD A 2
Si2A Si 0.8255(14) 0.6293(10) 0.4054(2) 0.071(4) Uiso 0.133(5) 1 d PD A 2


_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 N5 1.703(3) . ?
Si1 N4 1.711(3) . ?
Si1 N3 1.787(3) . ?
Si1 H1 1.28(4) . ?
N1 C25 1.406(4) . ?
N1 C1 1.439(3) . ?
N1 B1 1.441(4) . ?
C1 C2 1.405(4) . ?
C1 C6 1.413(4) . ?
B1 N2 1.451(4) . ?
B1 N3 1.456(4) . ?
Si2 N3 1.723(3) . ?
Si2 C27 1.840(5) . ?
Si2 C28 1.849(4) . ?
Si2 C29 1.855(4) . ?
N2 C26 1.399(4) . ?
N2 C13 1.436(3) . ?
C2 C3 1.396(4) . ?
C2 C10 1.518(4) . ?
N3 Si1A 1.734(3) . ?
N3 Si2A 1.769(3) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.524(4) . ?
C7 C9 1.529(5) . ?
C7 C8 1.537(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.531(4) . ?
C10 C12 1.536(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.400(4) . ?
C13 C18 1.406(4) . ?
C14 C15 1.394(4) . ?
C14 C19 1.520(4) . ?
C15 C16 1.373(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 C22 1.516(4) . ?
C19 C20 1.534(5) . ?
C19 C21 1.535(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.527(6) . ?
C22 C23 1.527(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.333(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
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 . ?

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
N5 Si1 N4 105.07(17) . . ?
N5 Si1 N3 108.05(15) . . ?
N4 Si1 N3 117.24(17) . . ?
N5 Si1 H1 108.8(15) . . ?
N4 Si1 H1 108.3(15) . . ?
N3 Si1 H1 109.1(16) . . ?
C25 N1 C1 118.7(2) . . ?
C25 N1 B1 108.3(2) . . ?
C1 N1 B1 132.8(2) . . ?
C2 C1 C6 121.6(3) . . ?
C2 C1 N1 119.3(2) . . ?
C6 C1 N1 118.9(3) . . ?
N1 B1 N2 104.2(2) . . ?
N1 B1 N3 128.7(3) . . ?
N2 B1 N3 127.1(3) . . ?
N3 Si2 C27 108.88(16) . . ?
N3 Si2 C28 112.20(16) . . ?
C27 Si2 C28 107.6(2) . . ?
N3 Si2 C29 111.43(18) . . ?
C27 Si2 C29 106.8(2) . . ?
C28 Si2 C29 109.7(2) . . ?
C26 N2 C13 119.4(2) . . ?
C26 N2 B1 108.0(2) . . ?
C13 N2 B1 132.6(2) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 C10 120.2(3) . . ?
C1 C2 C10 121.8(2) . . ?
B1 N3 Si2 126.9(2) . . ?
B1 N3 Si1A 140.9(7) . . ?
Si2 N3 Si1A 91.8(6) . . ?
B1 N3 Si2A 102.2(6) . . ?
Si2 N3 Si2A 25.0(6) . . ?
Si1A N3 Si2A 115.9(7) . . ?
B1 N3 Si1 113.6(2) . . ?
Si2 N3 Si1 119.46(15) . . ?
Si1A N3 Si1 28.2(6) . . ?
Si2A N3 Si1 144.0(6) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
Si1 N4 H4A 120.0 . . ?
Si1 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
Si1 N5 H5A 120.0 . . ?
Si1 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C7 118.9(3) . . ?
C1 C6 C7 123.4(3) . . ?
C6 C7 C9 112.1(3) . . ?
C6 C7 C8 111.2(3) . . ?
C9 C7 C8 109.2(3) . . ?
C6 C7 H7 108.0 . . ?
C9 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C11 113.8(3) . . ?
C2 C10 C12 110.6(3) . . ?
C11 C10 C12 110.0(3) . . ?
C2 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 121.3(3) . . ?
C14 C13 N2 119.3(3) . . ?
C18 C13 N2 119.4(2) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C19 118.7(3) . . ?
C13 C14 C19 123.2(3) . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 118.0(3) . . ?
C17 C18 C22 121.0(3) . . ?
C13 C18 C22 121.1(3) . . ?
C14 C19 C20 111.8(3) . . ?
C14 C19 C21 111.4(3) . . ?
C20 C19 C21 109.6(3) . . ?
C14 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 112.0(3) . . ?
C18 C22 C23 113.4(3) . . ?
C24 C22 C23 111.7(4) . . ?
C18 C22 H22 106.4 . . ?
C24 C22 H22 106.4 . . ?
C23 C22 H22 106.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N1 109.5(3) . . ?
C26 C25 H25 125.3 . . ?
N1 C25 H25 125.3 . . ?
C25 C26 N2 110.1(3) . . ?
C25 C26 H26 125.0 . . ?
N2 C26 H26 125.0 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_compound8
_database_code_depnum_ccdc_archive 'CCDC 1429711'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H46 B Cl2 N3 Si2'
_chemical_formula_weight         574.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   10.1620(6)
_cell_length_b                   16.8562(8)
_cell_length_c                   19.2329(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3294.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   'SCALE3 ABSPACK'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55301
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7508
_reflns_number_gt                5443
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The positional and atomic displacement parameter for the hydride atom were
 freely refined isotropically. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1181P)²+2.5616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(12)
_refine_ls_number_reflns         7508
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.2101
_refine_ls_wR_factor_gt          0.1821
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.33605(15) 0.38145(9) 0.75371(8) 0.0609(4) Uani 1 1 d . . .
Si1 Si 0.51053(13) 0.42851(7) 0.76875(6) 0.0333(3) Uani 1 1 d . . .
N1 N 0.5028(3) 0.51648(19) 0.81282(17) 0.0260(7) Uani 1 1 d . . .
C1 C 0.8220(4) 0.4956(2) 0.8038(2) 0.0283(9) Uani 1 1 d . . .
B1 B 0.6008(4) 0.5281(2) 0.8675(2) 0.0229(9) Uani 1 1 d . . .
H1 H 0.581(4) 0.377(2) 0.810(2) 0.021(10) Uiso 1 1 d . . .
Cl2 Cl 0.59300(17) 0.43841(11) 0.67163(9) 0.0724(5) Uani 1 1 d . . .
Si2 Si 0.37888(12) 0.58743(7) 0.79345(6) 0.0301(3) Uani 1 1 d . . .
N2 N 0.7407(3) 0.51956(19) 0.86156(18) 0.0252(7) Uani 1 1 d . . .
C2 C 0.8431(4) 0.5493(2) 0.7493(2) 0.0309(9) Uani 1 1 d . . .
N3 N 0.5804(3) 0.54906(18) 0.94039(16) 0.0223(7) Uani 1 1 d . . .
C3 C 0.9277(5) 0.5255(3) 0.6959(3) 0.0425(11) Uani 1 1 d . . .
H3 H 0.9428 0.5602 0.6578 0.051 Uiso 1 1 calc R . .
C4 C 0.9896(5) 0.4527(3) 0.6975(3) 0.0471(12) Uani 1 1 d . . .
H4 H 1.0487 0.4384 0.6613 0.057 Uiso 1 1 calc R . .
C5 C 0.9665(5) 0.4012(3) 0.7505(3) 0.0435(12) Uani 1 1 d . . .
H5 H 1.0091 0.3510 0.7506 0.052 Uiso 1 1 calc R . .
C6 C 0.8812(4) 0.4207(2) 0.8049(2) 0.0329(9) Uani 1 1 d . . .
C7 C 0.7772(5) 0.6300(2) 0.7489(2) 0.0327(9) Uani 1 1 d . . .
H7 H 0.6880 0.6232 0.7701 0.039 Uiso 1 1 calc R . .
C8 C 0.8515(5) 0.6874(3) 0.7939(3) 0.0448(12) Uani 1 1 d . . .
H8A H 0.8042 0.7381 0.7956 0.067 Uiso 1 1 calc R . .
H8B H 0.9395 0.6960 0.7745 0.067 Uiso 1 1 calc R . .
H8C H 0.8593 0.6658 0.8410 0.067 Uiso 1 1 calc R . .
C9 C 0.7570(6) 0.6646(3) 0.6769(3) 0.0522(14) Uani 1 1 d . . .
H9A H 0.7056 0.6275 0.6486 0.078 Uiso 1 1 calc R . .
H9B H 0.8428 0.6736 0.6549 0.078 Uiso 1 1 calc R . .
H9C H 0.7097 0.7151 0.6806 0.078 Uiso 1 1 calc R . .
C10 C 0.8582(5) 0.3622(2) 0.8634(3) 0.0384(11) Uani 1 1 d . . .
H10 H 0.7827 0.3823 0.8918 0.046 Uiso 1 1 calc R . .
C11 C 0.9779(6) 0.3560(3) 0.9116(3) 0.0567(15) Uani 1 1 d . . .
H11A H 0.9998 0.4088 0.9296 0.085 Uiso 1 1 calc R . .
H11B H 1.0530 0.3350 0.8855 0.085 Uiso 1 1 calc R . .
H11C H 0.9574 0.3204 0.9504 0.085 Uiso 1 1 calc R . .
C12 C 0.8218(5) 0.2797(3) 0.8371(3) 0.0443(12) Uani 1 1 d . . .
H12A H 0.9008 0.2531 0.8195 0.066 Uiso 1 1 calc R . .
H12B H 0.7570 0.2844 0.7996 0.066 Uiso 1 1 calc R . .
H12C H 0.7843 0.2486 0.8753 0.066 Uiso 1 1 calc R . .
C13 C 0.4628(4) 0.5552(2) 0.98053(19) 0.0247(8) Uani 1 1 d . . .
C14 C 0.4261(4) 0.6281(3) 1.0095(2) 0.0283(9) Uani 1 1 d . . .
C15 C 0.3070(4) 0.6320(3) 1.0461(2) 0.0358(10) Uani 1 1 d . . .
H15 H 0.2788 0.6811 1.0652 0.043 Uiso 1 1 calc R . .
C16 C 0.2307(4) 0.5654(3) 1.0547(2) 0.0387(11) Uani 1 1 d . . .
H16 H 0.1498 0.5689 1.0793 0.046 Uiso 1 1 calc R . .
C17 C 0.2711(5) 0.4931(3) 1.0276(2) 0.0375(11) Uani 1 1 d . . .
H17 H 0.2172 0.4477 1.0342 0.045 Uiso 1 1 calc R . .
C18 C 0.3880(4) 0.4854(2) 0.9912(2) 0.0302(9) Uani 1 1 d . . .
C19 C 0.5135(4) 0.7017(2) 1.0061(2) 0.0298(9) Uani 1 1 d . . .
H19 H 0.5821 0.6925 0.9698 0.036 Uiso 1 1 calc R . .
C20 C 0.4367(5) 0.7774(3) 0.9866(3) 0.0404(11) Uani 1 1 d . . .
H20A H 0.3696 0.7880 1.0221 0.061 Uiso 1 1 calc R . .
H20B H 0.3940 0.7700 0.9414 0.061 Uiso 1 1 calc R . .
H20C H 0.4976 0.8224 0.9840 0.061 Uiso 1 1 calc R . .
C21 C 0.5834(5) 0.7146(3) 1.0759(2) 0.0405(11) Uani 1 1 d . . .
H21A H 0.6394 0.6688 1.0862 0.061 Uiso 1 1 calc R . .
H21B H 0.5177 0.7208 1.1128 0.061 Uiso 1 1 calc R . .
H21C H 0.6376 0.7626 1.0732 0.061 Uiso 1 1 calc R . .
C22 C 0.4345(5) 0.4055(2) 0.9659(2) 0.0341(10) Uani 1 1 d . . .
H22 H 0.4810 0.4149 0.9208 0.041 Uiso 1 1 calc R . .
C23 C 0.3250(6) 0.3451(3) 0.9512(3) 0.0554(14) Uani 1 1 d . . .
H23A H 0.2655 0.3664 0.9157 0.083 Uiso 1 1 calc R . .
H23B H 0.2755 0.3350 0.9940 0.083 Uiso 1 1 calc R . .
H23C H 0.3640 0.2955 0.9345 0.083 Uiso 1 1 calc R . .
C24 C 0.5358(5) 0.3702(3) 1.0157(3) 0.0444(12) Uani 1 1 d . . .
H24A H 0.4930 0.3570 1.0599 0.067 Uiso 1 1 calc R . .
H24B H 0.6061 0.4089 1.0240 0.067 Uiso 1 1 calc R . .
H24C H 0.5733 0.3220 0.9953 0.067 Uiso 1 1 calc R . .
C25 C 0.7048(4) 0.5522(2) 0.9724(2) 0.0252(8) Uani 1 1 d . . .
H25 H 0.7202 0.5649 1.0199 0.030 Uiso 1 1 calc R . .
C26 C 0.7976(4) 0.5345(2) 0.9261(2) 0.0255(8) Uani 1 1 d . . .
H26 H 0.8892 0.5325 0.9356 0.031 Uiso 1 1 calc R . .
C27 C 0.4443(5) 0.6884(3) 0.8129(3) 0.0400(11) Uani 1 1 d . . .
H27A H 0.5055 0.7045 0.7761 0.060 Uiso 1 1 calc R . .
H27B H 0.4905 0.6876 0.8576 0.060 Uiso 1 1 calc R . .
H27C H 0.3712 0.7263 0.8152 0.060 Uiso 1 1 calc R . .
C28 C 0.2244(5) 0.5691(3) 0.8424(3) 0.0412(11) Uani 1 1 d . . .
H28A H 0.2398 0.5780 0.8920 0.062 Uiso 1 1 calc R . .
H28B H 0.1958 0.5142 0.8350 0.062 Uiso 1 1 calc R . .
H28C H 0.1558 0.6055 0.8259 0.062 Uiso 1 1 calc R . .
C29 C 0.3406(5) 0.5838(3) 0.6987(2) 0.0411(11) Uani 1 1 d . . .
H29A H 0.3058 0.5313 0.6868 0.062 Uiso 1 1 calc R . .
H29B H 0.4210 0.5938 0.6719 0.062 Uiso 1 1 calc R . .
H29C H 0.2748 0.6243 0.6875 0.062 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 1.9639(19) . ?
Si1 N1 1.710(3) . ?
Si1 Cl2 2.054(2) . ?
Si1 H1 1.37(4) . ?
N1 B1 1.463(6) . ?
N1 Si2 1.776(3) . ?
C1 C6 1.399(6) . ?
C1 C2 1.399(6) . ?
C1 N2 1.442(5) . ?
B1 N2 1.433(6) . ?
B1 N3 1.460(6) . ?
Si2 C28 1.856(5) . ?
Si2 C29 1.865(5) . ?
Si2 C27 1.866(5) . ?
N2 C26 1.392(5) . ?
C2 C3 1.399(6) . ?
C2 C7 1.517(6) . ?
N3 C25 1.408(5) . ?
N3 C13 1.426(5) . ?
C3 C4 1.379(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.360(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(6) . ?
C5 H5 0.9500 . ?
C6 C10 1.515(7) . ?
C7 C8 1.503(6) . ?
C7 C9 1.516(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.526(6) . ?
C10 C11 1.532(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.400(6) . ?
C13 C18 1.417(6) . ?
C14 C15 1.402(6) . ?
C14 C19 1.526(6) . ?
C15 C16 1.374(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(7) . ?
C17 H17 0.9500 . ?
C18 C22 1.508(6) . ?
C19 C21 1.534(6) . ?
C19 C20 1.543(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.528(7) . ?
C22 C23 1.534(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.331(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 Cl1 112.45(14) . . ?
N1 Si1 Cl2 113.52(14) . . ?
Cl1 Si1 Cl2 105.50(8) . . ?
N1 Si1 H1 106.7(17) . . ?
Cl1 Si1 H1 107.3(17) . . ?
Cl2 Si1 H1 111.3(17) . . ?
B1 N1 Si1 116.2(3) . . ?
B1 N1 Si2 123.0(3) . . ?
Si1 N1 Si2 120.8(2) . . ?
C6 C1 C2 121.9(4) . . ?
C6 C1 N2 119.1(4) . . ?
C2 C1 N2 118.9(4) . . ?
N2 B1 N3 104.1(3) . . ?
N2 B1 N1 127.2(4) . . ?
N3 B1 N1 128.7(4) . . ?
N1 Si2 C28 112.4(2) . . ?
N1 Si2 C29 109.31(18) . . ?
C28 Si2 C29 108.3(2) . . ?
N1 Si2 C27 108.7(2) . . ?
C28 Si2 C27 110.6(2) . . ?
C29 Si2 C27 107.5(2) . . ?
C26 N2 B1 108.8(3) . . ?
C26 N2 C1 120.0(3) . . ?
B1 N2 C1 131.1(4) . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 C7 121.6(4) . . ?
C1 C2 C7 121.1(4) . . ?
C25 N3 C13 120.9(3) . . ?
C25 N3 B1 107.5(3) . . ?
C13 N3 B1 131.0(3) . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 117.9(4) . . ?
C5 C6 C10 119.8(4) . . ?
C1 C6 C10 122.2(4) . . ?
C8 C7 C9 110.3(4) . . ?
C8 C7 C2 110.7(4) . . ?
C9 C7 C2 114.2(4) . . ?
C8 C7 H7 107.1 . . ?
C9 C7 H7 107.1 . . ?
C2 C7 H7 107.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 112.6(4) . . ?
C6 C10 C11 111.8(4) . . ?
C12 C10 C11 109.3(4) . . ?
C6 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.0(4) . . ?
C14 C13 N3 120.1(3) . . ?
C18 C13 N3 117.9(3) . . ?
C13 C14 C15 118.0(4) . . ?
C13 C14 C19 122.8(3) . . ?
C15 C14 C19 119.1(4) . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 117.1(4) . . ?
C17 C18 C22 121.1(4) . . ?
C13 C18 C22 121.8(4) . . ?
C14 C19 C21 110.4(3) . . ?
C14 C19 C20 112.8(4) . . ?
C21 C19 C20 109.2(4) . . ?
C14 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 110.9(4) . . ?
C18 C22 C23 115.1(4) . . ?
C24 C22 C23 110.3(4) . . ?
C18 C22 H22 106.7 . . ?
C24 C22 H22 106.7 . . ?
C23 C22 H22 106.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 109.6(3) . . ?
C26 C25 H25 125.2 . . ?
N3 C25 H25 125.2 . . ?
C25 C26 N2 110.1(3) . . ?
C25 C26 H26 125.0 . . ?
N2 C26 H26 125.0 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.084
