# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1963423'
loop_
_audit_author_name
_audit_author_address
'Shenglai Yao'
;Technische Universitaet Berlin
Germany
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H56 B10 N4 O2 Si2'
_chemical_formula_weight         717.10

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0023(5)
_cell_length_b                   18.1200(8)
_cell_length_c                   19.4694(9)
_cell_angle_alpha                97.894(4)
_cell_angle_beta                 110.964(4)
_cell_angle_gamma                98.644(3)
_cell_volume                     4461.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5963
_cell_measurement_theta_min      3.1230
_cell_measurement_theta_max      73.0990

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.964
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_T_min  0.04778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31323
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         67.488
_diffrn_reflns_theta_full        67.488
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16084
_reflns_number_gt                9735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16084
_refine_ls_number_parameters     961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si3 Si 0.14624(6) 0.41273(5) 0.28445(4) 0.0376(2) Uani 1 1 d . . . . .
Si2 Si 0.13282(7) 0.12529(5) 0.31949(4) 0.0396(2) Uani 1 1 d . . . . .
Si1 Si -0.01103(6) 0.18097(5) 0.22092(4) 0.0378(2) Uani 1 1 d . . . . .
Si4 Si 0.23708(6) 0.41179(5) 0.18505(4) 0.0386(2) Uani 1 1 d . . . . .
O4 O 0.18079(15) 0.36199(11) 0.35501(10) 0.0398(5) Uani 1 1 d . . . . .
O2 O 0.01370(16) 0.21665(11) 0.14966(10) 0.0390(5) Uani 1 1 d . . . . .
O3 O 0.23566(15) 0.46703(12) 0.26283(11) 0.0439(5) Uani 1 1 d . . . . .
N6 N 0.15286(19) 0.49819(14) 0.35938(13) 0.0419(6) Uani 1 1 d . . . . .
O1 O 0.01516(16) 0.09824(12) 0.24589(11) 0.0476(6) Uani 1 1 d . . . . .
N2 N -0.12131(18) 0.20744(14) 0.24509(13) 0.0407(6) Uani 1 1 d . . . . .
N1 N -0.14437(19) 0.12692(14) 0.14578(13) 0.0410(6) Uani 1 1 d . . . . .
N5 N 0.02067(18) 0.44885(14) 0.25617(13) 0.0400(6) Uani 1 1 d . . . . .
N4 N 0.2136(2) 0.06609(14) 0.29132(13) 0.0405(6) Uani 1 1 d . . . . .
N3 N 0.1178(2) 0.03078(15) 0.35137(13) 0.0437(7) Uani 1 1 d . . . . .
N8 N 0.37872(19) 0.42035(14) 0.20962(12) 0.0397(6) Uani 1 1 d . . . . .
N7 N 0.2897(2) 0.49565(14) 0.15138(13) 0.0441(7) Uani 1 1 d . . . . .
C4 C 0.1786(2) 0.28628(17) 0.35247(15) 0.0377(7) Uani 1 1 d . . . . .
C5 C 0.0864(2) 0.27552(17) 0.15151(15) 0.0382(7) Uani 1 1 d . . . . .
C7 C 0.1058(2) 0.26655(16) 0.07827(15) 0.0374(7) Uani 1 1 d . . . . .
C6 C 0.1359(2) 0.34117(16) 0.20122(15) 0.0389(7) Uani 1 1 d . . . . .
C3 C 0.1161(2) 0.22443(17) 0.30240(15) 0.0384(7) Uani 1 1 d . . . . .
C2 C 0.2557(2) 0.27224(17) 0.42611(15) 0.0402(8) Uani 1 1 d . . . . .
C54 C 0.3859(2) 0.48198(17) 0.17900(15) 0.0411(8) Uani 1 1 d . . . . .
C9 C -0.1944(2) 0.15726(17) 0.18361(16) 0.0409(7) Uani 1 1 d . . . . .
C24 C 0.1832(2) 0.00950(18) 0.32081(15) 0.0425(8) Uani 1 1 d . . . . .
C8 C 0.1892(2) 0.34342(16) 0.07930(15) 0.0391(7) Uani 1 1 d . . . . .
C25 C 0.2212(2) -0.06388(18) 0.32374(16) 0.0443(8) Uani 1 1 d . . . . .
C1 C 0.2403(2) 0.17822(18) 0.42408(16) 0.0440(8) Uani 1 1 d . . . . .
C39 C 0.0612(2) 0.50717(17) 0.31656(16) 0.0408(7) Uani 1 1 d . . . . .
C61 C 0.4658(2) 0.39003(19) 0.25938(16) 0.0459(8) Uani 1 1 d . . . . .
C55 C 0.4809(3) 0.52299(18) 0.17246(16) 0.0453(8) Uani 1 1 d . . . . .
C16 C -0.1404(2) 0.24473(18) 0.31128(16) 0.0425(8) Uani 1 1 d . . . . .
C19 C -0.2443(2) 0.2724(2) 0.28819(17) 0.0519(9) Uani 1 1 d . . . . .
H19A H -0.251318 0.298680 0.246469 0.078 Uiso 1 1 calc R U . . .
H19B H -0.244574 0.307528 0.331099 0.078 Uiso 1 1 calc R U . . .
H19C H -0.303104 0.228408 0.272345 0.078 Uiso 1 1 calc R U . . .
C30 C 0.1711(3) -0.12910(19) 0.26922(18) 0.0502(9) Uani 1 1 d . . . . .
H30 H 0.108962 -0.129188 0.227876 0.060 Uiso 1 1 calc R U . . .
C10 C -0.3114(3) 0.14145(19) 0.16008(17) 0.0469(8) Uani 1 1 d . . . . .
C46 C -0.0855(2) 0.43603(17) 0.19400(17) 0.0456(8) Uani 1 1 d . . . . .
C17 C -0.0509(2) 0.31371(19) 0.35468(17) 0.0491(9) Uani 1 1 d . . . . .
H17A H 0.015284 0.296786 0.373255 0.074 Uiso 1 1 calc R U . . .
H17B H -0.063375 0.339632 0.397298 0.074 Uiso 1 1 calc R U . . .
H17C H -0.047241 0.349015 0.321380 0.074 Uiso 1 1 calc R U . . .
C32 C 0.2657(3) 0.13529(18) 0.20963(17) 0.0500(8) Uani 1 1 d . . . . .
H32A H 0.192974 0.130357 0.175386 0.075 Uiso 1 1 calc R U . . .
H32B H 0.311514 0.140187 0.181695 0.075 Uiso 1 1 calc R U . . .
H32C H 0.286364 0.180699 0.249715 0.075 Uiso 1 1 calc R U . . .
C48 C -0.1151(2) 0.35335(18) 0.15182(17) 0.0498(9) Uani 1 1 d . . . . .
H48A H -0.064669 0.344265 0.129083 0.075 Uiso 1 1 calc R U . . .
H48B H -0.185440 0.343298 0.112310 0.075 Uiso 1 1 calc R U . . .
H48C H -0.114262 0.319312 0.186945 0.075 Uiso 1 1 calc R U . . .
C26 C 0.3106(3) -0.06493(19) 0.38482(18) 0.0541(9) Uani 1 1 d . . . . .
H26 H 0.344972 -0.020457 0.423333 0.065 Uiso 1 1 calc R U . . .
C40 C 0.0135(2) 0.57409(18) 0.32979(18) 0.0477(9) Uani 1 1 d . . . . .
B14 B 0.0424(3) 0.2884(2) -0.06764(19) 0.0519(10) Uani 1 1 d . . . . .
H14 H -0.019261 0.298926 -0.118633 0.062 Uiso 1 1 calc R U . . .
C31 C 0.2755(3) 0.0654(2) 0.24366(18) 0.0543(9) Uani 1 1 d . . . . .
C35 C 0.0424(3) -0.0192(2) 0.3717(2) 0.0567(10) Uani 1 1 d . . . . .
B15 B 0.0786(3) 0.1982(2) -0.06450(19) 0.0475(10) Uani 1 1 d . . . . .
H15 H 0.040725 0.148864 -0.113587 0.057 Uiso 1 1 calc R U . . .
B18 B 0.1166(3) 0.1848(2) 0.02923(18) 0.0429(9) Uani 1 1 d . . . . .
H18 H 0.103927 0.127009 0.042867 0.051 Uiso 1 1 calc R U . . .
B10 B 0.3512(3) 0.2280(2) 0.41850(19) 0.0424(9) Uani 1 1 d . . . . .
H10 H 0.369049 0.218842 0.366687 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3004(3) -0.19527(19) 0.3342(2) 0.0624(11) Uani 1 1 d . . . . .
H28 H 0.328141 -0.240012 0.337102 0.075 Uiso 1 1 calc R U . . .
C66 C 0.2993(3) 0.5892(2) 0.0689(2) 0.0663(11) Uani 1 1 d . . . . .
H66A H 0.375469 0.607667 0.092253 0.100 Uiso 1 1 calc R U . . .
H66B H 0.266513 0.629755 0.048469 0.100 Uiso 1 1 calc R U . . .
H66C H 0.281859 0.544876 0.028160 0.100 Uiso 1 1 calc R U . . .
C56 C 0.5066(3) 0.4953(2) 0.11239(17) 0.0520(9) Uani 1 1 d . . . . .
H56 H 0.462527 0.450972 0.076513 0.062 Uiso 1 1 calc R U . . .
C49 C -0.1703(2) 0.4500(2) 0.2253(2) 0.0583(10) Uani 1 1 d . . . . .
H49A H -0.158056 0.429126 0.270797 0.087 Uiso 1 1 calc R U . . .
H49B H -0.239732 0.424760 0.187363 0.087 Uiso 1 1 calc R U . . .
H49C H -0.166487 0.504939 0.237464 0.087 Uiso 1 1 calc R U . . .
C64 C 0.4173(3) 0.3391(2) 0.29785(18) 0.0553(9) Uani 1 1 d . . . . .
H64A H 0.389011 0.369246 0.328701 0.083 Uiso 1 1 calc R U . . .
H64B H 0.470467 0.315720 0.329978 0.083 Uiso 1 1 calc R U . . .
H64C H 0.360572 0.299097 0.260051 0.083 Uiso 1 1 calc R U . . .
C15 C -0.3683(3) 0.1848(2) 0.11360(18) 0.0574(10) Uani 1 1 d . . . . .
H15A H -0.332866 0.224825 0.098953 0.069 Uiso 1 1 calc R U . . .
C18 C -0.1429(3) 0.1889(2) 0.36258(18) 0.0568(10) Uani 1 1 d . . . . .
H18A H -0.198145 0.143350 0.334323 0.085 Uiso 1 1 calc R U . . .
H18B H -0.157206 0.213115 0.405027 0.085 Uiso 1 1 calc R U . . .
H18C H -0.075107 0.174238 0.381437 0.085 Uiso 1 1 calc R U . . .
B1 B 0.3957(3) 0.2092(3) 0.56972(19) 0.0561(12) Uani 1 1 d . . . . .
H1 H 0.444522 0.188202 0.619395 0.067 Uiso 1 1 calc R U . . .
C29 C 0.2108(3) -0.1951(2) 0.2742(2) 0.0572(10) Uani 1 1 d . . . . .
H29 H 0.175950 -0.239879 0.236211 0.069 Uiso 1 1 calc R U . . .
B17 B 0.2284(3) 0.2583(2) 0.08572(19) 0.0418(9) Uani 1 1 d . . . . .
H17 H 0.289799 0.249167 0.137614 0.050 Uiso 1 1 calc R U . . .
C45 C -0.0376(3) 0.5768(2) 0.3790(2) 0.0615(10) Uani 1 1 d . . . . .
H45 H -0.045197 0.535383 0.403140 0.074 Uiso 1 1 calc R U . . .
C65 C 0.2589(3) 0.56623(18) 0.12758(18) 0.0547(9) Uani 1 1 d . . . . .
C23 C -0.0920(3) 0.0477(2) 0.06119(19) 0.0605(10) Uani 1 1 d . . . . .
H23A H -0.058148 0.093350 0.050029 0.091 Uiso 1 1 calc R U . . .
H23B H -0.115248 0.005299 0.017811 0.091 Uiso 1 1 calc R U . . .
H23C H -0.042062 0.034277 0.105101 0.091 Uiso 1 1 calc R U . . .
C47 C -0.0851(3) 0.4870(2) 0.13846(19) 0.0634(11) Uani 1 1 d . . . . .
H47A H -0.061744 0.540540 0.165042 0.095 Uiso 1 1 calc R U . . .
H47B H -0.155942 0.478948 0.100078 0.095 Uiso 1 1 calc R U . . .
H47C H -0.037236 0.474586 0.114366 0.095 Uiso 1 1 calc R U . . .
C50 C 0.2323(3) 0.5489(2) 0.42920(19) 0.0596(11) Uani 1 1 d . . . . .
C57 C 0.5948(3) 0.5310(2) 0.1040(2) 0.0615(10) Uani 1 1 d . . . . .
H57 H 0.611145 0.510663 0.062929 0.074 Uiso 1 1 calc R U . . .
B7 B 0.3825(3) 0.3209(2) 0.47551(18) 0.0464(10) Uani 1 1 d . . . . .
H7 H 0.421249 0.372822 0.462513 0.056 Uiso 1 1 calc R U . . .
B19 B 0.0094(3) 0.2299(2) -0.00886(18) 0.0461(9) Uani 1 1 d . . . . .
H19 H -0.073156 0.202126 -0.019928 0.055 Uiso 1 1 calc R U . . .
C41 C 0.0234(3) 0.63430(19) 0.2946(2) 0.0591(10) Uani 1 1 d . . . . .
H41 H 0.058719 0.632489 0.261029 0.071 Uiso 1 1 calc R U . . .
B9 B 0.1953(3) 0.2339(2) 0.47955(19) 0.0500(10) Uani 1 1 d . . . . .
H9 H 0.110047 0.228589 0.468238 0.060 Uiso 1 1 calc R U . . .
B20 B 0.0587(3) 0.3307(2) 0.02449(18) 0.0446(9) Uani 1 1 d . . . . .
H20 H 0.008231 0.369419 0.035679 0.054 Uiso 1 1 calc R U . . .
B12 B 0.2606(3) 0.3159(2) 0.02824(19) 0.0449(9) Uani 1 1 d . . . . .
H12 H 0.343316 0.344910 0.041094 0.054 Uiso 1 1 calc R U . . .
B8 B 0.2840(3) 0.3235(2) 0.51351(18) 0.0497(10) Uani 1 1 d . . . . .
H8 H 0.257809 0.377632 0.525199 0.060 Uiso 1 1 calc R U . . .
C51 C 0.3342(3) 0.5216(2) 0.4450(2) 0.0649(11) Uani 1 1 d . . . . .
H51A H 0.324591 0.469608 0.454155 0.097 Uiso 1 1 calc R U . . .
H51B H 0.389529 0.555617 0.489521 0.097 Uiso 1 1 calc R U . . .
H51C H 0.354121 0.521821 0.401660 0.097 Uiso 1 1 calc R U . . .
C63 C 0.5131(3) 0.3442(3) 0.2122(2) 0.0726(12) Uani 1 1 d . . . . .
H63A H 0.457679 0.304026 0.173506 0.109 Uiso 1 1 calc R U . . .
H63B H 0.566074 0.320969 0.244835 0.109 Uiso 1 1 calc R U . . .
H63C H 0.545836 0.378305 0.188066 0.109 Uiso 1 1 calc R U . . .
C58 C 0.6592(3) 0.5957(2) 0.1543(2) 0.0706(11) Uani 1 1 d . . . . .
H58 H 0.719669 0.620535 0.148478 0.085 Uiso 1 1 calc R U . . .
B3 B 0.3589(3) 0.1601(2) 0.47541(19) 0.0479(10) Uani 1 1 d . . . . .
H3 H 0.382705 0.105361 0.461928 0.057 Uiso 1 1 calc R U . . .
B6 B 0.2923(3) 0.2551(3) 0.57119(19) 0.0558(12) Uani 1 1 d . . . . .
H6 H 0.272131 0.264082 0.622004 0.067 Uiso 1 1 calc R U . . .
B2 B 0.2630(3) 0.1633(2) 0.51382(19) 0.0533(11) Uani 1 1 d . . . . .
H2 H 0.223536 0.111198 0.526128 0.064 Uiso 1 1 calc R U . . .
C11 C -0.3626(3) 0.0832(2) 0.1807(2) 0.0650(11) Uani 1 1 d . . . . .
H11 H -0.323934 0.054165 0.213199 0.078 Uiso 1 1 calc R U . . .
C27 C 0.3498(3) -0.1311(2) 0.3897(2) 0.0644(11) Uani 1 1 d . . . . .
H27 H 0.410915 -0.131754 0.431527 0.077 Uiso 1 1 calc R U . . .
B13 B 0.1555(3) 0.3603(2) -0.01008(19) 0.0496(10) Uani 1 1 d . . . . .
H13 H 0.169139 0.418507 -0.022680 0.060 Uiso 1 1 calc R U . . .
C20 C -0.1861(3) 0.06373(19) 0.07769(18) 0.0523(9) Uani 1 1 d . . . . .
C60 C 0.5458(3) 0.5882(2) 0.22283(19) 0.0592(10) Uani 1 1 d . . . . .
H60 H 0.529531 0.608773 0.263876 0.071 Uiso 1 1 calc R U . . .
B4 B 0.4498(3) 0.2481(2) 0.50928(19) 0.0517(11) Uani 1 1 d . . . . .
H4 H 0.534296 0.252111 0.518715 0.062 Uiso 1 1 calc R U . . .
C14 C -0.4768(3) 0.1697(3) 0.0886(2) 0.0773(14) Uani 1 1 d . . . . .
H14A H -0.515583 0.199965 0.057830 0.093 Uiso 1 1 calc R U . . .
B16 B 0.2148(3) 0.2157(2) -0.00482(19) 0.0460(9) Uani 1 1 d . . . . .
H16 H 0.267451 0.178064 -0.014073 0.055 Uiso 1 1 calc R U . . .
C13 C -0.5275(3) 0.1111(3) 0.1084(3) 0.0860(16) Uani 1 1 d . . . . .
H13A H -0.601761 0.100686 0.090870 0.103 Uiso 1 1 calc R U . . .
B11 B 0.1679(3) 0.2783(2) -0.0657(2) 0.0515(10) Uani 1 1 d . . . . .
H11A H 0.188895 0.281532 -0.115768 0.062 Uiso 1 1 calc R U . . .
C36 C 0.0956(3) -0.0634(2) 0.4310(2) 0.0702(12) Uani 1 1 d . . . . .
H36A H 0.125877 -0.101024 0.409348 0.105 Uiso 1 1 calc R U . . .
H36B H 0.043697 -0.089572 0.447524 0.105 Uiso 1 1 calc R U . . .
H36C H 0.151124 -0.027775 0.474226 0.105 Uiso 1 1 calc R U . . .
C68 C 0.1394(3) 0.5466(2) 0.0946(2) 0.0727(12) Uani 1 1 d . . . . .
H68A H 0.114157 0.504034 0.051179 0.109 Uiso 1 1 calc R U . . .
H68B H 0.113033 0.591160 0.078718 0.109 Uiso 1 1 calc R U . . .
H68C H 0.114240 0.532022 0.132825 0.109 Uiso 1 1 calc R U . . .
C37 C -0.0399(3) -0.0738(2) 0.3015(2) 0.0673(11) Uani 1 1 d . . . . .
H37A H -0.070802 -0.044705 0.263412 0.101 Uiso 1 1 calc R U . . .
H37B H -0.094866 -0.101135 0.314439 0.101 Uiso 1 1 calc R U . . .
H37C H -0.006812 -0.110550 0.281463 0.101 Uiso 1 1 calc R U . . .
C38 C -0.0135(3) 0.0343(2) 0.4041(2) 0.0668(11) Uani 1 1 d . . . . .
H38A H 0.038196 0.071375 0.448130 0.100 Uiso 1 1 calc R U . . .
H38B H -0.064326 0.004371 0.419042 0.100 Uiso 1 1 calc R U . . .
H38C H -0.050010 0.061437 0.365876 0.100 Uiso 1 1 calc R U . . .
C44 C -0.0780(3) 0.6409(3) 0.3931(3) 0.0819(15) Uani 1 1 d . . . . .
H44 H -0.112708 0.643586 0.427005 0.098 Uiso 1 1 calc R U . . .
B5 B 0.4084(3) 0.3081(3) 0.56935(19) 0.0557(12) Uani 1 1 d . . . . .
H5 H 0.465565 0.352194 0.618958 0.067 Uiso 1 1 calc R U . . .
C62 C 0.5501(3) 0.4533(2) 0.3187(2) 0.0799(14) Uani 1 1 d . . . . .
H62A H 0.588370 0.483444 0.294820 0.120 Uiso 1 1 calc R U . . .
H62B H 0.598717 0.431114 0.355880 0.120 Uiso 1 1 calc R U . . .
H62C H 0.517642 0.486357 0.343611 0.120 Uiso 1 1 calc R U . . .
C22 C -0.2602(3) 0.0891(3) 0.01083(19) 0.0853(16) Uani 1 1 d . . . . .
H22A H -0.326074 0.091248 0.017302 0.128 Uiso 1 1 calc R U . . .
H22B H -0.274375 0.052538 -0.035524 0.128 Uiso 1 1 calc R U . . .
H22C H -0.227891 0.139706 0.007734 0.128 Uiso 1 1 calc R U . . .
C33 C 0.3933(3) 0.0709(3) 0.2919(2) 0.0864(15) Uani 1 1 d . . . . .
H33A H 0.417861 0.113931 0.334817 0.130 Uiso 1 1 calc R U . . .
H33B H 0.434523 0.078566 0.261025 0.130 Uiso 1 1 calc R U . . .
H33C H 0.401681 0.023505 0.310160 0.130 Uiso 1 1 calc R U . . .
C34 C 0.2340(5) -0.0036(2) 0.1798(2) 0.0979(18) Uani 1 1 d . . . . .
H34A H 0.247219 -0.049421 0.200021 0.147 Uiso 1 1 calc R U . . .
H34B H 0.269487 0.002778 0.145137 0.147 Uiso 1 1 calc R U . . .
H34C H 0.158514 -0.009045 0.152933 0.147 Uiso 1 1 calc R U . . .
C67 C 0.2978(4) 0.6306(2) 0.1973(2) 0.0833(15) Uani 1 1 d . . . . .
H67A H 0.276631 0.612662 0.236030 0.125 Uiso 1 1 calc R U . . .
H67B H 0.267211 0.674356 0.183816 0.125 Uiso 1 1 calc R U . . .
H67C H 0.374295 0.645843 0.216577 0.125 Uiso 1 1 calc R U . . .
C59 C 0.6338(3) 0.6240(2) 0.2143(2) 0.0711(12) Uani 1 1 d . . . . .
H59 H 0.677709 0.668622 0.249865 0.085 Uiso 1 1 calc R U . . .
C53 C 0.1956(3) 0.5398(3) 0.4935(2) 0.100(2) Uani 1 1 d . . . . .
H53A H 0.131621 0.559334 0.484833 0.150 Uiso 1 1 calc R U . . .
H53B H 0.250450 0.568595 0.541264 0.150 Uiso 1 1 calc R U . . .
H53C H 0.181405 0.485723 0.495663 0.150 Uiso 1 1 calc R U . . .
C42 C -0.0176(3) 0.6973(2) 0.3076(3) 0.0817(14) Uani 1 1 d . . . . .
H42 H -0.011707 0.738095 0.282529 0.098 Uiso 1 1 calc R U . . .
C12 C -0.4727(4) 0.0669(3) 0.1536(3) 0.0825(14) Uani 1 1 d . . . . .
H12A H -0.508977 0.025668 0.166256 0.099 Uiso 1 1 calc R U . . .
C43 C -0.0665(3) 0.7000(2) 0.3569(3) 0.0932(17) Uani 1 1 d . . . . .
H43 H -0.093411 0.743641 0.366628 0.112 Uiso 1 1 calc R U . . .
C52 C 0.2504(4) 0.6314(2) 0.4220(3) 0.124(3) Uani 1 1 d . . . . .
H52A H 0.270491 0.635385 0.379089 0.185 Uiso 1 1 calc R U . . .
H52B H 0.306476 0.662176 0.468060 0.185 Uiso 1 1 calc R U . . .
H52C H 0.185826 0.649960 0.414061 0.185 Uiso 1 1 calc R U . . .
C21 C -0.2391(4) -0.0076(2) 0.0929(3) 0.0949(16) Uani 1 1 d . . . . .
H21A H -0.191436 -0.019958 0.138550 0.142 Uiso 1 1 calc R U . . .
H21B H -0.257256 -0.050112 0.050235 0.142 Uiso 1 1 calc R U . . .
H21C H -0.302898 0.000855 0.099670 0.142 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si3 O3 1.683(3) . ?
Si3 O4 1.724(2) . ?
Si3 C6 1.878(3) . ?
Si3 N5 1.891(2) . ?
Si3 N6 1.943(2) . ?
Si2 O1 1.698(2) . ?
Si2 N4 1.837(2) . ?
Si2 C3 1.905(3) . ?
Si2 N3 1.908(3) . ?
Si2 C1 2.042(3) . ?
Si1 O1 1.690(2) . ?
Si1 O2 1.728(2) . ?
Si1 N2 1.875(2) . ?
Si1 C3 1.876(3) . ?
Si1 N1 1.920(2) . ?
Si4 O3 1.705(2) . ?
Si4 N8 1.842(2) . ?
Si4 N7 1.888(3) . ?
Si4 C6 1.905(4) . ?
Si4 C8 2.070(3) . ?
O4 C4 1.361(3) . ?
O2 C5 1.346(4) . ?
N6 C39 1.305(3) . ?
N6 C50 1.482(4) . ?
N2 C9 1.361(4) . ?
N2 C16 1.500(4) . ?
N1 C9 1.308(4) . ?
N1 C20 1.496(4) . ?
N5 C39 1.350(3) . ?
N5 C46 1.503(3) . ?
N4 C24 1.329(4) . ?
N4 C31 1.479(4) . ?
N3 C24 1.333(4) . ?
N3 C35 1.484(5) . ?
N8 C54 1.344(4) . ?
N8 C61 1.493(3) . ?
N7 C54 1.336(4) . ?
N7 C65 1.490(4) . ?
C4 C3 1.329(4) . ?
C4 C2 1.537(3) . ?
C5 C6 1.337(4) . ?
C5 C7 1.536(4) . ?
C7 C8 1.671(5) . ?
C7 B17 1.701(4) . ?
C7 B18 1.705(4) . ?
C7 B19 1.710(4) . ?
C7 B20 1.719(4) . ?
C2 C1 1.678(4) . ?
C2 B10 1.698(4) . ?
C2 B8 1.699(4) . ?
C2 B7 1.711(5) . ?
C2 B9 1.712(5) . ?
C54 C55 1.479(5) . ?
C9 C10 1.503(4) . ?
C24 C25 1.505(4) . ?
C8 B20 1.716(4) . ?
C8 B13 1.716(4) . ?
C8 B17 1.719(4) . ?
C8 B12 1.720(5) . ?
C25 C30 1.374(4) . ?
C25 C26 1.389(4) . ?
C1 B3 1.712(4) . ?
C1 B9 1.721(4) . ?
C1 B10 1.721(5) . ?
C1 B2 1.728(5) . ?
C39 C40 1.505(4) . ?
C61 C64 1.496(5) . ?
C61 C62 1.515(5) . ?
C61 C63 1.538(4) . ?
C55 C60 1.381(5) . ?
C55 C56 1.394(4) . ?
C16 C18 1.521(5) . ?
C16 C17 1.525(5) . ?
C16 C19 1.544(4) . ?
C30 C29 1.393(4) . ?
C10 C11 1.373(6) . ?
C10 C15 1.393(5) . ?
C46 C47 1.517(5) . ?
C46 C48 1.524(4) . ?
C46 C49 1.553(5) . ?
C32 C31 1.510(5) . ?
C26 C27 1.394(4) . ?
C40 C41 1.381(5) . ?
C40 C45 1.387(5) . ?
B14 B20 1.770(5) . ?
B14 B13 1.780(6) . ?
B14 B11 1.782(6) . ?
B14 B15 1.785(5) . ?
B14 B19 1.792(6) . ?
C31 C34 1.511(5) . ?
C31 C33 1.559(5) . ?
C35 C37 1.528(5) . ?
C35 C36 1.531(5) . ?
C35 C38 1.538(4) . ?
B15 B18 1.771(5) . ?
B15 B11 1.777(6) . ?
B15 B19 1.785(5) . ?
B15 B16 1.794(5) . ?
B18 B16 1.780(6) . ?
B18 B17 1.780(5) . ?
B18 B19 1.790(4) . ?
B10 B3 1.756(5) . ?
B10 B4 1.757(4) . ?
B10 B7 1.781(5) . ?
C28 C27 1.369(5) . ?
C28 C29 1.376(4) . ?
C66 C65 1.523(5) . ?
C56 C57 1.380(5) . ?
C15 C14 1.389(5) . ?
B1 B5 1.775(6) . ?
B1 B4 1.777(6) . ?
B1 B3 1.779(5) . ?
B1 B2 1.780(6) . ?
B1 B6 1.781(5) . ?
B17 B16 1.755(5) . ?
B17 B12 1.757(6) . ?
C45 C44 1.401(5) . ?
C65 C68 1.526(5) . ?
C65 C67 1.530(4) . ?
C23 C20 1.521(5) . ?
C50 C52 1.512(6) . ?
C50 C51 1.521(4) . ?
C50 C53 1.534(6) . ?
C57 C58 1.371(5) . ?
B7 B8 1.785(6) . ?
B7 B5 1.786(5) . ?
B7 B4 1.797(4) . ?
B19 B20 1.792(5) . ?
C41 C42 1.385(4) . ?
B9 B6 1.760(5) . ?
B9 B2 1.768(5) . ?
B9 B8 1.769(6) . ?
B20 B13 1.764(6) . ?
B12 B13 1.761(5) . ?
B12 B16 1.776(5) . ?
B12 B11 1.786(5) . ?
B8 B6 1.774(6) . ?
B8 B5 1.780(5) . ?
C58 C59 1.393(5) . ?
B3 B2 1.760(6) . ?
B3 B4 1.760(6) . ?
B6 B2 1.771(6) . ?
B6 B5 1.775(7) . ?
C11 C12 1.407(6) . ?
B13 B11 1.783(5) . ?
C20 C21 1.511(6) . ?
C20 C22 1.524(5) . ?
C60 C59 1.379(6) . ?
B4 B5 1.791(5) . ?
C14 C13 1.364(7) . ?
B16 B11 1.777(5) . ?
C13 C12 1.378(7) . ?
C44 C43 1.380(7) . ?
C42 C43 1.365(7) . ?

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
O3 Si3 O4 122.45(10) . . ?
O3 Si3 C6 83.85(13) . . ?
O4 Si3 C6 101.37(11) . . ?
O3 Si3 N5 110.12(11) . . ?
O4 Si3 N5 122.11(12) . . ?
C6 Si3 N5 106.88(11) . . ?
O3 Si3 N6 90.47(11) . . ?
O4 Si3 N6 87.95(10) . . ?
C6 Si3 N6 170.64(12) . . ?
N5 Si3 N6 68.11(9) . . ?
O1 Si2 N4 103.44(11) . . ?
O1 Si2 C3 82.46(11) . . ?
N4 Si2 C3 128.47(14) . . ?
O1 Si2 N3 93.18(11) . . ?
N4 Si2 N3 70.24(11) . . ?
C3 Si2 N3 161.28(13) . . ?
O1 Si2 C1 158.34(11) . . ?
N4 Si2 C1 97.96(11) . . ?
C3 Si2 C1 86.88(12) . . ?
N3 Si2 C1 90.91(12) . . ?
O1 Si1 O2 125.16(10) . . ?
O1 Si1 N2 111.45(13) . . ?
O2 Si1 N2 118.13(10) . . ?
O1 Si1 C3 83.53(11) . . ?
O2 Si1 C3 100.53(13) . . ?
N2 Si1 C3 109.06(11) . . ?
O1 Si1 N1 90.24(11) . . ?
O2 Si1 N1 86.89(11) . . ?
N2 Si1 N1 68.87(10) . . ?
C3 Si1 N1 172.19(14) . . ?
O3 Si4 N8 101.51(10) . . ?
O3 Si4 N7 93.97(11) . . ?
N8 Si4 N7 70.41(11) . . ?
O3 Si4 C6 82.46(12) . . ?
N8 Si4 C6 131.96(11) . . ?
N7 Si4 C6 157.63(10) . . ?
O3 Si4 C8 162.08(11) . . ?
N8 Si4 C8 96.34(11) . . ?
N7 Si4 C8 90.48(12) . . ?
C6 Si4 C8 86.83(13) . . ?
C4 O4 Si3 131.35(17) . . ?
C5 O2 Si1 131.42(17) . . ?
Si3 O3 Si4 103.93(12) . . ?
C39 N6 C50 129.5(2) . . ?
C39 N6 Si3 91.24(17) . . ?
C50 N6 Si3 137.93(19) . . ?
Si1 O1 Si2 104.08(12) . . ?
C9 N2 C16 125.5(3) . . ?
C9 N2 Si1 92.09(17) . . ?
C16 N2 Si1 139.77(18) . . ?
C9 N1 C20 129.0(3) . . ?
C9 N1 Si1 91.80(18) . . ?
C20 N1 Si1 138.27(19) . . ?
C39 N5 C46 125.3(2) . . ?
C39 N5 Si3 92.12(16) . . ?
C46 N5 Si3 142.31(18) . . ?
C24 N4 C31 127.8(2) . . ?
C24 N4 Si2 92.39(19) . . ?
C31 N4 Si2 139.0(2) . . ?
C24 N3 C35 127.3(3) . . ?
C24 N3 Si2 89.2(2) . . ?
C35 N3 Si2 139.56(18) . . ?
C54 N8 C61 127.9(3) . . ?
C54 N8 Si4 92.26(17) . . ?
C61 N8 Si4 138.2(2) . . ?
C54 N7 C65 128.0(3) . . ?
C54 N7 Si4 90.5(2) . . ?
C65 N7 Si4 138.9(2) . . ?
C3 C4 O4 132.0(2) . . ?
C3 C4 C2 116.0(3) . . ?
O4 C4 C2 111.6(2) . . ?
C6 C5 O2 132.2(3) . . ?
C6 C5 C7 116.0(3) . . ?
O2 C5 C7 111.5(2) . . ?
C5 C7 C8 110.6(2) . . ?
C5 C7 B17 116.5(2) . . ?
C8 C7 B17 61.30(19) . . ?
C5 C7 B18 126.7(3) . . ?
C8 C7 B18 112.5(2) . . ?
B17 C7 B18 63.02(19) . . ?
C5 C7 B19 123.9(3) . . ?
C8 C7 B19 112.5(2) . . ?
B17 C7 B19 115.0(2) . . ?
B18 C7 B19 63.22(17) . . ?
C5 C7 B20 113.0(2) . . ?
C8 C7 B20 60.79(19) . . ?
B17 C7 B20 113.0(3) . . ?
B18 C7 B20 114.7(2) . . ?
B19 C7 B20 63.02(19) . . ?
C5 C6 Si3 149.3(3) . . ?
C5 C6 Si4 120.2(2) . . ?
Si3 C6 Si4 89.74(13) . . ?
C4 C3 Si1 148.0(2) . . ?
C4 C3 Si2 120.47(19) . . ?
Si1 C3 Si2 89.89(14) . . ?
C4 C2 C1 109.8(2) . . ?
C4 C2 B10 115.9(2) . . ?
C1 C2 B10 61.30(19) . . ?
C4 C2 B8 125.4(2) . . ?
C1 C2 B8 111.9(2) . . ?
B10 C2 B8 114.4(2) . . ?
C4 C2 B7 126.8(3) . . ?
C1 C2 B7 112.7(2) . . ?
B10 C2 B7 63.00(19) . . ?
B8 C2 B7 63.1(2) . . ?
C4 C2 B9 113.3(2) . . ?
C1 C2 B9 61.0(2) . . ?
B10 C2 B9 112.9(2) . . ?
B8 C2 B9 62.5(2) . . ?
B7 C2 B9 114.6(2) . . ?
N7 C54 N8 106.8(3) . . ?
N7 C54 C55 126.8(3) . . ?
N8 C54 C55 126.2(3) . . ?
N1 C9 N2 107.1(3) . . ?
N1 C9 C10 125.4(3) . . ?
N2 C9 C10 127.5(3) . . ?
N4 C24 N3 108.1(2) . . ?
N4 C24 C25 126.1(3) . . ?
N3 C24 C25 125.6(3) . . ?
C7 C8 B20 61.00(19) . . ?
C7 C8 B13 109.3(2) . . ?
B20 C8 B13 61.9(2) . . ?
C7 C8 B17 60.22(19) . . ?
B20 C8 B17 112.3(2) . . ?
B13 C8 B17 111.7(2) . . ?
C7 C8 B12 108.9(2) . . ?
B20 C8 B12 112.4(2) . . ?
B13 C8 B12 61.65(19) . . ?
B17 C8 B12 61.4(2) . . ?
C7 C8 Si4 105.59(18) . . ?
B20 C8 Si4 114.89(18) . . ?
B13 C8 Si4 134.5(2) . . ?
B17 C8 Si4 110.60(17) . . ?
B12 C8 Si4 130.6(2) . . ?
C30 C25 C26 119.3(3) . . ?
C30 C25 C24 122.9(2) . . ?
C26 C25 C24 117.8(3) . . ?
C2 C1 B3 108.5(3) . . ?
C2 C1 B9 60.5(2) . . ?
B3 C1 B9 111.7(2) . . ?
C2 C1 B10 59.93(19) . . ?
B3 C1 B10 61.5(2) . . ?
B9 C1 B10 111.4(3) . . ?
C2 C1 B2 109.0(2) . . ?
B3 C1 B2 61.5(2) . . ?
B9 C1 B2 61.69(19) . . ?
B10 C1 B2 111.7(3) . . ?
C2 C1 Si2 106.31(16) . . ?
B3 C1 Si2 130.45(19) . . ?
B9 C1 Si2 115.87(19) . . ?
B10 C1 Si2 110.7(2) . . ?
B2 C1 Si2 134.3(3) . . ?
N6 C39 N5 108.0(2) . . ?
N6 C39 C40 125.6(3) . . ?
N5 C39 C40 126.3(2) . . ?
N8 C61 C64 105.7(3) . . ?
N8 C61 C62 111.7(3) . . ?
C64 C61 C62 108.6(3) . . ?
N8 C61 C63 110.2(2) . . ?
C64 C61 C63 110.3(3) . . ?
C62 C61 C63 110.3(3) . . ?
C60 C55 C56 117.8(4) . . ?
C60 C55 C54 123.2(3) . . ?
C56 C55 C54 119.0(3) . . ?
N2 C16 C18 109.8(2) . . ?
N2 C16 C17 108.5(3) . . ?
C18 C16 C17 109.1(3) . . ?
N2 C16 C19 112.8(2) . . ?
C18 C16 C19 108.3(3) . . ?
C17 C16 C19 108.2(2) . . ?
C25 C30 C29 120.4(3) . . ?
C11 C10 C15 120.0(3) . . ?
C11 C10 C9 121.2(3) . . ?
C15 C10 C9 118.7(3) . . ?
N5 C46 C47 111.6(3) . . ?
N5 C46 C48 108.3(2) . . ?
C47 C46 C48 108.1(3) . . ?
N5 C46 C49 111.5(3) . . ?
C47 C46 C49 109.0(2) . . ?
C48 C46 C49 108.3(3) . . ?
C25 C26 C27 120.1(3) . . ?
C41 C40 C45 119.7(3) . . ?
C41 C40 C39 119.9(3) . . ?
C45 C40 C39 120.3(3) . . ?
B20 B14 B13 59.6(2) . . ?
B20 B14 B11 107.7(2) . . ?
B13 B14 B11 60.1(2) . . ?
B20 B14 B15 107.8(2) . . ?
B13 B14 B15 107.6(3) . . ?
B11 B14 B15 59.7(2) . . ?
B20 B14 B19 60.4(2) . . ?
B13 B14 B19 108.1(2) . . ?
B11 B14 B19 108.0(3) . . ?
B15 B14 B19 59.9(2) . . ?
N4 C31 C32 106.5(2) . . ?
N4 C31 C34 112.6(3) . . ?
C32 C31 C34 107.7(3) . . ?
N4 C31 C33 110.8(3) . . ?
C32 C31 C33 108.6(3) . . ?
C34 C31 C33 110.4(3) . . ?
N3 C35 C37 110.3(3) . . ?
N3 C35 C36 113.0(3) . . ?
C37 C35 C36 110.7(3) . . ?
N3 C35 C38 105.7(3) . . ?
C37 C35 C38 108.0(3) . . ?
C36 C35 C38 108.9(3) . . ?
B18 B15 B11 108.1(3) . . ?
B18 B15 B19 60.43(19) . . ?
B11 B15 B19 108.5(3) . . ?
B18 B15 B14 108.4(2) . . ?
B11 B15 B14 60.0(2) . . ?
B19 B15 B14 60.3(2) . . ?
B18 B15 B16 59.9(2) . . ?
B11 B15 B16 59.7(2) . . ?
B19 B15 B16 108.2(2) . . ?
B14 B15 B16 107.6(3) . . ?
C7 B18 B15 104.5(2) . . ?
C7 B18 B16 104.3(3) . . ?
B15 B18 B16 60.7(2) . . ?
C7 B18 B17 58.38(17) . . ?
B15 B18 B17 107.3(3) . . ?
B16 B18 B17 59.1(2) . . ?
C7 B18 B19 58.50(17) . . ?
B15 B18 B19 60.2(2) . . ?
B16 B18 B19 108.6(3) . . ?
B17 B18 B19 107.4(2) . . ?
C2 B10 C1 58.77(18) . . ?
C2 B10 B3 105.5(3) . . ?
C1 B10 B3 59.0(2) . . ?
C2 B10 B4 105.8(2) . . ?
C1 B10 B4 106.6(3) . . ?
B3 B10 B4 60.1(2) . . ?
C2 B10 B7 58.86(18) . . ?
C1 B10 B7 107.3(2) . . ?
B3 B10 B7 109.1(3) . . ?
B4 B10 B7 61.02(18) . . ?
C27 C28 C29 120.1(3) . . ?
C57 C56 C55 121.3(3) . . ?
C14 C15 C10 120.1(4) . . ?
B5 B1 B4 60.6(2) . . ?
B5 B1 B3 107.4(3) . . ?
B4 B1 B3 59.3(2) . . ?
B5 B1 B2 107.7(2) . . ?
B4 B1 B2 107.2(2) . . ?
B3 B1 B2 59.3(2) . . ?
B5 B1 B6 59.9(2) . . ?
B4 B1 B6 107.9(3) . . ?
B3 B1 B6 106.7(2) . . ?
B2 B1 B6 59.7(2) . . ?
C28 C29 C30 120.0(3) . . ?
C7 B17 C8 58.48(17) . . ?
C7 B17 B16 105.5(2) . . ?
C8 B17 B16 106.9(2) . . ?
C7 B17 B12 105.8(2) . . ?
C8 B17 B12 59.31(19) . . ?
B16 B17 B12 60.7(2) . . ?
C7 B17 B18 58.60(18) . . ?
C8 B17 B18 106.7(2) . . ?
B16 B17 B18 60.4(2) . . ?
B12 B17 B18 109.1(2) . . ?
C40 C45 C44 119.7(4) . . ?
N7 C65 C66 112.8(3) . . ?
N7 C65 C68 104.7(3) . . ?
C66 C65 C68 110.1(3) . . ?
N7 C65 C67 108.8(3) . . ?
C66 C65 C67 111.1(3) . . ?
C68 C65 C67 109.1(3) . . ?
N6 C50 C52 112.3(3) . . ?
N6 C50 C51 107.4(2) . . ?
C52 C50 C51 109.1(4) . . ?
N6 C50 C53 108.0(3) . . ?
C52 C50 C53 111.0(4) . . ?
C51 C50 C53 109.0(3) . . ?
C58 C57 C56 120.6(4) . . ?
C2 B7 B10 58.14(18) . . ?
C2 B7 B8 58.1(2) . . ?
B10 B7 B8 106.4(3) . . ?
C2 B7 B5 103.9(3) . . ?
B10 B7 B5 106.5(3) . . ?
B8 B7 B5 59.8(2) . . ?
C2 B7 B4 103.6(3) . . ?
B10 B7 B4 58.83(18) . . ?
B8 B7 B4 107.2(3) . . ?
B5 B7 B4 60.0(2) . . ?
C7 B19 B15 103.8(2) . . ?
C7 B19 B18 58.27(16) . . ?
B15 B19 B18 59.40(19) . . ?
C7 B19 B20 58.76(17) . . ?
B15 B19 B20 106.8(3) . . ?
B18 B19 B20 107.2(2) . . ?
C7 B19 B14 104.1(3) . . ?
B15 B19 B14 59.9(2) . . ?
B18 B19 B14 107.2(3) . . ?
B20 B19 B14 59.2(2) . . ?
C40 C41 C42 120.8(4) . . ?
C2 B9 C1 58.51(19) . . ?
C2 B9 B6 105.0(3) . . ?
C1 B9 B6 106.5(2) . . ?
C2 B9 B2 105.6(3) . . ?
C1 B9 B2 59.35(18) . . ?
B6 B9 B2 60.3(2) . . ?
C2 B9 B8 58.4(2) . . ?
C1 B9 B8 106.6(3) . . ?
B6 B9 B8 60.4(2) . . ?
B2 B9 B8 108.7(3) . . ?
C8 B20 C7 58.21(17) . . ?
C8 B20 B13 59.1(2) . . ?
C7 B20 B13 104.9(2) . . ?
C8 B20 B14 106.4(3) . . ?
C7 B20 B14 104.6(2) . . ?
B13 B20 B14 60.5(2) . . ?
C8 B20 B19 106.5(2) . . ?
C7 B20 B19 58.23(18) . . ?
B13 B20 B19 108.8(3) . . ?
B14 B20 B19 60.4(2) . . ?
C8 B12 B17 59.24(19) . . ?
C8 B12 B13 59.06(19) . . ?
B17 B12 B13 107.9(3) . . ?
C8 B12 B16 105.9(3) . . ?
B17 B12 B16 59.6(2) . . ?
B13 B12 B16 108.3(3) . . ?
C8 B12 B11 105.9(3) . . ?
B17 B12 B11 107.3(3) . . ?
B13 B12 B11 60.36(19) . . ?
B16 B12 B11 59.9(2) . . ?
C2 B8 B9 59.1(2) . . ?
C2 B8 B6 105.0(3) . . ?
B9 B8 B6 59.6(2) . . ?
C2 B8 B5 104.7(2) . . ?
B9 B8 B5 107.4(3) . . ?
B6 B8 B5 59.9(2) . . ?
C2 B8 B7 58.75(19) . . ?
B9 B8 B7 108.3(2) . . ?
B6 B8 B7 108.3(2) . . ?
B5 B8 B7 60.1(2) . . ?
C57 C58 C59 118.5(4) . . ?
C1 B3 B10 59.51(19) . . ?
C1 B3 B2 59.68(19) . . ?
B10 B3 B2 108.6(2) . . ?
C1 B3 B4 106.9(2) . . ?
B10 B3 B4 60.0(2) . . ?
B2 B3 B4 108.9(3) . . ?
C1 B3 B1 106.9(2) . . ?
B10 B3 B1 108.2(3) . . ?
B2 B3 B1 60.4(2) . . ?
B4 B3 B1 60.3(2) . . ?
B9 B6 B2 60.10(19) . . ?
B9 B6 B8 60.1(2) . . ?
B2 B6 B8 108.4(2) . . ?
B9 B6 B5 108.1(3) . . ?
B2 B6 B5 108.1(3) . . ?
B8 B6 B5 60.2(2) . . ?
B9 B6 B1 108.2(2) . . ?
B2 B6 B1 60.2(2) . . ?
B8 B6 B1 108.3(3) . . ?
B5 B6 B1 59.9(2) . . ?
C1 B2 B3 58.77(19) . . ?
C1 B2 B9 58.96(18) . . ?
B3 B2 B9 107.2(3) . . ?
C1 B2 B6 105.7(3) . . ?
B3 B2 B6 107.9(3) . . ?
B9 B2 B6 59.6(2) . . ?
C1 B2 B1 106.2(3) . . ?
B3 B2 B1 60.3(2) . . ?
B9 B2 B1 107.8(3) . . ?
B6 B2 B1 60.2(2) . . ?
C10 C11 C12 119.6(4) . . ?
C28 C27 C26 120.1(3) . . ?
C8 B13 B12 59.29(19) . . ?
C8 B13 B20 59.0(2) . . ?
B12 B13 B20 108.2(3) . . ?
C8 B13 B14 106.0(3) . . ?
B12 B13 B14 108.6(3) . . ?
B20 B13 B14 59.9(2) . . ?
C8 B13 B11 106.2(2) . . ?
B12 B13 B11 60.51(19) . . ?
B20 B13 B11 107.9(3) . . ?
B14 B13 B11 60.0(2) . . ?
N1 C20 C21 110.8(3) . . ?
N1 C20 C23 106.5(3) . . ?
C21 C20 C23 108.9(3) . . ?
N1 C20 C22 110.1(3) . . ?
C21 C20 C22 111.5(4) . . ?
C23 C20 C22 109.0(3) . . ?
C59 C60 C55 120.9(3) . . ?
B10 B4 B3 59.9(2) . . ?
B10 B4 B1 108.2(3) . . ?
B3 B4 B1 60.4(2) . . ?
B10 B4 B5 107.3(2) . . ?
B3 B4 B5 107.5(3) . . ?
B1 B4 B5 59.6(2) . . ?
B10 B4 B7 60.15(18) . . ?
B3 B4 B7 108.2(2) . . ?
B1 B4 B7 108.2(3) . . ?
B5 B4 B7 59.70(19) . . ?
C13 C14 C15 119.8(4) . . ?
B17 B16 B12 59.7(2) . . ?
B17 B16 B11 107.8(2) . . ?
B12 B16 B11 60.3(2) . . ?
B17 B16 B18 60.5(2) . . ?
B12 B16 B18 108.3(2) . . ?
B11 B16 B18 107.7(3) . . ?
B17 B16 B15 107.4(3) . . ?
B12 B16 B15 107.8(2) . . ?
B11 B16 B15 59.7(2) . . ?
B18 B16 B15 59.4(2) . . ?
C14 C13 C12 121.1(4) . . ?
B15 B11 B16 60.7(2) . . ?
B15 B11 B14 60.2(2) . . ?
B16 B11 B14 108.5(3) . . ?
B15 B11 B13 107.9(3) . . ?
B16 B11 B13 107.3(3) . . ?
B14 B11 B13 59.9(2) . . ?
B15 B11 B12 108.1(3) . . ?
B16 B11 B12 59.8(2) . . ?
B14 B11 B12 107.5(3) . . ?
B13 B11 B12 59.14(19) . . ?
C43 C44 C45 119.0(4) . . ?
B6 B5 B1 60.2(2) . . ?
B6 B5 B8 59.9(2) . . ?
B1 B5 B8 108.3(3) . . ?
B6 B5 B7 108.3(3) . . ?
B1 B5 B7 108.8(2) . . ?
B8 B5 B7 60.1(2) . . ?
B6 B5 B4 107.5(3) . . ?
B1 B5 B4 59.8(2) . . ?
B8 B5 B4 107.7(2) . . ?
B7 B5 B4 60.29(19) . . ?
C60 C59 C58 120.9(4) . . ?
C43 C42 C41 119.2(4) . . ?
C13 C12 C11 119.5(5) . . ?
C42 C43 C44 121.7(4) . . ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.046



# SQUEEZE RESULTS (Version =  40618)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.430 1.087 0.759 372 52 ' '
2 0.570 0.913 0.241 371 52 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1963424'
loop_
_audit_author_name
_audit_author_address
'Shenglai Yao'
;Technische Universitaet Berlin
Germany
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H74 B10 N6 Si2'
_chemical_formula_weight         923.43

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.3688(2)
_cell_length_b                   16.3773(2)
_cell_length_c                   20.0064(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.4510(10)
_cell_angle_gamma                90
_cell_volume                     5329.29(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13314
_cell_measurement_theta_min      3.2740
_cell_measurement_theta_max      73.5780

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.896
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_T_min  0.39146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36977
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.497
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_full        67.498
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9584
_reflns_number_gt                7942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+1.7081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9584
_refine_ls_number_parameters     629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.30643(2) 0.21900(3) 0.06272(2) 0.02095(11) Uani 1 1 d . . . . .
N1 N 0.29665(8) 0.12573(8) 0.11321(7) 0.0243(3) Uani 1 1 d . . . . .
C1 C 0.29434(9) 0.17088(10) 0.16876(8) 0.0244(3) Uani 1 1 d . . . . .
B1 B 0.49832(12) 0.14164(12) 0.10395(11) 0.0324(4) Uani 1 1 d . . . . .
H1 H 0.4788 0.0937 0.1388 0.039 Uiso 1 1 calc R U . . .
N3 N 0.37964(9) 0.22367(9) -0.15874(7) 0.0287(3) Uani 1 1 d . . . . .
Si2 Si 0.37048(3) 0.26327(3) -0.07309(2) 0.02297(11) Uani 1 1 d . . . . .
N2 N 0.30853(8) 0.24835(8) 0.15333(6) 0.0234(3) Uani 1 1 d . . . . .
C2 C 0.18450(10) 0.23465(10) 0.03485(8) 0.0240(3) Uani 1 1 d . . . . .
B2 B 0.50664(11) 0.24477(13) 0.12770(10) 0.0290(4) Uani 1 1 d . . . . .
H2 H 0.4925 0.2654 0.1785 0.035 Uiso 1 1 calc R U . . .
C3 C 0.29082(10) 0.25456(10) -0.02404(8) 0.0256(3) Uani 1 1 d . . . . .
B3 B 0.48132(11) 0.30522(12) 0.05547(9) 0.0268(4) Uani 1 1 d . . . . .
H3 H 0.4496 0.3656 0.0577 0.032 Uiso 1 1 calc R U . . .
N4 N 0.38813(8) 0.34976(8) -0.12753(7) 0.0248(3) Uani 1 1 d . . . . .
C4 C 0.38777(9) 0.30011(11) -0.18068(8) 0.0254(3) Uani 1 1 d . . . . .
B4 B 0.46823(12) 0.13860(12) 0.01650(11) 0.0311(4) Uani 1 1 d . . . . .
H4 H 0.4278 0.0889 -0.0072 0.037 Uiso 1 1 calc R U . . .
N5 N 0.20033(8) 0.25804(9) -0.03046(7) 0.0249(3) Uani 1 1 d . . . . .
C5 C 0.43212(9) 0.21369(10) 0.06575(8) 0.0242(3) Uani 1 1 d . . . . .
B5 B 0.57263(13) 0.12179(14) 0.04732(12) 0.0371(5) Uani 1 1 d . . . . .
H5 H 0.6023 0.0605 0.0444 0.045 Uiso 1 1 calc R U . . .
N6 N 0.11596(8) 0.22730(10) 0.05954(7) 0.0303(3) Uani 1 1 d . . . . .
C6 C 0.46308(10) 0.23816(10) -0.01003(8) 0.0255(3) Uani 1 1 d . . . . .
B6 B 0.54807(12) 0.18338(14) -0.02529(11) 0.0341(4) Uani 1 1 d . . . . .
H6 H 0.5611 0.1631 -0.0765 0.041 Uiso 1 1 calc R U . . .
C7 C 0.27929(10) 0.14109(11) 0.23650(8) 0.0285(3) Uani 1 1 d . . . . .
B7 B 0.55623(12) 0.28702(13) -0.00114(10) 0.0317(4) Uani 1 1 d . . . . .
H7 H 0.5745 0.3353 -0.0362 0.038 Uiso 1 1 calc R U . . .
C8 C 0.20226(11) 0.14905(13) 0.25893(9) 0.0359(4) Uani 1 1 d . . . . .
H8 H 0.1574 0.1696 0.2295 0.043 Uiso 1 1 calc R U . . .
B8 B 0.58656(12) 0.29080(13) 0.08724(10) 0.0319(4) Uani 1 1 d . . . . .
H8A H 0.6254 0.3416 0.1110 0.038 Uiso 1 1 calc R U . . .
C9 C 0.19096(13) 0.12707(14) 0.32415(10) 0.0429(5) Uani 1 1 d . . . . .
H9 H 0.1383 0.1325 0.3394 0.051 Uiso 1 1 calc R U . . .
B9 B 0.59707(12) 0.18832(14) 0.11665(11) 0.0341(4) Uani 1 1 d . . . . .
H9A H 0.6434 0.1712 0.1599 0.041 Uiso 1 1 calc R U . . .
C10 C 0.25599(14) 0.09742(14) 0.36696(10) 0.0457(5) Uani 1 1 d . . . . .
H10 H 0.2482 0.0831 0.4118 0.055 Uiso 1 1 calc R U . . .
B10 B 0.62755(12) 0.21430(14) 0.03713(11) 0.0360(5) Uani 1 1 d . . . . .
H10A H 0.6937 0.2144 0.0278 0.043 Uiso 1 1 calc R U . . .
C11 C 0.33252(13) 0.08840(13) 0.34494(10) 0.0443(5) Uani 1 1 d . . . . .
H11 H 0.3770 0.0674 0.3745 0.053 Uiso 1 1 calc R U . . .
C12 C 0.34440(11) 0.10993(12) 0.27969(9) 0.0350(4) Uani 1 1 d . . . . .
H12 H 0.3969 0.1034 0.2645 0.042 Uiso 1 1 calc R U . . .
C13 C 0.30617(10) 0.32301(10) 0.19587(8) 0.0282(3) Uani 1 1 d . . . . .
C14 C 0.21675(12) 0.34616(13) 0.20237(10) 0.0384(4) Uani 1 1 d . . . . .
H14A H 0.1857 0.3483 0.1576 0.058 Uiso 1 1 calc R U . . .
H14B H 0.2151 0.3998 0.2239 0.058 Uiso 1 1 calc R U . . .
H14C H 0.1922 0.3052 0.2298 0.058 Uiso 1 1 calc R U . . .
C15 C 0.34664(11) 0.39175(11) 0.16008(9) 0.0335(4) Uani 1 1 d . . . . .
H15A H 0.4055 0.3806 0.1608 0.050 Uiso 1 1 calc R U . . .
H15B H 0.3389 0.4436 0.1831 0.050 Uiso 1 1 calc R U . . .
H15C H 0.3215 0.3953 0.1134 0.050 Uiso 1 1 calc R U . . .
C16 C 0.35333(13) 0.31233(13) 0.26589(9) 0.0389(4) Uani 1 1 d . . . . .
H16A H 0.3225 0.2760 0.2928 0.058 Uiso 1 1 calc R U . . .
H16B H 0.3603 0.3656 0.2881 0.058 Uiso 1 1 calc R U . . .
H16C H 0.4074 0.2886 0.2616 0.058 Uiso 1 1 calc R U . . .
C17 C 0.26884(11) 0.04002(11) 0.10073(9) 0.0317(4) Uani 1 1 d . . . . .
C18 C 0.33148(14) -0.02028(12) 0.13489(12) 0.0484(5) Uani 1 1 d . . . . .
H18A H 0.3847 -0.0120 0.1179 0.073 Uiso 1 1 calc R U . . .
H18B H 0.3125 -0.0762 0.1251 0.073 Uiso 1 1 calc R U . . .
H18C H 0.3374 -0.0113 0.1836 0.073 Uiso 1 1 calc R U . . .
C19 C 0.18419(13) 0.02603(13) 0.12454(11) 0.0442(5) Uani 1 1 d . . . . .
H19A H 0.1897 0.0237 0.1738 0.066 Uiso 1 1 calc R U . . .
H19B H 0.1613 -0.0256 0.1061 0.066 Uiso 1 1 calc R U . . .
H19C H 0.1474 0.0710 0.1090 0.066 Uiso 1 1 calc R U . . .
C20 C 0.26197(12) 0.02674(12) 0.02485(10) 0.0388(4) Uani 1 1 d . . . . .
H20A H 0.2235 0.0666 0.0024 0.058 Uiso 1 1 calc R U . . .
H20B H 0.2418 -0.0286 0.0142 0.058 Uiso 1 1 calc R U . . .
H20C H 0.3162 0.0337 0.0092 0.058 Uiso 1 1 calc R U . . .
C21 C 0.03637(10) 0.23615(13) 0.02327(9) 0.0353(4) Uani 1 1 d . . . . .
C22 C 0.00665(12) 0.17978(15) -0.02667(10) 0.0431(5) Uani 1 1 d . . . . .
C23 C -0.07351(13) 0.18756(17) -0.05731(11) 0.0554(6) Uani 1 1 d . . . . .
H23 H -0.0931 0.1507 -0.0921 0.066 Uiso 1 1 calc R U . . .
C24 C -0.12509(14) 0.24751(19) -0.03836(14) 0.0654(8) Uani 1 1 d . . . . .
H24 H -0.1791 0.2530 -0.0609 0.078 Uiso 1 1 calc R U . . .
C25 C -0.09786(13) 0.29959(17) 0.01357(15) 0.0611(7) Uani 1 1 d . . . . .
H25 H -0.1342 0.3395 0.0280 0.073 Uiso 1 1 calc R U . . .
C26 C -0.01740(11) 0.29444(14) 0.04531(11) 0.0436(5) Uani 1 1 d . . . . .
C27 C 0.00848(13) 0.34763(15) 0.10509(13) 0.0524(6) Uani 1 1 d . . . . .
H27A H 0.0391 0.3948 0.0909 0.079 Uiso 1 1 calc R U . . .
H27B H 0.0436 0.3162 0.1387 0.079 Uiso 1 1 calc R U . . .
H27C H -0.0403 0.3666 0.1247 0.079 Uiso 1 1 calc R U . . .
C28 C 0.05674(14) 0.10723(16) -0.04296(12) 0.0533(6) Uani 1 1 d . . . . .
H28A H 0.0638 0.0705 -0.0041 0.080 Uiso 1 1 calc R U . . .
H28B H 0.1107 0.1256 -0.0537 0.080 Uiso 1 1 calc R U . . .
H28C H 0.0284 0.0783 -0.0817 0.080 Uiso 1 1 calc R U . . .
C29 C 0.15379(10) 0.31474(12) -0.07424(9) 0.0303(4) Uani 1 1 d . . . . .
C30 C 0.12541(12) 0.29328(14) -0.14017(10) 0.0423(5) Uani 1 1 d . . . . .
C31 C 0.07963(13) 0.35113(17) -0.18124(12) 0.0562(6) Uani 1 1 d . . . . .
H31 H 0.0605 0.3377 -0.2265 0.067 Uiso 1 1 calc R U . . .
C32 C 0.06245(14) 0.42670(17) -0.15635(14) 0.0608(7) Uani 1 1 d . . . . .
H32 H 0.0301 0.4644 -0.1841 0.073 Uiso 1 1 calc R U . . .
C33 C 0.09137(13) 0.44805(15) -0.09223(13) 0.0522(6) Uani 1 1 d . . . . .
H33 H 0.0791 0.5006 -0.0758 0.063 Uiso 1 1 calc R U . . .
C34 C 0.13857(11) 0.39409(12) -0.05042(10) 0.0373(4) Uani 1 1 d . . . . .
C35 C 0.17572(14) 0.42318(13) 0.01694(11) 0.0462(5) Uani 1 1 d . . . . .
H35A H 0.2355 0.4272 0.0173 0.069 Uiso 1 1 calc R U . . .
H35B H 0.1627 0.3845 0.0516 0.069 Uiso 1 1 calc R U . . .
H35C H 0.1533 0.4770 0.0261 0.069 Uiso 1 1 calc R U . . .
C36 C 0.14240(18) 0.21176(17) -0.16807(11) 0.0622(7) Uani 1 1 d . . . . .
H36A H 0.1909 0.1879 -0.1421 0.093 Uiso 1 1 calc R U . . .
H36B H 0.1526 0.2176 -0.2152 0.093 Uiso 1 1 calc R U . . .
H36C H 0.0949 0.1760 -0.1654 0.093 Uiso 1 1 calc R U . . .
C37 C 0.39339(10) 0.32678(11) -0.25099(8) 0.0279(3) Uani 1 1 d . . . . .
C38 C 0.46904(11) 0.33199(13) -0.27580(9) 0.0354(4) Uani 1 1 d . . . . .
H38 H 0.5178 0.3172 -0.2481 0.042 Uiso 1 1 calc R U . . .
C39 C 0.47345(12) 0.35885(14) -0.34096(10) 0.0419(5) Uani 1 1 d . . . . .
H39 H 0.5253 0.3623 -0.3579 0.050 Uiso 1 1 calc R U . . .
C40 C 0.40318(13) 0.38053(14) -0.38131(9) 0.0427(5) Uani 1 1 d . . . . .
H40 H 0.4066 0.3994 -0.4258 0.051 Uiso 1 1 calc R U . . .
C41 C 0.32728(13) 0.37479(15) -0.35682(10) 0.0442(5) Uani 1 1 d . . . . .
H41 H 0.2787 0.3893 -0.3847 0.053 Uiso 1 1 calc R U . . .
C42 C 0.32239(11) 0.34803(13) -0.29206(9) 0.0370(4) Uani 1 1 d . . . . .
H42 H 0.2704 0.3441 -0.2755 0.044 Uiso 1 1 calc R U . . .
C43 C 0.38420(10) 0.44052(10) -0.12526(8) 0.0267(3) Uani 1 1 d . . . . .
C44 C 0.45340(13) 0.47960(13) -0.15939(13) 0.0492(5) Uani 1 1 d . . . . .
H44A H 0.5062 0.4560 -0.1409 0.074 Uiso 1 1 calc R U . . .
H44B H 0.4540 0.5386 -0.1512 0.074 Uiso 1 1 calc R U . . .
H44C H 0.4444 0.4692 -0.2079 0.074 Uiso 1 1 calc R U . . .
C45 C 0.30082(12) 0.47083(13) -0.15712(11) 0.0443(5) Uani 1 1 d . . . . .
H45A H 0.2951 0.4594 -0.2055 0.066 Uiso 1 1 calc R U . . .
H45B H 0.2966 0.5298 -0.1499 0.066 Uiso 1 1 calc R U . . .
H45C H 0.2571 0.4428 -0.1365 0.066 Uiso 1 1 calc R U . . .
C46 C 0.39535(14) 0.46488(12) -0.05154(10) 0.0423(5) Uani 1 1 d . . . . .
H46A H 0.3535 0.4378 -0.0280 0.063 Uiso 1 1 calc R U . . .
H46B H 0.3897 0.5242 -0.0477 0.063 Uiso 1 1 calc R U . . .
H46C H 0.4501 0.4483 -0.0313 0.063 Uiso 1 1 calc R U . . .
C47 C 0.38215(15) 0.14508(12) -0.19668(10) 0.0444(5) Uani 1 1 d . . . . .
C48 C 0.3526(3) 0.07926(16) -0.15183(14) 0.1117(16) Uani 1 1 d . . . . .
H48A H 0.3914 0.0742 -0.1110 0.167 Uiso 1 1 calc R U . . .
H48B H 0.3491 0.0271 -0.1759 0.167 Uiso 1 1 calc R U . . .
H48C H 0.2982 0.0939 -0.1395 0.167 Uiso 1 1 calc R U . . .
C49 C 0.32680(14) 0.14672(15) -0.26311(11) 0.0507(5) Uani 1 1 d . . . . .
H49A H 0.2709 0.1617 -0.2549 0.076 Uiso 1 1 calc R U . . .
H49B H 0.3262 0.0926 -0.2840 0.076 Uiso 1 1 calc R U . . .
H49C H 0.3478 0.1869 -0.2932 0.076 Uiso 1 1 calc R U . . .
C50 C 0.47024(17) 0.12806(19) -0.21143(14) 0.0740(9) Uani 1 1 d . . . . .
H50A H 0.4879 0.1709 -0.2409 0.111 Uiso 1 1 calc R U . . .
H50B H 0.4724 0.0750 -0.2337 0.111 Uiso 1 1 calc R U . . .
H50C H 0.5068 0.1274 -0.1692 0.111 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C3 1.8215(16) . ?
Si1 N1 1.8482(14) . ?
Si1 N2 1.8719(13) . ?
Si1 C2 2.0273(16) . ?
Si1 C5 2.0535(16) . ?
Si1 C1 2.2923(16) . ?
N1 C1 1.339(2) . ?
N1 C17 1.488(2) . ?
C1 N2 1.332(2) . ?
C1 C7 1.487(2) . ?
B1 C5 1.722(2) . ?
B1 B2 1.756(3) . ?
B1 B4 1.764(3) . ?
B1 B9 1.780(3) . ?
B1 B5 1.783(3) . ?
N3 C4 1.338(2) . ?
N3 C47 1.497(2) . ?
N3 Si2 1.8540(14) . ?
Si2 C3 1.7236(16) . ?
Si2 N4 1.8296(14) . ?
Si2 C6 1.9049(17) . ?
Si2 C4 2.2836(16) . ?
N2 C13 1.493(2) . ?
C2 N6 1.281(2) . ?
C2 N5 1.413(2) . ?
B2 C5 1.716(2) . ?
B2 B3 1.762(3) . ?
B2 B9 1.780(3) . ?
B2 B8 1.781(3) . ?
C3 N5 1.474(2) . ?
B3 C6 1.710(2) . ?
B3 C5 1.725(2) . ?
B3 B8 1.784(3) . ?
B3 B7 1.785(3) . ?
N4 C4 1.338(2) . ?
N4 C43 1.489(2) . ?
C4 C37 1.485(2) . ?
B4 C6 1.714(3) . ?
B4 C5 1.721(2) . ?
B4 B5 1.772(3) . ?
B4 B6 1.786(3) . ?
N5 C29 1.435(2) . ?
C5 C6 1.699(2) . ?
B5 B9 1.774(3) . ?
B5 B6 1.777(3) . ?
B5 B10 1.785(3) . ?
N6 C21 1.426(2) . ?
C6 B6 1.711(2) . ?
C6 B7 1.713(2) . ?
B6 B7 1.766(3) . ?
B6 B10 1.773(3) . ?
C7 C8 1.391(2) . ?
C7 C12 1.391(2) . ?
B7 B10 1.780(3) . ?
B7 B8 1.783(3) . ?
C8 C9 1.386(3) . ?
B8 B9 1.780(3) . ?
B8 B10 1.782(3) . ?
C9 C10 1.377(3) . ?
B9 B10 1.772(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.387(3) . ?
C13 C15 1.525(2) . ?
C13 C14 1.532(2) . ?
C13 C16 1.532(2) . ?
C17 C20 1.525(3) . ?
C17 C18 1.528(3) . ?
C17 C19 1.532(2) . ?
C21 C26 1.403(3) . ?
C21 C22 1.406(3) . ?
C22 C23 1.390(3) . ?
C22 C28 1.500(3) . ?
C23 C24 1.376(4) . ?
C24 C25 1.379(4) . ?
C25 C26 1.399(3) . ?
C26 C27 1.502(4) . ?
C29 C30 1.393(3) . ?
C29 C34 1.416(3) . ?
C30 C31 1.413(3) . ?
C30 C36 1.485(4) . ?
C31 C32 1.375(4) . ?
C32 C33 1.362(4) . ?
C33 C34 1.390(3) . ?
C34 C35 1.493(3) . ?
C37 C38 1.387(2) . ?
C37 C42 1.390(3) . ?
C38 C39 1.385(3) . ?
C39 C40 1.376(3) . ?
C40 C41 1.389(3) . ?
C41 C42 1.379(3) . ?
C43 C46 1.519(2) . ?
C43 C45 1.523(2) . ?
C43 C44 1.527(2) . ?
C47 C48 1.516(3) . ?
C47 C49 1.522(3) . ?
C47 C50 1.530(4) . ?

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
C3 Si1 N1 140.67(7) . . ?
C3 Si1 N2 145.70(7) . . ?
N1 Si1 N2 71.11(6) . . ?
C3 Si1 C2 70.68(7) . . ?
N1 Si1 C2 96.42(6) . . ?
N2 Si1 C2 98.30(6) . . ?
C3 Si1 C5 94.27(7) . . ?
N1 Si1 C5 95.56(6) . . ?
N2 Si1 C5 94.19(6) . . ?
C2 Si1 C5 164.95(7) . . ?
C3 Si1 C1 167.00(7) . . ?
N1 Si1 C1 35.74(6) . . ?
N2 Si1 C1 35.54(6) . . ?
C2 Si1 C1 96.51(6) . . ?
C5 Si1 C1 98.54(6) . . ?
C1 N1 C17 128.58(14) . . ?
C1 N1 Si1 90.53(10) . . ?
C17 N1 Si1 137.02(11) . . ?
N2 C1 N1 108.16(14) . . ?
N2 C1 C7 125.09(15) . . ?
N1 C1 C7 126.75(15) . . ?
N2 C1 Si1 54.74(8) . . ?
N1 C1 Si1 53.73(8) . . ?
C7 C1 Si1 175.39(11) . . ?
C5 B1 B2 59.11(10) . . ?
C5 B1 B4 59.17(10) . . ?
B2 B1 B4 107.47(14) . . ?
C5 B1 B9 106.57(14) . . ?
B2 B1 B9 60.44(12) . . ?
B4 B1 B9 107.55(14) . . ?
C5 B1 B5 106.45(14) . . ?
B2 B1 B5 108.04(15) . . ?
B4 B1 B5 59.94(12) . . ?
B9 B1 B5 59.71(12) . . ?
C4 N3 C47 128.94(15) . . ?
C4 N3 Si2 89.85(10) . . ?
C47 N3 Si2 141.17(12) . . ?
C3 Si2 N4 125.68(7) . . ?
C3 Si2 N3 129.95(7) . . ?
N4 Si2 N3 71.70(6) . . ?
C3 Si2 C6 101.64(7) . . ?
N4 Si2 C6 113.22(7) . . ?
N3 Si2 C6 113.30(7) . . ?
C3 Si2 C4 137.76(7) . . ?
N4 Si2 C4 35.87(6) . . ?
N3 Si2 C4 35.87(6) . . ?
C6 Si2 C4 120.50(6) . . ?
C1 N2 C13 129.16(13) . . ?
C1 N2 Si1 89.72(10) . . ?
C13 N2 Si1 139.79(11) . . ?
N6 C2 N5 129.89(14) . . ?
N6 C2 Si1 139.44(13) . . ?
N5 C2 Si1 90.65(9) . . ?
C5 B2 B1 59.46(10) . . ?
C5 B2 B3 59.45(10) . . ?
B1 B2 B3 108.34(14) . . ?
C5 B2 B9 106.85(14) . . ?
B1 B2 B9 60.46(12) . . ?
B3 B2 B9 108.19(14) . . ?
C5 B2 B8 107.23(13) . . ?
B1 B2 B8 108.83(14) . . ?
B3 B2 B8 60.45(11) . . ?
B9 B2 B8 59.99(11) . . ?
N5 C3 Si2 139.87(12) . . ?
N5 C3 Si1 97.32(10) . . ?
Si2 C3 Si1 122.34(9) . . ?
C6 B3 C5 59.31(10) . . ?
C6 B3 B2 105.80(14) . . ?
C5 B3 B2 58.93(10) . . ?
C6 B3 B8 105.46(13) . . ?
C5 B3 B8 106.71(13) . . ?
B2 B3 B8 60.31(11) . . ?
C6 B3 B7 58.66(10) . . ?
C5 B3 B7 107.08(13) . . ?
B2 B3 B7 108.15(14) . . ?
B8 B3 B7 59.95(11) . . ?
C4 N4 C43 129.40(14) . . ?
C4 N4 Si2 90.90(10) . . ?
C43 N4 Si2 138.13(11) . . ?
N4 C4 N3 107.43(14) . . ?
N4 C4 C37 125.34(16) . . ?
N3 C4 C37 127.21(15) . . ?
N4 C4 Si2 53.23(8) . . ?
N3 C4 Si2 54.28(8) . . ?
C37 C4 Si2 176.07(12) . . ?
C6 B4 C5 59.30(10) . . ?
C6 B4 B1 106.18(14) . . ?
C5 B4 B1 59.19(10) . . ?
C6 B4 B5 105.51(14) . . ?
C5 B4 B5 106.95(14) . . ?
B1 B4 B5 60.55(12) . . ?
C6 B4 B6 58.50(11) . . ?
C5 B4 B6 106.91(14) . . ?
B1 B4 B6 108.37(14) . . ?
B5 B4 B6 59.92(12) . . ?
C2 N5 C29 126.86(13) . . ?
C2 N5 C3 101.30(12) . . ?
C29 N5 C3 122.52(13) . . ?
C6 C5 B2 108.39(12) . . ?
C6 C5 B4 60.13(10) . . ?
B2 C5 B4 111.32(13) . . ?
C6 C5 B1 108.77(12) . . ?
B2 C5 B1 61.43(11) . . ?
B4 C5 B1 61.64(11) . . ?
C6 C5 B3 59.92(10) . . ?
B2 C5 B3 61.62(10) . . ?
B4 C5 B3 110.97(13) . . ?
B1 C5 B3 111.69(13) . . ?
C6 C5 Si1 111.22(10) . . ?
B2 C5 Si1 129.60(11) . . ?
B4 C5 Si1 114.88(11) . . ?
B1 C5 Si1 128.37(11) . . ?
B3 C5 Si1 116.06(10) . . ?
B4 B5 B9 107.49(14) . . ?
B4 B5 B6 60.44(12) . . ?
B9 B5 B6 107.52(15) . . ?
B4 B5 B1 59.51(11) . . ?
B9 B5 B1 60.07(12) . . ?
B6 B5 B1 107.95(14) . . ?
B4 B5 B10 107.87(15) . . ?
B9 B5 B10 59.71(12) . . ?
B6 B5 B10 59.71(12) . . ?
B1 B5 B10 107.82(15) . . ?
C2 N6 C21 125.72(15) . . ?
C5 C6 B3 60.78(10) . . ?
C5 C6 B6 111.43(13) . . ?
B3 C6 B6 113.45(13) . . ?
C5 C6 B7 111.63(12) . . ?
B3 C6 B7 62.86(11) . . ?
B6 C6 B7 62.07(11) . . ?
C5 C6 B4 60.57(10) . . ?
B3 C6 B4 112.05(13) . . ?
B6 C6 B4 62.86(11) . . ?
B7 C6 B4 113.58(13) . . ?
C5 C6 Si2 110.30(10) . . ?
B3 C6 Si2 115.23(11) . . ?
B6 C6 Si2 126.68(12) . . ?
B7 C6 Si2 126.91(12) . . ?
B4 C6 Si2 114.72(11) . . ?
C6 B6 B7 59.02(11) . . ?
C6 B6 B10 105.75(14) . . ?
B7 B6 B10 60.38(12) . . ?
C6 B6 B5 105.39(14) . . ?
B7 B6 B5 108.59(15) . . ?
B10 B6 B5 60.37(12) . . ?
C6 B6 B4 58.64(10) . . ?
B7 B6 B4 107.66(14) . . ?
B10 B6 B4 107.76(15) . . ?
B5 B6 B4 59.64(12) . . ?
C8 C7 C12 119.52(16) . . ?
C8 C7 C1 120.81(15) . . ?
C12 C7 C1 119.52(15) . . ?
C6 B7 B6 58.91(11) . . ?
C6 B7 B10 105.38(14) . . ?
B6 B7 B10 60.01(12) . . ?
C6 B7 B8 105.33(13) . . ?
B6 B7 B8 107.98(15) . . ?
B10 B7 B8 60.02(12) . . ?
C6 B7 B3 58.48(10) . . ?
B6 B7 B3 107.33(14) . . ?
B10 B7 B3 107.63(14) . . ?
B8 B7 B3 59.98(11) . . ?
C9 C8 C7 120.07(18) . . ?
B9 B8 B2 59.97(11) . . ?
B9 B8 B10 59.65(12) . . ?
B2 B8 B10 107.47(15) . . ?
B9 B8 B7 107.50(15) . . ?
B2 B8 B7 107.40(13) . . ?
B10 B8 B7 59.89(12) . . ?
B9 B8 B3 107.22(14) . . ?
B2 B8 B3 59.25(10) . . ?
B10 B8 B3 107.59(14) . . ?
B7 B8 B3 60.07(11) . . ?
C10 C9 C8 120.09(18) . . ?
B10 B9 B5 60.46(13) . . ?
B10 B9 B2 107.99(14) . . ?
B5 B9 B2 107.37(14) . . ?
B10 B9 B1 108.53(15) . . ?
B5 B9 B1 60.22(12) . . ?
B2 B9 B1 59.09(11) . . ?
B10 B9 B8 60.23(12) . . ?
B5 B9 B8 108.41(15) . . ?
B2 B9 B8 60.04(11) . . ?
B1 B9 B8 107.77(13) . . ?
C9 C10 C11 120.29(18) . . ?
B9 B10 B6 107.79(15) . . ?
B9 B10 B7 108.04(14) . . ?
B6 B10 B7 59.61(12) . . ?
B9 B10 B8 60.12(12) . . ?
B6 B10 B8 107.71(14) . . ?
B7 B10 B8 60.09(12) . . ?
B9 B10 B5 59.83(13) . . ?
B6 B10 B5 59.93(12) . . ?
B7 B10 B5 107.62(14) . . ?
B8 B10 B5 107.83(14) . . ?
C10 C11 C12 120.06(18) . . ?
C11 C12 C7 119.96(18) . . ?
N2 C13 C15 107.25(13) . . ?
N2 C13 C14 109.72(14) . . ?
C15 C13 C14 109.07(15) . . ?
N2 C13 C16 112.66(14) . . ?
C15 C13 C16 108.23(15) . . ?
C14 C13 C16 109.81(15) . . ?
N1 C17 C20 106.77(14) . . ?
N1 C17 C18 110.93(15) . . ?
C20 C17 C18 108.88(16) . . ?
N1 C17 C19 111.05(14) . . ?
C20 C17 C19 108.66(16) . . ?
C18 C17 C19 110.43(17) . . ?
C26 C21 C22 119.40(18) . . ?
C26 C21 N6 118.62(18) . . ?
C22 C21 N6 121.21(18) . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 C28 119.2(2) . . ?
C21 C22 C28 121.36(18) . . ?
C24 C23 C22 121.5(2) . . ?
C23 C24 C25 119.5(2) . . ?
C24 C25 C26 120.9(3) . . ?
C25 C26 C21 119.4(2) . . ?
C25 C26 C27 119.6(2) . . ?
C21 C26 C27 120.94(18) . . ?
C30 C29 C34 119.84(18) . . ?
C30 C29 N5 120.81(18) . . ?
C34 C29 N5 119.33(16) . . ?
C29 C30 C31 118.7(2) . . ?
C29 C30 C36 121.73(19) . . ?
C31 C30 C36 119.6(2) . . ?
C32 C31 C30 120.7(2) . . ?
C33 C32 C31 120.6(2) . . ?
C32 C33 C34 120.9(2) . . ?
C33 C34 C29 119.2(2) . . ?
C33 C34 C35 118.9(2) . . ?
C29 C34 C35 121.84(17) . . ?
C38 C37 C42 119.57(16) . . ?
C38 C37 C4 120.63(15) . . ?
C42 C37 C4 119.79(15) . . ?
C39 C38 C37 119.95(17) . . ?
C40 C39 C38 120.37(17) . . ?
C39 C40 C41 119.84(17) . . ?
C42 C41 C40 120.12(18) . . ?
C41 C42 C37 120.14(17) . . ?
N4 C43 C46 106.91(14) . . ?
N4 C43 C45 110.63(14) . . ?
C46 C43 C45 108.97(16) . . ?
N4 C43 C44 111.60(14) . . ?
C46 C43 C44 108.05(16) . . ?
C45 C43 C44 110.56(17) . . ?
N3 C47 C48 106.40(17) . . ?
N3 C47 C49 112.33(18) . . ?
C48 C47 C49 109.3(2) . . ?
N3 C47 C50 109.55(18) . . ?
C48 C47 C50 110.8(3) . . ?
C49 C47 C50 108.43(18) . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.043

