# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_2a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H35 B3 N4 S'

_chemical_formula_sum            'C22 H35 B3 N4 S'
_chemical_formula_weight         420.03

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'
S S 0.1246 0.1234 '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)
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   10.765(10)
_cell_length_b                   14.567(13)
_cell_length_c                   14.658(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.11(2)
_cell_angle_gamma                90.00
_cell_volume                     2281(4)
_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       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
;
  The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16235
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6666
_reflns_number_gt                4539
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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 displacement parameters of atoms XXX and XXX of the residue YYY
  were constrained to the same value.
  The displacement parameters of atoms XXX and XXX of the residue YYY
  were restrained to the same value with similarity restraint SIMU.
  The Uii displacement parameters of atoms XXX and YYY were restrained with
  ISOR keyword to approximate isotropic behavior.
;

_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)+(0.0568P)²+0.0000P] 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   0.08(11)
_refine_ls_number_reflns         6666
_refine_ls_number_parameters     597
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.168
_refine_ls_shift/su_mean         0.001

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
C1_1 C -0.165(3) 0.4811(15) 0.627(3) 0.017(2) Uani 0.608(5) 1 d PU A 1
S1_1 S -0.2340(3) 0.4951(3) 0.51723(12) 0.0257(7) Uani 0.608(5) 1 d P A 1
C2_1 C -0.2396(16) 0.5175(15) 0.6866(9) 0.0304(12) Uani 0.608(5) 1 d P A 1
H2_1 H -0.2192 0.5146 0.7514 0.036 Uiso 0.608(5) 1 calc PR A 1
C3_1 C -0.3515(19) 0.5605(17) 0.6434(15) 0.029(2) Uani 0.608(5) 1 d PU A 1
H3_1 H -0.4128 0.5912 0.6735 0.035 Uiso 0.608(5) 1 calc PR A 1
C4_1 C -0.354(3) 0.548(2) 0.5434(15) 0.029(2) Uani 0.608(5) 1 d PU A 1
H4_1 H -0.4195 0.5692 0.4994 0.035 Uiso 0.608(5) 1 calc PR A 1
C1_2 C -0.158(5) 0.466(3) 0.629(4) 0.017(2) Uani 0.392(5) 1 d PU A 2
C2_2 C -0.222(2) 0.500(2) 0.5437(11) 0.0257(7) Uani 0.392(5) 1 d P A 2
H2_2 H -0.1902 0.4940 0.4862 0.031 Uiso 0.392(5) 1 calc PR A 2
S1_2 S -0.2528(6) 0.5088(6) 0.7099(3) 0.0304(12) Uani 0.392(5) 1 d P A 2
C4_2 C -0.368(3) 0.553(3) 0.632(2) 0.029(2) Uani 0.392(5) 1 d PU A 2
H4_2 H -0.4412 0.5778 0.6526 0.035 Uiso 0.392(5) 1 calc PR A 2
C3_2 C -0.358(5) 0.552(4) 0.557(2) 0.029(2) Uani 0.392(5) 1 d PU A 2
H3_2 H -0.4168 0.5764 0.5092 0.035 Uiso 0.392(5) 1 calc PR A 2
B1 B -0.0543(4) 0.2971(4) 0.6279(3) 0.0194(12) Uani 1 1 d . A .
H1 H -0.008(3) 0.252(2) 0.682(2) 0.000(8) Uiso 1 1 d . . .
B2 B -0.0364(4) 0.4177(4) 0.6527(3) 0.0174(11) Uani 1 1 d . . .
H2 H -0.001(3) 0.280(3) 0.558(2) 0.008(9) Uiso 1 1 d . . .
B3 B 0.0563(4) 0.3796(4) 0.5733(3) 0.0186(11) Uani 1 1 d . A .
H3 H 0.626(3) 0.575(3) 0.038(2) 0.021(11) Uiso 1 1 d . . .
B4 B 0.6677(4) 0.5246(4) 0.0855(3) 0.0185(11) Uani 1 1 d . B .
H4 H 0.611(3) 0.534(3) 0.154(2) 0.020(10) Uiso 1 1 d . . .
N5 N -0.2722(3) 0.2641(3) 0.5210(2) 0.0210(8) Uani 1 1 d . A .
C5 C -0.1981(4) 0.2744(3) 0.6026(3) 0.0188(10) Uani 1 1 d . . .
B5 B 0.6564(4) 0.4050(4) 0.0553(3) 0.0176(11) Uani 1 1 d . . .
B6 B 0.5602(4) 0.4345(4) 0.1368(3) 0.0216(12) Uani 1 1 d . B .
C7 C -0.3958(4) 0.2540(3) 0.5334(3) 0.0254(11) Uani 1 1 d . . .
H7 H -0.4647 0.2473 0.4867 0.030 Uiso 1 1 calc R A .
C8 C -0.4004(4) 0.2555(3) 0.6249(3) 0.0268(11) Uani 1 1 d . A .
H8 H -0.4730 0.2490 0.6551 0.032 Uiso 1 1 calc R . .
N9 N -0.2789(3) 0.2681(3) 0.6662(2) 0.0208(9) Uani 1 1 d . A .
C10 C -0.2435(4) 0.2790(4) 0.7644(3) 0.0292(13) Uani 1 1 d . . .
H10A H -0.2110 0.2206 0.7907 0.044 Uiso 1 1 calc R A .
H10B H -0.3169 0.2973 0.7934 0.044 Uiso 1 1 calc R . .
H10C H -0.1787 0.3263 0.7753 0.044 Uiso 1 1 calc R . .
C11 C -0.2271(4) 0.2633(4) 0.4312(2) 0.0285(12) Uani 1 1 d . . .
H11A H -0.2813 0.2239 0.3891 0.043 Uiso 1 1 calc R A .
H11B H -0.1413 0.2396 0.4375 0.043 Uiso 1 1 calc R . .
H11C H -0.2284 0.3259 0.4066 0.043 Uiso 1 1 calc R . .
C12 C 0.0431(3) 0.4542(3) 0.7446(3) 0.0187(10) Uani 1 1 d . A .
N13 N 0.1103(3) 0.4115(3) 0.8187(2) 0.0196(9) Uani 1 1 d . . .
C14 C 0.1736(4) 0.4758(4) 0.8772(3) 0.0258(12) Uani 1 1 d . A .
H14 H 0.2262 0.4628 0.9326 0.031 Uiso 1 1 calc R . .
C15 C 0.1473(4) 0.5589(4) 0.8419(3) 0.0253(12) Uani 1 1 d . . .
H15 H 0.1769 0.6160 0.8674 0.030 Uiso 1 1 calc R A .
N16 N 0.0679(3) 0.5460(3) 0.7600(2) 0.0210(9) Uani 1 1 d . A .
C17 C 0.0297(4) 0.6196(3) 0.6963(3) 0.0296(11) Uani 1 1 d . . .
H17A H 0.0294 0.5975 0.6331 0.044 Uiso 1 1 calc R A .
H17B H 0.0884 0.6710 0.7073 0.044 Uiso 1 1 calc R . .
H17C H -0.0546 0.6402 0.7053 0.044 Uiso 1 1 calc R . .
C18 C 0.1111(4) 0.3133(3) 0.8405(3) 0.0284(12) Uani 1 1 d . A .
H18A H 0.1610 0.3029 0.9002 0.043 Uiso 1 1 calc R . .
H18B H 0.1478 0.2791 0.7928 0.043 Uiso 1 1 calc R . .
H18C H 0.0252 0.2923 0.8431 0.043 Uiso 1 1 calc R . .
C19 C 0.2024(3) 0.3533(3) 0.6048(2) 0.0195(10) Uani 1 1 d . . .
H19 H 0.2097 0.3294 0.6692 0.023 Uiso 1 1 calc R A .
C20 C 0.2794(4) 0.4441(3) 0.6055(3) 0.0241(11) Uani 1 1 d . A .
H20A H 0.2572 0.4833 0.6562 0.029 Uiso 1 1 calc R . .
H20B H 0.3694 0.4289 0.6189 0.029 Uiso 1 1 calc R . .
C21 C 0.2594(4) 0.4997(4) 0.5156(3) 0.0263(11) Uani 1 1 d . . .
H21A H 0.2895 0.5631 0.5290 0.032 Uiso 1 1 calc R A .
H21B H 0.3123 0.4727 0.4719 0.032 Uiso 1 1 calc R . .
C22 C 0.1241(4) 0.5047(4) 0.4681(3) 0.0257(11) Uani 1 1 d . A .
H22A H 0.1258 0.5257 0.4040 0.031 Uiso 1 1 calc R . .
H22B H 0.0785 0.5515 0.4998 0.031 Uiso 1 1 calc R . .
C23 C 0.0503(4) 0.4134(3) 0.4660(2) 0.0193(10) Uani 1 1 d . . .
H23 H -0.0390 0.4258 0.4416 0.023 Uiso 1 1 calc R A .
C24 C 0.1022(4) 0.3402(4) 0.4051(2) 0.0251(11) Uani 1 1 d . A .
H24A H 0.1074 0.3676 0.3439 0.030 Uiso 1 1 calc R . .
H24B H 0.0412 0.2891 0.3965 0.030 Uiso 1 1 calc R . .
C25 C 0.2317(4) 0.2994(4) 0.4408(3) 0.0259(12) Uani 1 1 d . . .
H25A H 0.2440 0.2423 0.4064 0.031 Uiso 1 1 calc R A .
H25B H 0.2974 0.3435 0.4280 0.031 Uiso 1 1 calc R . .
C26 C 0.2479(4) 0.2779(3) 0.5435(3) 0.0252(11) Uani 1 1 d . A .
H26A H 0.3377 0.2662 0.5637 0.030 Uiso 1 1 calc R . .
H26B H 0.2018 0.2206 0.5532 0.030 Uiso 1 1 calc R . .
C1_3 C 0.788(2) 0.3545(12) 0.0752(11) 0.0141(17) Uani 0.730(5) 1 d PU B 1
S1_3 S 0.8682(2) 0.33985(18) 0.18693(10) 0.0207(5) Uani 0.730(5) 1 d P B 1
C2_3 C 0.863(2) 0.3226(19) 0.0137(14) 0.031(2) Uani 0.730(5) 1 d P B 1
H2_3 H 0.8378 0.3249 -0.0507 0.037 Uiso 0.730(5) 1 calc PR B 1
C3_3 C 0.987(2) 0.2836(19) 0.0534(8) 0.020(2) Uani 0.730(5) 1 d P B 1
H3_3 H 1.0476 0.2578 0.0189 0.024 Uiso 0.730(5) 1 calc PR B 1
C4_3 C 0.9992(8) 0.2910(6) 0.1470(6) 0.0168(15) Uani 0.730(5) 1 d PU B 1
H4_3 H 1.0714 0.2716 0.1862 0.020 Uiso 0.730(5) 1 calc PR B 1
C1_4 C 0.787(6) 0.346(4) 0.085(3) 0.0141(17) Uani 0.270(5) 1 d PU B 2
C2_4 C 0.854(3) 0.347(3) 0.1602(15) 0.0207(5) Uani 0.270(5) 1 d P B 2
H2_4 H 0.8257 0.3713 0.2144 0.025 Uiso 0.270(5) 1 calc PR B 2
S1_4 S 0.8671(16) 0.3106(13) -0.0060(10) 0.031(2) Uani 0.270(5) 1 d P B 2
C4_4 C 0.985(6) 0.284(6) 0.075(3) 0.020(2) Uani 0.270(5) 1 d P B 2
H4_4 H 1.0550 0.2505 0.0586 0.024 Uiso 0.270(5) 1 calc PR B 2
C3_4 C 0.981(2) 0.3083(18) 0.1580(19) 0.0168(15) Uani 0.270(5) 1 d PU B 2
H3_4 H 1.0453 0.3027 0.2081 0.020 Uiso 0.270(5) 1 calc PR B 2
C35_4 C 0.8081(4) 0.5536(3) 0.1126(3) 0.0179(10) Uani 1 1 d . . .
N36_4 N 0.8897(3) 0.5634(3) 0.0496(2) 0.0190(8) Uani 1 1 d . B .
C37_4 C 1.0094(4) 0.5786(3) 0.0920(3) 0.0220(10) Uani 1 1 d . . .
H37_4 H 1.0825 0.5868 0.0627 0.026 Uiso 1 1 calc R B .
C38_4 C 1.0025(4) 0.5797(3) 0.1832(3) 0.0254(11) Uani 1 1 d . B .
H38_4 H 1.0703 0.5885 0.2304 0.031 Uiso 1 1 calc R . .
N39_4 N 0.8791(3) 0.5656(3) 0.1954(2) 0.0201(8) Uani 1 1 d . B .
C40_4 C 0.8333(4) 0.5641(3) 0.2864(2) 0.0245(11) Uani 1 1 d . . .
H40A_4 H 0.7633 0.6071 0.2864 0.037 Uiso 1 1 calc R B .
H40B_4 H 0.9011 0.5822 0.3338 0.037 Uiso 1 1 calc R . .
H40C_4 H 0.8051 0.5020 0.2992 0.037 Uiso 1 1 calc R . .
C41_4 C 0.8534(4) 0.5544(4) -0.0496(2) 0.0265(11) Uani 1 1 d . . .
H41A_4 H 0.7996 0.6061 -0.0716 0.040 Uiso 1 1 calc R B .
H41B_4 H 0.8077 0.4967 -0.0624 0.040 Uiso 1 1 calc R . .
H41C_4 H 0.9285 0.5544 -0.0811 0.040 Uiso 1 1 calc R . .
C42_4 C 0.5787(3) 0.3691(3) -0.0369(3) 0.0184(10) Uani 1 1 d . B .
N43_4 N 0.5529(3) 0.2773(3) -0.0522(2) 0.0214(8) Uani 1 1 d . . .
C44_4 C 0.4683(4) 0.2635(3) -0.1306(3) 0.0233(11) Uani 1 1 d . B .
H44_4 H 0.4363 0.2064 -0.1542 0.028 Uiso 1 1 calc R . .
C45_4 C 0.4407(4) 0.3475(4) -0.1666(3) 0.0244(11) Uani 1 1 d . . .
H45_4 H 0.3844 0.3606 -0.2201 0.029 Uiso 1 1 calc R B .
N46_4 N 0.5101(3) 0.4112(3) -0.1107(2) 0.0185(8) Uani 1 1 d . B .
C47_4 C 0.5116(4) 0.5089(3) -0.1358(3) 0.0237(10) Uani 1 1 d . . .
H47A_4 H 0.4955 0.5151 -0.2028 0.036 Uiso 1 1 calc R B .
H47B_4 H 0.5937 0.5353 -0.1139 0.036 Uiso 1 1 calc R . .
H47C_4 H 0.4466 0.5416 -0.1075 0.036 Uiso 1 1 calc R . .
C48_4 C 0.5973(4) 0.2025(3) 0.0095(3) 0.0328(12) Uani 1 1 d . B .
H48A_4 H 0.6821 0.1851 -0.0014 0.049 Uiso 1 1 calc R . .
H48B_4 H 0.5413 0.1496 -0.0022 0.049 Uiso 1 1 calc R . .
H48C_4 H 0.5981 0.2225 0.0734 0.049 Uiso 1 1 calc R . .
C49_4 C 0.4134(3) 0.4529(3) 0.1054(3) 0.0218(10) Uani 1 1 d . . .
H49_4 H 0.4039 0.4790 0.0419 0.026 Uiso 1 1 calc R B .
C50_4 C 0.3586(4) 0.5225(4) 0.1695(3) 0.0275(12) Uani 1 1 d . B .
H50A_4 H 0.3970 0.5833 0.1616 0.033 Uiso 1 1 calc R . .
H50B_4 H 0.2676 0.5284 0.1498 0.033 Uiso 1 1 calc R . .
C51_4 C 0.3782(4) 0.4976(4) 0.2720(3) 0.0303(12) Uani 1 1 d . . .
H51A_4 H 0.3560 0.5511 0.3083 0.036 Uiso 1 1 calc R B .
H51B_4 H 0.3211 0.4466 0.2832 0.036 Uiso 1 1 calc R . .
C52_4 C 0.5132(4) 0.4688(4) 0.3054(3) 0.0292(13) Uani 1 1 d . B .
H52A_4 H 0.5155 0.4415 0.3674 0.035 Uiso 1 1 calc R . .
H52B_4 H 0.5663 0.5245 0.3112 0.035 Uiso 1 1 calc R . .
C53_4 C 0.5709(4) 0.3988(3) 0.2420(2) 0.0235(11) Uani 1 1 d . . .
H53_4 H 0.6616 0.3908 0.2654 0.028 Uiso 1 1 calc R B .
C54_4 C 0.5069(4) 0.3032(3) 0.2388(3) 0.0267(12) Uani 1 1 d . B .
H54A_4 H 0.5588 0.2599 0.2079 0.032 Uiso 1 1 calc R . .
H54B_4 H 0.5064 0.2815 0.3027 0.032 Uiso 1 1 calc R . .
C55_4 C 0.3727(4) 0.2986(4) 0.1901(3) 0.0308(12) Uani 1 1 d . . .
H55A_4 H 0.3149 0.3185 0.2338 0.037 Uiso 1 1 calc R B .
H55B_4 H 0.3529 0.2338 0.1738 0.037 Uiso 1 1 calc R . .
C56_4 C 0.3472(4) 0.3577(4) 0.1018(3) 0.0288(12) Uani 1 1 d . B .
H56A_4 H 0.2558 0.3678 0.0885 0.035 Uiso 1 1 calc R . .
H56B_4 H 0.3737 0.3224 0.0499 0.035 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
C1_1 C2_1 1.37(4) . ?
C1_1 B2 1.66(3) . ?
C1_1 S1_1 1.70(4) . ?
S1_1 C4_1 1.59(3) . ?
C2_1 C3_1 1.43(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.47(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 H4_1 0.9500 . ?
C1_2 C2_2 1.43(6) . ?
C1_2 B2 1.49(5) . ?
C1_2 S1_2 1.78(6) . ?
C2_2 C3_2 1.69(5) . ?
C2_2 H2_2 0.9500 . ?
S1_2 C4_2 1.70(3) . ?
C4_2 C3_2 1.12(5) . ?
C4_2 H4_2 0.9500 . ?
C3_2 H3_2 0.9500 . ?
B1 C5 1.581(6) . ?
B1 B2 1.799(7) . ?
B1 B3 1.934(7) . ?
B1 H1 1.10(3) . ?
B1 H2 1.25(3) . ?
B2 C12 1.596(6) . ?
B2 B3 1.716(6) . ?
B3 C19 1.629(6) . ?
B3 C23 1.641(6) . ?
B3 H2 1.58(4) . ?
B4 C35_4 1.573(6) . ?
B4 B5 1.799(7) . ?
B4 B6 1.960(7) . ?
B4 H3 1.07(4) . ?
B4 H4 1.24(3) . ?
N5 C5 1.362(5) . ?
N5 C7 1.373(5) . ?
N5 C11 1.458(5) . ?
C5 N9 1.355(5) . ?
B5 C42_4 1.587(6) . ?
B5 C1_3 1.59(2) . ?
B5 C1_4 1.66(6) . ?
B5 B6 1.730(6) . ?
B6 C49_4 1.612(6) . ?
B6 C53_4 1.618(6) . ?
B6 H4 1.56(4) . ?
C7 C8 1.348(6) . ?
C7 H7 0.9500 . ?
C8 N9 1.384(5) . ?
C8 H8 0.9500 . ?
N9 C10 1.451(5) . ?
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 N16 1.376(6) . ?
C12 N13 1.376(5) . ?
N13 C14 1.390(5) . ?
N13 C18 1.466(6) . ?
C14 C15 1.334(7) . ?
C14 H14 0.9500 . ?
C15 N16 1.397(5) . ?
C15 H15 0.9500 . ?
N16 C17 1.449(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C26 1.537(6) . ?
C19 C20 1.560(6) . ?
C19 H19 1.0000 . ?
C20 C21 1.539(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.537(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.548(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.540(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.545(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.527(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C1_3 C2_3 1.36(3) . ?
C1_3 S1_3 1.766(17) . ?
S1_3 C4_3 1.744(7) . ?
C2_3 C3_3 1.50(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.366(14) . ?
C3_3 H3_3 0.9500 . ?
C4_3 H4_3 0.9500 . ?
C1_4 C2_4 1.24(5) . ?
C1_4 S1_4 1.75(6) . ?
C2_4 C3_4 1.49(4) . ?
C2_4 H2_4 0.9500 . ?
S1_4 C4_4 1.67(7) . ?
C4_4 C3_4 1.28(5) . ?
C4_4 H4_4 0.9500 . ?
C3_4 H3_4 0.9500 . ?
C35_4 N36_4 1.358(5) . ?
C35_4 N39_4 1.364(5) . ?
N36_4 C37_4 1.377(5) . ?
N36_4 C41_4 1.464(5) . ?
C37_4 C38_4 1.348(6) . ?
C37_4 H37_4 0.9500 . ?
C38_4 N39_4 1.377(5) . ?
C38_4 H38_4 0.9500 . ?
N39_4 C40_4 1.478(5) . ?
C40_4 H40A_4 0.9800 . ?
C40_4 H40B_4 0.9800 . ?
C40_4 H40C_4 0.9800 . ?
C41_4 H41A_4 0.9800 . ?
C41_4 H41B_4 0.9800 . ?
C41_4 H41C_4 0.9800 . ?
C42_4 N46_4 1.376(5) . ?
C42_4 N43_4 1.377(6) . ?
N43_4 C44_4 1.390(5) . ?
N43_4 C48_4 1.458(6) . ?
C44_4 C45_4 1.351(6) . ?
C44_4 H44_4 0.9500 . ?
C45_4 N46_4 1.393(5) . ?
C45_4 H45_4 0.9500 . ?
N46_4 C47_4 1.471(6) . ?
C47_4 H47A_4 0.9800 . ?
C47_4 H47B_4 0.9800 . ?
C47_4 H47C_4 0.9800 . ?
C48_4 H48A_4 0.9800 . ?
C48_4 H48B_4 0.9800 . ?
C48_4 H48C_4 0.9800 . ?
C49_4 C50_4 1.548(6) . ?
C49_4 C56_4 1.557(7) . ?
C49_4 H49_4 1.0000 . ?
C50_4 C51_4 1.535(5) . ?
C50_4 H50A_4 0.9900 . ?
C50_4 H50B_4 0.9900 . ?
C51_4 C52_4 1.533(6) . ?
C51_4 H51A_4 0.9900 . ?
C51_4 H51B_4 0.9900 . ?
C52_4 C53_4 1.559(6) . ?
C52_4 H52A_4 0.9900 . ?
C52_4 H52B_4 0.9900 . ?
C53_4 C54_4 1.552(6) . ?
C53_4 H53_4 1.0000 . ?
C54_4 C55_4 1.531(6) . ?
C54_4 H54A_4 0.9900 . ?
C54_4 H54B_4 0.9900 . ?
C55_4 C56_4 1.550(6) . ?
C55_4 H55A_4 0.9900 . ?
C55_4 H55B_4 0.9900 . ?
C56_4 H56A_4 0.9900 . ?
C56_4 H56B_4 0.9900 . ?

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
C2_1 C1_1 B2 128(3) . . ?
C2_1 C1_1 S1_1 109(2) . . ?
B2 C1_1 S1_1 122(2) . . ?
C4_1 S1_1 C1_1 96.0(15) . . ?
C1_1 C2_1 C3_1 115(2) . . ?
C1_1 C2_1 H2_1 122.7 . . ?
C3_1 C2_1 H2_1 122.7 . . ?
C2_1 C3_1 C4_1 107(2) . . ?
C2_1 C3_1 H3_1 126.5 . . ?
C4_1 C3_1 H3_1 126.5 . . ?
C3_1 C4_1 S1_1 113(2) . . ?
C3_1 C4_1 H4_1 123.6 . . ?
S1_1 C4_1 H4_1 123.6 . . ?
C2_2 C1_2 B2 133(5) . . ?
C2_2 C1_2 S1_2 102(3) . . ?
B2 C1_2 S1_2 125(4) . . ?
C1_2 C2_2 C3_2 113(3) . . ?
C1_2 C2_2 H2_2 123.7 . . ?
C3_2 C2_2 H2_2 123.7 . . ?
C4_2 S1_2 C1_2 97(2) . . ?
C3_2 C4_2 S1_2 120(4) . . ?
C3_2 C4_2 H4_2 119.8 . . ?
S1_2 C4_2 H4_2 119.8 . . ?
C4_2 C3_2 C2_2 108(4) . . ?
C4_2 C3_2 H3_2 126.1 . . ?
C2_2 C3_2 H3_2 126.1 . . ?
C5 B1 B2 109.2(4) . . ?
C5 B1 B3 131.9(4) . . ?
B2 B1 B3 54.6(2) . . ?
C5 B1 H1 112.4(17) . . ?
B2 B1 H1 114.7(18) . . ?
B3 B1 H1 115.2(17) . . ?
C5 B1 H2 107.5(15) . . ?
B2 B1 H2 108.1(18) . . ?
B3 B1 H2 54.6(17) . . ?
H1 B1 H2 105(2) . . ?
C1_2 B2 C12 114(2) . . ?
C12 B2 C1_1 110.4(12) . . ?
C1_2 B2 B3 124(2) . . ?
C12 B2 B3 112.6(3) . . ?
C1_1 B2 B3 124.1(14) . . ?
C1_2 B2 B1 110.1(18) . . ?
C12 B2 B1 122.0(4) . . ?
C1_1 B2 B1 115.5(10) . . ?
B3 B2 B1 66.7(3) . . ?
C19 B3 C23 105.3(3) . . ?
C19 B3 B2 120.4(3) . . ?
C23 B3 B2 126.5(4) . . ?
C19 B3 B1 111.1(3) . . ?
C23 B3 B1 129.0(3) . . ?
B2 B3 B1 58.7(3) . . ?
C19 B3 H2 99.8(12) . . ?
C23 B3 H2 100.1(12) . . ?
B2 B3 H2 98.1(12) . . ?
C35_4 B4 B5 110.8(4) . . ?
C35_4 B4 B6 132.7(4) . . ?
B5 B4 B6 54.6(3) . . ?
C35_4 B4 H3 107(2) . . ?
B5 B4 H3 120(2) . . ?
B6 B4 H3 119.0(19) . . ?
C35_4 B4 H4 108.7(17) . . ?
B5 B4 H4 106.5(19) . . ?
B6 B4 H4 52.8(19) . . ?
H3 B4 H4 103(3) . . ?
C5 N5 C7 111.6(3) . . ?
C5 N5 C11 124.7(3) . . ?
C7 N5 C11 123.7(3) . . ?
N9 C5 N5 103.9(3) . . ?
N9 C5 B1 123.1(3) . . ?
N5 C5 B1 132.8(3) . . ?
C42_4 B5 C1_4 112.9(18) . . ?
C42_4 B5 B6 111.8(3) . . ?
C1_3 B5 B6 125.8(7) . . ?
C1_4 B5 B6 120.7(17) . . ?
C42_4 B5 B4 122.8(4) . . ?
C1_3 B5 B4 111.7(7) . . ?
C1_4 B5 B4 114.3(19) . . ?
B6 B5 B4 67.5(3) . . ?
C49_4 B6 C53_4 106.1(3) . . ?
C49_4 B6 B5 119.6(3) . . ?
C53_4 B6 B5 126.9(4) . . ?
C49_4 B6 B4 112.5(4) . . ?
C53_4 B6 B4 127.2(4) . . ?
B5 B6 B4 57.9(3) . . ?
C49_4 B6 H4 101.6(14) . . ?
C53_4 B6 H4 99.6(13) . . ?
B5 B6 H4 96.4(13) . . ?
C8 C7 N5 106.6(4) . . ?
C8 C7 H7 126.7 . . ?
N5 C7 H7 126.7 . . ?
C7 C8 N9 106.8(3) . . ?
C7 C8 H8 126.6 . . ?
N9 C8 H8 126.6 . . ?
C5 N9 C8 111.1(3) . . ?
C5 N9 C10 124.2(3) . . ?
C8 N9 C10 124.5(3) . . ?
N9 C10 H10A 109.5 . . ?
N9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N16 C12 N13 103.7(4) . . ?
N16 C12 B2 122.4(4) . . ?
N13 C12 B2 133.6(4) . . ?
C12 N13 C14 110.6(4) . . ?
C12 N13 C18 127.0(4) . . ?
C14 N13 C18 122.2(4) . . ?
C15 C14 N13 107.9(4) . . ?
C15 C14 H14 126.0 . . ?
N13 C14 H14 126.1 . . ?
C14 C15 N16 106.8(4) . . ?
C14 C15 H15 126.6 . . ?
N16 C15 H15 126.6 . . ?
C12 N16 C15 111.0(4) . . ?
C12 N16 C17 125.4(4) . . ?
C15 N16 C17 123.3(4) . . ?
N16 C17 H17A 109.5 . . ?
N16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N13 C18 H18A 109.5 . . ?
N13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C19 C20 113.8(3) . . ?
C26 C19 B3 111.6(3) . . ?
C20 C19 B3 107.2(4) . . ?
C26 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
B3 C19 H19 108.0 . . ?
C21 C20 C19 115.0(3) . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C20 115.9(3) . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 115.1(4) . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 C22 112.6(3) . . ?
C24 C23 B3 111.9(4) . . ?
C22 C23 B3 106.2(3) . . ?
C24 C23 H23 108.7 . . ?
C22 C23 H23 108.7 . . ?
B3 C23 H23 108.7 . . ?
C23 C24 C25 116.6(3) . . ?
C23 C24 H24A 108.2 . . ?
C25 C24 H24A 108.2 . . ?
C23 C24 H24B 108.2 . . ?
C25 C24 H24B 108.2 . . ?
H24A C24 H24B 107.3 . . ?
C26 C25 C24 113.6(3) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C19 115.0(4) . . ?
C25 C26 H26A 108.5 . . ?
C19 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
C19 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C2_3 C1_3 B5 128.5(16) . . ?
C2_3 C1_3 S1_3 108.3(17) . . ?
B5 C1_3 S1_3 123.0(12) . . ?
C4_3 S1_3 C1_3 93.4(8) . . ?
C1_3 C2_3 C3_3 116.2(18) . . ?
C1_3 C2_3 H2_3 121.9 . . ?
C3_3 C2_3 H2_3 121.9 . . ?
C4_3 C3_3 C2_3 109.2(13) . . ?
C4_3 C3_3 H3_3 125.4 . . ?
C2_3 C3_3 H3_3 125.4 . . ?
C3_3 C4_3 S1_3 112.8(10) . . ?
C3_3 C4_3 H4_3 123.6 . . ?
S1_3 C4_3 H4_3 123.6 . . ?
C2_4 C1_4 B5 127(4) . . ?
C2_4 C1_4 S1_4 113(4) . . ?
B5 C1_4 S1_4 116(3) . . ?
C1_4 C2_4 C3_4 114(4) . . ?
C1_4 C2_4 H2_4 123.0 . . ?
C3_4 C2_4 H2_4 123.0 . . ?
C4_4 S1_4 C1_4 86(3) . . ?
C3_4 C4_4 S1_4 120(5) . . ?
C3_4 C4_4 H4_4 120.1 . . ?
S1_4 C4_4 H4_4 120.1 . . ?
C4_4 C3_4 C2_4 106(4) . . ?
C4_4 C3_4 H3_4 127.2 . . ?
C2_4 C3_4 H3_4 127.2 . . ?
N36_4 C35_4 N39_4 104.7(3) . . ?
N36_4 C35_4 B4 122.6(3) . . ?
N39_4 C35_4 B4 132.4(3) . . ?
C35_4 N36_4 C37_4 110.9(3) . . ?
C35_4 N36_4 C41_4 123.4(3) . . ?
C37_4 N36_4 C41_4 125.6(3) . . ?
C38_4 C37_4 N36_4 106.6(4) . . ?
C38_4 C37_4 H37_4 126.7 . . ?
N36_4 C37_4 H37_4 126.7 . . ?
C37_4 C38_4 N39_4 107.4(4) . . ?
C37_4 C38_4 H38_4 126.3 . . ?
N39_4 C38_4 H38_4 126.3 . . ?
C35_4 N39_4 C38_4 110.3(3) . . ?
C35_4 N39_4 C40_4 126.0(3) . . ?
C38_4 N39_4 C40_4 123.7(3) . . ?
N39_4 C40_4 H40A_4 109.5 . . ?
N39_4 C40_4 H40B_4 109.5 . . ?
H40A_4 C40_4 H40B_4 109.5 . . ?
N39_4 C40_4 H40C_4 109.5 . . ?
H40A_4 C40_4 H40C_4 109.5 . . ?
H40B_4 C40_4 H40C_4 109.5 . . ?
N36_4 C41_4 H41A_4 109.5 . . ?
N36_4 C41_4 H41B_4 109.5 . . ?
H41A_4 C41_4 H41B_4 109.5 . . ?
N36_4 C41_4 H41C_4 109.5 . . ?
H41A_4 C41_4 H41C_4 109.5 . . ?
H41B_4 C41_4 H41C_4 109.5 . . ?
N46_4 C42_4 N43_4 103.1(3) . . ?
N46_4 C42_4 B5 134.2(4) . . ?
N43_4 C42_4 B5 122.2(4) . . ?
C42_4 N43_4 C44_4 111.9(4) . . ?
C42_4 N43_4 C48_4 125.5(4) . . ?
C44_4 N43_4 C48_4 122.3(4) . . ?
C45_4 C44_4 N43_4 106.4(4) . . ?
C45_4 C44_4 H44_4 126.8 . . ?
N43_4 C44_4 H44_4 126.8 . . ?
C44_4 C45_4 N46_4 107.3(4) . . ?
C44_4 C45_4 H45_4 126.4 . . ?
N46_4 C45_4 H45_4 126.4 . . ?
C42_4 N46_4 C45_4 111.2(4) . . ?
C42_4 N46_4 C47_4 127.4(4) . . ?
C45_4 N46_4 C47_4 121.3(4) . . ?
N46_4 C47_4 H47A_4 109.5 . . ?
N46_4 C47_4 H47B_4 109.5 . . ?
H47A_4 C47_4 H47B_4 109.5 . . ?
N46_4 C47_4 H47C_4 109.5 . . ?
H47A_4 C47_4 H47C_4 109.5 . . ?
H47B_4 C47_4 H47C_4 109.5 . . ?
N43_4 C48_4 H48A_4 109.5 . . ?
N43_4 C48_4 H48B_4 109.5 . . ?
H48A_4 C48_4 H48B_4 109.5 . . ?
N43_4 C48_4 H48C_4 109.5 . . ?
H48A_4 C48_4 H48C_4 109.5 . . ?
H48B_4 C48_4 H48C_4 109.5 . . ?
C50_4 C49_4 C56_4 113.4(3) . . ?
C50_4 C49_4 B6 111.7(3) . . ?
C56_4 C49_4 B6 106.8(4) . . ?
C50_4 C49_4 H49_4 108.3 . . ?
C56_4 C49_4 H49_4 108.3 . . ?
B6 C49_4 H49_4 108.3 . . ?
C51_4 C50_4 C49_4 115.0(4) . . ?
C51_4 C50_4 H50A_4 108.5 . . ?
C49_4 C50_4 H50A_4 108.5 . . ?
C51_4 C50_4 H50B_4 108.5 . . ?
C49_4 C50_4 H50B_4 108.5 . . ?
H50A_4 C50_4 H50B_4 107.5 . . ?
C52_4 C51_4 C50_4 112.8(3) . . ?
C52_4 C51_4 H51A_4 109.0 . . ?
C50_4 C51_4 H51A_4 109.0 . . ?
C52_4 C51_4 H51B_4 109.0 . . ?
C50_4 C51_4 H51B_4 109.0 . . ?
H51A_4 C51_4 H51B_4 107.8 . . ?
C51_4 C52_4 C53_4 114.9(3) . . ?
C51_4 C52_4 H52A_4 108.5 . . ?
C53_4 C52_4 H52A_4 108.5 . . ?
C51_4 C52_4 H52B_4 108.5 . . ?
C53_4 C52_4 H52B_4 108.5 . . ?
H52A_4 C52_4 H52B_4 107.5 . . ?
C54_4 C53_4 C52_4 113.3(3) . . ?
C54_4 C53_4 B6 106.3(3) . . ?
C52_4 C53_4 B6 111.8(4) . . ?
C54_4 C53_4 H53_4 108.4 . . ?
C52_4 C53_4 H53_4 108.4 . . ?
B6 C53_4 H53_4 108.4 . . ?
C55_4 C54_4 C53_4 116.3(4) . . ?
C55_4 C54_4 H54A_4 108.2 . . ?
C53_4 C54_4 H54A_4 108.2 . . ?
C55_4 C54_4 H54B_4 108.2 . . ?
C53_4 C54_4 H54B_4 108.2 . . ?
H54A_4 C54_4 H54B_4 107.4 . . ?
C54_4 C55_4 C56_4 115.1(3) . . ?
C54_4 C55_4 H55A_4 108.5 . . ?
C56_4 C55_4 H55A_4 108.5 . . ?
C54_4 C55_4 H55B_4 108.5 . . ?
C56_4 C55_4 H55B_4 108.5 . . ?
H55A_4 C55_4 H55B_4 107.5 . . ?
C55_4 C56_4 C49_4 115.7(3) . . ?
C55_4 C56_4 H56A_4 108.4 . . ?
C49_4 C56_4 H56A_4 108.4 . . ?
C55_4 C56_4 H56B_4 108.4 . . ?
C49_4 C56_4 H56B_4 108.4 . . ?
H56A_4 C56_4 H56B_4 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2_1 C1_1 S1_1 C4_1 1(2) . . . . ?
B2 C1_1 S1_1 C4_1 173(2) . . . . ?
B2 C1_1 C2_1 C3_1 -173(2) . . . . ?
S1_1 C1_1 C2_1 C3_1 -3(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 2(3) . . . . ?
C2_1 C3_1 C4_1 S1_1 -1(3) . . . . ?
C1_1 S1_1 C4_1 C3_1 0(3) . . . . ?
B2 C1_2 C2_2 C3_2 -179(4) . . . . ?
S1_2 C1_2 C2_2 C3_2 -6(4) . . . . ?
C2_2 C1_2 S1_2 C4_2 6(3) . . . . ?
B2 C1_2 S1_2 C4_2 180(3) . . . . ?
C1_2 S1_2 C4_2 C3_2 -5(5) . . . . ?
S1_2 C4_2 C3_2 C2_2 2(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 3(6) . . . . ?
C2_2 C1_2 B2 C12 137(4) . . . . ?
S1_2 C1_2 B2 C12 -34(4) . . . . ?
C2_2 C1_2 B2 B3 -7(5) . . . . ?
S1_2 C1_2 B2 B3 -178.0(19) . . . . ?
C2_2 C1_2 B2 B1 -82(5) . . . . ?
S1_2 C1_2 B2 B1 107(3) . . . . ?
C2_1 C1_1 B2 C12 -38(3) . . . . ?
S1_1 C1_1 B2 C12 152.1(15) . . . . ?
C2_1 C1_1 B2 B3 -177(2) . . . . ?
S1_1 C1_1 B2 B3 14(3) . . . . ?
C2_1 C1_1 B2 B1 105(2) . . . . ?
S1_1 C1_1 B2 B1 -64(2) . . . . ?
C5 B1 B2 C1_2 -9(3) . . . . ?
B3 B1 B2 C1_2 119(3) . . . . ?
C5 B1 B2 C12 128.7(4) . . . . ?
B3 B1 B2 C12 -102.9(4) . . . . ?
C5 B1 B2 C1_1 -10.3(16) . . . . ?
B3 B1 B2 C1_1 118.1(16) . . . . ?
C5 B1 B2 B3 -128.4(4) . . . . ?
C1_2 B2 B3 C19 163(2) . . . . ?
C12 B2 B3 C19 18.9(6) . . . . ?
C1_1 B2 B3 C19 156.5(12) . . . . ?
B1 B2 B3 C19 -97.5(4) . . . . ?
C1_2 B2 B3 C23 19(2) . . . . ?
C12 B2 B3 C23 -125.8(5) . . . . ?
C1_1 B2 B3 C23 11.8(14) . . . . ?
B1 B2 B3 C23 117.8(5) . . . . ?
C1_2 B2 B3 B1 -99(2) . . . . ?
C12 B2 B3 B1 116.5(4) . . . . ?
C1_1 B2 B3 B1 -106.0(13) . . . . ?
C5 B1 B3 C19 -161.9(4) . . . . ?
B2 B1 B3 C19 113.6(4) . . . . ?
C5 B1 B3 C23 -29.4(7) . . . . ?
B2 B1 B3 C23 -113.8(5) . . . . ?
C5 B1 B3 B2 84.5(5) . . . . ?
C7 N5 C5 N9 1.5(5) . . . . ?
C11 N5 C5 N9 -178.3(4) . . . . ?
C7 N5 C5 B1 -173.5(5) . . . . ?
C11 N5 C5 B1 6.7(8) . . . . ?
B2 B1 C5 N9 -76.0(5) . . . . ?
B3 B1 C5 N9 -135.2(5) . . . . ?
B2 B1 C5 N5 98.2(6) . . . . ?
B3 B1 C5 N5 39.0(8) . . . . ?
C35_4 B4 B5 C42_4 -129.5(4) . . . . ?
B6 B4 B5 C42_4 102.2(4) . . . . ?
B6 B4 B5 C1_3 -121.1(7) . . . . ?
C35_4 B4 B5 C1_4 13.5(19) . . . . ?
B6 B4 B5 C1_4 -114.8(19) . . . . ?
C35_4 B4 B5 B6 128.3(4) . . . . ?
C42_4 B5 B6 C49_4 -18.3(6) . . . . ?
C1_4 B5 B6 C49_4 -155(2) . . . . ?
B4 B5 B6 C49_4 99.4(5) . . . . ?
C42_4 B5 B6 C53_4 127.4(5) . . . . ?
C1_4 B5 B6 C53_4 -9(2) . . . . ?
B4 B5 B6 C53_4 -114.9(5) . . . . ?
C42_4 B5 B6 B4 -117.7(4) . . . . ?
C1_3 B5 B6 B4 101.2(9) . . . . ?
C1_4 B5 B6 B4 106(2) . . . . ?
C35_4 B4 B6 C49_4 161.8(4) . . . . ?
B5 B4 B6 C49_4 -111.8(4) . . . . ?
C35_4 B4 B6 C53_4 28.0(7) . . . . ?
B5 B4 B6 C53_4 114.4(5) . . . . ?
C35_4 B4 B6 B5 -86.4(5) . . . . ?
C5 N5 C7 C8 -1.6(5) . . . . ?
C11 N5 C7 C8 178.1(4) . . . . ?
N5 C7 C8 N9 1.0(5) . . . . ?
N5 C5 N9 C8 -0.8(5) . . . . ?
B1 C5 N9 C8 174.8(4) . . . . ?
N5 C5 N9 C10 -177.2(4) . . . . ?
B1 C5 N9 C10 -1.6(7) . . . . ?
C7 C8 N9 C5 -0.2(5) . . . . ?
C7 C8 N9 C10 176.3(4) . . . . ?
C1_2 B2 C12 N16 -50(2) . . . . ?
C1_1 B2 C12 N16 -45.9(14) . . . . ?
B3 B2 C12 N16 97.5(5) . . . . ?
B1 B2 C12 N16 173.3(3) . . . . ?
C1_2 B2 C12 N13 137(2) . . . . ?
C1_1 B2 C12 N13 141.2(13) . . . . ?
B3 B2 C12 N13 -75.4(5) . . . . ?
B1 B2 C12 N13 0.4(6) . . . . ?
N16 C12 N13 C14 0.1(4) . . . . ?
B2 C12 N13 C14 174.0(4) . . . . ?
N16 C12 N13 C18 175.6(3) . . . . ?
B2 C12 N13 C18 -10.5(6) . . . . ?
C12 N13 C14 C15 0.3(4) . . . . ?
C18 N13 C14 C15 -175.4(4) . . . . ?
N13 C14 C15 N16 -0.6(4) . . . . ?
N13 C12 N16 C15 -0.5(4) . . . . ?
B2 C12 N16 C15 -175.2(3) . . . . ?
N13 C12 N16 C17 173.0(3) . . . . ?
B2 C12 N16 C17 -1.7(6) . . . . ?
C14 C15 N16 C12 0.7(5) . . . . ?
C14 C15 N16 C17 -173.0(3) . . . . ?
C23 B3 C19 C26 -58.8(5) . . . . ?
B2 B3 C19 C26 150.0(4) . . . . ?
B1 B3 C19 C26 84.8(4) . . . . ?
C23 B3 C19 C20 66.4(4) . . . . ?
B2 B3 C19 C20 -84.8(5) . . . . ?
B1 B3 C19 C20 -150.0(3) . . . . ?
C26 C19 C20 C21 70.8(5) . . . . ?
B3 C19 C20 C21 -53.1(4) . . . . ?
C19 C20 C21 C22 40.4(5) . . . . ?
C20 C21 C22 C23 -42.1(5) . . . . ?
C21 C22 C23 C24 -67.2(4) . . . . ?
C21 C22 C23 B3 55.7(4) . . . . ?
C19 B3 C23 C24 55.7(5) . . . . ?
B2 B3 C23 C24 -155.4(4) . . . . ?
B1 B3 C23 C24 -78.8(5) . . . . ?
C19 B3 C23 C22 -67.6(4) . . . . ?
B2 B3 C23 C22 81.3(5) . . . . ?
B1 B3 C23 C22 157.9(4) . . . . ?
C22 C23 C24 C25 69.6(5) . . . . ?
B3 C23 C24 C25 -50.0(5) . . . . ?
C23 C24 C25 C26 42.6(6) . . . . ?
C24 C25 C26 C19 -45.1(6) . . . . ?
C20 C19 C26 C25 -65.6(5) . . . . ?
B3 C19 C26 C25 55.9(5) . . . . ?
B6 B5 C1_3 C2_3 173.8(19) . . . . ?
B4 B5 C1_3 C2_3 -109(2) . . . . ?
B6 B5 C1_3 S1_3 -11.8(17) . . . . ?
B4 B5 C1_3 S1_3 65.5(13) . . . . ?
C2_3 C1_3 S1_3 C4_3 -0.1(17) . . . . ?
B5 C1_3 S1_3 C4_3 -175.5(12) . . . . ?
B5 C1_3 C2_3 C3_3 175.9(18) . . . . ?
S1_3 C1_3 C2_3 C3_3 1(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1(3) . . . . ?
C2_3 C3_3 C4_3 S1_3 1(2) . . . . ?
C1_3 S1_3 C4_3 C3_3 -0.7(15) . . . . ?
C42_4 B5 C1_4 C2_4 -166(4) . . . . ?
B6 B5 C1_4 C2_4 -30(6) . . . . ?
B4 B5 C1_4 C2_4 47(5) . . . . ?
C42_4 B5 C1_4 S1_4 38(4) . . . . ?
B6 B5 C1_4 S1_4 173.8(19) . . . . ?
B4 B5 C1_4 S1_4 -109(3) . . . . ?
B5 C1_4 C2_4 C3_4 -164(4) . . . . ?
S1_4 C1_4 C2_4 C3_4 -7(5) . . . . ?
C2_4 C1_4 S1_4 C4_4 9(5) . . . . ?
B5 C1_4 S1_4 C4_4 168(4) . . . . ?
C1_4 S1_4 C4_4 C3_4 -9(6) . . . . ?
S1_4 C4_4 C3_4 C2_4 7(7) . . . . ?
C1_4 C2_4 C3_4 C4_4 0(6) . . . . ?
B5 B4 C35_4 N36_4 73.2(5) . . . . ?
B6 B4 C35_4 N36_4 133.7(5) . . . . ?
B5 B4 C35_4 N39_4 -99.8(5) . . . . ?
B6 B4 C35_4 N39_4 -39.3(8) . . . . ?
N39_4 C35_4 N36_4 C37_4 1.6(5) . . . . ?
B4 C35_4 N36_4 C37_4 -173.0(4) . . . . ?
N39_4 C35_4 N36_4 C41_4 179.1(4) . . . . ?
B4 C35_4 N36_4 C41_4 4.4(7) . . . . ?
C35_4 N36_4 C37_4 C38_4 -0.8(5) . . . . ?
C41_4 N36_4 C37_4 C38_4 -178.2(4) . . . . ?
N36_4 C37_4 C38_4 N39_4 -0.3(5) . . . . ?
N36_4 C35_4 N39_4 C38_4 -1.8(5) . . . . ?
B4 C35_4 N39_4 C38_4 172.1(5) . . . . ?
N36_4 C35_4 N39_4 C40_4 178.2(4) . . . . ?
B4 C35_4 N39_4 C40_4 -7.9(8) . . . . ?
C37_4 C38_4 N39_4 C35_4 1.4(5) . . . . ?
C37_4 C38_4 N39_4 C40_4 -178.7(4) . . . . ?
C1_4 B5 C42_4 N46_4 -142(2) . . . . ?
B6 B5 C42_4 N46_4 78.2(5) . . . . ?
B4 B5 C42_4 N46_4 1.7(6) . . . . ?
C1_4 B5 C42_4 N43_4 48(2) . . . . ?
B6 B5 C42_4 N43_4 -92.2(5) . . . . ?
B4 B5 C42_4 N43_4 -168.7(3) . . . . ?
N46_4 C42_4 N43_4 C44_4 -2.0(4) . . . . ?
B5 C42_4 N43_4 C44_4 170.9(3) . . . . ?
N46_4 C42_4 N43_4 C48_4 -176.3(3) . . . . ?
B5 C42_4 N43_4 C48_4 -3.4(6) . . . . ?
C42_4 N43_4 C44_4 C45_4 0.7(4) . . . . ?
C48_4 N43_4 C44_4 C45_4 175.2(4) . . . . ?
N43_4 C44_4 C45_4 N46_4 0.9(4) . . . . ?
N43_4 C42_4 N46_4 C45_4 2.6(4) . . . . ?
B5 C42_4 N46_4 C45_4 -169.1(4) . . . . ?
N43_4 C42_4 N46_4 C47_4 -173.2(3) . . . . ?
B5 C42_4 N46_4 C47_4 15.2(6) . . . . ?
C44_4 C45_4 N46_4 C42_4 -2.3(4) . . . . ?
C44_4 C45_4 N46_4 C47_4 173.8(3) . . . . ?
C53_4 B6 C49_4 C50_4 57.2(5) . . . . ?
B5 B6 C49_4 C50_4 -150.8(4) . . . . ?
B4 B6 C49_4 C50_4 -86.0(4) . . . . ?
C53_4 B6 C49_4 C56_4 -67.3(4) . . . . ?
B5 B6 C49_4 C56_4 84.7(5) . . . . ?
B4 B6 C49_4 C56_4 149.5(3) . . . . ?
C56_4 C49_4 C50_4 C51_4 66.0(5) . . . . ?
B6 C49_4 C50_4 C51_4 -54.7(5) . . . . ?
C49_4 C50_4 C51_4 C52_4 47.3(6) . . . . ?
C50_4 C51_4 C52_4 C53_4 -46.6(6) . . . . ?
C51_4 C52_4 C53_4 C54_4 -66.6(5) . . . . ?
C51_4 C52_4 C53_4 B6 53.5(5) . . . . ?
C49_4 B6 C53_4 C54_4 67.5(5) . . . . ?
B5 B6 C53_4 C54_4 -81.8(5) . . . . ?
B4 B6 C53_4 C54_4 -156.5(4) . . . . ?
C49_4 B6 C53_4 C52_4 -56.6(5) . . . . ?
B5 B6 C53_4 C52_4 154.1(4) . . . . ?
B4 B6 C53_4 C52_4 79.4(5) . . . . ?
C52_4 C53_4 C54_4 C55_4 69.2(5) . . . . ?
B6 C53_4 C54_4 C55_4 -53.9(5) . . . . ?
C53_4 C54_4 C55_4 C56_4 39.2(6) . . . . ?
C54_4 C55_4 C56_4 C49_4 -38.3(6) . . . . ?
C50_4 C49_4 C56_4 C55_4 -70.8(5) . . . . ?
B6 C49_4 C56_4 C55_4 52.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 1007674'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H43 B3 N4 S Si'

_chemical_formula_sum            'C25 H43 B3 N4 S Si'
_chemical_formula_weight         491.21

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'
S S 0.1246 0.1234 '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
_symmetry_space_group_name_Hall  '-P 2yn'

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                   12.667(5)
_cell_length_b                   14.559(7)
_cell_length_c                   15.099(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.373(10)
_cell_angle_gamma                90.00
_cell_volume                     2777(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            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
;
  The crystal was immersed in a film of perfluoropolyether oil, mounted
on a polyimide microloop (MicroMounts of MiTeGen) and transferred to
stream of cold nitrogen (Oxford Cryostream 700).
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            41976
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.81
_reflns_number_total             5870
_reflns_number_gt                4853
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0480P)²+0.9450P] 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         5870
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
H111 H -0.0022(13) 0.5748(12) 0.1852(11) 0.027(4) Uiso 1 1 d . . .
H2 H -0.0470(14) 0.5849(13) 0.0665(12) 0.033(5) Uiso 1 1 d . . .
S1 S 0.26600(3) 0.70033(3) 0.20271(2) 0.02141(10) Uani 1 1 d . . .
Si1 Si 0.51086(3) 0.72190(3) 0.18583(3) 0.02322(11) Uani 1 1 d . . .
C1 C -0.03108(11) 0.80183(10) 0.08846(10) 0.0219(3) Uani 1 1 d . . .
B1 B 0.04477(12) 0.72442(12) 0.13343(10) 0.0194(3) Uani 1 1 d . . .
N2 N -0.02523(10) 0.89346(9) 0.11047(9) 0.0275(3) Uani 1 1 d . . .
B2 B 0.02223(13) 0.60415(12) 0.11389(10) 0.0204(3) Uani 1 1 d . . .
B3 B -0.00756(12) 0.66736(12) 0.22055(11) 0.0212(3) Uani 1 1 d . . .
C3 C -0.10469(14) 0.94377(13) 0.06480(12) 0.0367(4) Uani 1 1 d . . .
H3 H -0.1164 1.0080 0.0692 0.044 Uiso 1 1 calc R . .
C4 C -0.16167(14) 0.88442(13) 0.01326(12) 0.0370(4) Uani 1 1 d . . .
H4 H -0.2221 0.8986 -0.0255 0.044 Uiso 1 1 calc R . .
N5 N -0.11630(10) 0.79829(9) 0.02684(9) 0.0262(3) Uani 1 1 d . . .
C6 C 0.04534(14) 0.93349(12) 0.18119(12) 0.0349(4) Uani 1 1 d . . .
H6A H 0.0735 0.8847 0.2210 0.052 Uiso 1 1 calc R . .
H6B H 0.0059 0.9777 0.2148 0.052 Uiso 1 1 calc R . .
H6C H 0.1040 0.9649 0.1551 0.052 Uiso 1 1 calc R . .
C7 C -0.15844(13) 0.71774(12) -0.02183(11) 0.0319(4) Uani 1 1 d . . .
H7A H -0.0998 0.6788 -0.0379 0.048 Uiso 1 1 calc R . .
H7B H -0.1999 0.7376 -0.0759 0.048 Uiso 1 1 calc R . .
H7C H -0.2039 0.6828 0.0157 0.048 Uiso 1 1 calc R . .
C8 C 0.12730(11) 0.55263(10) 0.09037(9) 0.0200(3) Uani 1 1 d . . .
N9 N 0.17641(10) 0.56806(9) 0.01489(8) 0.0230(3) Uani 1 1 d . . .
C10 C 0.26970(12) 0.51926(11) 0.01550(11) 0.0295(3) Uani 1 1 d . . .
H10 H 0.3179 0.5190 -0.0297 0.035 Uiso 1 1 calc R . .
C11 C 0.27965(12) 0.47214(11) 0.09211(11) 0.0291(3) Uani 1 1 d . . .
H11 H 0.3366 0.4328 0.1117 0.035 Uiso 1 1 calc R . .
N12 N 0.19124(9) 0.49173(9) 0.13707(8) 0.0228(3) Uani 1 1 d . . .
C13 C 0.13313(13) 0.62539(12) -0.05804(10) 0.0298(3) Uani 1 1 d . . .
H13A H 0.0762 0.5922 -0.0920 0.045 Uiso 1 1 calc R . .
H13B H 0.1892 0.6404 -0.0970 0.045 Uiso 1 1 calc R . .
H13C H 0.1049 0.6822 -0.0342 0.045 Uiso 1 1 calc R . .
C14 C 0.17142(13) 0.45264(12) 0.22315(10) 0.0309(4) Uani 1 1 d . . .
H14A H 0.1940 0.4963 0.2703 0.046 Uiso 1 1 calc R . .
H14B H 0.2113 0.3953 0.2321 0.046 Uiso 1 1 calc R . .
H14C H 0.0956 0.4401 0.2250 0.046 Uiso 1 1 calc R . .
C15 C 0.16634(11) 0.75347(10) 0.13393(9) 0.0195(3) Uani 1 1 d . . .
C16 C 0.21690(12) 0.81382(11) 0.08039(10) 0.0239(3) Uani 1 1 d . . .
H16 H 0.1790 0.8521 0.0380 0.029 Uiso 1 1 calc R . .
C17 C 0.32942(12) 0.81485(11) 0.09296(10) 0.0248(3) Uani 1 1 d . . .
H17 H 0.3722 0.8540 0.0603 0.030 Uiso 1 1 calc R . .
C18 C 0.37105(11) 0.75464(11) 0.15621(9) 0.0218(3) Uani 1 1 d . . .
C19 C 0.59795(13) 0.81877(13) 0.15612(13) 0.0382(4) Uani 1 1 d . . .
H19A H 0.5774 0.8390 0.0953 0.057 Uiso 1 1 calc R . .
H19B H 0.6718 0.7982 0.1601 0.057 Uiso 1 1 calc R . .
H19C H 0.5903 0.8699 0.1973 0.057 Uiso 1 1 calc R . .
C20 C 0.52419(13) 0.69698(12) 0.30773(10) 0.0309(4) Uani 1 1 d . . .
H20A H 0.5045 0.7516 0.3406 0.046 Uiso 1 1 calc R . .
H20B H 0.5977 0.6803 0.3257 0.046 Uiso 1 1 calc R . .
H20C H 0.4774 0.6459 0.3207 0.046 Uiso 1 1 calc R . .
C21 C 0.54784(14) 0.61696(13) 0.12308(11) 0.0364(4) Uani 1 1 d . . .
H21A H 0.4993 0.5667 0.1347 0.055 Uiso 1 1 calc R . .
H21B H 0.6205 0.5989 0.1424 0.055 Uiso 1 1 calc R . .
H21C H 0.5430 0.6305 0.0593 0.055 Uiso 1 1 calc R . .
C31 C 0.05000(12) 0.65379(11) 0.32019(9) 0.0248(3) Uani 1 1 d . . .
H31 H 0.1265 0.6394 0.3149 0.030 Uiso 1 1 calc R . .
C32 C -0.13309(11) 0.67883(11) 0.23325(10) 0.0250(3) Uani 1 1 d . . .
H32 H -0.1714 0.6849 0.1731 0.030 Uiso 1 1 calc R . .
C33 C -0.14622(13) 0.76998(12) 0.28430(11) 0.0313(4) Uani 1 1 d . . .
H33A H -0.2202 0.7735 0.3010 0.038 Uiso 1 1 calc R . .
H33B H -0.1357 0.8214 0.2430 0.038 Uiso 1 1 calc R . .
C34 C 0.04213(13) 0.74754(12) 0.36657(10) 0.0322(4) Uani 1 1 d . . .
H34A H 0.0846 0.7928 0.3356 0.039 Uiso 1 1 calc R . .
H34B H 0.0741 0.7419 0.4282 0.039 Uiso 1 1 calc R . .
C35 C -0.17700(12) 0.59418(12) 0.27929(11) 0.0304(4) Uani 1 1 d . . .
H35A H -0.2535 0.6035 0.2856 0.036 Uiso 1 1 calc R . .
H35B H -0.1694 0.5397 0.2411 0.036 Uiso 1 1 calc R . .
C36 C 0.00029(13) 0.57465(12) 0.37174(10) 0.0299(4) Uani 1 1 d . . .
H36A H 0.0224 0.5156 0.3465 0.036 Uiso 1 1 calc R . .
H36B H 0.0300 0.5770 0.4343 0.036 Uiso 1 1 calc R . .
C37 C -0.12145(13) 0.57514(13) 0.37099(11) 0.0322(4) Uani 1 1 d . . .
H37A H -0.1453 0.5148 0.3922 0.039 Uiso 1 1 calc R . .
H37B H -0.1430 0.6225 0.4130 0.039 Uiso 1 1 calc R . .
C38 C -0.07153(14) 0.78522(13) 0.36940(11) 0.0351(4) Uani 1 1 d . . .
H38A H -0.0671 0.8520 0.3814 0.042 Uiso 1 1 calc R . .
H38B H -0.1041 0.7562 0.4200 0.042 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
S1 C18 1.7412(15) . ?
S1 C15 1.7523(15) . ?
Si1 C18 1.8555(16) . ?
Si1 C19 1.8662(19) . ?
Si1 C20 1.8710(18) . ?
Si1 C21 1.8758(19) . ?
C1 N5 1.3713(19) . ?
C1 N2 1.375(2) . ?
C1 B1 1.598(2) . ?
B1 C15 1.596(2) . ?
B1 B3 1.730(2) . ?
B1 B2 1.795(3) . ?
N2 C3 1.385(2) . ?
N2 C6 1.461(2) . ?
B2 C8 1.591(2) . ?
B2 H111 1.220(16) . ?
B2 H2 1.124(17) . ?
B3 C32 1.625(2) . ?
B3 C31 1.633(2) . ?
B3 H111 1.452(17) . ?
C3 C4 1.337(3) . ?
C3 H3 0.9500 . ?
C4 N5 1.388(2) . ?
C4 H4 0.9500 . ?
N5 C7 1.463(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N9 1.3582(19) . ?
C8 N12 1.3610(19) . ?
N9 C10 1.378(2) . ?
N9 C13 1.455(2) . ?
C10 C11 1.342(2) . ?
C10 H10 0.9500 . ?
C11 N12 1.383(2) . ?
C11 H11 0.9500 . ?
N12 C14 1.458(2) . ?
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 1.384(2) . ?
C16 C17 1.424(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(2) . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C34 1.541(2) . ?
C31 C36 1.551(2) . ?
C31 H31 1.0000 . ?
C32 C35 1.540(2) . ?
C32 C33 1.550(2) . ?
C32 H32 1.0000 . ?
C33 C38 1.552(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C38 1.544(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.530(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.541(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

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
C18 S1 C15 95.67(7) . . ?
C18 Si1 C19 108.59(8) . . ?
C18 Si1 C20 107.45(7) . . ?
C19 Si1 C20 111.86(8) . . ?
C18 Si1 C21 110.97(7) . . ?
C19 Si1 C21 108.61(9) . . ?
C20 Si1 C21 109.37(8) . . ?
N5 C1 N2 103.03(12) . . ?
N5 C1 B1 132.72(14) . . ?
N2 C1 B1 124.17(13) . . ?
C15 B1 C1 111.33(12) . . ?
C15 B1 B3 123.30(12) . . ?
C1 B1 B3 114.13(12) . . ?
C15 B1 B2 113.61(12) . . ?
C1 B1 B2 122.35(12) . . ?
B3 B1 B2 65.86(10) . . ?
C1 N2 C3 111.65(14) . . ?
C1 N2 C6 125.62(13) . . ?
C3 N2 C6 122.26(15) . . ?
C8 B2 B1 111.79(12) . . ?
C8 B2 H111 107.8(8) . . ?
B1 B2 H111 104.1(8) . . ?
C8 B2 H2 111.4(9) . . ?
B1 B2 H2 117.0(10) . . ?
H111 B2 H2 103.7(12) . . ?
C32 B3 C31 106.01(12) . . ?
C32 B3 B1 118.40(12) . . ?
C31 B3 B1 126.05(12) . . ?
C32 B3 H111 102.2(6) . . ?
C31 B3 H111 101.3(7) . . ?
B1 B3 H111 97.7(7) . . ?
C4 C3 N2 106.70(16) . . ?
C4 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C3 C4 N5 107.39(14) . . ?
C3 C4 H4 126.3 . . ?
N5 C4 H4 126.3 . . ?
C1 N5 C4 111.22(14) . . ?
C1 N5 C7 127.52(13) . . ?
C4 N5 C7 121.25(13) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N9 C8 N12 104.48(12) . . ?
N9 C8 B2 123.62(13) . . ?
N12 C8 B2 131.78(13) . . ?
C8 N9 C10 110.88(13) . . ?
C8 N9 C13 124.03(13) . . ?
C10 N9 C13 125.04(13) . . ?
C11 C10 N9 107.06(13) . . ?
C11 C10 H10 126.5 . . ?
N9 C10 H10 126.5 . . ?
C10 C11 N12 106.94(14) . . ?
C10 C11 H11 126.5 . . ?
N12 C11 H11 126.5 . . ?
C8 N12 C11 110.62(13) . . ?
C8 N12 C14 125.45(12) . . ?
C11 N12 C14 123.93(13) . . ?
N9 C13 H13A 109.5 . . ?
N9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N12 C14 H14A 109.5 . . ?
N12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 B1 130.89(13) . . ?
C16 C15 S1 106.38(11) . . ?
B1 C15 S1 122.48(11) . . ?
C15 C16 C17 115.59(13) . . ?
C15 C16 H16 122.2 . . ?
C17 C16 H16 122.2 . . ?
C18 C17 C16 114.45(13) . . ?
C18 C17 H17 122.8 . . ?
C16 C17 H17 122.8 . . ?
C17 C18 S1 107.81(11) . . ?
C17 C18 Si1 129.88(11) . . ?
S1 C18 Si1 122.07(9) . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C34 C31 C36 112.78(13) . . ?
C34 C31 B3 105.77(13) . . ?
C36 C31 B3 112.49(12) . . ?
C34 C31 H31 108.6 . . ?
C36 C31 H31 108.6 . . ?
B3 C31 H31 108.6 . . ?
C35 C32 C33 113.87(13) . . ?
C35 C32 B3 111.20(13) . . ?
C33 C32 B3 106.85(13) . . ?
C35 C32 H32 108.3 . . ?
C33 C32 H32 108.3 . . ?
B3 C32 H32 108.3 . . ?
C32 C33 C38 116.89(14) . . ?
C32 C33 H33A 108.1 . . ?
C38 C33 H33A 108.1 . . ?
C32 C33 H33B 108.1 . . ?
C38 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C31 C34 C38 114.83(13) . . ?
C31 C34 H34A 108.6 . . ?
C38 C34 H34A 108.6 . . ?
C31 C34 H34B 108.6 . . ?
C38 C34 H34B 108.6 . . ?
H34A C34 H34B 107.5 . . ?
C37 C35 C32 113.37(14) . . ?
C37 C35 H35A 108.9 . . ?
C32 C35 H35A 108.9 . . ?
C37 C35 H35B 108.9 . . ?
C32 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C31 115.93(14) . . ?
C37 C36 H36A 108.3 . . ?
C31 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
C31 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C35 C37 C36 113.48(13) . . ?
C35 C37 H37A 108.9 . . ?
C36 C37 H37A 108.9 . . ?
C35 C37 H37B 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C34 C38 C33 115.90(13) . . ?
C34 C38 H38A 108.3 . . ?
C33 C38 H38A 108.3 . . ?
C34 C38 H38B 108.3 . . ?
C33 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 C1 B1 C15 134.03(16) . . . . ?
N2 C1 B1 C15 -49.90(19) . . . . ?
N5 C1 B1 B3 -80.8(2) . . . . ?
N2 C1 B1 B3 95.25(17) . . . . ?
N5 C1 B1 B2 -5.1(2) . . . . ?
N2 C1 B1 B2 170.97(13) . . . . ?
N5 C1 N2 C3 0.70(17) . . . . ?
B1 C1 N2 C3 -176.33(14) . . . . ?
N5 C1 N2 C6 172.91(15) . . . . ?
B1 C1 N2 C6 -4.1(2) . . . . ?
C15 B1 B2 C8 -6.30(16) . . . . ?
C1 B1 B2 C8 131.99(14) . . . . ?
B3 B1 B2 C8 -123.73(13) . . . . ?
C15 B1 B3 C32 154.48(14) . . . . ?
C1 B1 B3 C32 14.04(19) . . . . ?
B2 B1 B3 C32 -102.18(14) . . . . ?
C15 B1 B3 C31 13.1(2) . . . . ?
C1 B1 B3 C31 -127.36(15) . . . . ?
B2 B1 B3 C31 116.42(16) . . . . ?
C1 N2 C3 C4 -0.1(2) . . . . ?
C6 N2 C3 C4 -172.56(16) . . . . ?
N2 C3 C4 N5 -0.6(2) . . . . ?
N2 C1 N5 C4 -1.09(17) . . . . ?
B1 C1 N5 C4 175.57(16) . . . . ?
N2 C1 N5 C7 178.34(15) . . . . ?
B1 C1 N5 C7 -5.0(3) . . . . ?
C3 C4 N5 C1 1.1(2) . . . . ?
C3 C4 N5 C7 -178.36(15) . . . . ?
B1 B2 C8 N9 -66.67(17) . . . . ?
B1 B2 C8 N12 108.71(17) . . . . ?
N12 C8 N9 C10 -1.15(16) . . . . ?
B2 C8 N9 C10 175.29(13) . . . . ?
N12 C8 N9 C13 176.33(13) . . . . ?
B2 C8 N9 C13 -7.2(2) . . . . ?
C8 N9 C10 C11 0.21(18) . . . . ?
C13 N9 C10 C11 -177.25(14) . . . . ?
N9 C10 C11 N12 0.83(18) . . . . ?
N9 C8 N12 C11 1.68(16) . . . . ?
B2 C8 N12 C11 -174.35(15) . . . . ?
N9 C8 N12 C14 -179.05(14) . . . . ?
B2 C8 N12 C14 4.9(2) . . . . ?
C10 C11 N12 C8 -1.60(18) . . . . ?
C10 C11 N12 C14 179.11(15) . . . . ?
C1 B1 C15 C16 -23.9(2) . . . . ?
B3 B1 C15 C16 -165.25(15) . . . . ?
B2 B1 C15 C16 119.04(17) . . . . ?
C1 B1 C15 S1 162.71(10) . . . . ?
B3 B1 C15 S1 21.31(19) . . . . ?
B2 B1 C15 S1 -54.40(16) . . . . ?
C18 S1 C15 C16 -2.50(11) . . . . ?
C18 S1 C15 B1 172.34(12) . . . . ?
B1 C15 C16 C17 -172.72(14) . . . . ?
S1 C15 C16 C17 1.52(16) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C16 C17 C18 S1 -2.45(17) . . . . ?
C16 C17 C18 Si1 171.88(12) . . . . ?
C15 S1 C18 C17 2.86(12) . . . . ?
C15 S1 C18 Si1 -172.00(9) . . . . ?
C19 Si1 C18 C17 26.36(17) . . . . ?
C20 Si1 C18 C17 147.52(15) . . . . ?
C21 Si1 C18 C17 -92.95(16) . . . . ?
C19 Si1 C18 S1 -160.02(10) . . . . ?
C20 Si1 C18 S1 -38.86(12) . . . . ?
C21 Si1 C18 S1 80.67(12) . . . . ?
C32 B3 C31 C34 -69.93(15) . . . . ?
B1 B3 C31 C34 75.26(18) . . . . ?
C32 B3 C31 C36 53.61(17) . . . . ?
B1 B3 C31 C36 -161.21(14) . . . . ?
C31 B3 C32 C35 -59.02(16) . . . . ?
B1 B3 C32 C35 152.63(13) . . . . ?
C31 B3 C32 C33 65.79(16) . . . . ?
B1 B3 C32 C33 -82.55(16) . . . . ?
C35 C32 C33 C38 74.06(18) . . . . ?
B3 C32 C33 C38 -49.11(18) . . . . ?
C36 C31 C34 C38 -66.95(17) . . . . ?
B3 C31 C34 C38 56.40(17) . . . . ?
C33 C32 C35 C37 -61.85(18) . . . . ?
B3 C32 C35 C37 58.92(17) . . . . ?
C34 C31 C36 C37 71.05(17) . . . . ?
B3 C31 C36 C37 -48.49(18) . . . . ?
C32 C35 C37 C36 -49.5(2) . . . . ?
C31 C36 C37 C35 44.7(2) . . . . ?
C31 C34 C38 C33 -39.5(2) . . . . ?
C32 C33 C38 C34 35.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.81
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.050


_database_code_depnum_ccdc_archive 'CCDC 1007675'
