# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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.
#
#  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_mx1830

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 B N S4'
_chemical_formula_sum            'C20 H16 B N S4'
_chemical_formula_weight         409.39

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)/n

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

_cell_length_a                   14.530(5)
_cell_length_b                   7.119(2)
_cell_length_c                   17.336(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.113(5)
_cell_angle_gamma                90.00
_cell_volume                     1792.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5918
_cell_measurement_theta_min      1.18
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8434
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13097
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4094
_reflns_number_gt                3725
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 Ver 1.1'
_computing_publication_material  'SHELX97 (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)+(0.0347P)²+1.5632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4094
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.09407(4) 0.15208(9) 0.28309(3) 0.02369(16) Uani 1 1 d . . .
S2 S 0.80466(4) 0.34600(10) -0.10309(3) 0.02528(16) Uani 1 1 d . . .
S3 S 0.89288(4) 0.21465(9) 0.37747(3) 0.02206(16) Uani 1 1 d . . .
S4 S 0.61086(4) 0.28529(9) 0.00208(3) 0.02400(16) Uani 1 1 d . . .
N1 N 0.81322(13) 0.2471(3) 0.15858(11) 0.0194(4) Uani 1 1 d . . .
C1 C 0.98586(16) 0.1842(3) 0.23960(13) 0.0200(5) Uani 1 1 d . . .
C2 C 0.98820(17) 0.1981(3) 0.16001(13) 0.0210(5) Uani 1 1 d . . .
C3 C 1.08120(17) 0.1776(4) 0.13554(14) 0.0237(5) Uani 1 1 d . . .
H3 H 1.0965 0.1808 0.0828 0.028 Uiso 1 1 calc R . .
C4 C 1.14562(17) 0.1532(4) 0.19376(14) 0.0227(5) Uani 1 1 d . . .
C5 C 1.24785(17) 0.1343(4) 0.18785(15) 0.0299(6) Uani 1 1 d . . .
H5A H 1.2782 0.2467 0.2093 0.045 Uiso 1 1 calc R . .
H5B H 1.2630 0.1205 0.1335 0.045 Uiso 1 1 calc R . .
H5C H 1.2692 0.0234 0.2168 0.045 Uiso 1 1 calc R . .
C6 C 0.90276(17) 0.2090(3) 0.27861(13) 0.0202(5) Uani 1 1 d . . .
C7 C 0.81871(16) 0.2449(3) 0.24021(13) 0.0200(5) Uani 1 1 d . . .
C8 C 0.74782(16) 0.2857(3) 0.29367(13) 0.0212(5) Uani 1 1 d . . .
H8 H 0.6865 0.3183 0.2781 0.025 Uiso 1 1 calc R . .
C9 C 0.77783(17) 0.2726(3) 0.36874(14) 0.0218(5) Uani 1 1 d . . .
C10 C 0.72294(19) 0.3017(4) 0.43968(14) 0.0282(6) Uani 1 1 d . . .
H10A H 0.7106 0.1798 0.4635 0.042 Uiso 1 1 calc R . .
H10B H 0.6645 0.3634 0.4252 0.042 Uiso 1 1 calc R . .
H10C H 0.7580 0.3808 0.4765 0.042 Uiso 1 1 calc R . .
C11 C 0.88947(17) 0.2738(3) 0.02791(13) 0.0213(5) Uani 1 1 d . . .
C12 C 0.95786(17) 0.2838(4) -0.03020(13) 0.0234(5) Uani 1 1 d . . .
H12 H 1.0217 0.2664 -0.0187 0.028 Uiso 1 1 calc R . .
C13 C 0.92388(17) 0.3200(4) -0.10242(14) 0.0242(5) Uani 1 1 d . . .
C14 C 0.80256(17) 0.3047(3) -0.00509(13) 0.0194(5) Uani 1 1 d . . .
C15 C 0.97418(19) 0.3303(4) -0.17621(14) 0.0296(6) Uani 1 1 d . . .
H15A H 0.9661 0.2121 -0.2046 0.044 Uiso 1 1 calc R . .
H15B H 1.0399 0.3515 -0.1645 0.044 Uiso 1 1 calc R . .
H15C H 0.9495 0.4342 -0.2077 0.044 Uiso 1 1 calc R . .
C16 C 0.72289(17) 0.2913(3) 0.03963(13) 0.0207(5) Uani 1 1 d . . .
C17 C 0.72638(16) 0.2543(3) 0.11824(13) 0.0194(5) Uani 1 1 d . . .
C18 C 0.63731(17) 0.2121(3) 0.14580(14) 0.0218(5) Uani 1 1 d . . .
H18 H 0.6271 0.1780 0.1978 0.026 Uiso 1 1 calc R . .
C19 C 0.56846(17) 0.2252(3) 0.09073(14) 0.0223(5) Uani 1 1 d . . .
C20 C 0.46762(17) 0.1919(4) 0.09872(15) 0.0291(6) Uani 1 1 d . . .
H20A H 0.4347 0.3118 0.0949 0.044 Uiso 1 1 calc R . .
H20B H 0.4572 0.1343 0.1490 0.044 Uiso 1 1 calc R . .
H20C H 0.4450 0.1077 0.0575 0.044 Uiso 1 1 calc R . .
B1 B 0.89860(18) 0.2382(4) 0.11453(15) 0.0202(6) Uani 1 1 d . . .


_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 C1 1.734(2) . ?
S1 C4 1.745(3) . ?
S2 C14 1.726(2) . ?
S2 C13 1.742(3) . ?
S3 C9 1.723(3) . ?
S3 C6 1.726(2) . ?
S4 C19 1.730(3) . ?
S4 C16 1.731(2) . ?
N1 C7 1.415(3) . ?
N1 C17 1.421(3) . ?
N1 B1 1.482(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.438(3) . ?
C2 B1 1.524(3) . ?
C3 C4 1.362(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.499(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.393(3) . ?
C7 C8 1.440(3) . ?
C8 C9 1.360(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.505(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.385(3) . ?
C11 C12 1.443(3) . ?
C11 B1 1.524(3) . ?
C12 C13 1.354(3) . ?
C12 H12 0.9500 . ?
C13 C15 1.498(3) . ?
C14 C16 1.420(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.387(3) . ?
C17 C18 1.428(3) . ?
C18 C19 1.360(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.496(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 91.47(12) . . ?
C14 S2 C13 91.66(12) . . ?
C9 S3 C6 91.97(12) . . ?
C19 S4 C16 91.88(11) . . ?
C7 N1 C17 120.6(2) . . ?
C7 N1 B1 119.85(19) . . ?
C17 N1 B1 119.54(19) . . ?
C2 C1 C6 121.3(2) . . ?
C2 C1 S1 112.79(18) . . ?
C6 C1 S1 125.75(18) . . ?
C1 C2 C3 110.1(2) . . ?
C1 C2 B1 118.5(2) . . ?
C3 C2 B1 131.3(2) . . ?
C4 C3 C2 114.9(2) . . ?
C4 C3 H3 122.5 . . ?
C2 C3 H3 122.5 . . ?
C3 C4 C5 128.1(2) . . ?
C3 C4 S1 110.64(19) . . ?
C5 C4 S1 121.28(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C1 122.9(2) . . ?
C7 C6 S3 111.52(18) . . ?
C1 C6 S3 125.50(18) . . ?
C6 C7 N1 119.8(2) . . ?
C6 C7 C8 111.4(2) . . ?
N1 C7 C8 128.8(2) . . ?
C9 C8 C7 113.0(2) . . ?
C9 C8 H8 123.5 . . ?
C7 C8 H8 123.5 . . ?
C8 C9 C10 127.7(2) . . ?
C8 C9 S3 112.10(18) . . ?
C10 C9 S3 120.20(18) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 110.2(2) . . ?
C14 C11 B1 118.6(2) . . ?
C12 C11 B1 131.2(2) . . ?
C13 C12 C11 114.7(2) . . ?
C13 C12 H12 122.6 . . ?
C11 C12 H12 122.6 . . ?
C12 C13 C15 128.8(2) . . ?
C12 C13 S2 110.80(19) . . ?
C15 C13 S2 120.35(18) . . ?
C11 C14 C16 120.9(2) . . ?
C11 C14 S2 112.63(18) . . ?
C16 C14 S2 126.40(18) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C14 123.2(2) . . ?
C17 C16 S4 111.38(18) . . ?
C14 C16 S4 124.79(18) . . ?
C16 C17 N1 119.3(2) . . ?
C16 C17 C18 111.6(2) . . ?
N1 C17 C18 128.8(2) . . ?
C19 C18 C17 113.8(2) . . ?
C19 C18 H18 123.1 . . ?
C17 C18 H18 123.1 . . ?
C18 C19 C20 128.4(2) . . ?
C18 C19 S4 111.3(2) . . ?
C20 C19 S4 120.23(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 B1 C11 117.2(2) . . ?
N1 B1 C2 117.2(2) . . ?
C11 B1 C2 125.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1 C1 C2 -0.8(2) . . . . ?
C4 S1 C1 C6 -176.2(2) . . . . ?
C6 C1 C2 C3 176.8(2) . . . . ?
S1 C1 C2 C3 1.2(3) . . . . ?
C6 C1 C2 B1 -0.9(4) . . . . ?
S1 C1 C2 B1 -176.45(18) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
B1 C2 C3 C4 176.1(3) . . . . ?
C2 C3 C4 C5 -177.8(3) . . . . ?
C2 C3 C4 S1 0.6(3) . . . . ?
C1 S1 C4 C3 0.1(2) . . . . ?
C1 S1 C4 C5 178.6(2) . . . . ?
C2 C1 C6 C7 1.2(4) . . . . ?
S1 C1 C6 C7 176.20(19) . . . . ?
C2 C1 C6 S3 -174.23(19) . . . . ?
S1 C1 C6 S3 0.8(3) . . . . ?
C9 S3 C6 C7 -1.88(19) . . . . ?
C9 S3 C6 C1 174.0(2) . . . . ?
C1 C6 C7 N1 3.7(4) . . . . ?
S3 C6 C7 N1 179.69(18) . . . . ?
C1 C6 C7 C8 -173.3(2) . . . . ?
S3 C6 C7 C8 2.7(3) . . . . ?
C17 N1 C7 C6 170.2(2) . . . . ?
B1 N1 C7 C6 -8.7(3) . . . . ?
C17 N1 C7 C8 -13.5(4) . . . . ?
B1 N1 C7 C8 167.7(2) . . . . ?
C6 C7 C8 C9 -2.5(3) . . . . ?
N1 C7 C8 C9 -179.1(2) . . . . ?
C7 C8 C9 C10 -178.8(2) . . . . ?
C7 C8 C9 S3 1.0(3) . . . . ?
C6 S3 C9 C8 0.5(2) . . . . ?
C6 S3 C9 C10 -179.7(2) . . . . ?
C14 C11 C12 C13 0.0(3) . . . . ?
B1 C11 C12 C13 -179.5(3) . . . . ?
C11 C12 C13 C15 -176.7(3) . . . . ?
C11 C12 C13 S2 0.5(3) . . . . ?
C14 S2 C13 C12 -0.6(2) . . . . ?
C14 S2 C13 C15 176.9(2) . . . . ?
C12 C11 C14 C16 176.3(2) . . . . ?
B1 C11 C14 C16 -4.2(4) . . . . ?
C12 C11 C14 S2 -0.4(3) . . . . ?
B1 C11 C14 S2 179.09(18) . . . . ?
C13 S2 C14 C11 0.6(2) . . . . ?
C13 S2 C14 C16 -175.9(2) . . . . ?
C11 C14 C16 C17 2.5(4) . . . . ?
S2 C14 C16 C17 178.78(19) . . . . ?
C11 C14 C16 S4 -167.91(19) . . . . ?
S2 C14 C16 S4 8.4(3) . . . . ?
C19 S4 C16 C17 -1.9(2) . . . . ?
C19 S4 C16 C14 169.5(2) . . . . ?
C14 C16 C17 N1 6.4(4) . . . . ?
S4 C16 C17 N1 177.94(17) . . . . ?
C14 C16 C17 C18 -168.6(2) . . . . ?
S4 C16 C17 C18 3.0(3) . . . . ?
C7 N1 C17 C16 168.1(2) . . . . ?
B1 N1 C17 C16 -13.1(3) . . . . ?
C7 N1 C17 C18 -17.9(4) . . . . ?
B1 N1 C17 C18 160.9(2) . . . . ?
C16 C17 C18 C19 -2.8(3) . . . . ?
N1 C17 C18 C19 -177.1(2) . . . . ?
C17 C18 C19 C20 -179.8(2) . . . . ?
C17 C18 C19 S4 1.3(3) . . . . ?
C16 S4 C19 C18 0.4(2) . . . . ?
C16 S4 C19 C20 -178.6(2) . . . . ?
C7 N1 B1 C11 -170.1(2) . . . . ?
C17 N1 B1 C11 11.1(3) . . . . ?
C7 N1 B1 C2 8.7(3) . . . . ?
C17 N1 B1 C2 -170.1(2) . . . . ?
C14 C11 B1 N1 -2.5(3) . . . . ?
C12 C11 B1 N1 176.9(2) . . . . ?
C14 C11 B1 C2 178.8(2) . . . . ?
C12 C11 B1 C2 -1.8(4) . . . . ?
C1 C2 B1 N1 -4.0(3) . . . . ?
C3 C2 B1 N1 178.9(2) . . . . ?
C1 C2 B1 C11 174.7(2) . . . . ?
C3 C2 B1 C11 -2.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 1007263'
#######################################################################
#
#                 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 B N S4'
_chemical_formula_sum            'C24 H24 B N S4'
_chemical_formula_weight         465.49

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.989(2)
_cell_length_b                   11.179(2)
_cell_length_c                   11.299(2)
_cell_angle_alpha                74.02(3)
_cell_angle_beta                 81.77(3)
_cell_angle_gamma                72.90(3)
_cell_volume                     1156.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3864
_cell_measurement_theta_min      1.8792
_cell_measurement_theta_max      27.4651

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12860
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4060
_reflns_number_gt                3124
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-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)+(0.0975P)²+0.5333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4060
_refine_ls_number_parameters     283
_refine_ls_number_restraints     388
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2149
_refine_ls_wR_factor_gt          0.1986
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.19452(11) 0.56396(11) 0.86461(11) 0.0776(4) Uani 1 1 d U . .
S2 S 0.06564(12) 0.53429(11) 0.63455(10) 0.0757(4) Uani 1 1 d U . .
S3 S 0.39552(16) 0.95898(13) 0.89827(14) 0.1011(5) Uani 1 1 d U . .
S4 S 0.15814(17) 0.92446(13) 1.14767(13) 0.1048(5) Uani 1 1 d U A .
N1 N 0.0592(3) 0.7455(3) 0.9316(3) 0.0636(8) Uani 1 1 d U . .
C1 C -0.4455(6) 0.6644(6) 1.1591(5) 0.1208(19) Uani 1 1 d U . .
H1C H -0.4558 0.7558 1.1372 0.181 Uiso 1 1 calc R . .
H1A H -0.3738 0.6222 1.2165 0.181 Uiso 1 1 calc R . .
H1B H -0.5329 0.6475 1.1964 0.181 Uiso 1 1 calc R . .
C2 C -0.4058(5) 0.6148(5) 1.0476(5) 0.0983(15) Uani 1 1 d U . .
H2B H -0.4784 0.6582 0.9898 0.118 Uiso 1 1 calc R . .
H2A H -0.4003 0.5234 1.0697 0.118 Uiso 1 1 calc R . .
C3 C -0.2660(4) 0.6344(4) 0.9846(4) 0.0778(11) Uani 1 1 d U . .
C4 C -0.1838(4) 0.6992(4) 1.0087(4) 0.0743(11) Uani 1 1 d U . .
H4 H -0.2082 0.7454 1.0690 0.089 Uiso 1 1 calc R . .
C5 C -0.0544(4) 0.6907(3) 0.9326(3) 0.0612(9) Uani 1 1 d U . .
C6 C -0.0495(4) 0.6225(3) 0.8457(3) 0.0619(9) Uani 1 1 d U . .
C7 C 0.0565(4) 0.6134(3) 0.7489(3) 0.0612(9) Uani 1 1 d U . .
C8 C 0.1613(4) 0.6754(3) 0.7324(3) 0.0601(9) Uani 1 1 d U . .
C9 C 0.2475(4) 0.6567(4) 0.6227(4) 0.0697(10) Uani 1 1 d U . .
H9 H 0.3239 0.6912 0.5962 0.084 Uiso 1 1 calc R . .
C10 C 0.2104(4) 0.5858(4) 0.5604(4) 0.0734(11) Uani 1 1 d U . .
C11 C 0.2767(6) 0.5521(5) 0.4396(4) 0.0974(14) Uani 1 1 d U . .
H11A H 0.2059 0.5843 0.3797 0.117 Uiso 1 1 calc R . .
H11B H 0.3501 0.5956 0.4081 0.117 Uiso 1 1 calc R . .
C12 C 0.3377(6) 0.4107(5) 0.4523(5) 0.1172(18) Uani 1 1 d U . .
H12B H 0.3828 0.3960 0.3747 0.176 Uiso 1 1 calc R . .
H12A H 0.2642 0.3677 0.4765 0.176 Uiso 1 1 calc R . .
H12C H 0.4053 0.3773 0.5138 0.176 Uiso 1 1 calc R . .
C13 C 0.5819(8) 1.0681(7) 0.6319(6) 0.147(2) Uani 1 1 d U . .
H13A H 0.5090 1.0892 0.5769 0.221 Uiso 1 1 calc R . .
H13B H 0.6661 1.0836 0.5854 0.221 Uiso 1 1 calc R . .
H13C H 0.5531 1.1209 0.6901 0.221 Uiso 1 1 calc R . .
C14 C 0.6087(7) 0.9326(6) 0.6978(6) 0.1249(18) Uani 1 1 d U . .
H14B H 0.6787 0.9122 0.7568 0.150 Uiso 1 1 calc R . .
H14A H 0.6449 0.8789 0.6399 0.150 Uiso 1 1 calc R . .
C15 C 0.4704(5) 0.9039(5) 0.7669(5) 0.0965(14) Uani 1 1 d U . .
C16 C 0.3964(5) 0.8339(4) 0.7404(4) 0.0823(12) Uani 1 1 d U . .
H16 H 0.4197 0.7986 0.6723 0.099 Uiso 1 1 calc R . .
C17 C 0.2776(4) 0.8172(4) 0.8255(4) 0.0662(9) Uani 1 1 d U . .
C18 C 0.2665(4) 0.8799(4) 0.9177(4) 0.0724(10) Uani 1 1 d U . .
C19 C 0.1671(5) 0.8679(4) 1.0182(4) 0.0742(11) Uani 1 1 d U . .
C20 C 0.0694(4) 0.7985(4) 1.0297(3) 0.0692(10) Uani 1 1 d U . .
C21 C -0.0052(5) 0.7869(4) 1.1479(4) 0.0860(13) Uani 1 1 d U A .
H21 H -0.0710 0.7393 1.1727 0.103 Uiso 1 1 calc R . .
C22 C 0.0271(6) 0.8502(5) 1.2213(4) 0.0981(14) Uani 1 1 d DU . .
C23 C -0.0538(13) 0.8444(12) 1.3488(8) 0.099(2) Uani 0.501(6) 1 d PDU A 1
H23B H -0.1539 0.8746 1.3384 0.119 Uiso 0.501(6) 1 calc PR A 1
H23A H -0.0332 0.7557 1.3976 0.119 Uiso 0.501(6) 1 calc PR A 1
C24 C -0.0130(12) 0.9274(10) 1.4159(10) 0.111(2) Uani 0.501(6) 1 d PDU A 1
H24B H -0.0391 1.0160 1.3702 0.167 Uiso 0.501(6) 1 calc PR A 1
H24A H 0.0866 0.8995 1.4234 0.167 Uiso 0.501(6) 1 calc PR A 1
H24C H -0.0607 0.9190 1.4966 0.167 Uiso 0.501(6) 1 calc PR A 1
B1 B 0.1667(4) 0.7464(4) 0.8286(4) 0.0599(10) Uani 1 1 d U . .
C23A C -0.0021(11) 0.8872(12) 1.3432(8) 0.099(2) Uani 0.499(6) 1 d PDU A 2
H23C H 0.0736 0.8409 1.3973 0.119 Uiso 0.499(6) 1 calc PR A 2
H23D H -0.0180 0.9794 1.3320 0.119 Uiso 0.499(6) 1 calc PR A 2
C24A C -0.1343(12) 0.8451(12) 1.3913(11) 0.111(2) Uani 0.499(6) 1 d PDU A 2
H24E H -0.2071 0.8931 1.3361 0.167 Uiso 0.499(6) 1 calc PR A 2
H24F H -0.1636 0.8609 1.4716 0.167 Uiso 0.499(6) 1 calc PR A 2
H24D H -0.1163 0.7546 1.3968 0.167 Uiso 0.499(6) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.717(5) . ?
S1 C6 1.722(4) . ?
S2 C10 1.733(4) . ?
S2 C7 1.734(4) . ?
S3 C18 1.725(4) . ?
S3 C15 1.749(6) . ?
S4 C19 1.728(4) . ?
S4 C22 1.744(6) . ?
N1 C20 1.420(5) . ?
N1 C5 1.437(5) . ?
N1 B1 1.466(5) . ?
C1 C2 1.471(7) . ?
C1 H1C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C2 C3 1.521(6) . ?
C2 H2B 0.9700 . ?
C2 H2A 0.9700 . ?
C3 C4 1.339(6) . ?
C4 C5 1.440(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(5) . ?
C6 C7 1.412(5) . ?
C7 C8 1.383(5) . ?
C8 C9 1.433(5) . ?
C8 B1 1.526(5) . ?
C9 C10 1.347(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.524(6) . ?
C11 C12 1.491(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12B 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.455(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.560(8) . ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C15 C16 1.334(6) . ?
C16 C17 1.439(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(5) . ?
C17 B1 1.531(6) . ?
C18 C19 1.402(6) . ?
C19 C20 1.387(6) . ?
C20 C21 1.426(6) . ?
C21 C22 1.351(6) . ?
C21 H21 0.9300 . ?
C22 C23A 1.511(8) . ?
C22 C23 1.543(8) . ?
C23 C24 1.516(9) . ?
C23 H23B 0.9700 . ?
C23 H23A 0.9700 . ?
C24 H24B 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24C 0.9600 . ?
C23A C24A 1.510(9) . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C24A H24D 0.9600 . ?

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 S1 C6 92.1(2) . . ?
C10 S2 C7 91.23(18) . . ?
C18 S3 C15 91.6(2) . . ?
C19 S4 C22 92.1(2) . . ?
C20 N1 C5 120.9(3) . . ?
C20 N1 B1 119.3(3) . . ?
C5 N1 B1 119.8(3) . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
H1C C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C1 C2 C3 112.8(5) . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
H2B C2 H2A 107.8 . . ?
C4 C3 C2 129.9(4) . . ?
C4 C3 S1 111.7(3) . . ?
C2 C3 S1 118.4(4) . . ?
C3 C4 C5 113.9(4) . . ?
C3 C4 H4 123.0 . . ?
C5 C4 H4 123.0 . . ?
C6 C5 N1 119.1(3) . . ?
C6 C5 C4 110.7(4) . . ?
N1 C5 C4 130.1(4) . . ?
C5 C6 C7 122.9(4) . . ?
C5 C6 S1 111.4(3) . . ?
C7 C6 S1 125.5(3) . . ?
C8 C7 C6 121.9(3) . . ?
C8 C7 S2 112.8(3) . . ?
C6 C7 S2 125.3(3) . . ?
C7 C8 C9 109.5(3) . . ?
C7 C8 B1 117.9(3) . . ?
C9 C8 B1 132.6(4) . . ?
C10 C9 C8 115.5(4) . . ?
C10 C9 H9 122.2 . . ?
C8 C9 H9 122.2 . . ?
C9 C10 C11 128.5(4) . . ?
C9 C10 S2 110.9(3) . . ?
C11 C10 S2 120.6(3) . . ?
C12 C11 C10 113.4(4) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13 C14 C15 110.1(6) . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
H14B C14 H14A 108.2 . . ?
C16 C15 C14 127.3(5) . . ?
C16 C15 S3 110.8(4) . . ?
C14 C15 S3 121.8(4) . . ?
C15 C16 C17 114.9(4) . . ?
C15 C16 H16 122.6 . . ?
C17 C16 H16 122.6 . . ?
C18 C17 C16 110.7(4) . . ?
C18 C17 B1 117.7(4) . . ?
C16 C17 B1 131.6(4) . . ?
C17 C18 C19 121.5(4) . . ?
C17 C18 S3 112.0(3) . . ?
C19 C18 S3 126.3(3) . . ?
C20 C19 C18 123.0(4) . . ?
C20 C19 S4 111.3(3) . . ?
C18 C19 S4 125.5(4) . . ?
C19 C20 N1 119.7(4) . . ?
C19 C20 C21 111.3(4) . . ?
N1 C20 C21 128.9(4) . . ?
C22 C21 C20 114.9(5) . . ?
C22 C21 H21 122.6 . . ?
C20 C21 H21 122.6 . . ?
C21 C22 C23A 146.9(6) . . ?
C21 C22 C23 117.1(6) . . ?
C23A C22 C23 29.8(5) . . ?
C21 C22 S4 110.3(4) . . ?
C23A C22 S4 102.8(5) . . ?
C23 C22 S4 132.6(5) . . ?
C24 C23 C22 110.7(8) . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23B C23 H23A 108.1 . . ?
N1 B1 C8 117.8(4) . . ?
N1 B1 C17 117.8(3) . . ?
C8 B1 C17 124.4(4) . . ?
C24A C23A C22 100.6(8) . . ?
C24A C23A H23C 111.6 . . ?
C22 C23A H23C 111.6 . . ?
C24A C23A H23D 111.6 . . ?
C22 C23A H23D 111.6 . . ?
H23C C23A H23D 109.4 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C24A H24D 109.5 . . ?
H24E C24A H24D 109.5 . . ?
H24F C24A H24D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -7.1(7) . . . . ?
C1 C2 C3 S1 172.0(4) . . . . ?
C6 S1 C3 C4 0.1(3) . . . . ?
C6 S1 C3 C2 -179.1(3) . . . . ?
C2 C3 C4 C5 177.0(4) . . . . ?
S1 C3 C4 C5 -2.2(4) . . . . ?
C20 N1 C5 C6 -170.2(3) . . . . ?
B1 N1 C5 C6 9.5(5) . . . . ?
C20 N1 C5 C4 13.2(5) . . . . ?
B1 N1 C5 C4 -167.1(4) . . . . ?
C3 C4 C5 C6 3.7(5) . . . . ?
C3 C4 C5 N1 -179.5(4) . . . . ?
N1 C5 C6 C7 -5.6(5) . . . . ?
C4 C5 C6 C7 171.6(3) . . . . ?
N1 C5 C6 S1 179.3(2) . . . . ?
C4 C5 C6 S1 -3.5(4) . . . . ?
C3 S1 C6 C5 2.0(3) . . . . ?
C3 S1 C6 C7 -172.9(3) . . . . ?
C5 C6 C7 C8 -1.7(6) . . . . ?
S1 C6 C7 C8 172.6(3) . . . . ?
C5 C6 C7 S2 -177.8(3) . . . . ?
S1 C6 C7 S2 -3.4(5) . . . . ?
C10 S2 C7 C8 -0.9(3) . . . . ?
C10 S2 C7 C6 175.5(3) . . . . ?
C6 C7 C8 C9 -175.9(3) . . . . ?
S2 C7 C8 C9 0.6(4) . . . . ?
C6 C7 C8 B1 4.8(5) . . . . ?
S2 C7 C8 B1 -178.7(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
B1 C8 C9 C10 179.3(4) . . . . ?
C8 C9 C10 C11 178.0(4) . . . . ?
C8 C9 C10 S2 -0.8(5) . . . . ?
C7 S2 C10 C9 0.9(3) . . . . ?
C7 S2 C10 C11 -177.9(4) . . . . ?
C9 C10 C11 C12 117.5(6) . . . . ?
S2 C10 C11 C12 -63.9(6) . . . . ?
C13 C14 C15 C16 110.3(7) . . . . ?
C13 C14 C15 S3 -72.2(7) . . . . ?
C18 S3 C15 C16 1.9(4) . . . . ?
C18 S3 C15 C14 -176.0(5) . . . . ?
C14 C15 C16 C17 176.2(5) . . . . ?
S3 C15 C16 C17 -1.6(6) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C15 C16 C17 B1 179.4(4) . . . . ?
C16 C17 C18 C19 -173.9(4) . . . . ?
B1 C17 C18 C19 6.9(6) . . . . ?
C16 C17 C18 S3 1.2(4) . . . . ?
B1 C17 C18 S3 -178.1(3) . . . . ?
C15 S3 C18 C17 -1.7(3) . . . . ?
C15 S3 C18 C19 173.0(4) . . . . ?
C17 C18 C19 C20 -3.2(6) . . . . ?
S3 C18 C19 C20 -177.5(3) . . . . ?
C17 C18 C19 S4 171.4(3) . . . . ?
S3 C18 C19 S4 -3.0(6) . . . . ?
C22 S4 C19 C20 2.1(3) . . . . ?
C22 S4 C19 C18 -173.0(4) . . . . ?
C18 C19 C20 N1 -5.6(6) . . . . ?
S4 C19 C20 N1 179.1(3) . . . . ?
C18 C19 C20 C21 171.8(4) . . . . ?
S4 C19 C20 C21 -3.5(4) . . . . ?
C5 N1 C20 C19 -170.3(3) . . . . ?
B1 N1 C20 C19 10.0(5) . . . . ?
C5 N1 C20 C21 12.7(6) . . . . ?
B1 N1 C20 C21 -166.9(4) . . . . ?
C19 C20 C21 C22 3.6(5) . . . . ?
N1 C20 C21 C22 -179.3(4) . . . . ?
C20 C21 C22 C23A 177.4(10) . . . . ?
C20 C21 C22 C23 178.2(6) . . . . ?
C20 C21 C22 S4 -1.9(5) . . . . ?
C19 S4 C22 C21 -0.1(4) . . . . ?
C19 S4 C22 C23A -179.7(5) . . . . ?
C19 S4 C22 C23 179.8(8) . . . . ?
C21 C22 C23 C24 -176.1(7) . . . . ?
C23A C22 C23 C24 3.1(12) . . . . ?
S4 C22 C23 C24 4.0(13) . . . . ?
C20 N1 B1 C8 173.3(3) . . . . ?
C5 N1 B1 C8 -6.3(5) . . . . ?
C20 N1 B1 C17 -6.1(5) . . . . ?
C5 N1 B1 C17 174.3(3) . . . . ?
C7 C8 B1 N1 -0.7(5) . . . . ?
C9 C8 B1 N1 -179.9(4) . . . . ?
C7 C8 B1 C17 178.7(3) . . . . ?
C9 C8 B1 C17 -0.5(7) . . . . ?
C18 C17 B1 N1 -2.3(5) . . . . ?
C16 C17 B1 N1 178.7(4) . . . . ?
C18 C17 B1 C8 178.4(3) . . . . ?
C16 C17 B1 C8 -0.7(7) . . . . ?
C21 C22 C23A C24A -10.5(15) . . . . ?
C23 C22 C23A C24A -11.9(13) . . . . ?
S4 C22 C23A C24A 168.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 1007264'
#######################################################################
#
#                 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_exp_1125
_audit_creation_date             2013-02-27
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H40 B N S4'
_chemical_formula_sum            'C32 H40 B N S4'
_chemical_formula_weight         577.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   7.5956(3)
_cell_length_b                   10.7442(5)
_cell_length_c                   18.2411(8)
_cell_angle_alpha                86.994(4)
_cell_angle_beta                 83.691(4)
_cell_angle_gamma                82.603(4)
_cell_volume                     1466.19(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5915
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.5180
_cell_measurement_theta_min      3.6600
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_correction_T_min  0.9338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12662
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.83
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.8209
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   21.00   47.00   1.0000    2.4600
omega____ theta____ kappa____ phi______ frames
    -        8.8364  -99.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   33.00   70.00   1.0000    2.4600
omega____ theta____ kappa____ phi______ frames
    -        8.8364   38.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00    0.00   1.0000    2.4600
omega____ theta____ kappa____ phi______ frames
    -       -9.6957   98.0000  149.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega  -17.00   30.00   1.0000    2.4600
omega____ theta____ kappa____ phi______ frames
    -       -9.6957  -99.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega  -35.00   51.00   1.0000    2.4600
omega____ theta____ kappa____ phi______ frames
    -       -9.6957   38.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  6 omega  -76.00   37.00   1.0000    2.4600
omega____ theta____ kappa____ phi______ frames
    -       -9.6957  -19.0000 -180.0000 113
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0278392000
_diffrn_orient_matrix_UB_12      0.0651016000
_diffrn_orient_matrix_UB_13      0.0039823000
_diffrn_orient_matrix_UB_21      0.0373127000
_diffrn_orient_matrix_UB_22      0.0123442000
_diffrn_orient_matrix_UB_23      -0.0366289000
_diffrn_orient_matrix_UB_31      -0.0824465000
_diffrn_orient_matrix_UB_32      -0.0069161000
_diffrn_orient_matrix_UB_33      -0.0132392000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4923
_reflns_number_total             5625
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.6080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0872
_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. 

olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  H2 of C2, H7 of C7, H10 of C10, H15 of C15, {H21A,H21B} of C21, {H22A,H22B}
  of C22, {H23A,H23B} of C23, {H25A,H25B} of C25, {H26A,H26B} of C26, {H27A,
  H27B} of C27, {H29A,H29B} of C29, {H30A,H30B} of C30, {H31A,H31B} of C31,
  {H17A,H17B} of C17, {H18A,H18B} of C18, {H19A,H19B} of C19
 At 1.5 times of:
  {H24A,H24B,H24C} of C24, {H28A,H28B,H28C} of C28, {H32A,H32B,H32C} of C32,
  {H20A,H20B,H20C} of C20
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C10(H10), C15(H15)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
B1 B 0.8431(2) 0.70115(19) 0.83061(10) 0.0134(4) Uani 1 1 d . . .
C1 C 1.0391(2) 0.39302(17) 0.73898(9) 0.0141(4) Uani 1 1 d . . .
C2 C 0.9908(2) 0.51896(17) 0.73790(9) 0.0139(4) Uani 1 1 d . . .
H2 H 1.0074 0.5709 0.6945 0.017 Uiso 1 1 calc R . .
C3 C 0.9123(2) 0.56795(17) 0.80780(9) 0.0130(3) Uani 1 1 d . . .
C4 C 0.9068(2) 0.47175(17) 0.86104(9) 0.0135(4) Uani 1 1 d . . .
C5 C 0.8317(2) 0.49571(16) 0.93444(9) 0.0129(3) Uani 1 1 d . . .
C6 C 0.7738(2) 0.61519(17) 0.95877(9) 0.0126(3) Uani 1 1 d . . .
C7 C 0.6868(2) 0.61290(17) 1.03250(9) 0.0134(3) Uani 1 1 d . . .
H7 H 0.6348 0.6863 1.0574 0.016 Uiso 1 1 calc R . .
C8 C 0.6865(2) 0.49475(17) 1.06308(9) 0.0139(4) Uani 1 1 d . . .
C9 C 0.7628(2) 0.94510(17) 0.67310(9) 0.0149(4) Uani 1 1 d . . .
C10 C 0.8118(2) 0.82749(17) 0.70017(9) 0.0149(4) Uani 1 1 d . . .
H10 H 0.8432 0.7576 0.6695 0.018 Uiso 1 1 calc R . .
C11 C 0.8127(2) 0.81677(17) 0.77906(9) 0.0134(4) Uani 1 1 d . . .
C12 C 0.7620(2) 0.93258(17) 0.80947(9) 0.0131(3) Uani 1 1 d . . .
C13 C 0.7504(2) 0.94594(16) 0.88705(9) 0.0129(3) Uani 1 1 d . . .
C14 C 0.7699(2) 0.84346(16) 0.93613(9) 0.0127(3) Uani 1 1 d . . .
C15 C 0.7724(2) 0.88172(16) 1.01021(9) 0.0126(3) Uani 1 1 d . . .
H15 H 0.7893 0.8241 1.0509 0.015 Uiso 1 1 calc R . .
C16 C 0.7484(2) 1.00817(17) 1.01639(9) 0.0134(4) Uani 1 1 d . . .
C17 C 1.1238(2) 0.30853(17) 0.67868(9) 0.0165(4) Uani 1 1 d . . .
H17A H 1.0416 0.2469 0.6714 0.020 Uiso 1 1 calc R . .
H17B H 1.2345 0.2612 0.6947 0.020 Uiso 1 1 calc R . .
C18 C 1.1693(2) 0.37676(18) 0.60521(9) 0.0175(4) Uani 1 1 d . . .
H18A H 1.2424 0.4439 0.6129 0.021 Uiso 1 1 calc R . .
H18B H 1.0576 0.4169 0.5862 0.021 Uiso 1 1 calc R . .
C19 C 1.2712(2) 0.28857(18) 0.54794(9) 0.0184(4) Uani 1 1 d . . .
H19A H 1.3828 0.2486 0.5670 0.022 Uiso 1 1 calc R . .
H19B H 1.1981 0.2212 0.5405 0.022 Uiso 1 1 calc R . .
C20 C 1.3171(3) 0.35543(19) 0.47406(10) 0.0227(4) Uani 1 1 d . . .
H20A H 1.2072 0.3961 0.4551 0.034 Uiso 1 1 calc R . .
H20B H 1.3785 0.2943 0.4389 0.034 Uiso 1 1 calc R . .
H20C H 1.3951 0.4190 0.4805 0.034 Uiso 1 1 calc R . .
C21 C 0.6150(2) 0.45145(17) 1.13886(9) 0.0154(4) Uani 1 1 d . . .
H21A H 0.7127 0.3994 1.1620 0.019 Uiso 1 1 calc R . .
H21B H 0.5214 0.3972 1.1339 0.019 Uiso 1 1 calc R . .
C22 C 0.5369(2) 0.55588(17) 1.19013(9) 0.0157(4) Uani 1 1 d . . .
H22A H 0.4290 0.6018 1.1709 0.019 Uiso 1 1 calc R . .
H22B H 0.6249 0.6159 1.1915 0.019 Uiso 1 1 calc R . .
C23 C 0.4878(2) 0.50423(18) 1.26819(9) 0.0175(4) Uani 1 1 d . . .
H23A H 0.4047 0.4409 1.2663 0.021 Uiso 1 1 calc R . .
H23B H 0.5969 0.4617 1.2881 0.021 Uiso 1 1 calc R . .
C24 C 0.4008(2) 0.60662(18) 1.31980(9) 0.0203(4) Uani 1 1 d . . .
H24A H 0.4821 0.6700 1.3215 0.030 Uiso 1 1 calc R . .
H24B H 0.3751 0.5696 1.3695 0.030 Uiso 1 1 calc R . .
H24C H 0.2894 0.6461 1.3017 0.030 Uiso 1 1 calc R . .
C25 C 0.7338(2) 0.98567(17) 0.59489(9) 0.0176(4) Uani 1 1 d . . .
H25A H 0.6044 0.9922 0.5899 0.021 Uiso 1 1 calc R . .
H25B H 0.7946 0.9192 0.5621 0.021 Uiso 1 1 calc R . .
C26 C 0.7993(2) 1.10991(17) 0.56784(9) 0.0164(4) Uani 1 1 d . . .
H26A H 0.7361 1.1778 0.5991 0.020 Uiso 1 1 calc R . .
H26B H 0.9284 1.1050 0.5730 0.020 Uiso 1 1 calc R . .
C27 C 0.7684(2) 1.14196(18) 0.48762(9) 0.0180(4) Uani 1 1 d . . .
H27A H 0.8412 1.0781 0.4561 0.022 Uiso 1 1 calc R . .
H27B H 0.6413 1.1377 0.4817 0.022 Uiso 1 1 calc R . .
C28 C 0.8150(3) 1.27126(19) 0.46092(10) 0.0238(4) Uani 1 1 d . . .
H28A H 0.7414 1.3353 0.4910 0.036 Uiso 1 1 calc R . .
H28B H 0.7924 1.2861 0.4091 0.036 Uiso 1 1 calc R . .
H28C H 0.9414 1.2757 0.4655 0.036 Uiso 1 1 calc R . .
C29 C 0.7395(2) 1.08562(17) 1.08314(9) 0.0154(4) Uani 1 1 d . . .
H29A H 0.6267 1.1435 1.0859 0.018 Uiso 1 1 calc R . .
H29B H 0.8390 1.1377 1.0761 0.018 Uiso 1 1 calc R . .
C30 C 0.7490(2) 1.01232(17) 1.15673(9) 0.0149(4) Uani 1 1 d . . .
H30A H 0.8684 0.9633 1.1579 0.018 Uiso 1 1 calc R . .
H30B H 0.6588 0.9527 1.1623 0.018 Uiso 1 1 calc R . .
C31 C 0.7144(2) 1.10216(17) 1.22030(9) 0.0171(4) Uani 1 1 d . . .
H31A H 0.7964 1.1672 1.2111 0.020 Uiso 1 1 calc R . .
H31B H 0.5908 1.1451 1.2212 0.020 Uiso 1 1 calc R . .
C32 C 0.7391(3) 1.03831(19) 1.29513(9) 0.0225(4) Uani 1 1 d . . .
H32A H 0.6616 0.9717 1.3040 0.034 Uiso 1 1 calc R . .
H32B H 0.7078 1.1001 1.3336 0.034 Uiso 1 1 calc R . .
H32C H 0.8639 1.0018 1.2962 0.034 Uiso 1 1 calc R . .
N1 N 0.79483(17) 0.72052(14) 0.91005(7) 0.0125(3) Uani 1 1 d . . .
S1 S 0.98954(5) 0.32638(4) 0.82700(2) 0.01455(11) Uani 1 1 d . . .
S2 S 0.78849(5) 0.38289(4) 1.00212(2) 0.01409(11) Uani 1 1 d . . .
S3 S 0.71817(6) 1.05162(4) 0.74384(2) 0.01506(11) Uani 1 1 d . . .
S4 S 0.72607(5) 1.08577(4) 0.93148(2) 0.01427(11) Uani 1 1 d . . .


_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
B1 C3 1.523(3) . ?
B1 C11 1.527(3) . ?
B1 N1 1.474(2) . ?
C1 C2 1.355(3) . ?
C1 C17 1.499(2) . ?
C1 S1 1.7458(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.442(2) . ?
C3 C4 1.382(2) . ?
C4 C5 1.420(2) . ?
C4 S1 1.7272(18) . ?
C5 C6 1.382(2) . ?
C5 S2 1.7197(17) . ?
C6 C7 1.432(2) . ?
C6 N1 1.416(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(2) . ?
C8 C21 1.501(2) . ?
C8 S2 1.7299(17) . ?
C9 C10 1.354(3) . ?
C9 C25 1.501(2) . ?
C9 S3 1.7460(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.438(2) . ?
C11 C12 1.381(2) . ?
C12 C13 1.422(2) . ?
C12 S3 1.7312(17) . ?
C13 C14 1.386(2) . ?
C13 S4 1.7238(17) . ?
C14 C15 1.436(2) . ?
C14 N1 1.410(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.356(2) . ?
C16 C29 1.501(2) . ?
C16 S4 1.7346(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.525(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.526(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.524(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.522(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.520(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.527(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.515(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 B1 C11 126.45(15) . . ?
N1 B1 C3 117.17(15) . . ?
N1 B1 C11 116.35(16) . . ?
C2 C1 C17 130.59(16) . . ?
C2 C1 S1 110.88(13) . . ?
C17 C1 S1 118.52(13) . . ?
C1 C2 H2 122.7 . . ?
C1 C2 C3 114.70(15) . . ?
C3 C2 H2 122.7 . . ?
C2 C3 B1 131.60(16) . . ?
C4 C3 B1 118.32(15) . . ?
C4 C3 C2 110.06(15) . . ?
C3 C4 C5 120.86(16) . . ?
C3 C4 S1 113.03(12) . . ?
C5 C4 S1 126.06(13) . . ?
C4 C5 S2 125.35(14) . . ?
C6 C5 C4 123.06(16) . . ?
C6 C5 S2 111.48(12) . . ?
C5 C6 C7 111.98(15) . . ?
C5 C6 N1 119.63(14) . . ?
N1 C6 C7 128.27(16) . . ?
C6 C7 H7 123.5 . . ?
C8 C7 C6 112.97(16) . . ?
C8 C7 H7 123.5 . . ?
C7 C8 C21 130.01(16) . . ?
C7 C8 S2 111.55(13) . . ?
C21 C8 S2 118.44(13) . . ?
C10 C9 C25 127.78(16) . . ?
C10 C9 S3 110.99(12) . . ?
C25 C9 S3 121.09(13) . . ?
C9 C10 H10 122.7 . . ?
C9 C10 C11 114.67(16) . . ?
C11 C10 H10 122.7 . . ?
C10 C11 B1 130.66(16) . . ?
C12 C11 B1 118.78(15) . . ?
C12 C11 C10 110.30(15) . . ?
C11 C12 C13 120.87(15) . . ?
C11 C12 S3 112.86(12) . . ?
C13 C12 S3 126.27(14) . . ?
C12 C13 S4 125.97(13) . . ?
C14 C13 C12 122.23(16) . . ?
C14 C13 S4 111.68(12) . . ?
C13 C14 C15 111.55(15) . . ?
C13 C14 N1 120.13(14) . . ?
N1 C14 C15 128.20(15) . . ?
C14 C15 H15 123.3 . . ?
C16 C15 C14 113.38(15) . . ?
C16 C15 H15 123.3 . . ?
C15 C16 C29 130.23(15) . . ?
C15 C16 S4 111.54(12) . . ?
C29 C16 S4 118.23(13) . . ?
C1 C17 H17A 108.7 . . ?
C1 C17 H17B 108.7 . . ?
C1 C17 C18 114.25(15) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C19 112.20(15) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.80(16) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C21 H21A 108.5 . . ?
C8 C21 H21B 108.5 . . ?
C8 C21 C22 115.00(15) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 C23 111.39(15) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 112.35(15) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C25 H25A 108.4 . . ?
C9 C25 H25B 108.4 . . ?
C9 C25 C26 115.63(14) . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 111.97(14) . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.48(15) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 H29A 108.3 . . ?
C16 C29 H29B 108.3 . . ?
C16 C29 C30 115.83(15) . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C29 C30 C31 110.20(15) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C30 113.71(15) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 N1 B1 119.32(14) . . ?
C14 N1 B1 119.47(14) . . ?
C14 N1 C6 121.21(13) . . ?
C4 S1 C1 91.31(8) . . ?
C5 S2 C8 91.97(8) . . ?
C12 S3 C9 91.16(8) . . ?
C13 S4 C16 91.81(8) . . ?

_database_code_depnum_ccdc_archive 'CCDC 1007265'
#######################################################################
#
#                 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_sa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H48 B N S4'
_chemical_formula_weight         633.80

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4695(17)
_cell_length_b                   13.030(3)
_cell_length_c                   16.200(3)
_cell_angle_alpha                99.16(3)
_cell_angle_beta                 96.39(3)
_cell_angle_gamma                104.33(3)
_cell_volume                     1688.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    5496
_cell_measurement_theta_min      1.8825
_cell_measurement_theta_max      27.8744

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
???? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            16894
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.87
_reflns_number_total             7903
_reflns_number_gt                6349
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0469P)²+0.3129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7903
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.27585(5) 1.17627(3) 0.41015(2) 0.02272(9) Uani 1 1 d . . .
S2 S 0.18536(5) 1.22201(3) 0.20824(2) 0.02281(9) Uani 1 1 d . . .
S3 S 0.31924(5) 0.69096(3) 0.00864(2) 0.02270(9) Uani 1 1 d . . .
S4 S 0.25105(5) 0.58432(3) 0.18759(2) 0.02485(10) Uani 1 1 d . . .
N1 N 0.25998(14) 0.93322(10) 0.16982(7) 0.0177(2) Uani 1 1 d . . .
B1 B 0.26565(19) 0.90038(13) 0.25273(10) 0.0159(3) Uani 1 1 d . . .
C1 C 0.30381(18) 1.08018(12) 0.46977(9) 0.0198(3) Uani 1 1 d . . .
C2 C 0.29994(18) 0.98612(12) 0.41867(9) 0.0184(3) Uani 1 1 d . . .
H2 H 0.3132 0.9245 0.4402 0.022 Uiso 1 1 calc R . .
C3 C 0.27419(17) 0.98660(11) 0.32941(9) 0.0173(3) Uani 1 1 d . . .
C4 C 0.26122(18) 1.08720(11) 0.31680(9) 0.0185(3) Uani 1 1 d . . .
C5 C 0.23296(18) 1.10831(11) 0.23377(9) 0.0192(3) Uani 1 1 d . . .
C6 C 0.22651(17) 1.03294(11) 0.16190(9) 0.0179(3) Uani 1 1 d . . .
C7 C 0.17320(17) 1.06751(12) 0.08617(9) 0.0213(3) Uani 1 1 d . . .
H7 H 0.1576 1.0249 0.0311 0.026 Uiso 1 1 calc R . .
C8 C 0.14735(17) 1.16714(13) 0.10111(9) 0.0220(3) Uani 1 1 d . . .
C9 C 0.35307(18) 0.80651(13) -0.03392(9) 0.0208(3) Uani 1 1 d . . .
C10 C 0.33143(17) 0.89129(12) 0.02021(9) 0.0196(3) Uani 1 1 d . . .
H10 H 0.3446 0.9613 0.0074 0.023 Uiso 1 1 calc R . .
C11 C 0.28664(17) 0.86445(11) 0.09852(8) 0.0172(3) Uani 1 1 d . . .
C12 C 0.28179(18) 0.75806(12) 0.10192(9) 0.0189(3) Uani 1 1 d . . .
C13 C 0.26335(18) 0.71600(12) 0.17727(9) 0.0195(3) Uani 1 1 d . . .
C14 C 0.26091(17) 0.78258(12) 0.25266(9) 0.0182(3) Uani 1 1 d . . .
C15 C 0.24671(18) 0.72118(12) 0.31946(9) 0.0222(3) Uani 1 1 d . . .
H15 H 0.2422 0.7523 0.3760 0.027 Uiso 1 1 calc R . .
C16 C 0.24029(18) 0.61550(13) 0.29506(9) 0.0225(3) Uani 1 1 d . . .
C17 C 0.32639(19) 1.10700(13) 0.56478(9) 0.0220(3) Uani 1 1 d . . .
H17A H 0.4128 1.1761 0.5849 0.026 Uiso 1 1 calc R . .
H17B H 0.3661 1.0503 0.5877 0.026 Uiso 1 1 calc R . .
C18 C 0.1698(2) 1.11658(14) 0.60003(10) 0.0277(3) Uani 1 1 d . . .
H18A H 0.0833 1.0474 0.5803 0.033 Uiso 1 1 calc R . .
H18B H 0.1298 1.1733 0.5773 0.033 Uiso 1 1 calc R . .
C19 C 0.1960(2) 1.14412(13) 0.69667(9) 0.0269(3) Uani 1 1 d . . .
H19A H 0.2907 1.2089 0.7164 0.032 Uiso 1 1 calc R . .
H19B H 0.0970 1.1624 0.7150 0.032 Uiso 1 1 calc R . .
C20 C 0.2283(2) 1.05384(14) 0.73862(10) 0.0323(4) Uani 1 1 d . . .
H20A H 0.3313 1.0387 0.7232 0.039 Uiso 1 1 calc R . .
H20B H 0.1370 0.9877 0.7163 0.039 Uiso 1 1 calc R . .
C21 C 0.2442(2) 1.07922(15) 0.83449(11) 0.0370(4) Uani 1 1 d . . .
H21A H 0.3372 1.1429 0.8573 0.056 Uiso 1 1 calc R . .
H21B H 0.2632 1.0175 0.8576 0.056 Uiso 1 1 calc R . .
H21C H 0.1423 1.0936 0.8504 0.056 Uiso 1 1 calc R . .
C22 C 0.09518(19) 1.22906(14) 0.03727(10) 0.0266(3) Uani 1 1 d . . .
H22A H 0.0238 1.2716 0.0618 0.032 Uiso 1 1 calc R . .
H22B H 0.0280 1.1770 -0.0131 0.032 Uiso 1 1 calc R . .
C23 C 0.23762(19) 1.30547(13) 0.00885(10) 0.0231(3) Uani 1 1 d . . .
H23A H 0.3167 1.2653 -0.0096 0.028 Uiso 1 1 calc R . .
H23B H 0.2964 1.3640 0.0573 0.028 Uiso 1 1 calc R . .
C24 C 0.1769(2) 1.35496(13) -0.06399(10) 0.0271(3) Uani 1 1 d . . .
H24A H 0.0995 1.2968 -0.1074 0.033 Uiso 1 1 calc R . .
H24B H 0.1152 1.4061 -0.0422 0.033 Uiso 1 1 calc R . .
C25 C 0.3146(2) 1.41400(14) -0.10549(11) 0.0301(4) Uani 1 1 d . . .
H25A H 0.3779 1.3635 -0.1265 0.036 Uiso 1 1 calc R . .
H25B H 0.3907 1.4735 -0.0626 0.036 Uiso 1 1 calc R . .
C26 C 0.2506(3) 1.46028(16) -0.17886(11) 0.0397(4) Uani 1 1 d . . .
H26A H 0.1845 1.4011 -0.2241 0.060 Uiso 1 1 calc R . .
H26B H 0.3440 1.5027 -0.2004 0.060 Uiso 1 1 calc R . .
H26C H 0.1820 1.5068 -0.1592 0.060 Uiso 1 1 calc R . .
C27 C 0.40004(19) 0.80623(14) -0.12055(9) 0.0247(3) Uani 1 1 d . . .
H27A H 0.4753 0.7595 -0.1287 0.030 Uiso 1 1 calc R . .
H27B H 0.4621 0.8805 -0.1232 0.030 Uiso 1 1 calc R . .
C28 C 0.25584(18) 0.76752(12) -0.19371(9) 0.0208(3) Uani 1 1 d . . .
H28A H 0.1997 0.6907 -0.1956 0.025 Uiso 1 1 calc R . .
H28B H 0.1751 0.8099 -0.1841 0.025 Uiso 1 1 calc R . .
C29 C 0.31404(18) 0.77970(12) -0.27823(9) 0.0199(3) Uani 1 1 d . . .
H29A H 0.3768 0.8557 -0.2745 0.024 Uiso 1 1 calc R . .
H29B H 0.3903 0.7341 -0.2887 0.024 Uiso 1 1 calc R . .
C30 C 0.1748(2) 0.74860(13) -0.35294(9) 0.0244(3) Uani 1 1 d . . .
H30A H 0.0915 0.7878 -0.3399 0.029 Uiso 1 1 calc R . .
H30B H 0.1204 0.6703 -0.3614 0.029 Uiso 1 1 calc R . .
C31 C 0.2353(2) 0.77424(14) -0.43439(10) 0.0322(4) Uani 1 1 d . . .
H31A H 0.2978 0.8503 -0.4248 0.048 Uiso 1 1 calc R . .
H31B H 0.1404 0.7604 -0.4791 0.048 Uiso 1 1 calc R . .
H31C H 0.3065 0.7284 -0.4516 0.048 Uiso 1 1 calc R . .
C32 C 0.2277(2) 0.52953(13) 0.34787(11) 0.0284(4) Uani 1 1 d . . .
H32A H 0.1266 0.4705 0.3240 0.034 Uiso 1 1 calc R . .
H32B H 0.2157 0.5607 0.4059 0.034 Uiso 1 1 calc R . .
C33 C 0.3754(2) 0.48176(12) 0.35303(10) 0.0281(4) Uani 1 1 d . . .
H33A H 0.3543 0.4244 0.3870 0.034 Uiso 1 1 calc R . .
H33B H 0.3839 0.4475 0.2952 0.034 Uiso 1 1 calc R . .
C34 C 0.5393(2) 0.56263(12) 0.39159(10) 0.0253(3) Uani 1 1 d . . .
H34A H 0.5281 0.6034 0.4467 0.030 Uiso 1 1 calc R . .
H34B H 0.5688 0.6147 0.3538 0.030 Uiso 1 1 calc R . .
C35 C 0.6773(2) 0.50783(13) 0.40503(11) 0.0310(4) Uani 1 1 d . . .
H35A H 0.6487 0.4577 0.4444 0.037 Uiso 1 1 calc R . .
H35B H 0.6842 0.4643 0.3502 0.037 Uiso 1 1 calc R . .
C36 C 0.8445(2) 0.58533(16) 0.44011(12) 0.0383(4) Uani 1 1 d . . .
H36A H 0.8772 0.6325 0.4000 0.057 Uiso 1 1 calc R . .
H36B H 0.9258 0.5446 0.4489 0.057 Uiso 1 1 calc R . .
H36C H 0.8389 0.6292 0.4942 0.057 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 C4 1.7255(16) . ?
S1 C1 1.7430(15) . ?
S2 C5 1.7268(15) . ?
S2 C8 1.7300(16) . ?
S3 C12 1.7238(15) . ?
S3 C9 1.7278(16) . ?
S4 C13 1.7291(15) . ?
S4 C16 1.7416(16) . ?
N1 C6 1.4187(18) . ?
N1 C11 1.4200(18) . ?
N1 B1 1.4725(19) . ?
B1 C3 1.518(2) . ?
B1 C14 1.525(2) . ?
C1 C2 1.356(2) . ?
C1 C17 1.5026(19) . ?
C2 C3 1.4394(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.3869(19) . ?
C4 C5 1.4216(19) . ?
C5 C6 1.385(2) . ?
C6 C7 1.437(2) . ?
C7 C8 1.358(2) . ?
C7 H7 0.9500 . ?
C8 C22 1.502(2) . ?
C9 C10 1.360(2) . ?
C9 C27 1.5004(19) . ?
C10 C11 1.4347(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(2) . ?
C12 C13 1.424(2) . ?
C13 C14 1.386(2) . ?
C14 C15 1.443(2) . ?
C15 C16 1.356(2) . ?
C15 H15 0.9500 . ?
C16 C32 1.505(2) . ?
C17 C18 1.526(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.528(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.514(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.519(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.528(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.531(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.516(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.522(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.528(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.5243(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.520(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.524(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.528(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.517(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.527(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.509(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C1 91.47(7) . . ?
C5 S2 C8 92.01(8) . . ?
C12 S3 C9 91.91(7) . . ?
C13 S4 C16 91.18(8) . . ?
C6 N1 C11 120.68(11) . . ?
C6 N1 B1 119.58(12) . . ?
C11 N1 B1 119.74(12) . . ?
N1 B1 C3 116.92(13) . . ?
N1 B1 C14 116.48(13) . . ?
C3 B1 C14 126.60(13) . . ?
C2 C1 C17 128.85(13) . . ?
C2 C1 S1 110.75(11) . . ?
C17 C1 S1 120.40(11) . . ?
C1 C2 C3 114.96(13) . . ?
C1 C2 H2 122.5 . . ?
C3 C2 H2 122.5 . . ?
C4 C3 C2 109.85(13) . . ?
C4 C3 B1 118.72(12) . . ?
C2 C3 B1 131.39(13) . . ?
C3 C4 C5 120.97(13) . . ?
C3 C4 S1 112.96(11) . . ?
C5 C4 S1 126.04(11) . . ?
C6 C5 C4 122.44(13) . . ?
C6 C5 S2 111.43(11) . . ?
C4 C5 S2 125.90(12) . . ?
C5 C6 N1 119.89(12) . . ?
C5 C6 C7 111.60(13) . . ?
N1 C6 C7 128.37(13) . . ?
C8 C7 C6 113.39(14) . . ?
C8 C7 H7 123.3 . . ?
C6 C7 H7 123.3 . . ?
C7 C8 C22 127.75(15) . . ?
C7 C8 S2 111.47(11) . . ?
C22 C8 S2 120.77(12) . . ?
C10 C9 C27 127.29(14) . . ?
C10 C9 S3 111.60(11) . . ?
C27 C9 S3 121.11(12) . . ?
C9 C10 C11 113.30(13) . . ?
C9 C10 H10 123.3 . . ?
C11 C10 H10 123.3 . . ?
C12 C11 N1 119.97(12) . . ?
C12 C11 C10 111.46(13) . . ?
N1 C11 C10 128.42(13) . . ?
C11 C12 C13 122.29(13) . . ?
C11 C12 S3 111.62(11) . . ?
C13 C12 S3 125.84(11) . . ?
C14 C13 C12 120.82(13) . . ?
C14 C13 S4 113.18(11) . . ?
C12 C13 S4 125.94(12) . . ?
C13 C14 C15 109.77(13) . . ?
C13 C14 B1 119.07(13) . . ?
C15 C14 B1 131.11(13) . . ?
C16 C15 C14 114.67(14) . . ?
C16 C15 H15 122.7 . . ?
C14 C15 H15 122.7 . . ?
C15 C16 C32 128.70(14) . . ?
C15 C16 S4 111.20(11) . . ?
C32 C16 S4 120.10(12) . . ?
C1 C17 C18 113.93(13) . . ?
C1 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C1 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 112.91(13) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 113.80(13) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 113.52(14) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C22 C23 114.55(13) . . ?
C8 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C8 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 111.72(13) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 113.63(13) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 112.54(15) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C27 C28 115.21(12) . . ?
C9 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
C9 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 C27 111.39(12) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 113.83(12) . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 112.35(13) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C32 C33 114.33(13) . . ?
C16 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
C16 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 114.68(13) . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 111.98(13) . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C34 114.00(14) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 B1 C3 -13.69(19) . . . . ?
C11 N1 B1 C3 166.84(12) . . . . ?
C6 N1 B1 C14 165.83(12) . . . . ?
C11 N1 B1 C14 -13.64(19) . . . . ?
C4 S1 C1 C2 -0.50(12) . . . . ?
C4 S1 C1 C17 -179.97(12) . . . . ?
C17 C1 C2 C3 179.34(14) . . . . ?
S1 C1 C2 C3 -0.08(17) . . . . ?
C1 C2 C3 C4 0.79(18) . . . . ?
C1 C2 C3 B1 178.55(14) . . . . ?
N1 B1 C3 C4 5.7(2) . . . . ?
C14 B1 C3 C4 -173.74(14) . . . . ?
N1 B1 C3 C2 -171.86(14) . . . . ?
C14 B1 C3 C2 8.7(3) . . . . ?
C2 C3 C4 C5 -179.09(13) . . . . ?
B1 C3 C4 C5 2.8(2) . . . . ?
C2 C3 C4 S1 -1.16(16) . . . . ?
B1 C3 C4 S1 -179.24(10) . . . . ?
C1 S1 C4 C3 0.97(12) . . . . ?
C1 S1 C4 C5 178.78(14) . . . . ?
C3 C4 C5 C6 -3.8(2) . . . . ?
S1 C4 C5 C6 178.52(12) . . . . ?
C3 C4 C5 S2 170.24(11) . . . . ?
S1 C4 C5 S2 -7.4(2) . . . . ?
C8 S2 C5 C6 2.50(12) . . . . ?
C8 S2 C5 C4 -172.13(14) . . . . ?
C4 C5 C6 N1 -4.4(2) . . . . ?
S2 C5 C6 N1 -179.26(10) . . . . ?
C4 C5 C6 C7 171.64(13) . . . . ?
S2 C5 C6 C7 -3.21(16) . . . . ?
C11 N1 C6 C5 -167.30(13) . . . . ?
B1 N1 C6 C5 13.2(2) . . . . ?
C11 N1 C6 C7 17.4(2) . . . . ?
B1 N1 C6 C7 -162.08(14) . . . . ?
C5 C6 C7 C8 2.44(18) . . . . ?
N1 C6 C7 C8 178.07(13) . . . . ?
C6 C7 C8 C22 178.55(14) . . . . ?
C6 C7 C8 S2 -0.53(16) . . . . ?
C5 S2 C8 C7 -1.11(12) . . . . ?
C5 S2 C8 C22 179.74(12) . . . . ?
C12 S3 C9 C10 -1.81(12) . . . . ?
C12 S3 C9 C27 178.25(12) . . . . ?
C27 C9 C10 C11 -179.95(14) . . . . ?
S3 C9 C10 C11 0.11(16) . . . . ?
C6 N1 C11 C12 -165.32(13) . . . . ?
B1 N1 C11 C12 14.1(2) . . . . ?
C6 N1 C11 C10 19.5(2) . . . . ?
B1 N1 C11 C10 -161.06(14) . . . . ?
C9 C10 C11 C12 2.22(18) . . . . ?
C9 C10 C11 N1 177.76(13) . . . . ?
N1 C11 C12 C13 -5.0(2) . . . . ?
C10 C11 C12 C13 170.98(13) . . . . ?
N1 C11 C12 S3 -179.50(10) . . . . ?
C10 C11 C12 S3 -3.53(16) . . . . ?
C9 S3 C12 C11 3.09(12) . . . . ?
C9 S3 C12 C13 -171.20(14) . . . . ?
C11 C12 C13 C14 -4.5(2) . . . . ?
S3 C12 C13 C14 169.17(12) . . . . ?
C11 C12 C13 S4 178.40(11) . . . . ?
S3 C12 C13 S4 -7.9(2) . . . . ?
C16 S4 C13 C14 0.50(12) . . . . ?
C16 S4 C13 C12 177.76(14) . . . . ?
C12 C13 C14 C15 -178.04(13) . . . . ?
S4 C13 C14 C15 -0.62(16) . . . . ?
C12 C13 C14 B1 4.4(2) . . . . ?
S4 C13 C14 B1 -178.16(10) . . . . ?
N1 B1 C14 C13 4.5(2) . . . . ?
C3 B1 C14 C13 -176.08(14) . . . . ?
N1 B1 C14 C15 -172.47(14) . . . . ?
C3 B1 C14 C15 7.0(3) . . . . ?
C13 C14 C15 C16 0.46(19) . . . . ?
B1 C14 C15 C16 177.60(15) . . . . ?
C14 C15 C16 C32 179.18(14) . . . . ?
C14 C15 C16 S4 -0.09(17) . . . . ?
C13 S4 C16 C15 -0.23(12) . . . . ?
C13 S4 C16 C32 -179.57(13) . . . . ?
C2 C1 C17 C18 -107.75(18) . . . . ?
S1 C1 C17 C18 71.62(17) . . . . ?
C1 C17 C18 C19 -179.87(13) . . . . ?
C17 C18 C19 C20 -68.85(19) . . . . ?
C18 C19 C20 C21 -176.56(15) . . . . ?
C7 C8 C22 C23 -92.6(2) . . . . ?
S2 C8 C22 C23 86.36(16) . . . . ?
C8 C22 C23 C24 172.81(14) . . . . ?
C22 C23 C24 C25 -168.93(14) . . . . ?
C23 C24 C25 C26 178.76(15) . . . . ?
C10 C9 C27 C28 -95.81(19) . . . . ?
S3 C9 C27 C28 84.13(16) . . . . ?
C9 C27 C28 C29 174.82(13) . . . . ?
C27 C28 C29 C30 -176.61(13) . . . . ?
C28 C29 C30 C31 173.23(13) . . . . ?
C15 C16 C32 C33 -117.21(18) . . . . ?
S4 C16 C32 C33 62.00(18) . . . . ?
C16 C32 C33 C34 60.50(19) . . . . ?
C32 C33 C34 C35 172.86(13) . . . . ?
C33 C34 C35 C36 177.72(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 1007266'
