# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2223
  
data_zns10 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C33 H27 B N6 S4 Zn' 
_chemical_formula_weight          712.03 
  
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' 
 'Zn'  'Zn'   0.2839   1.4301 
 '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                    9.9840(10) 
_cell_length_b                    10.0007(10) 
_cell_length_c                    17.7216(16) 
_cell_angle_alpha                 80.440(2) 
_cell_angle_beta                  78.784(2) 
_cell_angle_gamma                 67.801(2) 
_cell_volume                      1598.6(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     238(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.479 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              732 
_exptl_absorpt_coefficient_mu     1.064 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   0.8153 
_exptl_absorpt_correction_T_max   0.8566 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       238(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   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             11592 
_diffrn_reflns_av_R_equivalents   0.0491 
_diffrn_reflns_av_sigmaI/netI     0.1369 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.18 
_diffrn_reflns_theta_max          28.28 
_reflns_number_total              7110 
_reflns_number_gt                 3580 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0108P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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      SHELXL 
_refine_ls_extinction_coef        0.0008(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          7110 
_refine_ls_number_parameters      411 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1365 
_refine_ls_R_factor_gt            0.0524 
_refine_ls_wR_factor_ref          0.0781 
_refine_ls_wR_factor_gt           0.0663 
_refine_ls_goodness_of_fit_ref    1.004 
_refine_ls_restrained_S_all       1.004 
_refine_ls_shift/su_max           0.004 
_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 
Zn Zn 1.24069(6) 0.25435(5) 0.75605(3) 0.03339(16) Uani 1 1 d . . . 
S1 S 1.03501(12) 0.46161(11) 0.72592(6) 0.0351(3) Uani 1 1 d . . . 
S2 S 1.42619(12) 0.24914(11) 0.64897(6) 0.0366(3) Uani 1 1 d . . . 
S3 S 1.32301(11) 0.31022(11) 0.85888(6) 0.0338(3) Uani 1 1 d . . . 
S4 S 1.19737(14) 0.04450(11) 0.78566(6) 0.0481(3) Uani 1 1 d . . . 
N1 N 1.1781(4) 0.6155(3) 0.77223(17) 0.0320(8) Uani 1 1 d . . . 
N2 N 0.9684(4) 0.6354(3) 0.84085(17) 0.0313(8) Uani 1 1 d . . . 
N3 N 1.3048(3) 0.5478(3) 0.63533(17) 0.0324(8) Uani 1 1 d . . . 
N4 N 1.3075(4) 0.4494(3) 0.53346(17) 0.0358(9) Uani 1 1 d . . . 
N5 N 1.4535(4) 0.4704(3) 0.74888(17) 0.0299(8) Uani 1 1 d . . . 
N6 N 1.6055(4) 0.3003(3) 0.81768(18) 0.0333(8) Uani 1 1 d . . . 
C11 C 1.0622(4) 0.5763(4) 0.7789(2) 0.0291(10) Uani 1 1 d . . . 
C12 C 1.1570(5) 0.6990(4) 0.8311(2) 0.0361(11) Uani 1 1 d . . . 
H12A H 1.2222 0.7408 0.8393 0.043 Uiso 1 1 calc R . . 
C13 C 1.0286(5) 0.7105(4) 0.8746(2) 0.0410(11) Uani 1 1 d . . . 
H13A H 0.9875 0.7598 0.9192 0.049 Uiso 1 1 calc R . . 
C21 C 1.3476(4) 0.4193(4) 0.6058(2) 0.0287(10) Uani 1 1 d . . . 
C22 C 1.2361(4) 0.6559(4) 0.5811(2) 0.0394(11) Uani 1 1 d . . . 
H22A H 1.1955 0.7556 0.5872 0.047 Uiso 1 1 calc R . . 
C23 C 1.2364(5) 0.5977(4) 0.5195(2) 0.0421(11) Uani 1 1 d . . . 
H23A H 1.1959 0.6475 0.4747 0.050 Uiso 1 1 calc R . . 
C31 C 1.4622(4) 0.3634(4) 0.8074(2) 0.0303(10) Uani 1 1 d . . . 
C32 C 1.5922(5) 0.4730(4) 0.7230(2) 0.0392(11) Uani 1 1 d . . . 
H32A H 1.6174 0.5368 0.6824 0.047 Uiso 1 1 calc R . . 
C33 C 1.6846(5) 0.3689(4) 0.7657(2) 0.0422(11) Uani 1 1 d . . . 
H33A H 1.7860 0.3470 0.7607 0.051 Uiso 1 1 calc R . . 
C41 C 0.8212(5) 0.6381(4) 0.8641(2) 0.0354(11) Uani 1 1 d . . . 
C42 C 0.7806(5) 0.5818(5) 0.9369(2) 0.0462(12) Uani 1 1 d . . . 
H42A H 0.8505 0.5328 0.9703 0.055 Uiso 1 1 calc R . . 
C43 C 0.6360(6) 0.5980(5) 0.9608(3) 0.0612(15) Uani 1 1 d . . . 
H43A H 0.6065 0.5612 1.0109 0.073 Uiso 1 1 calc R . . 
C44 C 0.5344(5) 0.6680(5) 0.9111(3) 0.0629(15) Uani 1 1 d . . . 
H44A H 0.4362 0.6771 0.9272 0.076 Uiso 1 1 calc R . . 
C45 C 0.5757(5) 0.7244(5) 0.8384(3) 0.0594(14) Uani 1 1 d . . . 
H45A H 0.5061 0.7734 0.8048 0.071 Uiso 1 1 calc R . . 
C46 C 0.7198(5) 0.7085(5) 0.8151(2) 0.0457(12) Uani 1 1 d . . . 
H46A H 0.7491 0.7463 0.7651 0.055 Uiso 1 1 calc R . . 
C51 C 1.3248(5) 0.3445(4) 0.4830(2) 0.0334(10) Uani 1 1 d . . . 
C52 C 1.2060(5) 0.3535(5) 0.4511(2) 0.0445(12) Uani 1 1 d . . . 
H52A H 1.1154 0.4282 0.4620 0.053 Uiso 1 1 calc R . . 
C53 C 1.2211(5) 0.2520(5) 0.4031(2) 0.0492(13) Uani 1 1 d . . . 
H53A H 1.1402 0.2556 0.3821 0.059 Uiso 1 1 calc R . . 
C54 C 1.3546(6) 0.1459(5) 0.3861(2) 0.0541(13) Uani 1 1 d . . . 
H54A H 1.3649 0.0771 0.3531 0.065 Uiso 1 1 calc R . . 
C55 C 1.4730(5) 0.1390(5) 0.4165(2) 0.0523(13) Uani 1 1 d . . . 
H55A H 1.5641 0.0655 0.4047 0.063 Uiso 1 1 calc R . . 
C56 C 1.4581(5) 0.2404(5) 0.4648(2) 0.0429(12) Uani 1 1 d . . . 
H56A H 1.5396 0.2377 0.4850 0.052 Uiso 1 1 calc R . . 
C61 C 1.6642(4) 0.1924(4) 0.8792(2) 0.0326(10) Uani 1 1 d . . . 
C62 C 1.7574(4) 0.2159(4) 0.9194(2) 0.0443(12) Uani 1 1 d . . . 
H62A H 1.7823 0.2994 0.9061 0.053 Uiso 1 1 calc R . . 
C63 C 1.8136(5) 0.1155(6) 0.9795(3) 0.0577(14) Uani 1 1 d . . . 
H63A H 1.8795 0.1293 1.0061 0.069 Uiso 1 1 calc R . . 
C64 C 1.7745(5) -0.0027(5) 1.0003(2) 0.0558(14) Uani 1 1 d . . . 
H64A H 1.8104 -0.0688 1.0424 0.067 Uiso 1 1 calc R . . 
C65 C 1.6824(5) -0.0263(5) 0.9599(2) 0.0480(12) Uani 1 1 d . . . 
H65A H 1.6562 -0.1089 0.9743 0.058 Uiso 1 1 calc R . . 
C66 C 1.6281(4) 0.0704(4) 0.8984(2) 0.0377(11) Uani 1 1 d . . . 
H66A H 1.5670 0.0529 0.8701 0.045 Uiso 1 1 calc R . . 
C71 C 1.0827(5) 0.0580(4) 0.7180(2) 0.0354(11) Uani 1 1 d . . . 
C72 C 0.9605(5) 0.0214(4) 0.7424(2) 0.0420(12) Uani 1 1 d . . . 
H72A H 0.9377 -0.0083 0.7949 0.050 Uiso 1 1 calc R . . 
C73 C 0.8698(5) 0.0279(4) 0.6900(3) 0.0529(13) Uani 1 1 d . . . 
H73A H 0.7843 0.0066 0.7079 0.064 Uiso 1 1 calc R . . 
C74 C 0.9038(5) 0.0649(4) 0.6129(3) 0.0534(14) Uani 1 1 d . . . 
H74A H 0.8443 0.0663 0.5774 0.064 Uiso 1 1 calc R . . 
C75 C 1.0267(5) 0.1000(5) 0.5882(2) 0.0524(13) Uani 1 1 d . . . 
H75A H 1.0507 0.1261 0.5353 0.063 Uiso 1 1 calc R . . 
C76 C 1.1157(5) 0.0979(4) 0.6393(2) 0.0443(12) Uani 1 1 d . . . 
H76A H 1.1987 0.1233 0.6211 0.053 Uiso 1 1 calc R . . 
B B 1.3216(6) 0.5859(5) 0.7142(3) 0.0337(12) Uani 1 1 d . . . 
H1 H 1.344(4) 0.694(4) 0.7006(18) 0.052(11) Uiso 1 1 d . . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Zn 0.0354(3) 0.0312(3) 0.0377(3) -0.0009(2) -0.0076(3) -0.0165(3) 
S1 0.0315(7) 0.0342(6) 0.0436(7) -0.0100(5) -0.0074(5) -0.0126(6) 
S2 0.0394(8) 0.0281(6) 0.0373(6) -0.0002(5) -0.0052(6) -0.0079(6) 
S3 0.0308(7) 0.0418(7) 0.0345(6) 0.0011(5) -0.0056(5) -0.0208(6) 
S4 0.0639(9) 0.0391(7) 0.0568(8) 0.0106(6) -0.0308(7) -0.0312(7) 
N1 0.031(2) 0.029(2) 0.040(2) -0.0015(16) -0.0088(17) -0.0137(18) 
N2 0.026(2) 0.036(2) 0.035(2) -0.0086(16) -0.0025(17) -0.0128(18) 
N3 0.032(2) 0.029(2) 0.036(2) 0.0020(16) -0.0034(17) -0.0137(18) 
N4 0.042(2) 0.031(2) 0.034(2) 0.0026(17) -0.0091(18) -0.013(2) 
N5 0.028(2) 0.027(2) 0.036(2) -0.0002(16) -0.0038(17) -0.0127(18) 
N6 0.026(2) 0.031(2) 0.045(2) -0.0009(17) -0.0082(18) -0.0132(19) 
C11 0.027(3) 0.026(2) 0.032(2) 0.0000(18) -0.006(2) -0.008(2) 
C12 0.035(3) 0.031(3) 0.048(3) -0.012(2) -0.010(2) -0.014(2) 
C13 0.047(3) 0.045(3) 0.041(3) -0.014(2) -0.007(2) -0.023(3) 
C21 0.024(3) 0.031(2) 0.030(2) -0.0017(19) -0.002(2) -0.009(2) 
C22 0.044(3) 0.021(2) 0.050(3) 0.006(2) -0.009(2) -0.010(2) 
C23 0.046(3) 0.033(3) 0.042(3) 0.004(2) -0.012(2) -0.010(3) 
C31 0.029(3) 0.028(2) 0.036(2) -0.008(2) -0.003(2) -0.011(2) 
C32 0.029(3) 0.036(3) 0.051(3) -0.001(2) 0.005(2) -0.017(2) 
C33 0.028(3) 0.042(3) 0.060(3) -0.006(2) 0.002(2) -0.020(3) 
C41 0.031(3) 0.037(3) 0.037(3) -0.013(2) -0.001(2) -0.010(2) 
C42 0.055(4) 0.053(3) 0.039(3) -0.007(2) -0.005(3) -0.029(3) 
C43 0.076(4) 0.081(4) 0.043(3) -0.022(3) 0.016(3) -0.053(4) 
C44 0.036(3) 0.092(4) 0.069(4) -0.039(3) 0.012(3) -0.030(3) 
C45 0.034(3) 0.077(4) 0.061(4) -0.015(3) -0.012(3) -0.008(3) 
C46 0.035(3) 0.056(3) 0.045(3) -0.005(2) -0.009(3) -0.015(3) 
C51 0.036(3) 0.037(3) 0.025(2) -0.001(2) -0.002(2) -0.013(2) 
C52 0.032(3) 0.055(3) 0.039(3) -0.007(2) -0.001(2) -0.009(3) 
C53 0.043(3) 0.069(4) 0.042(3) -0.007(3) -0.015(3) -0.023(3) 
C54 0.062(4) 0.052(3) 0.047(3) -0.006(2) -0.018(3) -0.015(3) 
C55 0.040(3) 0.055(3) 0.050(3) -0.013(2) -0.011(3) 0.003(3) 
C56 0.032(3) 0.053(3) 0.043(3) -0.012(2) -0.006(2) -0.012(3) 
C61 0.026(3) 0.035(3) 0.037(2) -0.004(2) -0.003(2) -0.012(2) 
C62 0.038(3) 0.039(3) 0.062(3) -0.015(2) -0.015(3) -0.012(3) 
C63 0.041(3) 0.078(4) 0.055(3) -0.021(3) -0.019(3) -0.012(3) 
C64 0.046(4) 0.056(3) 0.044(3) -0.003(3) -0.010(3) 0.007(3) 
C65 0.036(3) 0.041(3) 0.056(3) -0.002(2) 0.001(3) -0.006(3) 
C66 0.028(3) 0.034(3) 0.048(3) -0.005(2) -0.009(2) -0.005(2) 
C71 0.042(3) 0.023(2) 0.044(3) -0.003(2) -0.011(2) -0.013(2) 
C72 0.050(3) 0.039(3) 0.043(3) 0.002(2) -0.010(2) -0.024(3) 
C73 0.046(3) 0.050(3) 0.074(4) -0.001(3) -0.020(3) -0.025(3) 
C74 0.070(4) 0.048(3) 0.053(3) 0.006(2) -0.034(3) -0.026(3) 
C75 0.069(4) 0.060(3) 0.034(3) 0.001(2) -0.016(3) -0.027(3) 
C76 0.045(3) 0.039(3) 0.052(3) 0.007(2) -0.012(3) -0.021(3) 
B 0.030(3) 0.032(3) 0.040(3) -0.004(2) -0.002(3) -0.013(3) 
  
_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 
Zn S4 2.2580(11) . ? 
Zn S3 2.3614(10) . ? 
Zn S2 2.3721(12) . ? 
Zn S1 2.3751(12) . ? 
S1 C11 1.721(4) . ? 
S2 C21 1.700(4) . ? 
S3 C31 1.718(4) . ? 
S4 C71 1.770(4) . ? 
N1 C11 1.334(4) . ? 
N1 C12 1.379(4) . ? 
N1 B 1.551(5) . ? 
N2 C11 1.352(4) . ? 
N2 C13 1.384(4) . ? 
N2 C41 1.439(5) . ? 
N3 C21 1.352(4) . ? 
N3 C22 1.384(4) . ? 
N3 B 1.563(5) . ? 
N4 C21 1.370(4) . ? 
N4 C23 1.385(4) . ? 
N4 C51 1.430(4) . ? 
N5 C31 1.350(4) . ? 
N5 C32 1.381(4) . ? 
N5 B 1.541(5) . ? 
N6 C31 1.364(4) . ? 
N6 C33 1.364(4) . ? 
N6 C61 1.440(4) . ? 
C12 C13 1.336(5) . ? 
C22 C23 1.319(5) . ? 
C32 C33 1.339(5) . ? 
C41 C42 1.369(5) . ? 
C41 C46 1.370(5) . ? 
C42 C43 1.378(6) . ? 
C43 C44 1.378(6) . ? 
C44 C45 1.369(6) . ? 
C45 C46 1.372(5) . ? 
C51 C56 1.363(5) . ? 
C51 C52 1.377(5) . ? 
C52 C53 1.377(5) . ? 
C53 C54 1.368(5) . ? 
C54 C55 1.367(5) . ? 
C55 C56 1.381(5) . ? 
C61 C66 1.371(5) . ? 
C61 C62 1.382(5) . ? 
C62 C63 1.381(5) . ? 
C63 C64 1.355(6) . ? 
C64 C65 1.374(5) . ? 
C65 C66 1.378(5) . ? 
C71 C72 1.375(5) . ? 
C71 C76 1.395(5) . ? 
C72 C73 1.396(5) . ? 
C73 C74 1.365(5) . ? 
C74 C75 1.373(6) . ? 
C75 C76 1.379(5) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
S4 Zn S3 111.69(4) . . ? 
S4 Zn S2 113.57(4) . . ? 
S3 Zn S2 104.78(4) . . ? 
S4 Zn S1 114.81(4) . . ? 
S3 Zn S1 105.81(4) . . ? 
S2 Zn S1 105.34(4) . . ? 
C11 S1 Zn 96.46(13) . . ? 
C21 S2 Zn 98.55(13) . . ? 
C31 S3 Zn 99.32(12) . . ? 
C71 S4 Zn 102.75(13) . . ? 
C11 N1 C12 108.6(3) . . ? 
C11 N1 B 133.3(3) . . ? 
C12 N1 B 118.1(3) . . ? 
C11 N2 C13 109.4(3) . . ? 
C11 N2 C41 126.7(3) . . ? 
C13 N2 C41 123.4(3) . . ? 
C21 N3 C22 107.8(3) . . ? 
C21 N3 B 131.5(3) . . ? 
C22 N3 B 120.7(3) . . ? 
C21 N4 C23 108.8(3) . . ? 
C21 N4 C51 125.9(3) . . ? 
C23 N4 C51 125.2(3) . . ? 
C31 N5 C32 108.3(3) . . ? 
C31 N5 B 131.7(4) . . ? 
C32 N5 B 119.8(3) . . ? 
C31 N6 C33 108.8(3) . . ? 
C31 N6 C61 126.7(3) . . ? 
C33 N6 C61 124.0(3) . . ? 
N1 C11 N2 107.2(3) . . ? 
N1 C11 S1 128.8(3) . . ? 
N2 C11 S1 123.9(3) . . ? 
C13 C12 N1 108.8(4) . . ? 
C12 C13 N2 106.0(3) . . ? 
N3 C21 N4 106.9(3) . . ? 
N3 C21 S2 128.6(3) . . ? 
N4 C21 S2 124.4(3) . . ? 
C23 C22 N3 109.6(4) . . ? 
C22 C23 N4 106.9(4) . . ? 
N5 C31 N6 107.1(3) . . ? 
N5 C31 S3 127.8(3) . . ? 
N6 C31 S3 125.1(3) . . ? 
C33 C32 N5 108.0(4) . . ? 
C32 C33 N6 107.8(4) . . ? 
C42 C41 C46 120.6(4) . . ? 
C42 C41 N2 120.1(4) . . ? 
C46 C41 N2 119.1(4) . . ? 
C41 C42 C43 119.2(5) . . ? 
C44 C43 C42 120.0(5) . . ? 
C45 C44 C43 120.4(5) . . ? 
C44 C45 C46 119.3(5) . . ? 
C41 C46 C45 120.5(4) . . ? 
C56 C51 C52 120.7(4) . . ? 
C56 C51 N4 120.3(4) . . ? 
C52 C51 N4 119.0(4) . . ? 
C53 C52 C51 119.5(4) . . ? 
C54 C53 C52 119.7(4) . . ? 
C55 C54 C53 120.8(4) . . ? 
C54 C55 C56 119.7(4) . . ? 
C51 C56 C55 119.7(4) . . ? 
C66 C61 C62 120.4(4) . . ? 
C66 C61 N6 121.6(3) . . ? 
C62 C61 N6 118.0(4) . . ? 
C63 C62 C61 119.4(4) . . ? 
C64 C63 C62 120.4(4) . . ? 
C63 C64 C65 120.1(4) . . ? 
C64 C65 C66 120.5(4) . . ? 
C61 C66 C65 119.2(4) . . ? 
C72 C71 C76 118.3(4) . . ? 
C72 C71 S4 119.4(3) . . ? 
C76 C71 S4 122.2(3) . . ? 
C71 C72 C73 120.7(4) . . ? 
C74 C73 C72 120.7(4) . . ? 
C73 C74 C75 118.7(4) . . ? 
C74 C75 C76 121.5(4) . . ? 
C75 C76 C71 120.1(4) . . ? 
N5 B N1 112.1(3) . . ? 
N5 B N3 112.1(3) . . ? 
N1 B N3 111.8(3) . . ? 
  
_diffrn_measured_fraction_theta_max    0.897 
_diffrn_reflns_theta_full              28.28 
_diffrn_measured_fraction_theta_full   0.897 
_refine_diff_density_max    0.357 
_refine_diff_density_min   -0.381 
_refine_diff_density_rms    0.081