 
data_compound3 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C54 H72 N4 Sn2' 
_chemical_formula_weight          1014.54 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sn'  'Sn'  -0.6537   1.4246 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    13.8057(6) 
_cell_length_b                    12.2283(5) 
_cell_length_c                    15.4273(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.181(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2584.01(19) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     9258 
_cell_measurement_theta_min       2.23 
_cell_measurement_theta_max       27.53 
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             'red' 
_exptl_crystal_size_max           0.45 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.304 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1048 
_exptl_absorpt_coefficient_mu     1.003 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.662 
_exptl_absorpt_correction_T_max   0.864 
_exptl_absorpt_process_details    'SCALE3 ABSPACK'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       123(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Enhance (Mo) X-ray Source' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Oxford Gemini Ultra' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             40679 
_diffrn_reflns_av_R_equivalents   0.0601 
_diffrn_reflns_av_sigmaI/netI     0.0318 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.50 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              4551 
_reflns_number_gt                 4088 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrysAlisPro (Agilent Technologies)'
_computing_cell_refinement        'CrysAlisPro (Agilent Technologies)' 
_computing_data_reduction         'CrysAlisPro (Agilent Technologies)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'X-Seed (Barbour, 2001)' 
_computing_publication_material   'CIFTAB (Sheldrick, 1997)' 
 
_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)+(0.0569P)²+2.8960P] 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          4551 
_refine_ls_number_parameters      279 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0454 
_refine_ls_R_factor_gt            0.0393 
_refine_ls_wR_factor_ref          0.1034 
_refine_ls_wR_factor_gt           0.0998 
_refine_ls_goodness_of_fit_ref    1.127 
_refine_ls_restrained_S_all       1.127 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Sn1 Sn 0.061488(16) 0.52140(2) 0.074089(14) 0.02199(11) Uani 1 1 d . . . 
N1 N -0.05977(18) 0.3954(2) 0.21348(16) 0.0156(6) Uani 1 1 d . . . 
C1 C -0.0571(2) 0.4837(3) 0.1601(2) 0.0167(7) Uani 1 1 d . . . 
N2 N -0.13363(19) 0.5461(2) 0.17992(17) 0.0161(6) Uani 1 1 d . . . 
C2 C -0.1360(2) 0.4030(3) 0.2642(2) 0.0214(7) Uani 1 1 d . . . 
H2 H -0.1523 0.3511 0.3059 0.026 Uiso 1 1 calc R . . 
C3 C -0.1816(3) 0.4968(3) 0.2434(2) 0.0204(8) Uani 1 1 d . . . 
H3 H -0.2367 0.5248 0.2673 0.024 Uiso 1 1 calc R . . 
C4 C 0.0125(2) 0.3095(3) 0.2263(2) 0.0225(8) Uani 1 1 d . . . 
C5 C 0.0842(3) 0.3199(4) 0.2981(2) 0.0350(10) Uani 1 1 d . . . 
C6 C 0.1510(3) 0.2338(5) 0.3123(3) 0.0554(15) Uani 1 1 d . . . 
H6 H 0.2013 0.2373 0.3602 0.067 Uiso 1 1 calc R . . 
C7 C 0.1449(4) 0.1446(5) 0.2584(4) 0.0683(19) Uani 1 1 d . . . 
H7 H 0.1903 0.0865 0.2702 0.082 Uiso 1 1 calc R . . 
C8 C 0.0743(4) 0.1375(4) 0.1877(3) 0.0503(13) Uani 1 1 d . . . 
H8 H 0.0726 0.0755 0.1504 0.060 Uiso 1 1 calc R . . 
C9 C 0.0043(3) 0.2209(3) 0.1696(2) 0.0286(9) Uani 1 1 d . . . 
C10 C 0.0921(3) 0.4186(4) 0.3575(3) 0.0466(12) Uani 1 1 d . . . 
H10 H 0.0380 0.4699 0.3358 0.056 Uiso 1 1 calc R . . 
C11 C 0.1885(5) 0.4787(7) 0.3541(4) 0.093(3) Uani 1 1 d . . . 
H11A H 0.2429 0.4306 0.3759 0.140 Uiso 1 1 calc R . . 
H11B H 0.1901 0.5445 0.3906 0.140 Uiso 1 1 calc R . . 
H11C H 0.1943 0.4997 0.2936 0.140 Uiso 1 1 calc R . . 
C12 C 0.0796(4) 0.3874(5) 0.4511(3) 0.0632(15) Uani 1 1 d . . . 
H12A H 0.0124 0.3629 0.4535 0.095 Uiso 1 1 calc R . . 
H12B H 0.0933 0.4511 0.4892 0.095 Uiso 1 1 calc R . . 
H12C H 0.1249 0.3282 0.4707 0.095 Uiso 1 1 calc R . . 
C13 C -0.0766(3) 0.2137(3) 0.0955(2) 0.0290(9) Uani 1 1 d . . . 
H13 H -0.0906 0.2896 0.0732 0.035 Uiso 1 1 calc R . . 
C14 C -0.0515(4) 0.1445(4) 0.0190(3) 0.0533(14) Uani 1 1 d . . . 
H14A H 0.0076 0.1733 -0.0019 0.080 Uiso 1 1 calc R . . 
H14B H -0.1058 0.1471 -0.0285 0.080 Uiso 1 1 calc R . . 
H14C H -0.0403 0.0686 0.0382 0.080 Uiso 1 1 calc R . . 
C15 C -0.1699(3) 0.1698(4) 0.1277(3) 0.0413(11) Uani 1 1 d . . . 
H15A H -0.1587 0.0949 0.1492 0.062 Uiso 1 1 calc R . . 
H15B H -0.2232 0.1702 0.0793 0.062 Uiso 1 1 calc R . . 
H15C H -0.1874 0.2164 0.1750 0.062 Uiso 1 1 calc R . . 
C16 C -0.1587(2) 0.6524(3) 0.1438(2) 0.0185(7) Uani 1 1 d . . . 
C17 C -0.1012(2) 0.7421(3) 0.1750(2) 0.0205(7) Uani 1 1 d . . . 
C18 C -0.1277(3) 0.8438(3) 0.1395(2) 0.0241(8) Uani 1 1 d . . . 
H18 H -0.0905 0.9064 0.1592 0.029 Uiso 1 1 calc R . . 
C19 C -0.2070(3) 0.8556(3) 0.0761(2) 0.0281(8) Uani 1 1 d . . . 
H19 H -0.2230 0.9256 0.0518 0.034 Uiso 1 1 calc R . . 
C20 C -0.2631(3) 0.7662(3) 0.0481(2) 0.0266(8) Uani 1 1 d . . . 
H20 H -0.3179 0.7757 0.0050 0.032 Uiso 1 1 calc R . . 
C21 C -0.2408(2) 0.6625(3) 0.0816(2) 0.0203(7) Uani 1 1 d . . . 
C22 C -0.0164(3) 0.7294(3) 0.2469(2) 0.0248(8) Uani 1 1 d . . . 
H22 H 0.0111 0.6544 0.2414 0.030 Uiso 1 1 calc R . . 
C23 C 0.0661(3) 0.8108(4) 0.2402(3) 0.0395(10) Uani 1 1 d . . . 
H23A H 0.0864 0.8070 0.1816 0.059 Uiso 1 1 calc R . . 
H23B H 0.1216 0.7928 0.2838 0.059 Uiso 1 1 calc R . . 
H23C H 0.0432 0.8849 0.2508 0.059 Uiso 1 1 calc R . . 
C24 C -0.0520(3) 0.7368(4) 0.3365(2) 0.0424(11) Uani 1 1 d . . . 
H24A H -0.0797 0.8095 0.3439 0.064 Uiso 1 1 calc R . . 
H24B H 0.0030 0.7246 0.3822 0.064 Uiso 1 1 calc R . . 
H24C H -0.1021 0.6811 0.3410 0.064 Uiso 1 1 calc R . . 
C25 C -0.3060(3) 0.5660(3) 0.0530(3) 0.0308(9) Uani 1 1 d . . . 
H25 H -0.2687 0.4978 0.0708 0.037 Uiso 1 1 calc R . . 
C26 C -0.3353(3) 0.5613(4) -0.0455(3) 0.0394(10) Uani 1 1 d . . . 
H26A H -0.3796 0.6220 -0.0635 0.059 Uiso 1 1 calc R . . 
H26B H -0.3683 0.4918 -0.0609 0.059 Uiso 1 1 calc R . . 
H26C H -0.2768 0.5671 -0.0753 0.059 Uiso 1 1 calc R . . 
C27 C -0.3978(3) 0.5674(4) 0.1003(3) 0.0434(11) Uani 1 1 d . . . 
H27A H -0.3784 0.5659 0.1636 0.065 Uiso 1 1 calc R . . 
H27B H -0.4380 0.5031 0.0828 0.065 Uiso 1 1 calc R . . 
H27C H -0.4354 0.6340 0.0845 0.065 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Sn1 C1 2.280(3) . ? 
Sn1 Sn1 2.7225(5) 3_565 ? 
N1 C1 1.362(4) . ? 
N1 C2 1.391(4) . ? 
N1 C4 1.444(4) . ? 
C1 N2 1.368(4) . ? 
N2 C3 1.386(4) . ? 
N2 C16 1.439(4) . ? 
C2 C3 1.329(5) . ? 
C2 H2 0.9500 . ? 
C3 H3 0.9500 . ? 
C4 C9 1.388(5) . ? 
C4 C5 1.397(5) . ? 
C5 C6 1.399(7) . ? 
C5 C10 1.511(7) . ? 
C6 C7 1.368(8) . ? 
C6 H6 0.9500 . ? 
C7 C8 1.372(8) . ? 
C7 H7 0.9500 . ? 
C8 C9 1.408(6) . ? 
C8 H8 0.9500 . ? 
C9 C13 1.498(6) . ? 
C10 C12 1.524(6) . ? 
C10 C11 1.526(7) . ? 
C10 H10 1.0000 . ? 
C11 H11A 0.9800 . ? 
C11 H11B 0.9800 . ? 
C11 H11C 0.9800 . ? 
C12 H12A 0.9800 . ? 
C12 H12B 0.9800 . ? 
C12 H12C 0.9800 . ? 
C13 C14 1.527(5) . ? 
C13 C15 1.534(5) . ? 
C13 H13 1.0000 . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
C15 H15A 0.9800 . ? 
C15 H15B 0.9800 . ? 
C15 H15C 0.9800 . ? 
C16 C21 1.396(5) . ? 
C16 C17 1.403(5) . ? 
C17 C18 1.389(5) . ? 
C17 C22 1.517(5) . ? 
C18 C19 1.382(5) . ? 
C18 H18 0.9500 . ? 
C19 C20 1.377(5) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.389(5) . ? 
C20 H20 0.9500 . ? 
C21 C25 1.515(5) . ? 
C22 C23 1.525(5) . ? 
C22 C24 1.528(5) . ? 
C22 H22 1.0000 . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C24 H24A 0.9800 . ? 
C24 H24B 0.9800 . ? 
C24 H24C 0.9800 . ? 
C25 C26 1.524(5) . ? 
C25 C27 1.540(6) . ? 
C25 H25 1.0000 . ? 
C26 H26A 0.9800 . ? 
C26 H26B 0.9800 . ? 
C26 H26C 0.9800 . ? 
C27 H27A 0.9800 . ? 
C27 H27B 0.9800 . ? 
C27 H27C 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 Sn1 Sn1 91.82(8) . 3_565 ? 
C1 N1 C2 111.5(3) . . ? 
C1 N1 C4 126.1(3) . . ? 
C2 N1 C4 122.0(3) . . ? 
N1 C1 N2 103.1(3) . . ? 
N1 C1 Sn1 126.0(2) . . ? 
N2 C1 Sn1 130.4(2) . . ? 
C1 N2 C3 111.5(3) . . ? 
C1 N2 C16 124.9(3) . . ? 
C3 N2 C16 123.5(3) . . ? 
C3 C2 N1 106.9(3) . . ? 
C3 C2 H2 126.6 . . ? 
N1 C2 H2 126.6 . . ? 
C2 C3 N2 107.0(3) . . ? 
C2 C3 H3 126.5 . . ? 
N2 C3 H3 126.5 . . ? 
C9 C4 C5 124.4(4) . . ? 
C9 C4 N1 118.8(3) . . ? 
C5 C4 N1 116.8(3) . . ? 
C4 C5 C6 116.3(4) . . ? 
C4 C5 C10 123.0(4) . . ? 
C6 C5 C10 120.7(4) . . ? 
C7 C6 C5 121.1(5) . . ? 
C7 C6 H6 119.5 . . ? 
C5 C6 H6 119.5 . . ? 
C6 C7 C8 121.2(4) . . ? 
C6 C7 H7 119.4 . . ? 
C8 C7 H7 119.4 . . ? 
C7 C8 C9 120.9(5) . . ? 
C7 C8 H8 119.6 . . ? 
C9 C8 H8 119.6 . . ? 
C4 C9 C8 116.2(4) . . ? 
C4 C9 C13 121.4(3) . . ? 
C8 C9 C13 122.4(4) . . ? 
C5 C10 C12 111.5(4) . . ? 
C5 C10 C11 111.2(5) . . ? 
C12 C10 C11 110.8(4) . . ? 
C5 C10 H10 107.7 . . ? 
C12 C10 H10 107.7 . . ? 
C11 C10 H10 107.7 . . ? 
C10 C11 H11A 109.5 . . ? 
C10 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
C10 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
C10 C12 H12A 109.5 . . ? 
C10 C12 H12B 109.5 . . ? 
H12A C12 H12B 109.5 . . ? 
C10 C12 H12C 109.5 . . ? 
H12A C12 H12C 109.5 . . ? 
H12B C12 H12C 109.5 . . ? 
C9 C13 C14 113.8(4) . . ? 
C9 C13 C15 110.5(3) . . ? 
C14 C13 C15 109.7(3) . . ? 
C9 C13 H13 107.5 . . ? 
C14 C13 H13 107.5 . . ? 
C15 C13 H13 107.5 . . ? 
C13 C14 H14A 109.5 . . ? 
C13 C14 H14B 109.5 . . ? 
H14A C14 H14B 109.5 . . ? 
C13 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
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 . . ? 
C21 C16 C17 122.9(3) . . ? 
C21 C16 N2 118.8(3) . . ? 
C17 C16 N2 118.3(3) . . ? 
C18 C17 C16 117.1(3) . . ? 
C18 C17 C22 121.3(3) . . ? 
C16 C17 C22 121.6(3) . . ? 
C19 C18 C17 121.2(3) . . ? 
C19 C18 H18 119.4 . . ? 
C17 C18 H18 119.4 . . ? 
C20 C19 C18 120.3(3) . . ? 
C20 C19 H19 119.9 . . ? 
C18 C19 H19 119.9 . . ? 
C19 C20 C21 121.2(3) . . ? 
C19 C20 H20 119.4 . . ? 
C21 C20 H20 119.4 . . ? 
C20 C21 C16 117.4(3) . . ? 
C20 C21 C25 120.5(3) . . ? 
C16 C21 C25 122.1(3) . . ? 
C17 C22 C23 113.5(3) . . ? 
C17 C22 C24 110.4(3) . . ? 
C23 C22 C24 110.5(3) . . ? 
C17 C22 H22 107.4 . . ? 
C23 C22 H22 107.4 . . ? 
C24 C22 H22 107.4 . . ? 
C22 C23 H23A 109.5 . . ? 
C22 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C22 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C22 C24 H24A 109.5 . . ? 
C22 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C22 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
C21 C25 C26 113.2(4) . . ? 
C21 C25 C27 110.4(3) . . ? 
C26 C25 C27 109.9(3) . . ? 
C21 C25 H25 107.7 . . ? 
C26 C25 H25 107.7 . . ? 
C27 C25 H25 107.7 . . ? 
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 . . ? 
C25 C27 H27A 109.5 . . ? 
C25 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C25 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    1.573 
_refine_diff_density_min   -0.786 
_refine_diff_density_rms    0.105 
