# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2001
# CCDC Number: 182/1857

data_ALPHA
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety         'C30 H60 N2' 
_chemical_formula_sum            'C30 H60 N2' 
_chemical_formula_weight          448.80 
 
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' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    I2/a
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y, -z' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y, z' 
 '-x+1/2, -y+1/2, -z+1/2' 
 'x, -y+1/2, z+1/2' 
 
_cell_length_a                    13.515(1) 
_cell_length_b                    16.643(1) 
_cell_length_c                    13.934(1) 
_cell_angle_alpha                 90
_cell_angle_beta                  103.12(1) 
_cell_angle_gamma                 90 
_cell_volume                      3052.4(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     210(2) 
_cell_measurement_reflns_used     333 
_cell_measurement_theta_min       3
_cell_measurement_theta_max       25 
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     0.977 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1016 
_exptl_absorpt_coefficient_mu     0.055 
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       210(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  'Bruker SMART CCD area detector'
_diffrn_measurement_method        omega 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         none
_diffrn_reflns_number             8874 
_diffrn_reflns_av_R_equivalents   0.045 
_diffrn_reflns_av_sigmaI/netI     0.036
_diffrn_reflns_limit_h_min       -14 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min       -15 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min       -16 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          1.94 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              2696 
_reflns_number_gt                 1547 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection       'SMART (Siemens, 1995a)' 
_computing_cell_refinement        SMART 
_computing_data_reduction        'SAINT (Siemens, 1995b)' 
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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^)+(0.079P)^2^+4.022P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary   'difference Fourier' 
_atom_sites_solution_hydrogens   'placed geometrically'
_refine_ls_hydrogen_treatment    'riding model' 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0031(9) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          2696 
_refine_ls_number_parameters      173 
_refine_ls_number_restraints      20 
_refine_ls_R_factor_all           0.142
_refine_ls_R_factor_gt            0.0836 
_refine_ls_wR_factor_ref          0.254 
_refine_ls_wR_factor_gt           0.196 
_refine_ls_goodness_of_fit_ref    1.09 
_refine_ls_restrained_S_all       1.12 
_refine_ls_shift/su_max           0.08 
_refine_ls_shift/su_mean          0.006 
 
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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
N N 0.1586(2) 0.53695(17) 0.16844(18) 0.0771(9) Uani 1 1 d D . . 
C1 C 0.2640(3) 0.5454(3) 0.1586(2) 0.0892(12) Uani 1 1 d D . . 
H11 H 0.2639 0.5590 0.0901 0.116 Uiso 1 1 d R . . 
H12 H 0.2984 0.4935 0.1733 0.116 Uiso 1 1 d R . . 
C2 C 0.3243(3) 0.6094(2) 0.2269(2) 0.0826(11) Uani 1 1 d . . . 
H21 H 0.3898 0.6173 0.2093 0.107 Uiso 1 1 d R . . 
H22 H 0.2873 0.6605 0.2164 0.107 Uiso 1 1 d R . . 
C3 C 0.3436(3) 0.5864(2) 0.3355(2) 0.0733(10) Uani 1 1 d . . . 
H31 H 0.3896 0.5401 0.3478 0.095 Uiso 1 1 d R . . 
H32 H 0.2790 0.5700 0.3502 0.095 Uiso 1 1 d R . . 
C4 C 0.3874(2) 0.6538(2) 0.4049(2) 0.0692(10) Uani 1 1 d . . . 
H41 H 0.4517 0.6704 0.3895 0.090 Uiso 1 1 d R . . 
H42 H 0.3412 0.6999 0.3925 0.090 Uiso 1 1 d R . . 
C5 C 0.4085(3) 0.6325(2) 0.5131(2) 0.0698(10) Uani 1 1 d . A . 
H51 H 0.4571 0.5879 0.5261 0.091 Uiso 1 1 d R . . 
H52 H 0.3449 0.6137 0.5279 0.091 Uiso 1 1 d R . . 
C6 C 0.4494(3) 0.7019(2) 0.5817(2) 0.0731(10) Uani 1 1 d D . . 
H61 H 0.5191 0.7132 0.5763 0.095 Uiso 1 1 d R A . 
H62 H 0.4086 0.7499 0.5595 0.095 Uiso 1 1 d R . . 
C7A C 0.4437(4) 0.6891(3) 0.6903(3) 0.0720(15) Uani 0.774(8) 1 d PD A 1 
H71 H 0.4745 0.7360 0.7280 0.094 Uiso 0.774(8) 1 d PR A 1 
H72 H 0.3730 0.6862 0.6964 0.094 Uiso 0.774(8) 1 d PR A 1 
C8A C 0.5040(3) 0.6160(3) 0.7366(3) 0.0699(15) Uani 0.774(8) 1 d PD A 1 
H81 H 0.5731 0.6153 0.7259 0.091 Uiso 0.774(8) 1 d PR A 1 
H82 H 0.4687 0.5681 0.7051 0.091 Uiso 0.774(8) 1 d PR A 1 
C7B C 0.4995(11) 0.6752(12) 0.6877(7) 0.075(6) Uiso 0.226(8) 1 d PD A 2 
H7B1 H 0.5488 0.6327 0.6845 0.098 Uiso 0.226(8) 1 d PR A 2 
H7B2 H 0.5363 0.7206 0.7240 0.098 Uiso 0.226(8) 1 d PR A 2 
C8B C 0.4304(10) 0.6398(12) 0.7507(9) 0.101(7) Uiso 0.226(8) 1 d PD A 2 
H8B1 H 0.3902 0.5952 0.7159 0.131 Uiso 0.226(8) 1 d PR A 2 
H8B2 H 0.3850 0.6823 0.7636 0.131 Uiso 0.226(8) 1 d PR A 2 
C9 C 0.5067(3) 0.6125(3) 0.8481(3) 0.0996(14) Uani 1 1 d D . . 
H91 H 0.5507 0.5674 0.8755 0.129 Uiso 1 1 d R A . 
H92 H 0.5397 0.6617 0.8781 0.129 Uiso 1 1 d R . . 
C10 C 0.4064(3) 0.6034(2) 0.8807(2) 0.0920(13) Uani 1 1 d D . . 
H101 H 0.4215 0.5947 0.9521 0.120 Uiso 1 1 d R . . 
H102 H 0.3683 0.6538 0.8671 0.120 Uiso 1 1 d R . . 
C11 C 0.1164(3) 0.4593(2) 0.1303(3) 0.0884(12) Uani 1 1 d D . . 
H111 H 0.1256 0.4526 0.0630 0.115 Uiso 1 1 d R . . 
H112 H 0.0433 0.4595 0.1272 0.115 Uiso 1 1 d R . . 
C12 C 0.1641(3) 0.3878(2) 0.1915(3) 0.0946(13) Uani 1 1 d . . . 
H121 H 0.2354 0.3835 0.1873 0.123 Uiso 1 1 d R . . 
H122 H 0.1295 0.3386 0.1633 0.123 Uiso 1 1 d R . . 
C13 C 0.1611(3) 0.3914(3) 0.2989(3) 0.1021(15) Uani 1 1 d D . . 
H131 H 0.0926 0.3944 0.3072 0.133 Uiso 1 1 d R . . 
H132 H 0.1999 0.4358 0.3317 0.133 Uiso 1 1 d R . . 
C14 C 0.2109(7) 0.3073(5) 0.3379(6) 0.082(3) Uani 0.50 1 d PD . . 
H141 H 0.2797 0.3063 0.3300 0.106 Uiso 0.50 1 d PR . . 
H142 H 0.1739 0.2644 0.2997 0.106 Uiso 0.50 1 d PR . . 
C15 C 0.2162(6) 0.2943(5) 0.4495(5) 0.076(2) Uani 0.50 1 d P . . 
H151 H 0.2393 0.2414 0.4716 0.099 Uiso 0.50 1 d PR . . 
H152 H 0.1475 0.2999 0.4566 0.099 Uiso 0.50 1 d PR . . 
C16 C 0.2817(5) 0.3562(5) 0.5152(7) 0.071(2) Uani 0.50 1 d P . . 
H161 H 0.2501 0.4088 0.4998 0.092 Uiso 1 2 d SR . . 
H162 H 0.3485 0.3555 0.5022 0.092 Uiso 0.50 1 d PR . . 
C17 C 0.2854(7) 0.3378(6) 0.6203(5) 0.084(3) Uani 0.50 1 d PD . . 
H171 H 0.3176 0.2864 0.6339 0.109 Uiso 0.50 1 d PR . . 
H172 H 0.2171 0.3319 0.6286 0.109 Uiso 0.50 1 d PR . . 
 
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 
N 0.084(2) 0.085(2) 0.0516(15) -0.0028(14) -0.0070(14) -0.0223(17) 
C1 0.109(3) 0.110(3) 0.0456(19) -0.0108(19) 0.0108(18) -0.026(2) 
C2 0.087(2) 0.104(3) 0.0517(19) -0.0045(18) 0.0050(17) -0.028(2) 
C3 0.077(2) 0.081(2) 0.0544(19) -0.0010(17) -0.0003(15) -0.0122(19) 
C4 0.069(2) 0.078(2) 0.0548(19) -0.0018(16) 0.0025(15) -0.0117(18) 
C5 0.074(2) 0.074(2) 0.0553(19) 0.0027(16) 0.0013(15) -0.0103(17) 
C6 0.081(2) 0.078(2) 0.0541(19) -0.0016(17) 0.0022(16) -0.0104(19) 
C7A 0.075(3) 0.076(3) 0.059(3) -0.008(2) 0.000(2) 0.011(3) 
C8A 0.058(3) 0.088(3) 0.063(3) 0.005(2) 0.0101(19) 0.006(2) 
C9 0.116(3) 0.111(3) 0.063(2) 0.013(2) 0.002(2) -0.014(3) 
C10 0.110(3) 0.090(3) 0.056(2) -0.0118(19) -0.025(2) 0.017(2) 
C11 0.101(3) 0.089(3) 0.060(2) -0.0056(19) -0.0134(19) -0.020(2) 
C12 0.098(3) 0.084(3) 0.088(3) 0.003(2) -0.006(2) -0.019(2) 
C13 0.087(3) 0.123(4) 0.081(3) 0.033(2) -0.015(2) -0.028(2) 
C14 0.076(5) 0.115(8) 0.044(5) 0.000(5) -0.006(4) -0.033(5) 
C15 0.079(5) 0.076(5) 0.066(5) 0.007(4) -0.002(4) -0.011(4) 
C16 0.069(6) 0.065(4) 0.077(6) -0.006(4) 0.014(5) -0.007(3) 
C17 0.077(5) 0.123(8) 0.040(5) 0.002(5) -0.009(4) 0.004(5) 
 
_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 
N C11 1.463(4) . ? 
N C1 1.469(4) . ? 
N C10 1.481(4) 2_556 ? 
C1 C2 1.534(5) . ? 
C2 C3 1.524(4) . ? 
C3 C4 1.510(4) . ? 
C4 C5 1.512(4) . ? 
C5 C6 1.522(4) . ? 
C6 C7B 1.544(8) . ? 
C6 C7A 1.547(4) . ? 
C7A C8A 1.524(5) . ? 
C8A C9 1.546(4) . ? 
C7B C8B 1.537(8) . ? 
C8B C9 1.574(8) . ? 
C8B C10 2.005(13) . ? 
C9 C10 1.531(5) . ? 
C10 N 1.481(4) 2_556 ? 
C11 C12 1.520(5) . ? 
C12 C13 1.508(5) . ? 
C13 C17 1.488(7) 2_556 ? 
C13 C14 1.594(8) . ? 
C14 C17 0.767(9) 2_556 ? 
C14 C15 1.557(10) . ? 
C15 C16 1.140(9) 2_556 ? 
C15 C17 1.210(10) 2_556 ? 
C15 C15 1.493(14) 2_556 ? 
C15 C16 1.521(8) . ? 
C16 C16 0.865(12) 2_556 ? 
C16 C15 1.140(9) 2_556 ? 
C16 C17 1.486(12) . ? 
C16 C17 1.924(11) 2_556 ? 
C17 C14 0.767(9) 2_556 ? 
C17 C15 1.210(10) 2_556 ? 
C17 C13 1.488(7) 2_556 ? 
C17 C16 1.924(11) 2_556 ? 
 
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 
C11 N C1 110.9(3) . . ? 
C11 N C10 110.5(3) . 2_556 ? 
C1 N C10 111.8(3) . 2_556 ? 
N C1 C2 113.4(3) . . ? 
C3 C2 C1 112.9(3) . . ? 
C4 C3 C2 113.8(3) . . ? 
C3 C4 C5 115.0(3) . . ? 
C4 C5 C6 114.1(3) . . ? 
C5 C6 C7B 113.6(8) . . ? 
C5 C6 C7A 114.7(3) . . ? 
C7B C6 C7A 29.9(6) . . ? 
C8A C7A C6 112.6(3) . . ? 
C7A C8A C9 110.1(3) . . ? 
C8B C7B C6 117.7(9) . . ? 
C7B C8B C9 103.8(8) . . ? 
C7B C8B C10 151.1(9) . . ? 
C9 C8B C10 48.9(3) . . ? 
C10 C9 C8A 118.7(3) . . ? 
C10 C9 C8B 80.4(6) . . ? 
C8A C9 C8B 42.4(6) . . ? 
N C10 C9 114.1(3) 2_556 . ? 
N C10 C8B 90.5(6) 2_556 . ? 
C9 C10 C8B 50.7(4) . . ? 
N C11 C12 114.1(3) . . ? 
C13 C12 C11 114.9(4) . . ? 
C17 C13 C12 127.5(5) 2_556 . ? 
C17 C13 C14 28.5(3) 2_556 . ? 
C12 C13 C14 101.5(5) . . ? 
C17 C14 C15 49.6(10) 2_556 . ? 
C17 C14 C13 68.1(9) 2_556 . ? 
C15 C14 C13 112.5(7) . . ? 
C16 C15 C17 78.4(9) 2_556 2_556 ? 
C16 C15 C15 69.1(5) 2_556 2_556 ? 
C17 C15 C15 130.7(7) 2_556 2_556 ? 
C16 C15 C16 34.3(6) 2_556 . ? 
C17 C15 C16 88.8(7) 2_556 . ? 
C15 C15 C16 44.4(4) 2_556 . ? 
C16 C15 C14 107.2(8) 2_556 . ? 
C17 C15 C14 28.8(5) 2_556 . ? 
C15 C15 C14 145.2(9) 2_556 . ? 
C16 C15 C14 113.2(6) . . ? 
C16 C16 C15 97.8(8) 2_556 2_556 ? 
C16 C16 C17 106.8(15) 2_556 . ? 
C15 C16 C17 52.9(7) 2_556 . ? 
C16 C16 C15 47.9(5) 2_556 . ? 
C15 C16 C15 66.5(7) 2_556 . ? 
C17 C16 C15 109.7(7) . . ? 
C16 C16 C17 47.7(11) 2_556 2_556 ? 
C15 C16 C17 103.9(7) 2_556 2_556 ? 
C17 C16 C17 146.9(6) . 2_556 ? 
C15 C16 C17 39.0(4) . 2_556 ? 
C14 C17 C15 101.6(14) 2_556 2_556 ? 
C14 C17 C16 150.2(14) 2_556 . ? 
C15 C17 C16 48.7(5) 2_556 . ? 
C14 C17 C13 83.4(8) 2_556 2_556 ? 
C15 C17 C13 152.1(10) 2_556 2_556 ? 
C16 C17 C13 121.6(7) . 2_556 ? 
C14 C17 C16 141.8(11) 2_556 2_556 ? 
C15 C17 C16 52.3(4) 2_556 2_556 ? 
C16 C17 C16 25.5(5) . 2_556 ? 
C13 C17 C16 133.4(7) 2_556 2_556 ? 
 
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 
N C1 C2 C3 67.8(4) . . . . ? 
C1 C2 C3 C4 -170.6(3) . . . . ? 
C2 C3 C4 C5 -179.4(3) . . . . ? 
C3 C4 C5 C6 -178.2(3) . . . . ? 
C4 C5 C6 C7A 164.0(3) . . . . ? 
C5 C6 C7A C8A 60.1(5) . . . . ? 
C6 C7A C8A C9 172.8(3) . . . . ? 
C7A C8A C9 C10 62.2(5) . . . . ? 
C8A C9 C10 N 50.5(5) . . . 2_556 ? 
C5 C6 C7B C8B -68.3(18) . . . . ? 
C6 C7B C8B C9 175.1(12) . . . . ? 
C7B C8B C9 C10 169.2(14) . . . . ? 
N C11 C12 C13 55.3(5) . . . . ? 
C11 C12 C13 C14 177.3(4) . . . . ? 
C12 C13 C14 C15 -179.2(5) . . . . ? 
C13 C14 C15 C16 -62.0(8) . . . . ? 
C14 C15 C16 C17 -178.2(9) . . . . ? 
C15 C16 C17 C13 -176.2(7) . . . 2_556 ? 
C16 C17 C13 C12 170.0(6) . . 2_556 2_556 ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.25 
_refine_diff_density_min   -0.24 
_refine_diff_density_rms    0.03 

data_BETA
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          'C30 H60 N2'
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C30 H60 N2' 
_chemical_formula_weight          448.80 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 
_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                    10.209(1) 
_cell_length_b                    12.334(1) 
_cell_length_c                    13.904(1) 
_cell_angle_alpha                 63.78(1) 
_cell_angle_beta                  74.73(1) 
_cell_angle_gamma                 70.54(1) 
_cell_volume                      1466.9(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     333 
_cell_measurement_theta_min       10.2 
_cell_measurement_theta_max       22.4 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.5 
_exptl_crystal_size_mid           0.2 
_exptl_crystal_size_min           0.2 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.016 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              508 
_exptl_absorpt_coefficient_mu     0.057 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(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  'Bruker SMART CCD area detector' 
_diffrn_measurement_method        omega 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             8612 
_diffrn_reflns_av_R_equivalents   0.045 
_diffrn_reflns_av_sigmaI/netI     0.063 
_diffrn_reflns_limit_h_min       -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min       -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min       -18 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          1.65 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              5128 
_reflns_number_observed           3394 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection       'SMART (Siemens, 1995a)' 
_computing_cell_refinement        SMART
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 212 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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_DETAILS
 'calc w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+1.1789P] 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     refall 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4916 
_refine_ls_number_parameters      529 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.116 
_refine_ls_R_factor_obs           0.0650 
_refine_ls_wR_factor_all          0.163
_refine_ls_wR_factor_obs          0.116 
_refine_ls_goodness_of_fit_all    1.14 
_refine_ls_goodness_of_fit_obs    1.19 
_refine_ls_restrained_S_all       1.33 
_refine_ls_restrained_S_obs       1.19 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
N1 N 0.2249(2) 0.3998(2) 0.1261(2) 0.0227(5) Uani 1 d . . 
N2 N 0.3504(2) 0.1794(2) 0.8216(2) 0.0240(5) Uani 1 d . . 
C1 C 0.3362(3) 0.2881(3) 0.1241(2) 0.0261(6) Uani 1 d . . 
H11 H 0.3481(27) 0.2799(24) 0.0528(23) 0.034(8) Uiso 1 d . . 
H12 H 0.3040(27) 0.2147(25) 0.1796(22) 0.029(7) Uiso 1 d . . 
C2 C 0.4766(3) 0.2844(3) 0.1459(2) 0.0267(6) Uani 1 d . . 
H21 H 0.5125(23) 0.3559(22) 0.0911(19) 0.013(6) Uiso 1 d . . 
H22 H 0.5490(28) 0.2085(26) 0.1354(21) 0.033(7) Uiso 1 d . . 
C3 C 0.4739(3) 0.2780(3) 0.2585(2) 0.0262(6) Uani 1 d . . 
H31 H 0.4486(31) 0.1979(30) 0.3170(25) 0.050(9) Uiso 1 d . . 
H32 H 0.4074(27) 0.3438(25) 0.2697(20) 0.024(7) Uiso 1 d . . 
C4 C 0.6143(3) 0.2811(3) 0.2761(2) 0.0278(6) Uani 1 d . . 
H41 H 0.6849(28) 0.2076(26) 0.2706(21) 0.031(7) Uiso 1 d . . 
H42 H 0.6444(28) 0.3565(27) 0.2172(23) 0.036(8) Uiso 1 d . . 
C5 C 0.6134(3) 0.2842(3) 0.3849(2) 0.0276(6) Uani 1 d . . 
H51 H 0.7012(29) 0.2966(23) 0.3845(20) 0.026(7) Uiso 1 d . . 
H52 H 0.5425(30) 0.3609(27) 0.3925(22) 0.040(8) Uiso 1 d . . 
C6 C 0.5888(3) 0.1691(3) 0.4839(2) 0.0283(6) Uani 1 d . . 
H61 H 0.6533(28) 0.0926(26) 0.4732(21) 0.030(7) Uiso 1 d . . 
H62 H 0.5000(32) 0.1560(26) 0.4924(22) 0.039(8) Uiso 1 d . . 
C7 C 0.6037(3) 0.1718(3) 0.5899(2) 0.0268(6) Uani 1 d . . 
H71 H 0.6998(26) 0.1863(21) 0.5831(18) 0.017(6) Uiso 1 d . . 
H72 H 0.5362(29) 0.2499(26) 0.5964(21) 0.033(7) Uiso 1 d . . 
C8 C 0.5791(3) 0.0574(3) 0.6888(2) 0.0288(6) Uani 1 d . . 
H81 H 0.6439(28) -0.0192(25) 0.6788(20) 0.029(7) Uiso 1 d . . 
H82 H 0.4807(28) 0.0467(22) 0.6952(19) 0.024(7) Uiso 1 d . . 
C9 C 0.5989(3) 0.0554(3) 0.7954(2) 0.0310(7) Uani 1 d . . 
H91 H 0.5897(25) -0.0319(24) 0.8581(20) 0.025(7) Uiso 1 d . . 
H92 H 0.6988(32) 0.0558(26) 0.7894(23) 0.042(8) Uiso 1 d . . 
C10 C 0.4984(3) 0.1619(3) 0.8265(2) 0.0274(6) Uani 1 d . . 
H101 H 0.5146(28) 0.1456(24) 0.9041(23) 0.035(8) Uiso 1 d . . 
H102 H 0.5267(25) 0.2394(24) 0.7765(20) 0.021(7) Uiso 1 d . . 
C11 C 0.0839(3) 0.3822(3) 0.1423(2) 0.0284(6) Uani 1 d . . 
H111 H 0.0671(26) 0.3695(22) 0.0765(20) 0.025(7) Uiso 1 d . . 
H112 H 0.0219(28) 0.4607(26) 0.1421(20) 0.029(7) Uiso 1 d . . 
C12 C 0.0471(3) 0.2762(3) 0.2471(2) 0.0293(6) Uani 1 d . . 
H121 H 0.0993(27) 0.1957(25) 0.2433(20) 0.027(7) Uiso 1 d . . 
H122 H -0.0553(28) 0.2821(22) 0.2498(19) 0.024(7) Uiso 1 d . . 
C13 C 0.0699(3) 0.2784(3) 0.3507(2) 0.0277(6) Uani 1 d . . 
H131 H 0.1678(28) 0.2840(23) 0.3410(20) 0.027(7) Uiso 1 d . . 
H132 H 0.0068(28) 0.3579(26) 0.3600(21) 0.031(7) Uiso 1 d . . 
C14 C 0.0388(3) 0.1664(3) 0.4522(2) 0.0274(6) Uani 1 d . . 
H141 H -0.0580(32) 0.1572(26) 0.4582(22) 0.041(8) Uiso 1 d . . 
H142 H 0.0999(27) 0.0906(24) 0.4432(19) 0.023(7) Uiso 1 d . . 
C15 C 0.0575(3) 0.1660(3) 0.5571(2) 0.0281(6) Uani 1 d . . 
H151 H -0.0073(32) 0.2404(29) 0.5696(24) 0.048(9) Uiso 1 d . . 
H152 H 0.1540(32) 0.1724(26) 0.5533(22) 0.041(8) Uiso 1 d . . 
C16 C 0.0298(3) 0.0509(3) 0.6559(2) 0.0261(6) Uani 1 d . . 
H161 H 0.0969(31) -0.0240(28) 0.6498(23) 0.042(8) Uiso 1 d . . 
H162 H -0.0617(30) 0.0393(25) 0.6551(21) 0.036(8) Uiso 1 d . . 
C17 C 0.0270(3) 0.0533(3) 0.7660(2) 0.0289(6) Uani 1 d . . 
H171 H -0.0555(28) 0.1259(25) 0.7775(20) 0.029(7) Uiso 1 d . . 
H172 H -0.0044(28) -0.0190(26) 0.8227(22) 0.033(8) Uiso 1 d . . 
C18 C 0.1638(3) 0.0624(3) 0.7820(2) 0.0283(6) Uani 1 d . . 
H181 H 0.1888(26) 0.1358(25) 0.7253(21) 0.027(7) Uiso 1 d . . 
H182 H 0.2423(28) -0.0100(25) 0.7762(21) 0.030(7) Uiso 1 d . . 
C19 C 0.1577(3) 0.0685(3) 0.8906(2) 0.0296(6) Uani 1 d . . 
H191 H 0.1311(29) -0.0079(27) 0.9507(23) 0.039(8) Uiso 1 d . . 
H192 H 0.0788(27) 0.1415(24) 0.8972(19) 0.023(7) Uiso 1 d . . 
C20 C 0.2950(3) 0.0762(3) 0.9085(2) 0.0296(6) Uani 1 d . . 
H201 H 0.2826(28) 0.0835(25) 0.9805(23) 0.035(8) Uiso 1 d . . 
H202 H 0.3732(30) -0.0078(27) 0.9138(22) 0.041(8) Uiso 1 d . . 
C21 C 0.2442(3) 0.5091(2) 0.0251(2) 0.0268(6) Uani 1 d . . 
H211 H 0.2091(27) 0.5085(24) -0.0347(22) 0.031(7) Uiso 1 d . . 
H212 H 0.3498(28) 0.5009(23) 0.0016(20) 0.026(7) Uiso 1 d . . 
C22 C 0.1797(3) 0.6361(3) 0.0338(2) 0.0288(6) Uani 1 d . . 
H221 H 0.0755(29) 0.6484(24) 0.0546(20) 0.028(7) Uiso 1 d . . 
H222 H 0.1937(28) 0.7014(26) -0.0405(23) 0.034(8) Uiso 1 d . . 
C23 C 0.2437(3) 0.6554(3) 0.1116(2) 0.0309(7) Uani 1 d . . 
H231 H 0.3474(31) 0.6172(26) 0.1058(22) 0.037(8) Uiso 1 d . . 
H232 H 0.2367(28) 0.7432(27) 0.0914(21) 0.036(8) Uiso 1 d . . 
C24 C 0.1801(3) 0.5993(3) 0.2296(2) 0.0265(6) Uani 1 d . . 
H241 H 0.1747(27) 0.5163(26) 0.2467(20) 0.027(7) Uiso 1 d . . 
H242 H 0.0843(29) 0.6470(25) 0.2362(21) 0.032(8) Uiso 1 d . . 
C25 C 0.2564(3) 0.5963(2) 0.3121(2) 0.0252(6) Uani 1 d . . 
H251 H 0.3584(30) 0.5636(25) 0.2946(21) 0.033(8) Uiso 1 d . . 
H252 H 0.2413(25) 0.6829(24) 0.3077(19) 0.024(7) Uiso 1 d . . 
C26 C 0.2095(3) 0.5109(3) 0.4267(2) 0.0256(6) Uani 1 d . . 
H261 H 0.2361(28) 0.4242(27) 0.4281(21) 0.033(7) Uiso 1 d . . 
H262 H 0.1080(30) 0.5311(24) 0.4453(21) 0.032(7) Uiso 1 d . . 
C27 C 0.2708(3) 0.5099(3) 0.5164(2) 0.0255(6) Uani 1 d . . 
H271 H 0.3782(30) 0.4963(24) 0.4937(21) 0.034(8) Uiso 1 d . . 
H272 H 0.2349(29) 0.5931(27) 0.5195(22) 0.037(8) Uiso 1 d . . 
C28 C 0.2357(3) 0.4103(3) 0.6257(2) 0.0261(6) Uani 1 d . . 
H281 H 0.2767(29) 0.3305(27) 0.6203(21) 0.035(8) Uiso 1 d . . 
H282 H 0.1300(29) 0.4225(23) 0.6405(20) 0.027(7) Uiso 1 d . . 
C29 C 0.2860(3) 0.4114(3) 0.7188(2) 0.0270(6) Uani 1 d . . 
H291 H 0.2357(27) 0.4907(26) 0.7328(21) 0.032(7) Uiso 1 d . . 
H292 H 0.3838(25) 0.4168(21) 0.7007(18) 0.013(6) Uiso 1 d . . 
C30 C 0.2660(3) 0.3011(3) 0.8253(2) 0.0293(6) Uani 1 d . . 
H301 H 0.2875(28) 0.3141(25) 0.8846(22) 0.034(8) Uiso 1 d . . 
H302 H 0.1646(29) 0.2982(23) 0.8432(20) 0.028(7) Uiso 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 
N1 0.0243(12) 0.0213(12) 0.0204(11) -0.0050(9) -0.0069(9) -0.0045(9) 
N2 0.0267(12) 0.0240(12) 0.0209(11) -0.0058(9) -0.0060(9) -0.0076(9) 
C1 0.034(2) 0.0265(15) 0.0196(14) -0.0099(12) -0.0058(12) -0.0069(12) 
C2 0.0276(15) 0.029(2) 0.0210(15) -0.0101(13) -0.0016(12) -0.0057(13) 
C3 0.0272(15) 0.031(2) 0.0223(15) -0.0125(13) -0.0046(12) -0.0056(13) 
C4 0.028(2) 0.032(2) 0.0217(15) -0.0095(13) -0.0038(12) -0.0070(13) 
C5 0.027(2) 0.030(2) 0.0267(15) -0.0082(13) -0.0067(12) -0.0101(13) 
C6 0.031(2) 0.030(2) 0.0237(15) -0.0077(12) -0.0064(12) -0.0090(13) 
C7 0.0246(15) 0.030(2) 0.0254(15) -0.0088(12) -0.0089(12) -0.0045(12) 
C8 0.034(2) 0.025(2) 0.0242(15) -0.0092(12) -0.0022(12) -0.0056(13) 
C9 0.032(2) 0.029(2) 0.026(2) -0.0073(13) -0.0071(13) -0.0037(13) 
C10 0.030(2) 0.032(2) 0.0217(15) -0.0081(13) -0.0095(12) -0.0089(12) 
C11 0.029(2) 0.033(2) 0.0244(15) -0.0080(13) -0.0072(12) -0.0099(13) 
C12 0.030(2) 0.031(2) 0.028(2) -0.0082(13) -0.0055(12) -0.0124(13) 
C13 0.030(2) 0.028(2) 0.0253(15) -0.0085(12) -0.0036(12) -0.0102(13) 
C14 0.028(2) 0.026(2) 0.028(2) -0.0084(12) -0.0028(12) -0.0096(13) 
C15 0.034(2) 0.027(2) 0.026(2) -0.0090(12) -0.0044(12) -0.0113(13) 
C16 0.029(2) 0.026(2) 0.0246(15) -0.0075(12) -0.0066(12) -0.0093(13) 
C17 0.029(2) 0.032(2) 0.025(2) -0.0083(13) -0.0038(12) -0.0105(13) 
C18 0.029(2) 0.030(2) 0.025(2) -0.0086(13) -0.0037(12) -0.0100(13) 
C19 0.036(2) 0.032(2) 0.0200(15) -0.0040(13) -0.0053(12) -0.0143(14) 
C20 0.035(2) 0.033(2) 0.0202(15) -0.0043(13) -0.0082(12) -0.0135(13) 
C21 0.031(2) 0.028(2) 0.0199(14) -0.0062(12) -0.0059(12) -0.0080(12) 
C22 0.036(2) 0.027(2) 0.0171(14) -0.0021(12) -0.0065(12) -0.0086(13) 
C23 0.040(2) 0.028(2) 0.0225(15) -0.0037(13) -0.0056(13) -0.0132(14) 
C24 0.029(2) 0.027(2) 0.0241(14) -0.0105(12) 0.0009(12) -0.0099(13) 
C25 0.031(2) 0.0207(14) 0.0236(14) -0.0080(12) -0.0046(12) -0.0060(12) 
C26 0.027(2) 0.026(2) 0.0243(14) -0.0088(12) -0.0037(12) -0.0095(12) 
C27 0.030(2) 0.0246(15) 0.0235(14) -0.0088(12) -0.0041(12) -0.0091(12) 
C28 0.028(2) 0.024(2) 0.0248(15) -0.0059(12) -0.0064(12) -0.0085(12) 
C29 0.031(2) 0.027(2) 0.0253(15) -0.0102(12) -0.0078(12) -0.0065(12) 
C30 0.036(2) 0.033(2) 0.0205(14) -0.0113(12) -0.0063(12) -0.0077(13) 
 
_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 
N1 C11 1.471(3) . ? 
N1 C1  1.472(3) . ? 
N1 C21 1.479(3) . ? 
N2 C10 1.468(3) . ? 
N2 C20 1.470(3) . ? 
N2 C30 1.476(3) . ? 
C1 C2 1.524(4) . ? 
C1 H11 1.01(3) . ? 
C1 H12 0.99(3) . ? 
C2 C3 1.525(4) . ? 
C2 H21 0.98(2) . ? 
C2 H22 1.02(3) . ? 
C3 C4 1.531(4) . ? 
C3 H31 1.03(3) . ? 
C3 H32 0.91(3) . ? 
C4 C5 1.527(4) . ? 
C4 H41 0.97(3) . ? 
C4 H42 1.01(3) . ? 
C5 C6 1.518(4) . ? 
C5 H51 0.96(3) . ? 
C5 H52 1.01(3) . ? 
C6 C7 1.537(4) . ? 
C6 H61 1.00(3) . ? 
C6 H62 0.94(3) . ? 
C7 C8 1.511(4) . ? 
C7 H71 1.03(2) . ? 
C7 H72 1.01(3) . ? 
C8 C9 1.536(4) . ? 
C8 H81 1.00(3) . ? 
C8 H82 1.03(3) . ? 
C9 C10 1.528(4) . ? 
C9 H91 1.06(3) . ? 
C9 H92 1.00(3) . ? 
C10 H101 1.05(3) . ? 
C10 H102 0.99(3) . ? 
C11 C12 1.526(4) . ? 
C11 H111 1.06(3) . ? 
C11 H112 0.96(3) . ? 
C12 C13 1.531(4) . ? 
C12 H121 0.98(3) . ? 
C12 H122 1.02(3) . ? 
C13 C14 1.528(4) . ? 
C13 H131 0.99(3) . ? 
C13 H132 1.02(3) . ? 
C14 C15 1.518(4) . ? 
C14 H141 1.01(3) . ? 
C14 H142 0.98(3) . ? 
C15 C16 1.524(4) . ? 
C15 H151 0..99(3) . ? 
C15 H152 1.00(3) . ? 
C16 C17 1.537(4) . ? 
C16 H161 0.97(3) . ? 
C16 H162 0.99(3) . ? 
C17 C18 1.516(4) . ? 
C17 H171 1.04(3) . ? 
C17 H172 0.98(3) . ? 
C18 C19 1.530(4) . ? 
C18 H181 0.96(3) . ? 
C18 H182 1.00(3) . ? 
C19 C20 1.527(4) . ? 
C19 H191 1.01(3) . ? 
C19 H192 1.01(3) . ? 
C20 H201 1.01(3) . ? 
C20 H202 1.06(3) . ? 
C21 C22 1.530(4) . ? 
C21 H211 0.99(3) . ? 
C21 H212 1.03(3) . ? 
C22 C23 1.536(4) . ? 
C22 H221 1.00(3) . ? 
C22 H222 1.00(3) . ? 
C23 C24 1.526(4) . ? 
C23 H231 1.00(3) . ? 
C23 H232 0.97(3) . ? 
C24 C25 1.529(4) . ? 
C24 H241 0.96(3) . ? 
C24 H242 0.96(3) . ? 
C25 C26 1.525(4) . ? 
C25 H251 0.99(3) . ? 
C25 H252 1.00(3) . ? 
C26 C27 1.530(4) . ? 
C26 H261 1.00(3) . ? 
C26 H262 0.97(3) . ? 
C27 C28 1.517(4) . ? 
C27 H271 1.04(3) . ? 
C27 H272 0.98(3) . ? 
C28 C29 1.519(4) . ? 
C28 H281 0.96(3) . ? 
C28 H282 1.02(3) . ? 
C29 C30 1.527(4) . ? 
C29 H291 1.02(3) . ? 
C29 H292 0.98(2) . ? 
C30 H301 1.00(3) . ? 
C30 H302 1.01(3) . ? 
 
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 
C11 N1 C1 112.3(2) . . ? 
C11 N1 C21 109.9(2) . . ? 
C1 N1 C21 110.4(2) . . ? 
C10 N2 C20 111.2(2) . . ? 
C10 N2 C30 110.6(2) . . ? 
C20 N2 C30 111.3(2) . . ? 
N1 C1 C2 113.8(2) . . ? 
N1 C1 H11 110.3(15) . . ? 
C2 C1 H11 110.1(15) . . ? 
N1 C1 H12 107.5(15) . . ? 
C2 C1 H12 109.3(15) . . ? 
H11 C1 H12 105.5(21) . . ? 
C1 C2 C3 114.1(2) . . ? 
C1 C2 H21 111.3(13) . . ? 
C3 C2 H21 109.4(13) . . ? 
C1 C2 H22 107.9(15) . . ? 
C3 C2 H22 109.6(15) . . ? 
H21 C2 H22 104.1(20) . . ? 
C2 C3 C4 112.9(2) . . ? 
C2 C3 H31 110.6(16) . . ? 
C4 C3 H31 108.0(17) . . ? 
C2 C3 H32 110.4(16) . . ? 
C4 C3 H32 107.4(16) . . ? 
H31 C3 H32 107.3(23) . . ? 
C5 C4 C3 114.7(2) . . ? 
C5 C4 H41 108.3(16) . . ? 
C3 C4 H41 108.6(16) . . ? 
C5 C4 H42 107.9(15) . . ? 
C3 C4 H42 109.7(16) . . ? 
H41 C4 H42 107.4(22) . . ? 
C6 C5 C4 115.6(2) . . ? 
C6 C5 H51 108.6(15) . . ? 
C4 C5 H51 108.4(15) . . ? 
C6 C5 H52 109.5(16) . . ? 
C4 C5 H52 110.4(16) . . ? 
H51 C5 H52 103.6(22) . . ? 
C5 C6 C7 113.3(2) . . ? 
C5 C6 H61 109.4(15) . . ? 
C7 C6 H61 111.3(15) . . ? 
C5 C6 H62 112.7(17) . . ? 
C7 C6 H62 107.6(17) . . ? 
H61 C6 H62 101.9(22) . . ? 
C8 C7 C6 113.5(2) . . ? 
C8 C7 H71 111.7(13) . . ? 
C6 C7 H71 109.5(13) . . ? 
C8 C7 H72 111.0(15) . . ? 
C6 C7 H72 107.5(15) . . ? 
H71 C7 H72 103.0(19) . . ? 
C7 C8 C9 114.6(2) . . ? 
C7 C8 H81 109.5(15) . . ? 
C9 C8 H81 108.4(15) . . ? 
C7 C8 H82 110.2(14) . . ? 
C9 C8 H82 110.1(14) . . ? 
H81 C8 H82 103.5(20) . . ? 
C10 C9 C8 114.5(2) . . ? 
C10 C9 H91 110.3(13) . . ? 
C8 C9 H91 108.7(13) . . ? 
C10 C9 H92 110.7(17) . . ? 
C8 C9 H92 107.8(16) . . ? 
H91 C9 H92 104.4(21) . . ? 
N2 C10 C9 114.2(2) . . ? 
N2 C10 H101 111.9(15) . . ? 
C9 C10 H101 107.7(14) . . ? 
N2 C10 H102 108.8(14) . . ? 
C9 C10 H102 107.7(14) . . ? 
H101 C10 H102 106.3(20) . . ? 
N1 C11 C12 115.4(2) . . ? 
N1 C11 H111 111.5(14) . . ? 
C12 C11 H111 108.7(13) . . ? 
N1 C11 H112 104.0(16) . . ? 
C12 C11 H112 109.7(16) . . ? 
H111 C11 H112 107.1(20) . . ? 
C11 C12 C13 115.4(2) . . ? 
C11 C12 H121 110.2(15) . . ? 
C13 C12 H121 109.0(15) . . ? 
C11 C12 H122 105.7(14) . . ? 
C13 C12 H122 110.3(14) . . ? 
H121 C12 H122 105.8(20) . . ? 
C14 C13 C12 113.0(2) . . ? 
C14 C13 H131 111.7(15) . . ? 
C12 C13 H131 107.9(14) . . ? 
C14 C13 H132 108.4(15) . . ? 
C12 C13 H132 109.5(15) . . ? 
H131 C13 H132 106.1(20) . . ? 
C15 C14 C13 114.8(2) . . ? 
C15 C14 H141 109.9(16) . . ? 
C13 C14 H141 111.2(16) . . ? 
C15 C14 H142 109.3(14) . . ? 
C13 C14 H142 108.2(15) . . ? 
H141 C14 H142 102.8(21) . . ? 
C14 C15 C16 113.1(2) . . ? 
C14 C15 H151 110.5(17) . . ? 
C16 C15 H151 107.5(17) . . ? 
C14 C15 H152 110.9(16) . . ? 
C16 C15 H152 109.0(16) . . ? 
H151 C15 H152 105.6(23) . . ? 
C15 C16 C17 115.6(2) . . ? 
C15 C16 H161 110.1(17) . . ? 
C17 C16 H161 109.9(17) . . ? 
C15 C16 H162 108.9(16) . . ? 
C17 C16 H162 108.2(15) . . ? 
H161 C16 H162 103.3(22) . . ? 
C18 C17 C16 114.2(2) . . ? 
C18 C17 H171 110.3(14) . . ? 
C16 C17 H171 109.8(14) . . ? 
C18 C17 H172 112.9(16) . . ? 
C16 C17 H172 108.1(16) . . ? 
H171 C17 H172 100.6(21) . . ? 
C17 C18 C19 113.5(2) . . ? 
C17 C18 H181 109.6(15) . . ? 
C19 C18 H181 108.1(15) . . ? 
C17 C18 H182 111.0(15) . . ? 
C19 C18 H182 108.2(15) . . ? 
H181 C18 H182 106.2(21) . . ? 
C20 C19 C18 114.1(2) . . ? 
C20 C19 H191 108.5(16) . . ? 
C18 C19 H191 108.8(16) . . ? 
C20 C19 H192 110.6(14) . . ? 
C18 C19 H192 108.9(14) . . ? 
H191 C19 H192 105.5(21) . . ? 
N2 C20 C19 113.8(2) . . ? 
N2 C20 H201 109.6(15) . . ? 
C19 C20 H201 110.0(15) . . ? 
N2 C20 H202 107.2(15) . . ? 
C19 C20 H202 109.8(15) . . ? 
H201 C20 H202 106.1(21) . . ? 
N1 C21 C22 115.4(2) . . ? 
N1 C21 H211 110.9(15) . . ? 
C22 C21 H211 109.4(15) . . ? 
N1 C21 H212 107.9(14) . . ? 
C22 C21 H212 107.1(14) . . ? 
H211 C21 H212 105.6(20) . . ? 
C21 C22 C23 114.1(2) . . ? 
C21 C22 H221 109.3(15) . . ? 
C23 C22 H221 110.8(15) . . ? 
C21 C22 H222 107.2(15) . . ? 
C23 C22 H222 109.3(15) . . ? 
H221 C22 H222 105.8(21) . . ? 
C24 C23 C22 113.2(2) . . ? 
C24 C23 H231 108.3(16) . . ? 
C22 C23 H231 110.0(16) . . ? 
C24 C23 H232 109.4(16) . . ? 
C22 C23 H232 111.9(16) . . ? 
H231 C23 H232 103.5(22) . . ? 
C23 C24 C25 115.2(2) . . ? 
C23 C24 H241 109.5(15) . . ? 
C25 C24 H241 109.4(15) . . ? 
C23 C24 H242 107.3(16) . . ? 
C25 C24 H242 109.6(16) . . ? 
H241 C24 H242 105.4(22) . . ? 
C26 C25 C24 111.3(2) . . ? 
C26 C25 H251 107.9(16) . . ? 
C24 C25 H251 109.0(15) . . ? 
C26 C25 H252 110.8(14) . . ? 
C24 C25 H252 110.3(14) . . ? 
H251 C25 H252 107.3(21) . . ? 
C25 C26 C27 115.4(2) . . ? 
C25 C26 H261 107.2(15) . . ? 
C27 C26 H261 109.5(15) . . ? 
C25 C26 H262 112.1(16) . . ? 
C27 C26 H262 107.0(16) . . ? 
H261 C26 H262 105.3(21) . . ? 
C28 C27 C26 112.3(2) . . ? 
C28 C27 H271 111.2(15) . . ? 
C26 C27 H271 107.4(15) . . ? 
C28 C27 H272 110.4(16) . . ? 
C26 C27 H272 108.5(16) . . ? 
H271 C27 H272 106.8(21) . . ? 
C27 C28 C29 114.2(2) . . ? 
C27 C28 H281 107.8(16) . . ? 
C29 C28 H281 109.7(16) . . ? 
C27 C28 H282 108.0(14) . . ? 
C29 C28 H282 109.6(14) . . ? 
H281 C28 H282 107.3(21) . . ? 
C28 C29 C30 113.4(2) . . ? 
C28 C29 H291 111.9(15) . . ? 
C30 C29 H291 107.2(15) . . ? 
C28 C29 H292 111.5(13) . . ? 
C30 C29 H292 110.6(13) . . ? 
H291 C29 H292 101.5(19) . . ? 
N2 C30 C29 113.2(2) . . ? 
N2 C30 H301 110.9(16) . . ? 
C29 C30 H301 109.1(16) . . ? 
N2 C30 H302 107.1(15) . . ? 
C29 C30 H302 109.4(15) . . ? 
H301 C30 H302 106.9(21) . . ? 
 
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 
 N1 C1 C2 C3 63.6(3) . . . . ? 
 C1 C2 C3 C4 -177.1(2) . . . . ? 
 C2 C3 C4 C5 175.9(2) . . . . ? 
 C3 C4 C5 C6 65.0(3) . . . . ? 
 C4 C5 C6 C7 174.2(2) . . . . ? 
 C5 C6 C7 C8 179.9(3) . . . . ? 
 C6 C7 C8 C9 177.7(2) . . . . ? 
 C7 C8 C9 C10 61.9(3) . . . . ? 
 C8 C9 C10 N2 49.4(3) . . . . ? 
 N1 C11 C12 C13 52.1(4) . . . . ? 
 C11 C12 C13 C14 -176.9(3) . . . . ? 
 C12 C13 C14 C15 -178.9(3) . . . . ? 
 C13 C14 C15 C16 -178.3(2) . . . . ? 
 C14 C15 C16 C17 -171.9(2) . . . . ? 
 C15 C16 C17 C18 -61.2(3) . . . . ? 
 C16 C17 C18 C19 178.3(2) . . . . ? 
 C17 C18 C19 C20 179.3(2) . . . . ? 
 C18 C19 C20 N2 54.4(3) . . . . ? 
 N1 C21 C22 C23 63.1(3) . . . . ? 
 C21 C22 C23 C24 -83.3(3) . . . . ? 
 C22 C23 C24 C25 170.1(2) . . . . ? 
 C23 C24 C25 C26 -165.7(2) . . . . ? 
 C24 C25 C26 C27 -175.2(2) . . . . ? 
 C25 C26 C27 C28 -172.2(2) . . . . ? 
 C26 C27 C28 C29 -176.1(2) . . . . ? 
 C27 C28 C29 C30 -172.8(2) . . . . ? 
 C28 C29 C30 N2 64.4(3) . . . . ? 
 
_refine_diff_density_max    0.17 
_refine_diff_density_min   -0.18 
_refine_diff_density_rms    0.05