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

 
data_c83c2 

_publ_contact_author_name         'Bao-Tsan Ko'
_publ_contact_author_address
; Department of Chemistry
  National Chung Hsing University
  Taichung 402
  Taiwan R.O.C.
;
_publ_contact_author_email         btko@dragon.nchu.edu.tw
_publ_contact_author_fax          '886 4 2286 2547'
_publ_contact_author_phone        '886 4 2284 0411'


loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
 'Bao-Tsan Ko'  .
; Department of Chemistry
  National Chung Hsing University
  Taichung 402
  Taiwan
;

_journal_name_full               'Chemical Communications'

 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C26 H28 N4 O' 
_chemical_formula_sum 
 'C26 H28 N4 O' 
_chemical_formula_weight          412.52 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 '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'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    'C 2/c' 
_symmetry_space_group_name_Hall   '-C 2yc' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    30.8673(7) 
_cell_length_b                    14.8514(3) 
_cell_length_c                    10.3727(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  94.543(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      4740.14(17) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     153(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.32 
_exptl_crystal_size_mid           0.27 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.156 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1760 
_exptl_absorpt_coefficient_mu     0.566 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8397 
_exptl_absorpt_correction_T_max   0.9352 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       153(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Xcalibur, Sapphire3, Gemini' 
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             21755 
_diffrn_reflns_av_R_equivalents   0.0333 
_diffrn_reflns_av_sigmaI/netI     0.0295 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        37 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          2.87 
_diffrn_reflns_theta_max          70.33 
_reflns_number_total              4475 
_reflns_number_gt                 3526 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Xcalibur, Sapphire3, Gemini' 
_computing_cell_refinement        'Xcalibur, Sapphire3, Gemini' 
_computing_data_reduction         'Xcalibur, Sapphire3, Gemini' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Xcalibur, Sapphire3, Gemini' 
_computing_publication_material   'Xcalibur, Sapphire3, Gemini' 
 
_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)+(0.0789P)²+7.0932P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00025(7) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          4475 
_refine_ls_number_parameters      291 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0747 
_refine_ls_R_factor_gt            0.0575 
_refine_ls_wR_factor_ref          0.1677 
_refine_ls_wR_factor_gt           0.1533 
_refine_ls_goodness_of_fit_ref    1.039 
_refine_ls_restrained_S_all       1.039 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
O O 0.56198(5) 0.39762(10) 0.25623(15) 0.0333(4) Uani 1 1 d . . . 
H1 H 0.5452(11) 0.443(2) 0.278(3) 0.071(10) Uiso 1 1 d . . . 
N1 N 0.60519(6) 0.26680(11) 0.13092(16) 0.0289(4) Uani 1 1 d . . . 
N2 N 0.62782(5) 0.26368(11) 0.24587(16) 0.0259(4) Uani 1 1 d . . . 
N3 N 0.64837(6) 0.18635(11) 0.27774(18) 0.0327(4) Uani 1 1 d . . . 
N4 N 0.53594(6) 0.54008(12) 0.36418(18) 0.0306(4) Uani 1 1 d . . . 
C1 C 0.59802(7) 0.40235(13) 0.33651(19) 0.0254(4) Uani 1 1 d . . . 
C2 C 0.63143(7) 0.33834(13) 0.33369(19) 0.0252(4) Uani 1 1 d . . . 
C3 C 0.66820(7) 0.34317(13) 0.41920(19) 0.0257(4) Uani 1 1 d . . . 
H3B H 0.6904 0.2994 0.4133 0.031 Uiso 1 1 calc R . . 
C4 C 0.67373(7) 0.41014(13) 0.51381(19) 0.0248(4) Uani 1 1 d . . . 
C5 C 0.64102(7) 0.47382(13) 0.51615(19) 0.0252(4) Uani 1 1 d . . . 
H5A H 0.6440 0.5207 0.5785 0.030 Uiso 1 1 calc R . . 
C6 C 0.60385(7) 0.47158(13) 0.43013(19) 0.0251(4) Uani 1 1 d . . . 
C7 C 0.61097(7) 0.18323(14) 0.0834(2) 0.0273(5) Uani 1 1 d . . . 
C8 C 0.59391(7) 0.14338(15) -0.0336(2) 0.0343(5) Uani 1 1 d . . . 
H8A H 0.5750 0.1756 -0.0939 0.041 Uiso 1 1 calc R . . 
C9 C 0.60571(8) 0.05683(16) -0.0562(2) 0.0394(6) Uani 1 1 d . . . 
H9A H 0.5949 0.0284 -0.1342 0.047 Uiso 1 1 calc R . . 
C10 C 0.63368(8) 0.00790(16) 0.0333(2) 0.0411(6) Uani 1 1 d . . . 
H10A H 0.6414 -0.0520 0.0126 0.049 Uiso 1 1 calc R . . 
C11 C 0.64979(8) 0.04393(15) 0.1480(2) 0.0389(6) Uani 1 1 d . . . 
H11A H 0.6681 0.0103 0.2082 0.047 Uiso 1 1 calc R . . 
C12 C 0.63791(7) 0.13422(14) 0.1733(2) 0.0296(5) Uani 1 1 d . . . 
C13 C 0.71462(7) 0.41053(13) 0.60847(19) 0.0265(5) Uani 1 1 d . . . 
C14 C 0.75459(7) 0.42414(16) 0.5304(2) 0.0345(5) Uani 1 1 d . . . 
H14A H 0.7529 0.4834 0.4887 0.052 Uiso 1 1 calc R . . 
H14B H 0.7551 0.3772 0.4642 0.052 Uiso 1 1 calc R . . 
H14C H 0.7811 0.4205 0.5887 0.052 Uiso 1 1 calc R . . 
C15 C 0.71406(7) 0.48911(14) 0.7042(2) 0.0321(5) Uani 1 1 d . . . 
H15A H 0.7136 0.5462 0.6567 0.048 Uiso 1 1 calc R . . 
H15B H 0.7401 0.4865 0.7646 0.048 Uiso 1 1 calc R . . 
H15C H 0.6881 0.4849 0.7524 0.048 Uiso 1 1 calc R . . 
C16 C 0.72107(7) 0.31876(14) 0.6782(2) 0.0274(5) Uani 1 1 d . . . 
H16A H 0.7206 0.2723 0.6097 0.033 Uiso 1 1 calc R . . 
H16B H 0.7509 0.3191 0.7207 0.033 Uiso 1 1 calc R . . 
C17 C 0.69112(7) 0.28437(15) 0.7800(2) 0.0343(5) Uani 1 1 d . . . 
C18 C 0.70270(10) 0.32793(17) 0.9131(2) 0.0490(7) Uani 1 1 d . . . 
H18A H 0.6868 0.2974 0.9786 0.073 Uiso 1 1 calc R . . 
H18B H 0.6947 0.3918 0.9096 0.073 Uiso 1 1 calc R . . 
H18C H 0.7340 0.3223 0.9358 0.073 Uiso 1 1 calc R . . 
C19 C 0.64281(9) 0.3007(2) 0.7438(3) 0.0553(8) Uani 1 1 d . . . 
H19A H 0.6340 0.2693 0.6628 0.083 Uiso 1 1 calc R . . 
H19B H 0.6376 0.3654 0.7327 0.083 Uiso 1 1 calc R . . 
H19C H 0.6258 0.2778 0.8128 0.083 Uiso 1 1 calc R . . 
C20 C 0.70018(9) 0.18369(16) 0.7971(3) 0.0475(6) Uani 1 1 d . . . 
H20A H 0.6907 0.1519 0.7170 0.071 Uiso 1 1 calc R . . 
H20B H 0.6843 0.1605 0.8681 0.071 Uiso 1 1 calc R . . 
H20C H 0.7314 0.1742 0.8171 0.071 Uiso 1 1 calc R . . 
C21 C 0.57080(7) 0.54114(13) 0.4389(2) 0.0272(5) Uani 1 1 d . . . 
H21A H 0.5753 0.5878 0.5011 0.033 Uiso 1 1 calc R . . 
C22 C 0.50403(7) 0.61168(15) 0.3737(2) 0.0347(5) Uani 1 1 d . . . 
H22A H 0.5130 0.6511 0.4480 0.042 Uiso 1 1 calc R . . 
H22B H 0.4755 0.5851 0.3888 0.042 Uiso 1 1 calc R . . 
C23 C 0.5000 0.6672(2) 0.2500 0.0376(8) Uani 1 2 d S . . 
H23A H 0.5251 0.7054 0.2486 0.045 Uiso 0.50 1 d PR . . 
H23B H 0.4749 0.7054 0.2514 0.045 Uiso 0.50 1 d PR . . 
C1S C 0.0000 0.6684(7) 0.2500 0.153(4) Uani 1 2 d S . . 
C2S C -0.0128(3) 0.6193(12) 0.1437(10) 0.267(8) Uani 1 1 d . . . 
C3S C -0.0403(4) 0.6593(10) 0.065(2) 0.329(13) Uani 1 1 d . . . 
C4S C -0.0410(3) 0.6433(7) -0.0427(15) 0.283(9) 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 
O C1 1.338(2) . ? 
O H1 0.89(3) . ? 
N1 N2 1.334(2) . ? 
N1 C7 1.352(3) . ? 
N2 N3 1.341(2) . ? 
N2 C2 1.434(2) . ? 
N3 C12 1.350(3) . ? 
N4 C21 1.275(3) . ? 
N4 C22 1.458(3) . ? 
C1 C2 1.405(3) . ? 
C1 C6 1.416(3) . ? 
C2 C3 1.386(3) . ? 
C3 C4 1.398(3) . ? 
C3 H3B 0.9500 . ? 
C4 C5 1.385(3) . ? 
C4 C13 1.536(3) . ? 
C5 C6 1.397(3) . ? 
C5 H5A 0.9500 . ? 
C6 C21 1.460(3) . ? 
C7 C12 1.403(3) . ? 
C7 C8 1.414(3) . ? 
C8 C9 1.361(3) . ? 
C8 H8A 0.9500 . ? 
C9 C10 1.417(4) . ? 
C9 H9A 0.9500 . ? 
C10 C11 1.362(3) . ? 
C10 H10A 0.9500 . ? 
C11 C12 1.420(3) . ? 
C11 H11A 0.9500 . ? 
C13 C15 1.533(3) . ? 
C13 C14 1.542(3) . ? 
C13 C16 1.548(3) . ? 
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 C17 1.544(3) . ? 
C16 H16A 0.9900 . ? 
C16 H16B 0.9900 . ? 
C17 C19 1.528(3) . ? 
C17 C20 1.529(3) . ? 
C17 C18 1.541(3) . ? 
C18 H18A 0.9800 . ? 
C18 H18B 0.9800 . ? 
C18 H18C 0.9800 . ? 
C19 H19A 0.9800 . ? 
C19 H19B 0.9800 . ? 
C19 H19C 0.9800 . ? 
C20 H20A 0.9800 . ? 
C20 H20B 0.9800 . ? 
C20 H20C 0.9800 . ? 
C21 H21A 0.9500 . ? 
C22 C23 1.522(3) . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
C23 C22 1.522(3) 2_655 ? 
C23 H23A 0.9601 . ? 
C23 H23B 0.9599 . ? 
C1S C2S 1.355(13) 2 ? 
C1S C2S 1.355(13) . ? 
C2S C3S 1.28(3) . ? 
C3S C4S 1.14(2) . ? 
 
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 O H1 106(2) . . ? 
N2 N1 C7 102.65(16) . . ? 
N1 N2 N3 117.02(16) . . ? 
N1 N2 C2 123.35(16) . . ? 
N3 N2 C2 119.63(16) . . ? 
N2 N3 C12 102.41(17) . . ? 
C21 N4 C22 119.47(18) . . ? 
O C1 C2 121.82(18) . . ? 
O C1 C6 121.30(18) . . ? 
C2 C1 C6 116.87(18) . . ? 
C3 C2 C1 121.14(18) . . ? 
C3 C2 N2 117.72(18) . . ? 
C1 C2 N2 121.09(17) . . ? 
C2 C3 C4 122.31(19) . . ? 
C2 C3 H3B 118.8 . . ? 
C4 C3 H3B 118.8 . . ? 
C5 C4 C3 116.70(18) . . ? 
C5 C4 C13 123.32(18) . . ? 
C3 C4 C13 119.99(18) . . ? 
C4 C5 C6 122.38(18) . . ? 
C4 C5 H5A 118.8 . . ? 
C6 C5 H5A 118.8 . . ? 
C5 C6 C1 120.58(18) . . ? 
C5 C6 C21 119.08(18) . . ? 
C1 C6 C21 120.33(18) . . ? 
N1 C7 C12 108.80(18) . . ? 
N1 C7 C8 130.2(2) . . ? 
C12 C7 C8 120.9(2) . . ? 
C9 C8 C7 117.2(2) . . ? 
C9 C8 H8A 121.4 . . ? 
C7 C8 H8A 121.4 . . ? 
C8 C9 C10 121.9(2) . . ? 
C8 C9 H9A 119.0 . . ? 
C10 C9 H9A 119.0 . . ? 
C11 C10 C9 122.1(2) . . ? 
C11 C10 H10A 118.9 . . ? 
C9 C10 H10A 118.9 . . ? 
C10 C11 C12 116.8(2) . . ? 
C10 C11 H11A 121.6 . . ? 
C12 C11 H11A 121.6 . . ? 
N3 C12 C7 109.11(18) . . ? 
N3 C12 C11 129.9(2) . . ? 
C7 C12 C11 121.0(2) . . ? 
C15 C13 C4 111.46(17) . . ? 
C15 C13 C14 106.90(17) . . ? 
C4 C13 C14 108.42(16) . . ? 
C15 C13 C16 112.04(17) . . ? 
C4 C13 C16 111.34(16) . . ? 
C14 C13 C16 106.39(17) . . ? 
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 . . ? 
C17 C16 C13 123.28(17) . . ? 
C17 C16 H16A 106.5 . . ? 
C13 C16 H16A 106.5 . . ? 
C17 C16 H16B 106.5 . . ? 
C13 C16 H16B 106.5 . . ? 
H16A C16 H16B 106.5 . . ? 
C19 C17 C20 110.5(2) . . ? 
C19 C17 C18 107.8(2) . . ? 
C20 C17 C18 106.24(19) . . ? 
C19 C17 C16 113.88(19) . . ? 
C20 C17 C16 106.78(19) . . ? 
C18 C17 C16 111.40(19) . . ? 
C17 C18 H18A 109.5 . . ? 
C17 C18 H18B 109.5 . . ? 
H18A C18 H18B 109.5 . . ? 
C17 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
C17 C19 H19A 109.5 . . ? 
C17 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C17 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C17 C20 H20A 109.5 . . ? 
C17 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
C17 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
N4 C21 C6 120.90(19) . . ? 
N4 C21 H21A 119.5 . . ? 
C6 C21 H21A 119.5 . . ? 
N4 C22 C23 110.41(18) . . ? 
N4 C22 H22A 109.6 . . ? 
C23 C22 H22A 109.6 . . ? 
N4 C22 H22B 109.6 . . ? 
C23 C22 H22B 109.6 . . ? 
H22A C22 H22B 108.1 . . ? 
C22 C23 C22 114.4(3) . 2_655 ? 
C22 C23 H23A 108.7 . . ? 
C22 C23 H23A 108.6 2_655 . ? 
C22 C23 H23B 108.6 . . ? 
C22 C23 H23B 108.7 2_655 . ? 
H23A C23 H23B 107.7 . . ? 
C2S C1S C2S 114.9(17) 2 . ? 
C1S C2S C3S 114.1(15) . . ? 
C4S C3S C2S 119.4(15) . . ? 
 
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 
C7 N1 N2 N3 0.8(2) . . . . ? 
C7 N1 N2 C2 179.93(18) . . . . ? 
N1 N2 N3 C12 -0.2(2) . . . . ? 
C2 N2 N3 C12 -179.33(17) . . . . ? 
O C1 C2 C3 -178.73(19) . . . . ? 
C6 C1 C2 C3 0.2(3) . . . . ? 
O C1 C2 N2 -1.4(3) . . . . ? 
C6 C1 C2 N2 177.53(18) . . . . ? 
N1 N2 C2 C3 -152.99(19) . . . . ? 
N3 N2 C2 C3 26.1(3) . . . . ? 
N1 N2 C2 C1 29.6(3) . . . . ? 
N3 N2 C2 C1 -151.34(19) . . . . ? 
C1 C2 C3 C4 1.3(3) . . . . ? 
N2 C2 C3 C4 -176.14(18) . . . . ? 
C2 C3 C4 C5 -1.8(3) . . . . ? 
C2 C3 C4 C13 178.27(18) . . . . ? 
C3 C4 C5 C6 0.8(3) . . . . ? 
C13 C4 C5 C6 -179.21(18) . . . . ? 
C4 C5 C6 C1 0.6(3) . . . . ? 
C4 C5 C6 C21 179.93(19) . . . . ? 
O C1 C6 C5 177.83(18) . . . . ? 
C2 C1 C6 C5 -1.1(3) . . . . ? 
O C1 C6 C21 -1.5(3) . . . . ? 
C2 C1 C6 C21 179.57(18) . . . . ? 
N2 N1 C7 C12 -1.1(2) . . . . ? 
N2 N1 C7 C8 177.6(2) . . . . ? 
N1 C7 C8 C9 179.7(2) . . . . ? 
C12 C7 C8 C9 -1.7(3) . . . . ? 
C7 C8 C9 C10 0.3(3) . . . . ? 
C8 C9 C10 C11 1.2(4) . . . . ? 
C9 C10 C11 C12 -1.2(4) . . . . ? 
N2 N3 C12 C7 -0.5(2) . . . . ? 
N2 N3 C12 C11 -179.9(2) . . . . ? 
N1 C7 C12 N3 1.1(2) . . . . ? 
C8 C7 C12 N3 -177.80(19) . . . . ? 
N1 C7 C12 C11 -179.5(2) . . . . ? 
C8 C7 C12 C11 1.7(3) . . . . ? 
C10 C11 C12 N3 179.2(2) . . . . ? 
C10 C11 C12 C7 -0.2(3) . . . . ? 
C5 C4 C13 C15 0.3(3) . . . . ? 
C3 C4 C13 C15 -179.74(18) . . . . ? 
C5 C4 C13 C14 -117.1(2) . . . . ? 
C3 C4 C13 C14 62.9(2) . . . . ? 
C5 C4 C13 C16 126.2(2) . . . . ? 
C3 C4 C13 C16 -53.8(2) . . . . ? 
C15 C13 C16 C17 55.9(3) . . . . ? 
C4 C13 C16 C17 -69.7(2) . . . . ? 
C14 C13 C16 C17 172.33(19) . . . . ? 
C13 C16 C17 C19 42.5(3) . . . . ? 
C13 C16 C17 C20 164.72(19) . . . . ? 
C13 C16 C17 C18 -79.7(2) . . . . ? 
C22 N4 C21 C6 -178.69(19) . . . . ? 
C5 C6 C21 N4 -178.26(19) . . . . ? 
C1 C6 C21 N4 1.1(3) . . . . ? 
C21 N4 C22 C23 114.8(2) . . . . ? 
N4 C22 C23 C22 46.69(13) . . . 2_655 ? 
C2S C1S C2S C3S 152.9(16) 2 . . . ? 
C1S C2S C3S C4S 150.2(11) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.988 
_diffrn_reflns_theta_full              69.00 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.552 
_refine_diff_density_min   -0.307 
_refine_diff_density_rms    0.050 
