# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2002


data_tripyrid 

_database_code_CSD	174750


_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'


loop_
_publ_author_name
_publ_author_address
'Gawronski, Jacek'
;
Department of Chemistry
Adam Mickiewicz University
Grunwaldzka 6
60-780 Poznan
Poland
;
'Gawronska, Krystyna'
;
Department of Chemistry
Adam Mickiewicz University
Grunwaldzka 6
60-780 Poznan
Poland
;

'Grajewski, Jakub'
;
Department of Chemistry
Adam Mickiewicz University
Grunwaldzka 6
60-780 Poznan
Poland
;
'Kacprzak, Karol'
;
Department of Chemistry
Adam Mickiewicz University
Grunwaldzka 6
60-780 Poznan
Poland
;
'Rychlewska, Urszula'
;
Department of Chemistry
Adam Mickiewicz University
Grunwaldzka 6
60-780 Poznan
Poland
;

_publ_contact_author_name     	'Prof Jacek Gawronski'  
_publ_contact_author_address 
;
Chemistry
A. Mickiewicz University
Grunwaldzka 6
Poznań
60780
POLAND
;

_publ_contact_author_phone        '48 61 8291268'
_publ_contact_author_fax          '48 61 8658008'
_publ_contact_author_email        GAWRONSK@AMU.EDU.PL


_publ_section_title
;
Folding of Aromatic Oligoimides of trans-1,2-Diaminocyclohexane
;


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
trans-(2R,2'R)-bis-(2-phthalimidecyclohexyl)pyromellitdiimide
; 
_chemical_name_common             ? 
_chemical_melting_point           '155/340-343C' 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C48 H40 N6 O8' 
_chemical_formula_weight          828.86 

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   0.0000 
'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   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    C2 

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

_cell_length_a                    18.283(4) 
_cell_length_b                    11.023(2) 
_cell_length_c                    11.901(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  121.77(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2039.1(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     2431 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        prism
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.30 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.350 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              868 
_exptl_absorpt_coefficient_mu     0.094 
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   0.9635 
_exptl_absorpt_correction_T_max   0.9725 
_exptl_absorpt_process_details    ? 

_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   'Kuma KM4CCD \k-geometry diffractometer'
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5409 
_diffrn_reflns_av_R_equivalents   0.0523 
_diffrn_reflns_av_sigmaI/netI     0.0724 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        21 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          4.21 
_diffrn_reflns_theta_max          25.03 
_reflns_number_total              1884 
_reflns_number_gt                 1306 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        
;
Kuma KM4CCD software (Kuma Diffraction, 1999)
;
_computing_cell_refinement        'Kuma KM4CCD software'
_computing_data_reduction         'Kuma KM4CCD software'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Simens Analytical X-Ray Instruments (1989)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0510P)^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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    
;
0(10) 
The absolute structure of the crystals was assumed from the known absolute 
configuration of the reagents used in the synthesis.
;
_refine_ls_number_reflns          1884 
_refine_ls_number_parameters      281 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0716 
_refine_ls_R_factor_gt            0.0452 
_refine_ls_wR_factor_ref          0.0969 
_refine_ls_wR_factor_gt           0.0900 
_refine_ls_goodness_of_fit_ref    0.928 
_refine_ls_restrained_S_all       0.928 
_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 
C1 C 0.1603(3) 0.2351(4) 0.5689(4) 0.0296(10) Uani 1 1 d . . . 
C2 C 0.0724(3) 0.2751(4) 0.5312(4) 0.0269(10) Uani 1 1 d . . . 
C3 C 0.0000 0.2084(5) 0.5000 0.0343(16) Uani 1 2 d S . . 
H3 H 0.0000 0.1213 0.5000 0.041 Uiso 1 2 d SR . . 
C4 C 0.0000 0.4695(5) 0.5000 0.0290(14) Uani 1 2 d S . . 
H4 H 0.0000 0.5566 0.5000 0.035 Uiso 1 2 d SR . . 
C5 C 0.0719(3) 0.4012(4) 0.5318(4) 0.0288(10) Uani 1 1 d . . . 
C6 C 0.1598(3) 0.4442(4) 0.5733(4) 0.0282(10) Uani 1 1 d . . . 
C11 C 0.3004(2) 0.3476(4) 0.6356(4) 0.0254(9) Uani 1 1 d . . . 
H11 H 0.3192 0.4292 0.6648 0.030 Uiso 1 1 d R . . 
C12 C 0.3574(2) 0.2641(4) 0.7522(4) 0.0262(10) Uani 1 1 d . . . 
H12 H 0.3415 0.1820 0.7222 0.031 Uiso 1 1 d R . . 
C13 C 0.4519(2) 0.2801(4) 0.7951(4) 0.0336(10) Uani 1 1 d . . . 
H13A H 0.4880 0.2269 0.8674 0.040 Uiso 1 1 d R . . 
H13B H 0.4692 0.3622 0.8239 0.040 Uiso 1 1 d R . . 
C14 C 0.4633(3) 0.2539(4) 0.6796(4) 0.0332(10) Uani 1 1 d . . . 
H14A H 0.4475 0.1710 0.6529 0.040 Uiso 1 1 d R . . 
H14B H 0.5223 0.2643 0.7057 0.040 Uiso 1 1 d R . . 
C15 C 0.4062(2) 0.3360(5) 0.5624(4) 0.0328(9) Uani 1 1 d . . . 
H15A H 0.4126 0.3167 0.4894 0.039 Uiso 1 1 d R . . 
H15B H 0.4242 0.4185 0.5877 0.039 Uiso 1 1 d R . . 
C16 C 0.3117(2) 0.3234(4) 0.5193(4) 0.0304(10) Uani 1 1 d . . . 
H16A H 0.2775 0.3798 0.4494 0.036 Uiso 1 1 d R . . 
H16B H 0.2921 0.2429 0.4863 0.036 Uiso 1 1 d R . . 
C21 C 0.3297(3) 0.1872(4) 0.9255(4) 0.0299(10) Uani 1 1 d . . . 
C22 C 0.3183(3) 0.2427(4) 1.0288(4) 0.0295(10) Uani 1 1 d . . . 
C23 C 0.2982(3) 0.1908(4) 1.1140(4) 0.0374(11) Uani 1 1 d . . . 
H23 H 0.2893 0.1050 1.1147 0.045 Uiso 1 1 d R . . 
C24 C 0.2929(3) 0.2670(4) 1.2028(4) 0.0379(11) Uani 1 1 d . . . 
H24 H 0.2788 0.2336 1.2637 0.045 Uiso 1 1 d R . . 
C25 C 0.3092(3) 0.3901(5) 1.2068(4) 0.0377(11) Uani 1 1 d . . . 
H25 H 0.3049 0.4390 1.2699 0.045 Uiso 1 1 d R . . 
C26 C 0.3291(3) 0.4428(4) 1.1195(4) 0.0340(11) Uani 1 1 d . . . 
H26 H 0.3402 0.5282 1.1225 0.041 Uiso 1 1 d R . . 
C27 C 0.3322(2) 0.3661(4) 1.0302(4) 0.0292(10) Uani 1 1 d . . . 
C28 C 0.3495(3) 0.3944(4) 0.9229(4) 0.0313(10) Uani 1 1 d . . . 
N1 N 0.20948(18) 0.3401(3) 0.5953(3) 0.0268(7) Uani 1 1 d . . . 
N2 N 0.3441(2) 0.2827(3) 0.8621(3) 0.0277(8) Uani 1 1 d . . . 
O1 O 0.18531(19) 0.1323(3) 0.5743(3) 0.0402(8) Uani 1 1 d . . . 
O2 O 0.18572(19) 0.5471(3) 0.5883(3) 0.0405(8) Uani 1 1 d . . . 
O3 O 0.3293(2) 0.0813(3) 0.8981(3) 0.0414(8) Uani 1 1 d . . . 
O4 O 0.3653(2) 0.4913(3) 0.8933(3) 0.0425(8) Uani 1 1 d . . . 
C31 C 0.0753(3) 0.3440(6) 0.8520(5) 0.0644(15) Uani 1 1 d . . . 
H31 H 0.1286 0.3823 0.8752 0.077 Uiso 1 1 d R . . 
C32 C 0.0101(5) 0.4157(5) 0.8374(6) 0.078(2) Uani 1 1 d . . . 
H32 H 0.0165 0.5023 0.8453 0.094 Uiso 1 1 d R . . 
C33 C -0.0652(4) 0.3617(6) 0.8122(5) 0.0717(18) Uani 1 1 d . . . 
H33 H -0.1120 0.4084 0.8042 0.086 Uiso 1 1 d R . . 
C34 C -0.0698(4) 0.2383(6) 0.7993(6) 0.0708(17) Uani 1 1 d . . . 
H34 H -0.1205 0.1961 0.7826 0.085 Uiso 1 1 d R . . 
C35 C -0.0028(4) 0.1768(6) 0.8109(7) 0.0813(19) Uani 1 1 d . . . 
H35 H -0.0077 0.0902 0.8013 0.098 Uiso 1 1 d R . . 
N3 N 0.0702(3) 0.2265(4) 0.8343(5) 0.0682(13) Uani 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 
C1 0.033(3) 0.025(2) 0.030(3) -0.003(2) 0.016(2) -0.002(2) 
C2 0.025(2) 0.028(3) 0.026(2) 0.0003(19) 0.012(2) 0.001(2) 
C3 0.035(4) 0.030(4) 0.039(4) 0.000 0.020(3) 0.000 
C4 0.029(4) 0.026(4) 0.031(4) 0.000 0.015(3) 0.000 
C5 0.028(3) 0.030(3) 0.029(2) 0.001(2) 0.015(2) -0.001(2) 
C6 0.033(3) 0.030(3) 0.025(3) 0.001(2) 0.017(2) 0.000(2) 
C11 0.022(2) 0.028(2) 0.028(2) -0.0037(19) 0.0144(17) -0.002(2) 
C12 0.025(2) 0.031(3) 0.024(2) -0.0025(18) 0.0137(19) -0.0015(19) 
C13 0.027(2) 0.044(3) 0.029(2) -0.003(2) 0.0134(19) 0.001(2) 
C14 0.023(2) 0.047(3) 0.030(2) -0.006(2) 0.014(2) 0.003(2) 
C15 0.028(2) 0.047(2) 0.027(2) 0.000(2) 0.0174(18) 0.000(2) 
C16 0.031(2) 0.035(3) 0.027(2) 0.000(2) 0.0167(18) 0.001(2) 
C21 0.030(2) 0.027(3) 0.030(3) 0.002(2) 0.014(2) -0.004(2) 
C22 0.023(2) 0.037(3) 0.028(2) 0.000(2) 0.0127(19) -0.002(2) 
C23 0.033(3) 0.043(3) 0.034(3) 0.002(2) 0.016(2) -0.003(2) 
C24 0.035(3) 0.049(3) 0.033(2) -0.002(2) 0.021(2) 0.001(2) 
C25 0.042(3) 0.047(3) 0.031(3) 0.002(2) 0.023(2) 0.009(2) 
C26 0.041(3) 0.032(3) 0.028(3) 0.003(2) 0.018(2) 0.008(2) 
C27 0.023(2) 0.038(3) 0.026(2) 0.002(2) 0.0125(19) 0.001(2) 
C28 0.031(2) 0.034(3) 0.026(2) -0.001(2) 0.013(2) 0.002(2) 
N1 0.0286(18) 0.0221(17) 0.0326(19) -0.0019(17) 0.0181(15) -0.0011(18) 
N2 0.031(2) 0.025(2) 0.0293(19) -0.0020(16) 0.0173(16) -0.0030(16) 
O1 0.0306(18) 0.0243(18) 0.060(2) -0.0036(15) 0.0199(17) 0.0002(15) 
O2 0.0375(19) 0.0250(18) 0.062(2) 0.0012(15) 0.0284(18) -0.0031(15) 
O3 0.053(2) 0.031(2) 0.046(2) -0.0033(16) 0.0300(18) -0.0069(16) 
O4 0.064(2) 0.0315(18) 0.039(2) -0.0003(15) 0.0322(18) -0.0057(17) 
C31 0.055(3) 0.056(4) 0.074(4) -0.005(3) 0.028(3) -0.011(4) 
C32 0.080(5) 0.044(4) 0.077(5) -0.015(3) 0.017(4) -0.009(4) 
C33 0.067(4) 0.081(6) 0.065(4) 0.002(4) 0.034(3) 0.024(4) 
C34 0.060(4) 0.065(4) 0.094(5) 0.024(3) 0.044(4) 0.001(3) 
C35 0.069(5) 0.045(4) 0.123(6) 0.013(4) 0.046(4) 0.000(3) 
N3 0.071(4) 0.054(3) 0.075(3) -0.001(3) 0.036(3) 0.006(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 
C1 O1 1.211(5) . ? 
C1 N1 1.396(5) . ? 
C1 C2 1.490(6) . ? 
C2 C3 1.383(5) . ? 
C2 C5 1.391(5) . ? 
C3 C2 1.383(5) 2_556 ? 
C4 C5 1.383(5) 2_556 ? 
C4 C5 1.383(5) . ? 
C5 C6 1.489(6) . ? 
C6 O2 1.206(5) . ? 
C6 N1 1.400(5) . ? 
C11 N1 1.470(4) . ? 
C11 C16 1.527(5) . ? 
C11 C12 1.528(5) . ? 
C12 N2 1.466(5) . ? 
C12 C13 1.532(5) . ? 
C13 C14 1.521(5) . ? 
C14 C15 1.524(6) . ? 
C15 C16 1.528(5) . ? 
C21 O3 1.211(5) . ? 
C21 N2 1.400(5) . ? 
C21 C22 1.482(6) . ? 
C22 C23 1.373(6) . ? 
C22 C27 1.382(6) . ? 
C23 C24 1.393(6) . ? 
C24 C25 1.384(6) . ? 
C25 C26 1.396(6) . ? 
C26 C27 1.383(6) . ? 
C27 C28 1.501(6) . ? 
C28 O4 1.207(5) . ? 
C28 N2 1.404(5) . ? 
C31 N3 1.307(7) . ? 
C31 C32 1.363(8) . ? 
C32 C33 1.380(8) . ? 
C33 C34 1.366(8) . ? 
C34 C35 1.342(8) . ? 
C35 N3 1.329(7) . ? 

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 
O1 C1 N1 125.7(4) . . ? 
O1 C1 C2 127.6(4) . . ? 
N1 C1 C2 106.7(3) . . ? 
C3 C2 C5 121.6(4) . . ? 
C3 C2 C1 130.7(4) . . ? 
C5 C2 C1 107.7(4) . . ? 
C2 C3 C2 115.8(5) . 2_556 ? 
C5 C4 C5 114.1(6) 2_556 . ? 
C4 C5 C2 123.4(4) . . ? 
C4 C5 C6 128.5(4) . . ? 
C2 C5 C6 108.1(4) . . ? 
O2 C6 N1 125.3(4) . . ? 
O2 C6 C5 128.3(4) . . ? 
N1 C6 C5 106.4(3) . . ? 
N1 C11 C16 111.3(3) . . ? 
N1 C11 C12 112.1(3) . . ? 
C16 C11 C12 111.4(3) . . ? 
N2 C12 C11 111.8(3) . . ? 
N2 C12 C13 112.0(3) . . ? 
C11 C12 C13 110.1(3) . . ? 
C14 C13 C12 110.1(3) . . ? 
C13 C14 C15 111.1(3) . . ? 
C14 C15 C16 111.2(3) . . ? 
C11 C16 C15 110.4(3) . . ? 
O3 C21 N2 123.8(4) . . ? 
O3 C21 C22 129.7(4) . . ? 
N2 C21 C22 106.5(4) . . ? 
C23 C22 C27 121.3(4) . . ? 
C23 C22 C21 130.5(4) . . ? 
C27 C22 C21 108.2(3) . . ? 
C22 C23 C24 117.5(4) . . ? 
C25 C24 C23 121.2(4) . . ? 
C24 C25 C26 121.2(4) . . ? 
C27 C26 C25 116.7(4) . . ? 
C22 C27 C26 122.0(4) . . ? 
C22 C27 C28 108.3(4) . . ? 
C26 C27 C28 129.7(4) . . ? 
O4 C28 N2 126.0(4) . . ? 
O4 C28 C27 128.5(4) . . ? 
N2 C28 C27 105.5(4) . . ? 
C1 N1 C6 111.1(3) . . ? 
C1 N1 C11 127.1(3) . . ? 
C6 N1 C11 121.7(3) . . ? 
C21 N2 C28 111.3(3) . . ? 
C21 N2 C12 122.9(3) . . ? 
C28 N2 C12 125.7(3) . . ? 
N3 C31 C32 124.9(5) . . ? 
C31 C32 C33 118.8(5) . . ? 
C34 C33 C32 116.7(6) . . ? 
C35 C34 C33 119.5(6) . . ? 
N3 C35 C34 125.1(6) . . ? 
C31 N3 C35 114.8(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 
O1 C1 C2 C3 3.5(7) . . . . ? 
N1 C1 C2 C3 -177.5(3) . . . . ? 
O1 C1 C2 C5 -176.9(4) . . . . ? 
N1 C1 C2 C5 2.2(4) . . . . ? 
C5 C2 C3 C2 0.5(3) . . . 2_556 ? 
C1 C2 C3 C2 -179.9(5) . . . 2_556 ? 
C5 C4 C5 C2 0.5(3) 2_556 . . . ? 
C5 C4 C5 C6 -178.6(5) 2_556 . . . ? 
C3 C2 C5 C4 -1.0(6) . . . . ? 
C1 C2 C5 C4 179.3(3) . . . . ? 
C3 C2 C5 C6 178.2(3) . . . . ? 
C1 C2 C5 C6 -1.5(5) . . . . ? 
C4 C5 C6 O2 0.6(7) . . . . ? 
C2 C5 C6 O2 -178.5(4) . . . . ? 
C4 C5 C6 N1 179.4(3) . . . . ? 
C2 C5 C6 N1 0.3(5) . . . . ? 
N1 C11 C12 N2 -51.9(4) . . . . ? 
C16 C11 C12 N2 -177.3(3) . . . . ? 
N1 C11 C12 C13 -177.1(3) . . . . ? 
C16 C11 C12 C13 57.5(4) . . . . ? 
N2 C12 C13 C14 177.2(3) . . . . ? 
C11 C12 C13 C14 -57.7(4) . . . . ? 
C12 C13 C14 C15 57.6(4) . . . . ? 
C13 C14 C15 C16 -56.7(5) . . . . ? 
N1 C11 C16 C15 178.0(4) . . . . ? 
C12 C11 C16 C15 -56.1(4) . . . . ? 
C14 C15 C16 C11 55.3(5) . . . . ? 
O3 C21 C22 C23 -5.4(8) . . . . ? 
N2 C21 C22 C23 176.1(4) . . . . ? 
O3 C21 C22 C27 174.2(4) . . . . ? 
N2 C21 C22 C27 -4.2(5) . . . . ? 
C27 C22 C23 C24 -0.4(6) . . . . ? 
C21 C22 C23 C24 179.2(4) . . . . ? 
C22 C23 C24 C25 -1.5(7) . . . . ? 
C23 C24 C25 C26 1.9(7) . . . . ? 
C24 C25 C26 C27 -0.5(7) . . . . ? 
C23 C22 C27 C26 1.9(7) . . . . ? 
C21 C22 C27 C26 -177.8(4) . . . . ? 
C23 C22 C27 C28 -178.0(4) . . . . ? 
C21 C22 C27 C28 2.3(5) . . . . ? 
C25 C26 C27 C22 -1.4(6) . . . . ? 
C25 C26 C27 C28 178.4(4) . . . . ? 
C22 C27 C28 O4 -179.3(5) . . . . ? 
C26 C27 C28 O4 0.8(7) . . . . ? 
C22 C27 C28 N2 0.4(5) . . . . ? 
C26 C27 C28 N2 -179.5(4) . . . . ? 
O1 C1 N1 C6 177.0(4) . . . . ? 
C2 C1 N1 C6 -2.1(4) . . . . ? 
O1 C1 N1 C11 -0.5(6) . . . . ? 
C2 C1 N1 C11 -179.6(3) . . . . ? 
O2 C6 N1 C1 -180.0(4) . . . . ? 
C5 C6 N1 C1 1.2(4) . . . . ? 
O2 C6 N1 C11 -2.3(6) . . . . ? 
C5 C6 N1 C11 178.9(3) . . . . ? 
C16 C11 N1 C1 75.1(5) . . . . ? 
C12 C11 N1 C1 -50.3(5) . . . . ? 
C16 C11 N1 C6 -102.2(4) . . . . ? 
C12 C11 N1 C6 132.3(4) . . . . ? 
O3 C21 N2 C28 -173.9(4) . . . . ? 
C22 C21 N2 C28 4.6(4) . . . . ? 
O3 C21 N2 C12 2.2(6) . . . . ? 
C22 C21 N2 C12 -179.3(3) . . . . ? 
O4 C28 N2 C21 176.5(4) . . . . ? 
C27 C28 N2 C21 -3.2(4) . . . . ? 
O4 C28 N2 C12 0.6(7) . . . . ? 
C27 C28 N2 C12 -179.1(3) . . . . ? 
C11 C12 N2 C21 130.8(4) . . . . ? 
C13 C12 N2 C21 -105.1(4) . . . . ? 
C11 C12 N2 C28 -53.7(5) . . . . ? 
C13 C12 N2 C28 70.4(5) . . . . ? 
N3 C31 C32 C33 5.4(10) . . . . ? 
C31 C32 C33 C34 -2.1(9) . . . . ? 
C32 C33 C34 C35 -0.2(9) . . . . ? 
C33 C34 C35 N3 -0.3(11) . . . . ? 
C32 C31 N3 C35 -5.6(9) . . . . ? 
C34 C35 N3 C31 3.0(10) . . . . ? 

_diffrn_measured_fraction_theta_max    0.987 
_diffrn_reflns_theta_full              25.03 
_diffrn_measured_fraction_theta_full   0.987 
_refine_diff_density_max    0.191 
_refine_diff_density_min   -0.166 
_refine_diff_density_rms    0.043