# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1589
 
data_s92 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C27 H20 N2 O2' 
_chemical_formula_weight          404.45 
_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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
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                    20.349(2) 
_cell_length_b                    10.095(2) 
_cell_length_c                    21.338(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  99.06(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      4328.6(10) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.241 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1696 
_exptl_absorpt_coefficient_mu     0.079 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10824 
_diffrn_reflns_av_R_equivalents   0.0704 
_diffrn_reflns_av_sigmaI/netI     0.2364 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        25 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -29 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.26 
_diffrn_reflns_theta_max          29.92 
_reflns_number_total              5500 
_reflns_number_observed           1710 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-92 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 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_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.013(1) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          5500 
_refine_ls_number_parameters      282 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1359 
_refine_ls_R_factor_obs           0.0640 
_refine_ls_wR_factor_all          0.2435 
_refine_ls_wR_factor_obs          0.1743 
_refine_ls_goodness_of_fit_all    0.573 
_refine_ls_goodness_of_fit_obs    0.730 
_refine_ls_restrained_S_all       0.573 
_refine_ls_restrained_S_obs       0.730 
_refine_ls_shift/esd_max          0.002 
_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 
O1 O 0.22993(9) 0.4583(2) 0.01372(9) 0.0517(5) Uani 1 d . . 
O2 O 0.12319(11) 0.5046(2) 0.01559(11) 0.0741(7) Uani 1 d . . 
N1 N 0.34246(14) 0.2582(3) 0.09389(14) 0.0704(8) Uani 1 d . . 
N2 N 0.4235(2) 0.3330(4) -0.0712(2) 0.126(2) Uani 1 d . . 
C1 C 0.33076(14) 0.3920(3) -0.00952(14) 0.0499(7) Uani 1 d . . 
C2 C 0.27475(12) 0.4685(2) -0.02721(12) 0.0423(6) Uani 1 d . . 
C3 C 0.24620(12) 0.5419(2) -0.08308(12) 0.0397(6) Uani 1 d . . 
C4 C 0.17762(12) 0.5714(2) -0.07464(12) 0.0409(6) Uani 1 d . . 
C5 C 0.16784(14) 0.5106(3) -0.01451(14) 0.0499(7) Uani 1 d . . 
C6 C 0.33620(14) 0.3190(3) 0.0481(2) 0.0521(7) Uani 1 d . . 
C7 C 0.3816(2) 0.3653(3) -0.0459(2) 0.0712(10) Uani 1 d . . 
C8 C 0.27563(12) 0.5645(2) -0.13697(12) 0.0418(6) Uani 1 d . . 
C9 C 0.34730(13) 0.5957(3) -0.13072(14) 0.0519(7) Uani 1 d . . 
C10 C 0.3765(2) 0.6778(3) -0.0816(2) 0.0629(8) Uani 1 d . . 
H10 H 0.3514(2) 0.7086(3) -0.0519(2) 0.117(4) Uiso 1 calc R . 
C11 C 0.4427(2) 0.7135(4) -0.0770(2) 0.0894(12) Uani 1 d . . 
H11 H 0.4620(2) 0.7669(4) -0.0436(2) 0.117(4) Uiso 1 calc R . 
C12 C 0.4793(2) 0.6721(5) -0.1201(3) 0.104(2) Uani 1 d . . 
H12 H 0.5237(2) 0.6976(5) -0.1164(3) 0.117(4) Uiso 1 calc R . 
C13 C 0.4526(2) 0.5933(5) -0.1691(2) 0.103(2) Uani 1 d . . 
H13 H 0.4787(2) 0.5654(5) -0.1987(2) 0.117(4) Uiso 1 calc R . 
C14 C 0.3854(2) 0.5536(4) -0.1752(2) 0.0803(11) Uani 1 d . . 
H14 H 0.3669(2) 0.4997(4) -0.2087(2) 0.117(4) Uiso 1 calc R . 
C15 C 0.23614(13) 0.5604(3) -0.20116(13) 0.0448(6) Uani 1 d . . 
C16 C 0.2518(2) 0.6390(3) -0.25009(14) 0.0614(8) Uani 1 d . . 
H16 H 0.2869(2) 0.6987(3) -0.24196(14) 0.117(4) Uiso 1 calc R . 
C17 C 0.2163(2) 0.6303(4) -0.3104(2) 0.0779(11) Uani 1 d . . 
H17 H 0.2273(2) 0.6847(4) -0.3424(2) 0.117(4) Uiso 1 calc R . 
C18 C 0.1647(2) 0.5417(4) -0.3236(2) 0.0770(10) Uani 1 d . . 
H18 H 0.1409(2) 0.5353(4) -0.3645(2) 0.117(4) Uiso 1 calc R . 
C19 C 0.1485(2) 0.4626(3) -0.2759(2) 0.0665(9) Uani 1 d . . 
H19 H 0.1136(2) 0.4027(3) -0.2847(2) 0.117(4) Uiso 1 calc R . 
C20 C 0.18345(14) 0.4708(3) -0.21515(14) 0.0512(7) Uani 1 d . . 
H20 H 0.17193(14) 0.4165(3) -0.18338(14) 0.117(4) Uiso 1 calc R . 
C21 C 0.13477(14) 0.6639(3) -0.10382(13) 0.0468(6) Uani 1 d . . 
C22 C 0.06342(15) 0.6668(3) -0.0973(2) 0.0627(9) Uani 1 d . . 
H22 H 0.04886(15) 0.7452(3) -0.0761(2) 0.117(4) Uiso 1 calc R . 
C23 C 0.1583(2) 0.7699(3) -0.1424(2) 0.0720(11) Uani 1 d . . 
H23 H 0.2070(2) 0.7738(3) -0.1376(2) 0.117(4) Uiso 1 calc R . 
C24 C 0.1273(2) 0.9034(4) -0.1481(2) 0.0940(14) Uani 1 d . . 
H24A H 0.1564(2) 0.9800(4) -0.1450(2) 0.117(4) Uiso 1 calc R . 
H24B H 0.0859(2) 0.9159(4) -0.1317(2) 0.117(4) Uiso 1 calc R . 
C25 C 0.1271(3) 0.8114(5) -0.2039(3) 0.133(2) Uani 1 d . . 
H25A H 0.0853(3) 0.7698(5) -0.2215(3) 0.117(4) Uiso 1 calc R . 
H25B H 0.1556(3) 0.8337(5) -0.2347(3) 0.117(4) Uiso 1 calc R . 
C26 C 0.0236(2) 0.5441(4) -0.0925(2) 0.0862(12) Uani 1 d . . 
H26A H 0.0469(2) 0.4600(4) -0.0902(2) 0.117(4) Uiso 1 calc R . 
H26B H -0.0124(2) 0.5486(4) -0.0677(2) 0.117(4) Uiso 1 calc R . 
C27 C 0.0150(2) 0.6160(5) -0.1536(2) 0.0985(14) Uani 1 d . . 
H27A H -0.0261(2) 0.6649(5) -0.1659(2) 0.117(4) Uiso 1 calc R . 
H27B H 0.0333(2) 0.5762(5) -0.1885(2) 0.117(4) Uiso 1 calc R . 
 
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 
O1 0.0472(11) 0.0712(13) 0.0377(11) 0.0103(9) 0.0104(8) 0.0131(9) 
O2 0.0589(14) 0.113(2) 0.0569(14) 0.0262(13) 0.0300(11) 0.0259(12) 
N1 0.070(2) 0.070(2) 0.069(2) 0.0193(14) 0.0051(15) 0.0082(13) 
N2 0.111(3) 0.129(3) 0.157(4) 0.041(3) 0.080(3) 0.066(2) 
C1 0.0468(15) 0.055(2) 0.047(2) 0.0031(12) 0.0050(12) 0.0069(12) 
C2 0.0376(13) 0.054(2) 0.0363(14) -0.0029(10) 0.0081(10) 0.0023(10) 
C3 0.0420(13) 0.0443(14) 0.0335(13) -0.0022(10) 0.0083(10) 0.0027(10) 
C4 0.0404(13) 0.0473(14) 0.0365(13) 0.0002(10) 0.0109(10) 0.0045(10) 
C5 0.0450(15) 0.064(2) 0.043(2) 0.0074(12) 0.0135(12) 0.0125(12) 
C6 0.0445(15) 0.054(2) 0.055(2) 0.0031(13) 0.0012(13) 0.0071(12) 
C7 0.063(2) 0.075(2) 0.080(3) 0.018(2) 0.026(2) 0.028(2) 
C8 0.0413(14) 0.0469(14) 0.0383(14) 0.0001(10) 0.0099(11) 0.0028(10) 
C9 0.0421(14) 0.070(2) 0.046(2) 0.0062(13) 0.0120(12) 0.0021(12) 
C10 0.049(2) 0.075(2) 0.063(2) 0.005(2) 0.0016(15) -0.0100(14) 
C11 0.053(2) 0.112(3) 0.099(3) 0.011(3) -0.001(2) -0.020(2) 
C12 0.050(2) 0.158(4) 0.103(4) 0.018(3) 0.008(2) -0.011(2) 
C13 0.060(2) 0.176(5) 0.083(3) 0.015(3) 0.040(2) 0.013(3) 
C14 0.054(2) 0.130(3) 0.062(2) -0.001(2) 0.023(2) 0.006(2) 
C15 0.0466(15) 0.053(2) 0.0364(14) -0.0025(11) 0.0118(11) 0.0008(11) 
C16 0.063(2) 0.080(2) 0.043(2) 0.0090(14) 0.0151(14) -0.0065(15) 
C17 0.079(2) 0.115(3) 0.041(2) 0.018(2) 0.013(2) 0.001(2) 
C18 0.075(2) 0.116(3) 0.038(2) -0.006(2) 0.004(2) 0.009(2) 
C19 0.069(2) 0.078(2) 0.051(2) -0.014(2) 0.001(2) -0.005(2) 
C20 0.056(2) 0.052(2) 0.046(2) -0.0041(12) 0.0103(13) -0.0006(12) 
C21 0.0504(15) 0.053(2) 0.0386(14) 0.0014(11) 0.0128(12) 0.0129(11) 
C22 0.054(2) 0.082(2) 0.056(2) 0.010(2) 0.0197(15) 0.0258(15) 
C23 0.100(3) 0.059(2) 0.066(2) 0.020(2) 0.040(2) 0.034(2) 
C24 0.116(3) 0.051(2) 0.123(4) 0.002(2) 0.042(3) 0.020(2) 
C25 0.168(6) 0.117(4) 0.112(5) 0.042(4) 0.017(4) 0.034(4) 
C26 0.050(2) 0.119(3) 0.092(3) 0.017(2) 0.020(2) 0.004(2) 
C27 0.052(2) 0.167(4) 0.073(3) 0.014(3) 0.003(2) 0.005(2) 
 
_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 
O1 C2 1.362(3) . ? 
O1 C5 1.414(3) . ? 
O2 C5 1.194(3) . ? 
N1 C6 1.144(4) . ? 
N2 C7 1.129(4) . ? 
C1 C2 1.379(4) . ? 
C1 C7 1.412(4) . ? 
C1 C6 1.423(4) . ? 
C2 C3 1.446(4) . ? 
C3 C8 1.396(3) . ? 
C3 C4 1.466(3) . ? 
C4 C21 1.360(4) . ? 
C4 C5 1.464(4) . ? 
C8 C15 1.475(4) . ? 
C8 C9 1.477(4) . ? 
C9 C14 1.383(4) . ? 
C9 C10 1.393(4) . ? 
C10 C11 1.383(5) . ? 
C11 C12 1.338(6) . ? 
C12 C13 1.358(6) . ? 
C13 C14 1.412(5) . ? 
C15 C16 1.387(4) . ? 
C15 C20 1.399(4) . ? 
C16 C17 1.376(4) . ? 
C17 C18 1.375(5) . ? 
C18 C19 1.374(5) . ? 
C19 C20 1.379(4) . ? 
C21 C23 1.476(4) . ? 
C21 C22 1.481(4) . ? 
C22 C26 1.493(5) . ? 
C22 C27 1.519(5) . ? 
C23 C25 1.426(6) . ? 
C23 C24 1.485(4) . ? 
C24 C25 1.509(7) . ? 
C26 C27 1.478(6) . ? 
 
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 
C2 O1 C5 110.0(2) . . ? 
C2 C1 C7 127.0(3) . . ? 
C2 C1 C6 118.4(3) . . ? 
C7 C1 C6 114.3(3) . . ? 
O1 C2 C1 112.9(2) . . ? 
O1 C2 C3 110.2(2) . . ? 
C1 C2 C3 136.1(2) . . ? 
C8 C3 C2 126.5(2) . . ? 
C8 C3 C4 127.5(2) . . ? 
C2 C3 C4 105.6(2) . . ? 
C21 C4 C5 121.6(2) . . ? 
C21 C4 C3 129.6(2) . . ? 
C5 C4 C3 106.6(2) . . ? 
O2 C5 O1 117.2(2) . . ? 
O2 C5 C4 135.4(3) . . ? 
O1 C5 C4 107.1(2) . . ? 
N1 C6 C1 177.7(3) . . ? 
N2 C7 C1 173.1(4) . . ? 
C3 C8 C15 121.2(2) . . ? 
C3 C8 C9 120.4(2) . . ? 
C15 C8 C9 118.4(2) . . ? 
C14 C9 C10 118.7(3) . . ? 
C14 C9 C8 121.6(3) . . ? 
C10 C9 C8 119.6(3) . . ? 
C11 C10 C9 120.3(4) . . ? 
C12 C11 C10 120.7(4) . . ? 
C11 C12 C13 120.9(4) . . ? 
C12 C13 C14 120.1(4) . . ? 
C9 C14 C13 119.3(4) . . ? 
C16 C15 C20 117.9(3) . . ? 
C16 C15 C8 121.8(2) . . ? 
C20 C15 C8 120.2(2) . . ? 
C17 C16 C15 121.3(3) . . ? 
C18 C17 C16 120.3(3) . . ? 
C19 C18 C17 119.4(3) . . ? 
C18 C19 C20 120.9(3) . . ? 
C19 C20 C15 120.2(3) . . ? 
C4 C21 C23 120.9(3) . . ? 
C4 C21 C22 122.6(2) . . ? 
C23 C21 C22 116.6(3) . . ? 
C21 C22 C26 122.8(3) . . ? 
C21 C22 C27 116.3(3) . . ? 
C26 C22 C27 58.8(3) . . ? 
C25 C23 C21 126.1(4) . . ? 
C25 C23 C24 62.4(3) . . ? 
C21 C23 C24 122.2(3) . . ? 
C23 C24 C25 56.9(2) . . ? 
C23 C25 C24 60.7(3) . . ? 
C27 C26 C22 61.5(2) . . ? 
C26 C27 C22 59.7(3) . . ? 
 
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 
 C5 O1 C2 C1 -165.3(2) . . . . ? 
 C5 O1 C2 C3 6.1(3) . . . . ? 
 C7 C1 C2 O1 170.0(3) . . . . ? 
 C6 C1 C2 O1 -2.4(4) . . . . ? 
 C7 C1 C2 C3 1.7(6) . . . . ? 
 C6 C1 C2 C3 -170.7(3) . . . . ? 
 O1 C2 C3 C8 -175.4(2) . . . . ? 
 C1 C2 C3 C8 -6.9(5) . . . . ? 
 O1 C2 C3 C4 -2.7(3) . . . . ? 
 C1 C2 C3 C4 165.8(3) . . . . ? 
 C8 C3 C4 C21 -26.0(4) . . . . ? 
 C2 C3 C4 C21 161.4(3) . . . . ? 
 C8 C3 C4 C5 171.1(3) . . . . ? 
 C2 C3 C4 C5 -1.5(3) . . . . ? 
 C2 O1 C5 O2 178.0(3) . . . . ? 
 C2 O1 C5 C4 -6.9(3) . . . . ? 
 C21 C4 C5 O2 14.2(6) . . . . ? 
 C3 C4 C5 O2 178.8(4) . . . . ? 
 C21 C4 C5 O1 -159.6(3) . . . . ? 
 C3 C4 C5 O1 5.0(3) . . . . ? 
 C2 C1 C6 N1 173.0(84) . . . . ? 
 C7 C1 C6 N1 -0.4(87) . . . . ? 
 C2 C1 C7 N2 -157.2(39) . . . . ? 
 C6 C1 C7 N2 15.5(42) . . . . ? 
 C2 C3 C8 C15 140.7(3) . . . . ? 
 C4 C3 C8 C15 -30.4(4) . . . . ? 
 C2 C3 C8 C9 -40.4(4) . . . . ? 
 C4 C3 C8 C9 148.5(3) . . . . ? 
 C3 C8 C9 C14 146.0(3) . . . . ? 
 C15 C8 C9 C14 -35.1(4) . . . . ? 
 C3 C8 C9 C10 -38.9(4) . . . . ? 
 C15 C8 C9 C10 140.0(3) . . . . ? 
 C14 C9 C10 C11 -1.4(5) . . . . ? 
 C8 C9 C10 C11 -176.7(3) . . . . ? 
 C9 C10 C11 C12 1.2(6) . . . . ? 
 C10 C11 C12 C13 -0.5(7) . . . . ? 
 C11 C12 C13 C14 -0.1(8) . . . . ? 
 C10 C9 C14 C13 0.8(6) . . . . ? 
 C8 C9 C14 C13 176.0(3) . . . . ? 
 C12 C13 C14 C9 -0.1(7) . . . . ? 
 C3 C8 C15 C16 148.4(3) . . . . ? 
 C9 C8 C15 C16 -30.5(4) . . . . ? 
 C3 C8 C15 C20 -35.1(4) . . . . ? 
 C9 C8 C15 C20 146.0(3) . . . . ? 
 C20 C15 C16 C17 0.6(5) . . . . ? 
 C8 C15 C16 C17 177.2(3) . . . . ? 
 C15 C16 C17 C18 -0.7(6) . . . . ? 
 C16 C17 C18 C19 0.5(6) . . . . ? 
 C17 C18 C19 C20 -0.2(5) . . . . ? 
 C18 C19 C20 C15 0.1(5) . . . . ? 
 C16 C15 C20 C19 -0.3(4) . . . . ? 
 C8 C15 C20 C19 -176.9(3) . . . . ? 
 C5 C4 C21 C23 148.8(3) . . . . ? 
 C3 C4 C21 C23 -11.9(5) . . . . ? 
 C5 C4 C21 C22 -29.3(4) . . . . ? 
 C3 C4 C21 C22 170.0(3) . . . . ? 
 C4 C21 C22 C26 -35.6(5) . . . . ? 
 C23 C21 C22 C26 146.2(3) . . . . ? 
 C4 C21 C22 C27 -103.9(4) . . . . ? 
 C23 C21 C22 C27 77.9(4) . . . . ? 
 C4 C21 C23 C25 133.9(4) . . . . ? 
 C22 C21 C23 C25 -47.9(5) . . . . ? 
 C4 C21 C23 C24 -148.7(4) . . . . ? 
 C22 C21 C23 C24 29.4(5) . . . . ? 
 C25 C23 C24 C25 0.0 . . . . ? 
 C21 C23 C24 C25 -117.2(5) . . . . ? 
 C21 C23 C25 C24 111.2(4) . . . . ? 
 C24 C23 C25 C24 0.0 . . . . ? 
 C23 C24 C25 C23 0.0 . . . . ? 
 C21 C22 C26 C27 -103.0(4) . . . . ? 
 C27 C22 C26 C27 0.0 . . . . ? 
 C22 C26 C27 C22 0.0 . . . . ? 
 C21 C22 C27 C26 114.0(3) . . . . ? 
 C26 C22 C27 C26 0.0 . . . . ? 
 
_refine_diff_density_max    0.724 
_refine_diff_density_min   -0.232 
_refine_diff_density_rms    0.044 


 
data_s92-2
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C27 H20 N2 O2' 
_chemical_formula_weight          404.45 
_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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    10.066(26) 
_cell_length_b                    23.906(52) 
_cell_length_c                    9.504(47) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  110.38(18) 
_cell_angle_gamma                 90.00 
_cell_volume                      2143.9(129) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.253 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              848 
_exptl_absorpt_coefficient_mu     0.080 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6027 
_diffrn_reflns_av_R_equivalents   0.1286 
_diffrn_reflns_av_sigmaI/netI     0.7940 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -26 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        8 
_diffrn_reflns_theta_min          2.16 
_diffrn_reflns_theta_max          24.65 
_reflns_number_total              2629 
_reflns_number_observed           636 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-92 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 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_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          2629 
_refine_ls_number_parameters      257 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.2377 
_refine_ls_R_factor_obs           0.0897 
_refine_ls_wR_factor_all          0.2440 
_refine_ls_wR_factor_obs          0.2076 
_refine_ls_goodness_of_fit_all    0.750 
_refine_ls_goodness_of_fit_obs    1.557 
_refine_ls_restrained_S_all       0.750 
_refine_ls_restrained_S_obs       1.557 
_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 
O1 O 0.2115(7) 0.4955(3) 0.5008(7) 0.071(2) Uani 1 d . . 
O2 O 0.0056(7) 0.4609(3) 0.3473(8) 0.079(2) Uani 1 d . . 
N1 N 0.5325(9) 0.4513(4) 0.7299(11) 0.104(4) Uani 1 d . . 
N2 N 0.5845(8) 0.6291(4) 0.6348(10) 0.083(3) Uani 1 d . . 
C1 C 0.4166(10) 0.5455(4) 0.6095(12) 0.067(3) Uani 1 d . . 
C2 C 0.2791(10) 0.5443(4) 0.5286(11) 0.064(3) Uani 1 d . . 
C3 C 0.1807(9) 0.5907(4) 0.4512(11) 0.059(3) Uani 1 d . . 
C4 C 0.0702(10) 0.5586(3) 0.3340(12) 0.052(3) Uani 1 d . . 
C5 C 0.0823(9) 0.5004(4) 0.3854(11) 0.054(3) Uani 1 d . . 
C6 C 0.4853(12) 0.4936(5) 0.6779(13) 0.089(4) Uani 1 d . . 
C7 C 0.5089(11) 0.5910(5) 0.6267(12) 0.069(3) Uani 1 d . . 
C8 C 0.1684(10) 0.6423(4) 0.5065(11) 0.057(3) Uani 1 d . . 
C9 C 0.2652(6) 0.6631(3) 0.6525(7) 0.060(3) Uani 1 d G . 
C10 C 0.2884(7) 0.6308(2) 0.7803(10) 0.066(3) Uani 1 d G . 
H10 H 0.2414(11) 0.5968(3) 0.7738(15) 0.079 Uiso 1 calc R . 
C11 C 0.3820(8) 0.6490(4) 0.9180(7) 0.087(4) Uani 1 d G . 
H11 H 0.3976(12) 0.6274(5) 1.0035(9) 0.104 Uiso 1 calc R . 
C12 C 0.4524(6) 0.6997(4) 0.9278(8) 0.104(5) Uani 1 d G . 
H12 H 0.5150(9) 0.7120(6) 1.0199(10) 0.125 Uiso 1 calc R . 
C13 C 0.4291(7) 0.7321(3) 0.8000(12) 0.093(4) Uani 1 d G . 
H13 H 0.4762(10) 0.7660(3) 0.8066(17) 0.112 Uiso 1 calc R . 
C14 C 0.3355(8) 0.7138(3) 0.6624(9) 0.075(4) Uani 1 d G . 
H14 H 0.3200(12) 0.7355(4) 0.5768(11) 0.090 Uiso 1 calc R . 
C15 C 0.0416(6) 0.6779(2) 0.4295(7) 0.058(3) Uani 1 d G . 
C16 C 0.0495(6) 0.7271(3) 0.3550(8) 0.075(3) Uani 1 d G . 
H16 H 0.1357(8) 0.7385(4) 0.3491(11) 0.090 Uiso 1 calc R . 
C17 C -0.0714(9) 0.7592(2) 0.2894(7) 0.089(4) Uani 1 d G . 
H17 H -0.0661(12) 0.7922(3) 0.2396(10) 0.106 Uiso 1 calc R . 
C18 C -0.2002(7) 0.7421(3) 0.2983(7) 0.087(4) Uani 1 d G . 
H18 H -0.2811(8) 0.7636(4) 0.2544(11) 0.105 Uiso 1 calc R . 
C19 C -0.2081(6) 0.6929(3) 0.3728(8) 0.095(4) Uani 1 d G . 
H19 H -0.2943(7) 0.6815(4) 0.3787(12) 0.114 Uiso 1 calc R . 
C20 C -0.0872(8) 0.6608(2) 0.4384(7) 0.073(3) Uani 1 d G . 
H20 H -0.0925(11) 0.6278(3) 0.4882(10) 0.088 Uiso 1 calc R . 
C21 C -0.0218(10) 0.5741(4) 0.1951(13) 0.069(3) Uani 1 d . . 
C22 C -0.1473(11) 0.5409(4) 0.1120(13) 0.098(5) Uani 1 d . . 
H22 H -0.1573(11) 0.5061(4) 0.1619(13) 0.165(17) Uiso 1 calc R . 
C23 C 0.0069(13) 0.6257(4) 0.1164(14) 0.078(3) Uani 1 d . . 
H23 H -0.0650(13) 0.6551(4) 0.0959(14) 0.165(17) Uiso 1 calc R . 
C24 C 0.0705(14) 0.6166(5) -0.0062(16) 0.115(5) Uani 1 d . . 
H24A H 0.0977(14) 0.5788(5) -0.0219(16) 0.165(17) Uiso 1 calc R . 
H24B H 0.0336(14) 0.6390(5) -0.0967(16) 0.165(17) Uiso 1 calc R . 
C25 C 0.1568(13) 0.6457(4) 0.1358(14) 0.106(4) Uani 1 d . . 
H25A H 0.1717(13) 0.6857(4) 0.1309(14) 0.165(17) Uiso 1 calc R . 
H25B H 0.2359(13) 0.6255(4) 0.2057(14) 0.165(17) Uiso 1 calc R . 
C26 C -0.2041(15) 0.5389(5) -0.0437(18) 0.154(7) Uani 1 d . . 
H26A H -0.2421(15) 0.5033(5) -0.0893(18) 0.165(17) Uiso 1 calc R . 
H26B H -0.1561(15) 0.5601(5) -0.0987(18) 0.165(17) Uiso 1 calc R . 
C27 C -0.2860(11) 0.5697(5) 0.0270(14) 0.111(5) Uani 1 d . . 
H27A H -0.3729(11) 0.5530(5) 0.0298(14) 0.165(17) Uiso 1 calc R . 
H27B H -0.2865(11) 0.6102(5) 0.0203(14) 0.165(17) Uiso 1 calc R . 
 
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 
O1 0.082(5) 0.054(5) 0.068(5) -0.013(4) 0.015(4) 0.015(4) 
O2 0.089(5) 0.055(5) 0.111(6) 0.010(4) 0.058(5) -0.011(4) 
N1 0.084(6) 0.112(9) 0.117(9) 0.022(7) 0.036(6) 0.054(6) 
N2 0.058(6) 0.104(8) 0.101(8) -0.023(6) 0.045(6) -0.016(5) 
C1 0.061(7) 0.061(8) 0.090(9) -0.022(6) 0.040(7) -0.008(6) 
C2 0.057(7) 0.071(8) 0.063(8) -0.032(6) 0.020(6) -0.033(6) 
C3 0.040(6) 0.061(7) 0.084(9) 0.023(6) 0.032(6) 0.018(5) 
C4 0.070(7) 0.032(6) 0.061(8) 0.005(5) 0.031(6) 0.016(5) 
C5 0.050(7) 0.051(7) 0.064(8) -0.017(5) 0.023(6) -0.024(5) 
C6 0.108(9) 0.078(9) 0.098(10) 0.016(7) 0.058(8) 0.043(8) 
C7 0.051(7) 0.083(9) 0.069(8) -0.005(7) 0.014(6) -0.001(6) 
C8 0.081(7) 0.030(6) 0.085(9) 0.015(5) 0.058(7) 0.017(5) 
C9 0.064(7) 0.068(7) 0.052(8) -0.001(6) 0.024(7) 0.003(6) 
C10 0.056(7) 0.099(9) 0.043(8) -0.026(7) 0.018(7) 0.006(6) 
C11 0.063(7) 0.132(11) 0.064(10) -0.016(8) 0.021(7) 0.001(7) 
C12 0.077(9) 0.150(14) 0.090(12) -0.038(10) 0.036(8) 0.001(9) 
C13 0.075(8) 0.120(10) 0.085(11) -0.017(9) 0.028(8) -0.023(7) 
C14 0.055(6) 0.073(8) 0.102(11) -0.016(6) 0.034(7) -0.007(5) 
C15 0.083(7) 0.031(6) 0.072(8) 0.002(5) 0.044(7) 0.005(5) 
C16 0.073(7) 0.053(7) 0.099(10) -0.001(6) 0.029(7) 0.008(6) 
C17 0.097(9) 0.068(8) 0.101(10) 0.002(7) 0.033(8) 0.004(7) 
C18 0.080(8) 0.071(9) 0.105(10) 0.001(7) 0.025(8) 0.040(6) 
C19 0.079(8) 0.063(8) 0.136(12) 0.032(7) 0.030(8) 0.030(6) 
C20 0.084(8) 0.047(7) 0.107(10) 0.004(6) 0.059(8) -0.007(6) 
C21 0.065(7) 0.046(7) 0.090(10) -0.015(6) 0.020(7) 0.004(5) 
C22 0.102(9) 0.084(8) 0.056(9) 0.007(7) -0.039(8) 0.004(7) 
C23 0.108(9) 0.056(8) 0.084(10) -0.012(6) 0.050(8) -0.018(6) 
C24 0.170(14) 0.079(10) 0.119(13) -0.015(8) 0.080(12) -0.018(9) 
C25 0.141(11) 0.063(8) 0.131(13) 0.020(8) 0.068(10) 0.000(8) 
C26 0.136(13) 0.076(10) 0.185(18) -0.027(10) -0.026(13) 0.020(9) 
C27 0.076(8) 0.118(12) 0.110(12) -0.014(9) -0.006(8) -0.002(7) 
 
_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 
O1 C2 1.330(10) . ? 
O1 C5 1.384(10) . ? 
O2 C5 1.194(8) . ? 
N1 C6 1.153(11) . ? 
N2 C7 1.170(11) . ? 
C1 C2 1.329(11) . ? 
C1 C7 1.403(13) . ? 
C1 C6 1.459(13) . ? 
C2 C3 1.498(12) . ? 
C3 C8 1.364(12) . ? 
C3 C4 1.484(12) . ? 
C4 C21 1.373(13) . ? 
C4 C5 1.466(11) . ? 
C8 C9 1.477(11) . ? 
C8 C15 1.495(10) . ? 
C9 C10 1.39 . ? 
C9 C14 1.39 . ? 
C10 C11 1.39 . ? 
C11 C12 1.39 . ? 
C12 C13 1.39 . ? 
C13 C14 1.39 . ? 
C15 C16 1.39 . ? 
C15 C20 1.39 . ? 
C16 C17 1.39 . ? 
C17 C18 1.39 . ? 
C18 C19 1.39 . ? 
C19 C20 1.39 . ? 
C21 C22 1.467(13) . ? 
C21 C23 1.521(14) . ? 
C22 C26 1.39(2) . ? 
C22 C27 1.514(14) . ? 
C23 C24 1.53(2) . ? 
C23 C25 1.53(2) . ? 
C24 C25 1.50(2) . ? 
C26 C27 1.44(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 
C2 O1 C5 111.0(7) . . ? 
C2 C1 C7 126.7(10) . . ? 
C2 C1 C6 118.4(10) . . ? 
C7 C1 C6 114.6(9) . . ? 
C1 C2 O1 119.4(10) . . ? 
C1 C2 C3 130.2(10) . . ? 
O1 C2 C3 110.3(8) . . ? 
C8 C3 C4 127.7(8) . . ? 
C8 C3 C2 127.9(9) . . ? 
C4 C3 C2 100.4(8) . . ? 
C21 C4 C5 121.7(8) . . ? 
C21 C4 C3 131.4(8) . . ? 
C5 C4 C3 106.7(8) . . ? 
O2 C5 O1 120.2(9) . . ? 
O2 C5 C4 132.9(9) . . ? 
O1 C5 C4 106.9(7) . . ? 
N1 C6 C1 176.4(14) . . ? 
N2 C7 C1 177.2(12) . . ? 
C3 C8 C9 123.3(8) . . ? 
C3 C8 C15 120.2(8) . . ? 
C9 C8 C15 116.0(7) . . ? 
C10 C9 C14 120.0 . . ? 
C10 C9 C8 119.3(7) . . ? 
C14 C9 C8 120.7(7) . . ? 
C11 C10 C9 120.0 . . ? 
C10 C11 C12 120.0 . . ? 
C13 C12 C11 120.0 . . ? 
C12 C13 C14 120.0 . . ? 
C13 C14 C9 120.0 . . ? 
C16 C15 C20 120.0 . . ? 
C16 C15 C8 122.7(6) . . ? 
C20 C15 C8 117.3(6) . . ? 
C15 C16 C17 120.0 . . ? 
C18 C17 C16 120.0 . . ? 
C19 C18 C17 120.0 . . ? 
C18 C19 C20 120.0 . . ? 
C19 C20 C15 120.0 . . ? 
C4 C21 C22 122.5(10) . . ? 
C4 C21 C23 120.7(9) . . ? 
C22 C21 C23 116.7(10) . . ? 
C26 C22 C21 123.4(13) . . ? 
C26 C22 C27 59.1(8) . . ? 
C21 C22 C27 120.2(10) . . ? 
C21 C23 C24 117.5(10) . . ? 
C21 C23 C25 122.9(9) . . ? 
C24 C23 C25 58.7(8) . . ? 
C25 C24 C23 60.8(9) . . ? 
C24 C25 C23 60.6(8) . . ? 
C22 C26 C27 64.8(11) . . ? 
C26 C27 C22 56.1(8) . . ? 
 
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 C1 C2 O1 167.7(10) . . . . ? 
 C6 C1 C2 O1 -6.2(15) . . . . ? 
 C7 C1 C2 C3 -8.7(18) . . . . ? 
 C6 C1 C2 C3 177.4(10) . . . . ? 
 C5 O1 C2 C1 -164.3(9) . . . . ? 
 C5 O1 C2 C3 12.8(10) . . . . ? 
 C1 C2 C3 C8 -45.5(17) . . . . ? 
 O1 C2 C3 C8 137.8(10) . . . . ? 
 C1 C2 C3 C4 155.9(11) . . . . ? 
 O1 C2 C3 C4 -20.7(10) . . . . ? 
 C8 C3 C4 C21 47.9(17) . . . . ? 
 C2 C3 C4 C21 -153.5(10) . . . . ? 
 C8 C3 C4 C5 -138.0(10) . . . . ? 
 C2 C3 C4 C5 20.6(9) . . . . ? 
 C2 O1 C5 O2 -178.4(9) . . . . ? 
 C2 O1 C5 C4 1.4(10) . . . . ? 
 C21 C4 C5 O2 -20.2(18) . . . . ? 
 C3 C4 C5 O2 165.0(11) . . . . ? 
 C21 C4 C5 O1 160.0(8) . . . . ? 
 C3 C4 C5 O1 -14.8(10) . . . . ? 
 C2 C1 C6 N1 -10.1(214) . . . . ? 
 C7 C1 C6 N1 175.3(206) . . . . ? 
 C2 C1 C7 N2 -58.1(238) . . . . ? 
 C6 C1 C7 N2 116.0(234) . . . . ? 
 C4 C3 C8 C9 159.7(9) . . . . ? 
 C2 C3 C8 C9 6.8(16) . . . . ? 
 C4 C3 C8 C15 -11.7(16) . . . . ? 
 C2 C3 C8 C15 -164.6(8) . . . . ? 
 C3 C8 C9 C10 -52.4(11) . . . . ? 
 C15 C8 C9 C10 119.4(7) . . . . ? 
 C3 C8 C9 C14 125.9(9) . . . . ? 
 C15 C8 C9 C14 -62.3(9) . . . . ? 
 C14 C9 C10 C11 0.0 . . . . ? 
 C8 C9 C10 C11 178.3(6) . . . . ? 
 C9 C10 C11 C12 0.0 . . . . ? 
 C10 C11 C12 C13 0.0 . . . . ? 
 C11 C12 C13 C14 0.0 . . . . ? 
 C12 C13 C14 C9 0.0 . . . . ? 
 C10 C9 C14 C13 0.0 . . . . ? 
 C8 C9 C14 C13 -178.3(6) . . . . ? 
 C3 C8 C15 C16 -111.7(9) . . . . ? 
 C9 C8 C15 C16 76.2(9) . . . . ? 
 C3 C8 C15 C20 70.1(11) . . . . ? 
 C9 C8 C15 C20 -101.9(8) . . . . ? 
 C20 C15 C16 C17 0.0 . . . . ? 
 C8 C15 C16 C17 -178.1(7) . . . . ? 
 C15 C16 C17 C18 0.0 . . . . ? 
 C16 C17 C18 C19 0.0 . . . . ? 
 C17 C18 C19 C20 0.0 . . . . ? 
 C18 C19 C20 C15 0.0 . . . . ? 
 C16 C15 C20 C19 0.0 . . . . ? 
 C8 C15 C20 C19 178.2(7) . . . . ? 
 C5 C4 C21 C22 22.9(15) . . . . ? 
 C3 C4 C21 C22 -163.7(10) . . . . ? 
 C5 C4 C21 C23 -154.0(10) . . . . ? 
 C3 C4 C21 C23 19.4(16) . . . . ? 
 C4 C21 C22 C26 -149.9(12) . . . . ? 
 C23 C21 C22 C26 27.2(16) . . . . ? 
 C4 C21 C22 C27 139.3(12) . . . . ? 
 C23 C21 C22 C27 -43.7(17) . . . . ? 
 C4 C21 C23 C24 100.5(13) . . . . ? 
 C22 C21 C23 C24 -76.6(14) . . . . ? 
 C4 C21 C23 C25 31.7(17) . . . . ? 
 C22 C21 C23 C25 -145.4(11) . . . . ? 
 C21 C23 C24 C25 -113.5(11) . . . . ? 
 C25 C23 C24 C25 0.000(2) . . . . ? 
 C23 C24 C25 C23 0.000(2) . . . . ? 
 C21 C23 C25 C24 104.5(13) . . . . ? 
 C24 C23 C25 C24 0.000(2) . . . . ? 
 C21 C22 C26 C27 -107.9(14) . . . . ? 
 C27 C22 C26 C27 0.000(4) . . . . ? 
 C22 C26 C27 C22 0.000(6) . . . . ? 
 C26 C22 C27 C26 0.000(4) . . . . ? 
 C21 C22 C27 C26 113.2(16) . . . . ? 
 
_refine_diff_density_max    0.284 
_refine_diff_density_min   -0.246 
_refine_diff_density_rms    0.062