 
data_ja 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C2.55 H2.18 N0.18 O0.27' 
_chemical_formula_weight          39.68 
 
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            Triclini 
_symmetry_space_group_name_H-M    P-1
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.3074(13) 
_cell_length_b                    9.6932(14) 
_cell_length_c                    12.3596(18) 
_cell_angle_alpha                 92.194(5) 
_cell_angle_beta                  93.218(5) 
_cell_angle_gamma                 96.830(5) 
_cell_volume                      1104.3(3) 
_cell_formula_units_Z             22 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     4191 
_cell_measurement_theta_min       2.87 
_cell_measurement_theta_max        25.68 
 
_exptl_crystal_description        CUBE 
_exptl_crystal_colour             COLORLESS 
_exptl_crystal_size_max          0.3 
_exptl_crystal_size_mid           0.2 
_exptl_crystal_size_min           0.2 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.313 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              460 
_exptl_absorpt_coefficient_mu     0.086 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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   'CCD area detector' 
_diffrn_measurement_method         'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             21025 
_diffrn_reflns_av_R_equivalents   0.0356 
_diffrn_reflns_av_sigmaI/netI     0.0300 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          2.87 
_diffrn_reflns_theta_max          25.68 
_reflns_number_total              4191 
_reflns_number_gt                 3226 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_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 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)+(0.0602P)²+0.2267P] 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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4191 
_refine_ls_number_parameters      306 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0624 
_refine_ls_R_factor_gt            0.0437 
_refine_ls_wR_factor_ref          0.1120 
_refine_ls_wR_factor_gt           0.1029 
_refine_ls_goodness_of_fit_ref    1.013 
_refine_ls_restrained_S_all       1.013 
_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 
O3 O 0.28502(11) 0.74242(10) 0.81580(9) 0.0379(3) Uani 1 1 d . . . 
O2 O 0.55513(12) 0.68772(12) 0.96663(8) 0.0411(3) Uani 1 1 d . . . 
O1 O 0.32253(14) 0.87303(12) 0.60653(10) 0.0530(3) Uani 1 1 d . . . 
N2 N 0.74327(13) 0.70061(13) 0.85375(10) 0.0327(3) Uani 1 1 d . . . 
C29 C 0.60776(16) 0.72133(15) 0.88245(12) 0.0299(3) Uani 1 1 d . . . 
C28 C 0.65791(16) 0.82620(14) 0.71607(11) 0.0289(3) Uani 1 1 d . . . 
C27 C 0.53642(15) 0.79868(14) 0.79122(11) 0.0280(3) Uani 1 1 d . . . 
C26 C 0.86877(16) 0.49167(16) 0.87554(12) 0.0343(4) Uani 1 1 d . . . 
C25 C 0.39058(15) 0.55679(15) 0.72548(12) 0.0296(3) Uani 1 1 d . . . 
C24 C 0.77687(16) 0.76553(15) 0.75686(12) 0.0314(3) Uani 1 1 d . . . 
C23 C 0.40848(17) 0.45355(16) 0.79611(13) 0.0357(4) Uani 1 1 d . . . 
H23A H 0.4280 0.4749 0.8699 0.043 Uiso 1 1 calc R . . 
C22 C 0.39236(15) 0.71132(15) 0.74402(12) 0.0298(3) Uani 1 1 d . . . 
C21 C 0.67183(17) 0.90628(16) 0.62647(12) 0.0354(4) Uani 1 1 d . . . 
H21A H 0.5943 0.9497 0.5994 0.043 Uiso 1 1 calc R . . 
C20 C 0.34647(17) 0.75671(17) 0.62937(13) 0.0369(4) Uani 1 1 d . . . 
C19 C 0.47654(16) 0.92707(15) 0.83836(13) 0.0343(4) Uani 1 1 d . . . 
H19A H 0.5406 0.9713 0.8976 0.041 Uiso 1 1 calc R . . 
H19B H 0.4652 0.9940 0.7831 0.041 Uiso 1 1 calc R . . 
N1 N 0.33204(15) 0.64291(15) 0.56056(10) 0.0420(4) Uani 1 1 d . . . 
C17 C 0.35596(17) 0.52271(17) 0.61586(12) 0.0369(4) Uani 1 1 d . . . 
C16 C 0.84578(18) 0.63316(17) 0.92184(13) 0.0396(4) Uani 1 1 d . . . 
H16A H 0.8097 0.6234 0.9936 0.047 Uiso 1 1 calc R . . 
H16B H 0.9381 0.6919 0.9293 0.047 Uiso 1 1 calc R . . 
C15 C 0.39705(19) 0.31688(17) 0.75602(14) 0.0438(4) Uani 1 1 d . . . 
H15A H 0.4102 0.2463 0.8032 0.053 Uiso 1 1 calc R . . 
C14 C 0.80261(18) 0.92128(17) 0.57724(13) 0.0428(4) Uani 1 1 d . . . 
H14A H 0.8127 0.9749 0.5167 0.051 Uiso 1 1 calc R . . 
C13 C 0.90707(18) 0.77883(18) 0.70867(14) 0.0422(4) Uani 1 1 d . . . 
H13A H 0.9852 0.7367 0.7363 0.051 Uiso 1 1 calc R . . 
C12 C 0.33016(17) 0.87155(16) 0.87873(13) 0.0375(4) Uani 1 1 d . . . 
H12A H 0.3425 0.8514 0.9556 0.045 Uiso 1 1 calc R . . 
C11 C 0.99497(18) 0.46969(19) 0.82865(14) 0.0454(4) Uani 1 1 d . . . 
H11A H 1.0699 0.5422 0.8283 0.054 Uiso 1 1 calc R . . 
C10 C 0.76087(19) 0.38093(19) 0.87808(15) 0.0487(5) Uani 1 1 d . . . 
H10A H 0.6760 0.3928 0.9116 0.058 Uiso 1 1 calc R . . 
C9 C 0.3436(2) 0.38746(19) 0.57501(14) 0.0500(5) Uani 1 1 d . . . 
H9A H 0.3209 0.3655 0.5017 0.060 Uiso 1 1 calc R . . 
C8 C 0.91763(19) 0.85761(18) 0.61706(14) 0.0461(4) Uani 1 1 d . . . 
H8A H 1.0040 0.8674 0.5822 0.055 Uiso 1 1 calc R . . 
C7 C 0.21997(18) 0.96953(18) 0.86522(16) 0.0471(4) Uani 1 1 d . . . 
H7A H 0.1917 0.9914 0.7952 0.057 Uiso 1 1 calc R . . 
C6 C 0.3665(2) 0.28477(18) 0.64751(15) 0.0507(5) Uani 1 1 d . . . 
H6A H 0.3609 0.1927 0.6219 0.061 Uiso 1 1 calc R . . 
C5 C 0.9029(2) 0.2332(2) 0.78328(16) 0.0583(5) Uani 1 1 d . . . 
H5A H 0.9138 0.1469 0.7515 0.070 Uiso 1 1 calc R . . 
C4 C 1.0120(2) 0.3415(2) 0.78216(16) 0.0567(5) Uani 1 1 d . . . 
H4A H 1.0976 0.3285 0.7500 0.068 Uiso 1 1 calc R . . 
C3 C 0.1609(2) 1.0263(2) 0.9456(2) 0.0637(6) Uani 1 1 d D . . 
C2 C 0.7780(2) 0.2534(2) 0.83144(17) 0.0599(5) Uani 1 1 d . . . 
H2A H 0.7040 0.1801 0.8327 0.072 Uiso 1 1 calc R . . 
C1 C 0.2739(2) 0.6425(2) 0.44867(15) 0.0658(6) Uani 1 1 d . . . 
H1A H 0.2679 0.7364 0.4285 0.099 Uiso 1 1 calc R . . 
H1B H 0.1790 0.5908 0.4419 0.099 Uiso 1 1 calc R . . 
H1C H 0.3366 0.6000 0.4019 0.099 Uiso 1 1 calc R . . 
H3B H 0.096(2) 1.0906(19) 0.9336(17) 0.076(7) Uiso 1 1 d D . . 
H3A H 0.182(2) 1.005(2) 1.0181(10) 0.080(8) Uiso 1 1 d 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 
O3 C22 1.4236(17) . ? 
O3 C12 1.4533(18) . ? 
O2 C29 1.2140(17) . ? 
O1 C20 1.2155(19) . ? 
N2 C29 1.365(2) . ? 
N2 C24 1.4074(19) . ? 
N2 C16 1.4650(18) . ? 
C29 C27 1.541(2) . ? 
C28 C21 1.380(2) . ? 
C28 C24 1.393(2) . ? 
C28 C27 1.509(2) . ? 
C27 C19 1.531(2) . ? 
C27 C22 1.568(2) . ? 
C26 C11 1.374(2) . ? 
C26 C10 1.383(2) . ? 
C26 C16 1.509(2) . ? 
C25 C23 1.372(2) . ? 
C25 C17 1.393(2) . ? 
C25 C22 1.505(2) . ? 
C24 C13 1.375(2) . ? 
C23 C15 1.386(2) . ? 
C23 H23A 0.9300 . ? 
C22 C20 1.552(2) . ? 
C21 C14 1.386(2) . ? 
C21 H21A 0.9300 . ? 
C20 N1 1.356(2) . ? 
C19 C12 1.522(2) . ? 
C19 H19A 0.9700 . ? 
C19 H19B 0.9700 . ? 
N1 C17 1.407(2) . ? 
N1 C1 1.456(2) . ? 
C17 C9 1.376(2) . ? 
C16 H16A 0.9700 . ? 
C16 H16B 0.9700 . ? 
C15 C6 1.371(2) . ? 
C15 H15A 0.9300 . ? 
C14 C8 1.375(2) . ? 
C14 H14A 0.9300 . ? 
C13 C8 1.391(2) . ? 
C13 H13A 0.9300 . ? 
C12 C7 1.485(2) . ? 
C12 H12A 0.9800 . ? 
C11 C4 1.379(3) . ? 
C11 H11A 0.9300 . ? 
C10 C2 1.375(3) . ? 
C10 H10A 0.9300 . ? 
C9 C6 1.391(3) . ? 
C9 H9A 0.9300 . ? 
C8 H8A 0.9300 . ? 
C7 C3 1.297(3) . ? 
C7 H7A 0.9300 . ? 
C6 H6A 0.9300 . ? 
C5 C2 1.366(3) . ? 
C5 C4 1.372(3) . ? 
C5 H5A 0.9300 . ? 
C4 H4A 0.9300 . ? 
C3 H3B 0.927(10) . ? 
C3 H3A 0.943(9) . ? 
C2 H2A 0.9300 . ? 
C1 H1A 0.9600 . ? 
C1 H1B 0.9600 . ? 
C1 H1C 0.9600 . ? 
 
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 
C22 O3 C12 111.33(11) . . ? 
C29 N2 C24 111.25(12) . . ? 
C29 N2 C16 123.87(13) . . ? 
C24 N2 C16 124.53(13) . . ? 
O2 C29 N2 125.59(14) . . ? 
O2 C29 C27 126.42(14) . . ? 
N2 C29 C27 107.96(12) . . ? 
C21 C28 C24 119.25(14) . . ? 
C21 C28 C27 131.87(14) . . ? 
C24 C28 C27 108.60(12) . . ? 
C28 C27 C19 116.10(12) . . ? 
C28 C27 C29 102.22(11) . . ? 
C19 C27 C29 110.28(12) . . ? 
C28 C27 C22 117.72(12) . . ? 
C19 C27 C22 100.36(11) . . ? 
C29 C27 C22 110.33(11) . . ? 
C11 C26 C10 118.38(16) . . ? 
C11 C26 C16 121.45(15) . . ? 
C10 C26 C16 120.16(15) . . ? 
C23 C25 C17 119.82(14) . . ? 
C23 C25 C22 131.52(13) . . ? 
C17 C25 C22 108.55(13) . . ? 
C13 C24 C28 122.19(14) . . ? 
C13 C24 N2 127.96(14) . . ? 
C28 C24 N2 109.74(13) . . ? 
C25 C23 C15 119.08(15) . . ? 
C25 C23 H23A 120.5 . . ? 
C15 C23 H23A 120.5 . . ? 
O3 C22 C25 111.19(11) . . ? 
O3 C22 C20 108.12(12) . . ? 
C25 C22 C20 102.03(12) . . ? 
O3 C22 C27 105.16(11) . . ? 
C25 C22 C27 118.48(12) . . ? 
C20 C22 C27 111.63(12) . . ? 
C28 C21 C14 119.25(15) . . ? 
C28 C21 H21A 120.4 . . ? 
C14 C21 H21A 120.4 . . ? 
O1 C20 N1 126.18(15) . . ? 
O1 C20 C22 125.74(15) . . ? 
N1 C20 C22 108.04(13) . . ? 
C12 C19 C27 104.78(12) . . ? 
C12 C19 H19A 110.8 . . ? 
C27 C19 H19A 110.8 . . ? 
C12 C19 H19B 110.8 . . ? 
C27 C19 H19B 110.8 . . ? 
H19A C19 H19B 108.9 . . ? 
C20 N1 C17 111.25(12) . . ? 
C20 N1 C1 123.43(15) . . ? 
C17 N1 C1 124.45(15) . . ? 
C9 C17 C25 121.70(15) . . ? 
C9 C17 N1 128.23(15) . . ? 
C25 C17 N1 110.03(13) . . ? 
N2 C16 C26 112.38(12) . . ? 
N2 C16 H16A 109.1 . . ? 
C26 C16 H16A 109.1 . . ? 
N2 C16 H16B 109.1 . . ? 
C26 C16 H16B 109.1 . . ? 
H16A C16 H16B 107.9 . . ? 
C6 C15 C23 120.62(16) . . ? 
C6 C15 H15A 119.7 . . ? 
C23 C15 H15A 119.7 . . ? 
C8 C14 C21 120.62(15) . . ? 
C8 C14 H14A 119.7 . . ? 
C21 C14 H14A 119.7 . . ? 
C24 C13 C8 117.52(15) . . ? 
C24 C13 H13A 121.2 . . ? 
C8 C13 H13A 121.2 . . ? 
O3 C12 C7 110.66(13) . . ? 
O3 C12 C19 105.42(12) . . ? 
C7 C12 C19 113.05(14) . . ? 
O3 C12 H12A 109.2 . . ? 
C7 C12 H12A 109.2 . . ? 
C19 C12 H12A 109.2 . . ? 
C26 C11 C4 120.87(17) . . ? 
C26 C11 H11A 119.6 . . ? 
C4 C11 H11A 119.6 . . ? 
C2 C10 C26 120.57(17) . . ? 
C2 C10 H10A 119.7 . . ? 
C26 C10 H10A 119.7 . . ? 
C17 C9 C6 117.54(16) . . ? 
C17 C9 H9A 121.2 . . ? 
C6 C9 H9A 121.2 . . ? 
C14 C8 C13 121.14(16) . . ? 
C14 C8 H8A 119.4 . . ? 
C13 C8 H8A 119.4 . . ? 
C3 C7 C12 123.73(19) . . ? 
C3 C7 H7A 118.1 . . ? 
C12 C7 H7A 118.1 . . ? 
C15 C6 C9 121.19(16) . . ? 
C15 C6 H6A 119.4 . . ? 
C9 C6 H6A 119.4 . . ? 
C2 C5 C4 119.41(18) . . ? 
C2 C5 H5A 120.3 . . ? 
C4 C5 H5A 120.3 . . ? 
C5 C4 C11 120.15(18) . . ? 
C5 C4 H4A 119.9 . . ? 
C11 C4 H4A 119.9 . . ? 
C7 C3 H3B 120.9(14) . . ? 
C7 C3 H3A 122.0(14) . . ? 
H3B C3 H3A 117(2) . . ? 
C5 C2 C10 120.58(18) . . ? 
C5 C2 H2A 119.7 . . ? 
C10 C2 H2A 119.7 . . ? 
N1 C1 H1A 109.5 . . ? 
N1 C1 H1B 109.5 . . ? 
H1A C1 H1B 109.5 . . ? 
N1 C1 H1C 109.5 . . ? 
H1A C1 H1C 109.5 . . ? 
H1B C1 H1C 109.5 . . ? 
 
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 
C24 N2 C29 O2 -173.31(14) . . . . ? 
C16 N2 C29 O2 0.2(2) . . . . ? 
C24 N2 C29 C27 4.86(16) . . . . ? 
C16 N2 C29 C27 178.38(13) . . . . ? 
C21 C28 C27 C19 -50.6(2) . . . . ? 
C24 C28 C27 C19 123.05(14) . . . . ? 
C21 C28 C27 C29 -170.62(15) . . . . ? 
C24 C28 C27 C29 2.99(15) . . . . ? 
C21 C28 C27 C22 68.4(2) . . . . ? 
C24 C28 C27 C22 -118.03(14) . . . . ? 
O2 C29 C27 C28 173.43(14) . . . . ? 
N2 C29 C27 C28 -4.71(14) . . . . ? 
O2 C29 C27 C19 49.39(19) . . . . ? 
N2 C29 C27 C19 -128.76(13) . . . . ? 
O2 C29 C27 C22 -60.57(19) . . . . ? 
N2 C29 C27 C22 121.28(13) . . . . ? 
C21 C28 C24 C13 -2.2(2) . . . . ? 
C27 C28 C24 C13 -176.74(14) . . . . ? 
C21 C28 C24 N2 174.21(13) . . . . ? 
C27 C28 C24 N2 -0.34(16) . . . . ? 
C29 N2 C24 C13 173.19(15) . . . . ? 
C16 N2 C24 C13 -0.3(2) . . . . ? 
C29 N2 C24 C28 -2.95(17) . . . . ? 
C16 N2 C24 C28 -176.42(13) . . . . ? 
C17 C25 C23 C15 2.4(2) . . . . ? 
C22 C25 C23 C15 178.08(15) . . . . ? 
C12 O3 C22 C25 149.34(12) . . . . ? 
C12 O3 C22 C20 -99.43(13) . . . . ? 
C12 O3 C22 C27 19.94(15) . . . . ? 
C23 C25 C22 O3 -58.4(2) . . . . ? 
C17 C25 C22 O3 117.61(14) . . . . ? 
C23 C25 C22 C20 -173.48(16) . . . . ? 
C17 C25 C22 C20 2.55(15) . . . . ? 
C23 C25 C22 C27 63.5(2) . . . . ? 
C17 C25 C22 C27 -120.43(14) . . . . ? 
C28 C27 C22 O3 -160.23(12) . . . . ? 
C19 C27 C22 O3 -33.27(13) . . . . ? 
C29 C27 C22 O3 83.06(13) . . . . ? 
C28 C27 C22 C25 74.82(17) . . . . ? 
C19 C27 C22 C25 -158.22(13) . . . . ? 
C29 C27 C22 C25 -41.90(17) . . . . ? 
C28 C27 C22 C20 -43.23(17) . . . . ? 
C19 C27 C22 C20 83.73(14) . . . . ? 
C29 C27 C22 C20 -159.95(12) . . . . ? 
C24 C28 C21 C14 1.8(2) . . . . ? 
C27 C28 C21 C14 174.86(14) . . . . ? 
O3 C22 C20 O1 56.94(19) . . . . ? 
C25 C22 C20 O1 174.23(15) . . . . ? 
C27 C22 C20 O1 -58.3(2) . . . . ? 
O3 C22 C20 N1 -120.56(13) . . . . ? 
C25 C22 C20 N1 -3.27(15) . . . . ? 
C27 C22 C20 N1 124.24(13) . . . . ? 
C28 C27 C19 C12 162.37(12) . . . . ? 
C29 C27 C19 C12 -82.03(14) . . . . ? 
C22 C27 C19 C12 34.34(14) . . . . ? 
O1 C20 N1 C17 -174.62(16) . . . . ? 
C22 C20 N1 C17 2.87(17) . . . . ? 
O1 C20 N1 C1 -4.9(3) . . . . ? 
C22 C20 N1 C1 172.63(16) . . . . ? 
C23 C25 C17 C9 -2.2(2) . . . . ? 
C22 C25 C17 C9 -178.76(15) . . . . ? 
C23 C25 C17 N1 175.52(14) . . . . ? 
C22 C25 C17 N1 -1.06(18) . . . . ? 
C20 N1 C17 C9 176.30(17) . . . . ? 
C1 N1 C17 C9 6.7(3) . . . . ? 
C20 N1 C17 C25 -1.21(19) . . . . ? 
C1 N1 C17 C25 -170.85(16) . . . . ? 
C29 N2 C16 C26 110.12(16) . . . . ? 
C24 N2 C16 C26 -77.21(18) . . . . ? 
C11 C26 C16 N2 106.68(17) . . . . ? 
C10 C26 C16 N2 -72.29(19) . . . . ? 
C25 C23 C15 C6 -0.8(2) . . . . ? 
C28 C21 C14 C8 -0.2(2) . . . . ? 
C28 C24 C13 C8 0.8(2) . . . . ? 
N2 C24 C13 C8 -174.87(15) . . . . ? 
C22 O3 C12 C7 124.82(14) . . . . ? 
C22 O3 C12 C19 2.26(16) . . . . ? 
C27 C19 C12 O3 -24.05(15) . . . . ? 
C27 C19 C12 C7 -145.06(14) . . . . ? 
C10 C26 C11 C4 2.0(2) . . . . ? 
C16 C26 C11 C4 -176.96(15) . . . . ? 
C11 C26 C10 C2 -2.2(3) . . . . ? 
C16 C26 C10 C2 176.83(15) . . . . ? 
C25 C17 C9 C6 0.3(3) . . . . ? 
N1 C17 C9 C6 -176.98(17) . . . . ? 
C21 C14 C8 C13 -1.2(3) . . . . ? 
C24 C13 C8 C14 0.9(3) . . . . ? 
O3 C12 C7 C3 125.5(2) . . . . ? 
C19 C12 C7 C3 -116.5(2) . . . . ? 
C23 C15 C6 C9 -1.1(3) . . . . ? 
C17 C9 C6 C15 1.4(3) . . . . ? 
C2 C5 C4 C11 -0.4(3) . . . . ? 
C26 C11 C4 C5 -0.7(3) . . . . ? 
C4 C5 C2 C10 0.3(3) . . . . ? 
C26 C10 C2 C5 1.0(3) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              25.68 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.161 
_refine_diff_density_min   -0.220 
_refine_diff_density_rms    0.043 
