  
data_AA0303 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C33 H44 N2 O6' 
_chemical_formula_weight          564.70 
  
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    P2(1) 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
  
_cell_length_a                    11.8756(11) 
_cell_length_b                    7.0112(5) 
_cell_length_c                    20.7657(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  104.975(5) 
_cell_angle_gamma                 90.00 
_cell_volume                      1670.3(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     23 
_cell_measurement_theta_min       11.07 
_cell_measurement_theta_max       24.90 
  
_exptl_crystal_description        needles 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           0.80 
_exptl_crystal_size_mid           0.17 
_exptl_crystal_size_min           0.13 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.123 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              608 
_exptl_absorpt_coefficient_mu     0.619 
_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       293(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker P4' 
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             3325 
_diffrn_reflns_av_R_equivalents   0.0341 
_diffrn_reflns_av_sigmaI/netI     0.0358 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          2.20 
_diffrn_reflns_theta_max          65.98 
_reflns_number_total              3164 
_reflns_number_gt                 2838 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker XSCANS' 
_computing_cell_refinement        'Bruker XSCANS' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_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.

 Results of chirality/polarity tests
 _refine_ls_R_factor_obs+         0.0510
 _refine_ls_wR_factor_obs+        0.1403
 _refine_ls_abs_structure_Flack+  1.1(9)
 _refine_ls_R_factor_obs-         0.0510
 _refine_ls_wR_factor_obs-        0.1402
 _refine_ls_abs_structure_Flack-  0.0(9)
; 
  
_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)+(0.0913P)²+0.1016P] 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        0.022(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.2(4) 
_refine_ls_number_reflns          3164 
_refine_ls_number_parameters      422 
_refine_ls_number_restraints      644 
_refine_ls_R_factor_all           0.0572 
_refine_ls_R_factor_gt            0.0510 
_refine_ls_wR_factor_ref          0.1456 
_refine_ls_wR_factor_gt           0.1403 
_refine_ls_goodness_of_fit_ref    1.064 
_refine_ls_restrained_S_all       1.231 
_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 
N1 N 1.1851(3) -0.2300(5) 0.28275(14) 0.0615(8) Uani 1 1 d . A . 
C2 C 1.1348(3) -0.0410(6) 0.27139(18) 0.0617(9) Uani 1 1 d . . . 
H2A H 1.1833 0.0554 0.2573 0.074 Uiso 1 1 calc R . . 
C3 C 1.0597(4) 0.0304(8) 0.31407(19) 0.0745(11) Uani 1 1 d . . . 
H3A H 1.0652 0.1644 0.3261 0.089 Uiso 1 1 calc R . . 
H3B H 1.0457 -0.0545 0.3480 0.089 Uiso 1 1 calc R . . 
C4 C 1.0056(3) -0.0199(7) 0.24252(17) 0.0615(9) Uani 1 1 d . . . 
H4A H 0.9615 -0.1396 0.2354 0.074 Uiso 1 1 calc R . . 
C5 C 0.9612(3) 0.1326(7) 0.19110(17) 0.0615(9) Uani 1 1 d . . . 
H5A H 0.9507 0.0782 0.1470 0.074 Uiso 1 1 calc R . . 
H5B H 1.0191 0.2329 0.1964 0.074 Uiso 1 1 calc R . . 
C6 C 0.8452(3) 0.2195(6) 0.19662(16) 0.0558(8) Uani 1 1 d . B . 
H6A H 0.7921 0.1165 0.2012 0.067 Uiso 1 1 calc R . . 
C7 C 1.2010(5) -0.3360(8) 0.2286(2) 0.0779(13) Uani 1 1 d D . . 
O7 O 1.2754(7) -0.4617(11) 0.2330(2) 0.127(3) Uani 0.769(9) 1 d PDU A 1 
O8 O 1.1459(5) -0.2576(10) 0.17197(17) 0.0748(14) Uani 0.769(9) 1 d PD A 1 
C9 C 1.1665(5) -0.3146(11) 0.1078(4) 0.078(6) Uani 0.769(9) 1 d PD A 1 
C10 C 1.0864(7) -0.1829(16) 0.0597(3) 0.112(3) Uani 0.769(9) 1 d PDU A 1 
H10A H 1.1036 -0.0532 0.0736 0.169 Uiso 0.769(9) 1 calc PR A 1 
H10B H 1.0070 -0.2113 0.0590 0.169 Uiso 0.769(9) 1 calc PR A 1 
H10C H 1.0975 -0.2002 0.0159 0.169 Uiso 0.769(9) 1 calc PR A 1 
C11 C 1.1266(12) -0.5214(15) 0.0926(4) 0.149(5) Uani 0.769(9) 1 d PDU A 1 
H11A H 1.1700 -0.6032 0.1273 0.223 Uiso 0.769(9) 1 calc PR A 1 
H11B H 1.1396 -0.5591 0.0507 0.223 Uiso 0.769(9) 1 calc PR A 1 
H11C H 1.0450 -0.5313 0.0904 0.223 Uiso 0.769(9) 1 calc PR A 1 
C12 C 1.2891(5) -0.2909(19) 0.1072(3) 0.117(4) Uani 0.769(9) 1 d PDU A 1 
H12A H 1.3103 -0.1588 0.1135 0.176 Uiso 0.769(9) 1 calc PR A 1 
H12B H 1.2994 -0.3334 0.0651 0.176 Uiso 0.769(9) 1 calc PR A 1 
H12C H 1.3376 -0.3651 0.1425 0.176 Uiso 0.769(9) 1 calc PR A 1 
O7' O 1.1795(15) -0.508(2) 0.2267(8) 0.085(5) Uiso 0.231(9) 1 d PD A 2 
O8' O 1.1910(17) -0.230(3) 0.1814(9) 0.075(5) Uiso 0.231(9) 1 d PD A 2 
C9' C 1.1705(15) -0.310(2) 0.1127(12) 0.10(3) Uiso 0.231(9) 1 d PD A 2 
C10' C 1.199(3) -0.130(3) 0.082(2) 0.18(2) Uiso 0.231(9) 1 d PD A 2 
H10D H 1.2306 -0.0387 0.1167 0.270 Uiso 0.231(9) 1 calc PR A 2 
H10E H 1.1297 -0.0786 0.0527 0.270 Uiso 0.231(9) 1 calc PR A 2 
H10F H 1.2556 -0.1554 0.0575 0.270 Uiso 0.231(9) 1 calc PR A 2 
C11' C 1.0481(16) -0.378(6) 0.083(2) 0.165(17) Uiso 0.231(9) 1 d PD A 2 
H11D H 0.9951 -0.2728 0.0790 0.247 Uiso 0.231(9) 1 calc PR A 2 
H11E H 1.0283 -0.4748 0.1105 0.247 Uiso 0.231(9) 1 calc PR A 2 
H11F H 1.0426 -0.4299 0.0391 0.247 Uiso 0.231(9) 1 calc PR A 2 
C12' C 1.259(3) -0.464(4) 0.114(2) 0.155(16) Uiso 0.231(9) 1 d PD A 2 
H12D H 1.3347 -0.4080 0.1207 0.232 Uiso 0.231(9) 1 calc PR A 2 
H12E H 1.2391 -0.5337 0.0732 0.232 Uiso 0.231(9) 1 calc PR A 2 
H12F H 1.2597 -0.5497 0.1507 0.232 Uiso 0.231(9) 1 calc PR A 2 
C13 C 1.2497(3) -0.2745(6) 0.34852(17) 0.0591(8) Uani 1 1 d D . . 
O13 O 1.2813(7) -0.1518(8) 0.3904(2) 0.0853(17) Uani 0.821(12) 1 d PD A 1 
O14 O 1.2669(4) -0.4572(6) 0.3576(2) 0.0646(12) Uani 0.821(12) 1 d PD A 1 
C15 C 1.3583(4) -0.5309(7) 0.4151(3) 0.059(2) Uani 0.821(12) 1 d PDU A 1 
C16 C 1.3524(8) -0.7411(9) 0.4015(4) 0.109(3) Uani 0.821(12) 1 d PD A 1 
H16A H 1.2908 -0.7962 0.4176 0.163 Uiso 0.821(12) 1 calc PR A 1 
H16B H 1.4252 -0.7991 0.4239 0.163 Uiso 0.821(12) 1 calc PR A 1 
H16C H 1.3373 -0.7628 0.3544 0.163 Uiso 0.821(12) 1 calc PR A 1 
C17 C 1.4733(4) -0.4463(12) 0.4183(4) 0.089(2) Uani 0.821(12) 1 d PD A 1 
H17A H 1.4762 -0.3191 0.4358 0.134 Uiso 0.821(12) 1 calc PR A 1 
H17B H 1.4855 -0.4425 0.3744 0.134 Uiso 0.821(12) 1 calc PR A 1 
H17C H 1.5330 -0.5223 0.4469 0.134 Uiso 0.821(12) 1 calc PR A 1 
C18 C 1.3214(6) -0.4886(13) 0.4797(3) 0.091(2) Uani 0.821(12) 1 d PD A 1 
H18A H 1.2926 -0.3603 0.4783 0.137 Uiso 0.821(12) 1 calc PR A 1 
H18B H 1.3874 -0.5032 0.5174 0.137 Uiso 0.821(12) 1 calc PR A 1 
H18C H 1.2612 -0.5760 0.4835 0.137 Uiso 0.821(12) 1 calc PR A 1 
O13' O 1.2371(17) -0.194(3) 0.3942(10) 0.060(5) Uiso 0.179(12) 1 d PD A 2 
O14' O 1.3098(18) -0.429(3) 0.3455(8) 0.061(5) Uiso 0.179(12) 1 d PD A 2 
C15' C 1.3608(18) -0.528(3) 0.4101(11) 0.11(2) Uiso 0.179(12) 1 d PDU A 2 
C16' C 1.416(2) -0.687(4) 0.3804(13) 0.089(9) Uiso 0.179(12) 1 d PD A 2 
H16D H 1.4218 -0.6505 0.3368 0.133 Uiso 0.179(12) 1 calc PR A 2 
H16E H 1.3687 -0.7998 0.3769 0.133 Uiso 0.179(12) 1 calc PR A 2 
H16F H 1.4923 -0.7129 0.4084 0.133 Uiso 0.179(12) 1 calc PR A 2 
C17' C 1.453(2) -0.397(4) 0.4495(16) 0.104(12) Uiso 0.179(12) 1 d PD A 2 
H17D H 1.4172 -0.2887 0.4641 0.155 Uiso 0.179(12) 1 calc PR A 2 
H17E H 1.5022 -0.3551 0.4219 0.155 Uiso 0.179(12) 1 calc PR A 2 
H17F H 1.4997 -0.4638 0.4875 0.155 Uiso 0.179(12) 1 calc PR A 2 
C18' C 1.276(2) -0.598(4) 0.4474(15) 0.091(9) Uiso 0.179(12) 1 d PD A 2 
H18D H 1.2428 -0.4906 0.4645 0.136 Uiso 0.179(12) 1 calc PR A 2 
H18E H 1.3165 -0.6772 0.4838 0.136 Uiso 0.179(12) 1 calc PR A 2 
H18F H 1.2158 -0.6699 0.4179 0.136 Uiso 0.179(12) 1 calc PR A 2 
N19 N 0.8695(2) 0.3376(5) 0.25642(13) 0.0544(7) Uani 1 1 d . . . 
C20 C 0.8120(3) 0.3132(5) 0.30022(15) 0.0509(7) Uani 1 1 d . . . 
C21 C 0.9491(2) 0.5391(4) 0.37466(11) 0.0638(9) Uani 1 1 d G . . 
H21A H 0.9911 0.5459 0.3426 0.077 Uiso 1 1 calc R . . 
C22 C 0.9854(2) 0.6426(4) 0.43348(13) 0.0756(11) Uani 1 1 d G . . 
H22A H 1.0517 0.7186 0.4408 0.091 Uiso 1 1 calc R . . 
C23 C 0.9227(3) 0.6323(5) 0.48138(11) 0.0759(11) Uani 1 1 d G . . 
H23A H 0.9470 0.7015 0.5207 0.091 Uiso 1 1 calc R . . 
C24 C 0.8237(2) 0.5186(5) 0.47046(11) 0.0743(12) Uani 1 1 d G . . 
H24A H 0.7817 0.5118 0.5025 0.089 Uiso 1 1 calc R . . 
C25 C 0.78735(19) 0.4151(4) 0.41163(12) 0.0625(9) Uani 1 1 d G . . 
H25A H 0.7211 0.3391 0.4043 0.075 Uiso 1 1 calc R . . 
C26 C 0.8501(2) 0.4254(4) 0.36373(9) 0.0529(7) Uani 1 1 d G . . 
C27 C 0.7291(2) 0.0009(4) 0.32447(16) 0.0813(12) Uani 1 1 d G . . 
H27A H 0.8033 -0.0358 0.3486 0.098 Uiso 1 1 calc R . . 
C28 C 0.6353(3) -0.1222(4) 0.3190(2) 0.1013(18) Uani 1 1 d G . . 
H28A H 0.6468 -0.2412 0.3395 0.122 Uiso 1 1 calc R . . 
C29 C 0.5244(3) -0.0675(6) 0.2830(2) 0.105(2) Uani 1 1 d G . . 
H29A H 0.4617 -0.1498 0.2793 0.126 Uiso 1 1 calc R . . 
C30 C 0.50730(19) 0.1103(7) 0.25240(19) 0.111(2) Uani 1 1 d G . . 
H30A H 0.4331 0.1470 0.2283 0.133 Uiso 1 1 calc R . . 
C31 C 0.6011(2) 0.2334(5) 0.25786(16) 0.0851(14) Uani 1 1 d G . . 
H31A H 0.5896 0.3524 0.2374 0.102 Uiso 1 1 calc R . . 
C32 C 0.71195(19) 0.1787(4) 0.29389(14) 0.0575(8) Uani 1 1 d G . . 
C33 C 0.7900(3) 0.3342(7) 0.13469(17) 0.0632(9) Uani 1 1 d D . . 
O33 O 0.7950(5) 0.2887(9) 0.07984(15) 0.1026(19) Uani 0.945(9) 1 d PD B 1 
O34 O 0.7318(6) 0.4833(8) 0.14789(19) 0.064(3) Uani 0.945(9) 1 d PD B 1 
C35 C 0.6639(4) 0.6108(7) 0.0953(2) 0.069(6) Uani 0.945(9) 1 d PD B 1 
C36 C 0.6139(5) 0.7527(9) 0.1358(3) 0.0931(18) Uani 0.945(9) 1 d PDU B 1 
H36A H 0.5644 0.6871 0.1585 0.140 Uiso 0.945(9) 1 calc PR B 1 
H36B H 0.5693 0.8473 0.1066 0.140 Uiso 0.945(9) 1 calc PR B 1 
H36C H 0.6764 0.8135 0.1680 0.140 Uiso 0.945(9) 1 calc PR B 1 
C37 C 0.5680(5) 0.4981(10) 0.0496(3) 0.100(2) Uani 0.945(9) 1 d PDU B 1 
H37A H 0.6012 0.4080 0.0249 0.149 Uiso 0.945(9) 1 calc PR B 1 
H37B H 0.5172 0.5832 0.0191 0.149 Uiso 0.945(9) 1 calc PR B 1 
H37C H 0.5243 0.4312 0.0754 0.149 Uiso 0.945(9) 1 calc PR B 1 
C38 C 0.7421(6) 0.7098(11) 0.0596(4) 0.111(2) Uani 0.945(9) 1 d PDU B 1 
H38A H 0.7735 0.6180 0.0347 0.166 Uiso 0.945(9) 1 calc PR B 1 
H38B H 0.8047 0.7711 0.0916 0.166 Uiso 0.945(9) 1 calc PR B 1 
H38C H 0.6982 0.8036 0.0298 0.166 Uiso 0.945(9) 1 calc PR B 1 
O33' O 0.739(6) 0.234(9) 0.088(3) 0.075(17) Uiso 0.055(9) 1 d PD B 2 
O34' O 0.741(9) 0.495(8) 0.149(3) 0.06(5) Uiso 0.055(9) 1 d PD B 2 
C35' C 0.664(2) 0.610(4) 0.0953(15) 0.04(6) Uiso 0.055(9) 1 d PD B 2 
C36' C 0.688(7) 0.810(4) 0.121(3) 0.076(19) Uiso 0.055(9) 1 d PDU B 2 
H36D H 0.6448 0.8351 0.1532 0.114 Uiso 0.055(9) 1 calc PR B 2 
H36E H 0.6659 0.8983 0.0849 0.114 Uiso 0.055(9) 1 calc PR B 2 
H36F H 0.7702 0.8236 0.1420 0.114 Uiso 0.055(9) 1 calc PR B 2 
C37' C 0.540(4) 0.554(14) 0.089(5) 0.13(3) Uiso 0.055(9) 1 d PDU B 2 
H37D H 0.5215 0.4418 0.0616 0.201 Uiso 0.055(9) 1 calc PR B 2 
H37E H 0.4892 0.6565 0.0680 0.201 Uiso 0.055(9) 1 calc PR B 2 
H37F H 0.5284 0.5291 0.1320 0.201 Uiso 0.055(9) 1 calc PR B 2 
C38' C 0.699(8) 0.582(12) 0.031(3) 0.10(2) Uiso 0.055(9) 1 d PDU B 2 
H38D H 0.7143 0.4490 0.0259 0.145 Uiso 0.055(9) 1 calc PR B 2 
H38E H 0.7679 0.6547 0.0325 0.145 Uiso 0.055(9) 1 calc PR B 2 
H38F H 0.6368 0.6234 -0.0055 0.145 Uiso 0.055(9) 1 calc PR B 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 
N1 C7 1.401(5) . ? 
N1 C13 1.417(4) . ? 
N1 C2 1.447(5) . ? 
C2 C3 1.497(5) . ? 
C2 C4 1.504(5) . ? 
C3 C4 1.501(5) . ? 
C4 C5 1.507(5) . ? 
C5 C6 1.537(5) . ? 
C6 N19 1.458(5) . ? 
C6 C33 1.515(5) . ? 
C7 O8' 1.212(19) . ? 
C7 O7' 1.229(14) . ? 
C7 O7 1.234(7) . ? 
C7 O8 1.310(6) . ? 
O8 C9 1.470(7) . ? 
C9 C12 1.468(7) . ? 
C9 C10 1.505(9) . ? 
C9 C11 1.532(10) . ? 
O8' C9' 1.49(2) . ? 
C9' C10' 1.495(16) . ? 
C9' C12' 1.500(16) . ? 
C9' C11' 1.503(16) . ? 
C13 O13' 1.15(2) . ? 
C13 O13 1.213(6) . ? 
C13 O14 1.303(6) . ? 
C13 O14' 1.310(17) . ? 
O14 C15 1.483(5) . ? 
C15 C17 1.474(7) . ? 
C15 C16 1.499(8) . ? 
C15 C18 1.544(7) . ? 
O14' C15' 1.49(2) . ? 
C15' C18' 1.499(16) . ? 
C15' C17' 1.501(16) . ? 
C15' C16' 1.504(17) . ? 
N19 C20 1.282(4) . ? 
C20 C32 1.496(4) . ? 
C20 C26 1.501(4) . ? 
C21 C22 1.3900 . ? 
C21 C26 1.3900 . ? 
C22 C23 1.3900 . ? 
C23 C24 1.3900 . ? 
C24 C25 1.3900 . ? 
C25 C26 1.3900 . ? 
C27 C28 1.3900 . ? 
C27 C32 1.3900 . ? 
C28 C29 1.3900 . ? 
C29 C30 1.3900 . ? 
C30 C31 1.3900 . ? 
C31 C32 1.3900 . ? 
C33 O33 1.199(5) . ? 
C33 O33' 1.228(19) . ? 
C33 O34 1.320(6) . ? 
C33 O34' 1.34(5) . ? 
O34 C35 1.478(5) . ? 
C35 C38 1.500(7) . ? 
C35 C37 1.506(6) . ? 
C35 C36 1.519(7) . ? 
O34' C35' 1.48(2) . ? 
C35' C37' 1.502(17) . ? 
C35' C36' 1.502(17) . ? 
C35' C38' 1.503(17) . ? 
  
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 
C7 N1 C13 120.3(3) . . ? 
C7 N1 C2 119.4(3) . . ? 
C13 N1 C2 117.1(3) . . ? 
N1 C2 C3 119.6(4) . . ? 
N1 C2 C4 119.4(4) . . ? 
C3 C2 C4 60.0(3) . . ? 
C2 C3 C4 60.2(2) . . ? 
C3 C4 C2 59.8(2) . . ? 
C3 C4 C5 121.1(4) . . ? 
C2 C4 C5 119.1(3) . . ? 
C4 C5 C6 112.6(3) . . ? 
N19 C6 C33 111.6(3) . . ? 
N19 C6 C5 107.7(3) . . ? 
C33 C6 C5 110.3(3) . . ? 
O8' C7 O7' 126.7(12) . . ? 
O8' C7 O7 114.6(10) . . ? 
O7' C7 O7 56.1(8) . . ? 
O8' C7 O8 25.0(8) . . ? 
O7' C7 O8 109.3(9) . . ? 
O7 C7 O8 123.2(5) . . ? 
O8' C7 N1 108.6(9) . . ? 
O7' C7 N1 118.4(9) . . ? 
O7 C7 N1 124.2(4) . . ? 
O8 C7 N1 111.0(4) . . ? 
C7 O8 C9 122.5(5) . . ? 
C12 C9 O8 112.0(6) . . ? 
C12 C9 C10 112.5(6) . . ? 
O8 C9 C10 102.1(5) . . ? 
C12 C9 C11 111.1(8) . . ? 
O8 C9 C11 109.2(6) . . ? 
C10 C9 C11 109.6(7) . . ? 
C7 O8' C9' 119.9(16) . . ? 
O8' C9' C10' 94.9(19) . . ? 
O8' C9' C12' 107.9(19) . . ? 
C10' C9' C12' 112.7(15) . . ? 
O8' C9' C11' 115(2) . . ? 
C10' C9' C11' 113.2(15) . . ? 
C12' C9' C11' 112.3(14) . . ? 
O13' C13 O13 30.5(9) . . ? 
O13' C13 O14 114.4(11) . . ? 
O13 C13 O14 125.8(4) . . ? 
O13' C13 O14' 129.6(13) . . ? 
O13 C13 O14' 123.4(8) . . ? 
O14 C13 O14' 29.0(9) . . ? 
O13' C13 N1 122.4(11) . . ? 
O13 C13 N1 121.7(4) . . ? 
O14 C13 N1 112.4(4) . . ? 
O14' C13 N1 107.6(7) . . ? 
C13 O14 C15 120.9(4) . . ? 
C17 C15 O14 111.9(5) . . ? 
C17 C15 C16 113.7(6) . . ? 
O14 C15 C16 101.7(4) . . ? 
C17 C15 C18 110.5(5) . . ? 
O14 C15 C18 108.6(4) . . ? 
C16 C15 C18 110.0(6) . . ? 
C13 O14' C15' 116.2(14) . . ? 
O14' C15' C18' 116.4(19) . . ? 
O14' C15' C17' 106.0(18) . . ? 
C18' C15' C17' 114.3(14) . . ? 
O14' C15' C16' 95.4(16) . . ? 
C18' C15' C16' 113.0(15) . . ? 
C17' C15' C16' 110.0(14) . . ? 
C20 N19 C6 120.3(3) . . ? 
N19 C20 C32 125.3(3) . . ? 
N19 C20 C26 117.3(3) . . ? 
C32 C20 C26 117.3(2) . . ? 
C22 C21 C26 120.0 . . ? 
C23 C22 C21 120.0 . . ? 
C24 C23 C22 120.0 . . ? 
C23 C24 C25 120.0 . . ? 
C26 C25 C24 120.0 . . ? 
C25 C26 C21 120.0 . . ? 
C25 C26 C20 120.42(18) . . ? 
C21 C26 C20 119.58(18) . . ? 
C28 C27 C32 120.0 . . ? 
C27 C28 C29 120.0 . . ? 
C30 C29 C28 120.0 . . ? 
C31 C30 C29 120.0 . . ? 
C30 C31 C32 120.0 . . ? 
C31 C32 C27 120.0 . . ? 
C31 C32 C20 119.6(2) . . ? 
C27 C32 C20 120.4(2) . . ? 
O33 C33 O33' 39(4) . . ? 
O33 C33 O34 124.4(4) . . ? 
O33' C33 O34 116(3) . . ? 
O33 C33 O34' 125(3) . . ? 
O33' C33 O34' 121(4) . . ? 
O34 C33 O34' 6(5) . . ? 
O33 C33 C6 123.2(4) . . ? 
O33' C33 C6 113(3) . . ? 
O34 C33 C6 112.3(3) . . ? 
O34' C33 C6 112(2) . . ? 
C33 O34 C35 122.7(4) . . ? 
O34 C35 C38 110.8(5) . . ? 
O34 C35 C37 109.2(5) . . ? 
C38 C35 C37 113.3(5) . . ? 
O34 C35 C36 101.8(4) . . ? 
C38 C35 C36 110.6(5) . . ? 
C37 C35 C36 110.7(4) . . ? 
C33 O34' C35' 120(4) . . ? 
O34' C35' C37' 109(3) . . ? 
O34' C35' C36' 102(3) . . ? 
C37' C35' C36' 111.6(16) . . ? 
O34' C35' C38' 110(3) . . ? 
C37' C35' C38' 111.9(16) . . ? 
C36' C35' C38' 111.6(16) . . ? 
  
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              65.98 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.193 
_refine_diff_density_min   -0.167 
_refine_diff_density_rms    0.033 
  
#===END
