data_WG_Lysi
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C17 H21 N O6' 
_chemical_formula_sum 
 'C17 H21 N O6' 
_chemical_formula_weight          335.35 
  
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            Triclinic 
_symmetry_space_group_name_H-M    P1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
  
_cell_length_a                    4.950(1) 
_cell_length_b                    5.1931(9) 
_cell_length_c                    33.200(7) 
_cell_angle_alpha                 91.997(10) 
_cell_angle_beta                  92.826(11) 
_cell_angle_gamma                 90.042(13) 
_cell_volume                      851.9(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     1244 
_cell_measurement_theta_min       2.67 
_cell_measurement_theta_max       49.10 
  
_exptl_crystal_description        plate 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.74 
_exptl_crystal_size_mid           0.37 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.307 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              356 
_exptl_absorpt_coefficient_mu     0.831 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.5784 
_exptl_absorpt_correction_T_max   0.9836 
_exptl_absorpt_process_details    'SADABS V2.10, Sheldrick 2003' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       173(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   '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             3084 
_diffrn_reflns_av_R_equivalents   0.0174 
_diffrn_reflns_av_sigmaI/netI     0.0426 
_diffrn_reflns_limit_h_min        -4 
_diffrn_reflns_limit_h_max        4 
_diffrn_reflns_limit_k_min        -4 
_diffrn_reflns_limit_k_max        5 
_diffrn_reflns_limit_l_min        -33 
_diffrn_reflns_limit_l_max        33 
_diffrn_reflns_theta_min          1.33 
_diffrn_reflns_theta_max          51.49 
_reflns_number_total              2241 
_reflns_number_gt                 1989 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_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 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^)+(0.1184P)^2^+2.1021P] 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      SHELXL 
_refine_ls_extinction_coef        0.0019(10) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.2(7) 
_refine_ls_number_reflns          2241 
_refine_ls_number_parameters      412 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.0856 
_refine_ls_R_factor_gt            0.0775 
_refine_ls_wR_factor_ref          0.2059 
_refine_ls_wR_factor_gt           0.1973 
_refine_ls_goodness_of_fit_ref    1.037 
_refine_ls_restrained_S_all       1.036 
_refine_ls_shift/su_max           0.003 
_refine_ls_shift/su_mean          0.001 
  
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 0.9965(14) 0.9528(14) 0.3431(2) 0.035(2) Uani 1 1 d . . . 
H1 H 0.8547 1.0700 0.3538 0.043 Uiso 1 1 calc R . . 
C2 C 1.2079(14) 1.1127(14) 0.3263(2) 0.037(2) Uani 1 1 d . . . 
C3 C 0.8966(17) 1.1418(15) 0.2696(2) 0.050(2) Uani 1 1 d . . . 
H3 H 0.7722 1.2715 0.2817 0.060 Uiso 1 1 calc R . . 
C4 C 0.7930(19) 0.8898(15) 0.2772(2) 0.054(3) Uani 1 1 d . . . 
C5 C 0.916(2) 1.2006(19) 0.2260(2) 0.076(3) Uani 1 1 d . . . 
H5A H 1.0568 1.0933 0.2142 0.114 Uiso 1 1 calc R . . 
H5B H 0.9621 1.3828 0.2236 0.114 Uiso 1 1 calc R . . 
H5C H 0.7420 1.1641 0.2116 0.114 Uiso 1 1 calc R . . 
C6 C 1.0990(16) 0.7778(14) 0.3776(2) 0.040(2) Uani 1 1 d . . . 
H6A H 1.2246 0.6474 0.3667 0.048 Uiso 1 1 calc R . . 
H6B H 1.2001 0.8837 0.3986 0.048 Uiso 1 1 calc R . . 
C7 C 0.8692(15) 0.6439(13) 0.3961(2) 0.037(2) Uani 1 1 d . . . 
H7A H 0.7691 0.5384 0.3749 0.045 Uiso 1 1 calc R . . 
H7B H 0.7431 0.7754 0.4065 0.045 Uiso 1 1 calc R . . 
C8 C 0.9591(15) 0.4711(14) 0.4304(2) 0.036(2) Uani 1 1 d . . . 
H8A H 1.0955 0.3470 0.4208 0.043 Uiso 1 1 calc R . . 
H8B H 1.0446 0.5776 0.4528 0.043 Uiso 1 1 calc R . . 
C9 C 0.7226(16) 0.3263(15) 0.4454(2) 0.044(2) Uani 1 1 d . . . 
H9A H 0.5929 0.4508 0.4567 0.052 Uiso 1 1 calc R . . 
H9B H 0.6289 0.2312 0.4224 0.052 Uiso 1 1 calc R . . 
C10 C 0.6228(16) 0.0029(15) 0.4926(2) 0.041(2) Uani 1 1 d . A . 
C11 C 0.558(2) -0.3303(17) 0.5396(2) 0.058(3) Uani 1 1 d . A . 
H11A H 0.6434 -0.5015 0.5425 0.070 Uiso 1 1 calc R . . 
H11B H 0.3868 -0.3539 0.5232 0.070 Uiso 1 1 calc R . . 
C12 C 0.4981(18) -0.2180(14) 0.5809(2) 0.048(2) Uani 1 1 d . . . 
C13A C 0.271(4) -0.138(3) 0.5883(5) 0.050 Uiso 0.50 1 d P A 1 
H13A H 0.1378 -0.1407 0.5667 0.060 Uiso 0.50 1 calc PR A 1 
C14A C 0.194(4) -0.047(3) 0.6247(4) 0.050 Uiso 0.50 1 d P A 1 
H14A H 0.0116 0.0031 0.6281 0.060 Uiso 0.50 1 calc PR A 1 
C15A C 0.3876(18) -0.0271(16) 0.6577(2) 0.050 Uiso 0.50 1 d P A 1 
H15A H 0.3456 0.0499 0.6830 0.060 Uiso 0.50 1 calc PR A 1 
C16A C 0.642(4) -0.127(3) 0.6507(5) 0.050 Uiso 0.50 1 d P A 1 
H16A H 0.7721 -0.1314 0.6727 0.060 Uiso 0.50 1 calc PR A 1 
C17A C 0.712(4) -0.217(3) 0.6148(5) 0.050 Uiso 0.50 1 d P A 1 
H17A H 0.8899 -0.2780 0.6107 0.060 Uiso 0.50 1 calc PR A 1 
C13C C 0.405(4) 0.040(3) 0.5877(5) 0.050 Uiso 0.50 1 d P A 2 
H13C H 0.3753 0.1476 0.5654 0.060 Uiso 0.50 1 calc PR A 2 
C14C C 0.359(4) 0.131(3) 0.6243(5) 0.050 Uiso 0.50 1 d P A 2 
H14C H 0.3056 0.3056 0.6282 0.060 Uiso 0.50 1 calc PR A 2 
C15C C 0.3876(18) -0.0271(16) 0.6577(2) 0.050 Uiso 0.50 1 d P A 2 
H15C H 0.3427 0.0367 0.6837 0.060 Uiso 0.50 1 calc PR A 2 
C16C C 0.480(4) -0.272(3) 0.6526(5) 0.050 Uiso 0.50 1 d P A 2 
H16C H 0.5148 -0.3761 0.6753 0.060 Uiso 0.50 1 calc PR A 2 
C17C C 0.523(4) -0.368(3) 0.6134(5) 0.050 Uiso 0.50 1 d P A 2 
H17C H 0.5714 -0.5438 0.6096 0.060 Uiso 0.50 1 calc PR A 2 
N1 N 0.8059(13) 0.1442(11) 0.47628(17) 0.0393(17) Uani 1 1 d . . . 
H1A H 0.9778 0.1293 0.4839 0.047 Uiso 1 1 calc R . . 
O1 O 1.1691(11) 1.1891(10) 0.28817(17) 0.0535(17) Uani 1 1 d . . . 
O2 O 0.8686(11) 0.7799(9) 0.31240(15) 0.0488(16) Uani 1 1 d . . . 
O3 O 0.6506(18) 0.7621(13) 0.2533(2) 0.092(3) Uani 1 1 d . . . 
O4 O 1.4177(12) 1.1739(10) 0.34455(19) 0.0563(17) Uani 1 1 d . . . 
O5 O 0.3814(13) 0.0133(11) 0.48561(18) 0.0609(18) Uani 1 1 d . . . 
O6 O 0.7365(11) -0.1637(10) 0.51914(15) 0.0482(16) Uani 1 1 d . . . 
C1B C 0.4019(16) -0.1143(14) 1.0385(2) 0.037(2) Uani 1 1 d . . . 
H1B H 0.2526 -0.2324 1.0282 0.044 Uiso 1 1 calc R . . 
C2B C 0.6255(17) -0.2785(15) 1.0557(3) 0.044(2) Uani 1 1 d . . . 
C3B C 0.3427(19) -0.3171(16) 1.1119(2) 0.053(3) Uani 1 1 d . . . 
H3B H 0.2074 -0.4429 1.0994 0.063 Uiso 1 1 calc R . . 
C4B C 0.250(2) -0.0428(19) 1.1048(3) 0.067(3) Uani 1 1 d . . . 
C5B C 0.391(3) -0.365(2) 1.1571(3) 0.082(4) Uani 1 1 d . . . 
H5B1 H 0.4827 -0.5309 1.1604 0.123 Uiso 1 1 calc R . . 
H5B2 H 0.2175 -0.3683 1.1700 0.123 Uiso 1 1 calc R . . 
H5B3 H 0.5048 -0.2269 1.1697 0.123 Uiso 1 1 calc R . . 
C6B C 0.4769(16) 0.0502(15) 1.0041(2) 0.042(2) Uani 1 1 d . . . 
H6B1 H 0.5579 -0.0605 0.9831 0.050 Uiso 1 1 calc R . . 
H6B2 H 0.6149 0.1781 1.0141 0.050 Uiso 1 1 calc R . . 
C7B C 0.2351(19) 0.1902(16) 0.9856(2) 0.049(2) Uani 1 1 d . . . 
H7B1 H 0.1520 0.2974 1.0069 0.059 Uiso 1 1 calc R . . 
H7B2 H 0.0989 0.0616 0.9752 0.059 Uiso 1 1 calc R . . 
C8B C 0.3065(16) 0.3618(15) 0.9514(2) 0.039(2) Uani 1 1 d . . . 
H8B1 H 0.4479 0.4872 0.9611 0.047 Uiso 1 1 calc R . . 
H8B2 H 0.3787 0.2552 0.9291 0.047 Uiso 1 1 calc R . . 
C9B C 0.0569(16) 0.5038(15) 0.9363(2) 0.040(2) Uani 1 1 d . . . 
H9B1 H -0.0798 0.3769 0.9255 0.048 Uiso 1 1 calc R . . 
H9B2 H -0.0207 0.6001 0.9592 0.048 Uiso 1 1 calc R . . 
C10B C -0.0865(19) 0.7937(16) 0.8832(3) 0.057(3) Uani 1 1 d . . . 
C11B C -0.2005(16) 1.0797(15) 0.8320(2) 0.040 Uiso 1 1 d . . . 
H11C H -0.2817 1.2167 0.8490 0.048 Uiso 1 1 calc R . . 
H11D H -0.3449 0.9580 0.8221 0.048 Uiso 1 1 calc R . . 
C12B C -0.067(2) 1.1943(18) 0.7972(3) 0.068(3) Uani 1 1 d . . . 
C13B C -0.159(3) 1.192(3) 0.7567(4) 0.131(5) Uani 1 1 d . . . 
H13B H -0.2947 1.0727 0.7471 0.158 Uiso 1 1 calc R . . 
C14B C -0.053(2) 1.364(2) 0.7302(3) 0.078(4) Uani 1 1 d . . . 
H14B H -0.1129 1.3567 0.7026 0.094 Uiso 1 1 calc R . . 
C15B C 0.124(3) 1.532(3) 0.7426(4) 0.120(5) Uani 1 1 d . . . 
H15B H 0.1870 1.6552 0.7248 0.144 Uiso 1 1 calc R . . 
C16B C 0.221(4) 1.531(4) 0.7820(5) 0.190(8) Uani 1 1 d . . . 
H16B H 0.3564 1.6506 0.7916 0.228 Uiso 1 1 calc R . . 
C17B C 0.122(3) 1.3541(19) 0.8074(3) 0.081(4) Uani 1 1 d . . . 
H17B H 0.1982 1.3511 0.8342 0.097 Uiso 1 1 calc R . . 
N1B N 0.1139(14) 0.6860(12) 0.9044(2) 0.0445(19) Uani 1 1 d . . . 
H1BN H 0.2825 0.7230 0.8995 0.053 Uiso 1 1 calc R . . 
O1B O 0.2940(11) 0.0541(9) 1.06926(15) 0.0468(15) Uani 1 1 d . . . 
O2B O 0.6044(12) -0.3498(11) 1.09330(18) 0.0575(18) Uani 1 1 d . . . 
O3B O 0.1109(17) 0.0733(12) 1.1285(2) 0.086(2) Uani 1 1 d . . . 
O4B O 0.8175(13) -0.3425(12) 1.0368(2) 0.0653(19) Uani 1 1 d . . . 
O5B O -0.3247(16) 0.7621(18) 0.8888(3) 0.130(3) Uani 1 1 d . . . 
O6B O 0.0093(12) 0.9459(12) 0.85499(18) 0.0660(19) 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 0.020(5) 0.040(4) 0.046(4) -0.001(4) -0.005(4) -0.007(3) 
C2 0.013(5) 0.038(4) 0.059(5) -0.001(4) 0.007(4) 0.004(4) 
C3 0.046(6) 0.044(5) 0.058(5) 0.001(4) -0.001(4) -0.007(4) 
C4 0.073(7) 0.034(5) 0.052(5) 0.003(4) -0.011(5) -0.004(5) 
C5 0.121(9) 0.069(7) 0.038(5) 0.017(5) 0.012(5) 0.008(6) 
C6 0.039(5) 0.035(4) 0.047(4) 0.003(4) 0.000(4) 0.002(4) 
C7 0.040(5) 0.032(4) 0.039(4) 0.007(3) -0.009(4) 0.007(4) 
C8 0.020(5) 0.037(4) 0.049(4) -0.002(4) -0.012(4) 0.003(3) 
C9 0.032(5) 0.044(5) 0.055(5) 0.008(4) -0.004(4) 0.006(4) 
C10 0.008(5) 0.057(5) 0.057(5) 0.016(4) -0.007(4) 0.007(4) 
C11 0.081(7) 0.045(5) 0.051(5) 0.008(4) 0.020(5) -0.017(5) 
C12 0.073(6) 0.041(5) 0.031(4) 0.004(4) 0.014(4) -0.016(4) 
N1 0.034(4) 0.043(4) 0.042(3) 0.012(3) 0.002(3) 0.010(3) 
O1 0.057(4) 0.040(3) 0.066(3) 0.017(3) 0.021(3) 0.004(3) 
O2 0.058(4) 0.037(3) 0.051(3) 0.007(3) -0.008(3) -0.010(3) 
O3 0.147(7) 0.058(4) 0.068(4) 0.014(3) -0.032(5) -0.005(5) 
O4 0.035(4) 0.042(3) 0.095(4) 0.017(3) 0.016(3) 0.008(3) 
O5 0.054(5) 0.060(4) 0.070(4) 0.009(3) 0.003(3) 0.002(3) 
O6 0.055(4) 0.048(3) 0.043(3) 0.011(3) 0.002(3) -0.001(3) 
C1B 0.032(5) 0.032(4) 0.045(4) 0.000(3) 0.001(4) 0.006(4) 
C2B 0.036(6) 0.027(4) 0.067(6) -0.004(4) -0.005(5) 0.003(4) 
C3B 0.070(7) 0.043(5) 0.046(5) 0.005(4) 0.004(4) 0.001(5) 
C4B 0.096(8) 0.050(6) 0.054(5) -0.007(5) 0.013(5) 0.010(6) 
C5B 0.128(10) 0.074(7) 0.045(5) 0.025(5) 0.005(6) 0.013(7) 
C6B 0.028(5) 0.039(5) 0.059(5) 0.004(4) 0.011(4) 0.000(4) 
C7B 0.059(6) 0.047(5) 0.043(4) 0.011(4) 0.009(4) 0.012(4) 
C8B 0.023(5) 0.043(5) 0.050(4) 0.003(4) 0.001(4) -0.002(4) 
C9B 0.025(5) 0.041(5) 0.054(5) 0.008(4) 0.008(4) 0.005(4) 
C10B 0.036(6) 0.061(6) 0.077(5) 0.046(5) -0.003(5) 0.021(5) 
C12B 0.047(7) 0.052(6) 0.107(7) 0.046(5) -0.006(6) 0.005(5) 
C13B 0.155(14) 0.113(9) 0.122(9) 0.067(8) -0.082(9) -0.049(9) 
C14B 0.126(10) 0.064(7) 0.044(5) 0.007(5) -0.006(6) 0.044(7) 
C15B 0.130(12) 0.141(12) 0.091(8) 0.058(8) -0.020(8) -0.060(10) 
C16B 0.24(2) 0.193(15) 0.134(11) 0.100(10) -0.100(11) -0.113(15) 
C17B 0.148(11) 0.047(6) 0.052(5) 0.026(5) 0.025(6) 0.011(7) 
N1B 0.034(4) 0.037(4) 0.064(4) 0.008(3) 0.012(3) -0.005(3) 
O1B 0.068(4) 0.034(3) 0.040(3) 0.007(2) 0.012(3) 0.006(3) 
O2B 0.048(4) 0.052(4) 0.072(4) 0.022(3) -0.014(3) -0.001(3) 
O3B 0.158(7) 0.038(4) 0.065(4) 0.006(3) 0.038(4) 0.018(4) 
O4B 0.036(4) 0.055(4) 0.105(5) 0.021(3) 0.004(4) 0.002(3) 
O5B 0.020(5) 0.190(8) 0.191(7) 0.140(6) 0.013(4) 0.013(4) 
O6B 0.023(4) 0.095(5) 0.083(4) 0.054(4) -0.007(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 O2 1.456(9) . ? 
C1 C2 1.479(10) . ? 
C1 C6 1.552(10) . ? 
C2 O4 1.212(9) . ? 
C2 O1 1.344(9) . ? 
C3 C4 1.440(11) . ? 
C3 O1 1.472(10) . ? 
C3 C5 1.498(11) . ? 
C4 O3 1.215(11) . ? 
C4 O2 1.354(10) . ? 
C6 C7 1.501(10) . ? 
C7 C8 1.523(10) . ? 
C8 C9 1.505(10) . ? 
C9 N1 1.464(9) . ? 
C10 O5 1.208(9) . ? 
C10 N1 1.315(10) . ? 
C10 O6 1.358(9) . ? 
C11 O6 1.446(10) . ? 
C11 C12 1.513(11) . ? 
C12 C13A 1.234(19) . ? 
C12 C17C 1.354(18) . ? 
C12 C13C 1.43(2) . ? 
C12 C17A 1.51(2) . ? 
C13A C14A 1.35(2) . ? 
C14A C15A 1.423(18) . ? 
C15A C16A 1.390(19) . ? 
C16A C17A 1.33(2) . ? 
C13C C14C 1.32(2) . ? 
C16C C17C 1.41(2) . ? 
C1B O1B 1.443(9) . ? 
C1B C2B 1.500(11) . ? 
C1B C6B 1.510(11) . ? 
C2B O4B 1.205(10) . ? 
C2B O2B 1.323(10) . ? 
C3B O2B 1.470(11) . ? 
C3B C4B 1.519(13) . ? 
C3B C5B 1.536(12) . ? 
C4B O3B 1.217(11) . ? 
C4B O1B 1.326(10) . ? 
C6B C7B 1.517(12) . ? 
C7B C8B 1.524(10) . ? 
C8B C9B 1.513(11) . ? 
C9B N1B 1.480(10) . ? 
C10B O5B 1.215(11) . ? 
C10B N1B 1.324(11) . ? 
C10B O6B 1.350(10) . ? 
C11B O6B 1.451(9) . ? 
C11B C12B 1.497(12) . ? 
C12B C17B 1.275(15) . ? 
C12B C13B 1.400(16) . ? 
C13B C14B 1.395(16) . ? 
C14B C15B 1.276(18) . ? 
C15B C16B 1.37(2) . ? 
C16B C17B 1.375(18) . ? 
  
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 
O2 C1 C2 111.5(6) . . ? 
O2 C1 C6 105.6(6) . . ? 
C2 C1 C6 114.7(6) . . ? 
O4 C2 O1 118.0(7) . . ? 
O4 C2 C1 123.8(7) . . ? 
O1 C2 C1 118.2(6) . . ? 
C4 C3 O1 113.1(7) . . ? 
C4 C3 C5 115.3(7) . . ? 
O1 C3 C5 105.5(7) . . ? 
O3 C4 O2 117.0(7) . . ? 
O3 C4 C3 124.3(8) . . ? 
O2 C4 C3 118.6(7) . . ? 
C7 C6 C1 111.5(6) . . ? 
C6 C7 C8 113.5(6) . . ? 
C9 C8 C7 111.0(6) . . ? 
N1 C9 C8 112.2(6) . . ? 
O5 C10 N1 125.9(7) . . ? 
O5 C10 O6 122.3(7) . . ? 
N1 C10 O6 111.9(7) . . ? 
O6 C11 C12 111.1(7) . . ? 
C13A C12 C17C 95.0(12) . . ? 
C13A C12 C13C 49.9(11) . . ? 
C17C C12 C13C 116.9(11) . . ? 
C13A C12 C17A 118.2(12) . . ? 
C17C C12 C17A 50.1(10) . . ? 
C13C C12 C17A 97.1(11) . . ? 
C13A C12 C11 121.4(11) . . ? 
C17C C12 C11 119.6(10) . . ? 
C13C C12 C11 123.5(9) . . ? 
C17A C12 C11 120.4(10) . . ? 
C12 C13A C14A 125.7(17) . . ? 
C13A C14A C15A 119.6(15) . . ? 
C16A C15A C14A 115.8(11) . . ? 
C17A C16A C15A 123.2(15) . . ? 
C16A C17A C12 117.2(15) . . ? 
C14C C13C C12 121.4(15) . . ? 
C12 C17C C16C 122.1(15) . . ? 
C10 N1 C9 119.8(7) . . ? 
C2 O1 C3 115.5(6) . . ? 
C4 O2 C1 115.4(6) . . ? 
C10 O6 C11 117.8(6) . . ? 
O1B C1B C2B 111.2(6) . . ? 
O1B C1B C6B 107.7(6) . . ? 
C2B C1B C6B 115.3(7) . . ? 
O4B C2B O2B 120.7(8) . . ? 
O4B C2B C1B 122.6(8) . . ? 
O2B C2B C1B 116.7(7) . . ? 
O2B C3B C4B 107.2(7) . . ? 
O2B C3B C5B 106.9(8) . . ? 
C4B C3B C5B 111.7(7) . . ? 
O3B C4B O1B 120.3(9) . . ? 
O3B C4B C3B 121.4(8) . . ? 
O1B C4B C3B 117.7(8) . . ? 
C1B C6B C7B 112.3(6) . . ? 
C6B C7B C8B 113.4(7) . . ? 
C9B C8B C7B 109.7(6) . . ? 
N1B C9B C8B 112.8(6) . . ? 
O5B C10B N1B 124.3(8) . . ? 
O5B C10B O6B 124.7(8) . . ? 
N1B C10B O6B 111.0(7) . . ? 
O6B C11B C12B 106.6(6) . . ? 
C17B C12B C13B 115.9(10) . . ? 
C17B C12B C11B 114.4(9) . . ? 
C13B C12B C11B 128.1(10) . . ? 
C14B C13B C12B 120.6(12) . . ? 
C15B C14B C13B 121.0(10) . . ? 
C14B C15B C16B 119.0(12) . . ? 
C15B C16B C17B 119.4(15) . . ? 
C12B C17B C16B 124.0(12) . . ? 
C10B N1B C9B 120.6(7) . . ? 
C4B O1B C1B 118.1(6) . . ? 
C2B O2B C3B 118.5(6) . . ? 
C10B O6B C11B 113.7(6) . . ? 
  
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 
O2 C1 C2 O4 -143.6(7) . . . . ? 
C6 C1 C2 O4 -23.6(10) . . . . ? 
O2 C1 C2 O1 34.5(9) . . . . ? 
C6 C1 C2 O1 154.5(6) . . . . ? 
O1 C3 C4 O3 -144.9(9) . . . . ? 
C5 C3 C4 O3 -23.4(14) . . . . ? 
O1 C3 C4 O2 31.5(11) . . . . ? 
C5 C3 C4 O2 153.0(8) . . . . ? 
O2 C1 C6 C7 -63.0(7) . . . . ? 
C2 C1 C6 C7 173.7(6) . . . . ? 
C1 C6 C7 C8 -179.5(6) . . . . ? 
C6 C7 C8 C9 -175.4(6) . . . . ? 
C7 C8 C9 N1 175.7(6) . . . . ? 
O6 C11 C12 C13A 111.3(12) . . . . ? 
O6 C11 C12 C17C -131.1(11) . . . . ? 
O6 C11 C12 C13C 51.3(14) . . . . ? 
O6 C11 C12 C17A -72.7(11) . . . . ? 
C17C C12 C13A C14A 47(2) . . . . ? 
C13C C12 C13A C14A -74(2) . . . . ? 
C17A C12 C13A C14A 0(2) . . . . ? 
C11 C12 C13A C14A 176.4(14) . . . . ? 
C12 C13A C14A C15A 3(3) . . . . ? 
C13A C14A C15A C16A -6(2) . . . . ? 
C14A C15A C16A C17A 6(2) . . . . ? 
C15A C16A C17A C12 -3(2) . . . . ? 
C13A C12 C17A C16A -1(2) . . . . ? 
C17C C12 C17A C16A -72.0(17) . . . . ? 
C13C C12 C17A C16A 47.4(17) . . . . ? 
C11 C12 C17A C16A -176.8(13) . . . . ? 
C13A C12 C13C C14C 76.0(19) . . . . ? 
C17C C12 C13C C14C 3(2) . . . . ? 
C17A C12 C13C C14C -45.1(18) . . . . ? 
C11 C12 C13C C14C -179.0(14) . . . . ? 
C13A C12 C17C C16C -51.9(19) . . . . ? 
C13C C12 C17C C16C -5(2) . . . . ? 
C17A C12 C17C C16C 71.1(18) . . . . ? 
C11 C12 C17C C16C 177.6(13) . . . . ? 
O5 C10 N1 C9 -2.7(12) . . . . ? 
O6 C10 N1 C9 177.0(6) . . . . ? 
C8 C9 N1 C10 179.7(7) . . . . ? 
O4 C2 O1 C3 -171.6(6) . . . . ? 
C1 C2 O1 C3 10.2(9) . . . . ? 
C4 C3 O1 C2 -44.0(9) . . . . ? 
C5 C3 O1 C2 -170.8(6) . . . . ? 
O3 C4 O2 C1 -169.3(8) . . . . ? 
C3 C4 O2 C1 13.9(11) . . . . ? 
C2 C1 O2 C4 -47.1(9) . . . . ? 
C6 C1 O2 C4 -172.3(7) . . . . ? 
O5 C10 O6 C11 -0.7(11) . . . . ? 
N1 C10 O6 C11 179.6(6) . . . . ? 
C12 C11 O6 C10 -96.4(8) . . . . ? 
O1B C1B C2B O4B -146.1(8) . . . . ? 
C6B C1B C2B O4B -23.2(11) . . . . ? 
O1B C1B C2B O2B 33.4(10) . . . . ? 
C6B C1B C2B O2B 156.2(7) . . . . ? 
O2B C3B C4B O3B -149.9(10) . . . . ? 
C5B C3B C4B O3B -33.1(14) . . . . ? 
O2B C3B C4B O1B 39.3(11) . . . . ? 
C5B C3B C4B O1B 156.0(9) . . . . ? 
O1B C1B C6B C7B -60.9(9) . . . . ? 
C2B C1B C6B C7B 174.3(7) . . . . ? 
C1B C6B C7B C8B 178.8(7) . . . . ? 
C6B C7B C8B C9B -177.1(7) . . . . ? 
C7B C8B C9B N1B 176.8(7) . . . . ? 
O6B C11B C12B C17B -60.1(11) . . . . ? 
O6B C11B C12B C13B 134.9(12) . . . . ? 
C17B C12B C13B C14B -2.4(19) . . . . ? 
C11B C12B C13B C14B 162.3(11) . . . . ? 
C12B C13B C14B C15B -2(2) . . . . ? 
C13B C14B C15B C16B 4(2) . . . . ? 
C14B C15B C16B C17B -2(3) . . . . ? 
C13B C12B C17B C16B 5(2) . . . . ? 
C11B C12B C17B C16B -162.0(14) . . . . ? 
C15B C16B C17B C12B -3(3) . . . . ? 
O5B C10B N1B C9B 3.0(14) . . . . ? 
O6B C10B N1B C9B -178.0(7) . . . . ? 
C8B C9B N1B C10B 168.7(7) . . . . ? 
O3B C4B O1B C1B -165.1(9) . . . . ? 
C3B C4B O1B C1B 5.9(13) . . . . ? 
C2B C1B O1B C4B -43.4(10) . . . . ? 
C6B C1B O1B C4B -170.5(8) . . . . ? 
O4B C2B O2B C3B -166.7(8) . . . . ? 
C1B C2B O2B C3B 13.9(10) . . . . ? 
C4B C3B O2B C2B -49.5(9) . . . . ? 
C5B C3B O2B C2B -169.4(7) . . . . ? 
O5B C10B O6B C11B 1.9(13) . . . . ? 
N1B C10B O6B C11B -177.2(7) . . . . ? 
C12B C11B O6B C10B -168.8(8) . . . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N1 H1A O5  0.88 2.09 2.933(9) 161.5 1_655 
N1B H1BN O5B  0.88 2.01 2.881(10) 173.2 1_655 
  
_diffrn_measured_fraction_theta_max    0.870 
_diffrn_reflns_theta_full              51.49 
_diffrn_measured_fraction_theta_full   0.870 
_refine_diff_density_max    0.823 
_refine_diff_density_min   -1.022 
_refine_diff_density_rms    0.066