 
data_cdbzp-16 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 'beta-cyclodextrin /cyclobenzaprine inclusion complex'
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C42 H70 O35, C20 H21 N1, O15.1'  
_chemical_formula_sum 
 'C62 H91 N O50.10' 
_chemical_formula_weight          1651.96 
 
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            'orthorhombic' 
_symmetry_space_group_name_H-M    'P 21 21 21'  
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, y+1/2, -z+1/2' 
 
_cell_length_a                    15.361(12) 
_cell_length_b                    17.609(12) 
_cell_length_c                    27.316(16) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      7389(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     52
_cell_measurement_theta_min       4.9 
_cell_measurement_theta_max       23.8 
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             'colourless' 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.485 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3483 
_exptl_absorpt_coefficient_mu     1.139 
_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   'Siemens P4 diffractometer' 
_diffrn_measurement_method        θ/2θ 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  250 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         1. 
_diffrn_reflns_number             8189 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0775 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        35 
_diffrn_reflns_theta_min          6.61 
_diffrn_reflns_theta_max          87.64 
_reflns_number_total              8189 
_reflns_number_gt                 4677 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'XSCANS (Siemens, 1996)'
_computing_cell_refinement        'XSCANS (Siemens, 1996)'
_computing_data_reduction         'XSCANS (Siemens, 1996)'
_computing_structure_solution     'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL/NT (Sheldrick, 1999)'
_computing_publication_material   'SHELXL-97 (Sheldrick,1997)'
  
_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)+(0.1427P)²+0.0000P] 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        0.00023(13) 
_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    1.2(4) 
_refine_ls_number_reflns          8189 
_refine_ls_number_parameters      1087 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1472 
_refine_ls_R_factor_gt            0.0781 
_refine_ls_wR_factor_ref          0.2413 
_refine_ls_wR_factor_gt           0.1953 
_refine_ls_goodness_of_fit_ref    1.046 
_refine_ls_restrained_S_all       1.046 
_refine_ls_shift/su_max           0.094 
_refine_ls_shift/su_mean          0.008 
 
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 
C1A C 0.2520(5) 0.0983(5) 0.7759(3) 0.0381(19) Uani 1 1 d . . . 
H1A H 0.3100 0.1186 0.7687 0.046 Uiso 1 1 calc R . . 
C2A C 0.2584(5) 0.0359(5) 0.8079(3) 0.041(2) Uani 1 1 d . . . 
H2A H 0.2916 0.0520 0.8367 0.049 Uiso 1 1 calc R . . 
O2A O 0.3036(4) -0.0217(4) 0.7854(2) 0.0496(16) Uani 1 1 d . . . 
H2OA H 0.3158 -0.0545 0.8056 0.074 Uiso 1 1 calc R . . 
C3A C 0.1677(5) 0.0127(4) 0.8248(3) 0.0351(18) Uani 1 1 d . . . 
H3A H 0.1373 -0.0110 0.7972 0.042 Uiso 1 1 calc R . . 
O3A O 0.1806(4) -0.0411(4) 0.8601(2) 0.0529(16) Uani 1 1 d . . . 
H3OA H 0.1359 -0.0461 0.8762 0.079 Uiso 1 1 calc R . . 
C4A C 0.1167(5) 0.0754(5) 0.8419(3) 0.0375(18) Uani 1 1 d . . . 
H4A H 0.1446 0.0972 0.8710 0.045 Uiso 1 1 calc R . . 
O4A O 0.0310(3) 0.0504(3) 0.85465(17) 0.0340(12) Uani 1 1 d . . . 
C5A C 0.1116(6) 0.1322(5) 0.8046(3) 0.041(2) Uani 1 1 d . . . 
H5A H 0.0866 0.1088 0.7752 0.050 Uiso 1 1 calc R . . 
O5A O 0.1998(4) 0.1542(3) 0.79383(19) 0.0429(14) Uani 1 1 d . . . 
C6A C 0.0590(8) 0.1983(5) 0.8174(4) 0.059(3) Uani 1 1 d . . . 
H6A1 H 0.0626 0.2357 0.7914 0.071 Uiso 1 1 calc R . . 
H6A2 H -0.0015 0.1833 0.8209 0.071 Uiso 1 1 calc R . . 
O6A O 0.0875(6) 0.2290(5) 0.8596(3) 0.084(3) Uani 1 1 d . . . 
H6OA H 0.1392 0.2398 0.8570 0.126 Uiso 1 1 calc R . . 
C1B C 0.2555(5) 0.0940(5) 0.5981(3) 0.0357(18) Uani 1 1 d . . . 
H1B H 0.2820 0.1000 0.5656 0.043 Uiso 1 1 calc R . . 
C2B C 0.2912(6) 0.0275(5) 0.6205(3) 0.042(2) Uani 1 1 d . . . 
H2B H 0.3543 0.0323 0.6245 0.050 Uiso 1 1 calc R . . 
O2B O 0.2712(4) -0.0349(4) 0.5935(2) 0.0537(17) Uani 1 1 d . . . 
H2OB H 0.3113 -0.0443 0.5746 0.080 Uiso 1 1 calc R . . 
C3B C 0.2501(5) 0.0185(4) 0.6663(3) 0.0316(17) Uani 1 1 d . . . 
H3B H 0.1877 0.0092 0.6619 0.038 Uiso 1 1 calc R . . 
O3B O 0.2881(4) -0.0421(3) 0.6893(2) 0.0432(14) Uani 1 1 d . . . 
H3OB H 0.2863 -0.0357 0.7190 0.065 Uiso 1 1 calc R . . 
C4B C 0.2634(5) 0.0854(4) 0.6944(2) 0.0271(15) Uani 1 1 d . . . 
H4B H 0.3248 0.0906 0.7035 0.033 Uiso 1 1 calc R . . 
O4B O 0.2134(3) 0.0748(3) 0.73448(18) 0.0330(12) Uani 1 1 d . . . 
C5B C 0.2333(5) 0.1523(4) 0.6687(3) 0.0321(17) Uani 1 1 d . . . 
H5B H 0.1703 0.1492 0.6637 0.038 Uiso 1 1 calc R . . 
O5B O 0.2742(3) 0.1557(3) 0.62499(18) 0.0361(13) Uani 1 1 d . . . 
C6B C 0.2545(6) 0.2225(5) 0.6918(3) 0.042(2) Uani 1 1 d . . . 
H6B1 H 0.2234 0.2263 0.7226 0.051 Uiso 1 1 calc R . . 
H6B2 H 0.2360 0.2642 0.6711 0.051 Uiso 1 1 calc R . . 
O6B O 0.3462(4) 0.2285(3) 0.7008(2) 0.0493(15) Uani 1 1 d . . . 
H6OB H 0.3546 0.2549 0.7250 0.074 Uiso 1 1 calc R . . 
C1C C -0.0447(5) 0.1043(5) 0.5066(3) 0.0339(18) Uani 1 1 d . . . 
H1C H -0.0799 0.1139 0.4774 0.041 Uiso 1 1 calc R . . 
C2C C 0.0194(6) 0.0439(5) 0.4944(3) 0.0373(19) Uani 1 1 d . . . 
H2C H 0.0518 0.0586 0.4650 0.045 Uiso 1 1 calc R . . 
O2C O -0.0283(4) -0.0203(3) 0.4847(2) 0.0506(15) Uani 1 1 d . . . 
H2OC H 0.0028 -0.0518 0.4713 0.076 Uiso 1 1 calc R . . 
C3C C 0.0807(6) 0.0320(5) 0.5350(3) 0.0384(19) Uani 1 1 d . . . 
H3C H 0.0481 0.0138 0.5635 0.046 Uiso 1 1 calc R . . 
O3C O 0.1434(5) -0.0213(4) 0.5234(2) 0.0552(17) Uani 1 1 d . . . 
H3OC H 0.1775 -0.0303 0.5459 0.083 Uiso 1 1 d R . . 
C4C C 0.1255(5) 0.1015(4) 0.5485(3) 0.0341(18) Uani 1 1 d . . . 
H4C H 0.1684 0.1162 0.5237 0.041 Uiso 1 1 calc R . . 
O4C O 0.1640(4) 0.0859(3) 0.59212(17) 0.0351(12) Uani 1 1 d . . . 
C5C C 0.0582(6) 0.1611(5) 0.5551(3) 0.0396(19) Uani 1 1 d . . . 
H5C H 0.0257 0.1515 0.5854 0.047 Uiso 1 1 calc R . . 
O5C O 0.0006(4) 0.1673(3) 0.51630(17) 0.0365(13) Uani 1 1 d . . . 
C6C C 0.1009(7) 0.2351(5) 0.5582(4) 0.051(2) Uani 1 1 d . . . 
H6C1 H 0.1451 0.2344 0.5836 0.062 Uiso 1 1 calc R . . 
H6C2 H 0.1286 0.2474 0.5273 0.062 Uiso 1 1 calc R . . 
O6C O 0.0391(6) 0.2870(4) 0.5689(3) 0.073(2) Uani 1 1 d . . . 
H6OC H 0.0153 0.3201 0.5878 0.110 Uiso 1 1 d R . . 
C1D C -0.3654(6) 0.0787(6) 0.5757(3) 0.054(3) Uani 1 1 d . . . 
H1D H -0.4277 0.0888 0.5719 0.065 Uiso 1 1 calc R . . 
C2D C -0.3355(6) 0.0289(6) 0.5382(3) 0.051(2) Uani 1 1 d . . . 
H2D H -0.3503 0.0527 0.5068 0.061 Uiso 1 1 calc R . . 
O2D O -0.3784(5) -0.0362(5) 0.5402(3) 0.074(2) Uani 1 1 d . . . 
H2OD H -0.4252 -0.0297 0.5539 0.111 Uiso 1 1 calc R . . 
C3D C -0.2360(6) 0.0205(5) 0.5394(3) 0.043(2) Uani 1 1 d . . . 
H3D H -0.2200 -0.0053 0.5699 0.052 Uiso 1 1 calc R . . 
O3D O -0.2099(4) -0.0231(4) 0.5016(2) 0.0574(18) Uani 1 1 d . . . 
H3OD H -0.1570 -0.0194 0.4982 0.086 Uiso 1 1 calc R . . 
O4D O -0.0987(3) 0.0813(3) 0.54262(17) 0.0351(13) Uani 1 1 d . . . 
C4D C -0.1924(5) 0.0937(5) 0.5385(3) 0.042(2) Uani 1 1 d . . . 
H4D H -0.2048 0.1189 0.5072 0.050 Uiso 1 1 calc R . . 
C5D C -0.2255(6) 0.1394(6) 0.5776(3) 0.049(2) Uani 1 1 d . . . 
H5D H -0.2102 0.1146 0.6086 0.059 Uiso 1 1 calc R . . 
O5D O -0.3187(4) 0.1457(4) 0.5756(2) 0.0546(17) Uani 1 1 d . . . 
C6D C -0.1916(7) 0.2139(5) 0.5787(4) 0.056(2) Uani 1 1 d . . . 
H6D1 H -0.2085 0.2386 0.6090 0.067 Uiso 1 1 calc R . . 
H6D2 H -0.1286 0.2119 0.5776 0.067 Uiso 1 1 calc R . . 
O6OD O -0.2218(5) 0.2540(4) 0.5404(3) 0.070(2) Uani 1 1 d . . . 
H6D H -0.1890 0.2898 0.5350 0.105 Uiso 1 1 calc R . . 
C1E C -0.5011(5) -0.0098(5) 0.7297(3) 0.0370(19) Uani 1 1 d . . . 
H1E H -0.5520 -0.0215 0.7499 0.044 Uiso 1 1 calc R . . 
C2E C -0.4903(6) -0.0669(5) 0.6935(3) 0.046(2) Uani 1 1 d . . . 
H2E H -0.5425 -0.0689 0.6729 0.055 Uiso 1 1 calc R . . 
O2OE O -0.4779(5) -0.1358(3) 0.7148(3) 0.0590(18) Uani 1 1 d . . . 
H2E H -0.5234 -0.1498 0.7277 0.089 Uiso 1 1 calc R . . 
C3E C -0.4134(6) -0.0492(5) 0.6624(3) 0.045(2) Uani 1 1 d . . . 
H3E H -0.3608 -0.0505 0.6827 0.054 Uiso 1 1 calc R . . 
O3E O -0.4068(6) -0.1016(4) 0.6273(3) 0.078(2) Uani 1 1 d . . . 
H3OE H -0.4324 -0.0869 0.6027 0.117 Uiso 1 1 calc R . . 
C4E C -0.4254(5) 0.0267(5) 0.6434(3) 0.041(2) Uani 1 1 d . . . 
H4E H -0.4761 0.0283 0.6217 0.050 Uiso 1 1 calc R . . 
O4E O -0.3499(4) 0.0430(4) 0.61722(18) 0.0473(15) Uani 1 1 d . . . 
C5E C -0.4360(6) 0.0797(5) 0.6831(3) 0.0396(19) Uani 1 1 d . . . 
H5E H -0.3847 0.0783 0.7044 0.047 Uiso 1 1 calc R . . 
O5E O -0.5103(4) 0.0591(3) 0.70983(17) 0.0381(13) Uani 1 1 d . . . 
C6E C -0.4526(6) 0.1563(6) 0.6677(3) 0.052(2) Uani 1 1 d . . . 
H6E1 H -0.4589 0.1886 0.6963 0.062 Uiso 1 1 calc R . . 
H6E2 H -0.4036 0.1748 0.6487 0.062 Uiso 1 1 calc R . . 
O6E O -0.5293(5) 0.1604(4) 0.6390(2) 0.0578(17) Uani 1 1 d . . . 
H6OE H -0.5317 0.2018 0.6254 0.087 Uiso 1 1 calc R . . 
C1F C -0.3387(5) -0.0001(4) 0.8884(3) 0.0333(17) Uani 1 1 d . . . 
H1F H -0.3337 0.0032 0.9241 0.040 Uiso 1 1 calc R . . 
C2F C -0.3813(6) -0.0712(5) 0.8756(3) 0.0361(18) Uani 1 1 d . . . 
H2F H -0.4385 -0.0740 0.8913 0.043 Uiso 1 1 calc R . . 
O2F O -0.3283(4) -0.1276(3) 0.8933(2) 0.0488(15) Uani 1 1 d . . . 
H2OF H -0.3582 -0.1611 0.9057 0.073 Uiso 1 1 calc R . . 
C3F C -0.3904(5) -0.0750(4) 0.8256(3) 0.0332(17) Uani 1 1 d . . . 
H3F H -0.3328 -0.0776 0.8102 0.040 Uiso 1 1 calc R . . 
O3F O -0.4392(4) -0.1390(3) 0.8123(2) 0.0483(15) Uani 1 1 d . . . 
H3OF H -0.4066 -0.1755 0.8088 0.072 Uiso 1 1 calc R . . 
C4F C -0.4380(5) -0.0098(4) 0.8063(2) 0.0334(18) Uani 1 1 d . . . 
H4F H -0.5000 -0.0126 0.8146 0.040 Uiso 1 1 calc R . . 
O4F O -0.4256(4) -0.0123(3) 0.75843(17) 0.0384(13) Uani 1 1 d . . . 
C5F C -0.3995(6) 0.0604(5) 0.8235(3) 0.040(2) Uani 1 1 d . . . 
H5F H -0.3421 0.0670 0.8084 0.048 Uiso 1 1 calc R . . 
O5F O -0.3908(4) 0.0580(3) 0.87194(18) 0.0389(13) Uani 1 1 d . . . 
C6F C -0.4533(6) 0.1261(5) 0.8127(3) 0.045(2) Uani 1 1 d . . . 
H6F1 H -0.4264 0.1708 0.8269 0.054 Uiso 1 1 calc R . . 
H6F2 H -0.4556 0.1331 0.7776 0.054 Uiso 1 1 calc R . . 
O6F O -0.5394(4) 0.1196(4) 0.8309(3) 0.0566(18) Uani 1 1 d . . . 
H6OF H -0.5692 0.1543 0.8200 0.085 Uiso 1 1 calc R . . 
C1G C 0.0018(5) 0.0639(4) 0.8983(3) 0.0306(16) Uani 1 1 d . . . 
H1G H 0.0496 0.0826 0.9188 0.037 Uiso 1 1 calc R . . 
C2G C -0.0324(5) -0.0057(5) 0.9193(3) 0.0382(19) Uani 1 1 d . . . 
H2G H -0.0461 0.0041 0.9538 0.046 Uiso 1 1 calc R . . 
O2G O 0.0329(4) -0.0601(4) 0.9177(2) 0.0511(16) Uani 1 1 d . . . 
H2OG H 0.0682 -0.0545 0.9398 0.077 Uiso 1 1 d R . . 
C3G C -0.1139(5) -0.0302(4) 0.8944(3) 0.0319(17) Uani 1 1 d . . . 
H3G H -0.0998 -0.0427 0.8603 0.038 Uiso 1 1 calc R . . 
O3G O -0.1485(4) -0.0934(3) 0.9159(2) 0.0475(15) Uani 1 1 d . . . 
H3OG H -0.1105 -0.1258 0.9190 0.071 Uiso 1 1 calc R . . 
C4G C -0.1814(5) 0.0282(4) 0.8943(3) 0.0315(17) Uani 1 1 d . . . 
H4G H -0.1990 0.0389 0.9281 0.038 Uiso 1 1 calc R . . 
O4G O -0.2544(3) 0.0026(3) 0.86758(17) 0.0319(11) Uani 1 1 d . . . 
C5G C -0.1416(5) 0.0961(4) 0.8731(3) 0.0370(19) Uani 1 1 d . . . 
H5G H -0.1266 0.0856 0.8389 0.044 Uiso 1 1 calc R . . 
O5G O -0.0654(4) 0.1172(3) 0.8983(2) 0.0396(13) Uani 1 1 d . . . 
C6G C -0.2041(6) 0.1616(5) 0.8746(4) 0.056(3) Uani 1 1 d . . . 
H6G1 H -0.2543 0.1518 0.8540 0.068 Uiso 1 1 calc R . . 
H6G2 H -0.2238 0.1710 0.9078 0.068 Uiso 1 1 calc R . . 
O6G O -0.1568(5) 0.2222(4) 0.8572(3) 0.077(2) Uani 1 1 d . . . 
H6OG H -0.1900 0.2572 0.8503 0.115 Uiso 1 1 calc R . . 
O1W O -0.5477(5) 0.2709(4) 0.5781(2) 0.0618(19) Uani 1 1 d . . . 
O2W O -0.5792(6) 0.1843(6) 0.5006(3) 0.087(3) Uani 1 1 d . . . 
O3W O 0.2936(6) -0.1857(4) 0.6622(3) 0.085(3) Uani 1 1 d . . . 
O4W O -0.3758(6) -0.2576(5) 0.7046(3) 0.090(3) Uani 1 1 d . . . 
O5W O -0.3672(6) 0.3254(5) 0.5781(3) 0.082(2) Uani 1 1 d . . . 
O6W O 0.3719(7) -0.1423(6) 0.8286(4) 0.100(3) Uani 1 1 d . . . 
O7W O 0.0740(9) -0.0971(9) 0.4239(4) 0.169(6) Uani 1 1 d . . . 
O8W O 0.3696(9) -0.2185(7) 0.7449(4) 0.125(4) Uani 0.90 1 d P . . 
O9W O 0.2570(8) 0.2973(8) 0.8675(6) 0.154(6) Uani 0.90 1 d P . . 
O10W O -0.5756(6) 0.0153(6) 0.5232(3) 0.094(3) Uani 1 1 d . . . 
O11W O -0.5673(8) -0.0689(8) 0.5331(5) 0.092(4) Uani 0.70 1 d P . . 
O12W O 0.2963(12) -0.0341(10) 0.9271(6) 0.116(6) Uani 0.60 1 d P . . 
O13W O 0.2519(15) -0.3305(7) 0.4933(7) 0.123(7) Uani 0.60 1 d P . . 
O14W O -0.1042(14) -0.1784(10) 0.4418(6) 0.105(7) Uani 0.50 1 d P . . 
O15A O 0.412(2) -0.1601(19) 0.5906(12) 0.080(9) Uiso 0.30 1 d P . . 
O15W O 0.442(2) -0.2015(17) 0.6032(9) 0.156(12) Uani 0.50 1 d P . . 
O16W O -0.6508(15) 0.0525(13) 0.4857(8) 0.092(7) Uani 0.40 1 d P . . 
O17W O -0.577(2) 0.1385(18) 0.5028(11) 0.038(8) Uiso 0.20 1 d P . . 
O18W O 0.273(3) 0.192(5) 0.9396(14) 0.21(4) Uani 0.30 1 d P . . 
O18A O 0.317(3) 0.219(3) 0.9357(18) 0.118(15) Uiso 0.30 1 d P . . 
O20A O 0.234(3) -0.038(2) 0.4436(15) 0.128(13) Uiso 0.30 1 d P . . 
O20C O 0.292(3) -0.094(3) 0.4654(18) 0.093(13) Uiso 0.20 1 d P . . 
O20D O 0.333(4) -0.125(4) 0.495(2) 0.13(2) Uiso 0.20 1 d P . . 
O21W O 0.299(3) -0.169(3) 0.8258(16) 0.082(12) Uiso 0.20 1 d P . . 
N1 N 0.0371(9) -0.2195(6) 0.5687(4) 0.088(3) Uani 1 1 d . . . 
C1 C -0.0112(10) -0.1551(7) 0.5833(4) 0.081(4) Uani 1 1 d . . . 
H1C1 H -0.0707 -0.1689 0.5911 0.097 Uiso 1 1 calc R . . 
H2C1 H -0.0118 -0.1171 0.5576 0.097 Uiso 1 1 calc R . . 
C2 C 0.0337(12) -0.1269(9) 0.6264(5) 0.111(5) Uani 1 1 d . . . 
H1C2 H 0.0339 -0.1655 0.6517 0.134 Uiso 1 1 calc R . . 
H2C2 H 0.0936 -0.1147 0.6182 0.134 Uiso 1 1 calc R . . 
C3 C -0.0078(9) -0.0639(7) 0.6426(6) 0.094(4) Uani 1 1 d . . . 
H3 H -0.0231 -0.0272 0.6198 0.112 Uiso 1 1 calc R . . 
C4 C -0.0285(8) -0.0512(7) 0.6901(4) 0.072(3) Uani 1 1 d . . . 
C5 C -0.0693(8) 0.0205(7) 0.6987(4) 0.066(3) Uani 1 1 d . . . 
C6 C -0.0297(9) 0.0821(8) 0.6805(5) 0.086(4) Uani 1 1 d . . . 
H6 H 0.0224 0.0779 0.6633 0.103 Uiso 1 1 calc R . . 
C7 C -0.0678(13) 0.1511(9) 0.6878(7) 0.118(6) Uani 1 1 d . . . 
H7 H -0.0415 0.1953 0.6765 0.141 Uiso 1 1 calc R . . 
C8 C -0.1427(11) 0.1537(9) 0.7113(6) 0.100(5) Uani 1 1 d . . . 
H8 H -0.1684 0.2010 0.7158 0.120 Uiso 1 1 calc R . . 
C9 C -0.1832(9) 0.0946(7) 0.7285(5) 0.077(3) Uani 1 1 d . . . 
H9 H -0.2367 0.0993 0.7442 0.092 Uiso 1 1 calc R . . 
C10 C -0.1449(7) 0.0257(7) 0.7228(4) 0.063(3) Uani 1 1 d . . . 
C11 C -0.1920(8) -0.0360(7) 0.7438(4) 0.071(3) Uani 1 1 d . . . 
H11 H -0.2523 -0.0324 0.7457 0.086 Uiso 1 1 calc R . . 
C12 C -0.1545(8) -0.0977(8) 0.7606(4) 0.078(4) Uani 1 1 d . . . 
H12 H -0.1907 -0.1351 0.7733 0.093 Uiso 1 1 calc R . . 
C13 C -0.0621(8) -0.1127(6) 0.7611(5) 0.072(3) Uani 1 1 d . . . 
C14 C -0.0354(10) -0.1519(7) 0.8006(6) 0.087(4) Uani 1 1 d . . . 
H14 H -0.0742 -0.1671 0.8249 0.104 Uiso 1 1 calc R . . 
C15 C 0.0526(16) -0.1686(7) 0.8037(8) 0.133(9) Uani 1 1 d . . . 
H15 H 0.0701 -0.1966 0.8308 0.159 Uiso 1 1 calc R . . 
C16 C 0.1164(9) -0.1488(7) 0.7715(7) 0.086(4) Uani 1 1 d . . . 
H16 H 0.1750 -0.1597 0.7766 0.103 Uiso 1 1 calc R . . 
C17 C 0.0868(10) -0.1119(8) 0.7317(7) 0.101(5) Uani 1 1 d . . . 
H17 H 0.1255 -0.0974 0.7073 0.121 Uiso 1 1 calc R . . 
C18 C 0.0014(6) -0.0959(5) 0.7272(5) 0.059(3) Uani 1 1 d . . . 
C19 C -0.0151(14) -0.2624(8) 0.5364(5) 0.122(7) Uani 1 1 d . . . 
H191 H -0.0704 -0.2725 0.5515 0.183 Uiso 1 1 calc R . . 
H192 H 0.0134 -0.3095 0.5290 0.183 Uiso 1 1 calc R . . 
H193 H -0.0240 -0.2343 0.5067 0.183 Uiso 1 1 calc R . . 
C20 C 0.1220(13) -0.2035(9) 0.5493(6) 0.119(6) Uani 1 1 d . . . 
H201 H 0.1540 -0.1732 0.5724 0.178 Uiso 1 1 calc R . . 
H202 H 0.1164 -0.1763 0.5191 0.178 Uiso 1 1 calc R . . 
H203 H 0.1524 -0.2503 0.5437 0.178 Uiso 1 1 calc R . . 
 
 
_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 
C1A O4B 1.342(9) . ? 
C1A O5A 1.360(10) . ? 
C1A C2A 1.408(11) . ? 
C2A O2A 1.375(10) . ? 
C2A C3A 1.523(11) . ? 
C3A O3A 1.367(9) . ? 
C3A C4A 1.434(11) . ? 
C4A C5A 1.429(11) . ? 
C4A O4A 1.430(10) . ? 
O4A C1G 1.297(9) . ? 
C5A O5A 1.441(11) . ? 
C5A C6A 1.459(12) . ? 
C6A O6A 1.347(13) . ? 
C1B O5B 1.343(9) . ? 
C1B O4C 1.423(10) . ? 
C1B C2B 1.431(12) . ? 
C2B O2B 1.359(10) . ? 
C2B C3B 1.410(11) . ? 
C3B O3B 1.368(9) . ? 
C3B C4B 1.420(10) . ? 
C4B O4B 1.351(8) . ? 
C4B C5B 1.447(10) . ? 
C5B O5B 1.351(9) . ? 
C5B C6B 1.425(11) . ? 
C6B O6B 1.433(11) . ? 
C1C O5C 1.335(9) . ? 
C1C O4D 1.349(9) . ? 
C1C C2C 1.488(11) . ? 
C2C O2C 1.372(10) . ? 
C2C C3C 1.470(11) . ? 
C3C O3C 1.381(10) . ? 
C3C C4C 1.451(11) . ? 
C4C O4C 1.359(9) . ? 
C4C C5C 1.485(12) . ? 
C5C O5C 1.385(10) . ? 
C5C C6C 1.460(12) . ? 
C6C O6C 1.350(12) . ? 
C1D O4E 1.319(10) . ? 
C1D O5D 1.380(12) . ? 
C1D C2D 1.424(14) . ? 
C2D O2D 1.325(11) . ? 
C2D C3D 1.536(13) . ? 
C3D O3D 1.349(10) . ? 
C3D C4D 1.453(13) . ? 
O4D C4D 1.461(10) . ? 
C4D C5D 1.432(12) . ? 
C5D C6D 1.410(13) . ? 
C5D O5D 1.437(11) . ? 
C6D O6OD 1.345(12) . ? 
C1E O5E 1.336(10) . ? 
C1E O4F 1.401(9) . ? 
C1E C2E 1.420(12) . ? 
C2E O2OE 1.358(11) . ? 
C2E C3E 1.488(13) . ? 
C3E O3E 1.334(10) . ? 
C3E C4E 1.446(12) . ? 
C4E O4E 1.392(10) . ? 
C4E C5E 1.440(12) . ? 
C5E O5E 1.402(10) . ? 
C5E C6E 1.437(13) . ? 
C6E O6E 1.416(11) . ? 
C1F O5F 1.375(9) . ? 
C1F O4G 1.415(9) . ? 
C1F C2F 1.454(11) . ? 
C2F O2F 1.373(9) . ? 
C2F C3F 1.376(10) . ? 
C3F O3F 1.402(10) . ? 
C3F C4F 1.460(11) . ? 
C4F O4F 1.323(8) . ? 
C4F C5F 1.449(12) . ? 
C5F O5F 1.330(9) . ? 
C5F C6F 1.451(12) . ? 
C6F O6F 1.417(11) . ? 
C1G O5G 1.394(9) . ? 
C1G C2G 1.452(11) . ? 
C2G O2G 1.386(10) . ? 
C2G C3G 1.491(11) . ? 
C3G O3G 1.366(9) . ? 
C3G C4G 1.460(11) . ? 
C4G O4G 1.411(9) . ? 
C4G C5G 1.463(11) . ? 
C5G O5G 1.407(10) . ? 
C5G C6G 1.502(12) . ? 
C6G O6G 1.376(11) . ? 
O2W O17W 0.81(3) . ? 
O6W O21W 1.22(5) . ? 
O10W O11W 1.512(17) . ? 
O10W O16W 1.68(2) . ? 
O12W O20A 1.42(4) 2 ? 
O15A O15W 0.93(4) . ? 
O18W O18A 0.84(8) . ? 
O20A O12W 1.42(4) 2_554 ? 
O20A O20C 1.45(6) . ? 
O20C O20D 1.18(7) . ? 
N1 C19 1.411(18) . ? 
N1 C1 1.413(17) . ? 
N1 C20 1.44(2) . ? 
C1 C2 1.451(18) . ? 
C2 C3 1.354(19) . ? 
C3 C4 1.353(18) . ? 
C4 C18 1.364(16) . ? 
C4 C5 1.429(17) . ? 
C5 C10 1.339(15) . ? 
C5 C6 1.339(16) . ? 
C6 C7 1.36(2) . ? 
C7 C8 1.32(2) . ? 
C8 C9 1.301(17) . ? 
C9 C10 1.357(16) . ? 
C10 C11 1.427(15) . ? 
C11 C12 1.312(16) . ? 
C12 C13 1.444(17) . ? 
C13 C14 1.346(18) . ? 
C13 C18 1.377(17) . ? 
C14 C15 1.39(2) . ? 
C15 C16 1.36(3) . ? 
C16 C17 1.34(2) . ? 
C17 C18 1.347(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 
O4B C1A O5A 105.5(6) . . ? 
O4B C1A C2A 108.2(7) . . ? 
O5A C1A C2A 112.5(7) . . ? 
O2A C2A C1A 109.5(7) . . ? 
O2A C2A C3A 113.5(7) . . ? 
C1A C2A C3A 109.5(7) . . ? 
O3A C3A C4A 112.4(6) . . ? 
O3A C3A C2A 105.6(6) . . ? 
C4A C3A C2A 113.0(7) . . ? 
C5A C4A O4A 109.7(7) . . ? 
C5A C4A C3A 109.6(7) . . ? 
O4A C4A C3A 110.2(7) . . ? 
C1G O4A C4A 119.0(6) . . ? 
C4A C5A O5A 106.4(7) . . ? 
C4A C5A C6A 114.7(7) . . ? 
O5A C5A C6A 110.7(8) . . ? 
C1A O5A C5A 115.6(6) . . ? 
O6A C6A C5A 110.2(9) . . ? 
O5B C1B O4C 110.8(6) . . ? 
O5B C1B C2B 110.2(6) . . ? 
O4C C1B C2B 110.2(7) . . ? 
O2B C2B C3B 106.9(7) . . ? 
O2B C2B C1B 109.9(7) . . ? 
C3B C2B C1B 107.6(7) . . ? 
O3B C3B C2B 107.7(7) . . ? 
O3B C3B C4B 109.7(6) . . ? 
C2B C3B C4B 108.8(7) . . ? 
O4B C4B C3B 104.0(6) . . ? 
O4B C4B C5B 108.9(6) . . ? 
C3B C4B C5B 111.7(6) . . ? 
C1A O4B C4B 112.9(6) . . ? 
O5B C5B C6B 104.3(6) . . ? 
O5B C5B C4B 108.4(6) . . ? 
C6B C5B C4B 114.8(6) . . ? 
C1B O5B C5B 110.5(6) . . ? 
C5B C6B O6B 111.3(7) . . ? 
O5C C1C O4D 115.3(6) . . ? 
O5C C1C C2C 107.1(6) . . ? 
O4D C1C C2C 110.7(7) . . ? 
O2C C2C C3C 111.8(7) . . ? 
O2C C2C C1C 106.2(7) . . ? 
C3C C2C C1C 110.9(6) . . ? 
O3C C3C C4C 107.5(7) . . ? 
O3C C3C C2C 111.7(6) . . ? 
C4C C3C C2C 112.0(7) . . ? 
O4C C4C C3C 104.9(6) . . ? 
O4C C4C C5C 109.8(6) . . ? 
C3C C4C C5C 107.3(7) . . ? 
C4C O4C C1B 120.6(6) . . ? 
O5C C5C C6C 105.2(7) . . ? 
O5C C5C C4C 114.0(6) . . ? 
C6C C5C C4C 109.0(7) . . ? 
C1C O5C C5C 114.8(6) . . ? 
O6C C6C C5C 107.5(8) . . ? 
O4E C1D O5D 108.4(7) . . ? 
O4E C1D C2D 105.5(9) . . ? 
O5D C1D C2D 110.9(8) . . ? 
O2D C2D C1D 110.0(8) . . ? 
O2D C2D C3D 114.2(9) . . ? 
C1D C2D C3D 111.4(8) . . ? 
O3D C3D C4D 110.8(7) . . ? 
O3D C3D C2D 109.5(7) . . ? 
C4D C3D C2D 111.8(8) . . ? 
C1C O4D C4D 120.3(6) . . ? 
C5D C4D C3D 108.8(7) . . ? 
C5D C4D O4D 112.1(7) . . ? 
C3D C4D O4D 108.6(7) . . ? 
C6D C5D C4D 114.0(9) . . ? 
C6D C5D O5D 107.3(8) . . ? 
C4D C5D O5D 111.5(8) . . ? 
C1D O5D C5D 116.9(8) . . ? 
O6OD C6D C5D 110.2(9) . . ? 
O5E C1E O4F 110.1(7) . . ? 
O5E C1E C2E 111.9(6) . . ? 
O4F C1E C2E 105.7(7) . . ? 
O2OE C2E C1E 110.6(7) . . ? 
O2OE C2E C3E 108.7(8) . . ? 
C1E C2E C3E 110.0(8) . . ? 
O3E C3E C4E 113.0(7) . . ? 
O3E C3E C2E 109.0(8) . . ? 
C4E C3E C2E 107.3(7) . . ? 
O4E C4E C5E 110.4(7) . . ? 
O4E C4E C3E 105.6(7) . . ? 
C5E C4E C3E 110.1(7) . . ? 
C1D O4E C4E 113.0(7) . . ? 
O5E C5E C6E 104.5(7) . . ? 
O5E C5E C4E 108.5(7) . . ? 
C6E C5E C4E 114.1(7) . . ? 
C1E O5E C5E 111.1(6) . . ? 
O6E C6E C5E 110.9(8) . . ? 
O5F C1F O4G 112.1(6) . . ? 
O5F C1F C2F 107.4(6) . . ? 
O4G C1F C2F 110.2(6) . . ? 
O2F C2F C3F 112.0(7) . . ? 
O2F C2F C1F 105.8(6) . . ? 
C3F C2F C1F 109.0(7) . . ? 
C2F C3F O3F 110.5(7) . . ? 
C2F C3F C4F 111.7(7) . . ? 
O3F C3F C4F 105.7(6) . . ? 
O4F C4F C5F 106.9(7) . . ? 
O4F C4F C3F 104.9(6) . . ? 
C5F C4F C3F 110.4(7) . . ? 
C4F O4F C1E 115.7(6) . . ? 
O5F C5F C4F 109.6(7) . . ? 
O5F C5F C6F 106.5(7) . . ? 
C4F C5F C6F 112.4(7) . . ? 
C5F O5F C1F 114.0(6) . . ? 
O6F C6F C5F 113.4(7) . . ? 
O4A C1G O5G 112.2(6) . . ? 
O4A C1G C2G 109.5(7) . . ? 
O5G C1G C2G 107.5(6) . . ? 
O2G C2G C1G 108.0(7) . . ? 
O2G C2G C3G 113.1(7) . . ? 
C1G C2G C3G 111.6(6) . . ? 
O3G C3G C4G 107.3(6) . . ? 
O3G C3G C2G 111.4(6) . . ? 
C4G C3G C2G 113.1(7) . . ? 
O4G C4G C3G 109.9(6) . . ? 
O4G C4G C5G 112.9(6) . . ? 
C3G C4G C5G 106.2(6) . . ? 
C4G O4G C1F 122.0(5) . . ? 
O5G C5G C4G 111.8(6) . . ? 
O5G C5G C6G 108.4(7) . . ? 
C4G C5G C6G 110.5(7) . . ? 
C1G O5G C5G 116.0(6) . . ? 
O6G C6G C5G 104.4(7) . . ? 
O11W O10W O16W 123.4(12) . . ? 
O12W O20A O20C 159(4) 2_554 . ? 
O20D O20C O20A 159(6) . . ? 
C19 N1 C1 107.9(13) . . ? 
C19 N1 C20 113.0(13) . . ? 
C1 N1 C20 115.0(12) . . ? 
N1 C1 C2 104.7(13) . . ? 
C3 C2 C1 108.8(16) . . ? 
C4 C3 C2 124.1(15) . . ? 
C3 C4 C18 122.5(13) . . ? 
C3 C4 C5 114.0(12) . . ? 
C18 C4 C5 122.4(11) . . ? 
C10 C5 C6 121.4(13) . . ? 
C10 C5 C4 121.5(11) . . ? 
C6 C5 C4 117.1(12) . . ? 
C5 C6 C7 118.2(14) . . ? 
C8 C7 C6 118.5(16) . . ? 
C9 C8 C7 124.4(16) . . ? 
C8 C9 C10 117.8(13) . . ? 
C5 C10 C9 119.6(11) . . ? 
C5 C10 C11 125.9(12) . . ? 
C9 C10 C11 114.5(11) . . ? 
C12 C11 C10 123.2(11) . . ? 
C11 C12 C13 126.0(11) . . ? 
C14 C13 C18 115.7(12) . . ? 
C14 C13 C12 113.7(13) . . ? 
C18 C13 C12 130.6(12) . . ? 
C13 C14 C15 117.0(17) . . ? 
C16 C15 C14 127.5(16) . . ? 
C17 C16 C15 113.7(15) . . ? 
C16 C17 C18 120.3(17) . . ? 
C17 C18 C4 121.1(14) . . ? 
C17 C18 C13 125.7(14) . . ? 
C4 C18 C13 112.7(10) . . ? 
 
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 
O4B C1A C2A O2A 57.1(9) . . . . ? 
O5A C1A C2A O2A 173.3(7) . . . . ? 
O4B C1A C2A C3A -68.0(8) . . . . ? 
O5A C1A C2A C3A 48.2(9) . . . . ? 
O2A C2A C3A O3A 64.9(8) . . . . ? 
C1A C2A C3A O3A -172.4(7) . . . . ? 
O2A C2A C3A C4A -171.8(7) . . . . ? 
C1A C2A C3A C4A -49.1(9) . . . . ? 
O3A C3A C4A C5A 175.4(7) . . . . ? 
C2A C3A C4A C5A 56.0(10) . . . . ? 
O3A C3A C4A O4A -63.8(9) . . . . ? 
C2A C3A C4A O4A 176.8(6) . . . . ? 
C5A C4A O4A C1G -114.8(8) . . . . ? 
C3A C4A O4A C1G 124.4(7) . . . . ? 
O4A C4A C5A O5A -179.9(6) . . . . ? 
C3A C4A C5A O5A -58.8(9) . . . . ? 
O4A C4A C5A C6A 57.2(11) . . . . ? 
C3A C4A C5A C6A 178.4(8) . . . . ? 
O4B C1A O5A C5A 59.4(8) . . . . ? 
C2A C1A O5A C5A -58.4(9) . . . . ? 
C4A C5A O5A C1A 62.2(8) . . . . ? 
C6A C5A O5A C1A -172.5(7) . . . . ? 
C4A C5A C6A O6A 54.8(12) . . . . ? 
O5A C5A C6A O6A -65.7(10) . . . . ? 
O5B C1B C2B O2B 179.2(7) . . . . ? 
O4C C1B C2B O2B 56.7(9) . . . . ? 
O5B C1B C2B C3B 63.2(9) . . . . ? 
O4C C1B C2B C3B -59.3(8) . . . . ? 
O2B C2B C3B O3B 65.9(8) . . . . ? 
C1B C2B C3B O3B -176.0(7) . . . . ? 
O2B C2B C3B C4B -175.2(7) . . . . ? 
C1B C2B C3B C4B -57.2(9) . . . . ? 
O3B C3B C4B O4B -69.6(8) . . . . ? 
C2B C3B C4B O4B 172.8(6) . . . . ? 
O3B C3B C4B C5B 173.2(7) . . . . ? 
C2B C3B C4B C5B 55.6(9) . . . . ? 
O5A C1A O4B C4B 118.5(6) . . . . ? 
C2A C1A O4B C4B -120.9(7) . . . . ? 
C3B C4B O4B C1A 139.6(7) . . . . ? 
C5B C4B O4B C1A -101.3(7) . . . . ? 
O4B C4B C5B O5B -170.4(6) . . . . ? 
C3B C4B C5B O5B -56.2(8) . . . . ? 
O4B C4B C5B C6B 73.4(8) . . . . ? 
C3B C4B C5B C6B -172.3(7) . . . . ? 
O4C C1B O5B C5B 56.2(8) . . . . ? 
C2B C1B O5B C5B -66.0(8) . . . . ? 
C6B C5B O5B C1B -176.6(7) . . . . ? 
C4B C5B O5B C1B 60.6(8) . . . . ? 
O5B C5B C6B O6B -63.7(8) . . . . ? 
C4B C5B C6B O6B 54.7(9) . . . . ? 
O5C C1C C2C O2C 179.9(6) . . . . ? 
O4D C1C C2C O2C 53.5(8) . . . . ? 
O5C C1C C2C C3C 58.2(8) . . . . ? 
O4D C1C C2C C3C -68.2(9) . . . . ? 
O2C C2C C3C O3C 64.7(9) . . . . ? 
C1C C2C C3C O3C -177.0(7) . . . . ? 
O2C C2C C3C C4C -174.6(7) . . . . ? 
C1C C2C C3C C4C -56.3(9) . . . . ? 
O3C C3C C4C O4C -69.9(8) . . . . ? 
C2C C3C C4C O4C 167.0(7) . . . . ? 
O3C C3C C4C C5C 173.3(6) . . . . ? 
C2C C3C C4C C5C 50.2(9) . . . . ? 
C3C C4C O4C C1B 122.8(7) . . . . ? 
C5C C4C O4C C1B -122.2(7) . . . . ? 
O5B C1B O4C C4C 106.6(7) . . . . ? 
C2B C1B O4C C4C -131.2(7) . . . . ? 
O4C C4C C5C O5C -164.3(6) . . . . ? 
C3C C4C C5C O5C -50.8(9) . . . . ? 
O4C C4C C5C C6C 78.6(9) . . . . ? 
C3C C4C C5C C6C -167.9(7) . . . . ? 
O4D C1C O5C C5C 63.4(9) . . . . ? 
C2C C1C O5C C5C -60.3(8) . . . . ? 
C6C C5C O5C C1C 178.9(7) . . . . ? 
C4C C5C O5C C1C 59.6(9) . . . . ? 
O5C C5C C6C O6C 63.2(9) . . . . ? 
C4C C5C C6C O6C -174.2(8) . . . . ? 
O4E C1D C2D O2D 60.1(10) . . . . ? 
O5D C1D C2D O2D 177.3(8) . . . . ? 
O4E C1D C2D C3D -67.6(10) . . . . ? 
O5D C1D C2D C3D 49.6(11) . . . . ? 
O2D C2D C3D O3D 58.3(10) . . . . ? 
C1D C2D C3D O3D -176.2(8) . . . . ? 
O2D C2D C3D C4D -178.4(7) . . . . ? 
C1D C2D C3D C4D -53.0(10) . . . . ? 
O5C C1C O4D C4D 104.0(8) . . . . ? 
C2C C1C O4D C4D -134.3(7) . . . . ? 
O3D C3D C4D C5D 176.9(8) . . . . ? 
C2D C3D C4D C5D 54.5(9) . . . . ? 
O3D C3D C4D O4D -60.8(9) . . . . ? 
C2D C3D C4D O4D 176.7(6) . . . . ? 
C1C O4D C4D C5D -120.3(8) . . . . ? 
C1C O4D C4D C3D 119.5(7) . . . . ? 
C3D C4D C5D C6D -176.5(8) . . . . ? 
O4D C4D C5D C6D 63.4(11) . . . . ? 
C3D C4D C5D O5D -54.7(10) . . . . ? 
O4D C4D C5D O5D -174.8(7) . . . . ? 
O4E C1D O5D C5D 62.4(10) . . . . ? 
C2D C1D O5D C5D -53.0(10) . . . . ? 
C6D C5D O5D C1D -178.2(8) . . . . ? 
C4D C5D O5D C1D 56.3(10) . . . . ? 
C4D C5D C6D O6OD 69.2(11) . . . . ? 
O5D C5D C6D O6OD -54.8(11) . . . . ? 
O5E C1E C2E O2OE 177.8(7) . . . . ? 
O4F C1E C2E O2OE 57.9(9) . . . . ? 
O5E C1E C2E C3E 57.7(9) . . . . ? 
O4F C1E C2E C3E -62.1(8) . . . . ? 
O2OE C2E C3E O3E 61.7(9) . . . . ? 
C1E C2E C3E O3E -177.1(7) . . . . ? 
O2OE C2E C3E C4E -175.6(7) . . . . ? 
C1E C2E C3E C4E -54.4(9) . . . . ? 
O3E C3E C4E O4E -63.5(10) . . . . ? 
C2E C3E C4E O4E 176.3(7) . . . . ? 
O3E C3E C4E C5E 177.3(8) . . . . ? 
C2E C3E C4E C5E 57.1(9) . . . . ? 
O5D C1D O4E C4E 123.8(8) . . . . ? 
C2D C1D O4E C4E -117.3(8) . . . . ? 
C5E C4E O4E C1D -102.2(9) . . . . ? 
C3E C4E O4E C1D 138.8(8) . . . . ? 
O4E C4E C5E O5E -177.2(6) . . . . ? 
C3E C4E C5E O5E -61.0(9) . . . . ? 
O4E C4E C5E C6E 66.7(10) . . . . ? 
C3E C4E C5E C6E -177.1(8) . . . . ? 
O4F C1E O5E C5E 55.4(7) . . . . ? 
C2E C1E O5E C5E -61.8(9) . . . . ? 
C6E C5E O5E C1E -175.4(7) . . . . ? 
C4E C5E O5E C1E 62.5(8) . . . . ? 
O5E C5E C6E O6E -59.1(9) . . . . ? 
C4E C5E C6E O6E 59.3(11) . . . . ? 
O5F C1F C2F O2F -179.0(6) . . . . ? 
O4G C1F C2F O2F 58.6(7) . . . . ? 
O5F C1F C2F C3F 60.4(8) . . . . ? 
O4G C1F C2F C3F -62.0(8) . . . . ? 
O2F C2F C3F O3F 69.4(9) . . . . ? 
C1F C2F C3F O3F -173.9(6) . . . . ? 
O2F C2F C3F C4F -173.2(7) . . . . ? 
C1F C2F C3F C4F -56.4(9) . . . . ? 
C2F C3F C4F O4F 167.0(7) . . . . ? 
O3F C3F C4F O4F -72.8(8) . . . . ? 
C2F C3F C4F C5F 52.1(9) . . . . ? 
O3F C3F C4F C5F 172.3(7) . . . . ? 
C5F C4F O4F C1E -115.2(8) . . . . ? 
C3F C4F O4F C1E 127.5(7) . . . . ? 
O5E C1E O4F C4F 104.1(7) . . . . ? 
C2E C1E O4F C4F -134.8(7) . . . . ? 
O4F C4F C5F O5F -165.0(7) . . . . ? 
C3F C4F C5F O5F -51.4(9) . . . . ? 
O4F C4F C5F C6F 76.8(9) . . . . ? 
C3F C4F C5F C6F -169.6(7) . . . . ? 
C4F C5F O5F C1F 60.2(9) . . . . ? 
C6F C5F O5F C1F -177.9(7) . . . . ? 
O4G C1F O5F C5F 56.8(9) . . . . ? 
C2F C1F O5F C5F -64.3(8) . . . . ? 
O5F C5F C6F O6F -65.1(10) . . . . ? 
C4F C5F C6F O6F 55.0(10) . . . . ? 
C4A O4A C1G O5G 111.0(7) . . . . ? 
C4A O4A C1G C2G -129.7(7) . . . . ? 
O4A C1G C2G O2G 55.4(8) . . . . ? 
O5G C1G C2G O2G 177.6(6) . . . . ? 
O4A C1G C2G C3G -69.6(8) . . . . ? 
O5G C1G C2G C3G 52.6(8) . . . . ? 
O2G C2G C3G O3G 61.3(9) . . . . ? 
C1G C2G C3G O3G -176.6(7) . . . . ? 
O2G C2G C3G C4G -177.6(6) . . . . ? 
C1G C2G C3G C4G -55.5(9) . . . . ? 
O3G C3G C4G O4G -60.2(8) . . . . ? 
C2G C3G C4G O4G 176.5(6) . . . . ? 
O3G C3G C4G C5G 177.4(6) . . . . ? 
C2G C3G C4G C5G 54.1(8) . . . . ? 
C3G C4G O4G C1F 123.9(7) . . . . ? 
C5G C4G O4G C1F -117.7(7) . . . . ? 
O5F C1F O4G C4G 104.4(7) . . . . ? 
C2F C1F O4G C4G -136.0(7) . . . . ? 
O4G C4G C5G O5G -175.7(6) . . . . ? 
C3G C4G C5G O5G -55.2(8) . . . . ? 
O4G C4G C5G C6G 63.5(9) . . . . ? 
C3G C4G C5G C6G -176.0(7) . . . . ? 
O4A C1G O5G C5G 63.1(8) . . . . ? 
C2G C1G O5G C5G -57.3(8) . . . . ? 
C4G C5G O5G C1G 61.1(8) . . . . ? 
C6G C5G O5G C1G -176.9(7) . . . . ? 
O5G C5G C6G O6G 53.0(10) . . . . ? 
C4G C5G C6G O6G 175.8(8) . . . . ? 
O12W O20A O20C O20D 65(21) 2_554 . . . ? 
C19 N1 C1 C2 163.4(12) . . . . ? 
C20 N1 C1 C2 -69.4(14) . . . . ? 
N1 C1 C2 C3 179.2(12) . . . . ? 
C1 C2 C3 C4 133.7(15) . . . . ? 
C2 C3 C4 C18 9(2) . . . . ? 
C2 C3 C4 C5 177.8(14) . . . . ? 
C3 C4 C5 C10 127.5(13) . . . . ? 
C18 C4 C5 C10 -64.1(16) . . . . ? 
C3 C4 C5 C6 -51.0(16) . . . . ? 
C18 C4 C5 C6 117.5(13) . . . . ? 
C10 C5 C6 C7 1(2) . . . . ? 
C4 C5 C6 C7 179.4(13) . . . . ? 
C5 C6 C7 C8 -2(2) . . . . ? 
C6 C7 C8 C9 1(3) . . . . ? 
C7 C8 C9 C10 1(2) . . . . ? 
C6 C5 C10 C9 1.0(18) . . . . ? 
C4 C5 C10 C9 -177.4(12) . . . . ? 
C6 C5 C10 C11 -179.6(12) . . . . ? 
C4 C5 C10 C11 2.0(18) . . . . ? 
C8 C9 C10 C5 -2.2(19) . . . . ? 
C8 C9 C10 C11 178.4(13) . . . . ? 
C5 C10 C11 C12 30.0(19) . . . . ? 
C9 C10 C11 C12 -150.6(13) . . . . ? 
C10 C11 C12 C13 1(2) . . . . ? 
C11 C12 C13 C14 144.4(13) . . . . ? 
C11 C12 C13 C18 -38(2) . . . . ? 
C18 C13 C14 C15 2.1(17) . . . . ? 
C12 C13 C14 C15 179.9(12) . . . . ? 
C13 C14 C15 C16 1(2) . . . . ? 
C14 C15 C16 C17 -3(2) . . . . ? 
C15 C16 C17 C18 1.9(19) . . . . ? 
C16 C17 C18 C4 172.4(12) . . . . ? 
C16 C17 C18 C13 1.4(19) . . . . ? 
C3 C4 C18 C17 51.2(17) . . . . ? 
C5 C4 C18 C17 -116.3(14) . . . . ? 
C3 C4 C18 C13 -136.8(13) . . . . ? 
C5 C4 C18 C13 55.8(14) . . . . ? 
C14 C13 C18 C17 -3.5(17) . . . . ? 
C12 C13 C18 C17 179.1(13) . . . . ? 
C14 C13 C18 C4 -175.2(10) . . . . ? 
C12 C13 C18 C4 7.5(18) . . . . ? 
 
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 
O3A H3OA O2G  0.82 1.96 2.781(9) 176.9 . 
O3A H3OA O4A  0.82 2.42 2.811(8) 110.5 . 
O3B H3OB O2A  0.82 1.85 2.659(8) 169.7 . 
O3B H3OB O4B  0.82 2.28 2.660(8) 108.4 . 
O3C H3OC O2B  0.82 1.94 2.752(9) 168.5 . 
O6C H6OC O2G  0.86 2.24 2.933(10) 137.7 4_556 
O3D H3OD O2C  0.82 2.01 2.827(10) 173.4 . 
O3D H3OD O4D  0.82 2.33 2.748(8) 112.6 . 
O3E H3OE O2D  0.82 2.10 2.680(11) 127.7 . 
O3F H3OF O6B  0.82 1.95 2.759(8) 170.8 4_546 
O3G H3OG O6C  0.82 1.92 2.725(10) 169.2 4_546 
C4B H4B O5E  0.98 2.60 3.532(9) 159.2 1_655 
C1E H1E O2A  0.98 2.42 3.369(10) 163.2 1_455 
C1F H1F O3D  0.98 2.25 3.207(10) 165.9 2_455 
C1 H1C1 O6A  0.97 2.26 2.823(14) 116.0 4_546 
 
_diffrn_measured_fraction_theta_max    0.893 
_diffrn_reflns_theta_full              87.64 
_diffrn_measured_fraction_theta_full   0.893 
_refine_diff_density_max    0.422 
_refine_diff_density_min   -0.303 
_refine_diff_density_rms    0.071 
