 
data_cdamtr-16 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 'amitriptyline / beta cyclodextrin complex'
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
  'C42 H70 O35, C20 H23 N, O13.1'
_chemical_formula_sum 
 'C62 H93 N O48.10' 
_chemical_formula_weight          1621.97 
 
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            '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                    15.1868(15) 
_cell_length_b                    18.5587(18) 
_cell_length_c                    29.501(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      8314.7(14) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     6848 
_cell_measurement_theta_min       2.36 
_cell_measurement_theta_max       26.1 
 
_exptl_crystal_description        'platelet' 
_exptl_crystal_colour             clourless 
_exptl_crystal_size_max           0.38 
_exptl_crystal_size_mid           0.35 
_exptl_crystal_size_min           0.06 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.296 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3427 
_exptl_absorpt_coefficient_mu     0.113 
_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      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             110431 
_diffrn_reflns_av_R_equivalents   0.0527 
_diffrn_reflns_av_sigmaI/netI     0.0357 
_diffrn_reflns_limit_h_min        -21 
_diffrn_reflns_limit_h_max        21 
_diffrn_reflns_limit_k_min        -26 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          1.76 
_diffrn_reflns_theta_max          30.00 
_reflns_number_total              20064 
_reflns_number_gt                 14979 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection      'Bruker APEX2'
_computing_cell_refinement      'Bruker SAINT'
_computing_data_reduction       'Bruker SAINT'  
_computing_structure_solution   'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_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. 
; 
 
_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)+(0.1359P)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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.4(7) 
_refine_ls_number_reflns          20064 
_refine_ls_number_parameters      1102 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0895 
_refine_ls_R_factor_gt            0.0680 
_refine_ls_wR_factor_ref          0.1972 
_refine_ls_wR_factor_gt           0.1830 
_refine_ls_goodness_of_fit_ref    1.028 
_refine_ls_restrained_S_all       1.028 
_refine_ls_shift/su_max           0.076 
_refine_ls_shift/su_mean          0.002 
 
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 0.25066(17) 0.09902(15) 0.77649(10) 0.0385(6) Uani 1 1 d . . . 
H1A H 0.3099 0.1173 0.7702 0.046 Uiso 1 1 calc R . . 
C2A C 0.25767(17) 0.03551(16) 0.80920(10) 0.0404(6) Uani 1 1 d . . . 
H2A H 0.2933 0.0504 0.8353 0.048 Uiso 1 1 calc R . . 
O2A O 0.30244(14) -0.02183(12) 0.78637(8) 0.0521(5) Uani 1 1 d . . . 
H2OA H 0.2973 -0.0591 0.8011 0.078 Uiso 1 1 calc R . . 
C3A C 0.16785(16) 0.01223(14) 0.82622(10) 0.0381(6) Uani 1 1 d . . . 
H3A H 0.1351 -0.0096 0.8011 0.046 Uiso 1 1 calc R . . 
O3A O 0.18021(14) -0.04025(13) 0.86063(8) 0.0541(6) Uani 1 1 d . . . 
H3OA H 0.1332 -0.0481 0.8734 0.081 Uiso 1 1 calc R . . 
C4A C 0.11685(16) 0.07690(14) 0.84356(10) 0.0344(5) Uani 1 1 d . . . 
H4A H 0.1464 0.0970 0.8703 0.041 Uiso 1 1 calc R . . 
O4A O 0.03111(11) 0.05128(10) 0.85583(6) 0.0350(4) Uani 1 1 d . . . 
C5A C 0.11142(19) 0.13320(14) 0.80680(11) 0.0402(6) Uani 1 1 d . . . 
H5A H 0.0841 0.1116 0.7800 0.048 Uiso 1 1 calc R . . 
O5A O 0.20020(14) 0.15462(10) 0.79542(8) 0.0458(5) Uani 1 1 d . . . 
C6A C 0.0603(3) 0.19986(17) 0.81966(13) 0.0585(9) Uani 1 1 d . . . 
H6A1 H 0.0671 0.2357 0.7960 0.070 Uiso 1 1 calc R . . 
H6A2 H -0.0017 0.1878 0.8217 0.070 Uiso 1 1 calc R . . 
O6A O 0.0877(2) 0.22963(16) 0.86109(12) 0.0816(9) Uani 1 1 d . . . 
H6OA H 0.0743 0.2024 0.8819 0.122 Uiso 1 1 calc R . . 
C1B C 0.25539(17) 0.09499(16) 0.59828(10) 0.0397(6) Uani 1 1 d . . . 
H1B H 0.2839 0.1009 0.5687 0.048 Uiso 1 1 calc R . . 
C2B C 0.28995(18) 0.02667(16) 0.62122(11) 0.0429(6) Uani 1 1 d . . . 
H2B H 0.3539 0.0306 0.6248 0.052 Uiso 1 1 calc R . . 
O2B O 0.27046(17) -0.03500(13) 0.59391(9) 0.0572(6) Uani 1 1 d . . . 
H2OB H 0.3084 -0.0395 0.5743 0.086 Uiso 1 1 calc R . . 
C3B C 0.24848(16) 0.01817(13) 0.66730(10) 0.0359(5) Uani 1 1 d . . . 
H3B H 0.1851 0.0100 0.6636 0.043 Uiso 1 1 calc R . . 
O3B O 0.28602(14) -0.04195(10) 0.69007(8) 0.0462(5) Uani 1 1 d . . . 
H3OB H 0.2805 -0.0368 0.7175 0.069 Uiso 1 1 calc R . . 
C4B C 0.26228(15) 0.08576(13) 0.69493(9) 0.0320(5) Uani 1 1 d . . . 
H4B H 0.3248 0.0904 0.7026 0.038 Uiso 1 1 calc R . . 
O4B O 0.21247(11) 0.07565(10) 0.73569(7) 0.0367(4) Uani 1 1 d . . . 
C5B C 0.23232(16) 0.15306(13) 0.66962(10) 0.0354(6) Uani 1 1 d . . . 
H5B H 0.1683 0.1509 0.6655 0.043 Uiso 1 1 calc R . . 
O5B O 0.27362(12) 0.15562(10) 0.62584(7) 0.0408(4) Uani 1 1 d . . . 
C6B C 0.2556(2) 0.22315(14) 0.69267(11) 0.0443(6) Uani 1 1 d . . . 
H6B1 H 0.2377 0.2630 0.6735 0.053 Uiso 1 1 calc R . . 
H6B2 H 0.2232 0.2268 0.7209 0.053 Uiso 1 1 calc R . . 
O6B O 0.34651(15) 0.22885(12) 0.70173(9) 0.0524(5) Uani 1 1 d . . . 
H6OB H 0.3540 0.2365 0.7288 0.079 Uiso 1 1 calc R . . 
C1C C -0.04571(16) 0.10365(14) 0.50651(10) 0.0361(6) Uani 1 1 d . . . 
H1C H -0.0834 0.1125 0.4801 0.043 Uiso 1 1 calc R . . 
C2C C 0.01906(17) 0.04469(16) 0.49507(10) 0.0406(6) Uani 1 1 d . . . 
H2C H 0.0534 0.0590 0.4684 0.049 Uiso 1 1 calc R . . 
O2C O -0.02949(15) -0.01929(12) 0.48491(9) 0.0544(6) Uani 1 1 d . . . 
H2OC H 0.0043 -0.0506 0.4759 0.082 Uiso 1 1 calc R . . 
C3C C 0.08067(17) 0.03221(14) 0.53452(10) 0.0375(6) Uani 1 1 d . . . 
H3C H 0.0461 0.0136 0.5600 0.045 Uiso 1 1 calc R . . 
O3C O 0.14494(16) -0.02051(13) 0.52267(9) 0.0565(6) Uani 1 1 d . . . 
H3OC H 0.1839 -0.0287 0.5445 0.085 Uiso 1 1 d R . . 
C4C C 0.12512(17) 0.10177(14) 0.54950(10) 0.0359(6) Uani 1 1 d . . . 
H4C H 0.1705 0.1159 0.5276 0.043 Uiso 1 1 calc R . . 
O4C O 0.16379(11) 0.08675(11) 0.59225(7) 0.0385(4) Uani 1 1 d . . . 
C5C C 0.05797(17) 0.16236(13) 0.55529(10) 0.0369(6) Uani 1 1 d . . . 
H5C H 0.0227 0.1532 0.5825 0.044 Uiso 1 1 calc R . . 
O5C O 0.00086(12) 0.16779(10) 0.51695(7) 0.0405(4) Uani 1 1 d . . . 
C6C C 0.1031(2) 0.23557(16) 0.55982(14) 0.0525(8) Uani 1 1 d . . . 
H6C1 H 0.1471 0.2338 0.5836 0.063 Uiso 1 1 calc R . . 
H6C2 H 0.1321 0.2481 0.5316 0.063 Uiso 1 1 calc R . . 
O6C O 0.03856(19) 0.28755(12) 0.57040(11) 0.0685(7) Uani 1 1 d . . . 
H6OC H 0.0167 0.3262 0.5875 0.103 Uiso 1 1 d R . . 
C1D C -0.36449(18) 0.0812(2) 0.57679(11) 0.0524(8) Uani 1 1 d . . . 
H1D H -0.4274 0.0919 0.5735 0.063 Uiso 1 1 calc R . . 
C2D C -0.3361(2) 0.0321(2) 0.53722(12) 0.0563(9) Uani 1 1 d . . . 
H2D H -0.3501 0.0569 0.5088 0.068 Uiso 1 1 calc R . . 
O2D O -0.3828(2) -0.0325(2) 0.53803(10) 0.0819(10) Uani 1 1 d . . . 
H2OD H -0.3710 -0.0546 0.5613 0.123 Uiso 1 1 calc R . . 
C3D C -0.23690(19) 0.02140(17) 0.53933(11) 0.0438(6) Uani 1 1 d . . . 
H3D H -0.2219 -0.0039 0.5674 0.053 Uiso 1 1 calc R . . 
O3D O -0.21013(16) -0.02113(15) 0.50167(8) 0.0576(6) Uani 1 1 d . . . 
H3OD H -0.1562 -0.0219 0.5003 0.086 Uiso 1 1 calc R . . 
O4D O -0.09865(11) 0.08170(11) 0.54299(7) 0.0387(4) Uani 1 1 d . . . 
C4D C -0.19239(17) 0.09428(17) 0.53917(10) 0.0404(6) Uani 1 1 d . . . 
H4D H -0.2053 0.1195 0.5108 0.048 Uiso 1 1 calc R . . 
C5D C -0.22428(18) 0.13867(18) 0.57907(11) 0.0462(7) Uani 1 1 d . . . 
H5D H -0.2081 0.1143 0.6073 0.055 Uiso 1 1 calc R . . 
O5D O -0.31817(14) 0.14586(14) 0.57694(8) 0.0557(6) Uani 1 1 d . . . 
C6D C -0.1900(2) 0.2148(2) 0.58008(15) 0.0624(9) Uani 1 1 d . . . 
H6D1 H -0.2094 0.2383 0.6077 0.075 Uiso 1 1 calc R . . 
H6D2 H -0.1261 0.2141 0.5801 0.075 Uiso 1 1 calc R . . 
O6OD O -0.2206(2) 0.25422(17) 0.54191(12) 0.0791(8) Uani 1 1 d . . . 
H6OD H -0.1868 0.2482 0.5206 0.119 Uiso 1 1 calc R . . 
C1E C -0.50265(16) -0.00985(15) 0.72969(10) 0.0392(6) Uani 1 1 d . . . 
H1E H -0.5552 -0.0200 0.7479 0.047 Uiso 1 1 calc R . . 
C2E C -0.49342(18) -0.06781(16) 0.69351(11) 0.0443(6) Uani 1 1 d . . . 
H2E H -0.5478 -0.0692 0.6757 0.053 Uiso 1 1 calc R . . 
O2OE O -0.48129(18) -0.13597(13) 0.71406(10) 0.0644(6) Uani 1 1 d . . . 
H2E H -0.5291 -0.1519 0.7223 0.097 Uiso 1 1 calc R . . 
C3E C -0.41683(19) -0.05010(17) 0.66167(11) 0.0447(7) Uani 1 1 d . . . 
H3E H -0.3614 -0.0532 0.6786 0.054 Uiso 1 1 calc R . . 
O3E O -0.4147(2) -0.10026(15) 0.62505(10) 0.0733(8) Uani 1 1 d . . . 
H3OE H -0.4054 -0.0787 0.6013 0.110 Uiso 1 1 calc R . . 
C4E C -0.42800(17) 0.02632(16) 0.64382(10) 0.0397(6) Uani 1 1 d . . . 
H4E H -0.4804 0.0286 0.6245 0.048 Uiso 1 1 calc R . . 
O4E O -0.35195(12) 0.04222(14) 0.61744(7) 0.0503(5) Uani 1 1 d . . . 
C5E C -0.43759(17) 0.07977(16) 0.68275(10) 0.0399(6) Uani 1 1 d . . . 
H5E H -0.3842 0.0780 0.7014 0.048 Uiso 1 1 calc R . . 
O5E O -0.51121(12) 0.05859(11) 0.71006(7) 0.0406(4) Uani 1 1 d . . . 
C6E C -0.4532(2) 0.15630(18) 0.66833(12) 0.0492(7) Uani 1 1 d . . . 
H6E1 H -0.4616 0.1861 0.6950 0.059 Uiso 1 1 calc R . . 
H6E2 H -0.4018 0.1739 0.6523 0.059 Uiso 1 1 calc R . . 
O6E O -0.52894(16) 0.16243(14) 0.63956(9) 0.0583(6) Uani 1 1 d . . . 
H6OE H -0.5694 0.1812 0.6537 0.087 Uiso 1 1 calc R . . 
C1F C -0.33783(16) 0.00034(14) 0.88784(9) 0.0351(5) Uani 1 1 d . . . 
H1F H -0.3320 0.0039 0.9208 0.042 Uiso 1 1 calc R . . 
C2F C -0.38030(17) -0.07142(14) 0.87547(10) 0.0375(6) Uani 1 1 d . . . 
H2F H -0.4386 -0.0739 0.8896 0.045 Uiso 1 1 calc R . . 
O2F O -0.32759(14) -0.12810(11) 0.89278(8) 0.0507(5) Uani 1 1 d . . . 
H2OF H -0.3587 -0.1564 0.9069 0.076 Uiso 1 1 calc R . . 
C3F C -0.39087(17) -0.07648(14) 0.82506(10) 0.0379(6) Uani 1 1 d . . . 
H3F H -0.3323 -0.0791 0.8113 0.045 Uiso 1 1 calc R . . 
O3F O -0.43942(14) -0.13978(11) 0.81246(8) 0.0513(5) Uani 1 1 d . . . 
H3OF H -0.4054 -0.1737 0.8094 0.077 Uiso 1 1 calc R . . 
C4F C -0.43867(16) -0.01086(14) 0.80590(9) 0.0344(6) Uani 1 1 d . . . 
H4F H -0.5014 -0.0132 0.8135 0.041 Uiso 1 1 calc R . . 
O4F O -0.42736(11) -0.01365(11) 0.75793(7) 0.0402(4) Uani 1 1 d . . . 
C5F C -0.39900(18) 0.05919(14) 0.82367(10) 0.0388(6) Uani 1 1 d . . . 
H5F H -0.3401 0.0646 0.8105 0.047 Uiso 1 1 calc R . . 
O5F O -0.39032(12) 0.05780(10) 0.87167(7) 0.0393(4) Uani 1 1 d . . . 
C6F C -0.4522(2) 0.12572(16) 0.81184(12) 0.0480(7) Uani 1 1 d . . . 
H6F1 H -0.4232 0.1682 0.8239 0.058 Uiso 1 1 calc R . . 
H6F2 H -0.4558 0.1307 0.7792 0.058 Uiso 1 1 calc R . . 
O6F O -0.53826(15) 0.12012(14) 0.83031(9) 0.0583(6) Uani 1 1 d . . . 
H6OF H -0.5349 0.1112 0.8575 0.088 Uiso 1 1 calc R . . 
C1G C 0.00138(16) 0.06578(14) 0.89991(10) 0.0363(6) Uani 1 1 d . . . 
H1G H 0.0508 0.0837 0.9181 0.044 Uiso 1 1 calc R . . 
C2G C -0.03224(17) -0.00471(15) 0.92070(10) 0.0390(6) Uani 1 1 d . . . 
H2G H -0.0485 0.0044 0.9523 0.047 Uiso 1 1 calc R . . 
O2G O 0.03432(13) -0.05826(12) 0.91979(9) 0.0534(6) Uani 1 1 d . . . 
H2OG H 0.0826 -0.0389 0.9173 0.080 Uiso 1 1 calc R . . 
C3G C -0.11282(16) -0.03067(13) 0.89558(10) 0.0352(5) Uani 1 1 d . . . 
H3G H -0.0964 -0.0431 0.8644 0.042 Uiso 1 1 calc R . . 
O3G O -0.14811(13) -0.09293(10) 0.91748(8) 0.0492(5) Uani 1 1 d . . . 
H3OG H -0.1095 -0.1236 0.9200 0.074 Uiso 1 1 calc R . . 
C4G C -0.18140(15) 0.02858(13) 0.89477(10) 0.0332(5) Uani 1 1 d . . . 
H4G H -0.2017 0.0388 0.9256 0.040 Uiso 1 1 calc R . . 
O4G O -0.25368(11) 0.00220(10) 0.86765(6) 0.0355(4) Uani 1 1 d . . . 
C5G C -0.14212(16) 0.09679(13) 0.87358(11) 0.0373(6) Uani 1 1 d . . . 
H5G H -0.1248 0.0875 0.8421 0.045 Uiso 1 1 calc R . . 
O5G O -0.06607(12) 0.11739(10) 0.90013(7) 0.0412(4) Uani 1 1 d . . . 
C6G C -0.2044(2) 0.16010(16) 0.87570(17) 0.0623(10) Uani 1 1 d . . . 
H6G1 H -0.2564 0.1506 0.8575 0.075 Uiso 1 1 calc R . . 
H6G2 H -0.2228 0.1686 0.9067 0.075 Uiso 1 1 calc R . . 
O6G O -0.15812(17) 0.22174(13) 0.85838(13) 0.0750(8) Uani 1 1 d . . . 
H6OG H -0.1922 0.2558 0.8562 0.113 Uiso 1 1 calc R . . 
O1W O 0.3777(2) 0.24303(16) 0.79582(13) 0.0857(9) Uani 1 1 d . . . 
O2W O 0.45233(19) 0.27191(13) 0.57820(9) 0.0643(6) Uani 1 1 d . . . 
O3W O 0.6329(2) 0.32677(18) 0.57742(12) 0.0835(9) Uani 1 1 d . . . 
O4W O 0.2916(2) -0.18511(16) 0.66219(15) 0.0965(11) Uani 1 1 d . . . 
O5W O 0.3735(3) -0.1422(2) 0.82953(14) 0.0705(10) Uani 0.70 1 d P . . 
O6W O 0.3709(4) -0.2151(3) 0.74507(18) 0.0809(14) Uani 0.60 1 d P . . 
O7W O 0.4006(6) 0.6798(5) 0.5603(3) 0.088(2) Uani 0.40 1 d P . . 
O8W O 0.4061(8) -0.1514(10) 0.5890(6) 0.111(6) Uani 0.30 1 d P . . 
O9W O 0.4244(7) 0.1507(7) 0.5026(4) 0.062(3) Uani 0.30 1 d P . . 
O9' O 0.4194(4) 0.1871(2) 0.50177(19) 0.0633(13) Uani 0.70 1 d P . . 
O10W O 0.7442(2) 0.8082(2) 0.6203(3) 0.073(2) Uani 0.772(17) 1 d P . . 
O10' O 0.7318(9) 0.7905(8) 0.6446(7) 0.062(4) Uiso 0.228(17) 1 d P . . 
O11W O 0.2050(5) 0.0355(4) 0.4282(3) 0.133(2) Uani 0.70 1 d P . . 
O12W O 0.7524(16) 0.8321(6) 0.5017(4) 0.097(4) Uani 0.40 1 d P . . 
O12A O 0.773(2) 0.8252(16) 0.5144(13) 0.083(8) Uiso 0.20 1 d P . . 
O12B O 0.729(2) 0.8299(15) 0.5265(12) 0.116(9) Uiso 0.20 1 d P . . 
O13W O 0.5801(4) 0.5891(4) 0.57768(19) 0.0813(19) Uani 0.50 1 d P . . 
O13' O 0.5382(9) 0.6289(7) 0.5719(5) 0.059(3) Uiso 0.20 1 d P . . 
O14W O 0.4244(2) 0.0165(3) 0.52394(15) 0.0770(12) Uani 0.70 1 d P . . 
O14B O 0.3405(11) 0.0504(9) 0.4847(6) 0.068(4) Uiso 0.20 1 d P . . 
O14C O 0.4306(9) -0.0743(8) 0.5355(5) 0.050(3) Uiso 0.20 1 d P . . 
O15W O 0.4253(14) 0.8166(11) 0.5948(7) 0.102(6) Uiso 0.30 1 d P . . 
O15' O 0.4508(13) 0.7900(12) 0.6070(7) 0.089(5) Uiso 0.20 1 d P . . 
O16W O 0.7053(10) 0.7057(9) 0.5608(5) 0.075(4) Uiso 0.20 1 d P . . 
O16' O 0.7273(13) 0.6559(12) 0.5662(7) 0.100(5) Uiso 0.20 1 d P . . 
O17W O 0.4349(13) -0.0487(13) 0.5327(7) 0.079(5) Uiso 0.20 1 d P . . 
O18W O 0.2326(15) -0.0360(12) 0.4393(8) 0.108(6) Uiso 0.20 1 d P . . 
O19W O 0.3691(14) 0.0440(11) 0.4988(7) 0.086(5) Uiso 0.20 1 d P . . 
O20W O 0.3045(16) -0.1598(13) 0.8303(8) 0.055(5) Uiso 0.10 1 d P . . 
O21W O 0.337(3) -0.127(2) 0.5032(13) 0.094(10) Uiso 0.10 1 d P . . 
O14' O 0.302(2) -0.0978(18) 0.4715(12) 0.082(8) Uiso 0.10 1 d P . . 
N1 N 0.0441(3) -0.21990(18) 0.56697(13) 0.0818(11) Uani 1 1 d . . . 
C1 C -0.0034(3) -0.1546(2) 0.58295(16) 0.0753(12) Uani 1 1 d . . . 
H11 H -0.0646 -0.1664 0.5890 0.090 Uiso 1 1 calc R . . 
H12 H -0.0018 -0.1177 0.5597 0.090 Uiso 1 1 calc R . . 
C2 C 0.0394(3) -0.1267(2) 0.62553(16) 0.0752(12) Uani 1 1 d . . . 
H21 H 0.1001 -0.1141 0.6192 0.090 Uiso 1 1 calc R . . 
H22 H 0.0392 -0.1643 0.6484 0.090 Uiso 1 1 calc R . . 
C3 C -0.0085(3) -0.0616(2) 0.64340(16) 0.0738(12) Uani 1 1 d . . . 
H3 H -0.0260 -0.0277 0.6220 0.089 Uiso 1 1 calc R . . 
C4 C -0.0288(2) -0.04724(19) 0.68666(14) 0.0585(9) Uani 1 1 d . . . 
C5 C -0.0697(2) 0.0229(2) 0.69745(14) 0.0597(9) Uani 1 1 d . . . 
C6 C -0.0288(3) 0.0845(2) 0.6808(2) 0.0911(16) Uani 1 1 d . . . 
H6 H 0.0198 0.0791 0.6619 0.109 Uiso 1 1 calc R . . 
C7 C -0.0566(5) 0.1517(3) 0.6908(3) 0.135(3) Uani 1 1 d . . . 
H7 H -0.0249 0.1916 0.6808 0.162 Uiso 1 1 calc R . . 
C8 C -0.1318(6) 0.1605(3) 0.7158(3) 0.142(3) Uani 1 1 d . . . 
H8 H -0.1548 0.2063 0.7207 0.171 Uiso 1 1 calc R . . 
C9 C -0.1725(4) 0.1019(3) 0.7332(2) 0.1037(18) Uani 1 1 d . . . 
H9 H -0.2208 0.1086 0.7521 0.124 Uiso 1 1 calc R . . 
C10 C -0.1448(3) 0.0319(3) 0.72401(15) 0.0717(11) Uani 1 1 d . . . 
C11 C -0.1935(3) -0.0262(4) 0.7469(3) 0.109(2) Uani 1 1 d . . . 
H11A H -0.1953 -0.0137 0.7788 0.130 Uiso 1 1 calc R . . 
H11B H -0.2536 -0.0237 0.7360 0.130 Uiso 1 1 calc R . . 
C12 C -0.1681(3) -0.0997(3) 0.7445(3) 0.119(3) Uani 1 1 d . . . 
H12A H -0.1795 -0.1170 0.7141 0.143 Uiso 1 1 calc R . . 
H12B H -0.2052 -0.1271 0.7650 0.143 Uiso 1 1 calc R . . 
C13 C -0.0697(3) -0.1158(2) 0.75645(17) 0.0723(12) Uani 1 1 d . . . 
C14 C -0.0463(4) -0.1495(2) 0.7963(2) 0.0899(16) Uani 1 1 d . . . 
H14 H -0.0891 -0.1629 0.8172 0.108 Uiso 1 1 calc R . . 
C15 C 0.0425(6) -0.1633(3) 0.8050(3) 0.122(3) Uani 1 1 d . . . 
H15 H 0.0596 -0.1846 0.8321 0.147 Uiso 1 1 calc R . . 
C16 C 0.1065(4) -0.1446(3) 0.7720(2) 0.0952(17) Uani 1 1 d . . . 
H16 H 0.1653 -0.1567 0.7763 0.114 Uiso 1 1 calc R . . 
C17 C 0.0819(3) -0.1104(2) 0.73564(19) 0.0755(12) Uani 1 1 d . . . 
H17 H 0.1253 -0.0963 0.7153 0.091 Uiso 1 1 calc R . . 
C18 C -0.0049(2) -0.09344(18) 0.72520(16) 0.0633(10) Uani 1 1 d . . . 
C19 C -0.0081(6) -0.2588(3) 0.5346(2) 0.128(3) Uani 1 1 d . . . 
H19A H -0.0640 -0.2707 0.5479 0.192 Uiso 1 1 calc R . . 
H19B H 0.0220 -0.3022 0.5261 0.192 Uiso 1 1 calc R . . 
H19C H -0.0172 -0.2295 0.5083 0.192 Uiso 1 1 calc R . . 
C20 C 0.1336(5) -0.2019(3) 0.5476(2) 0.119(2) Uani 1 1 d . . . 
H20A H 0.1624 -0.2454 0.5381 0.179 Uiso 1 1 calc R . . 
H20B H 0.1686 -0.1785 0.5704 0.179 Uiso 1 1 calc R . . 
H20C H 0.1268 -0.1703 0.5221 0.179 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 O5A 1.401(3) . ? 
C1A O4B 1.405(3) . ? 
C1A C2A 1.527(4) . ? 
C2A O2A 1.431(4) . ? 
C2A C3A 1.516(4) . ? 
C3A O3A 1.419(3) . ? 
C3A C4A 1.517(4) . ? 
C4A O4A 1.433(3) . ? 
C4A C5A 1.508(4) . ? 
O4A C1G 1.403(3) . ? 
C5A O5A 1.445(3) . ? 
C5A C6A 1.509(4) . ? 
C6A O6A 1.405(5) . ? 
C1B O4C 1.411(3) . ? 
C1B O5B 1.416(4) . ? 
C1B C2B 1.530(4) . ? 
C2B O2B 1.431(4) . ? 
C2B C3B 1.506(4) . ? 
C3B O3B 1.422(3) . ? 
C3B C4B 1.510(4) . ? 
C4B O4B 1.433(3) . ? 
C4B C5B 1.525(4) . ? 
C5B O5B 1.436(4) . ? 
C5B C6B 1.510(4) . ? 
C6B O6B 1.411(4) . ? 
C1C O4D 1.404(3) . ? 
C1C O5C 1.418(3) . ? 
C1C C2C 1.510(4) . ? 
C2C O2C 1.430(3) . ? 
C2C C3C 1.511(4) . ? 
C3C O3C 1.426(3) . ? 
C3C C4C 1.522(4) . ? 
C4C O4C 1.419(3) . ? 
C4C C5C 1.528(4) . ? 
C5C O5C 1.429(3) . ? 
C5C C6C 1.527(4) . ? 
C6C O6C 1.410(4) . ? 
C1D O5D 1.391(4) . ? 
C1D O4E 1.413(4) . ? 
C1D C2D 1.542(5) . ? 
C2D O2D 1.393(5) . ? 
C2D C3D 1.522(4) . ? 
C3D O3D 1.422(4) . ? 
C3D C4D 1.512(4) . ? 
O4D C4D 1.447(3) . ? 
C4D C5D 1.516(4) . ? 
C5D O5D 1.433(4) . ? 
C5D C6D 1.506(5) . ? 
C6D O6OD 1.421(5) . ? 
C1E O5E 1.402(3) . ? 
C1E O4F 1.417(3) . ? 
C1E C2E 1.522(4) . ? 
C2E O2OE 1.415(4) . ? 
C2E C3E 1.531(4) . ? 
C3E O3E 1.427(4) . ? 
C3E C4E 1.522(4) . ? 
C4E O4E 1.423(3) . ? 
C4E C5E 1.525(4) . ? 
C5E O5E 1.433(3) . ? 
C5E C6E 1.501(4) . ? 
C6E O6E 1.434(4) . ? 
C1F O4G 1.410(3) . ? 
C1F O5F 1.414(3) . ? 
C1F C2F 1.524(4) . ? 
C2F O2F 1.417(3) . ? 
C2F C3F 1.499(5) . ? 
C3F O3F 1.436(3) . ? 
C3F C4F 1.526(4) . ? 
C4F O4F 1.427(4) . ? 
C4F C5F 1.526(4) . ? 
C5F O5F 1.422(4) . ? 
C5F C6F 1.516(4) . ? 
C6F O6F 1.420(4) . ? 
C1G O5G 1.402(3) . ? 
C1G C2G 1.532(4) . ? 
C2G O2G 1.418(3) . ? 
C2G C3G 1.509(4) . ? 
C3G O3G 1.428(3) . ? 
C3G C4G 1.515(3) . ? 
C4G O4G 1.444(3) . ? 
C4G C5G 1.533(3) . ? 
C5G O5G 1.447(3) . ? 
C5G C6G 1.510(4) . ? 
C6G O6G 1.437(4) . ? 
O5W O20W 1.10(2) . ? 
O8W O15W 0.68(2) 1_545 ? 
O8W O15' 1.39(3) 1_545 ? 
O9W O9' 0.680(11) . ? 
O10W O10' 0.811(17) . ? 
O11W O18W 1.43(2) . ? 
O12W O12A 0.51(3) . ? 
O12W O12B 0.81(3) . ? 
O12A O12B 0.77(4) . ? 
O13W O13' 0.990(13) . ? 
O14W O19W 1.23(2) . ? 
O14W O17W 1.25(2) . ? 
O14W O14C 1.722(16) . ? 
O14B O19W 0.61(2) . ? 
O15W O8W 0.68(2) 1_565 ? 
O15W O15' 0.72(2) . ? 
O15' O8W 1.39(3) 1_565 ? 
O16W O16' 0.99(2) . ? 
O21W O14' 1.21(5) . ? 
N1 C19 1.435(8) . ? 
N1 C1 1.488(6) . ? 
N1 C20 1.512(8) . ? 
C1 C2 1.506(7) . ? 
C2 C3 1.506(5) . ? 
C3 C4 1.340(6) . ? 
C4 C18 1.470(6) . ? 
C4 C5 1.476(5) . ? 
C5 C6 1.390(6) . ? 
C5 C10 1.394(5) . ? 
C6 C7 1.350(7) . ? 
C7 C8 1.370(10) . ? 
C8 C9 1.353(9) . ? 
C9 C10 1.394(7) . ? 
C10 C11 1.471(7) . ? 
C11 C12 1.420(8) . ? 
C12 C13 1.563(8) . ? 
C13 C14 1.379(8) . ? 
C13 C18 1.411(6) . ? 
C14 C15 1.396(10) . ? 
C15 C16 1.418(11) . ? 
C16 C17 1.300(8) . ? 
C17 C18 1.390(6) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O5A C1A O4B 110.1(2) . . ? 
O5A C1A C2A 110.8(2) . . ? 
O4B C1A C2A 109.4(2) . . ? 
O2A C2A C3A 111.8(2) . . ? 
O2A C2A C1A 108.0(2) . . ? 
C3A C2A C1A 111.5(2) . . ? 
O3A C3A C2A 108.3(2) . . ? 
O3A C3A C4A 111.7(2) . . ? 
C2A C3A C4A 110.2(2) . . ? 
O4A C4A C5A 111.2(2) . . ? 
O4A C4A C3A 106.7(2) . . ? 
C5A C4A C3A 109.5(2) . . ? 
C1G O4A C4A 117.6(2) . . ? 
O5A C5A C4A 107.9(2) . . ? 
O5A C5A C6A 108.2(2) . . ? 
C4A C5A C6A 114.5(2) . . ? 
C1A O5A C5A 113.6(2) . . ? 
O6A C6A C5A 112.9(3) . . ? 
O4C C1B O5B 110.6(2) . . ? 
O4C C1B C2B 107.7(2) . . ? 
O5B C1B C2B 109.7(2) . . ? 
O2B C2B C3B 109.8(2) . . ? 
O2B C2B C1B 110.1(2) . . ? 
C3B C2B C1B 110.0(2) . . ? 
O3B C3B C2B 109.9(2) . . ? 
O3B C3B C4B 110.0(2) . . ? 
C2B C3B C4B 110.0(2) . . ? 
O4B C4B C3B 105.71(19) . . ? 
O4B C4B C5B 111.15(19) . . ? 
C3B C4B C5B 112.0(2) . . ? 
C1A O4B C4B 117.42(18) . . ? 
O5B C5B C6B 105.9(2) . . ? 
O5B C5B C4B 109.7(2) . . ? 
C6B C5B C4B 114.5(2) . . ? 
C1B O5B C5B 113.86(19) . . ? 
O6B C6B C5B 112.3(2) . . ? 
O4D C1C O5C 111.3(2) . . ? 
O4D C1C C2C 109.5(2) . . ? 
O5C C1C C2C 109.4(2) . . ? 
O2C C2C C1C 108.2(2) . . ? 
O2C C2C C3C 110.7(2) . . ? 
C1C C2C C3C 110.0(2) . . ? 
O3C C3C C2C 109.9(2) . . ? 
O3C C3C C4C 110.5(2) . . ? 
C2C C3C C4C 111.6(2) . . ? 
O4C C4C C3C 106.0(2) . . ? 
O4C C4C C5C 108.7(2) . . ? 
C3C C4C C5C 111.1(2) . . ? 
C1B O4C C4C 119.9(2) . . ? 
O5C C5C C6C 106.2(2) . . ? 
O5C C5C C4C 111.6(2) . . ? 
C6C C5C C4C 111.4(2) . . ? 
C1C O5C C5C 114.5(2) . . ? 
O6C C6C C5C 108.5(3) . . ? 
O5D C1D O4E 111.8(3) . . ? 
O5D C1D C2D 111.8(2) . . ? 
O4E C1D C2D 107.6(3) . . ? 
O2D C2D C3D 113.0(4) . . ? 
O2D C2D C1D 110.7(3) . . ? 
C3D C2D C1D 108.8(3) . . ? 
O3D C3D C4D 111.5(2) . . ? 
O3D C3D C2D 108.9(3) . . ? 
C4D C3D C2D 109.0(3) . . ? 
C1C O4D C4D 117.2(2) . . ? 
O4D C4D C3D 107.2(2) . . ? 
O4D C4D C5D 110.0(2) . . ? 
C3D C4D C5D 109.9(2) . . ? 
O5D C5D C6D 104.9(3) . . ? 
O5D C5D C4D 109.5(3) . . ? 
C6D C5D C4D 114.5(3) . . ? 
C1D O5D C5D 115.0(2) . . ? 
O6OD C6D C5D 110.8(3) . . ? 
O5E C1E O4F 111.3(2) . . ? 
O5E C1E C2E 111.1(2) . . ? 
O4F C1E C2E 107.6(2) . . ? 
O2OE C2E C1E 110.1(3) . . ? 
O2OE C2E C3E 110.8(2) . . ? 
C1E C2E C3E 110.4(2) . . ? 
O3E C3E C4E 110.4(3) . . ? 
O3E C3E C2E 110.0(3) . . ? 
C4E C3E C2E 109.1(2) . . ? 
O4E C4E C3E 107.0(2) . . ? 
O4E C4E C5E 110.8(2) . . ? 
C3E C4E C5E 110.9(2) . . ? 
C1D O4E C4E 117.4(2) . . ? 
O5E C5E C6E 107.2(2) . . ? 
O5E C5E C4E 108.6(2) . . ? 
C6E C5E C4E 114.7(3) . . ? 
C1E O5E C5E 114.1(2) . . ? 
O6E C6E C5E 111.7(3) . . ? 
O4G C1F O5F 110.5(2) . . ? 
O4G C1F C2F 107.7(2) . . ? 
O5F C1F C2F 109.9(2) . . ? 
O2F C2F C3F 111.8(2) . . ? 
O2F C2F C1F 108.9(2) . . ? 
C3F C2F C1F 109.7(2) . . ? 
O3F C3F C2F 111.3(2) . . ? 
O3F C3F C4F 108.2(2) . . ? 
C2F C3F C4F 111.6(2) . . ? 
O4F C4F C5F 108.9(2) . . ? 
O4F C4F C3F 106.3(2) . . ? 
C5F C4F C3F 111.4(2) . . ? 
C1E O4F C4F 118.98(19) . . ? 
O5F C5F C6F 107.1(2) . . ? 
O5F C5F C4F 111.3(2) . . ? 
C6F C5F C4F 113.8(2) . . ? 
C1F O5F C5F 113.7(2) . . ? 
O6F C6F C5F 110.0(2) . . ? 
O5G C1G O4A 111.7(2) . . ? 
O5G C1G C2G 109.7(2) . . ? 
O4A C1G C2G 108.3(2) . . ? 
O2G C2G C3G 110.2(2) . . ? 
O2G C2G C1G 110.7(2) . . ? 
C3G C2G C1G 110.3(2) . . ? 
O3G C3G C2G 109.9(2) . . ? 
O3G C3G C4G 109.7(2) . . ? 
C2G C3G C4G 109.5(2) . . ? 
O4G C4G C3G 106.6(2) . . ? 
O4G C4G C5G 110.5(2) . . ? 
C3G C4G C5G 109.8(2) . . ? 
C1F O4G C4G 117.6(2) . . ? 
O5G C5G C6G 105.8(2) . . ? 
O5G C5G C4G 108.0(2) . . ? 
C6G C5G C4G 112.4(2) . . ? 
C1G O5G C5G 113.59(19) . . ? 
O6G C6G C5G 107.3(2) . . ? 
O15W O8W O15' 10(2) 1_545 1_545 ? 
O12A O12W O12B 66(4) . . ? 
O12W O12A O12B 77(5) . . ? 
O12A O12B O12W 37(3) . . ? 
O19W O14W O17W 127.9(14) . . ? 
O19W O14W O14C 124.2(11) . . ? 
O17W O14W O14C 4.2(12) . . ? 
O8W O15W O15' 161(5) 1_565 . ? 
O15W O15' O8W 9(2) . 1_565 ? 
O14B O19W O14W 166(4) . . ? 
C19 N1 C1 110.6(5) . . ? 
C19 N1 C20 110.9(5) . . ? 
C1 N1 C20 112.1(4) . . ? 
N1 C1 C2 109.5(4) . . ? 
C1 C2 C3 111.0(4) . . ? 
C4 C3 C2 127.2(4) . . ? 
C3 C4 C18 124.3(3) . . ? 
C3 C4 C5 118.5(4) . . ? 
C18 C4 C5 116.8(3) . . ? 
C6 C5 C10 117.8(4) . . ? 
C6 C5 C4 117.4(3) . . ? 
C10 C5 C4 124.8(4) . . ? 
C7 C6 C5 122.9(5) . . ? 
C6 C7 C8 119.2(6) . . ? 
C9 C8 C7 119.3(5) . . ? 
C8 C9 C10 122.5(5) . . ? 
C9 C10 C5 118.0(4) . . ? 
C9 C10 C11 116.2(5) . . ? 
C5 C10 C11 125.6(4) . . ? 
C12 C11 C10 123.0(5) . . ? 
C11 C12 C13 115.6(4) . . ? 
C14 C13 C18 120.7(5) . . ? 
C14 C13 C12 121.7(4) . . ? 
C18 C13 C12 117.6(5) . . ? 
C13 C14 C15 119.2(5) . . ? 
C14 C15 C16 119.4(6) . . ? 
C17 C16 C15 119.2(6) . . ? 
C16 C17 C18 124.5(5) . . ? 
C17 C18 C13 116.7(5) . . ? 
C17 C18 C4 122.5(4) . . ? 
C13 C18 C4 120.3(3) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
O5A C1A C2A O2A 174.5(2) . . . . ? 
O4B C1A C2A O2A 53.0(3) . . . . ? 
O5A C1A C2A C3A 51.3(3) . . . . ? 
O4B C1A C2A C3A -70.2(3) . . . . ? 
O2A C2A C3A O3A 66.4(3) . . . . ? 
C1A C2A C3A O3A -172.5(2) . . . . ? 
O2A C2A C3A C4A -171.2(2) . . . . ? 
C1A C2A C3A C4A -50.1(3) . . . . ? 
O3A C3A C4A O4A -63.7(3) . . . . ? 
C2A C3A C4A O4A 175.9(2) . . . . ? 
O3A C3A C4A C5A 175.8(2) . . . . ? 
C2A C3A C4A C5A 55.5(3) . . . . ? 
C5A C4A O4A C1G -114.9(3) . . . . ? 
C3A C4A O4A C1G 125.7(2) . . . . ? 
O4A C4A C5A O5A -178.3(2) . . . . ? 
C3A C4A C5A O5A -60.7(3) . . . . ? 
O4A C4A C5A C6A 61.1(3) . . . . ? 
C3A C4A C5A C6A 178.7(3) . . . . ? 
O4B C1A O5A C5A 61.7(3) . . . . ? 
C2A C1A O5A C5A -59.4(3) . . . . ? 
C4A C5A O5A C1A 64.4(3) . . . . ? 
C6A C5A O5A C1A -171.1(3) . . . . ? 
O5A C5A C6A O6A -69.6(3) . . . . ? 
C4A C5A C6A O6A 50.7(4) . . . . ? 
O4C C1B C2B O2B 58.6(3) . . . . ? 
O5B C1B C2B O2B 179.0(2) . . . . ? 
O4C C1B C2B C3B -62.4(3) . . . . ? 
O5B C1B C2B C3B 58.0(3) . . . . ? 
O2B C2B C3B O3B 63.6(3) . . . . ? 
C1B C2B C3B O3B -175.2(2) . . . . ? 
O2B C2B C3B C4B -175.2(2) . . . . ? 
C1B C2B C3B C4B -54.0(3) . . . . ? 
O3B C3B C4B O4B -65.2(2) . . . . ? 
C2B C3B C4B O4B 173.63(19) . . . . ? 
O3B C3B C4B C5B 173.6(2) . . . . ? 
C2B C3B C4B C5B 52.4(3) . . . . ? 
O5A C1A O4B C4B 116.2(2) . . . . ? 
C2A C1A O4B C4B -121.8(2) . . . . ? 
C3B C4B O4B C1A 139.7(2) . . . . ? 
C5B C4B O4B C1A -98.6(2) . . . . ? 
O4B C4B C5B O5B -171.17(18) . . . . ? 
C3B C4B C5B O5B -53.2(3) . . . . ? 
O4B C4B C5B C6B 69.9(3) . . . . ? 
C3B C4B C5B C6B -172.1(2) . . . . ? 
O4C C1B O5B C5B 57.3(3) . . . . ? 
C2B C1B O5B C5B -61.4(3) . . . . ? 
C6B C5B O5B C1B -177.2(2) . . . . ? 
C4B C5B O5B C1B 58.7(3) . . . . ? 
O5B C5B C6B O6B -65.9(3) . . . . ? 
C4B C5B C6B O6B 55.1(3) . . . . ? 
O4D C1C C2C O2C 57.6(3) . . . . ? 
O5C C1C C2C O2C 179.7(2) . . . . ? 
O4D C1C C2C C3C -63.5(3) . . . . ? 
O5C C1C C2C C3C 58.7(3) . . . . ? 
O2C C2C C3C O3C 63.8(3) . . . . ? 
C1C C2C C3C O3C -176.6(2) . . . . ? 
O2C C2C C3C C4C -173.3(2) . . . . ? 
C1C C2C C3C C4C -53.7(3) . . . . ? 
O3C C3C C4C O4C -70.8(3) . . . . ? 
C2C C3C C4C O4C 166.6(2) . . . . ? 
O3C C3C C4C C5C 171.2(2) . . . . ? 
C2C C3C C4C C5C 48.7(3) . . . . ? 
O5B C1B O4C C4C 108.7(3) . . . . ? 
C2B C1B O4C C4C -131.4(2) . . . . ? 
C3C C4C O4C C1B 121.0(2) . . . . ? 
C5C C4C O4C C1B -119.5(2) . . . . ? 
O4C C4C C5C O5C -165.0(2) . . . . ? 
C3C C4C C5C O5C -48.7(3) . . . . ? 
O4C C4C C5C C6C 76.5(3) . . . . ? 
C3C C4C C5C C6C -167.3(3) . . . . ? 
O4D C1C O5C C5C 59.5(3) . . . . ? 
C2C C1C O5C C5C -61.6(3) . . . . ? 
C6C C5C O5C C1C 178.5(2) . . . . ? 
C4C C5C O5C C1C 56.9(3) . . . . ? 
O5C C5C C6C O6C 65.1(3) . . . . ? 
C4C C5C C6C O6C -173.1(3) . . . . ? 
O5D C1D C2D O2D 179.4(3) . . . . ? 
O4E C1D C2D O2D 56.4(3) . . . . ? 
O5D C1D C2D C3D 54.7(4) . . . . ? 
O4E C1D C2D C3D -68.4(3) . . . . ? 
O2D C2D C3D O3D 59.2(4) . . . . ? 
C1D C2D C3D O3D -177.4(3) . . . . ? 
O2D C2D C3D C4D -178.9(3) . . . . ? 
C1D C2D C3D C4D -55.5(4) . . . . ? 
O5C C1C O4D C4D 104.4(3) . . . . ? 
C2C C1C O4D C4D -134.5(2) . . . . ? 
C1C O4D C4D C3D 116.8(3) . . . . ? 
C1C O4D C4D C5D -123.7(3) . . . . ? 
O3D C3D C4D O4D -61.9(3) . . . . ? 
C2D C3D C4D O4D 177.8(2) . . . . ? 
O3D C3D C4D C5D 178.6(2) . . . . ? 
C2D C3D C4D C5D 58.3(3) . . . . ? 
O4D C4D C5D O5D -175.3(2) . . . . ? 
C3D C4D C5D O5D -57.6(3) . . . . ? 
O4D C4D C5D C6D 67.2(4) . . . . ? 
C3D C4D C5D C6D -175.1(3) . . . . ? 
O4E C1D O5D C5D 63.5(3) . . . . ? 
C2D C1D O5D C5D -57.2(4) . . . . ? 
C6D C5D O5D C1D -178.5(3) . . . . ? 
C4D C5D O5D C1D 58.1(4) . . . . ? 
O5D C5D C6D O6OD -56.4(3) . . . . ? 
C4D C5D C6D O6OD 63.7(4) . . . . ? 
O5E C1E C2E O2OE 177.6(2) . . . . ? 
O4F C1E C2E O2OE 55.6(3) . . . . ? 
O5E C1E C2E C3E 54.9(3) . . . . ? 
O4F C1E C2E C3E -67.1(3) . . . . ? 
O2OE C2E C3E O3E 64.1(3) . . . . ? 
C1E C2E C3E O3E -173.6(3) . . . . ? 
O2OE C2E C3E C4E -174.7(3) . . . . ? 
C1E C2E C3E C4E -52.4(3) . . . . ? 
O3E C3E C4E O4E -63.6(3) . . . . ? 
C2E C3E C4E O4E 175.4(2) . . . . ? 
O3E C3E C4E C5E 175.6(2) . . . . ? 
C2E C3E C4E C5E 54.6(3) . . . . ? 
O5D C1D O4E C4E 120.4(3) . . . . ? 
C2D C1D O4E C4E -116.6(3) . . . . ? 
C3E C4E O4E C1D 140.1(3) . . . . ? 
C5E C4E O4E C1D -99.0(3) . . . . ? 
O4E C4E C5E O5E -176.0(2) . . . . ? 
C3E C4E C5E O5E -57.4(3) . . . . ? 
O4E C4E C5E C6E 64.1(3) . . . . ? 
C3E C4E C5E C6E -177.3(2) . . . . ? 
O4F C1E O5E C5E 59.4(3) . . . . ? 
C2E C1E O5E C5E -60.5(3) . . . . ? 
C6E C5E O5E C1E -174.5(2) . . . . ? 
C4E C5E O5E C1E 61.1(3) . . . . ? 
O5E C5E C6E O6E -64.6(3) . . . . ? 
C4E C5E C6E O6E 56.0(3) . . . . ? 
O4G C1F C2F O2F 60.8(3) . . . . ? 
O5F C1F C2F O2F -178.8(2) . . . . ? 
O4G C1F C2F C3F -61.9(3) . . . . ? 
O5F C1F C2F C3F 58.5(3) . . . . ? 
O2F C2F C3F O3F 65.5(3) . . . . ? 
C1F C2F C3F O3F -173.61(19) . . . . ? 
O2F C2F C3F C4F -173.5(2) . . . . ? 
C1F C2F C3F C4F -52.6(3) . . . . ? 
O3F C3F C4F O4F -69.9(3) . . . . ? 
C2F C3F C4F O4F 167.3(2) . . . . ? 
O3F C3F C4F C5F 171.5(2) . . . . ? 
C2F C3F C4F C5F 48.7(3) . . . . ? 
O5E C1E O4F C4F 103.5(3) . . . . ? 
C2E C1E O4F C4F -134.6(2) . . . . ? 
C5F C4F O4F C1E -112.9(2) . . . . ? 
C3F C4F O4F C1E 127.0(2) . . . . ? 
O4F C4F C5F O5F -166.79(19) . . . . ? 
C3F C4F C5F O5F -49.8(3) . . . . ? 
O4F C4F C5F C6F 72.1(3) . . . . ? 
C3F C4F C5F C6F -170.9(2) . . . . ? 
O4G C1F O5F C5F 56.2(3) . . . . ? 
C2F C1F O5F C5F -62.5(3) . . . . ? 
C6F C5F O5F C1F -176.8(2) . . . . ? 
C4F C5F O5F C1F 58.2(3) . . . . ? 
O5F C5F C6F O6F -63.7(3) . . . . ? 
C4F C5F C6F O6F 59.8(3) . . . . ? 
C4A O4A C1G O5G 108.9(2) . . . . ? 
C4A O4A C1G C2G -130.1(2) . . . . ? 
O5G C1G C2G O2G 178.6(2) . . . . ? 
O4A C1G C2G O2G 56.3(3) . . . . ? 
O5G C1G C2G C3G 56.4(3) . . . . ? 
O4A C1G C2G C3G -65.9(3) . . . . ? 
O2G C2G C3G O3G 62.4(3) . . . . ? 
C1G C2G C3G O3G -175.1(2) . . . . ? 
O2G C2G C3G C4G -177.1(2) . . . . ? 
C1G C2G C3G C4G -54.6(3) . . . . ? 
O3G C3G C4G O4G -63.3(3) . . . . ? 
C2G C3G C4G O4G 176.0(2) . . . . ? 
O3G C3G C4G C5G 177.0(2) . . . . ? 
C2G C3G C4G C5G 56.3(3) . . . . ? 
O5F C1F O4G C4G 103.8(2) . . . . ? 
C2F C1F O4G C4G -136.3(2) . . . . ? 
C3G C4G O4G C1F 123.3(2) . . . . ? 
C5G C4G O4G C1F -117.5(2) . . . . ? 
O4G C4G C5G O5G -175.60(19) . . . . ? 
C3G C4G C5G O5G -58.3(3) . . . . ? 
O4G C4G C5G C6G 68.1(3) . . . . ? 
C3G C4G C5G C6G -174.7(3) . . . . ? 
O4A C1G O5G C5G 58.6(3) . . . . ? 
C2G C1G O5G C5G -61.6(3) . . . . ? 
C6G C5G O5G C1G -176.8(2) . . . . ? 
C4G C5G O5G C1G 62.6(3) . . . . ? 
O5G C5G C6G O6G 57.8(4) . . . . ? 
C4G C5G C6G O6G 175.4(3) . . . . ? 
O17W O14W O19W O14B -15(16) . . . . ? 
O14C O14W O19W O14B -18(16) . . . . ? 
C19 N1 C1 C2 164.0(4) . . . . ? 
C20 N1 C1 C2 -71.7(5) . . . . ? 
N1 C1 C2 C3 -178.5(3) . . . . ? 
C1 C2 C3 C4 137.4(5) . . . . ? 
C2 C3 C4 C18 1.5(7) . . . . ? 
C2 C3 C4 C5 174.9(4) . . . . ? 
C3 C4 C5 C6 -50.5(6) . . . . ? 
C18 C4 C5 C6 123.4(4) . . . . ? 
C3 C4 C5 C10 131.1(5) . . . . ? 
C18 C4 C5 C10 -55.0(5) . . . . ? 
C10 C5 C6 C7 2.9(10) . . . . ? 
C4 C5 C6 C7 -175.6(7) . . . . ? 
C5 C6 C7 C8 -4.8(13) . . . . ? 
C6 C7 C8 C9 5.7(14) . . . . ? 
C7 C8 C9 C10 -5.0(13) . . . . ? 
C8 C9 C10 C5 3.1(10) . . . . ? 
C8 C9 C10 C11 177.7(7) . . . . ? 
C6 C5 C10 C9 -1.9(7) . . . . ? 
C4 C5 C10 C9 176.4(5) . . . . ? 
C6 C5 C10 C11 -175.9(6) . . . . ? 
C4 C5 C10 C11 2.5(8) . . . . ? 
C9 C10 C11 C12 -173.7(7) . . . . ? 
C5 C10 C11 C12 0.3(10) . . . . ? 
C10 C11 C12 C13 51.3(10) . . . . ? 
C11 C12 C13 C14 108.0(6) . . . . ? 
C11 C12 C13 C18 -70.9(7) . . . . ? 
C18 C13 C14 C15 -1.9(7) . . . . ? 
C12 C13 C14 C15 179.3(5) . . . . ? 
C13 C14 C15 C16 -2.1(7) . . . . ? 
C14 C15 C16 C17 4.8(8) . . . . ? 
C15 C16 C17 C18 -3.5(7) . . . . ? 
C16 C17 C18 C13 -0.5(6) . . . . ? 
C16 C17 C18 C4 172.4(4) . . . . ? 
C14 C13 C18 C17 3.2(6) . . . . ? 
C12 C13 C18 C17 -177.9(4) . . . . ? 
C14 C13 C18 C4 -169.9(4) . . . . ? 
C12 C13 C18 C4 9.1(6) . . . . ? 
C3 C4 C18 C17 59.3(6) . . . . ? 
C5 C4 C18 C17 -114.2(4) . . . . ? 
C3 C4 C18 C13 -128.0(4) . . . . ? 
C5 C4 C18 C13 58.5(5) . . . . ? 
 
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 2.04 2.840(3) 164.7 . 
O6A H6OA O5G  0.82 2.71 3.335(4) 134.8 . 
O6A H6OA O4A  0.82 2.98 3.423(3) 116.3 . 
O3B H3OB O2A  0.82 2.08 2.876(3) 164.8 . 
O3B H3OB O4B  0.82 2.39 2.797(3) 111.6 . 
O3C H3OC O2B  0.89 1.97 2.850(4) 173.5 . 
O6C H6OC O2G  0.94 2.29 3.082(3) 141.7 4_556 
O2D H2OD O3E  0.82 2.17 2.899(4) 148.9 . 
O3D H3OD O2C  0.82 1.98 2.788(3) 169.3 . 
O3E H3OE O2D  0.82 2.08 2.899(4) 175.0 . 
O6E H6OE O6B  0.82 2.10 2.909(4) 167.5 1_455 
O3F H3OF O6B  0.82 2.04 2.848(3) 166.7 4_546 
O3G H3OG O6C  0.82 1.99 2.796(3) 167.0 4_546 
C1 H11 O6A  0.97 2.45 2.997(5) 115.1 4_546 
C1E H1E O2A  0.98 2.44 3.407(3) 168.0 1_455 
 
_diffrn_measured_fraction_theta_max    0.826 
_diffrn_reflns_theta_full              30.00 
_diffrn_measured_fraction_theta_full   0.826 
_refine_diff_density_max    0.551 
_refine_diff_density_min   -0.348 
_refine_diff_density_rms    0.083 
