 
data_3 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C184 H150 Cl10 N44 O46' 
_chemical_formula_weight          4067.98 
 
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' 
 'Cl'  'Cl'   0.3639   0.7018 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P21/c 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    27.8066(6) 
_cell_length_b                    14.6508(3) 
_cell_length_c                    44.3633(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.670(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      18065.4(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.496 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              8400 
_exptl_absorpt_coefficient_mu     2.228 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6642 
_exptl_absorpt_correction_T_max   0.7310 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       193(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'micro-focus rotating anode' 
_diffrn_radiation_monochromator   mirrors
_diffrn_measurement_device_type   'Rigaku RAXIS Rapid' 
_diffrn_measurement_method        ω-scans 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             62026 
_diffrn_reflns_av_R_equivalents   0.0265 
_diffrn_reflns_av_sigmaI/netI     0.0083 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -28 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          6.33 
_diffrn_reflns_theta_max          29.88 
_reflns_number_total              5067 
_reflns_number_gt                 4928 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear' 
_computing_cell_refinement        'CrystalClear'
_computing_data_reduction         'CrystalClear' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The weak diffraction intensity of the crystals and crystal decomposition
only allowed the collection of a relatively small dataset. In view of
the large number of parameters (there are four independent molecules in
the asymetric unit), an isotropic refinement of the structure was possible
but not an inisotropic refinement. Though the structure is most certainly
correct, the diffraction quality is poor, leading to a level of error in
the atomic positions. For this reason, protons belonging to water molecules
could not be located.
; 
 
_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)+(0.1843P)²+197.6365P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5067 
_refine_ls_number_parameters      1137 
_refine_ls_number_restraints      296 
_refine_ls_R_factor_all           0.0994 
_refine_ls_R_factor_gt            0.0984 
_refine_ls_wR_factor_ref          0.2815 
_refine_ls_wR_factor_gt           0.2803 
_refine_ls_goodness_of_fit_ref    1.082 
_refine_ls_restrained_S_all       1.053 
_refine_ls_shift/su_max           0.160 
_refine_ls_shift/su_mean          0.036 
 
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 
Cl1 Cl 0.17223(18) 0.1475(3) 0.46300(11) 0.056(2) Uiso 1 1 d U . . 
Cl2 Cl 0.07536(17) 0.1689(3) 0.48312(11) 0.053(2) Uiso 1 1 d U . . 
Cl3 Cl 0.42931(18) 0.8410(4) 0.01645(12) 0.062(2) Uiso 1 1 d U . . 
Cl4 Cl 0.3314(2) 0.8105(4) 0.03048(14) 0.102(3) Uiso 1 1 d U . . 
Cl5 Cl 0.1050(2) 0.0025(4) 0.45502(13) 0.085(2) Uiso 1 1 d U . . 
Cl6 Cl 0.3771(2) 0.9743(4) 0.04842(14) 0.103(3) Uiso 1 1 d U . . 
O201 O 0.4556(3) 0.0253(7) 0.3801(2) 0.031(4) Uiso 1 1 d . . . 
O202 O 0.3989(4) 0.2170(7) 0.3794(2) 0.036(4) Uiso 1 1 d . . . 
O203 O 0.1036(4) 0.7446(8) 0.1229(2) 0.053(4) Uiso 1 1 d . . . 
O204 O 0.0462(4) 0.9370(7) 0.1198(2) 0.038(4) Uiso 1 1 d . . . 
Cl25 Cl 0.1930(3) 0.4256(6) 0.2308(2) 0.187(4) Uiso 1 1 d DU . . 
Cl26 Cl 0.1489(3) 0.3298(6) 0.2762(2) 0.186(4) Uiso 1 1 d DU . . 
Cl27 Cl 0.3506(4) 0.6437(7) 0.2241(2) 0.197(4) Uiso 1 1 d DU . . 
Cl28 Cl 0.3068(4) 0.5403(7) 0.2682(2) 0.219(4) Uiso 1 1 d DU . . 
O209 O 0.2494(5) 0.6440(8) 0.2276(3) 0.061(4) Uiso 1 1 d DU . . 
O210 O 0.2513(5) 0.3317(8) 0.2757(3) 0.059(4) Uiso 1 1 d DU . . 
C250 C 0.2910(9) 0.613(2) 0.2358(7) 0.215(16) Uiso 1 1 d DU . . 
C251 C 0.2098(9) 0.345(2) 0.2630(6) 0.188(14) Uiso 1 1 d DU . . 
O1 O 0.5601(4) -0.2193(8) 0.4352(2) 0.034(4) Uiso 1 1 d U . . 
O2 O 0.4965(4) -0.2579(8) 0.4632(3) 0.036(4) Uiso 1 1 d U . . 
O3 O 0.5059(4) 0.0585(7) 0.4348(2) 0.028(4) Uiso 1 1 d U . . 
O4 O 0.4108(4) 0.2622(7) 0.4927(3) 0.029(4) Uiso 1 1 d U . . 
O5 O 0.5223(4) 0.4387(8) 0.3657(2) 0.034(4) Uiso 1 1 d U . . 
O6 O 0.5107(5) -0.0284(9) 0.2701(3) 0.064(5) Uiso 1 1 d U . . 
O7 O 0.3230(4) -0.2035(9) 0.3551(3) 0.052(4) Uiso 1 1 d U . . 
O8 O 0.3406(4) 0.1211(7) 0.3388(2) 0.028(4) Uiso 1 1 d U . . 
O9 O 0.2312(4) 0.2927(8) 0.3973(3) 0.058(4) Uiso 1 1 d U . . 
O10 O 0.2625(4) 0.3793(11) 0.3589(3) 0.053(4) Uiso 1 1 d U . . 
O11 O 0.4235(4) -0.1785(8) 0.3974(3) 0.031(4) Uiso 1 1 d U . . 
O12 O 0.3689(4) -0.2281(9) 0.4296(2) 0.037(4) Uiso 1 1 d U . . 
O13 O 0.3775(4) 0.0940(8) 0.4182(2) 0.038(4) Uiso 1 1 d U . . 
O14 O 0.2745(4) 0.2620(7) 0.4814(3) 0.035(4) Uiso 1 1 d U . . 
O15 O 0.3735(4) 0.5527(10) 0.3739(3) 0.052(4) Uiso 1 1 d U . . 
O16 O 0.4201(5) 0.2073(10) 0.2423(3) 0.084(5) Uiso 1 1 d U . . 
O17 O 0.2608(5) -0.1442(11) 0.2852(3) 0.069(5) Uiso 1 1 d U . . 
O18 O 0.2196(4) 0.1614(8) 0.3118(2) 0.027(4) Uiso 1 1 d U . . 
O19 O 0.1013(4) 0.1752(8) 0.3866(3) 0.037(4) Uiso 1 1 d U . . 
O20 O 0.1119(4) 0.3126(9) 0.3627(2) 0.026(4) Uiso 1 1 d U . . 
O21 O 0.0852(4) 0.7090(7) 0.0074(3) 0.034(4) Uiso 1 1 d U . . 
O22 O 0.2347(5) 0.5807(12) 0.1449(3) 0.080(5) Uiso 1 1 d U . . 
O23 O 0.2642(5) 0.6669(10) 0.1033(4) 0.088(5) Uiso 1 1 d U . . 
O24 O 0.1604(4) 0.8435(7) 0.1629(2) 0.028(4) Uiso 1 1 d U . . 
O25 O 0.1822(4) 1.1652(9) 0.1449(3) 0.047(4) Uiso 1 1 d U . . 
O26 O 0.3904(4) 0.6634(9) 0.1377(2) 0.028(4) Uiso 1 1 d U . . 
O27 O 0.3955(4) 0.7988(8) 0.1127(3) 0.038(4) Uiso 1 1 d U . . 
O28 O 0.2806(4) 0.8089(8) 0.1893(2) 0.026(4) Uiso 1 1 d U . . 
O29 O 0.2373(5) 1.1131(11) 0.2173(3) 0.066(5) Uiso 1 1 d U . . 
O30 O 0.0795(5) 0.7621(10) 0.2599(3) 0.081(5) Uiso 1 1 d U . . 
O31 O 0.1250(4) 0.4064(9) 0.1318(3) 0.045(4) Uiso 1 1 d U . . 
O32 O 0.2191(4) 0.6795(7) 0.0187(3) 0.036(4) Uiso 1 1 d U . . 
O33 O 0.1196(4) 0.8566(8) 0.0815(2) 0.038(4) Uiso 1 1 d U . . 
O34 O 0.1368(4) 1.1799(8) 0.0711(2) 0.030(4) Uiso 1 1 d U . . 
O35 O 0.0807(4) 1.1330(8) 0.1032(2) 0.028(4) Uiso 1 1 d U . . 
O36 O -0.0594(4) 1.1907(8) 0.0673(2) 0.031(4) Uiso 1 1 d U . . 
O37 O 0.0048(4) 1.2313(8) 0.0394(2) 0.034(4) Uiso 1 1 d U . . 
O38 O -0.0079(4) 0.9144(7) 0.0664(3) 0.033(4) Uiso 1 1 d U . . 
O39 O -0.0204(4) 0.5305(8) 0.1356(2) 0.033(4) Uiso 1 1 d U . . 
O40 O -0.0084(4) 1.0023(8) 0.2292(3) 0.052(4) Uiso 1 1 d U . . 
N1 N 0.5100(5) -0.1113(11) 0.4473(3) 0.030(5) Uiso 1 1 d U . . 
H1N H 0.5262 -0.0808 0.4338 0.036 Uiso 1 1 calc R . . 
N2 N 0.4773(6) 0.0289(13) 0.4569(4) 0.035(5) Uiso 1 1 d U . . 
N3 N 0.4569(4) 0.1774(11) 0.4617(3) 0.017(4) Uiso 1 1 d U . . 
H3N H 0.4773 0.1834 0.4470 0.021 Uiso 1 1 calc R . . 
N4 N 0.4692(5) 0.3243(10) 0.4258(3) 0.023(5) Uiso 1 1 d U . . 
N5 N 0.4884(5) 0.2969(11) 0.3666(3) 0.027(5) Uiso 1 1 d U . . 
H5N H 0.4697 0.2623 0.3775 0.033 Uiso 1 1 calc R . . 
N6 N 0.4876(5) 0.1731(12) 0.3361(3) 0.031(5) Uiso 1 1 d U . . 
N7 N 0.4793(5) 0.0371(12) 0.3105(3) 0.037(5) Uiso 1 1 d U . . 
H7N H 0.4611 0.0251 0.3259 0.044 Uiso 1 1 calc R . . 
N8 N 0.4167(5) -0.0965(10) 0.3148(3) 0.025(5) Uiso 1 1 d U . . 
N9 N 0.3409(5) -0.0548(11) 0.3451(3) 0.031(5) Uiso 1 1 d U . . 
H9N H 0.3605 -0.0195 0.3351 0.038 Uiso 1 1 calc R . . 
N10 N 0.3084(5) 0.0825(12) 0.3573(3) 0.024(5) Uiso 1 1 d U . . 
N11 N 0.2830(5) 0.2345(11) 0.3645(3) 0.024(5) Uiso 1 1 d U . . 
H11N H 0.3067 0.2483 0.3526 0.028 Uiso 1 1 calc R . . 
N12 N 0.3802(5) -0.0773(10) 0.4196(3) 0.014(4) Uiso 1 1 d U . . 
H12N H 0.3969 -0.0403 0.4083 0.017 Uiso 1 1 calc R . . 
N13 N 0.3461(6) 0.0558(12) 0.4363(3) 0.029(5) Uiso 1 1 d U . . 
N14 N 0.3223(5) 0.2013(12) 0.4461(3) 0.024(5) Uiso 1 1 d U . . 
H14N H 0.3413 0.2137 0.4312 0.029 Uiso 1 1 calc R . . 
N15 N 0.3376(5) 0.3763(11) 0.4231(3) 0.029(5) Uiso 1 1 d U . . 
N16 N 0.3732(4) 0.4007(10) 0.3665(3) 0.027(5) Uiso 1 1 d U . . 
H16N H 0.3694 0.3478 0.3755 0.032 Uiso 1 1 calc R . . 
N17 N 0.3748(5) 0.3166(11) 0.3239(4) 0.030(5) Uiso 1 1 d U . . 
N18 N 0.3760(5) 0.2142(11) 0.2836(3) 0.035(5) Uiso 1 1 d U . . 
H18N H 0.3557 0.1844 0.2949 0.042 Uiso 1 1 calc R . . 
N19 N 0.3349(6) 0.0473(12) 0.2692(3) 0.033(5) Uiso 1 1 d U . . 
N20 N 0.2527(5) 0.0058(10) 0.2961(3) 0.028(5) Uiso 1 1 d U . . 
H20N H 0.2643 0.0609 0.2934 0.033 Uiso 1 1 calc R . . 
N21 N 0.1971(6) 0.0871(11) 0.3216(3) 0.027(5) Uiso 1 1 d U . . 
N22 N 0.1466(5) 0.1882(10) 0.3456(3) 0.023(5) Uiso 1 1 d U . . 
H22N H 0.1594 0.2282 0.3334 0.028 Uiso 1 1 calc R . . 
N23 N 0.2171(5) 0.7224(11) 0.1377(3) 0.025(5) Uiso 1 1 d U . . 
H23N H 0.1937 0.7109 0.1501 0.030 Uiso 1 1 calc R . . 
N24 N 0.1941(6) 0.8735(12) 0.1438(3) 0.030(5) Uiso 1 1 d U . . 
N25 N 0.1638(5) 1.0176(11) 0.1550(3) 0.031(5) Uiso 1 1 d U . . 
H25N H 0.1439 0.9853 0.1658 0.037 Uiso 1 1 calc R . . 
N26 N 0.0880(5) 1.0641(10) 0.1849(3) 0.022(5) Uiso 1 1 d U . . 
N27 N 0.0229(5) 0.9312(12) 0.1894(3) 0.033(5) Uiso 1 1 d U . . 
H27N H 0.0424 0.9410 0.1745 0.039 Uiso 1 1 calc R . . 
N28 N 0.3532(5) 0.7865(10) 0.1558(3) 0.025(5) Uiso 1 1 d U . . 
H28N H 0.3415 0.7468 0.1686 0.030 Uiso 1 1 calc R . . 
N29 N 0.3030(5) 0.8824(11) 0.1795(3) 0.017(4) Uiso 1 1 d U . . 
N30 N 0.2470(5) 0.9632(9) 0.2059(3) 0.023(5) Uiso 1 1 d U . . 
H30N H 0.2358 0.9077 0.2087 0.028 Uiso 1 1 calc R . . 
N31 N 0.1638(6) 0.9193(12) 0.2324(3) 0.033(5) Uiso 1 1 d U . . 
N32 N 0.1235(5) 0.7520(10) 0.2184(3) 0.031(5) Uiso 1 1 d U . . 
H32N H 0.1445 0.7805 0.2072 0.038 Uiso 1 1 calc R . . 
N33 N 0.1245(5) 0.6479(11) 0.1790(4) 0.025(5) Uiso 1 1 d U . . 
N34 N 0.1250(4) 0.5592(10) 0.1369(4) 0.034(5) Uiso 1 1 d U . . 
H34N H 0.1287 0.6103 0.1269 0.041 Uiso 1 1 calc R . . 
N35 N 0.1588(5) 0.5742(11) 0.0793(4) 0.027(5) Uiso 1 1 d U . . 
N36 N 0.1747(4) 0.7438(11) 0.0542(3) 0.023(5) Uiso 1 1 d U . . 
H36N H 0.1555 0.7312 0.0691 0.028 Uiso 1 1 calc R . . 
N37 N 0.1524(5) 0.8947(12) 0.0643(3) 0.021(5) Uiso 1 1 d U . . 
N38 N 0.1224(5) 1.0294(10) 0.0811(3) 0.017(4) Uiso 1 1 d U . . 
H38N H 0.1039 0.9938 0.0917 0.020 Uiso 1 1 calc R . . 
N39 N -0.0090(5) 1.0831(10) 0.0550(3) 0.017(4) Uiso 1 1 d U . . 
H39N H -0.0246 1.0518 0.0686 0.020 Uiso 1 1 calc R . . 
N40 N 0.0206(5) 0.9436(11) 0.0451(3) 0.022(5) Uiso 1 1 d U . . 
N41 N 0.0397(4) 0.7929(11) 0.0385(3) 0.019(4) Uiso 1 1 d U . . 
H41N H 0.0195 0.7867 0.0533 0.023 Uiso 1 1 calc R . . 
N42 N 0.0289(4) 0.6462(10) 0.0747(3) 0.018(4) Uiso 1 1 d U . . 
N43 N 0.0123(4) 0.6730(10) 0.1344(3) 0.024(5) Uiso 1 1 d U . . 
H43N H 0.0314 0.7070 0.1236 0.029 Uiso 1 1 calc R . . 
N44 N 0.0147(5) 0.7956(12) 0.1638(3) 0.025(5) Uiso 1 1 d U . . 
C1 C 0.6303(7) -0.3066(12) 0.4284(5) 0.032(6) Uiso 1 1 d U . . 
C2 C 0.6644(6) -0.3049(10) 0.4517(4) 0.023(6) Uiso 1 1 d U . . 
H2 H 0.6551 -0.3110 0.4720 0.028 Uiso 1 1 calc R . . 
C3 C 0.7116(6) -0.2945(10) 0.4450(4) 0.020(6) Uiso 1 1 d U . . 
H3 H 0.7348 -0.2917 0.4611 0.024 Uiso 1 1 calc R . . 
C4 C 0.7274(7) -0.2877(11) 0.4162(4) 0.043(6) Uiso 1 1 d U . . 
H4 H 0.7607 -0.2818 0.4124 0.052 Uiso 1 1 calc R . . 
C5 C 0.6937(7) -0.2896(12) 0.3929(5) 0.057(7) Uiso 1 1 d U . . 
H5A H 0.7030 -0.2830 0.3725 0.068 Uiso 1 1 calc R . . 
C6 C 0.6456(8) -0.3015(12) 0.3997(5) 0.055(7) Uiso 1 1 d U . . 
H6 H 0.6224 -0.3062 0.3836 0.067 Uiso 1 1 calc R . . 
C7 C 0.5774(6) -0.3144(12) 0.4352(4) 0.028(6) Uiso 1 1 d U . . 
H7A H 0.5601 -0.3508 0.4195 0.034 Uiso 1 1 calc R . . 
H7B H 0.5730 -0.3434 0.4551 0.034 Uiso 1 1 calc R . . 
C8 C 0.5195(8) -0.2032(17) 0.4495(5) 0.039(7) Uiso 1 1 d U . . 
C9 C 0.4777(7) -0.0613(15) 0.4638(4) 0.027(6) Uiso 1 1 d U . . 
C10 C 0.4477(6) -0.0935(13) 0.4862(4) 0.027(6) Uiso 1 1 d U . . 
H10 H 0.4463 -0.1565 0.4912 0.032 Uiso 1 1 calc R . . 
C11 C 0.4207(6) -0.0311(12) 0.5003(4) 0.022(6) Uiso 1 1 d U . . 
H11A H 0.4002 -0.0514 0.5157 0.027 Uiso 1 1 calc R . . 
C12 C 0.4213(6) 0.0616(11) 0.4935(4) 0.007(5) Uiso 1 1 d U . . 
H12 H 0.4018 0.1038 0.5039 0.009 Uiso 1 1 calc R . . 
C13 C 0.4510(6) 0.0899(15) 0.4713(4) 0.019(6) Uiso 1 1 d U . . 
C14 C 0.4368(6) 0.2575(13) 0.4707(4) 0.019(6) Uiso 1 1 d U . . 
C15 C 0.4526(6) 0.3401(13) 0.4536(4) 0.020(6) Uiso 1 1 d U . . 
C16 C 0.4496(6) 0.4276(13) 0.4664(4) 0.029(6) Uiso 1 1 d U . . 
H16 H 0.4368 0.4359 0.4858 0.035 Uiso 1 1 calc R . . 
C17 C 0.4657(5) 0.5013(13) 0.4500(4) 0.026(6) Uiso 1 1 d U . . 
H17 H 0.4658 0.5611 0.4583 0.031 Uiso 1 1 calc R . . 
C18 C 0.4812(6) 0.4859(13) 0.4222(4) 0.032(6) Uiso 1 1 d U . . 
H18 H 0.4910 0.5358 0.4101 0.038 Uiso 1 1 calc R . . 
C19 C 0.4831(5) 0.3977(14) 0.4107(4) 0.015(5) Uiso 1 1 d U . . 
C20 C 0.4988(6) 0.3768(15) 0.3791(4) 0.029(6) Uiso 1 1 d U . . 
C21 C 0.5008(6) 0.2589(14) 0.3407(5) 0.018(6) Uiso 1 1 d U . . 
C22 C 0.5267(6) 0.3038(15) 0.3181(5) 0.051(7) Uiso 1 1 d U . . 
H22 H 0.5359 0.3661 0.3197 0.061 Uiso 1 1 calc R . . 
C23 C 0.5374(8) 0.2519(18) 0.2939(6) 0.090(8) Uiso 1 1 d U . . 
H23A H 0.5557 0.2794 0.2786 0.108 Uiso 1 1 calc R . . 
C24 C 0.5241(7) 0.1638(16) 0.2900(5) 0.068(7) Uiso 1 1 d U . . 
H24 H 0.5333 0.1305 0.2727 0.081 Uiso 1 1 calc R . . 
C25 C 0.4963(6) 0.1233(15) 0.3121(5) 0.030(6) Uiso 1 1 d U . . 
C26 C 0.4824(8) -0.0373(16) 0.2918(5) 0.046(7) Uiso 1 1 d U . . 
C27 C 0.4543(7) -0.1147(15) 0.2963(4) 0.034(6) Uiso 1 1 d U . . 
C28 C 0.4637(7) -0.2033(13) 0.2853(4) 0.035(6) Uiso 1 1 d U . . 
H28A H 0.4900 -0.2162 0.2728 0.042 Uiso 1 1 calc R . . 
C29 C 0.4325(7) -0.2681(14) 0.2940(4) 0.041(6) Uiso 1 1 d U . . 
H29 H 0.4377 -0.3284 0.2868 0.049 Uiso 1 1 calc R . . 
C30 C 0.3937(6) -0.2549(13) 0.3121(4) 0.033(6) Uiso 1 1 d U . . 
H30A H 0.3722 -0.3023 0.3175 0.040 Uiso 1 1 calc R . . 
C31 C 0.3891(7) -0.1649(15) 0.3219(4) 0.035(6) Uiso 1 1 d U . . 
C32 C 0.3486(7) -0.1483(15) 0.3421(4) 0.028(6) Uiso 1 1 d U . . 
C33 C 0.3073(7) -0.0104(15) 0.3614(4) 0.031(6) Uiso 1 1 d U . . 
C34 C 0.2735(6) -0.0469(13) 0.3803(4) 0.029(6) Uiso 1 1 d U . . 
H34A H 0.2715 -0.1110 0.3833 0.034 Uiso 1 1 calc R . . 
C35 C 0.2431(6) 0.0115(12) 0.3944(4) 0.019(6) Uiso 1 1 d U . . 
H35 H 0.2200 -0.0134 0.4074 0.023 Uiso 1 1 calc R . . 
C36 C 0.2443(6) 0.1046(13) 0.3906(4) 0.025(6) Uiso 1 1 d U . . 
H36A H 0.2224 0.1426 0.4008 0.030 Uiso 1 1 calc R . . 
C37 C 0.2790(6) 0.1436(14) 0.3710(4) 0.019(6) Uiso 1 1 d U . . 
C38 C 0.2545(7) 0.3121(16) 0.3740(5) 0.041(7) Uiso 1 1 d U . . 
C39 C 0.2364(7) 0.4576(13) 0.3716(4) 0.057(7) Uiso 1 1 d U . . 
H39A H 0.2068 0.4363 0.3814 0.068 Uiso 1 1 calc R . . 
H39B H 0.2569 0.4892 0.3870 0.068 Uiso 1 1 calc R . . 
C40 C 0.2237(8) 0.5212(15) 0.3461(4) 0.049(7) Uiso 1 1 d U . . 
C41 C 0.2512(8) 0.5929(16) 0.3410(5) 0.075(8) Uiso 1 1 d U . . 
H41A H 0.2796 0.6013 0.3530 0.090 Uiso 1 1 calc R . . 
C42 C 0.2403(8) 0.6544(16) 0.3193(5) 0.075(8) Uiso 1 1 d U . . 
H42 H 0.2624 0.7021 0.3153 0.090 Uiso 1 1 calc R . . 
C43 C 0.1985(8) 0.6493(14) 0.3032(4) 0.055(7) Uiso 1 1 d U . . 
H43A H 0.1910 0.6935 0.2881 0.066 Uiso 1 1 calc R . . 
C44 C 0.1668(8) 0.5805(15) 0.3086(5) 0.073(7) Uiso 1 1 d U . . 
H44 H 0.1374 0.5760 0.2973 0.088 Uiso 1 1 calc R . . 
C45 C 0.1789(8) 0.5144(14) 0.3319(4) 0.060(7) Uiso 1 1 d U . . 
H45 H 0.1568 0.4680 0.3373 0.072 Uiso 1 1 calc R . . 
C46 C 0.4810(6) -0.2680(13) 0.3702(4) 0.025(6) Uiso 1 1 d U . . 
C47 C 0.4957(6) -0.3504(13) 0.3568(4) 0.030(6) Uiso 1 1 d U . . 
H47 H 0.4792 -0.4058 0.3607 0.036 Uiso 1 1 calc R . . 
C48 C 0.5335(6) -0.3493(13) 0.3382(4) 0.037(6) Uiso 1 1 d U . . 
H48 H 0.5434 -0.4049 0.3293 0.044 Uiso 1 1 calc R . . 
C49 C 0.5574(6) -0.2726(13) 0.3319(4) 0.026(6) Uiso 1 1 d U . . 
H49 H 0.5834 -0.2750 0.3186 0.031 Uiso 1 1 calc R . . 
C50 C 0.5449(6) -0.1891(13) 0.3446(4) 0.030(6) Uiso 1 1 d U . . 
H50 H 0.5624 -0.1351 0.3403 0.037 Uiso 1 1 calc R . . 
C51 C 0.5061(6) -0.1873(12) 0.3638(4) 0.021(6) Uiso 1 1 d U . . 
H51 H 0.4965 -0.1312 0.3725 0.026 Uiso 1 1 calc R . . 
C52 C 0.4387(6) -0.2703(12) 0.3906(4) 0.034(6) Uiso 1 1 d U . . 
H52A H 0.4118 -0.3040 0.3806 0.040 Uiso 1 1 calc R . . 
H52B H 0.4478 -0.3026 0.4096 0.040 Uiso 1 1 calc R . . 
C53 C 0.3891(8) -0.1666(17) 0.4167(5) 0.041(7) Uiso 1 1 d U . . 
C54 C 0.3477(6) -0.0368(13) 0.4384(4) 0.009(5) Uiso 1 1 d U . . 
C55 C 0.3167(6) -0.0806(13) 0.4581(4) 0.024(6) Uiso 1 1 d U . . 
H55 H 0.3160 -0.1452 0.4595 0.029 Uiso 1 1 calc R . . 
C56 C 0.2877(6) -0.0276(12) 0.4750(4) 0.023(6) Uiso 1 1 d U . . 
H56 H 0.2668 -0.0557 0.4888 0.027 Uiso 1 1 calc R . . 
C57 C 0.2882(6) 0.0669(11) 0.4725(4) 0.010(5) Uiso 1 1 d U . . 
H57 H 0.2684 0.1016 0.4853 0.012 Uiso 1 1 calc R . . 
C58 C 0.3165(6) 0.1128(14) 0.4520(4) 0.015(6) Uiso 1 1 d U . . 
C59 C 0.3033(7) 0.2741(14) 0.4597(4) 0.027(6) Uiso 1 1 d U . . 
C60 C 0.3192(6) 0.3651(13) 0.4506(4) 0.021(6) Uiso 1 1 d U . . 
C61 C 0.3116(5) 0.4394(12) 0.4704(4) 0.022(6) Uiso 1 1 d U . . 
H61 H 0.2986 0.4309 0.4897 0.026 Uiso 1 1 calc R . . 
C62 C 0.3242(5) 0.5253(13) 0.4599(4) 0.025(6) Uiso 1 1 d U . . 
H62 H 0.3198 0.5768 0.4726 0.030 Uiso 1 1 calc R . . 
C63 C 0.3422(5) 0.5375(13) 0.4327(4) 0.027(6) Uiso 1 1 d U . . 
H63 H 0.3506 0.5967 0.4259 0.032 Uiso 1 1 calc R . . 
C64 C 0.3484(6) 0.4621(15) 0.4149(4) 0.025(6) Uiso 1 1 d U . . 
C65 C 0.3659(6) 0.4745(17) 0.3843(5) 0.038(6) Uiso 1 1 d U . . 
C66 C 0.3860(6) 0.3943(15) 0.3356(5) 0.028(6) Uiso 1 1 d U . . 
C67 C 0.4099(6) 0.4654(14) 0.3216(4) 0.048(7) Uiso 1 1 d U . . 
H67 H 0.4173 0.5221 0.3311 0.058 Uiso 1 1 calc R . . 
C68 C 0.4218(6) 0.4442(14) 0.2922(5) 0.050(7) Uiso 1 1 d U . . 
H68 H 0.4373 0.4899 0.2808 0.060 Uiso 1 1 calc R . . 
C69 C 0.4128(6) 0.3646(13) 0.2789(4) 0.035(6) Uiso 1 1 d U . . 
H69 H 0.4238 0.3526 0.2592 0.042 Uiso 1 1 calc R . . 
C70 C 0.3870(6) 0.2988(15) 0.2943(5) 0.036(6) Uiso 1 1 d U . . 
C71 C 0.3905(8) 0.1627(17) 0.2575(5) 0.051(7) Uiso 1 1 d U . . 
C72 C 0.3730(8) 0.0750(16) 0.2565(4) 0.044(6) Uiso 1 1 d U . . 
C73 C 0.4005(7) 0.0143(15) 0.2366(4) 0.055(7) Uiso 1 1 d U . . 
H73 H 0.4283 0.0323 0.2261 0.065 Uiso 1 1 calc R . . 
C74 C 0.3814(7) -0.0676(15) 0.2353(4) 0.051(7) Uiso 1 1 d U . . 
H74 H 0.3976 -0.1081 0.2222 0.061 Uiso 1 1 calc R . . 
C75 C 0.3441(7) -0.1048(15) 0.2485(4) 0.052(7) Uiso 1 1 d U . . 
H75 H 0.3341 -0.1665 0.2462 0.062 Uiso 1 1 calc R . . 
C76 C 0.3209(8) -0.0373(17) 0.2671(4) 0.046(7) Uiso 1 1 d U . . 
C77 C 0.2785(8) -0.0707(17) 0.2816(4) 0.047(7) Uiso 1 1 d U . . 
C78 C 0.2123(7) -0.0011(15) 0.3135(4) 0.031(6) Uiso 1 1 d U . . 
C79 C 0.1869(6) -0.0737(13) 0.3235(4) 0.027(6) Uiso 1 1 d U . . 
H79 H 0.1960 -0.1338 0.3180 0.033 Uiso 1 1 calc R . . 
C80 C 0.1488(6) -0.0610(13) 0.3413(4) 0.024(6) Uiso 1 1 d U . . 
H80 H 0.1321 -0.1133 0.3481 0.029 Uiso 1 1 calc R . . 
C81 C 0.1327(6) 0.0243(13) 0.3502(4) 0.028(6) Uiso 1 1 d U . . 
H81 H 0.1057 0.0323 0.3626 0.033 Uiso 1 1 calc R . . 
C82 C 0.1585(7) 0.0949(15) 0.3397(4) 0.025(6) Uiso 1 1 d U . . 
C83 C 0.1185(7) 0.2245(16) 0.3674(5) 0.033(6) Uiso 1 1 d U . . 
C84 C 0.0836(6) 0.3590(12) 0.3849(4) 0.034(6) Uiso 1 1 d U . . 
H84A H 0.0640 0.3139 0.3957 0.041 Uiso 1 1 calc R . . 
H84B H 0.0615 0.4027 0.3746 0.041 Uiso 1 1 calc R . . 
C85 C 0.1158(6) 0.4093(13) 0.4071(4) 0.023(6) Uiso 1 1 d U . . 
C86 C 0.1415(6) 0.3589(12) 0.4291(4) 0.020(6) Uiso 1 1 d U . . 
H86 H 0.1369 0.2947 0.4300 0.024 Uiso 1 1 calc R . . 
C87 C 0.1735(6) 0.3996(14) 0.4493(4) 0.041(6) Uiso 1 1 d U . . 
H87 H 0.1910 0.3643 0.4639 0.049 Uiso 1 1 calc R . . 
C88 C 0.1792(6) 0.4925(13) 0.4479(4) 0.039(6) Uiso 1 1 d U . . 
H88 H 0.2021 0.5218 0.4609 0.046 Uiso 1 1 calc R . . 
C89 C 0.1514(6) 0.5442(13) 0.4274(4) 0.029(6) Uiso 1 1 d U . . 
H89 H 0.1545 0.6087 0.4275 0.034 Uiso 1 1 calc R . . 
C90 C 0.1195(6) 0.5036(13) 0.4068(4) 0.030(6) Uiso 1 1 d U . . 
H90 H 0.1008 0.5393 0.3930 0.037 Uiso 1 1 calc R . . 
C91 C 0.2801(9) 0.4424(16) 0.1567(5) 0.064(7) Uiso 1 1 d U . . 
C92 C 0.2520(10) 0.374(2) 0.1591(6) 0.116(10) Uiso 1 1 d U . . 
H92 H 0.2241 0.3657 0.1465 0.139 Uiso 1 1 calc R . . 
C93 C 0.2649(10) 0.3141(18) 0.1811(6) 0.111(9) Uiso 1 1 d U . . 
H93 H 0.2446 0.2634 0.1848 0.134 Uiso 1 1 calc R . . 
C94 C 0.3068(8) 0.3242(15) 0.1983(5) 0.078(8) Uiso 1 1 d U . . 
H94 H 0.3127 0.2819 0.2142 0.093 Uiso 1 1 calc R . . 
C95 C 0.3406(9) 0.3917(17) 0.1939(5) 0.110(9) Uiso 1 1 d U . . 
H95 H 0.3703 0.3958 0.2049 0.132 Uiso 1 1 calc R . . 
C96 C 0.3246(9) 0.4583(16) 0.1694(5) 0.084(8) Uiso 1 1 d U . . 
H96 H 0.3441 0.5078 0.1634 0.101 Uiso 1 1 calc R . . 
C97 C 0.2626(8) 0.5056(16) 0.1300(5) 0.101(9) Uiso 1 1 d U . . 
H97A H 0.2903 0.5309 0.1193 0.121 Uiso 1 1 calc R . . 
H97B H 0.2418 0.4715 0.1155 0.121 Uiso 1 1 calc R . . 
C98 C 0.2461(7) 0.6393(16) 0.1286(6) 0.040(7) Uiso 1 1 d U . . 
C99 C 0.2215(7) 0.8091(16) 0.1301(4) 0.031(6) Uiso 1 1 d U . . 
C100 C 0.2560(6) 0.8519(13) 0.1104(4) 0.027(6) Uiso 1 1 d U . . 
H100 H 0.2781 0.8142 0.1003 0.032 Uiso 1 1 calc R . . 
C101 C 0.2580(6) 0.9448(13) 0.1060(4) 0.030(6) Uiso 1 1 d U . . 
H101 H 0.2806 0.9676 0.0922 0.036 Uiso 1 1 calc R . . 
C102 C 0.2291(6) 1.0070(14) 0.1204(4) 0.043(6) Uiso 1 1 d U . . 
H102 H 0.2316 1.0712 0.1179 0.051 Uiso 1 1 calc R . . 
C103 C 0.1956(7) 0.9643(15) 0.1391(4) 0.021(6) Uiso 1 1 d U . . 
C104 C 0.1568(7) 1.1093(17) 0.1574(4) 0.039(6) Uiso 1 1 d U . . 
C105 C 0.1177(7) 1.1321(14) 0.1776(4) 0.020(6) Uiso 1 1 d U . . 
C106 C 0.1096(6) 1.2218(13) 0.1880(4) 0.025(6) Uiso 1 1 d U . . 
H106 H 0.1306 1.2697 0.1824 0.030 Uiso 1 1 calc R . . 
C107 C 0.0721(7) 1.2397(14) 0.2057(4) 0.044(6) Uiso 1 1 d U . . 
H107 H 0.0676 1.3000 0.2130 0.052 Uiso 1 1 calc R . . 
C108 C 0.0407(6) 1.1727(13) 0.2133(4) 0.025(6) Uiso 1 1 d U . . 
H108 H 0.0134 1.1853 0.2250 0.030 Uiso 1 1 calc R . . 
C109 C 0.0506(7) 1.0845(14) 0.2031(4) 0.024(6) Uiso 1 1 d U . . 
C110 C 0.0201(7) 1.0063(15) 0.2070(5) 0.042(7) Uiso 1 1 d U . . 
C111 C 0.0045(6) 0.8444(15) 0.1879(5) 0.026(6) Uiso 1 1 d U . . 
C113 C -0.2107(6) 1.2737(10) 0.0548(4) 0.025(6) Uiso 1 1 d U . . 
H113 H -0.2332 1.2786 0.0384 0.030 Uiso 1 1 calc R . . 
C114 C 0.0463(6) 0.8820(13) 0.0292(4) 0.008(5) Uiso 1 1 d U . . 
C116 C 0.0233(7) 1.0344(15) 0.0377(4) 0.027(6) Uiso 1 1 d U . . 
C117 C 0.0532(6) 1.0661(14) 0.0159(4) 0.037(6) Uiso 1 1 d U . . 
H117 H 0.0555 1.1291 0.0110 0.044 Uiso 1 1 calc R . . 
C118 C 0.0790(6) 1.0018(13) 0.0021(4) 0.024(6) Uiso 1 1 d U . . 
H118 H 0.1004 1.0224 -0.0127 0.029 Uiso 1 1 calc R . . 
C119 C 0.0775(6) 0.9087(12) 0.0072(4) 0.017(6) Uiso 1 1 d U . . 
H119 H 0.0965 0.8666 -0.0036 0.020 Uiso 1 1 calc R . . 
C121 C 0.0587(7) 0.7151(14) 0.0291(5) 0.028(6) Uiso 1 1 d U . . 
C122 C 0.0449(5) 0.6303(13) 0.0467(4) 0.011(5) Uiso 1 1 d U . . 
C124 C 0.0179(5) 0.5725(14) 0.0905(4) 0.017(6) Uiso 1 1 d U . . 
C125 C 0.0179(6) 0.4836(13) 0.0783(4) 0.031(6) Uiso 1 1 d U . . 
H125 H 0.0068 0.4339 0.0899 0.037 Uiso 1 1 calc R . . 
C126 C 0.0335(5) 0.4687(12) 0.0500(4) 0.019(6) Uiso 1 1 d U . . 
H126 H 0.0343 0.4091 0.0416 0.023 Uiso 1 1 calc R . . 
C127 C 0.0484(5) 0.5442(12) 0.0341(4) 0.019(6) Uiso 1 1 d U . . 
H127 H 0.0609 0.5371 0.0146 0.023 Uiso 1 1 calc R . . 
C128 C 0.3859(6) 0.5651(13) 0.0934(4) 0.024(6) Uiso 1 1 d U . . 
C129 C 0.3822(6) 0.4715(13) 0.0935(4) 0.028(6) Uiso 1 1 d U . . 
H129 H 0.4016 0.4361 0.1071 0.034 Uiso 1 1 calc R . . 
C130 C 0.3498(6) 0.4295(14) 0.0737(4) 0.037(6) Uiso 1 1 d U . . 
H130 H 0.3477 0.3648 0.0738 0.045 Uiso 1 1 calc R . . 
C131 C 0.3210(7) 0.4776(14) 0.0542(4) 0.051(7) Uiso 1 1 d U . . 
H131 H 0.2994 0.4465 0.0407 0.061 Uiso 1 1 calc R . . 
C132 C 0.3231(6) 0.5714(13) 0.0540(4) 0.034(6) Uiso 1 1 d U . . 
H132 H 0.3026 0.6063 0.0409 0.041 Uiso 1 1 calc R . . 
C133 C 0.3562(6) 0.6137(13) 0.0734(4) 0.025(6) Uiso 1 1 d U . . 
H133 H 0.3587 0.6783 0.0731 0.030 Uiso 1 1 calc R . . 
C134 C 0.4175(6) 0.6165(12) 0.1148(4) 0.040(6) Uiso 1 1 d U . . 
H13A H 0.4404 0.5737 0.1248 0.048 Uiso 1 1 calc R . . 
H13B H 0.4363 0.6618 0.1036 0.048 Uiso 1 1 calc R . . 
C135 C 0.3816(6) 0.7496(15) 0.1332(5) 0.029(6) Uiso 1 1 d U . . 
C136 C 0.3407(7) 0.8785(14) 0.1609(4) 0.019(6) Uiso 1 1 d U . . 
C137 C 0.3660(6) 0.9530(13) 0.1512(4) 0.023(6) Uiso 1 1 d U . . 
H137 H 0.3933 0.9473 0.1389 0.028 Uiso 1 1 calc R . . 
C138 C 0.3493(6) 1.0359(13) 0.1604(4) 0.030(6) Uiso 1 1 d U . . 
H138 H 0.3650 1.0894 0.1536 0.036 Uiso 1 1 calc R . . 
C139 C 0.3111(6) 1.0455(14) 0.1787(4) 0.033(6) Uiso 1 1 d U . . 
H139 H 0.3017 1.1047 0.1850 0.040 Uiso 1 1 calc R . . 
C140 C 0.2861(7) 0.9714(14) 0.1883(4) 0.027(6) Uiso 1 1 d U . . 
C141 C 0.2218(7) 1.0382(17) 0.2206(4) 0.040(7) Uiso 1 1 d U . . 
C142 C 0.1785(7) 1.0010(17) 0.2347(4) 0.044(7) Uiso 1 1 d U . . 
C143 C 0.1555(7) 1.0709(14) 0.2529(4) 0.047(6) Uiso 1 1 d U . . 
H143 H 0.1658 1.1325 0.2548 0.057 Uiso 1 1 calc R . . 
C144 C 0.1175(7) 1.0343(14) 0.2666(4) 0.037(6) Uiso 1 1 d U . . 
H144 H 0.1016 1.0753 0.2796 0.045 Uiso 1 1 calc R . . 
C145 C 0.0978(8) 0.9508(15) 0.2653(4) 0.062(7) Uiso 1 1 d U . . 
H145 H 0.0699 0.9322 0.2755 0.074 Uiso 1 1 calc R . . 
C146 C 0.1259(8) 0.8929(16) 0.2456(5) 0.047(7) Uiso 1 1 d U . . 
C147 C 0.1080(8) 0.8046(17) 0.2449(5) 0.053(7) Uiso 1 1 d U . . 
C148 C 0.1108(6) 0.6650(14) 0.2079(5) 0.030(6) Uiso 1 1 d U . . 
C149 C 0.0850(6) 0.6007(14) 0.2238(4) 0.038(6) Uiso 1 1 d U . . 
H149 H 0.0754 0.6129 0.2438 0.046 Uiso 1 1 calc R . . 
C150 C 0.0740(6) 0.5226(14) 0.2107(5) 0.051(7) Uiso 1 1 d U . . 
H150 H 0.0570 0.4788 0.2221 0.062 Uiso 1 1 calc R . . 
C151 C 0.0856(6) 0.4997(14) 0.1812(4) 0.043(6) Uiso 1 1 d U . . 
H151 H 0.0770 0.4438 0.1716 0.052 Uiso 1 1 calc R . . 
C152 C 0.1120(6) 0.5710(14) 0.1672(4) 0.025(6) Uiso 1 1 d U . . 
C153 C 0.1326(6) 0.4822(16) 0.1208(5) 0.034(6) Uiso 1 1 d U . . 
C154 C 0.1491(6) 0.4915(15) 0.0893(4) 0.023(6) Uiso 1 1 d U . . 
C155 C 0.1554(6) 0.4113(13) 0.0732(4) 0.032(6) Uiso 1 1 d U . . 
H155 H 0.1486 0.3531 0.0815 0.038 Uiso 1 1 calc R . . 
C156 C 0.1722(5) 0.4213(13) 0.0445(4) 0.030(6) Uiso 1 1 d U . . 
H156 H 0.1760 0.3690 0.0321 0.036 Uiso 1 1 calc R . . 
C157 C 0.1834(6) 0.5047(13) 0.0337(4) 0.025(6) Uiso 1 1 d U . . 
H157 H 0.1959 0.5108 0.0141 0.030 Uiso 1 1 calc R . . 
C158 C 0.1764(6) 0.5817(14) 0.0515(5) 0.028(6) Uiso 1 1 d U . . 
C159 C 0.1919(7) 0.6697(15) 0.0405(5) 0.038(6) Uiso 1 1 d U . . 
C160 C 0.1812(6) 0.8365(13) 0.0494(4) 0.005(5) Uiso 1 1 d U . . 
C161 C 0.2122(6) 0.8752(13) 0.0292(4) 0.025(6) Uiso 1 1 d U . . 
H161 H 0.2313 0.8377 0.0168 0.030 Uiso 1 1 calc R . . 
C162 C 0.2147(6) 0.9676(13) 0.0272(4) 0.023(6) Uiso 1 1 d U . . 
H162 H 0.2366 0.9928 0.0134 0.028 Uiso 1 1 calc R . . 
C163 C 0.1878(6) 1.0274(13) 0.0437(4) 0.024(6) Uiso 1 1 d U . . 
H163 H 0.1910 1.0917 0.0419 0.029 Uiso 1 1 calc R . . 
C164 C 0.1555(7) 0.9870(14) 0.0631(4) 0.015(6) Uiso 1 1 d U . . 
C165 C 0.1159(7) 1.1208(16) 0.0839(4) 0.024(6) Uiso 1 1 d U . . 
C166 C 0.0679(6) 1.2266(12) 0.1096(4) 0.033(6) Uiso 1 1 d U . . 
H16A H 0.0605 1.2595 0.0905 0.040 Uiso 1 1 calc R . . 
H16B H 0.0952 1.2578 0.1200 0.040 Uiso 1 1 calc R . . 
C167 C 0.0237(6) 1.2280(12) 0.1297(3) 0.015(5) Uiso 1 1 d U . . 
C168 C 0.0090(6) 1.3124(12) 0.1417(4) 0.025(6) Uiso 1 1 d U . . 
H168 H 0.0255 1.3671 0.1371 0.030 Uiso 1 1 calc R . . 
C169 C -0.2279(7) 1.2561(11) 0.0835(4) 0.040(6) Uiso 1 1 d U . . 
H169 H -0.2612 1.2468 0.0865 0.048 Uiso 1 1 calc R . . 
C170 C -0.1947(7) 1.2524(12) 0.1074(5) 0.050(7) Uiso 1 1 d U . . 
H170 H -0.2049 1.2422 0.1274 0.060 Uiso 1 1 calc R . . 
C171 C -0.1462(7) 1.2642(12) 0.1015(5) 0.048(6) Uiso 1 1 d U . . 
H171 H -0.1235 1.2603 0.1179 0.057 Uiso 1 1 calc R . . 
C172 C -0.1297(7) 1.2809(11) 0.0735(4) 0.020(6) Uiso 1 1 d U . . 
C173 C -0.1629(7) 1.2843(11) 0.0496(4) 0.031(6) Uiso 1 1 d U . . 
H173 H -0.1524 1.2938 0.0296 0.038 Uiso 1 1 calc R . . 
C174 C -0.0026(5) 1.1484(11) 0.1364(3) 0.008(5) Uiso 1 1 d U . . 
H174 H 0.0065 1.0916 0.1280 0.009 Uiso 1 1 calc R . . 
C175 C -0.0413(6) 1.1527(12) 0.1551(3) 0.023(6) Uiso 1 1 d U . . 
H175 H -0.0587 1.0989 0.1597 0.028 Uiso 1 1 calc R . . 
C176 C -0.0547(6) 1.2369(12) 0.1671(3) 0.021(6) Uiso 1 1 d U . . 
H176 H -0.0813 1.2401 0.1800 0.026 Uiso 1 1 calc R . . 
C177 C -0.0301(6) 1.3139(13) 0.1605(4) 0.028(6) Uiso 1 1 d U . . 
H177 H -0.0399 1.3704 0.1689 0.034 Uiso 1 1 calc R . . 
C178 C -0.0192(7) 1.1771(15) 0.0531(4) 0.025(6) Uiso 1 1 d U . . 
C181 C -0.0769(6) 1.2864(12) 0.0678(4) 0.030(6) Uiso 1 1 d U . . 
H18A H -0.0713 1.3166 0.0482 0.036 Uiso 1 1 calc R . . 
H18B H -0.0600 1.3215 0.0839 0.036 Uiso 1 1 calc R . . 
C184 C 0.0018(6) 0.5921(16) 0.1220(5) 0.034(6) Uiso 1 1 d U . . 
C186 C -0.0012(6) 0.7129(14) 0.1609(4) 0.018(6) Uiso 1 1 d U . . 
C187 C -0.0272(6) 0.6691(14) 0.1826(4) 0.043(6) Uiso 1 1 d U . . 
H187 H -0.0371 0.6072 0.1808 0.051 Uiso 1 1 calc R . . 
C188 C -0.0377(7) 0.7225(16) 0.2070(5) 0.073(7) Uiso 1 1 d U . . 
H188 H -0.0569 0.6964 0.2221 0.087 Uiso 1 1 calc R . . 
C189 C -0.0224(7) 0.8112(15) 0.2111(5) 0.063(7) Uiso 1 1 d U . . 
H189 H -0.0297 0.8463 0.2284 0.076 Uiso 1 1 calc R . . 
C301 C 0.3876(5) 0.8546(11) 0.0437(4) 0.021(6) Uiso 1 1 d U . . 
H301 H 0.3983 0.8253 0.0631 0.025 Uiso 1 1 calc R . . 
C302 C 0.1112(5) 0.1244(10) 0.4552(4) 0.018(6) Uiso 1 1 d U . . 
H302 H 0.1013 0.1500 0.4351 0.022 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 
Cl1 C302 1.754(15) . ? 
Cl2 C302 1.740(15) . ? 
Cl3 C301 1.712(15) . ? 
Cl4 C301 1.774(15) . ? 
Cl5 C302 1.794(16) . ? 
Cl6 C301 1.790(16) . ? 
Cl25 C251 1.90(2) . ? 
Cl26 C251 1.82(2) . ? 
Cl27 C250 1.81(2) . ? 
Cl28 C250 1.83(2) . ? 
O209 C250 1.29(2) . ? 
O210 C251 1.28(2) . ? 
O1 C8 1.331(19) . ? 
O1 C7 1.474(16) . ? 
O2 C8 1.20(2) . ? 
O3 N2 1.353(15) . ? 
O4 C14 1.232(17) . ? 
O5 C20 1.275(18) . ? 
O6 C26 1.27(2) . ? 
O7 C32 1.230(18) . ? 
O8 N10 1.354(14) . ? 
O9 C38 1.27(2) . ? 
O10 C38 1.22(2) . ? 
O10 C39 1.480(18) . ? 
O11 C53 1.315(19) . ? 
O11 C52 1.444(16) . ? 
O12 C53 1.21(2) . ? 
O13 N13 1.329(14) . ? 
O14 C59 1.283(17) . ? 
O15 C65 1.258(19) . ? 
O16 C71 1.26(2) . ? 
O17 C77 1.20(2) . ? 
O18 N21 1.336(14) . ? 
O19 C83 1.23(2) . ? 
O20 C83 1.319(19) . ? 
O20 C84 1.447(16) . ? 
O21 C121 1.234(18) . ? 
O22 C98 1.17(2) . ? 
O22 C97 1.51(2) . ? 
O23 C98 1.31(2) . ? 
O24 N24 1.352(14) . ? 
O25 C104 1.23(2) . ? 
O26 C135 1.302(18) . ? 
O26 C134 1.453(16) . ? 
O27 C135 1.231(19) . ? 
O28 N29 1.324(13) . ? 
O29 C141 1.19(2) . ? 
O30 C147 1.22(2) . ? 
O31 C153 1.235(19) . ? 
O32 C159 1.253(19) . ? 
O33 N37 1.326(14) . ? 
O34 C165 1.20(2) . ? 
O35 C165 1.330(18) . ? 
O35 C166 1.447(16) . ? 
O36 C178 1.315(18) . ? 
O36 C181 1.485(16) . ? 
O37 C178 1.211(19) . ? 
O38 N40 1.325(14) . ? 
O39 C184 1.257(19) . ? 
O40 C110 1.281(19) . ? 
N1 C9 1.386(18) . ? 
N1 C8 1.37(2) . ? 
N2 C13 1.328(18) . ? 
N2 C9 1.356(19) . ? 
N3 C13 1.362(18) . ? 
N3 C14 1.364(18) . ? 
N4 C19 1.330(17) . ? 
N4 C15 1.347(17) . ? 
N5 C20 1.323(18) . ? 
N5 C21 1.332(18) . ? 
N6 C25 1.321(18) . ? 
N6 C21 1.323(18) . ? 
N7 C25 1.349(19) . ? 
N7 C26 1.37(2) . ? 
N8 C31 1.305(18) . ? 
N8 C27 1.374(18) . ? 
N9 C33 1.363(19) . ? 
N9 C32 1.393(19) . ? 
N10 C33 1.374(19) . ? 
N10 C37 1.367(17) . ? 
N11 C37 1.367(18) . ? 
N11 C38 1.455(19) . ? 
N12 C53 1.34(2) . ? 
N12 C54 1.379(17) . ? 
N13 C54 1.361(17) . ? 
N13 C58 1.376(17) . ? 
N14 C58 1.333(18) . ? 
N14 C59 1.342(18) . ? 
N15 C64 1.347(18) . ? 
N15 C60 1.345(17) . ? 
N16 C65 1.359(19) . ? 
N16 C66 1.428(18) . ? 
N17 C66 1.286(18) . ? 
N17 C70 1.389(18) . ? 
N18 C70 1.361(19) . ? 
N18 C71 1.45(2) . ? 
N19 C72 1.28(2) . ? 
N19 C76 1.30(2) . ? 
N20 C78 1.382(18) . ? 
N20 C77 1.49(2) . ? 
N21 C82 1.362(18) . ? 
N21 C78 1.411(18) . ? 
N22 C83 1.367(18) . ? 
N22 C82 1.432(18) . ? 
N23 C99 1.321(19) . ? 
N23 C98 1.520(19) . ? 
N24 C103 1.348(18) . ? 
N24 C99 1.367(19) . ? 
N25 C104 1.36(2) . ? 
N25 C103 1.388(18) . ? 
N26 C105 1.339(17) . ? 
N26 C109 1.370(17) . ? 
N27 C110 1.353(19) . ? 
N27 C111 1.372(19) . ? 
N28 C135 1.405(18) . ? 
N28 C136 1.411(18) . ? 
N29 C136 1.353(17) . ? 
N29 C140 1.444(18) . ? 
N30 C140 1.365(18) . ? 
N30 C141 1.47(2) . ? 
N31 C142 1.27(2) . ? 
N31 C146 1.28(2) . ? 
N32 C148 1.398(18) . ? 
N32 C147 1.48(2) . ? 
N33 C152 1.286(18) . ? 
N33 C148 1.371(18) . ? 
N34 C153 1.356(19) . ? 
N34 C152 1.412(18) . ? 
N35 C154 1.320(18) . ? 
N35 C158 1.342(17) . ? 
N36 C159 1.340(19) . ? 
N36 C160 1.387(17) . ? 
N37 C160 1.355(16) . ? 
N37 C164 1.356(17) . ? 
N38 C165 1.359(19) . ? 
N38 C164 1.382(17) . ? 
N39 C116 1.397(18) . ? 
N39 C178 1.408(18) . ? 
N40 C114 1.360(17) . ? 
N40 C116 1.372(18) . ? 
N41 C121 1.329(18) . ? 
N41 C114 1.384(17) . ? 
N42 C124 1.326(17) . ? 
N42 C122 1.351(16) . ? 
N43 C184 1.335(19) . ? 
N43 C186 1.374(17) . ? 
N44 C186 1.296(17) . ? 
N44 C111 1.323(18) . ? 
C1 C6 1.35(2) . ? 
C1 C2 1.384(19) . ? 
C1 C7 1.51(2) . ? 
C2 C3 1.363(18) . ? 
C3 C4 1.364(18) . ? 
C4 C5 1.38(2) . ? 
C5 C6 1.39(2) . ? 
C9 C10 1.40(2) . ? 
C10 C11 1.349(18) . ? 
C11 C12 1.392(18) . ? 
C12 C13 1.369(18) . ? 
C14 C15 1.50(2) . ? 
C15 C16 1.405(19) . ? 
C16 C17 1.384(19) . ? 
C17 C18 1.338(19) . ? 
C18 C19 1.391(19) . ? 
C19 C20 1.51(2) . ? 
C21 C22 1.41(2) . ? 
C22 C23 1.35(2) . ? 
C23 C24 1.35(2) . ? 
C24 C25 1.40(2) . ? 
C26 C27 1.39(2) . ? 
C27 C28 1.41(2) . ? 
C28 C29 1.351(19) . ? 
C29 C30 1.378(19) . ? 
C30 C31 1.40(2) . ? 
C31 C32 1.48(2) . ? 
C33 C34 1.38(2) . ? 
C34 C35 1.368(18) . ? 
C35 C36 1.374(19) . ? 
C36 C37 1.436(19) . ? 
C39 C40 1.50(2) . ? 
C40 C41 1.32(2) . ? 
C40 C45 1.38(2) . ? 
C41 C42 1.35(2) . ? 
C42 C43 1.35(2) . ? 
C43 C44 1.36(2) . ? 
C44 C45 1.45(2) . ? 
C46 C51 1.406(19) . ? 
C46 C47 1.411(19) . ? 
C46 C52 1.506(19) . ? 
C47 C48 1.356(19) . ? 
C48 C49 1.338(19) . ? 
C49 C50 1.394(19) . ? 
C50 C51 1.393(18) . ? 
C54 C55 1.401(18) . ? 
C55 C56 1.362(18) . ? 
C56 C57 1.388(18) . ? 
C57 C58 1.393(18) . ? 
C59 C60 1.46(2) . ? 
C60 C61 1.417(19) . ? 
C61 C62 1.390(19) . ? 
C62 C63 1.333(18) . ? 
C63 C64 1.37(2) . ? 
C64 C65 1.46(2) . ? 
C66 C67 1.39(2) . ? 
C67 C68 1.39(2) . ? 
C68 C69 1.33(2) . ? 
C69 C70 1.39(2) . ? 
C71 C72 1.37(2) . ? 
C72 C73 1.48(2) . ? 
C73 C74 1.31(2) . ? 
C74 C75 1.33(2) . ? 
C75 C76 1.45(2) . ? 
C76 C77 1.44(2) . ? 
C78 C79 1.36(2) . ? 
C79 C80 1.354(18) . ? 
C80 C81 1.388(19) . ? 
C81 C82 1.35(2) . ? 
C84 C85 1.506(19) . ? 
C85 C90 1.384(19) . ? 
C85 C86 1.402(18) . ? 
C86 C87 1.381(19) . ? 
C87 C88 1.37(2) . ? 
C88 C89 1.400(19) . ? 
C89 C90 1.386(18) . ? 
C91 C92 1.28(3) . ? 
C91 C96 1.37(2) . ? 
C91 C97 1.57(2) . ? 
C92 C93 1.35(3) . ? 
C93 C94 1.38(3) . ? 
C94 C95 1.38(3) . ? 
C95 C96 1.52(3) . ? 
C99 C100 1.46(2) . ? 
C100 C101 1.376(19) . ? 
C101 C102 1.381(19) . ? 
C102 C103 1.41(2) . ? 
C104 C105 1.47(2) . ? 
C105 C106 1.412(19) . ? 
C106 C107 1.349(19) . ? 
C107 C108 1.364(19) . ? 
C108 C109 1.40(2) . ? 
C109 C110 1.44(2) . ? 
C111 C189 1.38(2) . ? 
C113 C173 1.367(18) . ? 
C113 C169 1.394(19) . ? 
C114 C119 1.382(18) . ? 
C116 C117 1.37(2) . ? 
C117 C118 1.342(19) . ? 
C118 C119 1.383(18) . ? 
C121 C122 1.52(2) . ? 
C122 C127 1.384(18) . ? 
C124 C125 1.411(19) . ? 
C124 C184 1.51(2) . ? 
C125 C126 1.356(18) . ? 
C126 C127 1.383(18) . ? 
C128 C129 1.375(19) . ? 
C128 C133 1.388(19) . ? 
C128 C134 1.48(2) . ? 
C129 C130 1.384(19) . ? 
C130 C131 1.36(2) . ? 
C131 C132 1.38(2) . ? 
C132 C133 1.389(19) . ? 
C136 C137 1.377(19) . ? 
C137 C138 1.367(19) . ? 
C138 C139 1.365(19) . ? 
C139 C140 1.36(2) . ? 
C141 C142 1.48(2) . ? 
C142 C143 1.46(2) . ? 
C143 C144 1.345(19) . ? 
C144 C145 1.34(2) . ? 
C145 C146 1.46(2) . ? 
C146 C147 1.39(2) . ? 
C148 C149 1.39(2) . ? 
C149 C150 1.31(2) . ? 
C150 C151 1.40(2) . ? 
C151 C152 1.43(2) . ? 
C153 C154 1.49(2) . ? 
C154 C155 1.39(2) . ? 
C155 C156 1.380(18) . ? 
C156 C157 1.351(19) . ? 
C157 C158 1.40(2) . ? 
C158 C159 1.45(2) . ? 
C160 C161 1.385(18) . ? 
C161 C162 1.359(18) . ? 
C162 C163 1.376(18) . ? 
C163 C164 1.394(19) . ? 
C166 C167 1.539(19) . ? 
C167 C174 1.411(18) . ? 
C167 C168 1.413(18) . ? 
C168 C177 1.386(18) . ? 
C169 C170 1.39(2) . ? 
C170 C171 1.39(2) . ? 
C171 C172 1.363(19) . ? 
C172 C173 1.386(19) . ? 
C172 C181 1.499(19) . ? 
C174 C175 1.379(17) . ? 
C175 C176 1.399(18) . ? 
C176 C177 1.358(18) . ? 
C186 C187 1.38(2) . ? 
C187 C188 1.37(2) . ? 
C188 C189 1.38(2) . ? 
 
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 
O209 C250 Cl27 131(2) . . ? 
O209 C250 Cl28 128.7(19) . . ? 
Cl27 C250 Cl28 99.8(13) . . ? 
O210 C251 Cl26 132.1(19) . . ? 
O210 C251 Cl25 128.6(18) . . ? 
Cl26 C251 Cl25 96.3(12) . . ? 
C8 O1 C7 116.7(16) . . ? 
C38 O10 C39 108.4(17) . . ? 
C53 O11 C52 118.8(17) . . ? 
C83 O20 C84 115.4(16) . . ? 
C98 O22 C97 96.5(18) . . ? 
C135 O26 C134 116.8(16) . . ? 
C165 O35 C166 116.3(16) . . ? 
C178 O36 C181 115.6(15) . . ? 
C9 N1 C8 127(2) . . ? 
C13 N2 O3 118(2) . . ? 
C13 N2 C9 123(2) . . ? 
O3 N2 C9 118(2) . . ? 
C13 N3 C14 131.6(18) . . ? 
C19 N4 C15 115.7(17) . . ? 
C20 N5 C21 132(2) . . ? 
C25 N6 C21 126(2) . . ? 
C25 N7 C26 138(2) . . ? 
C31 N8 C27 117.2(19) . . ? 
C33 N9 C32 129.0(19) . . ? 
O8 N10 C33 120.7(19) . . ? 
O8 N10 C37 114.2(17) . . ? 
C33 N10 C37 125(2) . . ? 
C37 N11 C38 130.7(19) . . ? 
C53 N12 C54 127.2(19) . . ? 
O13 N13 C54 116.0(19) . . ? 
O13 N13 C58 117.7(18) . . ? 
C54 N13 C58 126(2) . . ? 
C58 N14 C59 129.3(19) . . ? 
C64 N15 C60 117.0(18) . . ? 
C65 N16 C66 131.1(19) . . ? 
C66 N17 C70 119.0(19) . . ? 
C70 N18 C71 134(2) . . ? 
C72 N19 C76 121(2) . . ? 
C78 N20 C77 126.6(18) . . ? 
O18 N21 C82 120.7(18) . . ? 
O18 N21 C78 120.9(18) . . ? 
C82 N21 C78 118(2) . . ? 
C83 N22 C82 129.8(18) . . ? 
C99 N23 C98 130.5(19) . . ? 
O24 N24 C103 116.3(19) . . ? 
O24 N24 C99 117.4(18) . . ? 
C103 N24 C99 126(2) . . ? 
C104 N25 C103 134(2) . . ? 
C105 N26 C109 117.7(17) . . ? 
C110 N27 C111 139(2) . . ? 
C135 N28 C136 128.8(18) . . ? 
O28 N29 C136 123.1(18) . . ? 
O28 N29 C140 119.1(17) . . ? 
C136 N29 C140 117.8(19) . . ? 
C140 N30 C141 126.0(18) . . ? 
C142 N31 C146 121(2) . . ? 
C148 N32 C147 131.3(19) . . ? 
C152 N33 C148 117.5(19) . . ? 
C153 N34 C152 130.8(19) . . ? 
C154 N35 C158 117.8(18) . . ? 
C159 N36 C160 132.4(19) . . ? 
O33 N37 C160 116.1(18) . . ? 
O33 N37 C164 119.3(19) . . ? 
C160 N37 C164 125(2) . . ? 
C165 N38 C164 126.2(19) . . ? 
C116 N39 C178 126.7(18) . . ? 
O38 N40 C114 119.4(18) . . ? 
O38 N40 C116 121.4(19) . . ? 
C114 N40 C116 119(2) . . ? 
C121 N41 C114 131.1(18) . . ? 
C124 N42 C122 115.6(17) . . ? 
C184 N43 C186 131.8(19) . . ? 
C186 N44 C111 120(2) . . ? 
C6 C1 C2 118(2) . . ? 
C6 C1 C7 121.6(19) . . ? 
C2 C1 C7 120.0(18) . . ? 
C3 C2 C1 118.7(19) . . ? 
C4 C3 C2 123.4(19) . . ? 
C3 C4 C5 118(2) . . ? 
C4 C5 C6 118(2) . . ? 
C1 C6 C5 123(2) . . ? 
O1 C7 C1 104.4(14) . . ? 
O2 C8 O1 126(2) . . ? 
O2 C8 N1 126(2) . . ? 
O1 C8 N1 108(2) . . ? 
N2 C9 N1 113(2) . . ? 
N2 C9 C10 119(2) . . ? 
N1 C9 C10 127(2) . . ? 
C11 C10 C9 117(2) . . ? 
C10 C11 C12 123.4(19) . . ? 
C13 C12 C11 117.7(19) . . ? 
N2 C13 N3 114(2) . . ? 
N2 C13 C12 120(2) . . ? 
N3 C13 C12 126(2) . . ? 
O4 C14 N3 122.3(18) . . ? 
O4 C14 C15 122.8(19) . . ? 
N3 C14 C15 115(2) . . ? 
N4 C15 C16 123.5(19) . . ? 
N4 C15 C14 116(2) . . ? 
C16 C15 C14 120.6(19) . . ? 
C17 C16 C15 118.4(19) . . ? 
C18 C17 C16 118(2) . . ? 
C17 C18 C19 121(2) . . ? 
N4 C19 C18 123.6(19) . . ? 
N4 C19 C20 113.6(19) . . ? 
C18 C19 C20 123(2) . . ? 
O5 C20 N5 122.9(19) . . ? 
O5 C20 C19 117(2) . . ? 
N5 C20 C19 120(2) . . ? 
N6 C21 N5 117(2) . . ? 
N6 C21 C22 119(2) . . ? 
N5 C21 C22 125(2) . . ? 
C23 C22 C21 115(2) . . ? 
C24 C23 C22 125(3) . . ? 
C23 C24 C25 118(3) . . ? 
N6 C25 N7 119(2) . . ? 
N6 C25 C24 117(2) . . ? 
N7 C25 C24 124(2) . . ? 
O6 C26 N7 115(2) . . ? 
O6 C26 C27 124(2) . . ? 
N7 C26 C27 121(2) . . ? 
N8 C27 C26 112(2) . . ? 
N8 C27 C28 122(2) . . ? 
C26 C27 C28 126(2) . . ? 
C29 C28 C27 115(2) . . ? 
C28 C29 C30 126(2) . . ? 
C29 C30 C31 113(2) . . ? 
N8 C31 C30 126(2) . . ? 
N8 C31 C32 119(2) . . ? 
C30 C31 C32 115(2) . . ? 
O7 C32 N9 120.7(19) . . ? 
O7 C32 C31 129(2) . . ? 
N9 C32 C31 110(2) . . ? 
N9 C33 N10 113(2) . . ? 
N9 C33 C34 129(2) . . ? 
N10 C33 C34 119(2) . . ? 
C35 C34 C33 118(2) . . ? 
C34 C35 C36 123(2) . . ? 
C35 C36 C37 119.2(19) . . ? 
N11 C37 N10 119.3(19) . . ? 
N11 C37 C36 125.2(19) . . ? 
N10 C37 C36 115(2) . . ? 
O10 C38 O9 137(2) . . ? 
O10 C38 N11 111(2) . . ? 
O9 C38 N11 111(2) . . ? 
C40 C39 O10 107.4(16) . . ? 
C41 C40 C45 120(2) . . ? 
C41 C40 C39 120(2) . . ? 
C45 C40 C39 119(2) . . ? 
C40 C41 C42 123(3) . . ? 
C41 C42 C43 121(3) . . ? 
C42 C43 C44 120(2) . . ? 
C43 C44 C45 119(2) . . ? 
C40 C45 C44 118(2) . . ? 
C51 C46 C47 118.8(18) . . ? 
C51 C46 C52 122.9(18) . . ? 
C47 C46 C52 118.3(17) . . ? 
C48 C47 C46 119.0(19) . . ? 
C49 C48 C47 122(2) . . ? 
C48 C49 C50 121.5(19) . . ? 
C49 C50 C51 118.0(19) . . ? 
C46 C51 C50 120.4(18) . . ? 
O11 C52 C46 110.0(15) . . ? 
O12 C53 O11 124(2) . . ? 
O12 C53 N12 126(2) . . ? 
O11 C53 N12 109(2) . . ? 
N13 C54 N12 114.2(19) . . ? 
N13 C54 C55 119(2) . . ? 
N12 C54 C55 127.2(19) . . ? 
C56 C55 C54 118(2) . . ? 
C55 C56 C57 121.2(19) . . ? 
C56 C57 C58 122.7(19) . . ? 
N14 C58 N13 114(2) . . ? 
N14 C58 C57 132(2) . . ? 
N13 C58 C57 113(2) . . ? 
O14 C59 N14 119(2) . . ? 
O14 C59 C60 122(2) . . ? 
N14 C59 C60 118(2) . . ? 
N15 C60 C61 122.3(19) . . ? 
N15 C60 C59 119(2) . . ? 
C61 C60 C59 118(2) . . ? 
C62 C61 C60 116.5(18) . . ? 
C63 C62 C61 122(2) . . ? 
C62 C63 C64 118(2) . . ? 
N15 C64 C63 124(2) . . ? 
N15 C64 C65 117(2) . . ? 
C63 C64 C65 119(2) . . ? 
O15 C65 N16 119(2) . . ? 
O15 C65 C64 121(2) . . ? 
N16 C65 C64 120(2) . . ? 
N17 C66 C67 126(2) . . ? 
N17 C66 N16 113(2) . . ? 
C67 C66 N16 121(2) . . ? 
C66 C67 C68 112(2) . . ? 
C69 C68 C67 124(2) . . ? 
C68 C69 C70 119(2) . . ? 
N18 C70 N17 116(2) . . ? 
N18 C70 C69 125(2) . . ? 
N17 C70 C69 119(2) . . ? 
O16 C71 C72 135(3) . . ? 
O16 C71 N18 111(2) . . ? 
C72 C71 N18 114(2) . . ? 
N19 C72 C71 125(3) . . ? 
N19 C72 C73 121(2) . . ? 
C71 C72 C73 113(2) . . ? 
C74 C73 C72 111(2) . . ? 
C73 C74 C75 133(2) . . ? 
C74 C75 C76 110(2) . . ? 
N19 C76 C75 123(2) . . ? 
N19 C76 C77 123(2) . . ? 
C75 C76 C77 114(2) . . ? 
O17 C77 C76 135(2) . . ? 
O17 C77 N20 115(2) . . ? 
C76 C77 N20 110(2) . . ? 
C79 C78 N20 133(2) . . ? 
C79 C78 N21 118(2) . . ? 
N20 C78 N21 109(2) . . ? 
C80 C79 C78 120(2) . . ? 
C79 C80 C81 124(2) . . ? 
C82 C81 C80 114(2) . . ? 
C81 C82 N21 125(2) . . ? 
C81 C82 N22 123(2) . . ? 
N21 C82 N22 112(2) . . ? 
O19 C83 O20 129(2) . . ? 
O19 C83 N22 120(2) . . ? 
O20 C83 N22 110(2) . . ? 
O20 C84 C85 110.6(13) . . ? 
C90 C85 C86 119.7(19) . . ? 
C90 C85 C84 121.7(18) . . ? 
C86 C85 C84 118.6(18) . . ? 
C87 C86 C85 122.0(19) . . ? 
C88 C87 C86 118(2) . . ? 
C87 C88 C89 120(2) . . ? 
C90 C89 C88 121.7(19) . . ? 
C85 C90 C89 117.9(19) . . ? 
C92 C91 C96 130(3) . . ? 
C92 C91 C97 111(3) . . ? 
C96 C91 C97 118(2) . . ? 
C91 C92 C93 115(3) . . ? 
C92 C93 C94 122(3) . . ? 
C95 C94 C93 124(3) . . ? 
C94 C95 C96 112(2) . . ? 
C91 C96 C95 115(2) . . ? 
O22 C97 C91 104.7(17) . . ? 
O22 C98 O23 151(2) . . ? 
O22 C98 N23 106(2) . . ? 
O23 C98 N23 102(2) . . ? 
N23 C99 N24 120(2) . . ? 
N23 C99 C100 129(2) . . ? 
N24 C99 C100 111(2) . . ? 
C101 C100 C99 123(2) . . ? 
C102 C101 C100 124(2) . . ? 
C101 C102 C103 112(2) . . ? 
N24 C103 N25 117(2) . . ? 
N24 C103 C102 124(2) . . ? 
N25 C103 C102 119(2) . . ? 
O25 C104 N25 123(2) . . ? 
O25 C104 C105 125(2) . . ? 
N25 C104 C105 113(2) . . ? 
N26 C105 C106 120.6(19) . . ? 
N26 C105 C104 117(2) . . ? 
C106 C105 C104 123(2) . . ? 
C107 C106 C105 120(2) . . ? 
C108 C107 C106 121(2) . . ? 
C107 C108 C109 117(2) . . ? 
N26 C109 C108 124(2) . . ? 
N26 C109 C110 111(2) . . ? 
C108 C109 C110 125(2) . . ? 
O40 C110 N27 117(2) . . ? 
O40 C110 C109 121(2) . . ? 
N27 C110 C109 122(2) . . ? 
N44 C111 N27 117(2) . . ? 
N44 C111 C189 123(2) . . ? 
N27 C111 C189 120(2) . . ? 
C173 C113 C169 122.5(19) . . ? 
N40 C114 C119 122(2) . . ? 
N40 C114 N41 113.2(19) . . ? 
C119 C114 N41 124.8(19) . . ? 
N40 C116 C117 122(2) . . ? 
N40 C116 N39 109(2) . . ? 
C117 C116 N39 129(2) . . ? 
C118 C117 C116 115(2) . . ? 
C117 C118 C119 127(2) . . ? 
C114 C119 C118 114.6(19) . . ? 
O21 C121 N41 124(2) . . ? 
O21 C121 C122 120(2) . . ? 
N41 C121 C122 115(2) . . ? 
N42 C122 C127 123.9(18) . . ? 
N42 C122 C121 115.2(19) . . ? 
C127 C122 C121 120.9(19) . . ? 
N42 C124 C125 123.1(19) . . ? 
N42 C124 C184 114.5(19) . . ? 
C125 C124 C184 122(2) . . ? 
C126 C125 C124 120.4(19) . . ? 
C125 C126 C127 116.9(19) . . ? 
C126 C127 C122 119.8(18) . . ? 
C129 C128 C133 118.2(19) . . ? 
C129 C128 C134 123.1(18) . . ? 
C133 C128 C134 118.6(18) . . ? 
C128 C129 C130 119.1(19) . . ? 
C131 C130 C129 122(2) . . ? 
C130 C131 C132 120(2) . . ? 
C131 C132 C133 118(2) . . ? 
C128 C133 C132 122.6(19) . . ? 
O26 C134 C128 112.4(14) . . ? 
O27 C135 O26 128(2) . . ? 
O27 C135 N28 120(2) . . ? 
O26 C135 N28 112(2) . . ? 
N29 C136 C137 125(2) . . ? 
N29 C136 N28 109.6(19) . . ? 
C137 C136 N28 125.3(19) . . ? 
C136 C137 C138 115(2) . . ? 
C139 C138 C137 123(2) . . ? 
C140 C139 C138 121(2) . . ? 
C139 C140 N30 132(2) . . ? 
C139 C140 N29 118(2) . . ? 
N30 C140 N29 110.2(19) . . ? 
O29 C141 N30 117(2) . . ? 
O29 C141 C142 134(2) . . ? 
N30 C141 C142 108(2) . . ? 
N31 C142 C143 124(2) . . ? 
N31 C142 C141 125(2) . . ? 
C143 C142 C141 111(2) . . ? 
C144 C143 C142 109(2) . . ? 
C145 C144 C143 132(2) . . ? 
C144 C145 C146 109(2) . . ? 
N31 C146 C147 125(3) . . ? 
N31 C146 C145 124(2) . . ? 
C147 C146 C145 111(2) . . ? 
O30 C147 C146 135(3) . . ? 
O30 C147 N32 112(2) . . ? 
C146 C147 N32 113(2) . . ? 
N33 C148 C149 121(2) . . ? 
N33 C148 N32 114(2) . . ? 
C149 C148 N32 125(2) . . ? 
C150 C149 C148 119(2) . . ? 
C149 C150 C151 124(2) . . ? 
C150 C151 C152 111(2) . . ? 
N33 C152 N34 115(2) . . ? 
N33 C152 C151 127(2) . . ? 
N34 C152 C151 118(2) . . ? 
O31 C153 N34 120(2) . . ? 
O31 C153 C154 121(2) . . ? 
N34 C153 C154 118(2) . . ? 
N35 C154 C155 125(2) . . ? 
N35 C154 C153 118(2) . . ? 
C155 C154 C153 117(2) . . ? 
C156 C155 C154 116(2) . . ? 
C157 C156 C155 121(2) . . ? 
C156 C157 C158 120(2) . . ? 
N35 C158 C157 121(2) . . ? 
N35 C158 C159 120(2) . . ? 
C157 C158 C159 119(2) . . ? 
O32 C159 N36 119(2) . . ? 
O32 C159 C158 124(2) . . ? 
N36 C159 C158 117(2) . . ? 
N37 C160 C161 117(2) . . ? 
N37 C160 N36 117.4(19) . . ? 
C161 C160 N36 125.9(19) . . ? 
C162 C161 C160 119(2) . . ? 
C161 C162 C163 125(2) . . ? 
C162 C163 C164 115(2) . . ? 
N37 C164 N38 112(2) . . ? 
N37 C164 C163 119(2) . . ? 
N38 C164 C163 128.1(19) . . ? 
O34 C165 O35 126(2) . . ? 
O34 C165 N38 127(2) . . ? 
O35 C165 N38 107(2) . . ? 
O35 C166 C167 109.3(14) . . ? 
C174 C167 C168 119.0(17) . . ? 
C174 C167 C166 122.6(16) . . ? 
C168 C167 C166 118.4(16) . . ? 
C177 C168 C167 118.8(18) . . ? 
C170 C169 C113 118(2) . . ? 
C169 C170 C171 119(2) . . ? 
C172 C171 C170 123(2) . . ? 
C171 C172 C173 118.1(19) . . ? 
C171 C172 C181 121.4(18) . . ? 
C173 C172 C181 120.2(17) . . ? 
C113 C173 C172 119.7(19) . . ? 
C175 C174 C167 120.5(17) . . ? 
C174 C175 C176 119.4(18) . . ? 
C177 C176 C175 120.6(18) . . ? 
C176 C177 C168 121.7(19) . . ? 
O37 C178 O36 129(2) . . ? 
O37 C178 N39 124(2) . . ? 
O36 C178 N39 107(2) . . ? 
O36 C181 C172 105.9(14) . . ? 
O39 C184 N43 123(2) . . ? 
O39 C184 C124 118(2) . . ? 
N43 C184 C124 119(2) . . ? 
N44 C186 C187 123(2) . . ? 
N44 C186 N43 113(2) . . ? 
C187 C186 N43 124(2) . . ? 
C188 C187 C186 114(2) . . ? 
C187 C188 C189 125(2) . . ? 
C188 C189 C111 114(2) . . ? 
Cl3 C301 Cl4 109.4(9) . . ? 
Cl3 C301 Cl6 108.2(9) . . ? 
Cl4 C301 Cl6 104.5(8) . . ? 
Cl2 C302 Cl1 111.0(8) . . ? 
Cl2 C302 Cl5 108.6(8) . . ? 
Cl1 C302 Cl5 106.6(8) . . ? 
 
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 
C6 C1 C2 C3 3(3) . . . . ? 
C7 C1 C2 C3 -177.6(15) . . . . ? 
C1 C2 C3 C4 -2(3) . . . . ? 
C2 C3 C4 C5 1(3) . . . . ? 
C3 C4 C5 C6 -2(3) . . . . ? 
C2 C1 C6 C5 -4(3) . . . . ? 
C7 C1 C6 C5 176.6(16) . . . . ? 
C4 C5 C6 C1 3(3) . . . . ? 
C8 O1 C7 C1 -159.7(14) . . . . ? 
C6 C1 C7 O1 -85(2) . . . . ? 
C2 C1 C7 O1 95.2(18) . . . . ? 
C7 O1 C8 O2 3(3) . . . . ? 
C7 O1 C8 N1 179.2(12) . . . . ? 
C9 N1 C8 O2 11(3) . . . . ? 
C9 N1 C8 O1 -165.4(14) . . . . ? 
C13 N2 C9 N1 -176.1(14) . . . . ? 
O3 N2 C9 N1 2(2) . . . . ? 
C13 N2 C9 C10 3(2) . . . . ? 
O3 N2 C9 C10 -178.7(13) . . . . ? 
C8 N1 C9 N2 178.5(15) . . . . ? 
C8 N1 C9 C10 0(3) . . . . ? 
N2 C9 C10 C11 -2(2) . . . . ? 
N1 C9 C10 C11 177.0(15) . . . . ? 
C9 C10 C11 C12 0(2) . . . . ? 
C10 C11 C12 C13 0(2) . . . . ? 
O3 N2 C13 N3 -1(2) . . . . ? 
C9 N2 C13 N3 177.7(14) . . . . ? 
O3 N2 C13 C12 179.1(12) . . . . ? 
C9 N2 C13 C12 -3(2) . . . . ? 
C14 N3 C13 N2 -179.8(15) . . . . ? 
C14 N3 C13 C12 0(3) . . . . ? 
C11 C12 C13 N2 1(2) . . . . ? 
C11 C12 C13 N3 -179.3(14) . . . . ? 
C13 N3 C14 O4 7(3) . . . . ? 
C13 N3 C14 C15 -178.9(14) . . . . ? 
C19 N4 C15 C16 0(2) . . . . ? 
C19 N4 C15 C14 180.0(13) . . . . ? 
O4 C14 C15 N4 -162.4(15) . . . . ? 
N3 C14 C15 N4 23(2) . . . . ? 
O4 C14 C15 C16 18(2) . . . . ? 
N3 C14 C15 C16 -157.0(15) . . . . ? 
N4 C15 C16 C17 -2(2) . . . . ? 
C14 C15 C16 C17 178.3(14) . . . . ? 
C15 C16 C17 C18 3(2) . . . . ? 
C16 C17 C18 C19 -3(2) . . . . ? 
C15 N4 C19 C18 0(2) . . . . ? 
C15 N4 C19 C20 -176.8(13) . . . . ? 
C17 C18 C19 N4 1(3) . . . . ? 
C17 C18 C19 C20 178.1(15) . . . . ? 
C21 N5 C20 O5 6(3) . . . . ? 
C21 N5 C20 C19 -174.0(15) . . . . ? 
N4 C19 C20 O5 -165.0(14) . . . . ? 
C18 C19 C20 O5 18(2) . . . . ? 
N4 C19 C20 N5 15(2) . . . . ? 
C18 C19 C20 N5 -162.4(15) . . . . ? 
C25 N6 C21 N5 180.0(15) . . . . ? 
C25 N6 C21 C22 0(3) . . . . ? 
C20 N5 C21 N6 173.9(16) . . . . ? 
C20 N5 C21 C22 -6(3) . . . . ? 
N6 C21 C22 C23 -3(2) . . . . ? 
N5 C21 C22 C23 177.4(17) . . . . ? 
C21 C22 C23 C24 2(3) . . . . ? 
C22 C23 C24 C25 1(3) . . . . ? 
C21 N6 C25 N7 -178.5(15) . . . . ? 
C21 N6 C25 C24 3(3) . . . . ? 
C26 N7 C25 N6 -174.4(18) . . . . ? 
C26 N7 C25 C24 4(3) . . . . ? 
C23 C24 C25 N6 -4(3) . . . . ? 
C23 C24 C25 N7 177.9(17) . . . . ? 
C25 N7 C26 O6 5(3) . . . . ? 
C25 N7 C26 C27 -172.8(18) . . . . ? 
C31 N8 C27 C26 -176.8(15) . . . . ? 
C31 N8 C27 C28 0(2) . . . . ? 
O6 C26 C27 N8 -160.6(16) . . . . ? 
N7 C26 C27 N8 17(2) . . . . ? 
O6 C26 C27 C28 23(3) . . . . ? 
N7 C26 C27 C28 -159.6(16) . . . . ? 
N8 C27 C28 C29 1(2) . . . . ? 
C26 C27 C28 C29 176.9(17) . . . . ? 
C27 C28 C29 C30 0(3) . . . . ? 
C28 C29 C30 C31 -1(3) . . . . ? 
C27 N8 C31 C30 -1(3) . . . . ? 
C27 N8 C31 C32 179.1(14) . . . . ? 
C29 C30 C31 N8 2(3) . . . . ? 
C29 C30 C31 C32 -178.5(14) . . . . ? 
C33 N9 C32 O7 0(3) . . . . ? 
C33 N9 C32 C31 179.5(15) . . . . ? 
N8 C31 C32 O7 -168.2(17) . . . . ? 
C30 C31 C32 O7 12(3) . . . . ? 
N8 C31 C32 N9 13(2) . . . . ? 
C30 C31 C32 N9 -167.1(14) . . . . ? 
C32 N9 C33 N10 -175.7(14) . . . . ? 
C32 N9 C33 C34 3(3) . . . . ? 
O8 N10 C33 N9 0(2) . . . . ? 
C37 N10 C33 N9 -179.4(13) . . . . ? 
O8 N10 C33 C34 -179.4(13) . . . . ? 
C37 N10 C33 C34 1(2) . . . . ? 
N9 C33 C34 C35 -179.9(15) . . . . ? 
N10 C33 C34 C35 -1(2) . . . . ? 
C33 C34 C35 C36 0(2) . . . . ? 
C34 C35 C36 C37 0(2) . . . . ? 
C38 N11 C37 N10 175.0(15) . . . . ? 
C38 N11 C37 C36 -2(3) . . . . ? 
O8 N10 C37 N11 2(2) . . . . ? 
C33 N10 C37 N11 -178.6(14) . . . . ? 
O8 N10 C37 C36 179.6(12) . . . . ? 
C33 N10 C37 C36 -1(2) . . . . ? 
C35 C36 C37 N11 177.8(14) . . . . ? 
C35 C36 C37 N10 1(2) . . . . ? 
C39 O10 C38 O9 -2(3) . . . . ? 
C39 O10 C38 N11 -174.2(12) . . . . ? 
C37 N11 C38 O10 -165.9(15) . . . . ? 
C37 N11 C38 O9 19(2) . . . . ? 
C38 O10 C39 C40 -149.9(17) . . . . ? 
O10 C39 C40 C41 -97(2) . . . . ? 
O10 C39 C40 C45 95(2) . . . . ? 
C45 C40 C41 C42 -9(3) . . . . ? 
C39 C40 C41 C42 -176.8(18) . . . . ? 
C40 C41 C42 C43 5(3) . . . . ? 
C41 C42 C43 C44 -1(3) . . . . ? 
C42 C43 C44 C45 1(3) . . . . ? 
C41 C40 C45 C44 9(3) . . . . ? 
C39 C40 C45 C44 176.3(16) . . . . ? 
C43 C44 C45 C40 -4(3) . . . . ? 
C51 C46 C47 C48 0(2) . . . . ? 
C52 C46 C47 C48 179.5(14) . . . . ? 
C46 C47 C48 C49 0(2) . . . . ? 
C47 C48 C49 C50 1(3) . . . . ? 
C48 C49 C50 C51 -1(2) . . . . ? 
C47 C46 C51 C50 0(2) . . . . ? 
C52 C46 C51 C50 -179.7(14) . . . . ? 
C49 C50 C51 C46 1(2) . . . . ? 
C53 O11 C52 C46 -175.2(13) . . . . ? 
C51 C46 C52 O11 10(2) . . . . ? 
C47 C46 C52 O11 -169.0(13) . . . . ? 
C52 O11 C53 O12 0(3) . . . . ? 
C52 O11 C53 N12 -179.4(12) . . . . ? 
C54 N12 C53 O12 2(3) . . . . ? 
C54 N12 C53 O11 -177.9(12) . . . . ? 
O13 N13 C54 N12 -3.9(19) . . . . ? 
C58 N13 C54 N12 178.9(13) . . . . ? 
O13 N13 C54 C55 177.4(12) . . . . ? 
C58 N13 C54 C55 0(2) . . . . ? 
C53 N12 C54 N13 -179.4(14) . . . . ? 
C53 N12 C54 C55 -1(3) . . . . ? 
N13 C54 C55 C56 -2(2) . . . . ? 
N12 C54 C55 C56 179.2(14) . . . . ? 
C54 C55 C56 C57 1(2) . . . . ? 
C55 C56 C57 C58 3(2) . . . . ? 
C59 N14 C58 N13 -172.0(14) . . . . ? 
C59 N14 C58 C57 4(3) . . . . ? 
O13 N13 C58 N14 2.3(19) . . . . ? 
C54 N13 C58 N14 179.4(14) . . . . ? 
O13 N13 C58 C57 -174.2(12) . . . . ? 
C54 N13 C58 C57 3(2) . . . . ? 
C56 C57 C58 N14 -179.9(16) . . . . ? 
C56 C57 C58 N13 -4(2) . . . . ? 
C58 N14 C59 O14 -1(3) . . . . ? 
C58 N14 C59 C60 174.3(15) . . . . ? 
C64 N15 C60 C61 0(2) . . . . ? 
C64 N15 C60 C59 175.3(14) . . . . ? 
O14 C59 C60 N15 -161.1(15) . . . . ? 
N14 C59 C60 N15 23(2) . . . . ? 
O14 C59 C60 C61 15(2) . . . . ? 
N14 C59 C60 C61 -160.7(14) . . . . ? 
N15 C60 C61 C62 0(2) . . . . ? 
C59 C60 C61 C62 -175.7(14) . . . . ? 
C60 C61 C62 C63 0(2) . . . . ? 
C61 C62 C63 C64 0(2) . . . . ? 
C60 N15 C64 C63 1(2) . . . . ? 
C60 N15 C64 C65 -176.6(14) . . . . ? 
C62 C63 C64 N15 0(3) . . . . ? 
C62 C63 C64 C65 176.8(15) . . . . ? 
C66 N16 C65 O15 -4(3) . . . . ? 
C66 N16 C65 C64 174.3(15) . . . . ? 
N15 C64 C65 O15 174.7(15) . . . . ? 
C63 C64 C65 O15 -3(3) . . . . ? 
N15 C64 C65 N16 -4(2) . . . . ? 
C63 C64 C65 N16 178.7(15) . . . . ? 
C70 N17 C66 C67 0(3) . . . . ? 
C70 N17 C66 N16 -177.2(13) . . . . ? 
C65 N16 C66 N17 -159.0(16) . . . . ? 
C65 N16 C66 C67 24(3) . . . . ? 
N17 C66 C67 C68 0(3) . . . . ? 
N16 C66 C67 C68 176.4(14) . . . . ? 
C66 C67 C68 C69 -2(3) . . . . ? 
C67 C68 C69 C70 4(3) . . . . ? 
C71 N18 C70 N17 -165.2(16) . . . . ? 
C71 N18 C70 C69 9(3) . . . . ? 
C66 N17 C70 N18 177.5(15) . . . . ? 
C66 N17 C70 C69 3(2) . . . . ? 
C68 C69 C70 N18 -179.1(16) . . . . ? 
C68 C69 C70 N17 -5(3) . . . . ? 
C70 N18 C71 O16 1(3) . . . . ? 
C70 N18 C71 C72 175.2(18) . . . . ? 
C76 N19 C72 C71 -179.9(18) . . . . ? 
C76 N19 C72 C73 6(3) . . . . ? 
O16 C71 C72 N19 -163(2) . . . . ? 
N18 C71 C72 N19 25(3) . . . . ? 
O16 C71 C72 C73 12(3) . . . . ? 
N18 C71 C72 C73 -160.1(14) . . . . ? 
N19 C72 C73 C74 -2(3) . . . . ? 
C71 C72 C73 C74 -177.3(17) . . . . ? 
C72 C73 C74 C75 -2(3) . . . . ? 
C73 C74 C75 C76 2(3) . . . . ? 
C72 N19 C76 C75 -6(3) . . . . ? 
C72 N19 C76 C77 179.0(17) . . . . ? 
C74 C75 C76 N19 2(3) . . . . ? 
C74 C75 C76 C77 177.7(16) . . . . ? 
N19 C76 C77 O17 -173(2) . . . . ? 
C75 C76 C77 O17 12(3) . . . . ? 
N19 C76 C77 N20 5(2) . . . . ? 
C75 C76 C77 N20 -171.0(13) . . . . ? 
C78 N20 C77 O17 2(2) . . . . ? 
C78 N20 C77 C76 -176.0(15) . . . . ? 
C77 N20 C78 C79 4(3) . . . . ? 
C77 N20 C78 N21 -176.6(13) . . . . ? 
O18 N21 C78 C79 -178.0(13) . . . . ? 
C82 N21 C78 C79 2(2) . . . . ? 
O18 N21 C78 N20 3(2) . . . . ? 
C82 N21 C78 N20 -177.9(13) . . . . ? 
N20 C78 C79 C80 177.9(16) . . . . ? 
N21 C78 C79 C80 -1(2) . . . . ? 
C78 C79 C80 C81 1(3) . . . . ? 
C79 C80 C81 C82 0(2) . . . . ? 
C80 C81 C82 N21 1(2) . . . . ? 
C80 C81 C82 N22 178.1(14) . . . . ? 
O18 N21 C82 C81 178.2(14) . . . . ? 
C78 N21 C82 C81 -1(2) . . . . ? 
O18 N21 C82 N22 1(2) . . . . ? 
C78 N21 C82 N22 -178.9(12) . . . . ? 
C83 N22 C82 C81 19(3) . . . . ? 
C83 N22 C82 N21 -163.7(15) . . . . ? 
C84 O20 C83 O19 6(3) . . . . ? 
C84 O20 C83 N22 -178.4(12) . . . . ? 
C82 N22 C83 O19 4(3) . . . . ? 
C82 N22 C83 O20 -172.1(14) . . . . ? 
C83 O20 C84 C85 100.1(17) . . . . ? 
O20 C84 C85 C90 107.2(18) . . . . ? 
O20 C84 C85 C86 -74.3(18) . . . . ? 
C90 C85 C86 C87 -5(2) . . . . ? 
C84 C85 C86 C87 176.9(14) . . . . ? 
C85 C86 C87 C88 1(2) . . . . ? 
C86 C87 C88 C89 3(2) . . . . ? 
C87 C88 C89 C90 -4(2) . . . . ? 
C86 C85 C90 C89 4(2) . . . . ? 
C84 C85 C90 C89 -177.5(14) . . . . ? 
C88 C89 C90 C85 0(2) . . . . ? 
C96 C91 C92 C93 11(4) . . . . ? 
C97 C91 C92 C93 178.3(19) . . . . ? 
C91 C92 C93 C94 -3(4) . . . . ? 
C92 C93 C94 C95 -4(4) . . . . ? 
C93 C94 C95 C96 4(3) . . . . ? 
C92 C91 C96 C95 -10(4) . . . . ? 
C97 C91 C96 C95 -176.7(18) . . . . ? 
C94 C95 C96 C91 2(3) . . . . ? 
C98 O22 C97 C91 144.8(19) . . . . ? 
C92 C91 C97 O22 98(2) . . . . ? 
C96 C91 C97 O22 -93(2) . . . . ? 
C97 O22 C98 O23 16(4) . . . . ? 
C97 O22 C98 N23 174.3(13) . . . . ? 
C99 N23 C98 O22 168.0(17) . . . . ? 
C99 N23 C98 O23 -23(2) . . . . ? 
C98 N23 C99 N24 -173.1(14) . . . . ? 
C98 N23 C99 C100 0(3) . . . . ? 
O24 N24 C99 N23 -6(2) . . . . ? 
C103 N24 C99 N23 177.8(15) . . . . ? 
O24 N24 C99 C100 -179.8(12) . . . . ? 
C103 N24 C99 C100 4(2) . . . . ? 
N23 C99 C100 C101 -175.9(16) . . . . ? 
N24 C99 C100 C101 -3(2) . . . . ? 
C99 C100 C101 C102 3(3) . . . . ? 
C100 C101 C102 C103 -3(2) . . . . ? 
O24 N24 C103 N25 2(2) . . . . ? 
C99 N24 C103 N25 178.6(14) . . . . ? 
O24 N24 C103 C102 178.7(13) . . . . ? 
C99 N24 C103 C102 -5(3) . . . . ? 
C104 N25 C103 N24 175.7(16) . . . . ? 
C104 N25 C103 C102 -1(3) . . . . ? 
C101 C102 C103 N24 4(2) . . . . ? 
C101 C102 C103 N25 -179.7(14) . . . . ? 
C103 N25 C104 O25 -3(3) . . . . ? 
C103 N25 C104 C105 -179.9(15) . . . . ? 
C109 N26 C105 C106 -2(2) . . . . ? 
C109 N26 C105 C104 -178.5(14) . . . . ? 
O25 C104 C105 N26 167.7(16) . . . . ? 
N25 C104 C105 N26 -15(2) . . . . ? 
O25 C104 C105 C106 -9(3) . . . . ? 
N25 C104 C105 C106 168.1(14) . . . . ? 
N26 C105 C106 C107 1(2) . . . . ? 
C104 C105 C106 C107 177.8(15) . . . . ? 
C105 C106 C107 C108 -2(2) . . . . ? 
C106 C107 C108 C109 3(2) . . . . ? 
C105 N26 C109 C108 3(2) . . . . ? 
C105 N26 C109 C110 175.9(14) . . . . ? 
C107 C108 C109 N26 -4(2) . . . . ? 
C107 C108 C109 C110 -175.5(16) . . . . ? 
C111 N27 C110 O40 -2(3) . . . . ? 
C111 N27 C110 C109 172.3(18) . . . . ? 
N26 C109 C110 O40 160.6(15) . . . . ? 
C108 C109 C110 O40 -27(3) . . . . ? 
N26 C109 C110 N27 -14(2) . . . . ? 
C108 C109 C110 N27 159.2(16) . . . . ? 
C186 N44 C111 N27 179.7(14) . . . . ? 
C186 N44 C111 C189 1(3) . . . . ? 
C110 N27 C111 N44 173.7(18) . . . . ? 
C110 N27 C111 C189 -8(3) . . . . ? 
O38 N40 C114 C119 -178.3(12) . . . . ? 
C116 N40 C114 C119 4(2) . . . . ? 
O38 N40 C114 N41 -1.6(19) . . . . ? 
C116 N40 C114 N41 -178.9(13) . . . . ? 
C121 N41 C114 N40 -178.9(15) . . . . ? 
C121 N41 C114 C119 -2(3) . . . . ? 
O38 N40 C116 C117 178.9(14) . . . . ? 
C114 N40 C116 C117 -4(2) . . . . ? 
O38 N40 C116 N39 -3(2) . . . . ? 
C114 N40 C116 N39 174.8(12) . . . . ? 
C178 N39 C116 N40 -176.1(14) . . . . ? 
C178 N39 C116 C117 2(3) . . . . ? 
N40 C116 C117 C118 1(2) . . . . ? 
N39 C116 C117 C118 -177.3(15) . . . . ? 
C116 C117 C118 C119 1(2) . . . . ? 
N40 C114 C119 C118 -2(2) . . . . ? 
N41 C114 C119 C118 -178.5(13) . . . . ? 
C117 C118 C119 C114 -1(2) . . . . ? 
C114 N41 C121 O21 -5(3) . . . . ? 
C114 N41 C121 C122 175.9(14) . . . . ? 
C124 N42 C122 C127 2(2) . . . . ? 
C124 N42 C122 C121 -178.5(13) . . . . ? 
O21 C121 C122 N42 160.3(15) . . . . ? 
N41 C121 C122 N42 -21(2) . . . . ? 
O21 C121 C122 C127 -21(2) . . . . ? 
N41 C121 C122 C127 158.6(15) . . . . ? 
C122 N42 C124 C125 -6(2) . . . . ? 
C122 N42 C124 C184 178.0(13) . . . . ? 
N42 C124 C125 C126 6(2) . . . . ? 
C184 C124 C125 C126 -178.8(14) . . . . ? 
C124 C125 C126 C127 -1(2) . . . . ? 
C125 C126 C127 C122 -3(2) . . . . ? 
N42 C122 C127 C126 2(2) . . . . ? 
C121 C122 C127 C126 -176.9(14) . . . . ? 
C133 C128 C129 C130 1(2) . . . . ? 
C134 C128 C129 C130 176.4(15) . . . . ? 
C128 C129 C130 C131 -1(2) . . . . ? 
C129 C130 C131 C132 -1(3) . . . . ? 
C130 C131 C132 C133 2(3) . . . . ? 
C129 C128 C133 C132 0(2) . . . . ? 
C134 C128 C133 C132 -175.4(15) . . . . ? 
C131 C132 C133 C128 -2(2) . . . . ? 
C135 O26 C134 C128 -98.1(17) . . . . ? 
C129 C128 C134 O26 -106.5(19) . . . . ? 
C133 C128 C134 O26 69(2) . . . . ? 
C134 O26 C135 O27 -4(3) . . . . ? 
C134 O26 C135 N28 176.8(12) . . . . ? 
C136 N28 C135 O27 -7(3) . . . . ? 
C136 N28 C135 O26 171.9(14) . . . . ? 
O28 N29 C136 C137 -177.4(13) . . . . ? 
C140 N29 C136 C137 4(2) . . . . ? 
O28 N29 C136 N28 -4(2) . . . . ? 
C140 N29 C136 N28 177.7(12) . . . . ? 
C135 N28 C136 N29 163.5(14) . . . . ? 
C135 N28 C136 C137 -23(2) . . . . ? 
N29 C136 C137 C138 -3(2) . . . . ? 
N28 C136 C137 C138 -175.8(14) . . . . ? 
C136 C137 C138 C139 2(2) . . . . ? 
C137 C138 C139 C140 -2(3) . . . . ? 
C138 C139 C140 N30 -178.7(16) . . . . ? 
C138 C139 C140 N29 3(2) . . . . ? 
C141 N30 C140 C139 -2(3) . . . . ? 
C141 N30 C140 N29 175.9(13) . . . . ? 
O28 N29 C140 C139 177.5(13) . . . . ? 
C136 N29 C140 C139 -4(2) . . . . ? 
O28 N29 C140 N30 -1.1(18) . . . . ? 
C136 N29 C140 N30 177.6(13) . . . . ? 
C140 N30 C141 O29 -1(3) . . . . ? 
C140 N30 C141 C142 174.0(14) . . . . ? 
C146 N31 C142 C143 2(3) . . . . ? 
C146 N31 C142 C141 179.7(17) . . . . ? 
O29 C141 C142 N31 169(2) . . . . ? 
N30 C141 C142 N31 -5(2) . . . . ? 
O29 C141 C142 C143 -13(3) . . . . ? 
N30 C141 C142 C143 172.9(13) . . . . ? 
N31 C142 C143 C144 1(3) . . . . ? 
C141 C142 C143 C144 -177.3(15) . . . . ? 
C142 C143 C144 C145 -3(3) . . . . ? 
C143 C144 C145 C146 2(3) . . . . ? 
C142 N31 C146 C147 -178.4(18) . . . . ? 
C142 N31 C146 C145 -3(3) . . . . ? 
C144 C145 C146 N31 1(3) . . . . ? 
C144 C145 C146 C147 177.0(16) . . . . ? 
N31 C146 C147 O30 163(2) . . . . ? 
C145 C146 C147 O30 -13(3) . . . . ? 
N31 C146 C147 N32 -24(3) . . . . ? 
C145 C146 C147 N32 160.7(14) . . . . ? 
C148 N32 C147 O30 1(3) . . . . ? 
C148 N32 C147 C146 -174.1(17) . . . . ? 
C152 N33 C148 C149 1(2) . . . . ? 
C152 N33 C148 N32 -176.7(14) . . . . ? 
C147 N32 C148 N33 166.1(15) . . . . ? 
C147 N32 C148 C149 -11(3) . . . . ? 
N33 C148 C149 C150 0(3) . . . . ? 
N32 C148 C149 C150 177.5(16) . . . . ? 
C148 C149 C150 C151 -2(3) . . . . ? 
C149 C150 C151 C152 2(3) . . . . ? 
C148 N33 C152 N34 176.9(13) . . . . ? 
C148 N33 C152 C151 -1(3) . . . . ? 
C153 N34 C152 N33 155.3(16) . . . . ? 
C153 N34 C152 C151 -27(2) . . . . ? 
C150 C151 C152 N33 0(3) . . . . ? 
C150 C151 C152 N34 -177.9(14) . . . . ? 
C152 N34 C153 O31 5(3) . . . . ? 
C152 N34 C153 C154 -176.3(15) . . . . ? 
C158 N35 C154 C155 -1(2) . . . . ? 
C158 N35 C154 C153 175.9(14) . . . . ? 
O31 C153 C154 N35 -176.9(15) . . . . ? 
N34 C153 C154 N35 5(2) . . . . ? 
O31 C153 C154 C155 0(2) . . . . ? 
N34 C153 C154 C155 -178.5(14) . . . . ? 
N35 C154 C155 C156 -1(2) . . . . ? 
C153 C154 C155 C156 -177.8(14) . . . . ? 
C154 C155 C156 C157 3(2) . . . . ? 
C155 C156 C157 C158 -2(2) . . . . ? 
C154 N35 C158 C157 1(2) . . . . ? 
C154 N35 C158 C159 -174.2(15) . . . . ? 
C156 C157 C158 N35 0(2) . . . . ? 
C156 C157 C158 C159 175.5(15) . . . . ? 
C160 N36 C159 O32 -1(3) . . . . ? 
C160 N36 C159 C158 -179.2(15) . . . . ? 
N35 C158 C159 O32 161.8(16) . . . . ? 
C157 C158 C159 O32 -14(3) . . . . ? 
N35 C158 C159 N36 -20(2) . . . . ? 
C157 C158 C159 N36 164.2(15) . . . . ? 
O33 N37 C160 C161 173.7(12) . . . . ? 
C164 N37 C160 C161 -7(2) . . . . ? 
O33 N37 C160 N36 -1.7(19) . . . . ? 
C164 N37 C160 N36 177.2(13) . . . . ? 
C159 N36 C160 N37 169.8(15) . . . . ? 
C159 N36 C160 C161 -5(3) . . . . ? 
N37 C160 C161 C162 5(2) . . . . ? 
N36 C160 C161 C162 -179.7(14) . . . . ? 
C160 C161 C162 C163 -1(2) . . . . ? 
C161 C162 C163 C164 -1(2) . . . . ? 
O33 N37 C164 N38 0(2) . . . . ? 
C160 N37 C164 N38 -178.5(13) . . . . ? 
O33 N37 C164 C163 -176.0(12) . . . . ? 
C160 N37 C164 C163 5(2) . . . . ? 
C165 N38 C164 N37 -178.0(13) . . . . ? 
C165 N38 C164 C163 -2(3) . . . . ? 
C162 C163 C164 N37 -1(2) . . . . ? 
C162 C163 C164 N38 -176.4(14) . . . . ? 
C166 O35 C165 O34 -2(2) . . . . ? 
C166 O35 C165 N38 179.8(12) . . . . ? 
C164 N38 C165 O34 1(3) . . . . ? 
C164 N38 C165 O35 179.8(12) . . . . ? 
C165 O35 C166 C167 174.6(12) . . . . ? 
O35 C166 C167 C174 -8(2) . . . . ? 
O35 C166 C167 C168 172.1(13) . . . . ? 
C174 C167 C168 C177 2(2) . . . . ? 
C166 C167 C168 C177 -178.5(14) . . . . ? 
C173 C113 C169 C170 2(3) . . . . ? 
C113 C169 C170 C171 -2(3) . . . . ? 
C169 C170 C171 C172 1(3) . . . . ? 
C170 C171 C172 C173 -2(3) . . . . ? 
C170 C171 C172 C181 -175.5(16) . . . . ? 
C169 C113 C173 C172 -3(3) . . . . ? 
C171 C172 C173 C113 2(2) . . . . ? 
C181 C172 C173 C113 176.1(15) . . . . ? 
C168 C167 C174 C175 -2(2) . . . . ? 
C166 C167 C174 C175 178.6(14) . . . . ? 
C167 C174 C175 C176 1(2) . . . . ? 
C174 C175 C176 C177 0(2) . . . . ? 
C175 C176 C177 C168 0(2) . . . . ? 
C167 C168 C177 C176 -1(2) . . . . ? 
C181 O36 C178 O37 -3(2) . . . . ? 
C181 O36 C178 N39 -179.6(12) . . . . ? 
C116 N39 C178 O37 -13(3) . . . . ? 
C116 N39 C178 O36 164.3(13) . . . . ? 
C178 O36 C181 C172 158.1(14) . . . . ? 
C171 C172 C181 O36 77.1(19) . . . . ? 
C173 C172 C181 O36 -96.7(17) . . . . ? 
C186 N43 C184 O39 -8(3) . . . . ? 
C186 N43 C184 C124 172.9(15) . . . . ? 
N42 C124 C184 O39 162.6(14) . . . . ? 
C125 C124 C184 O39 -13(2) . . . . ? 
N42 C124 C184 N43 -19(2) . . . . ? 
C125 C124 C184 N43 165.7(15) . . . . ? 
C111 N44 C186 C187 -3(3) . . . . ? 
C111 N44 C186 N43 179.1(13) . . . . ? 
C184 N43 C186 N44 -176.1(16) . . . . ? 
C184 N43 C186 C187 6(3) . . . . ? 
N44 C186 C187 C188 4(3) . . . . ? 
N43 C186 C187 C188 -178.6(15) . . . . ? 
C186 C187 C188 C189 -3(3) . . . . ? 
C187 C188 C189 C111 1(3) . . . . ? 
N44 C111 C189 C188 0(3) . . . . ? 
N27 C111 C189 C188 -178.6(15) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.989 
_diffrn_reflns_theta_full              29.88 
_diffrn_measured_fraction_theta_full   0.989 
_refine_diff_density_max    1.054 
_refine_diff_density_min   -0.620 
_refine_diff_density_rms    0.080 
