 
data_nd06ox 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C498 H532 Cl34 N70 O87' 
_chemical_formula_weight         10095.08
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    29.831(3) 
_cell_length_b                    33.225(4) 
_cell_length_c                    34.490(4) 
_cell_angle_alpha                 70.125(10) 
_cell_angle_beta                  80.486(9) 
_cell_angle_gamma                 63.721(10) 
_cell_volume                      28822(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     13844 
_cell_measurement_theta_min       1.56 
_cell_measurement_theta_max       42.35 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.15 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.163 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              10568 
_exptl_absorpt_coefficient_mu     2.053 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9661 
_exptl_absorpt_correction_T_max   0.9931 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'micro-focus sealed tube' 
_diffrn_radiation_monochromator   ? 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             107008 
_diffrn_reflns_av_R_equivalents   0.0617 
_diffrn_reflns_av_sigmaI/netI     0.1254 
_diffrn_reflns_limit_h_min        -25 
_diffrn_reflns_limit_h_max        25 
_diffrn_reflns_limit_k_min        -29 
_diffrn_reflns_limit_k_max        28 
_diffrn_reflns_limit_l_min        -30 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          1.56 
_diffrn_reflns_theta_max          42.35 
_reflns_number_total              38871 
_reflns_number_gt                 13844 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrysrAlisPro' 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'Superflip, (Palatinus, 2007)' 
_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. 
; 
 
_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)+(0.3800P)²+15.5000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          38871 
_refine_ls_number_parameters      6358 
_refine_ls_number_restraints      6226 
_refine_ls_R_factor_all           0.3196 
_refine_ls_R_factor_gt            0.2117 
_refine_ls_wR_factor_ref          0.5839 
_refine_ls_wR_factor_gt           0.5216 
_refine_ls_goodness_of_fit_ref    1.139 
_refine_ls_restrained_S_all       1.080 
_refine_ls_shift/su_max           0.259 
_refine_ls_shift/su_mean          0.013 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
C1_1 C 0.8603(9) 0.2971(9) 0.3285(8) 0.100(5) Uani 1 1 d U . . 
H1A_1 H 0.8598 0.2994 0.3558 0.120 Uiso 1 1 calc R . . 
H1B_1 H 0.8346 0.2868 0.3279 0.120 Uiso 1 1 calc R . . 
N2_1 N 0.9063(8) 0.2639(8) 0.3209(6) 0.100(5) Uani 1 1 d U . . 
H2_1 H 0.9245 0.2741 0.3017 0.120 Uiso 1 1 calc R . . 
C3_1 C 0.9256(12) 0.2182(12) 0.3401(10) 0.101(5) Uani 1 1 d U . . 
O4_1 O 0.9004(6) 0.1986(6) 0.3679(6) 0.109(5) Uani 1 1 d U . . 
C5_1 C 0.9745(11) 0.1909(10) 0.3229(9) 0.095(5) Uani 1 1 d U . . 
N6_1 N 0.9997(8) 0.2118(7) 0.2994(6) 0.089(4) Uani 1 1 d U . . 
C7_1 C 1.0418(11) 0.1859(10) 0.2859(8) 0.093(5) Uani 1 1 d U . . 
C8_1 C 1.0640(11) 0.1355(10) 0.2954(9) 0.099(5) Uani 1 1 d U . . 
C9_1 C 1.0356(12) 0.1129(11) 0.3254(9) 0.110(5) Uani 1 1 d U . . 
C10_1 C 0.9922(10) 0.1408(9) 0.3388(8) 0.102(5) Uani 1 1 d U . . 
H10_1 H 0.9733 0.1276 0.3586 0.122 Uiso 1 1 calc R . . 
O11_1 O 1.0583(7) 0.0654(7) 0.3360(6) 0.126(5) Uani 1 1 d DU . . 
C12_1 C 1.0303(11) 0.0423(10) 0.3658(9) 0.160(7) Uani 1 1 d DU . . 
H12A_1 H 0.9984 0.0508 0.3547 0.192 Uiso 1 1 calc R . . 
H12B_1 H 1.0240 0.0515 0.3908 0.192 Uiso 1 1 calc R . . 
C13_1 C 1.0621(12) -0.0104(10) 0.3751(9) 0.184(8) Uani 1 1 d DU . . 
H13_1 H 1.0719 -0.0205 0.3502 0.220 Uiso 1 1 calc R . . 
C14_1 C 1.0251(10) -0.0282(11) 0.4025(11) 0.187(9) Uani 1 1 d DU . . 
H14A_1 H 0.9974 -0.0204 0.3863 0.281 Uiso 1 1 calc R . . 
H14B_1 H 1.0131 -0.0138 0.4242 0.281 Uiso 1 1 calc R . . 
H14C_1 H 1.0414 -0.0618 0.4142 0.281 Uiso 1 1 calc R . . 
C15_1 C 1.1062(10) -0.0221(12) 0.3991(11) 0.196(10) Uani 1 1 d DU . . 
H15A_1 H 1.1290 -0.0108 0.3810 0.294 Uiso 1 1 calc R . . 
H15B_1 H 1.1228 -0.0556 0.4110 0.294 Uiso 1 1 calc R . . 
H15C_1 H 1.0949 -0.0074 0.4206 0.294 Uiso 1 1 calc R . . 
C16_1 C 1.0713(10) 0.2095(10) 0.2552(8) 0.091(5) Uani 1 1 d U . . 
C17_1 C 1.1128(10) 0.1844(9) 0.2394(8) 0.097(5) Uani 1 1 d U . . 
H17_1 H 1.1290 0.2002 0.2191 0.116 Uiso 1 1 calc R . . 
C18_1 C 1.1350(10) 0.1338(9) 0.2513(8) 0.097(5) Uani 1 1 d U . . 
H18_1 H 1.1659 0.1177 0.2403 0.117 Uiso 1 1 calc R . . 
C19_1 C 1.1112(10) 0.1108(10) 0.2778(8) 0.098(5) Uani 1 1 d U . . 
H19_1 H 1.1250 0.0781 0.2853 0.117 Uiso 1 1 calc R . . 
N20_1 N 1.0503(7) 0.2567(7) 0.2501(6) 0.096(5) Uani 1 1 d U . . 
H20_1 H 1.0241 0.2672 0.2649 0.116 Uiso 1 1 calc R . . 
C21_1 C 1.0670(11) 0.2904(11) 0.2229(10) 0.102(5) Uani 1 1 d U . . 
O22_1 O 1.1003(7) 0.2829(6) 0.1975(6) 0.110(5) Uani 1 1 d U . . 
C23_1 C 1.0389(10) 0.3365(10) 0.2287(9) 0.097(5) Uani 1 1 d U . . 
N24_1 N 1.0086(7) 0.3370(7) 0.2636(7) 0.089(4) Uani 1 1 d U . . 
C25_1 C 0.9793(10) 0.3822(10) 0.2687(9) 0.094(5) Uani 1 1 d U . . 
C26_1 C 0.9791(10) 0.4246(10) 0.2394(9) 0.099(5) Uani 1 1 d U . . 
C27_1 C 1.0164(11) 0.4137(11) 0.2080(9) 0.108(5) Uani 1 1 d U . . 
C28_1 C 1.0430(10) 0.3753(10) 0.1992(9) 0.100(5) Uani 1 1 d U . . 
H28_1 H 1.0630 0.3737 0.1755 0.121 Uiso 1 1 calc R . . 
O29_1 O 1.0156(7) 0.4585(6) 0.1821(6) 0.127(5) Uani 1 1 d DU . . 
C30_1 C 1.0512(11) 0.4593(10) 0.1485(9) 0.145(6) Uani 1 1 d DU . . 
H30A_1 H 1.0399 0.4560 0.1254 0.174 Uiso 1 1 calc R . . 
H30B_1 H 1.0833 0.4331 0.1570 0.174 Uiso 1 1 calc R . . 
C31_1 C 1.0568(11) 0.5056(9) 0.1354(9) 0.160(7) Uani 1 1 d DU . . 
H31_1 H 1.0804 0.5065 0.1121 0.192 Uiso 1 1 calc R . . 
C32_1 C 1.0742(10) 0.5129(10) 0.1703(8) 0.152(8) Uani 1 1 d DU . . 
H32A_1 H 1.1065 0.4881 0.1791 0.228 Uiso 1 1 calc R . . 
H32B_1 H 1.0508 0.5125 0.1930 0.228 Uiso 1 1 calc R . . 
H32C_1 H 1.0764 0.5427 0.1610 0.228 Uiso 1 1 calc R . . 
C33_1 C 1.0050(10) 0.5447(11) 0.1222(9) 0.176(9) Uani 1 1 d DU . . 
H33A_1 H 0.9928 0.5392 0.1013 0.263 Uiso 1 1 calc R . . 
H33B_1 H 1.0071 0.5746 0.1114 0.263 Uiso 1 1 calc R . . 
H33C_1 H 0.9824 0.5450 0.1455 0.263 Uiso 1 1 calc R . . 
C34_1 C 0.9498(9) 0.3809(10) 0.3075(9) 0.086(4) Uani 1 1 d U . . 
C35_1 C 0.9167(9) 0.4234(9) 0.3120(8) 0.094(5) Uani 1 1 d U . . 
H35_1 H 0.8957 0.4241 0.3352 0.113 Uiso 1 1 calc R . . 
C36_1 C 0.9133(10) 0.4655(10) 0.2831(8) 0.098(5) Uani 1 1 d U . . 
H36_1 H 0.8887 0.4936 0.2865 0.117 Uiso 1 1 calc R . . 
C37_1 C 0.9450(10) 0.4667(9) 0.2499(9) 0.103(5) Uani 1 1 d U . . 
H37_1 H 0.9447 0.4955 0.2334 0.123 Uiso 1 1 calc R . . 
N38_1 N 0.9566(7) 0.3387(7) 0.3342(7) 0.092(4) Uani 1 1 d U . . 
H38_1 H 0.9790 0.3152 0.3269 0.110 Uiso 1 1 calc R . . 
C39_1 C 0.9331(11) 0.3270(11) 0.3719(10) 0.095(5) Uani 1 1 d U . . 
O40_1 O 0.8975(6) 0.3561(6) 0.3843(5) 0.104(5) Uani 1 1 d U . . 
C41_1 C 0.9573(12) 0.2784(11) 0.3927(9) 0.096(5) Uani 1 1 d U . . 
N42_1 N 0.9984(8) 0.2523(8) 0.3817(6) 0.091(4) Uani 1 1 d U . . 
C43_1 C 1.0177(11) 0.2060(11) 0.4010(9) 0.102(5) Uani 1 1 d U . . 
C44_1 C 0.9886(12) 0.1855(11) 0.4329(9) 0.111(5) Uani 1 1 d U . . 
C45_1 C 0.9434(13) 0.2134(13) 0.4457(11) 0.123(5) Uani 1 1 d U . . 
C46_1 C 0.9261(11) 0.2598(10) 0.4257(9) 0.111(5) Uani 1 1 d U . . 
H46_1 H 0.8947 0.2803 0.4324 0.133 Uiso 1 1 calc R . . 
O47_1 O 0.9198(9) 0.1905(8) 0.4761(7) 0.151(5) Uani 1 1 d DU . . 
C48_1 C 0.8735(11) 0.2223(11) 0.4888(10) 0.176(7) Uani 1 1 d DU . . 
H48A_1 H 0.8531 0.2441 0.4650 0.212 Uiso 1 1 calc R . . 
H48B_1 H 0.8796 0.2402 0.5027 0.212 Uiso 1 1 calc R . . 
C49_1 C 0.8464(13) 0.1933(12) 0.5181(9) 0.200(8) Uani 1 1 d DU . . 
H49_1 H 0.8400 0.1765 0.5027 0.240 Uiso 1 1 calc R . . 
C50_1 C 0.8780(11) 0.1574(12) 0.5540(11) 0.218(10) Uani 1 1 d DU . . 
H50A_1 H 0.9087 0.1368 0.5443 0.327 Uiso 1 1 calc R . . 
H50B_1 H 0.8603 0.1394 0.5713 0.327 Uiso 1 1 calc R . . 
H50C_1 H 0.8851 0.1730 0.5696 0.327 Uiso 1 1 calc R . . 
C51_1 C 0.7964(11) 0.2250(11) 0.5325(11) 0.201(10) Uani 1 1 d DU . . 
H51A_1 H 0.7768 0.2478 0.5089 0.302 Uiso 1 1 calc R . . 
H51B_1 H 0.8017 0.2409 0.5487 0.302 Uiso 1 1 calc R . . 
H51C_1 H 0.7790 0.2064 0.5488 0.302 Uiso 1 1 calc R . . 
C52_1 C 1.0658(11) 0.1780(10) 0.3861(9) 0.103(5) Uani 1 1 d U . . 
C53_1 C 1.0867(11) 0.1263(9) 0.4039(9) 0.107(5) Uani 1 1 d U . . 
H53_1 H 1.1179 0.1069 0.3958 0.129 Uiso 1 1 calc R . . 
C54_1 C 1.0575(12) 0.1084(10) 0.4332(9) 0.113(6) Uani 1 1 d U . . 
H54_1 H 1.0714 0.0758 0.4442 0.136 Uiso 1 1 calc R . . 
C55_1 C 1.0125(11) 0.1307(10) 0.4482(9) 0.119(6) Uani 1 1 d U . . 
H55_1 H 0.9959 0.1141 0.4672 0.142 Uiso 1 1 calc R . . 
N56_1 N 1.0918(8) 0.2015(7) 0.3577(7) 0.099(5) Uani 1 1 d U . . 
H56_1 H 1.0769 0.2317 0.3514 0.119 Uiso 1 1 calc R . . 
C57_1 C 1.1352(12) 0.1855(12) 0.3386(10) 0.108(5) Uani 1 1 d U . . 
O58_1 O 1.1601(6) 0.1436(6) 0.3422(6) 0.118(5) Uani 1 1 d U . . 
C59_1 C 1.1503(10) 0.2211(10) 0.3098(9) 0.103(5) Uani 1 1 d U . . 
N60_1 N 1.1246(7) 0.2655(8) 0.3128(7) 0.098(5) Uani 1 1 d U . . 
C61_1 C 1.1364(10) 0.2998(11) 0.2875(9) 0.099(5) Uani 1 1 d U . . 
C62_1 C 1.1777(10) 0.2917(11) 0.2546(10) 0.114(5) Uani 1 1 d U . . 
C63_1 C 1.1996(12) 0.2450(13) 0.2548(11) 0.130(5) Uani 1 1 d U . . 
C64_1 C 1.1906(11) 0.2095(11) 0.2804(10) 0.120(6) Uani 1 1 d U . . 
H64_1 H 1.2092 0.1787 0.2795 0.144 Uiso 1 1 calc R . . 
O65_1 O 1.2364(8) 0.2379(7) 0.2234(7) 0.156(5) Uani 1 1 d DU . . 
C66_1 C 1.2657(12) 0.1928(10) 0.2175(11) 0.183(7) Uani 1 1 d DU . . 
H66A_1 H 1.2447 0.1768 0.2190 0.219 Uiso 1 1 calc R . . 
H66B_1 H 1.2910 0.1733 0.2384 0.219 Uiso 1 1 calc R . . 
C67_1 C 1.2907(11) 0.2018(12) 0.1738(12) 0.213(9) Uani 1 1 d DU . . 
H67_1 H 1.2660 0.2237 0.1524 0.255 Uiso 1 1 calc R . . 
C68_1 C 1.3193(13) 0.1536(11) 0.1671(12) 0.220(10) Uani 1 1 d DU . . 
H68A_1 H 1.2962 0.1410 0.1663 0.331 Uiso 1 1 calc R . . 
H68B_1 H 1.3421 0.1328 0.1892 0.331 Uiso 1 1 calc R . . 
H68C_1 H 1.3377 0.1567 0.1414 0.331 Uiso 1 1 calc R . . 
C69_1 C 1.3303(14) 0.2194(12) 0.1746(13) 0.236(10) Uani 1 1 d DU . . 
H69A_1 H 1.3144 0.2485 0.1813 0.354 Uiso 1 1 calc R . . 
H69B_1 H 1.3464 0.2244 0.1480 0.354 Uiso 1 1 calc R . . 
H69C_1 H 1.3547 0.1963 0.1950 0.354 Uiso 1 1 calc R . . 
C70_1 C 1.1149(9) 0.3460(10) 0.2881(9) 0.092(5) Uani 1 1 d U . . 
C71_1 C 1.1224(9) 0.3815(10) 0.2623(8) 0.096(5) Uani 1 1 d U . . 
H71_1 H 1.1045 0.4115 0.2650 0.115 Uiso 1 1 calc R . . 
C72_1 C 1.1585(9) 0.3738(10) 0.2300(9) 0.103(5) Uani 1 1 d U . . 
H72_1 H 1.1633 0.3993 0.2112 0.123 Uiso 1 1 calc R . . 
C73_1 C 1.1837(10) 0.3341(11) 0.2260(9) 0.113(6) Uani 1 1 d U . . 
H73_1 H 1.2071 0.3307 0.2045 0.136 Uiso 1 1 calc R . . 
N74_1 N 1.0795(6) 0.3502(6) 0.3238(6) 0.083(4) Uani 1 1 d U . . 
H74_1 H 1.0768 0.3249 0.3391 0.099 Uiso 1 1 calc R . . 
C75_1 C 1.0504(9) 0.3907(10) 0.3352(8) 0.078(4) Uani 1 1 d U . . 
O76_1 O 1.0471(5) 0.4299(5) 0.3144(5) 0.080(4) Uani 1 1 d U . . 
C77_1 C 1.0236(9) 0.3795(9) 0.3759(8) 0.073(4) Uani 1 1 d U . . 
N78_1 N 1.0384(6) 0.3355(6) 0.3985(6) 0.071(4) Uani 1 1 d U . . 
C79_1 C 1.0105(9) 0.3281(8) 0.4339(8) 0.073(4) Uani 1 1 d U . . 
C80_1 C 0.9699(9) 0.3647(8) 0.4463(8) 0.076(4) Uani 1 1 d U . . 
C81_1 C 0.9581(10) 0.4107(9) 0.4227(8) 0.082(4) Uani 1 1 d U . . 
C82_1 C 0.9870(8) 0.4196(8) 0.3850(7) 0.078(5) Uani 1 1 d U . . 
H82_1 H 0.9815 0.4499 0.3682 0.093 Uiso 1 1 calc R . . 
O83_1 O 0.9217(6) 0.4439(5) 0.4367(5) 0.091(4) Uani 1 1 d DU . . 
C84_1 C 0.9108(9) 0.4917(6) 0.4114(7) 0.103(5) Uani 1 1 d DU . . 
H84A_1 H 0.8981 0.4975 0.3850 0.123 Uiso 1 1 calc R . . 
H84B_1 H 0.9407 0.4974 0.4067 0.123 Uiso 1 1 calc R . . 
C85_1 C 0.8719(10) 0.5235(7) 0.4344(7) 0.119(6) Uani 1 1 d DU . . 
H85_1 H 0.8427 0.5160 0.4401 0.143 Uiso 1 1 calc R . . 
C86_1 C 0.8561(10) 0.5739(7) 0.4079(7) 0.127(7) Uani 1 1 d DU . . 
H86A_1 H 0.8419 0.5783 0.3829 0.190 Uiso 1 1 calc R . . 
H86B_1 H 0.8847 0.5813 0.4012 0.190 Uiso 1 1 calc R . . 
H86C_1 H 0.8316 0.5943 0.4225 0.190 Uiso 1 1 calc R . . 
C87_1 C 0.8926(10) 0.5155(8) 0.4747(7) 0.136(8) Uani 1 1 d DU . . 
H87A_1 H 0.9020 0.4833 0.4911 0.205 Uiso 1 1 calc R . . 
H87B_1 H 0.8676 0.5357 0.4893 0.205 Uiso 1 1 calc R . . 
H87C_1 H 0.9214 0.5225 0.4694 0.205 Uiso 1 1 calc R . . 
C88_1 C 1.0255(9) 0.2808(8) 0.4598(8) 0.077(4) Uani 1 1 d U . . 
C89_1 C 0.9984(8) 0.2705(8) 0.4946(7) 0.081(5) Uani 1 1 d U . . 
H89_1 H 1.0078 0.2395 0.5111 0.097 Uiso 1 1 calc R . . 
C90_1 C 0.9555(8) 0.3073(8) 0.5060(7) 0.082(5) Uani 1 1 d U . . 
H90_1 H 0.9371 0.2998 0.5297 0.098 Uiso 1 1 calc R . . 
C91_1 C 0.9419(9) 0.3518(9) 0.4828(7) 0.085(5) Uani 1 1 d U . . 
H91_1 H 0.9138 0.3752 0.4904 0.102 Uiso 1 1 calc R . . 
N92_1 N 1.0705(7) 0.2482(6) 0.4484(6) 0.077(4) Uani 1 1 d U . . 
H92_1 H 1.0843 0.2592 0.4260 0.092 Uiso 1 1 calc R . . 
C93_1 C 1.0957(10) 0.2010(10) 0.4682(9) 0.082(5) Uani 1 1 d U . . 
O94_1 O 1.0816(6) 0.1797(5) 0.4978(5) 0.094(5) Uani 1 1 d U . . 
C95_1 C 1.1440(9) 0.1805(9) 0.4472(8) 0.084(4) Uani 1 1 d U . . 
N96_1 N 1.1632(7) 0.2081(7) 0.4204(6) 0.085(4) Uani 1 1 d U . . 
C97_1 C 1.2088(10) 0.1896(9) 0.4002(8) 0.089(5) Uani 1 1 d U . . 
C98_1 C 1.2332(11) 0.1376(9) 0.4080(9) 0.099(5) Uani 1 1 d U . . 
C99_1 C 1.2087(12) 0.1132(10) 0.4362(10) 0.110(5) Uani 1 1 d U . . 
C100_1 C 1.1696(9) 0.1312(8) 0.4564(8) 0.092(5) Uani 1 1 d U . . 
H100_1 H 1.1578 0.1118 0.4775 0.110 Uiso 1 1 calc R . . 
O101_1 O 1.2378(7) 0.0622(7) 0.4432(7) 0.146(5) Uani 1 1 d DU . . 
C102_1 C 1.2160(12) 0.0342(9) 0.4752(10) 0.185(8) Uani 1 1 d DU . . 
H10A_1 H 1.1803 0.0481 0.4711 0.222 Uiso 1 1 calc R . . 
H10B_1 H 1.2211 0.0356 0.5017 0.222 Uiso 1 1 calc R . . 
C103_1 C 1.2377(14) -0.0174(10) 0.4764(10) 0.224(9) Uani 1 1 d DU . . 
H103_1 H 1.2428 -0.0224 0.4493 0.269 Uiso 1 1 calc R . . 
C104_1 C 1.2850(12) -0.0285(12) 0.4963(12) 0.238(11) Uani 1 1 d DU . . 
H10C_1 H 1.3009 -0.0091 0.4788 0.357 Uiso 1 1 calc R . . 
H10D_1 H 1.3072 -0.0611 0.5003 0.357 Uiso 1 1 calc R . . 
H10E_1 H 1.2768 -0.0225 0.5225 0.357 Uiso 1 1 calc R . . 
C105_1 C 1.2091(12) -0.0431(12) 0.5078(12) 0.237(11) Uani 1 1 d DU . . 
H10F_1 H 1.1766 -0.0328 0.4974 0.355 Uiso 1 1 calc R . . 
H10G_1 H 1.2055 -0.0362 0.5333 0.355 Uiso 1 1 calc R . . 
H10H_1 H 1.2272 -0.0764 0.5124 0.355 Uiso 1 1 calc R . . 
C106_1 C 1.2281(10) 0.2189(10) 0.3740(8) 0.090(5) Uani 1 1 d U . . 
C107_1 C 1.2697(9) 0.2021(9) 0.3516(8) 0.099(5) Uani 1 1 d U . . 
H107_1 H 1.2831 0.2221 0.3333 0.119 Uiso 1 1 calc R . . 
C108_1 C 1.2928(10) 0.1528(9) 0.3567(9) 0.104(6) Uani 1 1 d U . . 
H108_1 H 1.3209 0.1402 0.3410 0.125 Uiso 1 1 calc R . . 
C109_1 C 1.2733(10) 0.1246(10) 0.3849(9) 0.106(6) Uani 1 1 d U . . 
H109_1 H 1.2903 0.0925 0.3881 0.127 Uiso 1 1 calc R . . 
N110_1 N 1.2028(7) 0.2655(7) 0.3740(6) 0.091(4) Uani 1 1 d U . . 
H110_1 H 1.1776 0.2713 0.3907 0.109 Uiso 1 1 calc R . . 
C111_1 C 1.2128(10) 0.3042(10) 0.3504(9) 0.093(5) Uani 1 1 d U . . 
O112_1 O 1.2459(6) 0.3027(6) 0.3235(5) 0.104(5) Uani 1 1 d U . . 
C113_1 C 1.1800(9) 0.3475(10) 0.3626(9) 0.087(5) Uani 1 1 d U . . 
N114_1 N 1.1562(7) 0.3409(6) 0.3985(6) 0.078(4) Uani 1 1 d U . . 
C115_1 C 1.1234(8) 0.3814(9) 0.4091(8) 0.077(4) Uani 1 1 d U . . 
C116_1 C 1.1170(9) 0.4276(9) 0.3831(8) 0.079(4) Uani 1 1 d U . . 
C117_1 C 1.1459(9) 0.4290(10) 0.3453(8) 0.085(4) Uani 1 1 d U . . 
C118_1 C 1.1763(8) 0.3908(8) 0.3352(8) 0.082(5) Uani 1 1 d U . . 
H118_1 H 1.1946 0.3926 0.3105 0.098 Uiso 1 1 calc R . . 
O119_1 O 1.1363(6) 0.4741(6) 0.3219(6) 0.104(4) Uani 1 1 d DU . . 
C120_1 C 1.1553(10) 0.4795(8) 0.2802(7) 0.118(6) Uani 1 1 d DU . . 
H12C_1 H 1.1467 0.4618 0.2677 0.142 Uiso 1 1 calc R . . 
H12D_1 H 1.1914 0.4681 0.2797 0.142 Uiso 1 1 calc R . . 
C121_1 C 1.1312(9) 0.5318(8) 0.2571(9) 0.128(6) Uani 1 1 d DU . . 
H121_1 H 1.1397 0.5365 0.2276 0.154 Uiso 1 1 calc R . . 
C122_1 C 1.0750(8) 0.5521(9) 0.2628(8) 0.130(7) Uani 1 1 d DU . . 
H12E_1 H 1.0615 0.5371 0.2515 0.195 Uiso 1 1 calc R . . 
H12F_1 H 1.0611 0.5853 0.2488 0.195 Uiso 1 1 calc R . . 
H12G_1 H 1.0666 0.5468 0.2916 0.195 Uiso 1 1 calc R . . 
C123_1 C 1.1527(8) 0.5557(9) 0.2737(8) 0.136(7) Uani 1 1 d DU . . 
H12H_1 H 1.1884 0.5427 0.2698 0.204 Uiso 1 1 calc R . . 
H12I_1 H 1.1447 0.5509 0.3025 0.204 Uiso 1 1 calc R . . 
H12J_1 H 1.1388 0.5888 0.2593 0.204 Uiso 1 1 calc R . . 
C124_1 C 1.0975(8) 0.3749(9) 0.4488(8) 0.075(4) Uani 1 1 d U . . 
C125_1 C 1.0654(8) 0.4126(8) 0.4609(7) 0.079(5) Uani 1 1 d U . . 
H125_1 H 1.0485 0.4095 0.4861 0.094 Uiso 1 1 calc R . . 
C126_1 C 1.0590(9) 0.4587(8) 0.4320(8) 0.083(5) Uani 1 1 d U . . 
H126_1 H 1.0356 0.4856 0.4384 0.099 Uiso 1 1 calc R . . 
C127_1 C 1.0852(8) 0.4637(8) 0.3970(8) 0.079(5) Uani 1 1 d U . . 
H127_1 H 1.0812 0.4939 0.3812 0.095 Uiso 1 1 calc R . . 
N128_1 N 1.1090(6) 0.3281(6) 0.4726(6) 0.076(4) Uani 1 1 d U . . 
H128_1 H 1.1323 0.3062 0.4636 0.091 Uiso 1 1 calc R . . 
C129_1 C 1.0859(10) 0.3148(9) 0.5091(9) 0.076(4) Uani 1 1 d U . . 
O130_1 O 1.0489(6) 0.3402(5) 0.5234(5) 0.084(4) Uani 1 1 d U . . 
C131_1 C 1.1119(10) 0.2604(8) 0.5295(8) 0.080(4) Uani 1 1 d U . . 
N132_1 N 1.1552(7) 0.2381(7) 0.5116(6) 0.082(4) Uani 1 1 d U . . 
C133_1 C 1.1790(10) 0.1909(9) 0.5333(8) 0.084(4) Uani 1 1 d U . . 
C134_1 C 1.1588(9) 0.1709(9) 0.5701(8) 0.086(5) Uani 1 1 d U . . 
C135_1 C 1.1103(10) 0.1957(9) 0.5857(9) 0.087(5) Uani 1 1 d U . . 
C136_1 C 1.0881(9) 0.2431(8) 0.5648(8) 0.079(5) Uani 1 1 d U . . 
H136_1 H 1.0580 0.2628 0.5741 0.095 Uiso 1 1 calc R . . 
O137_1 O 1.0940(6) 0.1720(5) 0.6202(5) 0.097(4) Uani 1 1 d DU . . 
C138_1 C 1.0464(8) 0.1987(8) 0.6354(8) 0.110(6) Uani 1 1 d DU . . 
H13A_1 H 1.0219 0.2144 0.6137 0.132 Uiso 1 1 calc R . . 
H13B_1 H 1.0484 0.2224 0.6445 0.132 Uiso 1 1 calc R . . 
C139_1 C 1.0309(8) 0.1647(9) 0.6716(7) 0.124(6) Uani 1 1 d DU . . 
H139_1 H 1.0304 0.1400 0.6625 0.149 Uiso 1 1 calc R . . 
C140_1 C 0.9789(7) 0.1926(9) 0.6864(8) 0.135(8) Uani 1 1 d DU . . 
H14D_1 H 0.9554 0.2051 0.6649 0.202 Uiso 1 1 calc R . . 
H14E_1 H 0.9791 0.2181 0.6936 0.202 Uiso 1 1 calc R . . 
H14F_1 H 0.9695 0.1724 0.7102 0.202 Uiso 1 1 calc R . . 
C141_1 C 1.0674(8) 0.1430(9) 0.7058(8) 0.130(7) Uani 1 1 d DU . . 
H14G_1 H 1.1004 0.1267 0.6959 0.195 Uiso 1 1 calc R . . 
H14H_1 H 1.0583 0.1211 0.7282 0.195 Uiso 1 1 calc R . . 
H14I_1 H 1.0669 0.1672 0.7153 0.195 Uiso 1 1 calc R . . 
C142_1 C 1.2256(10) 0.1649(9) 0.5192(8) 0.086(4) Uani 1 1 d U . . 
C143_1 C 1.2502(9) 0.1156(8) 0.5391(8) 0.093(5) Uani 1 1 d U . . 
H143_1 H 1.2803 0.0975 0.5285 0.112 Uiso 1 1 calc R . . 
C144_1 C 1.2290(9) 0.0946(9) 0.5747(8) 0.096(5) Uani 1 1 d U . . 
H144_1 H 1.2446 0.0623 0.5873 0.115 Uiso 1 1 calc R . . 
C145_1 C 1.1829(9) 0.1227(8) 0.5920(8) 0.090(5) Uani 1 1 d U . . 
H145_1 H 1.1696 0.1094 0.6167 0.108 Uiso 1 1 calc R . . 
N146_1 N 1.2528(9) 0.1816(9) 0.4822(7) 0.092(4) Uani 1 1 d U . . 
O147_1 O 1.2851(6) 0.1535(6) 0.4676(5) 0.102(5) Uani 1 1 d U . . 
O148_1 O 1.2398(6) 0.2237(6) 0.4701(5) 0.095(4) Uani 1 1 d U . . 
C201_2 C 0.8998(9) 0.3846(8) 0.1988(8) 0.094(5) Uani 1 1 d U . . 
H20A_2 H 0.9242 0.3962 0.1997 0.113 Uiso 1 1 calc R . . 
H20B_2 H 0.8796 0.4052 0.1746 0.113 Uiso 1 1 calc R . . 
N202_2 N 0.9261(7) 0.3376(6) 0.1946(6) 0.090(4) Uani 1 1 d U . . 
H202_2 H 0.9162 0.3169 0.2109 0.108 Uiso 1 1 calc R . . 
C203_2 C 0.9619(11) 0.3230(10) 0.1701(10) 0.093(5) Uani 1 1 d U . . 
O204_2 O 0.9797(6) 0.3496(6) 0.1422(5) 0.104(5) Uani 1 1 d U . . 
C205_2 C 0.9857(10) 0.2715(9) 0.1736(9) 0.094(5) Uani 1 1 d U . . 
N206_2 N 0.9635(7) 0.2467(7) 0.1981(6) 0.084(4) Uani 1 1 d U . . 
C207_2 C 0.9854(9) 0.1978(9) 0.2048(8) 0.086(4) Uani 1 1 d U . . 
C208_2 C 1.0292(10) 0.1757(10) 0.1851(8) 0.094(5) Uani 1 1 d U . . 
C209_2 C 1.0500(11) 0.2081(11) 0.1550(9) 0.108(5) Uani 1 1 d U . . 
C210_2 C 1.0303(9) 0.2533(9) 0.1499(8) 0.101(5) Uani 1 1 d U . . 
H210_2 H 1.0443 0.2728 0.1317 0.122 Uiso 1 1 calc R . . 
O211_2 O 1.0948(7) 0.1838(7) 0.1366(6) 0.130(5) Uani 1 1 d DU . . 
C212_2 C 1.1205(10) 0.2107(10) 0.1115(10) 0.161(7) Uani 1 1 d DU . . 
H21A_2 H 1.1269 0.2274 0.1266 0.194 Uiso 1 1 calc R . . 
H21B_2 H 1.1016 0.2331 0.0871 0.194 Uiso 1 1 calc R . . 
C213_2 C 1.1700(9) 0.1730(11) 0.1001(10) 0.195(8) Uani 1 1 d DU . . 
H213_2 H 1.1634 0.1577 0.0832 0.234 Uiso 1 1 calc R . . 
C214_2 C 1.1972(12) 0.1370(11) 0.1390(9) 0.206(10) Uani 1 1 d DU . . 
H21C_2 H 1.1778 0.1200 0.1543 0.309 Uiso 1 1 calc R . . 
H21D_2 H 1.2020 0.1528 0.1556 0.309 Uiso 1 1 calc R . . 
H21E_2 H 1.2292 0.1154 0.1317 0.309 Uiso 1 1 calc R . . 
C215_2 C 1.2013(12) 0.1991(11) 0.0763(10) 0.212(10) Uani 1 1 d DU . . 
H21F_2 H 1.1845 0.2220 0.0516 0.318 Uiso 1 1 calc R . . 
H21G_2 H 1.2331 0.1772 0.0692 0.318 Uiso 1 1 calc R . . 
H21H_2 H 1.2064 0.2146 0.0930 0.318 Uiso 1 1 calc R . . 
C216_2 C 0.9606(10) 0.1715(9) 0.2326(8) 0.084(5) Uani 1 1 d U . . 
C217_2 C 0.9807(9) 0.1254(8) 0.2404(7) 0.089(5) Uani 1 1 d U . . 
H217_2 H 0.9656 0.1071 0.2591 0.106 Uiso 1 1 calc R . . 
C218_2 C 1.0254(10) 0.1048(10) 0.2198(8) 0.098(6) Uani 1 1 d U . . 
H218_2 H 1.0390 0.0722 0.2256 0.117 Uiso 1 1 calc R . . 
C219_2 C 1.0497(10) 0.1265(9) 0.1936(8) 0.098(5) Uani 1 1 d U . . 
H219_2 H 1.0792 0.1104 0.1809 0.118 Uiso 1 1 calc R . . 
N220_2 N 0.9147(7) 0.1992(6) 0.2467(6) 0.080(4) Uani 1 1 d U . . 
H220_2 H 0.9064 0.2290 0.2377 0.096 Uiso 1 1 calc R . . 
C221_2 C 0.8817(10) 0.1858(9) 0.2724(8) 0.084(5) Uani 1 1 d U . . 
O222_2 O 0.8905(6) 0.1443(5) 0.2920(5) 0.092(4) Uani 1 1 d U . . 
C223_2 C 0.8322(9) 0.2269(8) 0.2780(8) 0.078(4) Uani 1 1 d U . . 
N224_2 N 0.8247(7) 0.2668(6) 0.2487(5) 0.073(4) Uani 1 1 d U . . 
C225_2 C 0.7825(9) 0.3050(8) 0.2510(7) 0.073(4) Uani 1 1 d U . . 
C226_2 C 0.7460(9) 0.3021(8) 0.2828(8) 0.081(4) Uani 1 1 d U . . 
C227_2 C 0.7568(11) 0.2576(10) 0.3109(8) 0.093(5) Uani 1 1 d U . . 
C228_2 C 0.7986(9) 0.2203(8) 0.3090(8) 0.084(5) Uani 1 1 d U . . 
H228_2 H 0.8049 0.1908 0.3279 0.101 Uiso 1 1 calc R . . 
O229_2 O 0.7191(7) 0.2559(6) 0.3398(6) 0.117(5) Uani 1 1 d DU . . 
C230_2 C 0.7256(10) 0.2109(9) 0.3686(8) 0.142(7) Uani 1 1 d DU . . 
H23A_2 H 0.7521 0.2008 0.3873 0.170 Uiso 1 1 calc R . . 
H23B_2 H 0.7358 0.1881 0.3537 0.170 Uiso 1 1 calc R . . 
C231_2 C 0.6782(12) 0.2119(10) 0.3936(8) 0.170(8) Uani 1 1 d DU . . 
H231_2 H 0.6506 0.2241 0.3749 0.205 Uiso 1 1 calc R . . 
C232_2 C 0.6821(12) 0.1656(9) 0.4246(9) 0.187(10) Uani 1 1 d DU . . 
H23C_2 H 0.6875 0.1435 0.4104 0.280 Uiso 1 1 calc R . . 
H23D_2 H 0.6517 0.1705 0.4407 0.280 Uiso 1 1 calc R . . 
H23E_2 H 0.7096 0.1535 0.4425 0.280 Uiso 1 1 calc R . . 
C233_2 C 0.6698(12) 0.2471(9) 0.4151(9) 0.187(10) Uani 1 1 d DU . . 
H23F_2 H 0.6667 0.2765 0.3949 0.281 Uiso 1 1 calc R . . 
H23G_2 H 0.6977 0.2356 0.4324 0.281 Uiso 1 1 calc R . . 
H23H_2 H 0.6398 0.2518 0.4316 0.281 Uiso 1 1 calc R . . 
C234_2 C 0.7735(9) 0.3481(8) 0.2193(8) 0.073(4) Uani 1 1 d U . . 
C235_2 C 0.7308(9) 0.3892(8) 0.2232(7) 0.081(5) Uani 1 1 d U . . 
H235_2 H 0.7250 0.4184 0.2040 0.097 Uiso 1 1 calc R . . 
C236_2 C 0.6978(9) 0.3846(8) 0.2566(8) 0.089(5) Uani 1 1 d U . . 
H236_2 H 0.6702 0.4118 0.2587 0.107 Uiso 1 1 calc R . . 
C237_2 C 0.7029(9) 0.3435(8) 0.2861(7) 0.088(5) Uani 1 1 d U . . 
H237_2 H 0.6795 0.3424 0.3074 0.106 Uiso 1 1 calc R . . 
N238_2 N 0.8074(7) 0.3463(6) 0.1872(6) 0.072(4) Uani 1 1 d U . . 
H238_2 H 0.8312 0.3188 0.1895 0.087 Uiso 1 1 calc R . . 
C239_2 C 0.8101(9) 0.3805(9) 0.1521(8) 0.081(4) Uani 1 1 d U . . 
O240_2 O 0.7830(6) 0.4229(5) 0.1472(5) 0.087(4) Uani 1 1 d U . . 
C241_2 C 0.8476(9) 0.3650(9) 0.1216(8) 0.082(4) Uani 1 1 d U . . 
N242_2 N 0.8684(7) 0.3196(7) 0.1258(6) 0.081(4) Uani 1 1 d U . . 
C243_2 C 0.9059(9) 0.3032(9) 0.0980(8) 0.080(4) Uani 1 1 d U . . 
C244_2 C 0.9222(10) 0.3318(10) 0.0692(8) 0.086(4) Uani 1 1 d U . . 
C245_2 C 0.8985(11) 0.3807(10) 0.0631(9) 0.097(5) Uani 1 1 d U . . 
C246_2 C 0.8627(9) 0.3967(9) 0.0903(8) 0.091(5) Uani 1 1 d U . . 
H246_2 H 0.8481 0.4285 0.0884 0.109 Uiso 1 1 calc R . . 
O247_2 O 0.9158(7) 0.4086(7) 0.0308(6) 0.118(5) Uani 1 1 d DU . . 
C248_2 C 0.8932(11) 0.4569(8) 0.0257(8) 0.141(6) Uani 1 1 d DU . . 
H24A_2 H 0.9006 0.4629 0.0490 0.169 Uiso 1 1 calc R . . 
H24B_2 H 0.8573 0.4685 0.0243 0.169 Uiso 1 1 calc R . . 
C249_2 C 0.9132(12) 0.4818(10) -0.0139(10) 0.177(7) Uani 1 1 d DU . . 
H249_2 H 0.9049 0.4765 -0.0375 0.212 Uiso 1 1 calc R . . 
C250_2 C 0.8902(11) 0.5338(10) -0.0187(10) 0.187(9) Uani 1 1 d DU . . 
H25A_2 H 0.8546 0.5461 -0.0210 0.281 Uiso 1 1 calc R . . 
H25B_2 H 0.9037 0.5496 -0.0431 0.281 Uiso 1 1 calc R . . 
H25C_2 H 0.8977 0.5387 0.0049 0.281 Uiso 1 1 calc R . . 
C251_2 C 0.9691(11) 0.4613(10) -0.0101(10) 0.195(9) Uani 1 1 d DU . . 
H25D_2 H 0.9828 0.4281 -0.0061 0.292 Uiso 1 1 calc R . . 
H25E_2 H 0.9769 0.4667 0.0131 0.292 Uiso 1 1 calc R . . 
H25F_2 H 0.9831 0.4761 -0.0348 0.292 Uiso 1 1 calc R . . 
C252_2 C 0.9252(9) 0.2544(9) 0.1050(8) 0.081(5) Uani 1 1 d U . . 
C253_2 C 0.9679(9) 0.2342(9) 0.0797(7) 0.085(5) Uani 1 1 d U . . 
H253_2 H 0.9839 0.2020 0.0836 0.102 Uiso 1 1 calc R . . 
C254_2 C 0.9839(9) 0.2659(9) 0.0492(8) 0.092(5) Uani 1 1 d U . . 
H254_2 H 1.0105 0.2538 0.0321 0.111 Uiso 1 1 calc R . . 
C255_2 C 0.9631(9) 0.3126(9) 0.0432(8) 0.096(5) Uani 1 1 d U . . 
H255_2 H 0.9752 0.3320 0.0225 0.116 Uiso 1 1 calc R . . 
N256_2 N 0.9032(7) 0.2307(6) 0.1322(6) 0.075(4) Uani 1 1 d U . . 
H256_2 H 0.8767 0.2471 0.1437 0.090 Uiso 1 1 calc R . . 
C257_2 C 0.9159(9) 0.1845(9) 0.1447(7) 0.074(4) Uani 1 1 d U . . 
O258_2 O 0.9511(5) 0.1529(5) 0.1361(4) 0.082(4) Uani 1 1 d U . . 
C259_2 C 0.8780(9) 0.1715(8) 0.1748(7) 0.074(4) Uani 1 1 d U . . 
N260_2 N 0.8332(7) 0.2082(6) 0.1786(6) 0.069(4) Uani 1 1 d U . . 
C261_2 C 0.7993(9) 0.1983(8) 0.2053(7) 0.074(4) Uani 1 1 d U . . 
C262_2 C 0.8063(9) 0.1497(8) 0.2333(7) 0.082(5) Uani 1 1 d U . . 
C263_2 C 0.8530(10) 0.1148(9) 0.2257(8) 0.085(5) Uani 1 1 d U . . 
C264_2 C 0.8866(9) 0.1240(8) 0.1998(7) 0.078(5) Uani 1 1 d U . . 
H264_2 H 0.9170 0.0994 0.1973 0.093 Uiso 1 1 calc R . . 
O265_2 O 0.8588(6) 0.0714(5) 0.2499(5) 0.101(4) Uani 1 1 d DU . . 
C266_2 C 0.9052(8) 0.0332(7) 0.2445(8) 0.122(6) Uani 1 1 d DU . . 
H26A_2 H 0.9331 0.0363 0.2520 0.147 Uiso 1 1 calc R . . 
H26B_2 H 0.9097 0.0334 0.2159 0.147 Uiso 1 1 calc R . . 
C267_2 C 0.9025(9) -0.0126(9) 0.2723(8) 0.134(6) Uani 1 1 d DU . . 
H267_2 H 0.9350 -0.0389 0.2714 0.161 Uiso 1 1 calc R . . 
C268_2 C 0.8873(10) -0.0152(9) 0.3166(7) 0.148(8) Uani 1 1 d DU . . 
H26C_2 H 0.9121 -0.0134 0.3297 0.222 Uiso 1 1 calc R . . 
H26D_2 H 0.8844 -0.0443 0.3306 0.222 Uiso 1 1 calc R . . 
H26E_2 H 0.8557 0.0107 0.3177 0.222 Uiso 1 1 calc R . . 
C269_2 C 0.8646(9) -0.0162(9) 0.2512(7) 0.134(7) Uani 1 1 d DU . . 
H26F_2 H 0.8749 -0.0146 0.2231 0.201 Uiso 1 1 calc R . . 
H26G_2 H 0.8326 0.0093 0.2520 0.201 Uiso 1 1 calc R . . 
H26H_2 H 0.8622 -0.0456 0.2652 0.201 Uiso 1 1 calc R . . 
C270_2 C 0.7523(9) 0.2360(8) 0.2090(8) 0.073(4) Uani 1 1 d U . . 
C271_2 C 0.7180(9) 0.2279(8) 0.2370(7) 0.080(5) Uani 1 1 d U . . 
H271_2 H 0.6879 0.2530 0.2391 0.095 Uiso 1 1 calc R . . 
C272_2 C 0.7264(8) 0.1828(8) 0.2633(7) 0.080(5) Uani 1 1 d U . . 
H272_2 H 0.7029 0.1788 0.2839 0.095 Uiso 1 1 calc R . . 
C273_2 C 0.7673(9) 0.1456(8) 0.2593(7) 0.082(5) Uani 1 1 d U . . 
H273_2 H 0.7696 0.1157 0.2747 0.099 Uiso 1 1 calc R . . 
N274_2 N 0.7472(6) 0.2785(6) 0.1791(5) 0.071(4) Uani 1 1 d U . . 
H274_2 H 0.7733 0.2775 0.1637 0.085 Uiso 1 1 calc R . . 
C275_2 C 0.7093(10) 0.3195(9) 0.1709(8) 0.076(4) Uani 1 1 d U . . 
O276_2 O 0.6701(6) 0.3297(5) 0.1939(5) 0.081(4) Uani 1 1 d U . . 
C277_2 C 0.7146(8) 0.3555(8) 0.1324(7) 0.068(4) Uani 1 1 d U . . 
N278_2 N 0.7492(6) 0.3376(6) 0.1069(6) 0.068(4) Uani 1 1 d U . . 
C279_2 C 0.7549(8) 0.3704(8) 0.0703(8) 0.075(4) Uani 1 1 d U . . 
C280_2 C 0.7292(9) 0.4177(8) 0.0619(8) 0.076(4) Uani 1 1 d U . . 
C281_2 C 0.6893(9) 0.4338(8) 0.0880(8) 0.076(4) Uani 1 1 d U . . 
C282_2 C 0.6807(8) 0.4041(7) 0.1255(7) 0.073(5) Uani 1 1 d U . . 
H282_2 H 0.6555 0.4149 0.1442 0.087 Uiso 1 1 calc R . . 
O283_2 O 0.6607(5) 0.4807(5) 0.0765(4) 0.084(4) Uani 1 1 d DU . . 
C284_2 C 0.6158(7) 0.4969(7) 0.1011(7) 0.095(5) Uani 1 1 d DU . . 
H28A_2 H 0.6244 0.4961 0.1274 0.113 Uiso 1 1 calc R . . 
H28B_2 H 0.5987 0.4765 0.1064 0.113 Uiso 1 1 calc R . . 
C285_2 C 0.5817(8) 0.5472(6) 0.0775(7) 0.098(5) Uani 1 1 d DU . . 
H285_2 H 0.5707 0.5458 0.0530 0.118 Uiso 1 1 calc R . . 
C286_2 C 0.5361(7) 0.5662(8) 0.1024(7) 0.104(6) Uani 1 1 d DU . . 
H28C_2 H 0.5201 0.5451 0.1110 0.156 Uiso 1 1 calc R . . 
H28D_2 H 0.5136 0.5965 0.0860 0.156 Uiso 1 1 calc R . . 
H28E_2 H 0.5453 0.5695 0.1262 0.156 Uiso 1 1 calc R . . 
C287_2 C 0.6087(7) 0.5795(7) 0.0626(7) 0.102(6) Uani 1 1 d DU . . 
H28F_2 H 0.6375 0.5663 0.0463 0.153 Uiso 1 1 calc R . . 
H28G_2 H 0.6190 0.5827 0.0859 0.153 Uiso 1 1 calc R . . 
H28H_2 H 0.5865 0.6099 0.0462 0.153 Uiso 1 1 calc R . . 
C288_2 C 0.7928(9) 0.3527(8) 0.0438(8) 0.077(4) Uani 1 1 d U . . 
C289_2 C 0.8059(8) 0.3812(8) 0.0088(7) 0.078(5) Uani 1 1 d U . . 
H289_2 H 0.8309 0.3686 -0.0092 0.094 Uiso 1 1 calc R . . 
C290_2 C 0.7810(8) 0.4282(8) 0.0018(7) 0.080(5) Uani 1 1 d U . . 
H290_2 H 0.7906 0.4481 -0.0206 0.096 Uiso 1 1 calc R . . 
C291_2 C 0.7432(8) 0.4472(8) 0.0259(7) 0.079(5) Uani 1 1 d U . . 
H291_2 H 0.7258 0.4797 0.0192 0.095 Uiso 1 1 calc R . . 
N292_2 N 0.8146(6) 0.3021(6) 0.0538(6) 0.081(4) Uani 1 1 d U . . 
H292_2 H 0.8043 0.2884 0.0771 0.097 Uiso 1 1 calc R . . 
C293_2 C 0.8498(10) 0.2709(10) 0.0330(9) 0.085(5) Uani 1 1 d U . . 
O294_2 O 0.8714(6) 0.2867(5) 0.0014(5) 0.093(4) Uani 1 1 d U . . 
C295_2 C 0.8561(10) 0.2214(9) 0.0545(8) 0.081(4) Uani 1 1 d U . . 
N296_2 N 0.8222(7) 0.2155(7) 0.0784(6) 0.073(4) Uani 1 1 d U . . 
C297_2 C 0.8283(9) 0.1695(9) 0.0977(7) 0.074(4) Uani 1 1 d U . . 
C298_2 C 0.8730(10) 0.1320(9) 0.0902(8) 0.090(5) Uani 1 1 d U . . 
C299_2 C 0.9061(11) 0.1438(10) 0.0602(9) 0.109(5) Uani 1 1 d U . . 
C300_2 C 0.8988(9) 0.1886(9) 0.0423(8) 0.097(5) Uani 1 1 d U . . 
H300_2 H 0.9211 0.1972 0.0228 0.117 Uiso 1 1 calc R . . 
O301_2 O 0.9446(7) 0.1064(7) 0.0500(6) 0.147(5) Uani 1 1 d DU . . 
C302_2 C 0.9660(10) 0.1140(11) 0.0095(8) 0.167(7) Uani 1 1 d DU . . 
H30A_2 H 0.9992 0.0891 0.0096 0.200 Uiso 1 1 calc R . . 
H30B_2 H 0.9691 0.1437 0.0010 0.200 Uiso 1 1 calc R . . 
C303_2 C 0.9337(12) 0.1151(12) -0.0217(7) 0.176(8) Uani 1 1 d DU . . 
H303_2 H 0.9050 0.1419 -0.0158 0.211 Uiso 1 1 calc R . . 
C304_2 C 0.9248(12) 0.1365(10) -0.0667(8) 0.188(9) Uani 1 1 d DU . . 
H30C_2 H 0.9442 0.1545 -0.0786 0.283 Uiso 1 1 calc R . . 
H30D_2 H 0.8900 0.1569 -0.0713 0.283 Uiso 1 1 calc R . . 
H30E_2 H 0.9345 0.1122 -0.0793 0.283 Uiso 1 1 calc R . . 
C305_2 C 0.9051(12) 0.0837(10) -0.0056(9) 0.177(9) Uani 1 1 d DU . . 
H30F_2 H 0.9066 0.0718 0.0240 0.265 Uiso 1 1 calc R . . 
H30G_2 H 0.9201 0.0578 -0.0169 0.265 Uiso 1 1 calc R . . 
H30H_2 H 0.8709 0.1018 -0.0137 0.265 Uiso 1 1 calc R . . 
C306_2 C 0.7912(9) 0.1593(8) 0.1245(7) 0.070(4) Uani 1 1 d U . . 
C307_2 C 0.8004(8) 0.1146(8) 0.1438(7) 0.080(5) Uani 1 1 d U . . 
H307_2 H 0.7768 0.1081 0.1630 0.095 Uiso 1 1 calc R . . 
C308_2 C 0.8427(9) 0.0769(9) 0.1374(8) 0.089(5) Uani 1 1 d U . . 
H308_2 H 0.8469 0.0462 0.1514 0.107 Uiso 1 1 calc R . . 
C309_2 C 0.8783(9) 0.0859(9) 0.1101(8) 0.090(5) Uani 1 1 d U . . 
H309_2 H 0.9065 0.0610 0.1046 0.108 Uiso 1 1 calc R . . 
N310_2 N 0.7472(7) 0.1971(6) 0.1293(5) 0.073(4) Uani 1 1 d U . . 
H310_2 H 0.7461 0.2246 0.1159 0.087 Uiso 1 1 calc R . . 
C311_2 C 0.7068(10) 0.1967(9) 0.1514(8) 0.075(5) Uani 1 1 d U . . 
O312_2 O 0.7028(5) 0.1625(5) 0.1735(5) 0.085(4) Uani 1 1 d U . . 
C313_2 C 0.6622(9) 0.2437(8) 0.1496(8) 0.075(4) Uani 1 1 d U . . 
N314_2 N 0.6610(6) 0.2817(6) 0.1180(5) 0.068(4) Uani 1 1 d U . . 
C315_2 C 0.6199(9) 0.3221(9) 0.1184(8) 0.077(4) Uani 1 1 d U . . 
C316_2 C 0.5846(10) 0.3253(9) 0.1494(9) 0.091(5) Uani 1 1 d U . . 
C317_2 C 0.5903(10) 0.2840(10) 0.1829(9) 0.098(5) Uani 1 1 d U . . 
C318_2 C 0.6283(9) 0.2429(9) 0.1820(8) 0.086(5) Uani 1 1 d U . . 
H318_2 H 0.6316 0.2149 0.2024 0.103 Uiso 1 1 calc R . . 
O319_2 O 0.5528(7) 0.2883(7) 0.2145(6) 0.135(5) Uani 1 1 d DU . . 
C320_2 C 0.5630(11) 0.2509(8) 0.2521(8) 0.180(8) Uani 1 1 d DU . . 
H32A_2 H 0.5988 0.2322 0.2550 0.216 Uiso 1 1 calc R . . 
H32B_2 H 0.5475 0.2306 0.2523 0.216 Uiso 1 1 calc R . . 
C321_2 C 0.5418(11) 0.2722(10) 0.2883(7) 0.225(9) Uani 1 1 d DU . . 
H321_2 H 0.5412 0.2481 0.3143 0.270 Uiso 1 1 calc R . . 
C322_2 C 0.4900(9) 0.3099(12) 0.2761(11) 0.244(11) Uani 1 1 d DU . . 
H32C_2 H 0.4690 0.2958 0.2735 0.366 Uiso 1 1 calc R . . 
H32D_2 H 0.4918 0.3322 0.2501 0.366 Uiso 1 1 calc R . . 
H32E_2 H 0.4761 0.3258 0.2967 0.366 Uiso 1 1 calc R . . 
C323_2 C 0.5750(11) 0.2959(12) 0.2909(11) 0.243(11) Uani 1 1 d DU . . 
H32F_2 H 0.6088 0.2728 0.2962 0.364 Uiso 1 1 calc R . . 
H32G_2 H 0.5630 0.3099 0.3129 0.364 Uiso 1 1 calc R . . 
H32H_2 H 0.5739 0.3199 0.2653 0.364 Uiso 1 1 calc R . . 
C324_2 C 0.6149(10) 0.3622(9) 0.0848(8) 0.083(4) Uani 1 1 d U . . 
C325_2 C 0.5761(9) 0.4060(8) 0.0829(8) 0.090(5) Uani 1 1 d U . . 
H325_2 H 0.5739 0.4329 0.0616 0.108 Uiso 1 1 calc R . . 
C326_2 C 0.5399(10) 0.4071(9) 0.1155(8) 0.097(5) Uani 1 1 d U . . 
H326_2 H 0.5123 0.4354 0.1144 0.116 Uiso 1 1 calc R . . 
C327_2 C 0.5438(10) 0.3669(9) 0.1496(8) 0.101(5) Uani 1 1 d U . . 
H327_2 H 0.5201 0.3685 0.1709 0.121 Uiso 1 1 calc R . . 
N328_2 N 0.6516(7) 0.3556(7) 0.0539(6) 0.085(4) Uani 1 1 d U . . 
H328_2 H 0.6737 0.3272 0.0571 0.102 Uiso 1 1 calc R . . 
C329_2 C 0.6567(10) 0.3877(11) 0.0200(9) 0.095(5) Uani 1 1 d U . . 
O330_2 O 0.6283(6) 0.4315(6) 0.0124(5) 0.106(5) Uani 1 1 d U . . 
C331_2 C 0.6957(10) 0.3694(10) -0.0105(9) 0.094(5) Uani 1 1 d U . . 
N332_2 N 0.7171(8) 0.3229(7) -0.0010(6) 0.090(4) Uani 1 1 d U . . 
C333_2 C 0.7514(10) 0.3038(10) -0.0275(9) 0.094(5) Uani 1 1 d U . . 
C334_2 C 0.7637(10) 0.3356(11) -0.0657(9) 0.101(5) Uani 1 1 d U . . 
C335_2 C 0.7405(11) 0.3828(11) -0.0704(10) 0.106(5) Uani 1 1 d U . . 
C336_2 C 0.7055(10) 0.4017(10) -0.0447(9) 0.103(5) Uani 1 1 d U . . 
H336_2 H 0.6889 0.4341 -0.0493 0.124 Uiso 1 1 calc R . . 
O337_2 O 0.7592(7) 0.4071(7) -0.1065(6) 0.126(5) Uani 1 1 d DU . . 
C338_2 C 0.7347(10) 0.4571(9) -0.1123(8) 0.140(6) Uani 1 1 d DU . . 
H33A_2 H 0.7412 0.4637 -0.0890 0.168 Uiso 1 1 calc R . . 
H33B_2 H 0.6988 0.4676 -0.1136 0.168 Uiso 1 1 calc R . . 
C339_2 C 0.7532(10) 0.4839(11) -0.1520(8) 0.158(7) Uani 1 1 d DU . . 
H339_2 H 0.7304 0.5173 -0.1585 0.190 Uiso 1 1 calc R . . 
C340_2 C 0.7526(10) 0.4664(10) -0.1870(8) 0.147(8) Uani 1 1 d DU . . 
H34A_2 H 0.7208 0.4658 -0.1872 0.220 Uiso 1 1 calc R . . 
H34B_2 H 0.7786 0.4353 -0.1832 0.220 Uiso 1 1 calc R . . 
H34C_2 H 0.7581 0.4871 -0.2126 0.220 Uiso 1 1 calc R . . 
C341_2 C 0.8029(11) 0.4784(12) -0.1443(9) 0.178(9) Uani 1 1 d DU . . 
H34D_2 H 0.8008 0.4893 -0.1213 0.267 Uiso 1 1 calc R . . 
H34E_2 H 0.8146 0.4965 -0.1683 0.267 Uiso 1 1 calc R . . 
H34F_2 H 0.8258 0.4458 -0.1381 0.267 Uiso 1 1 calc R . . 
C342_2 C 0.7735(10) 0.2557(10) -0.0215(9) 0.093(5) Uani 1 1 d U . . 
C343_2 C 0.8088(10) 0.2367(10) -0.0483(8) 0.104(5) Uani 1 1 d U . . 
H343_2 H 0.8237 0.2041 -0.0428 0.125 Uiso 1 1 calc R . . 
C344_2 C 0.8248(10) 0.2672(10) -0.0871(8) 0.111(6) Uani 1 1 d U . . 
H344_2 H 0.8485 0.2540 -0.1056 0.133 Uiso 1 1 calc R . . 
C345_2 C 0.8032(10) 0.3138(10) -0.0933(8) 0.108(6) Uani 1 1 d U . . 
H345_2 H 0.8136 0.3330 -0.1158 0.129 Uiso 1 1 calc R . . 
N346_2 N 0.7627(10) 0.2207(10) 0.0098(8) 0.095(5) Uani 1 1 d U . . 
O347_2 O 0.7228(7) 0.2361(5) 0.0294(5) 0.095(4) Uani 1 1 d U . . 
O348_2 O 0.7901(6) 0.1801(6) 0.0192(5) 0.097(4) Uani 1 1 d U . . 
C401_3 C 0.5961(9) 0.7461(8) 0.1885(8) 0.091(5) Uani 1 1 d U . . 
H40A_3 H 0.6282 0.7475 0.1800 0.109 Uiso 1 1 calc R . . 
H40B_3 H 0.5822 0.7464 0.1648 0.109 Uiso 1 1 calc R . . 
N402_3 N 0.5651(7) 0.7853(7) 0.1997(6) 0.087(4) Uani 1 1 d U . . 
H402_3 H 0.5578 0.7796 0.2257 0.104 Uiso 1 1 calc R . . 
C403_3 C 0.5448(10) 0.8287(11) 0.1791(10) 0.091(5) Uani 1 1 d U . . 
O404_3 O 0.5526(6) 0.8392(6) 0.1391(6) 0.104(5) Uani 1 1 d U . . 
C405_3 C 0.5124(9) 0.8656(10) 0.1956(9) 0.089(5) Uani 1 1 d U . . 
N406_3 N 0.5116(7) 0.8507(7) 0.2365(7) 0.087(4) Uani 1 1 d U . . 
C407_3 C 0.4749(9) 0.8829(9) 0.2568(9) 0.091(4) Uani 1 1 d U . . 
C408_3 C 0.4463(10) 0.9301(9) 0.2346(10) 0.100(5) Uani 1 1 d U . . 
C409_3 C 0.4516(11) 0.9406(10) 0.1903(10) 0.107(5) Uani 1 1 d U . . 
C410_3 C 0.4842(9) 0.9090(9) 0.1718(9) 0.096(5) Uani 1 1 d U . . 
H410_3 H 0.4873 0.9170 0.1432 0.116 Uiso 1 1 calc R . . 
O411_3 O 0.4192(7) 0.9864(7) 0.1725(7) 0.132(5) Uani 1 1 d DU . . 
C412_3 C 0.4243(11) 1.0013(9) 0.1294(8) 0.161(7) Uani 1 1 d DU . . 
H41A_3 H 0.4169 0.9827 0.1172 0.193 Uiso 1 1 calc R . . 
H41B_3 H 0.4580 0.9987 0.1213 0.193 Uiso 1 1 calc R . . 
C413_3 C 0.3857(11) 1.0538(10) 0.1158(10) 0.193(8) Uani 1 1 d DU . . 
H413_3 H 0.3896 1.0710 0.1322 0.232 Uiso 1 1 calc R . . 
C414_3 C 0.3361(11) 1.0526(11) 0.1240(10) 0.201(10) Uani 1 1 d DU . . 
H41C_3 H 0.3331 1.0368 0.1527 0.302 Uiso 1 1 calc R . . 
H41D_3 H 0.3325 1.0360 0.1076 0.302 Uiso 1 1 calc R . . 
H41E_3 H 0.3106 1.0842 0.1171 0.302 Uiso 1 1 calc R . . 
C415_3 C 0.3916(11) 1.0773(12) 0.0702(10) 0.210(10) Uani 1 1 d DU . . 
H41F_3 H 0.4240 1.0778 0.0651 0.315 Uiso 1 1 calc R . . 
H41G_3 H 0.3662 1.1089 0.0624 0.315 Uiso 1 1 calc R . . 
H41H_3 H 0.3883 1.0599 0.0544 0.315 Uiso 1 1 calc R . . 
C416_3 C 0.4745(9) 0.8669(9) 0.3002(9) 0.092(5) Uani 1 1 d U . . 
C417_3 C 0.4396(9) 0.8984(9) 0.3214(9) 0.099(5) Uani 1 1 d U . . 
H417_3 H 0.4372 0.8899 0.3500 0.118 Uiso 1 1 calc R . . 
C418_3 C 0.4090(10) 0.9427(9) 0.2968(9) 0.103(5) Uani 1 1 d U . . 
H418_3 H 0.3837 0.9622 0.3103 0.124 Uiso 1 1 calc R . . 
C419_3 C 0.4120(10) 0.9597(10) 0.2572(10) 0.105(5) Uani 1 1 d U . . 
H419_3 H 0.3919 0.9910 0.2439 0.126 Uiso 1 1 calc R . . 
N420_3 N 0.5107(7) 0.8206(7) 0.3191(7) 0.093(4) Uani 1 1 d U . . 
H420_3 H 0.5312 0.8068 0.3022 0.111 Uiso 1 1 calc R . . 
C421_3 C 0.5181(11) 0.7946(10) 0.3598(10) 0.093(5) Uani 1 1 d U . . 
O422_3 O 0.4874(6) 0.8057(6) 0.3877(6) 0.107(5) Uani 1 1 d U . . 
C423_3 C 0.5605(10) 0.7497(10) 0.3665(9) 0.089(5) Uani 1 1 d U . . 
N424_3 N 0.5918(8) 0.7448(7) 0.3361(6) 0.086(4) Uani 1 1 d U . . 
C425_3 C 0.6351(10) 0.7028(9) 0.3402(9) 0.084(4) Uani 1 1 d U . . 
C426_3 C 0.6433(11) 0.6652(10) 0.3784(9) 0.093(5) Uani 1 1 d U . . 
C427_3 C 0.6086(12) 0.6720(11) 0.4086(10) 0.100(5) Uani 1 1 d U . . 
C428_3 C 0.5671(10) 0.7128(9) 0.4072(8) 0.096(5) Uani 1 1 d U . . 
H428_3 H 0.5451 0.7172 0.4294 0.115 Uiso 1 1 calc R . . 
O429_3 O 0.6204(7) 0.6344(7) 0.4449(6) 0.124(5) Uani 1 1 d DU . . 
C430_3 C 0.5843(10) 0.6396(10) 0.4771(8) 0.152(7) Uani 1 1 d DU . . 
H43A_3 H 0.5515 0.6488 0.4672 0.182 Uiso 1 1 calc R . . 
H43B_3 H 0.5827 0.6632 0.4885 0.182 Uiso 1 1 calc R . . 
C431_3 C 0.6019(10) 0.5903(11) 0.5102(8) 0.170(7) Uani 1 1 d DU . . 
H431_3 H 0.6029 0.5672 0.4980 0.204 Uiso 1 1 calc R . . 
C432_3 C 0.6528(9) 0.5747(12) 0.5258(9) 0.176(9) Uani 1 1 d DU . . 
H43C_3 H 0.6767 0.5718 0.5034 0.264 Uiso 1 1 calc R . . 
H43D_3 H 0.6618 0.5449 0.5468 0.264 Uiso 1 1 calc R . . 
H43E_3 H 0.6524 0.5976 0.5371 0.264 Uiso 1 1 calc R . . 
C433_3 C 0.5637(9) 0.5934(12) 0.5455(9) 0.180(9) Uani 1 1 d DU . . 
H43F_3 H 0.5308 0.6063 0.5347 0.270 Uiso 1 1 calc R . . 
H43G_3 H 0.5649 0.6133 0.5595 0.270 Uiso 1 1 calc R . . 
H43H_3 H 0.5711 0.5625 0.5645 0.270 Uiso 1 1 calc R . . 
C434_3 C 0.6686(10) 0.6994(9) 0.3087(9) 0.084(4) Uani 1 1 d U . . 
C435_3 C 0.7112(9) 0.6567(8) 0.3103(8) 0.090(5) Uani 1 1 d U . . 
H435_3 H 0.7336 0.6524 0.2883 0.107 Uiso 1 1 calc R . . 
C436_3 C 0.7166(10) 0.6206(9) 0.3492(8) 0.093(5) Uani 1 1 d U . . 
H436_3 H 0.7448 0.5923 0.3524 0.111 Uiso 1 1 calc R . . 
C437_3 C 0.6853(10) 0.6244(9) 0.3803(9) 0.097(5) Uani 1 1 d U . . 
H437_3 H 0.6916 0.5990 0.4042 0.116 Uiso 1 1 calc R . . 
N438_3 N 0.6614(7) 0.7394(6) 0.2730(6) 0.079(4) Uani 1 1 d U . . 
H438_3 H 0.6353 0.7642 0.2748 0.095 Uiso 1 1 calc R . . 
C439_3 C 0.6859(10) 0.7461(9) 0.2386(9) 0.082(4) Uani 1 1 d U . . 
O440_3 O 0.7210(6) 0.7136(5) 0.2274(5) 0.087(4) Uani 1 1 d U . . 
C441_3 C 0.6685(9) 0.7942(9) 0.2084(9) 0.085(4) Uani 1 1 d U . . 
N442_3 N 0.6375(7) 0.8264(7) 0.2260(6) 0.080(4) Uani 1 1 d U . . 
C443_3 C 0.6180(9) 0.8742(9) 0.1996(9) 0.087(4) Uani 1 1 d U . . 
C444_3 C 0.6285(10) 0.8833(9) 0.1568(9) 0.092(5) Uani 1 1 d U . . 
C445_3 C 0.6625(11) 0.8461(11) 0.1401(10) 0.107(5) Uani 1 1 d U . . 
C446_3 C 0.6812(9) 0.8028(9) 0.1662(8) 0.090(5) Uani 1 1 d U . . 
H446_3 H 0.7029 0.7778 0.1564 0.109 Uiso 1 1 calc R . . 
O447_3 O 0.6678(7) 0.8616(7) 0.0992(7) 0.139(5) Uani 1 1 d DU . . 
C448_3 C 0.6924(13) 0.8232(10) 0.0829(9) 0.179(7) Uani 1 1 d DU . . 
H44A_3 H 0.6823 0.7980 0.0981 0.214 Uiso 1 1 calc R . . 
H44B_3 H 0.7284 0.8112 0.0851 0.214 Uiso 1 1 calc R . . 
C449_3 C 0.6780(12) 0.8410(12) 0.0375(9) 0.191(8) Uani 1 1 d DU . . 
H449_3 H 0.6420 0.8602 0.0337 0.229 Uiso 1 1 calc R . . 
C450_3 C 0.7079(13) 0.8700(10) 0.0206(10) 0.187(10) Uani 1 1 d DU . . 
H45A_3 H 0.7027 0.8892 0.0378 0.280 Uiso 1 1 calc R . . 
H45B_3 H 0.6973 0.8899 -0.0069 0.280 Uiso 1 1 calc R . . 
H45C_3 H 0.7428 0.8495 0.0200 0.280 Uiso 1 1 calc R . . 
C451_3 C 0.6976(13) 0.8014(10) 0.0174(11) 0.205(10) Uani 1 1 d DU . . 
H45D_3 H 0.6791 0.7824 0.0281 0.307 Uiso 1 1 calc R . . 
H45E_3 H 0.7324 0.7821 0.0235 0.307 Uiso 1 1 calc R . . 
H45F_3 H 0.6937 0.8148 -0.0119 0.307 Uiso 1 1 calc R . . 
C452_3 C 0.5874(9) 0.9087(9) 0.2190(9) 0.085(4) Uani 1 1 d U . . 
C453_3 C 0.5642(9) 0.9548(9) 0.1933(8) 0.096(5) Uani 1 1 d U . . 
H453_3 H 0.5423 0.9791 0.2040 0.115 Uiso 1 1 calc R . . 
C454_3 C 0.5753(9) 0.9635(9) 0.1498(9) 0.097(5) Uani 1 1 d U . . 
H454_3 H 0.5607 0.9943 0.1326 0.117 Uiso 1 1 calc R . . 
C455_3 C 0.6054(9) 0.9299(9) 0.1325(8) 0.098(5) Uani 1 1 d U . . 
H455_3 H 0.6110 0.9378 0.1041 0.117 Uiso 1 1 calc R . . 
N456_3 N 0.5842(7) 0.8929(7) 0.2612(7) 0.088(4) Uani 1 1 d U . . 
H456_3 H 0.6011 0.8633 0.2724 0.106 Uiso 1 1 calc R . . 
C457_3 C 0.5584(10) 0.9174(10) 0.2870(9) 0.096(5) Uani 1 1 d U . . 
O458_3 O 0.5285(6) 0.9603(6) 0.2758(5) 0.107(5) Uani 1 1 d U . . 
C459_3 C 0.5643(10) 0.8902(9) 0.3312(9) 0.089(4) Uani 1 1 d U . . 
N460_3 N 0.6037(7) 0.8484(7) 0.3397(6) 0.080(4) Uani 1 1 d U . . 
C461_3 C 0.6090(9) 0.8208(9) 0.3799(9) 0.080(4) Uani 1 1 d U . . 
C462_3 C 0.5737(10) 0.8357(10) 0.4124(9) 0.095(5) Uani 1 1 d U . . 
C463_3 C 0.5364(11) 0.8807(11) 0.4002(10) 0.110(5) Uani 1 1 d U . . 
C464_3 C 0.5310(9) 0.9084(10) 0.3607(9) 0.103(5) Uani 1 1 d U . . 
H464_3 H 0.5058 0.9387 0.3534 0.123 Uiso 1 1 calc R . . 
O465_3 O 0.5039(7) 0.8942(7) 0.4324(6) 0.147(5) Uani 1 1 d DU . . 
C466_3 C 0.4697(11) 0.9427(9) 0.4223(10) 0.180(8) Uani 1 1 d DU . . 
H46A_3 H 0.4846 0.9618 0.4018 0.215 Uiso 1 1 calc R . . 
H46B_3 H 0.4614 0.9532 0.4467 0.215 Uiso 1 1 calc R . . 
C467_3 C 0.4229(11) 0.9477(11) 0.4055(12) 0.212(9) Uani 1 1 d DU . . 
H467_3 H 0.4302 0.9418 0.3787 0.254 Uiso 1 1 calc R . . 
C468_3 C 0.3994(13) 0.9159(10) 0.4352(12) 0.222(11) Uani 1 1 d DU . . 
H46C_3 H 0.4207 0.8836 0.4369 0.334 Uiso 1 1 calc R . . 
H46D_3 H 0.3673 0.9241 0.4252 0.334 Uiso 1 1 calc R . . 
H46E_3 H 0.3954 0.9198 0.4620 0.334 Uiso 1 1 calc R . . 
C469_3 C 0.3853(13) 0.9994(9) 0.4007(11) 0.224(11) Uani 1 1 d DU . . 
H46F_3 H 0.4000 1.0202 0.3836 0.337 Uiso 1 1 calc R . . 
H46G_3 H 0.3769 1.0042 0.4273 0.337 Uiso 1 1 calc R . . 
H46H_3 H 0.3555 1.0058 0.3880 0.337 Uiso 1 1 calc R . . 
C470_3 C 0.6502(9) 0.7774(9) 0.3881(9) 0.078(4) Uani 1 1 d U . . 
C471_3 C 0.6553(9) 0.7443(9) 0.4272(8) 0.088(5) Uani 1 1 d U . . 
H471_3 H 0.6799 0.7136 0.4336 0.106 Uiso 1 1 calc R . . 
C472_3 C 0.6169(9) 0.7635(9) 0.4577(8) 0.093(5) Uani 1 1 d U . . 
H472_3 H 0.6190 0.7436 0.4845 0.111 Uiso 1 1 calc R . . 
C473_3 C 0.5823(9) 0.8039(10) 0.4502(9) 0.098(5) Uani 1 1 d U . . 
H473_3 H 0.5613 0.8125 0.4718 0.117 Uiso 1 1 calc R . . 
N474_3 N 0.6850(7) 0.7681(6) 0.3578(6) 0.077(4) Uani 1 1 d U . . 
H474_3 H 0.6777 0.7905 0.3349 0.092 Uiso 1 1 calc R . . 
C475_3 C 0.7279(9) 0.7317(9) 0.3561(8) 0.072(4) Uani 1 1 d U . . 
O476_3 O 0.7425(5) 0.6957(5) 0.3848(5) 0.078(4) Uani 1 1 d U . . 
C477_3 C 0.7588(8) 0.7377(8) 0.3162(7) 0.068(4) Uani 1 1 d U . . 
N478_3 N 0.7430(6) 0.7801(6) 0.2903(6) 0.072(4) Uani 1 1 d U . . 
C479_3 C 0.7674(9) 0.7870(8) 0.2531(8) 0.073(4) Uani 1 1 d U . . 
C480_3 C 0.8076(8) 0.7493(8) 0.2431(8) 0.072(4) Uani 1 1 d U . . 
C481_3 C 0.8240(9) 0.7045(8) 0.2734(8) 0.074(4) Uani 1 1 d U . . 
C482_3 C 0.8000(8) 0.6994(7) 0.3082(7) 0.070(5) Uani 1 1 d U . . 
H482_3 H 0.8102 0.6701 0.3281 0.084 Uiso 1 1 calc R . . 
O483_3 O 0.8651(6) 0.6707(5) 0.2635(4) 0.084(4) Uani 1 1 d DU . . 
C484_3 C 0.8875(8) 0.6251(6) 0.2935(6) 0.089(5) Uani 1 1 d DU . . 
H48A_3 H 0.8657 0.6091 0.2988 0.107 Uiso 1 1 calc R . . 
H48B_3 H 0.8915 0.6290 0.3192 0.107 Uiso 1 1 calc R . . 
C485_3 C 0.9379(8) 0.5956(7) 0.2783(6) 0.096(5) Uani 1 1 d DU . . 
H485_3 H 0.9604 0.6109 0.2751 0.116 Uiso 1 1 calc R . . 
C486_3 C 0.9577(9) 0.5495(7) 0.3104(6) 0.102(6) Uani 1 1 d DU . . 
H48C_3 H 0.9591 0.5542 0.3360 0.153 Uiso 1 1 calc R . . 
H48D_3 H 0.9906 0.5305 0.3024 0.153 Uiso 1 1 calc R . . 
H48E_3 H 0.9361 0.5340 0.3135 0.153 Uiso 1 1 calc R . . 
C487_3 C 0.9327(9) 0.5923(8) 0.2372(6) 0.105(6) Uani 1 1 d DU . . 
H48F_3 H 0.9184 0.6234 0.2181 0.157 Uiso 1 1 calc R . . 
H48G_3 H 0.9113 0.5767 0.2399 0.157 Uiso 1 1 calc R . . 
H48H_3 H 0.9650 0.5747 0.2271 0.157 Uiso 1 1 calc R . . 
C488_3 C 0.7533(9) 0.8325(8) 0.2243(8) 0.074(4) Uani 1 1 d U . . 
C489_3 C 0.7738(9) 0.8364(8) 0.1868(8) 0.080(5) Uani 1 1 d U . . 
H489_3 H 0.7620 0.8657 0.1669 0.096 Uiso 1 1 calc R . . 
C490_3 C 0.8114(8) 0.7992(8) 0.1761(7) 0.079(5) Uani 1 1 d U . . 
H490_3 H 0.8247 0.8038 0.1494 0.095 Uiso 1 1 calc R . . 
C491_3 C 0.8288(8) 0.7573(8) 0.2029(7) 0.074(5) Uani 1 1 d U . . 
H491_3 H 0.8552 0.7326 0.1955 0.089 Uiso 1 1 calc R . . 
N492_3 N 0.7186(6) 0.8683(6) 0.2395(5) 0.074(4) Uani 1 1 d U . . 
H492_3 H 0.7090 0.8594 0.2646 0.089 Uiso 1 1 calc R . . 
C493_3 C 0.6974(9) 0.9154(9) 0.2206(9) 0.082(5) Uani 1 1 d U . . 
O494_3 O 0.7034(6) 0.9329(5) 0.1825(5) 0.090(4) Uani 1 1 d U . . 
C495_3 C 0.6645(9) 0.9449(8) 0.2476(8) 0.079(4) Uani 1 1 d U . . 
N496_3 N 0.6674(6) 0.9248(6) 0.2878(6) 0.073(4) Uani 1 1 d U . . 
C497_3 C 0.6387(9) 0.9513(8) 0.3112(8) 0.076(4) Uani 1 1 d U . . 
C498_3 C 0.6041(9) 1.0012(8) 0.2942(8) 0.082(4) Uani 1 1 d U . . 
C499_3 C 0.6058(9) 1.0205(9) 0.2507(9) 0.089(4) Uani 1 1 d U . . 
C500_3 C 0.6357(8) 0.9932(7) 0.2242(8) 0.081(5) Uani 1 1 d U . . 
H500_3 H 0.6366 1.0049 0.1956 0.097 Uiso 1 1 calc R . . 
O501_3 O 0.5748(6) 1.0663(5) 0.2357(5) 0.101(4) Uani 1 1 d DU . . 
C502_3 C 0.5737(9) 1.0867(7) 0.1917(7) 0.117(6) Uani 1 1 d DU . . 
H50A_3 H 0.5612 1.0714 0.1794 0.141 Uiso 1 1 calc R . . 
H50B_3 H 0.6073 1.0817 0.1810 0.141 Uiso 1 1 calc R . . 
C503_3 C 0.5404(10) 1.1389(7) 0.1803(8) 0.134(6) Uani 1 1 d DU . . 
H503_3 H 0.5082 1.1441 0.1950 0.161 Uiso 1 1 calc R . . 
C504_3 C 0.5651(10) 1.1639(9) 0.1919(8) 0.140(7) Uani 1 1 d DU . . 
H50C_3 H 0.5707 1.1517 0.2211 0.210 Uiso 1 1 calc R . . 
H50D_3 H 0.5438 1.1970 0.1848 0.210 Uiso 1 1 calc R . . 
H50E_3 H 0.5965 1.1590 0.1773 0.210 Uiso 1 1 calc R . . 
C505_3 C 0.5318(10) 1.1592(9) 0.1339(7) 0.143(8) Uani 1 1 d DU . . 
H50F_3 H 0.5157 1.1439 0.1259 0.215 Uiso 1 1 calc R . . 
H50G_3 H 0.5634 1.1540 0.1195 0.215 Uiso 1 1 calc R . . 
H50H_3 H 0.5110 1.1923 0.1271 0.215 Uiso 1 1 calc R . . 
C506_3 C 0.6411(9) 0.9313(8) 0.3546(8) 0.083(4) Uani 1 1 d U . . 
C507_3 C 0.6100(9) 0.9571(8) 0.3799(8) 0.092(5) Uani 1 1 d U . . 
H507_3 H 0.6110 0.9440 0.4084 0.111 Uiso 1 1 calc R . . 
C508_3 C 0.5765(9) 1.0044(8) 0.3613(8) 0.095(5) Uani 1 1 d U . . 
H508_3 H 0.5545 1.0217 0.3782 0.114 Uiso 1 1 calc R . . 
C509_3 C 0.5751(9) 1.0260(8) 0.3188(8) 0.093(5) Uani 1 1 d U . . 
H509_3 H 0.5540 1.0575 0.3078 0.112 Uiso 1 1 calc R . . 
N510_3 N 0.6781(6) 0.8868(6) 0.3662(6) 0.077(4) Uani 1 1 d U . . 
H510_3 H 0.6962 0.8765 0.3466 0.092 Uiso 1 1 calc R . . 
C511_3 C 0.6901(9) 0.8559(8) 0.4060(9) 0.073(4) Uani 1 1 d U . . 
O512_3 O 0.6666(5) 0.8628(5) 0.4370(5) 0.079(4) Uani 1 1 d U . . 
C513_3 C 0.7378(9) 0.8121(8) 0.4045(8) 0.069(4) Uani 1 1 d U . . 
N514_3 N 0.7659(7) 0.8131(6) 0.3722(6) 0.071(4) Uani 1 1 d U . . 
C515_3 C 0.8083(9) 0.7746(8) 0.3727(7) 0.068(4) Uani 1 1 d U . . 
C516_3 C 0.8192(9) 0.7313(8) 0.4058(8) 0.071(4) Uani 1 1 d U . . 
C517_3 C 0.7874(9) 0.7318(8) 0.4393(8) 0.070(4) Uani 1 1 d U . . 
C518_3 C 0.7445(8) 0.7729(7) 0.4391(7) 0.070(4) Uani 1 1 d U . . 
H518_3 H 0.7216 0.7741 0.4610 0.084 Uiso 1 1 calc R . . 
O519_3 O 0.7975(5) 0.6906(5) 0.4690(5) 0.078(4) Uani 1 1 d DU . . 
C520_3 C 0.7662(8) 0.6859(7) 0.5049(6) 0.087(5) Uani 1 1 d DU . . 
H52A_3 H 0.7314 0.7043 0.4971 0.105 Uiso 1 1 calc R . . 
H52B_3 H 0.7730 0.6980 0.5241 0.105 Uiso 1 1 calc R . . 
C521_3 C 0.7751(9) 0.6351(7) 0.5256(6) 0.094(5) Uani 1 1 d DU . . 
H521_3 H 0.8110 0.6159 0.5302 0.113 Uiso 1 1 calc R . . 
C522_3 C 0.7475(9) 0.6304(8) 0.5664(6) 0.099(6) Uani 1 1 d DU . . 
H52C_3 H 0.7595 0.6406 0.5838 0.149 Uiso 1 1 calc R . . 
H52D_3 H 0.7531 0.5980 0.5794 0.149 Uiso 1 1 calc R . . 
H52E_3 H 0.7124 0.6494 0.5621 0.149 Uiso 1 1 calc R . . 
C523_3 C 0.7574(9) 0.6192(8) 0.4969(6) 0.099(6) Uani 1 1 d DU . . 
H52F_3 H 0.7761 0.6220 0.4714 0.148 Uiso 1 1 calc R . . 
H52G_3 H 0.7225 0.6385 0.4916 0.148 Uiso 1 1 calc R . . 
H52H_3 H 0.7626 0.5869 0.5096 0.148 Uiso 1 1 calc R . . 
C524_3 C 0.8423(9) 0.7763(8) 0.3377(7) 0.070(4) Uani 1 1 d U . . 
C525_3 C 0.8815(8) 0.7366(8) 0.3365(7) 0.077(5) Uani 1 1 d U . . 
H525_3 H 0.9020 0.7378 0.3130 0.093 Uiso 1 1 calc R . . 
C526_3 C 0.8945(9) 0.6943(8) 0.3665(7) 0.079(5) Uani 1 1 d U . . 
H526_3 H 0.9235 0.6681 0.3642 0.095 Uiso 1 1 calc R . . 
C527_3 C 0.8624(8) 0.6919(8) 0.4008(7) 0.074(5) Uani 1 1 d U . . 
H527_3 H 0.8698 0.6631 0.4212 0.089 Uiso 1 1 calc R . . 
N528_3 N 0.8274(7) 0.8185(6) 0.3084(6) 0.075(4) Uani 1 1 d U . . 
H528_3 H 0.8024 0.8415 0.3146 0.090 Uiso 1 1 calc R . . 
C529_3 C 0.8473(10) 0.8280(9) 0.2713(9) 0.083(5) Uani 1 1 d U . . 
O530_3 O 0.8818(6) 0.7988(5) 0.2548(5) 0.089(4) Uani 1 1 d U . . 
C531_3 C 0.8249(9) 0.8814(8) 0.2450(8) 0.082(4) Uani 1 1 d U . . 
N532_3 N 0.7961(7) 0.9097(7) 0.2646(6) 0.079(4) Uani 1 1 d U . . 
C533_3 C 0.7747(9) 0.9549(9) 0.2422(8) 0.082(4) Uani 1 1 d U . . 
C534_3 C 0.7826(9) 0.9713(9) 0.1978(8) 0.087(4) Uani 1 1 d U . . 
C535_3 C 0.8166(10) 0.9368(9) 0.1800(9) 0.091(5) Uani 1 1 d U . . 
C536_3 C 0.8389(9) 0.8919(8) 0.2027(8) 0.083(5) Uani 1 1 d U . . 
H536_3 H 0.8624 0.8689 0.1914 0.100 Uiso 1 1 calc R . . 
O537_3 O 0.8259(6) 0.9535(5) 0.1398(6) 0.105(4) Uani 1 1 d DU . . 
C538_3 C 0.8614(9) 0.9212(8) 0.1185(7) 0.113(6) Uani 1 1 d DU . . 
H53A_3 H 0.8474 0.9005 0.1168 0.135 Uiso 1 1 calc R . . 
H53B_3 H 0.8915 0.9019 0.1347 0.135 Uiso 1 1 calc R . . 
C539_3 C 0.8754(9) 0.9452(8) 0.0753(7) 0.119(6) Uani 1 1 d DU . . 
H539_3 H 0.8448 0.9647 0.0593 0.142 Uiso 1 1 calc R . . 
C540_3 C 0.9099(10) 0.9086(7) 0.0544(8) 0.123(7) Uani 1 1 d DU . . 
H54A_3 H 0.8936 0.8898 0.0533 0.185 Uiso 1 1 calc R . . 
H54B_3 H 0.9401 0.8888 0.0698 0.185 Uiso 1 1 calc R . . 
H54C_3 H 0.9179 0.9241 0.0270 0.185 Uiso 1 1 calc R . . 
C541_3 C 0.8991(9) 0.9766(8) 0.0757(8) 0.119(7) Uani 1 1 d DU . . 
H54D_3 H 0.8773 0.9990 0.0897 0.179 Uiso 1 1 calc R . . 
H54E_3 H 0.9049 0.9931 0.0478 0.179 Uiso 1 1 calc R . . 
H54F_3 H 0.9304 0.9579 0.0897 0.179 Uiso 1 1 calc R . . 
C542_3 C 0.7451(9) 0.9906(9) 0.2610(9) 0.087(4) Uani 1 1 d U . . 
C543_3 C 0.7198(9) 1.0367(8) 0.2385(8) 0.086(5) Uani 1 1 d U . . 
H543_3 H 0.6989 1.0589 0.2517 0.104 Uiso 1 1 calc R . . 
C544_3 C 0.7260(9) 1.0503(8) 0.1943(8) 0.085(5) Uani 1 1 d U . . 
H544_3 H 0.7079 1.0813 0.1788 0.102 Uiso 1 1 calc R . . 
C545_3 C 0.7574(9) 1.0188(8) 0.1752(8) 0.085(5) Uani 1 1 d U . . 
H545_3 H 0.7626 1.0286 0.1469 0.102 Uiso 1 1 calc R . . 
N546_3 N 0.7425(11) 0.9788(9) 0.3050(9) 0.114(5) Uani 1 1 d U . . 
O547_3 O 0.7011(8) 0.9997(6) 0.3210(6) 0.125(5) Uani 1 1 d U . . 
O548_3 O 0.7790(8) 0.9539(7) 0.3236(6) 0.141(6) Uani 1 1 d U . . 
C601_4 C 0.5404(9) 0.6721(8) 0.3193(8) 0.093(5) Uani 1 1 d U . . 
H60A_4 H 0.5570 0.6697 0.3425 0.112 Uiso 1 1 calc R . . 
H60B_4 H 0.5288 0.6473 0.3277 0.112 Uiso 1 1 calc R . . 
N602_4 N 0.4984(7) 0.7172(7) 0.3078(6) 0.089(4) Uani 1 1 d U . . 
H602_4 H 0.4963 0.7341 0.2823 0.107 Uiso 1 1 calc R . . 
C603_4 C 0.4648(11) 0.7334(10) 0.3324(10) 0.094(5) Uani 1 1 d U . . 
O604_4 O 0.4616(6) 0.7125(6) 0.3710(6) 0.108(5) Uani 1 1 d U . . 
C605_4 C 0.4247(10) 0.7835(9) 0.3165(9) 0.092(5) Uani 1 1 d U . . 
N606_4 N 0.4224(7) 0.8018(7) 0.2749(6) 0.085(4) Uani 1 1 d U . . 
C607_4 C 0.3866(9) 0.8468(9) 0.2612(8) 0.084(4) Uani 1 1 d U . . 
C608_4 C 0.3536(10) 0.8741(10) 0.2858(9) 0.095(5) Uani 1 1 d U . . 
C609_4 C 0.3574(11) 0.8505(11) 0.3285(10) 0.112(5) Uani 1 1 d U . . 
C610_4 C 0.3900(10) 0.8075(10) 0.3443(9) 0.106(5) Uani 1 1 d U . . 
H610_4 H 0.3908 0.7927 0.3726 0.127 Uiso 1 1 calc R . . 
O611_4 O 0.3233(7) 0.8787(7) 0.3510(7) 0.143(5) Uani 1 1 d DU . . 
C612_4 C 0.3240(12) 0.8522(11) 0.3938(8) 0.176(7) Uani 1 1 d DU . . 
H61A_4 H 0.3565 0.8419 0.4049 0.211 Uiso 1 1 calc R . . 
H61B_4 H 0.3194 0.8243 0.3962 0.211 Uiso 1 1 calc R . . 
C613_4 C 0.2840(11) 0.8803(12) 0.4190(9) 0.198(8) Uani 1 1 d DU . . 
H613_4 H 0.2860 0.9100 0.4152 0.237 Uiso 1 1 calc R . . 
C614_4 C 0.2356(12) 0.8892(12) 0.4035(9) 0.194(10) Uani 1 1 d DU . . 
H61C_4 H 0.2303 0.9109 0.3762 0.290 Uiso 1 1 calc R . . 
H61D_4 H 0.2088 0.9024 0.4214 0.290 Uiso 1 1 calc R . . 
H61E_4 H 0.2366 0.8601 0.4031 0.290 Uiso 1 1 calc R . . 
C615_4 C 0.2915(12) 0.8504(13) 0.4634(9) 0.207(10) Uani 1 1 d DU . . 
H61F_4 H 0.3228 0.8456 0.4725 0.310 Uiso 1 1 calc R . . 
H61G_4 H 0.2919 0.8206 0.4661 0.310 Uiso 1 1 calc R . . 
H61H_4 H 0.2647 0.8661 0.4801 0.310 Uiso 1 1 calc R . . 
C616_4 C 0.3843(9) 0.8676(9) 0.2164(8) 0.085(4) Uani 1 1 d U . . 
C617_4 C 0.3530(9) 0.9136(8) 0.2000(8) 0.085(5) Uani 1 1 d U . . 
H617_4 H 0.3532 0.9276 0.1716 0.102 Uiso 1 1 calc R . . 
C618_4 C 0.3213(9) 0.9397(9) 0.2245(8) 0.091(5) Uani 1 1 d U . . 
H618_4 H 0.2994 0.9709 0.2132 0.110 Uiso 1 1 calc R . . 
C619_4 C 0.3228(9) 0.9192(9) 0.2647(9) 0.094(5) Uani 1 1 d U . . 
H619_4 H 0.3003 0.9374 0.2806 0.112 Uiso 1 1 calc R . . 
N620_4 N 0.4191(7) 0.8369(6) 0.1947(6) 0.082(4) Uani 1 1 d U . . 
H620_4 H 0.4378 0.8093 0.2097 0.098 Uiso 1 1 calc R . . 
C621_4 C 0.4266(9) 0.8453(10) 0.1540(9) 0.081(4) Uani 1 1 d U . . 
O622_4 O 0.4113(6) 0.8832(6) 0.1270(5) 0.090(4) Uani 1 1 d U . . 
C623_4 C 0.4614(9) 0.8009(9) 0.1431(9) 0.079(4) Uani 1 1 d U . . 
N624_4 N 0.4665(7) 0.7612(7) 0.1744(6) 0.079(4) Uani 1 1 d U . . 
C625_4 C 0.4985(9) 0.7198(9) 0.1661(8) 0.081(4) Uani 1 1 d U . . 
C626_4 C 0.5242(9) 0.7169(9) 0.1277(8) 0.085(4) Uani 1 1 d U . . 
C627_4 C 0.5160(10) 0.7597(10) 0.0970(9) 0.094(5) Uani 1 1 d U . . 
C628_4 C 0.4846(9) 0.8031(9) 0.1043(8) 0.088(5) Uani 1 1 d U . . 
H628_4 H 0.4797 0.8317 0.0842 0.106 Uiso 1 1 calc R . . 
O629_4 O 0.5391(7) 0.7585(6) 0.0587(6) 0.110(4) Uani 1 1 d DU . . 
C630_4 C 0.5301(11) 0.8007(8) 0.0253(7) 0.129(6) Uani 1 1 d DU . . 
H63A_4 H 0.5416 0.8207 0.0318 0.155 Uiso 1 1 calc R . . 
H63B_4 H 0.4946 0.8180 0.0195 0.155 Uiso 1 1 calc R . . 
C631_4 C 0.5589(11) 0.7853(9) -0.0113(7) 0.143(6) Uani 1 1 d DU . . 
H631_4 H 0.5945 0.7653 -0.0054 0.171 Uiso 1 1 calc R . . 
C632_4 C 0.5328(12) 0.7599(9) -0.0209(9) 0.155(8) Uani 1 1 d DU . . 
H63C_4 H 0.5497 0.7482 -0.0437 0.233 Uiso 1 1 calc R . . 
H63D_4 H 0.4988 0.7813 -0.0281 0.233 Uiso 1 1 calc R . . 
H63E_4 H 0.5334 0.7340 0.0028 0.233 Uiso 1 1 calc R . . 
C633_4 C 0.5507(12) 0.8308(8) -0.0452(8) 0.151(8) Uani 1 1 d DU . . 
H63F_4 H 0.5671 0.8467 -0.0386 0.227 Uiso 1 1 calc R . . 
H63G_4 H 0.5155 0.8505 -0.0481 0.227 Uiso 1 1 calc R . . 
H63H_4 H 0.5643 0.8241 -0.0707 0.227 Uiso 1 1 calc R . . 
C634_4 C 0.5034(9) 0.6788(9) 0.1989(8) 0.079(4) Uani 1 1 d U . . 
C635_4 C 0.5392(8) 0.6356(9) 0.1918(8) 0.085(5) Uani 1 1 d U . . 
H635_4 H 0.5444 0.6075 0.2127 0.102 Uiso 1 1 calc R . . 
C636_4 C 0.5650(9) 0.6338(9) 0.1574(8) 0.081(5) Uani 1 1 d U . . 
H636_4 H 0.5883 0.6047 0.1551 0.097 Uiso 1 1 calc R . . 
C637_4 C 0.5590(8) 0.6729(9) 0.1249(8) 0.085(5) Uani 1 1 d U . . 
H637_4 H 0.5781 0.6703 0.1009 0.102 Uiso 1 1 calc R . . 
N638_4 N 0.4724(7) 0.6819(6) 0.2331(6) 0.077(4) Uani 1 1 d U . . 
H638_4 H 0.4492 0.7096 0.2312 0.093 Uiso 1 1 calc R . . 
C639_4 C 0.4719(9) 0.6491(10) 0.2690(8) 0.078(4) Uani 1 1 d U . . 
O640_4 O 0.4999(6) 0.6081(5) 0.2784(5) 0.090(4) Uani 1 1 d U . . 
C641_4 C 0.4252(9) 0.6712(9) 0.2957(8) 0.080(4) Uani 1 1 d U . . 
N642_4 N 0.3912(7) 0.7128(7) 0.2799(6) 0.078(4) Uani 1 1 d U . . 
C643_4 C 0.3532(10) 0.7312(9) 0.3041(8) 0.078(4) Uani 1 1 d U . . 
C644_4 C 0.3487(10) 0.7089(9) 0.3450(8) 0.087(5) Uani 1 1 d U . . 
C645_4 C 0.3850(11) 0.6624(10) 0.3608(9) 0.097(5) Uani 1 1 d U . . 
C646_4 C 0.4246(9) 0.6435(9) 0.3349(8) 0.093(5) Uani 1 1 d U . . 
H646_4 H 0.4495 0.6132 0.3443 0.111 Uiso 1 1 calc R . . 
C652_4 C 0.3169(9) 0.7764(8) 0.2859(8) 0.078(4) Uani 1 1 d U . . 
O647_4 O 0.3759(6) 0.6392(6) 0.4005(6) 0.114(5) Uani 1 1 d DU . . 
C648_4 C 0.4105(10) 0.5910(8) 0.4156(8) 0.139(6) Uani 1 1 d DU . . 
H64A_4 H 0.4435 0.5891 0.4174 0.167 Uiso 1 1 calc R . . 
H64B_4 H 0.4124 0.5740 0.3971 0.167 Uiso 1 1 calc R . . 
C649_4 C 0.3920(11) 0.5694(9) 0.4587(9) 0.167(7) Uani 1 1 d DU . . 
H649_4 H 0.3860 0.5889 0.4766 0.200 Uiso 1 1 calc R . . 
C651_4 C 0.3432(9) 0.5680(10) 0.4523(9) 0.176(9) Uani 1 1 d DU . . 
H65A_4 H 0.3189 0.5995 0.4405 0.264 Uiso 1 1 calc R . . 
H65B_4 H 0.3308 0.5538 0.4783 0.264 Uiso 1 1 calc R . . 
H65C_4 H 0.3493 0.5498 0.4340 0.264 Uiso 1 1 calc R . . 
C650_4 C 0.4298(9) 0.5196(10) 0.4780(9) 0.177(9) Uani 1 1 d DU . . 
H65D_4 H 0.4590 0.5205 0.4852 0.265 Uiso 1 1 calc R . . 
H65E_4 H 0.4389 0.5021 0.4586 0.265 Uiso 1 1 calc R . . 
H65F_4 H 0.4153 0.5047 0.5023 0.265 Uiso 1 1 calc R . . 
C653_4 C 0.2781(9) 0.7983(8) 0.3116(8) 0.084(5) Uani 1 1 d U . . 
H653_4 H 0.2537 0.8284 0.3003 0.100 Uiso 1 1 calc R . . 
C654_4 C 0.2762(9) 0.7757(9) 0.3534(8) 0.088(5) Uani 1 1 d U . . 
H654_4 H 0.2521 0.7910 0.3705 0.106 Uiso 1 1 calc R . . 
C655_4 C 0.3090(9) 0.7325(9) 0.3683(8) 0.092(5) Uani 1 1 d U . . 
H655_4 H 0.3058 0.7166 0.3958 0.110 Uiso 1 1 calc R . . 
N656_4 N 0.3207(6) 0.7953(6) 0.2445(6) 0.073(4) Uani 1 1 d U . . 
H656_4 H 0.3458 0.7781 0.2324 0.088 Uiso 1 1 calc R . . 
C657_4 C 0.2908(9) 0.8373(9) 0.2196(8) 0.074(4) Uani 1 1 d U . . 
O658_4 O 0.2558(6) 0.8695(5) 0.2289(4) 0.083(4) Uani 1 1 d U . . 
C659_4 C 0.3067(8) 0.8439(8) 0.1720(7) 0.068(4) Uani 1 1 d U . . 
N660_4 N 0.3382(6) 0.8036(6) 0.1643(6) 0.066(4) Uani 1 1 d U . . 
C661_4 C 0.3521(8) 0.8077(8) 0.1237(8) 0.066(4) Uani 1 1 d U . . 
C662_4 C 0.3363(8) 0.8522(8) 0.0913(8) 0.068(4) Uani 1 1 d U . . 
C663_4 C 0.3023(8) 0.8921(8) 0.1035(8) 0.075(4) Uani 1 1 d U . . 
C664_4 C 0.2868(8) 0.8890(8) 0.1446(7) 0.071(4) Uani 1 1 d U . . 
H664_4 H 0.2648 0.9150 0.1529 0.086 Uiso 1 1 calc R . . 
O665_4 O 0.2866(5) 0.9325(5) 0.0732(5) 0.088(4) Uani 1 1 d DU . . 
C666_4 C 0.2568(8) 0.9745(6) 0.0838(7) 0.102(5) Uani 1 1 d DU . . 
H66A_4 H 0.2768 0.9815 0.0979 0.122 Uiso 1 1 calc R . . 
H66B_4 H 0.2294 0.9710 0.1019 0.122 Uiso 1 1 calc R . . 
C667_4 C 0.2365(8) 1.0144(7) 0.0441(7) 0.114(6) Uani 1 1 d DU . . 
H667_4 H 0.2647 1.0161 0.0255 0.136 Uiso 1 1 calc R . . 
C668_4 C 0.2082(9) 1.0606(7) 0.0539(8) 0.128(7) Uani 1 1 d DU . . 
H66C_4 H 0.2305 1.0667 0.0659 0.192 Uiso 1 1 calc R . . 
H66D_4 H 0.1813 1.0589 0.0729 0.192 Uiso 1 1 calc R . . 
H66E_4 H 0.1950 1.0856 0.0289 0.192 Uiso 1 1 calc R . . 
C669_4 C 0.2028(9) 1.0059(8) 0.0230(8) 0.122(7) Uani 1 1 d DU . . 
H66F_4 H 0.2212 0.9769 0.0164 0.183 Uiso 1 1 calc R . . 
H66G_4 H 0.1907 1.0314 -0.0019 0.183 Uiso 1 1 calc R . . 
H66H_4 H 0.1751 1.0041 0.0410 0.183 Uiso 1 1 calc R . . 
C670_4 C 0.3835(8) 0.7658(8) 0.1125(8) 0.067(4) Uani 1 1 d U . . 
C671_4 C 0.4021(8) 0.7687(8) 0.0734(7) 0.067(5) Uani 1 1 d U . . 
H671_4 H 0.4249 0.7417 0.0669 0.080 Uiso 1 1 calc R . . 
C672_4 C 0.3873(8) 0.8114(8) 0.0440(7) 0.069(5) Uani 1 1 d U . . 
H672_4 H 0.3992 0.8128 0.0171 0.083 Uiso 1 1 calc R . . 
C673_4 C 0.3551(8) 0.8525(8) 0.0527(7) 0.072(5) Uani 1 1 d U . . 
H673_4 H 0.3462 0.8810 0.0317 0.086 Uiso 1 1 calc R . . 
N674_4 N 0.3903(6) 0.7248(6) 0.1453(5) 0.066(4) Uani 1 1 d U . . 
H674_4 H 0.3756 0.7283 0.1683 0.079 Uiso 1 1 calc R . . 
C675_4 C 0.4188(9) 0.6787(8) 0.1441(8) 0.070(4) Uani 1 1 d U . . 
O676_4 O 0.4445(5) 0.6658(5) 0.1174(5) 0.075(4) Uani 1 1 d U . . 
C677_4 C 0.4126(9) 0.6455(8) 0.1856(7) 0.070(4) Uani 1 1 d U . . 
N678_4 N 0.3763(6) 0.6606(6) 0.2110(6) 0.066(4) Uani 1 1 d U . . 
C679_4 C 0.3721(8) 0.6299(8) 0.2492(7) 0.069(4) Uani 1 1 d U . . 
C680_4 C 0.4024(8) 0.5839(8) 0.2610(8) 0.071(4) Uani 1 1 d U . . 
C681_4 C 0.4420(9) 0.5679(8) 0.2324(8) 0.076(4) Uani 1 1 d U . . 
C682_4 C 0.4476(8) 0.5976(7) 0.1937(7) 0.075(5) Uani 1 1 d U . . 
H682_4 H 0.4723 0.5868 0.1747 0.090 Uiso 1 1 calc R . . 
O683_4 O 0.4734(5) 0.5211(5) 0.2442(4) 0.085(4) Uani 1 1 d DU . . 
C684_4 C 0.5098(8) 0.5028(6) 0.2145(6) 0.088(5) Uani 1 1 d DU . . 
H68A_4 H 0.5341 0.5162 0.2081 0.105 Uiso 1 1 calc R . . 
H68B_4 H 0.4936 0.5103 0.1892 0.105 Uiso 1 1 calc R . . 
C685_4 C 0.5353(8) 0.4494(6) 0.2342(7) 0.102(5) Uani 1 1 d DU . . 
H685_4 H 0.5487 0.4415 0.2612 0.122 Uiso 1 1 calc R . . 
C686_4 C 0.5764(7) 0.4294(8) 0.2049(7) 0.105(6) Uani 1 1 d DU . . 
H68C_4 H 0.5940 0.3960 0.2170 0.158 Uiso 1 1 calc R . . 
H68D_4 H 0.5993 0.4439 0.1997 0.158 Uiso 1 1 calc R . . 
H68E_4 H 0.5621 0.4356 0.1794 0.158 Uiso 1 1 calc R . . 
C687_4 C 0.4957(8) 0.4311(8) 0.2381(8) 0.119(7) Uani 1 1 d DU . . 
H68F_4 H 0.5097 0.3977 0.2512 0.179 Uiso 1 1 calc R . . 
H68G_4 H 0.4844 0.4380 0.2111 0.179 Uiso 1 1 calc R . . 
H68H_4 H 0.4680 0.4462 0.2544 0.179 Uiso 1 1 calc R . . 
C688_4 C 0.3299(8) 0.6489(8) 0.2744(8) 0.069(4) Uani 1 1 d U . . 
C689_4 C 0.3280(8) 0.6199(7) 0.3137(7) 0.076(5) Uani 1 1 d U . . 
H689_4 H 0.3033 0.6309 0.3326 0.091 Uiso 1 1 calc R . . 
C690_4 C 0.3637(8) 0.5746(7) 0.3241(7) 0.076(5) Uani 1 1 d U . . 
H690_4 H 0.3619 0.5548 0.3503 0.092 Uiso 1 1 calc R . . 
C691_4 C 0.4010(9) 0.5567(8) 0.2986(8) 0.074(5) Uani 1 1 d U . . 
H691_4 H 0.4252 0.5260 0.3074 0.089 Uiso 1 1 calc R . . 
N692_4 N 0.2974(6) 0.6942(6) 0.2578(5) 0.073(4) Uani 1 1 d U . . 
H692_4 H 0.3067 0.7086 0.2344 0.088 Uiso 1 1 calc R . . 
C693_4 C 0.2522(9) 0.7204(9) 0.2723(8) 0.075(4) Uani 1 1 d U . . 
O694_4 O 0.2375(5) 0.7082(5) 0.3082(5) 0.083(4) Uani 1 1 d U . . 
C695_4 C 0.2240(8) 0.7669(8) 0.2415(8) 0.073(4) Uani 1 1 d U . . 
N696_4 N 0.2371(6) 0.7703(6) 0.2026(6) 0.069(4) Uani 1 1 d U . . 
C697_4 C 0.2136(8) 0.8124(8) 0.1735(8) 0.070(4) Uani 1 1 d U . . 
C698_4 C 0.1767(8) 0.8512(8) 0.1833(8) 0.079(4) Uani 1 1 d U . . 
C699_4 C 0.1632(9) 0.8441(9) 0.2264(9) 0.088(5) Uani 1 1 d U . . 
C700_4 C 0.1861(8) 0.8022(8) 0.2535(8) 0.080(5) Uani 1 1 d U . . 
H700_4 H 0.1760 0.7972 0.2811 0.096 Uiso 1 1 calc R . . 
O701_4 O 0.1258(6) 0.8829(5) 0.2356(5) 0.105(4) Uani 1 1 d DU . . 
C702_4 C 0.1087(8) 0.8783(8) 0.2774(7) 0.122(6) Uani 1 1 d DU . . 
H70A_4 H 0.1315 0.8804 0.2930 0.146 Uiso 1 1 calc R . . 
H70B_4 H 0.1069 0.8482 0.2902 0.146 Uiso 1 1 calc R . . 
C703_4 C 0.0555(9) 0.9196(8) 0.2768(8) 0.140(7) Uani 1 1 d DU . . 
H703_4 H 0.0315 0.9157 0.2637 0.168 Uiso 1 1 calc R . . 
C704_4 C 0.0556(11) 0.9674(9) 0.2561(8) 0.152(8) Uani 1 1 d DU . . 
H70C_4 H 0.0635 0.9712 0.2273 0.228 Uiso 1 1 calc R . . 
H70D_4 H 0.0801 0.9702 0.2686 0.228 Uiso 1 1 calc R . . 
H70E_4 H 0.0232 0.9913 0.2592 0.228 Uiso 1 1 calc R . . 
C705_4 C 0.0434(10) 0.9129(9) 0.3219(8) 0.151(8) Uani 1 1 d DU . . 
H70F_4 H 0.0444 0.8819 0.3349 0.226 Uiso 1 1 calc R . . 
H70G_4 H 0.0106 0.9360 0.3254 0.226 Uiso 1 1 calc R . . 
H70H_4 H 0.0675 0.9164 0.3343 0.226 Uiso 1 1 calc R . . 
C706_4 C 0.2251(8) 0.8163(8) 0.1303(8) 0.067(4) Uani 1 1 d U . . 
C707_4 C 0.2069(8) 0.8576(8) 0.1005(7) 0.077(5) Uani 1 1 d U . . 
H707_4 H 0.2167 0.8597 0.0732 0.093 Uiso 1 1 calc R . . 
C708_4 C 0.1730(8) 0.8974(8) 0.1114(8) 0.086(5) Uani 1 1 d U . . 
H708_4 H 0.1609 0.9264 0.0912 0.103 Uiso 1 1 calc R . . 
C709_4 C 0.1575(8) 0.8941(8) 0.1511(8) 0.080(5) Uani 1 1 d U . . 
H709_4 H 0.1336 0.9209 0.1574 0.096 Uiso 1 1 calc R . . 
N710_4 N 0.2597(6) 0.7734(6) 0.1228(6) 0.069(4) Uani 1 1 d U . . 
H710_4 H 0.2690 0.7487 0.1440 0.083 Uiso 1 1 calc R . . 
C711_4 C 0.2797(8) 0.7673(8) 0.0855(9) 0.067(4) Uani 1 1 d U . . 
O712_4 O 0.2750(5) 0.8000(5) 0.0535(5) 0.070(4) Uani 1 1 d U . . 
C713_4 C 0.3133(8) 0.7184(8) 0.0863(8) 0.065(4) Uani 1 1 d U . . 
N714_4 N 0.3128(6) 0.6847(7) 0.1187(6) 0.073(4) Uani 1 1 d U . . 
C715_4 C 0.3436(8) 0.6398(8) 0.1182(8) 0.071(4) Uani 1 1 d U . . 
C716_4 C 0.3747(8) 0.6306(8) 0.0840(8) 0.071(4) Uani 1 1 d U . . 
C717_4 C 0.3744(9) 0.6691(9) 0.0512(8) 0.070(4) Uani 1 1 d U . . 
C718_4 C 0.3443(8) 0.7118(8) 0.0530(7) 0.065(4) Uani 1 1 d U . . 
H718_4 H 0.3442 0.7378 0.0314 0.078 Uiso 1 1 calc R . . 
O719_4 O 0.4069(5) 0.6589(5) 0.0199(5) 0.078(4) Uani 1 1 d DU . . 
C720_4 C 0.4111(7) 0.6949(7) -0.0155(6) 0.077(5) Uani 1 1 d DU . . 
H72A_4 H 0.4144 0.7183 -0.0067 0.093 Uiso 1 1 calc R . . 
H72B_4 H 0.3810 0.7103 -0.0315 0.093 Uiso 1 1 calc R . . 
C721_4 C 0.4561(7) 0.6752(7) -0.0424(6) 0.081(5) Uani 1 1 d DU . . 
H721_4 H 0.4521 0.6525 -0.0522 0.097 Uiso 1 1 calc R . . 
C722_4 C 0.4577(8) 0.7157(7) -0.0792(6) 0.089(6) Uani 1 1 d DU . . 
H72C_4 H 0.4860 0.7041 -0.0966 0.133 Uiso 1 1 calc R . . 
H72D_4 H 0.4604 0.7386 -0.0698 0.133 Uiso 1 1 calc R . . 
H72E_4 H 0.4276 0.7301 -0.0946 0.133 Uiso 1 1 calc R . . 
C723_4 C 0.5043(7) 0.6513(7) -0.0195(6) 0.092(6) Uani 1 1 d DU . . 
H72F_4 H 0.5032 0.6258 0.0040 0.138 Uiso 1 1 calc R . . 
H72G_4 H 0.5087 0.6736 -0.0104 0.138 Uiso 1 1 calc R . . 
H72H_4 H 0.5317 0.6392 -0.0373 0.138 Uiso 1 1 calc R . . 
C724_4 C 0.3418(9) 0.6004(9) 0.1519(8) 0.082(4) Uani 1 1 d U . . 
C725_4 C 0.3737(8) 0.5546(8) 0.1527(8) 0.082(5) Uani 1 1 d U . . 
H725_4 H 0.3740 0.5294 0.1755 0.098 Uiso 1 1 calc R . . 
C726_4 C 0.4060(8) 0.5465(8) 0.1179(7) 0.079(5) Uani 1 1 d U . . 
H726_4 H 0.4261 0.5156 0.1181 0.095 Uiso 1 1 calc R . . 
C727_4 C 0.4087(8) 0.5826(8) 0.0841(7) 0.081(5) Uani 1 1 d U . . 
H727_4 H 0.4311 0.5766 0.0624 0.097 Uiso 1 1 calc R . . 
N728_4 N 0.3081(7) 0.6121(7) 0.1827(6) 0.090(4) Uani 1 1 d U . . 
H728_4 H 0.2856 0.6407 0.1769 0.108 Uiso 1 1 calc R . . 
C729_4 C 0.3061(11) 0.5833(10) 0.2218(9) 0.094(5) Uani 1 1 d U . . 
O730_4 O 0.3369(6) 0.5404(6) 0.2351(5) 0.106(5) Uani 1 1 d U . . 
C731_4 C 0.2610(11) 0.6025(10) 0.2478(9) 0.095(5) Uani 1 1 d U . . 
N732_4 N 0.2267(9) 0.6441(8) 0.2296(6) 0.100(5) Uani 1 1 d U . . 
C733_4 C 0.1859(13) 0.6591(11) 0.2552(10) 0.118(5) Uani 1 1 d U . . 
C734_4 C 0.1810(13) 0.6365(11) 0.2939(10) 0.121(5) Uani 1 1 d U . . 
C735_4 C 0.2230(12) 0.5926(10) 0.3121(10) 0.104(5) Uani 1 1 d U . . 
C736_4 C 0.2619(11) 0.5756(9) 0.2889(8) 0.097(5) Uani 1 1 d U . . 
H736_4 H 0.2888 0.5469 0.2994 0.116 Uiso 1 1 calc R . . 
O737_4 O 0.2133(7) 0.5726(6) 0.3528(6) 0.114(4) Uani 1 1 d DU . . 
C738_4 C 0.2473(9) 0.5260(8) 0.3726(7) 0.120(6) Uani 1 1 d DU . . 
H73A_4 H 0.2783 0.5260 0.3778 0.143 Uiso 1 1 calc R . . 
H73B_4 H 0.2549 0.5065 0.3548 0.143 Uiso 1 1 calc R . . 
C739_4 C 0.2242(9) 0.5058(9) 0.4133(7) 0.118(6) Uani 1 1 d DU . . 
H739_4 H 0.2487 0.4739 0.4265 0.142 Uiso 1 1 calc R . . 
C740_4 C 0.1772(9) 0.5027(9) 0.4070(7) 0.122(7) Uani 1 1 d DU . . 
H74A_4 H 0.1840 0.4852 0.3878 0.183 Uiso 1 1 calc R . . 
H74B_4 H 0.1517 0.5338 0.3961 0.183 Uiso 1 1 calc R . . 
H74C_4 H 0.1659 0.4870 0.4328 0.183 Uiso 1 1 calc R . . 
C741_4 C 0.2121(10) 0.5347(9) 0.4428(7) 0.130(7) Uani 1 1 d DU . . 
H74D_4 H 0.2422 0.5351 0.4488 0.196 Uiso 1 1 calc R . . 
H74E_4 H 0.1979 0.5209 0.4679 0.196 Uiso 1 1 calc R . . 
H74F_4 H 0.1886 0.5663 0.4303 0.196 Uiso 1 1 calc R . . 
C742_4 C 0.1443(14) 0.7039(12) 0.2380(6) 0.156(6) Uani 1 1 d DU . . 
C743_4 C 0.0996(14) 0.7224(12) 0.2559(10) 0.167(7) Uani 1 1 d U . . 
H743_4 H 0.0741 0.7505 0.2421 0.200 Uiso 1 1 calc R . . 
C744_4 C 0.0939(14) 0.6970(12) 0.2964(10) 0.170(7) Uani 1 1 d U . . 
H744_4 H 0.0633 0.7065 0.3103 0.203 Uiso 1 1 calc R . . 
C745_4 C 0.1344(14) 0.6577(12) 0.3151(10) 0.153(7) Uani 1 1 d U . . 
H745_4 H 0.1320 0.6437 0.3433 0.184 Uiso 1 1 calc R . . 
N746_4 N 0.1421(9) 0.7279(7) 0.1939(6) 0.188(7) Uani 1 1 d DU . . 
O747_4 O 0.1677(9) 0.7473(8) 0.1772(6) 0.193(7) Uani 1 1 d DU . . 
O748_4 O 0.1147(9) 0.7259(10) 0.1716(7) 0.232(8) Uani 1 1 d DU . . 
N801_5 N 0.8764(7) 0.3456(7) 0.2627(7) 0.091(4) Uani 1 1 d U . . 
C802_5 C 0.8489(10) 0.3426(10) 0.2987(9) 0.094(5) Uani 1 1 d U . . 
C803_5 C 0.8110(9) 0.3814(9) 0.3063(9) 0.103(5) Uani 1 1 d U . . 
H803_5 H 0.7912 0.3796 0.3301 0.124 Uiso 1 1 calc R . . 
C804_5 C 0.8042(10) 0.4219(10) 0.2777(10) 0.103(5) Uani 1 1 d U . . 
C805_5 C 0.8291(9) 0.4305(9) 0.2381(9) 0.098(5) Uani 1 1 d U . . 
H805_5 H 0.8210 0.4596 0.2180 0.118 Uiso 1 1 calc R . . 
C806_5 C 0.8684(10) 0.3867(10) 0.2346(9) 0.094(5) Uani 1 1 d U . . 
O807_5 O 0.7605(6) 0.4612(6) 0.2889(6) 0.120(5) Uani 1 1 d U . . 
C808_5 C 0.7542(10) 0.5018(9) 0.2600(8) 0.109(5) Uani 1 1 d U . . 
H80A_5 H 0.7473 0.5013 0.2337 0.130 Uiso 1 1 calc R . . 
H80B_5 H 0.7841 0.5073 0.2570 0.130 Uiso 1 1 calc R . . 
C809_5 C 0.7061(10) 0.5435(9) 0.2755(9) 0.117(6) Uani 1 1 d U . . 
H80C_5 H 0.6782 0.5347 0.2838 0.140 Uiso 1 1 calc R . . 
H80D_5 H 0.7153 0.5480 0.2989 0.140 Uiso 1 1 calc R . . 
O810_5 O 0.6934(7) 0.5832(7) 0.2437(6) 0.124(5) Uani 1 1 d U . . 
C811_5 C 0.6487(10) 0.6253(10) 0.2496(10) 0.105(5) Uani 1 1 d U . . 
C812_5 C 0.6192(9) 0.6195(9) 0.2867(9) 0.098(5) Uani 1 1 d U . . 
H812_5 H 0.6261 0.5915 0.3080 0.117 Uiso 1 1 calc R . . 
C813_5 C 0.5748(10) 0.6664(9) 0.2858(9) 0.089(5) Uani 1 1 d U . . 
N814_5 N 0.5709(7) 0.7039(7) 0.2546(7) 0.084(4) Uani 1 1 d U . . 
C815_5 C 0.6045(10) 0.7007(9) 0.2217(9) 0.088(5) Uani 1 1 d U . . 
C816_5 C 0.6457(9) 0.6622(9) 0.2168(9) 0.098(5) Uani 1 1 d U . . 
H816_5 H 0.6680 0.6617 0.1944 0.118 Uiso 1 1 calc R . . 
Cl1_6 Cl 0.0276(5) 0.5959(4) 0.3690(4) 0.098(4) Uani 0.50 1 d PDU A 1 
C1_6 C 0.020(2) 0.5991(18) 0.4219(8) 0.156(7) Uani 0.50 1 d PDU A 1 
H1A_6 H -0.0151 0.6185 0.4269 0.187 Uiso 0.50 1 calc PR A 1 
H1B_6 H 0.0283 0.5679 0.4413 0.187 Uiso 0.50 1 calc PR A 1 
C2_6 C 0.053(2) 0.6202(13) 0.4278(12) 0.153(7) Uani 0.50 1 d PDU A 1 
H2A_6 H 0.0873 0.6016 0.4214 0.184 Uiso 0.50 1 calc PR A 1 
H2B_6 H 0.0509 0.6197 0.4562 0.184 Uiso 0.50 1 calc PR A 1 
Cl2_6 Cl 0.0334(9) 0.6798(9) 0.3944(10) 0.147(7) Uani 0.50 1 d PDU A 1 
Cl1'_6 Cl -0.0208(7) 0.5796(7) 0.4295(6) 0.195(7) Uani 0.50 1 d PDU B 2 
C1'_6 C 0.0221(19) 0.603(2) 0.3991(12) 0.144(7) Uani 0.50 1 d PDU B 2 
H1'1_6 H 0.0472 0.5811 0.3859 0.173 Uiso 0.50 1 calc PR B 2 
H1'2_6 H 0.0044 0.6324 0.3780 0.173 Uiso 0.50 1 calc PR B 2 
C2'_6 C 0.047(2) 0.612(2) 0.4298(14) 0.153(7) Uani 0.50 1 d PDU B 2 
H2'1_6 H 0.0789 0.5861 0.4385 0.184 Uiso 0.50 1 calc PR B 2 
H2'2_6 H 0.0256 0.6157 0.4541 0.184 Uiso 0.50 1 calc PR B 2 
Cl2'_6 Cl 0.0552(10) 0.6655(9) 0.4035(10) 0.147(6) Uani 0.50 1 d PDU B 2 
Cl3_6 Cl 0.4501(13) 0.0767(11) 0.4105(8) 0.184(13) Uiso 0.30 1 d PDU . . 
C3_6 C 0.478(3) 0.113(4) 0.3728(11) 0.18(4) Uiso 0.30 1 d PDU . . 
H3A_6 H 0.4761 0.1371 0.3834 0.219 Uiso 0.30 1 calc PR . . 
H3B_6 H 0.5129 0.0934 0.3690 0.219 Uiso 0.30 1 calc PR . . 
C4_6 C 0.453(2) 0.136(3) 0.3319(14) 0.19(4) Uiso 0.30 1 d PDU . . 
H4A_6 H 0.4204 0.1606 0.3340 0.224 Uiso 0.30 1 calc PR . . 
H4B_6 H 0.4481 0.1126 0.3238 0.224 Uiso 0.30 1 calc PR . . 
Cl4_6 Cl 0.4917(9) 0.1601(8) 0.2925(7) 0.113(8) Uiso 0.30 1 d PDU . . 
Cl5_6 Cl 0.6340(5) -0.0062(5) 0.9872(4) 0.249(6) Uani 1 1 d DU . . 
C5_6 C 0.5868(12) 0.0527(9) 0.9684(6) 0.226(17) Uani 1 1 d DU . . 
H5A_6 H 0.6009 0.0714 0.9464 0.271 Uiso 1 1 calc R . . 
H5B_6 H 0.5595 0.0520 0.9573 0.271 Uiso 1 1 calc R . . 
C6_6 C 0.5674(12) 0.0750(7) 1.0026(9) 0.225(17) Uani 1 1 d DU . . 
H6A_6 H 0.5425 0.1070 0.9918 0.270 Uiso 1 1 calc R . . 
H6B_6 H 0.5947 0.0765 1.0131 0.270 Uiso 1 1 calc R . . 
Cl6_6 Cl 0.5400(5) 0.0427(5) 1.0439(4) 0.240(6) Uani 1 1 d DU . . 
Cl7_6 Cl 0.9446(4) 0.7864(4) 0.1503(3) 0.203(4) Uani 1 1 d DU . . 
C7_6 C 0.9735(13) 0.7577(9) 0.1991(7) 0.197(12) Uani 1 1 d DU . . 
H7A_6 H 1.0094 0.7476 0.1954 0.236 Uiso 1 1 calc R . . 
H7B_6 H 0.9614 0.7795 0.2152 0.236 Uiso 1 1 calc R . . 
C8_6 C 0.9622(12) 0.7157(10) 0.2218(7) 0.189(12) Uani 1 1 d DU . . 
H8A_6 H 0.9715 0.6949 0.2050 0.227 Uiso 1 1 calc R . . 
H8B_6 H 0.9267 0.7257 0.2284 0.227 Uiso 1 1 calc R . . 
Cl8_6 Cl 0.9983(4) 0.6858(4) 0.2686(3) 0.204(5) Uani 1 1 d DU . . 
Cl9_6 Cl 0.2876(3) 0.4213(3) 0.3256(3) 0.167(4) Uani 1 1 d DU . . 
C9_6 C 0.3255(9) 0.4423(11) 0.2868(6) 0.168(11) Uani 1 1 d DU . . 
H9A_6 H 0.3286 0.4309 0.2636 0.202 Uiso 1 1 calc R . . 
H9B_6 H 0.3096 0.4764 0.2772 0.202 Uiso 1 1 calc R . . 
C10_6 C 0.3766(8) 0.4266(11) 0.3020(8) 0.170(11) Uani 1 1 d DU . . 
H10A_6 H 0.3963 0.4383 0.2796 0.204 Uiso 1 1 calc R . . 
H10B_6 H 0.3930 0.3925 0.3105 0.204 Uiso 1 1 calc R . . 
Cl10_6 Cl 0.3745(4) 0.4469(4) 0.3444(3) 0.193(4) Uani 1 1 d DU . . 
Cl11_6 Cl 0.7828(3) 0.0746(3) 0.0435(3) 0.151(3) Uani 1 1 d DU . . 
C11_6 C 0.7205(6) 0.1197(7) 0.0373(7) 0.108(7) Uani 1 1 d DU . . 
H11A_6 H 0.7191 0.1463 0.0135 0.130 Uiso 1 1 calc R . . 
H11B_6 H 0.6979 0.1078 0.0329 0.130 Uiso 1 1 calc R . . 
C12_6 C 0.7049(6) 0.1351(7) 0.0763(7) 0.110(7) Uani 1 1 d DU . . 
H12A_6 H 0.7269 0.1476 0.0806 0.132 Uiso 1 1 calc R . . 
H12B_6 H 0.7065 0.1086 0.1002 0.132 Uiso 1 1 calc R . . 
Cl12_6 Cl 0.6426(3) 0.1792(3) 0.0690(3) 0.145(3) Uani 1 1 d DU . . 
Cl13_6 Cl 0.6826(5) 0.5206(4) 0.1716(4) 0.117(5) Uani 0.50 1 d PDU . . 
C13_6 C 0.7298(14) 0.5365(16) 0.1412(9) 0.131(14) Uani 0.50 1 d PDU . . 
H13A_6 H 0.7209 0.5694 0.1375 0.157 Uiso 0.50 1 calc PR . . 
H13B_6 H 0.7611 0.5180 0.1558 0.157 Uiso 0.50 1 calc PR . . 
C14_6 C 0.7369(13) 0.5290(16) 0.0999(8) 0.132(14) Uani 0.50 1 d PDU . . 
H14A_6 H 0.7077 0.5512 0.0834 0.158 Uiso 0.50 1 calc PR . . 
H14B_6 H 0.7406 0.4975 0.1033 0.158 Uiso 0.50 1 calc PR . . 
Cl14_6 Cl 0.7914(7) 0.5365(7) 0.0738(7) 0.221(10) Uani 0.50 1 d PDU . . 
Cl15_6 Cl 0.8097(4) 0.5827(4) 0.2561(4) 0.162(5) Uani 0.80 1 d PDU . . 
C15_6 C 0.7983(14) 0.6231(8) 0.2053(7) 0.189(14) Uani 0.80 1 d PDU . . 
H15A_6 H 0.7686 0.6515 0.2057 0.226 Uiso 0.80 1 calc PR . . 
H15B_6 H 0.8263 0.6317 0.1960 0.226 Uiso 0.80 1 calc PR . . 
C16_6 C 0.7912(11) 0.6023(10) 0.1761(8) 0.195(14) Uani 0.80 1 d PDU . . 
H16A_6 H 0.7868 0.6244 0.1486 0.234 Uiso 0.80 1 calc PR . . 
H16B_6 H 0.7611 0.5969 0.1839 0.234 Uiso 0.80 1 calc PR . . 
Cl16_6 Cl 0.8425(5) 0.5486(5) 0.1755(5) 0.220(6) Uani 0.80 1 d PDU . . 
Cl17_6 Cl 0.3528(4) -0.0525(4) 0.9053(3) 0.205(5) Uani 1 1 d DU . . 
C17_6 C 0.3245(9) 0.0026(10) 0.9132(14) 0.238(15) Uani 1 1 d DU . . 
H17A_6 H 0.3354 0.0004 0.9391 0.286 Uiso 1 1 calc R . . 
H17B_6 H 0.3346 0.0246 0.8912 0.286 Uiso 1 1 calc R . . 
C18_6 C 0.2682(9) 0.0206(9) 0.9139(14) 0.230(15) Uani 1 1 d DU . . 
H18A_6 H 0.2576 -0.0012 0.9356 0.276 Uiso 1 1 calc R . . 
H18B_6 H 0.2567 0.0241 0.8878 0.276 Uiso 1 1 calc R . . 
Cl18_6 Cl 0.2431(4) 0.0774(4) 0.9235(3) 0.200(5) Uani 1 1 d DU . . 
Cl19_6 Cl 0.6064(4) 0.5078(3) 0.2658(4) 0.202(5) Uani 1 1 d U . . 
C19_6 C 0.5804(17) 0.5172(15) 0.3260(15) 0.220(14) Uani 1 1 d U . . 
H19A_6 H 0.6036 0.4950 0.3480 0.263 Uiso 1 1 calc R . . 
H19B_6 H 0.5688 0.5492 0.3265 0.263 Uiso 1 1 calc R . . 
C20_6 C 0.5428(18) 0.5051(15) 0.3231(15) 0.220(14) Uani 1 1 d U . . 
H20A_6 H 0.5551 0.4740 0.3201 0.264 Uiso 1 1 calc R . . 
H20B_6 H 0.5191 0.5283 0.3018 0.264 Uiso 1 1 calc R . . 
Cl20_6 Cl 0.5181(6) 0.5072(5) 0.3763(5) 0.293(8) Uani 1 1 d U . . 
Cl21_6 Cl 0.4582(4) 0.0769(4) 0.1842(5) 0.261(7) Uani 1 1 d DU . . 
C21_6 C 0.4408(15) 0.0482(13) 0.2335(7) 0.272(16) Uani 1 1 d DU . . 
H21A_6 H 0.4051 0.0571 0.2347 0.327 Uiso 1 1 calc R . . 
H21B_6 H 0.4579 0.0144 0.2388 0.327 Uiso 1 1 calc R . . 
C22_6 C 0.4544(12) 0.0619(14) 0.2661(7) 0.256(15) Uani 1 1 d DU . . 
H22A_6 H 0.4499 0.0945 0.2554 0.307 Uiso 1 1 calc R . . 
H22B_6 H 0.4892 0.0424 0.2733 0.307 Uiso 1 1 calc R . . 
Cl22_6 Cl 0.4158(9) 0.0546(6) 0.3106(7) 0.406(13) Uani 1 1 d DU . . 
Cl23_6 Cl -0.0301(6) 0.9562(6) 0.1757(5) 0.156(6) Uiso 0.50 1 d PDU . . 
C23_6 C 0.0249(11) 0.9264(9) 0.1472(10) 0.090(12) Uiso 0.50 1 d PDU . . 
H23A_6 H 0.0155 0.9308 0.1199 0.108 Uiso 0.50 1 calc PR . . 
H23B_6 H 0.0492 0.9393 0.1442 0.108 Uiso 0.50 1 calc PR . . 
C24_6 C 0.0469(9) 0.8745(8) 0.1712(12) 0.083(12) Uiso 0.50 1 d PDU . . 
H24A_6 H 0.0618 0.8698 0.1963 0.100 Uiso 0.50 1 calc PR . . 
H24B_6 H 0.0727 0.8569 0.1548 0.100 Uiso 0.50 1 calc PR . . 
Cl24_6 Cl -0.0017(9) 0.8542(8) 0.1839(7) 0.220(10) Uiso 0.50 1 d PDU . . 
Cl25_6 Cl 0.2673(7) 0.9927(6) 0.3446(6) 0.284(8) Uani 0.80 1 d PU . . 
C25_6 C 0.243(2) 1.043(2) 0.3390(19) 0.250(9) Uani 0.80 1 d PU . . 
H25A_6 H 0.2436 1.0490 0.3644 0.300 Uiso 0.80 1 calc PR . . 
H25B_6 H 0.2085 1.0554 0.3314 0.300 Uiso 0.80 1 calc PR . . 
C26_6 C 0.271(2) 1.0653(18) 0.3058(17) 0.224(8) Uani 0.80 1 d PU . . 
H26A_6 H 0.3045 1.0531 0.3154 0.269 Uiso 0.80 1 calc PR . . 
H26B_6 H 0.2553 1.0987 0.3028 0.269 Uiso 0.80 1 calc PR . . 
Cl26_6 Cl 0.2757(5) 1.0596(5) 0.2579(5) 0.215(6) Uani 0.80 1 d PU . . 
Cl27_6 Cl 0.5221(8) 0.5293(10) 0.9921(8) 0.137(9) Uiso 0.30 1 d PDU . . 
C27_6 C 0.5700(11) 0.5317(18) 0.9538(10) 0.025(11) Uiso 0.30 1 d PDU . . 
H27A_6 H 0.5806 0.5057 0.9425 0.030 Uiso 0.30 1 calc PR . . 
H27B_6 H 0.5569 0.5609 0.9315 0.030 Uiso 0.30 1 calc PR . . 
C28_6 C 0.6141(10) 0.5287(16) 0.9725(9) 0.010(10) Uiso 0.30 1 d PDU . . 
H28A_6 H 0.6298 0.4978 0.9921 0.013 Uiso 0.30 1 calc PR . . 
H28B_6 H 0.6025 0.5518 0.9873 0.013 Uiso 0.30 1 calc PR . . 
Cl28_6 Cl 0.6586(10) 0.5389(12) 0.9345(9) 0.175(12) Uiso 0.30 1 d PDU . . 
Cl29_6 Cl 0.8051(3) 0.4946(3) 0.3623(3) 0.157(3) Uani 1 1 d U . . 
C29_6 C 0.7923(15) 0.4459(14) 0.3874(12) 0.207(13) Uani 1 1 d U . . 
H29A_6 H 0.7568 0.4541 0.3867 0.248 Uiso 1 1 calc R . . 
H29B_6 H 0.8108 0.4210 0.3748 0.248 Uiso 1 1 calc R . . 
C30_6 C 0.8084(15) 0.4313(15) 0.4298(13) 0.214(13) Uani 1 1 d U . . 
H30A_6 H 0.8409 0.4312 0.4297 0.257 Uiso 1 1 calc R . . 
H30B_6 H 0.8109 0.3998 0.4442 0.257 Uiso 1 1 calc R . . 
Cl30_6 Cl 0.7613(10) 0.4738(9) 0.4564(5) 0.404(13) Uani 1 1 d U . . 
Cl31_6 Cl 1.0177(4) 0.8337(4) 0.4259(3) 0.168(4) Uani 1 1 d U . . 
C31_6 C 0.9762(15) 0.8754(14) 0.4473(14) 0.195(13) Uani 1 1 d U . . 
H31A_6 H 0.9690 0.8609 0.4758 0.234 Uiso 1 1 calc R . . 
H31B_6 H 0.9896 0.8974 0.4467 0.234 Uiso 1 1 calc R . . 
C32_6 C 0.9325(14) 0.8988(13) 0.4241(13) 0.194(12) Uani 1 1 d U . . 
H32A_6 H 0.9181 0.8771 0.4259 0.233 Uiso 1 1 calc R . . 
H32B_6 H 0.9399 0.9119 0.3953 0.233 Uiso 1 1 calc R . . 
Cl32_6 Cl 0.8874(5) 0.9476(3) 0.4465(3) 0.208(5) Uani 1 1 d U . . 
Cl33_6 Cl 0.1859(5) 1.0225(4) 0.1691(3) 0.251(6) Uani 1 1 d DU . . 
C33_6 C 0.1772(13) 1.0147(8) 0.2230(6) 0.206(12) Uani 1 1 d DU . . 
H33A_6 H 0.2019 1.0201 0.2331 0.247 Uiso 1 1 calc R . . 
H33B_6 H 0.1442 1.0367 0.2288 0.247 Uiso 1 1 calc R . . 
C34_6 C 0.1832(12) 0.9640(8) 0.2436(6) 0.193(12) Uani 1 1 d DU . . 
H34A_6 H 0.2161 0.9419 0.2378 0.232 Uiso 1 1 calc R . . 
H34B_6 H 0.1582 0.9586 0.2339 0.232 Uiso 1 1 calc R . . 
Cl34_6 Cl 0.1747(4) 0.9575(5) 0.2980(4) 0.247(6) Uani 1 1 d DU . . 
Cl35_6 Cl 0.1839(6) 0.6609(5) 0.4496(5) 0.249(8) Uani 0.80 1 d PDU . . 
C35_6 C 0.2002(12) 0.6753(9) 0.3963(8) 0.239(18) Uani 0.80 1 d PDU . . 
H35A_6 H 0.2261 0.6867 0.3917 0.287 Uiso 0.80 1 calc PR . . 
H35B_6 H 0.2131 0.6474 0.3873 0.287 Uiso 0.80 1 calc PR . . 
C36_6 C 0.1544(15) 0.7129(9) 0.3718(8) 0.244(18) Uani 0.80 1 d PDU . . 
H36A_6 H 0.1271 0.7033 0.3795 0.292 Uiso 0.80 1 calc PR . . 
H36B_6 H 0.1616 0.7166 0.3426 0.292 Uiso 0.80 1 calc PR . . 
Cl36_6 Cl 0.1364(6) 0.7678(7) 0.3810(5) 0.313(12) Uani 0.80 1 d PDU . . 
Cl37_6 Cl 0.3566(7) 0.2244(7) 0.4547(5) 0.171(7) Uani 0.50 1 d PDU . . 
C37_6 C 0.3204(15) 0.2470(19) 0.4101(10) 0.25(3) Uani 0.50 1 d PDU . . 
H37A_6 H 0.2971 0.2327 0.4148 0.297 Uiso 0.50 1 calc PR . . 
H37B_6 H 0.3013 0.2808 0.4045 0.297 Uiso 0.50 1 calc PR . . 
C38_6 C 0.354(3) 0.237(2) 0.3735(8) 0.26(3) Uani 0.50 1 d PDU . . 
H38A_6 H 0.3336 0.2416 0.3517 0.310 Uiso 0.50 1 calc PR . . 
H38B_6 H 0.3781 0.2047 0.3813 0.310 Uiso 0.50 1 calc PR . . 
Cl38_6 Cl 0.3848(16) 0.2746(17) 0.3549(11) 0.40(2) Uani 0.50 1 d PDU . . 
Cl39_6 Cl 0.2737(5) 0.3910(5) 0.2286(4) 0.114(5) Uani 0.50 1 d PDU . . 
C39_6 C 0.3094(13) 0.3289(9) 0.2471(16) 0.22(3) Uani 0.50 1 d PDU . . 
H39A_6 H 0.2879 0.3128 0.2510 0.262 Uiso 0.50 1 calc PR . . 
H39B_6 H 0.3354 0.3187 0.2271 0.262 Uiso 0.50 1 calc PR . . 
C40_6 C 0.3329(12) 0.3165(16) 0.2878(12) 0.22(3) Uani 0.50 1 d PDU . . 
H40A_6 H 0.3400 0.2839 0.3033 0.263 Uiso 0.50 1 calc PR . . 
H40B_6 H 0.3096 0.3363 0.3039 0.263 Uiso 0.50 1 calc PR . . 
Cl40_6 Cl 0.3891(8) 0.3247(8) 0.2790(9) 0.235(11) Uani 0.50 1 d PDU . . 
Cl43_6 Cl 1.0991(8) 0.6039(8) 0.0736(6) 0.188(9) Uani 0.50 1 d PDU . . 
C43_6 C 1.066(3) 0.6556(14) 0.0893(15) 0.47(5) Uani 0.50 1 d PDU . . 
H43A_6 H 1.0867 0.6732 0.0831 0.560 Uiso 0.50 1 calc PR . . 
H43B_6 H 1.0357 0.6755 0.0739 0.560 Uiso 0.50 1 calc PR . . 
C44_6 C 1.054(2) 0.643(3) 0.1353(19) 0.46(5) Uani 0.50 1 d PDU . . 
H44A_6 H 1.0609 0.6099 0.1461 0.554 Uiso 0.50 1 calc PR . . 
H44B_6 H 1.0189 0.6612 0.1400 0.554 Uiso 0.50 1 calc PR . . 
Cl44_6 Cl 1.0912(9) 0.6555(13) 0.1612(8) 0.34(2) Uani 0.50 1 d PDU . . 
Cl41_6 Cl 0.4002(4) 0.4273(4) 0.1756(4) 0.086(4) Uani 0.50 1 d PDU . . 
C41_6 C 0.3990(17) 0.3858(9) 0.1548(14) 0.19(2) Uani 0.50 1 d PDU . . 
H41A_6 H 0.3661 0.3858 0.1588 0.231 Uiso 0.50 1 calc PR . . 
H41B_6 H 0.4065 0.3941 0.1255 0.231 Uiso 0.50 1 calc PR . . 
C42_6 C 0.4377(15) 0.3374(9) 0.1766(19) 0.20(3) Uani 0.50 1 d PDU . . 
H42A_6 H 0.4355 0.3328 0.2060 0.239 Uiso 0.50 1 calc PR . . 
H42B_6 H 0.4709 0.3352 0.1670 0.239 Uiso 0.50 1 calc PR . . 
Cl42_6 Cl 0.4280(12) 0.2932(9) 0.1668(12) 0.36(2) Uani 0.50 1 d PDU . . 
O901_6 O 0.6377(7) 1.1222(6) 0.3003(6) 0.155(8) Uani 1 1 d . . . 
O902_6 O 0.7827(11) 0.3340(11) 0.4282(10) 0.33(2) Uani 1 1 d . . . 
O903_6 O 0.5164(13) 0.6133(12) 0.4268(7) 0.31(2) Uani 1 1 d . . . 
O904_6 O 1.0690(17) 0.0356(15) 0.1029(13) 0.41(3) Uani 1 1 d . . . 
O905_6 O 0.5333(10) 0.8994(14) 0.0565(8) 0.33(2) Uani 1 1 d . . . 
O906_6 O 1.0673(9) 0.1332(9) 0.0459(9) 0.218(11) Uani 1 1 d . . . 
O907_6 O 0.9505(15) 0.4552(14) 0.1100(8) 0.34(2) Uani 1 1 d . . . 
O908_6 O 0.7944(10) 0.6999(9) 0.1251(10) 0.266(15) Uani 1 1 d . . . 
O909_6 O 0.9733(11) 0.2361(10) -0.0467(9) 0.267(15) Uani 1 1 d . . . 
O910_6 O 0.6016(13) 0.9617(13) 0.4895(8) 0.36(3) Uani 1 1 d . . . 
O911_6 O 0.3650(8) 0.2096(15) 0.2710(8) 0.31(2) Uani 1 1 d . . . 
O912_6 O 0.6871(9) 0.4135(9) 0.3662(10) 0.249(13) Uani 1 1 d . . . 
O913_6 O 0.5851(11) 0.3759(8) 0.3540(9) 0.255(15) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
C1_1 N2_1 1.38(3) . ? 
C1_1 C802_5 1.44(3) . ? 
N2_1 C3_1 1.32(3) . ? 
C3_1 O4_1 1.29(3) . ? 
C3_1 C5_1 1.49(4) . ? 
C5_1 N6_1 1.26(3) . ? 
C5_1 C10_1 1.43(3) . ? 
N6_1 C7_1 1.29(3) . ? 
C7_1 C8_1 1.44(3) . ? 
C7_1 C16_1 1.50(3) . ? 
C8_1 C19_1 1.43(3) . ? 
C8_1 C9_1 1.45(3) . ? 
C9_1 C10_1 1.33(3) . ? 
C9_1 O11_1 1.35(3) . ? 
O11_1 C12_1 1.447(17) . ? 
C12_1 C13_1 1.523(18) . ? 
C13_1 C15_1 1.501(18) . ? 
C13_1 C14_1 1.522(18) . ? 
C16_1 C17_1 1.30(3) . ? 
C16_1 N20_1 1.36(3) . ? 
C17_1 C18_1 1.44(3) . ? 
C18_1 C19_1 1.31(3) . ? 
N20_1 C21_1 1.42(3) . ? 
C21_1 O22_1 1.21(3) . ? 
C21_1 C23_1 1.45(3) . ? 
C23_1 N24_1 1.38(3) . ? 
C23_1 C28_1 1.39(3) . ? 
N24_1 C25_1 1.42(3) . ? 
C25_1 C26_1 1.42(3) . ? 
C25_1 C34_1 1.48(3) . ? 
C26_1 C27_1 1.43(3) . ? 
C26_1 C37_1 1.44(3) . ? 
C27_1 C28_1 1.28(3) . ? 
C27_1 O29_1 1.45(3) . ? 
O29_1 C30_1 1.438(17) . ? 
C30_1 C31_1 1.529(18) . ? 
C31_1 C32_1 1.512(18) . ? 
C31_1 C33_1 1.530(18) . ? 
C34_1 N38_1 1.34(3) . ? 
C34_1 C35_1 1.36(3) . ? 
C35_1 C36_1 1.39(3) . ? 
C36_1 C37_1 1.36(3) . ? 
N38_1 C39_1 1.39(3) . ? 
C39_1 O40_1 1.21(3) . ? 
C39_1 C41_1 1.41(3) . ? 
C41_1 N42_1 1.24(3) . ? 
C41_1 C46_1 1.49(3) . ? 
N42_1 C43_1 1.34(3) . ? 
C43_1 C52_1 1.44(3) . ? 
C43_1 C44_1 1.46(4) . ? 
C44_1 C45_1 1.36(4) . ? 
C44_1 C55_1 1.56(4) . ? 
C45_1 C46_1 1.34(3) . ? 
C45_1 O47_1 1.36(3) . ? 
O47_1 C48_1 1.427(18) . ? 
C48_1 C49_1 1.535(19) . ? 
C49_1 C50_1 1.493(18) . ? 
C49_1 C51_1 1.517(19) . ? 
C52_1 N56_1 1.39(3) . ? 
C52_1 C53_1 1.48(3) . ? 
C53_1 C54_1 1.37(3) . ? 
C54_1 C55_1 1.33(3) . ? 
N56_1 C57_1 1.32(3) . ? 
C57_1 O58_1 1.23(3) . ? 
C57_1 C59_1 1.45(4) . ? 
C59_1 N60_1 1.36(3) . ? 
C59_1 C64_1 1.44(3) . ? 
N60_1 C61_1 1.33(3) . ? 
C61_1 C70_1 1.38(3) . ? 
C61_1 C62_1 1.53(4) . ? 
C62_1 C63_1 1.39(4) . ? 
C62_1 C73_1 1.49(4) . ? 
C63_1 C64_1 1.32(4) . ? 
C63_1 O65_1 1.41(3) . ? 
O65_1 C66_1 1.430(17) . ? 
C66_1 C67_1 1.558(19) . ? 
C67_1 C68_1 1.524(18) . ? 
C67_1 C69_1 1.539(19) . ? 
C70_1 C71_1 1.30(3) . ? 
C70_1 N74_1 1.49(3) . ? 
C71_1 C72_1 1.42(3) . ? 
C72_1 C73_1 1.24(3) . ? 
N74_1 C75_1 1.39(3) . ? 
C75_1 O76_1 1.22(2) . ? 
C75_1 C77_1 1.51(3) . ? 
C77_1 N78_1 1.31(2) . ? 
C77_1 C82_1 1.40(3) . ? 
N78_1 C79_1 1.37(3) . ? 
C79_1 C80_1 1.42(3) . ? 
C79_1 C88_1 1.42(3) . ? 
C80_1 C81_1 1.38(3) . ? 
C80_1 C91_1 1.44(3) . ? 
C81_1 O83_1 1.33(3) . ? 
C81_1 C82_1 1.45(3) . ? 
O83_1 C84_1 1.443(16) . ? 
C84_1 C85_1 1.504(17) . ? 
C85_1 C86_1 1.505(17) . ? 
C85_1 C87_1 1.509(17) . ? 
C88_1 C89_1 1.36(3) . ? 
C88_1 N92_1 1.40(3) . ? 
C89_1 C90_1 1.43(3) . ? 
C90_1 C91_1 1.33(3) . ? 
N92_1 C93_1 1.37(3) . ? 
C93_1 O94_1 1.16(3) . ? 
C93_1 C95_1 1.48(3) . ? 
C95_1 N96_1 1.32(3) . ? 
C95_1 C100_1 1.41(3) . ? 
N96_1 C97_1 1.40(3) . ? 
C97_1 C106_1 1.35(3) . ? 
C97_1 C98_1 1.49(3) . ? 
C98_1 C109_1 1.31(3) . ? 
C98_1 C99_1 1.37(3) . ? 
C99_1 C100_1 1.26(3) . ? 
C99_1 O101_1 1.48(3) . ? 
O101_1 C102_1 1.450(18) . ? 
C102_1 C103_1 1.530(19) . ? 
C103_1 C104_1 1.510(19) . ? 
C103_1 C105_1 1.531(19) . ? 
C106_1 C107_1 1.35(3) . ? 
C106_1 N110_1 1.39(3) . ? 
C107_1 C108_1 1.43(3) . ? 
C108_1 C109_1 1.36(3) . ? 
N110_1 C111_1 1.40(3) . ? 
C111_1 O112_1 1.23(3) . ? 
C111_1 C113_1 1.49(3) . ? 
C113_1 N114_1 1.32(3) . ? 
C113_1 C118_1 1.39(3) . ? 
N114_1 C115_1 1.40(3) . ? 
C115_1 C116_1 1.44(3) . ? 
C115_1 C124_1 1.46(3) . ? 
C116_1 C127_1 1.34(3) . ? 
C116_1 C117_1 1.44(3) . ? 
C117_1 C118_1 1.32(3) . ? 
C117_1 O119_1 1.36(3) . ? 
O119_1 C120_1 1.438(16) . ? 
C120_1 C121_1 1.520(17) . ? 
C121_1 C123_1 1.500(17) . ? 
C121_1 C122_1 1.514(17) . ? 
C124_1 C125_1 1.35(3) . ? 
C124_1 N128_1 1.40(3) . ? 
C125_1 C126_1 1.46(3) . ? 
C126_1 C127_1 1.33(3) . ? 
N128_1 C129_1 1.36(3) . ? 
C129_1 O130_1 1.20(3) . ? 
C129_1 C131_1 1.56(3) . ? 
C131_1 N132_1 1.34(3) . ? 
C131_1 C136_1 1.38(3) . ? 
N132_1 C133_1 1.38(3) . ? 
C133_1 C142_1 1.38(3) . ? 
C133_1 C134_1 1.40(3) . ? 
C134_1 C145_1 1.41(3) . ? 
C134_1 C135_1 1.43(3) . ? 
C135_1 O137_1 1.33(3) . ? 
C135_1 C136_1 1.38(3) . ? 
O137_1 C138_1 1.425(16) . ? 
C138_1 C139_1 1.536(17) . ? 
C139_1 C141_1 1.501(17) . ? 
C139_1 C140_1 1.521(17) . ? 
C142_1 C143_1 1.43(3) . ? 
C142_1 N146_1 1.47(3) . ? 
C143_1 C144_1 1.39(3) . ? 
C144_1 C145_1 1.45(3) . ? 
N146_1 O147_1 1.19(2) . ? 
N146_1 O148_1 1.21(2) . ? 
C201_2 C806_5 1.43(3) . ? 
C201_2 N202_2 1.45(3) . ? 
N202_2 C203_2 1.27(3) . ? 
C203_2 O204_2 1.29(3) . ? 
C203_2 C205_2 1.50(3) . ? 
C205_2 N206_2 1.29(3) . ? 
C205_2 C210_2 1.44(3) . ? 
N206_2 C207_2 1.40(3) . ? 
C207_2 C208_2 1.38(3) . ? 
C207_2 C216_2 1.42(3) . ? 
C208_2 C219_2 1.41(3) . ? 
C208_2 C209_2 1.50(3) . ? 
C209_2 C210_2 1.31(3) . ? 
C209_2 O211_2 1.40(3) . ? 
O211_2 C212_2 1.410(18) . ? 
C212_2 C213_2 1.552(18) . ? 
C213_2 C215_2 1.510(19) . ? 
C213_2 C214_2 1.517(18) . ? 
C216_2 C217_2 1.32(3) . ? 
C216_2 N220_2 1.39(3) . ? 
C217_2 C218_2 1.40(3) . ? 
C218_2 C219_2 1.29(3) . ? 
N220_2 C221_2 1.34(3) . ? 
C221_2 O222_2 1.24(3) . ? 
C221_2 C223_2 1.54(3) . ? 
C223_2 N224_2 1.32(3) . ? 
C223_2 C228_2 1.37(3) . ? 
N224_2 C225_2 1.35(2) . ? 
C225_2 C234_2 1.42(3) . ? 
C225_2 C226_2 1.43(3) . ? 
C226_2 C227_2 1.39(3) . ? 
C226_2 C237_2 1.43(3) . ? 
C227_2 C228_2 1.32(3) . ? 
C227_2 O229_2 1.38(3) . ? 
O229_2 C230_2 1.433(17) . ? 
C230_2 C231_2 1.522(18) . ? 
C231_2 C233_2 1.501(18) . ? 
C231_2 C232_2 1.513(18) . ? 
C234_2 N238_2 1.37(3) . ? 
C234_2 C235_2 1.43(3) . ? 
C235_2 C236_2 1.40(3) . ? 
C236_2 C237_2 1.36(3) . ? 
N238_2 C239_2 1.37(3) . ? 
C239_2 O240_2 1.24(2) . ? 
C239_2 C241_2 1.45(3) . ? 
C241_2 N242_2 1.32(3) . ? 
C241_2 C246_2 1.40(3) . ? 
N242_2 C243_2 1.39(3) . ? 
C243_2 C244_2 1.32(3) . ? 
C243_2 C252_2 1.40(3) . ? 
C244_2 C245_2 1.41(3) . ? 
C244_2 C255_2 1.43(3) . ? 
C245_2 C246_2 1.35(3) . ? 
C245_2 O247_2 1.38(3) . ? 
O247_2 C248_2 1.394(17) . ? 
C248_2 C249_2 1.519(18) . ? 
C249_2 C251_2 1.505(18) . ? 
C249_2 C250_2 1.507(18) . ? 
C252_2 N256_2 1.30(3) . ? 
C252_2 C253_2 1.45(3) . ? 
C253_2 C254_2 1.40(3) . ? 
C254_2 C255_2 1.34(3) . ? 
N256_2 C257_2 1.33(3) . ? 
C257_2 O258_2 1.20(2) . ? 
C257_2 C259_2 1.51(3) . ? 
C259_2 N260_2 1.38(2) . ? 
C259_2 C264_2 1.45(3) . ? 
N260_2 C261_2 1.33(2) . ? 
C261_2 C270_2 1.43(3) . ? 
C261_2 C262_2 1.51(3) . ? 
C262_2 C273_2 1.38(3) . ? 
C262_2 C263_2 1.42(3) . ? 
C263_2 C264_2 1.30(3) . ? 
C263_2 O265_2 1.35(3) . ? 
O265_2 C266_2 1.442(16) . ? 
C266_2 C267_2 1.528(17) . ? 
C267_2 C269_2 1.506(17) . ? 
C267_2 C268_2 1.506(17) . ? 
C270_2 C271_2 1.34(3) . ? 
C270_2 N274_2 1.40(3) . ? 
C271_2 C272_2 1.40(3) . ? 
C272_2 C273_2 1.33(3) . ? 
N274_2 C275_2 1.30(2) . ? 
C275_2 O276_2 1.28(2) . ? 
C275_2 C277_2 1.50(3) . ? 
C277_2 N278_2 1.31(2) . ? 
C277_2 C282_2 1.44(3) . ? 
N278_2 C279_2 1.40(3) . ? 
C279_2 C280_2 1.36(3) . ? 
C279_2 C288_2 1.38(3) . ? 
C280_2 C281_2 1.39(3) . ? 
C280_2 C291_2 1.43(3) . ? 
C281_2 O283_2 1.35(2) . ? 
C281_2 C282_2 1.40(3) . ? 
O283_2 C284_2 1.449(16) . ? 
C284_2 C285_2 1.529(17) . ? 
C285_2 C286_2 1.485(16) . ? 
C285_2 C287_2 1.522(16) . ? 
C288_2 C289_2 1.38(3) . ? 
C288_2 N292_2 1.44(3) . ? 
C289_2 C290_2 1.35(3) . ? 
C290_2 C291_2 1.33(3) . ? 
N292_2 C293_2 1.41(3) . ? 
C293_2 O294_2 1.25(3) . ? 
C293_2 C295_2 1.49(3) . ? 
C295_2 N296_2 1.24(3) . ? 
C295_2 C300_2 1.37(3) . ? 
N296_2 C297_2 1.38(3) . ? 
C297_2 C306_2 1.40(3) . ? 
C297_2 C298_2 1.43(3) . ? 
C298_2 C299_2 1.39(3) . ? 
C298_2 C309_2 1.40(3) . ? 
C299_2 C300_2 1.33(3) . ? 
C299_2 O301_2 1.37(3) . ? 
O301_2 C302_2 1.426(17) . ? 
C302_2 C303_2 1.540(18) . ? 
C303_2 C304_2 1.485(18) . ? 
C303_2 C305_2 1.537(18) . ? 
C306_2 C307_2 1.32(3) . ? 
C306_2 N310_2 1.39(3) . ? 
C307_2 C308_2 1.38(3) . ? 
C308_2 C309_2 1.36(3) . ? 
N310_2 C311_2 1.32(3) . ? 
C311_2 O312_2 1.18(2) . ? 
C311_2 C313_2 1.53(3) . ? 
C313_2 N314_2 1.35(3) . ? 
C313_2 C318_2 1.38(3) . ? 
N314_2 C315_2 1.36(3) . ? 
C315_2 C316_2 1.37(3) . ? 
C315_2 C324_2 1.40(3) . ? 
C316_2 C327_2 1.38(3) . ? 
C316_2 C317_2 1.42(3) . ? 
C317_2 C318_2 1.34(3) . ? 
C317_2 O319_2 1.42(3) . ? 
O319_2 C320_2 1.422(17) . ? 
C320_2 C321_2 1.549(17) . ? 
C321_2 C322_2 1.511(18) . ? 
C321_2 C323_2 1.545(19) . ? 
C324_2 N328_2 1.39(3) . ? 
C324_2 C325_2 1.39(3) . ? 
C325_2 C326_2 1.42(3) . ? 
C326_2 C327_2 1.42(3) . ? 
N328_2 C329_2 1.33(3) . ? 
C329_2 O330_2 1.28(3) . ? 
C329_2 C331_2 1.49(3) . ? 
C331_2 N332_2 1.32(3) . ? 
C331_2 C336_2 1.39(3) . ? 
N332_2 C333_2 1.34(3) . ? 
C333_2 C342_2 1.39(3) . ? 
C333_2 C334_2 1.49(3) . ? 
C334_2 C335_2 1.37(3) . ? 
C334_2 C345_2 1.47(3) . ? 
C335_2 C336_2 1.33(3) . ? 
C335_2 O337_2 1.41(3) . ? 
O337_2 C338_2 1.441(17) . ? 
C338_2 C339_2 1.527(18) . ? 
C339_2 C341_2 1.470(18) . ? 
C339_2 C340_2 1.510(18) . ? 
C342_2 C343_2 1.36(3) . ? 
C342_2 N346_2 1.41(3) . ? 
C343_2 C344_2 1.53(3) . ? 
C344_2 C345_2 1.34(3) . ? 
N346_2 O348_2 1.18(2) . ? 
N346_2 O347_2 1.25(2) . ? 
C401_3 N402_3 1.36(2) . ? 
C401_3 C815_5 1.49(3) . ? 
N402_3 C403_3 1.28(3) . ? 
C403_3 O404_3 1.31(3) . ? 
C403_3 C405_3 1.41(3) . ? 
C405_3 N406_3 1.33(3) . ? 
C405_3 C410_3 1.35(3) . ? 
N406_3 C407_3 1.43(3) . ? 
C407_3 C416_3 1.41(3) . ? 
C407_3 C408_3 1.41(3) . ? 
C408_3 C419_3 1.41(3) . ? 
C408_3 C409_3 1.45(3) . ? 
C409_3 C410_3 1.34(3) . ? 
C409_3 O411_3 1.37(3) . ? 
O411_3 C412_3 1.402(18) . ? 
C412_3 C413_3 1.558(18) . ? 
C413_3 C414_3 1.474(18) . ? 
C413_3 C415_3 1.518(18) . ? 
C416_3 C417_3 1.42(3) . ? 
C416_3 N420_3 1.43(3) . ? 
C417_3 C418_3 1.39(3) . ? 
C418_3 C419_3 1.29(3) . ? 
N420_3 C421_3 1.37(3) . ? 
C421_3 O422_3 1.24(3) . ? 
C421_3 C423_3 1.44(3) . ? 
C423_3 N424_3 1.29(3) . ? 
C423_3 C428_3 1.49(3) . ? 
N424_3 C425_3 1.40(3) . ? 
C425_3 C434_3 1.35(3) . ? 
C425_3 C426_3 1.44(3) . ? 
C426_3 C427_3 1.34(3) . ? 
C426_3 C437_3 1.37(3) . ? 
C427_3 C428_3 1.36(3) . ? 
C427_3 O429_3 1.39(3) . ? 
O429_3 C430_3 1.410(17) . ? 
C430_3 C431_3 1.558(18) . ? 
C431_3 C432_3 1.497(18) . ? 
C431_3 C433_3 1.520(18) . ? 
C434_3 C435_3 1.41(3) . ? 
C434_3 N438_3 1.43(3) . ? 
C435_3 C436_3 1.44(3) . ? 
C436_3 C437_3 1.30(3) . ? 
N438_3 C439_3 1.29(3) . ? 
C439_3 O440_3 1.25(3) . ? 
C439_3 C441_3 1.49(3) . ? 
C441_3 N442_3 1.32(3) . ? 
C441_3 C446_3 1.40(3) . ? 
N442_3 C443_3 1.44(3) . ? 
C443_3 C452_3 1.41(3) . ? 
C443_3 C444_3 1.41(3) . ? 
C444_3 C455_3 1.39(3) . ? 
C444_3 C445_3 1.44(3) . ? 
C445_3 C446_3 1.33(3) . ? 
C445_3 O447_3 1.34(3) . ? 
O447_3 C448_3 1.417(18) . ? 
C448_3 C449_3 1.533(19) . ? 
C449_3 C450_3 1.507(19) . ? 
C449_3 C451_3 1.537(18) . ? 
C452_3 N456_3 1.37(3) . ? 
C452_3 C453_3 1.40(3) . ? 
C453_3 C454_3 1.44(3) . ? 
C454_3 C455_3 1.34(3) . ? 
N456_3 C457_3 1.32(3) . ? 
C457_3 O458_3 1.26(3) . ? 
C457_3 C459_3 1.48(3) . ? 
C459_3 N460_3 1.34(3) . ? 
C459_3 C464_3 1.39(3) . ? 
N460_3 C461_3 1.37(3) . ? 
C461_3 C470_3 1.39(3) . ? 
C461_3 C462_3 1.46(3) . ? 
C462_3 C473_3 1.35(3) . ? 
C462_3 C463_3 1.38(3) . ? 
C463_3 C464_3 1.35(3) . ? 
C463_3 O465_3 1.41(3) . ? 
O465_3 C466_3 1.428(17) . ? 
C466_3 C467_3 1.520(19) . ? 
C467_3 C468_3 1.532(19) . ? 
C467_3 C469_3 1.547(18) . ? 
C470_3 N474_3 1.36(3) . ? 
C470_3 C471_3 1.40(3) . ? 
C471_3 C472_3 1.49(3) . ? 
C472_3 C473_3 1.25(3) . ? 
N474_3 C475_3 1.32(3) . ? 
C475_3 O476_3 1.22(2) . ? 
C475_3 C477_3 1.53(3) . ? 
C477_3 N478_3 1.31(2) . ? 
C477_3 C482_3 1.39(3) . ? 
N478_3 C479_3 1.37(3) . ? 
C479_3 C480_3 1.40(3) . ? 
C479_3 C488_3 1.41(3) . ? 
C480_3 C491_3 1.41(3) . ? 
C480_3 C481_3 1.42(3) . ? 
C481_3 C482_3 1.29(3) . ? 
C481_3 O483_3 1.34(2) . ? 
O483_3 C484_3 1.440(15) . ? 
C484_3 C485_3 1.510(17) . ? 
C485_3 C486_3 1.476(16) . ? 
C485_3 C487_3 1.495(16) . ? 
C488_3 C489_3 1.33(3) . ? 
C488_3 N492_3 1.38(3) . ? 
C489_3 C490_3 1.37(3) . ? 
C490_3 C491_3 1.31(3) . ? 
N492_3 C493_3 1.35(3) . ? 
C493_3 O494_3 1.26(3) . ? 
C493_3 C495_3 1.50(3) . ? 
C495_3 N496_3 1.32(2) . ? 
C495_3 C500_3 1.44(3) . ? 
N496_3 C497_3 1.32(2) . ? 
C497_3 C506_3 1.42(3) . ? 
C497_3 C498_3 1.48(3) . ? 
C498_3 C509_3 1.32(3) . ? 
C498_3 C499_3 1.42(3) . ? 
C499_3 O501_3 1.35(2) . ? 
C499_3 C500_3 1.42(3) . ? 
O501_3 C502_3 1.435(16) . ? 
C502_3 C503_3 1.514(17) . ? 
C503_3 C504_3 1.503(17) . ? 
C503_3 C505_3 1.527(17) . ? 
C506_3 N510_3 1.37(3) . ? 
C506_3 C507_3 1.37(3) . ? 
C507_3 C508_3 1.42(3) . ? 
C508_3 C509_3 1.39(3) . ? 
N510_3 C511_3 1.39(3) . ? 
C511_3 O512_3 1.21(2) . ? 
C511_3 C513_3 1.53(3) . ? 
C513_3 N514_3 1.28(2) . ? 
C513_3 C518_3 1.40(3) . ? 
N514_3 C515_3 1.34(2) . ? 
C515_3 C516_3 1.44(3) . ? 
C515_3 C524_3 1.44(3) . ? 
C516_3 C517_3 1.37(3) . ? 
C516_3 C527_3 1.41(3) . ? 
C517_3 O519_3 1.34(2) . ? 
C517_3 C518_3 1.40(3) . ? 
O519_3 C520_3 1.428(15) . ? 
C520_3 C521_3 1.507(16) . ? 
C521_3 C522_3 1.504(16) . ? 
C521_3 C523_3 1.522(16) . ? 
C524_3 C525_3 1.33(3) . ? 
C524_3 N528_3 1.35(2) . ? 
C525_3 C526_3 1.36(3) . ? 
C526_3 C527_3 1.40(3) . ? 
N528_3 C529_3 1.32(3) . ? 
C529_3 O530_3 1.27(3) . ? 
C529_3 C531_3 1.57(3) . ? 
C531_3 N532_3 1.27(3) . ? 
C531_3 C536_3 1.42(3) . ? 
N532_3 C533_3 1.33(3) . ? 
C533_3 C542_3 1.42(3) . ? 
C533_3 C534_3 1.46(3) . ? 
C534_3 C545_3 1.40(3) . ? 
C534_3 C535_3 1.40(3) . ? 
C535_3 C536_3 1.33(3) . ? 
C535_3 O537_3 1.34(3) . ? 
O537_3 C538_3 1.441(16) . ? 
C538_3 C539_3 1.522(17) . ? 
C539_3 C541_3 1.503(17) . ? 
C539_3 C540_3 1.514(17) . ? 
C542_3 C543_3 1.37(3) . ? 
C542_3 N546_3 1.43(3) . ? 
C543_3 C544_3 1.44(3) . ? 
C544_3 C545_3 1.34(3) . ? 
N546_3 O548_3 1.16(2) . ? 
N546_3 O547_3 1.26(3) . ? 
C601_4 C813_5 1.42(3) . ? 
C601_4 N602_4 1.44(3) . ? 
N602_4 C603_4 1.25(3) . ? 
C603_4 O604_4 1.29(3) . ? 
C603_4 C605_4 1.53(3) . ? 
C605_4 N606_4 1.35(3) . ? 
C605_4 C610_4 1.45(3) . ? 
N606_4 C607_4 1.37(3) . ? 
C607_4 C608_4 1.40(3) . ? 
C607_4 C616_4 1.46(3) . ? 
C608_4 C619_4 1.37(3) . ? 
C608_4 C609_4 1.41(3) . ? 
C609_4 C610_4 1.30(3) . ? 
C609_4 O611_4 1.38(3) . ? 
O611_4 C612_4 1.437(17) . ? 
C612_4 C613_4 1.508(19) . ? 
C613_4 C614_4 1.489(19) . ? 
C613_4 C615_4 1.507(18) . ? 
C616_4 C617_4 1.36(3) . ? 
C616_4 N620_4 1.41(3) . ? 
C617_4 C618_4 1.37(3) . ? 
C618_4 C619_4 1.32(3) . ? 
N620_4 C621_4 1.34(3) . ? 
C621_4 O622_4 1.22(3) . ? 
C621_4 C623_4 1.51(3) . ? 
C623_4 N624_4 1.35(3) . ? 
C623_4 C628_4 1.40(3) . ? 
N624_4 C625_4 1.38(3) . ? 
C625_4 C634_4 1.41(3) . ? 
C625_4 C626_4 1.42(3) . ? 
C626_4 C637_4 1.40(3) . ? 
C626_4 C627_4 1.40(3) . ? 
C627_4 O629_4 1.39(3) . ? 
C627_4 C628_4 1.41(3) . ? 
O629_4 C630_4 1.426(17) . ? 
C630_4 C631_4 1.511(18) . ? 
C631_4 C633_4 1.511(17) . ? 
C631_4 C632_4 1.514(18) . ? 
C634_4 N638_4 1.38(3) . ? 
C634_4 C635_4 1.43(3) . ? 
C635_4 C636_4 1.31(3) . ? 
C636_4 C637_4 1.36(3) . ? 
N638_4 C639_4 1.35(3) . ? 
C639_4 O640_4 1.20(2) . ? 
C639_4 C641_4 1.57(3) . ? 
C641_4 N642_4 1.29(3) . ? 
C641_4 C646_4 1.35(3) . ? 
N642_4 C643_4 1.33(3) . ? 
C643_4 C644_4 1.37(3) . ? 
C643_4 C652_4 1.40(3) . ? 
C644_4 C655_4 1.40(3) . ? 
C644_4 C645_4 1.41(3) . ? 
C645_4 O647_4 1.37(3) . ? 
C645_4 C646_4 1.40(3) . ? 
C652_4 N656_4 1.36(3) . ? 
C652_4 C653_4 1.42(3) . ? 
O647_4 C648_4 1.430(17) . ? 
C648_4 C649_4 1.544(18) . ? 
C649_4 C650_4 1.515(18) . ? 
C649_4 C651_4 1.533(18) . ? 
C653_4 C654_4 1.38(3) . ? 
C654_4 C655_4 1.31(3) . ? 
N656_4 C657_4 1.35(3) . ? 
C657_4 O658_4 1.21(2) . ? 
C657_4 C659_4 1.60(3) . ? 
C659_4 N660_4 1.34(2) . ? 
C659_4 C664_4 1.39(3) . ? 
N660_4 C661_4 1.37(2) . ? 
C661_4 C670_4 1.43(3) . ? 
C661_4 C662_4 1.44(3) . ? 
C662_4 C673_4 1.36(3) . ? 
C662_4 C663_4 1.42(3) . ? 
C663_4 O665_4 1.33(2) . ? 
C663_4 C664_4 1.40(3) . ? 
O665_4 C666_4 1.421(16) . ? 
C666_4 C667_4 1.524(17) . ? 
C667_4 C669_4 1.500(17) . ? 
C667_4 C668_4 1.515(17) . ? 
C670_4 C671_4 1.36(3) . ? 
C670_4 N674_4 1.40(2) . ? 
C671_4 C672_4 1.36(3) . ? 
C672_4 C673_4 1.38(3) . ? 
N674_4 C675_4 1.40(3) . ? 
C675_4 O676_4 1.17(2) . ? 
C675_4 C677_4 1.52(3) . ? 
C677_4 N678_4 1.30(2) . ? 
C677_4 C682_4 1.42(3) . ? 
N678_4 C679_4 1.39(2) . ? 
C679_4 C680_4 1.34(3) . ? 
C679_4 C688_4 1.43(3) . ? 
C680_4 C691_4 1.31(3) . ? 
C680_4 C681_4 1.44(3) . ? 
C681_4 O683_4 1.37(2) . ? 
C681_4 C682_4 1.40(3) . ? 
O683_4 C684_4 1.438(15) . ? 
C684_4 C685_4 1.531(17) . ? 
C685_4 C686_4 1.516(16) . ? 
C685_4 C687_4 1.520(17) . ? 
C688_4 N692_4 1.35(2) . ? 
C688_4 C689_4 1.38(3) . ? 
C689_4 C690_4 1.37(3) . ? 
C690_4 C691_4 1.35(3) . ? 
N692_4 C693_4 1.36(3) . ? 
C693_4 O694_4 1.23(2) . ? 
C693_4 C695_4 1.50(3) . ? 
C695_4 N696_4 1.31(2) . ? 
C695_4 C700_4 1.35(3) . ? 
N696_4 C697_4 1.36(2) . ? 
C697_4 C698_4 1.38(3) . ? 
C697_4 C706_4 1.45(3) . ? 
C698_4 C709_4 1.42(3) . ? 
C698_4 C699_4 1.44(3) . ? 
C699_4 C700_4 1.33(3) . ? 
C699_4 O701_4 1.38(3) . ? 
O701_4 C702_4 1.429(16) . ? 
C702_4 C703_4 1.571(17) . ? 
C703_4 C705_4 1.500(17) . ? 
C703_4 C704_4 1.506(18) . ? 
C706_4 C707_4 1.34(3) . ? 
C706_4 N710_4 1.42(2) . ? 
C707_4 C708_4 1.39(3) . ? 
C708_4 C709_4 1.36(3) . ? 
N710_4 C711_4 1.37(3) . ? 
C711_4 O712_4 1.23(2) . ? 
C711_4 C713_4 1.47(3) . ? 
C713_4 N714_4 1.29(2) . ? 
C713_4 C718_4 1.36(3) . ? 
N714_4 C715_4 1.37(2) . ? 
C715_4 C716_4 1.41(3) . ? 
C715_4 C724_4 1.44(3) . ? 
C716_4 C717_4 1.39(3) . ? 
C716_4 C727_4 1.46(3) . ? 
C717_4 C718_4 1.32(3) . ? 
C717_4 O719_4 1.35(2) . ? 
O719_4 C720_4 1.424(15) . ? 
C720_4 C721_4 1.522(16) . ? 
C721_4 C723_4 1.506(16) . ? 
C721_4 C722_4 1.517(16) . ? 
C724_4 N728_4 1.37(3) . ? 
C724_4 C725_4 1.39(3) . ? 
C725_4 C726_4 1.43(3) . ? 
C726_4 C727_4 1.38(3) . ? 
N728_4 C729_4 1.37(3) . ? 
C729_4 O730_4 1.27(3) . ? 
C729_4 C731_4 1.50(3) . ? 
C731_4 N732_4 1.31(3) . ? 
C731_4 C736_4 1.39(3) . ? 
N732_4 C733_4 1.38(3) . ? 
C733_4 C734_4 1.31(3) . ? 
C733_4 C742_4 1.45(4) . ? 
C734_4 C735_4 1.45(4) . ? 
C734_4 C745_4 1.45(4) . ? 
C735_4 C736_4 1.32(3) . ? 
C735_4 O737_4 1.38(3) . ? 
O737_4 C738_4 1.419(17) . ? 
C738_4 C739_4 1.531(17) . ? 
C739_4 C740_4 1.510(17) . ? 
C739_4 C741_4 1.523(17) . ? 
C742_4 C743_4 1.34(4) . ? 
C742_4 N746_4 1.456(16) . ? 
C743_4 C744_4 1.39(4) . ? 
C744_4 C745_4 1.37(4) . ? 
N746_4 O747_4 1.170(16) . ? 
N746_4 O748_4 1.248(16) . ? 
N801_5 C806_5 1.32(3) . ? 
N801_5 C802_5 1.37(3) . ? 
C802_5 C803_5 1.36(3) . ? 
C803_5 C804_5 1.32(3) . ? 
C804_5 C805_5 1.45(3) . ? 
C804_5 O807_5 1.49(3) . ? 
C805_5 C806_5 1.44(3) . ? 
O807_5 C808_5 1.33(3) . ? 
C808_5 C809_5 1.66(3) . ? 
C809_5 O810_5 1.34(3) . ? 
O810_5 C811_5 1.49(3) . ? 
C811_5 C816_5 1.34(3) . ? 
C811_5 C812_5 1.44(3) . ? 
C812_5 C813_5 1.53(3) . ? 
C813_5 N814_5 1.31(3) . ? 
N814_5 C815_5 1.38(3) . ? 
C815_5 C816_5 1.37(3) . ? 
Cl1_6 C1_6 1.83(2) . ? 
C1_6 C2_6 1.52(2) . ? 
C2_6 Cl2_6 1.80(2) . ? 
Cl1'_6 C1'_6 1.80(2) . ? 
C1'_6 C2'_6 1.56(2) . ? 
C2'_6 Cl2'_6 1.797(19) . ? 
Cl3_6 C3_6 1.81(2) . ? 
C3_6 C4_6 1.50(2) . ? 
C4_6 Cl4_6 1.85(2) . ? 
Cl5_6 C5_6 1.798(18) . ? 
C5_6 C6_6 1.505(18) . ? 
C6_6 Cl6_6 1.790(19) . ? 
Cl7_6 C7_6 1.774(16) . ? 
C7_6 C8_6 1.504(18) . ? 
C8_6 Cl8_6 1.814(17) . ? 
Cl9_6 C9_6 1.766(17) . ? 
C9_6 C10_6 1.498(17) . ? 
C10_6 Cl10_6 1.790(18) . ? 
Cl11_6 C11_6 1.787(14) . ? 
C11_6 C12_6 1.532(16) . ? 
C12_6 Cl12_6 1.775(15) . ? 
Cl13_6 C13_6 1.775(18) . ? 
C13_6 C14_6 1.494(19) . ? 
C14_6 Cl14_6 1.798(18) . ? 
Cl15_6 C15_6 1.784(19) . ? 
C15_6 C16_6 1.486(18) . ? 
C16_6 Cl16_6 1.766(19) . ? 
Cl17_6 C17_6 1.742(17) . ? 
C17_6 C18_6 1.511(19) . ? 
C18_6 Cl18_6 1.824(17) . ? 
Cl19_6 C19_6 2.17(5) . ? 
C19_6 C20_6 1.37(5) . ? 
C20_6 Cl20_6 1.87(5) . ? 
Cl21_6 C21_6 1.766(18) . ? 
C21_6 C22_6 1.515(19) . ? 
C22_6 Cl22_6 1.774(18) . ? 
Cl23_6 C23_6 1.825(19) . ? 
C23_6 C24_6 1.514(18) . ? 
C24_6 Cl24_6 1.789(19) . ? 
Cl25_6 C25_6 1.45(5) . ? 
C25_6 C26_6 1.49(6) . ? 
C26_6 Cl26_6 1.70(5) . ? 
Cl27_6 C27_6 1.787(18) . ? 
C27_6 C28_6 1.510(19) . ? 
C28_6 Cl28_6 1.765(18) . ? 
Cl29_6 C29_6 1.73(4) . ? 
C29_6 C30_6 1.47(5) . ? 
C30_6 Cl30_6 1.87(5) . ? 
Cl31_6 C31_6 1.70(4) . ? 
C31_6 C32_6 1.40(4) . ? 
C32_6 Cl32_6 1.90(4) . ? 
Cl33_6 C33_6 1.778(17) . ? 
C33_6 C34_6 1.530(18) . ? 
C34_6 Cl34_6 1.802(17) . ? 
Cl35_6 C35_6 1.775(19) . ? 
C35_6 C36_6 1.515(18) . ? 
C36_6 Cl36_6 1.78(2) . ? 
Cl37_6 C37_6 1.77(2) . ? 
C37_6 C38_6 1.50(2) . ? 
C38_6 Cl38_6 1.76(2) . ? 
Cl39_6 C39_6 1.79(2) . ? 
C39_6 C40_6 1.52(2) . ? 
C40_6 Cl40_6 1.78(2) . ? 
Cl43_6 C43_6 1.78(2) . ? 
C43_6 C44_6 1.53(2) . ? 
C44_6 Cl44_6 1.78(2) . ? 
Cl41_6 C41_6 1.772(19) . ? 
C41_6 C42_6 1.52(2) . ? 
C42_6 Cl42_6 1.761(19) . ? 
 
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 
N2_1 C1_1 C802_5 112(3) . . ? 
C3_1 N2_1 C1_1 127(3) . . ? 
O4_1 C3_1 N2_1 122(3) . . ? 
O4_1 C3_1 C5_1 123(3) . . ? 
N2_1 C3_1 C5_1 115(3) . . ? 
N6_1 C5_1 C10_1 124(3) . . ? 
N6_1 C5_1 C3_1 120(3) . . ? 
C10_1 C5_1 C3_1 115(3) . . ? 
C5_1 N6_1 C7_1 117(3) . . ? 
N6_1 C7_1 C8_1 127(3) . . ? 
N6_1 C7_1 C16_1 118(3) . . ? 
C8_1 C7_1 C16_1 114(3) . . ? 
C19_1 C8_1 C7_1 122(3) . . ? 
C19_1 C8_1 C9_1 124(3) . . ? 
C7_1 C8_1 C9_1 114(3) . . ? 
C10_1 C9_1 O11_1 130(3) . . ? 
C10_1 C9_1 C8_1 117(3) . . ? 
O11_1 C9_1 C8_1 113(3) . . ? 
C9_1 C10_1 C5_1 120(3) . . ? 
C9_1 O11_1 C12_1 114(2) . . ? 
O11_1 C12_1 C13_1 106(2) . . ? 
C15_1 C13_1 C14_1 111.4(18) . . ? 
C15_1 C13_1 C12_1 107(3) . . ? 
C14_1 C13_1 C12_1 99(2) . . ? 
C17_1 C16_1 N20_1 129(3) . . ? 
C17_1 C16_1 C7_1 120(3) . . ? 
N20_1 C16_1 C7_1 111(3) . . ? 
C16_1 C17_1 C18_1 124(3) . . ? 
C19_1 C18_1 C17_1 119(3) . . ? 
C18_1 C19_1 C8_1 121(3) . . ? 
C16_1 N20_1 C21_1 127(3) . . ? 
O22_1 C21_1 N20_1 126(3) . . ? 
O22_1 C21_1 C23_1 122(3) . . ? 
N20_1 C21_1 C23_1 112(3) . . ? 
N24_1 C23_1 C28_1 126(3) . . ? 
N24_1 C23_1 C21_1 115(3) . . ? 
C28_1 C23_1 C21_1 119(3) . . ? 
C23_1 N24_1 C25_1 115(2) . . ? 
N24_1 C25_1 C26_1 123(3) . . ? 
N24_1 C25_1 C34_1 113(3) . . ? 
C26_1 C25_1 C34_1 123(3) . . ? 
C27_1 C26_1 C25_1 110(3) . . ? 
C27_1 C26_1 C37_1 136(3) . . ? 
C25_1 C26_1 C37_1 114(3) . . ? 
C28_1 C27_1 C26_1 132(3) . . ? 
C28_1 C27_1 O29_1 122(3) . . ? 
C26_1 C27_1 O29_1 105(3) . . ? 
C27_1 C28_1 C23_1 113(3) . . ? 
C30_1 O29_1 C27_1 119(2) . . ? 
O29_1 C30_1 C31_1 110(2) . . ? 
C32_1 C31_1 C30_1 112(3) . . ? 
C32_1 C31_1 C33_1 109.1(17) . . ? 
C30_1 C31_1 C33_1 106(3) . . ? 
N38_1 C34_1 C35_1 126(3) . . ? 
N38_1 C34_1 C25_1 118(3) . . ? 
C35_1 C34_1 C25_1 116(3) . . ? 
C34_1 C35_1 C36_1 122(3) . . ? 
C37_1 C36_1 C35_1 122(3) . . ? 
C36_1 C37_1 C26_1 122(3) . . ? 
C34_1 N38_1 C39_1 130(3) . . ? 
O40_1 C39_1 N38_1 122(3) . . ? 
O40_1 C39_1 C41_1 127(3) . . ? 
N38_1 C39_1 C41_1 111(3) . . ? 
N42_1 C41_1 C39_1 123(3) . . ? 
N42_1 C41_1 C46_1 122(3) . . ? 
C39_1 C41_1 C46_1 114(3) . . ? 
C41_1 N42_1 C43_1 120(3) . . ? 
N42_1 C43_1 C52_1 117(3) . . ? 
N42_1 C43_1 C44_1 120(3) . . ? 
C52_1 C43_1 C44_1 123(3) . . ? 
C45_1 C44_1 C43_1 121(3) . . ? 
C45_1 C44_1 C55_1 125(3) . . ? 
C43_1 C44_1 C55_1 114(3) . . ? 
C46_1 C45_1 C44_1 117(4) . . ? 
C46_1 C45_1 O47_1 128(4) . . ? 
C44_1 C45_1 O47_1 116(4) . . ? 
C45_1 C46_1 C41_1 120(3) . . ? 
C45_1 O47_1 C48_1 112(3) . . ? 
O47_1 C48_1 C49_1 108(3) . . ? 
C50_1 C49_1 C51_1 110.8(18) . . ? 
C50_1 C49_1 C48_1 112(3) . . ? 
C51_1 C49_1 C48_1 111(3) . . ? 
N56_1 C52_1 C43_1 118(3) . . ? 
N56_1 C52_1 C53_1 123(3) . . ? 
C43_1 C52_1 C53_1 119(3) . . ? 
C54_1 C53_1 C52_1 116(3) . . ? 
C55_1 C54_1 C53_1 130(3) . . ? 
C54_1 C55_1 C44_1 118(3) . . ? 
C57_1 N56_1 C52_1 131(3) . . ? 
O58_1 C57_1 N56_1 123(3) . . ? 
O58_1 C57_1 C59_1 121(3) . . ? 
N56_1 C57_1 C59_1 116(3) . . ? 
N60_1 C59_1 C64_1 123(3) . . ? 
N60_1 C59_1 C57_1 116(3) . . ? 
C64_1 C59_1 C57_1 121(3) . . ? 
C61_1 N60_1 C59_1 119(3) . . ? 
N60_1 C61_1 C70_1 126(3) . . ? 
N60_1 C61_1 C62_1 123(3) . . ? 
C70_1 C61_1 C62_1 112(3) . . ? 
C63_1 C62_1 C73_1 132(3) . . ? 
C63_1 C62_1 C61_1 111(3) . . ? 
C73_1 C62_1 C61_1 117(3) . . ? 
C64_1 C63_1 C62_1 128(4) . . ? 
C64_1 C63_1 O65_1 121(3) . . ? 
C62_1 C63_1 O65_1 111(3) . . ? 
C63_1 C64_1 C59_1 116(3) . . ? 
C63_1 O65_1 C66_1 123(3) . . ? 
O65_1 C66_1 C67_1 107(3) . . ? 
C68_1 C67_1 C69_1 106.1(17) . . ? 
C68_1 C67_1 C66_1 106(3) . . ? 
C69_1 C67_1 C66_1 109(3) . . ? 
C71_1 C70_1 C61_1 128(3) . . ? 
C71_1 C70_1 N74_1 123(3) . . ? 
C61_1 C70_1 N74_1 109(3) . . ? 
C70_1 C71_1 C72_1 119(3) . . ? 
C73_1 C72_1 C71_1 122(3) . . ? 
C72_1 C73_1 C62_1 122(3) . . ? 
C75_1 N74_1 C70_1 127(2) . . ? 
O76_1 C75_1 N74_1 124(3) . . ? 
O76_1 C75_1 C77_1 125(2) . . ? 
N74_1 C75_1 C77_1 111(2) . . ? 
N78_1 C77_1 C82_1 129(2) . . ? 
N78_1 C77_1 C75_1 118(2) . . ? 
C82_1 C77_1 C75_1 113(2) . . ? 
C77_1 N78_1 C79_1 114(2) . . ? 
N78_1 C79_1 C80_1 124(2) . . ? 
N78_1 C79_1 C88_1 117(2) . . ? 
C80_1 C79_1 C88_1 119(3) . . ? 
C81_1 C80_1 C79_1 119(3) . . ? 
C81_1 C80_1 C91_1 123(3) . . ? 
C79_1 C80_1 C91_1 118(2) . . ? 
O83_1 C81_1 C80_1 117(3) . . ? 
O83_1 C81_1 C82_1 125(2) . . ? 
C80_1 C81_1 C82_1 118(3) . . ? 
C77_1 C82_1 C81_1 115(2) . . ? 
C81_1 O83_1 C84_1 115.6(19) . . ? 
O83_1 C84_1 C85_1 107.1(17) . . ? 
C84_1 C85_1 C86_1 109.3(19) . . ? 
C84_1 C85_1 C87_1 110(2) . . ? 
C86_1 C85_1 C87_1 111.2(16) . . ? 
C89_1 C88_1 N92_1 124(2) . . ? 
C89_1 C88_1 C79_1 120(3) . . ? 
N92_1 C88_1 C79_1 115(2) . . ? 
C88_1 C89_1 C90_1 120(2) . . ? 
C91_1 C90_1 C89_1 120(2) . . ? 
C90_1 C91_1 C80_1 121(3) . . ? 
C93_1 N92_1 C88_1 129(2) . . ? 
O94_1 C93_1 N92_1 125(3) . . ? 
O94_1 C93_1 C95_1 124(3) . . ? 
N92_1 C93_1 C95_1 111(3) . . ? 
N96_1 C95_1 C100_1 120(3) . . ? 
N96_1 C95_1 C93_1 120(3) . . ? 
C100_1 C95_1 C93_1 120(3) . . ? 
C95_1 N96_1 C97_1 121(2) . . ? 
C106_1 C97_1 N96_1 120(3) . . ? 
C106_1 C97_1 C98_1 123(3) . . ? 
N96_1 C97_1 C98_1 117(3) . . ? 
C109_1 C98_1 C99_1 133(3) . . ? 
C109_1 C98_1 C97_1 112(3) . . ? 
C99_1 C98_1 C97_1 115(3) . . ? 
C100_1 C99_1 C98_1 125(3) . . ? 
C100_1 C99_1 O101_1 124(3) . . ? 
C98_1 C99_1 O101_1 110(3) . . ? 
C99_1 C100_1 C95_1 120(3) . . ? 
C102_1 O101_1 C99_1 113(2) . . ? 
O101_1 C102_1 C103_1 114(3) . . ? 
C104_1 C103_1 C102_1 92(3) . . ? 
C104_1 C103_1 C105_1 108.0(18) . . ? 
C102_1 C103_1 C105_1 111(3) . . ? 
C97_1 C106_1 C107_1 120(3) . . ? 
C97_1 C106_1 N110_1 115(3) . . ? 
C107_1 C106_1 N110_1 125(3) . . ? 
C106_1 C107_1 C108_1 118(3) . . ? 
C109_1 C108_1 C107_1 119(3) . . ? 
C98_1 C109_1 C108_1 127(3) . . ? 
C106_1 N110_1 C111_1 129(2) . . ? 
O112_1 C111_1 N110_1 124(3) . . ? 
O112_1 C111_1 C113_1 124(3) . . ? 
N110_1 C111_1 C113_1 112(3) . . ? 
N114_1 C113_1 C118_1 126(3) . . ? 
N114_1 C113_1 C111_1 116(3) . . ? 
C118_1 C113_1 C111_1 118(3) . . ? 
C113_1 N114_1 C115_1 116(2) . . ? 
N114_1 C115_1 C116_1 122(2) . . ? 
N114_1 C115_1 C124_1 117(2) . . ? 
C116_1 C115_1 C124_1 121(2) . . ? 
C127_1 C116_1 C115_1 116(3) . . ? 
C127_1 C116_1 C117_1 129(3) . . ? 
C115_1 C116_1 C117_1 115(2) . . ? 
C118_1 C117_1 O119_1 126(3) . . ? 
C118_1 C117_1 C116_1 123(3) . . ? 
O119_1 C117_1 C116_1 111(2) . . ? 
C117_1 C118_1 C113_1 118(3) . . ? 
C117_1 O119_1 C120_1 115(2) . . ? 
O119_1 C120_1 C121_1 107(2) . . ? 
C123_1 C121_1 C122_1 110.1(16) . . ? 
C123_1 C121_1 C120_1 107(2) . . ? 
C122_1 C121_1 C120_1 112(2) . . ? 
C125_1 C124_1 N128_1 124(2) . . ? 
C125_1 C124_1 C115_1 120(2) . . ? 
N128_1 C124_1 C115_1 116(2) . . ? 
C124_1 C125_1 C126_1 116(2) . . ? 
C127_1 C126_1 C125_1 123(2) . . ? 
C126_1 C127_1 C116_1 124(3) . . ? 
C129_1 N128_1 C124_1 124(2) . . ? 
O130_1 C129_1 N128_1 126(2) . . ? 
O130_1 C129_1 C131_1 123(3) . . ? 
N128_1 C129_1 C131_1 111(2) . . ? 
N132_1 C131_1 C136_1 130(2) . . ? 
N132_1 C131_1 C129_1 115(3) . . ? 
C136_1 C131_1 C129_1 115(2) . . ? 
C131_1 N132_1 C133_1 113(2) . . ? 
C142_1 C133_1 N132_1 118(3) . . ? 
C142_1 C133_1 C134_1 121(3) . . ? 
N132_1 C133_1 C134_1 121(3) . . ? 
C133_1 C134_1 C145_1 121(3) . . ? 
C133_1 C134_1 C135_1 123(3) . . ? 
C145_1 C134_1 C135_1 115(3) . . ? 
O137_1 C135_1 C136_1 128(3) . . ? 
O137_1 C135_1 C134_1 118(2) . . ? 
C136_1 C135_1 C134_1 114(3) . . ? 
C131_1 C136_1 C135_1 118(3) . . ? 
C135_1 O137_1 C138_1 115(2) . . ? 
O137_1 C138_1 C139_1 108.1(19) . . ? 
C141_1 C139_1 C140_1 109.8(16) . . ? 
C141_1 C139_1 C138_1 109(2) . . ? 
C140_1 C139_1 C138_1 108(2) . . ? 
C133_1 C142_1 C143_1 120(3) . . ? 
C133_1 C142_1 N146_1 127(3) . . ? 
C143_1 C142_1 N146_1 113(3) . . ? 
C144_1 C143_1 C142_1 120(3) . . ? 
C143_1 C144_1 C145_1 120(2) . . ? 
C134_1 C145_1 C144_1 118(3) . . ? 
O147_1 N146_1 O148_1 126(3) . . ? 
O147_1 N146_1 C142_1 119(3) . . ? 
O148_1 N146_1 C142_1 115(2) . . ? 
C806_5 C201_2 N202_2 114(2) . . ? 
C203_2 N202_2 C201_2 129(3) . . ? 
N202_2 C203_2 O204_2 124(3) . . ? 
N202_2 C203_2 C205_2 119(3) . . ? 
O204_2 C203_2 C205_2 117(3) . . ? 
N206_2 C205_2 C210_2 125(3) . . ? 
N206_2 C205_2 C203_2 116(3) . . ? 
C210_2 C205_2 C203_2 119(3) . . ? 
C205_2 N206_2 C207_2 119(2) . . ? 
C208_2 C207_2 N206_2 122(3) . . ? 
C208_2 C207_2 C216_2 120(3) . . ? 
N206_2 C207_2 C216_2 117(3) . . ? 
C207_2 C208_2 C219_2 120(3) . . ? 
C207_2 C208_2 C209_2 115(3) . . ? 
C219_2 C208_2 C209_2 126(3) . . ? 
C210_2 C209_2 O211_2 125(3) . . ? 
C210_2 C209_2 C208_2 123(3) . . ? 
O211_2 C209_2 C208_2 112(3) . . ? 
C209_2 C210_2 C205_2 117(3) . . ? 
C209_2 O211_2 C212_2 117(2) . . ? 
O211_2 C212_2 C213_2 103(2) . . ? 
C215_2 C213_2 C214_2 108.7(18) . . ? 
C215_2 C213_2 C212_2 106(3) . . ? 
C214_2 C213_2 C212_2 110(3) . . ? 
C217_2 C216_2 N220_2 127(3) . . ? 
C217_2 C216_2 C207_2 119(3) . . ? 
N220_2 C216_2 C207_2 113(2) . . ? 
C216_2 C217_2 C218_2 118(3) . . ? 
C219_2 C218_2 C217_2 126(3) . . ? 
C218_2 C219_2 C208_2 116(3) . . ? 
C221_2 N220_2 C216_2 129(2) . . ? 
O222_2 C221_2 N220_2 124(3) . . ? 
O222_2 C221_2 C223_2 122(3) . . ? 
N220_2 C221_2 C223_2 114(2) . . ? 
N224_2 C223_2 C228_2 125(2) . . ? 
N224_2 C223_2 C221_2 113(3) . . ? 
C228_2 C223_2 C221_2 122(3) . . ? 
C223_2 N224_2 C225_2 118(2) . . ? 
N224_2 C225_2 C234_2 118(2) . . ? 
N224_2 C225_2 C226_2 122(2) . . ? 
C234_2 C225_2 C226_2 120(2) . . ? 
C227_2 C226_2 C225_2 115(3) . . ? 
C227_2 C226_2 C237_2 124(3) . . ? 
C225_2 C226_2 C237_2 121(2) . . ? 
C228_2 C227_2 O229_2 124(3) . . ? 
C228_2 C227_2 C226_2 123(3) . . ? 
O229_2 C227_2 C226_2 113(3) . . ? 
C227_2 C228_2 C223_2 117(3) . . ? 
C227_2 O229_2 C230_2 117(2) . . ? 
O229_2 C230_2 C231_2 113(2) . . ? 
C233_2 C231_2 C232_2 110.5(17) . . ? 
C233_2 C231_2 C230_2 101(3) . . ? 
C232_2 C231_2 C230_2 116(3) . . ? 
N238_2 C234_2 C225_2 116(2) . . ? 
N238_2 C234_2 C235_2 126(2) . . ? 
C225_2 C234_2 C235_2 118(3) . . ? 
C236_2 C235_2 C234_2 119(2) . . ? 
C237_2 C236_2 C235_2 125(2) . . ? 
C236_2 C237_2 C226_2 117(3) . . ? 
C234_2 N238_2 C239_2 131(2) . . ? 
O240_2 C239_2 N238_2 122(3) . . ? 
O240_2 C239_2 C241_2 121(3) . . ? 
N238_2 C239_2 C241_2 117(2) . . ? 
N242_2 C241_2 C246_2 122(3) . . ? 
N242_2 C241_2 C239_2 117(3) . . ? 
C246_2 C241_2 C239_2 121(3) . . ? 
C241_2 N242_2 C243_2 119(2) . . ? 
C244_2 C243_2 N242_2 121(3) . . ? 
C244_2 C243_2 C252_2 125(3) . . ? 
N242_2 C243_2 C252_2 114(3) . . ? 
C243_2 C244_2 C245_2 121(3) . . ? 
C243_2 C244_2 C255_2 119(3) . . ? 
C245_2 C244_2 C255_2 121(3) . . ? 
C246_2 C245_2 C244_2 118(3) . . ? 
C246_2 C245_2 O247_2 124(3) . . ? 
C244_2 C245_2 O247_2 117(3) . . ? 
C245_2 C246_2 C241_2 119(3) . . ? 
C248_2 O247_2 C245_2 117(2) . . ? 
O247_2 C248_2 C249_2 109(2) . . ? 
C251_2 C249_2 C250_2 110.8(18) . . ? 
C251_2 C249_2 C248_2 107(3) . . ? 
C250_2 C249_2 C248_2 109(3) . . ? 
N256_2 C252_2 C243_2 119(3) . . ? 
N256_2 C252_2 C253_2 124(2) . . ? 
C243_2 C252_2 C253_2 117(3) . . ? 
C254_2 C253_2 C252_2 117(2) . . ? 
C255_2 C254_2 C253_2 124(3) . . ? 
C254_2 C255_2 C244_2 119(3) . . ? 
C252_2 N256_2 C257_2 129(2) . . ? 
O258_2 C257_2 N256_2 131(3) . . ? 
O258_2 C257_2 C259_2 117(2) . . ? 
N256_2 C257_2 C259_2 112(2) . . ? 
N260_2 C259_2 C264_2 119(2) . . ? 
N260_2 C259_2 C257_2 116(2) . . ? 
C264_2 C259_2 C257_2 124(2) . . ? 
C261_2 N260_2 C259_2 118(2) . . ? 
N260_2 C261_2 C270_2 119(2) . . ? 
N260_2 C261_2 C262_2 125(2) . . ? 
C270_2 C261_2 C262_2 116(2) . . ? 
C273_2 C262_2 C263_2 131(3) . . ? 
C273_2 C262_2 C261_2 118(2) . . ? 
C263_2 C262_2 C261_2 111(2) . . ? 
C264_2 C263_2 O265_2 125(2) . . ? 
C264_2 C263_2 C262_2 124(3) . . ? 
O265_2 C263_2 C262_2 112(2) . . ? 
C263_2 C264_2 C259_2 122(3) . . ? 
C263_2 O265_2 C266_2 116(2) . . ? 
O265_2 C266_2 C267_2 107(2) . . ? 
C269_2 C267_2 C268_2 110.5(16) . . ? 
C269_2 C267_2 C266_2 103(2) . . ? 
C268_2 C267_2 C266_2 117(2) . . ? 
C271_2 C270_2 N274_2 127(2) . . ? 
C271_2 C270_2 C261_2 121(3) . . ? 
N274_2 C270_2 C261_2 112(2) . . ? 
C270_2 C271_2 C272_2 122(2) . . ? 
C273_2 C272_2 C271_2 121(2) . . ? 
C272_2 C273_2 C262_2 122(2) . . ? 
C275_2 N274_2 C270_2 130(2) . . ? 
O276_2 C275_2 N274_2 124(2) . . ? 
O276_2 C275_2 C277_2 121(2) . . ? 
N274_2 C275_2 C277_2 115(2) . . ? 
N278_2 C277_2 C282_2 127(2) . . ? 
N278_2 C277_2 C275_2 114(2) . . ? 
C282_2 C277_2 C275_2 119(2) . . ? 
C277_2 N278_2 C279_2 115(2) . . ? 
C280_2 C279_2 C288_2 119(3) . . ? 
C280_2 C279_2 N278_2 124(2) . . ? 
C288_2 C279_2 N278_2 116(2) . . ? 
C279_2 C280_2 C281_2 117(3) . . ? 
C279_2 C280_2 C291_2 118(2) . . ? 
C281_2 C280_2 C291_2 125(2) . . ? 
O283_2 C281_2 C280_2 116(2) . . ? 
O283_2 C281_2 C282_2 121(2) . . ? 
C280_2 C281_2 C282_2 123(2) . . ? 
C281_2 C282_2 C277_2 113(2) . . ? 
C281_2 O283_2 C284_2 116.2(17) . . ? 
O283_2 C284_2 C285_2 108.7(16) . . ? 
C286_2 C285_2 C287_2 112.0(14) . . ? 
C286_2 C285_2 C284_2 110.7(18) . . ? 
C287_2 C285_2 C284_2 112.6(18) . . ? 
C279_2 C288_2 C289_2 123(2) . . ? 
C279_2 C288_2 N292_2 114(2) . . ? 
C289_2 C288_2 N292_2 123(2) . . ? 
C290_2 C289_2 C288_2 117(2) . . ? 
C291_2 C290_2 C289_2 123(2) . . ? 
C290_2 C291_2 C280_2 120(2) . . ? 
C293_2 N292_2 C288_2 132(2) . . ? 
O294_2 C293_2 N292_2 119(2) . . ? 
O294_2 C293_2 C295_2 130(3) . . ? 
N292_2 C293_2 C295_2 111(3) . . ? 
N296_2 C295_2 C300_2 129(3) . . ? 
N296_2 C295_2 C293_2 118(3) . . ? 
C300_2 C295_2 C293_2 113(3) . . ? 
C295_2 N296_2 C297_2 117(2) . . ? 
N296_2 C297_2 C306_2 121(2) . . ? 
N296_2 C297_2 C298_2 119(2) . . ? 
C306_2 C297_2 C298_2 120(3) . . ? 
C299_2 C298_2 C309_2 124(3) . . ? 
C299_2 C298_2 C297_2 118(3) . . ? 
C309_2 C298_2 C297_2 118(3) . . ? 
C300_2 C299_2 O301_2 124(3) . . ? 
C300_2 C299_2 C298_2 121(3) . . ? 
O301_2 C299_2 C298_2 115(3) . . ? 
C299_2 C300_2 C295_2 116(3) . . ? 
C299_2 O301_2 C302_2 119(2) . . ? 
O301_2 C302_2 C303_2 111.4(18) . . ? 
C304_2 C303_2 C305_2 106.5(16) . . ? 
C304_2 C303_2 C302_2 136(3) . . ? 
C305_2 C303_2 C302_2 117(2) . . ? 
C307_2 C306_2 N310_2 124(2) . . ? 
C307_2 C306_2 C297_2 118(2) . . ? 
N310_2 C306_2 C297_2 118(2) . . ? 
C306_2 C307_2 C308_2 124(3) . . ? 
C309_2 C308_2 C307_2 118(3) . . ? 
C308_2 C309_2 C298_2 121(3) . . ? 
C311_2 N310_2 C306_2 129(2) . . ? 
O312_2 C311_2 N310_2 125(3) . . ? 
O312_2 C311_2 C313_2 117(3) . . ? 
N310_2 C311_2 C313_2 118(2) . . ? 
N314_2 C313_2 C318_2 127(2) . . ? 
N314_2 C313_2 C311_2 118(2) . . ? 
C318_2 C313_2 C311_2 116(2) . . ? 
C313_2 N314_2 C315_2 114(2) . . ? 
N314_2 C315_2 C316_2 124(3) . . ? 
N314_2 C315_2 C324_2 116(3) . . ? 
C316_2 C315_2 C324_2 120(3) . . ? 
C315_2 C316_2 C327_2 123(3) . . ? 
C315_2 C316_2 C317_2 119(3) . . ? 
C327_2 C316_2 C317_2 119(3) . . ? 
C318_2 C317_2 C316_2 119(3) . . ? 
C318_2 C317_2 O319_2 123(3) . . ? 
C316_2 C317_2 O319_2 117(3) . . ? 
C317_2 C318_2 C313_2 117(3) . . ? 
C320_2 O319_2 C317_2 118(2) . . ? 
O319_2 C320_2 C321_2 108.6(14) . . ? 
C322_2 C321_2 C323_2 108.4(17) . . ? 
C322_2 C321_2 C320_2 106.4(15) . . ? 
C323_2 C321_2 C320_2 106.6(15) . . ? 
N328_2 C324_2 C325_2 122(3) . . ? 
N328_2 C324_2 C315_2 116(2) . . ? 
C325_2 C324_2 C315_2 122(3) . . ? 
C324_2 C325_2 C326_2 116(3) . . ? 
C325_2 C326_2 C327_2 123(3) . . ? 
C316_2 C327_2 C326_2 117(3) . . ? 
C329_2 N328_2 C324_2 128(2) . . ? 
O330_2 C329_2 N328_2 123(3) . . ? 
O330_2 C329_2 C331_2 121(3) . . ? 
N328_2 C329_2 C331_2 116(3) . . ? 
N332_2 C331_2 C336_2 128(3) . . ? 
N332_2 C331_2 C329_2 114(3) . . ? 
C336_2 C331_2 C329_2 118(3) . . ? 
C331_2 N332_2 C333_2 118(3) . . ? 
N332_2 C333_2 C342_2 122(3) . . ? 
N332_2 C333_2 C334_2 119(3) . . ? 
C342_2 C333_2 C334_2 119(3) . . ? 
C335_2 C334_2 C345_2 125(3) . . ? 
C335_2 C334_2 C333_2 117(3) . . ? 
C345_2 C334_2 C333_2 118(3) . . ? 
C336_2 C335_2 C334_2 124(3) . . ? 
C336_2 C335_2 O337_2 127(3) . . ? 
C334_2 C335_2 O337_2 109(3) . . ? 
C335_2 C336_2 C331_2 115(3) . . ? 
C335_2 O337_2 C338_2 110(2) . . ? 
O337_2 C338_2 C339_2 111(3) . . ? 
C341_2 C339_2 C340_2 113.8(18) . . ? 
C341_2 C339_2 C338_2 108(2) . . ? 
C340_2 C339_2 C338_2 110(3) . . ? 
C343_2 C342_2 C333_2 121(3) . . ? 
C343_2 C342_2 N346_2 111(3) . . ? 
C333_2 C342_2 N346_2 128(3) . . ? 
C342_2 C343_2 C344_2 122(3) . . ? 
C345_2 C344_2 C343_2 117(3) . . ? 
C344_2 C345_2 C334_2 122(3) . . ? 
O348_2 N346_2 O347_2 122(3) . . ? 
O348_2 N346_2 C342_2 124(3) . . ? 
O347_2 N346_2 C342_2 114(3) . . ? 
N402_3 C401_3 C815_5 114(2) . . ? 
C403_3 N402_3 C401_3 132(3) . . ? 
N402_3 C403_3 O404_3 117(3) . . ? 
N402_3 C403_3 C405_3 125(3) . . ? 
O404_3 C403_3 C405_3 118(3) . . ? 
N406_3 C405_3 C410_3 126(3) . . ? 
N406_3 C405_3 C403_3 111(3) . . ? 
C410_3 C405_3 C403_3 123(3) . . ? 
C405_3 N406_3 C407_3 116(2) . . ? 
C416_3 C407_3 C408_3 122(3) . . ? 
C416_3 C407_3 N406_3 116(3) . . ? 
C408_3 C407_3 N406_3 121(3) . . ? 
C419_3 C408_3 C407_3 117(3) . . ? 
C419_3 C408_3 C409_3 127(3) . . ? 
C407_3 C408_3 C409_3 115(3) . . ? 
C410_3 C409_3 O411_3 129(3) . . ? 
C410_3 C409_3 C408_3 123(3) . . ? 
O411_3 C409_3 C408_3 109(3) . . ? 
C405_3 C410_3 C409_3 118(3) . . ? 
C409_3 O411_3 C412_3 113(2) . . ? 
O411_3 C412_3 C413_3 105(2) . . ? 
C414_3 C413_3 C415_3 109.9(18) . . ? 
C414_3 C413_3 C412_3 106(3) . . ? 
C415_3 C413_3 C412_3 111(3) . . ? 
C407_3 C416_3 C417_3 118(3) . . ? 
C407_3 C416_3 N420_3 117(3) . . ? 
C417_3 C416_3 N420_3 125(3) . . ? 
C418_3 C417_3 C416_3 116(3) . . ? 
C419_3 C418_3 C417_3 127(3) . . ? 
C418_3 C419_3 C408_3 119(3) . . ? 
C421_3 N420_3 C416_3 131(3) . . ? 
O422_3 C421_3 N420_3 123(3) . . ? 
O422_3 C421_3 C423_3 123(3) . . ? 
N420_3 C421_3 C423_3 113(3) . . ? 
N424_3 C423_3 C421_3 116(3) . . ? 
N424_3 C423_3 C428_3 124(3) . . ? 
C421_3 C423_3 C428_3 120(3) . . ? 
C423_3 N424_3 C425_3 120(3) . . ? 
C434_3 C425_3 N424_3 119(3) . . ? 
C434_3 C425_3 C426_3 122(3) . . ? 
N424_3 C425_3 C426_3 119(3) . . ? 
C427_3 C426_3 C437_3 125(3) . . ? 
C427_3 C426_3 C425_3 118(3) . . ? 
C437_3 C426_3 C425_3 117(3) . . ? 
C426_3 C427_3 C428_3 125(3) . . ? 
C426_3 C427_3 O429_3 114(3) . . ? 
C428_3 C427_3 O429_3 120(3) . . ? 
C427_3 C428_3 C423_3 113(3) . . ? 
C427_3 O429_3 C430_3 116(2) . . ? 
O429_3 C430_3 C431_3 105(2) . . ? 
C432_3 C431_3 C433_3 110.4(17) . . ? 
C432_3 C431_3 C430_3 112(3) . . ? 
C433_3 C431_3 C430_3 108(2) . . ? 
C425_3 C434_3 C435_3 121(3) . . ? 
C425_3 C434_3 N438_3 120(3) . . ? 
C435_3 C434_3 N438_3 119(3) . . ? 
C434_3 C435_3 C436_3 114(3) . . ? 
C437_3 C436_3 C435_3 125(3) . . ? 
C436_3 C437_3 C426_3 121(3) . . ? 
C439_3 N438_3 C434_3 134(2) . . ? 
O440_3 C439_3 N438_3 124(3) . . ? 
O440_3 C439_3 C441_3 117(3) . . ? 
N438_3 C439_3 C441_3 119(3) . . ? 
N442_3 C441_3 C446_3 125(3) . . ? 
N442_3 C441_3 C439_3 111(3) . . ? 
C446_3 C441_3 C439_3 123(3) . . ? 
C441_3 N442_3 C443_3 116(2) . . ? 
C452_3 C443_3 C444_3 125(3) . . ? 
C452_3 C443_3 N442_3 116(3) . . ? 
C444_3 C443_3 N442_3 119(2) . . ? 
C455_3 C444_3 C443_3 116(3) . . ? 
C455_3 C444_3 C445_3 123(3) . . ? 
C443_3 C444_3 C445_3 121(3) . . ? 
C446_3 C445_3 O447_3 131(3) . . ? 
C446_3 C445_3 C444_3 117(3) . . ? 
O447_3 C445_3 C444_3 112(3) . . ? 
C445_3 C446_3 C441_3 121(3) . . ? 
C445_3 O447_3 C448_3 110(2) . . ? 
O447_3 C448_3 C449_3 108(2) . . ? 
C450_3 C449_3 C448_3 98(3) . . ? 
C450_3 C449_3 C451_3 108.6(17) . . ? 
C448_3 C449_3 C451_3 113(3) . . ? 
N456_3 C452_3 C453_3 127(3) . . ? 
N456_3 C452_3 C443_3 116(2) . . ? 
C453_3 C452_3 C443_3 117(3) . . ? 
C452_3 C453_3 C454_3 118(3) . . ? 
C455_3 C454_3 C453_3 124(3) . . ? 
C454_3 C455_3 C444_3 120(3) . . ? 
C457_3 N456_3 C452_3 128(2) . . ? 
O458_3 C457_3 N456_3 124(3) . . ? 
O458_3 C457_3 C459_3 120(3) . . ? 
N456_3 C457_3 C459_3 115(3) . . ? 
N460_3 C459_3 C464_3 125(3) . . ? 
N460_3 C459_3 C457_3 114(3) . . ? 
C464_3 C459_3 C457_3 121(3) . . ? 
C459_3 N460_3 C461_3 117(2) . . ? 
N460_3 C461_3 C470_3 116(3) . . ? 
N460_3 C461_3 C462_3 122(2) . . ? 
C470_3 C461_3 C462_3 122(3) . . ? 
C473_3 C462_3 C463_3 129(3) . . ? 
C473_3 C462_3 C461_3 116(3) . . ? 
C463_3 C462_3 C461_3 115(3) . . ? 
C464_3 C463_3 C462_3 123(3) . . ? 
C464_3 C463_3 O465_3 124(3) . . ? 
C462_3 C463_3 O465_3 114(3) . . ? 
C463_3 C464_3 C459_3 118(3) . . ? 
C463_3 O465_3 C466_3 115(2) . . ? 
O465_3 C466_3 C467_3 108(2) . . ? 
C466_3 C467_3 C468_3 113(3) . . ? 
C466_3 C467_3 C469_3 105(3) . . ? 
C468_3 C467_3 C469_3 107.7(17) . . ? 
N474_3 C470_3 C461_3 119(3) . . ? 
N474_3 C470_3 C471_3 121(2) . . ? 
C461_3 C470_3 C471_3 120(3) . . ? 
C470_3 C471_3 C472_3 113(2) . . ? 
C473_3 C472_3 C471_3 126(3) . . ? 
C472_3 C473_3 C462_3 124(3) . . ? 
C475_3 N474_3 C470_3 133(2) . . ? 
O476_3 C475_3 N474_3 122(3) . . ? 
O476_3 C475_3 C477_3 121(2) . . ? 
N474_3 C475_3 C477_3 116(2) . . ? 
N478_3 C477_3 C482_3 123(2) . . ? 
N478_3 C477_3 C475_3 115(2) . . ? 
C482_3 C477_3 C475_3 121(2) . . ? 
C477_3 N478_3 C479_3 118(2) . . ? 
N478_3 C479_3 C480_3 121(2) . . ? 
N478_3 C479_3 C488_3 121(2) . . ? 
C480_3 C479_3 C488_3 119(3) . . ? 
C479_3 C480_3 C491_3 118(2) . . ? 
C479_3 C480_3 C481_3 118(3) . . ? 
C491_3 C480_3 C481_3 123(2) . . ? 
C482_3 C481_3 O483_3 125(2) . . ? 
C482_3 C481_3 C480_3 119(3) . . ? 
O483_3 C481_3 C480_3 116(2) . . ? 
C481_3 C482_3 C477_3 120(2) . . ? 
C481_3 O483_3 C484_3 120.2(18) . . ? 
O483_3 C484_3 C485_3 110.8(17) . . ? 
C486_3 C485_3 C487_3 113.7(15) . . ? 
C486_3 C485_3 C484_3 107.2(18) . . ? 
C487_3 C485_3 C484_3 109.9(19) . . ? 
C489_3 C488_3 N492_3 127(2) . . ? 
C489_3 C488_3 C479_3 118(3) . . ? 
N492_3 C488_3 C479_3 114(2) . . ? 
C488_3 C489_3 C490_3 123(3) . . ? 
C491_3 C490_3 C489_3 121(3) . . ? 
C490_3 C491_3 C480_3 120(2) . . ? 
C493_3 N492_3 C488_3 130(2) . . ? 
O494_3 C493_3 N492_3 122(2) . . ? 
O494_3 C493_3 C495_3 122(2) . . ? 
N492_3 C493_3 C495_3 116(2) . . ? 
N496_3 C495_3 C500_3 130(2) . . ? 
N496_3 C495_3 C493_3 118(2) . . ? 
C500_3 C495_3 C493_3 113(2) . . ? 
C497_3 N496_3 C495_3 117(2) . . ? 
N496_3 C497_3 C506_3 119(2) . . ? 
N496_3 C497_3 C498_3 123(2) . . ? 
C506_3 C497_3 C498_3 118(2) . . ? 
C509_3 C498_3 C499_3 123(3) . . ? 
C509_3 C498_3 C497_3 121(3) . . ? 
C499_3 C498_3 C497_3 116(2) . . ? 
O501_3 C499_3 C498_3 115(2) . . ? 
O501_3 C499_3 C500_3 122(2) . . ? 
C498_3 C499_3 C500_3 123(2) . . ? 
C499_3 C500_3 C495_3 111(2) . . ? 
C499_3 O501_3 C502_3 117.0(19) . . ? 
O501_3 C502_3 C503_3 110.1(19) . . ? 
C504_3 C503_3 C502_3 110(2) . . ? 
C504_3 C503_3 C505_3 108.2(16) . . ? 
C502_3 C503_3 C505_3 110(2) . . ? 
N510_3 C506_3 C507_3 127(2) . . ? 
N510_3 C506_3 C497_3 112(2) . . ? 
C507_3 C506_3 C497_3 121(2) . . ? 
C506_3 C507_3 C508_3 118(2) . . ? 
C509_3 C508_3 C507_3 123(2) . . ? 
C498_3 C509_3 C508_3 120(3) . . ? 
C506_3 N510_3 C511_3 128(2) . . ? 
O512_3 C511_3 N510_3 125(2) . . ? 
O512_3 C511_3 C513_3 125(2) . . ? 
N510_3 C511_3 C513_3 110(2) . . ? 
N514_3 C513_3 C518_3 126(2) . . ? 
N514_3 C513_3 C511_3 120(2) . . ? 
C518_3 C513_3 C511_3 114(2) . . ? 
C513_3 N514_3 C515_3 118(2) . . ? 
N514_3 C515_3 C516_3 122(2) . . ? 
N514_3 C515_3 C524_3 118(2) . . ? 
C516_3 C515_3 C524_3 120(2) . . ? 
C517_3 C516_3 C527_3 126(3) . . ? 
C517_3 C516_3 C515_3 118(2) . . ? 
C527_3 C516_3 C515_3 116(2) . . ? 
O519_3 C517_3 C516_3 116(2) . . ? 
O519_3 C517_3 C518_3 124(2) . . ? 
C516_3 C517_3 C518_3 119(2) . . ? 
C517_3 C518_3 C513_3 117(2) . . ? 
C517_3 O519_3 C520_3 122.1(18) . . ? 
O519_3 C520_3 C521_3 111.1(17) . . ? 
C522_3 C521_3 C520_3 109.8(18) . . ? 
C522_3 C521_3 C523_3 111.4(15) . . ? 
C520_3 C521_3 C523_3 108.0(18) . . ? 
C525_3 C524_3 N528_3 128(3) . . ? 
C525_3 C524_3 C515_3 118(2) . . ? 
N528_3 C524_3 C515_3 114(2) . . ? 
C524_3 C525_3 C526_3 126(3) . . ? 
C525_3 C526_3 C527_3 117(2) . . ? 
C526_3 C527_3 C516_3 123(2) . . ? 
C529_3 N528_3 C524_3 126(2) . . ? 
O530_3 C529_3 N528_3 127(2) . . ? 
O530_3 C529_3 C531_3 118(3) . . ? 
N528_3 C529_3 C531_3 115(3) . . ? 
N532_3 C531_3 C536_3 128(2) . . ? 
N532_3 C531_3 C529_3 115(3) . . ? 
C536_3 C531_3 C529_3 117(2) . . ? 
C531_3 N532_3 C533_3 116(2) . . ? 
N532_3 C533_3 C542_3 121(3) . . ? 
N532_3 C533_3 C534_3 123(2) . . ? 
C542_3 C533_3 C534_3 116(2) . . ? 
C545_3 C534_3 C535_3 123(3) . . ? 
C545_3 C534_3 C533_3 121(2) . . ? 
C535_3 C534_3 C533_3 116(2) . . ? 
C536_3 C535_3 O537_3 125(3) . . ? 
C536_3 C535_3 C534_3 121(3) . . ? 
O537_3 C535_3 C534_3 114(2) . . ? 
C535_3 C536_3 C531_3 116(3) . . ? 
C535_3 O537_3 C538_3 119(2) . . ? 
O537_3 C538_3 C539_3 114.0(19) . . ? 
C541_3 C539_3 C540_3 110.5(16) . . ? 
C541_3 C539_3 C538_3 112(2) . . ? 
C540_3 C539_3 C538_3 110(2) . . ? 
C543_3 C542_3 C533_3 123(3) . . ? 
C543_3 C542_3 N546_3 118(3) . . ? 
C533_3 C542_3 N546_3 119(2) . . ? 
C542_3 C543_3 C544_3 119(3) . . ? 
C545_3 C544_3 C543_3 121(2) . . ? 
C544_3 C545_3 C534_3 120(3) . . ? 
O548_3 N546_3 O547_3 124(3) . . ? 
O548_3 N546_3 C542_3 119(3) . . ? 
O547_3 N546_3 C542_3 117(3) . . ? 
C813_5 C601_4 N602_4 111(2) . . ? 
C603_4 N602_4 C601_4 124(3) . . ? 
N602_4 C603_4 O604_4 126(3) . . ? 
N602_4 C603_4 C605_4 118(3) . . ? 
O604_4 C603_4 C605_4 115(3) . . ? 
N606_4 C605_4 C610_4 123(3) . . ? 
N606_4 C605_4 C603_4 115(3) . . ? 
C610_4 C605_4 C603_4 121(3) . . ? 
C605_4 N606_4 C607_4 114(2) . . ? 
N606_4 C607_4 C608_4 127(3) . . ? 
N606_4 C607_4 C616_4 115(3) . . ? 
C608_4 C607_4 C616_4 119(3) . . ? 
C619_4 C608_4 C607_4 115(3) . . ? 
C619_4 C608_4 C609_4 130(3) . . ? 
C607_4 C608_4 C609_4 114(3) . . ? 
C610_4 C609_4 O611_4 125(3) . . ? 
C610_4 C609_4 C608_4 123(3) . . ? 
O611_4 C609_4 C608_4 112(3) . . ? 
C609_4 C610_4 C605_4 118(3) . . ? 
C609_4 O611_4 C612_4 111(3) . . ? 
O611_4 C612_4 C613_4 112(3) . . ? 
C614_4 C613_4 C615_4 111.5(18) . . ? 
C614_4 C613_4 C612_4 106(3) . . ? 
C615_4 C613_4 C612_4 107(3) . . ? 
C617_4 C616_4 N620_4 127(3) . . ? 
C617_4 C616_4 C607_4 119(3) . . ? 
N620_4 C616_4 C607_4 114(2) . . ? 
C616_4 C617_4 C618_4 121(3) . . ? 
C619_4 C618_4 C617_4 118(3) . . ? 
C618_4 C619_4 C608_4 128(3) . . ? 
C621_4 N620_4 C616_4 128(2) . . ? 
O622_4 C621_4 N620_4 128(3) . . ? 
O622_4 C621_4 C623_4 120(3) . . ? 
N620_4 C621_4 C623_4 112(3) . . ? 
N624_4 C623_4 C628_4 126(2) . . ? 
N624_4 C623_4 C621_4 113(3) . . ? 
C628_4 C623_4 C621_4 121(3) . . ? 
C623_4 N624_4 C625_4 115(2) . . ? 
N624_4 C625_4 C634_4 114(3) . . ? 
N624_4 C625_4 C626_4 125(2) . . ? 
C634_4 C625_4 C626_4 121(3) . . ? 
C637_4 C626_4 C627_4 125(3) . . ? 
C637_4 C626_4 C625_4 118(3) . . ? 
C627_4 C626_4 C625_4 116(3) . . ? 
O629_4 C627_4 C626_4 118(3) . . ? 
O629_4 C627_4 C628_4 120(3) . . ? 
C626_4 C627_4 C628_4 121(3) . . ? 
C623_4 C628_4 C627_4 117(3) . . ? 
C627_4 O629_4 C630_4 121(2) . . ? 
O629_4 C630_4 C631_4 106(2) . . ? 
C633_4 C631_4 C630_4 104(2) . . ? 
C633_4 C631_4 C632_4 110.4(17) . . ? 
C630_4 C631_4 C632_4 104(2) . . ? 
N638_4 C634_4 C625_4 120(2) . . ? 
N638_4 C634_4 C635_4 125(3) . . ? 
C625_4 C634_4 C635_4 115(3) . . ? 
C636_4 C635_4 C634_4 123(3) . . ? 
C635_4 C636_4 C637_4 123(3) . . ? 
C636_4 C637_4 C626_4 120(3) . . ? 
C639_4 N638_4 C634_4 131(2) . . ? 
O640_4 C639_4 N638_4 126(3) . . ? 
O640_4 C639_4 C641_4 124(3) . . ? 
N638_4 C639_4 C641_4 110(2) . . ? 
N642_4 C641_4 C646_4 125(3) . . ? 
N642_4 C641_4 C639_4 120(3) . . ? 
C646_4 C641_4 C639_4 115(2) . . ? 
C641_4 N642_4 C643_4 118(2) . . ? 
N642_4 C643_4 C644_4 124(3) . . ? 
N642_4 C643_4 C652_4 117(3) . . ? 
C644_4 C643_4 C652_4 120(3) . . ? 
C643_4 C644_4 C655_4 119(3) . . ? 
C643_4 C644_4 C645_4 117(3) . . ? 
C655_4 C644_4 C645_4 124(3) . . ? 
O647_4 C645_4 C646_4 126(3) . . ? 
O647_4 C645_4 C644_4 115(3) . . ? 
C646_4 C645_4 C644_4 119(3) . . ? 
C641_4 C646_4 C645_4 117(3) . . ? 
N656_4 C652_4 C643_4 117(2) . . ? 
N656_4 C652_4 C653_4 125(2) . . ? 
C643_4 C652_4 C653_4 118(3) . . ? 
C645_4 O647_4 C648_4 115(2) . . ? 
O647_4 C648_4 C649_4 108(2) . . ? 
C650_4 C649_4 C651_4 108.9(17) . . ? 
C650_4 C649_4 C648_4 110(2) . . ? 
C651_4 C649_4 C648_4 107(3) . . ? 
C654_4 C653_4 C652_4 121(2) . . ? 
C655_4 C654_4 C653_4 119(3) . . ? 
C654_4 C655_4 C644_4 123(3) . . ? 
C657_4 N656_4 C652_4 129(2) . . ? 
O658_4 C657_4 N656_4 129(2) . . ? 
O658_4 C657_4 C659_4 119(2) . . ? 
N656_4 C657_4 C659_4 113(2) . . ? 
N660_4 C659_4 C664_4 129(2) . . ? 
N660_4 C659_4 C657_4 114(2) . . ? 
C664_4 C659_4 C657_4 118(2) . . ? 
C659_4 N660_4 C661_4 115.3(19) . . ? 
N660_4 C661_4 C670_4 119(2) . . ? 
N660_4 C661_4 C662_4 123(2) . . ? 
C670_4 C661_4 C662_4 118(2) . . ? 
C673_4 C662_4 C663_4 126(2) . . ? 
C673_4 C662_4 C661_4 118(2) . . ? 
C663_4 C662_4 C661_4 116(2) . . ? 
O665_4 C663_4 C664_4 123(2) . . ? 
O665_4 C663_4 C662_4 115(2) . . ? 
C664_4 C663_4 C662_4 122(2) . . ? 
C659_4 C664_4 C663_4 115(2) . . ? 
C663_4 O665_4 C666_4 118.0(18) . . ? 
O665_4 C666_4 C667_4 108.1(17) . . ? 
C669_4 C667_4 C668_4 109.9(15) . . ? 
C669_4 C667_4 C666_4 111(2) . . ? 
C668_4 C667_4 C666_4 109.5(19) . . ? 
C671_4 C670_4 N674_4 127(2) . . ? 
C671_4 C670_4 C661_4 120(2) . . ? 
N674_4 C670_4 C661_4 112(2) . . ? 
C670_4 C671_4 C672_4 120(2) . . ? 
C671_4 C672_4 C673_4 122(2) . . ? 
C662_4 C673_4 C672_4 121(2) . . ? 
C675_4 N674_4 C670_4 126(2) . . ? 
O676_4 C675_4 N674_4 129(2) . . ? 
O676_4 C675_4 C677_4 124(2) . . ? 
N674_4 C675_4 C677_4 108(2) . . ? 
N678_4 C677_4 C682_4 123(2) . . ? 
N678_4 C677_4 C675_4 121(2) . . ? 
C682_4 C677_4 C675_4 116(2) . . ? 
C677_4 N678_4 C679_4 120(2) . . ? 
C680_4 C679_4 N678_4 123(2) . . ? 
C680_4 C679_4 C688_4 120(2) . . ? 
N678_4 C679_4 C688_4 116(2) . . ? 
C691_4 C680_4 C679_4 122(3) . . ? 
C691_4 C680_4 C681_4 121(2) . . ? 
C679_4 C680_4 C681_4 116(2) . . ? 
O683_4 C681_4 C682_4 121(2) . . ? 
O683_4 C681_4 C680_4 116(2) . . ? 
C682_4 C681_4 C680_4 123(2) . . ? 
C681_4 C682_4 C677_4 115(2) . . ? 
C681_4 O683_4 C684_4 118.0(17) . . ? 
O683_4 C684_4 C685_4 106.5(16) . . ? 
C686_4 C685_4 C687_4 109.3(15) . . ? 
C686_4 C685_4 C684_4 107.7(17) . . ? 
C687_4 C685_4 C684_4 106.3(19) . . ? 
N692_4 C688_4 C689_4 127(2) . . ? 
N692_4 C688_4 C679_4 117(2) . . ? 
C689_4 C688_4 C679_4 116(2) . . ? 
C690_4 C689_4 C688_4 118(2) . . ? 
C691_4 C690_4 C689_4 124(2) . . ? 
C680_4 C691_4 C690_4 118(2) . . ? 
C688_4 N692_4 C693_4 130(2) . . ? 
O694_4 C693_4 N692_4 123(2) . . ? 
O694_4 C693_4 C695_4 123(2) . . ? 
N692_4 C693_4 C695_4 114(2) . . ? 
N696_4 C695_4 C700_4 123(2) . . ? 
N696_4 C695_4 C693_4 116(2) . . ? 
C700_4 C695_4 C693_4 121(2) . . ? 
C695_4 N696_4 C697_4 118(2) . . ? 
N696_4 C697_4 C698_4 123(2) . . ? 
N696_4 C697_4 C706_4 120(2) . . ? 
C698_4 C697_4 C706_4 118(2) . . ? 
C697_4 C698_4 C709_4 118(3) . . ? 
C697_4 C698_4 C699_4 116(2) . . ? 
C709_4 C698_4 C699_4 126(2) . . ? 
C700_4 C699_4 O701_4 125(3) . . ? 
C700_4 C699_4 C698_4 120(2) . . ? 
O701_4 C699_4 C698_4 115(2) . . ? 
C699_4 C700_4 C695_4 121(3) . . ? 
C699_4 O701_4 C702_4 118.5(19) . . ? 
O701_4 C702_4 C703_4 107.2(19) . . ? 
C705_4 C703_4 C704_4 110.2(16) . . ? 
C705_4 C703_4 C702_4 102(2) . . ? 
C704_4 C703_4 C702_4 113(2) . . ? 
C707_4 C706_4 N710_4 124(2) . . ? 
C707_4 C706_4 C697_4 122(2) . . ? 
N710_4 C706_4 C697_4 114(2) . . ? 
C706_4 C707_4 C708_4 119(2) . . ? 
C709_4 C708_4 C707_4 121(2) . . ? 
C708_4 C709_4 C698_4 122(2) . . ? 
C711_4 N710_4 C706_4 127(2) . . ? 
O712_4 C711_4 N710_4 124(2) . . ? 
O712_4 C711_4 C713_4 120(2) . . ? 
N710_4 C711_4 C713_4 116(2) . . ? 
N714_4 C713_4 C718_4 124(2) . . ? 
N714_4 C713_4 C711_4 119(2) . . ? 
C718_4 C713_4 C711_4 118(2) . . ? 
C713_4 N714_4 C715_4 117(2) . . ? 
N714_4 C715_4 C716_4 122(2) . . ? 
N714_4 C715_4 C724_4 120(2) . . ? 
C716_4 C715_4 C724_4 118(2) . . ? 
C717_4 C716_4 C715_4 117(2) . . ? 
C717_4 C716_4 C727_4 121(2) . . ? 
C715_4 C716_4 C727_4 121(2) . . ? 
C718_4 C717_4 O719_4 125(2) . . ? 
C718_4 C717_4 C716_4 119(3) . . ? 
O719_4 C717_4 C716_4 115(2) . . ? 
C717_4 C718_4 C713_4 121(2) . . ? 
C717_4 O719_4 C720_4 121.6(18) . . ? 
O719_4 C720_4 C721_4 111.6(17) . . ? 
C723_4 C721_4 C722_4 109.3(14) . . ? 
C723_4 C721_4 C720_4 111.8(17) . . ? 
C722_4 C721_4 C720_4 108.1(17) . . ? 
N728_4 C724_4 C725_4 124(2) . . ? 
N728_4 C724_4 C715_4 115(2) . . ? 
C725_4 C724_4 C715_4 121(3) . . ? 
C724_4 C725_4 C726_4 119(2) . . ? 
C727_4 C726_4 C725_4 123(2) . . ? 
C726_4 C727_4 C716_4 117(2) . . ? 
C724_4 N728_4 C729_4 127(2) . . ? 
O730_4 C729_4 N728_4 124(3) . . ? 
O730_4 C729_4 C731_4 119(3) . . ? 
N728_4 C729_4 C731_4 117(3) . . ? 
N732_4 C731_4 C736_4 128(3) . . ? 
N732_4 C731_4 C729_4 116(3) . . ? 
C736_4 C731_4 C729_4 116(3) . . ? 
C731_4 N732_4 C733_4 113(3) . . ? 
C734_4 C733_4 N732_4 126(3) . . ? 
C734_4 C733_4 C742_4 116(3) . . ? 
N732_4 C733_4 C742_4 118(3) . . ? 
C733_4 C734_4 C735_4 117(3) . . ? 
C733_4 C734_4 C745_4 117(3) . . ? 
C735_4 C734_4 C745_4 126(3) . . ? 
C736_4 C735_4 O737_4 129(3) . . ? 
C736_4 C735_4 C734_4 120(3) . . ? 
O737_4 C735_4 C734_4 111(3) . . ? 
C735_4 C736_4 C731_4 117(3) . . ? 
C735_4 O737_4 C738_4 118(2) . . ? 
O737_4 C738_4 C739_4 110(2) . . ? 
C740_4 C739_4 C741_4 108.4(16) . . ? 
C740_4 C739_4 C738_4 112(2) . . ? 
C741_4 C739_4 C738_4 112(2) . . ? 
C743_4 C742_4 C733_4 127(3) . . ? 
C743_4 C742_4 N746_4 110(3) . . ? 
C733_4 C742_4 N746_4 121(3) . . ? 
C742_4 C743_4 C744_4 116(3) . . ? 
C745_4 C744_4 C743_4 118(4) . . ? 
C744_4 C745_4 C734_4 124(3) . . ? 
O747_4 N746_4 O748_4 116.9(18) . . ? 
O747_4 N746_4 C742_4 122.5(18) . . ? 
O748_4 N746_4 C742_4 120.5(18) . . ? 
C806_5 N801_5 C802_5 121(3) . . ? 
C803_5 C802_5 N801_5 121(3) . . ? 
C803_5 C802_5 C1_1 120(3) . . ? 
N801_5 C802_5 C1_1 119(3) . . ? 
C804_5 C803_5 C802_5 116(3) . . ? 
C803_5 C804_5 C805_5 129(3) . . ? 
C803_5 C804_5 O807_5 110(3) . . ? 
C805_5 C804_5 O807_5 120(3) . . ? 
C806_5 C805_5 C804_5 109(3) . . ? 
N801_5 C806_5 C201_2 115(3) . . ? 
N801_5 C806_5 C805_5 123(3) . . ? 
C201_2 C806_5 C805_5 121(3) . . ? 
C808_5 O807_5 C804_5 110(2) . . ? 
O807_5 C808_5 C809_5 107(2) . . ? 
O810_5 C809_5 C808_5 107(2) . . ? 
C809_5 O810_5 C811_5 117(2) . . ? 
C816_5 C811_5 C812_5 134(3) . . ? 
C816_5 C811_5 O810_5 108(3) . . ? 
C812_5 C811_5 O810_5 118(3) . . ? 
C811_5 C812_5 C813_5 110(3) . . ? 
N814_5 C813_5 C601_4 118(3) . . ? 
N814_5 C813_5 C812_5 119(3) . . ? 
C601_4 C813_5 C812_5 122(3) . . ? 
C813_5 N814_5 C815_5 121(2) . . ? 
C816_5 C815_5 N814_5 128(3) . . ? 
C816_5 C815_5 C401_3 116(3) . . ? 
N814_5 C815_5 C401_3 116(2) . . ? 
C811_5 C816_5 C815_5 108(3) . . ? 
C2_6 C1_6 Cl1_6 109.2(18) . . ? 
C1_6 C2_6 Cl2_6 109.7(18) . . ? 
C2'_6 C1'_6 Cl1'_6 106.0(17) . . ? 
C1'_6 C2'_6 Cl2'_6 107.4(17) . . ? 
C4_6 C3_6 Cl3_6 113(2) . . ? 
C3_6 C4_6 Cl4_6 110.2(18) . . ? 
C6_6 C5_6 Cl5_6 110.6(16) . . ? 
C5_6 C6_6 Cl6_6 111.6(17) . . ? 
C8_6 C7_6 Cl7_6 110.4(15) . . ? 
C7_6 C8_6 Cl8_6 106.8(14) . . ? 
C10_6 C9_6 Cl9_6 111.9(15) . . ? 
C9_6 C10_6 Cl10_6 112.2(15) . . ? 
C12_6 C11_6 Cl11_6 108.4(12) . . ? 
C11_6 C12_6 Cl12_6 106.8(12) . . ? 
C14_6 C13_6 Cl13_6 112.6(17) . . ? 
C13_6 C14_6 Cl14_6 110.8(16) . . ? 
C16_6 C15_6 Cl15_6 111.1(16) . . ? 
C15_6 C16_6 Cl16_6 112.3(16) . . ? 
C18_6 C17_6 Cl17_6 110.6(16) . . ? 
C17_6 C18_6 Cl18_6 106.4(15) . . ? 
C20_6 C19_6 Cl19_6 87(3) . . ? 
C19_6 C20_6 Cl20_6 93(3) . . ? 
C22_6 C21_6 Cl21_6 110.0(17) . . ? 
C21_6 C22_6 Cl22_6 109.7(17) . . ? 
C24_6 C23_6 Cl23_6 107.7(14) . . ? 
C23_6 C24_6 Cl24_6 109.1(15) . . ? 
Cl25_6 C25_6 C26_6 107(4) . . ? 
C25_6 C26_6 Cl26_6 120(5) . . ? 
C28_6 C27_6 Cl27_6 110.2(16) . . ? 
C27_6 C28_6 Cl28_6 111.6(16) . . ? 
C30_6 C29_6 Cl29_6 104(3) . . ? 
C29_6 C30_6 Cl30_6 108(3) . . ? 
C32_6 C31_6 Cl31_6 107(4) . . ? 
C31_6 C32_6 Cl32_6 107(4) . . ? 
C34_6 C33_6 Cl33_6 106.7(14) . . ? 
C33_6 C34_6 Cl34_6 105.2(14) . . ? 
C36_6 C35_6 Cl35_6 109.5(16) . . ? 
C35_6 C36_6 Cl36_6 110.8(17) . . ? 
C38_6 C37_6 Cl37_6 110.6(19) . . ? 
C37_6 C38_6 Cl38_6 111.6(18) . . ? 
C40_6 C39_6 Cl39_6 109.5(18) . . ? 
C39_6 C40_6 Cl40_6 110.5(18) . . ? 
C44_6 C43_6 Cl43_6 110.7(19) . . ? 
C43_6 C44_6 Cl44_6 109.3(19) . . ? 
C42_6 C41_6 Cl41_6 108.7(17) . . ? 
C41_6 C42_6 Cl42_6 110.6(18) . . ? 
 
_diffrn_measured_fraction_theta_max    1.56 
_diffrn_reflns_theta_full              42.35 
_diffrn_measured_fraction_theta_full   0.966 
_refine_diff_density_max    1.637 
_refine_diff_density_min   -0.805 
_refine_diff_density_rms    0.166 
