 
data_nd07 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C254 H244 Cl2 N38 O66' 
_chemical_formula_weight          4955.73 
 
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                    21.925(4) 
_cell_length_b                    27.301(5) 
_cell_length_c                    28.332(6) 
_cell_angle_alpha                 91.736(6) 
_cell_angle_beta                  106.690(5) 
_cell_angle_gamma                 97.015(5) 
_cell_volume                      16085(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     20440
_cell_measurement_theta_min       3.48 
_cell_measurement_theta_max       22.70 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.15 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.023 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              5192 
_exptl_absorpt_coefficient_mu     0.139 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9864 
_exptl_absorpt_correction_T_max   0.9909 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.84900 
_diffrn_radiation_type            'synchrotron'
_diffrn_radiation_source          'EMBL DESY X11' 
_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             182422 
_diffrn_reflns_av_R_equivalents   0.2547 
_diffrn_reflns_av_sigmaI/netI     0.1004 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          3.48 
_diffrn_reflns_theta_max          22.70 
_reflns_number_total              23921 
_reflns_number_gt                 20440 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'XDS (Kabsch, 2010' 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXD-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_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)+(0.2000P)²+65.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0086(7) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          23921 
_refine_ls_number_parameters      3304 
_refine_ls_number_restraints      3232 
_refine_ls_R_factor_all           0.1989 
_refine_ls_R_factor_gt            0.1861 
_refine_ls_wR_factor_ref          0.4513 
_refine_ls_wR_factor_gt           0.4393 
_refine_ls_goodness_of_fit_ref    1.121 
_refine_ls_restrained_S_all       1.109 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
 
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 0.4340(6) 0.2399(5) 0.2797(5) 0.098(3) Uani 1 1 d U . . 
H1A_1 H 0.4169 0.2649 0.2964 0.118 Uiso 1 1 calc R . . 
H1B_1 H 0.3998 0.2115 0.2670 0.118 Uiso 1 1 calc R . . 
N2_1 N 0.4916(5) 0.2228(3) 0.3158(4) 0.097(2) Uani 1 1 d U . . 
H2_1 H 0.5276 0.2240 0.3077 0.117 Uiso 1 1 calc R . . 
C3_1 C 0.4905(7) 0.2054(5) 0.3613(5) 0.099(3) Uani 1 1 d U . . 
O4_1 O 0.4398(4) 0.2014(3) 0.3757(3) 0.108(2) Uani 1 1 d U . . 
C5_1 C 0.5582(7) 0.1929(4) 0.3933(5) 0.100(3) Uani 1 1 d U . . 
N6_1 N 0.6053(5) 0.1928(3) 0.3706(4) 0.096(2) Uani 1 1 d U . . 
C7_1 C 0.6672(7) 0.1841(4) 0.4007(5) 0.103(3) Uani 1 1 d U . . 
C8_1 C 0.6802(7) 0.1751(5) 0.4527(5) 0.109(3) Uani 1 1 d U . . 
C9_1 C 0.6271(8) 0.1739(5) 0.4754(5) 0.122(3) Uani 1 1 d DU . . 
C10_1 C 0.5648(7) 0.1840(5) 0.4457(5) 0.111(3) Uani 1 1 d U . . 
H10_1 H 0.5300 0.1848 0.4592 0.133 Uiso 1 1 calc R . . 
O11_1 O 0.6404(5) 0.1651(4) 0.5260(4) 0.144(3) Uani 1 1 d DU . . 
C12_1 C 0.5889(9) 0.1634(8) 0.5488(6) 0.175(4) Uani 1 1 d DU . . 
H12A_1 H 0.5524 0.1391 0.5294 0.210 Uiso 1 1 calc R . . 
H12B_1 H 0.5739 0.1963 0.5477 0.210 Uiso 1 1 calc R . . 
C13_1 C 0.6085(11) 0.1496(8) 0.6021(7) 0.212(5) Uani 1 1 d DU . . 
H13_1 H 0.6542 0.1621 0.6207 0.254 Uiso 1 1 calc R . . 
C14_1 C 0.5612(11) 0.1564(8) 0.6306(8) 0.218(6) Uani 1 1 d DU . . 
H14A_1 H 0.5668 0.1911 0.6428 0.327 Uiso 1 1 calc R . . 
H14B_1 H 0.5688 0.1354 0.6587 0.327 Uiso 1 1 calc R . . 
H14C_1 H 0.5173 0.1470 0.6089 0.327 Uiso 1 1 calc R . . 
C15_1 C 0.5971(12) 0.0949(8) 0.5834(9) 0.246(7) Uani 1 1 d DU . . 
H15A_1 H 0.6257 0.0895 0.5633 0.369 Uiso 1 1 calc R . . 
H15B_1 H 0.5523 0.0861 0.5632 0.369 Uiso 1 1 calc R . . 
H15C_1 H 0.6060 0.0743 0.6116 0.369 Uiso 1 1 calc R . . 
C16_1 C 0.7182(7) 0.1848(4) 0.3764(6) 0.105(3) Uani 1 1 d U . . 
C17_1 C 0.7828(7) 0.1786(5) 0.4048(6) 0.114(3) Uani 1 1 d U . . 
H17_1 H 0.8165 0.1797 0.3899 0.136 Uiso 1 1 calc R . . 
C18_1 C 0.7940(7) 0.1706(5) 0.4561(6) 0.121(3) Uani 1 1 d U . . 
H18_1 H 0.8364 0.1667 0.4748 0.145 Uiso 1 1 calc R . . 
C19_1 C 0.7455(7) 0.1681(5) 0.4811(6) 0.119(3) Uani 1 1 d U . . 
H19_1 H 0.7554 0.1620 0.5151 0.142 Uiso 1 1 calc R . . 
N20_1 N 0.6985(5) 0.1903(3) 0.3233(4) 0.102(3) Uani 1 1 d U . . 
H20_1 H 0.6571 0.1912 0.3103 0.122 Uiso 1 1 calc R . . 
C21_1 C 0.7352(7) 0.1946(4) 0.2889(6) 0.105(3) Uani 1 1 d U . . 
O22_1 O 0.7969(4) 0.1988(3) 0.3013(4) 0.113(3) Uani 1 1 d U . . 
C23_1 C 0.6942(7) 0.1955(4) 0.2337(6) 0.103(3) Uani 1 1 d U . . 
N24_1 N 0.6294(5) 0.1827(3) 0.2225(4) 0.099(3) Uani 1 1 d U . . 
C25_1 C 0.5941(7) 0.1845(5) 0.1738(6) 0.104(3) Uani 1 1 d U . . 
C26_1 C 0.6214(7) 0.1987(5) 0.1347(6) 0.116(3) Uani 1 1 d U . . 
C27_1 C 0.6914(8) 0.2112(5) 0.1470(6) 0.124(3) Uani 1 1 d DU . . 
C28_1 C 0.7265(7) 0.2087(5) 0.1970(6) 0.114(3) Uani 1 1 d U . . 
H28_1 H 0.7721 0.2159 0.2066 0.137 Uiso 1 1 calc R . . 
O29_1 O 0.7166(5) 0.2249(4) 0.1080(4) 0.155(3) Uani 1 1 d DU . . 
C30_1 C 0.7868(8) 0.2393(9) 0.1208(7) 0.197(5) Uani 1 1 d DU . . 
H30A_1 H 0.8075 0.2128 0.1396 0.236 Uiso 1 1 calc R . . 
H30B_1 H 0.7980 0.2695 0.1435 0.236 Uiso 1 1 calc R . . 
C31_1 C 0.8174(13) 0.2495(11) 0.0785(8) 0.256(6) Uani 1 1 d DU . . 
H31_1 H 0.8643 0.2622 0.0881 0.308 Uiso 1 1 calc R . . 
C32_1 C 0.7712(13) 0.2805(9) 0.0445(11) 0.268(8) Uani 1 1 d DU . . 
H32A_1 H 0.7823 0.3153 0.0568 0.402 Uiso 1 1 calc R . . 
H32B_1 H 0.7270 0.2687 0.0440 0.402 Uiso 1 1 calc R . . 
H32C_1 H 0.7750 0.2771 0.0109 0.402 Uiso 1 1 calc R . . 
C33_1 C 0.7973(14) 0.1954(9) 0.0604(11) 0.278(8) Uani 1 1 d DU . . 
H33A_1 H 0.8227 0.1749 0.0841 0.418 Uiso 1 1 calc R . . 
H33B_1 H 0.8045 0.1902 0.0281 0.418 Uiso 1 1 calc R . . 
H33C_1 H 0.7516 0.1863 0.0572 0.418 Uiso 1 1 calc R . . 
C34_1 C 0.5211(7) 0.1693(5) 0.1608(5) 0.108(3) Uani 1 1 d U . . 
C35_1 C 0.4801(8) 0.1732(5) 0.1113(5) 0.117(3) Uani 1 1 d U . . 
H35_1 H 0.4350 0.1638 0.1035 0.140 Uiso 1 1 calc R . . 
C36_1 C 0.5099(8) 0.1924(5) 0.0720(6) 0.124(3) Uani 1 1 d U . . 
H36_1 H 0.4836 0.1974 0.0400 0.148 Uiso 1 1 calc R . . 
C37_1 C 0.5755(8) 0.2023(5) 0.0837(6) 0.123(3) Uani 1 1 d U . . 
H37_1 H 0.5935 0.2121 0.0582 0.148 Uiso 1 1 calc R . . 
N38_1 N 0.4979(5) 0.1499(4) 0.2004(4) 0.104(3) Uani 1 1 d U . . 
H38_1 H 0.5279 0.1499 0.2288 0.125 Uiso 1 1 calc R . . 
C39_1 C 0.4372(8) 0.1314(5) 0.2015(6) 0.109(3) Uani 1 1 d U . . 
O40_1 O 0.3849(5) 0.1325(3) 0.1662(4) 0.120(3) Uani 1 1 d U . . 
C41_1 C 0.4357(7) 0.1070(5) 0.2511(5) 0.106(3) Uani 1 1 d U . . 
N42_1 N 0.4939(5) 0.0942(4) 0.2794(4) 0.100(3) Uani 1 1 d U . . 
C43_1 C 0.4965(6) 0.0760(4) 0.3265(5) 0.098(3) Uani 1 1 d U . . 
C44_1 C 0.4418(6) 0.0728(5) 0.3468(5) 0.107(3) Uani 1 1 d U . . 
C45_1 C 0.3808(6) 0.0858(5) 0.3152(6) 0.113(3) Uani 1 1 d DU . . 
C46_1 C 0.3773(6) 0.1025(5) 0.2669(5) 0.108(3) Uani 1 1 d U . . 
H46_1 H 0.3380 0.1103 0.2458 0.130 Uiso 1 1 calc R . . 
O47_1 O 0.3289(4) 0.0822(4) 0.3347(4) 0.130(3) Uani 1 1 d DU . . 
C48_1 C 0.2682(6) 0.0997(7) 0.3056(6) 0.148(4) Uani 1 1 d DU . . 
H48A_1 H 0.2522 0.0811 0.2729 0.177 Uiso 1 1 calc R . . 
H48B_1 H 0.2769 0.1352 0.3002 0.177 Uiso 1 1 calc R . . 
C49_1 C 0.2172(7) 0.0922(7) 0.3325(6) 0.169(4) Uani 1 1 d DU . . 
H49_1 H 0.2091 0.0564 0.3384 0.203 Uiso 1 1 calc R . . 
C50_1 C 0.1541(7) 0.1091(7) 0.3035(6) 0.179(5) Uani 1 1 d DU . . 
H50A_1 H 0.1221 0.1021 0.3213 0.269 Uiso 1 1 calc R . . 
H50B_1 H 0.1386 0.0915 0.2708 0.269 Uiso 1 1 calc R . . 
H50C_1 H 0.1612 0.1448 0.2999 0.269 Uiso 1 1 calc R . . 
C51_1 C 0.2425(8) 0.1226(8) 0.3820(6) 0.186(5) Uani 1 1 d DU . . 
H51A_1 H 0.2105 0.1180 0.4001 0.279 Uiso 1 1 calc R . . 
H51B_1 H 0.2507 0.1577 0.3762 0.279 Uiso 1 1 calc R . . 
H51C_1 H 0.2825 0.1116 0.4014 0.279 Uiso 1 1 calc R . . 
C52_1 C 0.5585(6) 0.0625(4) 0.3546(5) 0.099(3) Uani 1 1 d U . . 
C53_1 C 0.5660(6) 0.0474(5) 0.4044(5) 0.107(3) Uani 1 1 d U . . 
H53_1 H 0.6062 0.0396 0.4239 0.128 Uiso 1 1 calc R . . 
C54_1 C 0.5117(7) 0.0441(5) 0.4242(6) 0.115(3) Uani 1 1 d U . . 
H54_1 H 0.5171 0.0330 0.4564 0.138 Uiso 1 1 calc R . . 
C55_1 C 0.4516(7) 0.0567(5) 0.3981(6) 0.114(3) Uani 1 1 d U . . 
H55_1 H 0.4176 0.0549 0.4128 0.136 Uiso 1 1 calc R . . 
N56_1 N 0.6065(5) 0.0643(3) 0.3294(4) 0.098(2) Uani 1 1 d U . . 
H56_1 H 0.5924 0.0695 0.2978 0.117 Uiso 1 1 calc R . . 
C57_1 C 0.6728(7) 0.0591(5) 0.3457(6) 0.100(3) Uani 1 1 d U . . 
O58_1 O 0.7031(4) 0.0508(3) 0.3895(4) 0.103(2) Uani 1 1 d U . . 
C59_1 C 0.7056(6) 0.0634(4) 0.3037(5) 0.097(3) Uani 1 1 d U . . 
N60_1 N 0.6638(5) 0.0601(3) 0.2550(4) 0.095(2) Uani 1 1 d U . . 
C61_1 C 0.6919(6) 0.0649(4) 0.2160(5) 0.101(3) Uani 1 1 d U . . 
C62_1 C 0.7626(6) 0.0758(4) 0.2243(5) 0.098(3) Uani 1 1 d U . . 
C63_1 C 0.8040(6) 0.0807(4) 0.2762(5) 0.100(3) Uani 1 1 d DU . . 
C64_1 C 0.7748(6) 0.0733(4) 0.3158(5) 0.099(3) Uani 1 1 d U . . 
H64_1 H 0.8007 0.0749 0.3492 0.119 Uiso 1 1 calc R . . 
O65_1 O 0.8702(4) 0.0918(3) 0.2827(4) 0.109(2) Uani 1 1 d DU . . 
C66_1 C 0.9142(5) 0.1013(5) 0.3327(5) 0.117(3) Uani 1 1 d DU . . 
H66A_1 H 0.9160 0.0703 0.3500 0.141 Uiso 1 1 calc R . . 
H66B_1 H 0.8988 0.1257 0.3516 0.141 Uiso 1 1 calc R . . 
C67_1 C 0.9827(6) 0.1218(5) 0.3296(6) 0.129(3) Uani 1 1 d DU . . 
H67_1 H 0.9971 0.0973 0.3096 0.155 Uiso 1 1 calc R . . 
C68_1 C 0.9832(7) 0.1711(5) 0.3059(6) 0.146(4) Uani 1 1 d DU . . 
H68A_1 H 0.9526 0.1671 0.2727 0.219 Uiso 1 1 calc R . . 
H68B_1 H 1.0264 0.1824 0.3037 0.219 Uiso 1 1 calc R . . 
H68C_1 H 0.9707 0.1957 0.3260 0.219 Uiso 1 1 calc R . . 
C69_1 C 1.0305(6) 0.1294(5) 0.3818(5) 0.141(4) Uani 1 1 d DU . . 
H69A_1 H 1.0312 0.0979 0.3975 0.212 Uiso 1 1 calc R . . 
H69B_1 H 1.0171 0.1538 0.4015 0.212 Uiso 1 1 calc R . . 
H69C_1 H 1.0735 0.1413 0.3797 0.212 Uiso 1 1 calc R . . 
C70_1 C 0.6530(7) 0.0582(5) 0.1630(6) 0.111(3) Uani 1 1 d U . . 
C71_1 C 0.6792(7) 0.0629(5) 0.1243(6) 0.114(3) Uani 1 1 d U . . 
H71_1 H 0.6520 0.0590 0.0913 0.136 Uiso 1 1 calc R . . 
C72_1 C 0.7484(7) 0.0740(5) 0.1340(6) 0.113(3) Uani 1 1 d U . . 
H72_1 H 0.7661 0.0763 0.1071 0.136 Uiso 1 1 calc R . . 
C73_1 C 0.7891(7) 0.0812(5) 0.1825(6) 0.107(3) Uani 1 1 d U . . 
H73_1 H 0.8341 0.0897 0.1883 0.129 Uiso 1 1 calc R . . 
N74_1 N 0.5797(7) 0.0436(5) 0.1514(6) 0.142(3) Uani 1 1 d U . . 
O75_1 O 0.5481(6) 0.0560(5) 0.1774(5) 0.162(4) Uani 1 1 d U . . 
O76_1 O 0.5522(6) 0.0121(5) 0.1149(5) 0.181(4) Uani 1 1 d U . . 
C101_2 C 0.6139(6) 0.3146(4) 0.2132(4) 0.095(3) Uani 1 1 d U . . 
H10A_2 H 0.6309 0.2897 0.1962 0.114 Uiso 1 1 calc R . . 
H10B_2 H 0.6220 0.3470 0.1998 0.114 Uiso 1 1 calc R . . 
N102_2 N 0.6469(5) 0.3177(3) 0.2676(4) 0.095(2) Uani 1 1 d U . . 
H102_2 H 0.6224 0.3165 0.2873 0.115 Uiso 1 1 calc R . . 
C103_2 C 0.7142(6) 0.3223(4) 0.2902(5) 0.093(3) Uani 1 1 d U . . 
O104_2 O 0.7549(4) 0.3257(3) 0.2650(3) 0.101(2) Uani 1 1 d U . . 
C105_2 C 0.7331(6) 0.3194(4) 0.3481(5) 0.094(3) Uani 1 1 d U . . 
N106_2 N 0.6850(5) 0.3201(3) 0.3701(4) 0.092(2) Uani 1 1 d U . . 
C107_2 C 0.7013(6) 0.3152(4) 0.4220(5) 0.093(3) Uani 1 1 d U . . 
C108_2 C 0.7661(6) 0.3102(4) 0.4512(5) 0.096(3) Uani 1 1 d U . . 
C109_2 C 0.8158(6) 0.3109(5) 0.4266(5) 0.102(3) Uani 1 1 d DU . . 
C110_2 C 0.7998(6) 0.3156(4) 0.3748(5) 0.097(3) Uani 1 1 d U . . 
H110_2 H 0.8316 0.3163 0.3580 0.117 Uiso 1 1 calc R . . 
O111_2 O 0.8781(4) 0.3055(3) 0.4549(3) 0.115(2) Uani 1 1 d DU . . 
C112_2 C 0.9300(6) 0.3032(6) 0.4309(5) 0.122(3) Uani 1 1 d DU . . 
H11A_2 H 0.9386 0.3354 0.4172 0.146 Uiso 1 1 calc R . . 
H11B_2 H 0.9154 0.2776 0.4031 0.146 Uiso 1 1 calc R . . 
C113_2 C 0.9925(6) 0.2913(5) 0.4675(6) 0.132(3) Uani 1 1 d DU . . 
H113_2 H 1.0054 0.3171 0.4956 0.159 Uiso 1 1 calc R . . 
C114_2 C 1.0470(7) 0.2938(6) 0.4437(6) 0.140(4) Uani 1 1 d DU . . 
H11C_2 H 1.0541 0.3268 0.4320 0.210 Uiso 1 1 calc R . . 
H11D_2 H 1.0356 0.2690 0.4157 0.210 Uiso 1 1 calc R . . 
H11E_2 H 1.0864 0.2871 0.4681 0.210 Uiso 1 1 calc R . . 
C115_2 C 0.9821(7) 0.2411(5) 0.4885(6) 0.131(4) Uani 1 1 d DU . . 
H11F_2 H 0.9472 0.2406 0.5038 0.196 Uiso 1 1 calc R . . 
H11G_2 H 1.0217 0.2355 0.5134 0.196 Uiso 1 1 calc R . . 
H11H_2 H 0.9706 0.2149 0.4619 0.196 Uiso 1 1 calc R . . 
C116_2 C 0.6494(6) 0.3156(4) 0.4461(5) 0.095(3) Uani 1 1 d U . . 
C117_2 C 0.6616(6) 0.3089(4) 0.4976(5) 0.101(3) Uani 1 1 d U . . 
H117_2 H 0.6279 0.3084 0.5126 0.122 Uiso 1 1 calc R . . 
C118_2 C 0.7259(7) 0.3028(4) 0.5268(5) 0.108(3) Uani 1 1 d U . . 
H118_2 H 0.7342 0.2985 0.5611 0.129 Uiso 1 1 calc R . . 
C119_2 C 0.7786(7) 0.3031(4) 0.5045(5) 0.107(3) Uani 1 1 d U . . 
H119_2 H 0.8204 0.2987 0.5241 0.128 Uiso 1 1 calc R . . 
N120_2 N 0.5875(5) 0.3246(3) 0.4144(4) 0.097(2) Uani 1 1 d U . . 
H120_2 H 0.5873 0.3308 0.3841 0.116 Uiso 1 1 calc R . . 
C121_2 C 0.5278(6) 0.3252(4) 0.4235(5) 0.098(3) Uani 1 1 d U . . 
O122_2 O 0.5165(4) 0.3140(3) 0.4640(3) 0.103(2) Uani 1 1 d U . . 
C123_2 C 0.4741(6) 0.3412(5) 0.3794(5) 0.101(3) Uani 1 1 d U . . 
N124_2 N 0.4935(5) 0.3640(3) 0.3413(4) 0.096(2) Uani 1 1 d U . . 
C125_2 C 0.4456(7) 0.3769(5) 0.2996(5) 0.105(3) Uani 1 1 d U . . 
C126_2 C 0.3755(7) 0.3641(5) 0.2946(6) 0.115(3) Uani 1 1 d U . . 
C127_2 C 0.3570(6) 0.3419(5) 0.3364(6) 0.119(3) Uani 1 1 d DU . . 
C128_2 C 0.4051(7) 0.3306(5) 0.3763(6) 0.112(3) Uani 1 1 d U . . 
H128_2 H 0.3936 0.3154 0.4029 0.135 Uiso 1 1 calc R . . 
O129_2 O 0.2912(4) 0.3325(4) 0.3302(4) 0.138(3) Uani 1 1 d DU . . 
C130_2 C 0.2689(7) 0.3085(7) 0.3688(6) 0.166(4) Uani 1 1 d DU . . 
H13A_2 H 0.2832 0.3300 0.3998 0.199 Uiso 1 1 calc R . . 
H13B_2 H 0.2862 0.2767 0.3754 0.199 Uiso 1 1 calc R . . 
C131_2 C 0.1922(8) 0.2992(8) 0.3489(8) 0.198(5) Uani 1 1 d DU . . 
H131_2 H 0.1784 0.2842 0.3142 0.238 Uiso 1 1 calc R . . 
C132_2 C 0.1671(10) 0.2647(7) 0.3811(9) 0.221(6) Uani 1 1 d DU . . 
H13C_2 H 0.1832 0.2330 0.3796 0.332 Uiso 1 1 calc R . . 
H13D_2 H 0.1200 0.2595 0.3695 0.332 Uiso 1 1 calc R . . 
H13E_2 H 0.1815 0.2791 0.4153 0.332 Uiso 1 1 calc R . . 
C133_2 C 0.1691(9) 0.3491(7) 0.3500(8) 0.199(6) Uani 1 1 d DU . . 
H13F_2 H 0.1862 0.3705 0.3282 0.298 Uiso 1 1 calc R . . 
H13G_2 H 0.1842 0.3643 0.3838 0.298 Uiso 1 1 calc R . . 
H13H_2 H 0.1221 0.3449 0.3386 0.298 Uiso 1 1 calc R . . 
C134_2 C 0.4662(7) 0.4014(5) 0.2604(5) 0.104(3) Uani 1 1 d U . . 
C135_2 C 0.4210(7) 0.4119(5) 0.2172(6) 0.118(3) Uani 1 1 d U . . 
H135_2 H 0.4349 0.4275 0.1918 0.142 Uiso 1 1 calc R . . 
C136_2 C 0.3521(7) 0.3988(6) 0.2110(6) 0.133(4) Uani 1 1 d U . . 
H136_2 H 0.3217 0.4056 0.1814 0.159 Uiso 1 1 calc R . . 
C137_2 C 0.3300(7) 0.3758(6) 0.2495(6) 0.129(4) Uani 1 1 d U . . 
H137_2 H 0.2852 0.3683 0.2452 0.155 Uiso 1 1 calc R . . 
N138_2 N 0.5368(5) 0.4155(3) 0.2731(4) 0.102(3) Uani 1 1 d U . . 
H138_2 H 0.5585 0.4133 0.3042 0.122 Uiso 1 1 calc R . . 
C139_2 C 0.5738(7) 0.4322(5) 0.2413(6) 0.102(3) Uani 1 1 d U . . 
O140_2 O 0.5510(4) 0.4387(3) 0.1951(3) 0.108(2) Uani 1 1 d U . . 
C141_2 C 0.6483(6) 0.4403(4) 0.2688(5) 0.095(3) Uani 1 1 d U . . 
N142_2 N 0.6652(5) 0.4404(3) 0.3188(4) 0.097(2) Uani 1 1 d U . . 
C143_2 C 0.7342(7) 0.4450(4) 0.3443(5) 0.100(3) Uani 1 1 d U . . 
C144_2 C 0.7814(6) 0.4474(4) 0.3166(5) 0.100(3) Uani 1 1 d U . . 
C145_2 C 0.7605(6) 0.4485(4) 0.2626(5) 0.095(3) Uani 1 1 d DU . . 
C146_2 C 0.6946(6) 0.4452(4) 0.2407(5) 0.097(3) Uani 1 1 d U . . 
H146_2 H 0.6790 0.4462 0.2059 0.116 Uiso 1 1 calc R . . 
O147_2 O 0.8066(4) 0.4504(3) 0.2383(3) 0.106(2) Uani 1 1 d DU . . 
C148_2 C 0.7872(6) 0.4495(5) 0.1844(5) 0.118(3) Uani 1 1 d DU . . 
H14A_2 H 0.7637 0.4779 0.1736 0.142 Uiso 1 1 calc R . . 
H14B_2 H 0.7577 0.4187 0.1705 0.142 Uiso 1 1 calc R . . 
C149_2 C 0.8464(7) 0.4523(5) 0.1643(5) 0.134(3) Uani 1 1 d DU . . 
H149_2 H 0.8803 0.4785 0.1848 0.161 Uiso 1 1 calc R . . 
C150_2 C 0.8734(8) 0.4017(5) 0.1705(6) 0.142(4) Uani 1 1 d DU . . 
H15A_2 H 0.8821 0.3934 0.2050 0.213 Uiso 1 1 calc R . . 
H15B_2 H 0.9134 0.4043 0.1612 0.213 Uiso 1 1 calc R . . 
H15C_2 H 0.8418 0.3758 0.1492 0.213 Uiso 1 1 calc R . . 
C151_2 C 0.8329(8) 0.4639(5) 0.1101(5) 0.141(4) Uani 1 1 d DU . . 
H15D_2 H 0.8145 0.4949 0.1052 0.212 Uiso 1 1 calc R . . 
H15E_2 H 0.8025 0.4370 0.0892 0.212 Uiso 1 1 calc R . . 
H15F_2 H 0.8731 0.4671 0.1012 0.212 Uiso 1 1 calc R . . 
C152_2 C 0.7538(6) 0.4471(4) 0.3988(5) 0.098(3) Uani 1 1 d U . . 
C153_2 C 0.8204(6) 0.4483(5) 0.4256(5) 0.107(3) Uani 1 1 d U . . 
H153_2 H 0.8332 0.4483 0.4606 0.128 Uiso 1 1 calc R . . 
C154_2 C 0.8681(7) 0.4496(5) 0.3989(6) 0.110(3) Uani 1 1 d U . . 
H154_2 H 0.9121 0.4503 0.4168 0.132 Uiso 1 1 calc R . . 
C155_2 C 0.8507(6) 0.4500(4) 0.3472(5) 0.105(3) Uani 1 1 d U . . 
H155_2 H 0.8834 0.4520 0.3312 0.126 Uiso 1 1 calc R . . 
N156_2 N 0.7003(5) 0.4466(3) 0.4213(4) 0.100(3) Uani 1 1 d U . . 
H156_2 H 0.6621 0.4480 0.4006 0.119 Uiso 1 1 calc R . . 
C157_2 C 0.7029(7) 0.4441(5) 0.4723(6) 0.112(3) Uani 1 1 d DU . . 
O158_2 O 0.7544(5) 0.4430(4) 0.5075(4) 0.124(3) Uani 1 1 d U . . 
C159_2 C 0.6361(7) 0.4431(5) 0.4796(6) 0.111(3) Uani 1 1 d DU . . 
N160_2 N 0.5882(6) 0.4576(4) 0.4417(4) 0.107(3) Uani 1 1 d U . . 
C161_2 C 0.5247(7) 0.4558(5) 0.4470(5) 0.110(3) Uani 1 1 d U . . 
C162_2 C 0.5096(7) 0.4347(5) 0.4928(6) 0.114(3) Uani 1 1 d U . . 
C163_2 C 0.5636(8) 0.4192(5) 0.5312(6) 0.121(3) Uani 1 1 d DU . . 
C164_2 C 0.6272(7) 0.4256(5) 0.5269(5) 0.117(3) Uani 1 1 d U . . 
H164_2 H 0.6627 0.4191 0.5533 0.140 Uiso 1 1 calc R . . 
O165_2 O 0.5460(6) 0.3995(4) 0.5718(4) 0.142(3) Uani 1 1 d DU . . 
C166_2 C 0.5956(9) 0.3823(7) 0.6113(7) 0.176(4) Uani 1 1 d DU . . 
H16A_2 H 0.6198 0.4113 0.6336 0.211 Uiso 1 1 calc R . . 
H16B_2 H 0.6261 0.3683 0.5966 0.211 Uiso 1 1 calc R . . 
C167_2 C 0.5718(11) 0.3427(8) 0.6432(9) 0.219(5) Uani 1 1 d DU . . 
H167_2 H 0.6089 0.3302 0.6670 0.263 Uiso 1 1 calc R . . 
C168_2 C 0.5270(12) 0.3004(8) 0.6096(8) 0.235(7) Uani 1 1 d DU . . 
H16C_2 H 0.5517 0.2815 0.5936 0.352 Uiso 1 1 calc R . . 
H16D_2 H 0.4938 0.3139 0.5843 0.352 Uiso 1 1 calc R . . 
H16E_2 H 0.5066 0.2787 0.6292 0.352 Uiso 1 1 calc R . . 
C169_2 C 0.5345(12) 0.3693(8) 0.6697(8) 0.227(6) Uani 1 1 d DU . . 
H16F_2 H 0.5615 0.3990 0.6881 0.341 Uiso 1 1 calc R . . 
H16G_2 H 0.5208 0.3476 0.6927 0.341 Uiso 1 1 calc R . . 
H16H_2 H 0.4965 0.3789 0.6457 0.341 Uiso 1 1 calc R . . 
C170_2 C 0.4720(7) 0.4728(5) 0.4097(6) 0.111(3) Uani 1 1 d U . . 
C171_2 C 0.4081(7) 0.4652(5) 0.4125(6) 0.121(3) Uani 1 1 d U . . 
H171_2 H 0.3741 0.4752 0.3869 0.145 Uiso 1 1 calc R . . 
C172_2 C 0.3946(8) 0.4418(5) 0.4553(6) 0.121(3) Uani 1 1 d U . . 
H172_2 H 0.3515 0.4356 0.4565 0.145 Uiso 1 1 calc R . . 
C173_2 C 0.4423(8) 0.4290(5) 0.4928(6) 0.119(3) Uani 1 1 d U . . 
H173_2 H 0.4318 0.4157 0.5205 0.143 Uiso 1 1 calc R . . 
N174_2 N 0.4853(7) 0.4992(5) 0.3655(5) 0.120(3) Uani 1 1 d U . . 
O175_2 O 0.4431(5) 0.4954(4) 0.3254(4) 0.129(3) Uani 1 1 d U . . 
O176_2 O 0.5383(5) 0.5284(4) 0.3745(4) 0.126(3) Uani 1 1 d U . . 
C201_3 C 0.1246(6) 0.2381(5) -0.0833(5) 0.096(3) Uani 1 1 d U . . 
H20A_3 H 0.0930 0.2102 -0.0800 0.115 Uiso 1 1 calc R . . 
H20B_3 H 0.1230 0.2662 -0.0610 0.115 Uiso 1 1 calc R . . 
N202_3 N 0.1068(5) 0.2527(3) -0.1354(4) 0.094(2) Uani 1 1 d U . . 
H202_3 H 0.1360 0.2524 -0.1511 0.112 Uiso 1 1 calc R . . 
C203_3 C 0.0489(7) 0.2665(5) -0.1607(5) 0.101(3) Uani 1 1 d U . . 
O204_3 O 0.0017(4) 0.2674(3) -0.1415(3) 0.116(3) Uani 1 1 d U . . 
C205_3 C 0.0427(6) 0.2783(4) -0.2153(5) 0.099(3) Uani 1 1 d U . . 
N206_3 N 0.0990(5) 0.2843(3) -0.2274(4) 0.098(3) Uani 1 1 d U . . 
C207_3 C 0.0951(7) 0.2926(4) -0.2779(5) 0.107(3) Uani 1 1 d U . . 
C208_3 C 0.0321(7) 0.2944(5) -0.3162(6) 0.116(3) Uani 1 1 d U . . 
C209_3 C -0.0260(7) 0.2884(5) -0.3007(6) 0.122(3) Uani 1 1 d DU . . 
C210_3 C -0.0199(7) 0.2805(5) -0.2496(5) 0.109(3) Uani 1 1 d U . . 
H210_3 H -0.0571 0.2768 -0.2385 0.131 Uiso 1 1 calc R . . 
O211_3 O -0.0832(5) 0.2903(4) -0.3383(4) 0.145(3) Uani 1 1 d DU . . 
C212_3 C -0.1416(8) 0.2910(7) -0.3236(7) 0.174(5) Uani 1 1 d DU . . 
H21A_3 H -0.1714 0.3084 -0.3484 0.209 Uiso 1 1 calc R . . 
H21B_3 H -0.1302 0.3110 -0.2918 0.209 Uiso 1 1 calc R . . 
C213_3 C -0.1773(9) 0.2420(7) -0.3178(8) 0.200(5) Uani 1 1 d DU . . 
H213_3 H -0.1512 0.2243 -0.2904 0.240 Uiso 1 1 calc R . . 
C214_3 C -0.1974(10) 0.2099(8) -0.3689(7) 0.205(6) Uani 1 1 d DU . . 
H21C_3 H -0.2201 0.1776 -0.3654 0.307 Uiso 1 1 calc R . . 
H21D_3 H -0.1588 0.2052 -0.3784 0.307 Uiso 1 1 calc R . . 
H21E_3 H -0.2257 0.2271 -0.3943 0.307 Uiso 1 1 calc R . . 
C215_3 C -0.2428(10) 0.2510(9) -0.3093(8) 0.219(7) Uani 1 1 d DU . . 
H21F_3 H -0.2345 0.2701 -0.2777 0.329 Uiso 1 1 calc R . . 
H21G_3 H -0.2684 0.2191 -0.3087 0.329 Uiso 1 1 calc R . . 
H21H_3 H -0.2665 0.2694 -0.3361 0.329 Uiso 1 1 calc R . . 
C216_3 C 0.1568(7) 0.2994(5) -0.2912(5) 0.108(3) Uani 1 1 d U . . 
C217_3 C 0.1534(7) 0.3046(5) -0.3432(5) 0.118(3) Uani 1 1 d U . . 
H217_3 H 0.1917 0.3073 -0.3528 0.141 Uiso 1 1 calc R . . 
C218_3 C 0.0923(8) 0.3059(5) -0.3802(6) 0.127(4) Uani 1 1 d U . . 
H218_3 H 0.0914 0.3096 -0.4136 0.153 Uiso 1 1 calc R . . 
C219_3 C 0.0331(8) 0.3016(5) -0.3676(6) 0.125(4) Uani 1 1 d U . . 
H219_3 H -0.0060 0.3035 -0.3925 0.150 Uiso 1 1 calc R . . 
N220_3 N 0.2163(5) 0.3004(3) -0.2506(4) 0.101(3) Uani 1 1 d U . . 
H220_3 H 0.2106 0.2974 -0.2212 0.121 Uiso 1 1 calc R . . 
C221_3 C 0.2793(7) 0.3054(4) -0.2506(5) 0.099(3) Uani 1 1 d U . . 
O222_3 O 0.2964(4) 0.3059(3) -0.2915(3) 0.111(2) Uani 1 1 d U . . 
C223_3 C 0.3293(7) 0.3086(4) -0.1986(5) 0.102(3) Uani 1 1 d U . . 
N224_3 N 0.3082(5) 0.3193(3) -0.1588(4) 0.101(3) Uani 1 1 d U . . 
C225_3 C 0.3538(7) 0.3191(5) -0.1108(5) 0.105(3) Uani 1 1 d U . . 
C226_3 C 0.4203(7) 0.3092(5) -0.1033(6) 0.114(3) Uani 1 1 d U . . 
C227_3 C 0.4402(7) 0.2998(5) -0.1480(6) 0.119(3) Uani 1 1 d DU . . 
C228_3 C 0.3964(7) 0.2998(5) -0.1947(6) 0.111(3) Uani 1 1 d U . . 
H228_3 H 0.4090 0.2943 -0.2236 0.133 Uiso 1 1 calc R . . 
O229_3 O 0.5043(5) 0.2918(4) -0.1389(4) 0.144(3) Uani 1 1 d DU . . 
C230_3 C 0.5287(8) 0.2816(8) -0.1804(7) 0.180(4) Uani 1 1 d DU . . 
H23A_3 H 0.5264 0.3110 -0.2002 0.216 Uiso 1 1 calc R . . 
H23B_3 H 0.4996 0.2538 -0.2016 0.216 Uiso 1 1 calc R . . 
C231_3 C 0.5968(9) 0.2690(9) -0.1681(9) 0.219(5) Uani 1 1 d DU . . 
H231_3 H 0.6063 0.2445 -0.1424 0.262 Uiso 1 1 calc R . . 
C232_3 C 0.6190(10) 0.2569(9) -0.2142(8) 0.225(6) Uani 1 1 d DU . . 
H23C_3 H 0.5994 0.2235 -0.2284 0.338 Uiso 1 1 calc R . . 
H23D_3 H 0.6660 0.2586 -0.2042 0.338 Uiso 1 1 calc R . . 
H23E_3 H 0.6058 0.2809 -0.2388 0.338 Uiso 1 1 calc R . . 
C233_3 C 0.6274(11) 0.3214(8) -0.1494(9) 0.241(7) Uani 1 1 d DU . . 
H23F_3 H 0.6145 0.3311 -0.1205 0.362 Uiso 1 1 calc R . . 
H23G_3 H 0.6133 0.3439 -0.1755 0.362 Uiso 1 1 calc R . . 
H23H_3 H 0.6743 0.3231 -0.1402 0.362 Uiso 1 1 calc R . . 
C234_3 C 0.3306(7) 0.3312(5) -0.0667(5) 0.106(3) Uani 1 1 d U . . 
C235_3 C 0.3718(7) 0.3283(5) -0.0185(6) 0.114(3) Uani 1 1 d U . . 
H235_3 H 0.3566 0.3345 0.0090 0.137 Uiso 1 1 calc R . . 
C236_3 C 0.4365(7) 0.3162(5) -0.0099(6) 0.124(4) Uani 1 1 d U . . 
H236_3 H 0.4630 0.3149 0.0230 0.149 Uiso 1 1 calc R . . 
C237_3 C 0.4613(7) 0.3061(5) -0.0509(6) 0.123(3) Uani 1 1 d U . . 
H237_3 H 0.5034 0.2975 -0.0448 0.147 Uiso 1 1 calc R . . 
N238_3 N 0.2666(5) 0.3469(4) -0.0791(4) 0.104(3) Uani 1 1 d U . . 
H238_3 H 0.2476 0.3482 -0.1108 0.125 Uiso 1 1 calc R . . 
C239_3 C 0.2315(7) 0.3601(5) -0.0478(6) 0.111(3) Uani 1 1 d U . . 
O240_3 O 0.2510(5) 0.3570(3) 0.0000(4) 0.125(3) Uani 1 1 d U . . 
C241_3 C 0.1663(7) 0.3762(5) -0.0741(6) 0.113(3) Uani 1 1 d U . . 
N242_3 N 0.1570(5) 0.3869(4) -0.1224(4) 0.106(3) Uani 1 1 d U . . 
C243_3 C 0.0947(7) 0.3999(5) -0.1483(6) 0.108(3) Uani 1 1 d U . . 
C244_3 C 0.0431(7) 0.4011(5) -0.1264(6) 0.122(3) Uani 1 1 d U . . 
C245_3 C 0.0553(8) 0.3910(6) -0.0748(7) 0.137(3) Uani 1 1 d DU . . 
C246_3 C 0.1188(8) 0.3785(5) -0.0463(6) 0.125(3) Uani 1 1 d U . . 
H246_3 H 0.1285 0.3724 -0.0123 0.150 Uiso 1 1 calc R . . 
O247_3 O 0.0066(6) 0.3956(5) -0.0536(5) 0.172(3) Uani 1 1 d DU . . 
C248_3 C 0.0162(10) 0.3867(9) -0.0012(7) 0.207(5) Uani 1 1 d DU . . 
H24A_3 H 0.0513 0.4111 0.0197 0.248 Uiso 1 1 calc R . . 
H24B_3 H 0.0281 0.3532 0.0052 0.248 Uiso 1 1 calc R . . 
C249_3 C -0.0484(12) 0.3916(10) 0.0114(9) 0.246(6) Uani 1 1 d DU . . 
H249_3 H -0.0860 0.3696 -0.0110 0.295 Uiso 1 1 calc R . . 
C250_3 C -0.0358(13) 0.3801(10) 0.0658(9) 0.262(7) Uani 1 1 d DU . . 
H25A_3 H -0.0304 0.3451 0.0691 0.392 Uiso 1 1 calc R . . 
H25B_3 H -0.0723 0.3869 0.0771 0.392 Uiso 1 1 calc R . . 
H25C_3 H 0.0034 0.4008 0.0858 0.392 Uiso 1 1 calc R . . 
C251_3 C -0.0571(14) 0.4468(10) 0.0091(9) 0.266(7) Uani 1 1 d DU . . 
H25D_3 H -0.0600 0.4570 -0.0242 0.399 Uiso 1 1 calc R . . 
H25E_3 H -0.0202 0.4666 0.0329 0.399 Uiso 1 1 calc R . . 
H25F_3 H -0.0966 0.4518 0.0171 0.399 Uiso 1 1 calc R . . 
C252_3 C 0.0865(7) 0.4107(5) -0.2000(6) 0.109(3) Uani 1 1 d U . . 
C253_3 C 0.0249(7) 0.4203(5) -0.2314(6) 0.123(3) Uani 1 1 d U . . 
H253_3 H 0.0185 0.4253 -0.2654 0.147 Uiso 1 1 calc R . . 
C254_3 C -0.0284(8) 0.4221(5) -0.2082(7) 0.132(4) Uani 1 1 d U . . 
H254_3 H -0.0688 0.4297 -0.2277 0.158 Uiso 1 1 calc R . . 
C255_3 C -0.0199(8) 0.4126(5) -0.1573(6) 0.131(4) Uani 1 1 d U . . 
H255_3 H -0.0545 0.4137 -0.1435 0.157 Uiso 1 1 calc R . . 
N256_3 N 0.1431(5) 0.4140(3) -0.2171(4) 0.105(3) Uani 1 1 d U . . 
H256_3 H 0.1784 0.4092 -0.1944 0.127 Uiso 1 1 calc R . . 
C257_3 C 0.1516(7) 0.4237(5) -0.2645(6) 0.108(3) Uani 1 1 d DU . . 
O258_3 O 0.1056(5) 0.4285(3) -0.3021(4) 0.121(3) Uani 1 1 d U . . 
C259_3 C 0.2223(6) 0.4278(4) -0.2644(6) 0.104(3) Uani 1 1 d DU . . 
N260_3 N 0.2698(6) 0.4308(3) -0.2187(4) 0.105(3) Uani 1 1 d U . . 
C261_3 C 0.3368(7) 0.4345(4) -0.2187(5) 0.103(3) Uani 1 1 d U . . 
C262_3 C 0.3533(7) 0.4323(4) -0.2649(6) 0.108(3) Uani 1 1 d U . . 
C263_3 C 0.3011(8) 0.4280(5) -0.3119(5) 0.108(3) Uani 1 1 d DU . . 
C264_3 C 0.2376(7) 0.4274(4) -0.3122(5) 0.108(3) Uani 1 1 d U . . 
H264_3 H 0.2045 0.4268 -0.3424 0.130 Uiso 1 1 calc R . . 
O265_3 O 0.3213(5) 0.4242(3) -0.3548(4) 0.127(3) Uani 1 1 d DU . . 
C266_3 C 0.2716(7) 0.4142(6) -0.4020(5) 0.138(4) Uani 1 1 d DU . . 
H26A_3 H 0.2523 0.4445 -0.4122 0.166 Uiso 1 1 calc R . . 
H26B_3 H 0.2372 0.3883 -0.3992 0.166 Uiso 1 1 calc R . . 
C267_3 C 0.3032(8) 0.3965(6) -0.4404(6) 0.160(4) Uani 1 1 d DU . . 
H267_3 H 0.3371 0.4232 -0.4435 0.192 Uiso 1 1 calc R . . 
C268_3 C 0.3330(8) 0.3485(7) -0.4277(6) 0.174(5) Uani 1 1 d DU . . 
H26C_3 H 0.3677 0.3543 -0.3965 0.261 Uiso 1 1 calc R . . 
H26D_3 H 0.3505 0.3382 -0.4541 0.261 Uiso 1 1 calc R . . 
H26E_3 H 0.2999 0.3223 -0.4245 0.261 Uiso 1 1 calc R . . 
C269_3 C 0.2508(8) 0.3858(7) -0.4903(6) 0.176(5) Uani 1 1 d DU . . 
H26F_3 H 0.2323 0.4161 -0.5004 0.265 Uiso 1 1 calc R . . 
H26G_3 H 0.2170 0.3602 -0.4871 0.265 Uiso 1 1 calc R . . 
H26H_3 H 0.2697 0.3741 -0.5153 0.265 Uiso 1 1 calc R . . 
C270_3 C 0.3883(7) 0.4403(5) -0.1709(6) 0.112(3) Uani 1 1 d U . . 
C271_3 C 0.4531(7) 0.4406(5) -0.1704(6) 0.115(3) Uani 1 1 d U . . 
H271_3 H 0.4859 0.4438 -0.1398 0.137 Uiso 1 1 calc R . . 
C272_3 C 0.4702(8) 0.4361(5) -0.2163(6) 0.120(3) Uani 1 1 d U . . 
H272_3 H 0.5138 0.4351 -0.2152 0.144 Uiso 1 1 calc R . . 
C273_3 C 0.4230(7) 0.4332(5) -0.2620(6) 0.116(3) Uani 1 1 d U . . 
H273_3 H 0.4352 0.4318 -0.2916 0.139 Uiso 1 1 calc R . . 
N274_3 N 0.3766(7) 0.4489(5) -0.1220(5) 0.123(3) Uani 1 1 d U . . 
O275_3 O 0.4145(5) 0.4352(4) -0.0825(4) 0.134(3) Uani 1 1 d U . . 
O276_3 O 0.3293(5) 0.4706(4) -0.1213(4) 0.139(3) Uani 1 1 d U . . 
C301_4 C 0.3093(6) 0.1874(5) -0.1380(5) 0.098(3) Uani 1 1 d U . . 
H30A_4 H 0.3410 0.2158 -0.1398 0.118 Uiso 1 1 calc R . . 
H30B_4 H 0.3315 0.1576 -0.1323 0.118 Uiso 1 1 calc R . . 
N302_4 N 0.2553(5) 0.1793(3) -0.1859(4) 0.097(2) Uani 1 1 d U . . 
H302_4 H 0.2156 0.1749 -0.1841 0.116 Uiso 1 1 calc R . . 
C303_4 C 0.2637(7) 0.1782(4) -0.2316(5) 0.097(3) Uani 1 1 d U . . 
O304_4 O 0.3195(4) 0.1835(3) -0.2394(3) 0.103(2) Uani 1 1 d U . . 
C305_4 C 0.1982(7) 0.1735(4) -0.2755(5) 0.101(3) Uani 1 1 d U . . 
N306_4 N 0.1432(5) 0.1645(3) -0.2624(4) 0.098(2) Uani 1 1 d U . . 
C307_4 C 0.0841(7) 0.1606(4) -0.3013(5) 0.103(3) Uani 1 1 d U . . 
C308_4 C 0.0824(8) 0.1677(5) -0.3520(6) 0.117(3) Uani 1 1 d U . . 
C309_4 C 0.1424(8) 0.1758(5) -0.3646(5) 0.127(3) Uani 1 1 d DU . . 
C310_4 C 0.2020(7) 0.1788(5) -0.3267(5) 0.113(3) Uani 1 1 d U . . 
H310_4 H 0.2420 0.1838 -0.3337 0.136 Uiso 1 1 calc R . . 
O311_4 O 0.1377(6) 0.1816(4) -0.4140(4) 0.160(3) Uani 1 1 d DU . . 
C312_4 C 0.1962(9) 0.1918(8) -0.4298(7) 0.195(5) Uani 1 1 d DU . . 
H31A_4 H 0.2275 0.1703 -0.4122 0.233 Uiso 1 1 calc R . . 
H31B_4 H 0.2155 0.2265 -0.4190 0.233 Uiso 1 1 calc R . . 
C313_4 C 0.1875(11) 0.1840(8) -0.4853(7) 0.220(5) Uani 1 1 d DU . . 
H313_4 H 0.1576 0.2060 -0.5046 0.264 Uiso 1 1 calc R . . 
C314_4 C 0.2534(10) 0.1953(9) -0.4912(9) 0.233(7) Uani 1 1 d DU . . 
H31C_4 H 0.2683 0.2308 -0.4842 0.349 Uiso 1 1 calc R . . 
H31D_4 H 0.2520 0.1857 -0.5251 0.349 Uiso 1 1 calc R . . 
H31E_4 H 0.2830 0.1768 -0.4682 0.349 Uiso 1 1 calc R . . 
C315_4 C 0.1618(10) 0.1295(8) -0.5002(8) 0.224(7) Uani 1 1 d DU . . 
H31F_4 H 0.1189 0.1221 -0.4959 0.336 Uiso 1 1 calc R . . 
H31G_4 H 0.1909 0.1089 -0.4794 0.336 Uiso 1 1 calc R . . 
H31H_4 H 0.1592 0.1224 -0.5349 0.336 Uiso 1 1 calc R . . 
C316_4 C 0.0232(7) 0.1525(4) -0.2872(5) 0.104(3) Uani 1 1 d U . . 
C317_4 C -0.0374(7) 0.1510(5) -0.3225(6) 0.117(3) Uani 1 1 d U . . 
H317_4 H -0.0756 0.1462 -0.3128 0.140 Uiso 1 1 calc R . . 
C318_4 C -0.0408(8) 0.1571(5) -0.3757(6) 0.132(4) Uani 1 1 d U . . 
H318_4 H -0.0813 0.1565 -0.3999 0.158 Uiso 1 1 calc R . . 
C319_4 C 0.0173(8) 0.1639(5) -0.3896(6) 0.129(4) Uani 1 1 d U . . 
H319_4 H 0.0148 0.1661 -0.4235 0.155 Uiso 1 1 calc R . . 
N320_4 N 0.0312(5) 0.1434(3) -0.2359(4) 0.101(3) Uani 1 1 d U . . 
H320_4 H 0.0708 0.1407 -0.2186 0.121 Uiso 1 1 calc R . . 
C321_4 C -0.0145(7) 0.1380(5) -0.2087(6) 0.108(3) Uani 1 1 d U . . 
O322_4 O -0.0730(4) 0.1431(3) -0.2245(4) 0.120(3) Uani 1 1 d U . . 
C323_4 C 0.0171(6) 0.1231(5) -0.1535(5) 0.104(3) Uani 1 1 d U . . 
N324_4 N 0.0788(5) 0.1094(3) -0.1412(4) 0.096(2) Uani 1 1 d U . . 
C325_4 C 0.1058(6) 0.0981(4) -0.0926(5) 0.098(3) Uani 1 1 d U . . 
C326_4 C 0.0732(6) 0.1010(5) -0.0538(5) 0.105(3) Uani 1 1 d U . . 
C327_4 C 0.0053(7) 0.1111(5) -0.0695(6) 0.119(3) Uani 1 1 d DU . . 
C328_4 C -0.0209(7) 0.1236(5) -0.1180(6) 0.112(3) Uani 1 1 d U . . 
H328_4 H -0.0631 0.1325 -0.1282 0.135 Uiso 1 1 calc R . . 
O329_4 O -0.0256(5) 0.1101(4) -0.0328(4) 0.143(3) Uani 1 1 d DU . . 
C330_4 C -0.0926(8) 0.1188(8) -0.0460(7) 0.182(4) Uani 1 1 d DU . . 
H33A_4 H -0.1153 0.1010 -0.0785 0.219 Uiso 1 1 calc R . . 
H33B_4 H -0.0937 0.1546 -0.0502 0.219 Uiso 1 1 calc R . . 
C331_4 C -0.1299(12) 0.1034(9) -0.0100(8) 0.222(5) Uani 1 1 d DU . . 
H331_4 H -0.1744 0.1121 -0.0222 0.267 Uiso 1 1 calc R . . 
C332_4 C -0.1326(11) 0.0498(8) -0.0030(9) 0.228(7) Uani 1 1 d DU . . 
H33C_4 H -0.1558 0.0311 -0.0344 0.342 Uiso 1 1 calc R . . 
H33D_4 H -0.1549 0.0415 0.0217 0.342 Uiso 1 1 calc R . . 
H33E_4 H -0.0888 0.0413 0.0083 0.342 Uiso 1 1 calc R . . 
C333_4 C -0.0932(12) 0.1344(8) 0.0369(9) 0.243(7) Uani 1 1 d DU . . 
H33F_4 H -0.0836 0.1687 0.0291 0.364 Uiso 1 1 calc R . . 
H33G_4 H -0.0530 0.1213 0.0522 0.364 Uiso 1 1 calc R . . 
H33H_4 H -0.1194 0.1333 0.0598 0.364 Uiso 1 1 calc R . . 
C334_4 C 0.1703(6) 0.0831(4) -0.0795(5) 0.097(3) Uani 1 1 d U . . 
C335_4 C 0.2025(7) 0.0765(5) -0.0304(5) 0.105(3) Uani 1 1 d U . . 
H335_4 H 0.2447 0.0675 -0.0219 0.126 Uiso 1 1 calc R . . 
C336_4 C 0.1712(7) 0.0833(5) 0.0080(5) 0.111(3) Uani 1 1 d U . . 
H336_4 H 0.1945 0.0812 0.0416 0.133 Uiso 1 1 calc R . . 
C337_4 C 0.1081(7) 0.0929(5) -0.0036(5) 0.106(3) Uani 1 1 d U . . 
H337_4 H 0.0875 0.0942 0.0217 0.128 Uiso 1 1 calc R . . 
N338_4 N 0.1956(5) 0.0755(3) -0.1229(4) 0.097(2) Uani 1 1 d U . . 
H338_4 H 0.1684 0.0791 -0.1518 0.116 Uiso 1 1 calc R . . 
C339_4 C 0.2553(7) 0.0637(5) -0.1250(6) 0.099(3) Uani 1 1 d U . . 
O340_4 O 0.3046(4) 0.0614(3) -0.0865(3) 0.106(2) Uani 1 1 d U . . 
C341_4 C 0.2595(6) 0.0568(4) -0.1782(5) 0.096(3) Uani 1 1 d U . . 
N342_4 N 0.2008(5) 0.0485(3) -0.2144(4) 0.094(2) Uani 1 1 d U . . 
C343_4 C 0.2025(6) 0.0480(4) -0.2649(5) 0.094(3) Uani 1 1 d U . . 
C344_4 C 0.2609(6) 0.0564(4) -0.2789(5) 0.098(3) Uani 1 1 d U . . 
C345_4 C 0.3231(6) 0.0652(4) -0.2390(5) 0.102(3) Uani 1 1 d DU . . 
C346_4 C 0.3207(6) 0.0642(4) -0.1892(5) 0.097(3) Uani 1 1 d U . . 
H346_4 H 0.3596 0.0684 -0.1628 0.116 Uiso 1 1 calc R . . 
O347_4 O 0.3785(4) 0.0740(3) -0.2534(4) 0.117(2) Uani 1 1 d DU . . 
C348_4 C 0.4397(6) 0.0880(6) -0.2172(6) 0.140(4) Uani 1 1 d DU . . 
H34A_4 H 0.4491 0.0613 -0.1944 0.168 Uiso 1 1 calc R . . 
H34B_4 H 0.4383 0.1183 -0.1975 0.168 Uiso 1 1 calc R . . 
C349_4 C 0.4939(7) 0.0980(6) -0.2428(6) 0.162(4) Uani 1 1 d DU . . 
H349_4 H 0.4861 0.1265 -0.2640 0.194 Uiso 1 1 calc R . . 
C350_4 C 0.4959(7) 0.0521(6) -0.2744(7) 0.168(5) Uani 1 1 d DU . . 
H35A_4 H 0.4569 0.0464 -0.3026 0.252 Uiso 1 1 calc R . . 
H35B_4 H 0.4983 0.0233 -0.2544 0.252 Uiso 1 1 calc R . . 
H35C_4 H 0.5338 0.0573 -0.2863 0.252 Uiso 1 1 calc R . . 
C351_4 C 0.5600(7) 0.1098(7) -0.2028(6) 0.180(5) Uani 1 1 d DU . . 
H35D_4 H 0.5610 0.1403 -0.1833 0.270 Uiso 1 1 calc R . . 
H35E_4 H 0.5943 0.1140 -0.2187 0.270 Uiso 1 1 calc R . . 
H35F_4 H 0.5664 0.0824 -0.1810 0.270 Uiso 1 1 calc R . . 
C352_4 C 0.1392(6) 0.0364(4) -0.3027(5) 0.097(3) Uani 1 1 d U . . 
C353_4 C 0.1369(7) 0.0368(4) -0.3546(5) 0.107(3) Uani 1 1 d U . . 
H353_4 H 0.0969 0.0311 -0.3797 0.128 Uiso 1 1 calc R . . 
C354_4 C 0.1957(7) 0.0459(5) -0.3670(6) 0.108(3) Uani 1 1 d U . . 
H354_4 H 0.1937 0.0449 -0.4010 0.130 Uiso 1 1 calc R . . 
C355_4 C 0.2554(7) 0.0563(4) -0.3323(5) 0.104(3) Uani 1 1 d U . . 
H355_4 H 0.2929 0.0633 -0.3427 0.125 Uiso 1 1 calc R . . 
N356_4 N 0.0845(5) 0.0262(3) -0.2834(4) 0.098(3) Uani 1 1 d U . . 
H356_4 H 0.0948 0.0230 -0.2513 0.117 Uiso 1 1 calc R . . 
C357_4 C 0.0172(7) 0.0204(5) -0.3075(6) 0.112(3) Uani 1 1 d U . . 
O358_4 O -0.0080(4) 0.0234(3) -0.3549(4) 0.122(3) Uani 1 1 d U . . 
C359_4 C -0.0233(7) 0.0129(5) -0.2715(6) 0.108(3) Uani 1 1 d U . . 
N360_4 N 0.0058(5) -0.0064(4) -0.2274(5) 0.109(3) Uani 1 1 d U . . 
C361_4 C -0.0295(7) -0.0127(5) -0.1924(6) 0.120(3) Uani 1 1 d U . . 
C362_4 C -0.0945(7) 0.0012(5) -0.2014(6) 0.127(3) Uani 1 1 d U . . 
C363_4 C -0.1235(6) 0.0228(5) -0.2497(6) 0.122(3) Uani 1 1 d DU . . 
C364_4 C -0.0875(6) 0.0265(5) -0.2845(6) 0.115(3) Uani 1 1 d U . . 
H364_4 H -0.1056 0.0380 -0.3161 0.138 Uiso 1 1 calc R . . 
O365_4 O -0.1838(4) 0.0367(4) -0.2553(4) 0.138(3) Uani 1 1 d DU . . 
C366_4 C -0.2108(7) 0.0663(6) -0.2960(7) 0.152(4) Uani 1 1 d DU . . 
H36A_4 H -0.2236 0.0457 -0.3276 0.183 Uiso 1 1 calc R . . 
H36B_4 H -0.1780 0.0940 -0.2978 0.183 Uiso 1 1 calc R . . 
C367_4 C -0.2703(7) 0.0870(6) -0.2881(8) 0.172(4) Uani 1 1 d DU . . 
H367_4 H -0.2863 0.1087 -0.3156 0.207 Uiso 1 1 calc R . . 
C368_4 C -0.3255(7) 0.0461(6) -0.2894(8) 0.184(5) Uani 1 1 d DU . . 
H36C_4 H -0.3371 0.0259 -0.3206 0.276 Uiso 1 1 calc R . . 
H36D_4 H -0.3628 0.0611 -0.2866 0.276 Uiso 1 1 calc R . . 
H36E_4 H -0.3118 0.0253 -0.2617 0.276 Uiso 1 1 calc R . . 
C369_4 C -0.2514(7) 0.1189(6) -0.2397(7) 0.176(5) Uani 1 1 d DU . . 
H36F_4 H -0.2149 0.1439 -0.2387 0.265 Uiso 1 1 calc R . . 
H36G_4 H -0.2392 0.0979 -0.2119 0.265 Uiso 1 1 calc R . . 
H36H_4 H -0.2879 0.1352 -0.2373 0.265 Uiso 1 1 calc R . . 
C370_4 C -0.0011(7) -0.0343(6) -0.1450(7) 0.133(3) Uani 1 1 d U . . 
C371_4 C -0.0319(8) -0.0401(6) -0.1079(7) 0.148(4) Uani 1 1 d U . . 
H371_4 H -0.0117 -0.0522 -0.0770 0.178 Uiso 1 1 calc R . . 
C372_4 C -0.1013(8) -0.0257(6) -0.1204(7) 0.152(4) Uani 1 1 d U . . 
H372_4 H -0.1249 -0.0313 -0.0973 0.182 Uiso 1 1 calc R . . 
C373_4 C -0.1291(8) -0.0054(6) -0.1632(7) 0.140(4) Uani 1 1 d U . . 
H373_4 H -0.1704 0.0046 -0.1688 0.169 Uiso 1 1 calc R . . 
N374_4 N 0.0619(8) -0.0508(6) -0.1352(7) 0.161(4) Uani 1 1 d U . . 
O375_4 O 0.0627(6) -0.0928(6) -0.1514(7) 0.204(4) Uani 1 1 d U . . 
O376_4 O 0.1096(6) -0.0255(5) -0.1221(6) 0.185(4) Uani 1 1 d U . . 
N401_5 N 0.5218(5) 0.2786(3) 0.2440(4) 0.094(2) Uani 1 1 d U . . 
C402_5 C 0.4555(7) 0.2630(4) 0.2354(5) 0.096(3) Uani 1 1 d U . . 
C403_5 C 0.4065(7) 0.2698(5) 0.1910(5) 0.102(3) Uani 1 1 d U . . 
H403_5 H 0.3621 0.2611 0.1878 0.123 Uiso 1 1 calc R . . 
C404_5 C 0.4279(7) 0.2904(5) 0.1512(5) 0.104(3) Uani 1 1 d U . . 
C405_5 C 0.4934(6) 0.3063(4) 0.1583(5) 0.099(3) Uani 1 1 d U . . 
H405_5 H 0.5071 0.3215 0.1327 0.118 Uiso 1 1 calc R . . 
C406_5 C 0.5393(6) 0.2996(4) 0.2039(5) 0.095(3) Uani 1 1 d U . . 
O407_5 O 0.3835(5) 0.2966(3) 0.1032(3) 0.117(2) Uani 1 1 d U . . 
C408_5 C 0.3141(7) 0.2751(5) 0.0936(5) 0.118(3) Uani 1 1 d DU . . 
H40A_5 H 0.2876 0.2886 0.0637 0.142 Uiso 1 1 calc R . . 
H40B_5 H 0.2991 0.2848 0.1219 0.142 Uiso 1 1 calc R . . 
C409_5 C 0.3055(7) 0.2173(4) 0.0862(5) 0.112(3) Uani 1 1 d DU . . 
H40C_5 H 0.3298 0.2040 0.1171 0.135 Uiso 1 1 calc R . . 
H40D_5 H 0.2595 0.2044 0.0800 0.135 Uiso 1 1 calc R . . 
O410_5 O 0.3276(4) 0.1991(3) 0.0447(3) 0.108(2) Uani 1 1 d DU . . 
C411_5 C 0.2904(6) 0.2035(5) -0.0038(5) 0.101(3) Uani 1 1 d DU . . 
C412_5 C 0.2262(6) 0.2193(4) -0.0164(5) 0.097(3) Uani 1 1 d U . . 
H412_5 H 0.2072 0.2273 0.0085 0.117 Uiso 1 1 calc R . . 
C413_5 C 0.1937(6) 0.2223(4) -0.0674(5) 0.091(3) Uani 1 1 d U . . 
N414_5 N 0.2190(5) 0.2121(3) -0.1064(4) 0.089(2) Uani 1 1 d U . . 
C415_5 C 0.2803(6) 0.1981(4) -0.0932(5) 0.092(3) Uani 1 1 d U . . 
C416_5 C 0.3175(6) 0.1932(4) -0.0419(5) 0.094(3) Uani 1 1 d U . . 
H416_5 H 0.3592 0.1834 -0.0345 0.113 Uiso 1 1 calc R . . 
Cl1_6 Cl 0.4893(3) 0.1632(2) -0.0717(2) 0.180(2) Uani 1 1 d DU . . 
C2_6 C 0.4975(9) 0.0995(6) -0.0612(8) 0.207(7) Uani 1 1 d DU . . 
H2A_6 H 0.4554 0.0826 -0.0599 0.248 Uiso 1 1 calc R . . 
H2B_6 H 0.5065 0.0844 -0.0903 0.248 Uiso 1 1 calc R . . 
C3_6 C 0.5481(7) 0.0881(9) -0.0156(8) 0.204(7) Uani 1 1 d DU . . 
H3A_6 H 0.5456 0.0517 -0.0142 0.245 Uiso 1 1 calc R . . 
H3B_6 H 0.5382 0.1013 0.0139 0.245 Uiso 1 1 calc R . . 
Cl4_6 Cl 0.6296(3) 0.1133(2) -0.0129(2) 0.195(2) Uani 1 1 d DU . . 
O5_6 O -0.1060(6) 0.3428(4) 0.2933(5) 0.162(4) Uani 1 1 d DU . . 
C5_6 C -0.0947(10) 0.2947(6) 0.2755(7) 0.163(5) Uani 1 1 d DU . . 
O6_6 O 0.2789(7) 0.0499(7) 0.1348(6) 0.227(7) Uani 1 1 d DU . . 
C6_6 C 0.3103(10) 0.0039(9) 0.1488(9) 0.207(7) Uani 1 1 d DU . . 
O7_6 O 0.3887(9) 0.0466(8) 0.0353(7) 0.258(8) Uani 1 1 d DU . . 
C7_6 C 0.4032(14) 0.0323(13) -0.0064(10) 0.254(9) Uani 1 1 d DU . . 
O8_6 O 0.0048(7) 0.4169(6) 0.3350(7) 0.213(6) Uani 0.95 1 d PDU . . 
C8_6 C 0.0196(12) 0.4453(10) 0.2957(10) 0.231(7) Uani 0.95 1 d PDU . . 
O9_6 O -0.1283(8) 0.2925(7) -0.1720(8) 0.236(7) Uani 0.90 1 d PDU . . 
C9_6 C -0.1558(14) 0.2430(9) -0.1681(13) 0.241(8) Uani 0.90 1 d PDU . . 
O10_6 O 0.4056(8) 0.1742(8) 0.4646(6) 0.220(7) Uani 0.90 1 d PDU . . 
C10_6 C 0.4075(13) 0.2219(10) 0.4875(10) 0.222(8) Uani 0.90 1 d PDU . . 
O11_6 O 0.3723(9) 0.1811(6) -0.3238(7) 0.228(7) Uani 0.90 1 d PDU . . 
C11_6 C 0.3957(13) 0.2293(8) -0.3301(11) 0.212(7) Uani 0.90 1 d PDU . . 
O12_6 O 0.2551(8) 0.2137(9) 0.1935(7) 0.236(8) Uani 0.80 1 d PDU . . 
C12_6 C 0.2468(13) 0.2360(13) 0.2353(10) 0.225(9) Uani 0.80 1 d PDU . . 
O13_6 O 0.618(5) 0.3509(19) 0.073(2) 0.133(8) Uani 0.50 1 d PDU . . 
C13_6 C 0.6071(16) 0.4004(13) 0.0799(11) 0.135(7) Uani 0.50 1 d PDU . . 
O14_6 O 0.617(5) 0.3534(18) 0.085(2) 0.130(8) Uani 0.50 1 d PU . . 
O15_6 O 0.5970(12) 0.4216(9) -0.0226(9) 0.086(6) Uiso 0.35 1 d PDU . . 
C15_6 C 0.6128(16) 0.4317(13) -0.0643(10) 0.092(7) Uiso 0.35 1 d PDU . . 
O16_6 O 0.6023(11) 0.4183(8) -0.0406(8) 0.082(5) Uiso 0.40 1 d PU . . 
O17_6 O 0.665(3) 0.461(2) -0.181(2) 0.20(2) Uiso 0.25 1 d P . . 
O18_6 O -0.1864(9) 0.0665(6) -0.4299(5) 0.188(6) Uani 0.80 1 d PDU . . 
C18_6 C -0.1933(16) 0.0143(8) -0.4330(10) 0.217(8) Uani 0.80 1 d PDU . . 
O19_6 O 0.2582(10) 0.5078(8) 0.3275(8) 0.273(8) Uani 1 1 d DU . . 
C19_6 C 0.2557(17) 0.4681(12) 0.2940(12) 0.288(9) Uani 1 1 d DU . . 
O20_6 O 0.0959(19) 0.1568(10) 0.1073(12) 0.199(13) Uani 0.40 1 d PDU . . 
C20_6 C 0.071(3) 0.1746(15) 0.1440(19) 0.196(14) Uani 0.40 1 d PDU . . 
O21_6 O 0.0104(6) 0.5727(5) 0.4525(5) 0.124(4) Uani 0.75 1 d PDU . . 
C21_6 C 0.0689(9) 0.6030(8) 0.4535(8) 0.146(5) Uani 0.75 1 d PDU . . 
O22_6 O 0.0248(18) 0.5592(14) 0.3926(15) 0.128(12) Uani 0.25 1 d PU . . 
O23_6 O 0.1021(12) 0.4316(10) 0.4186(11) 0.277(11) Uani 0.75 1 d PDU . . 
C23_6 C 0.078(2) 0.4430(16) 0.4583(15) 0.278(12) Uani 0.75 1 d PDU . . 
O24_6 O -0.0131(9) 0.2502(7) -0.0459(8) 0.241(8) Uani 0.90 1 d P . . 
O25_6 O -0.3440(9) -0.0121(10) -0.4750(7) 0.292(13) Uani 0.90 1 d P . . 
O26_6 O 0.7795(8) 0.5174(7) 0.5896(7) 0.224(7) Uani 0.90 1 d P . . 
O27_6 O -0.0771(5) 0.0777(4) 0.4726(3) 0.130(3) Uani 1 1 d . . . 
O28_6 O 0.1306(5) 0.5783(4) 0.3494(5) 0.139(4) Uani 0.90 1 d P . . 
O29_6 O 0.4193(13) 0.4511(11) 0.0818(11) 0.173(8) Uani 0.50 1 d PU . . 
O30_6 O 0.1011(11) 0.2415(7) 0.0452(7) 0.200(8) Uani 0.70 1 d P . . 
O31_6 O 0.2069(14) 0.1348(11) 0.1653(11) 0.115(9) Uani 0.30 1 d P . . 
O32_6 O -0.2005(14) 0.3711(12) -0.1878(11) 0.290(13) Uiso 0.70 1 d P . . 
O33_6 O 0.1262(15) 0.3473(12) 0.2041(12) 0.295(13) Uiso 0.70 1 d P . . 
O34_6 O 0.4507(15) 0.4488(13) 0.0787(13) 0.191(8) Uiso 0.50 1 d PU . . 
O35_6 O -0.2750(14) -0.0230(12) -0.5378(11) 0.285(12) Uiso 0.70 1 d P . . 
O36_6 O 0.3682(10) 0.1076(8) -0.4052(8) 0.215(8) Uiso 0.70 1 d P . . 
O37_6 O 0.1633(19) 0.3097(15) 0.1203(15) 0.361(18) Uiso 0.70 1 d P . . 
O38_6 O 0.4135(19) 0.0913(15) 0.5177(15) 0.270(16) Uiso 0.50 1 d P . . 
 
 
_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 1.513(15) . ? 
C1_1 C402_5 1.583(16) . ? 
N2_1 C3_1 1.392(15) . ? 
C3_1 O4_1 1.285(13) . ? 
C3_1 C5_1 1.585(18) . ? 
C5_1 N6_1 1.364(14) . ? 
C5_1 C10_1 1.481(18) . ? 
N6_1 C7_1 1.433(16) . ? 
C7_1 C8_1 1.450(18) . ? 
C7_1 C16_1 1.470(17) . ? 
C8_1 C19_1 1.467(18) . ? 
C8_1 C9_1 1.480(19) . ? 
C9_1 O11_1 1.411(13) . ? 
C9_1 C10_1 1.447(18) . ? 
O11_1 C12_1 1.452(14) . ? 
C12_1 C13_1 1.517(16) . ? 
C13_1 C14_1 1.512(17) . ? 
C13_1 C15_1 1.535(17) . ? 
C16_1 C17_1 1.446(18) . ? 
C16_1 N20_1 1.459(16) . ? 
C17_1 C18_1 1.432(19) . ? 
C18_1 C19_1 1.434(19) . ? 
N20_1 C21_1 1.432(16) . ? 
C21_1 O22_1 1.285(14) . ? 
C21_1 C23_1 1.566(19) . ? 
C23_1 N24_1 1.362(15) . ? 
C23_1 C28_1 1.450(17) . ? 
N24_1 C25_1 1.380(16) . ? 
C25_1 C26_1 1.445(18) . ? 
C25_1 C34_1 1.537(18) . ? 
C26_1 C27_1 1.47(2) . ? 
C26_1 C37_1 1.52(2) . ? 
C27_1 C28_1 1.41(2) . ? 
C27_1 O29_1 1.415(13) . ? 
O29_1 C30_1 1.474(15) . ? 
C30_1 C31_1 1.550(17) . ? 
C31_1 C33_1 1.517(18) . ? 
C31_1 C32_1 1.539(18) . ? 
C34_1 C35_1 1.447(19) . ? 
C34_1 N38_1 1.448(16) . ? 
C35_1 C36_1 1.520(18) . ? 
C36_1 C37_1 1.370(19) . ? 
N38_1 C39_1 1.373(16) . ? 
C39_1 O40_1 1.291(16) . ? 
C39_1 C41_1 1.582(19) . ? 
C41_1 N42_1 1.391(16) . ? 
C41_1 C46_1 1.466(16) . ? 
N42_1 C43_1 1.425(15) . ? 
C43_1 C44_1 1.467(16) . ? 
C43_1 C52_1 1.460(17) . ? 
C44_1 C45_1 1.472(18) . ? 
C44_1 C55_1 1.496(19) . ? 
C45_1 O47_1 1.394(12) . ? 
C45_1 C46_1 1.438(18) . ? 
O47_1 C48_1 1.492(13) . ? 
C48_1 C49_1 1.523(15) . ? 
C49_1 C51_1 1.528(15) . ? 
C49_1 C50_1 1.524(15) . ? 
C52_1 N56_1 1.430(14) . ? 
C52_1 C53_1 1.453(17) . ? 
C53_1 C54_1 1.448(16) . ? 
C54_1 C55_1 1.402(18) . ? 
N56_1 C57_1 1.417(16) . ? 
C57_1 O58_1 1.269(15) . ? 
C57_1 C59_1 1.559(18) . ? 
C59_1 N60_1 1.414(16) . ? 
C59_1 C64_1 1.445(16) . ? 
N60_1 C61_1 1.411(15) . ? 
C61_1 C62_1 1.491(17) . ? 
C61_1 C70_1 1.492(18) . ? 
C62_1 C73_1 1.466(17) . ? 
C62_1 C63_1 1.483(18) . ? 
C63_1 O65_1 1.403(12) . ? 
C63_1 C64_1 1.450(16) . ? 
O65_1 C66_1 1.464(13) . ? 
C66_1 C67_1 1.566(13) . ? 
C67_1 C69_1 1.538(14) . ? 
C67_1 C68_1 1.523(14) . ? 
C70_1 C71_1 1.379(18) . ? 
C70_1 N74_1 1.544(19) . ? 
C71_1 C72_1 1.452(18) . ? 
C72_1 C73_1 1.401(18) . ? 
N74_1 O75_1 1.214(14) . ? 
N74_1 O76_1 1.278(16) . ? 
C101_2 N102_2 1.497(15) . ? 
C101_2 C406_5 1.580(16) . ? 
N102_2 C103_2 1.418(15) . ? 
C103_2 O104_2 1.289(13) . ? 
C103_2 C105_2 1.580(18) . ? 
C105_2 N106_2 1.372(14) . ? 
C105_2 C110_2 1.457(17) . ? 
N106_2 C107_2 1.425(15) . ? 
C107_2 C108_2 1.448(17) . ? 
C107_2 C116_2 1.488(16) . ? 
C108_2 C109_2 1.451(17) . ? 
C108_2 C119_2 1.479(17) . ? 
C109_2 O111_2 1.400(12) . ? 
C109_2 C110_2 1.420(17) . ? 
O111_2 C112_2 1.490(12) . ? 
C112_2 C113_2 1.541(14) . ? 
C113_2 C115_2 1.531(14) . ? 
C113_2 C114_2 1.527(14) . ? 
C116_2 C117_2 1.427(17) . ? 
C116_2 N120_2 1.451(15) . ? 
C117_2 C118_2 1.447(17) . ? 
C118_2 C119_2 1.466(17) . ? 
N120_2 C121_2 1.407(15) . ? 
C121_2 O122_2 1.279(14) . ? 
C121_2 C123_2 1.566(18) . ? 
C123_2 N124_2 1.404(15) . ? 
C123_2 C128_2 1.483(17) . ? 
N124_2 C125_2 1.422(16) . ? 
C125_2 C134_2 1.465(18) . ? 
C125_2 C126_2 1.500(18) . ? 
C126_2 C137_2 1.450(19) . ? 
C126_2 C127_2 1.48(2) . ? 
C127_2 O129_2 1.393(13) . ? 
C127_2 C128_2 1.379(19) . ? 
O129_2 C130_2 1.463(14) . ? 
C130_2 C131_2 1.597(16) . ? 
C131_2 C132_2 1.496(16) . ? 
C131_2 C133_2 1.513(16) . ? 
C134_2 C135_2 1.399(18) . ? 
C134_2 N138_2 1.483(16) . ? 
C135_2 C136_2 1.466(19) . ? 
C136_2 C137_2 1.45(2) . ? 
N138_2 C139_2 1.426(15) . ? 
C139_2 O140_2 1.288(15) . ? 
C139_2 C141_2 1.578(18) . ? 
C141_2 N142_2 1.356(15) . ? 
C141_2 C146_2 1.455(16) . ? 
N142_2 C143_2 1.465(16) . ? 
C143_2 C144_2 1.464(16) . ? 
C143_2 C152_2 1.478(18) . ? 
C144_2 C145_2 1.466(18) . ? 
C144_2 C155_2 1.511(18) . ? 
C145_2 O147_2 1.375(11) . ? 
C145_2 C146_2 1.389(17) . ? 
O147_2 C148_2 1.461(13) . ? 
C148_2 C149_2 1.554(14) . ? 
C149_2 C151_2 1.530(14) . ? 
C149_2 C150_2 1.563(14) . ? 
C152_2 C153_2 1.434(17) . ? 
C152_2 N156_2 1.485(14) . ? 
C153_2 C154_2 1.456(16) . ? 
C154_2 C155_2 1.402(18) . ? 
N156_2 C157_2 1.435(17) . ? 
C157_2 O158_2 1.278(16) . ? 
C157_2 C159_2 1.532(14) . ? 
C159_2 N160_2 1.374(16) . ? 
C159_2 C164_2 1.495(18) . ? 
N160_2 C161_2 1.439(16) . ? 
C161_2 C170_2 1.458(19) . ? 
C161_2 C162_2 1.539(18) . ? 
C162_2 C173_2 1.463(19) . ? 
C162_2 C163_2 1.48(2) . ? 
C163_2 O165_2 1.413(13) . ? 
C163_2 C164_2 1.425(18) . ? 
O165_2 C166_2 1.455(15) . ? 
C166_2 C167_2 1.565(17) . ? 
C167_2 C169_2 1.493(17) . ? 
C167_2 C168_2 1.526(17) . ? 
C170_2 C171_2 1.418(18) . ? 
C170_2 N174_2 1.544(18) . ? 
C171_2 C172_2 1.476(19) . ? 
C172_2 C173_2 1.348(19) . ? 
N174_2 O175_2 1.233(14) . ? 
N174_2 O176_2 1.283(15) . ? 
C201_3 N202_3 1.494(15) . ? 
C201_3 C413_5 1.570(16) . ? 
N202_3 C203_3 1.372(15) . ? 
C203_3 O204_3 1.302(14) . ? 
C203_3 C205_3 1.561(18) . ? 
C205_3 N206_3 1.367(14) . ? 
C205_3 C210_3 1.446(17) . ? 
N206_3 C207_3 1.436(16) . ? 
C207_3 C216_3 1.496(18) . ? 
C207_3 C208_3 1.498(19) . ? 
C208_3 C209_3 1.456(19) . ? 
C208_3 C219_3 1.48(2) . ? 
C209_3 O211_3 1.400(13) . ? 
C209_3 C210_3 1.439(19) . ? 
O211_3 C212_3 1.458(15) . ? 
C212_3 C213_3 1.503(17) . ? 
C213_3 C215_3 1.569(16) . ? 
C213_3 C214_3 1.586(16) . ? 
C216_3 N220_3 1.468(17) . ? 
C216_3 C217_3 1.467(18) . ? 
C217_3 C218_3 1.449(19) . ? 
C218_3 C219_3 1.43(2) . ? 
N220_3 C221_3 1.369(15) . ? 
C221_3 O222_3 1.317(14) . ? 
C221_3 C223_3 1.555(19) . ? 
C223_3 N224_3 1.373(15) . ? 
C223_3 C228_3 1.492(17) . ? 
N224_3 C225_3 1.438(16) . ? 
C225_3 C226_3 1.472(18) . ? 
C225_3 C234_3 1.518(18) . ? 
C226_3 C227_3 1.48(2) . ? 
C226_3 C237_3 1.51(2) . ? 
C227_3 O229_3 1.401(13) . ? 
C227_3 C228_3 1.395(19) . ? 
O229_3 C230_3 1.458(14) . ? 
C230_3 C231_3 1.517(16) . ? 
C231_3 C233_3 1.515(17) . ? 
C231_3 C232_3 1.558(17) . ? 
C234_3 C235_3 1.414(18) . ? 
C234_3 N238_3 1.466(16) . ? 
C235_3 C236_3 1.451(18) . ? 
C236_3 C237_3 1.450(19) . ? 
N238_3 C239_3 1.396(16) . ? 
C239_3 O240_3 1.306(16) . ? 
C239_3 C241_3 1.533(19) . ? 
C241_3 N242_3 1.370(16) . ? 
C241_3 C246_3 1.481(18) . ? 
N242_3 C243_3 1.445(16) . ? 
C243_3 C244_3 1.440(18) . ? 
C243_3 C252_3 1.468(19) . ? 
C244_3 C245_3 1.45(2) . ? 
C244_3 C255_3 1.49(2) . ? 
C245_3 O247_3 1.383(13) . ? 
C245_3 C246_3 1.48(2) . ? 
O247_3 C248_3 1.469(15) . ? 
C248_3 C249_3 1.576(17) . ? 
C249_3 C250_3 1.534(17) . ? 
C249_3 C251_3 1.542(18) . ? 
C252_3 C253_3 1.446(19) . ? 
C252_3 N256_3 1.450(15) . ? 
C253_3 C254_3 1.502(19) . ? 
C254_3 C255_3 1.43(2) . ? 
N256_3 C257_3 1.436(17) . ? 
C257_3 O258_3 1.262(16) . ? 
C257_3 C259_3 1.542(14) . ? 
C259_3 N260_3 1.402(16) . ? 
C259_3 C264_3 1.484(18) . ? 
N260_3 C261_3 1.461(16) . ? 
C261_3 C262_3 1.454(18) . ? 
C261_3 C270_3 1.483(19) . ? 
C262_3 C263_3 1.477(19) . ? 
C262_3 C273_3 1.505(18) . ? 
C263_3 C264_3 1.388(17) . ? 
C263_3 O265_3 1.412(12) . ? 
O265_3 C266_3 1.457(14) . ? 
C266_3 C267_3 1.543(15) . ? 
C267_3 C268_3 1.542(15) . ? 
C267_3 C269_3 1.538(15) . ? 
C270_3 C271_3 1.415(18) . ? 
C270_3 N274_3 1.497(19) . ? 
C271_3 C272_3 1.459(19) . ? 
C272_3 C273_3 1.399(19) . ? 
N274_3 O276_3 1.261(14) . ? 
N274_3 O275_3 1.283(15) . ? 
C301_4 N302_4 1.514(15) . ? 
C301_4 C415_5 1.607(16) . ? 
N302_4 C303_4 1.360(15) . ? 
C303_4 O304_4 1.296(13) . ? 
C303_4 C305_4 1.594(18) . ? 
C305_4 N306_4 1.356(14) . ? 
C305_4 C310_4 1.486(18) . ? 
N306_4 C307_4 1.428(16) . ? 
C307_4 C308_4 1.447(18) . ? 
C307_4 C316_4 1.494(17) . ? 
C308_4 C309_4 1.453(19) . ? 
C308_4 C319_4 1.50(2) . ? 
C309_4 O311_4 1.388(13) . ? 
C309_4 C310_4 1.426(19) . ? 
O311_4 C312_4 1.475(15) . ? 
C312_4 C313_4 1.532(16) . ? 
C313_4 C314_4 1.499(17) . ? 
C313_4 C315_4 1.528(17) . ? 
C316_4 C317_4 1.411(18) . ? 
C316_4 N320_4 1.446(16) . ? 
C317_4 C318_4 1.50(2) . ? 
C318_4 C319_4 1.432(19) . ? 
N320_4 C321_4 1.425(15) . ? 
C321_4 O322_4 1.258(14) . ? 
C321_4 C323_4 1.606(19) . ? 
C323_4 N324_4 1.397(15) . ? 
C323_4 C328_4 1.478(17) . ? 
N324_4 C325_4 1.393(15) . ? 
C325_4 C326_4 1.478(17) . ? 
C325_4 C334_4 1.468(17) . ? 
C326_4 C337_4 1.446(18) . ? 
C326_4 C327_4 1.489(18) . ? 
C327_4 O329_4 1.396(12) . ? 
C327_4 C328_4 1.400(19) . ? 
O329_4 C330_4 1.458(14) . ? 
C330_4 C331_4 1.519(16) . ? 
C331_4 C332_4 1.477(17) . ? 
C331_4 C333_4 1.511(17) . ? 
C334_4 C335_4 1.398(17) . ? 
C334_4 N338_4 1.506(15) . ? 
C335_4 C336_4 1.461(17) . ? 
C336_4 C337_4 1.387(17) . ? 
N338_4 C339_4 1.400(15) . ? 
C339_4 O340_4 1.305(15) . ? 
C339_4 C341_4 1.544(18) . ? 
C341_4 N342_4 1.384(15) . ? 
C341_4 C346_4 1.455(16) . ? 
N342_4 C343_4 1.440(15) . ? 
C343_4 C344_4 1.440(16) . ? 
C343_4 C352_4 1.480(17) . ? 
C344_4 C345_4 1.488(18) . ? 
C344_4 C355_4 1.484(18) . ? 
C345_4 O347_4 1.387(11) . ? 
C345_4 C346_4 1.428(17) . ? 
O347_4 C348_4 1.436(13) . ? 
C348_4 C349_4 1.563(14) . ? 
C349_4 C350_4 1.528(14) . ? 
C349_4 C351_4 1.553(15) . ? 
C352_4 N356_4 1.456(14) . ? 
C352_4 C353_4 1.458(17) . ? 
C353_4 C354_4 1.427(16) . ? 
C354_4 C355_4 1.384(18) . ? 
N356_4 C357_4 1.425(17) . ? 
C357_4 O358_4 1.306(16) . ? 
C357_4 C359_4 1.535(19) . ? 
C359_4 N360_4 1.382(17) . ? 
C359_4 C364_4 1.447(18) . ? 
N360_4 C361_4 1.428(16) . ? 
C361_4 C362_4 1.471(19) . ? 
C361_4 C370_4 1.48(2) . ? 
C362_4 C373_4 1.49(2) . ? 
C362_4 C363_4 1.50(2) . ? 
C363_4 O365_4 1.387(12) . ? 
C363_4 C364_4 1.427(18) . ? 
O365_4 C366_4 1.455(14) . ? 
C366_4 C367_4 1.554(15) . ? 
C367_4 C369_4 1.524(16) . ? 
C367_4 C368_4 1.534(15) . ? 
C370_4 C371_4 1.40(2) . ? 
C370_4 N374_4 1.46(2) . ? 
C371_4 C372_4 1.56(2) . ? 
C372_4 C373_4 1.36(2) . ? 
N374_4 O376_4 1.135(16) . ? 
N374_4 O375_4 1.226(17) . ? 
N401_5 C402_5 1.412(15) . ? 
N401_5 C406_5 1.413(14) . ? 
C402_5 C403_5 1.435(17) . ? 
C403_5 C404_5 1.444(17) . ? 
C404_5 C405_5 1.401(17) . ? 
C404_5 O407_5 1.456(15) . ? 
C405_5 C406_5 1.425(17) . ? 
O407_5 C408_5 1.507(15) . ? 
C408_5 C409_5 1.567(14) . ? 
C409_5 O410_5 1.490(12) . ? 
O410_5 C411_5 1.398(12) . ? 
C411_5 C416_5 1.411(16) . ? 
C411_5 C412_5 1.471(16) . ? 
C412_5 C413_5 1.425(16) . ? 
C413_5 N414_5 1.406(14) . ? 
N414_5 C415_5 1.393(14) . ? 
C415_5 C416_5 1.465(17) . ? 
Cl1_6 C2_6 1.795(16) . ? 
C2_6 C3_6 1.510(17) . ? 
C3_6 Cl4_6 1.815(14) . ? 
O5_6 C5_6 1.467(14) . ? 
O6_6 C6_6 1.516(17) . ? 
O7_6 C7_6 1.368(18) . ? 
O8_6 C8_6 1.464(17) . ? 
O9_6 C9_6 1.433(17) . ? 
O10_6 C10_6 1.427(18) . ? 
O11_6 C11_6 1.388(16) . ? 
O12_6 C12_6 1.383(17) . ? 
O13_6 C13_6 1.42(2) . ? 
C13_6 O14_6 1.33(7) . ? 
O15_6 O16_6 0.56(3) . ? 
O15_6 C15_6 1.348(19) . ? 
C15_6 O16_6 0.85(3) . ? 
O18_6 C18_6 1.411(17) . ? 
O19_6 C19_6 1.406(18) . ? 
O20_6 C20_6 1.413(19) . ? 
O21_6 C21_6 1.430(16) . ? 
O21_6 O22_6 1.85(4) . ? 
O23_6 C23_6 1.416(19) . ? 
O29_6 O34_6 0.73(4) . ? 
 
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 C402_5 108.9(9) . . ? 
C3_1 N2_1 C1_1 123.2(10) . . ? 
O4_1 C3_1 N2_1 122.7(12) . . ? 
O4_1 C3_1 C5_1 124.2(11) . . ? 
N2_1 C3_1 C5_1 113.0(10) . . ? 
N6_1 C5_1 C10_1 126.1(13) . . ? 
N6_1 C5_1 C3_1 117.3(11) . . ? 
C10_1 C5_1 C3_1 116.5(11) . . ? 
C5_1 N6_1 C7_1 116.7(11) . . ? 
N6_1 C7_1 C8_1 122.6(12) . . ? 
N6_1 C7_1 C16_1 116.7(12) . . ? 
C8_1 C7_1 C16_1 120.7(13) . . ? 
C7_1 C8_1 C19_1 119.0(13) . . ? 
C7_1 C8_1 C9_1 118.9(13) . . ? 
C19_1 C8_1 C9_1 122.0(13) . . ? 
O11_1 C9_1 C10_1 122.7(13) . . ? 
O11_1 C9_1 C8_1 118.3(13) . . ? 
C10_1 C9_1 C8_1 118.9(12) . . ? 
C9_1 C10_1 C5_1 116.7(12) . . ? 
C9_1 O11_1 C12_1 119.1(12) . . ? 
O11_1 C12_1 C13_1 113.5(15) . . ? 
C14_1 C13_1 C12_1 115.8(18) . . ? 
C14_1 C13_1 C15_1 107.2(15) . . ? 
C12_1 C13_1 C15_1 89.0(17) . . ? 
C17_1 C16_1 N20_1 124.0(12) . . ? 
C17_1 C16_1 C7_1 120.0(14) . . ? 
N20_1 C16_1 C7_1 115.9(12) . . ? 
C18_1 C17_1 C16_1 117.7(14) . . ? 
C17_1 C18_1 C19_1 124.4(14) . . ? 
C18_1 C19_1 C8_1 118.1(14) . . ? 
C21_1 N20_1 C16_1 130.8(11) . . ? 
O22_1 C21_1 N20_1 124.0(14) . . ? 
O22_1 C21_1 C23_1 121.5(12) . . ? 
N20_1 C21_1 C23_1 114.4(11) . . ? 
N24_1 C23_1 C28_1 123.1(14) . . ? 
N24_1 C23_1 C21_1 117.9(11) . . ? 
C28_1 C23_1 C21_1 119.0(12) . . ? 
C23_1 N24_1 C25_1 116.8(11) . . ? 
N24_1 C25_1 C26_1 124.4(13) . . ? 
N24_1 C25_1 C34_1 117.0(11) . . ? 
C26_1 C25_1 C34_1 118.6(14) . . ? 
C25_1 C26_1 C27_1 118.2(14) . . ? 
C25_1 C26_1 C37_1 117.8(13) . . ? 
C27_1 C26_1 C37_1 123.9(13) . . ? 
C28_1 C27_1 O29_1 126.7(14) . . ? 
C28_1 C27_1 C26_1 116.5(12) . . ? 
O29_1 C27_1 C26_1 116.8(14) . . ? 
C27_1 C28_1 C23_1 121.0(13) . . ? 
C27_1 O29_1 C30_1 116.7(13) . . ? 
O29_1 C30_1 C31_1 118.5(16) . . ? 
C33_1 C31_1 C32_1 108.6(17) . . ? 
C33_1 C31_1 C30_1 88.6(19) . . ? 
C32_1 C31_1 C30_1 103(2) . . ? 
C35_1 C34_1 N38_1 123.8(12) . . ? 
C35_1 C34_1 C25_1 120.5(12) . . ? 
N38_1 C34_1 C25_1 115.6(12) . . ? 
C34_1 C35_1 C36_1 119.4(14) . . ? 
C37_1 C36_1 C35_1 118.7(15) . . ? 
C36_1 C37_1 C26_1 124.5(14) . . ? 
C39_1 N38_1 C34_1 131.2(12) . . ? 
O40_1 C39_1 N38_1 125.5(13) . . ? 
O40_1 C39_1 C41_1 120.9(12) . . ? 
N38_1 C39_1 C41_1 113.7(13) . . ? 
N42_1 C41_1 C46_1 123.6(12) . . ? 
N42_1 C41_1 C39_1 115.4(11) . . ? 
C46_1 C41_1 C39_1 120.8(13) . . ? 
C41_1 N42_1 C43_1 117.7(10) . . ? 
N42_1 C43_1 C44_1 122.7(12) . . ? 
N42_1 C43_1 C52_1 115.7(10) . . ? 
C44_1 C43_1 C52_1 121.5(12) . . ? 
C43_1 C44_1 C45_1 117.6(12) . . ? 
C43_1 C44_1 C55_1 118.1(12) . . ? 
C45_1 C44_1 C55_1 124.3(11) . . ? 
O47_1 C45_1 C46_1 123.1(12) . . ? 
O47_1 C45_1 C44_1 117.2(12) . . ? 
C46_1 C45_1 C44_1 119.7(10) . . ? 
C45_1 C46_1 C41_1 118.5(12) . . ? 
C45_1 O47_1 C48_1 118.6(11) . . ? 
O47_1 C48_1 C49_1 110.9(12) . . ? 
C48_1 C49_1 C51_1 108.2(14) . . ? 
C48_1 C49_1 C50_1 112.3(14) . . ? 
C51_1 C49_1 C50_1 108.5(12) . . ? 
N56_1 C52_1 C53_1 125.5(12) . . ? 
N56_1 C52_1 C43_1 116.0(11) . . ? 
C53_1 C52_1 C43_1 118.5(11) . . ? 
C54_1 C53_1 C52_1 119.6(13) . . ? 
C55_1 C54_1 C53_1 123.2(13) . . ? 
C54_1 C55_1 C44_1 119.0(12) . . ? 
C57_1 N56_1 C52_1 132.0(11) . . ? 
O58_1 C57_1 N56_1 124.8(12) . . ? 
O58_1 C57_1 C59_1 122.2(12) . . ? 
N56_1 C57_1 C59_1 113.0(12) . . ? 
N60_1 C59_1 C64_1 123.8(11) . . ? 
N60_1 C59_1 C57_1 116.1(11) . . ? 
C64_1 C59_1 C57_1 120.0(13) . . ? 
C59_1 N60_1 C61_1 117.6(10) . . ? 
N60_1 C61_1 C62_1 123.1(13) . . ? 
N60_1 C61_1 C70_1 122.5(12) . . ? 
C62_1 C61_1 C70_1 114.4(11) . . ? 
C73_1 C62_1 C63_1 122.3(12) . . ? 
C73_1 C62_1 C61_1 120.8(13) . . ? 
C63_1 C62_1 C61_1 116.9(11) . . ? 
O65_1 C63_1 C64_1 125.1(12) . . ? 
O65_1 C63_1 C62_1 115.4(11) . . ? 
C64_1 C63_1 C62_1 119.5(11) . . ? 
C59_1 C64_1 C63_1 119.0(13) . . ? 
C63_1 O65_1 C66_1 119.2(9) . . ? 
O65_1 C66_1 C67_1 109.0(11) . . ? 
C69_1 C67_1 C68_1 108.3(11) . . ? 
C69_1 C67_1 C66_1 109.7(12) . . ? 
C68_1 C67_1 C66_1 111.7(11) . . ? 
C71_1 C70_1 C61_1 123.6(13) . . ? 
C71_1 C70_1 N74_1 118.7(14) . . ? 
C61_1 C70_1 N74_1 117.6(12) . . ? 
C70_1 C71_1 C72_1 120.2(14) . . ? 
C73_1 C72_1 C71_1 120.7(13) . . ? 
C72_1 C73_1 C62_1 120.2(13) . . ? 
O75_1 N74_1 O76_1 118.1(15) . . ? 
O75_1 N74_1 C70_1 124.3(15) . . ? 
O76_1 N74_1 C70_1 117.2(12) . . ? 
N102_2 C101_2 C406_5 109.1(9) . . ? 
C103_2 N102_2 C101_2 126.0(9) . . ? 
O104_2 C103_2 N102_2 122.4(12) . . ? 
O104_2 C103_2 C105_2 124.3(12) . . ? 
N102_2 C103_2 C105_2 113.2(10) . . ? 
N106_2 C105_2 C110_2 124.0(12) . . ? 
N106_2 C105_2 C103_2 117.4(11) . . ? 
C110_2 C105_2 C103_2 118.6(10) . . ? 
C105_2 N106_2 C107_2 117.5(10) . . ? 
N106_2 C107_2 C108_2 122.1(11) . . ? 
N106_2 C107_2 C116_2 117.9(11) . . ? 
C108_2 C107_2 C116_2 120.1(12) . . ? 
C107_2 C108_2 C109_2 118.6(12) . . ? 
C107_2 C108_2 C119_2 118.8(11) . . ? 
C109_2 C108_2 C119_2 122.6(12) . . ? 
O111_2 C109_2 C110_2 122.1(11) . . ? 
O111_2 C109_2 C108_2 118.3(12) . . ? 
C110_2 C109_2 C108_2 119.6(12) . . ? 
C109_2 C110_2 C105_2 118.2(11) . . ? 
C109_2 O111_2 C112_2 120.2(10) . . ? 
O111_2 C112_2 C113_2 111.8(11) . . ? 
C115_2 C113_2 C114_2 111.2(11) . . ? 
C115_2 C113_2 C112_2 111.2(12) . . ? 
C114_2 C113_2 C112_2 111.3(12) . . ? 
C117_2 C116_2 N120_2 123.3(11) . . ? 
C117_2 C116_2 C107_2 121.0(12) . . ? 
N120_2 C116_2 C107_2 115.7(11) . . ? 
C116_2 C117_2 C118_2 119.2(12) . . ? 
C117_2 C118_2 C119_2 121.4(13) . . ? 
C118_2 C119_2 C108_2 119.5(12) . . ? 
C121_2 N120_2 C116_2 131.5(11) . . ? 
O122_2 C121_2 N120_2 124.5(12) . . ? 
O122_2 C121_2 C123_2 121.0(11) . . ? 
N120_2 C121_2 C123_2 114.5(11) . . ? 
N124_2 C123_2 C128_2 120.8(13) . . ? 
N124_2 C123_2 C121_2 117.4(11) . . ? 
C128_2 C123_2 C121_2 121.7(11) . . ? 
C123_2 N124_2 C125_2 118.8(10) . . ? 
N124_2 C125_2 C134_2 118.5(11) . . ? 
N124_2 C125_2 C126_2 121.2(12) . . ? 
C134_2 C125_2 C126_2 120.2(13) . . ? 
C137_2 C126_2 C127_2 124.2(13) . . ? 
C137_2 C126_2 C125_2 117.5(13) . . ? 
C127_2 C126_2 C125_2 118.3(13) . . ? 
O129_2 C127_2 C128_2 126.2(13) . . ? 
O129_2 C127_2 C126_2 115.5(14) . . ? 
C128_2 C127_2 C126_2 118.3(12) . . ? 
C127_2 C128_2 C123_2 122.4(13) . . ? 
C127_2 O129_2 C130_2 118.8(12) . . ? 
O129_2 C130_2 C131_2 106.6(13) . . ? 
C132_2 C131_2 C133_2 111.9(14) . . ? 
C132_2 C131_2 C130_2 109.1(16) . . ? 
C133_2 C131_2 C130_2 107.0(16) . . ? 
C135_2 C134_2 N138_2 125.9(12) . . ? 
C135_2 C134_2 C125_2 120.7(13) . . ? 
N138_2 C134_2 C125_2 113.3(12) . . ? 
C134_2 C135_2 C136_2 120.0(14) . . ? 
C137_2 C136_2 C135_2 120.8(15) . . ? 
C126_2 C137_2 C136_2 120.7(14) . . ? 
C139_2 N138_2 C134_2 128.1(11) . . ? 
O140_2 C139_2 N138_2 125.4(12) . . ? 
O140_2 C139_2 C141_2 122.4(11) . . ? 
N138_2 C139_2 C141_2 112.1(12) . . ? 
N142_2 C141_2 C146_2 123.6(12) . . ? 
N142_2 C141_2 C139_2 116.1(10) . . ? 
C146_2 C141_2 C139_2 120.3(12) . . ? 
C141_2 N142_2 C143_2 116.3(10) . . ? 
N142_2 C143_2 C144_2 121.1(12) . . ? 
N142_2 C143_2 C152_2 117.2(10) . . ? 
C144_2 C143_2 C152_2 121.7(12) . . ? 
C145_2 C144_2 C143_2 120.2(12) . . ? 
C145_2 C144_2 C155_2 124.1(11) . . ? 
C143_2 C144_2 C155_2 115.7(12) . . ? 
O147_2 C145_2 C146_2 126.1(12) . . ? 
O147_2 C145_2 C144_2 118.0(12) . . ? 
C146_2 C145_2 C144_2 115.9(10) . . ? 
C145_2 C146_2 C141_2 122.9(12) . . ? 
C145_2 O147_2 C148_2 119.4(10) . . ? 
O147_2 C148_2 C149_2 111.3(11) . . ? 
C151_2 C149_2 C148_2 114.9(12) . . ? 
C151_2 C149_2 C150_2 108.1(10) . . ? 
C148_2 C149_2 C150_2 109.0(11) . . ? 
C153_2 C152_2 C143_2 119.6(11) . . ? 
C153_2 C152_2 N156_2 125.4(12) . . ? 
C143_2 C152_2 N156_2 115.0(11) . . ? 
C152_2 C153_2 C154_2 119.6(13) . . ? 
C155_2 C154_2 C153_2 121.6(13) . . ? 
C154_2 C155_2 C144_2 121.6(12) . . ? 
C157_2 N156_2 C152_2 128.4(11) . . ? 
O158_2 C157_2 N156_2 124.3(11) . . ? 
O158_2 C157_2 C159_2 124.1(13) . . ? 
N156_2 C157_2 C159_2 111.6(13) . . ? 
N160_2 C159_2 C164_2 124.4(12) . . ? 
N160_2 C159_2 C157_2 117.8(12) . . ? 
C164_2 C159_2 C157_2 117.8(13) . . ? 
C159_2 N160_2 C161_2 118.9(11) . . ? 
N160_2 C161_2 C170_2 122.3(12) . . ? 
N160_2 C161_2 C162_2 120.5(13) . . ? 
C170_2 C161_2 C162_2 117.2(12) . . ? 
C173_2 C162_2 C163_2 126.0(13) . . ? 
C173_2 C162_2 C161_2 117.0(14) . . ? 
C163_2 C162_2 C161_2 116.9(12) . . ? 
O165_2 C163_2 C164_2 125.0(15) . . ? 
O165_2 C163_2 C162_2 113.8(13) . . ? 
C164_2 C163_2 C162_2 121.2(12) . . ? 
C163_2 C164_2 C159_2 117.6(14) . . ? 
C163_2 O165_2 C166_2 118.1(12) . . ? 
O165_2 C166_2 C167_2 116.1(16) . . ? 
C169_2 C167_2 C168_2 109.0(16) . . ? 
C169_2 C167_2 C166_2 104.6(18) . . ? 
C168_2 C167_2 C166_2 109.8(19) . . ? 
C171_2 C170_2 C161_2 121.6(13) . . ? 
C171_2 C170_2 N174_2 118.5(14) . . ? 
C161_2 C170_2 N174_2 119.9(12) . . ? 
C170_2 C171_2 C172_2 119.5(15) . . ? 
C173_2 C172_2 C171_2 121.2(14) . . ? 
C172_2 C173_2 C162_2 123.2(14) . . ? 
O175_2 N174_2 O176_2 123.3(14) . . ? 
O175_2 N174_2 C170_2 119.8(14) . . ? 
O176_2 N174_2 C170_2 116.5(13) . . ? 
N202_3 C201_3 C413_5 111.3(9) . . ? 
C203_3 N202_3 C201_3 125.5(10) . . ? 
O204_3 C203_3 N202_3 122.7(12) . . ? 
O204_3 C203_3 C205_3 122.6(12) . . ? 
N202_3 C203_3 C205_3 114.6(11) . . ? 
N206_3 C205_3 C210_3 124.5(13) . . ? 
N206_3 C205_3 C203_3 115.4(12) . . ? 
C210_3 C205_3 C203_3 120.0(12) . . ? 
C205_3 N206_3 C207_3 117.2(11) . . ? 
N206_3 C207_3 C216_3 117.2(12) . . ? 
N206_3 C207_3 C208_3 121.9(12) . . ? 
C216_3 C207_3 C208_3 120.8(13) . . ? 
C209_3 C208_3 C207_3 118.0(13) . . ? 
C209_3 C208_3 C219_3 124.3(14) . . ? 
C207_3 C208_3 C219_3 117.7(14) . . ? 
O211_3 C209_3 C210_3 126.5(14) . . ? 
O211_3 C209_3 C208_3 115.1(14) . . ? 
C210_3 C209_3 C208_3 118.4(13) . . ? 
C209_3 C210_3 C205_3 120.0(13) . . ? 
C209_3 O211_3 C212_3 117.2(14) . . ? 
O211_3 C212_3 C213_3 117.5(16) . . ? 
C212_3 C213_3 C215_3 108.7(17) . . ? 
C212_3 C213_3 C214_3 108.7(18) . . ? 
C215_3 C213_3 C214_3 104.5(13) . . ? 
N220_3 C216_3 C217_3 125.1(12) . . ? 
N220_3 C216_3 C207_3 116.9(12) . . ? 
C217_3 C216_3 C207_3 118.0(13) . . ? 
C218_3 C217_3 C216_3 120.8(14) . . ? 
C219_3 C218_3 C217_3 121.6(15) . . ? 
C218_3 C219_3 C208_3 120.9(14) . . ? 
C221_3 N220_3 C216_3 131.0(11) . . ? 
O222_3 C221_3 N220_3 122.8(13) . . ? 
O222_3 C221_3 C223_3 122.1(12) . . ? 
N220_3 C221_3 C223_3 115.1(11) . . ? 
N224_3 C223_3 C228_3 124.0(13) . . ? 
N224_3 C223_3 C221_3 117.0(12) . . ? 
C228_3 C223_3 C221_3 119.0(11) . . ? 
C223_3 N224_3 C225_3 116.5(11) . . ? 
N224_3 C225_3 C226_3 123.2(12) . . ? 
N224_3 C225_3 C234_3 116.5(12) . . ? 
C226_3 C225_3 C234_3 120.2(13) . . ? 
C225_3 C226_3 C227_3 117.2(13) . . ? 
C225_3 C226_3 C237_3 117.6(13) . . ? 
C227_3 C226_3 C237_3 125.1(13) . . ? 
O229_3 C227_3 C228_3 125.0(13) . . ? 
O229_3 C227_3 C226_3 114.9(14) . . ? 
C228_3 C227_3 C226_3 120.1(13) . . ? 
C227_3 C228_3 C223_3 118.9(12) . . ? 
C227_3 O229_3 C230_3 119.3(13) . . ? 
O229_3 C230_3 C231_3 116.8(15) . . ? 
C233_3 C231_3 C230_3 93.9(17) . . ? 
C233_3 C231_3 C232_3 106.1(14) . . ? 
C230_3 C231_3 C232_3 114.2(18) . . ? 
C235_3 C234_3 N238_3 126.0(12) . . ? 
C235_3 C234_3 C225_3 119.1(13) . . ? 
N238_3 C234_3 C225_3 114.9(12) . . ? 
C234_3 C235_3 C236_3 122.0(14) . . ? 
C237_3 C236_3 C235_3 120.7(15) . . ? 
C236_3 C237_3 C226_3 120.2(14) . . ? 
C239_3 N238_3 C234_3 129.3(12) . . ? 
O240_3 C239_3 N238_3 123.0(13) . . ? 
O240_3 C239_3 C241_3 122.2(12) . . ? 
N238_3 C239_3 C241_3 114.7(13) . . ? 
N242_3 C241_3 C246_3 125.4(14) . . ? 
N242_3 C241_3 C239_3 116.1(12) . . ? 
C246_3 C241_3 C239_3 118.6(13) . . ? 
C241_3 N242_3 C243_3 116.6(11) . . ? 
N242_3 C243_3 C244_3 123.7(13) . . ? 
N242_3 C243_3 C252_3 114.9(11) . . ? 
C244_3 C243_3 C252_3 121.4(14) . . ? 
C245_3 C244_3 C243_3 118.2(14) . . ? 
C245_3 C244_3 C255_3 122.8(13) . . ? 
C243_3 C244_3 C255_3 119.0(14) . . ? 
O247_3 C245_3 C244_3 117.4(15) . . ? 
O247_3 C245_3 C246_3 122.3(15) . . ? 
C244_3 C245_3 C246_3 120.2(12) . . ? 
C245_3 C246_3 C241_3 115.8(14) . . ? 
C245_3 O247_3 C248_3 120.2(14) . . ? 
O247_3 C248_3 C249_3 108.6(15) . . ? 
C250_3 C249_3 C251_3 106.4(15) . . ? 
C250_3 C249_3 C248_3 105.7(18) . . ? 
C251_3 C249_3 C248_3 106(2) . . ? 
C253_3 C252_3 N256_3 122.0(13) . . ? 
C253_3 C252_3 C243_3 120.7(13) . . ? 
N256_3 C252_3 C243_3 117.2(13) . . ? 
C252_3 C253_3 C254_3 117.6(15) . . ? 
C255_3 C254_3 C253_3 121.7(15) . . ? 
C254_3 C255_3 C244_3 119.6(14) . . ? 
C257_3 N256_3 C252_3 131.3(12) . . ? 
O258_3 C257_3 N256_3 123.1(12) . . ? 
O258_3 C257_3 C259_3 123.9(13) . . ? 
N256_3 C257_3 C259_3 113.0(13) . . ? 
N260_3 C259_3 C264_3 122.6(12) . . ? 
N260_3 C259_3 C257_3 118.0(12) . . ? 
C264_3 C259_3 C257_3 119.3(13) . . ? 
C259_3 N260_3 C261_3 117.9(11) . . ? 
N260_3 C261_3 C262_3 120.8(13) . . ? 
N260_3 C261_3 C270_3 119.2(12) . . ? 
C262_3 C261_3 C270_3 120.1(13) . . ? 
C261_3 C262_3 C263_3 118.8(12) . . ? 
C261_3 C262_3 C273_3 117.8(14) . . ? 
C263_3 C262_3 C273_3 123.4(12) . . ? 
C264_3 C263_3 O265_3 124.5(14) . . ? 
C264_3 C263_3 C262_3 120.6(12) . . ? 
O265_3 C263_3 C262_3 114.8(12) . . ? 
C263_3 C264_3 C259_3 119.1(13) . . ? 
C263_3 O265_3 C266_3 117.3(11) . . ? 
O265_3 C266_3 C267_3 107.8(12) . . ? 
C266_3 C267_3 C268_3 113.3(14) . . ? 
C266_3 C267_3 C269_3 108.0(14) . . ? 
C268_3 C267_3 C269_3 107.3(12) . . ? 
C271_3 C270_3 C261_3 119.6(13) . . ? 
C271_3 C270_3 N274_3 116.6(14) . . ? 
C261_3 C270_3 N274_3 123.7(13) . . ? 
C270_3 C271_3 C272_3 121.1(14) . . ? 
C273_3 C272_3 C271_3 120.5(14) . . ? 
C272_3 C273_3 C262_3 120.8(13) . . ? 
O276_3 N274_3 O275_3 122.2(14) . . ? 
O276_3 N274_3 C270_3 117.4(14) . . ? 
O275_3 N274_3 C270_3 120.5(14) . . ? 
N302_4 C301_4 C415_5 109.4(9) . . ? 
C303_4 N302_4 C301_4 124.6(10) . . ? 
O304_4 C303_4 N302_4 123.8(12) . . ? 
O304_4 C303_4 C305_4 122.4(11) . . ? 
N302_4 C303_4 C305_4 113.7(11) . . ? 
N306_4 C305_4 C310_4 125.5(13) . . ? 
N306_4 C305_4 C303_4 116.3(11) . . ? 
C310_4 C305_4 C303_4 118.3(12) . . ? 
C305_4 N306_4 C307_4 117.0(11) . . ? 
N306_4 C307_4 C308_4 122.0(12) . . ? 
N306_4 C307_4 C316_4 117.4(12) . . ? 
C308_4 C307_4 C316_4 120.4(13) . . ? 
C309_4 C308_4 C307_4 119.3(14) . . ? 
C309_4 C308_4 C319_4 123.4(13) . . ? 
C307_4 C308_4 C319_4 117.3(13) . . ? 
O311_4 C309_4 C310_4 123.6(14) . . ? 
O311_4 C309_4 C308_4 116.7(14) . . ? 
C310_4 C309_4 C308_4 119.7(12) . . ? 
C309_4 C310_4 C305_4 116.5(13) . . ? 
C309_4 O311_4 C312_4 120.3(13) . . ? 
O311_4 C312_4 C313_4 116.4(15) . . ? 
C314_4 C313_4 C312_4 105.7(17) . . ? 
C314_4 C313_4 C315_4 109.7(15) . . ? 
C312_4 C313_4 C315_4 107.1(18) . . ? 
C317_4 C316_4 N320_4 123.3(12) . . ? 
C317_4 C316_4 C307_4 121.6(13) . . ? 
N320_4 C316_4 C307_4 115.1(12) . . ? 
C316_4 C317_4 C318_4 119.3(14) . . ? 
C319_4 C318_4 C317_4 119.4(15) . . ? 
C318_4 C319_4 C308_4 121.9(14) . . ? 
C321_4 N320_4 C316_4 130.7(12) . . ? 
O322_4 C321_4 N320_4 126.4(14) . . ? 
O322_4 C321_4 C323_4 121.8(12) . . ? 
N320_4 C321_4 C323_4 111.7(11) . . ? 
N324_4 C323_4 C328_4 122.8(13) . . ? 
N324_4 C323_4 C321_4 118.7(11) . . ? 
C328_4 C323_4 C321_4 118.5(12) . . ? 
C325_4 N324_4 C323_4 117.4(10) . . ? 
N324_4 C325_4 C326_4 123.5(12) . . ? 
N324_4 C325_4 C334_4 117.8(10) . . ? 
C326_4 C325_4 C334_4 118.7(12) . . ? 
C337_4 C326_4 C325_4 118.8(12) . . ? 
C337_4 C326_4 C327_4 124.1(11) . . ? 
C325_4 C326_4 C327_4 117.1(13) . . ? 
O329_4 C327_4 C328_4 125.4(13) . . ? 
O329_4 C327_4 C326_4 115.8(13) . . ? 
C328_4 C327_4 C326_4 118.6(11) . . ? 
C327_4 C328_4 C323_4 119.9(12) . . ? 
C327_4 O329_4 C330_4 118.5(12) . . ? 
O329_4 C330_4 C331_4 116.7(16) . . ? 
C332_4 C331_4 C333_4 112.2(17) . . ? 
C332_4 C331_4 C330_4 112(2) . . ? 
C333_4 C331_4 C330_4 103.5(19) . . ? 
C335_4 C334_4 C325_4 120.3(11) . . ? 
C335_4 C334_4 N338_4 125.5(11) . . ? 
C325_4 C334_4 N338_4 114.2(11) . . ? 
C334_4 C335_4 C336_4 119.8(12) . . ? 
C337_4 C336_4 C335_4 121.4(13) . . ? 
C336_4 C337_4 C326_4 120.5(12) . . ? 
C339_4 N338_4 C334_4 130.7(11) . . ? 
O340_4 C339_4 N338_4 124.8(12) . . ? 
O340_4 C339_4 C341_4 121.8(11) . . ? 
N338_4 C339_4 C341_4 113.3(12) . . ? 
N342_4 C341_4 C346_4 123.0(11) . . ? 
N342_4 C341_4 C339_4 114.9(11) . . ? 
C346_4 C341_4 C339_4 121.7(12) . . ? 
C341_4 N342_4 C343_4 116.7(10) . . ? 
N342_4 C343_4 C344_4 123.7(12) . . ? 
N342_4 C343_4 C352_4 115.3(10) . . ? 
C344_4 C343_4 C352_4 121.0(12) . . ? 
C343_4 C344_4 C345_4 118.1(11) . . ? 
C343_4 C344_4 C355_4 118.0(13) . . ? 
C345_4 C344_4 C355_4 123.9(11) . . ? 
O347_4 C345_4 C346_4 125.6(13) . . ? 
O347_4 C345_4 C344_4 117.0(11) . . ? 
C346_4 C345_4 C344_4 117.4(10) . . ? 
C345_4 C346_4 C341_4 120.9(12) . . ? 
C345_4 O347_4 C348_4 120.2(10) . . ? 
O347_4 C348_4 C349_4 110.3(11) . . ? 
C350_4 C349_4 C351_4 107.8(12) . . ? 
C350_4 C349_4 C348_4 110.5(12) . . ? 
C351_4 C349_4 C348_4 109.3(13) . . ? 
N356_4 C352_4 C353_4 126.3(12) . . ? 
N356_4 C352_4 C343_4 115.3(11) . . ? 
C353_4 C352_4 C343_4 118.4(11) . . ? 
C354_4 C353_4 C352_4 119.0(13) . . ? 
C355_4 C354_4 C353_4 123.5(13) . . ? 
C354_4 C355_4 C344_4 120.1(12) . . ? 
C357_4 N356_4 C352_4 131.0(11) . . ? 
O358_4 C357_4 N356_4 124.0(12) . . ? 
O358_4 C357_4 C359_4 123.1(14) . . ? 
N356_4 C357_4 C359_4 112.9(13) . . ? 
N360_4 C359_4 C364_4 124.0(12) . . ? 
N360_4 C359_4 C357_4 116.0(12) . . ? 
C364_4 C359_4 C357_4 119.9(14) . . ? 
C359_4 N360_4 C361_4 117.8(11) . . ? 
N360_4 C361_4 C362_4 122.4(14) . . ? 
N360_4 C361_4 C370_4 119.9(12) . . ? 
C362_4 C361_4 C370_4 117.7(13) . . ? 
C361_4 C362_4 C373_4 120.3(15) . . ? 
C361_4 C362_4 C363_4 117.6(12) . . ? 
C373_4 C362_4 C363_4 122.0(13) . . ? 
O365_4 C363_4 C364_4 127.2(14) . . ? 
O365_4 C363_4 C362_4 114.8(12) . . ? 
C364_4 C363_4 C362_4 118.0(12) . . ? 
C363_4 C364_4 C359_4 120.0(14) . . ? 
C363_4 O365_4 C366_4 119.1(11) . . ? 
O365_4 C366_4 C367_4 109.6(13) . . ? 
C369_4 C367_4 C368_4 110.2(14) . . ? 
C369_4 C367_4 C366_4 110.4(14) . . ? 
C368_4 C367_4 C366_4 112.6(14) . . ? 
C371_4 C370_4 C361_4 123.3(14) . . ? 
C371_4 C370_4 N374_4 117.0(16) . . ? 
C361_4 C370_4 N374_4 119.7(13) . . ? 
C370_4 C371_4 C372_4 116.3(16) . . ? 
C373_4 C372_4 C371_4 122.3(15) . . ? 
C372_4 C373_4 C362_4 119.9(15) . . ? 
O376_4 N374_4 O375_4 117.4(17) . . ? 
O376_4 N374_4 C370_4 124.9(17) . . ? 
O375_4 N374_4 C370_4 116.2(16) . . ? 
C402_5 N401_5 C406_5 115.6(10) . . ? 
N401_5 C402_5 C403_5 124.6(11) . . ? 
N401_5 C402_5 C1_1 117.0(11) . . ? 
C403_5 C402_5 C1_1 118.3(11) . . ? 
C402_5 C403_5 C404_5 116.7(12) . . ? 
C405_5 C404_5 C403_5 120.2(13) . . ? 
C405_5 C404_5 O407_5 117.4(11) . . ? 
C403_5 C404_5 O407_5 122.3(12) . . ? 
C404_5 C405_5 C406_5 119.9(12) . . ? 
C405_5 C406_5 N401_5 122.8(11) . . ? 
C405_5 C406_5 C101_2 122.2(11) . . ? 
N401_5 C406_5 C101_2 115.0(11) . . ? 
C404_5 O407_5 C408_5 117.7(10) . . ? 
O407_5 C408_5 C409_5 110.9(11) . . ? 
O410_5 C409_5 C408_5 113.4(10) . . ? 
C411_5 O410_5 C409_5 118.8(10) . . ? 
O410_5 C411_5 C416_5 117.2(11) . . ? 
O410_5 C411_5 C412_5 123.5(11) . . ? 
C416_5 C411_5 C412_5 119.2(11) . . ? 
C413_5 C412_5 C411_5 117.6(11) . . ? 
N414_5 C413_5 C412_5 124.8(11) . . ? 
N414_5 C413_5 C201_3 115.3(11) . . ? 
C412_5 C413_5 C201_3 119.9(10) . . ? 
C415_5 N414_5 C413_5 116.2(10) . . ? 
N414_5 C415_5 C416_5 123.4(10) . . ? 
N414_5 C415_5 C301_4 115.8(11) . . ? 
C416_5 C415_5 C301_4 120.8(11) . . ? 
C411_5 C416_5 C415_5 118.8(11) . . ? 
C3_6 C2_6 Cl1_6 118.1(16) . . ? 
C2_6 C3_6 Cl4_6 114.3(15) . . ? 
O14_6 C13_6 O13_6 15(5) . . ? 
O16_6 O15_6 C15_6 21(4) . . ? 
O16_6 C15_6 O15_6 14(3) . . ? 
O15_6 O16_6 C15_6 146(6) . . ? 
C21_6 O21_6 O22_6 73.7(16) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C402_5 C1_1 N2_1 C3_1 173.2(10) . . . . ? 
C1_1 N2_1 C3_1 O4_1 1.6(18) . . . . ? 
C1_1 N2_1 C3_1 C5_1 -176.7(10) . . . . ? 
O4_1 C3_1 C5_1 N6_1 171.7(11) . . . . ? 
N2_1 C3_1 C5_1 N6_1 -10.0(15) . . . . ? 
O4_1 C3_1 C5_1 C10_1 -10.3(17) . . . . ? 
N2_1 C3_1 C5_1 C10_1 168.0(11) . . . . ? 
C10_1 C5_1 N6_1 C7_1 -1.2(17) . . . . ? 
C3_1 C5_1 N6_1 C7_1 176.6(10) . . . . ? 
C5_1 N6_1 C7_1 C8_1 0.8(17) . . . . ? 
C5_1 N6_1 C7_1 C16_1 -179.1(10) . . . . ? 
N6_1 C7_1 C8_1 C19_1 -178.2(11) . . . . ? 
C16_1 C7_1 C8_1 C19_1 1.7(18) . . . . ? 
N6_1 C7_1 C8_1 C9_1 1.2(19) . . . . ? 
C16_1 C7_1 C8_1 C9_1 -178.9(11) . . . . ? 
C7_1 C8_1 C9_1 O11_1 179.9(12) . . . . ? 
C19_1 C8_1 C9_1 O11_1 -1(2) . . . . ? 
C7_1 C8_1 C9_1 C10_1 -2.8(19) . . . . ? 
C19_1 C8_1 C9_1 C10_1 176.5(12) . . . . ? 
O11_1 C9_1 C10_1 C5_1 179.6(12) . . . . ? 
C8_1 C9_1 C10_1 C5_1 2.4(19) . . . . ? 
N6_1 C5_1 C10_1 C9_1 -0.4(19) . . . . ? 
C3_1 C5_1 C10_1 C9_1 -178.2(11) . . . . ? 
C10_1 C9_1 O11_1 C12_1 3(2) . . . . ? 
C8_1 C9_1 O11_1 C12_1 -179.6(14) . . . . ? 
C9_1 O11_1 C12_1 C13_1 175.4(15) . . . . ? 
O11_1 C12_1 C13_1 C14_1 169.2(16) . . . . ? 
O11_1 C12_1 C13_1 C15_1 -82.1(19) . . . . ? 
N6_1 C7_1 C16_1 C17_1 177.3(10) . . . . ? 
C8_1 C7_1 C16_1 C17_1 -2.7(18) . . . . ? 
N6_1 C7_1 C16_1 N20_1 -4.6(16) . . . . ? 
C8_1 C7_1 C16_1 N20_1 175.5(11) . . . . ? 
N20_1 C16_1 C17_1 C18_1 -176.4(11) . . . . ? 
C7_1 C16_1 C17_1 C18_1 1.6(18) . . . . ? 
C16_1 C17_1 C18_1 C19_1 0(2) . . . . ? 
C17_1 C18_1 C19_1 C8_1 -1(2) . . . . ? 
C7_1 C8_1 C19_1 C18_1 0.2(19) . . . . ? 
C9_1 C8_1 C19_1 C18_1 -179.1(12) . . . . ? 
C17_1 C16_1 N20_1 C21_1 -5(2) . . . . ? 
C7_1 C16_1 N20_1 C21_1 176.9(10) . . . . ? 
C16_1 N20_1 C21_1 O22_1 -6.9(19) . . . . ? 
C16_1 N20_1 C21_1 C23_1 175.1(10) . . . . ? 
O22_1 C21_1 C23_1 N24_1 169.4(10) . . . . ? 
N20_1 C21_1 C23_1 N24_1 -12.6(15) . . . . ? 
O22_1 C21_1 C23_1 C28_1 -9.4(17) . . . . ? 
N20_1 C21_1 C23_1 C28_1 168.7(10) . . . . ? 
C28_1 C23_1 N24_1 C25_1 -2.2(17) . . . . ? 
C21_1 C23_1 N24_1 C25_1 179.1(10) . . . . ? 
C23_1 N24_1 C25_1 C26_1 0.3(18) . . . . ? 
C23_1 N24_1 C25_1 C34_1 179.0(10) . . . . ? 
N24_1 C25_1 C26_1 C27_1 1(2) . . . . ? 
C34_1 C25_1 C26_1 C27_1 -177.6(11) . . . . ? 
N24_1 C25_1 C26_1 C37_1 -175.7(12) . . . . ? 
C34_1 C25_1 C26_1 C37_1 5.7(18) . . . . ? 
C25_1 C26_1 C27_1 C28_1 -1(2) . . . . ? 
C37_1 C26_1 C27_1 C28_1 176.0(12) . . . . ? 
C25_1 C26_1 C27_1 O29_1 -179.9(11) . . . . ? 
C37_1 C26_1 C27_1 O29_1 -3(2) . . . . ? 
O29_1 C27_1 C28_1 C23_1 178.0(12) . . . . ? 
C26_1 C27_1 C28_1 C23_1 -1(2) . . . . ? 
N24_1 C23_1 C28_1 C27_1 2.8(19) . . . . ? 
C21_1 C23_1 C28_1 C27_1 -178.5(12) . . . . ? 
C28_1 C27_1 O29_1 C30_1 -2(2) . . . . ? 
C26_1 C27_1 O29_1 C30_1 177.8(14) . . . . ? 
C27_1 O29_1 C30_1 C31_1 173.9(18) . . . . ? 
O29_1 C30_1 C31_1 C33_1 -65(2) . . . . ? 
O29_1 C30_1 C31_1 C32_1 44(3) . . . . ? 
N24_1 C25_1 C34_1 C35_1 176.0(11) . . . . ? 
C26_1 C25_1 C34_1 C35_1 -5.3(19) . . . . ? 
N24_1 C25_1 C34_1 N38_1 -6.0(17) . . . . ? 
C26_1 C25_1 C34_1 N38_1 172.7(11) . . . . ? 
N38_1 C34_1 C35_1 C36_1 -177.7(11) . . . . ? 
C25_1 C34_1 C35_1 C36_1 0.1(19) . . . . ? 
C34_1 C35_1 C36_1 C37_1 4.5(19) . . . . ? 
C35_1 C36_1 C37_1 C26_1 -4(2) . . . . ? 
C25_1 C26_1 C37_1 C36_1 -1(2) . . . . ? 
C27_1 C26_1 C37_1 C36_1 -177.6(13) . . . . ? 
C35_1 C34_1 N38_1 C39_1 1(2) . . . . ? 
C25_1 C34_1 N38_1 C39_1 -177.4(12) . . . . ? 
C34_1 N38_1 C39_1 O40_1 -8(2) . . . . ? 
C34_1 N38_1 C39_1 C41_1 171.7(11) . . . . ? 
O40_1 C39_1 C41_1 N42_1 160.9(12) . . . . ? 
N38_1 C39_1 C41_1 N42_1 -18.6(16) . . . . ? 
O40_1 C39_1 C41_1 C46_1 -23.7(19) . . . . ? 
N38_1 C39_1 C41_1 C46_1 156.8(11) . . . . ? 
C46_1 C41_1 N42_1 C43_1 -0.5(17) . . . . ? 
C39_1 C41_1 N42_1 C43_1 174.8(11) . . . . ? 
C41_1 N42_1 C43_1 C44_1 -3.2(17) . . . . ? 
C41_1 N42_1 C43_1 C52_1 179.4(10) . . . . ? 
N42_1 C43_1 C44_1 C45_1 4.4(18) . . . . ? 
C52_1 C43_1 C44_1 C45_1 -178.3(11) . . . . ? 
N42_1 C43_1 C44_1 C55_1 -175.5(12) . . . . ? 
C52_1 C43_1 C44_1 C55_1 1.8(18) . . . . ? 
C43_1 C44_1 C45_1 O47_1 179.5(11) . . . . ? 
C55_1 C44_1 C45_1 O47_1 -1(2) . . . . ? 
C43_1 C44_1 C45_1 C46_1 -2.0(19) . . . . ? 
C55_1 C44_1 C45_1 C46_1 177.9(13) . . . . ? 
O47_1 C45_1 C46_1 C41_1 177.1(11) . . . . ? 
C44_1 C45_1 C46_1 C41_1 -1.3(19) . . . . ? 
N42_1 C41_1 C46_1 C45_1 2.7(19) . . . . ? 
C39_1 C41_1 C46_1 C45_1 -172.3(12) . . . . ? 
C46_1 C45_1 O47_1 C48_1 -4.1(19) . . . . ? 
C44_1 C45_1 O47_1 C48_1 174.3(12) . . . . ? 
C45_1 O47_1 C48_1 C49_1 179.3(13) . . . . ? 
O47_1 C48_1 C49_1 C51_1 60.9(18) . . . . ? 
O47_1 C48_1 C49_1 C50_1 -179.4(13) . . . . ? 
N42_1 C43_1 C52_1 N56_1 -6.4(16) . . . . ? 
C44_1 C43_1 C52_1 N56_1 176.2(10) . . . . ? 
N42_1 C43_1 C52_1 C53_1 175.2(11) . . . . ? 
C44_1 C43_1 C52_1 C53_1 -2.3(18) . . . . ? 
N56_1 C52_1 C53_1 C54_1 -175.8(11) . . . . ? 
C43_1 C52_1 C53_1 C54_1 2.4(18) . . . . ? 
C52_1 C53_1 C54_1 C55_1 -2(2) . . . . ? 
C53_1 C54_1 C55_1 C44_1 2(2) . . . . ? 
C43_1 C44_1 C55_1 C54_1 -1.6(19) . . . . ? 
C45_1 C44_1 C55_1 C54_1 178.6(13) . . . . ? 
C53_1 C52_1 N56_1 C57_1 -9(2) . . . . ? 
C43_1 C52_1 N56_1 C57_1 172.2(11) . . . . ? 
C52_1 N56_1 C57_1 O58_1 1(2) . . . . ? 
C52_1 N56_1 C57_1 C59_1 179.3(11) . . . . ? 
O58_1 C57_1 C59_1 N60_1 164.5(11) . . . . ? 
N56_1 C57_1 C59_1 N60_1 -14.0(15) . . . . ? 
O58_1 C57_1 C59_1 C64_1 -19.3(18) . . . . ? 
N56_1 C57_1 C59_1 C64_1 162.2(10) . . . . ? 
C64_1 C59_1 N60_1 C61_1 2.6(17) . . . . ? 
C57_1 C59_1 N60_1 C61_1 178.6(9) . . . . ? 
C59_1 N60_1 C61_1 C62_1 -3.4(16) . . . . ? 
C59_1 N60_1 C61_1 C70_1 175.1(11) . . . . ? 
N60_1 C61_1 C62_1 C73_1 -179.0(10) . . . . ? 
C70_1 C61_1 C62_1 C73_1 2.4(16) . . . . ? 
N60_1 C61_1 C62_1 C63_1 1.2(17) . . . . ? 
C70_1 C61_1 C62_1 C63_1 -177.4(10) . . . . ? 
C73_1 C62_1 C63_1 O65_1 1.3(17) . . . . ? 
C61_1 C62_1 C63_1 O65_1 -178.9(9) . . . . ? 
C73_1 C62_1 C63_1 C64_1 -178.0(10) . . . . ? 
C61_1 C62_1 C63_1 C64_1 1.8(16) . . . . ? 
N60_1 C59_1 C64_1 C63_1 0.3(17) . . . . ? 
C57_1 C59_1 C64_1 C63_1 -175.5(10) . . . . ? 
O65_1 C63_1 C64_1 C59_1 178.3(10) . . . . ? 
C62_1 C63_1 C64_1 C59_1 -2.5(17) . . . . ? 
C64_1 C63_1 O65_1 C66_1 -5.8(17) . . . . ? 
C62_1 C63_1 O65_1 C66_1 175.0(10) . . . . ? 
C63_1 O65_1 C66_1 C67_1 -170.0(10) . . . . ? 
O65_1 C66_1 C67_1 C69_1 -177.0(11) . . . . ? 
O65_1 C66_1 C67_1 C68_1 62.9(15) . . . . ? 
N60_1 C61_1 C70_1 C71_1 179.7(11) . . . . ? 
C62_1 C61_1 C70_1 C71_1 -1.7(18) . . . . ? 
N60_1 C61_1 C70_1 N74_1 -2.2(18) . . . . ? 
C62_1 C61_1 C70_1 N74_1 176.3(10) . . . . ? 
C61_1 C70_1 C71_1 C72_1 1(2) . . . . ? 
N74_1 C70_1 C71_1 C72_1 -176.6(11) . . . . ? 
C70_1 C71_1 C72_1 C73_1 -2(2) . . . . ? 
C71_1 C72_1 C73_1 C62_1 2.4(19) . . . . ? 
C63_1 C62_1 C73_1 C72_1 176.9(11) . . . . ? 
C61_1 C62_1 C73_1 C72_1 -2.9(18) . . . . ? 
C71_1 C70_1 N74_1 O75_1 -150.3(15) . . . . ? 
C61_1 C70_1 N74_1 O75_1 32(2) . . . . ? 
C71_1 C70_1 N74_1 O76_1 38(2) . . . . ? 
C61_1 C70_1 N74_1 O76_1 -140.4(14) . . . . ? 
C406_5 C101_2 N102_2 C103_2 169.3(10) . . . . ? 
C101_2 N102_2 C103_2 O104_2 1.8(17) . . . . ? 
C101_2 N102_2 C103_2 C105_2 -174.4(9) . . . . ? 
O104_2 C103_2 C105_2 N106_2 174.7(9) . . . . ? 
N102_2 C103_2 C105_2 N106_2 -9.2(14) . . . . ? 
O104_2 C103_2 C105_2 C110_2 -6.0(16) . . . . ? 
N102_2 C103_2 C105_2 C110_2 170.2(9) . . . . ? 
C110_2 C105_2 N106_2 C107_2 -2.0(16) . . . . ? 
C103_2 C105_2 N106_2 C107_2 177.3(9) . . . . ? 
C105_2 N106_2 C107_2 C108_2 0.6(16) . . . . ? 
C105_2 N106_2 C107_2 C116_2 -179.5(9) . . . . ? 
N106_2 C107_2 C108_2 C109_2 0.8(17) . . . . ? 
C116_2 C107_2 C108_2 C109_2 -179.0(10) . . . . ? 
N106_2 C107_2 C108_2 C119_2 -177.2(10) . . . . ? 
C116_2 C107_2 C108_2 C119_2 2.9(17) . . . . ? 
C107_2 C108_2 C109_2 O111_2 -179.3(10) . . . . ? 
C119_2 C108_2 C109_2 O111_2 -1.4(17) . . . . ? 
C107_2 C108_2 C109_2 C110_2 -0.9(17) . . . . ? 
C119_2 C108_2 C109_2 C110_2 177.1(11) . . . . ? 
O111_2 C109_2 C110_2 C105_2 178.0(10) . . . . ? 
C108_2 C109_2 C110_2 C105_2 -0.4(17) . . . . ? 
N106_2 C105_2 C110_2 C109_2 1.9(17) . . . . ? 
C103_2 C105_2 C110_2 C109_2 -177.4(10) . . . . ? 
C110_2 C109_2 O111_2 C112_2 -1.6(17) . . . . ? 
C108_2 C109_2 O111_2 C112_2 176.8(10) . . . . ? 
C109_2 O111_2 C112_2 C113_2 -173.5(11) . . . . ? 
O111_2 C112_2 C113_2 C115_2 60.5(16) . . . . ? 
O111_2 C112_2 C113_2 C114_2 -174.8(11) . . . . ? 
N106_2 C107_2 C116_2 C117_2 177.5(10) . . . . ? 
C108_2 C107_2 C116_2 C117_2 -2.7(17) . . . . ? 
N106_2 C107_2 C116_2 N120_2 -4.5(15) . . . . ? 
C108_2 C107_2 C116_2 N120_2 175.4(10) . . . . ? 
N120_2 C116_2 C117_2 C118_2 -176.6(10) . . . . ? 
C107_2 C116_2 C117_2 C118_2 1.3(18) . . . . ? 
C116_2 C117_2 C118_2 C119_2 -0.3(18) . . . . ? 
C117_2 C118_2 C119_2 C108_2 0.7(18) . . . . ? 
C107_2 C108_2 C119_2 C118_2 -2.0(17) . . . . ? 
C109_2 C108_2 C119_2 C118_2 -179.9(11) . . . . ? 
C117_2 C116_2 N120_2 C121_2 -5.4(19) . . . . ? 
C107_2 C116_2 N120_2 C121_2 176.6(10) . . . . ? 
C116_2 N120_2 C121_2 O122_2 -4.8(19) . . . . ? 
C116_2 N120_2 C121_2 C123_2 175.0(11) . . . . ? 
O122_2 C121_2 C123_2 N124_2 165.2(10) . . . . ? 
N120_2 C121_2 C123_2 N124_2 -14.7(15) . . . . ? 
O122_2 C121_2 C123_2 C128_2 -17.9(18) . . . . ? 
N120_2 C121_2 C123_2 C128_2 162.2(10) . . . . ? 
C128_2 C123_2 N124_2 C125_2 0.2(16) . . . . ? 
C121_2 C123_2 N124_2 C125_2 177.2(11) . . . . ? 
C123_2 N124_2 C125_2 C134_2 178.9(10) . . . . ? 
C123_2 N124_2 C125_2 C126_2 -3.5(17) . . . . ? 
N124_2 C125_2 C126_2 C137_2 -176.1(12) . . . . ? 
C134_2 C125_2 C126_2 C137_2 1.4(19) . . . . ? 
N124_2 C125_2 C126_2 C127_2 5.9(18) . . . . ? 
C134_2 C125_2 C126_2 C127_2 -176.6(12) . . . . ? 
C137_2 C126_2 C127_2 O129_2 0(2) . . . . ? 
C125_2 C126_2 C127_2 O129_2 177.7(11) . . . . ? 
C137_2 C126_2 C127_2 C128_2 177.2(14) . . . . ? 
C125_2 C126_2 C127_2 C128_2 -5(2) . . . . ? 
O129_2 C127_2 C128_2 C123_2 178.9(11) . . . . ? 
C126_2 C127_2 C128_2 C123_2 2(2) . . . . ? 
N124_2 C123_2 C128_2 C127_2 0.6(19) . . . . ? 
C121_2 C123_2 C128_2 C127_2 -176.2(13) . . . . ? 
C128_2 C127_2 O129_2 C130_2 0(2) . . . . ? 
C126_2 C127_2 O129_2 C130_2 177.2(13) . . . . ? 
C127_2 O129_2 C130_2 C131_2 -175.7(13) . . . . ? 
O129_2 C130_2 C131_2 C132_2 167.1(16) . . . . ? 
O129_2 C130_2 C131_2 C133_2 -71.6(19) . . . . ? 
N124_2 C125_2 C134_2 C135_2 175.7(12) . . . . ? 
C126_2 C125_2 C134_2 C135_2 -1.9(19) . . . . ? 
N124_2 C125_2 C134_2 N138_2 -7.6(16) . . . . ? 
C126_2 C125_2 C134_2 N138_2 174.8(10) . . . . ? 
N138_2 C134_2 C135_2 C136_2 -175.6(12) . . . . ? 
C125_2 C134_2 C135_2 C136_2 1(2) . . . . ? 
C134_2 C135_2 C136_2 C137_2 1(2) . . . . ? 
C127_2 C126_2 C137_2 C136_2 178.1(13) . . . . ? 
C125_2 C126_2 C137_2 C136_2 0(2) . . . . ? 
C135_2 C136_2 C137_2 C126_2 -1(2) . . . . ? 
C135_2 C134_2 N138_2 C139_2 -15(2) . . . . ? 
C125_2 C134_2 N138_2 C139_2 168.7(11) . . . . ? 
C134_2 N138_2 C139_2 O140_2 1.3(19) . . . . ? 
C134_2 N138_2 C139_2 C141_2 -176.5(10) . . . . ? 
O140_2 C139_2 C141_2 N142_2 169.2(11) . . . . ? 
N138_2 C139_2 C141_2 N142_2 -12.9(15) . . . . ? 
O140_2 C139_2 C141_2 C146_2 -13.1(18) . . . . ? 
N138_2 C139_2 C141_2 C146_2 164.7(10) . . . . ? 
C146_2 C141_2 N142_2 C143_2 -0.9(16) . . . . ? 
C139_2 C141_2 N142_2 C143_2 176.6(9) . . . . ? 
C141_2 N142_2 C143_2 C144_2 -2.3(16) . . . . ? 
C141_2 N142_2 C143_2 C152_2 177.8(10) . . . . ? 
N142_2 C143_2 C144_2 C145_2 4.1(17) . . . . ? 
C152_2 C143_2 C144_2 C145_2 -176.0(11) . . . . ? 
N142_2 C143_2 C144_2 C155_2 -177.5(10) . . . . ? 
C152_2 C143_2 C144_2 C155_2 2.4(16) . . . . ? 
C143_2 C144_2 C145_2 O147_2 -179.4(9) . . . . ? 
C155_2 C144_2 C145_2 O147_2 2.3(17) . . . . ? 
C143_2 C144_2 C145_2 C146_2 -2.4(16) . . . . ? 
C155_2 C144_2 C145_2 C146_2 179.3(10) . . . . ? 
O147_2 C145_2 C146_2 C141_2 176.0(10) . . . . ? 
C144_2 C145_2 C146_2 C141_2 -0.8(17) . . . . ? 
N142_2 C141_2 C146_2 C145_2 2.6(18) . . . . ? 
C139_2 C141_2 C146_2 C145_2 -174.9(10) . . . . ? 
C146_2 C145_2 O147_2 C148_2 0.9(17) . . . . ? 
C144_2 C145_2 O147_2 C148_2 177.6(10) . . . . ? 
C145_2 O147_2 C148_2 C149_2 179.6(9) . . . . ? 
O147_2 C148_2 C149_2 C151_2 -166.2(11) . . . . ? 
O147_2 C148_2 C149_2 C150_2 72.4(14) . . . . ? 
N142_2 C143_2 C152_2 C153_2 175.9(10) . . . . ? 
C144_2 C143_2 C152_2 C153_2 -4.0(18) . . . . ? 
N142_2 C143_2 C152_2 N156_2 -2.9(15) . . . . ? 
C144_2 C143_2 C152_2 N156_2 177.2(10) . . . . ? 
C143_2 C152_2 C153_2 C154_2 2.6(18) . . . . ? 
N156_2 C152_2 C153_2 C154_2 -178.8(10) . . . . ? 
C152_2 C153_2 C154_2 C155_2 0.4(19) . . . . ? 
C153_2 C154_2 C155_2 C144_2 -2.0(19) . . . . ? 
C145_2 C144_2 C155_2 C154_2 178.9(11) . . . . ? 
C143_2 C144_2 C155_2 C154_2 0.6(17) . . . . ? 
C153_2 C152_2 N156_2 C157_2 -4.3(19) . . . . ? 
C143_2 C152_2 N156_2 C157_2 174.3(11) . . . . ? 
C152_2 N156_2 C157_2 O158_2 2(2) . . . . ? 
C152_2 N156_2 C157_2 C159_2 -178.5(10) . . . . ? 
O158_2 C157_2 C159_2 N160_2 162.9(13) . . . . ? 
N156_2 C157_2 C159_2 N160_2 -16.7(17) . . . . ? 
O158_2 C157_2 C159_2 C164_2 -18(2) . . . . ? 
N156_2 C157_2 C159_2 C164_2 162.1(11) . . . . ? 
C164_2 C159_2 N160_2 C161_2 -0.4(19) . . . . ? 
C157_2 C159_2 N160_2 C161_2 178.3(10) . . . . ? 
C159_2 N160_2 C161_2 C170_2 176.8(12) . . . . ? 
C159_2 N160_2 C161_2 C162_2 -4.1(17) . . . . ? 
N160_2 C161_2 C162_2 C173_2 -173.3(11) . . . . ? 
C170_2 C161_2 C162_2 C173_2 5.8(17) . . . . ? 
N160_2 C161_2 C162_2 C163_2 3.0(18) . . . . ? 
C170_2 C161_2 C162_2 C163_2 -177.9(12) . . . . ? 
C173_2 C162_2 C163_2 O165_2 -3(2) . . . . ? 
C161_2 C162_2 C163_2 O165_2 -179.2(10) . . . . ? 
C173_2 C162_2 C163_2 C164_2 178.8(12) . . . . ? 
C161_2 C162_2 C163_2 C164_2 2.8(19) . . . . ? 
O165_2 C163_2 C164_2 C159_2 175.1(12) . . . . ? 
C162_2 C163_2 C164_2 C159_2 -7.1(19) . . . . ? 
N160_2 C159_2 C164_2 C163_2 6(2) . . . . ? 
C157_2 C159_2 C164_2 C163_2 -172.6(11) . . . . ? 
C164_2 C163_2 O165_2 C166_2 -3(2) . . . . ? 
C162_2 C163_2 O165_2 C166_2 179.0(14) . . . . ? 
C163_2 O165_2 C166_2 C167_2 -155.9(15) . . . . ? 
O165_2 C166_2 C167_2 C169_2 -66(2) . . . . ? 
O165_2 C166_2 C167_2 C168_2 51(2) . . . . ? 
N160_2 C161_2 C170_2 C171_2 172.1(11) . . . . ? 
C162_2 C161_2 C170_2 C171_2 -6.9(19) . . . . ? 
N160_2 C161_2 C170_2 N174_2 -7.1(19) . . . . ? 
C162_2 C161_2 C170_2 N174_2 173.8(11) . . . . ? 
C161_2 C170_2 C171_2 C172_2 3.0(19) . . . . ? 
N174_2 C170_2 C171_2 C172_2 -177.7(12) . . . . ? 
C170_2 C171_2 C172_2 C173_2 2(2) . . . . ? 
C171_2 C172_2 C173_2 C162_2 -3(2) . . . . ? 
C163_2 C162_2 C173_2 C172_2 -176.7(14) . . . . ? 
C161_2 C162_2 C173_2 C172_2 -1(2) . . . . ? 
C171_2 C170_2 N174_2 O175_2 -29.6(18) . . . . ? 
C161_2 C170_2 N174_2 O175_2 149.7(13) . . . . ? 
C171_2 C170_2 N174_2 O176_2 143.3(12) . . . . ? 
C161_2 C170_2 N174_2 O176_2 -37.5(17) . . . . ? 
C413_5 C201_3 N202_3 C203_3 177.4(10) . . . . ? 
C201_3 N202_3 C203_3 O204_3 -1.2(18) . . . . ? 
C201_3 N202_3 C203_3 C205_3 -178.1(10) . . . . ? 
O204_3 C203_3 C205_3 N206_3 168.9(10) . . . . ? 
N202_3 C203_3 C205_3 N206_3 -14.1(15) . . . . ? 
O204_3 C203_3 C205_3 C210_3 -13.1(18) . . . . ? 
N202_3 C203_3 C205_3 C210_3 163.8(11) . . . . ? 
C210_3 C205_3 N206_3 C207_3 -1.0(17) . . . . ? 
C203_3 C205_3 N206_3 C207_3 176.9(10) . . . . ? 
C205_3 N206_3 C207_3 C216_3 179.8(10) . . . . ? 
C205_3 N206_3 C207_3 C208_3 -0.4(17) . . . . ? 
N206_3 C207_3 C208_3 C209_3 1.3(18) . . . . ? 
C216_3 C207_3 C208_3 C209_3 -178.9(11) . . . . ? 
N206_3 C207_3 C208_3 C219_3 -178.1(11) . . . . ? 
C216_3 C207_3 C208_3 C219_3 1.6(18) . . . . ? 
C207_3 C208_3 C209_3 O211_3 -179.8(11) . . . . ? 
C219_3 C208_3 C209_3 O211_3 -0.4(19) . . . . ? 
C207_3 C208_3 C209_3 C210_3 -0.8(18) . . . . ? 
C219_3 C208_3 C209_3 C210_3 178.6(13) . . . . ? 
O211_3 C209_3 C210_3 C205_3 178.4(12) . . . . ? 
C208_3 C209_3 C210_3 C205_3 -0.5(19) . . . . ? 
N206_3 C205_3 C210_3 C209_3 1.5(19) . . . . ? 
C203_3 C205_3 C210_3 C209_3 -176.2(11) . . . . ? 
C210_3 C209_3 O211_3 C212_3 9(2) . . . . ? 
C208_3 C209_3 O211_3 C212_3 -172.2(12) . . . . ? 
C209_3 O211_3 C212_3 C213_3 -86(2) . . . . ? 
O211_3 C212_3 C213_3 C215_3 -172.2(15) . . . . ? 
O211_3 C212_3 C213_3 C214_3 -59(2) . . . . ? 
N206_3 C207_3 C216_3 N220_3 -4.3(16) . . . . ? 
C208_3 C207_3 C216_3 N220_3 175.9(11) . . . . ? 
N206_3 C207_3 C216_3 C217_3 176.0(11) . . . . ? 
C208_3 C207_3 C216_3 C217_3 -3.7(17) . . . . ? 
N220_3 C216_3 C217_3 C218_3 -176.5(11) . . . . ? 
C207_3 C216_3 C217_3 C218_3 3.1(18) . . . . ? 
C216_3 C217_3 C218_3 C219_3 0(2) . . . . ? 
C217_3 C218_3 C219_3 C208_3 -2(2) . . . . ? 
C209_3 C208_3 C219_3 C218_3 -178.3(12) . . . . ? 
C207_3 C208_3 C219_3 C218_3 1.1(19) . . . . ? 
C217_3 C216_3 N220_3 C221_3 -1(2) . . . . ? 
C207_3 C216_3 N220_3 C221_3 179.2(11) . . . . ? 
C216_3 N220_3 C221_3 O222_3 -6.4(19) . . . . ? 
C216_3 N220_3 C221_3 C223_3 175.7(11) . . . . ? 
O222_3 C221_3 C223_3 N224_3 165.4(10) . . . . ? 
N220_3 C221_3 C223_3 N224_3 -16.7(15) . . . . ? 
O222_3 C221_3 C223_3 C228_3 -15.0(17) . . . . ? 
N220_3 C221_3 C223_3 C228_3 162.9(10) . . . . ? 
C228_3 C223_3 N224_3 C225_3 -3.3(16) . . . . ? 
C221_3 C223_3 N224_3 C225_3 176.3(10) . . . . ? 
C223_3 N224_3 C225_3 C226_3 1.2(16) . . . . ? 
C223_3 N224_3 C225_3 C234_3 179.6(10) . . . . ? 
N224_3 C225_3 C226_3 C227_3 0.9(18) . . . . ? 
C234_3 C225_3 C226_3 C227_3 -177.5(11) . . . . ? 
N224_3 C225_3 C226_3 C237_3 -175.0(11) . . . . ? 
C234_3 C225_3 C226_3 C237_3 6.5(17) . . . . ? 
C225_3 C226_3 C227_3 O229_3 178.6(11) . . . . ? 
C237_3 C226_3 C227_3 O229_3 -5.8(19) . . . . ? 
C225_3 C226_3 C227_3 C228_3 -1.0(19) . . . . ? 
C237_3 C226_3 C227_3 C228_3 174.7(12) . . . . ? 
O229_3 C227_3 C228_3 C223_3 179.5(11) . . . . ? 
C226_3 C227_3 C228_3 C223_3 -0.9(19) . . . . ? 
N224_3 C223_3 C228_3 C227_3 3.3(18) . . . . ? 
C221_3 C223_3 C228_3 C227_3 -176.3(12) . . . . ? 
C228_3 C227_3 O229_3 C230_3 -1(2) . . . . ? 
C226_3 C227_3 O229_3 C230_3 179.4(14) . . . . ? 
C227_3 O229_3 C230_3 C231_3 -175.0(15) . . . . ? 
O229_3 C230_3 C231_3 C233_3 -72(2) . . . . ? 
O229_3 C230_3 C231_3 C232_3 178.1(16) . . . . ? 
N224_3 C225_3 C234_3 C235_3 175.7(11) . . . . ? 
C226_3 C225_3 C234_3 C235_3 -5.8(18) . . . . ? 
N224_3 C225_3 C234_3 N238_3 -6.5(15) . . . . ? 
C226_3 C225_3 C234_3 N238_3 172.0(10) . . . . ? 
N238_3 C234_3 C235_3 C236_3 -174.9(11) . . . . ? 
C225_3 C234_3 C235_3 C236_3 2.7(19) . . . . ? 
C234_3 C235_3 C236_3 C237_3 -1(2) . . . . ? 
C235_3 C236_3 C237_3 C226_3 1(2) . . . . ? 
C225_3 C226_3 C237_3 C236_3 -4.4(18) . . . . ? 
C227_3 C226_3 C237_3 C236_3 179.9(12) . . . . ? 
C235_3 C234_3 N238_3 C239_3 -3(2) . . . . ? 
C225_3 C234_3 N238_3 C239_3 179.4(12) . . . . ? 
C234_3 N238_3 C239_3 O240_3 -5(2) . . . . ? 
C234_3 N238_3 C239_3 C241_3 178.1(11) . . . . ? 
O240_3 C239_3 C241_3 N242_3 168.0(12) . . . . ? 
N238_3 C239_3 C241_3 N242_3 -14.7(17) . . . . ? 
O240_3 C239_3 C241_3 C246_3 -13(2) . . . . ? 
N238_3 C239_3 C241_3 C246_3 164.6(12) . . . . ? 
C246_3 C241_3 N242_3 C243_3 -2.1(19) . . . . ? 
C239_3 C241_3 N242_3 C243_3 177.2(11) . . . . ? 
C241_3 N242_3 C243_3 C244_3 -1.2(18) . . . . ? 
C241_3 N242_3 C243_3 C252_3 -179.6(11) . . . . ? 
N242_3 C243_3 C244_3 C245_3 3(2) . . . . ? 
C252_3 C243_3 C244_3 C245_3 -178.7(13) . . . . ? 
N242_3 C243_3 C244_3 C255_3 -177.1(12) . . . . ? 
C252_3 C243_3 C244_3 C255_3 1(2) . . . . ? 
C243_3 C244_3 C245_3 O247_3 175.8(13) . . . . ? 
C255_3 C244_3 C245_3 O247_3 -4(2) . . . . ? 
C243_3 C244_3 C245_3 C246_3 -2(2) . . . . ? 
C255_3 C244_3 C245_3 C246_3 178.5(13) . . . . ? 
O247_3 C245_3 C246_3 C241_3 -178.6(13) . . . . ? 
C244_3 C245_3 C246_3 C241_3 -1(2) . . . . ? 
N242_3 C241_3 C246_3 C245_3 3(2) . . . . ? 
C239_3 C241_3 C246_3 C245_3 -176.0(12) . . . . ? 
C244_3 C245_3 O247_3 C248_3 -179.0(16) . . . . ? 
C246_3 C245_3 O247_3 C248_3 -2(2) . . . . ? 
C245_3 O247_3 C248_3 C249_3 -176.8(16) . . . . ? 
O247_3 C248_3 C249_3 C250_3 178.0(18) . . . . ? 
O247_3 C248_3 C249_3 C251_3 -69(2) . . . . ? 
N242_3 C243_3 C252_3 C253_3 175.0(11) . . . . ? 
C244_3 C243_3 C252_3 C253_3 -3(2) . . . . ? 
N242_3 C243_3 C252_3 N256_3 -8.3(16) . . . . ? 
C244_3 C243_3 C252_3 N256_3 173.3(11) . . . . ? 
N256_3 C252_3 C253_3 C254_3 -172.5(11) . . . . ? 
C243_3 C252_3 C253_3 C254_3 4.0(19) . . . . ? 
C252_3 C253_3 C254_3 C255_3 -3(2) . . . . ? 
C253_3 C254_3 C255_3 C244_3 0(2) . . . . ? 
C245_3 C244_3 C255_3 C254_3 -179.9(15) . . . . ? 
C243_3 C244_3 C255_3 C254_3 0(2) . . . . ? 
C253_3 C252_3 N256_3 C257_3 -3.5(19) . . . . ? 
C243_3 C252_3 N256_3 C257_3 179.8(12) . . . . ? 
C252_3 N256_3 C257_3 O258_3 -4(2) . . . . ? 
C252_3 N256_3 C257_3 C259_3 175.3(11) . . . . ? 
O258_3 C257_3 C259_3 N260_3 168.5(12) . . . . ? 
N256_3 C257_3 C259_3 N260_3 -11.3(15) . . . . ? 
O258_3 C257_3 C259_3 C264_3 -12.7(18) . . . . ? 
N256_3 C257_3 C259_3 C264_3 167.5(10) . . . . ? 
C264_3 C259_3 N260_3 C261_3 1.1(16) . . . . ? 
C257_3 C259_3 N260_3 C261_3 179.8(9) . . . . ? 
C259_3 N260_3 C261_3 C262_3 -3.5(16) . . . . ? 
C259_3 N260_3 C261_3 C270_3 176.9(11) . . . . ? 
N260_3 C261_3 C262_3 C263_3 2.2(17) . . . . ? 
C270_3 C261_3 C262_3 C263_3 -178.2(11) . . . . ? 
N260_3 C261_3 C262_3 C273_3 -176.3(10) . . . . ? 
C270_3 C261_3 C262_3 C273_3 3.3(17) . . . . ? 
C261_3 C262_3 C263_3 C264_3 1.7(18) . . . . ? 
C273_3 C262_3 C263_3 C264_3 -179.9(11) . . . . ? 
C261_3 C262_3 C263_3 O265_3 -177.8(10) . . . . ? 
C273_3 C262_3 C263_3 O265_3 0.6(17) . . . . ? 
O265_3 C263_3 C264_3 C259_3 175.4(11) . . . . ? 
C262_3 C263_3 C264_3 C259_3 -4.0(17) . . . . ? 
N260_3 C259_3 C264_3 C263_3 2.7(17) . . . . ? 
C257_3 C259_3 C264_3 C263_3 -176.0(11) . . . . ? 
C264_3 C263_3 O265_3 C266_3 -6.3(18) . . . . ? 
C262_3 C263_3 O265_3 C266_3 173.1(11) . . . . ? 
C263_3 O265_3 C266_3 C267_3 -163.4(11) . . . . ? 
O265_3 C266_3 C267_3 C268_3 61.2(17) . . . . ? 
O265_3 C266_3 C267_3 C269_3 179.9(12) . . . . ? 
N260_3 C261_3 C270_3 C271_3 175.8(10) . . . . ? 
C262_3 C261_3 C270_3 C271_3 -3.8(18) . . . . ? 
N260_3 C261_3 C270_3 N274_3 -7.8(18) . . . . ? 
C262_3 C261_3 C270_3 N274_3 172.6(11) . . . . ? 
C261_3 C270_3 C271_3 C272_3 1.0(18) . . . . ? 
N274_3 C270_3 C271_3 C272_3 -175.7(11) . . . . ? 
C270_3 C271_3 C272_3 C273_3 2(2) . . . . ? 
C271_3 C272_3 C273_3 C262_3 -3(2) . . . . ? 
C261_3 C262_3 C273_3 C272_3 0.0(18) . . . . ? 
C263_3 C262_3 C273_3 C272_3 -178.4(12) . . . . ? 
C271_3 C270_3 N274_3 O276_3 148.4(12) . . . . ? 
C261_3 C270_3 N274_3 O276_3 -28.1(18) . . . . ? 
C271_3 C270_3 N274_3 O275_3 -30.3(17) . . . . ? 
C261_3 C270_3 N274_3 O275_3 153.2(12) . . . . ? 
C415_5 C301_4 N302_4 C303_4 167.6(10) . . . . ? 
C301_4 N302_4 C303_4 O304_4 0.7(17) . . . . ? 
C301_4 N302_4 C303_4 C305_4 -175.1(10) . . . . ? 
O304_4 C303_4 C305_4 N306_4 175.5(10) . . . . ? 
N302_4 C303_4 C305_4 N306_4 -8.6(15) . . . . ? 
O304_4 C303_4 C305_4 C310_4 -4.0(17) . . . . ? 
N302_4 C303_4 C305_4 C310_4 171.9(10) . . . . ? 
C310_4 C305_4 N306_4 C307_4 -1.0(17) . . . . ? 
C303_4 C305_4 N306_4 C307_4 179.6(10) . . . . ? 
C305_4 N306_4 C307_4 C308_4 -2.3(17) . . . . ? 
C305_4 N306_4 C307_4 C316_4 -178.0(10) . . . . ? 
N306_4 C307_4 C308_4 C309_4 4.1(19) . . . . ? 
C316_4 C307_4 C308_4 C309_4 179.6(11) . . . . ? 
N306_4 C307_4 C308_4 C319_4 -178.5(11) . . . . ? 
C316_4 C307_4 C308_4 C319_4 -3.0(18) . . . . ? 
C307_4 C308_4 C309_4 O311_4 179.1(12) . . . . ? 
C319_4 C308_4 C309_4 O311_4 2(2) . . . . ? 
C307_4 C308_4 C309_4 C310_4 -3(2) . . . . ? 
C319_4 C308_4 C309_4 C310_4 -179.8(13) . . . . ? 
O311_4 C309_4 C310_4 C305_4 177.8(12) . . . . ? 
C308_4 C309_4 C310_4 C305_4 0(2) . . . . ? 
N306_4 C305_4 C310_4 C309_4 2.4(19) . . . . ? 
C303_4 C305_4 C310_4 C309_4 -178.2(11) . . . . ? 
C310_4 C309_4 O311_4 C312_4 0(2) . . . . ? 
C308_4 C309_4 O311_4 C312_4 177.9(14) . . . . ? 
C309_4 O311_4 C312_4 C313_4 164.3(17) . . . . ? 
O311_4 C312_4 C313_4 C314_4 -178.5(18) . . . . ? 
O311_4 C312_4 C313_4 C315_4 -62(2) . . . . ? 
N306_4 C307_4 C316_4 C317_4 176.2(11) . . . . ? 
C308_4 C307_4 C316_4 C317_4 0.6(18) . . . . ? 
N306_4 C307_4 C316_4 N320_4 -7.3(15) . . . . ? 
C308_4 C307_4 C316_4 N320_4 177.0(11) . . . . ? 
N320_4 C316_4 C317_4 C318_4 -175.3(11) . . . . ? 
C307_4 C316_4 C317_4 C318_4 0.8(19) . . . . ? 
C316_4 C317_4 C318_4 C319_4 1(2) . . . . ? 
C317_4 C318_4 C319_4 C308_4 -3(2) . . . . ? 
C309_4 C308_4 C319_4 C318_4 -178.4(13) . . . . ? 
C307_4 C308_4 C319_4 C318_4 4(2) . . . . ? 
C317_4 C316_4 N320_4 C321_4 -9(2) . . . . ? 
C307_4 C316_4 N320_4 C321_4 174.5(11) . . . . ? 
C316_4 N320_4 C321_4 O322_4 -4(2) . . . . ? 
C316_4 N320_4 C321_4 C323_4 174.6(11) . . . . ? 
O322_4 C321_4 C323_4 N324_4 168.6(11) . . . . ? 
N320_4 C321_4 C323_4 N324_4 -10.4(15) . . . . ? 
O322_4 C321_4 C323_4 C328_4 -10.4(18) . . . . ? 
N320_4 C321_4 C323_4 C328_4 170.7(10) . . . . ? 
C328_4 C323_4 N324_4 C325_4 -2.9(17) . . . . ? 
C321_4 C323_4 N324_4 C325_4 178.1(11) . . . . ? 
C323_4 N324_4 C325_4 C326_4 -1.5(17) . . . . ? 
C323_4 N324_4 C325_4 C334_4 179.3(10) . . . . ? 
N324_4 C325_4 C326_4 C337_4 -174.2(11) . . . . ? 
C334_4 C325_4 C326_4 C337_4 4.9(18) . . . . ? 
N324_4 C325_4 C326_4 C327_4 7.1(18) . . . . ? 
C334_4 C325_4 C326_4 C327_4 -173.8(11) . . . . ? 
C337_4 C326_4 C327_4 O329_4 -3.2(19) . . . . ? 
C325_4 C326_4 C327_4 O329_4 175.4(11) . . . . ? 
C337_4 C326_4 C327_4 C328_4 173.2(13) . . . . ? 
C325_4 C326_4 C327_4 C328_4 -8.3(19) . . . . ? 
O329_4 C327_4 C328_4 C323_4 -179.7(12) . . . . ? 
C326_4 C327_4 C328_4 C323_4 4(2) . . . . ? 
N324_4 C323_4 C328_4 C327_4 1(2) . . . . ? 
C321_4 C323_4 C328_4 C327_4 -179.6(12) . . . . ? 
C328_4 C327_4 O329_4 C330_4 5(2) . . . . ? 
C326_4 C327_4 O329_4 C330_4 -178.9(13) . . . . ? 
C327_4 O329_4 C330_4 C331_4 163.3(16) . . . . ? 
O329_4 C330_4 C331_4 C332_4 -60(3) . . . . ? 
O329_4 C330_4 C331_4 C333_4 61(2) . . . . ? 
N324_4 C325_4 C334_4 C335_4 173.1(11) . . . . ? 
C326_4 C325_4 C334_4 C335_4 -6.1(17) . . . . ? 
N324_4 C325_4 C334_4 N338_4 -7.7(15) . . . . ? 
C326_4 C325_4 C334_4 N338_4 173.1(10) . . . . ? 
C325_4 C334_4 C335_4 C336_4 1.4(18) . . . . ? 
N338_4 C334_4 C335_4 C336_4 -177.6(10) . . . . ? 
C334_4 C335_4 C336_4 C337_4 4.7(19) . . . . ? 
C335_4 C336_4 C337_4 C326_4 -5.8(19) . . . . ? 
C325_4 C326_4 C337_4 C336_4 1.0(19) . . . . ? 
C327_4 C326_4 C337_4 C336_4 179.5(12) . . . . ? 
C335_4 C334_4 N338_4 C339_4 -4.3(19) . . . . ? 
C325_4 C334_4 N338_4 C339_4 176.6(11) . . . . ? 
C334_4 N338_4 C339_4 O340_4 -6.8(19) . . . . ? 
C334_4 N338_4 C339_4 C341_4 177.0(10) . . . . ? 
O340_4 C339_4 C341_4 N342_4 165.3(11) . . . . ? 
N338_4 C339_4 C341_4 N342_4 -18.4(14) . . . . ? 
O340_4 C339_4 C341_4 C346_4 -21.5(17) . . . . ? 
N338_4 C339_4 C341_4 C346_4 154.8(10) . . . . ? 
C346_4 C341_4 N342_4 C343_4 -0.7(16) . . . . ? 
C339_4 C341_4 N342_4 C343_4 172.4(9) . . . . ? 
C341_4 N342_4 C343_4 C344_4 -1.2(15) . . . . ? 
C341_4 N342_4 C343_4 C352_4 176.9(10) . . . . ? 
N342_4 C343_4 C344_4 C345_4 1.1(16) . . . . ? 
C352_4 C343_4 C344_4 C345_4 -176.8(11) . . . . ? 
N342_4 C343_4 C344_4 C355_4 -178.3(10) . . . . ? 
C352_4 C343_4 C344_4 C355_4 3.8(16) . . . . ? 
C343_4 C344_4 C345_4 O347_4 -179.0(9) . . . . ? 
C355_4 C344_4 C345_4 O347_4 0.4(17) . . . . ? 
C343_4 C344_4 C345_4 C346_4 0.7(16) . . . . ? 
C355_4 C344_4 C345_4 C346_4 -180.0(10) . . . . ? 
O347_4 C345_4 C346_4 C341_4 177.2(10) . . . . ? 
C344_4 C345_4 C346_4 C341_4 -2.4(16) . . . . ? 
N342_4 C341_4 C346_4 C345_4 2.5(17) . . . . ? 
C339_4 C341_4 C346_4 C345_4 -170.1(11) . . . . ? 
C346_4 C345_4 O347_4 C348_4 -6.2(18) . . . . ? 
C344_4 C345_4 O347_4 C348_4 173.3(12) . . . . ? 
C345_4 O347_4 C348_4 C349_4 -177.6(11) . . . . ? 
O347_4 C348_4 C349_4 C350_4 -58.0(18) . . . . ? 
O347_4 C348_4 C349_4 C351_4 -176.5(13) . . . . ? 
N342_4 C343_4 C352_4 N356_4 -1.2(14) . . . . ? 
C344_4 C343_4 C352_4 N356_4 176.9(9) . . . . ? 
N342_4 C343_4 C352_4 C353_4 178.1(10) . . . . ? 
C344_4 C343_4 C352_4 C353_4 -3.8(16) . . . . ? 
N356_4 C352_4 C353_4 C354_4 -177.8(10) . . . . ? 
C343_4 C352_4 C353_4 C354_4 2.9(16) . . . . ? 
C352_4 C353_4 C354_4 C355_4 -2.3(18) . . . . ? 
C353_4 C354_4 C355_4 C344_4 2.4(19) . . . . ? 
C343_4 C344_4 C355_4 C354_4 -3.0(17) . . . . ? 
C345_4 C344_4 C355_4 C354_4 177.6(11) . . . . ? 
C353_4 C352_4 N356_4 C357_4 -8.8(19) . . . . ? 
C343_4 C352_4 N356_4 C357_4 170.4(12) . . . . ? 
C352_4 N356_4 C357_4 O358_4 0(2) . . . . ? 
C352_4 N356_4 C357_4 C359_4 -176.6(10) . . . . ? 
O358_4 C357_4 C359_4 N360_4 158.3(13) . . . . ? 
N356_4 C357_4 C359_4 N360_4 -24.7(16) . . . . ? 
O358_4 C357_4 C359_4 C364_4 -23(2) . . . . ? 
N356_4 C357_4 C359_4 C364_4 154.4(11) . . . . ? 
C364_4 C359_4 N360_4 C361_4 -0.8(19) . . . . ? 
C357_4 C359_4 N360_4 C361_4 178.2(11) . . . . ? 
C359_4 N360_4 C361_4 C362_4 -0.8(19) . . . . ? 
C359_4 N360_4 C361_4 C370_4 178.6(13) . . . . ? 
N360_4 C361_4 C362_4 C373_4 -179.1(13) . . . . ? 
C370_4 C361_4 C362_4 C373_4 2(2) . . . . ? 
N360_4 C361_4 C362_4 C363_4 0(2) . . . . ? 
C370_4 C361_4 C362_4 C363_4 -179.4(14) . . . . ? 
C361_4 C362_4 C363_4 O365_4 -177.8(12) . . . . ? 
C373_4 C362_4 C363_4 O365_4 1(2) . . . . ? 
C361_4 C362_4 C363_4 C364_4 2(2) . . . . ? 
C373_4 C362_4 C363_4 C364_4 -178.5(13) . . . . ? 
O365_4 C363_4 C364_4 C359_4 176.4(12) . . . . ? 
C362_4 C363_4 C364_4 C359_4 -4(2) . . . . ? 
N360_4 C359_4 C364_4 C363_4 3(2) . . . . ? 
C357_4 C359_4 C364_4 C363_4 -175.7(12) . . . . ? 
C364_4 C363_4 O365_4 C366_4 -12(2) . . . . ? 
C362_4 C363_4 O365_4 C366_4 168.4(13) . . . . ? 
C363_4 O365_4 C366_4 C367_4 -167.4(12) . . . . ? 
O365_4 C366_4 C367_4 C369_4 59.4(18) . . . . ? 
O365_4 C366_4 C367_4 C368_4 -64(2) . . . . ? 
N360_4 C361_4 C370_4 C371_4 177.8(14) . . . . ? 
C362_4 C361_4 C370_4 C371_4 -3(2) . . . . ? 
N360_4 C361_4 C370_4 N374_4 -2(2) . . . . ? 
C362_4 C361_4 C370_4 N374_4 177.2(14) . . . . ? 
C361_4 C370_4 C371_4 C372_4 4(2) . . . . ? 
N374_4 C370_4 C371_4 C372_4 -176.0(14) . . . . ? 
C370_4 C371_4 C372_4 C373_4 -4(2) . . . . ? 
C371_4 C372_4 C373_4 C362_4 3(3) . . . . ? 
C361_4 C362_4 C373_4 C372_4 -2(2) . . . . ? 
C363_4 C362_4 C373_4 C372_4 179.0(16) . . . . ? 
C371_4 C370_4 N374_4 O376_4 -100(2) . . . . ? 
C361_4 C370_4 N374_4 O376_4 80(3) . . . . ? 
C371_4 C370_4 N374_4 O375_4 95(2) . . . . ? 
C361_4 C370_4 N374_4 O375_4 -85(2) . . . . ? 
C406_5 N401_5 C402_5 C403_5 -3.8(17) . . . . ? 
C406_5 N401_5 C402_5 C1_1 -179.4(9) . . . . ? 
N2_1 C1_1 C402_5 N401_5 -20.1(14) . . . . ? 
N2_1 C1_1 C402_5 C403_5 164.0(10) . . . . ? 
N401_5 C402_5 C403_5 C404_5 5.2(18) . . . . ? 
C1_1 C402_5 C403_5 C404_5 -179.3(10) . . . . ? 
C402_5 C403_5 C404_5 C405_5 -4.8(18) . . . . ? 
C402_5 C403_5 C404_5 O407_5 176.5(11) . . . . ? 
C403_5 C404_5 C405_5 C406_5 3.4(19) . . . . ? 
O407_5 C404_5 C405_5 C406_5 -177.8(10) . . . . ? 
C404_5 C405_5 C406_5 N401_5 -2.0(18) . . . . ? 
C404_5 C405_5 C406_5 C101_2 177.3(11) . . . . ? 
C402_5 N401_5 C406_5 C405_5 2.1(16) . . . . ? 
C402_5 N401_5 C406_5 C101_2 -177.3(9) . . . . ? 
N102_2 C101_2 C406_5 C405_5 162.9(10) . . . . ? 
N102_2 C101_2 C406_5 N401_5 -17.6(13) . . . . ? 
C405_5 C404_5 O407_5 C408_5 174.1(10) . . . . ? 
C403_5 C404_5 O407_5 C408_5 -7.2(17) . . . . ? 
C404_5 O407_5 C408_5 C409_5 -72.9(14) . . . . ? 
O407_5 C408_5 C409_5 O410_5 -58.5(14) . . . . ? 
C408_5 C409_5 O410_5 C411_5 -73.3(14) . . . . ? 
C409_5 O410_5 C411_5 C416_5 170.2(10) . . . . ? 
C409_5 O410_5 C411_5 C412_5 -7.9(17) . . . . ? 
O410_5 C411_5 C412_5 C413_5 179.8(11) . . . . ? 
C416_5 C411_5 C412_5 C413_5 1.7(17) . . . . ? 
C411_5 C412_5 C413_5 N414_5 -1.4(17) . . . . ? 
C411_5 C412_5 C413_5 C201_3 178.8(10) . . . . ? 
N202_3 C201_3 C413_5 N414_5 -15.9(13) . . . . ? 
N202_3 C201_3 C413_5 C412_5 163.9(10) . . . . ? 
C412_5 C413_5 N414_5 C415_5 0.2(16) . . . . ? 
C201_3 C413_5 N414_5 C415_5 -180.0(9) . . . . ? 
C413_5 N414_5 C415_5 C416_5 0.6(15) . . . . ? 
C413_5 N414_5 C415_5 C301_4 -179.1(9) . . . . ? 
N302_4 C301_4 C415_5 N414_5 -17.9(13) . . . . ? 
N302_4 C301_4 C415_5 C416_5 162.4(10) . . . . ? 
O410_5 C411_5 C416_5 C415_5 -179.2(10) . . . . ? 
C412_5 C411_5 C416_5 C415_5 -0.9(17) . . . . ? 
N414_5 C415_5 C416_5 C411_5 -0.3(17) . . . . ? 
C301_4 C415_5 C416_5 C411_5 179.4(10) . . . . ? 
Cl1_6 C2_6 C3_6 Cl4_6 -61(2) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.945 
_diffrn_reflns_theta_full              22.70 
_diffrn_measured_fraction_theta_full   0.945 
_refine_diff_density_max    0.885 
_refine_diff_density_min   -0.553 
_refine_diff_density_rms    0.084 
