 
data_compound6
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C256 H258 N34 O40' 
_chemical_formula_weight          4450.96 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    P1
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 
_cell_length_a                    17.1260(10) 
_cell_length_b                    19.1000(10) 
_cell_length_c                    20.0950(10) 
_cell_angle_alpha                 74.62 
_cell_angle_beta                  78.470(10) 
_cell_angle_gamma                 84.68 
_cell_volume                      6204.4(6) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     133(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.2 
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.191 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2352 
_exptl_absorpt_coefficient_mu     0.664 
_exptl_absorpt_correction_type    'none'
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       133(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'micro-focus rotating anode' 
_diffrn_radiation_monochromator   mirrors
_diffrn_measurement_device_type   'Rigaku RAXIS Rapid' 
_diffrn_measurement_method        ω-scans 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             56001 
_diffrn_reflns_av_R_equivalents   0.0953 
_diffrn_reflns_av_sigmaI/netI     0.0686 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          11.13 
_diffrn_reflns_theta_max          56.12 
_reflns_number_total              25876 
_reflns_number_gt                 17664 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear' 
_computing_cell_refinement        'CrystalClear'
_computing_data_reduction         'CrystalClear'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_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+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00000(10) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.0(3) 
_refine_ls_number_reflns          25876 
_refine_ls_number_parameters      2912 
_refine_ls_number_restraints      3137 
_refine_ls_R_factor_all           0.1880 
_refine_ls_R_factor_gt            0.1484 
_refine_ls_wR_factor_ref          0.4119 
_refine_ls_wR_factor_gt           0.3720 
_refine_ls_goodness_of_fit_ref    1.552 
_refine_ls_restrained_S_all       1.510 
_refine_ls_shift/su_max           11.250 
_refine_ls_shift/su_mean          0.374 
 
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 0.2914(6) 0.9229(10) -0.1781(6) 0.093(3) Uani 1 1 d U . . 
C2_1 C 0.3343(8) 0.8846(11) -0.2296(7) 0.123(4) Uani 1 1 d U . . 
H2_1 H 0.3459 0.8348 -0.2200 0.147 Uiso 1 1 calc R . . 
C3_1 C 0.3552(11) 0.9326(15) -0.2942(8) 0.153(6) Uani 1 1 d U . . 
H3_1 H 0.3827 0.9116 -0.3294 0.184 Uiso 1 1 calc R . . 
C4_1 C 0.3424(12) 1.0028(16) -0.3138(10) 0.171(7) Uani 1 1 d U . . 
H4_1 H 0.3574 1.0287 -0.3603 0.205 Uiso 1 1 calc R . . 
C5_1 C 0.3050(10) 1.0378(12) -0.2618(9) 0.144(5) Uani 1 1 d U . . 
H5_1 H 0.2977 1.0881 -0.2726 0.173 Uiso 1 1 calc R . . 
C6_1 C 0.2786(7) 0.9960(10) -0.1932(7) 0.103(4) Uani 1 1 d U . . 
H6_1 H 0.2525 1.0183 -0.1584 0.123 Uiso 1 1 calc R . . 
C7_1 C 0.2647(6) 0.8752(9) -0.1051(5) 0.087(3) Uani 1 1 d U . . 
H7_1 H 0.2742 0.8246 -0.1079 0.105 Uiso 1 1 calc R . . 
C8_1 C 0.1769(7) 0.8855(8) -0.0781(6) 0.088(3) Uani 1 1 d U . . 
O9_1 O 0.1550(5) 0.9194(5) -0.0355(4) 0.095(2) Uani 1 1 d U . . 
O10_1 O 0.1363(5) 0.8559(6) -0.1089(4) 0.112(3) Uani 1 1 d U . . 
C11_1 C 0.0492(8) 0.8617(12) -0.0906(8) 0.148(7) Uani 1 1 d U . . 
H11A_1 H 0.0262 0.8347 -0.1154 0.221 Uiso 1 1 calc R . . 
H11B_1 H 0.0315 0.9118 -0.1033 0.221 Uiso 1 1 calc R . . 
H11C_1 H 0.0328 0.8423 -0.0410 0.221 Uiso 1 1 calc R . . 
N12_1 N 0.3140(5) 0.8862(5) -0.0528(4) 0.075(2) Uani 1 1 d U . . 
H12_1 H 0.2926 0.9069 -0.0201 0.090 Uiso 1 1 calc R . . 
C13_1 C 0.3877(6) 0.8639(6) -0.0586(6) 0.068(3) Uani 1 1 d U . . 
O14_1 O 0.4237(5) 0.8309(5) -0.0999(4) 0.090(3) Uani 1 1 d U . . 
C15_1 C 0.4334(6) 0.8826(6) -0.0078(5) 0.060(2) Uani 1 1 d U . . 
C16_1 C 0.5131(6) 0.8733(6) -0.0149(5) 0.060(3) Uani 1 1 d U . . 
H16_1 H 0.5415 0.8490 -0.0472 0.072 Uiso 1 1 calc R . . 
C17_1 C 0.5516(6) 0.8994(6) 0.0252(6) 0.068(3) Uani 1 1 d DU . . 
C18_1 C 0.5069(6) 0.9308(7) 0.0787(5) 0.072(3) Uani 1 1 d U . . 
C19_1 C 0.4235(6) 0.9351(6) 0.0855(5) 0.060(2) Uani 1 1 d U . . 
N20_1 N 0.3826(5) 0.9124(5) 0.0435(4) 0.068(2) Uani 1 1 d U . . 
O21_1 O 0.6324(4) 0.8929(4) 0.0237(4) 0.075(2) Uani 1 1 d DU . . 
C22_1 C 0.6810(6) 0.8552(8) -0.0277(5) 0.077(3) Uani 1 1 d DU . . 
H22A_1 H 0.6641 0.8058 -0.0180 0.092 Uiso 1 1 calc R . . 
H22B_1 H 0.6745 0.8806 -0.0750 0.092 Uiso 1 1 calc R . . 
C23_1 C 0.7632(7) 0.8548(8) -0.0205(6) 0.091(3) Uani 1 1 d DU . . 
H23_1 H 0.7774 0.9057 -0.0315 0.109 Uiso 1 1 calc R . . 
C24_1 C 0.8161(7) 0.8210(9) -0.0764(7) 0.110(5) Uani 1 1 d DU . . 
H24A_1 H 0.8030 0.8441 -0.1216 0.165 Uiso 1 1 calc R . . 
H24B_1 H 0.8072 0.7700 -0.0652 0.165 Uiso 1 1 calc R . . 
H24C_1 H 0.8712 0.8278 -0.0772 0.165 Uiso 1 1 calc R . . 
C25_1 C 0.7787(7) 0.8204(8) 0.0500(6) 0.105(4) Uani 1 1 d DU . . 
H25A_1 H 0.8348 0.8205 0.0500 0.157 Uiso 1 1 calc R . . 
H25B_1 H 0.7620 0.7712 0.0641 0.157 Uiso 1 1 calc R . . 
H25C_1 H 0.7496 0.8468 0.0823 0.157 Uiso 1 1 calc R . . 
C26_1 C 0.5460(7) 0.9595(8) 0.1232(5) 0.084(3) Uani 1 1 d U . . 
H26_1 H 0.6012 0.9563 0.1190 0.101 Uiso 1 1 calc R . . 
C27_1 C 0.4993(7) 0.9913(7) 0.1710(6) 0.079(3) Uani 1 1 d U . . 
H27_1 H 0.5230 1.0113 0.1991 0.095 Uiso 1 1 calc R . . 
C28_1 C 0.4126(7) 0.9947(7) 0.1789(6) 0.080(3) Uani 1 1 d U . . 
H28_1 H 0.3816 1.0156 0.2127 0.096 Uiso 1 1 calc R . . 
C29_1 C 0.3778(7) 0.9679(6) 0.1381(5) 0.068(3) Uani 1 1 d U . . 
N30_1 N 0.2952(5) 0.9637(5) 0.1491(4) 0.065(2) Uani 1 1 d U . . 
H30_1 H 0.2791 0.9364 0.1270 0.078 Uiso 1 1 calc R . . 
C31_1 C 0.2361(7) 0.9949(6) 0.1882(6) 0.066(2) Uani 1 1 d U . . 
O32_1 O 0.2479(5) 1.0358(5) 0.2210(4) 0.091(2) Uani 1 1 d U . . 
C33_1 C 0.1530(7) 0.9711(7) 0.1927(5) 0.069(3) Uani 1 1 d U . . 
C34_1 C 0.0890(7) 1.0033(7) 0.2251(6) 0.083(3) Uani 1 1 d U . . 
H34_1 H 0.0968 1.0414 0.2436 0.100 Uiso 1 1 calc R . . 
C35_1 C 0.0115(8) 0.9822(8) 0.2321(7) 0.095(3) Uani 1 1 d DU . . 
C36_1 C 0.0051(7) 0.9318(8) 0.1956(6) 0.083(3) Uani 1 1 d U . . 
C37_1 C 0.0749(7) 0.8953(6) 0.1659(5) 0.066(2) Uani 1 1 d U . . 
N38_1 N 0.1491(5) 0.9170(5) 0.1631(4) 0.0559(19) Uani 1 1 d U . . 
O39_1 O -0.0548(5) 1.0125(6) 0.2599(5) 0.115(3) Uani 1 1 d DU . . 
C40_1 C -0.0501(10) 1.0664(10) 0.2999(11) 0.146(6) Uani 1 1 d DU . . 
H40A_1 H -0.0112 1.0494 0.3304 0.175 Uiso 1 1 calc R . . 
H40B_1 H -0.0331 1.1123 0.2677 0.175 Uiso 1 1 calc R . . 
C41_1 C -0.1278(11) 1.0768(10) 0.3416(9) 0.154(6) Uani 1 1 d DU . . 
H41_1 H -0.1678 1.0868 0.3112 0.185 Uiso 1 1 calc R . . 
C42_1 C -0.1244(19) 1.1454(16) 0.3706(16) 0.270(14) Uani 1 1 d DU . . 
H42A_1 H -0.1755 1.1544 0.3976 0.404 Uiso 1 1 calc R . . 
H42B_1 H -0.1110 1.1870 0.3320 0.404 Uiso 1 1 calc R . . 
H42C_1 H -0.0847 1.1365 0.3998 0.404 Uiso 1 1 calc R . . 
C43_1 C -0.1455(16) 1.0048(13) 0.3966(10) 0.221(10) Uani 1 1 d DU . . 
H43A_1 H -0.1987 1.0076 0.4227 0.332 Uiso 1 1 calc R . . 
H43B_1 H -0.1081 0.9956 0.4280 0.332 Uiso 1 1 calc R . . 
H43C_1 H -0.1409 0.9662 0.3736 0.332 Uiso 1 1 calc R . . 
C44_1 C 0.0663(7) 0.8391(7) 0.1322(5) 0.071(2) Uani 1 1 d U . . 
C45_1 C -0.0118(8) 0.8191(7) 0.1324(5) 0.081(3) Uani 1 1 d U . . 
H45_1 H -0.0183 0.7821 0.1120 0.097 Uiso 1 1 calc R . . 
C46_1 C -0.0782(8) 0.8546(9) 0.1628(6) 0.100(4) Uani 1 1 d U . . 
H46_1 H -0.1285 0.8424 0.1598 0.120 Uiso 1 1 calc R . . 
C47_1 C -0.0731(7) 0.9062(9) 0.1966(7) 0.099(4) Uani 1 1 d U . . 
H47_1 H -0.1190 0.9252 0.2203 0.118 Uiso 1 1 calc R . . 
N48_1 N 0.1374(6) 0.8042(6) 0.1141(5) 0.088(3) Uani 1 1 d U . . 
H48_1 H 0.1766 0.8150 0.1299 0.106 Uiso 1 1 calc R . . 
C49_1 C 0.1558(8) 0.7539(7) 0.0741(6) 0.082(3) Uani 1 1 d U . . 
O50_1 O 0.1052(6) 0.7329(5) 0.0455(5) 0.101(3) Uani 1 1 d U . . 
C51_1 C 0.2411(8) 0.7245(7) 0.0665(6) 0.082(3) Uani 1 1 d U . . 
C52_1 C 0.2698(9) 0.6886(7) 0.0099(8) 0.097(4) Uani 1 1 d U . . 
H52_1 H 0.2367 0.6778 -0.0172 0.117 Uiso 1 1 calc R . . 
C53_1 C 0.3515(9) 0.6723(7) 0.0005(6) 0.092(3) Uani 1 1 d DU . . 
C54_1 C 0.4004(9) 0.6860(8) 0.0436(7) 0.097(4) Uani 1 1 d U . . 
C55_1 C 0.3636(7) 0.7248(6) 0.0965(5) 0.069(3) Uani 1 1 d U . . 
N56_1 N 0.2853(6) 0.7455(5) 0.1032(5) 0.076(2) Uani 1 1 d U . . 
O57_1 O 0.3896(6) 0.6333(6) -0.0461(6) 0.125(3) Uani 1 1 d DU . . 
C58_1 C 0.3434(10) 0.6127(8) -0.0885(8) 0.122(5) Uani 1 1 d DU . . 
H58A_1 H 0.3235 0.6552 -0.1202 0.147 Uiso 1 1 calc R . . 
H58B_1 H 0.2985 0.5851 -0.0596 0.147 Uiso 1 1 calc R . . 
C59_1 C 0.4004(11) 0.5660(9) -0.1294(9) 0.135(5) Uani 1 1 d DU . . 
H59_1 H 0.4433 0.5956 -0.1608 0.162 Uiso 1 1 calc R . . 
C60_1 C 0.3566(16) 0.5342(18) -0.1713(15) 0.224(12) Uani 1 1 d DU . . 
H60A_1 H 0.3938 0.5083 -0.1997 0.336 Uiso 1 1 calc R . . 
H60B_1 H 0.3297 0.5726 -0.2011 0.336 Uiso 1 1 calc R . . 
H60C_1 H 0.3182 0.5014 -0.1401 0.336 Uiso 1 1 calc R . . 
C61_1 C 0.4344(13) 0.5031(9) -0.0839(9) 0.162(7) Uani 1 1 d DU . . 
H61A_1 H 0.4634 0.5191 -0.0547 0.243 Uiso 1 1 calc R . . 
H61B_1 H 0.4699 0.4759 -0.1120 0.243 Uiso 1 1 calc R . . 
H61C_1 H 0.3924 0.4729 -0.0548 0.243 Uiso 1 1 calc R . . 
C62_1 C 0.4106(8) 0.7422(7) 0.1415(6) 0.082(3) Uani 1 1 d U . . 
C63_1 C 0.4908(7) 0.7276(6) 0.1357(6) 0.074(3) Uani 1 1 d U . . 
H63_1 H 0.5200 0.7385 0.1657 0.089 Uiso 1 1 calc R . . 
C64_1 C 0.5276(7) 0.6939(7) 0.0798(6) 0.079(3) Uani 1 1 d U . . 
H64_1 H 0.5825 0.6844 0.0725 0.095 Uiso 1 1 calc R . . 
C65_1 C 0.4836(7) 0.6755(6) 0.0371(6) 0.083(3) Uani 1 1 d U . . 
H65_1 H 0.5108 0.6547 0.0016 0.099 Uiso 1 1 calc R . . 
N66_1 N 0.3631(5) 0.7723(5) 0.1937(4) 0.072(2) Uani 1 1 d U . . 
H66_1 H 0.3125 0.7733 0.1952 0.087 Uiso 1 1 calc R . . 
C67_1 C 0.3865(7) 0.8003(6) 0.2422(6) 0.066(3) Uani 1 1 d U . . 
O68_1 O 0.4568(5) 0.8068(5) 0.2454(4) 0.090(2) Uani 1 1 d U . . 
C69_1 C 0.3190(8) 0.8261(6) 0.2868(6) 0.074(3) Uani 1 1 d U . . 
C70_1 C 0.3326(8) 0.8740(7) 0.3265(6) 0.084(3) Uani 1 1 d U . . 
H70_1 H 0.3840 0.8872 0.3250 0.101 Uiso 1 1 calc R . . 
C71_1 C 0.2687(8) 0.9002(8) 0.3670(6) 0.094(3) Uani 1 1 d DU . . 
C72_1 C 0.1880(9) 0.8777(8) 0.3719(6) 0.096(3) Uani 1 1 d U . . 
C73_1 C 0.1859(7) 0.8288(7) 0.3339(5) 0.076(3) Uani 1 1 d U . . 
N74_1 N 0.2495(6) 0.8025(6) 0.2947(4) 0.084(3) Uani 1 1 d U . . 
O75_1 O 0.2729(7) 0.9498(6) 0.4040(5) 0.127(3) Uani 1 1 d DU . . 
C76_1 C 0.3463(12) 0.9930(11) 0.3879(9) 0.143(5) Uani 1 1 d DU . . 
H76A_1 H 0.3339 1.0389 0.4005 0.172 Uiso 1 1 calc R . . 
H76B_1 H 0.3696 1.0026 0.3383 0.172 Uiso 1 1 calc R . . 
C77_1 C 0.4035(11) 0.9447(12) 0.4328(8) 0.149(6) Uani 1 1 d DU . . 
H77_1 H 0.4143 0.8973 0.4220 0.179 Uiso 1 1 calc R . . 
C78_1 C 0.4813(18) 0.992(2) 0.4089(12) 0.278(17) Uani 1 1 d DU . . 
H78A_1 H 0.5009 0.9969 0.3597 0.417 Uiso 1 1 calc R . . 
H78B_1 H 0.5216 0.9673 0.4350 0.417 Uiso 1 1 calc R . . 
H78C_1 H 0.4682 1.0387 0.4176 0.417 Uiso 1 1 calc R . . 
C79_1 C 0.3814(12) 0.9368(16) 0.5111(9) 0.187(9) Uani 1 1 d DU . . 
H79A_1 H 0.3354 0.9078 0.5299 0.280 Uiso 1 1 calc R . . 
H79B_1 H 0.3696 0.9840 0.5200 0.280 Uiso 1 1 calc R . . 
H79C_1 H 0.4252 0.9136 0.5331 0.280 Uiso 1 1 calc R . . 
C80_1 C 0.1036(8) 0.8064(8) 0.3355(6) 0.093(3) Uani 1 1 d U . . 
C81_1 C 0.0405(8) 0.8327(9) 0.3748(6) 0.099(4) Uani 1 1 d U . . 
H81_1 H -0.0095 0.8146 0.3800 0.118 Uiso 1 1 calc R . . 
C82_1 C 0.0487(10) 0.8855(10) 0.4070(7) 0.119(5) Uani 1 1 d U . . 
H82_1 H 0.0033 0.9057 0.4301 0.143 Uiso 1 1 calc R . . 
C83_1 C 0.1212(9) 0.9092(10) 0.4063(6) 0.110(4) Uani 1 1 d U . . 
H83_1 H 0.1259 0.9454 0.4281 0.132 Uiso 1 1 calc R . . 
N84_1 N 0.1094(6) 0.7519(6) 0.3009(5) 0.090(3) Uani 1 1 d U . . 
H84_1 H 0.1563 0.7369 0.2843 0.109 Uiso 1 1 calc R . . 
C85_1 C 0.0427(8) 0.7191(9) 0.2908(7) 0.099(3) Uani 1 1 d U . . 
O86_1 O -0.0248(5) 0.7322(6) 0.3068(5) 0.116(3) Uani 1 1 d U . . 
C87_1 C 0.0734(8) 0.6592(8) 0.2540(7) 0.093(3) Uani 1 1 d U . . 
C88_1 C 0.0250(9) 0.6343(8) 0.2153(8) 0.109(4) Uani 1 1 d U . . 
H88_1 H -0.0289 0.6484 0.2190 0.131 Uiso 1 1 calc R . . 
C89_1 C 0.0595(11) 0.5877(9) 0.1707(9) 0.119(4) Uani 1 1 d DU . . 
C90_1 C 0.1332(11) 0.5631(9) 0.1666(10) 0.121(4) Uani 1 1 d U . . 
C91_1 C 0.1792(10) 0.5865(9) 0.2050(8) 0.104(4) Uani 1 1 d U . . 
N92_1 N 0.1512(7) 0.6355(6) 0.2454(6) 0.089(3) Uani 1 1 d U . . 
O93_1 O 0.0142(7) 0.5656(6) 0.1316(7) 0.145(4) Uani 1 1 d DU . . 
C94_1 C -0.0657(11) 0.5953(11) 0.1279(12) 0.162(6) Uani 1 1 d DU . . 
H94A_1 H -0.0658 0.6477 0.1097 0.194 Uiso 1 1 calc R . . 
H94B_1 H -0.0995 0.5838 0.1740 0.194 Uiso 1 1 calc R . . 
C95_1 C -0.0959(15) 0.5585(17) 0.0766(15) 0.227(10) Uani 1 1 d DU . . 
H95_1 H -0.0922 0.5054 0.0863 0.273 Uiso 1 1 calc R . . 
C96_1 C -0.1744(17) 0.5973(19) 0.062(2) 0.298(16) Uani 1 1 d DU . . 
H96A_1 H -0.2157 0.5809 0.1023 0.447 Uiso 1 1 calc R . . 
H96B_1 H -0.1876 0.5867 0.0219 0.447 Uiso 1 1 calc R . . 
H96C_1 H -0.1697 0.6487 0.0538 0.447 Uiso 1 1 calc R . . 
C97_1 C -0.041(2) 0.602(2) 0.0116(18) 0.254(13) Uani 1 1 d DU . . 
H97A_1 H -0.0511 0.5905 -0.0296 0.381 Uiso 1 1 calc R . . 
H97B_1 H 0.0132 0.5904 0.0160 0.381 Uiso 1 1 calc R . . 
H97C_1 H -0.0526 0.6533 0.0076 0.381 Uiso 1 1 calc R . . 
C98_1 C 0.2642(9) 0.5656(6) 0.2040(7) 0.092(3) Uani 1 1 d U . . 
C99_1 C 0.2971(10) 0.5209(7) 0.1649(9) 0.114(4) Uani 1 1 d U . . 
H99_1 H 0.3503 0.5049 0.1637 0.137 Uiso 1 1 calc R . . 
C100_1 C 0.2497(12) 0.4976(8) 0.1245(10) 0.128(5) Uani 1 1 d U . . 
H100_1 H 0.2736 0.4667 0.0968 0.154 Uiso 1 1 calc R . . 
C101_1 C 0.1732(12) 0.5176(8) 0.1243(10) 0.129(5) Uani 1 1 d U . . 
H101_1 H 0.1458 0.5015 0.0960 0.155 Uiso 1 1 calc R . . 
N102_1 N 0.3025(6) 0.5867(5) 0.2496(5) 0.089(3) Uani 1 1 d U . . 
H102_1 H 0.2739 0.6105 0.2773 0.107 Uiso 1 1 calc R . . 
C103_1 C 0.3832(9) 0.5733(7) 0.2552(7) 0.098(4) Uani 1 1 d U . . 
O104_1 O 0.4267(6) 0.5384(6) 0.2223(7) 0.126(3) Uani 1 1 d U . . 
C105_1 C 0.4044(8) 0.6081(7) 0.3074(7) 0.093(3) Uani 1 1 d U . . 
C106_1 C 0.4854(9) 0.6143(8) 0.3053(8) 0.109(4) Uani 1 1 d U . . 
H106_1 H 0.5231 0.5940 0.2748 0.131 Uiso 1 1 calc R . . 
C107_1 C 0.5085(10) 0.6477(10) 0.3451(9) 0.132(4) Uani 1 1 d DU . . 
C108_1 C 0.4437(12) 0.6802(11) 0.3953(10) 0.137(5) Uani 1 1 d U . . 
C109_1 C 0.3671(10) 0.6643(10) 0.3976(8) 0.121(4) Uani 1 1 d U . . 
N110_1 N 0.3448(7) 0.6310(7) 0.3526(6) 0.110(3) Uani 1 1 d U . . 
O111_1 O 0.5782(8) 0.6740(9) 0.3521(8) 0.173(5) Uani 1 1 d DU . . 
C112_1 C 0.6397(12) 0.6509(14) 0.3038(13) 0.177(7) Uani 1 1 d DU . . 
H11D_1 H 0.6237 0.6567 0.2590 0.212 Uiso 1 1 calc R . . 
H11E_1 H 0.6562 0.6005 0.3216 0.212 Uiso 1 1 calc R . . 
C113_1 C 0.7094(12) 0.7048(15) 0.2976(17) 0.210(9) Uani 1 1 d DU . . 
H113_1 H 0.7174 0.7070 0.3439 0.252 Uiso 1 1 calc R . . 
C114_1 C 0.7788(10) 0.6688(16) 0.2611(11) 0.188(9) Uani 1 1 d DU . . 
H11F_1 H 0.8262 0.6937 0.2576 0.282 Uiso 1 1 calc R . . 
H11G_1 H 0.7707 0.6700 0.2149 0.282 Uiso 1 1 calc R . . 
H11H_1 H 0.7846 0.6192 0.2872 0.282 Uiso 1 1 calc R . . 
C115_1 C 0.682(2) 0.7817(16) 0.254(2) 0.278(17) Uani 1 1 d DU . . 
H11I_1 H 0.7228 0.8158 0.2471 0.417 Uiso 1 1 calc R . . 
H11J_1 H 0.6333 0.7982 0.2786 0.417 Uiso 1 1 calc R . . 
H11K_1 H 0.6747 0.7778 0.2088 0.417 Uiso 1 1 calc R . . 
C116_1 C 0.2844(10) 0.6878(8) 0.4471(7) 0.107(4) Uani 1 1 d U . . 
C117_1 C 0.3097(18) 0.7270(14) 0.4905(12) 0.184(6) Uani 1 1 d U . . 
H117_1 H 0.2717 0.7461 0.5217 0.221 Uiso 1 1 calc R . . 
C118_1 C 0.3922(17) 0.7370(13) 0.4866(12) 0.173(7) Uani 1 1 d U . . 
H118_1 H 0.4017 0.7613 0.5185 0.207 Uiso 1 1 calc R . . 
C119_1 C 0.4633(17) 0.7172(10) 0.4432(12) 0.164(6) Uani 1 1 d U . . 
H119_1 H 0.5147 0.7268 0.4456 0.197 Uiso 1 1 calc R . . 
N120_1 N 0.2150(9) 0.6640(9) 0.4507(7) 0.141(4) Uani 1 1 d U . . 
H120_1 H 0.2151 0.6356 0.4238 0.169 Uiso 1 1 calc R . . 
C121_1 C 0.1403(10) 0.6754(13) 0.4895(9) 0.150(5) Uani 1 1 d U . . 
O122_1 O 0.1397(13) 0.7223(10) 0.5303(8) 0.226(7) Uani 1 1 d U . . 
C123_1 C 0.0751(7) 0.6486(9) 0.4740(7) 0.185(5) Uani 1 1 d GU . . 
C124_1 C -0.0036(9) 0.6726(8) 0.4917(7) 0.178(6) Uani 1 1 d GU . . 
H124_1 H -0.0153 0.7092 0.5153 0.214 Uiso 1 1 calc R . . 
C125_1 C -0.0646(6) 0.6419(9) 0.4742(7) 0.181(5) Uani 1 1 d GDU . . 
C126_1 C -0.0470(7) 0.5873(9) 0.4389(7) 0.190(5) Uani 1 1 d GU . . 
C127_1 C 0.0316(9) 0.5633(8) 0.4212(7) 0.176(5) Uani 1 1 d GU . . 
N128_1 N 0.0927(6) 0.5939(9) 0.4388(7) 0.189(5) Uani 1 1 d GU . . 
O129_1 O -0.1418(8) 0.6780(10) 0.4826(9) 0.189(5) Uani 1 1 d DU . . 
C130_1 C -0.1507(13) 0.7463(17) 0.4995(17) 0.220(8) Uani 1 1 d DU . . 
H13A_1 H -0.1227 0.7840 0.4623 0.264 Uiso 1 1 calc R . . 
H13B_1 H -0.1336 0.7438 0.5433 0.264 Uiso 1 1 calc R . . 
C131_1 C -0.2453(13) 0.758(2) 0.5061(15) 0.226(10) Uani 1 1 d DU . . 
H131_1 H -0.2783 0.7153 0.5283 0.271 Uiso 1 1 calc R . . 
C132_1 C -0.251(2) 0.820(2) 0.5448(15) 0.293(17) Uani 1 1 d DU . . 
H13C_1 H -0.3037 0.8422 0.5480 0.440 Uiso 1 1 calc R . . 
H13D_1 H -0.2130 0.8559 0.5189 0.440 Uiso 1 1 calc R . . 
H13E_1 H -0.2395 0.8000 0.5912 0.440 Uiso 1 1 calc R . . 
C133_1 C -0.2410(18) 0.7905(18) 0.4310(14) 0.260(13) Uani 1 1 d DU . . 
H13F_1 H -0.2235 0.7542 0.4054 0.391 Uiso 1 1 calc R . . 
H13G_1 H -0.2039 0.8288 0.4158 0.391 Uiso 1 1 calc R . . 
H13H_1 H -0.2928 0.8100 0.4224 0.391 Uiso 1 1 calc R . . 
C134_1 C 0.0580(16) 0.5101(15) 0.3925(15) 0.198(6) Uani 1 1 d U . . 
C135_1 C -0.0159(11) 0.4860(12) 0.3800(11) 0.187(6) Uani 1 1 d U . . 
H135_1 H -0.0067 0.4449 0.3627 0.224 Uiso 1 1 calc R . . 
C136_1 C -0.0924(13) 0.5081(16) 0.3872(12) 0.195(7) Uani 1 1 d U . . 
H136_1 H -0.1293 0.4905 0.3681 0.234 Uiso 1 1 calc R . . 
C137_1 C -0.1143(14) 0.5653(15) 0.4297(14) 0.196(7) Uani 1 1 d U . . 
H137_1 H -0.1655 0.5816 0.4461 0.235 Uiso 1 1 calc R . . 
N138_1 N 0.1262(11) 0.4859(12) 0.3841(12) 0.189(6) Uani 1 1 d U . . 
H138_1 H 0.1584 0.5026 0.4033 0.227 Uiso 1 1 calc R . . 
C139_1 C 0.1568(15) 0.4385(17) 0.3500(16) 0.181(6) Uani 1 1 d DU . . 
O140_1 O 0.1218(14) 0.4014(13) 0.3200(15) 0.278(10) Uani 1 1 d U . . 
C141_1 C 0.2399(11) 0.4256(9) 0.3598(9) 0.135(4) Uani 1 1 d DU . . 
C142_1 C 0.2895(17) 0.3820(11) 0.3080(12) 0.169(6) Uani 1 1 d U . . 
H142_1 H 0.2655 0.3637 0.2789 0.202 Uiso 1 1 calc R . . 
C143_1 C 0.3664(16) 0.3728(10) 0.3078(11) 0.160(5) Uani 1 1 d DU . . 
C144_1 C 0.4130(15) 0.3864(10) 0.3480(10) 0.135(5) Uani 1 1 d U . . 
C145_1 C 0.3553(9) 0.4247(8) 0.4017(8) 0.104(3) Uani 1 1 d U . . 
N146_1 N 0.2791(9) 0.4378(8) 0.3979(8) 0.129(4) Uani 1 1 d U . . 
O147_1 O 0.4220(11) 0.3302(8) 0.2660(8) 0.200(5) Uani 1 1 d DU . . 
C148_1 C 0.372(2) 0.3077(12) 0.2213(15) 0.226(9) Uani 1 1 d DU . . 
H14A_1 H 0.3166 0.3038 0.2449 0.272 Uiso 1 1 calc R . . 
H14B_1 H 0.3743 0.3433 0.1764 0.272 Uiso 1 1 calc R . . 
C149_1 C 0.4059(19) 0.2356(14) 0.2108(14) 0.206(9) Uani 1 1 d DU . . 
H149_1 H 0.4562 0.2536 0.1808 0.248 Uiso 1 1 calc R . . 
C150_1 C 0.3701(15) 0.2183(16) 0.1527(12) 0.209(9) Uani 1 1 d DU . . 
H15A_1 H 0.3374 0.2591 0.1330 0.313 Uiso 1 1 calc R . . 
H15B_1 H 0.3381 0.1764 0.1723 0.313 Uiso 1 1 calc R . . 
H15C_1 H 0.4123 0.2086 0.1166 0.313 Uiso 1 1 calc R . . 
C151_1 C 0.4417(16) 0.1784(12) 0.2603(13) 0.194(8) Uani 1 1 d DU . . 
H15D_1 H 0.4125 0.1350 0.2710 0.291 Uiso 1 1 calc R . . 
H15E_1 H 0.4401 0.1933 0.3026 0.291 Uiso 1 1 calc R . . 
H15F_1 H 0.4961 0.1690 0.2401 0.291 Uiso 1 1 calc R . . 
C152_1 C 0.3944(9) 0.4395(8) 0.4495(7) 0.104(4) Uani 1 1 d U . . 
C153_1 C 0.4739(8) 0.4336(7) 0.4470(7) 0.096(4) Uani 1 1 d U . . 
H153_1 H 0.4959 0.4500 0.4786 0.115 Uiso 1 1 calc R . . 
C154_1 C 0.5230(11) 0.4031(9) 0.3973(9) 0.130(5) Uani 1 1 d U . . 
H154_1 H 0.5781 0.3995 0.3936 0.156 Uiso 1 1 calc R . . 
C155_1 C 0.4831(13) 0.3766(9) 0.3509(9) 0.130(5) Uani 1 1 d U . . 
H155_1 H 0.5142 0.3503 0.3215 0.157 Uiso 1 1 calc R . . 
N156_1 N 0.3482(9) 0.4702(9) 0.5041(7) 0.115(4) Uani 1 1 d U . . 
O157_1 O 0.3729(7) 0.5229(7) 0.5157(5) 0.119(3) Uani 1 1 d U . . 
O158_1 O 0.2881(8) 0.4433(8) 0.5413(6) 0.160(4) Uani 1 1 d U . . 
C401_1 C 0.110(2) 0.3119(13) 0.2142(14) 0.225(11) Uani 1 1 d DU . . 
H40C_1 H 0.0748 0.3502 0.2268 0.338 Uiso 1 1 calc R . . 
H40D_1 H 0.0940 0.2977 0.1768 0.338 Uiso 1 1 calc R . . 
H40E_1 H 0.1636 0.3289 0.1989 0.338 Uiso 1 1 calc R . . 
C402_1 C 0.1080(10) 0.2417(8) 0.2828(7) 0.164(6) Uani 1 1 d GDU . . 
C403_1 C 0.1544(8) 0.1777(9) 0.2853(7) 0.156(6) Uani 1 1 d GU . . 
H403_1 H 0.1921 0.1726 0.2463 0.188 Uiso 1 1 calc R . . 
C404_1 C 0.1443(9) 0.1212(8) 0.3459(8) 0.180(8) Uani 1 1 d GU . . 
H404_1 H 0.1753 0.0783 0.3476 0.216 Uiso 1 1 calc R . . 
C405_1 C 0.0880(11) 0.1287(9) 0.4041(7) 0.245(12) Uani 1 1 d GU . . 
H405_1 H 0.0813 0.0910 0.4447 0.294 Uiso 1 1 calc R . . 
C406_1 C 0.0417(10) 0.1928(11) 0.4016(7) 0.239(10) Uani 1 1 d GU . . 
H406_1 H 0.0039 0.1978 0.4405 0.286 Uiso 1 1 calc R . . 
C407_1 C 0.0517(10) 0.2493(8) 0.3410(9) 0.196(8) Uani 1 1 d GU . . 
H407_1 H 0.0207 0.2921 0.3393 0.235 Uiso 1 1 calc R . . 
C1_2 C 0.8319(4) 0.0779(5) 1.0691(5) 0.099(3) Uani 1 1 d GU . . 
C2_2 C 0.8428(5) 0.0204(5) 1.0374(5) 0.105(4) Uani 1 1 d GU . . 
H2_2 H 0.7989 0.0004 1.0297 0.126 Uiso 1 1 calc R . . 
C3_2 C 0.9193(6) -0.0073(5) 1.0172(5) 0.110(4) Uani 1 1 d GU . . 
H3_2 H 0.9265 -0.0458 0.9960 0.131 Uiso 1 1 calc R . . 
C4_2 C 0.9849(4) 0.0225(6) 1.0287(5) 0.116(4) Uani 1 1 d GU . . 
H4_2 H 1.0360 0.0040 1.0152 0.140 Uiso 1 1 calc R . . 
C5_2 C 0.9740(5) 0.0800(6) 1.0604(5) 0.111(4) Uani 1 1 d GU . . 
H5_2 H 1.0179 0.1000 1.0681 0.133 Uiso 1 1 calc R . . 
C6_2 C 0.8975(6) 0.1077(5) 1.0806(5) 0.115(4) Uani 1 1 d GU . . 
H6_2 H 0.8902 0.1462 1.1018 0.138 Uiso 1 1 calc R . . 
C7_2 C 0.7454(8) 0.1154(9) 1.0880(6) 0.106(3) Uani 1 1 d U . . 
H7_2 H 0.7482 0.1670 1.0860 0.127 Uiso 1 1 calc R . . 
C8_2 C 0.7185(12) 0.0698(17) 1.1625(9) 0.159(6) Uani 1 1 d U . . 
O9_2 O 0.6934(8) 0.0097(10) 1.1778(6) 0.163(5) Uani 1 1 d U . . 
O10_2 O 0.7254(8) 0.0995(12) 1.2130(6) 0.203(7) Uani 1 1 d U . . 
C11_2 C 0.691(2) 0.051(2) 1.287(2) 0.335(13) Uani 1 1 d U . . 
H11A_2 H 0.6975 0.0736 1.3224 0.502 Uiso 1 1 calc R . . 
H11B_2 H 0.7185 0.0042 1.2936 0.502 Uiso 1 1 calc R . . 
H11C_2 H 0.6351 0.0448 1.2897 0.502 Uiso 1 1 calc R . . 
N12_2 N 0.6970(6) 0.1046(6) 1.0466(5) 0.086(3) Uani 1 1 d U . . 
H12_2 H 0.7170 0.0832 1.0140 0.103 Uiso 1 1 calc R . . 
C13_2 C 0.6183(7) 0.1258(7) 1.0535(6) 0.072(3) Uani 1 1 d U . . 
O14_2 O 0.5858(4) 0.1574(5) 1.0992(4) 0.087(2) Uani 1 1 d U . . 
C15_2 C 0.5759(6) 0.1097(5) 1.0023(6) 0.061(2) Uani 1 1 d U . . 
C16_2 C 0.4914(7) 0.1199(6) 1.0119(6) 0.070(3) Uani 1 1 d U . . 
H16_2 H 0.4635 0.1374 1.0493 0.084 Uiso 1 1 calc R . . 
C17_2 C 0.4514(6) 0.1037(6) 0.9656(6) 0.070(3) Uani 1 1 d DU . . 
C18_2 C 0.4921(6) 0.0686(5) 0.9138(5) 0.057(2) Uani 1 1 d U . . 
C19_2 C 0.5759(6) 0.0627(6) 0.9087(5) 0.067(3) Uani 1 1 d U . . 
N20_2 N 0.6154(5) 0.0842(5) 0.9515(4) 0.063(2) Uani 1 1 d U . . 
O21_2 O 0.3701(4) 0.1116(4) 0.9672(4) 0.084(2) Uani 1 1 d DU . . 
C22_2 C 0.3238(7) 0.1421(7) 1.0206(7) 0.084(3) Uani 1 1 d DU . . 
H22A_2 H 0.3440 0.1884 1.0192 0.101 Uiso 1 1 calc R . . 
H22B_2 H 0.3246 0.1096 1.0666 0.101 Uiso 1 1 calc R . . 
C23_2 C 0.2356(7) 0.1527(9) 1.0036(9) 0.115(4) Uani 1 1 d DU . . 
H23_2 H 0.2360 0.1905 0.9597 0.137 Uiso 1 1 calc R . . 
C24_2 C 0.1842(10) 0.1840(10) 1.0669(10) 0.151(6) Uani 1 1 d DU . . 
H24A_2 H 0.2072 0.2274 1.0683 0.226 Uiso 1 1 calc R . . 
H24B_2 H 0.1845 0.1482 1.1106 0.226 Uiso 1 1 calc R . . 
H24C_2 H 0.1303 0.1949 1.0594 0.226 Uiso 1 1 calc R . . 
C25_2 C 0.2042(9) 0.0881(9) 0.9963(10) 0.138(5) Uani 1 1 d DU . . 
H25A_2 H 0.1515 0.0990 0.9857 0.207 Uiso 1 1 calc R . . 
H25B_2 H 0.2021 0.0508 1.0394 0.207 Uiso 1 1 calc R . . 
H25C_2 H 0.2382 0.0713 0.9590 0.207 Uiso 1 1 calc R . . 
C26_2 C 0.4559(6) 0.0432(6) 0.8695(5) 0.065(3) Uani 1 1 d U . . 
H26_2 H 0.4010 0.0491 0.8719 0.078 Uiso 1 1 calc R . . 
C27_2 C 0.5021(7) 0.0088(6) 0.8215(6) 0.067(3) Uani 1 1 d U . . 
H27_2 H 0.4774 -0.0118 0.7944 0.080 Uiso 1 1 calc R . . 
C28_2 C 0.5835(6) 0.0047(6) 0.8136(5) 0.063(3) Uani 1 1 d U . . 
H28_2 H 0.6130 -0.0164 0.7793 0.075 Uiso 1 1 calc R . . 
C29_2 C 0.6245(6) 0.0318(5) 0.8560(5) 0.056(2) Uani 1 1 d U . . 
N30_2 N 0.7062(5) 0.0345(5) 0.8494(4) 0.071(2) Uani 1 1 d U . . 
H30_2 H 0.7227 0.0553 0.8767 0.085 Uiso 1 1 calc R . . 
C31_2 C 0.7620(7) 0.0079(7) 0.8046(5) 0.078(3) Uani 1 1 d U . . 
O32_2 O 0.7557(4) -0.0355(5) 0.7715(4) 0.083(2) Uani 1 1 d U . . 
C33_2 C 0.8466(7) 0.0292(7) 0.8068(5) 0.071(3) Uani 1 1 d U . . 
C34_2 C 0.9154(7) -0.0066(6) 0.7711(5) 0.068(3) Uani 1 1 d U . . 
H34_2 H 0.9105 -0.0416 0.7479 0.082 Uiso 1 1 calc R . . 
C35_2 C 0.9852(6) 0.0153(6) 0.7750(5) 0.064(2) Uani 1 1 d DU . . 
C36_2 C 0.9975(7) 0.0706(6) 0.8110(6) 0.072(3) Uani 1 1 d U . . 
C37_2 C 0.9244(7) 0.1007(6) 0.8421(5) 0.068(2) Uani 1 1 d U . . 
N38_2 N 0.8507(6) 0.0818(6) 0.8381(5) 0.081(2) Uani 1 1 d U . . 
O39_2 O 1.0564(4) -0.0101(5) 0.7424(4) 0.094(2) Uani 1 1 d DU . . 
C40_2 C 1.0537(7) -0.0638(8) 0.7033(7) 0.099(4) Uani 1 1 d DU . . 
H40A_2 H 1.0157 -0.0476 0.6720 0.119 Uiso 1 1 calc R . . 
H40B_2 H 1.0371 -0.1098 0.7354 0.119 Uiso 1 1 calc R . . 
C41_2 C 1.1405(9) -0.0738(11) 0.6591(10) 0.138(5) Uani 1 1 d DU . . 
H41_2 H 1.1793 -0.0868 0.6908 0.165 Uiso 1 1 calc R . . 
C42_2 C 1.1424(13) -0.1301(13) 0.6224(14) 0.213(11) Uani 1 1 d DU . . 
H42A_2 H 1.1951 -0.1352 0.5963 0.319 Uiso 1 1 calc R . . 
H42B_2 H 1.1051 -0.1169 0.5908 0.319 Uiso 1 1 calc R . . 
H42C_2 H 1.1283 -0.1753 0.6558 0.319 Uiso 1 1 calc R . . 
C43_2 C 1.1615(11) -0.0009(12) 0.6058(12) 0.182(8) Uani 1 1 d DU . . 
H43A_2 H 1.2148 -0.0047 0.5803 0.273 Uiso 1 1 calc R . . 
H43B_2 H 1.1580 0.0365 0.6302 0.273 Uiso 1 1 calc R . . 
H43C_2 H 1.1249 0.0109 0.5737 0.273 Uiso 1 1 calc R . . 
C44_2 C 0.9278(7) 0.1593(7) 0.8717(6) 0.076(3) Uani 1 1 d U . . 
C45_2 C 1.0003(6) 0.1783(7) 0.8804(6) 0.083(3) Uani 1 1 d U . . 
H45_2 H 1.0037 0.2124 0.9052 0.100 Uiso 1 1 calc R . . 
C46_2 C 1.0699(7) 0.1429(7) 0.8495(7) 0.084(3) Uani 1 1 d U . . 
H46_2 H 1.1194 0.1567 0.8526 0.101 Uiso 1 1 calc R . . 
C47_2 C 1.0682(7) 0.0929(7) 0.8174(7) 0.082(3) Uani 1 1 d U . . 
H47_2 H 1.1158 0.0719 0.7986 0.098 Uiso 1 1 calc R . . 
N48_2 N 0.8542(5) 0.1928(5) 0.8962(4) 0.062(2) Uani 1 1 d U . . 
H48_2 H 0.8127 0.1780 0.8868 0.074 Uiso 1 1 calc R . . 
C49_2 C 0.8401(8) 0.2433(7) 0.9314(6) 0.076(3) Uani 1 1 d U . . 
O50_2 O 0.8852(6) 0.2655(5) 0.9580(5) 0.095(3) Uani 1 1 d U . . 
C51_2 C 0.7525(7) 0.2692(5) 0.9423(6) 0.071(3) Uani 1 1 d U . . 
C52_2 C 0.7187(7) 0.3049(6) 0.9862(6) 0.072(3) Uani 1 1 d U . . 
H52_2 H 0.7503 0.3167 1.0140 0.086 Uiso 1 1 calc R . . 
C53_2 C 0.6398(8) 0.3275(7) 0.9962(7) 0.087(3) Uani 1 1 d DU . . 
C54_2 C 0.5935(7) 0.3075(5) 0.9545(6) 0.070(3) Uani 1 1 d U . . 
C55_2 C 0.6316(8) 0.2742(6) 0.9036(6) 0.080(3) Uani 1 1 d U . . 
N56_2 N 0.7136(6) 0.2540(5) 0.8931(5) 0.074(2) Uani 1 1 d U . . 
O57_2 O 0.5995(6) 0.3589(5) 1.0461(5) 0.102(3) Uani 1 1 d DU . . 
C58_2 C 0.6459(11) 0.3869(10) 1.0886(8) 0.136(5) Uani 1 1 d DU . . 
H58A_2 H 0.6696 0.3466 1.1199 0.164 Uiso 1 1 calc R . . 
H58B_2 H 0.6885 0.4163 1.0578 0.164 Uiso 1 1 calc R . . 
C59_2 C 0.5921(11) 0.4308(9) 1.1295(8) 0.126(5) Uani 1 1 d DU . . 
H59_2 H 0.5457 0.4029 1.1563 0.151 Uiso 1 1 calc R . . 
C60_2 C 0.6363(12) 0.4544(10) 1.1803(9) 0.146(6) Uani 1 1 d DU . . 
H60A_2 H 0.5994 0.4804 1.2089 0.219 Uiso 1 1 calc R . . 
H60B_2 H 0.6787 0.4854 1.1535 0.219 Uiso 1 1 calc R . . 
H60C_2 H 0.6580 0.4121 1.2099 0.219 Uiso 1 1 calc R . . 
C61_2 C 0.566(2) 0.4948(13) 1.0793(13) 0.237(13) Uani 1 1 d DU . . 
H61A_2 H 0.5378 0.4801 1.0492 0.355 Uiso 1 1 calc R . . 
H61B_2 H 0.6124 0.5205 1.0515 0.355 Uiso 1 1 calc R . . 
H61C_2 H 0.5325 0.5260 1.1042 0.355 Uiso 1 1 calc R . . 
C62_2 C 0.5909(7) 0.2595(6) 0.8548(6) 0.071(3) Uani 1 1 d U . . 
C63_2 C 0.5102(8) 0.2729(7) 0.8639(7) 0.093(4) Uani 1 1 d U . . 
H63_2 H 0.4816 0.2606 0.8342 0.112 Uiso 1 1 calc R . . 
C64_2 C 0.4689(9) 0.3054(7) 0.9180(8) 0.100(4) Uani 1 1 d U . . 
H64_2 H 0.4138 0.3134 0.9229 0.120 Uiso 1 1 calc R . . 
C65_2 C 0.5078(9) 0.3249(8) 0.9627(9) 0.108(4) Uani 1 1 d U . . 
H65_2 H 0.4813 0.3481 0.9966 0.130 Uiso 1 1 calc R . . 
N66_2 N 0.6335(6) 0.2276(5) 0.8025(4) 0.076(2) Uani 1 1 d U . . 
H66_2 H 0.6842 0.2252 0.8012 0.091 Uiso 1 1 calc R . . 
C67_2 C 0.6134(8) 0.2005(7) 0.7548(6) 0.081(3) Uani 1 1 d U . . 
O68_2 O 0.5446(5) 0.1954(4) 0.7472(4) 0.075(2) Uani 1 1 d U . . 
C69_2 C 0.6867(7) 0.1769(6) 0.7052(5) 0.067(3) Uani 1 1 d U . . 
C70_2 C 0.6761(8) 0.1287(7) 0.6672(6) 0.088(3) Uani 1 1 d U . . 
H70_2 H 0.6248 0.1162 0.6674 0.105 Uiso 1 1 calc R . . 
C71_2 C 0.7405(9) 0.0992(8) 0.6293(7) 0.094(3) Uani 1 1 d DU . . 
C72_2 C 0.8167(8) 0.1225(8) 0.6278(6) 0.089(3) Uani 1 1 d U . . 
C73_2 C 0.8252(7) 0.1740(7) 0.6697(6) 0.079(3) Uani 1 1 d U . . 
N74_2 N 0.7556(5) 0.1980(4) 0.7092(4) 0.060(2) Uani 1 1 d U . . 
O75_2 O 0.7398(6) 0.0530(6) 0.5898(5) 0.120(3) Uani 1 1 d DU . . 
C76_2 C 0.6659(10) 0.0229(9) 0.5973(8) 0.122(4) Uani 1 1 d DU . . 
H76A_2 H 0.6399 0.0141 0.6461 0.147 Uiso 1 1 calc R . . 
H76B_2 H 0.6754 -0.0239 0.5859 0.147 Uiso 1 1 calc R . . 
C77_2 C 0.6099(10) 0.0685(12) 0.5526(8) 0.141(5) Uani 1 1 d DU . . 
H77_2 H 0.6006 0.1175 0.5601 0.170 Uiso 1 1 calc R . . 
C78_2 C 0.5337(13) 0.0256(16) 0.5761(13) 0.206(10) Uani 1 1 d DU . . 
H78A_2 H 0.5148 0.0204 0.6254 0.309 Uiso 1 1 calc R . . 
H78B_2 H 0.5449 -0.0216 0.5672 0.309 Uiso 1 1 calc R . . 
H78C_2 H 0.4936 0.0510 0.5504 0.309 Uiso 1 1 calc R . . 
C79_2 C 0.6452(13) 0.0700(16) 0.4796(9) 0.194(9) Uani 1 1 d DU . . 
H79A_2 H 0.6911 0.0994 0.4649 0.290 Uiso 1 1 calc R . . 
H79B_2 H 0.6067 0.0900 0.4501 0.290 Uiso 1 1 calc R . . 
H79C_2 H 0.6610 0.0214 0.4758 0.290 Uiso 1 1 calc R . . 
C80_2 C 0.8939(7) 0.2007(7) 0.6685(5) 0.070(2) Uani 1 1 d U . . 
C81_2 C 0.9657(7) 0.1689(8) 0.6351(6) 0.092(3) Uani 1 1 d U . . 
H81_2 H 1.0154 0.1801 0.6405 0.110 Uiso 1 1 calc R . . 
C82_2 C 0.9603(9) 0.1230(8) 0.5962(6) 0.094(3) Uani 1 1 d U . . 
H82_2 H 1.0075 0.1067 0.5719 0.113 Uiso 1 1 calc R . . 
C83_2 C 0.8927(9) 0.0993(7) 0.5898(6) 0.092(3) Uani 1 1 d U . . 
H83_2 H 0.8934 0.0680 0.5612 0.111 Uiso 1 1 calc R . . 
N84_2 N 0.8938(6) 0.2529(6) 0.7045(5) 0.082(2) Uani 1 1 d U . . 
H84_2 H 0.8463 0.2672 0.7202 0.099 Uiso 1 1 calc R . . 
C85_2 C 0.9471(8) 0.2857(7) 0.7203(6) 0.084(3) Uani 1 1 d U . . 
O86_2 O 1.0225(5) 0.2708(5) 0.7051(5) 0.104(3) Uani 1 1 d U . . 
C87_2 C 0.9188(7) 0.3426(7) 0.7606(6) 0.080(3) Uani 1 1 d U . . 
C88_2 C 0.9737(9) 0.3650(8) 0.7940(9) 0.106(4) Uani 1 1 d U . . 
H88_2 H 1.0266 0.3478 0.7881 0.128 Uiso 1 1 calc R . . 
C89_2 C 0.9490(9) 0.4098(8) 0.8331(10) 0.112(4) Uani 1 1 d DU . . 
C90_2 C 0.8585(9) 0.4361(7) 0.8412(8) 0.098(3) Uani 1 1 d U . . 
C91_2 C 0.8138(7) 0.4131(7) 0.7978(7) 0.083(3) Uani 1 1 d U . . 
N92_2 N 0.8456(6) 0.3633(6) 0.7587(5) 0.085(3) Uani 1 1 d U . . 
O93_2 O 0.9837(7) 0.4365(6) 0.8755(7) 0.132(3) Uani 1 1 d DU . . 
C94_2 C 1.0590(12) 0.4031(10) 0.8882(13) 0.164(6) Uani 1 1 d DU . . 
H94A_2 H 1.0985 0.4169 0.8456 0.197 Uiso 1 1 calc R . . 
H94B_2 H 1.0554 0.3507 0.9001 0.197 Uiso 1 1 calc R . . 
C95_2 C 1.0865(14) 0.4247(9) 0.9475(13) 0.181(7) Uani 1 1 d DU . . 
H95_2 H 1.0783 0.4772 0.9423 0.217 Uiso 1 1 calc R . . 
C96_2 C 1.1755(15) 0.4013(14) 0.9482(17) 0.227(11) Uani 1 1 d DU . . 
H96A_2 H 1.2070 0.4231 0.9035 0.340 Uiso 1 1 calc R . . 
H96B_2 H 1.1818 0.3494 0.9573 0.340 Uiso 1 1 calc R . . 
H96C_2 H 1.1928 0.4170 0.9843 0.340 Uiso 1 1 calc R . . 
C97_2 C 1.028(2) 0.381(2) 1.0148(17) 0.267(13) Uani 1 1 d DU . . 
H97A_2 H 1.0362 0.3940 1.0558 0.401 Uiso 1 1 calc R . . 
H97B_2 H 1.0383 0.3299 1.0203 0.401 Uiso 1 1 calc R . . 
H97C_2 H 0.9735 0.3933 1.0088 0.401 Uiso 1 1 calc R . . 
C98_2 C 0.7370(8) 0.4383(8) 0.7988(7) 0.090(3) Uani 1 1 d U . . 
C99_2 C 0.7005(9) 0.4840(7) 0.8479(8) 0.104(4) Uani 1 1 d U . . 
H99_2 H 0.6464 0.4974 0.8526 0.124 Uiso 1 1 calc R . . 
C100_2 C 0.7459(11) 0.5055(8) 0.8848(10) 0.123(5) Uani 1 1 d U . . 
H100_2 H 0.7234 0.5353 0.9140 0.148 Uiso 1 1 calc R . . 
C101_2 C 0.8272(11) 0.4842(8) 0.8807(10) 0.118(4) Uani 1 1 d U . . 
H101_2 H 0.8590 0.5022 0.9042 0.141 Uiso 1 1 calc R . . 
N102_2 N 0.6945(6) 0.4157(6) 0.7568(5) 0.087(3) Uani 1 1 d U . . 
H102_2 H 0.7226 0.3883 0.7325 0.105 Uiso 1 1 calc R . . 
C103_2 C 0.6213(8) 0.4272(8) 0.7462(7) 0.085(3) Uani 1 1 d U . . 
O104_2 O 0.5688(6) 0.4645(5) 0.7776(5) 0.101(3) Uani 1 1 d U . . 
C105_2 C 0.5990(9) 0.3971(7) 0.6903(8) 0.092(3) Uani 1 1 d U . . 
C106_2 C 0.5193(11) 0.3890(10) 0.6942(10) 0.132(5) Uani 1 1 d U . . 
H106_2 H 0.4791 0.4079 0.7240 0.158 Uiso 1 1 calc R . . 
C107_2 C 0.5031(9) 0.3457(9) 0.6445(9) 0.110(4) Uani 1 1 d DU . . 
C108_2 C 0.5692(12) 0.3255(9) 0.5999(8) 0.121(4) Uani 1 1 d U . . 
C109_2 C 0.6433(11) 0.3342(10) 0.5999(8) 0.115(4) Uani 1 1 d U . . 
N110_2 N 0.6556(8) 0.3717(5) 0.6478(6) 0.107(3) Uani 1 1 d U . . 
O111_2 O 0.4304(8) 0.3384(8) 0.6465(7) 0.160(4) Uani 1 1 d DU . . 
C112_2 C 0.3641(9) 0.3579(10) 0.6926(10) 0.133(5) Uani 1 1 d DU . . 
H11D_2 H 0.3483 0.4085 0.6747 0.159 Uiso 1 1 calc R . . 
H11E_2 H 0.3783 0.3525 0.7382 0.159 Uiso 1 1 calc R . . 
C113_2 C 0.2953(12) 0.3103(14) 0.7002(19) 0.213(9) Uani 1 1 d DU . . 
H113_2 H 0.2861 0.3097 0.6537 0.256 Uiso 1 1 calc R . . 
C114_2 C 0.2182(19) 0.342(3) 0.742(3) 0.36(3) Uani 1 1 d DU . . 
H11F_2 H 0.1734 0.3136 0.7453 0.537 Uiso 1 1 calc R . . 
H11G_2 H 0.2078 0.3914 0.7185 0.537 Uiso 1 1 calc R . . 
H11H_2 H 0.2264 0.3394 0.7888 0.537 Uiso 1 1 calc R . . 
C115_2 C 0.3105(18) 0.2330(16) 0.7425(18) 0.260(16) Uani 1 1 d DU . . 
H11I_2 H 0.2660 0.2042 0.7461 0.390 Uiso 1 1 calc R . . 
H11J_2 H 0.3171 0.2338 0.7886 0.390 Uiso 1 1 calc R . . 
H11K_2 H 0.3580 0.2123 0.7193 0.390 Uiso 1 1 calc R . . 
C116_2 C 0.7034(11) 0.3157(9) 0.5521(6) 0.108(4) Uani 1 1 d U . . 
C117_2 C 0.6956(10) 0.2735(11) 0.5076(8) 0.136(5) Uani 1 1 d U . . 
H117_2 H 0.7379 0.2576 0.4775 0.164 Uiso 1 1 calc R . . 
C118_2 C 0.6203(9) 0.2586(11) 0.5135(7) 0.125(4) Uani 1 1 d U . . 
H118_2 H 0.6133 0.2338 0.4812 0.150 Uiso 1 1 calc R . . 
C119_2 C 0.5511(11) 0.2709(11) 0.5554(10) 0.144(5) Uani 1 1 d U . . 
H119_2 H 0.5022 0.2518 0.5583 0.172 Uiso 1 1 calc R . . 
N120_2 N 0.7745(9) 0.3323(9) 0.5577(7) 0.140(4) Uani 1 1 d U . . 
H120_2 H 0.7742 0.3546 0.5898 0.168 Uiso 1 1 calc R . . 
C121_2 C 0.8610(10) 0.3179(11) 0.5149(7) 0.125(4) Uani 1 1 d U . . 
O122_2 O 0.8693(10) 0.2855(11) 0.4776(7) 0.203(6) Uani 1 1 d U . . 
C123_2 C 0.9229(7) 0.3528(7) 0.5296(6) 0.148(4) Uani 1 1 d GU . . 
C124_2 C 1.0024(8) 0.3294(7) 0.5155(6) 0.165(5) Uani 1 1 d GU . . 
H124_2 H 1.0168 0.2933 0.4915 0.198 Uiso 1 1 calc R . . 
C125_2 C 1.0603(6) 0.3601(9) 0.5370(7) 0.185(5) Uani 1 1 d GDU . . 
C126_2 C 1.0388(7) 0.4142(9) 0.5728(7) 0.189(5) Uani 1 1 d GU . . 
C127_2 C 0.9593(9) 0.4375(7) 0.5869(6) 0.146(4) Uani 1 1 d GU . . 
N128_2 N 0.9014(6) 0.4068(7) 0.5653(5) 0.146(4) Uani 1 1 d GU . . 
O129_2 O 1.1370(8) 0.3356(11) 0.5265(8) 0.189(5) Uani 1 1 d DU . . 
C130_2 C 1.1531(12) 0.2771(15) 0.4895(10) 0.187(7) Uani 1 1 d DU . . 
H13A_2 H 1.1528 0.2968 0.4398 0.224 Uiso 1 1 calc R . . 
H13B_2 H 1.1125 0.2411 0.5083 0.224 Uiso 1 1 calc R . . 
C131_2 C 1.2406(15) 0.2400(19) 0.5015(13) 0.218(9) Uani 1 1 d DU . . 
H131_2 H 1.2760 0.2808 0.4819 0.262 Uiso 1 1 calc R . . 
C132_2 C 1.2643(17) 0.193(2) 0.4482(17) 0.267(15) Uani 1 1 d DU . . 
H13C_2 H 1.3196 0.1778 0.4455 0.401 Uiso 1 1 calc R . . 
H13D_2 H 1.2554 0.2206 0.4028 0.401 Uiso 1 1 calc R . . 
H13E_2 H 1.2325 0.1507 0.4631 0.401 Uiso 1 1 calc R . . 
C133_2 C 1.246(2) 0.2183(19) 0.5820(16) 0.264(14) Uani 1 1 d DU . . 
H13F_2 H 1.2291 0.2592 0.6015 0.395 Uiso 1 1 calc R . . 
H13G_2 H 1.3004 0.2042 0.5872 0.395 Uiso 1 1 calc R . . 
H13H_2 H 1.2125 0.1785 0.6063 0.395 Uiso 1 1 calc R . . 
C134_2 C 0.9545(13) 0.4976(12) 0.6174(13) 0.174(5) Uani 1 1 d U . . 
C135_2 C 1.0001(13) 0.5284(14) 0.6459(14) 0.181(7) Uani 1 1 d U . . 
H135_2 H 0.9865 0.5642 0.6702 0.217 Uiso 1 1 calc R . . 
C136_2 C 1.0813(13) 0.4903(15) 0.6290(16) 0.205(7) Uani 1 1 d U . . 
H136_2 H 1.1230 0.5036 0.6459 0.246 Uiso 1 1 calc R . . 
C137_2 C 1.1015(10) 0.4322(12) 0.5869(16) 0.191(7) Uani 1 1 d U . . 
H137_2 H 1.1526 0.4132 0.5738 0.229 Uiso 1 1 calc R . . 
N138_2 N 0.8636(9) 0.5144(10) 0.6239(10) 0.171(5) Uani 1 1 d U . . 
H138_2 H 0.8346 0.4878 0.6111 0.205 Uiso 1 1 calc R . . 
C139_2 C 0.8305(14) 0.5696(14) 0.6492(14) 0.176(6) Uani 1 1 d DU . . 
O140_2 O 0.8671(11) 0.5937(9) 0.6884(11) 0.237(8) Uani 1 1 d U . . 
C141_2 C 0.7398(12) 0.5903(10) 0.6625(12) 0.142(4) Uani 1 1 d DU . . 
C142_2 C 0.6889(17) 0.6326(11) 0.7053(12) 0.161(5) Uani 1 1 d U . . 
H142_2 H 0.7085 0.6519 0.7362 0.193 Uiso 1 1 calc R . . 
C143_2 C 0.6206(15) 0.6417(10) 0.6991(11) 0.146(5) Uani 1 1 d DU . . 
C144_2 C 0.5920(13) 0.6112(8) 0.6456(9) 0.121(4) Uani 1 1 d U . . 
C145_2 C 0.6369(13) 0.5766(9) 0.6074(10) 0.122(4) Uani 1 1 d U . . 
N146_2 N 0.7213(8) 0.5594(8) 0.6016(6) 0.134(4) Uani 1 1 d U . . 
O147_2 O 0.5690(13) 0.6693(10) 0.7465(10) 0.219(6) Uani 1 1 d DU . . 
C148_2 C 0.5810(14) 0.6964(13) 0.8074(11) 0.175(7) Uani 1 1 d DU . . 
H14A_2 H 0.5303 0.7040 0.8366 0.210 Uiso 1 1 calc R . . 
H14B_2 H 0.6140 0.6619 0.8359 0.210 Uiso 1 1 calc R . . 
C149_2 C 0.6199(13) 0.7635(13) 0.7763(13) 0.174(7) Uani 1 1 d DU . . 
H149_2 H 0.6674 0.7562 0.7420 0.208 Uiso 1 1 calc R . . 
C150_2 C 0.6428(15) 0.7873(17) 0.8324(14) 0.230(11) Uani 1 1 d DU . . 
H15A_2 H 0.6755 0.7498 0.8572 0.345 Uiso 1 1 calc R . . 
H15B_2 H 0.5959 0.7971 0.8643 0.345 Uiso 1 1 calc R . . 
H15C_2 H 0.6723 0.8307 0.8128 0.345 Uiso 1 1 calc R . . 
C151_2 C 0.5620(19) 0.8217(16) 0.7399(17) 0.252(12) Uani 1 1 d DU . . 
H15D_2 H 0.5861 0.8680 0.7245 0.378 Uiso 1 1 calc R . . 
H15E_2 H 0.5132 0.8248 0.7724 0.378 Uiso 1 1 calc R . . 
H15F_2 H 0.5507 0.8083 0.7001 0.378 Uiso 1 1 calc R . . 
C152_2 C 0.6046(11) 0.5571(9) 0.5485(8) 0.117(4) Uani 1 1 d U . . 
C153_2 C 0.5213(12) 0.5696(11) 0.5511(11) 0.144(6) Uani 1 1 d U . . 
H153_2 H 0.4978 0.5559 0.5189 0.173 Uiso 1 1 calc R . . 
C154_2 C 0.4746(13) 0.6012(10) 0.5996(11) 0.138(5) Uani 1 1 d U . . 
H154_2 H 0.4205 0.6068 0.5979 0.166 Uiso 1 1 calc R . . 
C155_2 C 0.4966(12) 0.6239(9) 0.6468(10) 0.132(5) Uani 1 1 d U . . 
H155_2 H 0.4620 0.6453 0.6784 0.158 Uiso 1 1 calc R . . 
N156_2 N 0.6548(10) 0.5336(11) 0.4945(9) 0.129(4) Uani 1 1 d U . . 
O157_2 O 0.6351(10) 0.4821(11) 0.4799(9) 0.177(5) Uani 1 1 d U . . 
O158_2 O 0.7109(10) 0.5715(11) 0.4610(10) 0.223(8) Uani 1 1 d U . . 
C401_2 C 0.883(2) 0.6957(16) 0.7873(12) 0.241(11) Uani 1 1 d DU . . 
H40C_2 H 0.9145 0.6526 0.7821 0.362 Uiso 1 1 calc R . . 
H40D_2 H 0.8273 0.6860 0.7949 0.362 Uiso 1 1 calc R . . 
H40E_2 H 0.8938 0.7101 0.8266 0.362 Uiso 1 1 calc R . . 
C402_2 C 0.9043(10) 0.7590(9) 0.7181(7) 0.196(7) Uani 1 1 d GDU . . 
C403_2 C 0.8547(8) 0.8211(10) 0.7163(7) 0.194(8) Uani 1 1 d GU . . 
H403_2 H 0.8146 0.8235 0.7545 0.233 Uiso 1 1 calc R . . 
C404_2 C 0.8649(8) 0.8795(9) 0.6573(8) 0.182(7) Uani 1 1 d GU . . 
H404_2 H 0.8316 0.9210 0.6561 0.218 Uiso 1 1 calc R . . 
C405_2 C 0.9247(9) 0.8759(9) 0.6002(7) 0.187(7) Uani 1 1 d GU . . 
H405_2 H 0.9315 0.9150 0.5607 0.224 Uiso 1 1 calc R . . 
C406_2 C 0.9744(8) 0.8138(11) 0.6020(7) 0.248(11) Uani 1 1 d GU . . 
H406_2 H 1.0144 0.8114 0.5637 0.298 Uiso 1 1 calc R . . 
C407_2 C 0.9642(9) 0.7554(10) 0.6609(8) 0.206(9) Uani 1 1 d GU . . 
H407_2 H 0.9974 0.7139 0.6622 0.248 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
C1_1 C6_1 1.36(2) . ? 
C1_1 C2_1 1.463(18) . ? 
C1_1 C7_1 1.515(18) . ? 
C2_1 C3_1 1.38(3) . ? 
C3_1 C4_1 1.30(3) . ? 
C4_1 C5_1 1.40(3) . ? 
C5_1 C6_1 1.41(2) . ? 
C7_1 C8_1 1.506(16) . ? 
C7_1 N12_1 1.538(13) . ? 
C8_1 O9_1 1.188(13) . ? 
C8_1 O10_1 1.274(15) . ? 
O10_1 C11_1 1.464(15) . ? 
N12_1 C13_1 1.287(13) . ? 
C13_1 O14_1 1.211(12) . ? 
C13_1 C15_1 1.530(15) . ? 
C15_1 C16_1 1.344(13) . ? 
C15_1 N20_1 1.416(12) . ? 
C16_1 C17_1 1.350(14) . ? 
C17_1 O21_1 1.373(12) . ? 
C17_1 C18_1 1.424(15) . ? 
C18_1 C19_1 1.405(15) . ? 
C18_1 C26_1 1.454(16) . ? 
C19_1 N20_1 1.371(13) . ? 
C19_1 C29_1 1.432(14) . ? 
O21_1 C22_1 1.489(12) . ? 
C22_1 C23_1 1.443(15) . ? 
C23_1 C25_1 1.462(16) . ? 
C23_1 C24_1 1.538(15) . ? 
C26_1 C27_1 1.357(15) . ? 
C27_1 C28_1 1.458(16) . ? 
C28_1 C29_1 1.328(15) . ? 
C29_1 N30_1 1.395(13) . ? 
N30_1 C31_1 1.347(13) . ? 
C31_1 O32_1 1.200(12) . ? 
C31_1 C33_1 1.512(16) . ? 
C33_1 N38_1 1.334(13) . ? 
C33_1 C34_1 1.344(15) . ? 
C34_1 C35_1 1.394(18) . ? 
C35_1 O39_1 1.316(14) . ? 
C35_1 C36_1 1.380(18) . ? 
C36_1 C37_1 1.433(16) . ? 
C36_1 C47_1 1.462(17) . ? 
C37_1 N38_1 1.359(13) . ? 
C37_1 C44_1 1.444(16) . ? 
O39_1 C40_1 1.481(17) . ? 
C40_1 C41_1 1.451(19) . ? 
C41_1 C43_1 1.53(2) . ? 
C41_1 C42_1 1.58(3) . ? 
C44_1 N48_1 1.363(15) . ? 
C44_1 C45_1 1.425(16) . ? 
C45_1 C46_1 1.387(18) . ? 
C46_1 C47_1 1.355(19) . ? 
N48_1 C49_1 1.386(15) . ? 
C49_1 O50_1 1.275(14) . ? 
C49_1 C51_1 1.510(18) . ? 
C51_1 N56_1 1.307(14) . ? 
C51_1 C52_1 1.462(18) . ? 
C52_1 C53_1 1.391(18) . ? 
C53_1 O57_1 1.376(14) . ? 
C53_1 C54_1 1.404(18) . ? 
C54_1 C65_1 1.407(18) . ? 
C54_1 C55_1 1.462(16) . ? 
C55_1 N56_1 1.353(14) . ? 
C55_1 C62_1 1.442(16) . ? 
O57_1 C58_1 1.418(15) . ? 
C58_1 C59_1 1.526(18) . ? 
C59_1 C61_1 1.46(2) . ? 
C59_1 C60_1 1.50(2) . ? 
C62_1 C63_1 1.363(16) . ? 
C62_1 N66_1 1.408(14) . ? 
C63_1 C64_1 1.449(15) . ? 
C64_1 C65_1 1.375(16) . ? 
N66_1 C67_1 1.367(13) . ? 
C67_1 O68_1 1.237(12) . ? 
C67_1 C69_1 1.449(16) . ? 
C69_1 N74_1 1.278(14) . ? 
C69_1 C70_1 1.425(17) . ? 
C70_1 C71_1 1.367(16) . ? 
C71_1 O75_1 1.363(14) . ? 
C71_1 C72_1 1.463(19) . ? 
C72_1 C73_1 1.361(17) . ? 
C72_1 C83_1 1.388(18) . ? 
C73_1 N74_1 1.351(14) . ? 
C73_1 C80_1 1.504(18) . ? 
O75_1 C76_1 1.502(19) . ? 
C76_1 C77_1 1.54(2) . ? 
C77_1 C79_1 1.51(2) . ? 
C77_1 C78_1 1.59(2) . ? 
C80_1 C81_1 1.345(17) . ? 
C80_1 N84_1 1.383(16) . ? 
C81_1 C82_1 1.37(2) . ? 
C82_1 C83_1 1.36(2) . ? 
N84_1 C85_1 1.426(17) . ? 
C85_1 O86_1 1.158(14) . ? 
C85_1 C87_1 1.52(2) . ? 
C87_1 N92_1 1.358(16) . ? 
C87_1 C88_1 1.432(19) . ? 
C88_1 C89_1 1.43(2) . ? 
C89_1 C90_1 1.30(2) . ? 
C89_1 O93_1 1.371(16) . ? 
C90_1 C91_1 1.38(2) . ? 
C90_1 C101_1 1.41(2) . ? 
C91_1 N92_1 1.390(17) . ? 
C91_1 C98_1 1.47(2) . ? 
O93_1 C94_1 1.441(18) . ? 
C94_1 C95_1 1.58(2) . ? 
C95_1 C96_1 1.51(3) . ? 
C95_1 C97_1 1.53(3) . ? 
C98_1 C99_1 1.325(18) . ? 
C98_1 N102_1 1.386(15) . ? 
C99_1 C100_1 1.426(19) . ? 
C100_1 C101_1 1.33(2) . ? 
N102_1 C103_1 1.404(17) . ? 
C103_1 O104_1 1.176(15) . ? 
C103_1 C105_1 1.497(19) . ? 
C105_1 N110_1 1.347(17) . ? 
C105_1 C106_1 1.394(19) . ? 
C106_1 C107_1 1.28(2) . ? 
C107_1 O111_1 1.383(18) . ? 
C107_1 C108_1 1.55(3) . ? 
C108_1 C109_1 1.36(2) . ? 
C108_1 C119_1 1.44(3) . ? 
C109_1 N110_1 1.361(19) . ? 
C109_1 C116_1 1.66(2) . ? 
O111_1 C112_1 1.41(2) . ? 
C112_1 C113_1 1.61(3) . ? 
C113_1 C114_1 1.48(3) . ? 
C113_1 C115_1 1.58(3) . ? 
C116_1 N120_1 1.29(2) . ? 
C116_1 C117_1 1.44(3) . ? 
C117_1 C118_1 1.43(3) . ? 
C118_1 C119_1 1.43(3) . ? 
N120_1 C121_1 1.39(2) . ? 
C121_1 O122_1 1.36(3) . ? 
C121_1 C123_1 1.39(2) . ? 
C123_1 C124_1 1.3900 . ? 
C123_1 N128_1 1.3900 . ? 
C124_1 C125_1 1.3900 . ? 
C125_1 C126_1 1.3900 . ? 
C125_1 O129_1 1.432(18) . ? 
C126_1 C137_1 1.32(3) . ? 
C126_1 C127_1 1.3900 . ? 
C127_1 C134_1 1.30(3) . ? 
C127_1 N128_1 1.3900 . ? 
O129_1 C130_1 1.42(3) . ? 
C130_1 C131_1 1.60(3) . ? 
C131_1 C133_1 1.46(3) . ? 
C131_1 C132_1 1.57(3) . ? 
C134_1 N138_1 1.21(3) . ? 
C134_1 C135_1 1.47(3) . ? 
C135_1 C136_1 1.33(3) . ? 
C136_1 C137_1 1.53(3) . ? 
N138_1 C139_1 1.29(3) . ? 
C139_1 O140_1 1.29(3) . ? 
C139_1 C141_1 1.47(2) . ? 
C141_1 N146_1 1.192(19) . ? 
C141_1 C142_1 1.57(3) . ? 
C142_1 C143_1 1.31(3) . ? 
C143_1 C144_1 1.33(3) . ? 
C143_1 O147_1 1.47(2) . ? 
C144_1 C155_1 1.21(2) . ? 
C144_1 C145_1 1.59(2) . ? 
C145_1 N146_1 1.318(18) . ? 
C145_1 C152_1 1.37(2) . ? 
O147_1 C148_1 1.52(2) . ? 
C148_1 C149_1 1.50(2) . ? 
C149_1 C151_1 1.45(3) . ? 
C149_1 C150_1 1.54(2) . ? 
C152_1 C153_1 1.347(19) . ? 
C152_1 N156_1 1.44(2) . ? 
C153_1 C154_1 1.388(19) . ? 
C154_1 C155_1 1.47(2) . ? 
N156_1 O158_1 1.212(16) . ? 
N156_1 O157_1 1.221(16) . ? 
C401_1 C402_1 1.65(2) . ? 
C402_1 C403_1 1.3900 . ? 
C402_1 C407_1 1.3900 . ? 
C403_1 C404_1 1.3900 . ? 
C404_1 C405_1 1.3900 . ? 
C405_1 C406_1 1.3900 . ? 
C406_1 C407_1 1.3900 . ? 
C1_2 C2_2 1.3900 . ? 
C1_2 C6_2 1.3900 . ? 
C1_2 C7_2 1.604(15) . ? 
C2_2 C3_2 1.3900 . ? 
C3_2 C4_2 1.3900 . ? 
C4_2 C5_2 1.3900 . ? 
C5_2 C6_2 1.3900 . ? 
C7_2 N12_2 1.350(15) . ? 
C7_2 C8_2 1.52(3) . ? 
C8_2 O9_2 1.20(2) . ? 
C8_2 O10_2 1.31(2) . ? 
O10_2 C11_2 1.56(4) . ? 
N12_2 C13_2 1.361(14) . ? 
C13_2 O14_2 1.243(12) . ? 
C13_2 C15_2 1.479(15) . ? 
C15_2 N20_2 1.289(12) . ? 
C15_2 C16_2 1.424(14) . ? 
C16_2 C17_2 1.372(15) . ? 
C17_2 O21_2 1.380(12) . ? 
C17_2 C18_2 1.417(14) . ? 
C18_2 C26_2 1.387(13) . ? 
C18_2 C19_2 1.413(14) . ? 
C19_2 N20_2 1.356(13) . ? 
C19_2 C29_2 1.432(13) . ? 
O21_2 C22_2 1.423(12) . ? 
C22_2 C23_2 1.597(17) . ? 
C23_2 C25_2 1.445(18) . ? 
C23_2 C24_2 1.615(19) . ? 
C26_2 C27_2 1.385(14) . ? 
C27_2 C28_2 1.368(14) . ? 
C28_2 C29_2 1.424(13) . ? 
C29_2 N30_2 1.383(12) . ? 
N30_2 C31_2 1.338(13) . ? 
C31_2 O32_2 1.216(13) . ? 
C31_2 C33_2 1.553(17) . ? 
C33_2 N38_2 1.332(14) . ? 
C33_2 C34_2 1.463(15) . ? 
C34_2 C35_2 1.327(15) . ? 
C35_2 O39_2 1.375(12) . ? 
C35_2 C36_2 1.478(16) . ? 
C36_2 C47_2 1.362(16) . ? 
C36_2 C37_2 1.427(15) . ? 
C37_2 N38_2 1.368(14) . ? 
C37_2 C44_2 1.410(16) . ? 
O39_2 C40_2 1.458(14) . ? 
C40_2 C41_2 1.595(16) . ? 
C41_2 C42_2 1.45(2) . ? 
C41_2 C43_2 1.54(2) . ? 
C44_2 C45_2 1.382(16) . ? 
C44_2 N48_2 1.418(14) . ? 
C45_2 C46_2 1.429(17) . ? 
C46_2 C47_2 1.290(16) . ? 
N48_2 C49_2 1.319(14) . ? 
C49_2 O50_2 1.187(14) . ? 
C49_2 C51_2 1.527(17) . ? 
C51_2 C52_2 1.273(13) . ? 
C51_2 N56_2 1.398(13) . ? 
C52_2 C53_2 1.372(16) . ? 
C53_2 O57_2 1.345(13) . ? 
C53_2 C54_2 1.403(16) . ? 
C54_2 C55_2 1.372(15) . ? 
C54_2 C65_2 1.460(18) . ? 
C55_2 C62_2 1.406(16) . ? 
C55_2 N56_2 1.410(15) . ? 
O57_2 C58_2 1.497(16) . ? 
C58_2 C59_2 1.464(19) . ? 
C59_2 C61_2 1.46(2) . ? 
C59_2 C60_2 1.562(19) . ? 
C62_2 C63_2 1.368(16) . ? 
C62_2 N66_2 1.400(14) . ? 
C63_2 C64_2 1.427(18) . ? 
C64_2 C65_2 1.361(19) . ? 
N66_2 C67_2 1.318(14) . ? 
C67_2 O68_2 1.233(13) . ? 
C67_2 C69_2 1.552(16) . ? 
C69_2 N74_2 1.305(13) . ? 
C69_2 C70_2 1.387(16) . ? 
C70_2 C71_2 1.376(18) . ? 
C71_2 O75_2 1.335(14) . ? 
C71_2 C72_2 1.410(19) . ? 
C72_2 C83_2 1.467(18) . ? 
C72_2 C73_2 1.488(17) . ? 
C73_2 C80_2 1.318(16) . ? 
C73_2 N74_2 1.404(13) . ? 
O75_2 C76_2 1.404(17) . ? 
C76_2 C77_2 1.50(2) . ? 
C77_2 C79_2 1.466(19) . ? 
C77_2 C78_2 1.53(2) . ? 
C80_2 N84_2 1.379(15) . ? 
C80_2 C81_2 1.442(16) . ? 
C81_2 C82_2 1.339(18) . ? 
C82_2 C83_2 1.323(18) . ? 
N84_2 C85_2 1.286(15) . ? 
C85_2 O86_2 1.289(14) . ? 
C85_2 C87_2 1.512(18) . ? 
C87_2 N92_2 1.284(14) . ? 
C87_2 C88_2 1.413(18) . ? 
C88_2 C89_2 1.30(2) . ? 
C89_2 O93_2 1.353(16) . ? 
C89_2 C90_2 1.57(2) . ? 
C90_2 C101_2 1.37(2) . ? 
C90_2 C91_2 1.440(18) . ? 
C91_2 C98_2 1.356(17) . ? 
C91_2 N92_2 1.396(16) . ? 
O93_2 C94_2 1.425(18) . ? 
C94_2 C95_2 1.53(2) . ? 
C95_2 C96_2 1.55(3) . ? 
C95_2 C97_2 1.60(3) . ? 
C98_2 N102_2 1.388(16) . ? 
C98_2 C99_2 1.494(19) . ? 
C99_2 C100_2 1.33(2) . ? 
C100_2 C101_2 1.40(2) . ? 
N102_2 C103_2 1.303(15) . ? 
C103_2 O104_2 1.268(15) . ? 
C103_2 C105_2 1.514(19) . ? 
C105_2 N110_2 1.305(17) . ? 
C105_2 C106_2 1.37(2) . ? 
C106_2 C107_2 1.53(2) . ? 
C107_2 O111_2 1.258(16) . ? 
C107_2 C108_2 1.39(2) . ? 
C108_2 C109_2 1.30(2) . ? 
C108_2 C119_2 1.63(3) . ? 
C109_2 C116_2 1.35(2) . ? 
C109_2 N110_2 1.40(2) . ? 
O111_2 C112_2 1.404(18) . ? 
C112_2 C113_2 1.52(2) . ? 
C113_2 C115_2 1.52(3) . ? 
C113_2 C114_2 1.58(3) . ? 
C116_2 N120_2 1.32(2) . ? 
C116_2 C117_2 1.38(2) . ? 
C117_2 C118_2 1.32(2) . ? 
C118_2 C119_2 1.35(2) . ? 
N120_2 C121_2 1.60(2) . ? 
C121_2 O122_2 1.07(2) . ? 
C121_2 C123_2 1.42(2) . ? 
C123_2 C124_2 1.3900 . ? 
C123_2 N128_2 1.3900 . ? 
C124_2 C125_2 1.3900 . ? 
C125_2 O129_2 1.347(16) . ? 
C125_2 C126_2 1.3900 . ? 
C126_2 C137_2 1.26(3) . ? 
C126_2 C127_2 1.3900 . ? 
C127_2 N128_2 1.3900 . ? 
C127_2 C134_2 1.43(3) . ? 
O129_2 C130_2 1.48(2) . ? 
C130_2 C131_2 1.63(3) . ? 
C131_2 C132_2 1.55(3) . ? 
C131_2 C133_2 1.58(3) . ? 
C134_2 C135_2 1.31(3) . ? 
C134_2 N138_2 1.55(3) . ? 
C135_2 C136_2 1.53(3) . ? 
C136_2 C137_2 1.54(4) . ? 
N138_2 C139_2 1.32(3) . ? 
C139_2 O140_2 1.29(3) . ? 
C139_2 C141_2 1.55(3) . ? 
C141_2 C142_2 1.45(3) . ? 
C141_2 N146_2 1.59(3) . ? 
C142_2 C143_2 1.19(3) . ? 
C143_2 O147_2 1.34(2) . ? 
C143_2 C144_2 1.53(2) . ? 
C144_2 C145_2 1.25(2) . ? 
C144_2 C155_2 1.63(3) . ? 
C145_2 N146_2 1.44(2) . ? 
C145_2 C152_2 1.54(2) . ? 
O147_2 C148_2 1.50(2) . ? 
C148_2 C149_2 1.43(2) . ? 
C149_2 C150_2 1.45(2) . ? 
C149_2 C151_2 1.55(3) . ? 
C152_2 N156_2 1.39(2) . ? 
C152_2 C153_2 1.42(2) . ? 
C153_2 C154_2 1.36(2) . ? 
C154_2 C155_2 1.27(2) . ? 
N156_2 O157_2 1.192(19) . ? 
N156_2 O158_2 1.23(2) . ? 
C401_2 C402_2 1.59(3) . ? 
C402_2 C403_2 1.3900 . ? 
C402_2 C407_2 1.3900 . ? 
C403_2 C404_2 1.3900 . ? 
C404_2 C405_2 1.3900 . ? 
C405_2 C406_2 1.3900 . ? 
C406_2 C407_2 1.3900 . ? 
 
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 
C6_1 C1_1 C2_1 123.2(13) . . ? 
C6_1 C1_1 C7_1 121.6(12) . . ? 
C2_1 C1_1 C7_1 115.2(14) . . ? 
C3_1 C2_1 C1_1 110.6(17) . . ? 
C4_1 C3_1 C2_1 130.1(19) . . ? 
C3_1 C4_1 C5_1 117.3(19) . . ? 
C6_1 C5_1 C4_1 119(2) . . ? 
C1_1 C6_1 C5_1 119.3(15) . . ? 
C8_1 C7_1 C1_1 112.6(10) . . ? 
C8_1 C7_1 N12_1 110.5(9) . . ? 
C1_1 C7_1 N12_1 111.7(10) . . ? 
O9_1 C8_1 O10_1 129.6(12) . . ? 
O9_1 C8_1 C7_1 120.2(12) . . ? 
O10_1 C8_1 C7_1 110.2(11) . . ? 
C8_1 O10_1 C11_1 118.1(12) . . ? 
C13_1 N12_1 C7_1 119.3(9) . . ? 
O14_1 C13_1 N12_1 126.8(10) . . ? 
O14_1 C13_1 C15_1 117.9(9) . . ? 
N12_1 C13_1 C15_1 115.3(9) . . ? 
C16_1 C15_1 N20_1 125.7(9) . . ? 
C16_1 C15_1 C13_1 121.8(9) . . ? 
N20_1 C15_1 C13_1 112.4(8) . . ? 
C17_1 C16_1 C15_1 119.6(9) . . ? 
C16_1 C17_1 O21_1 125.3(9) . . ? 
C16_1 C17_1 C18_1 119.7(10) . . ? 
O21_1 C17_1 C18_1 114.8(9) . . ? 
C19_1 C18_1 C17_1 117.4(9) . . ? 
C19_1 C18_1 C26_1 121.0(9) . . ? 
C17_1 C18_1 C26_1 121.5(10) . . ? 
N20_1 C19_1 C18_1 124.4(9) . . ? 
N20_1 C19_1 C29_1 117.4(9) . . ? 
C18_1 C19_1 C29_1 118.1(9) . . ? 
C19_1 N20_1 C15_1 112.9(8) . . ? 
C17_1 O21_1 C22_1 116.7(7) . . ? 
C23_1 C22_1 O21_1 107.4(8) . . ? 
C22_1 C23_1 C25_1 114.5(11) . . ? 
C22_1 C23_1 C24_1 109.0(9) . . ? 
C25_1 C23_1 C24_1 112.1(10) . . ? 
C27_1 C26_1 C18_1 117.9(11) . . ? 
C26_1 C27_1 C28_1 121.1(11) . . ? 
C29_1 C28_1 C27_1 120.3(10) . . ? 
C28_1 C29_1 N30_1 121.5(10) . . ? 
C28_1 C29_1 C19_1 121.6(10) . . ? 
N30_1 C29_1 C19_1 116.6(9) . . ? 
C31_1 N30_1 C29_1 131.2(9) . . ? 
O32_1 C31_1 N30_1 123.1(11) . . ? 
O32_1 C31_1 C33_1 121.1(10) . . ? 
N30_1 C31_1 C33_1 115.6(9) . . ? 
N38_1 C33_1 C34_1 124.0(11) . . ? 
N38_1 C33_1 C31_1 115.4(9) . . ? 
C34_1 C33_1 C31_1 120.6(11) . . ? 
C33_1 C34_1 C35_1 122.8(13) . . ? 
O39_1 C35_1 C36_1 117.9(13) . . ? 
O39_1 C35_1 C34_1 127.1(13) . . ? 
C36_1 C35_1 C34_1 114.2(11) . . ? 
C35_1 C36_1 C37_1 120.5(11) . . ? 
C35_1 C36_1 C47_1 120.1(11) . . ? 
C37_1 C36_1 C47_1 118.6(12) . . ? 
N38_1 C37_1 C36_1 121.2(10) . . ? 
N38_1 C37_1 C44_1 119.1(9) . . ? 
C36_1 C37_1 C44_1 119.4(10) . . ? 
C33_1 N38_1 C37_1 116.4(9) . . ? 
C35_1 O39_1 C40_1 119.2(12) . . ? 
C41_1 C40_1 O39_1 109.4(15) . . ? 
C40_1 C41_1 C43_1 106.5(16) . . ? 
C40_1 C41_1 C42_1 107.5(17) . . ? 
C43_1 C41_1 C42_1 116.3(19) . . ? 
N48_1 C44_1 C45_1 128.2(11) . . ? 
N48_1 C44_1 C37_1 112.1(10) . . ? 
C45_1 C44_1 C37_1 118.8(10) . . ? 
C46_1 C45_1 C44_1 120.3(12) . . ? 
C47_1 C46_1 C45_1 123.0(13) . . ? 
C46_1 C47_1 C36_1 119.5(12) . . ? 
C44_1 N48_1 C49_1 129.6(11) . . ? 
O50_1 C49_1 N48_1 123.5(12) . . ? 
O50_1 C49_1 C51_1 121.4(12) . . ? 
N48_1 C49_1 C51_1 115.1(11) . . ? 
N56_1 C51_1 C52_1 126.1(12) . . ? 
N56_1 C51_1 C49_1 115.5(11) . . ? 
C52_1 C51_1 C49_1 117.1(11) . . ? 
C53_1 C52_1 C51_1 113.3(12) . . ? 
O57_1 C53_1 C52_1 122.7(12) . . ? 
O57_1 C53_1 C54_1 113.9(12) . . ? 
C52_1 C53_1 C54_1 122.9(12) . . ? 
C53_1 C54_1 C65_1 128.0(12) . . ? 
C53_1 C54_1 C55_1 117.4(12) . . ? 
C65_1 C54_1 C55_1 114.1(11) . . ? 
N56_1 C55_1 C62_1 119.3(10) . . ? 
N56_1 C55_1 C54_1 120.4(11) . . ? 
C62_1 C55_1 C54_1 120.4(11) . . ? 
C51_1 N56_1 C55_1 119.3(10) . . ? 
C53_1 O57_1 C58_1 117.7(11) . . ? 
O57_1 C58_1 C59_1 104.9(12) . . ? 
C61_1 C59_1 C60_1 104.3(18) . . ? 
C61_1 C59_1 C58_1 112.8(13) . . ? 
C60_1 C59_1 C58_1 110.4(15) . . ? 
C63_1 C62_1 N66_1 124.8(11) . . ? 
C63_1 C62_1 C55_1 123.3(10) . . ? 
N66_1 C62_1 C55_1 111.8(11) . . ? 
C62_1 C63_1 C64_1 115.8(11) . . ? 
C65_1 C64_1 C63_1 121.9(11) . . ? 
C64_1 C65_1 C54_1 124.3(11) . . ? 
C67_1 N66_1 C62_1 128.8(10) . . ? 
O68_1 C67_1 N66_1 124.5(10) . . ? 
O68_1 C67_1 C69_1 123.6(10) . . ? 
N66_1 C67_1 C69_1 111.9(10) . . ? 
N74_1 C69_1 C70_1 120.2(11) . . ? 
N74_1 C69_1 C67_1 121.0(11) . . ? 
C70_1 C69_1 C67_1 118.7(11) . . ? 
C71_1 C70_1 C69_1 118.8(12) . . ? 
O75_1 C71_1 C70_1 124.6(13) . . ? 
O75_1 C71_1 C72_1 114.3(11) . . ? 
C70_1 C71_1 C72_1 121.0(12) . . ? 
C73_1 C72_1 C83_1 124.6(14) . . ? 
C73_1 C72_1 C71_1 112.8(11) . . ? 
C83_1 C72_1 C71_1 122.3(14) . . ? 
N74_1 C73_1 C72_1 125.8(12) . . ? 
N74_1 C73_1 C80_1 119.8(11) . . ? 
C72_1 C73_1 C80_1 114.3(11) . . ? 
C69_1 N74_1 C73_1 121.0(11) . . ? 
C71_1 O75_1 C76_1 119.5(11) . . ? 
O75_1 C76_1 C77_1 104.7(14) . . ? 
C79_1 C77_1 C76_1 116.2(16) . . ? 
C79_1 C77_1 C78_1 104.3(15) . . ? 
C76_1 C77_1 C78_1 102(2) . . ? 
C81_1 C80_1 N84_1 130.8(14) . . ? 
C81_1 C80_1 C73_1 119.5(13) . . ? 
N84_1 C80_1 C73_1 109.1(10) . . ? 
C82_1 C81_1 C80_1 121.3(15) . . ? 
C81_1 C82_1 C83_1 121.8(14) . . ? 
C82_1 C83_1 C72_1 118.0(16) . . ? 
C80_1 N84_1 C85_1 124.2(12) . . ? 
O86_1 C85_1 N84_1 129.3(15) . . ? 
O86_1 C85_1 C87_1 122.2(14) . . ? 
N84_1 C85_1 C87_1 108.5(11) . . ? 
N92_1 C87_1 C88_1 115.6(14) . . ? 
N92_1 C87_1 C85_1 122.6(12) . . ? 
C88_1 C87_1 C85_1 120.8(13) . . ? 
C89_1 C88_1 C87_1 119.9(14) . . ? 
C90_1 C89_1 O93_1 117.0(18) . . ? 
C90_1 C89_1 C88_1 122.6(15) . . ? 
O93_1 C89_1 C88_1 120.3(16) . . ? 
C89_1 C90_1 C91_1 117.0(18) . . ? 
C89_1 C90_1 C101_1 127.3(17) . . ? 
C91_1 C90_1 C101_1 115.7(16) . . ? 
C90_1 C91_1 N92_1 123.4(15) . . ? 
C90_1 C91_1 C98_1 123.6(15) . . ? 
N92_1 C91_1 C98_1 112.9(12) . . ? 
C87_1 N92_1 C91_1 121.1(12) . . ? 
C89_1 O93_1 C94_1 120.8(15) . . ? 
O93_1 C94_1 C95_1 105.2(16) . . ? 
C96_1 C95_1 C97_1 98(3) . . ? 
C96_1 C95_1 C94_1 107(2) . . ? 
C97_1 C95_1 C94_1 93(2) . . ? 
C99_1 C98_1 N102_1 123.7(12) . . ? 
C99_1 C98_1 C91_1 117.5(13) . . ? 
N102_1 C98_1 C91_1 118.5(12) . . ? 
C98_1 C99_1 C100_1 118.8(15) . . ? 
C101_1 C100_1 C99_1 123.8(16) . . ? 
C100_1 C101_1 C90_1 120.7(15) . . ? 
C98_1 N102_1 C103_1 126.6(11) . . ? 
O104_1 C103_1 N102_1 122.3(13) . . ? 
O104_1 C103_1 C105_1 126.1(13) . . ? 
N102_1 C103_1 C105_1 111.6(12) . . ? 
N110_1 C105_1 C106_1 124.9(14) . . ? 
N110_1 C105_1 C103_1 118.3(13) . . ? 
C106_1 C105_1 C103_1 116.8(14) . . ? 
C107_1 C106_1 C105_1 120.6(17) . . ? 
C106_1 C107_1 O111_1 138.4(19) . . ? 
C106_1 C107_1 C108_1 117.9(15) . . ? 
O111_1 C107_1 C108_1 103.1(16) . . ? 
C109_1 C108_1 C119_1 122(2) . . ? 
C109_1 C108_1 C107_1 115.8(17) . . ? 
C119_1 C108_1 C107_1 122.2(18) . . ? 
C108_1 C109_1 N110_1 124.1(17) . . ? 
C108_1 C109_1 C116_1 128.3(17) . . ? 
N110_1 C109_1 C116_1 107.4(13) . . ? 
C105_1 N110_1 C109_1 116.1(13) . . ? 
C107_1 O111_1 C112_1 106.5(16) . . ? 
O111_1 C112_1 C113_1 101.9(18) . . ? 
C114_1 C113_1 C115_1 115(3) . . ? 
C114_1 C113_1 C112_1 101(2) . . ? 
C115_1 C113_1 C112_1 106(2) . . ? 
N120_1 C116_1 C117_1 129.6(19) . . ? 
N120_1 C116_1 C109_1 123.7(15) . . ? 
C117_1 C116_1 C109_1 105.9(17) . . ? 
C118_1 C117_1 C116_1 121(2) . . ? 
C117_1 C118_1 C119_1 133(2) . . ? 
C108_1 C119_1 C118_1 110(2) . . ? 
C116_1 N120_1 C121_1 132.4(19) . . ? 
O122_1 C121_1 N120_1 114(2) . . ? 
O122_1 C121_1 C123_1 128(2) . . ? 
N120_1 C121_1 C123_1 118(2) . . ? 
C124_1 C123_1 N128_1 120.0 . . ? 
C124_1 C123_1 C121_1 124.4(16) . . ? 
N128_1 C123_1 C121_1 115.6(16) . . ? 
C125_1 C124_1 C123_1 120.0 . . ? 
C124_1 C125_1 C126_1 120.0 . . ? 
C124_1 C125_1 O129_1 116.6(14) . . ? 
C126_1 C125_1 O129_1 122.5(14) . . ? 
C137_1 C126_1 C127_1 130.8(19) . . ? 
C137_1 C126_1 C125_1 109.2(19) . . ? 
C127_1 C126_1 C125_1 120.0 . . ? 
C134_1 C127_1 C126_1 128.0(17) . . ? 
C134_1 C127_1 N128_1 111.8(17) . . ? 
C126_1 C127_1 N128_1 120.0 . . ? 
C127_1 N128_1 C123_1 120.0 . . ? 
C130_1 O129_1 C125_1 119.9(16) . . ? 
O129_1 C130_1 C131_1 98(2) . . ? 
C133_1 C131_1 C132_1 109(3) . . ? 
C133_1 C131_1 C130_1 94(2) . . ? 
C132_1 C131_1 C130_1 94(2) . . ? 
N138_1 C134_1 C127_1 126(3) . . ? 
N138_1 C134_1 C135_1 132(3) . . ? 
C127_1 C134_1 C135_1 102(2) . . ? 
C136_1 C135_1 C134_1 136(3) . . ? 
C135_1 C136_1 C137_1 114(3) . . ? 
C126_1 C137_1 C136_1 108(2) . . ? 
C134_1 N138_1 C139_1 129(3) . . ? 
O140_1 C139_1 N138_1 129(3) . . ? 
O140_1 C139_1 C141_1 124(3) . . ? 
N138_1 C139_1 C141_1 106(3) . . ? 
N146_1 C141_1 C139_1 137(3) . . ? 
N146_1 C141_1 C142_1 111.9(18) . . ? 
C139_1 C141_1 C142_1 111(2) . . ? 
C143_1 C142_1 C141_1 116.8(18) . . ? 
C142_1 C143_1 C144_1 133(2) . . ? 
C142_1 C143_1 O147_1 125(2) . . ? 
C144_1 C143_1 O147_1 101(2) . . ? 
C155_1 C144_1 C143_1 135(2) . . ? 
C155_1 C144_1 C145_1 119.8(17) . . ? 
C143_1 C144_1 C145_1 105.0(19) . . ? 
N146_1 C145_1 C152_1 127.2(16) . . ? 
N146_1 C145_1 C144_1 120.7(15) . . ? 
C152_1 C145_1 C144_1 112.1(14) . . ? 
C141_1 N146_1 C145_1 132.0(19) . . ? 
C143_1 O147_1 C148_1 104.9(18) . . ? 
C149_1 C148_1 O147_1 106.6(18) . . ? 
C151_1 C149_1 C148_1 126.9(18) . . ? 
C151_1 C149_1 C150_1 121(2) . . ? 
C148_1 C149_1 C150_1 109(2) . . ? 
C153_1 C152_1 C145_1 125.8(14) . . ? 
C153_1 C152_1 N156_1 115.9(14) . . ? 
C145_1 C152_1 N156_1 118.0(14) . . ? 
C152_1 C153_1 C154_1 120.0(14) . . ? 
C153_1 C154_1 C155_1 116.4(15) . . ? 
C144_1 C155_1 C154_1 124.9(17) . . ? 
O158_1 N156_1 O157_1 118.7(17) . . ? 
O158_1 N156_1 C152_1 122.5(18) . . ? 
O157_1 N156_1 C152_1 118.7(15) . . ? 
C403_1 C402_1 C407_1 120.0 . . ? 
C403_1 C402_1 C401_1 125.8(16) . . ? 
C407_1 C402_1 C401_1 114.2(16) . . ? 
C402_1 C403_1 C404_1 120.0 . . ? 
C405_1 C404_1 C403_1 120.0 . . ? 
C404_1 C405_1 C406_1 120.0 . . ? 
C405_1 C406_1 C407_1 120.0 . . ? 
C406_1 C407_1 C402_1 120.0 . . ? 
C2_2 C1_2 C6_2 120.0 . . ? 
C2_2 C1_2 C7_2 121.7(8) . . ? 
C6_2 C1_2 C7_2 118.1(8) . . ? 
C3_2 C2_2 C1_2 120.0 . . ? 
C2_2 C3_2 C4_2 120.0 . . ? 
C3_2 C4_2 C5_2 120.0 . . ? 
C6_2 C5_2 C4_2 120.0 . . ? 
C5_2 C6_2 C1_2 120.0 . . ? 
N12_2 C7_2 C8_2 109.0(14) . . ? 
N12_2 C7_2 C1_2 110.0(10) . . ? 
C8_2 C7_2 C1_2 100.2(13) . . ? 
O9_2 C8_2 O10_2 119.1(19) . . ? 
O9_2 C8_2 C7_2 125.2(17) . . ? 
O10_2 C8_2 C7_2 116(2) . . ? 
C8_2 O10_2 C11_2 112(2) . . ? 
C7_2 N12_2 C13_2 123.7(10) . . ? 
O14_2 C13_2 N12_2 121.5(10) . . ? 
O14_2 C13_2 C15_2 123.3(10) . . ? 
N12_2 C13_2 C15_2 115.2(9) . . ? 
N20_2 C15_2 C16_2 121.1(10) . . ? 
N20_2 C15_2 C13_2 119.8(9) . . ? 
C16_2 C15_2 C13_2 119.0(9) . . ? 
C17_2 C16_2 C15_2 119.4(9) . . ? 
O21_2 C17_2 C16_2 126.3(9) . . ? 
O21_2 C17_2 C18_2 113.0(9) . . ? 
C16_2 C17_2 C18_2 120.4(9) . . ? 
C26_2 C18_2 C17_2 124.9(9) . . ? 
C26_2 C18_2 C19_2 120.7(9) . . ? 
C17_2 C18_2 C19_2 114.4(9) . . ? 
N20_2 C19_2 C29_2 115.8(9) . . ? 
N20_2 C19_2 C18_2 124.2(9) . . ? 
C29_2 C19_2 C18_2 120.0(9) . . ? 
C15_2 N20_2 C19_2 119.8(9) . . ? 
C17_2 O21_2 C22_2 116.8(8) . . ? 
O21_2 C22_2 C23_2 105.0(9) . . ? 
C25_2 C23_2 C22_2 114.6(12) . . ? 
C25_2 C23_2 C24_2 113.5(13) . . ? 
C22_2 C23_2 C24_2 103.6(12) . . ? 
C18_2 C26_2 C27_2 119.6(10) . . ? 
C28_2 C27_2 C26_2 120.8(10) . . ? 
C27_2 C28_2 C29_2 122.3(9) . . ? 
N30_2 C29_2 C19_2 116.7(8) . . ? 
N30_2 C29_2 C28_2 126.8(8) . . ? 
C19_2 C29_2 C28_2 116.4(9) . . ? 
C31_2 N30_2 C29_2 126.4(9) . . ? 
O32_2 C31_2 N30_2 129.1(11) . . ? 
O32_2 C31_2 C33_2 119.0(9) . . ? 
N30_2 C31_2 C33_2 111.2(10) . . ? 
N38_2 C33_2 C34_2 124.9(11) . . ? 
N38_2 C33_2 C31_2 117.0(9) . . ? 
C34_2 C33_2 C31_2 118.0(10) . . ? 
C35_2 C34_2 C33_2 114.0(10) . . ? 
C34_2 C35_2 O39_2 122.4(10) . . ? 
C34_2 C35_2 C36_2 126.0(9) . . ? 
O39_2 C35_2 C36_2 111.6(10) . . ? 
C47_2 C36_2 C37_2 119.8(11) . . ? 
C47_2 C36_2 C35_2 127.5(11) . . ? 
C37_2 C36_2 C35_2 112.8(10) . . ? 
N38_2 C37_2 C44_2 117.5(10) . . ? 
N38_2 C37_2 C36_2 123.8(11) . . ? 
C44_2 C37_2 C36_2 118.2(11) . . ? 
C33_2 N38_2 C37_2 118.3(9) . . ? 
C35_2 O39_2 C40_2 117.9(9) . . ? 
O39_2 C40_2 C41_2 108.6(12) . . ? 
C42_2 C41_2 C43_2 109.8(18) . . ? 
C42_2 C41_2 C40_2 110.8(14) . . ? 
C43_2 C41_2 C40_2 107.8(13) . . ? 
C45_2 C44_2 C37_2 120.0(10) . . ? 
C45_2 C44_2 N48_2 122.7(11) . . ? 
C37_2 C44_2 N48_2 117.1(10) . . ? 
C44_2 C45_2 C46_2 116.5(11) . . ? 
C47_2 C46_2 C45_2 124.1(12) . . ? 
C46_2 C47_2 C36_2 120.7(12) . . ? 
C49_2 N48_2 C44_2 129.4(10) . . ? 
O50_2 C49_2 N48_2 127.7(12) . . ? 
O50_2 C49_2 C51_2 119.4(11) . . ? 
N48_2 C49_2 C51_2 112.6(11) . . ? 
C52_2 C51_2 N56_2 122.7(11) . . ? 
C52_2 C51_2 C49_2 126.0(11) . . ? 
N56_2 C51_2 C49_2 111.1(9) . . ? 
C51_2 C52_2 C53_2 125.7(11) . . ? 
O57_2 C53_2 C52_2 128.1(12) . . ? 
O57_2 C53_2 C54_2 115.7(11) . . ? 
C52_2 C53_2 C54_2 115.7(10) . . ? 
C55_2 C54_2 C53_2 118.0(11) . . ? 
C55_2 C54_2 C65_2 120.9(12) . . ? 
C53_2 C54_2 C65_2 121.0(11) . . ? 
C54_2 C55_2 C62_2 121.4(11) . . ? 
C54_2 C55_2 N56_2 124.6(10) . . ? 
C62_2 C55_2 N56_2 114.0(10) . . ? 
C51_2 N56_2 C55_2 112.7(9) . . ? 
C53_2 O57_2 C58_2 118.4(11) . . ? 
C59_2 C58_2 O57_2 109.0(14) . . ? 
C58_2 C59_2 C61_2 106.8(16) . . ? 
C58_2 C59_2 C60_2 110.5(14) . . ? 
C61_2 C59_2 C60_2 109.8(17) . . ? 
C63_2 C62_2 N66_2 123.1(11) . . ? 
C63_2 C62_2 C55_2 117.8(11) . . ? 
N66_2 C62_2 C55_2 118.9(10) . . ? 
C62_2 C63_2 C64_2 121.4(14) . . ? 
C65_2 C64_2 C63_2 121.7(14) . . ? 
C64_2 C65_2 C54_2 116.4(13) . . ? 
C67_2 N66_2 C62_2 134.3(10) . . ? 
O68_2 C67_2 N66_2 125.5(11) . . ? 
O68_2 C67_2 C69_2 121.7(10) . . ? 
N66_2 C67_2 C69_2 112.7(11) . . ? 
N74_2 C69_2 C70_2 125.0(10) . . ? 
N74_2 C69_2 C67_2 116.0(9) . . ? 
C70_2 C69_2 C67_2 118.5(11) . . ? 
C71_2 C70_2 C69_2 120.7(12) . . ? 
O75_2 C71_2 C70_2 127.7(14) . . ? 
O75_2 C71_2 C72_2 114.6(12) . . ? 
C70_2 C71_2 C72_2 117.6(12) . . ? 
C71_2 C72_2 C83_2 126.5(12) . . ? 
C71_2 C72_2 C73_2 119.7(11) . . ? 
C83_2 C72_2 C73_2 113.7(12) . . ? 
C80_2 C73_2 N74_2 119.1(11) . . ? 
C80_2 C73_2 C72_2 123.1(11) . . ? 
N74_2 C73_2 C72_2 117.7(11) . . ? 
C69_2 N74_2 C73_2 119.1(9) . . ? 
C71_2 O75_2 C76_2 115.0(11) . . ? 
O75_2 C76_2 C77_2 115.1(15) . . ? 
C79_2 C77_2 C76_2 106.7(16) . . ? 
C79_2 C77_2 C78_2 110.6(16) . . ? 
C76_2 C77_2 C78_2 103.3(18) . . ? 
C73_2 C80_2 N84_2 118.2(10) . . ? 
C73_2 C80_2 C81_2 118.1(12) . . ? 
N84_2 C80_2 C81_2 123.4(11) . . ? 
C82_2 C81_2 C80_2 119.5(12) . . ? 
C83_2 C82_2 C81_2 124.7(13) . . ? 
C82_2 C83_2 C72_2 119.8(13) . . ? 
C85_2 N84_2 C80_2 135.9(11) . . ? 
N84_2 C85_2 O86_2 123.2(13) . . ? 
N84_2 C85_2 C87_2 117.6(12) . . ? 
O86_2 C85_2 C87_2 119.2(12) . . ? 
N92_2 C87_2 C88_2 129.8(13) . . ? 
N92_2 C87_2 C85_2 112.4(12) . . ? 
C88_2 C87_2 C85_2 117.9(12) . . ? 
C89_2 C88_2 C87_2 118.8(14) . . ? 
C88_2 C89_2 O93_2 133.2(15) . . ? 
C88_2 C89_2 C90_2 117.9(13) . . ? 
O93_2 C89_2 C90_2 108.7(14) . . ? 
C101_2 C90_2 C91_2 122.4(14) . . ? 
C101_2 C90_2 C89_2 122.1(14) . . ? 
C91_2 C90_2 C89_2 115.1(13) . . ? 
C98_2 C91_2 N92_2 120.0(12) . . ? 
C98_2 C91_2 C90_2 117.7(13) . . ? 
N92_2 C91_2 C90_2 122.2(11) . . ? 
C87_2 N92_2 C91_2 115.7(11) . . ? 
C89_2 O93_2 C94_2 115.4(13) . . ? 
O93_2 C94_2 C95_2 112.3(16) . . ? 
C94_2 C95_2 C96_2 110.1(18) . . ? 
C94_2 C95_2 C97_2 101.7(18) . . ? 
C96_2 C95_2 C97_2 113(2) . . ? 
C91_2 C98_2 N102_2 117.2(12) . . ? 
C91_2 C98_2 C99_2 119.5(13) . . ? 
N102_2 C98_2 C99_2 123.1(12) . . ? 
C100_2 C99_2 C98_2 119.5(14) . . ? 
C99_2 C100_2 C101_2 121.7(16) . . ? 
C90_2 C101_2 C100_2 118.6(15) . . ? 
C103_2 N102_2 C98_2 133.8(12) . . ? 
O104_2 C103_2 N102_2 123.9(13) . . ? 
O104_2 C103_2 C105_2 118.3(12) . . ? 
N102_2 C103_2 C105_2 117.7(13) . . ? 
N110_2 C105_2 C106_2 123.7(15) . . ? 
N110_2 C105_2 C103_2 118.9(13) . . ? 
C106_2 C105_2 C103_2 116.7(14) . . ? 
C105_2 C106_2 C107_2 113.2(16) . . ? 
O111_2 C107_2 C108_2 128.9(17) . . ? 
O111_2 C107_2 C106_2 114.4(16) . . ? 
C108_2 C107_2 C106_2 116.4(15) . . ? 
C109_2 C108_2 C107_2 126.8(18) . . ? 
C109_2 C108_2 C119_2 117.1(17) . . ? 
C107_2 C108_2 C119_2 114.8(16) . . ? 
C108_2 C109_2 C116_2 122.4(19) . . ? 
C108_2 C109_2 N110_2 114.8(16) . . ? 
C116_2 C109_2 N110_2 122.5(17) . . ? 
C105_2 N110_2 C109_2 125.0(14) . . ? 
C107_2 O111_2 C112_2 128.4(15) . . ? 
O111_2 C112_2 C113_2 110.1(16) . . ? 
C115_2 C113_2 C112_2 112(2) . . ? 
C115_2 C113_2 C114_2 107(3) . . ? 
C112_2 C113_2 C114_2 109(2) . . ? 
N120_2 C116_2 C109_2 113.8(17) . . ? 
N120_2 C116_2 C117_2 120.8(16) . . ? 
C109_2 C116_2 C117_2 124.7(19) . . ? 
C118_2 C117_2 C116_2 111.3(16) . . ? 
C117_2 C118_2 C119_2 135.0(19) . . ? 
C118_2 C119_2 C108_2 107.4(17) . . ? 
C116_2 N120_2 C121_2 130.6(17) . . ? 
O122_2 C121_2 C123_2 124.6(19) . . ? 
O122_2 C121_2 N120_2 121(2) . . ? 
C123_2 C121_2 N120_2 114.2(15) . . ? 
C124_2 C123_2 N128_2 120.0 . . ? 
C124_2 C123_2 C121_2 121.7(12) . . ? 
N128_2 C123_2 C121_2 118.0(12) . . ? 
C125_2 C124_2 C123_2 120.0 . . ? 
O129_2 C125_2 C124_2 120.4(15) . . ? 
O129_2 C125_2 C126_2 119.5(15) . . ? 
C124_2 C125_2 C126_2 120.0 . . ? 
C137_2 C126_2 C127_2 132.4(18) . . ? 
C137_2 C126_2 C125_2 107.6(18) . . ? 
C127_2 C126_2 C125_2 120.0 . . ? 
N128_2 C127_2 C126_2 120.0 . . ? 
N128_2 C127_2 C134_2 130.9(13) . . ? 
C126_2 C127_2 C134_2 108.7(13) . . ? 
C127_2 N128_2 C123_2 120.0 . . ? 
C125_2 O129_2 C130_2 115.1(16) . . ? 
O129_2 C130_2 C131_2 107(2) . . ? 
C132_2 C131_2 C133_2 128(3) . . ? 
C132_2 C131_2 C130_2 106(2) . . ? 
C133_2 C131_2 C130_2 111(2) . . ? 
C135_2 C134_2 C127_2 138(2) . . ? 
C135_2 C134_2 N138_2 123(3) . . ? 
C127_2 C134_2 N138_2 98.0(17) . . ? 
C134_2 C135_2 C136_2 102(2) . . ? 
C135_2 C136_2 C137_2 127(2) . . ? 
C126_2 C137_2 C136_2 110.2(18) . . ? 
C139_2 N138_2 C134_2 120(2) . . ? 
O140_2 C139_2 N138_2 119(2) . . ? 
O140_2 C139_2 C141_2 111(3) . . ? 
N138_2 C139_2 C141_2 126(2) . . ? 
C142_2 C141_2 C139_2 135(2) . . ? 
C142_2 C141_2 N146_2 129.7(17) . . ? 
C139_2 C141_2 N146_2 94.6(19) . . ? 
C143_2 C142_2 C141_2 117(2) . . ? 
C142_2 C143_2 O147_2 118(2) . . ? 
C142_2 C143_2 C144_2 119(2) . . ? 
O147_2 C143_2 C144_2 122(2) . . ? 
C145_2 C144_2 C143_2 123(2) . . ? 
C145_2 C144_2 C155_2 123.5(17) . . ? 
C143_2 C144_2 C155_2 113.4(17) . . ? 
C144_2 C145_2 N146_2 130.0(19) . . ? 
C144_2 C145_2 C152_2 118.6(19) . . ? 
N146_2 C145_2 C152_2 110.7(17) . . ? 
C145_2 N146_2 C141_2 100.4(15) . . ? 
C143_2 O147_2 C148_2 132(2) . . ? 
C149_2 C148_2 O147_2 105.1(18) . . ? 
C148_2 C149_2 C150_2 107(2) . . ? 
C148_2 C149_2 C151_2 110(2) . . ? 
C150_2 C149_2 C151_2 109(2) . . ? 
N156_2 C152_2 C153_2 122.8(17) . . ? 
N156_2 C152_2 C145_2 121.9(17) . . ? 
C153_2 C152_2 C145_2 115.1(17) . . ? 
C154_2 C153_2 C152_2 122(2) . . ? 
C155_2 C154_2 C153_2 128(2) . . ? 
C154_2 C155_2 C144_2 112.4(19) . . ? 
O157_2 N156_2 O158_2 125(2) . . ? 
O157_2 N156_2 C152_2 116.8(19) . . ? 
O158_2 N156_2 C152_2 118(2) . . ? 
C403_2 C402_2 C407_2 120.0 . . ? 
C403_2 C402_2 C401_2 114.1(16) . . ? 
C407_2 C402_2 C401_2 125.8(16) . . ? 
C404_2 C403_2 C402_2 120.0 . . ? 
C405_2 C404_2 C403_2 120.0 . . ? 
C404_2 C405_2 C406_2 120.0 . . ? 
C407_2 C406_2 C405_2 120.0 . . ? 
C406_2 C407_2 C402_2 120.0 . . ? 
 
_diffrn_measured_fraction_theta_max    0.907 
_diffrn_reflns_theta_full              56.12 
_diffrn_measured_fraction_theta_full   0.907 
_refine_diff_density_max    0.841 
_refine_diff_density_min   -0.363 
_refine_diff_density_rms    0.089 
