 
data_compound2
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C240 H262 N34 O40' 
_chemical_formula_weight          4262.85 
 
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                    17.3530(10) 
_cell_length_b                    18.9560(10) 
_cell_length_c                    19.8840(10) 
_cell_angle_alpha                 99.42 
_cell_angle_beta                  100.110(10) 
_cell_angle_gamma                 93.68 
_cell_volume                      6323.2(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           0.1 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.117 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2280 
_exptl_absorpt_coefficient_mu     0.629 
_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   'Confocal'
_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             30941 
_diffrn_reflns_av_R_equivalents   0.0447 
_diffrn_reflns_av_sigmaI/netI     0.0358 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          11.12 
_diffrn_reflns_theta_max          57.56 
_reflns_number_total              18089 
_reflns_number_gt                 15465 
_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(11) 
_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    -0.2(3) 
_refine_ls_number_reflns          18089 
_refine_ls_number_parameters      2519 
_refine_ls_number_restraints      90 
_refine_ls_R_factor_all           0.1506 
_refine_ls_R_factor_gt            0.1398 
_refine_ls_wR_factor_ref          0.3802 
_refine_ls_wR_factor_gt           0.3659 
_refine_ls_goodness_of_fit_ref    1.251 
_refine_ls_restrained_S_all       1.752 
_refine_ls_shift/su_max           11.250 
_refine_ls_shift/su_mean          0.134 
 
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 0.1765(14) 0.8367(11) 0.9020(15) 0.166(10) Uani 1 1 d . . . 
H1A_1 H 0.1518 0.8037 0.8585 0.200 Uiso 1 1 calc R . . 
H1B_1 H 0.1421 0.8333 0.9364 0.200 Uiso 1 1 calc R . . 
C2_1 C 0.2620(9) 0.8107(10) 0.9312(9) 0.109(5) Uani 1 1 d . . . 
H2A_1 H 0.2863 0.8403 0.9767 0.131 Uiso 1 1 calc R . . 
H2B_1 H 0.2567 0.7596 0.9365 0.131 Uiso 1 1 calc R . . 
C3_1 C 0.3132(9) 0.8215(7) 0.8741(10) 0.095(5) Uani 1 1 d . . . 
H3_1 H 0.2889 0.7877 0.8302 0.115 Uiso 1 1 calc R . . 
C4_1 C 0.3149(11) 0.8952(8) 0.8588(12) 0.129(7) Uani 1 1 d . . . 
H4A_1 H 0.3440 0.8974 0.8205 0.155 Uiso 1 1 calc R . . 
H4B_1 H 0.3444 0.9285 0.9003 0.155 Uiso 1 1 calc R . . 
C5_1 C 0.2341(10) 0.9211(10) 0.8386(10) 0.112(5) Uani 1 1 d . . . 
H5A_1 H 0.2407 0.9727 0.8356 0.134 Uiso 1 1 calc R . . 
H5B_1 H 0.2089 0.8946 0.7920 0.134 Uiso 1 1 calc R . . 
C6_1 C 0.1815(11) 0.9113(10) 0.8881(10) 0.121(6) Uani 1 1 d . . . 
H6A_1 H 0.1282 0.9232 0.8691 0.145 Uiso 1 1 calc R . . 
H6B_1 H 0.2013 0.9449 0.9323 0.145 Uiso 1 1 calc R . . 
C7_1 C 0.3974(8) 0.7953(7) 0.9027(8) 0.079(4) Uani 1 1 d . . . 
H7_1 H 0.4229 0.8290 0.9462 0.095 Uiso 1 1 calc R . . 
C8_1 C 0.3917(8) 0.7189(6) 0.9180(8) 0.086(4) Uani 1 1 d . . . 
H8A_1 H 0.4443 0.7065 0.9364 0.129 Uiso 1 1 calc R . . 
H8B_1 H 0.3692 0.6852 0.8751 0.129 Uiso 1 1 calc R . . 
H8C_1 H 0.3579 0.7159 0.9523 0.129 Uiso 1 1 calc R . . 
N9_1 N 0.4439(6) 0.8017(5) 0.8490(7) 0.084(3) Uani 1 1 d . . . 
H9_1 H 0.4203 0.8082 0.8078 0.100 Uiso 1 1 calc R . . 
C10_1 C 0.5240(8) 0.7979(5) 0.8618(9) 0.072(4) Uani 1 1 d . . . 
O11_1 O 0.5594(6) 0.7747(6) 0.9069(6) 0.097(3) Uani 1 1 d . . . 
C12_1 C 0.5628(8) 0.8291(5) 0.8050(8) 0.072(4) Uani 1 1 d . . . 
N13_1 N 0.5169(6) 0.8541(5) 0.7562(6) 0.067(3) Uani 1 1 d . . . 
C14_1 C 0.5581(7) 0.8886(5) 0.7142(7) 0.061(3) Uani 1 1 d . . . 
C15_1 C 0.6381(7) 0.8951(5) 0.7185(7) 0.059(3) Uani 1 1 d . . . 
C16_1 C 0.6819(7) 0.8640(6) 0.7705(8) 0.077(4) Uani 1 1 d D . . 
C17_1 C 0.6447(8) 0.8299(6) 0.8161(8) 0.083(4) Uani 1 1 d . . . 
H17_1 H 0.6734 0.8090 0.8518 0.100 Uiso 1 1 calc R . . 
O18_1 O 0.7629(5) 0.8677(5) 0.7754(6) 0.090(3) Uani 1 1 d D . . 
C19_1 C 0.8094(7) 0.8360(6) 0.8267(8) 0.073(4) Uani 1 1 d D . . 
H19A_1 H 0.7951 0.7835 0.8178 0.088 Uiso 1 1 calc R . . 
H19B_1 H 0.7996 0.8561 0.8732 0.088 Uiso 1 1 calc R . . 
C20_1 C 0.8950(8) 0.8514(7) 0.8241(9) 0.099(5) Uani 1 1 d D . . 
H20_1 H 0.9086 0.9046 0.8344 0.119 Uiso 1 1 calc R . . 
C21_1 C 0.9465(12) 0.8183(11) 0.8782(13) 0.149(8) Uani 1 1 d D . . 
H21A_1 H 0.9375 0.8384 0.9245 0.223 Uiso 1 1 calc R . . 
H21B_1 H 1.0019 0.8289 0.8760 0.223 Uiso 1 1 calc R . . 
H21C_1 H 0.9333 0.7661 0.8691 0.223 Uiso 1 1 calc R . . 
C22_1 C 0.9093(9) 0.8225(12) 0.7505(12) 0.151(8) Uani 1 1 d D . . 
H22A_1 H 0.9643 0.8350 0.7482 0.226 Uiso 1 1 calc R . . 
H22B_1 H 0.8749 0.8440 0.7165 0.226 Uiso 1 1 calc R . . 
H22C_1 H 0.8978 0.7701 0.7402 0.226 Uiso 1 1 calc R . . 
C23_1 C 0.5113(8) 0.9201(6) 0.6618(7) 0.071(4) Uani 1 1 d . . . 
C24_1 C 0.5416(7) 0.9596(5) 0.6203(8) 0.072(4) Uani 1 1 d . . . 
H24_1 H 0.5094 0.9813 0.5871 0.086 Uiso 1 1 calc R . . 
C25_1 C 0.6275(8) 0.9668(6) 0.6300(7) 0.074(4) Uani 1 1 d . . . 
H25_1 H 0.6513 0.9961 0.6034 0.089 Uiso 1 1 calc R . . 
C26_1 C 0.6775(8) 0.9330(5) 0.6763(8) 0.076(4) Uani 1 1 d . . . 
H26_1 H 0.7328 0.9354 0.6791 0.091 Uiso 1 1 calc R . . 
N27_1 N 0.4249(6) 0.9078(5) 0.6532(6) 0.080(3) Uani 1 1 d . . . 
H27_1 H 0.4102 0.8771 0.6783 0.096 Uiso 1 1 calc R . . 
C28_1 C 0.3658(6) 0.9317(5) 0.6172(7) 0.064(3) Uani 1 1 d . . . 
O29_1 O 0.3768(5) 0.9796(4) 0.5815(6) 0.098(3) Uani 1 1 d . . . 
C30_1 C 0.2879(7) 0.8969(6) 0.6166(7) 0.070(4) Uani 1 1 d . . . 
N31_1 N 0.2892(5) 0.8386(5) 0.6462(6) 0.065(3) Uani 1 1 d . . . 
C32_1 C 0.2187(6) 0.8050(6) 0.6517(7) 0.066(3) Uani 1 1 d . . . 
C33_1 C 0.1444(7) 0.8293(5) 0.6240(7) 0.068(3) Uani 1 1 d . . . 
C34_1 C 0.1473(6) 0.8904(6) 0.5935(8) 0.075(4) Uani 1 1 d D . . 
C35_1 C 0.2216(7) 0.9255(5) 0.5886(7) 0.072(4) Uani 1 1 d . . . 
H35_1 H 0.2246 0.9665 0.5671 0.086 Uiso 1 1 calc R . . 
O36_1 O 0.0773(5) 0.9114(4) 0.5654(6) 0.093(3) Uani 1 1 d D . . 
C37_1 C 0.0775(8) 0.9698(6) 0.5269(8) 0.084(4) Uani 1 1 d D . . 
H37A_1 H 0.1094 0.9605 0.4902 0.101 Uiso 1 1 calc R . . 
H37B_1 H 0.0986 1.0158 0.5580 0.101 Uiso 1 1 calc R . . 
C38_1 C -0.0098(8) 0.9715(8) 0.4949(10) 0.110(5) Uani 1 1 d D . . 
H38_1 H -0.0410 0.9704 0.5326 0.132 Uiso 1 1 calc R . . 
C39_1 C -0.0210(12) 1.0415(9) 0.4681(11) 0.133(6) Uiso 1 1 d D . . 
H39A_1 H -0.0769 1.0434 0.4495 0.199 Uiso 1 1 calc R . . 
H39B_1 H 0.0093 1.0440 0.4312 0.199 Uiso 1 1 calc R . . 
H39C_1 H -0.0027 1.0821 0.5061 0.199 Uiso 1 1 calc R . . 
C40_1 C -0.0402(11) 0.9026(9) 0.4365(10) 0.125(5) Uiso 1 1 d D . . 
H40A_1 H -0.0300 0.8591 0.4559 0.188 Uiso 1 1 calc R . . 
H40B_1 H -0.0125 0.9038 0.3977 0.188 Uiso 1 1 calc R . . 
H40C_1 H -0.0968 0.9026 0.4199 0.188 Uiso 1 1 calc R . . 
C41_1 C 0.2164(7) 0.7397(5) 0.6781(7) 0.071(4) Uani 1 1 d . . . 
C42_1 C 0.1470(7) 0.7105(6) 0.6882(6) 0.068(3) Uani 1 1 d . . . 
H42_1 H 0.1464 0.6686 0.7088 0.081 Uiso 1 1 calc R . . 
C43_1 C 0.0766(7) 0.7398(7) 0.6695(9) 0.093(5) Uani 1 1 d . . . 
H43_1 H 0.0294 0.7197 0.6799 0.112 Uiso 1 1 calc R . . 
C44_1 C 0.0748(7) 0.7976(6) 0.6362(8) 0.079(4) Uani 1 1 d . . . 
H44_1 H 0.0263 0.8161 0.6215 0.095 Uiso 1 1 calc R . . 
N45_1 N 0.2892(5) 0.7140(5) 0.6943(5) 0.067(3) Uani 1 1 d . . . 
H45_1 H 0.3273 0.7353 0.6788 0.081 Uiso 1 1 calc R . . 
C46_1 C 0.3112(7) 0.6615(6) 0.7301(7) 0.067(3) Uani 1 1 d . . . 
O47_1 O 0.2681(5) 0.6269(4) 0.7561(5) 0.087(3) Uani 1 1 d . . . 
C48_1 C 0.4006(8) 0.6481(6) 0.7291(7) 0.069(4) Uani 1 1 d . . . 
C49_1 N 0.4357(6) 0.6818(5) 0.6884(5) 0.064(3) Uani 1 1 d . . . 
C50_1 C 0.5136(7) 0.6709(5) 0.6928(7) 0.065(4) Uani 1 1 d . . . 
C51_1 C 0.5579(7) 0.6365(6) 0.7443(8) 0.069(4) Uani 1 1 d . . . 
C52_1 C 0.5114(9) 0.6050(6) 0.7846(9) 0.090(4) Uani 1 1 d D . . 
C53_1 C 0.4319(7) 0.6091(5) 0.7780(8) 0.072(4) Uani 1 1 d . . . 
H53_1 H 0.4010 0.5868 0.8051 0.087 Uiso 1 1 calc R . . 
O54_1 O 0.5526(6) 0.5695(5) 0.8329(6) 0.100(3) Uiso 1 1 d D . . 
C55_1 C 0.5116(10) 0.5399(9) 0.8820(9) 0.114(5) Uiso 1 1 d D . . 
H55A_1 H 0.4685 0.5035 0.8563 0.137 Uiso 1 1 calc R . . 
H55B_1 H 0.4884 0.5787 0.9092 0.137 Uiso 1 1 calc R . . 
C56_1 C 0.5696(11) 0.5053(9) 0.9308(10) 0.114(5) Uiso 1 1 d D . . 
H56_1 H 0.6142 0.5422 0.9539 0.136 Uiso 1 1 calc R . . 
C57_1 C 0.526(2) 0.4851(19) 0.9871(18) 0.226(13) Uiso 1 1 d D . . 
H57A_1 H 0.5119 0.5288 1.0143 0.339 Uiso 1 1 calc R . . 
H57B_1 H 0.5593 0.4594 1.0177 0.339 Uiso 1 1 calc R . . 
H57C_1 H 0.4774 0.4541 0.9648 0.339 Uiso 1 1 calc R . . 
C58_1 C 0.5995(16) 0.4497(13) 0.8894(14) 0.177(9) Uiso 1 1 d D . . 
H58A_1 H 0.6370 0.4261 0.9192 0.265 Uiso 1 1 calc R . . 
H58B_1 H 0.6262 0.4698 0.8563 0.265 Uiso 1 1 calc R . . 
H58C_1 H 0.5561 0.4144 0.8640 0.265 Uiso 1 1 calc R . . 
C59_1 C 0.5533(6) 0.6999(5) 0.6464(7) 0.063(3) Uani 1 1 d . . . 
C60_1 C 0.6345(8) 0.6968(6) 0.6537(9) 0.079(4) Uani 1 1 d . . . 
H60_1 H 0.6618 0.7165 0.6226 0.095 Uiso 1 1 calc R . . 
C61_1 C 0.6755(8) 0.6661(6) 0.7045(9) 0.079(4) Uani 1 1 d . . . 
H61_1 H 0.7311 0.6671 0.7099 0.094 Uiso 1 1 calc R . . 
C62_1 C 0.6370(8) 0.6335(6) 0.7481(9) 0.089(4) Uani 1 1 d . . . 
H62_1 H 0.6656 0.6090 0.7809 0.107 Uiso 1 1 calc R . . 
N63_1 N 0.5037(6) 0.7282(5) 0.5970(6) 0.076(3) Uani 1 1 d . . . 
H63_1 H 0.4532 0.7208 0.5972 0.091 Uiso 1 1 calc R . . 
C64_1 C 0.5228(8) 0.7669(6) 0.5468(8) 0.072(4) Uani 1 1 d . . . 
O65_1 O 0.5864(6) 0.7788(4) 0.5360(6) 0.093(3) Uani 1 1 d . . . 
C66_1 C 0.4463(8) 0.7877(6) 0.5043(7) 0.075(4) Uani 1 1 d . . . 
N67_1 N 0.3825(6) 0.7548(5) 0.5084(6) 0.067(3) Uani 1 1 d . . . 
C68_1 C 0.3149(7) 0.7773(5) 0.4725(7) 0.066(3) Uani 1 1 d . . . 
C69_1 C 0.3114(9) 0.8338(6) 0.4355(8) 0.087(5) Uani 1 1 d . . . 
C70_1 C 0.3861(10) 0.8665(6) 0.4335(8) 0.086(4) Uani 1 1 d D . . 
C71_1 C 0.4542(11) 0.8458(7) 0.4651(8) 0.096(5) Uani 1 1 d . . . 
H71_1 H 0.5040 0.8676 0.4620 0.115 Uiso 1 1 calc R . . 
O72_1 O 0.3861(6) 0.9246(5) 0.4037(6) 0.104(3) Uiso 1 1 d D . . 
C73_1 C 0.4553(11) 0.9721(10) 0.4100(10) 0.127(5) Uiso 1 1 d D . . 
H73A_1 H 0.4982 0.9562 0.4422 0.152 Uiso 1 1 calc R . . 
H73B_1 H 0.4453 1.0207 0.4316 0.152 Uiso 1 1 calc R . . 
C74_1 C 0.4838(14) 0.9780(12) 0.3440(13) 0.158(8) Uiso 1 1 d D . . 
H74_1 H 0.4413 0.9947 0.3111 0.190 Uiso 1 1 calc R . . 
C75_1 C 0.5553(13) 1.0322(11) 0.3601(12) 0.148(7) Uiso 1 1 d D . . 
H75A_1 H 0.5729 1.0379 0.3169 0.223 Uiso 1 1 calc R . . 
H75B_1 H 0.5975 1.0154 0.3913 0.223 Uiso 1 1 calc R . . 
H75C_1 H 0.5417 1.0785 0.3826 0.223 Uiso 1 1 calc R . . 
C76_1 C 0.498(2) 0.9060(16) 0.3155(18) 0.218(12) Uiso 1 1 d D . . 
H76A_1 H 0.5142 0.9058 0.2707 0.327 Uiso 1 1 calc R . . 
H76B_1 H 0.4496 0.8739 0.3090 0.327 Uiso 1 1 calc R . . 
H76C_1 H 0.5396 0.8895 0.3475 0.327 Uiso 1 1 calc R . . 
C77_1 C 0.2362(8) 0.7374(6) 0.4720(8) 0.085(4) Uani 1 1 d . . . 
C78_1 C 0.1721(7) 0.7607(7) 0.4461(8) 0.080(4) Uani 1 1 d . . . 
H78_1 H 0.1228 0.7385 0.4499 0.096 Uiso 1 1 calc R . . 
C79_1 C 0.1758(10) 0.8200(8) 0.4117(8) 0.097(5) Uani 1 1 d . . . 
H79_1 H 0.1272 0.8356 0.3923 0.116 Uiso 1 1 calc R . . 
C80_1 C 0.2402(10) 0.8555(7) 0.4041(9) 0.097(5) Uani 1 1 d . . . 
H80_1 H 0.2386 0.8938 0.3788 0.116 Uiso 1 1 calc R . . 
N81_1 N 0.2478(6) 0.6788(5) 0.5085(6) 0.077(3) Uani 1 1 d . . . 
H81_1 H 0.2970 0.6706 0.5217 0.092 Uiso 1 1 calc R . . 
C82_1 C 0.1946(8) 0.6355(7) 0.5249(8) 0.082(4) Uani 1 1 d . . . 
O83_1 O 0.1214(5) 0.6410(5) 0.5095(5) 0.088(3) Uani 1 1 d . . . 
C84_1 C 0.2240(6) 0.5763(6) 0.5556(6) 0.062(3) Uani 1 1 d . . . 
N85_1 N 0.3020(5) 0.5654(5) 0.5588(6) 0.068(3) Uani 1 1 d . . . 
C86_1 C 0.3330(7) 0.5173(6) 0.5967(7) 0.066(3) Uani 1 1 d . . . 
C87_1 C 0.2891(7) 0.4784(6) 0.6354(7) 0.076(4) Uani 1 1 d . . . 
C88_1 C 0.2063(8) 0.4909(6) 0.6301(9) 0.090(5) Uani 1 1 d D . . 
C89_1 C 0.1749(7) 0.5390(7) 0.5908(8) 0.079(4) Uani 1 1 d . . . 
H89_1 H 0.1210 0.5473 0.5874 0.095 Uiso 1 1 calc R . . 
O90_1 O 0.1699(6) 0.4525(5) 0.6716(6) 0.110(4) Uani 1 1 d D . . 
C91_1 C 0.0894(9) 0.4632(11) 0.6699(9) 0.136(7) Uani 1 1 d D . . 
H91A_1 H 0.0573 0.4416 0.6241 0.163 Uiso 1 1 calc R . . 
H91B_1 H 0.0824 0.5151 0.6793 0.163 Uiso 1 1 calc R . . 
C92_1 C 0.0650(11) 0.4246(9) 0.7293(11) 0.126(6) Uiso 1 1 d D . . 
H92_1 H 0.0959 0.4451 0.7766 0.152 Uiso 1 1 calc R . . 
C93_1 C -0.0228(16) 0.4257(16) 0.7243(17) 0.199(10) Uiso 1 1 d D . . 
H93A_1 H -0.0353 0.4754 0.7359 0.299 Uiso 1 1 calc R . . 
H93B_1 H -0.0403 0.3974 0.7569 0.299 Uiso 1 1 calc R . . 
H93C_1 H -0.0497 0.4050 0.6769 0.299 Uiso 1 1 calc R . . 
C94_1 C 0.0746(18) 0.3441(13) 0.7060(16) 0.194(10) Uiso 1 1 d D . . 
H94A_1 H 0.1306 0.3368 0.7123 0.291 Uiso 1 1 calc R . . 
H94B_1 H 0.0503 0.3291 0.6569 0.291 Uiso 1 1 calc R . . 
H94C_1 H 0.0489 0.3153 0.7340 0.291 Uiso 1 1 calc R . . 
C95_1 C 0.4110(7) 0.5041(5) 0.5970(7) 0.071(4) Uani 1 1 d . . . 
C96_1 C 0.4444(8) 0.4584(7) 0.6393(9) 0.095(5) Uani 1 1 d . . . 
H96_1 H 0.4976 0.4491 0.6401 0.114 Uiso 1 1 calc R . . 
C97_1 C 0.4023(12) 0.4269(7) 0.6797(10) 0.115(6) Uani 1 1 d . . . 
H97_1 H 0.4283 0.3998 0.7115 0.138 Uiso 1 1 calc R . . 
C98_1 C 0.3256(9) 0.4327(6) 0.6761(9) 0.090(5) Uani 1 1 d . . . 
H98_1 H 0.2962 0.4059 0.7012 0.108 Uiso 1 1 calc R . . 
N99_1 N 0.4504(5) 0.5378(4) 0.5541(6) 0.070(3) Uani 1 1 d . . . 
H99_1 H 0.4234 0.5663 0.5303 0.084 Uiso 1 1 calc R . . 
C100_1 C 0.5269(7) 0.5320(7) 0.5441(8) 0.079(4) Uani 1 1 d . . . 
O101_1 O 0.5688(6) 0.4909(5) 0.5722(6) 0.101(3) Uani 1 1 d . . . 
C102_1 C 0.5540(8) 0.5722(6) 0.4951(8) 0.069(4) Uani 1 1 d . . . 
N103_1 N 0.5068(6) 0.5998(5) 0.4514(6) 0.066(3) Uani 1 1 d . . . 
C104_1 C 0.5394(8) 0.6354(6) 0.4073(9) 0.077(4) Uani 1 1 d . . . 
C105_1 C 0.6219(9) 0.6440(7) 0.4075(9) 0.085(4) Uani 1 1 d . . . 
C106_1 C 0.6702(8) 0.6092(7) 0.4542(9) 0.081(4) Uani 1 1 d D . . 
C107_1 C 0.6362(7) 0.5734(7) 0.4964(8) 0.076(4) Uani 1 1 d . . . 
H107_1 H 0.6676 0.5487 0.5274 0.091 Uiso 1 1 calc R . . 
O108_1 O 0.7487(6) 0.6176(7) 0.4506(7) 0.124(4) Uani 1 1 d D . . 
C109_1 C 0.7994(11) 0.5788(9) 0.4991(11) 0.121(5) Uiso 1 1 d D . . 
H10A_1 H 0.7814 0.5269 0.4899 0.145 Uiso 1 1 calc R . . 
H10B_1 H 0.7979 0.5987 0.5481 0.145 Uiso 1 1 calc R . . 
C110_1 C 0.8841(12) 0.5910(10) 0.4842(12) 0.140(6) Uiso 1 1 d D . . 
H110_1 H 0.8865 0.5758 0.4341 0.168 Uiso 1 1 calc R . . 
C111_1 C 0.9076(18) 0.6702(13) 0.5098(15) 0.187(9) Uiso 1 1 d D . . 
H11A_1 H 0.9585 0.6831 0.4979 0.280 Uiso 1 1 calc R . . 
H11B_1 H 0.9118 0.6810 0.5603 0.280 Uiso 1 1 calc R . . 
H11C_1 H 0.8677 0.6979 0.4878 0.280 Uiso 1 1 calc R . . 
C112_1 C 0.9401(17) 0.5528(14) 0.5322(15) 0.189(10) Uiso 1 1 d D . . 
H11D_1 H 0.9924 0.5555 0.5199 0.283 Uiso 1 1 calc R . . 
H11E_1 H 0.9199 0.5023 0.5267 0.283 Uiso 1 1 calc R . . 
H11F_1 H 0.9438 0.5763 0.5805 0.283 Uiso 1 1 calc R . . 
C113_1 C 0.4909(7) 0.6656(6) 0.3596(8) 0.073(4) Uani 1 1 d . . . 
C114_1 C 0.5183(11) 0.7084(8) 0.3152(9) 0.104(5) Uani 1 1 d . . . 
H114_1 H 0.4836 0.7298 0.2837 0.124 Uiso 1 1 calc R . . 
C115_1 C 0.6012(12) 0.7173(9) 0.3208(12) 0.121(7) Uani 1 1 d . . . 
H115_1 H 0.6229 0.7478 0.2939 0.146 Uiso 1 1 calc R . . 
C116_1 C 0.6509(9) 0.6835(10) 0.3637(10) 0.103(5) Uani 1 1 d . . . 
H116_1 H 0.7057 0.6872 0.3632 0.124 Uiso 1 1 calc R . . 
N117_1 N 0.4057(7) 0.6511(5) 0.3539(6) 0.080(3) Uani 1 1 d . . . 
H117_1 H 0.3913 0.6222 0.3808 0.096 Uiso 1 1 calc R . . 
C118_1 C 0.3429(9) 0.6770(7) 0.3113(9) 0.081(4) Uani 1 1 d . . . 
O119_1 O 0.3522(6) 0.7231(5) 0.2787(6) 0.098(3) Uani 1 1 d . . . 
C120_1 C 0.2686(8) 0.6434(6) 0.3204(7) 0.075(4) Uani 1 1 d . . . 
N121_1 N 0.2658(6) 0.5860(5) 0.3487(6) 0.081(3) Uani 1 1 d . . . 
C122_1 C 0.1933(8) 0.5536(6) 0.3530(9) 0.086(4) Uani 1 1 d . . . 
C123_1 C 0.1224(7) 0.5858(7) 0.3275(8) 0.078(4) Uani 1 1 d . . . 
C124_1 C 0.1305(8) 0.6412(7) 0.2917(8) 0.085(4) Uani 1 1 d D . . 
C125_1 C 0.2004(9) 0.6698(6) 0.2863(7) 0.077(4) Uani 1 1 d . . . 
H125_1 H 0.2048 0.7071 0.2602 0.093 Uiso 1 1 calc R . . 
O126_1 O 0.0583(6) 0.6650(5) 0.2668(6) 0.105(3) Uiso 1 1 d D . . 
C127_1 C 0.0616(9) 0.7229(8) 0.2308(9) 0.104(4) Uiso 1 1 d D . . 
H12A_1 H 0.0888 0.7099 0.1913 0.125 Uiso 1 1 calc R . . 
H12B_1 H 0.0921 0.7652 0.2622 0.125 Uiso 1 1 calc R . . 
C128_1 C -0.0225(11) 0.7421(9) 0.2033(10) 0.122(5) Uiso 1 1 d D . . 
H128_1 H -0.0496 0.6993 0.1689 0.146 Uiso 1 1 calc R . . 
C129_1 C -0.0659(17) 0.7522(15) 0.2569(15) 0.189(10) Uiso 1 1 d D . . 
H12C_1 H -0.1206 0.7577 0.2375 0.284 Uiso 1 1 calc R . . 
H12D_1 H -0.0433 0.7955 0.2905 0.284 Uiso 1 1 calc R . . 
H12E_1 H -0.0639 0.7105 0.2803 0.284 Uiso 1 1 calc R . . 
C130_1 C -0.0178(13) 0.8035(10) 0.1637(12) 0.145(7) Uiso 1 1 d D . . 
H13A_1 H 0.0112 0.7904 0.1262 0.218 Uiso 1 1 calc R . . 
H13B_1 H 0.0095 0.8465 0.1953 0.218 Uiso 1 1 calc R . . 
H13C_1 H -0.0710 0.8134 0.1441 0.218 Uiso 1 1 calc R . . 
C131_1 C 0.1918(8) 0.4945(7) 0.3870(8) 0.079(4) Uani 1 1 d . . . 
C132_1 C 0.1186(14) 0.4692(8) 0.3999(8) 0.110(6) Uani 1 1 d . . . 
H132_1 H 0.1162 0.4308 0.4250 0.132 Uiso 1 1 calc R . . 
C133_1 C 0.0493(8) 0.4992(8) 0.3766(9) 0.090(5) Uani 1 1 d . . . 
H133_1 H 0.0002 0.4807 0.3844 0.108 Uiso 1 1 calc R . . 
C134_1 C 0.0541(9) 0.5562(7) 0.3421(8) 0.089(4) Uani 1 1 d . . . 
H134_1 H 0.0068 0.5765 0.3272 0.106 Uiso 1 1 calc R . . 
N135_1 N 0.2661(7) 0.4641(5) 0.4030(6) 0.085(3) Uani 1 1 d . . . 
H135_1 H 0.3064 0.4847 0.3898 0.101 Uiso 1 1 calc R . . 
C136_1 C 0.2806(11) 0.4093(8) 0.4349(9) 0.095(5) Uani 1 1 d . . . 
O137_1 O 0.2320(9) 0.3776(6) 0.4661(8) 0.136(5) Uani 1 1 d . . . 
C138_1 C 0.3613(15) 0.3890(7) 0.4410(10) 0.113(7) Uani 1 1 d . . . 
N139_1 N 0.4012(9) 0.4115(5) 0.3960(9) 0.109(5) Uani 1 1 d . . . 
C142_1 C 0.4658(18) 0.3234(10) 0.4854(15) 0.165(11) Uani 1 1 d D . . 
C143_1 C 0.3949(17) 0.3437(9) 0.4792(11) 0.134(8) Uani 1 1 d . . . 
H143_1 H 0.3622 0.3231 0.5059 0.161 Uiso 1 1 calc R . . 
O144_1 O 0.5011(10) 0.2808(9) 0.5280(10) 0.179(6) Uiso 1 1 d D . . 
C145_1 C 0.4564(19) 0.2481(17) 0.5735(17) 0.202(11) Uiso 1 1 d D . . 
H14A_1 H 0.4067 0.2248 0.5435 0.242 Uiso 1 1 calc R . . 
H14B_1 H 0.4419 0.2885 0.6057 0.242 Uiso 1 1 calc R . . 
C146_1 C 0.4873(18) 0.1932(15) 0.6185(16) 0.193(10) Uiso 1 1 d D . . 
H146_1 H 0.4492 0.1708 0.6430 0.231 Uiso 1 1 calc R . . 
C147_1 C 0.5277(17) 0.1422(14) 0.5713(15) 0.180(9) Uiso 1 1 d D . . 
H14C_1 H 0.4884 0.1059 0.5412 0.270 Uiso 1 1 calc R . . 
H14D_1 H 0.5664 0.1185 0.5997 0.270 Uiso 1 1 calc R . . 
H14E_1 H 0.5543 0.1695 0.5427 0.270 Uiso 1 1 calc R . . 
C148_1 C 0.549(2) 0.245(2) 0.661(2) 0.242(14) Uiso 1 1 d D . . 
H14F_1 H 0.5841 0.2203 0.6913 0.364 Uiso 1 1 calc R . . 
H14G_1 H 0.5253 0.2819 0.6887 0.364 Uiso 1 1 calc R . . 
H14H_1 H 0.5783 0.2668 0.6306 0.364 Uiso 1 1 calc R . . 
C140_1 C 0.5066(11) 0.3470(6) 0.4403(7) 0.136(8) Uani 1 1 d G . . 
C141_1 C 0.4753(7) 0.3892(6) 0.3932(8) 0.116(6) Uani 1 1 d G . . 
C149_1 C 0.5172(8) 0.4062(6) 0.3435(8) 0.129(8) Uani 1 1 d G . . 
C150_1 C 0.5903(8) 0.3810(8) 0.3409(10) 0.196(13) Uani 1 1 d G . . 
H150_1 H 0.6189 0.3926 0.3070 0.235 Uiso 1 1 calc R . . 
C151_1 C 0.6216(8) 0.3388(9) 0.3880(12) 0.23(2) Uani 1 1 d G . . 
H151_1 H 0.6715 0.3216 0.3863 0.274 Uiso 1 1 calc R . . 
C152_1 C 0.5797(11) 0.3218(8) 0.4377(9) 0.34(4) Uani 1 1 d G . . 
H152_1 H 0.6011 0.2930 0.4699 0.402 Uiso 1 1 calc R . . 
N153_1 N 0.4881(10) 0.4455(8) 0.2957(11) 0.113(5) Uani 1 1 d . . . 
O154_1 O 0.4854(18) 0.4988(9) 0.2955(9) 0.269(16) Uani 1 1 d . . . 
O155_1 O 0.450(2) 0.4258(17) 0.233(2) 0.313(18) Uani 1 1 d . . . 
C1_2 C 1.0561(7) 0.0067(7) 0.7646(9) 0.091(4) Uani 1 1 d . . . 
H1A_2 H 1.0669 0.0307 0.8139 0.109 Uiso 1 1 calc R . . 
H1B_2 H 1.0636 -0.0448 0.7627 0.109 Uiso 1 1 calc R . . 
C2_2 C 0.9698(9) 0.0160(7) 0.7294(9) 0.092(4) Uani 1 1 d . . . 
H2A_2 H 0.9593 -0.0114 0.6814 0.110 Uiso 1 1 calc R . . 
H2B_2 H 0.9328 -0.0052 0.7549 0.110 Uiso 1 1 calc R . . 
C3_2 C 0.9538(7) 0.0911(6) 0.7271(7) 0.075(4) Uani 1 1 d . . . 
H3_2 H 0.9674 0.1173 0.7761 0.090 Uiso 1 1 calc R . . 
C4_2 C 1.0107(9) 0.1246(8) 0.6882(10) 0.104(5) Uani 1 1 d . . . 
H4A_2 H 1.0022 0.1759 0.6896 0.125 Uiso 1 1 calc R . . 
H4B_2 H 0.9991 0.1004 0.6390 0.125 Uiso 1 1 calc R . . 
C5_2 C 1.1002(8) 0.1185(9) 0.7198(13) 0.135(7) Uani 1 1 d . . . 
H5A_2 H 1.1344 0.1354 0.6896 0.162 Uiso 1 1 calc R . . 
H5B_2 H 1.1150 0.1489 0.7664 0.162 Uiso 1 1 calc R . . 
C6_2 C 1.1109(11) 0.0409(9) 0.7249(12) 0.134(7) Uani 1 1 d . . . 
H6A_2 H 1.1030 0.0125 0.6774 0.160 Uiso 1 1 calc R . . 
H6B_2 H 1.1658 0.0379 0.7477 0.160 Uiso 1 1 calc R . . 
C7_2 C 0.8711(7) 0.1017(5) 0.7020(7) 0.068(3) Uani 1 1 d . . . 
H7_2 H 0.8700 0.1539 0.6995 0.081 Uiso 1 1 calc R . . 
C8_2 C 0.8365(9) 0.0617(8) 0.6305(9) 0.106(5) Uani 1 1 d . . . 
H8A_2 H 0.7814 0.0711 0.6183 0.159 Uiso 1 1 calc R . . 
H8B_2 H 0.8396 0.0100 0.6293 0.159 Uiso 1 1 calc R . . 
H8C_2 H 0.8659 0.0777 0.5971 0.159 Uiso 1 1 calc R . . 
N9_2 N 0.8219(5) 0.0878(5) 0.7519(6) 0.070(3) Uani 1 1 d . . . 
H9_2 H 0.8433 0.0659 0.7853 0.084 Uiso 1 1 calc R . . 
C10_2 C 0.7477(6) 0.1046(6) 0.7529(8) 0.076(4) Uani 1 1 d . . . 
O11_2 O 0.7151(5) 0.1432(5) 0.7090(6) 0.091(3) Uani 1 1 d . . . 
C12_2 C 0.7042(7) 0.0770(6) 0.7988(8) 0.062(4) Uani 1 1 d . . . 
N13_2 N 0.7414(5) 0.0491(5) 0.8489(6) 0.071(3) Uani 1 1 d . . . 
C14_2 C 0.6998(8) 0.0171(6) 0.8904(8) 0.074(4) Uani 1 1 d . . . 
C15_2 C 0.6211(7) 0.0133(6) 0.8843(8) 0.072(4) Uani 1 1 d . . . 
C16_2 C 0.5785(7) 0.0479(6) 0.8285(8) 0.070(4) Uani 1 1 d D . . 
C17_2 C 0.6243(7) 0.0806(5) 0.7913(7) 0.063(3) Uani 1 1 d . . . 
H17_2 H 0.5998 0.1074 0.7585 0.076 Uiso 1 1 calc R . . 
O18_2 O 0.5009(5) 0.0467(4) 0.8260(5) 0.082(3) Uani 1 1 d D . . 
C19_2 C 0.4575(7) 0.0838(7) 0.7744(8) 0.083(4) Uani 1 1 d D . . 
H19A_2 H 0.4624 0.0605 0.7272 0.099 Uiso 1 1 calc R . . 
H19B_2 H 0.4801 0.1344 0.7819 0.099 Uiso 1 1 calc R . . 
C20_2 C 0.3717(8) 0.0813(9) 0.7802(8) 0.102(5) Uani 1 1 d D . . 
H20_2 H 0.3508 0.0297 0.7729 0.122 Uiso 1 1 calc R . . 
C21_2 C 0.3637(12) 0.1166(13) 0.8539(11) 0.159(8) Uani 1 1 d D . . 
H21A_2 H 0.3081 0.1130 0.8579 0.238 Uiso 1 1 calc R . . 
H21B_2 H 0.3842 0.1673 0.8627 0.238 Uiso 1 1 calc R . . 
H21C_2 H 0.3936 0.0918 0.8880 0.238 Uiso 1 1 calc R . . 
C22_2 C 0.3276(10) 0.1139(11) 0.7230(13) 0.144(8) Uani 1 1 d D . . 
H22A_2 H 0.2722 0.1142 0.7274 0.216 Uiso 1 1 calc R . . 
H22B_2 H 0.3314 0.0856 0.6780 0.216 Uiso 1 1 calc R . . 
H22C_2 H 0.3504 0.1633 0.7262 0.216 Uiso 1 1 calc R . . 
C23_2 C 0.7457(8) -0.0139(7) 0.9467(8) 0.078(4) Uani 1 1 d . . . 
C24_2 C 0.7071(8) -0.0498(6) 0.9874(7) 0.075(4) Uani 1 1 d . . . 
H24_2 H 0.7338 -0.0703 1.0243 0.090 Uiso 1 1 calc R . . 
C25_2 C 0.6190(10) -0.0539(7) 0.9686(11) 0.102(6) Uani 1 1 d . . . 
H25_2 H 0.5900 -0.0826 0.9924 0.123 Uiso 1 1 calc R . . 
C26_2 C 0.5788(8) -0.0222(7) 0.9232(9) 0.086(4) Uani 1 1 d . . . 
H26_2 H 0.5231 -0.0234 0.9169 0.103 Uiso 1 1 calc R . . 
N27_2 N 0.8271(5) -0.0012(5) 0.9564(6) 0.073(3) Uani 1 1 d . . . 
H27_2 H 0.8450 0.0277 0.9311 0.087 Uiso 1 1 calc R . . 
C28_2 C 0.8813(8) -0.0272(6) 0.9990(7) 0.072(4) Uani 1 1 d . . . 
O29_2 O 0.8692(6) -0.0746(5) 1.0319(6) 0.097(3) Uani 1 1 d . . . 
C30_2 C 0.9658(7) 0.0024(7) 1.0003(8) 0.079(4) Uani 1 1 d . . . 
N31_2 N 0.9703(6) 0.0586(4) 0.9670(6) 0.072(3) Uani 1 1 d . . . 
C32_2 C 1.0417(7) 0.0862(6) 0.9678(7) 0.075(4) Uani 1 1 d . . . 
C33_2 C 1.1143(7) 0.0576(6) 1.0001(7) 0.073(4) Uani 1 1 d . . . 
C34_2 C 1.1020(7) 0.0001(6) 1.0330(8) 0.080(4) Uani 1 1 d D . . 
C35_2 C 1.0277(8) -0.0281(6) 1.0335(7) 0.076(4) Uani 1 1 d . . . 
H35_2 H 1.0192 -0.0676 1.0560 0.091 Uiso 1 1 calc R . . 
O36_2 O 1.1700(6) -0.0213(5) 1.0679(6) 0.102(3) Uiso 1 1 d D . . 
C37_2 C 1.1591(10) -0.0800(9) 1.1089(10) 0.116(5) Uiso 1 1 d D . . 
H37A_2 H 1.1257 -0.0654 1.1434 0.139 Uiso 1 1 calc R . . 
H37B_2 H 1.1333 -0.1244 1.0776 0.139 Uiso 1 1 calc R . . 
C38_2 C 1.2389(12) -0.0930(10) 1.1450(11) 0.133(6) Uiso 1 1 d D . . 
H38_2 H 1.2689 -0.1064 1.1070 0.160 Uiso 1 1 calc R . . 
C39_2 C 1.2416(16) -0.1537(13) 1.1823(14) 0.170(8) Uiso 1 1 d D . . 
H39A_2 H 1.2167 -0.1974 1.1504 0.255 Uiso 1 1 calc R . . 
H39B_2 H 1.2133 -0.1441 1.2209 0.255 Uiso 1 1 calc R . . 
H39C_2 H 1.2964 -0.1601 1.2004 0.255 Uiso 1 1 calc R . . 
C40_2 C 1.2839(16) -0.0251(12) 1.1890(14) 0.171(8) Uiso 1 1 d D . . 
H40A_2 H 1.2802 0.0140 1.1623 0.257 Uiso 1 1 calc R . . 
H40B_2 H 1.3393 -0.0334 1.2026 0.257 Uiso 1 1 calc R . . 
H40C_2 H 1.2615 -0.0121 1.2308 0.257 Uiso 1 1 calc R . . 
C41_2 C 1.0522(6) 0.1476(6) 0.9374(7) 0.063(3) Uani 1 1 d . . . 
C42_2 C 1.1246(7) 0.1745(6) 0.9289(9) 0.087(4) Uani 1 1 d . . . 
H42_2 H 1.1289 0.2126 0.9037 0.104 Uiso 1 1 calc R . . 
C43_2 C 1.1908(8) 0.1456(8) 0.9573(8) 0.086(4) Uani 1 1 d . . . 
H43_2 H 1.2408 0.1649 0.9520 0.103 Uiso 1 1 calc R . . 
C44_2 C 1.1867(8) 0.0886(7) 0.9936(9) 0.089(4) Uani 1 1 d . . . 
H44_2 H 1.2337 0.0710 1.0140 0.107 Uiso 1 1 calc R . . 
N45_2 N 0.9822(5) 0.1750(4) 0.9136(5) 0.064(3) Uani 1 1 d . . . 
H45_2 H 0.9409 0.1533 0.9244 0.077 Uiso 1 1 calc R . . 
C46_2 C 0.9638(7) 0.2292(6) 0.8763(7) 0.068(4) Uani 1 1 d . . . 
O47_2 O 1.0120(5) 0.2574(4) 0.8476(5) 0.088(3) Uani 1 1 d . . . 
C48_2 C 0.8824(7) 0.2457(5) 0.8714(6) 0.060(3) Uani 1 1 d . . . 
N49_2 N 0.8421(6) 0.2247(4) 0.9143(6) 0.076(3) Uani 1 1 d . . . 
C50_2 C 0.7645(8) 0.2346(5) 0.9082(7) 0.065(3) Uani 1 1 d . . . 
C51_2 C 0.7251(8) 0.2688(6) 0.8591(8) 0.079(4) Uani 1 1 d . . . 
C52_2 C 0.7704(8) 0.2945(6) 0.8106(8) 0.074(4) Uani 1 1 d D . . 
C53_2 C 0.8515(9) 0.2853(6) 0.8193(9) 0.092(5) Uani 1 1 d . . . 
H53_2 H 0.8841 0.3046 0.7917 0.110 Uiso 1 1 calc R . . 
O54_2 O 0.7284(6) 0.3286(5) 0.7603(7) 0.104(3) Uani 1 1 d D . . 
C55_2 C 0.7726(11) 0.3532(9) 0.7148(9) 0.108(5) Uani 1 1 d D . . 
H55A_2 H 0.7899 0.3122 0.6854 0.130 Uiso 1 1 calc R . . 
H55B_2 H 0.8198 0.3844 0.7413 0.130 Uiso 1 1 calc R . . 
C56_2 C 0.7191(10) 0.3961(8) 0.6695(9) 0.104(4) Uiso 1 1 d D . . 
H56_2 H 0.6677 0.3668 0.6495 0.125 Uiso 1 1 calc R . . 
C57_2 C 0.7054(13) 0.4623(10) 0.7153(11) 0.138(6) Uiso 1 1 d D . . 
H57A_2 H 0.6796 0.4492 0.7522 0.207 Uiso 1 1 calc R . . 
H57B_2 H 0.6718 0.4911 0.6880 0.207 Uiso 1 1 calc R . . 
H57C_2 H 0.7559 0.4903 0.7361 0.207 Uiso 1 1 calc R . . 
C58_2 C 0.7550(16) 0.4154(14) 0.6140(14) 0.178(9) Uiso 1 1 d D . . 
H58A_2 H 0.7605 0.3718 0.5818 0.267 Uiso 1 1 calc R . . 
H58B_2 H 0.8070 0.4411 0.6334 0.267 Uiso 1 1 calc R . . 
H58C_2 H 0.7218 0.4464 0.5891 0.267 Uiso 1 1 calc R . . 
C59_2 C 0.7230(9) 0.2069(6) 0.9582(9) 0.087(5) Uani 1 1 d . . . 
C60_2 C 0.6436(8) 0.2129(7) 0.9510(9) 0.086(5) Uani 1 1 d . . . 
H60_2 H 0.6147 0.1942 0.9817 0.103 Uiso 1 1 calc R . . 
C61_2 C 0.6043(9) 0.2472(7) 0.8975(11) 0.097(5) Uani 1 1 d . . . 
H61_2 H 0.5493 0.2502 0.8935 0.116 Uiso 1 1 calc R . . 
C62_2 C 0.6413(8) 0.2755(7) 0.8521(8) 0.089(4) Uani 1 1 d . . . 
H62_2 H 0.6139 0.2986 0.8175 0.107 Uiso 1 1 calc R . . 
N63_2 N 0.7671(7) 0.1769(5) 1.0088(7) 0.072(3) Uani 1 1 d . . . 
H63_2 H 0.8180 0.1798 1.0093 0.086 Uiso 1 1 calc R . . 
C64_2 C 0.7455(11) 0.1466(8) 1.0533(10) 0.099(6) Uani 1 1 d . . . 
O65_2 O 0.6777(8) 0.1298(6) 1.0611(6) 0.115(4) Uani 1 1 d . . . 
C66_2 C 0.8165(13) 0.1198(6) 1.1024(9) 0.093(5) Uani 1 1 d . . . 
N67_2 N 0.8843(8) 0.1497(5) 1.0999(7) 0.088(4) Uani 1 1 d . . . 
C68_2 C 0.9534(13) 0.1285(7) 1.1447(8) 0.097(5) Uani 1 1 d . . . 
C69_2 C 0.9406(17) 0.0725(10) 1.1772(11) 0.144(10) Uani 1 1 d . . . 
C70_2 C 0.868(2) 0.0430(10) 1.1767(12) 0.157(10) Uani 1 1 d D . . 
C71_2 C 0.7946(14) 0.0669(9) 1.1358(12) 0.125(7) Uani 1 1 d . . . 
H71_2 H 0.7421 0.0479 1.1338 0.150 Uiso 1 1 calc R . . 
O72_2 O 0.8618(11) -0.0103(9) 1.2149(10) 0.179(6) Uiso 1 1 d D . . 
C73_2 C 0.7863(17) -0.0502(15) 1.2048(15) 0.198(11) Uiso 1 1 d D . . 
H73A_2 H 0.7846 -0.0974 1.1745 0.237 Uiso 1 1 calc R . . 
H73B_2 H 0.7438 -0.0232 1.1845 0.237 Uiso 1 1 calc R . . 
C74_2 C 0.780(2) -0.0590(18) 1.2829(17) 0.237(13) Uiso 1 1 d D . . 
H74_2 H 0.8320 -0.0684 1.3082 0.284 Uiso 1 1 calc R . . 
C75_2 C 0.722(2) -0.1219(17) 1.278(2) 0.258(15) Uiso 1 1 d D . . 
H75A_2 H 0.7215 -0.1328 1.3246 0.386 Uiso 1 1 calc R . . 
H75B_2 H 0.7362 -0.1636 1.2485 0.386 Uiso 1 1 calc R . . 
H75C_2 H 0.6691 -0.1108 1.2580 0.386 Uiso 1 1 calc R . . 
C76_2 C 0.763(2) 0.0137(17) 1.3097(19) 0.264(16) Uiso 1 1 d D . . 
H76A_2 H 0.7563 0.0169 1.3581 0.397 Uiso 1 1 calc R . . 
H76B_2 H 0.7140 0.0248 1.2818 0.397 Uiso 1 1 calc R . . 
H76C_2 H 0.8062 0.0482 1.3073 0.397 Uiso 1 1 calc R . . 
C77_2 C 1.0244(9) 0.1624(9) 1.1389(9) 0.091(5) Uani 1 1 d . . . 
C78_2 C 1.0880(12) 0.1323(9) 1.1722(10) 0.118(6) Uani 1 1 d . . . 
H78_2 H 1.1394 0.1512 1.1699 0.141 Uiso 1 1 calc R . . 
C79_2 C 1.081(2) 0.0761(12) 1.2088(11) 0.135(8) Uani 1 1 d . . . 
H79_2 H 1.1276 0.0601 1.2315 0.162 Uiso 1 1 calc R . . 
C80_2 C 1.0134(19) 0.0440(13) 1.2136(13) 0.141(9) Uani 1 1 d . . . 
H80_2 H 1.0102 0.0054 1.2383 0.170 Uiso 1 1 calc R . . 
N81_2 N 1.0268(7) 0.2153(6) 1.1045(6) 0.080(3) Uani 1 1 d . . . 
H81_2 H 0.9805 0.2284 1.0883 0.096 Uiso 1 1 calc R . . 
C82_2 C 1.0886(7) 0.2539(8) 1.0892(7) 0.082(4) Uani 1 1 d . . . 
O83_2 O 1.1529(6) 0.2391(6) 1.1081(6) 0.117(4) Uani 1 1 d . . . 
C84_2 C 1.0638(9) 0.3105(7) 1.0471(8) 0.087(5) Uani 1 1 d . . . 
N85_2 N 0.9894(5) 0.3280(6) 1.0446(6) 0.080(3) Uani 1 1 d . . . 
C86_2 C 0.9668(8) 0.3772(7) 1.0052(8) 0.080(4) Uani 1 1 d . . . 
C87_2 C 1.0168(8) 0.4086(7) 0.9659(9) 0.086(4) Uani 1 1 d . . . 
C88_2 C 1.0945(10) 0.3873(8) 0.9718(11) 0.111(6) Uani 1 1 d D . . 
C89_2 C 1.1181(9) 0.3403(9) 1.0151(9) 0.094(5) Uani 1 1 d . . . 
H89_2 H 1.1710 0.3287 1.0227 0.113 Uiso 1 1 calc R . . 
O90_2 O 1.1398(6) 0.4154(6) 0.9327(6) 0.120(4) Uani 1 1 d D . . 
C91_2 C 1.2192(9) 0.3874(9) 0.9331(10) 0.127(7) Uani 1 1 d D . . 
H91A_2 H 1.2146 0.3343 0.9275 0.152 Uiso 1 1 calc R . . 
H91B_2 H 1.2559 0.4077 0.9771 0.152 Uiso 1 1 calc R . . 
C92_2 C 1.2479(12) 0.4120(9) 0.8711(11) 0.129(6) Uiso 1 1 d D . . 
H92_2 H 1.2077 0.3947 0.8280 0.154 Uiso 1 1 calc R . . 
C93_2 C 1.2658(18) 0.4911(13) 0.8798(17) 0.193(10) Uiso 1 1 d D . . 
H93A_2 H 1.2833 0.5029 0.8384 0.290 Uiso 1 1 calc R . . 
H93B_2 H 1.3075 0.5077 0.9206 0.290 Uiso 1 1 calc R . . 
H93C_2 H 1.2184 0.5148 0.8862 0.290 Uiso 1 1 calc R . . 
C94_2 C 1.3242(16) 0.3711(15) 0.8669(17) 0.192(10) Uiso 1 1 d D . . 
H94A_2 H 1.3485 0.3841 0.8292 0.288 Uiso 1 1 calc R . . 
H94B_2 H 1.3097 0.3191 0.8580 0.288 Uiso 1 1 calc R . . 
H94C_2 H 1.3617 0.3847 0.9110 0.288 Uiso 1 1 calc R . . 
C95_2 C 0.8904(9) 0.4021(8) 1.0023(10) 0.102(6) Uani 1 1 d . . . 
C96_2 C 0.8643(10) 0.4437(7) 0.9557(11) 0.104(6) Uani 1 1 d . . . 
H96_2 H 0.8120 0.4567 0.9526 0.125 Uiso 1 1 calc R . . 
C97_2 C 0.9095(9) 0.4682(7) 0.9126(9) 0.089(4) Uani 1 1 d . . . 
H97_2 H 0.8882 0.4945 0.8780 0.107 Uiso 1 1 calc R . . 
C98_2 C 0.9900(11) 0.4526(8) 0.9216(10) 0.111(6) Uani 1 1 d . . . 
H98_2 H 1.0246 0.4733 0.8965 0.134 Uiso 1 1 calc R . . 
N99_2 N 0.8493(7) 0.3701(5) 1.0490(6) 0.088(3) Uani 1 1 d . . . 
H99_2 H 0.8737 0.3421 1.0752 0.105 Uiso 1 1 calc R . . 
C100_2 C 0.7702(9) 0.3833(8) 1.0532(10) 0.094(5) Uani 1 1 d . . . 
O101_2 O 0.7295(6) 0.4196(5) 1.0204(6) 0.096(3) Uani 1 1 d . . . 
C102_2 C 0.7440(9) 0.3468(7) 1.1085(10) 0.090(5) Uani 1 1 d . . . 
N103_2 N 0.7974(7) 0.3159(7) 1.1543(8) 0.092(4) Uani 1 1 d . . . 
C104_2 C 0.7660(9) 0.2811(8) 1.1952(10) 0.082(4) Uani 1 1 d . . . 
C105_2 C 0.6875(12) 0.2646(10) 1.1999(10) 0.103(5) Uani 1 1 d . . . 
C106_2 C 0.6349(10) 0.2948(14) 1.1496(10) 0.131(8) Uani 1 1 d D . . 
C107_2 C 0.6580(9) 0.3348(9) 1.1041(9) 0.101(5) Uani 1 1 d . . . 
H107_2 H 0.6214 0.3536 1.0719 0.121 Uiso 1 1 calc R . . 
O108_2 O 0.5551(7) 0.2779(8) 1.1463(7) 0.132(4) Uani 1 1 d D . . 
C109_2 C 0.5003(9) 0.3095(17) 1.1025(13) 0.182(12) Uani 1 1 d D . . 
H10A_2 H 0.5107 0.2993 1.0547 0.219 Uiso 1 1 calc R . . 
H10B_2 H 0.5072 0.3622 1.1180 0.219 Uiso 1 1 calc R . . 
C110_2 C 0.4175(14) 0.2827(13) 1.1020(15) 0.168(8) Uiso 1 1 d D . . 
H110_2 H 0.4085 0.2947 1.1507 0.202 Uiso 1 1 calc R . . 
C111_2 C 0.359(2) 0.3193(18) 1.0574(19) 0.216(12) Uiso 1 1 d D . . 
H11A_2 H 0.3682 0.3715 1.0728 0.324 Uiso 1 1 calc R . . 
H11B_2 H 0.3053 0.3031 1.0616 0.324 Uiso 1 1 calc R . . 
H11C_2 H 0.3645 0.3072 1.0088 0.324 Uiso 1 1 calc R . . 
C112_2 C 0.410(3) 0.2044(19) 1.083(2) 0.275(18) Uiso 1 1 d D . . 
H11D_2 H 0.3556 0.1857 1.0808 0.412 Uiso 1 1 calc R . . 
H11E_2 H 0.4447 0.1846 1.1187 0.412 Uiso 1 1 calc R . . 
H11F_2 H 0.4253 0.1904 1.0382 0.412 Uiso 1 1 calc R . . 
C113_2 C 0.8250(12) 0.2542(8) 1.2431(10) 0.102(7) Uani 1 1 d . . . 
C114_2 C 0.8008(13) 0.2134(14) 1.2886(11) 0.148(9) Uani 1 1 d . . . 
H114_2 H 0.8390 0.2020 1.3246 0.178 Uiso 1 1 calc R . . 
C115_2 C 0.7177(13) 0.1869(15) 1.2832(14) 0.146(9) Uani 1 1 d . . . 
H115_2 H 0.7014 0.1505 1.3068 0.176 Uiso 1 1 calc R . . 
C116_2 C 0.6654(13) 0.2208(15) 1.2397(15) 0.155(10) Uani 1 1 d . . . 
H116_2 H 0.6107 0.2118 1.2388 0.186 Uiso 1 1 calc R . . 
N117_2 N 0.9028(7) 0.2775(6) 1.2486(7) 0.092(4) Uani 1 1 d . . . 
H117_2 H 0.9102 0.3091 1.2219 0.110 Uiso 1 1 calc R . . 
C118_2 C 0.9709(12) 0.2622(9) 1.2863(11) 0.106(6) Uani 1 1 d . . . 
O119_2 O 0.9747(7) 0.2188(7) 1.3264(7) 0.122(4) Uani 1 1 d . . . 
C120_2 C 1.0412(7) 0.3065(8) 1.2701(8) 0.078(4) Uani 1 1 d . . . 
N121_2 N 1.0324(7) 0.3571(6) 1.2380(6) 0.083(3) Uani 1 1 d . . . 
C122_2 C 1.0984(9) 0.3913(8) 1.2244(8) 0.081(4) Uani 1 1 d . . . 
C123_2 C 1.1735(12) 0.3686(8) 1.2398(9) 0.106(6) Uani 1 1 d . . . 
C124_2 C 1.1802(8) 0.3154(8) 1.2766(9) 0.094(5) Uani 1 1 d D . . 
C125_2 C 1.1162(9) 0.2798(7) 1.2947(8) 0.090(4) Uani 1 1 d . . . 
H125_2 H 1.1210 0.2419 1.3207 0.108 Uiso 1 1 calc R . . 
O126_2 O 1.2574(6) 0.2934(5) 1.2919(6) 0.104(3) Uani 1 1 d D . . 
C127_2 C 1.2657(8) 0.2331(7) 1.3238(11) 0.113(6) Uani 1 1 d D . . 
H12A_2 H 1.2262 0.1931 1.2991 0.135 Uiso 1 1 calc R . . 
H12B_2 H 1.2593 0.2446 1.3728 0.135 Uiso 1 1 calc R . . 
C128_2 C 1.3463(10) 0.2141(9) 1.3195(10) 0.113(5) Uiso 1 1 d D . . 
H128_2 H 1.3829 0.2585 1.3391 0.136 Uiso 1 1 calc R . . 
C129_2 C 1.3702(13) 0.1568(10) 1.3651(11) 0.138(6) Uiso 1 1 d D . . 
H12C_2 H 1.4244 0.1465 1.3630 0.206 Uiso 1 1 calc R . . 
H12D_2 H 1.3349 0.1127 1.3479 0.206 Uiso 1 1 calc R . . 
H12E_2 H 1.3664 0.1753 1.4133 0.206 Uiso 1 1 calc R . . 
C130_2 C 1.3590(17) 0.1890(14) 1.2476(13) 0.181(9) Uiso 1 1 d D . . 
H13A_2 H 1.4141 0.1796 1.2489 0.271 Uiso 1 1 calc R . . 
H13B_2 H 1.3464 0.2262 1.2195 0.271 Uiso 1 1 calc R . . 
H13C_2 H 1.3249 0.1448 1.2270 0.271 Uiso 1 1 calc R . . 
C131_2 C 1.0849(14) 0.4517(8) 1.1863(10) 0.121(7) Uani 1 1 d . . . 
C132_2 C 1.1482(15) 0.4857(9) 1.1722(12) 0.139(8) Uani 1 1 d . . . 
H132_2 H 1.1422 0.5263 1.1501 0.167 Uiso 1 1 calc R . . 
C133_2 C 1.2302(17) 0.4610(11) 1.1905(11) 0.135(8) Uani 1 1 d . . . 
H133_2 H 1.2740 0.4843 1.1776 0.162 Uiso 1 1 calc R . . 
C134_2 C 1.2397(10) 0.4071(8) 1.2245(9) 0.098(5) Uani 1 1 d . . . 
H134_2 H 1.2911 0.3937 1.2388 0.117 Uiso 1 1 calc R . . 
N135_2 N 1.0092(8) 0.4735(6) 1.1745(7) 0.103(4) Uani 1 1 d . . . 
H135_2 H 0.9737 0.4520 1.1930 0.123 Uiso 1 1 calc R . . 
C136_2 C 0.9851(17) 0.5245(7) 1.1374(10) 0.139(10) Uani 1 1 d . . . 
O137_2 O 1.0163(11) 0.5573(6) 1.1084(8) 0.167(7) Uani 1 1 d . . . 
C138_2 C 0.8955(13) 0.5330(8) 1.154(2) 0.157(12) Uani 1 1 d . . . 
N139_2 N 0.8645(14) 0.5093(8) 1.2001(8) 0.127(7) Uani 1 1 d . . . 
C142_2 C 0.780(2) 0.5869(13) 1.1141(14) 0.173(10) Uani 1 1 d D . . 
C143_2 C 0.864(2) 0.5757(10) 1.1010(12) 0.159(10) Uani 1 1 d D . . 
H143_2 H 0.8889 0.5922 1.0669 0.191 Uiso 1 1 calc R . . 
O144_2 O 0.7191(14) 0.6165(12) 1.0690(14) 0.217(8) Uiso 1 1 d D . . 
C145_2 C 0.754(3) 0.6421(18) 1.0188(19) 0.250(15) Uiso 1 1 d D . . 
H14A_2 H 0.7265 0.6109 0.9751 0.300 Uiso 1 1 calc R . . 
H14B_2 H 0.8075 0.6272 1.0274 0.300 Uiso 1 1 calc R . . 
C146_2 C 0.766(5) 0.719(3) 0.997(3) 0.44(4) Uiso 1 1 d D . . 
H146_2 H 0.8233 0.7314 1.0011 0.530 Uiso 1 1 calc R . . 
C147_2 C 0.737(2) 0.7707(17) 1.055(2) 0.236(14) Uiso 1 1 d D . . 
H14C_2 H 0.6989 0.8006 1.0330 0.354 Uiso 1 1 calc R . . 
H14D_2 H 0.7815 0.8015 1.0840 0.354 Uiso 1 1 calc R . . 
H14E_2 H 0.7108 0.7427 1.0832 0.354 Uiso 1 1 calc R . . 
C148_2 C 0.728(6) 0.696(5) 0.917(3) 0.49(5) Uiso 1 1 d D . . 
H14F_2 H 0.7017 0.7359 0.9009 0.740 Uiso 1 1 calc R . . 
H14G_2 H 0.6890 0.6542 0.9110 0.740 Uiso 1 1 calc R . . 
H14H_2 H 0.7690 0.6834 0.8909 0.740 Uiso 1 1 calc R . . 
C141_2 C 0.7472(14) 0.5667(8) 1.1576(12) 0.29(3) Uani 1 1 d G . . 
C140_2 C 0.7916(9) 0.5286(8) 1.2019(12) 0.129(8) Uani 1 1 d G . . 
C149_2 C 0.7607(10) 0.5051(8) 1.2551(10) 0.140(8) Uani 1 1 d G . . 
C150_2 C 0.6853(11) 0.5197(10) 1.2641(12) 0.196(14) Uani 1 1 d G . . 
H150_2 H 0.6641 0.5037 1.3005 0.235 Uiso 1 1 calc R . . 
C151_2 C 0.6409(9) 0.5578(10) 1.2198(15) 0.26(3) Uani 1 1 d G . . 
H151_2 H 0.5894 0.5678 1.2260 0.312 Uiso 1 1 calc R . . 
C152_2 C 0.6719(13) 0.5813(8) 1.1666(13) 0.38(5) Uani 1 1 d G . . 
H152_2 H 0.6415 0.6074 1.1363 0.451 Uiso 1 1 calc R . . 
N153_2 N 0.7910(15) 0.456(2) 1.3086(12) 0.209(16) Uani 1 1 d . . . 
O154_2 O 0.8623(18) 0.476(2) 1.3277(14) 0.31(2) Uani 1 1 d . . . 
O155_2 O 0.768(2) 0.426(3) 1.337(2) 0.37(3) Uani 1 1 d . . . 
O1_3 O 0.8532(4) 0.8541(3) 0.5745(4) 0.067(2) Uani 1 1 d . . . 
O2_3 O 0.7329(5) 0.9411(4) 0.4733(4) 0.067(2) Uani 1 1 d . . . 
O3_3 O 0.4127(8) 0.0307(11) 1.0289(12) 0.204(8) Uani 1 1 d . . . 
O4_3 O 0.1409(8) 1.1247(7) 0.4057(7) 0.184(4) Uiso 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
C1_1 C6_1 1.48(3) . ? 
C1_1 C2_1 1.63(3) . ? 
C2_1 C3_1 1.59(2) . ? 
C3_1 C4_1 1.48(2) . ? 
C3_1 C7_1 1.61(2) . ? 
C4_1 C5_1 1.53(2) . ? 
C5_1 C6_1 1.48(2) . ? 
C7_1 N9_1 1.463(16) . ? 
C7_1 C8_1 1.529(17) . ? 
N9_1 C10_1 1.377(17) . ? 
C10_1 O11_1 1.160(15) . ? 
C10_1 C12_1 1.584(19) . ? 
C12_1 N13_1 1.315(17) . ? 
C12_1 C17_1 1.398(19) . ? 
N13_1 C14_1 1.402(15) . ? 
C14_1 C15_1 1.372(15) . ? 
C14_1 C23_1 1.438(18) . ? 
C15_1 C16_1 1.405(18) . ? 
C15_1 C26_1 1.421(16) . ? 
C16_1 O18_1 1.389(14) . ? 
C16_1 C17_1 1.415(19) . ? 
O18_1 C19_1 1.423(15) . ? 
C19_1 C20_1 1.507(16) . ? 
C20_1 C21_1 1.52(2) . ? 
C20_1 C22_1 1.54(2) . ? 
C23_1 C24_1 1.351(17) . ? 
C23_1 N27_1 1.477(17) . ? 
C24_1 C25_1 1.465(18) . ? 
C25_1 C26_1 1.412(19) . ? 
N27_1 C28_1 1.294(15) . ? 
C28_1 O29_1 1.266(15) . ? 
C28_1 C30_1 1.463(16) . ? 
C30_1 N31_1 1.334(15) . ? 
C30_1 C35_1 1.372(18) . ? 
N31_1 C32_1 1.371(13) . ? 
C32_1 C41_1 1.424(17) . ? 
C32_1 C33_1 1.444(17) . ? 
C33_1 C44_1 1.391(16) . ? 
C33_1 C34_1 1.396(17) . ? 
C34_1 O36_1 1.358(15) . ? 
C34_1 C35_1 1.437(16) . ? 
O36_1 C37_1 1.445(14) . ? 
C37_1 C38_1 1.541(17) . ? 
C38_1 C39_1 1.52(2) . ? 
C38_1 C40_1 1.59(2) . ? 
C41_1 C42_1 1.354(15) . ? 
C41_1 N45_1 1.387(16) . ? 
C42_1 C43_1 1.392(19) . ? 
C43_1 C44_1 1.37(2) . ? 
N45_1 C46_1 1.351(16) . ? 
C46_1 O47_1 1.201(13) . ? 
C46_1 C48_1 1.592(17) . ? 
C48_1 C49_1 1.315(15) . ? 
C48_1 C53_1 1.374(17) . ? 
C49_1 C50_1 1.370(14) . ? 
C50_1 C59_1 1.404(17) . ? 
C50_1 C51_1 1.440(18) . ? 
C51_1 C62_1 1.367(18) . ? 
C51_1 C52_1 1.404(19) . ? 
C52_1 C53_1 1.371(18) . ? 
C52_1 O54_1 1.384(15) . ? 
O54_1 C55_1 1.466(17) . ? 
C55_1 C56_1 1.53(2) . ? 
C56_1 C58_1 1.41(2) . ? 
C56_1 C57_1 1.54(3) . ? 
C59_1 N63_1 1.389(16) . ? 
C59_1 C60_1 1.397(17) . ? 
C60_1 C61_1 1.362(19) . ? 
C61_1 C62_1 1.381(19) . ? 
N63_1 C64_1 1.404(18) . ? 
C64_1 O65_1 1.175(13) . ? 
C64_1 C66_1 1.55(2) . ? 
C66_1 N67_1 1.258(14) . ? 
C66_1 C71_1 1.46(2) . ? 
N67_1 C68_1 1.393(16) . ? 
C68_1 C69_1 1.394(19) . ? 
C68_1 C77_1 1.516(18) . ? 
C69_1 C80_1 1.40(2) . ? 
C69_1 C70_1 1.41(2) . ? 
C70_1 O72_1 1.334(14) . ? 
C70_1 C71_1 1.35(2) . ? 
O72_1 C73_1 1.429(18) . ? 
C73_1 C74_1 1.50(2) . ? 
C74_1 C76_1 1.44(3) . ? 
C74_1 C75_1 1.51(2) . ? 
C77_1 C78_1 1.279(19) . ? 
C77_1 N81_1 1.428(18) . ? 
C78_1 C79_1 1.41(2) . ? 
C79_1 C80_1 1.31(2) . ? 
N81_1 C82_1 1.314(15) . ? 
C82_1 O83_1 1.269(15) . ? 
C82_1 C84_1 1.442(18) . ? 
C84_1 N85_1 1.374(14) . ? 
C84_1 C89_1 1.419(16) . ? 
N85_1 C86_1 1.354(16) . ? 
C86_1 C95_1 1.391(16) . ? 
C86_1 C87_1 1.427(16) . ? 
C87_1 C98_1 1.39(2) . ? 
C87_1 C88_1 1.459(18) . ? 
C88_1 C89_1 1.37(2) . ? 
C88_1 O90_1 1.390(16) . ? 
O90_1 C91_1 1.420(18) . ? 
C91_1 C92_1 1.59(2) . ? 
C92_1 C93_1 1.51(3) . ? 
C92_1 C94_1 1.55(3) . ? 
C95_1 C96_1 1.39(2) . ? 
C95_1 N99_1 1.390(15) . ? 
C96_1 C97_1 1.36(2) . ? 
C97_1 C98_1 1.33(2) . ? 
N99_1 C100_1 1.385(14) . ? 
C100_1 O101_1 1.234(16) . ? 
C100_1 C102_1 1.45(2) . ? 
C102_1 N103_1 1.285(16) . ? 
C102_1 C107_1 1.422(17) . ? 
N103_1 C104_1 1.365(17) . ? 
C104_1 C113_1 1.376(19) . ? 
C104_1 C105_1 1.429(18) . ? 
C105_1 C116_1 1.37(2) . ? 
C105_1 C106_1 1.41(2) . ? 
C106_1 C107_1 1.350(19) . ? 
C106_1 O108_1 1.377(15) . ? 
O108_1 C109_1 1.51(2) . ? 
C109_1 C110_1 1.56(2) . ? 
C110_1 C111_1 1.51(3) . ? 
C110_1 C112_1 1.54(3) . ? 
C113_1 C114_1 1.41(2) . ? 
C113_1 N117_1 1.467(16) . ? 
C114_1 C115_1 1.42(2) . ? 
C115_1 C116_1 1.37(2) . ? 
N117_1 C118_1 1.424(19) . ? 
C118_1 O119_1 1.189(16) . ? 
C118_1 C120_1 1.455(19) . ? 
C120_1 N121_1 1.304(16) . ? 
C120_1 C125_1 1.421(18) . ? 
N121_1 C122_1 1.387(15) . ? 
C122_1 C131_1 1.40(2) . ? 
C122_1 C123_1 1.46(2) . ? 
C123_1 C124_1 1.37(2) . ? 
C123_1 C134_1 1.375(18) . ? 
C124_1 C125_1 1.325(18) . ? 
C124_1 O126_1 1.396(16) . ? 
O126_1 C127_1 1.408(16) . ? 
C127_1 C128_1 1.55(2) . ? 
C128_1 C129_1 1.41(2) . ? 
C128_1 C130_1 1.51(2) . ? 
C131_1 C132_1 1.41(2) . ? 
C131_1 N135_1 1.452(18) . ? 
C132_1 C133_1 1.40(3) . ? 
C133_1 C134_1 1.38(2) . ? 
N135_1 C136_1 1.32(2) . ? 
C136_1 O137_1 1.30(2) . ? 
C136_1 C138_1 1.47(3) . ? 
C138_1 N139_1 1.33(2) . ? 
C138_1 C143_1 1.33(3) . ? 
N139_1 C141_1 1.388(16) . ? 
C142_1 C143_1 1.31(3) . ? 
C142_1 C140_1 1.35(3) . ? 
C142_1 O144_1 1.36(2) . ? 
O144_1 C145_1 1.48(3) . ? 
C145_1 C146_1 1.54(3) . ? 
C146_1 C148_1 1.44(3) . ? 
C146_1 C147_1 1.53(3) . ? 
C140_1 C141_1 1.3900 . ? 
C140_1 C152_1 1.3900 . ? 
C141_1 C149_1 1.3900 . ? 
C149_1 N153_1 1.35(2) . ? 
C149_1 C150_1 1.3900 . ? 
C150_1 C151_1 1.3900 . ? 
C151_1 C152_1 1.3900 . ? 
N153_1 O154_1 1.015(18) . ? 
N153_1 O155_1 1.28(3) . ? 
O154_1 O155_1 1.70(4) . ? 
C1_2 C6_2 1.52(2) . ? 
C1_2 C2_2 1.57(2) . ? 
C2_2 C3_2 1.474(17) . ? 
C3_2 C7_2 1.472(18) . ? 
C3_2 C4_2 1.523(19) . ? 
C4_2 C5_2 1.59(2) . ? 
C5_2 C6_2 1.51(2) . ? 
C7_2 N9_2 1.461(14) . ? 
C7_2 C8_2 1.50(2) . ? 
N9_2 C10_2 1.349(14) . ? 
C10_2 O11_2 1.305(17) . ? 
C10_2 C12_2 1.424(19) . ? 
C12_2 N13_2 1.294(15) . ? 
C12_2 C17_2 1.377(16) . ? 
N13_2 C14_2 1.374(16) . ? 
C14_2 C15_2 1.347(18) . ? 
C14_2 C23_2 1.48(2) . ? 
C15_2 C26_2 1.376(18) . ? 
C15_2 C16_2 1.49(2) . ? 
C16_2 O18_2 1.338(13) . ? 
C16_2 C17_2 1.361(17) . ? 
O18_2 C19_2 1.465(15) . ? 
C19_2 C20_2 1.512(17) . ? 
C20_2 C22_2 1.50(2) . ? 
C20_2 C21_2 1.54(2) . ? 
C23_2 C24_2 1.370(18) . ? 
C23_2 N27_2 1.391(16) . ? 
C24_2 C25_2 1.50(2) . ? 
C25_2 C26_2 1.29(2) . ? 
N27_2 C28_2 1.326(16) . ? 
C28_2 O29_2 1.223(14) . ? 
C28_2 C30_2 1.531(18) . ? 
C30_2 N31_2 1.349(17) . ? 
C30_2 C35_2 1.370(18) . ? 
N31_2 C32_2 1.310(15) . ? 
C32_2 C41_2 1.412(18) . ? 
C32_2 C33_2 1.487(18) . ? 
C33_2 C34_2 1.382(18) . ? 
C33_2 C44_2 1.388(18) . ? 
C34_2 C35_2 1.367(17) . ? 
C34_2 O36_2 1.379(15) . ? 
O36_2 C37_2 1.505(17) . ? 
C37_2 C38_2 1.50(2) . ? 
C38_2 C39_2 1.46(2) . ? 
C38_2 C40_2 1.51(2) . ? 
C41_2 C42_2 1.374(16) . ? 
C41_2 N45_2 1.388(15) . ? 
C42_2 C43_2 1.37(2) . ? 
C43_2 C44_2 1.40(2) . ? 
N45_2 C46_2 1.384(16) . ? 
C46_2 O47_2 1.233(13) . ? 
C46_2 C48_2 1.456(17) . ? 
C48_2 N49_2 1.288(14) . ? 
C48_2 C53_2 1.43(2) . ? 
N49_2 C50_2 1.359(15) . ? 
C50_2 C51_2 1.368(18) . ? 
C50_2 C59_2 1.468(19) . ? 
C51_2 C62_2 1.451(18) . ? 
C51_2 C52_2 1.469(19) . ? 
C52_2 O54_2 1.402(15) . ? 
C52_2 C53_2 1.414(19) . ? 
O54_2 C55_2 1.401(16) . ? 
C55_2 C56_2 1.54(2) . ? 
C56_2 C58_2 1.44(2) . ? 
C56_2 C57_2 1.48(2) . ? 
C59_2 N63_2 1.377(19) . ? 
C59_2 C60_2 1.37(2) . ? 
C60_2 C61_2 1.43(2) . ? 
C61_2 C62_2 1.35(2) . ? 
N63_2 C64_2 1.229(19) . ? 
C64_2 O65_2 1.243(17) . ? 
C64_2 C66_2 1.60(3) . ? 
C66_2 N67_2 1.284(19) . ? 
C66_2 C71_2 1.36(2) . ? 
N67_2 C68_2 1.48(2) . ? 
C68_2 C69_2 1.36(3) . ? 
C68_2 C77_2 1.38(2) . ? 
C69_2 C70_2 1.35(3) . ? 
C69_2 C80_2 1.52(3) . ? 
C70_2 O72_2 1.37(2) . ? 
C70_2 C71_2 1.52(3) . ? 
O72_2 C73_2 1.44(3) . ? 
C73_2 C74_2 1.61(3) . ? 
C74_2 C76_2 1.46(3) . ? 
C74_2 C75_2 1.49(3) . ? 
C77_2 N81_2 1.31(2) . ? 
C77_2 C78_2 1.39(2) . ? 
C78_2 C79_2 1.40(3) . ? 
C79_2 C80_2 1.31(3) . ? 
N81_2 C82_2 1.364(17) . ? 
C82_2 O83_2 1.180(15) . ? 
C82_2 C84_2 1.50(2) . ? 
C84_2 N85_2 1.347(17) . ? 
C84_2 C89_2 1.37(2) . ? 
N85_2 C86_2 1.348(18) . ? 
C86_2 C87_2 1.428(19) . ? 
C86_2 C95_2 1.43(2) . ? 
C87_2 C98_2 1.36(2) . ? 
C87_2 C88_2 1.42(2) . ? 
C88_2 O90_2 1.343(19) . ? 
C88_2 C89_2 1.37(2) . ? 
O90_2 C91_2 1.507(18) . ? 
C91_2 C92_2 1.54(2) . ? 
C92_2 C93_2 1.49(2) . ? 
C92_2 C94_2 1.59(3) . ? 
C95_2 C96_2 1.35(2) . ? 
C95_2 N99_2 1.45(2) . ? 
C96_2 C97_2 1.37(2) . ? 
C97_2 C98_2 1.43(2) . ? 
N99_2 C100_2 1.425(18) . ? 
C100_2 O101_2 1.202(18) . ? 
C100_2 C102_2 1.51(2) . ? 
C102_2 N103_2 1.41(2) . ? 
C102_2 C107_2 1.48(2) . ? 
N103_2 C104_2 1.297(19) . ? 
C104_2 C105_2 1.40(2) . ? 
C104_2 C113_2 1.45(2) . ? 
C105_2 C116_2 1.32(3) . ? 
C105_2 C106_2 1.45(3) . ? 
C106_2 C107_2 1.37(3) . ? 
C106_2 O108_2 1.389(19) . ? 
O108_2 C109_2 1.41(2) . ? 
C109_2 C110_2 1.49(2) . ? 
C110_2 C112_2 1.46(3) . ? 
C110_2 C111_2 1.51(3) . ? 
C113_2 N117_2 1.37(2) . ? 
C113_2 C114_2 1.38(3) . ? 
C114_2 C115_2 1.47(3) . ? 
C115_2 C116_2 1.40(3) . ? 
N117_2 C118_2 1.36(2) . ? 
C118_2 O119_2 1.23(2) . ? 
C118_2 C120_2 1.55(2) . ? 
C120_2 N121_2 1.239(18) . ? 
C120_2 C125_2 1.46(2) . ? 
N121_2 C122_2 1.369(17) . ? 
C122_2 C123_2 1.40(2) . ? 
C122_2 C131_2 1.48(3) . ? 
C123_2 C124_2 1.34(2) . ? 
C123_2 C134_2 1.43(2) . ? 
C124_2 C125_2 1.393(19) . ? 
C124_2 O126_2 1.426(17) . ? 
O126_2 C127_2 1.398(18) . ? 
C127_2 C128_2 1.48(2) . ? 
C128_2 C130_2 1.49(2) . ? 
C128_2 C129_2 1.56(2) . ? 
C131_2 C132_2 1.33(2) . ? 
C131_2 N135_2 1.39(3) . ? 
C132_2 C133_2 1.53(3) . ? 
C133_2 C134_2 1.32(3) . ? 
N135_2 C136_2 1.35(2) . ? 
C136_2 O137_2 1.10(2) . ? 
C136_2 C138_2 1.66(4) . ? 
C138_2 N139_2 1.26(4) . ? 
C138_2 C143_2 1.49(4) . ? 
N139_2 C140_2 1.34(2) . ? 
C142_2 C141_2 1.21(3) . ? 
C142_2 O144_2 1.46(3) . ? 
C142_2 C143_2 1.54(3) . ? 
O144_2 C145_2 1.38(3) . ? 
C145_2 C146_2 1.59(4) . ? 
C146_2 C147_2 1.56(4) . ? 
C146_2 C148_2 1.58(4) . ? 
C141_2 C140_2 1.3900 . ? 
C141_2 C152_2 1.3900 . ? 
C140_2 C149_2 1.3900 . ? 
C149_2 C150_2 1.3900 . ? 
C149_2 N153_2 1.57(4) . ? 
C150_2 C151_2 1.3900 . ? 
C151_2 C152_2 1.3900 . ? 
N153_2 O155_2 0.97(5) . ? 
N153_2 O154_2 1.24(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 
C6_1 C1_1 C2_1 113.2(16) . . ? 
C3_1 C2_1 C1_1 104.7(14) . . ? 
C4_1 C3_1 C2_1 112.5(13) . . ? 
C4_1 C3_1 C7_1 115.7(13) . . ? 
C2_1 C3_1 C7_1 104.7(12) . . ? 
C3_1 C4_1 C5_1 114.5(14) . . ? 
C6_1 C5_1 C4_1 113.3(16) . . ? 
C5_1 C6_1 C1_1 112.1(15) . . ? 
N9_1 C7_1 C8_1 111.7(10) . . ? 
N9_1 C7_1 C3_1 105.2(11) . . ? 
C8_1 C7_1 C3_1 113.2(11) . . ? 
C10_1 N9_1 C7_1 121.1(13) . . ? 
O11_1 C10_1 N9_1 126.1(13) . . ? 
O11_1 C10_1 C12_1 123.5(13) . . ? 
N9_1 C10_1 C12_1 110.5(13) . . ? 
N13_1 C12_1 C17_1 127.6(12) . . ? 
N13_1 C12_1 C10_1 118.4(11) . . ? 
C17_1 C12_1 C10_1 114.0(14) . . ? 
C12_1 N13_1 C14_1 113.6(10) . . ? 
C15_1 C14_1 N13_1 126.3(12) . . ? 
C15_1 C14_1 C23_1 117.5(11) . . ? 
N13_1 C14_1 C23_1 116.2(11) . . ? 
C14_1 C15_1 C16_1 115.9(10) . . ? 
C14_1 C15_1 C26_1 124.2(13) . . ? 
C16_1 C15_1 C26_1 119.9(11) . . ? 
O18_1 C16_1 C15_1 117.7(11) . . ? 
O18_1 C16_1 C17_1 121.2(14) . . ? 
C15_1 C16_1 C17_1 121.2(11) . . ? 
C12_1 C17_1 C16_1 115.4(14) . . ? 
C16_1 O18_1 C19_1 119.5(10) . . ? 
O18_1 C19_1 C20_1 109.1(10) . . ? 
C19_1 C20_1 C21_1 110.5(14) . . ? 
C19_1 C20_1 C22_1 109.6(12) . . ? 
C21_1 C20_1 C22_1 111.0(15) . . ? 
C24_1 C23_1 C14_1 124.0(12) . . ? 
C24_1 C23_1 N27_1 118.5(13) . . ? 
C14_1 C23_1 N27_1 117.5(10) . . ? 
C23_1 C24_1 C25_1 115.2(13) . . ? 
C26_1 C25_1 C24_1 124.3(11) . . ? 
C25_1 C26_1 C15_1 114.5(12) . . ? 
C28_1 N27_1 C23_1 134.8(11) . . ? 
O29_1 C28_1 N27_1 120.6(10) . . ? 
O29_1 C28_1 C30_1 122.8(12) . . ? 
N27_1 C28_1 C30_1 116.4(11) . . ? 
N31_1 C30_1 C35_1 125.6(11) . . ? 
N31_1 C30_1 C28_1 114.2(11) . . ? 
C35_1 C30_1 C28_1 120.2(11) . . ? 
C30_1 N31_1 C32_1 118.1(10) . . ? 
N31_1 C32_1 C41_1 120.3(11) . . ? 
N31_1 C32_1 C33_1 122.0(11) . . ? 
C41_1 C32_1 C33_1 117.4(9) . . ? 
C44_1 C33_1 C34_1 122.7(11) . . ? 
C44_1 C33_1 C32_1 119.9(11) . . ? 
C34_1 C33_1 C32_1 117.0(10) . . ? 
O36_1 C34_1 C33_1 116.6(10) . . ? 
O36_1 C34_1 C35_1 122.7(11) . . ? 
C33_1 C34_1 C35_1 120.5(11) . . ? 
C30_1 C35_1 C34_1 116.8(11) . . ? 
C34_1 O36_1 C37_1 118.6(9) . . ? 
O36_1 C37_1 C38_1 104.1(11) . . ? 
C39_1 C38_1 C37_1 109.5(13) . . ? 
C39_1 C38_1 C40_1 112.7(15) . . ? 
C37_1 C38_1 C40_1 110.9(12) . . ? 
C42_1 C41_1 N45_1 126.3(11) . . ? 
C42_1 C41_1 C32_1 119.3(11) . . ? 
N45_1 C41_1 C32_1 114.4(9) . . ? 
C41_1 C42_1 C43_1 122.1(12) . . ? 
C44_1 C43_1 C42_1 120.4(11) . . ? 
C43_1 C44_1 C33_1 119.8(12) . . ? 
C46_1 N45_1 C41_1 130.5(9) . . ? 
O47_1 C46_1 N45_1 124.7(11) . . ? 
O47_1 C46_1 C48_1 124.2(12) . . ? 
N45_1 C46_1 C48_1 111.0(9) . . ? 
C49_1 C48_1 C53_1 129.5(12) . . ? 
C49_1 C48_1 C46_1 116.5(11) . . ? 
C53_1 C48_1 C46_1 113.4(11) . . ? 
C48_1 C49_1 C50_1 113.5(11) . . ? 
C49_1 C50_1 C59_1 116.8(12) . . ? 
C49_1 C50_1 C51_1 124.6(11) . . ? 
C59_1 C50_1 C51_1 118.4(10) . . ? 
C62_1 C51_1 C52_1 126.1(13) . . ? 
C62_1 C51_1 C50_1 120.3(12) . . ? 
C52_1 C51_1 C50_1 113.5(11) . . ? 
C53_1 C52_1 O54_1 122.0(13) . . ? 
C53_1 C52_1 C51_1 123.6(13) . . ? 
O54_1 C52_1 C51_1 114.4(13) . . ? 
C52_1 C53_1 C48_1 114.5(12) . . ? 
C52_1 O54_1 C55_1 119.4(12) . . ? 
O54_1 C55_1 C56_1 109.6(13) . . ? 
C58_1 C56_1 C55_1 107.3(17) . . ? 
C58_1 C56_1 C57_1 118(2) . . ? 
C55_1 C56_1 C57_1 106.6(19) . . ? 
N63_1 C59_1 C60_1 128.1(12) . . ? 
N63_1 C59_1 C50_1 113.0(9) . . ? 
C60_1 C59_1 C50_1 118.8(13) . . ? 
C61_1 C60_1 C59_1 121.5(12) . . ? 
C60_1 C61_1 C62_1 120.6(12) . . ? 
C51_1 C62_1 C61_1 120.2(15) . . ? 
C59_1 N63_1 C64_1 129.1(10) . . ? 
O65_1 C64_1 N63_1 125.5(13) . . ? 
O65_1 C64_1 C66_1 124.9(12) . . ? 
N63_1 C64_1 C66_1 109.5(10) . . ? 
N67_1 C66_1 C71_1 125.5(15) . . ? 
N67_1 C66_1 C64_1 117.1(11) . . ? 
C71_1 C66_1 C64_1 117.3(12) . . ? 
C66_1 N67_1 C68_1 115.5(11) . . ? 
N67_1 C68_1 C69_1 126.4(12) . . ? 
N67_1 C68_1 C77_1 118.4(11) . . ? 
C69_1 C68_1 C77_1 115.2(12) . . ? 
C68_1 C69_1 C80_1 122.5(13) . . ? 
C68_1 C69_1 C70_1 113.3(14) . . ? 
C80_1 C69_1 C70_1 124.1(14) . . ? 
O72_1 C70_1 C71_1 120.6(14) . . ? 
O72_1 C70_1 C69_1 115.7(14) . . ? 
C71_1 C70_1 C69_1 123.4(13) . . ? 
C70_1 C71_1 C66_1 115.7(15) . . ? 
C70_1 O72_1 C73_1 122.4(14) . . ? 
O72_1 C73_1 C74_1 116.3(16) . . ? 
C76_1 C74_1 C73_1 105(2) . . ? 
C76_1 C74_1 C75_1 115(2) . . ? 
C73_1 C74_1 C75_1 109.0(19) . . ? 
C78_1 C77_1 N81_1 129.4(13) . . ? 
C78_1 C77_1 C68_1 120.5(13) . . ? 
N81_1 C77_1 C68_1 109.8(11) . . ? 
C77_1 C78_1 C79_1 118.9(14) . . ? 
C80_1 C79_1 C78_1 126.0(15) . . ? 
C79_1 C80_1 C69_1 116.5(15) . . ? 
C82_1 N81_1 C77_1 128.6(11) . . ? 
O83_1 C82_1 N81_1 122.7(14) . . ? 
O83_1 C82_1 C84_1 121.3(11) . . ? 
N81_1 C82_1 C84_1 115.7(11) . . ? 
N85_1 C84_1 C89_1 122.2(12) . . ? 
N85_1 C84_1 C82_1 118.6(9) . . ? 
C89_1 C84_1 C82_1 118.5(10) . . ? 
C86_1 N85_1 C84_1 119.0(9) . . ? 
N85_1 C86_1 C95_1 118.6(10) . . ? 
N85_1 C86_1 C87_1 123.2(10) . . ? 
C95_1 C86_1 C87_1 118.2(12) . . ? 
C98_1 C87_1 C86_1 120.3(11) . . ? 
C98_1 C87_1 C88_1 123.5(12) . . ? 
C86_1 C87_1 C88_1 116.2(13) . . ? 
C89_1 C88_1 O90_1 128.0(11) . . ? 
C89_1 C88_1 C87_1 120.4(11) . . ? 
O90_1 C88_1 C87_1 111.5(13) . . ? 
C88_1 C89_1 C84_1 119.1(11) . . ? 
C88_1 O90_1 C91_1 114.4(12) . . ? 
O90_1 C91_1 C92_1 105.0(15) . . ? 
C93_1 C92_1 C94_1 103.2(19) . . ? 
C93_1 C92_1 C91_1 107.8(18) . . ? 
C94_1 C92_1 C91_1 105.0(17) . . ? 
C96_1 C95_1 N99_1 124.2(11) . . ? 
C96_1 C95_1 C86_1 118.7(11) . . ? 
N99_1 C95_1 C86_1 117.2(12) . . ? 
C97_1 C96_1 C95_1 121.2(13) . . ? 
C98_1 C97_1 C96_1 122.0(17) . . ? 
C97_1 C98_1 C87_1 119.1(13) . . ? 
C100_1 N99_1 C95_1 128.1(12) . . ? 
O101_1 C100_1 N99_1 121.3(13) . . ? 
O101_1 C100_1 C102_1 121.2(11) . . ? 
N99_1 C100_1 C102_1 117.3(13) . . ? 
N103_1 C102_1 C107_1 123.3(12) . . ? 
N103_1 C102_1 C100_1 122.7(11) . . ? 
C107_1 C102_1 C100_1 113.8(14) . . ? 
C102_1 N103_1 C104_1 117.1(11) . . ? 
N103_1 C104_1 C113_1 118.9(11) . . ? 
N103_1 C104_1 C105_1 124.1(15) . . ? 
C113_1 C104_1 C105_1 117.0(13) . . ? 
C116_1 C105_1 C106_1 123.1(14) . . ? 
C116_1 C105_1 C104_1 120.8(16) . . ? 
C106_1 C105_1 C104_1 116.0(12) . . ? 
C107_1 C106_1 O108_1 127.9(15) . . ? 
C107_1 C106_1 C105_1 118.6(12) . . ? 
O108_1 C106_1 C105_1 113.4(12) . . ? 
C106_1 C107_1 C102_1 120.6(14) . . ? 
C106_1 O108_1 C109_1 113.2(12) . . ? 
O108_1 C109_1 C110_1 105.3(13) . . ? 
C111_1 C110_1 C112_1 105(2) . . ? 
C111_1 C110_1 C109_1 104.6(17) . . ? 
C112_1 C110_1 C109_1 108.6(18) . . ? 
C104_1 C113_1 C114_1 123.9(13) . . ? 
C104_1 C113_1 N117_1 117.7(11) . . ? 
C114_1 C113_1 N117_1 118.3(14) . . ? 
C113_1 C114_1 C115_1 115.5(17) . . ? 
C116_1 C115_1 C114_1 122.1(15) . . ? 
C115_1 C116_1 C105_1 120.3(14) . . ? 
C118_1 N117_1 C113_1 129.5(11) . . ? 
O119_1 C118_1 N117_1 123.4(13) . . ? 
O119_1 C118_1 C120_1 127.4(14) . . ? 
N117_1 C118_1 C120_1 109.0(13) . . ? 
N121_1 C120_1 C125_1 122.9(12) . . ? 
N121_1 C120_1 C118_1 121.2(12) . . ? 
C125_1 C120_1 C118_1 115.1(12) . . ? 
C120_1 N121_1 C122_1 119.2(12) . . ? 
N121_1 C122_1 C131_1 118.3(13) . . ? 
N121_1 C122_1 C123_1 118.9(12) . . ? 
C131_1 C122_1 C123_1 122.5(12) . . ? 
C124_1 C123_1 C134_1 127.4(13) . . ? 
C124_1 C123_1 C122_1 117.4(11) . . ? 
C134_1 C123_1 C122_1 115.2(13) . . ? 
C125_1 C124_1 C123_1 122.0(13) . . ? 
C125_1 C124_1 O126_1 125.7(13) . . ? 
C123_1 C124_1 O126_1 112.2(12) . . ? 
C124_1 C125_1 C120_1 118.5(12) . . ? 
C124_1 O126_1 C127_1 115.8(11) . . ? 
O126_1 C127_1 C128_1 110.6(12) . . ? 
C129_1 C128_1 C130_1 115.6(18) . . ? 
C129_1 C128_1 C127_1 110.8(19) . . ? 
C130_1 C128_1 C127_1 109.9(14) . . ? 
C122_1 C131_1 C132_1 117.2(14) . . ? 
C122_1 C131_1 N135_1 116.0(11) . . ? 
C132_1 C131_1 N135_1 126.8(14) . . ? 
C133_1 C132_1 C131_1 121.6(15) . . ? 
C134_1 C133_1 C132_1 118.6(13) . . ? 
C133_1 C134_1 C123_1 124.7(15) . . ? 
C136_1 N135_1 C131_1 127.9(13) . . ? 
O137_1 C136_1 N135_1 125.4(16) . . ? 
O137_1 C136_1 C138_1 118.9(17) . . ? 
N135_1 C136_1 C138_1 115.3(16) . . ? 
N139_1 C138_1 C143_1 117(2) . . ? 
N139_1 C138_1 C136_1 114.7(17) . . ? 
C143_1 C138_1 C136_1 128(2) . . ? 
C138_1 N139_1 C141_1 119.0(16) . . ? 
C143_1 C142_1 C140_1 112.9(18) . . ? 
C143_1 C142_1 O144_1 129(3) . . ? 
C140_1 C142_1 O144_1 118(2) . . ? 
C142_1 C143_1 C138_1 130(2) . . ? 
C142_1 O144_1 C145_1 120(2) . . ? 
O144_1 C145_1 C146_1 125(3) . . ? 
C148_1 C146_1 C147_1 106(3) . . ? 
C148_1 C146_1 C145_1 93(3) . . ? 
C147_1 C146_1 C145_1 104(2) . . ? 
C142_1 C140_1 C141_1 122.6(15) . . ? 
C142_1 C140_1 C152_1 117.2(15) . . ? 
C141_1 C140_1 C152_1 120.0 . . ? 
C140_1 C141_1 C149_1 120.0 . . ? 
C140_1 C141_1 N139_1 118.4(12) . . ? 
C149_1 C141_1 N139_1 121.6(12) . . ? 
N153_1 C149_1 C150_1 118.0(11) . . ? 
N153_1 C149_1 C141_1 122.0(11) . . ? 
C150_1 C149_1 C141_1 120.0 . . ? 
C149_1 C150_1 C151_1 120.0 . . ? 
C150_1 C151_1 C152_1 120.0 . . ? 
C151_1 C152_1 C140_1 120.0 . . ? 
O154_1 N153_1 O155_1 95(2) . . ? 
O154_1 N153_1 C149_1 135(2) . . ? 
O155_1 N153_1 C149_1 130.6(18) . . ? 
N153_1 O154_1 O155_1 48.9(14) . . ? 
N153_1 O155_1 O154_1 36.5(14) . . ? 
C6_2 C1_2 C2_2 107.0(14) . . ? 
C3_2 C2_2 C1_2 114.4(11) . . ? 
C2_2 C3_2 C7_2 115.2(10) . . ? 
C2_2 C3_2 C4_2 109.2(10) . . ? 
C7_2 C3_2 C4_2 113.4(12) . . ? 
C3_2 C4_2 C5_2 112.9(15) . . ? 
C6_2 C5_2 C4_2 108.8(13) . . ? 
C1_2 C6_2 C5_2 114.9(12) . . ? 
N9_2 C7_2 C3_2 111.4(11) . . ? 
N9_2 C7_2 C8_2 111.3(9) . . ? 
C3_2 C7_2 C8_2 114.9(10) . . ? 
C10_2 N9_2 C7_2 127.7(12) . . ? 
O11_2 C10_2 N9_2 119.4(13) . . ? 
O11_2 C10_2 C12_2 120.6(10) . . ? 
N9_2 C10_2 C12_2 119.9(14) . . ? 
N13_2 C12_2 C17_2 120.1(12) . . ? 
N13_2 C12_2 C10_2 118.9(11) . . ? 
C17_2 C12_2 C10_2 121.0(14) . . ? 
C12_2 N13_2 C14_2 119.7(11) . . ? 
C15_2 C14_2 N13_2 124.7(15) . . ? 
C15_2 C14_2 C23_2 118.2(11) . . ? 
N13_2 C14_2 C23_2 117.1(12) . . ? 
C14_2 C15_2 C26_2 124.9(15) . . ? 
C14_2 C15_2 C16_2 115.6(12) . . ? 
C26_2 C15_2 C16_2 119.4(12) . . ? 
O18_2 C16_2 C17_2 129.5(14) . . ? 
O18_2 C16_2 C15_2 114.3(11) . . ? 
C17_2 C16_2 C15_2 116.0(11) . . ? 
C16_2 C17_2 C12_2 123.4(13) . . ? 
C16_2 O18_2 C19_2 116.0(10) . . ? 
O18_2 C19_2 C20_2 110.1(11) . . ? 
C22_2 C20_2 C19_2 108.9(13) . . ? 
C22_2 C20_2 C21_2 114.7(16) . . ? 
C19_2 C20_2 C21_2 109.9(13) . . ? 
C24_2 C23_2 N27_2 124.1(15) . . ? 
C24_2 C23_2 C14_2 119.5(12) . . ? 
N27_2 C23_2 C14_2 116.3(12) . . ? 
C23_2 C24_2 C25_2 114.3(14) . . ? 
C26_2 C25_2 C24_2 126.2(13) . . ? 
C25_2 C26_2 C15_2 116.3(13) . . ? 
C28_2 N27_2 C23_2 128.3(12) . . ? 
O29_2 C28_2 N27_2 125.7(12) . . ? 
O29_2 C28_2 C30_2 119.6(13) . . ? 
N27_2 C28_2 C30_2 114.4(11) . . ? 
N31_2 C30_2 C35_2 126.5(12) . . ? 
N31_2 C30_2 C28_2 113.4(12) . . ? 
C35_2 C30_2 C28_2 120.1(13) . . ? 
C32_2 N31_2 C30_2 115.3(11) . . ? 
N31_2 C32_2 C41_2 119.3(11) . . ? 
N31_2 C32_2 C33_2 124.0(12) . . ? 
C41_2 C32_2 C33_2 116.7(11) . . ? 
C34_2 C33_2 C44_2 126.1(12) . . ? 
C34_2 C33_2 C32_2 115.3(11) . . ? 
C44_2 C33_2 C32_2 118.7(12) . . ? 
C35_2 C34_2 C33_2 121.0(11) . . ? 
C35_2 C34_2 O36_2 124.7(12) . . ? 
C33_2 C34_2 O36_2 114.2(11) . . ? 
C30_2 C35_2 C34_2 117.8(12) . . ? 
C34_2 O36_2 C37_2 116.1(11) . . ? 
C38_2 C37_2 O36_2 107.7(13) . . ? 
C39_2 C38_2 C37_2 116.0(17) . . ? 
C39_2 C38_2 C40_2 112(2) . . ? 
C37_2 C38_2 C40_2 112.4(17) . . ? 
C42_2 C41_2 N45_2 123.8(12) . . ? 
C42_2 C41_2 C32_2 122.5(12) . . ? 
N45_2 C41_2 C32_2 113.5(9) . . ? 
C43_2 C42_2 C41_2 119.3(14) . . ? 
C42_2 C43_2 C44_2 122.0(13) . . ? 
C33_2 C44_2 C43_2 120.3(13) . . ? 
C46_2 N45_2 C41_2 133.4(9) . . ? 
O47_2 C46_2 N45_2 121.8(10) . . ? 
O47_2 C46_2 C48_2 124.5(12) . . ? 
N45_2 C46_2 C48_2 113.7(9) . . ? 
N49_2 C48_2 C53_2 123.2(12) . . ? 
N49_2 C48_2 C46_2 119.0(12) . . ? 
C53_2 C48_2 C46_2 117.8(10) . . ? 
C48_2 N49_2 C50_2 120.5(12) . . ? 
N49_2 C50_2 C51_2 123.5(11) . . ? 
N49_2 C50_2 C59_2 116.5(13) . . ? 
C51_2 C50_2 C59_2 120.0(13) . . ? 
C50_2 C51_2 C62_2 121.9(12) . . ? 
C50_2 C51_2 C52_2 116.8(11) . . ? 
C62_2 C51_2 C52_2 121.2(14) . . ? 
O54_2 C52_2 C53_2 125.7(13) . . ? 
O54_2 C52_2 C51_2 115.7(11) . . ? 
C53_2 C52_2 C51_2 118.6(13) . . ? 
C52_2 C53_2 C48_2 117.0(11) . . ? 
C52_2 O54_2 C55_2 114.9(11) . . ? 
O54_2 C55_2 C56_2 107.0(12) . . ? 
C58_2 C56_2 C57_2 109.4(16) . . ? 
C58_2 C56_2 C55_2 111.6(16) . . ? 
C57_2 C56_2 C55_2 107.3(14) . . ? 
N63_2 C59_2 C60_2 125.0(13) . . ? 
N63_2 C59_2 C50_2 117.1(13) . . ? 
C60_2 C59_2 C50_2 117.9(17) . . ? 
C59_2 C60_2 C61_2 120.1(15) . . ? 
C62_2 C61_2 C60_2 123.5(13) . . ? 
C61_2 C62_2 C51_2 116.6(15) . . ? 
C64_2 N63_2 C59_2 129.3(14) . . ? 
N63_2 C64_2 O65_2 129(2) . . ? 
N63_2 C64_2 C66_2 113.0(14) . . ? 
O65_2 C64_2 C66_2 117.6(16) . . ? 
N67_2 C66_2 C71_2 132(2) . . ? 
N67_2 C66_2 C64_2 113.5(13) . . ? 
C71_2 C66_2 C64_2 114.3(18) . . ? 
C66_2 N67_2 C68_2 117.0(14) . . ? 
C69_2 C68_2 C77_2 129(2) . . ? 
C69_2 C68_2 N67_2 117(2) . . ? 
C77_2 C68_2 N67_2 113.8(13) . . ? 
C70_2 C69_2 C68_2 122(3) . . ? 
C70_2 C69_2 C80_2 122(3) . . ? 
C68_2 C69_2 C80_2 116(2) . . ? 
C69_2 C70_2 O72_2 117(3) . . ? 
C69_2 C70_2 C71_2 122.4(17) . . ? 
O72_2 C70_2 C71_2 121(2) . . ? 
C66_2 C71_2 C70_2 108.9(19) . . ? 
C70_2 O72_2 C73_2 117(2) . . ? 
O72_2 C73_2 C74_2 102(2) . . ? 
C76_2 C74_2 C75_2 121(3) . . ? 
C76_2 C74_2 C73_2 100(2) . . ? 
C75_2 C74_2 C73_2 107(3) . . ? 
N81_2 C77_2 C68_2 121.1(16) . . ? 
N81_2 C77_2 C78_2 127.0(16) . . ? 
C68_2 C77_2 C78_2 111.9(18) . . ? 
C77_2 C78_2 C79_2 124(2) . . ? 
C80_2 C79_2 C78_2 124(2) . . ? 
C79_2 C80_2 C69_2 116(2) . . ? 
C77_2 N81_2 C82_2 131.5(14) . . ? 
O83_2 C82_2 N81_2 118.7(16) . . ? 
O83_2 C82_2 C84_2 127.9(15) . . ? 
N81_2 C82_2 C84_2 113.3(11) . . ? 
N85_2 C84_2 C89_2 125.3(16) . . ? 
N85_2 C84_2 C82_2 116.8(13) . . ? 
C89_2 C84_2 C82_2 117.9(14) . . ? 
C84_2 N85_2 C86_2 116.6(12) . . ? 
N85_2 C86_2 C87_2 123.0(12) . . ? 
N85_2 C86_2 C95_2 120.6(14) . . ? 
C87_2 C86_2 C95_2 116.4(15) . . ? 
C98_2 C87_2 C88_2 121.5(15) . . ? 
C98_2 C87_2 C86_2 121.6(14) . . ? 
C88_2 C87_2 C86_2 116.7(16) . . ? 
O90_2 C88_2 C89_2 124.4(16) . . ? 
O90_2 C88_2 C87_2 115.9(19) . . ? 
C89_2 C88_2 C87_2 119.6(15) . . ? 
C84_2 C89_2 C88_2 118.5(16) . . ? 
C88_2 O90_2 C91_2 116.2(14) . . ? 
O90_2 C91_2 C92_2 104.9(15) . . ? 
C93_2 C92_2 C91_2 113.9(18) . . ? 
C93_2 C92_2 C94_2 112(2) . . ? 
C91_2 C92_2 C94_2 102.6(17) . . ? 
C96_2 C95_2 C86_2 120.0(15) . . ? 
C96_2 C95_2 N99_2 129.8(14) . . ? 
C86_2 C95_2 N99_2 109.9(16) . . ? 
C95_2 C96_2 C97_2 123.4(15) . . ? 
C96_2 C97_2 C98_2 117.5(16) . . ? 
C87_2 C98_2 C97_2 120.2(14) . . ? 
C100_2 N99_2 C95_2 121.1(14) . . ? 
O101_2 C100_2 N99_2 126.9(14) . . ? 
O101_2 C100_2 C102_2 123.2(13) . . ? 
N99_2 C100_2 C102_2 109.8(14) . . ? 
N103_2 C102_2 C107_2 121.7(14) . . ? 
N103_2 C102_2 C100_2 121.5(13) . . ? 
C107_2 C102_2 C100_2 116.0(16) . . ? 
C104_2 N103_2 C102_2 115.0(13) . . ? 
N103_2 C104_2 C105_2 131.8(17) . . ? 
N103_2 C104_2 C113_2 111.7(14) . . ? 
C105_2 C104_2 C113_2 116.5(17) . . ? 
C116_2 C105_2 C104_2 124(2) . . ? 
C116_2 C105_2 C106_2 125(2) . . ? 
C104_2 C105_2 C106_2 110.9(15) . . ? 
C107_2 C106_2 O108_2 119(2) . . ? 
C107_2 C106_2 C105_2 125.0(16) . . ? 
O108_2 C106_2 C105_2 115.9(19) . . ? 
C106_2 C107_2 C102_2 115.4(16) . . ? 
C106_2 O108_2 C109_2 119.2(16) . . ? 
O108_2 C109_2 C110_2 112(2) . . ? 
C112_2 C110_2 C109_2 108(3) . . ? 
C112_2 C110_2 C111_2 115(3) . . ? 
C109_2 C110_2 C111_2 112(2) . . ? 
N117_2 C113_2 C114_2 121(2) . . ? 
N117_2 C113_2 C104_2 119.2(14) . . ? 
C114_2 C113_2 C104_2 118.8(18) . . ? 
C113_2 C114_2 C115_2 122(2) . . ? 
C116_2 C115_2 C114_2 113(2) . . ? 
C105_2 C116_2 C115_2 124(2) . . ? 
C118_2 N117_2 C113_2 133.8(16) . . ? 
O119_2 C118_2 N117_2 124.3(16) . . ? 
O119_2 C118_2 C120_2 126(2) . . ? 
N117_2 C118_2 C120_2 109.5(18) . . ? 
N121_2 C120_2 C125_2 125.5(13) . . ? 
N121_2 C120_2 C118_2 122.3(15) . . ? 
C125_2 C120_2 C118_2 112.1(16) . . ? 
C120_2 N121_2 C122_2 117.7(14) . . ? 
N121_2 C122_2 C123_2 123.5(15) . . ? 
N121_2 C122_2 C131_2 115.6(15) . . ? 
C123_2 C122_2 C131_2 120.7(15) . . ? 
C124_2 C123_2 C122_2 116.2(15) . . ? 
C124_2 C123_2 C134_2 122.8(19) . . ? 
C122_2 C123_2 C134_2 120.5(17) . . ? 
C123_2 C124_2 C125_2 123.2(16) . . ? 
C123_2 C124_2 O126_2 115.1(13) . . ? 
C125_2 C124_2 O126_2 121.5(15) . . ? 
C124_2 C125_2 C120_2 113.5(14) . . ? 
C127_2 O126_2 C124_2 117.1(11) . . ? 
O126_2 C127_2 C128_2 104.9(13) . . ? 
C127_2 C128_2 C130_2 114.5(18) . . ? 
C127_2 C128_2 C129_2 110.9(14) . . ? 
C130_2 C128_2 C129_2 109.6(16) . . ? 
C132_2 C131_2 N135_2 125(2) . . ? 
C132_2 C131_2 C122_2 117(2) . . ? 
N135_2 C131_2 C122_2 118.0(14) . . ? 
C131_2 C132_2 C133_2 122(2) . . ? 
C134_2 C133_2 C132_2 119.6(19) . . ? 
C133_2 C134_2 C123_2 120.4(19) . . ? 
C136_2 N135_2 C131_2 126.1(18) . . ? 
O137_2 C136_2 N135_2 131(3) . . ? 
O137_2 C136_2 C138_2 127(2) . . ? 
N135_2 C136_2 C138_2 101(2) . . ? 
N139_2 C138_2 C143_2 131(2) . . ? 
N139_2 C138_2 C136_2 129(2) . . ? 
C143_2 C138_2 C136_2 100(3) . . ? 
C138_2 N139_2 C140_2 114(2) . . ? 
C141_2 C142_2 O144_2 105(3) . . ? 
C141_2 C142_2 C143_2 129(3) . . ? 
O144_2 C142_2 C143_2 126(2) . . ? 
C138_2 C143_2 C142_2 104(2) . . ? 
C145_2 O144_2 C142_2 108(2) . . ? 
O144_2 C145_2 C146_2 135(3) . . ? 
C147_2 C146_2 C145_2 104(3) . . ? 
C147_2 C146_2 C148_2 129(8) . . ? 
C145_2 C146_2 C148_2 98(3) . . ? 
C142_2 C141_2 C140_2 115(2) . . ? 
C142_2 C141_2 C152_2 124(2) . . ? 
C140_2 C141_2 C152_2 120.0 . . ? 
N139_2 C140_2 C149_2 112.3(17) . . ? 
N139_2 C140_2 C141_2 127.7(17) . . ? 
C149_2 C140_2 C141_2 120.0 . . ? 
C140_2 C149_2 C150_2 120.0 . . ? 
C140_2 C149_2 N153_2 132.8(16) . . ? 
C150_2 C149_2 N153_2 107.0(16) . . ? 
C149_2 C150_2 C151_2 120.0 . . ? 
C150_2 C151_2 C152_2 120.0 . . ? 
C151_2 C152_2 C141_2 120.0 . . ? 
O155_2 N153_2 O154_2 116(4) . . ? 
O155_2 N153_2 C149_2 137(3) . . ? 
O154_2 N153_2 C149_2 105(4) . . ? 
 
_diffrn_measured_fraction_theta_max    0.769 
_diffrn_reflns_theta_full              57.56 
_diffrn_measured_fraction_theta_full   0.769 
_refine_diff_density_max    0.850 
_refine_diff_density_min   -0.411 
_refine_diff_density_rms    0.087 
