 
data_nd28 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C310 H132 N46 O56' 
_chemical_formula_weight          5396.58 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    Cc 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x, -y, z+1/2' 
 'x+1/2, y+1/2, z' 
 'x+1/2, -y+1/2, z+1/2' 
 
_cell_length_a                    47.509(10) 
_cell_length_b                    29.741(6) 
_cell_length_c                    33.604(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  134.96(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      33598(21) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     21953 
_cell_measurement_theta_min       1.64 
_cell_measurement_theta_max       29.88 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.15 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.067 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              11048 
_exptl_absorpt_coefficient_mu     0.114 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9885 
_exptl_absorpt_correction_T_max   0.9923 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.85000 
_diffrn_radiation_type            'synchrotron' 
_diffrn_radiation_source          'ESRF ID29' 
_diffrn_radiation_monochromator   ? 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             43595 
_diffrn_reflns_av_R_equivalents   0.0696 
_diffrn_reflns_av_sigmaI/netI     0.0597 
_diffrn_reflns_limit_h_min        -48 
_diffrn_reflns_limit_h_max        48 
_diffrn_reflns_limit_k_min        -31 
_diffrn_reflns_limit_k_max        31 
_diffrn_reflns_limit_l_min        -37 
_diffrn_reflns_limit_l_max        37 
_diffrn_reflns_theta_min          1.64 
_diffrn_reflns_theta_max          29.88 
_reflns_number_total              43588 
_reflns_number_gt                 21943 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'XDS (Kabsch, 2010)' 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_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)+(0.1500P)²+45.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.023(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          43588 
_refine_ls_number_parameters      3469 
_refine_ls_number_restraints      4185 
_refine_ls_R_factor_all           0.2189 
_refine_ls_R_factor_gt            0.1694 
_refine_ls_wR_factor_ref          0.4160 
_refine_ls_wR_factor_gt           0.3886 
_refine_ls_goodness_of_fit_ref    1.023 
_refine_ls_restrained_S_all       3.705 
_refine_ls_shift/su_max           0.417 
_refine_ls_shift/su_mean          0.019 
 
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 
O1_1 O 0.8997(13) 0.0976(18) 0.6043(19) 0.254(18) Uani 1 1 d DU . . 
O2_1 O 0.9272(10) 0.1146(15) 0.6879(16) 0.219(14) Uani 1 1 d DU . . 
N3_1 N 0.9103(12) 0.1246(17) 0.640(2) 0.202(14) Uani 1 1 d DU . . 
C4_1 C 0.9000(8) 0.1719(12) 0.6196(14) 0.184(12) Uani 1 1 d GDU . . 
C5_1 C 0.9026(9) 0.1855(16) 0.5827(13) 0.221(18) Uani 1 1 d GU . . 
H5_1 H 0.9076 0.1639 0.5673 0.265 Uiso 1 1 calc R . . 
C6_1 C 0.8981(9) 0.2306(18) 0.5682(12) 0.24(2) Uani 1 1 d GU . . 
H6_1 H 0.8999 0.2398 0.5430 0.288 Uiso 1 1 calc R . . 
C7_1 C 0.8909(10) 0.2621(13) 0.5907(16) 0.232(18) Uani 1 1 d GU . . 
H7_1 H 0.8877 0.2929 0.5808 0.278 Uiso 1 1 calc R . . 
C8_1 C 0.8883(8) 0.2486(14) 0.6276(14) 0.189(13) Uani 1 1 d GDU . . 
C9_1 C 0.8928(8) 0.2035(16) 0.6420(11) 0.180(12) Uani 1 1 d GDU . . 
N10_1 N 0.8893(9) 0.1866(14) 0.6774(14) 0.171(11) Uani 1 1 d DU . . 
C11_1 C 0.8817(12) 0.2169(18) 0.6989(18) 0.169(12) Uani 1 1 d DU . . 
C12_1 C 0.8808(11) 0.2627(18) 0.6887(18) 0.171(12) Uani 1 1 d DU . . 
H12_1 H 0.8784 0.2834 0.7077 0.206 Uiso 1 1 calc R . . 
C13_1 C 0.8832(12) 0.2800(18) 0.6536(19) 0.185(12) Uani 1 1 d DU . . 
O14_1 O 0.8782(12) 0.3254(17) 0.6362(15) 0.231(14) Uani 1 1 d DU . . 
C15_1 C 0.876(2) 0.354(2) 0.667(3) 0.26(2) Uani 1 1 d DU . . 
C16_1 C 0.860(2) 0.395(2) 0.631(3) 0.25(2) Uani 1 1 d DU . . 
C17_1 C 0.839(2) 0.424(2) 0.640(4) 0.30(3) Uani 1 1 d DU . . 
C18_1 C 0.895(2) 0.421(2) 0.646(3) 0.26(3) Uani 1 1 d DU . . 
C19_1 C 0.8768(11) 0.2018(17) 0.7347(17) 0.152(11) Uani 1 1 d DU . . 
O20_1 O 0.8775(9) 0.2302(12) 0.7633(14) 0.185(11) Uani 1 1 d DU . . 
N21_1 N 0.8738(9) 0.1577(14) 0.7332(13) 0.161(10) Uani 1 1 d DU . . 
H21_1 H 0.8757 0.1436 0.7121 0.193 Uiso 1 1 calc R . . 
C22_1 C 0.8678(8) 0.1293(13) 0.7619(13) 0.170(12) Uani 1 1 d GDU . . 
C23_1 C 0.8747(10) 0.1445(12) 0.8073(15) 0.213(17) Uani 1 1 d GU . . 
H23_1 H 0.8812 0.1751 0.8183 0.256 Uiso 1 1 calc R . . 
C24_1 C 0.8722(11) 0.1147(17) 0.8366(13) 0.229(19) Uani 1 1 d GU . . 
H24_1 H 0.8769 0.1251 0.8676 0.275 Uiso 1 1 calc R . . 
C25_1 C 0.8628(12) 0.0699(16) 0.8205(16) 0.27(3) Uani 1 1 d GU . . 
H25_1 H 0.8611 0.0495 0.8405 0.321 Uiso 1 1 calc R . . 
C26_1 C 0.8559(11) 0.0547(11) 0.7751(17) 0.218(18) Uani 1 1 d GDU . . 
C27_1 C 0.8584(9) 0.0845(14) 0.7458(12) 0.175(12) Uani 1 1 d GDU . . 
N28_1 N 0.8525(10) 0.0721(15) 0.7003(15) 0.168(11) Uani 1 1 d DU . . 
C29_1 C 0.8460(15) 0.031(2) 0.685(2) 0.189(14) Uani 1 1 d DU . . 
C30_1 C 0.8435(15) -0.001(2) 0.713(2) 0.218(17) Uani 1 1 d DU . . 
H30_1 H 0.8398 -0.0316 0.7015 0.262 Uiso 1 1 calc R . . 
C31_1 C 0.8459(18) 0.0075(18) 0.755(2) 0.224(18) Uani 1 1 d DU . . 
O32_1 O 0.8460(14) -0.0231(16) 0.786(2) 0.266(19) Uani 1 1 d DU . . 
C33_1 C 0.828(2) -0.065(2) 0.761(3) 0.28(3) Uani 1 1 d DU . . 
C34_1 C 0.836(3) -0.093(2) 0.806(4) 0.30(3) Uani 1 1 d DU . . 
C35_1 C 0.809(3) -0.080(3) 0.812(5) 0.38(5) Uani 1 1 d DU . . 
C36_1 C 0.837(5) -0.142(2) 0.798(6) 0.47(7) Uani 1 1 d DU . . 
C37_1 C 0.8343(13) 0.0176(17) 0.632(2) 0.183(13) Uani 1 1 d DU . . 
O38_1 O 0.8359(10) -0.0235(12) 0.626(2) 0.246(19) Uani 1 1 d DU . . 
N39_1 N 0.8276(9) 0.0538(14) 0.6022(15) 0.180(12) Uani 1 1 d DU . . 
H39_1 H 0.8305 0.0805 0.6159 0.216 Uiso 1 1 calc R . . 
C40_1 C 0.8165(9) 0.0523(13) 0.5511(13) 0.182(13) Uani 1 1 d GDU . . 
C41_1 C 0.8167(10) 0.0142(10) 0.5273(18) 0.203(17) Uani 1 1 d GU . . 
H41_1 H 0.8227 -0.0143 0.5445 0.244 Uiso 1 1 calc R . . 
C42_1 C 0.8080(11) 0.0179(12) 0.4783(19) 0.24(2) Uani 1 1 d GU . . 
H42_1 H 0.8081 -0.0081 0.4620 0.284 Uiso 1 1 calc R . . 
C43_1 C 0.7991(11) 0.0597(15) 0.4531(14) 0.22(2) Uani 1 1 d GU . . 
H43_1 H 0.7931 0.0622 0.4196 0.268 Uiso 1 1 calc R . . 
C44_1 C 0.7989(9) 0.0977(11) 0.4770(14) 0.167(11) Uani 1 1 d GDU . . 
C45_1 C 0.8076(8) 0.0940(11) 0.5260(14) 0.151(9) Uani 1 1 d GDU . . 
N46_1 N 0.8065(9) 0.1286(12) 0.5529(14) 0.148(9) Uani 1 1 d DU . . 
C47_1 C 0.7977(11) 0.1693(16) 0.5297(17) 0.151(11) Uani 1 1 d DU . . 
C48_1 C 0.7915(12) 0.1769(17) 0.4825(18) 0.169(12) Uani 1 1 d DU . . 
H48_1 H 0.7875 0.2067 0.4690 0.203 Uiso 1 1 calc R . . 
C49_1 C 0.7912(14) 0.1415(16) 0.456(2) 0.180(13) Uani 1 1 d DU . . 
O50_1 O 0.7852(14) 0.1453(16) 0.4095(17) 0.239(16) Uani 1 1 d DU . . 
C51_1 C 0.778(3) 0.193(2) 0.390(3) 0.33(4) Uani 1 1 d DU . . 
C52_1 C 0.772(4) 0.188(4) 0.338(4) 0.42(5) Uani 1 1 d DU . . 
C53_1 C 0.734(4) 0.160(4) 0.296(3) 0.46(7) Uani 1 1 d DU . . 
C54_1 C 0.761(6) 0.236(4) 0.314(5) 0.63(13) Uani 1 1 d DU . . 
C55_1 C 0.7900(11) 0.2067(16) 0.5486(17) 0.149(11) Uani 1 1 d DU . . 
O56_1 O 0.7904(8) 0.2468(12) 0.5384(12) 0.167(9) Uani 1 1 d DU . . 
N57_1 N 0.7867(8) 0.1929(11) 0.5835(12) 0.144(9) Uani 1 1 d DU . . 
H57_1 H 0.7889 0.1638 0.5894 0.173 Uiso 1 1 calc R . . 
C58_1 C 0.7802(7) 0.2182(11) 0.6118(10) 0.143(9) Uani 1 1 d GDU . . 
C59_1 C 0.7836(8) 0.2647(11) 0.6175(12) 0.166(12) Uani 1 1 d GU . . 
H59_1 H 0.7876 0.2819 0.5980 0.199 Uiso 1 1 calc R . . 
C60_1 C 0.7812(9) 0.2860(9) 0.6519(14) 0.183(14) Uani 1 1 d GU . . 
H60_1 H 0.7835 0.3178 0.6558 0.220 Uiso 1 1 calc R . . 
C61_1 C 0.7754(9) 0.2609(13) 0.6804(12) 0.190(15) Uani 1 1 d GU . . 
H61_1 H 0.7737 0.2754 0.7039 0.228 Uiso 1 1 calc R . . 
C62_1 C 0.7719(8) 0.2144(12) 0.6746(12) 0.170(12) Uani 1 1 d GDU . . 
C63_1 C 0.7743(7) 0.1930(9) 0.6403(12) 0.147(10) Uani 1 1 d GDU . . 
N64_1 N 0.7699(8) 0.1490(13) 0.6312(13) 0.155(9) Uani 1 1 d DU . . 
C65_1 C 0.7643(12) 0.1229(17) 0.6569(18) 0.163(11) Uani 1 1 d DU . . 
C66_1 C 0.7612(18) 0.143(2) 0.691(2) 0.211(16) Uani 1 1 d DU . . 
H66_1 H 0.7547 0.1239 0.7068 0.253 Uiso 1 1 calc R . . 
C67_1 C 0.7674(15) 0.1890(19) 0.704(2) 0.194(15) Uani 1 1 d DU . . 
O68_1 O 0.7661(12) 0.2078(16) 0.7395(15) 0.243(16) Uani 1 1 d DU . . 
C69_1 C 0.754(2) 0.185(3) 0.762(3) 0.31(3) Uani 1 1 d DU . . 
C70_1 C 0.792(3) 0.166(3) 0.818(4) 0.36(4) Uani 1 1 d DU . . 
C71_1 C 0.782(3) 0.140(3) 0.847(4) 0.36(4) Uani 1 1 d DU . . 
C72_1 C 0.820(2) 0.206(3) 0.859(3) 0.33(4) Uani 1 1 d DU . . 
C73_1 C 0.7552(12) 0.0742(18) 0.6455(19) 0.176(12) Uani 1 1 d DU . . 
O74_1 O 0.7566(9) 0.0468(13) 0.6760(14) 0.191(11) Uani 1 1 d DU . . 
N75_1 N 0.7487(7) 0.0642(11) 0.5990(14) 0.154(9) Uani 1 1 d DU . . 
H75_1 H 0.7505 0.0869 0.5842 0.184 Uiso 1 1 calc R . . 
C76_1 C 0.7394(8) 0.0217(10) 0.5725(15) 0.167(11) Uani 1 1 d GDU . . 
C77_1 C 0.7447(9) -0.0189(14) 0.5977(13) 0.184(14) Uani 1 1 d GU . . 
H77_1 H 0.7521 -0.0190 0.6324 0.221 Uiso 1 1 calc R . . 
C78_1 C 0.7392(9) -0.0593(10) 0.5721(19) 0.206(17) Uani 1 1 d GU . . 
H78_1 H 0.7428 -0.0870 0.5893 0.248 Uiso 1 1 calc R . . 
C79_1 C 0.7283(10) -0.0591(11) 0.5213(19) 0.212(17) Uani 1 1 d GU . . 
H79_1 H 0.7245 -0.0868 0.5039 0.254 Uiso 1 1 calc R . . 
C80_1 C 0.7230(10) -0.0186(15) 0.4961(13) 0.202(16) Uani 1 1 d GU . . 
C81_1 C 0.7285(9) 0.0218(11) 0.5217(15) 0.159(11) Uani 1 1 d GU . . 
N82_1 N 0.7253(10) 0.0622(13) 0.5018(18) 0.166(10) Uani 1 1 d U . . 
C83_1 C 0.7129(13) 0.0663(17) 0.452(2) 0.164(11) Uani 1 1 d DU . . 
C84_1 C 0.7083(13) 0.026(2) 0.423(2) 0.189(14) Uani 1 1 d U . . 
H84_1 H 0.7027 0.0294 0.3902 0.227 Uiso 1 1 calc R . . 
C85_1 C 0.7118(15) -0.0147(19) 0.443(3) 0.206(17) Uani 1 1 d DU . . 
O86_1 O 0.7054(12) -0.0575(13) 0.4228(18) 0.249(17) Uani 1 1 d DU . . 
C87_1 C 0.693(3) -0.0569(19) 0.368(3) 0.31(3) Uani 1 1 d DU . . 
C88_1 C 0.672(3) -0.1051(17) 0.334(3) 0.40(5) Uani 1 1 d DU . . 
C89_1 C 0.689(3) -0.108(3) 0.309(4) 0.42(6) Uani 1 1 d DU . . 
C90_1 C 0.693(6) -0.138(3) 0.381(6) 0.64(11) Uani 1 1 d DU . . 
C91_1 C 0.7031(11) 0.1090(18) 0.423(2) 0.163(12) Uani 1 1 d DU . . 
O92_1 O 0.6974(9) 0.1140(11) 0.3801(15) 0.179(10) Uani 1 1 d DU . . 
N93_1 N 0.7028(8) 0.1417(13) 0.4497(15) 0.160(10) Uani 1 1 d DU I . 
H93_1 H 0.7090 0.1353 0.4806 0.192 Uiso 1 1 calc R . . 
C94_1 C 0.6928(14) 0.1871(15) 0.4295(17) 0.164(12) Uani 1 1 d DU . . 
H94A_1 H 0.6685 0.1871 0.3886 0.197 Uiso 1 1 calc R A 2 
H94B_1 H 0.7147 0.2003 0.4353 0.197 Uiso 1 1 calc R A 2 
C103_1 C 0.6678(9) 0.1892(12) 0.5459(15) 0.136(9) Uani 1 1 d DU . . 
H10C_1 H 0.6925 0.1895 0.5866 0.163 Uiso 1 1 calc R B 2 
H10D_1 H 0.6466 0.2035 0.5406 0.163 Uiso 1 1 calc R B 2 
N104_1 N 0.6573(8) 0.1452(10) 0.5278(12) 0.139(8) Uani 1 1 d DU . . 
H104_1 H 0.6507 0.1390 0.4965 0.167 Uiso 1 1 calc R . . 
C105_1 C 0.6560(11) 0.1100(14) 0.5526(18) 0.148(10) Uani 1 1 d DU . . 
O106_1 O 0.6634(10) 0.1188(12) 0.5946(13) 0.188(11) Uani 1 1 d DU . . 
C107_1 C 0.6502(11) 0.0639(14) 0.5317(19) 0.155(10) Uani 1 1 d DU . . 
C108_1 C 0.6554(14) 0.0263(16) 0.559(2) 0.193(14) Uani 1 1 d DU . . 
H108_1 H 0.6642 0.0295 0.5941 0.232 Uiso 1 1 calc R I . 
C109_1 C 0.6484(16) -0.0182(19) 0.537(2) 0.232(18) Uani 1 1 d DU . . 
O110_1 O 0.6530(13) -0.0539(11) 0.568(2) 0.281(19) Uani 1 1 d DU . . 
C111_1 C 0.639(3) -0.097(3) 0.543(4) 0.44(5) Uani 1 1 d DU . . 
C112_1 C 0.629(4) -0.121(3) 0.573(5) 0.54(8) Uani 1 1 d DU . . 
C113_1 C 0.592(3) -0.095(6) 0.552(6) 0.57(10) Uani 1 1 d DU . . 
C114_1 C 0.664(3) -0.109(4) 0.637(4) 0.43(6) Uani 1 1 d DU . . 
N115_1 N 0.6396(8) 0.0629(11) 0.4814(15) 0.154(9) Uani 1 1 d DU . . 
C116_1 C 0.6314(9) 0.0203(10) 0.4571(17) 0.180(12) Uani 1 1 d GDU . . 
C117_1 C 0.6369(10) -0.0192(15) 0.4841(15) 0.209(14) Uani 1 1 d GDU . . 
C118_1 C 0.6327(11) -0.0606(10) 0.461(2) 0.24(2) Uani 1 1 d GU I . 
H118_1 H 0.6365 -0.0876 0.4796 0.291 Uiso 1 1 calc R . . 
C119_1 C 0.6230(11) -0.0625(9) 0.411(2) 0.25(2) Uani 1 1 d GU . . 
H119_1 H 0.6202 -0.0908 0.3958 0.306 Uiso 1 1 calc R I . 
C120_1 C 0.6175(11) -0.0231(14) 0.3844(16) 0.212(18) Uani 1 1 d GU I . 
H120_1 H 0.6109 -0.0244 0.3504 0.255 Uiso 1 1 calc R . . 
C121_1 C 0.6217(10) 0.0183(10) 0.4073(17) 0.190(13) Uani 1 1 d GDU . . 
N122_1 N 0.6178(13) 0.0609(12) 0.3850(19) 0.191(13) Uani 1 1 d DU . . 
H122_1 H 0.6244 0.0840 0.4065 0.230 Uiso 1 1 calc R . . 
C123_1 C 0.6051(14) 0.0715(19) 0.334(2) 0.185(13) Uani 1 1 d DU . . 
O124_1 O 0.6026(10) 0.0470(17) 0.3044(16) 0.251(19) Uani 1 1 d DU . . 
C125_1 C 0.5978(10) 0.1196(18) 0.3195(16) 0.165(11) Uani 1 1 d DU . . 
C126_1 C 0.5988(11) 0.136(2) 0.2816(16) 0.186(13) Uani 1 1 d DU . . 
H126_1 H 0.6013 0.1175 0.2614 0.223 Uiso 1 1 calc R I . 
C127_1 C 0.5958(12) 0.1848(19) 0.2753(16) 0.183(13) Uani 1 1 d DU . . 
O128_1 O 0.5975(10) 0.2111(17) 0.2427(14) 0.232(15) Uani 1 1 d DU . . 
C129_1 C 0.6081(17) 0.188(3) 0.220(2) 0.26(2) Uani 1 1 d DU . . 
C130_1 C 0.578(2) 0.166(3) 0.164(3) 0.37(5) Uani 1 1 d DU . . 
C131_1 C 0.547(3) 0.203(4) 0.119(3) 0.37(5) Uani 1 1 d DU . . 
C132_1 C 0.601(3) 0.151(4) 0.149(4) 0.42(6) Uani 1 1 d DU . . 
N133_1 N 0.5915(9) 0.1453(11) 0.3464(12) 0.148(9) Uani 1 1 d DU . . 
C134_1 C 0.5857(8) 0.1905(8) 0.3352(11) 0.143(9) Uani 1 1 d GDU . . 
C135_1 C 0.5888(8) 0.2123(12) 0.3019(11) 0.170(12) Uani 1 1 d GDU . . 
C136_1 C 0.5863(9) 0.2589(12) 0.2976(12) 0.185(14) Uani 1 1 d GU I . 
H136_1 H 0.5885 0.2738 0.2748 0.222 Uiso 1 1 calc R . . 
C137_1 C 0.5807(9) 0.2837(9) 0.3265(14) 0.188(14) Uani 1 1 d GU . . 
H137_1 H 0.5789 0.3155 0.3236 0.226 Uiso 1 1 calc R I . 
C138_1 C 0.5775(8) 0.2618(11) 0.3598(12) 0.159(11) Uani 1 1 d GU I . 
H138_1 H 0.5736 0.2788 0.3796 0.191 Uiso 1 1 calc R . . 
C139_1 C 0.5800(8) 0.2152(11) 0.3642(10) 0.152(10) Uani 1 1 d GDU . . 
N140_1 N 0.5761(8) 0.1927(11) 0.3951(12) 0.143(8) Uani 1 1 d DU . . 
H140_1 H 0.5784 0.1634 0.3951 0.172 Uiso 1 1 calc R . . 
C141_1 C 0.5692(10) 0.2076(15) 0.4270(14) 0.135(10) Uani 1 1 d DU . . 
O142_1 O 0.5700(8) 0.2463(11) 0.4378(11) 0.152(8) Uani 1 1 d DU . . 
C143_1 C 0.5647(10) 0.1714(14) 0.4523(15) 0.137(9) Uani 1 1 d DU . . 
C144_1 C 0.5708(13) 0.1797(17) 0.4989(18) 0.170(12) Uani 1 1 d DU . . 
H144_1 H 0.5760 0.2091 0.5139 0.204 Uiso 1 1 calc R I . 
C145_1 C 0.5688(17) 0.1425(17) 0.522(2) 0.196(15) Uani 1 1 d DU . . 
O146_1 O 0.5788(14) 0.1503(16) 0.5712(18) 0.237(15) Uani 1 1 d DU . . 
C147_1 C 0.598(3) 0.193(2) 0.603(3) 0.27(3) Uani 1 1 d DU . . 
C148_1 C 0.618(3) 0.190(3) 0.663(3) 0.35(4) Uani 1 1 d DU . . 
C149_1 C 0.634(4) 0.235(3) 0.694(4) 0.39(5) Uani 1 1 d DU . . 
C150_1 C 0.593(4) 0.168(4) 0.669(4) 0.40(6) Uani 1 1 d DU . . 
N151_1 N 0.5564(8) 0.1313(13) 0.4295(13) 0.151(9) Uani 1 1 d DU . . 
C152_1 C 0.5517(9) 0.0946(11) 0.4490(14) 0.172(12) Uani 1 1 d GDU . . 
C153_1 C 0.5592(9) 0.0991(11) 0.4969(15) 0.187(13) Uani 1 1 d GDU . . 
C154_1 C 0.5590(10) 0.0614(15) 0.5212(13) 0.203(16) Uani 1 1 d GU I . 
H154_1 H 0.5641 0.0645 0.5540 0.244 Uiso 1 1 calc R . . 
C155_1 C 0.5514(10) 0.0192(12) 0.4976(17) 0.204(18) Uani 1 1 d GU . . 
H155_1 H 0.5512 -0.0065 0.5142 0.244 Uiso 1 1 calc R I . 
C156_1 C 0.5439(9) 0.0147(10) 0.4496(17) 0.192(15) Uani 1 1 d GU I . 
H156_1 H 0.5387 -0.0142 0.4335 0.231 Uiso 1 1 calc R . . 
C157_1 C 0.5441(8) 0.0523(14) 0.4253(12) 0.172(11) Uani 1 1 d GDU . . 
N158_1 N 0.5336(9) 0.0489(13) 0.3740(16) 0.169(10) Uani 1 1 d DU . . 
H158_1 H 0.5328 0.0750 0.3609 0.203 Uiso 1 1 calc R . . 
C159_1 C 0.5245(13) 0.0131(19) 0.340(3) 0.191(14) Uani 1 1 d DU . . 
O160_1 O 0.5275(11) -0.0245(13) 0.356(2) 0.228(16) Uani 1 1 d DU . . 
C161_1 C 0.5188(13) 0.0281(19) 0.293(2) 0.193(13) Uani 1 1 d DU . . 
C162_1 C 0.5214(19) -0.005(2) 0.267(3) 0.242(19) Uani 1 1 d DU . . 
H162_1 H 0.5278 -0.0352 0.2790 0.290 Uiso 1 1 calc R I . 
C163_1 C 0.514(2) 0.010(2) 0.221(3) 0.27(2) Uani 1 1 d DU . . 
O164_1 O 0.5180(17) -0.014(2) 0.192(3) 0.34(3) Uani 1 1 d DU . . 
C165_1 C 0.524(3) -0.061(3) 0.208(4) 0.46(7) Uani 1 1 d DU . . 
C166_1 C 0.512(4) -0.089(3) 0.158(5) 0.51(8) Uani 1 1 d DU . . 
C167_1 C 0.538(4) -0.131(4) 0.183(6) 0.48(7) Uani 1 1 d DU . . 
C168_1 C 0.469(3) -0.102(4) 0.120(4) 0.43(6) Uani 1 1 d DU . . 
N169_1 N 0.5089(10) 0.0729(15) 0.2771(16) 0.179(11) Uani 1 1 d DU . . 
C170_1 C 0.5005(10) 0.0849(19) 0.2304(14) 0.215(16) Uani 1 1 d GDU . . 
C171_1 C 0.5035(11) 0.0551(15) 0.202(2) 0.240(18) Uani 1 1 d GDU . . 
C172_1 C 0.4985(12) 0.071(2) 0.1579(19) 0.29(3) Uani 1 1 d GU I . 
H172_1 H 0.5006 0.0503 0.1382 0.348 Uiso 1 1 calc R . . 
C173_1 C 0.4906(12) 0.116(2) 0.1430(14) 0.27(3) Uani 1 1 d GU . . 
H173_1 H 0.4872 0.1264 0.1132 0.330 Uiso 1 1 calc R I . 
C174_1 C 0.4876(11) 0.1455(15) 0.1718(17) 0.25(2) Uani 1 1 d GU I . 
H174_1 H 0.4822 0.1764 0.1617 0.297 Uiso 1 1 calc R . . 
C175_1 C 0.4925(10) 0.1301(17) 0.2155(15) 0.198(14) Uani 1 1 d GDU . . 
N176_1 N 0.4886(10) 0.1603(17) 0.2455(17) 0.195(12) Uani 1 1 d DU . . 
H176_1 H 0.4901 0.1460 0.2698 0.234 Uiso 1 1 calc R . . 
C177_1 C 0.4832(13) 0.205(2) 0.245(2) 0.182(14) Uani 1 1 d DU . . 
O178_1 O 0.4845(8) 0.2299(16) 0.2178(13) 0.227(16) Uani 1 1 d DU . . 
C179_1 C 0.4794(11) 0.2216(18) 0.2830(19) 0.169(12) Uani 1 1 d DU . . 
C180_1 C 0.4812(13) 0.2672(19) 0.2887(18) 0.180(13) Uani 1 1 d DU . . 
H180_1 H 0.4823 0.2871 0.2677 0.216 Uiso 1 1 calc R I . 
C181_1 C 0.4813(16) 0.2810(19) 0.327(2) 0.197(14) Uani 1 1 d DU . . 
O182_1 O 0.4822(10) 0.3233(15) 0.3389(15) 0.202(11) Uani 1 1 d DU . . 
C183_1 C 0.4977(16) 0.3580(17) 0.327(2) 0.208(16) Uani 1 1 d DU . . 
C184_1 C 0.5030(16) 0.405(2) 0.351(3) 0.27(3) Uani 1 1 d DU . . 
C185_1 C 0.4629(16) 0.417(2) 0.331(3) 0.31(4) Uani 1 1 d DU . . 
C186_1 C 0.5146(18) 0.438(2) 0.332(3) 0.32(4) Uani 1 1 d DU . . 
N187_1 N 0.4747(9) 0.1903(14) 0.3045(14) 0.168(11) Uani 1 1 d DU . . 
C188_1 C 0.4680(9) 0.2031(16) 0.3363(13) 0.186(14) Uani 1 1 d GDU . . 
C189_1 C 0.4718(9) 0.2486(14) 0.3487(14) 0.180(12) Uani 1 1 d GDU . . 
C190_1 C 0.4702(9) 0.2631(12) 0.3864(16) 0.199(15) Uani 1 1 d GU I . 
H190_1 H 0.4727 0.2942 0.3950 0.238 Uiso 1 1 calc R . . 
C191_1 C 0.4649(10) 0.2322(17) 0.4117(14) 0.219(19) Uani 1 1 d GU . . 
H191_1 H 0.4638 0.2421 0.4374 0.262 Uiso 1 1 calc R I . 
C192_1 C 0.4611(10) 0.1867(15) 0.3992(16) 0.222(18) Uani 1 1 d GU I . 
H192_1 H 0.4575 0.1655 0.4164 0.266 Uiso 1 1 calc R . . 
C193_1 C 0.4627(10) 0.1722(11) 0.3615(17) 0.194(13) Uani 1 1 d GDU . . 
N194_1 N 0.4568(12) 0.1243(16) 0.348(2) 0.205(14) Uani 1 1 d DU . . 
O195_1 O 0.4651(10) 0.0960(17) 0.3812(16) 0.227(15) Uani 1 1 d DU . . 
O196_1 O 0.4383(17) 0.1141(16) 0.300(2) 0.256(19) Uani 1 1 d DU . . 
O1_2 O 0.7297(12) 0.6359(16) 0.780(2) 0.248(19) Uani 1 1 d DU . . 
O2_2 O 0.7866(12) 0.6537(15) 0.8131(14) 0.226(16) Uani 1 1 d DU . . 
N3_2 N 0.7604(14) 0.6268(15) 0.7950(17) 0.188(12) Uani 1 1 d DU . . 
C4_2 C 0.7692(13) 0.5798(11) 0.7968(15) 0.174(12) Uani 1 1 d GDU . . 
C5_2 C 0.8086(11) 0.5660(13) 0.8374(13) 0.192(15) Uani 1 1 d GU . . 
H5_2 H 0.8292 0.5874 0.8622 0.230 Uiso 1 1 calc R . . 
C6_2 C 0.8181(9) 0.5208(15) 0.8418(13) 0.207(17) Uani 1 1 d GU . . 
H6_2 H 0.8451 0.5114 0.8695 0.248 Uiso 1 1 calc R . . 
C7_2 C 0.7880(13) 0.4895(11) 0.8055(17) 0.197(16) Uani 1 1 d GU . . 
H7_2 H 0.7945 0.4587 0.8084 0.236 Uiso 1 1 calc R . . 
C8_2 C 0.7486(11) 0.5033(13) 0.7649(15) 0.182(12) Uani 1 1 d GDU . . 
C9_2 C 0.7391(8) 0.5485(15) 0.7606(13) 0.190(14) Uani 1 1 d GDU . . 
N10_2 N 0.7016(12) 0.5644(15) 0.7190(16) 0.182(12) Uani 1 1 d DU . . 
C11_2 C 0.6746(16) 0.532(2) 0.683(2) 0.182(13) Uani 1 1 d DU . . 
C12_2 C 0.6790(15) 0.4855(18) 0.685(2) 0.171(12) Uani 1 1 d DU . . 
H12_2 H 0.6576 0.4651 0.6598 0.206 Uiso 1 1 calc R . . 
C13_2 C 0.7177(16) 0.4729(19) 0.727(2) 0.192(14) Uani 1 1 d DU . . 
O14_2 O 0.7295(12) 0.4278(15) 0.7355(16) 0.208(12) Uani 1 1 d DU . . 
C15_2 C 0.702(2) 0.3924(18) 0.699(3) 0.24(2) Uani 1 1 d DU . . 
C16_2 C 0.7218(19) 0.349(2) 0.706(3) 0.24(2) Uani 1 1 d DU . . 
C17_2 C 0.689(2) 0.317(2) 0.660(3) 0.28(3) Uani 1 1 d DU . . 
C18_2 C 0.7433(19) 0.329(2) 0.764(2) 0.26(2) Uani 1 1 d DU . . 
C19_2 C 0.6337(16) 0.5488(19) 0.639(2) 0.173(13) Uani 1 1 d DU . . 
O20_2 O 0.6047(12) 0.5215(14) 0.6118(16) 0.208(13) Uani 1 1 d DU . . 
N21_2 N 0.6276(12) 0.5932(15) 0.6299(15) 0.176(11) Uani 1 1 d DU . . 
H21_2 H 0.6500 0.6084 0.6538 0.211 Uiso 1 1 calc R . . 
C22_2 C 0.5949(11) 0.6220(15) 0.5919(13) 0.182(13) Uani 1 1 d GDU . . 
C23_2 C 0.5560(14) 0.6070(14) 0.5575(18) 0.227(18) Uani 1 1 d GU . . 
H23_2 H 0.5509 0.5763 0.5582 0.272 Uiso 1 1 calc R . . 
C24_2 C 0.5245(9) 0.637(2) 0.5220(14) 0.24(2) Uani 1 1 d GU . . 
H24_2 H 0.4979 0.6267 0.4985 0.294 Uiso 1 1 calc R . . 
C25_2 C 0.5320(12) 0.6819(18) 0.5209(15) 0.25(2) Uani 1 1 d GU . . 
H25_2 H 0.5105 0.7024 0.4967 0.298 Uiso 1 1 calc R . . 
C26_2 C 0.5709(15) 0.6969(13) 0.5553(19) 0.214(15) Uani 1 1 d GDU . . 
C27_2 C 0.6023(10) 0.6669(16) 0.5908(14) 0.186(12) Uani 1 1 d GDU . . 
N28_2 N 0.6411(12) 0.6785(15) 0.6216(15) 0.172(10) Uani 1 1 d DU . . 
C29_2 C 0.6492(19) 0.7224(18) 0.622(2) 0.186(13) Uani 1 1 d DU . . 
C30_2 C 0.620(2) 0.756(2) 0.588(2) 0.215(16) Uani 1 1 d DU . . 
H30_2 H 0.6263 0.7865 0.5880 0.259 Uiso 1 1 calc R . . 
C31_2 C 0.581(2) 0.743(2) 0.554(3) 0.240(19) Uani 1 1 d DU . . 
O32_2 O 0.5462(16) 0.7663(18) 0.5164(18) 0.262(18) Uani 1 1 d DU . . 
C33_2 C 0.551(3) 0.813(2) 0.508(4) 0.33(3) Uani 1 1 d DU . . 
C34_2 C 0.513(3) 0.841(3) 0.472(5) 0.40(6) Uani 1 1 d DU . . 
C35_2 C 0.521(4) 0.890(2) 0.476(6) 0.62(13) Uani 1 1 d DU . . 
C36_2 C 0.488(4) 0.828(5) 0.481(7) 0.49(7) Uani 1 1 d DU . . 
C37_2 C 0.6909(19) 0.7340(17) 0.656(2) 0.180(12) Uani 1 1 d DU . . 
O38_2 O 0.7022(15) 0.7731(12) 0.6651(17) 0.232(16) Uani 1 1 d DU . . 
N39_2 N 0.7144(12) 0.7002(13) 0.6697(15) 0.173(11) Uani 1 1 d DU . . 
H39_2 H 0.7024 0.6739 0.6583 0.208 Uiso 1 1 calc R . . 
C40_2 C 0.7535(9) 0.6979(13) 0.6983(13) 0.175(12) Uani 1 1 d GDU . . 
C41_2 C 0.7784(14) 0.7352(9) 0.7239(15) 0.200(17) Uani 1 1 d GU . . 
H41_2 H 0.7678 0.7641 0.7189 0.241 Uiso 1 1 calc R . . 
C42_2 C 0.8189(13) 0.7301(12) 0.7569(15) 0.216(19) Uani 1 1 d GU . . 
H42_2 H 0.8359 0.7556 0.7744 0.260 Uiso 1 1 calc R . . 
C43_2 C 0.8344(9) 0.6878(15) 0.7643(13) 0.219(19) Uani 1 1 d GU . . 
H43_2 H 0.8620 0.6844 0.7868 0.263 Uiso 1 1 calc R . . 
C44_2 C 0.8095(11) 0.6505(10) 0.7386(14) 0.167(11) Uani 1 1 d GDU . . 
C45_2 C 0.7690(11) 0.6555(10) 0.7056(13) 0.164(11) Uani 1 1 d GDU . . 
N46_2 N 0.7446(10) 0.6189(12) 0.6787(13) 0.145(9) Uani 1 1 d DU . . 
C47_2 C 0.7593(12) 0.5783(14) 0.6840(14) 0.139(9) Uani 1 1 d DU . . 
C48_2 C 0.8003(13) 0.5701(17) 0.7209(17) 0.166(12) Uani 1 1 d DU . . 
H48_2 H 0.8111 0.5406 0.7305 0.199 Uiso 1 1 calc R . . 
C49_2 C 0.8241(14) 0.6087(17) 0.742(2) 0.207(18) Uani 1 1 d DU . . 
O50_2 O 0.8650(10) 0.6006(17) 0.7772(17) 0.240(16) Uani 1 1 d DU . . 
C51_2 C 0.8749(15) 0.557(3) 0.768(4) 0.35(5) Uani 1 1 d DU . . 
C52_2 C 0.9210(19) 0.566(4) 0.806(5) 0.56(8) Uani 1 1 d DU . . 
C53_2 C 0.937(3) 0.520(5) 0.808(8) 0.58(10) Uani 1 1 d DU . . 
C54_2 C 0.938(3) 0.572(7) 0.865(5) 0.77(13) Uani 1 1 d DU . . 
C55_2 C 0.7300(14) 0.5417(16) 0.6494(18) 0.147(11) Uani 1 1 d DU . . 
O56_2 O 0.7410(9) 0.5023(11) 0.6591(11) 0.160(9) Uani 1 1 d DU . . 
N57_2 N 0.6922(10) 0.5571(12) 0.6062(14) 0.147(9) Uani 1 1 d DU . . 
H57_2 H 0.6896 0.5865 0.6031 0.177 Uiso 1 1 calc R . . 
C58_2 C 0.6569(8) 0.5328(12) 0.5662(11) 0.156(10) Uani 1 1 d GDU . . 
C59_2 C 0.6548(9) 0.4862(11) 0.5656(12) 0.179(13) Uani 1 1 d GU . . 
H59_2 H 0.6784 0.4690 0.5927 0.214 Uiso 1 1 calc R . . 
C60_2 C 0.6183(12) 0.4647(10) 0.5252(15) 0.202(15) Uani 1 1 d GU . . 
H60_2 H 0.6169 0.4328 0.5248 0.242 Uiso 1 1 calc R . . 
C61_2 C 0.5839(9) 0.4898(14) 0.4855(13) 0.212(18) Uani 1 1 d GU . . 
H61_2 H 0.5589 0.4751 0.4579 0.254 Uiso 1 1 calc R . . 
C62_2 C 0.5859(8) 0.5365(13) 0.4862(12) 0.189(13) Uani 1 1 d GDU . . 
C63_2 C 0.6224(11) 0.5580(9) 0.5265(14) 0.161(11) Uani 1 1 d GDU . . 
N64_2 N 0.6259(12) 0.6032(13) 0.5242(17) 0.169(10) Uani 1 1 d DU . . 
C65_2 C 0.5947(14) 0.6284(19) 0.486(2) 0.175(12) Uani 1 1 d DU . . 
C66_2 C 0.5559(15) 0.609(2) 0.446(2) 0.207(15) Uani 1 1 d DU . . 
H66_2 H 0.5332 0.6276 0.4186 0.249 Uiso 1 1 calc R . . 
C67_2 C 0.5521(14) 0.562(2) 0.4470(19) 0.195(14) Uani 1 1 d DU . . 
O68_2 O 0.5156(11) 0.5398(17) 0.4064(16) 0.228(14) Uani 1 1 d DU . . 
C69_2 C 0.4822(19) 0.563(3) 0.358(3) 0.28(3) Uani 1 1 d DU . . 
C70_2 C 0.462(2) 0.584(3) 0.374(3) 0.32(3) Uani 1 1 d DU . . 
C71_2 C 0.424(2) 0.609(4) 0.321(5) 0.46(7) Uani 1 1 d DU . . 
C72_2 C 0.447(2) 0.542(3) 0.385(4) 0.32(4) Uani 1 1 d DU . . 
C73_2 C 0.6013(16) 0.6774(19) 0.4854(19) 0.176(12) Uani 1 1 d DU . . 
O74_2 O 0.5735(13) 0.7040(16) 0.4583(18) 0.232(16) Uani 1 1 d DU . . 
N75_2 N 0.6393(12) 0.6876(12) 0.5134(15) 0.164(10) Uani 1 1 d DU . . 
H75_2 H 0.6552 0.6644 0.5258 0.197 Uiso 1 1 calc R . . 
C76_2 C 0.6572(13) 0.7311(11) 0.5257(15) 0.184(13) Uani 1 1 d GDU . . 
C77_2 C 0.6361(11) 0.7709(15) 0.5098(15) 0.202(15) Uani 1 1 d GU . . 
H77_2 H 0.6090 0.7701 0.4903 0.242 Uiso 1 1 calc R . . 
C78_2 C 0.6549(15) 0.8120(11) 0.5223(18) 0.23(2) Uani 1 1 d GU . . 
H78_2 H 0.6405 0.8392 0.5114 0.280 Uiso 1 1 calc R . . 
C79_2 C 0.6947(15) 0.8132(12) 0.5508(18) 0.223(18) Uani 1 1 d GU . . 
H79_2 H 0.7075 0.8412 0.5594 0.268 Uiso 1 1 calc R . . 
C80_2 C 0.7157(11) 0.7733(16) 0.5668(15) 0.202(14) Uani 1 1 d GU . . 
C81_2 C 0.6969(13) 0.7323(12) 0.5542(15) 0.182(12) Uani 1 1 d GU . . 
N82_2 N 0.7153(14) 0.6880(14) 0.5647(16) 0.176(11) Uani 1 1 d U . . 
C83_2 C 0.7553(16) 0.6847(16) 0.5948(17) 0.161(11) Uani 1 1 d DU . . 
C84_2 C 0.782(2) 0.722(2) 0.616(2) 0.220(18) Uani 1 1 d U . . 
H84_2 H 0.8094 0.7208 0.6385 0.264 Uiso 1 1 calc R . . 
C85_2 C 0.758(2) 0.764(2) 0.598(3) 0.212(16) Uani 1 1 d DU . . 
O86_2 O 0.7768(16) 0.8042(14) 0.611(2) 0.258(17) Uani 1 1 d DU . . 
C87_2 C 0.8185(19) 0.801(2) 0.643(3) 0.36(5) Uani 1 1 d DU . . 
C88_2 C 0.833(2) 0.851(2) 0.653(3) 0.37(5) Uani 1 1 d DU . . 
C89_2 C 0.876(2) 0.848(2) 0.692(3) 0.31(4) Uani 1 1 d DU . . 
C90_2 C 0.816(2) 0.8628(14) 0.592(3) 0.28(3) Uani 1 1 d DU . . 
C91_2 C 0.7691(15) 0.6394(16) 0.6010(17) 0.157(11) Uani 1 1 d DU . . 
O92_2 O 0.8055(12) 0.6334(13) 0.6304(15) 0.200(12) Uani 1 1 d DU . . 
N93_2 N 0.7411(11) 0.6070(12) 0.5727(13) 0.150(9) Uani 1 1 d DU . . 
H93_2 H 0.7163 0.6137 0.5539 0.180 Uiso 1 1 calc R . . 
C94_2 C 0.7514(12) 0.5620(14) 0.5733(16) 0.144(10) Uani 1 1 d DU . . 
H94A_2 H 0.7672 0.5487 0.6109 0.173 Uiso 1 1 calc R C 2 
H94B_2 H 0.7679 0.5618 0.5654 0.173 Uiso 1 1 calc R C 2 
C103_2 C 0.6093(12) 0.5613(14) 0.4073(18) 0.153(11) Uani 1 1 d DU . . 
H10C_2 H 0.5925 0.5477 0.3695 0.184 Uiso 1 1 calc R D 2 
H10D_2 H 0.5937 0.5613 0.4167 0.184 Uiso 1 1 calc R D 2 
N104_2 N 0.6172(11) 0.6061(12) 0.4046(14) 0.152(9) Uani 1 1 d DU . . 
H104_2 H 0.6421 0.6114 0.4228 0.183 Uiso 1 1 calc R . . 
C105_2 C 0.5934(14) 0.6419(15) 0.3790(19) 0.156(11) Uani 1 1 d DU . . 
O106_2 O 0.5578(10) 0.6338(11) 0.3494(13) 0.175(10) Uani 1 1 d DU . . 
C107_2 C 0.6132(14) 0.6853(14) 0.3905(18) 0.161(11) Uani 1 1 d DU E . 
C108_2 C 0.5894(14) 0.7234(14) 0.3712(17) 0.158(11) Uani 1 1 d DU . . 
H108_2 H 0.5622 0.7185 0.3505 0.190 Uiso 1 1 calc R I . 
C109_2 C 0.6013(15) 0.7667(16) 0.379(2) 0.189(13) Uani 1 1 d DU E . 
O110_2 O 0.5828(15) 0.8059(12) 0.3650(19) 0.241(16) Uani 1 1 d DU . . 
C111_2 C 0.602(4) 0.843(3) 0.368(6) 0.31(7) Uani 0.40 1 d PDU E 1 
C112_2 C 0.575(5) 0.875(4) 0.318(6) 0.34(8) Uani 0.40 1 d PDU E 1 
C113_2 C 0.580(9) 0.867(11) 0.279(10) 0.48(11) Uani 0.40 1 d PDU E 1 
C114_2 C 0.532(4) 0.863(4) 0.285(6) 0.32(8) Uani 0.40 1 d PDU E 1 
C11'_2 C 0.544(2) 0.805(3) 0.338(5) 0.27(4) Uani 0.60 1 d PDU E 2 
C12'_2 C 0.527(3) 0.853(4) 0.328(4) 0.34(7) Uani 0.60 1 d PDU E 2 
C13'_2 C 0.548(3) 0.872(3) 0.385(4) 0.24(4) Uani 0.60 1 d PDU E 2 
C14'_2 C 0.488(4) 0.875(4) 0.282(4) 0.33(7) Uani 0.60 1 d PDU E 2 
N115_2 N 0.6497(11) 0.6862(10) 0.4141(13) 0.141(8) Uani 1 1 d DU E 2 
C116_2 C 0.6634(11) 0.7268(8) 0.4233(13) 0.156(10) Uani 1 1 d GDU E 2 
C117_2 C 0.6414(9) 0.7659(11) 0.4063(14) 0.183(13) Uani 1 1 d GDU E 2 
C118_2 C 0.6595(13) 0.8076(8) 0.4199(15) 0.213(18) Uani 1 1 d GU E 2 
H118_2 H 0.6445 0.8344 0.4082 0.256 Uiso 1 1 calc R E 2 
C119_2 C 0.6997(13) 0.8101(9) 0.4505(15) 0.213(19) Uani 1 1 d GU E 2 
H119_2 H 0.7121 0.8386 0.4598 0.256 Uiso 1 1 calc R E 2 
C120_2 C 0.7217(9) 0.7710(13) 0.4676(13) 0.203(16) Uani 1 1 d GU E 2 
H120_2 H 0.7492 0.7727 0.4885 0.244 Uiso 1 1 calc R E 2 
C121_2 C 0.7036(11) 0.7293(10) 0.4540(14) 0.172(12) Uani 1 1 d GDU E 2 
N122_2 N 0.7238(13) 0.6880(13) 0.4652(15) 0.177(11) Uani 1 1 d DU E 2 
H122_2 H 0.7076 0.6649 0.4485 0.212 Uiso 1 1 calc R E 2 
C123_2 C 0.7631(17) 0.6756(19) 0.496(2) 0.188(14) Uani 1 1 d DU E 2 
O124_2 O 0.7911(12) 0.7028(13) 0.5223(15) 0.194(11) Uani 1 1 d DU E 2 
C125_2 C 0.7672(14) 0.6276(16) 0.4919(18) 0.160(11) Uani 1 1 d DU E 2 
C126_2 C 0.8053(15) 0.6123(19) 0.530(2) 0.185(14) Uani 1 1 d DU E 2 
H126_2 H 0.8273 0.6320 0.5546 0.222 Uiso 1 1 calc R E 2 
C127_2 C 0.8102(13) 0.5647(18) 0.532(2) 0.195(16) Uani 1 1 d DU E 2 
O128_2 O 0.8439(10) 0.5401(17) 0.5665(14) 0.237(15) Uani 1 1 d DU E 2 
C129_2 C 0.8790(17) 0.560(3) 0.612(3) 0.29(3) Uani 1 1 d DU E 2 
C130_2 C 0.894(3) 0.581(3) 0.589(3) 0.36(4) Uani 1 1 d DU E 2 
C131_2 C 0.923(4) 0.613(4) 0.635(6) 0.51(7) Uani 1 1 d DU E 2 
C132_2 C 0.915(3) 0.547(5) 0.583(4) 0.44(6) Uani 1 1 d DU E 2 
N133_2 N 0.7336(10) 0.6034(11) 0.4534(13) 0.141(8) Uani 1 1 d DU E 2 
C134_2 C 0.7391(8) 0.5581(8) 0.4546(12) 0.136(9) Uani 1 1 d GDU E 2 
C135_2 C 0.7757(7) 0.5363(11) 0.4929(10) 0.160(11) Uani 1 1 d GDU E 2 
C136_2 C 0.7776(7) 0.4899(11) 0.4903(12) 0.167(12) Uani 1 1 d GU E 2 
H136_2 H 0.8026 0.4750 0.5164 0.200 Uiso 1 1 calc R E 2 
C137_2 C 0.7430(10) 0.4653(8) 0.4495(14) 0.179(14) Uani 1 1 d GU E 2 
H137_2 H 0.7444 0.4336 0.4477 0.214 Uiso 1 1 calc R E 2 
C138_2 C 0.7065(8) 0.4871(10) 0.4112(11) 0.151(10) Uani 1 1 d GU E 2 
H138_2 H 0.6829 0.4703 0.3833 0.181 Uiso 1 1 calc R E 2 
C139_2 C 0.7045(6) 0.5335(10) 0.4138(10) 0.145(10) Uani 1 1 d GDU E 2 
N140_2 N 0.6699(9) 0.5573(11) 0.3729(12) 0.145(9) Uani 1 1 d DU E 2 
H140_2 H 0.6732 0.5866 0.3752 0.174 Uiso 1 1 calc R E 2 
C141_2 C 0.6313(12) 0.5435(15) 0.3291(17) 0.144(10) Uani 1 1 d DU E 2 
O142_2 O 0.6219(9) 0.5037(11) 0.3196(14) 0.168(10) Uani 1 1 d DU E 2 
C143_2 C 0.6040(12) 0.5833(16) 0.2961(17) 0.153(11) Uani 1 1 d DU E 2 
C144_2 C 0.5634(12) 0.5725(17) 0.2631(16) 0.168(12) Uani 1 1 d DU E 2 
H144_2 H 0.5551 0.5429 0.2616 0.201 Uiso 1 1 calc R E 2 
C145_2 C 0.5363(13) 0.6084(15) 0.2331(17) 0.173(13) Uani 1 1 d DU E 2 
O146_2 O 0.4972(11) 0.6050(15) 0.2039(18) 0.233(14) Uani 1 1 d DU E 2 
C147_2 C 0.4828(17) 0.557(2) 0.198(3) 0.30(3) Uani 1 1 d DU E 2 
C148_2 C 0.448(2) 0.564(3) 0.192(4) 0.34(4) Uani 1 1 d DU E 2 
C149_2 C 0.414(2) 0.584(3) 0.136(4) 0.34(4) Uani 1 1 d DU E 2 
C150_2 C 0.435(3) 0.518(3) 0.196(5) 0.41(6) Uani 1 1 d DU E 2 
N151_2 N 0.6180(10) 0.6218(12) 0.3025(13) 0.148(9) Uani 1 1 d DU E 2 
C152_2 C 0.5906(10) 0.6556(11) 0.2721(12) 0.163(11) Uani 1 1 d GDU E 2 
C153_2 C 0.5503(11) 0.6520(12) 0.2410(14) 0.183(13) Uani 1 1 d GDU E 2 
C154_2 C 0.5264(8) 0.6901(16) 0.2167(14) 0.211(17) Uani 1 1 d GU E 2 
H154_2 H 0.4989 0.6876 0.1954 0.253 Uiso 1 1 calc R E 2 
C155_2 C 0.5426(12) 0.7317(12) 0.2235(15) 0.24(2) Uani 1 1 d GU E 2 
H155_2 H 0.5262 0.7577 0.2069 0.284 Uiso 1 1 calc R E 2 
C156_2 C 0.5828(13) 0.7353(11) 0.2546(15) 0.204(16) Uani 1 1 d GU E 2 
H156_2 H 0.5939 0.7638 0.2592 0.245 Uiso 1 1 calc R E 2 
C157_2 C 0.6068(8) 0.6972(14) 0.2789(12) 0.177(13) Uani 1 1 d GDU E 2 
N158_2 N 0.6483(12) 0.6959(15) 0.3100(15) 0.184(12) Uani 1 1 d DU E 2 
H158_2 H 0.6594 0.6693 0.3182 0.220 Uiso 1 1 calc R E 2 
C159_2 C 0.6719(19) 0.7329(19) 0.328(2) 0.193(14) Uani 1 1 d DU E 2 
O160_2 O 0.6635(16) 0.7743(14) 0.3180(17) 0.235(16) Uani 1 1 d DU E 2 
C161_2 C 0.714(2) 0.718(2) 0.360(3) 0.205(15) Uani 1 1 d DU E 2 
C162_2 C 0.746(2) 0.747(2) 0.392(3) 0.240(19) Uani 1 1 d DU E 2 
H162_2 H 0.7398 0.7773 0.3910 0.288 Uiso 1 1 calc R E 2 
C163_2 C 0.786(2) 0.740(2) 0.426(3) 0.25(2) Uani 1 1 d DU E 2 
O164_2 O 0.8113(19) 0.777(2) 0.455(3) 0.32(2) Uani 1 1 d DU E 2 
C165_2 C 0.797(2) 0.820(3) 0.456(5) 0.40(5) Uani 1 1 d DU E 2 
C166_2 C 0.833(3) 0.847(3) 0.477(5) 0.49(7) Uani 1 1 d DU E 2 
C167_2 C 0.829(3) 0.895(3) 0.490(6) 0.42(6) Uani 1 1 d DU E 2 
C168_2 C 0.871(2) 0.826(4) 0.533(5) 0.43(6) Uani 1 1 d DU E 2 
N169_2 N 0.7207(13) 0.6765(16) 0.3572(16) 0.187(12) Uani 1 1 d DU E 2 
C170_2 C 0.7594(10) 0.6629(17) 0.3898(17) 0.211(16) Uani 1 1 d GDU E 2 
C171_2 C 0.7911(16) 0.6929(13) 0.423(2) 0.236(19) Uani 1 1 d GDU E 2 
C172_2 C 0.8295(13) 0.6781(17) 0.4531(19) 0.30(3) Uani 1 1 d GU E 2 
H172_2 H 0.8511 0.6986 0.4756 0.365 Uiso 1 1 calc R E 2 
C173_2 C 0.8362(9) 0.6332(19) 0.4507(17) 0.25(2) Uani 1 1 d GU E 2 
H173_2 H 0.8625 0.6230 0.4715 0.297 Uiso 1 1 calc R E 2 
C174_2 C 0.8046(13) 0.6031(14) 0.4177(18) 0.226(19) Uani 1 1 d GU E 2 
H174_2 H 0.8092 0.5724 0.4160 0.271 Uiso 1 1 calc R E 2 
C175_2 C 0.7662(10) 0.6180(16) 0.3873(14) 0.187(13) Uani 1 1 d GDU E 2 
N176_2 N 0.7300(11) 0.5911(16) 0.3472(16) 0.182(12) Uani 1 1 d DU E 2 
H176_2 H 0.7068 0.6047 0.3255 0.219 Uiso 1 1 calc R E 2 
C177_2 C 0.7307(14) 0.5454(18) 0.3420(18) 0.164(12) Uani 1 1 d DU E 2 
O178_2 O 0.7580(10) 0.5195(14) 0.3713(13) 0.192(13) Uani 1 1 d DU E 2 
C179_2 C 0.6878(14) 0.5294(18) 0.2931(18) 0.161(11) Uani 1 1 d DU E 2 
C180_2 C 0.6785(16) 0.4842(19) 0.284(2) 0.178(13) Uani 1 1 d DU E 2 
H180_2 H 0.6993 0.4627 0.3060 0.214 Uiso 1 1 calc R E 2 
C181_2 C 0.6407(16) 0.4702(19) 0.246(2) 0.189(13) Uani 1 1 d DU E 2 
O182_2 O 0.6307(13) 0.4240(16) 0.240(2) 0.223(13) Uani 1 1 d DU E 2 
C183_2 C 0.664(2) 0.3947(19) 0.286(3) 0.26(3) Uani 1 1 d DU E 2 
C184_2 C 0.646(2) 0.349(2) 0.272(3) 0.25(2) Uani 1 1 d DU E 2 
C185_2 C 0.627(2) 0.332(2) 0.216(3) 0.29(3) Uani 1 1 d DU E 2 
C186_2 C 0.674(3) 0.315(2) 0.319(3) 0.35(5) Uani 1 1 d DU E 2 
N187_2 N 0.6592(11) 0.5593(13) 0.2620(13) 0.162(10) Uani 1 1 d DU E 2 
C188_2 C 0.6206(8) 0.5449(17) 0.2175(12) 0.179(12) Uani 1 1 d GDU E 2 
C189_2 C 0.6106(12) 0.4996(15) 0.2103(14) 0.185(13) Uani 1 1 d GDU E 2 
C190_2 C 0.5711(14) 0.4864(13) 0.1675(18) 0.234(18) Uani 1 1 d GU E 2 
H190_2 H 0.5642 0.4555 0.1626 0.281 Uiso 1 1 calc R E 2 
C191_2 C 0.5416(9) 0.5184(19) 0.1318(14) 0.25(2) Uani 1 1 d GU E 2 
H191_2 H 0.5146 0.5093 0.1025 0.300 Uiso 1 1 calc R E 2 
C192_2 C 0.5516(11) 0.5636(17) 0.1390(15) 0.25(2) Uani 1 1 d GU E 2 
H192_2 H 0.5314 0.5855 0.1146 0.295 Uiso 1 1 calc R E 2 
C193_2 C 0.5911(14) 0.5769(12) 0.1818(17) 0.202(14) Uani 1 1 d GDU E 2 
N194_2 N 0.5962(19) 0.6253(18) 0.178(2) 0.226(16) Uani 1 1 d DU E 2 
O195_2 O 0.6268(14) 0.6388(16) 0.1905(17) 0.231(15) Uani 1 1 d DU E 2 
O196_2 O 0.5749(13) 0.6524(19) 0.1699(18) 0.256(18) Uani 1 1 d DU E 2 
O1_3 O 0.739(2) 0.3991(14) 0.628(3) 0.40(4) Uani 1 1 d . F 2 
C2_3 C 0.8246(17) 0.6457(12) 0.952(2) 0.33(5) Uani 1 1 d GDU G 2 
C3_3 C 0.8655(15) 0.6394(16) 0.994(2) 0.31(4) Uani 1 1 d GDU G 2 
H3_3 H 0.8829 0.6646 1.0101 0.369 Uiso 1 1 calc R G 2 
C4_3 C 0.8811(11) 0.596(2) 1.0128(19) 0.37(5) Uani 1 1 d GDU G 2 
H4_3 H 0.9091 0.5920 1.0417 0.439 Uiso 1 1 calc R G 2 
C5_3 C 0.8557(18) 0.5595(14) 0.989(2) 0.27(3) Uani 1 1 d GDU G 2 
H5_3 H 0.8664 0.5300 1.0021 0.330 Uiso 1 1 calc R G 2 
C6_3 C 0.8148(16) 0.5658(15) 0.947(2) 0.23(2) Uani 1 1 d GDU G 2 
H6_3 H 0.7974 0.5406 0.9308 0.281 Uiso 1 1 calc R G 2 
C7_3 C 0.7992(10) 0.609(2) 0.9281(15) 0.219(18) Uani 1 1 d GDU G 2 
H7_3 H 0.7712 0.6132 0.8992 0.263 Uiso 1 1 calc R G 2 
C8_3 C 0.8085(11) 0.6942(8) 0.9394(9) 0.74(18) Uani 1 1 d DU G 2 
H8A_3 H 0.8295 0.7137 0.9709 1.107 Uiso 1 1 calc R G 2 
H8B_3 H 0.7857 0.6944 0.9349 1.107 Uiso 1 1 calc R G 2 
H8C_3 H 0.8002 0.7050 0.9049 1.107 Uiso 1 1 calc R G 2 
O9_3 O 0.6047(6) 0.3518(8) 0.4668(9) 0.42(5) Uani 1 1 d R G 2 
O11_3 O 0.8693(9) 0.6905(8) 0.6503(19) 0.43(5) Uani 1 1 d R G 2 
O12_3 O 0.8035(8) 0.4400(8) 0.6728(12) 0.31(3) Uani 1 1 d R G 2 
O13_3 O 0.6204(7) 0.3067(8) 0.5526(11) 0.30(2) Uani 1 1 d R G 2 
O14_3 O 0.6558(7) 0.0646(8) 0.2770(9) 0.46(5) Uani 1 1 d R G 2 
C15_3 C 0.8633(14) 0.3984(12) 0.815(2) 0.26(2) Uani 1 1 d GDU H 2 
C16_3 C 0.8597(10) 0.363(2) 0.7854(13) 0.206(17) Uani 1 1 d GDU H 2 
H16_3 H 0.8596 0.3682 0.7575 0.247 Uiso 1 1 calc R H 2 
C17_3 C 0.8564(9) 0.3190(15) 0.7963(17) 0.22(2) Uani 1 1 d GDU H 2 
H17_3 H 0.8540 0.2946 0.7758 0.268 Uiso 1 1 calc R H 2 
C18_3 C 0.8565(12) 0.3110(13) 0.837(2) 0.26(2) Uani 1 1 d GDU H 2 
H18_3 H 0.8542 0.2811 0.8447 0.309 Uiso 1 1 calc R H 2 
C19_3 C 0.8601(16) 0.347(2) 0.867(2) 0.29(3) Uani 1 1 d GDU H 2 
H19_3 H 0.8602 0.3411 0.8952 0.344 Uiso 1 1 calc R H 2 
C20_3 C 0.8634(17) 0.3903(16) 0.856(2) 0.29(3) Uani 1 1 d GDU H 2 
H20_3 H 0.8659 0.4147 0.8769 0.351 Uiso 1 1 calc R H 2 
C21_3 C 0.859(3) 0.447(3) 0.802(5) 0.38(5) Uani 1 1 d DU H 2 
H21A_3 H 0.8854 0.4615 0.8289 0.573 Uiso 1 1 calc R H 2 
H21B_3 H 0.8418 0.4615 0.8044 0.573 Uiso 1 1 calc R H 2 
H21C_3 H 0.8475 0.4508 0.7638 0.573 Uiso 1 1 calc R H 2 
C5_4 C 0.6860(10) 0.2153(14) 0.4589(15) 0.135(9) Uani 1 1 d U I 2 
N6_4 N 0.6810(9) 0.1922(8) 0.4902(14) 0.135(6) Uani 1 1 d U I 2 
C7_4 C 0.6744(10) 0.2168(16) 0.5154(16) 0.136(9) Uani 1 1 d U I 2 
C8_4 C 0.6732(15) 0.2610(17) 0.516(2) 0.172(13) Uani 1 1 d U I 2 
H8_4 H 0.6650 0.2761 0.5310 0.207 Uiso 1 1 calc R I 2 
C9_4 C 0.684(2) 0.2856(13) 0.492(3) 0.201(14) Uani 1 1 d DU I 2 
C10_4 C 0.6872(13) 0.2609(16) 0.4602(19) 0.157(11) Uani 1 1 d U I 2 
H10_4 H 0.6901 0.2764 0.4385 0.189 Uiso 1 1 calc R I 2 
O11_4 O 0.6933(15) 0.3285(10) 0.5083(18) 0.241(16) Uani 1 1 d DU I 2 
C12_4 C 0.713(2) 0.3518(16) 0.497(4) 0.31(3) Uani 1 1 d DU I 2 
H12A_4 H 0.6964 0.3550 0.4564 0.366 Uiso 1 1 calc R I 2 
H12B_4 H 0.7385 0.3364 0.5148 0.366 Uiso 1 1 calc R I 2 
C15_4 C 0.7143(12) 0.5344(13) 0.5295(17) 0.134(8) Uani 1 1 d U I 2 
N16_4 N 0.6782(12) 0.5573(8) 0.4862(15) 0.131(6) Uani 1 1 d U I 2 
C17_4 C 0.6458(13) 0.5317(17) 0.4496(16) 0.140(9) Uani 1 1 d U I 2 
C18_4 C 0.6446(15) 0.4872(17) 0.446(2) 0.170(13) Uani 1 1 d U I 2 
H18_4 H 0.6207 0.4711 0.4172 0.204 Uiso 1 1 calc R I 2 
C19_4 C 0.6838(16) 0.4640(13) 0.492(3) 0.211(19) Uani 1 1 d DU I 2 
C20_4 C 0.7144(14) 0.4898(14) 0.528(2) 0.162(13) Uani 1 1 d U I 2 
H20_4 H 0.7393 0.4754 0.5568 0.195 Uiso 1 1 calc R I 2 
O21_4 O 0.6829(13) 0.4204(10) 0.484(2) 0.32(3) Uani 1 1 d DU I 2 
C22_4 C 0.7219(17) 0.3989(16) 0.526(4) 0.41(6) Uani 1 1 d DU I 2 
H22A_4 H 0.7304 0.3955 0.5624 0.494 Uiso 1 1 calc R I 2 
H22B_4 H 0.7424 0.4160 0.5315 0.494 Uiso 1 1 calc R I 2 
 
 
_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 
O1_1 N3_1 1.21(4) . ? 
O2_1 N3_1 1.23(4) . ? 
N3_1 C4_1 1.49(5) . ? 
C4_1 C5_1 1.3900 . ? 
C4_1 C9_1 1.3900 . ? 
C5_1 C6_1 1.3900 . ? 
C6_1 C7_1 1.3900 . ? 
C7_1 C8_1 1.3900 . ? 
C8_1 C9_1 1.3900 . ? 
C8_1 C13_1 1.41(5) . ? 
C9_1 N10_1 1.41(4) . ? 
N10_1 C11_1 1.35(4) . ? 
C11_1 C12_1 1.40(5) . ? 
C11_1 C19_1 1.45(5) . ? 
C12_1 C13_1 1.36(5) . ? 
C13_1 O14_1 1.42(5) . ? 
O14_1 C15_1 1.42(5) . ? 
C15_1 C16_1 1.47(6) . ? 
C16_1 C17_1 1.53(6) . ? 
C16_1 C18_1 1.55(6) . ? 
C19_1 O20_1 1.26(4) . ? 
C19_1 N21_1 1.32(4) . ? 
N21_1 C22_1 1.45(4) . ? 
C22_1 C23_1 1.3900 . ? 
C22_1 C27_1 1.3900 . ? 
C23_1 C24_1 1.3900 . ? 
C24_1 C25_1 1.3900 . ? 
C25_1 C26_1 1.3900 . ? 
C26_1 C27_1 1.3900 . ? 
C26_1 C31_1 1.48(5) . ? 
C27_1 N28_1 1.39(4) . ? 
N28_1 C29_1 1.28(5) . ? 
C29_1 C30_1 1.39(5) . ? 
C29_1 C37_1 1.50(5) . ? 
C30_1 C31_1 1.36(5) . ? 
C31_1 O32_1 1.39(5) . ? 
O32_1 C33_1 1.42(5) . ? 
C33_1 C34_1 1.52(6) . ? 
C34_1 C35_1 1.49(6) . ? 
C34_1 C36_1 1.49(6) . ? 
C37_1 O38_1 1.25(4) . ? 
C37_1 N39_1 1.35(5) . ? 
N39_1 C40_1 1.39(4) . ? 
C40_1 C41_1 1.3900 . ? 
C40_1 C45_1 1.3900 . ? 
C41_1 C42_1 1.3900 . ? 
C42_1 C43_1 1.3900 . ? 
C43_1 C44_1 1.3900 . ? 
C44_1 C45_1 1.3900 . ? 
C44_1 C49_1 1.40(5) . ? 
C45_1 N46_1 1.40(3) . ? 
N46_1 C47_1 1.33(4) . ? 
C47_1 C48_1 1.41(5) . ? 
C47_1 C55_1 1.45(5) . ? 
C48_1 C49_1 1.37(5) . ? 
C49_1 O50_1 1.38(4) . ? 
O50_1 C51_1 1.50(6) . ? 
C51_1 C52_1 1.59(6) . ? 
C52_1 C53_1 1.52(7) . ? 
C52_1 C54_1 1.53(7) . ? 
C55_1 O56_1 1.24(4) . ? 
C55_1 N57_1 1.35(4) . ? 
N57_1 C58_1 1.41(3) . ? 
C58_1 C59_1 1.3900 . ? 
C58_1 C63_1 1.3900 . ? 
C59_1 C60_1 1.3900 . ? 
C60_1 C61_1 1.3900 . ? 
C61_1 C62_1 1.3900 . ? 
C62_1 C67_1 1.38(5) . ? 
C62_1 C63_1 1.3900 . ? 
C63_1 N64_1 1.33(4) . ? 
N64_1 C65_1 1.32(4) . ? 
C65_1 C66_1 1.39(5) . ? 
C65_1 C73_1 1.48(5) . ? 
C66_1 C67_1 1.41(5) . ? 
C67_1 O68_1 1.35(5) . ? 
O68_1 C69_1 1.42(5) . ? 
C69_1 C70_1 1.52(7) . ? 
C70_1 C72_1 1.55(6) . ? 
C70_1 C71_1 1.57(6) . ? 
C73_1 O74_1 1.27(4) . ? 
C73_1 N75_1 1.40(5) . ? 
N75_1 C76_1 1.42(3) . ? 
C76_1 C77_1 1.3900 . ? 
C76_1 C81_1 1.3900 . ? 
C77_1 C78_1 1.3900 . ? 
C78_1 C79_1 1.3900 . ? 
C79_1 C80_1 1.3900 . ? 
C80_1 C81_1 1.3900 . ? 
C80_1 C85_1 1.46(7) . ? 
C81_1 N82_1 1.33(4) . ? 
N82_1 C83_1 1.32(5) . ? 
C83_1 C84_1 1.45(6) . ? 
C83_1 C91_1 1.47(5) . ? 
C84_1 C85_1 1.35(7) . ? 
C85_1 O86_1 1.37(5) . ? 
O86_1 C87_1 1.50(6) . ? 
C87_1 C88_1 1.66(6) . ? 
C88_1 C90_1 1.49(7) . ? 
C88_1 C89_1 1.56(7) . ? 
C91_1 O92_1 1.26(4) . ? 
C91_1 N93_1 1.34(4) . ? 
N93_1 C94_1 1.43(4) . ? 
C94_1 C5_4 1.50(5) . ? 
C103_1 N104_1 1.38(4) . ? 
C103_1 C7_4 1.51(5) . ? 
N104_1 C105_1 1.37(4) . ? 
C105_1 O106_1 1.22(4) . ? 
C105_1 C107_1 1.47(5) . ? 
C107_1 C108_1 1.35(4) . ? 
C107_1 N115_1 1.38(4) . ? 
C108_1 C109_1 1.44(5) . ? 
C109_1 O110_1 1.40(5) . ? 
C109_1 C117_1 1.44(5) . ? 
O110_1 C111_1 1.41(6) . ? 
C111_1 C112_1 1.57(7) . ? 
C112_1 C113_1 1.54(7) . ? 
C112_1 C114_1 1.56(7) . ? 
N115_1 C116_1 1.41(4) . ? 
C116_1 C117_1 1.3900 . ? 
C116_1 C121_1 1.3900 . ? 
C117_1 C118_1 1.3900 . ? 
C118_1 C119_1 1.3900 . ? 
C119_1 C120_1 1.3900 . ? 
C120_1 C121_1 1.3900 . ? 
C121_1 N122_1 1.41(4) . ? 
N122_1 C123_1 1.39(5) . ? 
C123_1 O124_1 1.17(4) . ? 
C123_1 C125_1 1.47(5) . ? 
C125_1 N133_1 1.37(4) . ? 
C125_1 C126_1 1.40(5) . ? 
C126_1 C127_1 1.44(5) . ? 
C127_1 O128_1 1.40(5) . ? 
C127_1 C135_1 1.41(5) . ? 
O128_1 C129_1 1.36(5) . ? 
C129_1 C130_1 1.48(6) . ? 
C130_1 C132_1 1.56(6) . ? 
C130_1 C131_1 1.58(6) . ? 
N133_1 C134_1 1.37(3) . ? 
C134_1 C135_1 1.3900 . ? 
C134_1 C139_1 1.3900 . ? 
C135_1 C136_1 1.3900 . ? 
C136_1 C137_1 1.3900 . ? 
C137_1 C138_1 1.3900 . ? 
C138_1 C139_1 1.3900 . ? 
C139_1 N140_1 1.35(3) . ? 
N140_1 C141_1 1.40(4) . ? 
C141_1 O142_1 1.20(4) . ? 
C141_1 C143_1 1.48(4) . ? 
C143_1 N151_1 1.32(4) . ? 
C143_1 C144_1 1.40(4) . ? 
C144_1 C145_1 1.40(5) . ? 
C145_1 O146_1 1.37(5) . ? 
C145_1 C153_1 1.43(5) . ? 
O146_1 C147_1 1.49(5) . ? 
C147_1 C148_1 1.48(6) . ? 
C148_1 C149_1 1.52(6) . ? 
C148_1 C150_1 1.52(6) . ? 
N151_1 C152_1 1.37(4) . ? 
C152_1 C153_1 1.3900 . ? 
C152_1 C157_1 1.3900 . ? 
C153_1 C154_1 1.3900 . ? 
C154_1 C155_1 1.3900 . ? 
C155_1 C156_1 1.3900 . ? 
C156_1 C157_1 1.3900 . ? 
C157_1 N158_1 1.42(4) . ? 
N158_1 C159_1 1.38(5) . ? 
C159_1 O160_1 1.19(5) . ? 
C159_1 C161_1 1.47(5) . ? 
C161_1 C162_1 1.39(5) . ? 
C161_1 N169_1 1.39(5) . ? 
C162_1 C163_1 1.39(6) . ? 
C163_1 O164_1 1.35(6) . ? 
C163_1 C171_1 1.41(6) . ? 
O164_1 C165_1 1.46(7) . ? 
C165_1 C166_1 1.55(7) . ? 
C166_1 C167_1 1.52(7) . ? 
C166_1 C168_1 1.52(7) . ? 
N169_1 C170_1 1.36(4) . ? 
C170_1 C171_1 1.3900 . ? 
C170_1 C175_1 1.3900 . ? 
C171_1 C172_1 1.3900 . ? 
C172_1 C173_1 1.3900 . ? 
C173_1 C174_1 1.3900 . ? 
C174_1 C175_1 1.3900 . ? 
C175_1 N176_1 1.46(4) . ? 
N176_1 C177_1 1.36(5) . ? 
C177_1 O178_1 1.20(4) . ? 
C177_1 C179_1 1.50(5) . ? 
C179_1 N187_1 1.29(4) . ? 
C179_1 C180_1 1.36(5) . ? 
C180_1 C181_1 1.35(5) . ? 
C181_1 O182_1 1.31(5) . ? 
C181_1 C189_1 1.46(5) . ? 
O182_1 C183_1 1.48(5) . ? 
C183_1 C184_1 1.56(5) . ? 
C184_1 C186_1 1.48(6) . ? 
C184_1 C185_1 1.54(5) . ? 
N187_1 C188_1 1.37(4) . ? 
C188_1 C189_1 1.3900 . ? 
C188_1 C193_1 1.3900 . ? 
C189_1 C190_1 1.3900 . ? 
C190_1 C191_1 1.3900 . ? 
C191_1 C192_1 1.3900 . ? 
C192_1 C193_1 1.3900 . ? 
C193_1 N194_1 1.46(5) . ? 
N194_1 O196_1 1.21(5) . ? 
N194_1 O195_1 1.22(4) . ? 
O1_2 N3_2 1.19(4) . ? 
O2_2 N3_2 1.22(4) . ? 
N3_2 C4_2 1.45(4) . ? 
C4_2 C5_2 1.3900 . ? 
C4_2 C9_2 1.3900 . ? 
C5_2 C6_2 1.3900 . ? 
C6_2 C7_2 1.3900 . ? 
C7_2 C8_2 1.3900 . ? 
C8_2 C9_2 1.3900 . ? 
C8_2 C13_2 1.40(5) . ? 
C9_2 N10_2 1.35(4) . ? 
N10_2 C11_2 1.36(5) . ? 
C11_2 C12_2 1.39(5) . ? 
C11_2 C19_2 1.46(5) . ? 
C12_2 C13_2 1.36(5) . ? 
C13_2 O14_2 1.41(5) . ? 
O14_2 C15_2 1.44(5) . ? 
C15_2 C16_2 1.53(6) . ? 
C16_2 C17_2 1.51(5) . ? 
C16_2 C18_2 1.55(5) . ? 
C19_2 O20_2 1.27(4) . ? 
C19_2 N21_2 1.34(5) . ? 
N21_2 C22_2 1.40(4) . ? 
C22_2 C23_2 1.3900 . ? 
C22_2 C27_2 1.3900 . ? 
C23_2 C24_2 1.3900 . ? 
C24_2 C25_2 1.3900 . ? 
C25_2 C26_2 1.3900 . ? 
C26_2 C27_2 1.3900 . ? 
C26_2 C31_2 1.45(6) . ? 
C27_2 N28_2 1.37(4) . ? 
N28_2 C29_2 1.35(5) . ? 
C29_2 C30_2 1.43(5) . ? 
C29_2 C37_2 1.47(5) . ? 
C30_2 C31_2 1.38(6) . ? 
C31_2 O32_2 1.36(5) . ? 
O32_2 C33_2 1.45(6) . ? 
C33_2 C34_2 1.51(7) . ? 
C34_2 C36_2 1.46(7) . ? 
C34_2 C35_2 1.50(6) . ? 
C37_2 O38_2 1.22(4) . ? 
C37_2 N39_2 1.32(5) . ? 
N39_2 C40_2 1.36(4) . ? 
C40_2 C41_2 1.3900 . ? 
C40_2 C45_2 1.3900 . ? 
C41_2 C42_2 1.3900 . ? 
C42_2 C43_2 1.3900 . ? 
C43_2 C44_2 1.3900 . ? 
C44_2 C49_2 1.39(5) . ? 
C44_2 C45_2 1.3900 . ? 
C45_2 N46_2 1.37(3) . ? 
N46_2 C47_2 1.34(4) . ? 
C47_2 C48_2 1.41(4) . ? 
C47_2 C55_2 1.48(5) . ? 
C48_2 C49_2 1.40(5) . ? 
C49_2 O50_2 1.41(5) . ? 
O50_2 C51_2 1.48(6) . ? 
C51_2 C52_2 1.59(6) . ? 
C52_2 C54_2 1.54(7) . ? 
C52_2 C53_2 1.54(7) . ? 
C55_2 O56_2 1.23(4) . ? 
C55_2 N57_2 1.36(4) . ? 
N57_2 C58_2 1.40(3) . ? 
C58_2 C59_2 1.3900 . ? 
C58_2 C63_2 1.3900 . ? 
C59_2 C60_2 1.3900 . ? 
C60_2 C61_2 1.3900 . ? 
C61_2 C62_2 1.3900 . ? 
C62_2 C67_2 1.37(5) . ? 
C62_2 C63_2 1.3900 . ? 
C63_2 N64_2 1.37(4) . ? 
N64_2 C65_2 1.31(5) . ? 
C65_2 C66_2 1.42(5) . ? 
C65_2 C73_2 1.49(5) . ? 
C66_2 C67_2 1.43(5) . ? 
C67_2 O68_2 1.40(5) . ? 
O68_2 C69_2 1.41(5) . ? 
C69_2 C70_2 1.50(6) . ? 
C70_2 C71_2 1.57(6) . ? 
C70_2 C72_2 1.61(6) . ? 
C73_2 O74_2 1.22(4) . ? 
C73_2 N75_2 1.35(5) . ? 
N75_2 C76_2 1.44(4) . ? 
C76_2 C77_2 1.3900 . ? 
C76_2 C81_2 1.3900 . ? 
C77_2 C78_2 1.3900 . ? 
C78_2 C79_2 1.3900 . ? 
C79_2 C80_2 1.3900 . ? 
C80_2 C81_2 1.3900 . ? 
C80_2 C85_2 1.49(8) . ? 
C81_2 N82_2 1.48(5) . ? 
N82_2 C83_2 1.39(5) . ? 
C83_2 C84_2 1.44(6) . ? 
C83_2 C91_2 1.45(5) . ? 
C84_2 C85_2 1.49(9) . ? 
C85_2 O86_2 1.37(5) . ? 
O86_2 C87_2 1.44(6) . ? 
C87_2 C88_2 1.57(6) . ? 
C88_2 C89_2 1.45(6) . ? 
C88_2 C90_2 1.64(6) . ? 
C91_2 O92_2 1.25(4) . ? 
C91_2 N93_2 1.35(4) . ? 
N93_2 C94_2 1.42(4) . ? 
C94_2 C15_4 1.51(5) . ? 
C103_2 N104_2 1.40(4) . ? 
C103_2 C17_4 1.52(5) . ? 
N104_2 C105_2 1.34(4) . ? 
C105_2 O106_2 1.24(4) . ? 
C105_2 C107_2 1.48(5) . ? 
C107_2 N115_2 1.30(4) . ? 
C107_2 C108_2 1.40(4) . ? 
C108_2 C109_2 1.35(5) . ? 
C109_2 O110_2 1.33(4) . ? 
C109_2 C117_2 1.42(5) . ? 
O110_2 C11'_2 1.38(6) . ? 
O110_2 C111_2 1.39(7) . ? 
C111_2 C112_2 1.52(6) . ? 
C112_2 C114_2 1.53(7) . ? 
C112_2 C113_2 1.53(7) . ? 
C11'_2 C12'_2 1.55(6) . ? 
C12'_2 C14'_2 1.49(6) . ? 
C12'_2 C13'_2 1.51(7) . ? 
N115_2 C116_2 1.30(3) . ? 
C116_2 C117_2 1.3900 . ? 
C116_2 C121_2 1.3900 . ? 
C117_2 C118_2 1.3900 . ? 
C118_2 C119_2 1.3900 . ? 
C119_2 C120_2 1.3900 . ? 
C120_2 C121_2 1.3900 . ? 
C121_2 N122_2 1.44(4) . ? 
N122_2 C123_2 1.40(5) . ? 
C123_2 O124_2 1.24(4) . ? 
C123_2 C125_2 1.46(5) . ? 
C125_2 N133_2 1.35(4) . ? 
C125_2 C126_2 1.36(5) . ? 
C126_2 C127_2 1.43(5) . ? 
C127_2 O128_2 1.35(5) . ? 
C127_2 C135_2 1.44(4) . ? 
O128_2 C129_2 1.37(5) . ? 
C129_2 C130_2 1.51(6) . ? 
C130_2 C131_2 1.47(6) . ? 
C130_2 C132_2 1.55(7) . ? 
N133_2 C134_2 1.37(3) . ? 
C134_2 C135_2 1.3900 . ? 
C134_2 C139_2 1.3900 . ? 
C135_2 C136_2 1.3900 . ? 
C136_2 C137_2 1.3900 . ? 
C137_2 C138_2 1.3900 . ? 
C138_2 C139_2 1.3900 . ? 
C139_2 N140_2 1.38(3) . ? 
N140_2 C141_2 1.37(4) . ? 
C141_2 O142_2 1.23(4) . ? 
C141_2 C143_2 1.51(5) . ? 
C143_2 N151_2 1.27(4) . ? 
C143_2 C144_2 1.43(5) . ? 
C144_2 C145_2 1.41(5) . ? 
C145_2 O146_2 1.36(4) . ? 
C145_2 C153_2 1.40(5) . ? 
O146_2 C147_2 1.54(5) . ? 
C147_2 C148_2 1.54(6) . ? 
C148_2 C149_2 1.50(6) . ? 
C148_2 C150_2 1.54(6) . ? 
N151_2 C152_2 1.37(3) . ? 
C152_2 C153_2 1.3900 . ? 
C152_2 C157_2 1.3900 . ? 
C153_2 C154_2 1.3900 . ? 
C154_2 C155_2 1.3900 . ? 
C155_2 C156_2 1.3900 . ? 
C156_2 C157_2 1.3900 . ? 
C157_2 N158_2 1.44(4) . ? 
N158_2 C159_2 1.37(5) . ? 
C159_2 O160_2 1.26(5) . ? 
C159_2 C161_2 1.50(5) . ? 
C161_2 N169_2 1.30(5) . ? 
C161_2 C162_2 1.39(6) . ? 
C162_2 C163_2 1.36(6) . ? 
C163_2 O164_2 1.39(5) . ? 
C163_2 C171_2 1.43(5) . ? 
O164_2 C165_2 1.48(6) . ? 
C165_2 C166_2 1.50(7) . ? 
C166_2 C167_2 1.54(7) . ? 
C166_2 C168_2 1.54(7) . ? 
N169_2 C170_2 1.38(4) . ? 
C170_2 C171_2 1.3900 . ? 
C170_2 C175_2 1.3900 . ? 
C171_2 C172_2 1.3900 . ? 
C172_2 C173_2 1.3900 . ? 
C173_2 C174_2 1.3900 . ? 
C174_2 C175_2 1.3900 . ? 
C175_2 N176_2 1.46(4) . ? 
N176_2 C177_2 1.37(5) . ? 
C177_2 O178_2 1.20(4) . ? 
C177_2 C179_2 1.53(5) . ? 
C179_2 N187_2 1.31(4) . ? 
C179_2 C180_2 1.38(5) . ? 
C180_2 C181_2 1.34(5) . ? 
C181_2 C189_2 1.35(5) . ? 
C181_2 O182_2 1.42(5) . ? 
O182_2 C183_2 1.47(5) . ? 
C183_2 C184_2 1.49(5) . ? 
C184_2 C185_2 1.48(5) . ? 
C184_2 C186_2 1.53(6) . ? 
N187_2 C188_2 1.38(4) . ? 
C188_2 C189_2 1.3900 . ? 
C188_2 C193_2 1.3900 . ? 
C189_2 C190_2 1.3900 . ? 
C190_2 C191_2 1.3900 . ? 
C191_2 C192_2 1.3900 . ? 
C192_2 C193_2 1.3900 . ? 
C193_2 N194_2 1.48(5) . ? 
N194_2 O196_2 1.17(5) . ? 
N194_2 O195_2 1.26(5) . ? 
C2_3 C3_3 1.3900 . ? 
C2_3 C7_3 1.3900 . ? 
C2_3 C8_3 1.54(4) . ? 
C3_3 C4_3 1.3900 . ? 
C4_3 C5_3 1.3900 . ? 
C5_3 C6_3 1.3900 . ? 
C6_3 C7_3 1.3900 . ? 
C15_3 C16_3 1.3900 . ? 
C15_3 C20_3 1.3900 . ? 
C15_3 C21_3 1.49(8) . ? 
C16_3 C17_3 1.3900 . ? 
C17_3 C18_3 1.3900 . ? 
C18_3 C19_3 1.3900 . ? 
C19_3 C20_3 1.3900 . ? 
C5_4 C10_4 1.36(5) . ? 
C5_4 N6_4 1.41(5) . ? 
N6_4 C7_4 1.31(5) . ? 
C7_4 C8_4 1.32(5) . ? 
C8_4 C9_4 1.42(7) . ? 
C9_4 O11_4 1.33(4) . ? 
C9_4 C10_4 1.39(6) . ? 
O11_4 C12_4 1.42(5) . ? 
C12_4 C22_4 1.58(6) . ? 
C15_4 C20_4 1.33(5) . ? 
C15_4 N16_4 1.41(5) . ? 
N16_4 C17_4 1.34(5) . ? 
C17_4 C18_4 1.33(5) . ? 
C18_4 C19_4 1.50(6) . ? 
C19_4 C20_4 1.30(6) . ? 
C19_4 O21_4 1.32(4) . ? 
O21_4 C22_4 1.46(5) . ? 
 
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 
O1_1 N3_1 O2_1 124(5) . . ? 
O1_1 N3_1 C4_1 114(5) . . ? 
O2_1 N3_1 C4_1 122(5) . . ? 
C5_1 C4_1 C9_1 120.0 . . ? 
C5_1 C4_1 N3_1 118(4) . . ? 
C9_1 C4_1 N3_1 121(4) . . ? 
C4_1 C5_1 C6_1 120.0 . . ? 
C7_1 C6_1 C5_1 120.0 . . ? 
C6_1 C7_1 C8_1 120.0 . . ? 
C9_1 C8_1 C7_1 120.0 . . ? 
C9_1 C8_1 C13_1 118(4) . . ? 
C7_1 C8_1 C13_1 121(4) . . ? 
C8_1 C9_1 C4_1 120.0 . . ? 
C8_1 C9_1 N10_1 124(4) . . ? 
C4_1 C9_1 N10_1 116(4) . . ? 
C11_1 N10_1 C9_1 117(4) . . ? 
N10_1 C11_1 C12_1 120(5) . . ? 
N10_1 C11_1 C19_1 120(5) . . ? 
C12_1 C11_1 C19_1 121(5) . . ? 
C13_1 C12_1 C11_1 125(5) . . ? 
C12_1 C13_1 C8_1 116(5) . . ? 
C12_1 C13_1 O14_1 128(5) . . ? 
C8_1 C13_1 O14_1 115(5) . . ? 
C15_1 O14_1 C13_1 111(4) . . ? 
O14_1 C15_1 C16_1 98(6) . . ? 
C15_1 C16_1 C17_1 108(5) . . ? 
C15_1 C16_1 C18_1 111(5) . . ? 
C17_1 C16_1 C18_1 110(5) . . ? 
O20_1 C19_1 N21_1 130(4) . . ? 
O20_1 C19_1 C11_1 120(5) . . ? 
N21_1 C19_1 C11_1 111(4) . . ? 
C19_1 N21_1 C22_1 128(4) . . ? 
C23_1 C22_1 C27_1 120.0 . . ? 
C23_1 C22_1 N21_1 122(3) . . ? 
C27_1 C22_1 N21_1 117(3) . . ? 
C24_1 C23_1 C22_1 120.0 . . ? 
C23_1 C24_1 C25_1 120.0 . . ? 
C26_1 C25_1 C24_1 120.0 . . ? 
C27_1 C26_1 C25_1 120.0 . . ? 
C27_1 C26_1 C31_1 116(4) . . ? 
C25_1 C26_1 C31_1 124(4) . . ? 
C26_1 C27_1 C22_1 120.0 . . ? 
C26_1 C27_1 N28_1 124(3) . . ? 
C22_1 C27_1 N28_1 116(3) . . ? 
C29_1 N28_1 C27_1 119(5) . . ? 
N28_1 C29_1 C30_1 120(6) . . ? 
N28_1 C29_1 C37_1 120(5) . . ? 
C30_1 C29_1 C37_1 119(6) . . ? 
C31_1 C30_1 C29_1 125(6) . . ? 
C30_1 C31_1 O32_1 128(6) . . ? 
C30_1 C31_1 C26_1 115(5) . . ? 
O32_1 C31_1 C26_1 117(5) . . ? 
C31_1 O32_1 C33_1 117(5) . . ? 
O32_1 C33_1 C34_1 105(5) . . ? 
C35_1 C34_1 C36_1 115(5) . . ? 
C35_1 C34_1 C33_1 111(5) . . ? 
C36_1 C34_1 C33_1 112(6) . . ? 
O38_1 C37_1 N39_1 132(6) . . ? 
O38_1 C37_1 C29_1 116(5) . . ? 
N39_1 C37_1 C29_1 112(5) . . ? 
C37_1 N39_1 C40_1 125(5) . . ? 
C41_1 C40_1 C45_1 120.0 . . ? 
C41_1 C40_1 N39_1 126(3) . . ? 
C45_1 C40_1 N39_1 114(3) . . ? 
C40_1 C41_1 C42_1 120.0 . . ? 
C43_1 C42_1 C41_1 120.0 . . ? 
C42_1 C43_1 C44_1 120.0 . . ? 
C45_1 C44_1 C43_1 120.0 . . ? 
C45_1 C44_1 C49_1 115(3) . . ? 
C43_1 C44_1 C49_1 125(3) . . ? 
C44_1 C45_1 C40_1 120.0 . . ? 
C44_1 C45_1 N46_1 126(3) . . ? 
C40_1 C45_1 N46_1 114(3) . . ? 
C47_1 N46_1 C45_1 115(4) . . ? 
N46_1 C47_1 C48_1 122(4) . . ? 
N46_1 C47_1 C55_1 121(4) . . ? 
C48_1 C47_1 C55_1 117(4) . . ? 
C49_1 C48_1 C47_1 120(5) . . ? 
C48_1 C49_1 O50_1 125(5) . . ? 
C48_1 C49_1 C44_1 121(4) . . ? 
O50_1 C49_1 C44_1 115(4) . . ? 
C49_1 O50_1 C51_1 111(4) . . ? 
O50_1 C51_1 C52_1 101(6) . . ? 
C53_1 C52_1 C54_1 106(6) . . ? 
C53_1 C52_1 C51_1 105(6) . . ? 
C54_1 C52_1 C51_1 103(6) . . ? 
O56_1 C55_1 N57_1 124(4) . . ? 
O56_1 C55_1 C47_1 124(4) . . ? 
N57_1 C55_1 C47_1 112(4) . . ? 
C55_1 N57_1 C58_1 130(4) . . ? 
C59_1 C58_1 C63_1 120.0 . . ? 
C59_1 C58_1 N57_1 124(3) . . ? 
C63_1 C58_1 N57_1 115(3) . . ? 
C58_1 C59_1 C60_1 120.0 . . ? 
C61_1 C60_1 C59_1 120.0 . . ? 
C62_1 C61_1 C60_1 120.0 . . ? 
C67_1 C62_1 C63_1 119(3) . . ? 
C67_1 C62_1 C61_1 120(3) . . ? 
C63_1 C62_1 C61_1 120.0 . . ? 
N64_1 C63_1 C62_1 123(3) . . ? 
N64_1 C63_1 C58_1 117(3) . . ? 
C62_1 C63_1 C58_1 120.0 . . ? 
C65_1 N64_1 C63_1 120(4) . . ? 
N64_1 C65_1 C66_1 119(5) . . ? 
N64_1 C65_1 C73_1 124(4) . . ? 
C66_1 C65_1 C73_1 116(5) . . ? 
C65_1 C66_1 C67_1 123(5) . . ? 
O68_1 C67_1 C62_1 122(5) . . ? 
O68_1 C67_1 C66_1 123(5) . . ? 
C62_1 C67_1 C66_1 115(4) . . ? 
C67_1 O68_1 C69_1 124(5) . . ? 
O68_1 C69_1 C70_1 104(5) . . ? 
C69_1 C70_1 C72_1 110(6) . . ? 
C69_1 C70_1 C71_1 108(5) . . ? 
C72_1 C70_1 C71_1 105(5) . . ? 
O74_1 C73_1 N75_1 128(5) . . ? 
O74_1 C73_1 C65_1 125(5) . . ? 
N75_1 C73_1 C65_1 107(4) . . ? 
C73_1 N75_1 C76_1 128(4) . . ? 
C77_1 C76_1 C81_1 120.0 . . ? 
C77_1 C76_1 N75_1 123(3) . . ? 
C81_1 C76_1 N75_1 117(3) . . ? 
C76_1 C77_1 C78_1 120.0 . . ? 
C77_1 C78_1 C79_1 120.0 . . ? 
C80_1 C79_1 C78_1 120.0 . . ? 
C79_1 C80_1 C81_1 120.0 . . ? 
C79_1 C80_1 C85_1 124(4) . . ? 
C81_1 C80_1 C85_1 116(4) . . ? 
N82_1 C81_1 C80_1 124(4) . . ? 
N82_1 C81_1 C76_1 116(4) . . ? 
C80_1 C81_1 C76_1 120.0 . . ? 
C83_1 N82_1 C81_1 120(4) . . ? 
N82_1 C83_1 C84_1 120(5) . . ? 
N82_1 C83_1 C91_1 125(5) . . ? 
C84_1 C83_1 C91_1 115(5) . . ? 
C85_1 C84_1 C83_1 120(6) . . ? 
C84_1 C85_1 O86_1 134(6) . . ? 
C84_1 C85_1 C80_1 119(5) . . ? 
O86_1 C85_1 C80_1 107(5) . . ? 
C85_1 O86_1 C87_1 111(5) . . ? 
O86_1 C87_1 C88_1 110(5) . . ? 
C90_1 C88_1 C89_1 108(6) . . ? 
C90_1 C88_1 C87_1 103(5) . . ? 
C89_1 C88_1 C87_1 97(5) . . ? 
O92_1 C91_1 N93_1 126(5) . . ? 
O92_1 C91_1 C83_1 126(5) . . ? 
N93_1 C91_1 C83_1 109(5) . . ? 
C91_1 N93_1 C94_1 121(4) . . ? 
N93_1 C94_1 C5_4 112(4) . . ? 
N104_1 C103_1 C7_4 114(3) . . ? 
C105_1 N104_1 C103_1 128(3) . . ? 
O106_1 C105_1 N104_1 116(4) . . ? 
O106_1 C105_1 C107_1 124(4) . . ? 
N104_1 C105_1 C107_1 120(4) . . ? 
C108_1 C107_1 N115_1 123(5) . . ? 
C108_1 C107_1 C105_1 125(5) . . ? 
N115_1 C107_1 C105_1 113(4) . . ? 
C107_1 C108_1 C109_1 124(5) . . ? 
O110_1 C109_1 C108_1 117(5) . . ? 
O110_1 C109_1 C117_1 130(5) . . ? 
C108_1 C109_1 C117_1 113(5) . . ? 
C109_1 O110_1 C111_1 119(7) . . ? 
O110_1 C111_1 C112_1 106(5) . . ? 
C113_1 C112_1 C114_1 106(6) . . ? 
C113_1 C112_1 C111_1 103(6) . . ? 
C114_1 C112_1 C111_1 105(5) . . ? 
C107_1 N115_1 C116_1 116(4) . . ? 
C117_1 C116_1 C121_1 120.0 . . ? 
C117_1 C116_1 N115_1 122(3) . . ? 
C121_1 C116_1 N115_1 117(4) . . ? 
C118_1 C117_1 C116_1 120.0 . . ? 
C118_1 C117_1 C109_1 119(4) . . ? 
C116_1 C117_1 C109_1 121(4) . . ? 
C117_1 C118_1 C119_1 120.0 . . ? 
C120_1 C119_1 C118_1 120.0 . . ? 
C121_1 C120_1 C119_1 120.0 . . ? 
C120_1 C121_1 C116_1 120.0 . . ? 
C120_1 C121_1 N122_1 126(4) . . ? 
C116_1 C121_1 N122_1 114(4) . . ? 
C123_1 N122_1 C121_1 129(4) . . ? 
O124_1 C123_1 N122_1 127(6) . . ? 
O124_1 C123_1 C125_1 117(6) . . ? 
N122_1 C123_1 C125_1 115(4) . . ? 
N133_1 C125_1 C126_1 124(5) . . ? 
N133_1 C125_1 C123_1 116(4) . . ? 
C126_1 C125_1 C123_1 120(5) . . ? 
C125_1 C126_1 C127_1 115(5) . . ? 
O128_1 C127_1 C135_1 110(4) . . ? 
O128_1 C127_1 C126_1 128(5) . . ? 
C135_1 C127_1 C126_1 122(4) . . ? 
C129_1 O128_1 C127_1 115(5) . . ? 
O128_1 C129_1 C130_1 121(5) . . ? 
C129_1 C130_1 C132_1 105(6) . . ? 
C129_1 C130_1 C131_1 109(6) . . ? 
C132_1 C130_1 C131_1 105(6) . . ? 
C125_1 N133_1 C134_1 118(4) . . ? 
N133_1 C134_1 C135_1 124(3) . . ? 
N133_1 C134_1 C139_1 115(3) . . ? 
C135_1 C134_1 C139_1 120.0 . . ? 
C136_1 C135_1 C134_1 120.0 . . ? 
C136_1 C135_1 C127_1 124(3) . . ? 
C134_1 C135_1 C127_1 116(3) . . ? 
C135_1 C136_1 C137_1 120.0 . . ? 
C138_1 C137_1 C136_1 120.0 . . ? 
C137_1 C138_1 C139_1 120.0 . . ? 
N140_1 C139_1 C138_1 122(3) . . ? 
N140_1 C139_1 C134_1 118(3) . . ? 
C138_1 C139_1 C134_1 120.0 . . ? 
C139_1 N140_1 C141_1 132(3) . . ? 
O142_1 C141_1 N140_1 124(4) . . ? 
O142_1 C141_1 C143_1 121(4) . . ? 
N140_1 C141_1 C143_1 115(4) . . ? 
N151_1 C143_1 C144_1 123(4) . . ? 
N151_1 C143_1 C141_1 116(4) . . ? 
C144_1 C143_1 C141_1 121(4) . . ? 
C145_1 C144_1 C143_1 116(4) . . ? 
O146_1 C145_1 C144_1 116(4) . . ? 
O146_1 C145_1 C153_1 124(5) . . ? 
C144_1 C145_1 C153_1 120(4) . . ? 
C145_1 O146_1 C147_1 122(4) . . ? 
C148_1 C147_1 O146_1 115(5) . . ? 
C147_1 C148_1 C149_1 114(6) . . ? 
C147_1 C148_1 C150_1 112(6) . . ? 
C149_1 C148_1 C150_1 110(6) . . ? 
C143_1 N151_1 C152_1 122(4) . . ? 
N151_1 C152_1 C153_1 119(3) . . ? 
N151_1 C152_1 C157_1 121(3) . . ? 
C153_1 C152_1 C157_1 120.0 . . ? 
C152_1 C153_1 C154_1 120.0 . . ? 
C152_1 C153_1 C145_1 119(3) . . ? 
C154_1 C153_1 C145_1 121(3) . . ? 
C155_1 C154_1 C153_1 120.0 . . ? 
C156_1 C155_1 C154_1 120.0 . . ? 
C155_1 C156_1 C157_1 120.0 . . ? 
C156_1 C157_1 C152_1 120.0 . . ? 
C156_1 C157_1 N158_1 121(3) . . ? 
C152_1 C157_1 N158_1 119(3) . . ? 
C159_1 N158_1 C157_1 133(4) . . ? 
O160_1 C159_1 N158_1 120(6) . . ? 
O160_1 C159_1 C161_1 128(6) . . ? 
N158_1 C159_1 C161_1 111(5) . . ? 
C162_1 C161_1 N169_1 126(6) . . ? 
C162_1 C161_1 C159_1 116(6) . . ? 
N169_1 C161_1 C159_1 118(5) . . ? 
C161_1 C162_1 C163_1 114(7) . . ? 
O164_1 C163_1 C162_1 125(6) . . ? 
O164_1 C163_1 C171_1 111(7) . . ? 
C162_1 C163_1 C171_1 124(7) . . ? 
C163_1 O164_1 C165_1 111(6) . . ? 
O164_1 C165_1 C166_1 107(6) . . ? 
C167_1 C166_1 C168_1 109(6) . . ? 
C167_1 C166_1 C165_1 107(6) . . ? 
C168_1 C166_1 C165_1 107(6) . . ? 
C170_1 N169_1 C161_1 116(5) . . ? 
N169_1 C170_1 C171_1 123(5) . . ? 
N169_1 C170_1 C175_1 117(5) . . ? 
C171_1 C170_1 C175_1 120.0 . . ? 
C172_1 C171_1 C170_1 120.0 . . ? 
C172_1 C171_1 C163_1 123(5) . . ? 
C170_1 C171_1 C163_1 117(5) . . ? 
C171_1 C172_1 C173_1 120.0 . . ? 
C174_1 C173_1 C172_1 120.0 . . ? 
C173_1 C174_1 C175_1 120.0 . . ? 
C174_1 C175_1 C170_1 120.0 . . ? 
C174_1 C175_1 N176_1 121(4) . . ? 
C170_1 C175_1 N176_1 119(4) . . ? 
C177_1 N176_1 C175_1 136(5) . . ? 
O178_1 C177_1 N176_1 120(6) . . ? 
O178_1 C177_1 C179_1 123(6) . . ? 
N176_1 C177_1 C179_1 116(5) . . ? 
N187_1 C179_1 C180_1 131(5) . . ? 
N187_1 C179_1 C177_1 114(5) . . ? 
C180_1 C179_1 C177_1 114(5) . . ? 
C181_1 C180_1 C179_1 113(5) . . ? 
O182_1 C181_1 C180_1 124(5) . . ? 
O182_1 C181_1 C189_1 116(5) . . ? 
C180_1 C181_1 C189_1 119(5) . . ? 
C181_1 O182_1 C183_1 120(4) . . ? 
O182_1 C183_1 C184_1 114(5) . . ? 
C186_1 C184_1 C185_1 112(5) . . ? 
C186_1 C184_1 C183_1 110(5) . . ? 
C185_1 C184_1 C183_1 106(4) . . ? 
C179_1 N187_1 C188_1 117(5) . . ? 
N187_1 C188_1 C189_1 117(4) . . ? 
N187_1 C188_1 C193_1 122(4) . . ? 
C189_1 C188_1 C193_1 120.0 . . ? 
C190_1 C189_1 C188_1 120.0 . . ? 
C190_1 C189_1 C181_1 119(4) . . ? 
C188_1 C189_1 C181_1 121(4) . . ? 
C189_1 C190_1 C191_1 120.0 . . ? 
C192_1 C191_1 C190_1 120.0 . . ? 
C193_1 C192_1 C191_1 120.0 . . ? 
C192_1 C193_1 C188_1 120.0 . . ? 
C192_1 C193_1 N194_1 118(4) . . ? 
C188_1 C193_1 N194_1 122(4) . . ? 
O196_1 N194_1 O195_1 121(5) . . ? 
O196_1 N194_1 C193_1 117(5) . . ? 
O195_1 N194_1 C193_1 121(6) . . ? 
O1_2 N3_2 O2_2 125(5) . . ? 
O1_2 N3_2 C4_2 118(5) . . ? 
O2_2 N3_2 C4_2 117(5) . . ? 
C5_2 C4_2 C9_2 120.0 . . ? 
C5_2 C4_2 N3_2 118(4) . . ? 
C9_2 C4_2 N3_2 122(4) . . ? 
C6_2 C5_2 C4_2 120.0 . . ? 
C5_2 C6_2 C7_2 120.0 . . ? 
C6_2 C7_2 C8_2 120.0 . . ? 
C9_2 C8_2 C7_2 120.0 . . ? 
C9_2 C8_2 C13_2 118(4) . . ? 
C7_2 C8_2 C13_2 122(4) . . ? 
N10_2 C9_2 C8_2 123(4) . . ? 
N10_2 C9_2 C4_2 117(4) . . ? 
C8_2 C9_2 C4_2 120.0 . . ? 
C9_2 N10_2 C11_2 113(5) . . ? 
N10_2 C11_2 C12_2 130(6) . . ? 
N10_2 C11_2 C19_2 113(5) . . ? 
C12_2 C11_2 C19_2 116(5) . . ? 
C13_2 C12_2 C11_2 112(5) . . ? 
C12_2 C13_2 C8_2 123(5) . . ? 
C12_2 C13_2 O14_2 122(5) . . ? 
C8_2 C13_2 O14_2 115(5) . . ? 
C13_2 O14_2 C15_2 122(5) . . ? 
O14_2 C15_2 C16_2 113(5) . . ? 
C17_2 C16_2 C15_2 107(5) . . ? 
C17_2 C16_2 C18_2 110(4) . . ? 
C15_2 C16_2 C18_2 107(4) . . ? 
O20_2 C19_2 N21_2 121(5) . . ? 
O20_2 C19_2 C11_2 120(5) . . ? 
N21_2 C19_2 C11_2 119(5) . . ? 
C19_2 N21_2 C22_2 137(5) . . ? 
C23_2 C22_2 C27_2 120.0 . . ? 
C23_2 C22_2 N21_2 122(4) . . ? 
C27_2 C22_2 N21_2 118(4) . . ? 
C24_2 C23_2 C22_2 120.0 . . ? 
C23_2 C24_2 C25_2 120.0 . . ? 
C26_2 C25_2 C24_2 120.0 . . ? 
C27_2 C26_2 C25_2 120.0 . . ? 
C27_2 C26_2 C31_2 117(4) . . ? 
C25_2 C26_2 C31_2 123(5) . . ? 
N28_2 C27_2 C26_2 123(4) . . ? 
N28_2 C27_2 C22_2 117(4) . . ? 
C26_2 C27_2 C22_2 120.0 . . ? 
C29_2 N28_2 C27_2 118(5) . . ? 
N28_2 C29_2 C30_2 124(6) . . ? 
N28_2 C29_2 C37_2 117(5) . . ? 
C30_2 C29_2 C37_2 118(6) . . ? 
C31_2 C30_2 C29_2 116(6) . . ? 
O32_2 C31_2 C30_2 130(6) . . ? 
O32_2 C31_2 C26_2 108(6) . . ? 
C30_2 C31_2 C26_2 122(6) . . ? 
C31_2 O32_2 C33_2 115(6) . . ? 
O32_2 C33_2 C34_2 114(6) . . ? 
C36_2 C34_2 C35_2 115(7) . . ? 
C36_2 C34_2 C33_2 112(7) . . ? 
C35_2 C34_2 C33_2 113(6) . . ? 
O38_2 C37_2 N39_2 122(6) . . ? 
O38_2 C37_2 C29_2 122(6) . . ? 
N39_2 C37_2 C29_2 116(5) . . ? 
C37_2 N39_2 C40_2 133(5) . . ? 
N39_2 C40_2 C41_2 122(3) . . ? 
N39_2 C40_2 C45_2 117(3) . . ? 
C41_2 C40_2 C45_2 120.0 . . ? 
C42_2 C41_2 C40_2 120.0 . . ? 
C41_2 C42_2 C43_2 120.00(5) . . ? 
C44_2 C43_2 C42_2 120.0 . . ? 
C49_2 C44_2 C43_2 121(4) . . ? 
C49_2 C44_2 C45_2 119(4) . . ? 
C43_2 C44_2 C45_2 120.0 . . ? 
N46_2 C45_2 C44_2 119(3) . . ? 
N46_2 C45_2 C40_2 121(3) . . ? 
C44_2 C45_2 C40_2 120.0 . . ? 
C47_2 N46_2 C45_2 121(4) . . ? 
N46_2 C47_2 C48_2 123(4) . . ? 
N46_2 C47_2 C55_2 116(4) . . ? 
C48_2 C47_2 C55_2 121(4) . . ? 
C49_2 C48_2 C47_2 115(4) . . ? 
C44_2 C49_2 C48_2 121(5) . . ? 
C44_2 C49_2 O50_2 122(5) . . ? 
C48_2 C49_2 O50_2 115(4) . . ? 
C49_2 O50_2 C51_2 116(4) . . ? 
O50_2 C51_2 C52_2 99(6) . . ? 
C54_2 C52_2 C53_2 105(6) . . ? 
C54_2 C52_2 C51_2 103(6) . . ? 
C53_2 C52_2 C51_2 105(6) . . ? 
O56_2 C55_2 N57_2 127(4) . . ? 
O56_2 C55_2 C47_2 120(4) . . ? 
N57_2 C55_2 C47_2 113(4) . . ? 
C55_2 N57_2 C58_2 129(4) . . ? 
C59_2 C58_2 C63_2 120.0 . . ? 
C59_2 C58_2 N57_2 124(3) . . ? 
C63_2 C58_2 N57_2 116(3) . . ? 
C60_2 C59_2 C58_2 120.0 . . ? 
C59_2 C60_2 C61_2 120.0 . . ? 
C62_2 C61_2 C60_2 120.0 . . ? 
C67_2 C62_2 C61_2 121(4) . . ? 
C67_2 C62_2 C63_2 119(4) . . ? 
C61_2 C62_2 C63_2 120.0 . . ? 
N64_2 C63_2 C62_2 121(3) . . ? 
N64_2 C63_2 C58_2 119(3) . . ? 
C62_2 C63_2 C58_2 120.0 . . ? 
C65_2 N64_2 C63_2 121(5) . . ? 
N64_2 C65_2 C66_2 121(6) . . ? 
N64_2 C65_2 C73_2 118(5) . . ? 
C66_2 C65_2 C73_2 122(5) . . ? 
C65_2 C66_2 C67_2 118(6) . . ? 
C62_2 C67_2 O68_2 119(5) . . ? 
C62_2 C67_2 C66_2 119(5) . . ? 
O68_2 C67_2 C66_2 122(5) . . ? 
C67_2 O68_2 C69_2 120(5) . . ? 
O68_2 C69_2 C70_2 106(5) . . ? 
C69_2 C70_2 C71_2 108(6) . . ? 
C69_2 C70_2 C72_2 106(6) . . ? 
C71_2 C70_2 C72_2 107(5) . . ? 
O74_2 C73_2 N75_2 125(6) . . ? 
O74_2 C73_2 C65_2 121(5) . . ? 
N75_2 C73_2 C65_2 113(4) . . ? 
C73_2 N75_2 C76_2 129(4) . . ? 
C77_2 C76_2 C81_2 120.0 . . ? 
C77_2 C76_2 N75_2 123(4) . . ? 
C81_2 C76_2 N75_2 117(4) . . ? 
C78_2 C77_2 C76_2 120.0 . . ? 
C77_2 C78_2 C79_2 120.0 . . ? 
C80_2 C79_2 C78_2 120.0 . . ? 
C79_2 C80_2 C81_2 120.0 . . ? 
C79_2 C80_2 C85_2 132(4) . . ? 
C81_2 C80_2 C85_2 108(4) . . ? 
C80_2 C81_2 C76_2 120.0 . . ? 
C80_2 C81_2 N82_2 124(4) . . ? 
C76_2 C81_2 N82_2 115(4) . . ? 
C83_2 N82_2 C81_2 121(4) . . ? 
N82_2 C83_2 C84_2 125(5) . . ? 
N82_2 C83_2 C91_2 115(4) . . ? 
C84_2 C83_2 C91_2 120(5) . . ? 
C83_2 C84_2 C85_2 108(6) . . ? 
O86_2 C85_2 C84_2 117(6) . . ? 
O86_2 C85_2 C80_2 109(6) . . ? 
C84_2 C85_2 C80_2 134(5) . . ? 
C85_2 O86_2 C87_2 115(5) . . ? 
O86_2 C87_2 C88_2 105(6) . . ? 
C89_2 C88_2 C87_2 105(5) . . ? 
C89_2 C88_2 C90_2 105(6) . . ? 
C87_2 C88_2 C90_2 100(5) . . ? 
O92_2 C91_2 N93_2 125(5) . . ? 
O92_2 C91_2 C83_2 118(5) . . ? 
N93_2 C91_2 C83_2 116(5) . . ? 
C91_2 N93_2 C94_2 120(4) . . ? 
N93_2 C94_2 C15_4 110(3) . . ? 
N104_2 C103_2 C17_4 115(4) . . ? 
C105_2 N104_2 C103_2 131(4) . . ? 
O106_2 C105_2 N104_2 115(4) . . ? 
O106_2 C105_2 C107_2 130(4) . . ? 
N104_2 C105_2 C107_2 116(4) . . ? 
N115_2 C107_2 C108_2 124(4) . . ? 
N115_2 C107_2 C105_2 120(4) . . ? 
C108_2 C107_2 C105_2 115(4) . . ? 
C109_2 C108_2 C107_2 126(5) . . ? 
O110_2 C109_2 C108_2 133(4) . . ? 
O110_2 C109_2 C117_2 120(4) . . ? 
C108_2 C109_2 C117_2 107(4) . . ? 
C109_2 O110_2 C11'_2 118(5) . . ? 
C109_2 O110_2 C111_2 115(6) . . ? 
C11'_2 O110_2 C111_2 125(7) . . ? 
O110_2 C111_2 C112_2 114(6) . . ? 
C111_2 C112_2 C114_2 109(5) . . ? 
C111_2 C112_2 C113_2 108(7) . . ? 
C114_2 C112_2 C113_2 107(7) . . ? 
O110_2 C11'_2 C12'_2 111(7) . . ? 
C14'_2 C12'_2 C13'_2 112(6) . . ? 
C14'_2 C12'_2 C11'_2 134(9) . . ? 
C13'_2 C12'_2 C11'_2 107(8) . . ? 
C107_2 N115_2 C116_2 113(4) . . ? 
N115_2 C116_2 C117_2 125(3) . . ? 
N115_2 C116_2 C121_2 115(3) . . ? 
C117_2 C116_2 C121_2 120.0 . . ? 
C118_2 C117_2 C116_2 120.0 . . ? 
C118_2 C117_2 C109_2 116(3) . . ? 
C116_2 C117_2 C109_2 124(3) . . ? 
C117_2 C118_2 C119_2 120.0 . . ? 
C120_2 C119_2 C118_2 120.0 . . ? 
C119_2 C120_2 C121_2 120.0 . . ? 
C120_2 C121_2 C116_2 120.0 . . ? 
C120_2 C121_2 N122_2 122(3) . . ? 
C116_2 C121_2 N122_2 118(3) . . ? 
C123_2 N122_2 C121_2 136(4) . . ? 
O124_2 C123_2 N122_2 124(5) . . ? 
O124_2 C123_2 C125_2 124(5) . . ? 
N122_2 C123_2 C125_2 113(4) . . ? 
N133_2 C125_2 C126_2 128(5) . . ? 
N133_2 C125_2 C123_2 118(4) . . ? 
C126_2 C125_2 C123_2 115(5) . . ? 
C125_2 C126_2 C127_2 116(4) . . ? 
O128_2 C127_2 C126_2 129(5) . . ? 
O128_2 C127_2 C135_2 111(4) . . ? 
C126_2 C127_2 C135_2 120(4) . . ? 
C127_2 O128_2 C129_2 120(5) . . ? 
O128_2 C129_2 C130_2 104(5) . . ? 
C131_2 C130_2 C129_2 99(5) . . ? 
C131_2 C130_2 C132_2 111(6) . . ? 
C129_2 C130_2 C132_2 112(6) . . ? 
C125_2 N133_2 C134_2 115(3) . . ? 
N133_2 C134_2 C135_2 125(3) . . ? 
N133_2 C134_2 C139_2 115(3) . . ? 
C135_2 C134_2 C139_2 120.0 . . ? 
C134_2 C135_2 C136_2 120.0 . . ? 
C134_2 C135_2 C127_2 116(3) . . ? 
C136_2 C135_2 C127_2 124(3) . . ? 
C137_2 C136_2 C135_2 120.0 . . ? 
C136_2 C137_2 C138_2 120.0 . . ? 
C139_2 C138_2 C137_2 120.0 . . ? 
N140_2 C139_2 C138_2 122(2) . . ? 
N140_2 C139_2 C134_2 117(2) . . ? 
C138_2 C139_2 C134_2 120.0 . . ? 
C141_2 N140_2 C139_2 132(3) . . ? 
O142_2 C141_2 N140_2 122(4) . . ? 
O142_2 C141_2 C143_2 127(4) . . ? 
N140_2 C141_2 C143_2 111(4) . . ? 
N151_2 C143_2 C144_2 127(4) . . ? 
N151_2 C143_2 C141_2 121(4) . . ? 
C144_2 C143_2 C141_2 112(4) . . ? 
C145_2 C144_2 C143_2 116(4) . . ? 
O146_2 C145_2 C153_2 116(4) . . ? 
O146_2 C145_2 C144_2 124(4) . . ? 
C153_2 C145_2 C144_2 120(4) . . ? 
C145_2 O146_2 C147_2 115(4) . . ? 
C148_2 C147_2 O146_2 103(5) . . ? 
C149_2 C148_2 C147_2 108(6) . . ? 
C149_2 C148_2 C150_2 109(5) . . ? 
C147_2 C148_2 C150_2 108(6) . . ? 
C143_2 N151_2 C152_2 115(4) . . ? 
N151_2 C152_2 C153_2 126(3) . . ? 
N151_2 C152_2 C157_2 114(3) . . ? 
C153_2 C152_2 C157_2 120.0 . . ? 
C152_2 C153_2 C154_2 120.0 . . ? 
C152_2 C153_2 C145_2 116(3) . . ? 
C154_2 C153_2 C145_2 124(3) . . ? 
C155_2 C154_2 C153_2 120.0 . . ? 
C154_2 C155_2 C156_2 120.0 . . ? 
C155_2 C156_2 C157_2 120.0 . . ? 
C156_2 C157_2 C152_2 120.0 . . ? 
C156_2 C157_2 N158_2 126(3) . . ? 
C152_2 C157_2 N158_2 114(3) . . ? 
C159_2 N158_2 C157_2 125(5) . . ? 
O160_2 C159_2 N158_2 131(6) . . ? 
O160_2 C159_2 C161_2 119(6) . . ? 
N158_2 C159_2 C161_2 110(5) . . ? 
N169_2 C161_2 C162_2 116(6) . . ? 
N169_2 C161_2 C159_2 120(6) . . ? 
C162_2 C161_2 C159_2 124(6) . . ? 
C163_2 C162_2 C161_2 133(7) . . ? 
C162_2 C163_2 O164_2 118(6) . . ? 
C162_2 C163_2 C171_2 107(6) . . ? 
O164_2 C163_2 C171_2 135(7) . . ? 
C163_2 O164_2 C165_2 122(6) . . ? 
O164_2 C165_2 C166_2 95(6) . . ? 
C165_2 C166_2 C167_2 109(6) . . ? 
C165_2 C166_2 C168_2 109(7) . . ? 
C167_2 C166_2 C168_2 107(6) . . ? 
C161_2 N169_2 C170_2 119(5) . . ? 
N169_2 C170_2 C171_2 122(4) . . ? 
N169_2 C170_2 C175_2 118(4) . . ? 
C171_2 C170_2 C175_2 120.0 . . ? 
C172_2 C171_2 C170_2 120.0 . . ? 
C172_2 C171_2 C163_2 117(5) . . ? 
C170_2 C171_2 C163_2 123(5) . . ? 
C171_2 C172_2 C173_2 120.0 . . ? 
C172_2 C173_2 C174_2 120.0 . . ? 
C175_2 C174_2 C173_2 120.0 . . ? 
C174_2 C175_2 C170_2 120.0 . . ? 
C174_2 C175_2 N176_2 126(4) . . ? 
C170_2 C175_2 N176_2 114(4) . . ? 
C177_2 N176_2 C175_2 123(4) . . ? 
O178_2 C177_2 N176_2 130(5) . . ? 
O178_2 C177_2 C179_2 122(5) . . ? 
N176_2 C177_2 C179_2 108(4) . . ? 
N187_2 C179_2 C180_2 120(5) . . ? 
N187_2 C179_2 C177_2 119(5) . . ? 
C180_2 C179_2 C177_2 121(5) . . ? 
C181_2 C180_2 C179_2 121(5) . . ? 
C180_2 C181_2 C189_2 121(6) . . ? 
C180_2 C181_2 O182_2 122(5) . . ? 
C189_2 C181_2 O182_2 118(5) . . ? 
C181_2 O182_2 C183_2 115(5) . . ? 
O182_2 C183_2 C184_2 105(5) . . ? 
C185_2 C184_2 C183_2 114(5) . . ? 
C185_2 C184_2 C186_2 113(5) . . ? 
C183_2 C184_2 C186_2 113(5) . . ? 
C179_2 N187_2 C188_2 119(4) . . ? 
N187_2 C188_2 C189_2 121(4) . . ? 
N187_2 C188_2 C193_2 119(4) . . ? 
C189_2 C188_2 C193_2 120.0 . . ? 
C181_2 C189_2 C188_2 117(4) . . ? 
C181_2 C189_2 C190_2 123(4) . . ? 
C188_2 C189_2 C190_2 120.0 . . ? 
C191_2 C190_2 C189_2 120.0 . . ? 
C192_2 C191_2 C190_2 120.0 . . ? 
C191_2 C192_2 C193_2 120.0 . . ? 
C192_2 C193_2 C188_2 120.0 . . ? 
C192_2 C193_2 N194_2 112(4) . . ? 
C188_2 C193_2 N194_2 128(4) . . ? 
O196_2 N194_2 O195_2 118(6) . . ? 
O196_2 N194_2 C193_2 122(6) . . ? 
O195_2 N194_2 C193_2 120(5) . . ? 
C3_3 C2_3 C7_3 120.00(6) . . ? 
C3_3 C2_3 C8_3 118(4) . . ? 
C7_3 C2_3 C8_3 121(4) . . ? 
C4_3 C3_3 C2_3 120.0 . . ? 
C3_3 C4_3 C5_3 120.00(7) . . ? 
C4_3 C5_3 C6_3 120.00(6) . . ? 
C5_3 C6_3 C7_3 120.0 . . ? 
C6_3 C7_3 C2_3 120.00(6) . . ? 
C16_3 C15_3 C20_3 120.0 . . ? 
C16_3 C15_3 C21_3 127(6) . . ? 
C20_3 C15_3 C21_3 112(6) . . ? 
C17_3 C16_3 C15_3 120.0 . . ? 
C18_3 C17_3 C16_3 120.0 . . ? 
C17_3 C18_3 C19_3 120.0 . . ? 
C18_3 C19_3 C20_3 120.0 . . ? 
C19_3 C20_3 C15_3 120.0 . . ? 
C10_4 C5_4 N6_4 119(4) . . ? 
C10_4 C5_4 C94_1 124(4) . . ? 
N6_4 C5_4 C94_1 117(4) . . ? 
C7_4 N6_4 C5_4 117(3) . . ? 
N6_4 C7_4 C8_4 127(4) . . ? 
N6_4 C7_4 C103_1 113(4) . . ? 
C8_4 C7_4 C103_1 120(4) . . ? 
C7_4 C8_4 C9_4 118(4) . . ? 
O11_4 C9_4 C10_4 130(5) . . ? 
O11_4 C9_4 C8_4 114(5) . . ? 
C10_4 C9_4 C8_4 116(3) . . ? 
C5_4 C10_4 C9_4 122(4) . . ? 
C9_4 O11_4 C12_4 116(4) . . ? 
O11_4 C12_4 C22_4 102(5) . . ? 
C20_4 C15_4 N16_4 118(4) . . ? 
C20_4 C15_4 C94_2 123(4) . . ? 
N16_4 C15_4 C94_2 118(3) . . ? 
C17_4 N16_4 C15_4 116(3) . . ? 
C18_4 C17_4 N16_4 127(4) . . ? 
C18_4 C17_4 C103_2 123(4) . . ? 
N16_4 C17_4 C103_2 110(4) . . ? 
C17_4 C18_4 C19_4 115(5) . . ? 
C20_4 C19_4 O21_4 129(5) . . ? 
C20_4 C19_4 C18_4 116(4) . . ? 
O21_4 C19_4 C18_4 114(5) . . ? 
C19_4 C20_4 C15_4 126(4) . . ? 
C19_4 O21_4 C22_4 114(4) . . ? 
O21_4 C22_4 C12_4 101(5) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
O1_1 N3_1 C4_1 C5_1 -37(5) . . . . ? 
O2_1 N3_1 C4_1 C5_1 144(4) . . . . ? 
O1_1 N3_1 C4_1 C9_1 151(3) . . . . ? 
O2_1 N3_1 C4_1 C9_1 -28(5) . . . . ? 
C9_1 C4_1 C5_1 C6_1 0.0 . . . . ? 
N3_1 C4_1 C5_1 C6_1 -172(3) . . . . ? 
C4_1 C5_1 C6_1 C7_1 0.0 . . . . ? 
C5_1 C6_1 C7_1 C8_1 0.0 . . . . ? 
C6_1 C7_1 C8_1 C9_1 0.0 . . . . ? 
C6_1 C7_1 C8_1 C13_1 176(3) . . . . ? 
C7_1 C8_1 C9_1 C4_1 0.0 . . . . ? 
C13_1 C8_1 C9_1 C4_1 -177(3) . . . . ? 
C7_1 C8_1 C9_1 N10_1 -178(3) . . . . ? 
C13_1 C8_1 C9_1 N10_1 6(3) . . . . ? 
C5_1 C4_1 C9_1 C8_1 0.0 . . . . ? 
N3_1 C4_1 C9_1 C8_1 172(3) . . . . ? 
C5_1 C4_1 C9_1 N10_1 178(2) . . . . ? 
N3_1 C4_1 C9_1 N10_1 -10(3) . . . . ? 
C8_1 C9_1 N10_1 C11_1 -1(4) . . . . ? 
C4_1 C9_1 N10_1 C11_1 -179(3) . . . . ? 
C9_1 N10_1 C11_1 C12_1 -5(5) . . . . ? 
C9_1 N10_1 C11_1 C19_1 179(3) . . . . ? 
N10_1 C11_1 C12_1 C13_1 7(6) . . . . ? 
C19_1 C11_1 C12_1 C13_1 -177(4) . . . . ? 
C11_1 C12_1 C13_1 C8_1 -2(6) . . . . ? 
C11_1 C12_1 C13_1 O14_1 172(4) . . . . ? 
C9_1 C8_1 C13_1 C12_1 -4(5) . . . . ? 
C7_1 C8_1 C13_1 C12_1 180(3) . . . . ? 
C9_1 C8_1 C13_1 O14_1 -179(3) . . . . ? 
C7_1 C8_1 C13_1 O14_1 4(5) . . . . ? 
C12_1 C13_1 O14_1 C15_1 9(7) . . . . ? 
C8_1 C13_1 O14_1 C15_1 -177(4) . . . . ? 
C13_1 O14_1 C15_1 C16_1 -166(4) . . . . ? 
O14_1 C15_1 C16_1 C17_1 157(6) . . . . ? 
O14_1 C15_1 C16_1 C18_1 -83(6) . . . . ? 
N10_1 C11_1 C19_1 O20_1 166(4) . . . . ? 
C12_1 C11_1 C19_1 O20_1 -10(6) . . . . ? 
N10_1 C11_1 C19_1 N21_1 -11(5) . . . . ? 
C12_1 C11_1 C19_1 N21_1 172(4) . . . . ? 
O20_1 C19_1 N21_1 C22_1 4(7) . . . . ? 
C11_1 C19_1 N21_1 C22_1 -179(3) . . . . ? 
C19_1 N21_1 C22_1 C23_1 -17(5) . . . . ? 
C19_1 N21_1 C22_1 C27_1 169(3) . . . . ? 
C27_1 C22_1 C23_1 C24_1 0.0 . . . . ? 
N21_1 C22_1 C23_1 C24_1 -174(3) . . . . ? 
C22_1 C23_1 C24_1 C25_1 0.0 . . . . ? 
C23_1 C24_1 C25_1 C26_1 0.0 . . . . ? 
C24_1 C25_1 C26_1 C27_1 0.0 . . . . ? 
C24_1 C25_1 C26_1 C31_1 180(4) . . . . ? 
C25_1 C26_1 C27_1 C22_1 0.0 . . . . ? 
C31_1 C26_1 C27_1 C22_1 -180(4) . . . . ? 
C25_1 C26_1 C27_1 N28_1 179(3) . . . . ? 
C31_1 C26_1 C27_1 N28_1 -1(4) . . . . ? 
C23_1 C22_1 C27_1 C26_1 0.0 . . . . ? 
N21_1 C22_1 C27_1 C26_1 174(3) . . . . ? 
C23_1 C22_1 C27_1 N28_1 -179(3) . . . . ? 
N21_1 C22_1 C27_1 N28_1 -5(3) . . . . ? 
C26_1 C27_1 N28_1 C29_1 -3(5) . . . . ? 
C22_1 C27_1 N28_1 C29_1 176(4) . . . . ? 
C27_1 N28_1 C29_1 C30_1 2(7) . . . . ? 
C27_1 N28_1 C29_1 C37_1 172(4) . . . . ? 
N28_1 C29_1 C30_1 C31_1 3(9) . . . . ? 
C37_1 C29_1 C30_1 C31_1 -167(6) . . . . ? 
C29_1 C30_1 C31_1 O32_1 -176(5) . . . . ? 
C29_1 C30_1 C31_1 C26_1 -6(9) . . . . ? 
C27_1 C26_1 C31_1 C30_1 5(7) . . . . ? 
C25_1 C26_1 C31_1 C30_1 -175(4) . . . . ? 
C27_1 C26_1 C31_1 O32_1 176(4) . . . . ? 
C25_1 C26_1 C31_1 O32_1 -4(7) . . . . ? 
C30_1 C31_1 O32_1 C33_1 -25(10) . . . . ? 
C26_1 C31_1 O32_1 C33_1 166(6) . . . . ? 
C31_1 O32_1 C33_1 C34_1 175(5) . . . . ? 
O32_1 C33_1 C34_1 C35_1 77(8) . . . . ? 
O32_1 C33_1 C34_1 C36_1 -153(8) . . . . ? 
N28_1 C29_1 C37_1 O38_1 167(4) . . . . ? 
C30_1 C29_1 C37_1 O38_1 -23(7) . . . . ? 
N28_1 C29_1 C37_1 N39_1 -7(7) . . . . ? 
C30_1 C29_1 C37_1 N39_1 163(4) . . . . ? 
O38_1 C37_1 N39_1 C40_1 7(8) . . . . ? 
C29_1 C37_1 N39_1 C40_1 180(4) . . . . ? 
C37_1 N39_1 C40_1 C41_1 -11(5) . . . . ? 
C37_1 N39_1 C40_1 C45_1 174(3) . . . . ? 
C45_1 C40_1 C41_1 C42_1 0.0 . . . . ? 
N39_1 C40_1 C41_1 C42_1 -175(3) . . . . ? 
C40_1 C41_1 C42_1 C43_1 0.0 . . . . ? 
C41_1 C42_1 C43_1 C44_1 0.0 . . . . ? 
C42_1 C43_1 C44_1 C45_1 0.0 . . . . ? 
C42_1 C43_1 C44_1 C49_1 179(4) . . . . ? 
C43_1 C44_1 C45_1 C40_1 0.0 . . . . ? 
C49_1 C44_1 C45_1 C40_1 -179(3) . . . . ? 
C43_1 C44_1 C45_1 N46_1 -176(3) . . . . ? 
C49_1 C44_1 C45_1 N46_1 5(4) . . . . ? 
C41_1 C40_1 C45_1 C44_1 0.0 . . . . ? 
N39_1 C40_1 C45_1 C44_1 175(3) . . . . ? 
C41_1 C40_1 C45_1 N46_1 177(2) . . . . ? 
N39_1 C40_1 C45_1 N46_1 -8(3) . . . . ? 
C44_1 C45_1 N46_1 C47_1 -3(4) . . . . ? 
C40_1 C45_1 N46_1 C47_1 -179(3) . . . . ? 
C45_1 N46_1 C47_1 C48_1 -2(5) . . . . ? 
C45_1 N46_1 C47_1 C55_1 171(3) . . . . ? 
N46_1 C47_1 C48_1 C49_1 5(6) . . . . ? 
C55_1 C47_1 C48_1 C49_1 -168(4) . . . . ? 
C47_1 C48_1 C49_1 O50_1 180(4) . . . . ? 
C47_1 C48_1 C49_1 C44_1 -3(6) . . . . ? 
C45_1 C44_1 C49_1 C48_1 -2(5) . . . . ? 
C43_1 C44_1 C49_1 C48_1 180(3) . . . . ? 
C45_1 C44_1 C49_1 O50_1 176(3) . . . . ? 
C43_1 C44_1 C49_1 O50_1 -3(5) . . . . ? 
C48_1 C49_1 O50_1 C51_1 -2(8) . . . . ? 
C44_1 C49_1 O50_1 C51_1 -179(6) . . . . ? 
C49_1 O50_1 C51_1 C52_1 -180(6) . . . . ? 
O50_1 C51_1 C52_1 C53_1 65(9) . . . . ? 
O50_1 C51_1 C52_1 C54_1 175(9) . . . . ? 
N46_1 C47_1 C55_1 O56_1 164(4) . . . . ? 
C48_1 C47_1 C55_1 O56_1 -23(6) . . . . ? 
N46_1 C47_1 C55_1 N57_1 -10(5) . . . . ? 
C48_1 C47_1 C55_1 N57_1 164(3) . . . . ? 
O56_1 C55_1 N57_1 C58_1 5(6) . . . . ? 
C47_1 C55_1 N57_1 C58_1 179(3) . . . . ? 
C55_1 N57_1 C58_1 C59_1 -13(4) . . . . ? 
C55_1 N57_1 C58_1 C63_1 174(3) . . . . ? 
C63_1 C58_1 C59_1 C60_1 0.0 . . . . ? 
N57_1 C58_1 C59_1 C60_1 -172(2) . . . . ? 
C58_1 C59_1 C60_1 C61_1 0.0 . . . . ? 
C59_1 C60_1 C61_1 C62_1 0.0 . . . . ? 
C60_1 C61_1 C62_1 C67_1 178(3) . . . . ? 
C60_1 C61_1 C62_1 C63_1 0.0 . . . . ? 
C67_1 C62_1 C63_1 N64_1 4(4) . . . . ? 
C61_1 C62_1 C63_1 N64_1 -178(3) . . . . ? 
C67_1 C62_1 C63_1 C58_1 -178(3) . . . . ? 
C61_1 C62_1 C63_1 C58_1 0.0 . . . . ? 
C59_1 C58_1 C63_1 N64_1 178(3) . . . . ? 
N57_1 C58_1 C63_1 N64_1 -9(3) . . . . ? 
C59_1 C58_1 C63_1 C62_1 0.0 . . . . ? 
N57_1 C58_1 C63_1 C62_1 173(2) . . . . ? 
C62_1 C63_1 N64_1 C65_1 -2(4) . . . . ? 
C58_1 C63_1 N64_1 C65_1 -180(3) . . . . ? 
C63_1 N64_1 C65_1 C66_1 3(6) . . . . ? 
C63_1 N64_1 C65_1 C73_1 174(3) . . . . ? 
N64_1 C65_1 C66_1 C67_1 -6(8) . . . . ? 
C73_1 C65_1 C66_1 C67_1 -177(5) . . . . ? 
C63_1 C62_1 C67_1 O68_1 178(4) . . . . ? 
C61_1 C62_1 C67_1 O68_1 0(6) . . . . ? 
C63_1 C62_1 C67_1 C66_1 -6(6) . . . . ? 
C61_1 C62_1 C67_1 C66_1 175(4) . . . . ? 
C65_1 C66_1 C67_1 O68_1 -177(5) . . . . ? 
C65_1 C66_1 C67_1 C62_1 7(8) . . . . ? 
C62_1 C67_1 O68_1 C69_1 168(6) . . . . ? 
C66_1 C67_1 O68_1 C69_1 -8(9) . . . . ? 
C67_1 O68_1 C69_1 C70_1 93(7) . . . . ? 
O68_1 C69_1 C70_1 C72_1 66(7) . . . . ? 
O68_1 C69_1 C70_1 C71_1 180(6) . . . . ? 
N64_1 C65_1 C73_1 O74_1 167(4) . . . . ? 
C66_1 C65_1 C73_1 O74_1 -22(7) . . . . ? 
N64_1 C65_1 C73_1 N75_1 -8(5) . . . . ? 
C66_1 C65_1 C73_1 N75_1 163(4) . . . . ? 
O74_1 C73_1 N75_1 C76_1 5(6) . . . . ? 
C65_1 C73_1 N75_1 C76_1 179(3) . . . . ? 
C73_1 N75_1 C76_1 C77_1 -16(4) . . . . ? 
C73_1 N75_1 C76_1 C81_1 171(3) . . . . ? 
C81_1 C76_1 C77_1 C78_1 0.0 . . . . ? 
N75_1 C76_1 C77_1 C78_1 -173(3) . . . . ? 
C76_1 C77_1 C78_1 C79_1 0.0 . . . . ? 
C77_1 C78_1 C79_1 C80_1 0.0 . . . . ? 
C78_1 C79_1 C80_1 C81_1 0.0 . . . . ? 
C78_1 C79_1 C80_1 C85_1 180(4) . . . . ? 
C79_1 C80_1 C81_1 N82_1 178(3) . . . . ? 
C85_1 C80_1 C81_1 N82_1 -2(4) . . . . ? 
C79_1 C80_1 C81_1 C76_1 0.0 . . . . ? 
C85_1 C80_1 C81_1 C76_1 -180(3) . . . . ? 
C77_1 C76_1 C81_1 N82_1 -178(3) . . . . ? 
N75_1 C76_1 C81_1 N82_1 -5(3) . . . . ? 
C77_1 C76_1 C81_1 C80_1 0.0 . . . . ? 
N75_1 C76_1 C81_1 C80_1 173(2) . . . . ? 
C80_1 C81_1 N82_1 C83_1 6(5) . . . . ? 
C76_1 C81_1 N82_1 C83_1 -176(3) . . . . ? 
C81_1 N82_1 C83_1 C84_1 -9(6) . . . . ? 
C81_1 N82_1 C83_1 C91_1 171(3) . . . . ? 
N82_1 C83_1 C84_1 C85_1 8(7) . . . . ? 
C91_1 C83_1 C84_1 C85_1 -172(4) . . . . ? 
C83_1 C84_1 C85_1 O86_1 172(5) . . . . ? 
C83_1 C84_1 C85_1 C80_1 -4(7) . . . . ? 
C79_1 C80_1 C85_1 C84_1 -179(4) . . . . ? 
C81_1 C80_1 C85_1 C84_1 1(6) . . . . ? 
C79_1 C80_1 C85_1 O86_1 4(5) . . . . ? 
C81_1 C80_1 C85_1 O86_1 -176(3) . . . . ? 
C84_1 C85_1 O86_1 C87_1 3(9) . . . . ? 
C80_1 C85_1 O86_1 C87_1 179(5) . . . . ? 
C85_1 O86_1 C87_1 C88_1 -162(5) . . . . ? 
O86_1 C87_1 C88_1 C90_1 -33(10) . . . . ? 
O86_1 C87_1 C88_1 C89_1 -143(7) . . . . ? 
N82_1 C83_1 C91_1 O92_1 168(4) . . . . ? 
C84_1 C83_1 C91_1 O92_1 -12(6) . . . . ? 
N82_1 C83_1 C91_1 N93_1 -10(6) . . . . ? 
C84_1 C83_1 C91_1 N93_1 171(3) . . . . ? 
O92_1 C91_1 N93_1 C94_1 5(6) . . . . ? 
C83_1 C91_1 N93_1 C94_1 -178(3) . . . . ? 
C91_1 N93_1 C94_1 C5_4 168(3) . . . . ? 
C7_4 C103_1 N104_1 C105_1 168(3) . . . . ? 
C103_1 N104_1 C105_1 O106_1 3(5) . . . . ? 
C103_1 N104_1 C105_1 C107_1 -170(3) . . . . ? 
O106_1 C105_1 C107_1 C108_1 -6(6) . . . . ? 
N104_1 C105_1 C107_1 C108_1 168(4) . . . . ? 
O106_1 C105_1 C107_1 N115_1 176(4) . . . . ? 
N104_1 C105_1 C107_1 N115_1 -11(5) . . . . ? 
N115_1 C107_1 C108_1 C109_1 -4(7) . . . . ? 
C105_1 C107_1 C108_1 C109_1 178(4) . . . . ? 
C107_1 C108_1 C109_1 O110_1 -177(4) . . . . ? 
C107_1 C108_1 C109_1 C117_1 3(7) . . . . ? 
C108_1 C109_1 O110_1 C111_1 167(6) . . . . ? 
C117_1 C109_1 O110_1 C111_1 -12(9) . . . . ? 
C109_1 O110_1 C111_1 C112_1 -153(6) . . . . ? 
O110_1 C111_1 C112_1 C113_1 70(9) . . . . ? 
O110_1 C111_1 C112_1 C114_1 -41(9) . . . . ? 
C108_1 C107_1 N115_1 C116_1 5(5) . . . . ? 
C105_1 C107_1 N115_1 C116_1 -177(3) . . . . ? 
C107_1 N115_1 C116_1 C117_1 -6(4) . . . . ? 
C107_1 N115_1 C116_1 C121_1 -178(2) . . . . ? 
C121_1 C116_1 C117_1 C118_1 0.0 . . . . ? 
N115_1 C116_1 C117_1 C118_1 -173(3) . . . . ? 
C121_1 C116_1 C117_1 C109_1 178(4) . . . . ? 
N115_1 C116_1 C117_1 C109_1 5(4) . . . . ? 
O110_1 C109_1 C117_1 C118_1 -7(7) . . . . ? 
C108_1 C109_1 C117_1 C118_1 174(3) . . . . ? 
O110_1 C109_1 C117_1 C116_1 176(4) . . . . ? 
C108_1 C109_1 C117_1 C116_1 -3(6) . . . . ? 
C116_1 C117_1 C118_1 C119_1 0.0 . . . . ? 
C109_1 C117_1 C118_1 C119_1 -178(4) . . . . ? 
C117_1 C118_1 C119_1 C120_1 0.0 . . . . ? 
C118_1 C119_1 C120_1 C121_1 0.0 . . . . ? 
C119_1 C120_1 C121_1 C116_1 0.0 . . . . ? 
C119_1 C120_1 C121_1 N122_1 179(3) . . . . ? 
C117_1 C116_1 C121_1 C120_1 0.0 . . . . ? 
N115_1 C116_1 C121_1 C120_1 173(3) . . . . ? 
C117_1 C116_1 C121_1 N122_1 -179(3) . . . . ? 
N115_1 C116_1 C121_1 N122_1 -6(3) . . . . ? 
C120_1 C121_1 N122_1 C123_1 8(6) . . . . ? 
C116_1 C121_1 N122_1 C123_1 -174(4) . . . . ? 
C121_1 N122_1 C123_1 O124_1 -17(9) . . . . ? 
C121_1 N122_1 C123_1 C125_1 170(4) . . . . ? 
O124_1 C123_1 C125_1 N133_1 165(4) . . . . ? 
N122_1 C123_1 C125_1 N133_1 -21(6) . . . . ? 
O124_1 C123_1 C125_1 C126_1 -17(6) . . . . ? 
N122_1 C123_1 C125_1 C126_1 157(4) . . . . ? 
N133_1 C125_1 C126_1 C127_1 5(6) . . . . ? 
C123_1 C125_1 C126_1 C127_1 -173(4) . . . . ? 
C125_1 C126_1 C127_1 O128_1 177(4) . . . . ? 
C125_1 C126_1 C127_1 C135_1 -5(6) . . . . ? 
C135_1 C127_1 O128_1 C129_1 174(4) . . . . ? 
C126_1 C127_1 O128_1 C129_1 -8(6) . . . . ? 
C127_1 O128_1 C129_1 C130_1 89(7) . . . . ? 
O128_1 C129_1 C130_1 C132_1 172(7) . . . . ? 
O128_1 C129_1 C130_1 C131_1 59(9) . . . . ? 
C126_1 C125_1 N133_1 C134_1 0(5) . . . . ? 
C123_1 C125_1 N133_1 C134_1 178(3) . . . . ? 
C125_1 N133_1 C134_1 C135_1 -5(4) . . . . ? 
C125_1 N133_1 C134_1 C139_1 -179(2) . . . . ? 
N133_1 C134_1 C135_1 C136_1 -174(3) . . . . ? 
C139_1 C134_1 C135_1 C136_1 0.0 . . . . ? 
N133_1 C134_1 C135_1 C127_1 5(3) . . . . ? 
C139_1 C134_1 C135_1 C127_1 178(3) . . . . ? 
O128_1 C127_1 C135_1 C136_1 -3(4) . . . . ? 
C126_1 C127_1 C135_1 C136_1 179(3) . . . . ? 
O128_1 C127_1 C135_1 C134_1 179(2) . . . . ? 
C126_1 C127_1 C135_1 C134_1 1(5) . . . . ? 
C134_1 C135_1 C136_1 C137_1 0.0 . . . . ? 
C127_1 C135_1 C136_1 C137_1 -178(3) . . . . ? 
C135_1 C136_1 C137_1 C138_1 0.0 . . . . ? 
C136_1 C137_1 C138_1 C139_1 0.0 . . . . ? 
C137_1 C138_1 C139_1 N140_1 -178(3) . . . . ? 
C137_1 C138_1 C139_1 C134_1 0.0 . . . . ? 
N133_1 C134_1 C139_1 N140_1 -7(3) . . . . ? 
C135_1 C134_1 C139_1 N140_1 178(2) . . . . ? 
N133_1 C134_1 C139_1 C138_1 174(2) . . . . ? 
C135_1 C134_1 C139_1 C138_1 0.0 . . . . ? 
C138_1 C139_1 N140_1 C141_1 0(4) . . . . ? 
C134_1 C139_1 N140_1 C141_1 -178(3) . . . . ? 
C139_1 N140_1 C141_1 O142_1 -9(6) . . . . ? 
C139_1 N140_1 C141_1 C143_1 177(3) . . . . ? 
O142_1 C141_1 C143_1 N151_1 167(3) . . . . ? 
N140_1 C141_1 C143_1 N151_1 -19(4) . . . . ? 
O142_1 C141_1 C143_1 C144_1 -16(5) . . . . ? 
N140_1 C141_1 C143_1 C144_1 159(3) . . . . ? 
N151_1 C143_1 C144_1 C145_1 2(6) . . . . ? 
C141_1 C143_1 C144_1 C145_1 -175(4) . . . . ? 
C143_1 C144_1 C145_1 O146_1 174(4) . . . . ? 
C143_1 C144_1 C145_1 C153_1 -3(7) . . . . ? 
C144_1 C145_1 O146_1 C147_1 -11(8) . . . . ? 
C153_1 C145_1 O146_1 C147_1 165(6) . . . . ? 
C145_1 O146_1 C147_1 C148_1 -161(6) . . . . ? 
O146_1 C147_1 C148_1 C149_1 -175(8) . . . . ? 
O146_1 C147_1 C148_1 C150_1 -48(11) . . . . ? 
C144_1 C143_1 N151_1 C152_1 2(5) . . . . ? 
C141_1 C143_1 N151_1 C152_1 179(3) . . . . ? 
C143_1 N151_1 C152_1 C153_1 -5(4) . . . . ? 
C143_1 N151_1 C152_1 C157_1 -178(3) . . . . ? 
N151_1 C152_1 C153_1 C154_1 -173(3) . . . . ? 
C157_1 C152_1 C153_1 C154_1 0.0 . . . . ? 
N151_1 C152_1 C153_1 C145_1 4(4) . . . . ? 
C157_1 C152_1 C153_1 C145_1 177(4) . . . . ? 
O146_1 C145_1 C153_1 C152_1 -176(4) . . . . ? 
C144_1 C145_1 C153_1 C152_1 0(6) . . . . ? 
O146_1 C145_1 C153_1 C154_1 1(7) . . . . ? 
C144_1 C145_1 C153_1 C154_1 177(3) . . . . ? 
C152_1 C153_1 C154_1 C155_1 0.0 . . . . ? 
C145_1 C153_1 C154_1 C155_1 -177(4) . . . . ? 
C153_1 C154_1 C155_1 C156_1 0.0 . . . . ? 
C154_1 C155_1 C156_1 C157_1 0.0 . . . . ? 
C155_1 C156_1 C157_1 C152_1 0.0 . . . . ? 
C155_1 C156_1 C157_1 N158_1 -175(3) . . . . ? 
N151_1 C152_1 C157_1 C156_1 173(3) . . . . ? 
C153_1 C152_1 C157_1 C156_1 0.0 . . . . ? 
N151_1 C152_1 C157_1 N158_1 -12(3) . . . . ? 
C153_1 C152_1 C157_1 N158_1 175(3) . . . . ? 
C156_1 C157_1 N158_1 C159_1 -5(5) . . . . ? 
C152_1 C157_1 N158_1 C159_1 180(4) . . . . ? 
C157_1 N158_1 C159_1 O160_1 -6(7) . . . . ? 
C157_1 N158_1 C159_1 C161_1 -175(4) . . . . ? 
O160_1 C159_1 C161_1 C162_1 -7(8) . . . . ? 
N158_1 C159_1 C161_1 C162_1 161(4) . . . . ? 
O160_1 C159_1 C161_1 N169_1 169(5) . . . . ? 
N158_1 C159_1 C161_1 N169_1 -23(6) . . . . ? 
N169_1 C161_1 C162_1 C163_1 1(9) . . . . ? 
C159_1 C161_1 C162_1 C163_1 177(6) . . . . ? 
C161_1 C162_1 C163_1 O164_1 174(6) . . . . ? 
C161_1 C162_1 C163_1 C171_1 -1(11) . . . . ? 
C162_1 C163_1 O164_1 C165_1 11(11) . . . . ? 
C171_1 C163_1 O164_1 C165_1 -174(7) . . . . ? 
C163_1 O164_1 C165_1 C166_1 158(6) . . . . ? 
O164_1 C165_1 C166_1 C167_1 150(10) . . . . ? 
O164_1 C165_1 C166_1 C168_1 -94(10) . . . . ? 
C162_1 C161_1 N169_1 C170_1 1(7) . . . . ? 
C159_1 C161_1 N169_1 C170_1 -174(4) . . . . ? 
C161_1 N169_1 C170_1 C171_1 -3(5) . . . . ? 
C161_1 N169_1 C170_1 C175_1 -177(3) . . . . ? 
N169_1 C170_1 C171_1 C172_1 -173(4) . . . . ? 
C175_1 C170_1 C171_1 C172_1 0.0 . . . . ? 
N169_1 C170_1 C171_1 C163_1 3(5) . . . . ? 
C175_1 C170_1 C171_1 C163_1 176(5) . . . . ? 
O164_1 C163_1 C171_1 C172_1 0(8) . . . . ? 
C162_1 C163_1 C171_1 C172_1 176(6) . . . . ? 
O164_1 C163_1 C171_1 C170_1 -176(4) . . . . ? 
C162_1 C163_1 C171_1 C170_1 -1(10) . . . . ? 
C170_1 C171_1 C172_1 C173_1 0.0 . . . . ? 
C163_1 C171_1 C172_1 C173_1 -176(5) . . . . ? 
C171_1 C172_1 C173_1 C174_1 0.0 . . . . ? 
C172_1 C173_1 C174_1 C175_1 0.0 . . . . ? 
C173_1 C174_1 C175_1 C170_1 0.0 . . . . ? 
C173_1 C174_1 C175_1 N176_1 -179(3) . . . . ? 
N169_1 C170_1 C175_1 C174_1 174(3) . . . . ? 
C171_1 C170_1 C175_1 C174_1 0.0 . . . . ? 
N169_1 C170_1 C175_1 N176_1 -8(4) . . . . ? 
C171_1 C170_1 C175_1 N176_1 179(3) . . . . ? 
C174_1 C175_1 N176_1 C177_1 -6(6) . . . . ? 
C170_1 C175_1 N176_1 C177_1 176(4) . . . . ? 
C175_1 N176_1 C177_1 O178_1 -7(8) . . . . ? 
C175_1 N176_1 C177_1 C179_1 178(4) . . . . ? 
O178_1 C177_1 C179_1 N187_1 174(4) . . . . ? 
N176_1 C177_1 C179_1 N187_1 -12(5) . . . . ? 
O178_1 C177_1 C179_1 C180_1 -6(6) . . . . ? 
N176_1 C177_1 C179_1 C180_1 169(4) . . . . ? 
N187_1 C179_1 C180_1 C181_1 6(7) . . . . ? 
C177_1 C179_1 C180_1 C181_1 -174(4) . . . . ? 
C179_1 C180_1 C181_1 O182_1 -179(4) . . . . ? 
C179_1 C180_1 C181_1 C189_1 -12(7) . . . . ? 
C180_1 C181_1 O182_1 C183_1 -22(8) . . . . ? 
C189_1 C181_1 O182_1 C183_1 170(4) . . . . ? 
C181_1 O182_1 C183_1 C184_1 -171(5) . . . . ? 
O182_1 C183_1 C184_1 C186_1 -174(4) . . . . ? 
O182_1 C183_1 C184_1 C185_1 -53(6) . . . . ? 
C180_1 C179_1 N187_1 C188_1 5(6) . . . . ? 
C177_1 C179_1 N187_1 C188_1 -175(3) . . . . ? 
C179_1 N187_1 C188_1 C189_1 -8(4) . . . . ? 
C179_1 N187_1 C188_1 C193_1 -180(3) . . . . ? 
N187_1 C188_1 C189_1 C190_1 -172(3) . . . . ? 
C193_1 C188_1 C189_1 C190_1 0.0 . . . . ? 
N187_1 C188_1 C189_1 C181_1 2(4) . . . . ? 
C193_1 C188_1 C189_1 C181_1 174(3) . . . . ? 
O182_1 C181_1 C189_1 C190_1 -9(6) . . . . ? 
C180_1 C181_1 C189_1 C190_1 -177(4) . . . . ? 
O182_1 C181_1 C189_1 C188_1 177(3) . . . . ? 
C180_1 C181_1 C189_1 C188_1 9(6) . . . . ? 
C188_1 C189_1 C190_1 C191_1 0.0 . . . . ? 
C181_1 C189_1 C190_1 C191_1 -174(3) . . . . ? 
C189_1 C190_1 C191_1 C192_1 0.0 . . . . ? 
C190_1 C191_1 C192_1 C193_1 0.0 . . . . ? 
C191_1 C192_1 C193_1 C188_1 0.0 . . . . ? 
C191_1 C192_1 C193_1 N194_1 -177(3) . . . . ? 
N187_1 C188_1 C193_1 C192_1 172(3) . . . . ? 
C189_1 C188_1 C193_1 C192_1 0.0 . . . . ? 
N187_1 C188_1 C193_1 N194_1 -11(4) . . . . ? 
C189_1 C188_1 C193_1 N194_1 177(3) . . . . ? 
C192_1 C193_1 N194_1 O196_1 143(5) . . . . ? 
C188_1 C193_1 N194_1 O196_1 -34(6) . . . . ? 
C192_1 C193_1 N194_1 O195_1 -27(5) . . . . ? 
C188_1 C193_1 N194_1 O195_1 156(3) . . . . ? 
O1_2 N3_2 C4_2 C5_2 -148(4) . . . . ? 
O2_2 N3_2 C4_2 C5_2 27(5) . . . . ? 
O1_2 N3_2 C4_2 C9_2 30(5) . . . . ? 
O2_2 N3_2 C4_2 C9_2 -156(3) . . . . ? 
C9_2 C4_2 C5_2 C6_2 0.0 . . . . ? 
N3_2 C4_2 C5_2 C6_2 178(3) . . . . ? 
C4_2 C5_2 C6_2 C7_2 0.0 . . . . ? 
C5_2 C6_2 C7_2 C8_2 0.0 . . . . ? 
C6_2 C7_2 C8_2 C9_2 0.0 . . . . ? 
C6_2 C7_2 C8_2 C13_2 179(3) . . . . ? 
C7_2 C8_2 C9_2 N10_2 175(3) . . . . ? 
C13_2 C8_2 C9_2 N10_2 -4(4) . . . . ? 
C7_2 C8_2 C9_2 C4_2 0.0 . . . . ? 
C13_2 C8_2 C9_2 C4_2 -179(3) . . . . ? 
C5_2 C4_2 C9_2 N10_2 -175(3) . . . . ? 
N3_2 C4_2 C9_2 N10_2 8(3) . . . . ? 
C5_2 C4_2 C9_2 C8_2 0.0 . . . . ? 
N3_2 C4_2 C9_2 C8_2 -178(3) . . . . ? 
C8_2 C9_2 N10_2 C11_2 0(4) . . . . ? 
C4_2 C9_2 N10_2 C11_2 175(3) . . . . ? 
C9_2 N10_2 C11_2 C12_2 7(6) . . . . ? 
C9_2 N10_2 C11_2 C19_2 177(3) . . . . ? 
N10_2 C11_2 C12_2 C13_2 -8(7) . . . . ? 
C19_2 C11_2 C12_2 C13_2 -179(4) . . . . ? 
C11_2 C12_2 C13_2 C8_2 3(6) . . . . ? 
C11_2 C12_2 C13_2 O14_2 -177(4) . . . . ? 
C9_2 C8_2 C13_2 C12_2 3(6) . . . . ? 
C7_2 C8_2 C13_2 C12_2 -176(3) . . . . ? 
C9_2 C8_2 C13_2 O14_2 -178(3) . . . . ? 
C7_2 C8_2 C13_2 O14_2 4(5) . . . . ? 
C12_2 C13_2 O14_2 C15_2 2(7) . . . . ? 
C8_2 C13_2 O14_2 C15_2 -178(4) . . . . ? 
C13_2 O14_2 C15_2 C16_2 164(4) . . . . ? 
O14_2 C15_2 C16_2 C17_2 -172(4) . . . . ? 
O14_2 C15_2 C16_2 C18_2 70(5) . . . . ? 
N10_2 C11_2 C19_2 O20_2 -163(4) . . . . ? 
C12_2 C11_2 C19_2 O20_2 10(6) . . . . ? 
N10_2 C11_2 C19_2 N21_2 17(6) . . . . ? 
C12_2 C11_2 C19_2 N21_2 -171(4) . . . . ? 
O20_2 C19_2 N21_2 C22_2 -5(7) . . . . ? 
C11_2 C19_2 N21_2 C22_2 176(4) . . . . ? 
C19_2 N21_2 C22_2 C23_2 13(6) . . . . ? 
C19_2 N21_2 C22_2 C27_2 -170(4) . . . . ? 
C27_2 C22_2 C23_2 C24_2 0.0 . . . . ? 
N21_2 C22_2 C23_2 C24_2 178(3) . . . . ? 
C22_2 C23_2 C24_2 C25_2 0.0 . . . . ? 
C23_2 C24_2 C25_2 C26_2 0.0 . . . . ? 
C24_2 C25_2 C26_2 C27_2 0.0 . . . . ? 
C24_2 C25_2 C26_2 C31_2 176(4) . . . . ? 
C25_2 C26_2 C27_2 N28_2 173(3) . . . . ? 
C31_2 C26_2 C27_2 N28_2 -3(4) . . . . ? 
C25_2 C26_2 C27_2 C22_2 0.0 . . . . ? 
C31_2 C26_2 C27_2 C22_2 -176(4) . . . . ? 
C23_2 C22_2 C27_2 N28_2 -174(3) . . . . ? 
N21_2 C22_2 C27_2 N28_2 9(3) . . . . ? 
C23_2 C22_2 C27_2 C26_2 0.0 . . . . ? 
N21_2 C22_2 C27_2 C26_2 -178(3) . . . . ? 
C26_2 C27_2 N28_2 C29_2 8(4) . . . . ? 
C22_2 C27_2 N28_2 C29_2 -178(3) . . . . ? 
C27_2 N28_2 C29_2 C30_2 -9(6) . . . . ? 
C27_2 N28_2 C29_2 C37_2 180(3) . . . . ? 
N28_2 C29_2 C30_2 C31_2 3(7) . . . . ? 
C37_2 C29_2 C30_2 C31_2 175(5) . . . . ? 
C29_2 C30_2 C31_2 O32_2 -180(5) . . . . ? 
C29_2 C30_2 C31_2 C26_2 2(8) . . . . ? 
C27_2 C26_2 C31_2 O32_2 179(3) . . . . ? 
C25_2 C26_2 C31_2 O32_2 3(6) . . . . ? 
C27_2 C26_2 C31_2 C30_2 -2(7) . . . . ? 
C25_2 C26_2 C31_2 C30_2 -179(4) . . . . ? 
C30_2 C31_2 O32_2 C33_2 5(9) . . . . ? 
C26_2 C31_2 O32_2 C33_2 -177(5) . . . . ? 
C31_2 O32_2 C33_2 C34_2 -173(7) . . . . ? 
O32_2 C33_2 C34_2 C36_2 35(13) . . . . ? 
O32_2 C33_2 C34_2 C35_2 167(9) . . . . ? 
N28_2 C29_2 C37_2 O38_2 -170(4) . . . . ? 
C30_2 C29_2 C37_2 O38_2 17(6) . . . . ? 
N28_2 C29_2 C37_2 N39_2 17(6) . . . . ? 
C30_2 C29_2 C37_2 N39_2 -156(4) . . . . ? 
O38_2 C37_2 N39_2 C40_2 5(7) . . . . ? 
C29_2 C37_2 N39_2 C40_2 178(4) . . . . ? 
C37_2 N39_2 C40_2 C41_2 6(5) . . . . ? 
C37_2 N39_2 C40_2 C45_2 180(4) . . . . ? 
N39_2 C40_2 C41_2 C42_2 174(3) . . . . ? 
C45_2 C40_2 C41_2 C42_2 0.0 . . . . ? 
C40_2 C41_2 C42_2 C43_2 0.0 . . . . ? 
C41_2 C42_2 C43_2 C44_2 0.0 . . . . ? 
C42_2 C43_2 C44_2 C49_2 176(4) . . . . ? 
C42_2 C43_2 C44_2 C45_2 0.0 . . . . ? 
C49_2 C44_2 C45_2 N46_2 2(4) . . . . ? 
C43_2 C44_2 C45_2 N46_2 177(3) . . . . ? 
C49_2 C44_2 C45_2 C40_2 -176(4) . . . . ? 
C43_2 C44_2 C45_2 C40_2 0.0 . . . . ? 
N39_2 C40_2 C45_2 N46_2 9(3) . . . . ? 
C41_2 C40_2 C45_2 N46_2 -177(3) . . . . ? 
N39_2 C40_2 C45_2 C44_2 -174(3) . . . . ? 
C41_2 C40_2 C45_2 C44_2 0.0 . . . . ? 
C44_2 C45_2 N46_2 C47_2 0(4) . . . . ? 
C40_2 C45_2 N46_2 C47_2 177(2) . . . . ? 
C45_2 N46_2 C47_2 C48_2 6(5) . . . . ? 
C45_2 N46_2 C47_2 C55_2 -175(3) . . . . ? 
N46_2 C47_2 C48_2 C49_2 -13(6) . . . . ? 
C55_2 C47_2 C48_2 C49_2 168(4) . . . . ? 
C43_2 C44_2 C49_2 C48_2 175(4) . . . . ? 
C45_2 C44_2 C49_2 C48_2 -10(7) . . . . ? 
C43_2 C44_2 C49_2 O50_2 8(7) . . . . ? 
C45_2 C44_2 C49_2 O50_2 -177(4) . . . . ? 
C47_2 C48_2 C49_2 C44_2 15(7) . . . . ? 
C47_2 C48_2 C49_2 O50_2 -177(4) . . . . ? 
C44_2 C49_2 O50_2 C51_2 -168(7) . . . . ? 
C48_2 C49_2 O50_2 C51_2 24(9) . . . . ? 
C49_2 O50_2 C51_2 C52_2 170(6) . . . . ? 
O50_2 C51_2 C52_2 C54_2 61(11) . . . . ? 
O50_2 C51_2 C52_2 C53_2 171(10) . . . . ? 
N46_2 C47_2 C55_2 O56_2 -167(3) . . . . ? 
C48_2 C47_2 C55_2 O56_2 13(5) . . . . ? 
N46_2 C47_2 C55_2 N57_2 17(4) . . . . ? 
C48_2 C47_2 C55_2 N57_2 -164(3) . . . . ? 
O56_2 C55_2 N57_2 C58_2 6(6) . . . . ? 
C47_2 C55_2 N57_2 C58_2 -178(3) . . . . ? 
C55_2 N57_2 C58_2 C59_2 2(4) . . . . ? 
C55_2 N57_2 C58_2 C63_2 -179(3) . . . . ? 
C63_2 C58_2 C59_2 C60_2 0.0 . . . . ? 
N57_2 C58_2 C59_2 C60_2 178(3) . . . . ? 
C58_2 C59_2 C60_2 C61_2 0.0 . . . . ? 
C59_2 C60_2 C61_2 C62_2 0.0 . . . . ? 
C60_2 C61_2 C62_2 C67_2 180(3) . . . . ? 
C60_2 C61_2 C62_2 C63_2 0.0 . . . . ? 
C67_2 C62_2 C63_2 N64_2 -7(3) . . . . ? 
C61_2 C62_2 C63_2 N64_2 172(3) . . . . ? 
C67_2 C62_2 C63_2 C58_2 -180(3) . . . . ? 
C61_2 C62_2 C63_2 C58_2 0.0 . . . . ? 
C59_2 C58_2 C63_2 N64_2 -173(3) . . . . ? 
N57_2 C58_2 C63_2 N64_2 9(3) . . . . ? 
C59_2 C58_2 C63_2 C62_2 0.0 . . . . ? 
N57_2 C58_2 C63_2 C62_2 -178(2) . . . . ? 
C62_2 C63_2 N64_2 C65_2 3(5) . . . . ? 
C58_2 C63_2 N64_2 C65_2 176(3) . . . . ? 
C63_2 N64_2 C65_2 C66_2 2(6) . . . . ? 
C63_2 N64_2 C65_2 C73_2 -179(3) . . . . ? 
N64_2 C65_2 C66_2 C67_2 -3(7) . . . . ? 
C73_2 C65_2 C66_2 C67_2 177(4) . . . . ? 
C61_2 C62_2 C67_2 O68_2 0(5) . . . . ? 
C63_2 C62_2 C67_2 O68_2 180(3) . . . . ? 
C61_2 C62_2 C67_2 C66_2 -174(3) . . . . ? 
C63_2 C62_2 C67_2 C66_2 6(5) . . . . ? 
C65_2 C66_2 C67_2 C62_2 -1(7) . . . . ? 
C65_2 C66_2 C67_2 O68_2 -175(4) . . . . ? 
C62_2 C67_2 O68_2 C69_2 -165(5) . . . . ? 
C66_2 C67_2 O68_2 C69_2 8(7) . . . . ? 
C67_2 O68_2 C69_2 C70_2 -89(6) . . . . ? 
O68_2 C69_2 C70_2 C71_2 -179(7) . . . . ? 
O68_2 C69_2 C70_2 C72_2 -64(7) . . . . ? 
N64_2 C65_2 C73_2 O74_2 -166(4) . . . . ? 
C66_2 C65_2 C73_2 O74_2 14(7) . . . . ? 
N64_2 C65_2 C73_2 N75_2 20(6) . . . . ? 
C66_2 C65_2 C73_2 N75_2 -161(4) . . . . ? 
O74_2 C73_2 N75_2 C76_2 11(7) . . . . ? 
C65_2 C73_2 N75_2 C76_2 -175(3) . . . . ? 
C73_2 N75_2 C76_2 C77_2 1(5) . . . . ? 
C73_2 N75_2 C76_2 C81_2 -178(3) . . . . ? 
C81_2 C76_2 C77_2 C78_2 0.0 . . . . ? 
N75_2 C76_2 C77_2 C78_2 -179(3) . . . . ? 
C76_2 C77_2 C78_2 C79_2 0.0 . . . . ? 
C77_2 C78_2 C79_2 C80_2 0.0 . . . . ? 
C78_2 C79_2 C80_2 C81_2 0.0 . . . . ? 
C78_2 C79_2 C80_2 C85_2 -179(4) . . . . ? 
C79_2 C80_2 C81_2 C76_2 0.0 . . . . ? 
C85_2 C80_2 C81_2 C76_2 179(3) . . . . ? 
C79_2 C80_2 C81_2 N82_2 174(3) . . . . ? 
C85_2 C80_2 C81_2 N82_2 -7(3) . . . . ? 
C77_2 C76_2 C81_2 C80_2 0.0 . . . . ? 
N75_2 C76_2 C81_2 C80_2 179(3) . . . . ? 
C77_2 C76_2 C81_2 N82_2 -175(3) . . . . ? 
N75_2 C76_2 C81_2 N82_2 4(3) . . . . ? 
C80_2 C81_2 N82_2 C83_2 8(4) . . . . ? 
C76_2 C81_2 N82_2 C83_2 -177(3) . . . . ? 
C81_2 N82_2 C83_2 C84_2 -2(6) . . . . ? 
C81_2 N82_2 C83_2 C91_2 -179(3) . . . . ? 
N82_2 C83_2 C84_2 C85_2 -3(6) . . . . ? 
C91_2 C83_2 C84_2 C85_2 174(4) . . . . ? 
C83_2 C84_2 C85_2 O86_2 -175(4) . . . . ? 
C83_2 C84_2 C85_2 C80_2 4(8) . . . . ? 
C79_2 C80_2 C85_2 O86_2 -1(6) . . . . ? 
C81_2 C80_2 C85_2 O86_2 -180(3) . . . . ? 
C79_2 C80_2 C85_2 C84_2 179(5) . . . . ? 
C81_2 C80_2 C85_2 C84_2 1(7) . . . . ? 
C84_2 C85_2 O86_2 C87_2 -2(8) . . . . ? 
C80_2 C85_2 O86_2 C87_2 178(6) . . . . ? 
C85_2 O86_2 C87_2 C88_2 -178(5) . . . . ? 
O86_2 C87_2 C88_2 C89_2 172(7) . . . . ? 
O86_2 C87_2 C88_2 C90_2 -79(7) . . . . ? 
N82_2 C83_2 C91_2 O92_2 -176(3) . . . . ? 
C84_2 C83_2 C91_2 O92_2 7(6) . . . . ? 
N82_2 C83_2 C91_2 N93_2 6(5) . . . . ? 
C84_2 C83_2 C91_2 N93_2 -171(4) . . . . ? 
O92_2 C91_2 N93_2 C94_2 -2(5) . . . . ? 
C83_2 C91_2 N93_2 C94_2 176(3) . . . . ? 
C91_2 N93_2 C94_2 C15_4 -168(3) . . . . ? 
C17_4 C103_2 N104_2 C105_2 -169(4) . . . . ? 
C103_2 N104_2 C105_2 O106_2 -6(6) . . . . ? 
C103_2 N104_2 C105_2 C107_2 174(4) . . . . ? 
O106_2 C105_2 C107_2 N115_2 -167(4) . . . . ? 
N104_2 C105_2 C107_2 N115_2 14(6) . . . . ? 
O106_2 C105_2 C107_2 C108_2 9(7) . . . . ? 
N104_2 C105_2 C107_2 C108_2 -170(3) . . . . ? 
N115_2 C107_2 C108_2 C109_2 -8(7) . . . . ? 
C105_2 C107_2 C108_2 C109_2 176(4) . . . . ? 
C107_2 C108_2 C109_2 O110_2 -178(5) . . . . ? 
C107_2 C108_2 C109_2 C117_2 5(6) . . . . ? 
C108_2 C109_2 O110_2 C11'_2 2(10) . . . . ? 
C117_2 C109_2 O110_2 C11'_2 179(7) . . . . ? 
C108_2 C109_2 O110_2 C111_2 -164(9) . . . . ? 
C117_2 C109_2 O110_2 C111_2 13(9) . . . . ? 
C109_2 O110_2 C111_2 C112_2 138(9) . . . . ? 
C11'_2 O110_2 C111_2 C112_2 -27(16) . . . . ? 
O110_2 C111_2 C112_2 C114_2 12(15) . . . . ? 
O110_2 C111_2 C112_2 C113_2 -103(16) . . . . ? 
C109_2 O110_2 C11'_2 C12'_2 176(7) . . . . ? 
C111_2 O110_2 C11'_2 C12'_2 -19(16) . . . . ? 
O110_2 C11'_2 C12'_2 C14'_2 145(16) . . . . ? 
O110_2 C11'_2 C12'_2 C13'_2 -69(13) . . . . ? 
C108_2 C107_2 N115_2 C116_2 7(6) . . . . ? 
C105_2 C107_2 N115_2 C116_2 -178(3) . . . . ? 
C107_2 N115_2 C116_2 C117_2 -5(4) . . . . ? 
C107_2 N115_2 C116_2 C121_2 173(3) . . . . ? 
N115_2 C116_2 C117_2 C118_2 178(3) . . . . ? 
C121_2 C116_2 C117_2 C118_2 0.0 . . . . ? 
N115_2 C116_2 C117_2 C109_2 4(4) . . . . ? 
C121_2 C116_2 C117_2 C109_2 -174(4) . . . . ? 
O110_2 C109_2 C117_2 C118_2 5(5) . . . . ? 
C108_2 C109_2 C117_2 C118_2 -178(3) . . . . ? 
O110_2 C109_2 C117_2 C116_2 179(3) . . . . ? 
C108_2 C109_2 C117_2 C116_2 -3(5) . . . . ? 
C116_2 C117_2 C118_2 C119_2 0.0 . . . . ? 
C109_2 C117_2 C118_2 C119_2 175(3) . . . . ? 
C117_2 C118_2 C119_2 C120_2 0.0 . . . . ? 
C118_2 C119_2 C120_2 C121_2 0.0 . . . . ? 
C119_2 C120_2 C121_2 C116_2 0.0 . . . . ? 
C119_2 C120_2 C121_2 N122_2 173(3) . . . . ? 
N115_2 C116_2 C121_2 C120_2 -178(3) . . . . ? 
C117_2 C116_2 C121_2 C120_2 0.0 . . . . ? 
N115_2 C116_2 C121_2 N122_2 8(3) . . . . ? 
C117_2 C116_2 C121_2 N122_2 -173(3) . . . . ? 
C120_2 C121_2 N122_2 C123_2 12(6) . . . . ? 
C116_2 C121_2 N122_2 C123_2 -175(4) . . . . ? 
C121_2 N122_2 C123_2 O124_2 -2(8) . . . . ? 
C121_2 N122_2 C123_2 C125_2 -178(4) . . . . ? 
O124_2 C123_2 C125_2 N133_2 -167(4) . . . . ? 
N122_2 C123_2 C125_2 N133_2 10(6) . . . . ? 
O124_2 C123_2 C125_2 C126_2 17(7) . . . . ? 
N122_2 C123_2 C125_2 C126_2 -166(4) . . . . ? 
N133_2 C125_2 C126_2 C127_2 -3(7) . . . . ? 
C123_2 C125_2 C126_2 C127_2 173(4) . . . . ? 
C125_2 C126_2 C127_2 O128_2 -178(5) . . . . ? 
C125_2 C126_2 C127_2 C135_2 2(7) . . . . ? 
C126_2 C127_2 O128_2 C129_2 11(8) . . . . ? 
C135_2 C127_2 O128_2 C129_2 -169(5) . . . . ? 
C127_2 O128_2 C129_2 C130_2 -84(7) . . . . ? 
O128_2 C129_2 C130_2 C131_2 161(8) . . . . ? 
O128_2 C129_2 C130_2 C132_2 -81(8) . . . . ? 
C126_2 C125_2 N133_2 C134_2 1(5) . . . . ? 
C123_2 C125_2 N133_2 C134_2 -175(3) . . . . ? 
C125_2 N133_2 C134_2 C135_2 2(3) . . . . ? 
C125_2 N133_2 C134_2 C139_2 -178(2) . . . . ? 
N133_2 C134_2 C135_2 C136_2 179(2) . . . . ? 
C139_2 C134_2 C135_2 C136_2 0.0 . . . . ? 
N133_2 C134_2 C135_2 C127_2 -3(3) . . . . ? 
C139_2 C134_2 C135_2 C127_2 177(3) . . . . ? 
O128_2 C127_2 C135_2 C134_2 -179(3) . . . . ? 
C126_2 C127_2 C135_2 C134_2 1(6) . . . . ? 
O128_2 C127_2 C135_2 C136_2 -2(5) . . . . ? 
C126_2 C127_2 C135_2 C136_2 178(3) . . . . ? 
C134_2 C135_2 C136_2 C137_2 0.0 . . . . ? 
C127_2 C135_2 C136_2 C137_2 -177(3) . . . . ? 
C135_2 C136_2 C137_2 C138_2 0.0 . . . . ? 
C136_2 C137_2 C138_2 C139_2 0.0 . . . . ? 
C137_2 C138_2 C139_2 N140_2 172(2) . . . . ? 
C137_2 C138_2 C139_2 C134_2 0.0 . . . . ? 
N133_2 C134_2 C139_2 N140_2 8(2) . . . . ? 
C135_2 C134_2 C139_2 N140_2 -172(2) . . . . ? 
N133_2 C134_2 C139_2 C138_2 -180(2) . . . . ? 
C135_2 C134_2 C139_2 C138_2 0.0 . . . . ? 
C138_2 C139_2 N140_2 C141_2 12(4) . . . . ? 
C134_2 C139_2 N140_2 C141_2 -176(3) . . . . ? 
C139_2 N140_2 C141_2 O142_2 -1(6) . . . . ? 
C139_2 N140_2 C141_2 C143_2 180(3) . . . . ? 
O142_2 C141_2 C143_2 N151_2 -165(4) . . . . ? 
N140_2 C141_2 C143_2 N151_2 14(5) . . . . ? 
O142_2 C141_2 C143_2 C144_2 20(6) . . . . ? 
N140_2 C141_2 C143_2 C144_2 -161(3) . . . . ? 
N151_2 C143_2 C144_2 C145_2 3(6) . . . . ? 
C141_2 C143_2 C144_2 C145_2 177(3) . . . . ? 
C143_2 C144_2 C145_2 O146_2 -174(4) . . . . ? 
C143_2 C144_2 C145_2 C153_2 -6(5) . . . . ? 
C153_2 C145_2 O146_2 C147_2 -177(5) . . . . ? 
C144_2 C145_2 O146_2 C147_2 -9(7) . . . . ? 
C145_2 O146_2 C147_2 C148_2 152(5) . . . . ? 
O146_2 C147_2 C148_2 C149_2 71(8) . . . . ? 
O146_2 C147_2 C148_2 C150_2 -171(7) . . . . ? 
C144_2 C143_2 N151_2 C152_2 -3(6) . . . . ? 
C141_2 C143_2 N151_2 C152_2 -177(3) . . . . ? 
C143_2 N151_2 C152_2 C153_2 8(4) . . . . ? 
C143_2 N151_2 C152_2 C157_2 -178(3) . . . . ? 
N151_2 C152_2 C153_2 C154_2 173(3) . . . . ? 
C157_2 C152_2 C153_2 C154_2 0.0 . . . . ? 
N151_2 C152_2 C153_2 C145_2 -11(3) . . . . ? 
C157_2 C152_2 C153_2 C145_2 175(3) . . . . ? 
O146_2 C145_2 C153_2 C152_2 178(3) . . . . ? 
C144_2 C145_2 C153_2 C152_2 10(5) . . . . ? 
O146_2 C145_2 C153_2 C154_2 -6(5) . . . . ? 
C144_2 C145_2 C153_2 C154_2 -175(3) . . . . ? 
C152_2 C153_2 C154_2 C155_2 0.0 . . . . ? 
C145_2 C153_2 C154_2 C155_2 -175(3) . . . . ? 
C153_2 C154_2 C155_2 C156_2 0.0 . . . . ? 
C154_2 C155_2 C156_2 C157_2 0.0 . . . . ? 
C155_2 C156_2 C157_2 C152_2 0.0 . . . . ? 
C155_2 C156_2 C157_2 N158_2 177(3) . . . . ? 
N151_2 C152_2 C157_2 C156_2 -174(3) . . . . ? 
C153_2 C152_2 C157_2 C156_2 0.0 . . . . ? 
N151_2 C152_2 C157_2 N158_2 8(3) . . . . ? 
C153_2 C152_2 C157_2 N158_2 -178(3) . . . . ? 
C156_2 C157_2 N158_2 C159_2 11(5) . . . . ? 
C152_2 C157_2 N158_2 C159_2 -172(3) . . . . ? 
C157_2 N158_2 C159_2 O160_2 -7(8) . . . . ? 
C157_2 N158_2 C159_2 C161_2 178(4) . . . . ? 
O160_2 C159_2 C161_2 N169_2 -160(5) . . . . ? 
N158_2 C159_2 C161_2 N169_2 15(7) . . . . ? 
O160_2 C159_2 C161_2 C162_2 16(8) . . . . ? 
N158_2 C159_2 C161_2 C162_2 -168(5) . . . . ? 
N169_2 C161_2 C162_2 C163_2 -6(11) . . . . ? 
C159_2 C161_2 C162_2 C163_2 178(7) . . . . ? 
C161_2 C162_2 C163_2 O164_2 -177(7) . . . . ? 
C161_2 C162_2 C163_2 C171_2 1(11) . . . . ? 
C162_2 C163_2 O164_2 C165_2 8(12) . . . . ? 
C171_2 C163_2 O164_2 C165_2 -169(9) . . . . ? 
C163_2 O164_2 C165_2 C166_2 -165(7) . . . . ? 
O164_2 C165_2 C166_2 C167_2 -174(9) . . . . ? 
O164_2 C165_2 C166_2 C168_2 -57(10) . . . . ? 
C162_2 C161_2 N169_2 C170_2 7(7) . . . . ? 
C159_2 C161_2 N169_2 C170_2 -176(4) . . . . ? 
C161_2 N169_2 C170_2 C171_2 -5(5) . . . . ? 
C161_2 N169_2 C170_2 C175_2 177(4) . . . . ? 
N169_2 C170_2 C171_2 C172_2 -177(4) . . . . ? 
C175_2 C170_2 C171_2 C172_2 0.0 . . . . ? 
N169_2 C170_2 C171_2 C163_2 0(5) . . . . ? 
C175_2 C170_2 C171_2 C163_2 178(5) . . . . ? 
C162_2 C163_2 C171_2 C172_2 179(4) . . . . ? 
O164_2 C163_2 C171_2 C172_2 -3(10) . . . . ? 
C162_2 C163_2 C171_2 C170_2 2(8) . . . . ? 
O164_2 C163_2 C171_2 C170_2 179(6) . . . . ? 
C170_2 C171_2 C172_2 C173_2 0.0 . . . . ? 
C163_2 C171_2 C172_2 C173_2 -178(5) . . . . ? 
C171_2 C172_2 C173_2 C174_2 0.0 . . . . ? 
C172_2 C173_2 C174_2 C175_2 0.0 . . . . ? 
C173_2 C174_2 C175_2 C170_2 0.0 . . . . ? 
C173_2 C174_2 C175_2 N176_2 174(4) . . . . ? 
N169_2 C170_2 C175_2 C174_2 177(4) . . . . ? 
C171_2 C170_2 C175_2 C174_2 0.0 . . . . ? 
N169_2 C170_2 C175_2 N176_2 3(4) . . . . ? 
C171_2 C170_2 C175_2 N176_2 -175(3) . . . . ? 
C174_2 C175_2 N176_2 C177_2 11(5) . . . . ? 
C170_2 C175_2 N176_2 C177_2 -175(3) . . . . ? 
C175_2 N176_2 C177_2 O178_2 11(7) . . . . ? 
C175_2 N176_2 C177_2 C179_2 -176(3) . . . . ? 
O178_2 C177_2 C179_2 N187_2 -179(4) . . . . ? 
N176_2 C177_2 C179_2 N187_2 7(4) . . . . ? 
O178_2 C177_2 C179_2 C180_2 6(6) . . . . ? 
N176_2 C177_2 C179_2 C180_2 -169(4) . . . . ? 
N187_2 C179_2 C180_2 C181_2 -2(6) . . . . ? 
C177_2 C179_2 C180_2 C181_2 173(4) . . . . ? 
C179_2 C180_2 C181_2 C189_2 6(7) . . . . ? 
C179_2 C180_2 C181_2 O182_2 -173(4) . . . . ? 
C180_2 C181_2 O182_2 C183_2 10(7) . . . . ? 
C189_2 C181_2 O182_2 C183_2 -169(5) . . . . ? 
C181_2 O182_2 C183_2 C184_2 179(4) . . . . ? 
O182_2 C183_2 C184_2 C185_2 58(8) . . . . ? 
O182_2 C183_2 C184_2 C186_2 -172(6) . . . . ? 
C180_2 C179_2 N187_2 C188_2 -6(5) . . . . ? 
C177_2 C179_2 N187_2 C188_2 179(3) . . . . ? 
C179_2 N187_2 C188_2 C189_2 10(4) . . . . ? 
C179_2 N187_2 C188_2 C193_2 -175(2) . . . . ? 
C180_2 C181_2 C189_2 C188_2 -2(5) . . . . ? 
O182_2 C181_2 C189_2 C188_2 177(3) . . . . ? 
C180_2 C181_2 C189_2 C190_2 176(3) . . . . ? 
O182_2 C181_2 C189_2 C190_2 -4(5) . . . . ? 
N187_2 C188_2 C189_2 C181_2 -6(3) . . . . ? 
C193_2 C188_2 C189_2 C181_2 179(3) . . . . ? 
N187_2 C188_2 C189_2 C190_2 176(3) . . . . ? 
C193_2 C188_2 C189_2 C190_2 0.0 . . . . ? 
C181_2 C189_2 C190_2 C191_2 -179(3) . . . . ? 
C188_2 C189_2 C190_2 C191_2 0.0 . . . . ? 
C189_2 C190_2 C191_2 C192_2 0.0 . . . . ? 
C190_2 C191_2 C192_2 C193_2 0.0 . . . . ? 
C191_2 C192_2 C193_2 C188_2 0.0 . . . . ? 
C191_2 C192_2 C193_2 N194_2 173(3) . . . . ? 
N187_2 C188_2 C193_2 C192_2 -176(3) . . . . ? 
C189_2 C188_2 C193_2 C192_2 0.0 . . . . ? 
N187_2 C188_2 C193_2 N194_2 13(4) . . . . ? 
C189_2 C188_2 C193_2 N194_2 -171(4) . . . . ? 
C192_2 C193_2 N194_2 O196_2 46(6) . . . . ? 
C188_2 C193_2 N194_2 O196_2 -142(5) . . . . ? 
C192_2 C193_2 N194_2 O195_2 -144(4) . . . . ? 
C188_2 C193_2 N194_2 O195_2 28(6) . . . . ? 
C7_3 C2_3 C3_3 C4_3 0.0 . . . . ? 
C8_3 C2_3 C3_3 C4_3 169(4) . . . . ? 
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ? 
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ? 
C4_3 C5_3 C6_3 C7_3 0.0 . . . . ? 
C5_3 C6_3 C7_3 C2_3 0.0 . . . . ? 
C3_3 C2_3 C7_3 C6_3 0.0 . . . . ? 
C8_3 C2_3 C7_3 C6_3 -169(4) . . . . ? 
C20_3 C15_3 C16_3 C17_3 0.0 . . . . ? 
C21_3 C15_3 C16_3 C17_3 -167(5) . . . . ? 
C15_3 C16_3 C17_3 C18_3 0.0 . . . . ? 
C16_3 C17_3 C18_3 C19_3 0.0 . . . . ? 
C17_3 C18_3 C19_3 C20_3 0.0 . . . . ? 
C18_3 C19_3 C20_3 C15_3 0.0 . . . . ? 
C16_3 C15_3 C20_3 C19_3 0.0 . . . . ? 
C21_3 C15_3 C20_3 C19_3 169(5) . . . . ? 
N93_1 C94_1 C5_4 C10_4 161(4) . . . . ? 
N93_1 C94_1 C5_4 N6_4 -15(5) . . . . ? 
C10_4 C5_4 N6_4 C7_4 5(5) . . . . ? 
C94_1 C5_4 N6_4 C7_4 -179(3) . . . . ? 
C5_4 N6_4 C7_4 C8_4 -2(6) . . . . ? 
C5_4 N6_4 C7_4 C103_1 178(2) . . . . ? 
N104_1 C103_1 C7_4 N6_4 -19(4) . . . . ? 
N104_1 C103_1 C7_4 C8_4 160(4) . . . . ? 
N6_4 C7_4 C8_4 C9_4 -8(7) . . . . ? 
C103_1 C7_4 C8_4 C9_4 172(4) . . . . ? 
C7_4 C8_4 C9_4 O11_4 -162(5) . . . . ? 
C7_4 C8_4 C9_4 C10_4 14(8) . . . . ? 
N6_4 C5_4 C10_4 C9_4 1(6) . . . . ? 
C94_1 C5_4 C10_4 C9_4 -174(5) . . . . ? 
O11_4 C9_4 C10_4 C5_4 164(6) . . . . ? 
C8_4 C9_4 C10_4 C5_4 -11(9) . . . . ? 
C10_4 C9_4 O11_4 C12_4 -9(10) . . . . ? 
C8_4 C9_4 O11_4 C12_4 166(6) . . . . ? 
C9_4 O11_4 C12_4 C22_4 -176(5) . . . . ? 
N93_2 C94_2 C15_4 C20_4 -166(3) . . . . ? 
N93_2 C94_2 C15_4 N16_4 18(4) . . . . ? 
C20_4 C15_4 N16_4 C17_4 6(5) . . . . ? 
C94_2 C15_4 N16_4 C17_4 -177(3) . . . . ? 
C15_4 N16_4 C17_4 C18_4 -8(6) . . . . ? 
C15_4 N16_4 C17_4 C103_2 178(3) . . . . ? 
N104_2 C103_2 C17_4 C18_4 -159(4) . . . . ? 
N104_2 C103_2 C17_4 N16_4 17(4) . . . . ? 
N16_4 C17_4 C18_4 C19_4 5(7) . . . . ? 
C103_2 C17_4 C18_4 C19_4 179(4) . . . . ? 
C17_4 C18_4 C19_4 C20_4 -1(8) . . . . ? 
C17_4 C18_4 C19_4 O21_4 -173(6) . . . . ? 
O21_4 C19_4 C20_4 C15_4 170(7) . . . . ? 
C18_4 C19_4 C20_4 C15_4 1(9) . . . . ? 
N16_4 C15_4 C20_4 C19_4 -3(7) . . . . ? 
C94_2 C15_4 C20_4 C19_4 -179(5) . . . . ? 
C20_4 C19_4 O21_4 C22_4 5(12) . . . . ? 
C18_4 C19_4 O21_4 C22_4 175(7) . . . . ? 
C19_4 O21_4 C22_4 C12_4 -166(6) . . . . ? 
O11_4 C12_4 C22_4 O21_4 -78(7) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.793 
_diffrn_reflns_theta_full              29.88 
_diffrn_measured_fraction_theta_full   0.793 
_refine_diff_density_max    0.440 
_refine_diff_density_min   -0.215 
_refine_diff_density_rms    0.049 
