 
data_5 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C76 H98 N10 O8' 
_chemical_formula_weight          1279.64 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x+1/2, -y+1/2, z+1/2' 
 '-x, -y, -z' 
 '-x-1/2, y-1/2, -z-1/2' 
 
_cell_length_a                    6.937(3) 
_cell_length_b                    24.3618(10) 
_cell_length_c                    43.7079(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  94.102(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      7368(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.154 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2752 
_exptl_absorpt_coefficient_mu     0.600 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'micro-focus rotating anode' 
_diffrn_radiation_monochromator   'Confocal'
_diffrn_measurement_device_type   'Rigaku RAXIS Rapid' 
_diffrn_measurement_method        ω-scans
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             58549 
_diffrn_reflns_av_R_equivalents   0.0635 
_diffrn_reflns_av_sigmaI/netI     0.0343 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -26 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -50 
_diffrn_reflns_limit_l_max        37 
_diffrn_reflns_theta_min          6.36 
_diffrn_reflns_theta_max          71.05 
_reflns_number_total              11959 
_reflns_number_gt                 7553 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear' 
_computing_cell_refinement        'CrystalClear'
_computing_data_reduction         'CrystalClear'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.2653P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0002(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          11959 
_refine_ls_number_parameters      859 
_refine_ls_number_restraints      865 
_refine_ls_R_factor_all           0.1279 
_refine_ls_R_factor_gt            0.1031 
_refine_ls_wR_factor_ref          0.3651 
_refine_ls_wR_factor_gt           0.3359 
_refine_ls_goodness_of_fit_ref    1.088 
_refine_ls_restrained_S_all       1.101 
_refine_ls_shift/su_max           0.330 
_refine_ls_shift/su_mean          0.047 
 
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 0.5464(4) 0.28885(11) 0.02663(6) 0.0983(7) Uani 1 1 d U . . 
C2_1 C 0.5283(4) 0.24216(16) 0.01664(8) 0.0789(9) Uani 1 1 d U . . 
N3_1 N 0.5614(4) 0.19595(12) 0.03381(7) 0.0811(8) Uani 1 1 d U . . 
H3_1 H 0.5398 0.1659 0.0238 0.097 Uiso 1 1 calc R . . 
C4_1 C 0.6239(4) 0.18817(15) 0.06465(8) 0.0745(8) Uani 1 1 d U . . 
C5_1 C 0.6675(5) 0.23183(16) 0.08517(9) 0.0865(9) Uani 1 1 d U . . 
H5_1 H 0.6545 0.2684 0.0793 0.104 Uiso 1 1 calc R . . 
C6_1 C 0.7309(4) 0.21662(17) 0.11467(8) 0.0867(10) Uani 1 1 d U . . 
H6_1 H 0.7614 0.2438 0.1292 0.104 Uiso 1 1 calc R . . 
C7_1 C 0.7496(4) 0.16381(17) 0.12295(8) 0.0837(9) Uani 1 1 d U . . 
H7_1 H 0.7943 0.1544 0.1428 0.100 Uiso 1 1 calc R . . 
C8_1 C 0.7009(4) 0.12334(15) 0.10124(7) 0.0767(9) Uani 1 1 d U . . 
N9_1 N 0.6397(3) 0.13648(12) 0.07213(6) 0.0758(7) Uani 1 1 d U . . 
N10_1 N 0.7084(3) 0.06739(12) 0.10619(6) 0.0771(7) Uani 1 1 d U . . 
H10_1 H 0.6749 0.0480 0.0902 0.093 Uiso 1 1 calc R . . 
C11_1 C 0.7588(4) 0.03763(16) 0.13154(8) 0.0810(9) Uani 1 1 d U . . 
O12_1 O 0.8093(3) 0.05670(11) 0.15698(5) 0.0951(8) Uani 1 1 d U . . 
C13_1 C 0.7459(4) -0.02329(15) 0.12574(7) 0.0761(8) Uani 1 1 d U . . 
N14_1 N 0.6891(3) -0.03787(12) 0.09747(6) 0.0777(7) Uani 1 1 d U . . 
C15_1 C 0.6753(4) -0.09312(15) 0.09088(7) 0.0717(8) Uani 1 1 d U . . 
C16_1 C 0.7188(4) -0.13362(16) 0.11335(7) 0.0757(8) Uani 1 1 d U . . 
C17_1 C 0.7784(4) -0.11542(18) 0.14395(8) 0.0847(9) Uani 1 1 d U . . 
C18_1 C 0.7931(4) -0.06062(18) 0.14990(8) 0.0845(9) Uani 1 1 d U . . 
H18_1 H 0.8334 -0.0480 0.1694 0.101 Uiso 1 1 calc R . . 
C19_1 C 0.6143(4) -0.10756(14) 0.06035(7) 0.0746(8) Uani 1 1 d U . . 
C20_1 C 0.6011(4) -0.16327(15) 0.05314(8) 0.0751(8) Uani 1 1 d U . . 
C21_1 C 0.6466(4) -0.20449(15) 0.07609(8) 0.0775(8) Uani 1 1 d U . . 
C22_1 C 0.7024(4) -0.18872(16) 0.10542(8) 0.0805(9) Uani 1 1 d U . . 
H22_1 H 0.7297 -0.2154 0.1203 0.097 Uiso 1 1 calc R . . 
N23_1 N 0.5445(3) -0.17742(12) 0.02316(6) 0.0761(7) Uani 1 1 d U . . 
C24_1 C 0.5319(4) -0.22903(14) 0.01599(8) 0.0759(8) Uani 1 1 d U . . 
C25_1 C 0.5731(4) -0.27302(16) 0.03657(9) 0.0860(9) Uani 1 1 d U . . 
H25_1 H 0.5636 -0.3093 0.0300 0.103 Uiso 1 1 calc R . . 
C26_1 C 0.6273(5) -0.26069(16) 0.06641(9) 0.0852(9) Uani 1 1 d U . . 
O27_1 O 0.8145(3) -0.15646(11) 0.16453(5) 0.0950(7) Uani 1 1 d U . . 
C28_1 C 0.8636(6) -0.1431(2) 0.19583(8) 0.1079(13) Uani 1 1 d DU . . 
H28_1 H 0.9559 -0.1126 0.1973 0.129 Uiso 1 1 calc R . . 
C29_1 C 0.6751(7) -0.1267(2) 0.21051(11) 0.1442(18) Uani 1 1 d DU . . 
H29A_1 H 0.6119 -0.0982 0.1979 0.173 Uiso 1 1 calc R . . 
H29B_1 H 0.5899 -0.1583 0.2097 0.173 Uiso 1 1 calc R . . 
C30_1 C 0.6934(10) -0.1075(3) 0.24146(15) 0.195(3) Uani 1 1 d DU . . 
H30A_1 H 0.7776 -0.0757 0.2433 0.234 Uiso 1 1 calc R . . 
H30B_1 H 0.7464 -0.1360 0.2551 0.234 Uiso 1 1 calc R . . 
C31_1 C 0.4708(14) -0.0910(5) 0.2501(2) 0.272(5) Uani 1 1 d DU . . 
H31A_1 H 0.4215 -0.0605 0.2375 0.327 Uiso 1 1 calc R . . 
H31B_1 H 0.3841 -0.1220 0.2468 0.327 Uiso 1 1 calc R . . 
C32_1 C 0.4864(18) -0.0773(7) 0.2789(3) 0.360(8) Uani 1 1 d DU . . 
H32A_1 H 0.3619 -0.0668 0.2852 0.540 Uiso 1 1 calc R . . 
H32B_1 H 0.5742 -0.0470 0.2818 0.540 Uiso 1 1 calc R . . 
H32C_1 H 0.5346 -0.1079 0.2909 0.540 Uiso 1 1 calc R . . 
C33_1 C 0.9571(6) -0.1950(2) 0.20993(9) 0.1120(13) Uani 1 1 d DU . . 
H33A_1 H 0.9972 -0.1878 0.2313 0.134 Uiso 1 1 calc R . . 
H33B_1 H 0.8609 -0.2240 0.2094 0.134 Uiso 1 1 calc R . . 
C34_1 C 1.1312(6) -0.21529(19) 0.19377(9) 0.1116(13) Uani 1 1 d DU . . 
H34A_1 H 1.0875 -0.2269 0.1732 0.134 Uiso 1 1 calc R . . 
H34B_1 H 1.2195 -0.1848 0.1919 0.134 Uiso 1 1 calc R . . 
C35_1 C 1.2398(7) -0.2619(2) 0.20960(11) 0.1337(16) Uani 1 1 d DU . . 
H35A_1 H 1.2935 -0.2495 0.2295 0.160 Uiso 1 1 calc R . . 
H35B_1 H 1.1505 -0.2916 0.2129 0.160 Uiso 1 1 calc R . . 
C36_1 C 1.4005(8) -0.2831(3) 0.19156(13) 0.152(2) Uani 1 1 d DU . . 
H36A_1 H 1.4651 -0.3127 0.2025 0.228 Uiso 1 1 calc R . . 
H36B_1 H 1.4910 -0.2541 0.1886 0.228 Uiso 1 1 calc R . . 
H36C_1 H 1.3480 -0.2960 0.1720 0.228 Uiso 1 1 calc R . . 
C37_1 C 0.5631(5) -0.06400(16) 0.03680(8) 0.0937(10) Uani 1 1 d U . . 
H37A_1 H 0.6426 -0.0682 0.0198 0.140 Uiso 1 1 calc R . . 
H37B_1 H 0.5844 -0.0284 0.0459 0.140 Uiso 1 1 calc R . . 
H37C_1 H 0.4296 -0.0676 0.0297 0.140 Uiso 1 1 calc R . . 
O38_1 O 0.6667(4) -0.29791(11) 0.08907(6) 0.1035(8) Uani 1 1 d U . . 
C39_1 C 0.6632(7) -0.35530(18) 0.08250(12) 0.1247(15) Uani 1 1 d DU . . 
H39_1 H 0.7298 -0.3612 0.0637 0.150 Uiso 1 1 calc R . . 
C40_1 C 0.4554(8) -0.3763(2) 0.07679(15) 0.156(2) Uani 1 1 d DU . . 
H40A_1 H 0.3778 -0.3487 0.0657 0.187 Uiso 1 1 calc R . . 
H40B_1 H 0.4006 -0.3825 0.0963 0.187 Uiso 1 1 calc R . . 
C41_1 C 0.4479(11) -0.4305(3) 0.0581(2) 0.238(4) Uani 1 1 d DU . . 
H41A_1 H 0.5039 -0.4241 0.0388 0.285 Uiso 1 1 calc R . . 
H41B_1 H 0.5264 -0.4578 0.0693 0.285 Uiso 1 1 calc R . . 
C42_1 C 0.2559(16) -0.4519(4) 0.0521(3) 0.292(6) Uani 1 1 d DU . . 
H42A_1 H 0.2666 -0.4884 0.0436 0.350 Uiso 1 1 calc R . . 
H42B_1 H 0.1986 -0.4558 0.0716 0.350 Uiso 1 1 calc R . . 
C43_1 C 0.1299(15) -0.4223(6) 0.0328(3) 0.301(6) Uani 1 1 d DU . . 
H43A_1 H 0.0081 -0.4411 0.0305 0.451 Uiso 1 1 calc R . . 
H43B_1 H 0.1822 -0.4187 0.0132 0.451 Uiso 1 1 calc R . . 
H43C_1 H 0.1115 -0.3866 0.0414 0.451 Uiso 1 1 calc R . . 
C44_1 C 0.7830(14) -0.3822(3) 0.10905(19) 0.226(4) Uani 1 1 d DU . . 
H44A_1 H 0.7609 -0.4214 0.1066 0.272 Uiso 1 1 calc R . . 
H44B_1 H 0.9166 -0.3761 0.1048 0.272 Uiso 1 1 calc R . . 
C45_1 C 0.7755(17) -0.3726(5) 0.1392(2) 0.281(5) Uani 1 1 d DU . . 
H45A_1 H 0.6558 -0.3876 0.1458 0.337 Uiso 1 1 calc R . . 
H45B_1 H 0.7726 -0.3332 0.1424 0.337 Uiso 1 1 calc R . . 
C46_1 C 0.9516(17) -0.3979(4) 0.1603(3) 0.305(6) Uani 1 1 d DU . . 
H46A_1 H 1.0591 -0.3729 0.1584 0.366 Uiso 1 1 calc R . . 
H46B_1 H 0.9153 -0.3945 0.1812 0.366 Uiso 1 1 calc R . . 
C47_1 C 1.032(2) -0.4532(6) 0.1578(3) 0.386(9) Uani 1 1 d DU . . 
H47A_1 H 1.1356 -0.4581 0.1734 0.578 Uiso 1 1 calc R . . 
H47B_1 H 1.0805 -0.4579 0.1380 0.578 Uiso 1 1 calc R . . 
H47C_1 H 0.9330 -0.4799 0.1606 0.578 Uiso 1 1 calc R . . 
O1_2 O -0.0210(4) 0.29146(11) -0.01254(6) 0.0969(7) Uani 1 1 d U . . 
C2_2 C -0.0063(4) 0.24356(17) -0.00549(8) 0.0798(9) Uani 1 1 d U . . 
N3_2 N 0.0421(3) -0.20012(12) 0.02471(7) 0.0783(7) Uani 1 1 d U . . 
H3_2 H 0.0240 -0.1685 0.0163 0.094 Uiso 1 1 calc R . . 
C4_2 C 0.1029(4) -0.19848(14) 0.05556(8) 0.0742(8) Uani 1 1 d U . . 
C5_2 C 0.1388(4) -0.24477(15) 0.07366(9) 0.0831(9) Uani 1 1 d U . . 
H5_2 H 0.1216 -0.2801 0.0659 0.100 Uiso 1 1 calc R . . 
C6_2 C 0.2021(5) -0.23507(17) 0.10412(9) 0.0891(10) Uani 1 1 d U . . 
H6_2 H 0.2268 -0.2648 0.1171 0.107 Uiso 1 1 calc R . . 
C7_2 C 0.2289(4) -0.18326(16) 0.11544(8) 0.0795(9) Uani 1 1 d U . . 
H7_2 H 0.2740 -0.1770 0.1357 0.095 Uiso 1 1 calc R . . 
C8_2 C 0.1856(4) -0.14015(15) 0.09519(7) 0.0730(8) Uani 1 1 d U . . 
N9_2 N 0.1244(3) -0.14739(12) 0.06574(6) 0.0740(7) Uani 1 1 d U . . 
N10_2 N 0.2006(3) -0.08475(12) 0.10278(6) 0.0774(7) Uani 1 1 d U . . 
H10_2 H 0.1730 -0.0628 0.0877 0.093 Uiso 1 1 calc R . . 
C11_2 C 0.2511(4) -0.05937(16) 0.12979(8) 0.0774(9) Uani 1 1 d U . . 
O12_2 O 0.2984(3) -0.08214(11) 0.15412(5) 0.0940(7) Uani 1 1 d U . . 
C13_2 C 0.2484(4) 0.00289(15) 0.12669(7) 0.0751(8) Uani 1 1 d U . . 
N14_2 N 0.1932(3) 0.02123(12) 0.09922(6) 0.0740(7) Uani 1 1 d U . . 
C15_2 C 0.1847(4) 0.07679(15) 0.09497(7) 0.0743(8) Uani 1 1 d U . . 
C16_2 C 0.2347(4) 0.11454(15) 0.11946(8) 0.0774(9) Uani 1 1 d U . . 
C17_2 C 0.2925(4) 0.09117(17) 0.14900(8) 0.0815(9) Uani 1 1 d U . . 
C18_2 C 0.2992(4) 0.03532(17) 0.15240(8) 0.0830(9) Uani 1 1 d U . . 
H18_2 H 0.3364 0.0194 0.1713 0.100 Uiso 1 1 calc R . . 
C19_2 C 0.1250(4) 0.09639(14) 0.06560(7) 0.0744(8) Uani 1 1 d U . . 
C20_2 C 0.1165(4) 0.15310(15) 0.06065(8) 0.0748(8) Uani 1 1 d U . . 
C21_2 C 0.1668(4) 0.19093(15) 0.08521(8) 0.0794(9) Uani 1 1 d U . . 
C22_2 C 0.2258(4) 0.17043(16) 0.11422(8) 0.0821(9) Uani 1 1 d U . . 
H22_2 H 0.2594 0.1946 0.1302 0.098 Uiso 1 1 calc R . . 
N23_2 N 0.0613(3) 0.17167(12) 0.03137(6) 0.0771(7) Uani 1 1 d U . . 
C24_2 C 0.0555(4) 0.22461(16) 0.02694(8) 0.0789(9) Uani 1 1 d U . . 
C25_2 C 0.0998(5) 0.26535(16) 0.04949(9) 0.0882(10) Uani 1 1 d U . . 
H25_2 H 0.0918 0.3025 0.0447 0.106 Uiso 1 1 calc R . . 
C26_2 C 0.1553(5) 0.24806(16) 0.07880(9) 0.0846(9) Uani 1 1 d U . . 
O27_2 O 0.3334(3) 0.12924(11) 0.17115(5) 0.0959(8) Uani 1 1 d U . . 
C28_2 C 0.3834(6) 0.11197(19) 0.20204(8) 0.1049(12) Uani 1 1 d DU . . 
H28_2 H 0.4720 0.0806 0.2021 0.126 Uiso 1 1 calc R . . 
C29_2 C 0.4836(6) 0.16049(19) 0.21836(9) 0.1077(12) Uani 1 1 d DU . . 
H29A_2 H 0.3910 0.1901 0.2197 0.129 Uiso 1 1 calc R . . 
H29B_2 H 0.5261 0.1496 0.2391 0.129 Uiso 1 1 calc R . . 
C30_2 C 0.6544(6) 0.18132(19) 0.20257(9) 0.1129(13) Uani 1 1 d DU . . 
H30A_2 H 0.6084 0.1975 0.1831 0.136 Uiso 1 1 calc R . . 
H30B_2 H 0.7360 0.1504 0.1982 0.136 Uiso 1 1 calc R . . 
C31_2 C 0.7766(7) 0.2238(2) 0.22084(10) 0.1324(16) Uani 1 1 d DU . . 
H31A_2 H 0.6922 0.2523 0.2277 0.159 Uiso 1 1 calc R . . 
H31B_2 H 0.8376 0.2062 0.2389 0.159 Uiso 1 1 calc R . . 
C32_2 C 0.9313(8) 0.2500(3) 0.20309(12) 0.1474(19) Uani 1 1 d DU . . 
H32A_2 H 1.0019 0.2762 0.2159 0.221 Uiso 1 1 calc R . . 
H32B_2 H 0.8723 0.2683 0.1854 0.221 Uiso 1 1 calc R . . 
H32C_2 H 1.0181 0.2223 0.1967 0.221 Uiso 1 1 calc R . . 
C33_2 C 0.1944(6) 0.0950(2) 0.21671(10) 0.1277(15) Uani 1 1 d DU . . 
H33A_2 H 0.1122 0.1271 0.2176 0.153 Uiso 1 1 calc R . . 
H33B_2 H 0.1265 0.0684 0.2034 0.153 Uiso 1 1 calc R . . 
C34_2 C 0.2231(9) 0.0716(3) 0.24740(13) 0.175(2) Uani 1 1 d DU . . 
H34A_2 H 0.2878 0.0988 0.2607 0.210 Uiso 1 1 calc R . . 
H34B_2 H 0.3099 0.0405 0.2464 0.210 Uiso 1 1 calc R . . 
C35_2 C 0.0405(13) 0.0522(4) 0.26263(19) 0.228(4) Uani 1 1 d DU . . 
H35A_2 H 0.0789 0.0232 0.2770 0.274 Uiso 1 1 calc R . . 
H35B_2 H -0.0056 0.0826 0.2744 0.274 Uiso 1 1 calc R . . 
C36_2 C -0.1010(15) 0.0345(6) 0.2453(3) 0.320(7) Uani 1 1 d DU . . 
H36A_2 H -0.2033 0.0232 0.2576 0.480 Uiso 1 1 calc R . . 
H36B_2 H -0.0597 0.0038 0.2337 0.480 Uiso 1 1 calc R . . 
H36C_2 H -0.1467 0.0631 0.2315 0.480 Uiso 1 1 calc R . . 
C37_2 C 0.0665(5) 0.05706(16) 0.03983(8) 0.0912(10) Uani 1 1 d U . . 
H37A_2 H -0.0322 0.0736 0.0263 0.137 Uiso 1 1 calc R . . 
H37B_2 H 0.0177 0.0238 0.0482 0.137 Uiso 1 1 calc R . . 
H37C_2 H 0.1768 0.0488 0.0286 0.137 Uiso 1 1 calc R . . 
O38_2 O 0.2003(4) 0.28139(12) 0.10262(6) 0.1059(8) Uani 1 1 d U . . 
C39_2 C 0.2058(6) 0.33885(19) 0.09865(12) 0.1173(14) Uani 1 1 d DU . . 
H39_2 H 0.2638 0.3464 0.0793 0.141 Uiso 1 1 calc R . . 
C40_2 C -0.0020(7) 0.36202(17) 0.09611(12) 0.1319(16) Uani 1 1 d DU . . 
H40A_2 H -0.0836 0.3390 0.0825 0.158 Uiso 1 1 calc R . . 
H40B_2 H -0.0537 0.3615 0.1161 0.158 Uiso 1 1 calc R . . 
C41_2 C -0.0044(9) 0.4200(2) 0.08398(19) 0.188(3) Uani 1 1 d DU . . 
H41A_2 H 0.0749 0.4428 0.0981 0.225 Uiso 1 1 calc R . . 
H41B_2 H 0.0535 0.4203 0.0644 0.225 Uiso 1 1 calc R . . 
C42_2 C -0.2013(11) 0.4447(3) 0.0798(2) 0.221(4) Uani 1 1 d DU . . 
H42A_2 H -0.2606 0.4432 0.0992 0.265 Uiso 1 1 calc R . . 
H42B_2 H -0.1884 0.4830 0.0743 0.265 Uiso 1 1 calc R . . 
C43_2 C -0.3312(12) 0.4180(3) 0.0562(2) 0.234(4) Uani 1 1 d DU . . 
H43A_2 H -0.4533 0.4367 0.0547 0.352 Uiso 1 1 calc R . . 
H43B_2 H -0.3503 0.3804 0.0618 0.352 Uiso 1 1 calc R . . 
H43C_2 H -0.2748 0.4195 0.0368 0.352 Uiso 1 1 calc R . . 
C44_2 C 0.3430(12) 0.3601(3) 0.12465(17) 0.190(3) Uani 1 1 d DU . . 
H44A_2 H 0.4692 0.3444 0.1220 0.228 Uiso 1 1 calc R . . 
H44B_2 H 0.3546 0.3995 0.1219 0.228 Uiso 1 1 calc R . . 
C45_2 C 0.3042(17) 0.3516(4) 0.1535(2) 0.273(5) Uani 1 1 d DU . . 
H45A_2 H 0.2733 0.3132 0.1564 0.328 Uiso 1 1 calc R . . 
H45B_2 H 0.1934 0.3734 0.1583 0.328 Uiso 1 1 calc R . . 
C46_2 C 0.4929(18) 0.3687(4) 0.1763(2) 0.312(6) Uani 1 1 d DU . . 
H46A_2 H 0.4666 0.3598 0.1972 0.375 Uiso 1 1 calc R . . 
H46B_2 H 0.6022 0.3467 0.1710 0.375 Uiso 1 1 calc R . . 
C47_2 C 0.548(2) 0.4277(5) 0.1749(3) 0.372(9) Uani 1 1 d DU . . 
H47A_2 H 0.6588 0.4343 0.1888 0.559 Uiso 1 1 calc R . . 
H47B_2 H 0.4419 0.4499 0.1807 0.559 Uiso 1 1 calc R . . 
H47C_2 H 0.5774 0.4368 0.1544 0.559 Uiso 1 1 calc R . . 
O50_3 O 0.2578(8) 0.3817(4) 0.00751(19) 0.311(4) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
O1_1 C2_1 1.222(4) . ? 
C2_1 N3_1 1.363(4) . ? 
C2_1 C24_1 1.492(5) 3_655 ? 
N3_1 C4_1 1.399(4) . ? 
C4_1 N9_1 1.304(4) . ? 
C4_1 C5_1 1.410(5) . ? 
C5_1 C6_1 1.383(5) . ? 
C6_1 C7_1 1.340(5) . ? 
C7_1 C8_1 1.393(5) . ? 
C8_1 N9_1 1.351(4) . ? 
C8_1 N10_1 1.380(4) . ? 
N10_1 C11_1 1.349(4) . ? 
C11_1 O12_1 1.233(4) . ? 
C11_1 C13_1 1.507(5) . ? 
C13_1 N14_1 1.318(4) . ? 
C13_1 C18_1 1.414(5) . ? 
N14_1 C15_1 1.378(4) . ? 
C15_1 C16_1 1.409(5) . ? 
C15_1 C19_1 1.415(4) . ? 
C16_1 C22_1 1.389(5) . ? 
C16_1 C17_1 1.441(5) . ? 
C17_1 O27_1 1.356(4) . ? 
C17_1 C18_1 1.363(5) . ? 
C19_1 C20_1 1.395(5) . ? 
C19_1 C37_1 1.503(5) . ? 
C20_1 N23_1 1.384(4) . ? 
C20_1 C21_1 1.438(5) . ? 
C21_1 C22_1 1.368(5) . ? 
C21_1 C26_1 1.436(5) . ? 
N23_1 C24_1 1.297(4) . ? 
C24_1 C25_1 1.415(5) . ? 
C24_1 C2_1 1.492(5) 3_655 ? 
C25_1 C26_1 1.364(5) . ? 
C26_1 O38_1 1.356(4) . ? 
O27_1 C28_1 1.424(4) . ? 
C28_1 C33_1 1.531(6) . ? 
C28_1 C29_1 1.550(5) . ? 
C29_1 C30_1 1.428(7) . ? 
C30_1 C31_1 1.665(9) . ? 
C31_1 C32_1 1.299(11) . ? 
C33_1 C34_1 1.524(5) . ? 
C34_1 C35_1 1.504(5) . ? 
C35_1 C36_1 1.502(6) . ? 
O38_1 C39_1 1.427(5) . ? 
C39_1 C40_1 1.533(6) . ? 
C39_1 C44_1 1.526(7) . ? 
C40_1 C41_1 1.550(8) . ? 
C41_1 C42_1 1.437(10) . ? 
C42_1 C43_1 1.374(12) . ? 
C44_1 C45_1 1.342(10) . ? 
C45_1 C46_1 1.600(11) . ? 
C46_1 C47_1 1.466(13) . ? 
O1_2 C2_2 1.210(4) . ? 
C2_2 N3_2 1.363(5) 3 ? 
C2_2 C24_2 1.523(5) . ? 
N3_2 C2_2 1.363(5) 3 ? 
N3_2 C4_2 1.384(4) . ? 
C4_2 N9_2 1.327(4) . ? 
C4_2 C5_2 1.390(5) . ? 
C5_2 C6_2 1.392(5) . ? 
C6_2 C7_2 1.364(5) . ? 
C7_2 C8_2 1.392(5) . ? 
C8_2 N9_2 1.338(4) . ? 
C8_2 N10_2 1.392(4) . ? 
N10_2 C11_2 1.356(4) . ? 
C11_2 O12_2 1.223(4) . ? 
C11_2 C13_2 1.523(5) . ? 
C13_2 N14_2 1.313(4) . ? 
C13_2 C18_2 1.398(5) . ? 
N14_2 C15_2 1.367(4) . ? 
C15_2 C19_2 1.404(4) . ? 
C15_2 C16_2 1.435(5) . ? 
C16_2 C22_2 1.381(5) . ? 
C16_2 C17_2 1.442(5) . ? 
C17_2 O27_2 1.356(4) . ? 
C17_2 C18_2 1.369(5) . ? 
C19_2 C20_2 1.399(5) . ? 
C19_2 C37_2 1.512(5) . ? 
C20_2 N23_2 1.385(4) . ? 
C20_2 C21_2 1.439(5) . ? 
C21_2 C22_2 1.397(5) . ? 
C21_2 C26_2 1.421(5) . ? 
N23_2 C24_2 1.304(4) . ? 
C24_2 C25_2 1.417(5) . ? 
C25_2 C26_2 1.377(5) . ? 
C26_2 O38_2 1.339(4) . ? 
O27_2 C28_2 1.433(4) . ? 
C28_2 C29_2 1.522(5) . ? 
C28_2 C33_2 1.556(5) . ? 
C29_2 C30_2 1.502(5) . ? 
C30_2 C31_2 1.526(5) . ? 
C31_2 C32_2 1.511(6) . ? 
C33_2 C34_2 1.458(6) . ? 
C34_2 C35_2 1.547(8) . ? 
C35_2 C36_2 1.271(9) . ? 
O38_2 C39_2 1.411(5) . ? 
C39_2 C44_2 1.520(7) . ? 
C39_2 C40_2 1.545(6) . ? 
C40_2 C41_2 1.509(7) . ? 
C41_2 C42_2 1.491(8) . ? 
C42_2 C43_2 1.469(9) . ? 
C44_2 C45_2 1.324(9) . ? 
C45_2 C46_2 1.641(10) . ? 
C46_2 C47_2 1.488(12) . ? 
 
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 C2_1 N3_1 124.3(3) . . ? 
O1_1 C2_1 C24_1 123.8(3) . 3_655 ? 
N3_1 C2_1 C24_1 111.9(3) . 3_655 ? 
C2_1 N3_1 C4_1 132.1(3) . . ? 
N9_1 C4_1 N3_1 112.8(3) . . ? 
N9_1 C4_1 C5_1 124.0(3) . . ? 
N3_1 C4_1 C5_1 123.3(3) . . ? 
C6_1 C5_1 C4_1 115.5(4) . . ? 
C7_1 C6_1 C5_1 121.8(3) . . ? 
C6_1 C7_1 C8_1 118.8(4) . . ? 
N9_1 C8_1 N10_1 112.8(3) . . ? 
N9_1 C8_1 C7_1 121.2(4) . . ? 
N10_1 C8_1 C7_1 126.0(3) . . ? 
C4_1 N9_1 C8_1 118.7(3) . . ? 
C11_1 N10_1 C8_1 131.6(3) . . ? 
O12_1 C11_1 N10_1 125.3(4) . . ? 
O12_1 C11_1 C13_1 122.2(3) . . ? 
N10_1 C11_1 C13_1 112.5(3) . . ? 
N14_1 C13_1 C18_1 124.4(3) . . ? 
N14_1 C13_1 C11_1 115.7(3) . . ? 
C18_1 C13_1 C11_1 120.0(3) . . ? 
C13_1 N14_1 C15_1 118.1(3) . . ? 
N14_1 C15_1 C16_1 122.0(3) . . ? 
N14_1 C15_1 C19_1 116.8(3) . . ? 
C16_1 C15_1 C19_1 121.2(3) . . ? 
C22_1 C16_1 C15_1 119.6(3) . . ? 
C22_1 C16_1 C17_1 122.8(3) . . ? 
C15_1 C16_1 C17_1 117.6(3) . . ? 
O27_1 C17_1 C18_1 126.0(3) . . ? 
O27_1 C17_1 C16_1 114.6(4) . . ? 
C18_1 C17_1 C16_1 119.4(3) . . ? 
C17_1 C18_1 C13_1 118.5(3) . . ? 
C20_1 C19_1 C15_1 117.7(3) . . ? 
C20_1 C19_1 C37_1 121.6(3) . . ? 
C15_1 C19_1 C37_1 120.7(3) . . ? 
N23_1 C20_1 C19_1 117.7(3) . . ? 
N23_1 C20_1 C21_1 121.3(3) . . ? 
C19_1 C20_1 C21_1 121.0(3) . . ? 
C22_1 C21_1 C20_1 119.4(3) . . ? 
C22_1 C21_1 C26_1 123.9(3) . . ? 
C20_1 C21_1 C26_1 116.7(3) . . ? 
C21_1 C22_1 C16_1 121.2(3) . . ? 
C24_1 N23_1 C20_1 118.6(3) . . ? 
N23_1 C24_1 C25_1 125.0(3) . . ? 
N23_1 C24_1 C2_1 116.6(3) . 3_655 ? 
C25_1 C24_1 C2_1 118.4(3) . 3_655 ? 
C26_1 C25_1 C24_1 118.0(4) . . ? 
O38_1 C26_1 C25_1 125.3(4) . . ? 
O38_1 C26_1 C21_1 114.4(3) . . ? 
C25_1 C26_1 C21_1 120.3(3) . . ? 
C17_1 O27_1 C28_1 119.3(3) . . ? 
O27_1 C28_1 C33_1 105.2(3) . . ? 
O27_1 C28_1 C29_1 107.8(3) . . ? 
C33_1 C28_1 C29_1 113.1(3) . . ? 
C30_1 C29_1 C28_1 117.1(5) . . ? 
C29_1 C30_1 C31_1 105.8(6) . . ? 
C32_1 C31_1 C30_1 105.5(10) . . ? 
C34_1 C33_1 C28_1 114.1(3) . . ? 
C35_1 C34_1 C33_1 114.8(3) . . ? 
C36_1 C35_1 C34_1 112.6(4) . . ? 
C26_1 O38_1 C39_1 120.6(3) . . ? 
O38_1 C39_1 C40_1 111.2(4) . . ? 
O38_1 C39_1 C44_1 105.5(4) . . ? 
C40_1 C39_1 C44_1 115.7(5) . . ? 
C39_1 C40_1 C41_1 111.5(5) . . ? 
C42_1 C41_1 C40_1 113.7(7) . . ? 
C43_1 C42_1 C41_1 117.5(11) . . ? 
C45_1 C44_1 C39_1 127.9(8) . . ? 
C44_1 C45_1 C46_1 114.6(10) . . ? 
C47_1 C46_1 C45_1 126.2(11) . . ? 
O1_2 C2_2 N3_2 125.7(3) . 3 ? 
O1_2 C2_2 C24_2 122.9(4) . . ? 
N3_2 C2_2 C24_2 111.4(3) 3 . ? 
C2_2 N3_2 C4_2 130.7(3) 3 . ? 
N9_2 C4_2 N3_2 111.9(3) . . ? 
N9_2 C4_2 C5_2 124.0(3) . . ? 
N3_2 C4_2 C5_2 124.1(3) . . ? 
C6_2 C5_2 C4_2 116.0(4) . . ? 
C7_2 C6_2 C5_2 122.0(3) . . ? 
C6_2 C7_2 C8_2 116.7(3) . . ? 
N9_2 C8_2 N10_2 111.7(3) . . ? 
N9_2 C8_2 C7_2 123.5(3) . . ? 
N10_2 C8_2 C7_2 124.8(3) . . ? 
C4_2 N9_2 C8_2 117.8(3) . . ? 
C11_2 N10_2 C8_2 131.3(3) . . ? 
O12_2 C11_2 N10_2 125.9(4) . . ? 
O12_2 C11_2 C13_2 122.0(3) . . ? 
N10_2 C11_2 C13_2 112.1(3) . . ? 
N14_2 C13_2 C18_2 125.7(4) . . ? 
N14_2 C13_2 C11_2 114.9(3) . . ? 
C18_2 C13_2 C11_2 119.4(3) . . ? 
C13_2 N14_2 C15_2 117.9(3) . . ? 
N14_2 C15_2 C19_2 117.9(3) . . ? 
N14_2 C15_2 C16_2 121.8(3) . . ? 
C19_2 C15_2 C16_2 120.3(3) . . ? 
C22_2 C16_2 C15_2 120.2(3) . . ? 
C22_2 C16_2 C17_2 123.0(3) . . ? 
C15_2 C16_2 C17_2 116.9(3) . . ? 
O27_2 C17_2 C18_2 126.8(3) . . ? 
O27_2 C17_2 C16_2 113.6(4) . . ? 
C18_2 C17_2 C16_2 119.7(3) . . ? 
C17_2 C18_2 C13_2 118.0(3) . . ? 
C20_2 C19_2 C15_2 118.9(3) . . ? 
C20_2 C19_2 C37_2 120.3(3) . . ? 
C15_2 C19_2 C37_2 120.8(3) . . ? 
N23_2 C20_2 C19_2 118.1(3) . . ? 
N23_2 C20_2 C21_2 121.1(3) . . ? 
C19_2 C20_2 C21_2 120.8(3) . . ? 
C22_2 C21_2 C26_2 122.5(3) . . ? 
C22_2 C21_2 C20_2 119.2(3) . . ? 
C26_2 C21_2 C20_2 118.2(3) . . ? 
C16_2 C22_2 C21_2 120.6(3) . . ? 
C24_2 N23_2 C20_2 117.6(3) . . ? 
N23_2 C24_2 C25_2 125.9(3) . . ? 
N23_2 C24_2 C2_2 116.2(3) . . ? 
C25_2 C24_2 C2_2 117.9(4) . . ? 
C26_2 C25_2 C24_2 117.7(4) . . ? 
O38_2 C26_2 C25_2 124.9(4) . . ? 
O38_2 C26_2 C21_2 115.7(3) . . ? 
C25_2 C26_2 C21_2 119.4(3) . . ? 
C17_2 O27_2 C28_2 119.7(3) . . ? 
O27_2 C28_2 C29_2 106.5(3) . . ? 
O27_2 C28_2 C33_2 108.2(3) . . ? 
C29_2 C28_2 C33_2 112.5(3) . . ? 
C30_2 C29_2 C28_2 113.3(3) . . ? 
C29_2 C30_2 C31_2 114.6(3) . . ? 
C32_2 C31_2 C30_2 114.0(4) . . ? 
C34_2 C33_2 C28_2 114.8(4) . . ? 
C33_2 C34_2 C35_2 117.0(6) . . ? 
C36_2 C35_2 C34_2 117.9(9) . . ? 
C26_2 O38_2 C39_2 120.8(3) . . ? 
O38_2 C39_2 C44_2 105.5(4) . . ? 
O38_2 C39_2 C40_2 109.7(3) . . ? 
C44_2 C39_2 C40_2 117.4(5) . . ? 
C41_2 C40_2 C39_2 110.7(4) . . ? 
C42_2 C41_2 C40_2 114.0(5) . . ? 
C43_2 C42_2 C41_2 114.8(7) . . ? 
C45_2 C44_2 C39_2 119.9(7) . . ? 
C44_2 C45_2 C46_2 109.2(9) . . ? 
C47_2 C46_2 C45_2 114.6(9) . . ? 
 
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 C2_1 N3_1 C4_1 -1.6(5) . . . . ? 
C24_1 C2_1 N3_1 C4_1 178.1(3) 3_655 . . . ? 
C2_1 N3_1 C4_1 N9_1 -179.2(3) . . . . ? 
C2_1 N3_1 C4_1 C5_1 0.0(5) . . . . ? 
N9_1 C4_1 C5_1 C6_1 0.3(4) . . . . ? 
N3_1 C4_1 C5_1 C6_1 -178.8(3) . . . . ? 
C4_1 C5_1 C6_1 C7_1 0.2(5) . . . . ? 
C5_1 C6_1 C7_1 C8_1 -1.0(5) . . . . ? 
C6_1 C7_1 C8_1 N9_1 1.4(4) . . . . ? 
C6_1 C7_1 C8_1 N10_1 -178.7(3) . . . . ? 
N3_1 C4_1 N9_1 C8_1 179.3(2) . . . . ? 
C5_1 C4_1 N9_1 C8_1 0.2(4) . . . . ? 
N10_1 C8_1 N9_1 C4_1 179.1(2) . . . . ? 
C7_1 C8_1 N9_1 C4_1 -1.0(4) . . . . ? 
N9_1 C8_1 N10_1 C11_1 -179.3(3) . . . . ? 
C7_1 C8_1 N10_1 C11_1 0.8(5) . . . . ? 
C8_1 N10_1 C11_1 O12_1 0.9(5) . . . . ? 
C8_1 N10_1 C11_1 C13_1 -179.5(3) . . . . ? 
O12_1 C11_1 C13_1 N14_1 179.7(3) . . . . ? 
N10_1 C11_1 C13_1 N14_1 0.1(4) . . . . ? 
O12_1 C11_1 C13_1 C18_1 -0.2(4) . . . . ? 
N10_1 C11_1 C13_1 C18_1 -179.8(2) . . . . ? 
C18_1 C13_1 N14_1 C15_1 -0.3(4) . . . . ? 
C11_1 C13_1 N14_1 C15_1 179.8(2) . . . . ? 
C13_1 N14_1 C15_1 C16_1 0.4(4) . . . . ? 
C13_1 N14_1 C15_1 C19_1 -179.9(2) . . . . ? 
N14_1 C15_1 C16_1 C22_1 180.0(3) . . . . ? 
C19_1 C15_1 C16_1 C22_1 0.2(4) . . . . ? 
N14_1 C15_1 C16_1 C17_1 0.3(4) . . . . ? 
C19_1 C15_1 C16_1 C17_1 -179.5(2) . . . . ? 
C22_1 C16_1 C17_1 O27_1 -0.9(4) . . . . ? 
C15_1 C16_1 C17_1 O27_1 178.8(2) . . . . ? 
C22_1 C16_1 C17_1 C18_1 179.3(3) . . . . ? 
C15_1 C16_1 C17_1 C18_1 -1.0(4) . . . . ? 
O27_1 C17_1 C18_1 C13_1 -178.7(3) . . . . ? 
C16_1 C17_1 C18_1 C13_1 1.1(4) . . . . ? 
N14_1 C13_1 C18_1 C17_1 -0.5(4) . . . . ? 
C11_1 C13_1 C18_1 C17_1 179.4(3) . . . . ? 
N14_1 C15_1 C19_1 C20_1 179.4(2) . . . . ? 
C16_1 C15_1 C19_1 C20_1 -0.8(4) . . . . ? 
N14_1 C15_1 C19_1 C37_1 -1.4(4) . . . . ? 
C16_1 C15_1 C19_1 C37_1 178.3(3) . . . . ? 
C15_1 C19_1 C20_1 N23_1 -179.0(2) . . . . ? 
C37_1 C19_1 C20_1 N23_1 1.9(4) . . . . ? 
C15_1 C19_1 C20_1 C21_1 0.5(4) . . . . ? 
C37_1 C19_1 C20_1 C21_1 -178.6(3) . . . . ? 
N23_1 C20_1 C21_1 C22_1 179.9(2) . . . . ? 
C19_1 C20_1 C21_1 C22_1 0.4(4) . . . . ? 
N23_1 C20_1 C21_1 C26_1 -0.9(4) . . . . ? 
C19_1 C20_1 C21_1 C26_1 179.6(3) . . . . ? 
C20_1 C21_1 C22_1 C16_1 -1.0(4) . . . . ? 
C26_1 C21_1 C22_1 C16_1 179.8(3) . . . . ? 
C15_1 C16_1 C22_1 C21_1 0.7(4) . . . . ? 
C17_1 C16_1 C22_1 C21_1 -179.6(3) . . . . ? 
C19_1 C20_1 N23_1 C24_1 179.8(2) . . . . ? 
C21_1 C20_1 N23_1 C24_1 0.3(4) . . . . ? 
C20_1 N23_1 C24_1 C25_1 -0.4(4) . . . . ? 
C20_1 N23_1 C24_1 C2_1 -179.6(2) . . . 3_655 ? 
N23_1 C24_1 C25_1 C26_1 1.1(4) . . . . ? 
C2_1 C24_1 C25_1 C26_1 -179.7(3) 3_655 . . . ? 
C24_1 C25_1 C26_1 O38_1 178.2(3) . . . . ? 
C24_1 C25_1 C26_1 C21_1 -1.7(4) . . . . ? 
C22_1 C21_1 C26_1 O38_1 0.9(4) . . . . ? 
C20_1 C21_1 C26_1 O38_1 -178.3(2) . . . . ? 
C22_1 C21_1 C26_1 C25_1 -179.2(3) . . . . ? 
C20_1 C21_1 C26_1 C25_1 1.6(4) . . . . ? 
C18_1 C17_1 O27_1 C28_1 3.4(5) . . . . ? 
C16_1 C17_1 O27_1 C28_1 -176.4(3) . . . . ? 
C17_1 O27_1 C28_1 C33_1 -162.0(3) . . . . ? 
C17_1 O27_1 C28_1 C29_1 77.0(4) . . . . ? 
O27_1 C28_1 C29_1 C30_1 -175.2(5) . . . . ? 
C33_1 C28_1 C29_1 C30_1 68.9(7) . . . . ? 
C28_1 C29_1 C30_1 C31_1 177.7(6) . . . . ? 
C29_1 C30_1 C31_1 C32_1 175.6(11) . . . . ? 
O27_1 C28_1 C33_1 C34_1 56.7(5) . . . . ? 
C29_1 C28_1 C33_1 C34_1 174.1(4) . . . . ? 
C28_1 C33_1 C34_1 C35_1 172.6(4) . . . . ? 
C33_1 C34_1 C35_1 C36_1 175.6(5) . . . . ? 
C25_1 C26_1 O38_1 C39_1 3.4(5) . . . . ? 
C21_1 C26_1 O38_1 C39_1 -176.8(3) . . . . ? 
C26_1 O38_1 C39_1 C40_1 -74.3(5) . . . . ? 
C26_1 O38_1 C39_1 C44_1 159.4(5) . . . . ? 
O38_1 C39_1 C40_1 C41_1 158.4(5) . . . . ? 
C44_1 C39_1 C40_1 C41_1 -81.1(7) . . . . ? 
C39_1 C40_1 C41_1 C42_1 -179.9(8) . . . . ? 
C40_1 C41_1 C42_1 C43_1 67.3(17) . . . . ? 
O38_1 C39_1 C44_1 C45_1 45.6(13) . . . . ? 
C40_1 C39_1 C44_1 C45_1 -77.8(12) . . . . ? 
C39_1 C44_1 C45_1 C46_1 -167.0(8) . . . . ? 
C44_1 C45_1 C46_1 C47_1 -44.9(18) . . . . ? 
C2_2 N3_2 C4_2 N9_2 178.8(3) 3 . . . ? 
C2_2 N3_2 C4_2 C5_2 -0.7(5) 3 . . . ? 
N9_2 C4_2 C5_2 C6_2 -0.4(4) . . . . ? 
N3_2 C4_2 C5_2 C6_2 179.0(3) . . . . ? 
C4_2 C5_2 C6_2 C7_2 -0.6(4) . . . . ? 
C5_2 C6_2 C7_2 C8_2 1.4(4) . . . . ? 
C6_2 C7_2 C8_2 N9_2 -1.5(4) . . . . ? 
C6_2 C7_2 C8_2 N10_2 178.7(3) . . . . ? 
N3_2 C4_2 N9_2 C8_2 -179.0(2) . . . . ? 
C5_2 C4_2 N9_2 C8_2 0.4(4) . . . . ? 
N10_2 C8_2 N9_2 C4_2 -179.6(2) . . . . ? 
C7_2 C8_2 N9_2 C4_2 0.5(4) . . . . ? 
N9_2 C8_2 N10_2 C11_2 178.0(3) . . . . ? 
C7_2 C8_2 N10_2 C11_2 -2.2(5) . . . . ? 
C8_2 N10_2 C11_2 O12_2 1.0(5) . . . . ? 
C8_2 N10_2 C11_2 C13_2 179.4(2) . . . . ? 
O12_2 C11_2 C13_2 N14_2 -179.5(3) . . . . ? 
N10_2 C11_2 C13_2 N14_2 1.9(3) . . . . ? 
O12_2 C11_2 C13_2 C18_2 -0.7(4) . . . . ? 
N10_2 C11_2 C13_2 C18_2 -179.3(2) . . . . ? 
C18_2 C13_2 N14_2 C15_2 0.3(4) . . . . ? 
C11_2 C13_2 N14_2 C15_2 179.0(2) . . . . ? 
C13_2 N14_2 C15_2 C19_2 -179.8(2) . . . . ? 
C13_2 N14_2 C15_2 C16_2 0.2(4) . . . . ? 
N14_2 C15_2 C16_2 C22_2 179.5(3) . . . . ? 
C19_2 C15_2 C16_2 C22_2 -0.5(4) . . . . ? 
N14_2 C15_2 C16_2 C17_2 -0.7(4) . . . . ? 
C19_2 C15_2 C16_2 C17_2 179.4(2) . . . . ? 
C22_2 C16_2 C17_2 O27_2 1.2(4) . . . . ? 
C15_2 C16_2 C17_2 O27_2 -178.6(2) . . . . ? 
C22_2 C16_2 C17_2 C18_2 -179.5(3) . . . . ? 
C15_2 C16_2 C17_2 C18_2 0.6(4) . . . . ? 
O27_2 C17_2 C18_2 C13_2 179.0(3) . . . . ? 
C16_2 C17_2 C18_2 C13_2 -0.1(4) . . . . ? 
N14_2 C13_2 C18_2 C17_2 -0.4(4) . . . . ? 
C11_2 C13_2 C18_2 C17_2 -179.0(3) . . . . ? 
N14_2 C15_2 C19_2 C20_2 -179.6(2) . . . . ? 
C16_2 C15_2 C19_2 C20_2 0.4(4) . . . . ? 
N14_2 C15_2 C19_2 C37_2 1.8(4) . . . . ? 
C16_2 C15_2 C19_2 C37_2 -178.3(3) . . . . ? 
C15_2 C19_2 C20_2 N23_2 178.6(2) . . . . ? 
C37_2 C19_2 C20_2 N23_2 -2.7(4) . . . . ? 
C15_2 C19_2 C20_2 C21_2 -0.3(4) . . . . ? 
C37_2 C19_2 C20_2 C21_2 178.3(3) . . . . ? 
N23_2 C20_2 C21_2 C22_2 -178.6(2) . . . . ? 
C19_2 C20_2 C21_2 C22_2 0.4(4) . . . . ? 
N23_2 C20_2 C21_2 C26_2 1.1(4) . . . . ? 
C19_2 C20_2 C21_2 C26_2 -180.0(3) . . . . ? 
C15_2 C16_2 C22_2 C21_2 0.5(4) . . . . ? 
C17_2 C16_2 C22_2 C21_2 -179.3(3) . . . . ? 
C26_2 C21_2 C22_2 C16_2 179.9(3) . . . . ? 
C20_2 C21_2 C22_2 C16_2 -0.4(4) . . . . ? 
C19_2 C20_2 N23_2 C24_2 -179.4(2) . . . . ? 
C21_2 C20_2 N23_2 C24_2 -0.4(4) . . . . ? 
C20_2 N23_2 C24_2 C25_2 -0.3(4) . . . . ? 
C20_2 N23_2 C24_2 C2_2 -179.8(2) . . . . ? 
O1_2 C2_2 C24_2 N23_2 178.6(3) . . . . ? 
N3_2 C2_2 C24_2 N23_2 -1.1(4) 3 . . . ? 
O1_2 C2_2 C24_2 C25_2 -0.9(4) . . . . ? 
N3_2 C2_2 C24_2 C25_2 179.3(2) 3 . . . ? 
N23_2 C24_2 C25_2 C26_2 0.3(5) . . . . ? 
C2_2 C24_2 C25_2 C26_2 179.9(3) . . . . ? 
C24_2 C25_2 C26_2 O38_2 -179.4(3) . . . . ? 
C24_2 C25_2 C26_2 C21_2 0.4(4) . . . . ? 
C22_2 C21_2 C26_2 O38_2 -1.5(4) . . . . ? 
C20_2 C21_2 C26_2 O38_2 178.8(3) . . . . ? 
C22_2 C21_2 C26_2 C25_2 178.6(3) . . . . ? 
C20_2 C21_2 C26_2 C25_2 -1.0(4) . . . . ? 
C18_2 C17_2 O27_2 C28_2 -2.4(4) . . . . ? 
C16_2 C17_2 O27_2 C28_2 176.8(3) . . . . ? 
C17_2 O27_2 C28_2 C29_2 161.5(3) . . . . ? 
C17_2 O27_2 C28_2 C33_2 -77.3(4) . . . . ? 
O27_2 C28_2 C29_2 C30_2 -55.4(4) . . . . ? 
C33_2 C28_2 C29_2 C30_2 -173.9(4) . . . . ? 
C28_2 C29_2 C30_2 C31_2 -170.8(4) . . . . ? 
C29_2 C30_2 C31_2 C32_2 -172.1(5) . . . . ? 
O27_2 C28_2 C33_2 C34_2 174.7(5) . . . . ? 
C29_2 C28_2 C33_2 C34_2 -67.9(6) . . . . ? 
C28_2 C33_2 C34_2 C35_2 -178.0(6) . . . . ? 
C33_2 C34_2 C35_2 C36_2 30.7(15) . . . . ? 
C25_2 C26_2 O38_2 C39_2 -4.2(5) . . . . ? 
C21_2 C26_2 O38_2 C39_2 176.0(3) . . . . ? 
C26_2 O38_2 C39_2 C44_2 -154.9(4) . . . . ? 
C26_2 O38_2 C39_2 C40_2 77.7(5) . . . . ? 
O38_2 C39_2 C40_2 C41_2 -165.6(5) . . . . ? 
C44_2 C39_2 C40_2 C41_2 74.0(7) . . . . ? 
C39_2 C40_2 C41_2 C42_2 177.8(6) . . . . ? 
C40_2 C41_2 C42_2 C43_2 -65.1(10) . . . . ? 
O38_2 C39_2 C44_2 C45_2 -60.1(10) . . . . ? 
C40_2 C39_2 C44_2 C45_2 62.5(10) . . . . ? 
C39_2 C44_2 C45_2 C46_2 169.8(7) . . . . ? 
C44_2 C45_2 C46_2 C47_2 62.5(14) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.838 
_diffrn_reflns_theta_full              71.05 
_diffrn_measured_fraction_theta_full   0.838 
_refine_diff_density_max    0.556 
_refine_diff_density_min   -0.492 
_refine_diff_density_rms    0.063 
