 
data_ih3159 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C70 H100 N4 O12' 
_chemical_formula_weight          1189.54 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    10.236(2) 
_cell_length_b                    11.502(3) 
_cell_length_c                    16.042(4) 
_cell_angle_alpha                 105.70(2) 
_cell_angle_beta                  102.39(2) 
_cell_angle_gamma                 96.23(2) 
_cell_volume                      1747.7(7) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.37 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.130 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              644 
_exptl_absorpt_coefficient_mu     0.612 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.7495 
_exptl_absorpt_correction_T_max   0.9138 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      1.54180 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_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             5179 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0202 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          4.06 
_diffrn_reflns_theta_max          59.96 
_reflns_number_total              5179 
_reflns_number_gt                 3301 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_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)+(0.1450P)²+0.9695P] 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        0.0107(14) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          5179 
_refine_ls_number_parameters      389 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1202 
_refine_ls_R_factor_gt            0.0854 
_refine_ls_wR_factor_ref          0.2793 
_refine_ls_wR_factor_gt           0.2442 
_refine_ls_goodness_of_fit_ref    1.045 
_refine_ls_restrained_S_all       1.045 
_refine_ls_shift/su_max           0.208 
_refine_ls_shift/su_mean          0.016 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
C1 C 0.1756(3) 0.1153(3) 0.6557(2) 0.0578(8) Uani 1 1 d . . . 
C2 C 0.2157(4) 0.2362(3) 0.7175(2) 0.0666(9) Uani 1 1 d . . . 
C3 C 0.3110(4) 0.3170(3) 0.7050(2) 0.0687(9) Uani 1 1 d . . . 
H3 H 0.3379 0.3968 0.7436 0.082 Uiso 1 1 calc R . . 
C4 C 0.3680(3) 0.2764(3) 0.6317(2) 0.0604(8) Uani 1 1 d . . . 
N5 N 0.3378(3) 0.1676(2) 0.57363(19) 0.0620(7) Uani 1 1 d . . . 
C6 C 0.2391(3) 0.0842(3) 0.5838(2) 0.0560(8) Uani 1 1 d . . . 
C7 C 0.2042(3) -0.0337(3) 0.5219(2) 0.0590(8) Uani 1 1 d . . . 
C8 C 0.1032(3) -0.1204(3) 0.5313(2) 0.0551(8) Uani 1 1 d . . . 
C9 C 0.0396(3) -0.0869(3) 0.6031(2) 0.0581(8) Uani 1 1 d . . . 
C10 C 0.0768(3) 0.0301(3) 0.6645(2) 0.0640(9) Uani 1 1 d . . . 
H10 H 0.0354 0.0511 0.7114 0.077 Uiso 1 1 calc R . . 
N11 N 0.0704(3) -0.2353(2) 0.47015(17) 0.0578(7) Uani 1 1 d . . . 
C12 C -0.0258(3) -0.3128(3) 0.4793(2) 0.0567(8) Uani 1 1 d . . . 
C13 C -0.0944(4) -0.2903(3) 0.5472(2) 0.0648(9) Uani 1 1 d . . . 
H13 H -0.1606 -0.3506 0.5496 0.078 Uiso 1 1 calc R . . 
C14 C -0.0614(4) -0.1773(3) 0.6099(2) 0.0654(9) Uani 1 1 d . . . 
O15 O 0.1513(3) 0.2556(2) 0.78359(18) 0.0912(9) Uani 1 1 d . . . 
C16 C 0.1799(6) 0.3710(4) 0.8534(3) 0.1072(17) Uani 1 1 d . . . 
H16 H 0.2007 0.4364 0.8273 0.129 Uiso 1 1 calc R . . 
C17 C 0.0489(9) 0.3840(7) 0.8797(5) 0.171(3) Uani 1 1 d . . . 
H17A H 0.0383 0.3270 0.9137 0.205 Uiso 1 1 calc R . . 
H17B H 0.0634 0.4656 0.9216 0.205 Uiso 1 1 calc R . . 
C18 C -0.0733(10) 0.3690(10) 0.8217(7) 0.213(4) Uani 1 1 d . . . 
H18A H -0.0903 0.2861 0.7812 0.256 Uiso 1 1 calc R . . 
H18B H -0.0626 0.4238 0.7861 0.256 Uiso 1 1 calc R . . 
C19 C -0.1994(16) 0.3868(17) 0.8507(9) 0.344(11) Uani 1 1 d . . . 
H19A H -0.1851 0.3776 0.9101 0.413 Uiso 1 1 calc R . . 
H19B H -0.2094 0.4713 0.8567 0.413 Uiso 1 1 calc R . . 
C20 C -0.2949(13) 0.3302(16) 0.8113(10) 0.316(9) Uani 1 1 d . . . 
H20A H -0.3669 0.3603 0.8357 0.474 Uiso 1 1 calc R . . 
H20B H -0.2938 0.2473 0.8124 0.474 Uiso 1 1 calc R . . 
H20C H -0.3095 0.3325 0.7507 0.474 Uiso 1 1 calc R . . 
C21 C 0.2981(9) 0.3757(9) 0.9234(7) 0.205(4) Uani 1 1 d . . . 
H21A H 0.3768 0.3823 0.8993 0.246 Uiso 1 1 calc R . . 
H21B H 0.3082 0.4514 0.9712 0.246 Uiso 1 1 calc R . . 
C22 C 0.3047(17) 0.2797(12) 0.9628(6) 0.279(8) Uani 1 1 d . . . 
H22A H 0.2787 0.2037 0.9138 0.335 Uiso 1 1 calc R . . 
H22B H 0.2337 0.2824 0.9944 0.335 Uiso 1 1 calc R . . 
C23 C 0.4331(16) 0.267(2) 1.0272(10) 0.395(14) Uani 1 1 d . . . 
H23A H 0.4187 0.1807 1.0228 0.474 Uiso 1 1 calc R . . 
H23B H 0.5036 0.2777 0.9967 0.474 Uiso 1 1 calc R . . 
C24 C 0.484(2) 0.311(2) 1.0961(10) 0.388(12) Uani 1 1 d . . . 
H24A H 0.5619 0.2743 1.1121 0.582 Uiso 1 1 calc R . . 
H24B H 0.4230 0.3001 1.1325 0.582 Uiso 1 1 calc R . . 
H24C H 0.5123 0.3966 1.1057 0.582 Uiso 1 1 calc R . . 
C25 C 0.4739(4) 0.3692(3) 0.6207(3) 0.0704(10) Uani 1 1 d . . . 
O26 O 0.4989(3) 0.4752(2) 0.6647(2) 0.1095(11) Uani 1 1 d . . . 
O27 O 0.5352(3) 0.3225(2) 0.5596(2) 0.0904(9) Uani 1 1 d . . . 
C28 C 0.6451(5) 0.4038(4) 0.5487(4) 0.1129(17) Uani 1 1 d . . . 
H28A H 0.6829 0.3592 0.5026 0.169 Uiso 1 1 calc R . . 
H28B H 0.7143 0.4349 0.6040 0.169 Uiso 1 1 calc R . . 
H28C H 0.6104 0.4709 0.5322 0.169 Uiso 1 1 calc R . . 
C29 C 0.2729(4) -0.0692(3) 0.4467(3) 0.0789(11) Uani 1 1 d . . . 
H29A H 0.2371 -0.1531 0.4118 0.118 Uiso 1 1 calc R . . 
H29B H 0.3689 -0.0600 0.4712 0.118 Uiso 1 1 calc R . . 
H29C H 0.2563 -0.0171 0.4093 0.118 Uiso 1 1 calc R . . 
C30 C -0.0599(4) -0.4366(3) 0.4088(2) 0.0649(9) Uani 1 1 d . . . 
O31 O 0.0030(3) -0.4717(2) 0.3555(2) 0.0995(10) Uani 1 1 d . . . 
O32 O -0.1715(3) -0.5026(2) 0.41260(17) 0.0813(8) Uani 1 1 d . . . 
C33 C -0.2218(4) -0.6194(3) 0.3437(3) 0.0894(13) Uani 1 1 d . . . 
H33A H -0.3028 -0.6587 0.3530 0.134 Uiso 1 1 calc R . . 
H33B H -0.1539 -0.6707 0.3465 0.134 Uiso 1 1 calc R . . 
H33C H -0.2420 -0.6064 0.2860 0.134 Uiso 1 1 calc R . . 
O34 O -0.1156(3) -0.1393(2) 0.67988(19) 0.1003(11) Uani 1 1 d . . . 
C35 C -0.1755(9) -0.2378(9) 0.7193(7) 0.201(6) Uani 1 1 d . . . 
H35 H -0.1626 -0.3193 0.6868 0.241 Uiso 1 1 calc R . . 
C36 C -0.2941(18) -0.2238(8) 0.6902(6) 0.258(8) Uani 1 1 d . . . 
H36A H -0.3549 -0.2957 0.6884 0.310 Uiso 1 1 calc R . . 
H36B H -0.3039 -0.2235 0.6287 0.310 Uiso 1 1 calc R . . 
C37 C -0.3428(7) -0.1158(8) 0.7367(5) 0.170(3) Uani 1 1 d . . . 
H37A H -0.2881 -0.0447 0.7318 0.204 Uiso 1 1 calc R . . 
H37B H -0.3212 -0.1107 0.7996 0.204 Uiso 1 1 calc R . . 
C38 C -0.5045(17) -0.0985(11) 0.7088(10) 0.338(12) Uani 1 1 d . . . 
H38A H -0.5256 -0.0886 0.6495 0.406 Uiso 1 1 calc R . . 
H38B H -0.5633 -0.1717 0.7070 0.406 Uiso 1 1 calc R . . 
C39 C -0.5301(12) 0.0053(14) 0.7712(9) 0.279(7) Uani 1 1 d . . . 
H39A H -0.6243 0.0116 0.7544 0.418 Uiso 1 1 calc R . . 
H39B H -0.4748 0.0782 0.7711 0.418 Uiso 1 1 calc R . . 
H39C H -0.5084 -0.0040 0.8300 0.418 Uiso 1 1 calc R . . 
C40 C -0.1091(10) -0.2095(8) 0.8147(6) 0.163(3) Uani 1 1 d . . . 
H40A H -0.1191 -0.1268 0.8444 0.195 Uiso 1 1 calc R . . 
H40B H -0.1589 -0.2642 0.8383 0.195 Uiso 1 1 calc R . . 
C41 C 0.0241(14) -0.2171(12) 0.8388(8) 0.225(4) Uani 1 1 d . . . 
H41A H 0.0742 -0.1525 0.8238 0.270 Uiso 1 1 calc R . . 
H41B H 0.0356 -0.2943 0.8004 0.270 Uiso 1 1 calc R . . 
C42 C 0.0912(17) -0.2098(18) 0.9291(12) 0.274(7) Uani 1 1 d . . . 
H42A H 0.0228 -0.2303 0.9589 0.329 Uiso 1 1 calc R . . 
H42B H 0.1493 -0.2712 0.9269 0.329 Uiso 1 1 calc R . . 
C43 C 0.160(3) -0.1091(19) 0.9748(14) 0.47(2) Uani 1 1 d . . . 
H43A H 0.2156 -0.1167 1.0289 0.705 Uiso 1 1 calc R . . 
H43B H 0.1018 -0.0512 0.9894 0.705 Uiso 1 1 calc R . . 
H43C H 0.2179 -0.0810 0.9415 0.705 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
C1 C10 1.388(4) . ? 
C1 C6 1.425(4) . ? 
C1 C2 1.428(4) . ? 
C2 O15 1.347(4) . ? 
C2 C3 1.357(5) . ? 
C3 C4 1.415(5) . ? 
C4 N5 1.300(4) . ? 
C4 C25 1.509(4) . ? 
N5 C6 1.383(4) . ? 
C6 C7 1.403(4) . ? 
C7 C8 1.417(4) . ? 
C7 C29 1.508(5) . ? 
C8 N11 1.372(4) . ? 
C8 C9 1.426(4) . ? 
C9 C10 1.392(4) . ? 
C9 C14 1.428(4) . ? 
N11 C12 1.315(4) . ? 
C12 C13 1.401(4) . ? 
C12 C30 1.509(4) . ? 
C13 C14 1.366(4) . ? 
C14 O34 1.347(4) . ? 
O15 C16 1.439(4) . ? 
C16 C21 1.449(11) . ? 
C16 C17 1.500(8) . ? 
C17 C18 1.352(11) . ? 
C18 C19 1.479(16) . ? 
C19 C20 1.073(14) . ? 
C21 C22 1.413(13) . ? 
C22 C23 1.535(18) . ? 
C23 C24 1.067(14) . ? 
C25 O26 1.199(4) . ? 
C25 O27 1.303(4) . ? 
O27 C28 1.454(4) . ? 
C30 O31 1.189(4) . ? 
C30 O32 1.323(4) . ? 
O32 C33 1.447(4) . ? 
O34 C35 1.571(11) . ? 
C35 C36 1.248(17) . ? 
C35 C40 1.464(12) . ? 
C36 C37 1.463(13) . ? 
C37 C38 1.667(18) . ? 
C38 C39 1.424(18) . ? 
C40 C41 1.354(12) . ? 
C41 C42 1.440(14) . ? 
C42 C43 1.23(2) . ? 
 
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 
C10 C1 C6 120.4(3) . . ? 
C10 C1 C2 121.4(3) . . ? 
C6 C1 C2 118.2(3) . . ? 
O15 C2 C3 127.4(3) . . ? 
O15 C2 C1 113.5(3) . . ? 
C3 C2 C1 119.1(3) . . ? 
C2 C3 C4 118.1(3) . . ? 
N5 C4 C3 126.2(3) . . ? 
N5 C4 C25 117.7(3) . . ? 
C3 C4 C25 116.2(3) . . ? 
C4 N5 C6 116.9(3) . . ? 
N5 C6 C7 118.1(3) . . ? 
N5 C6 C1 121.5(3) . . ? 
C7 C6 C1 120.4(3) . . ? 
C6 C7 C8 118.9(3) . . ? 
C6 C7 C29 121.1(3) . . ? 
C8 C7 C29 120.0(3) . . ? 
N11 C8 C7 118.1(3) . . ? 
N11 C8 C9 122.0(3) . . ? 
C7 C8 C9 119.9(3) . . ? 
C10 C9 C8 120.5(3) . . ? 
C10 C9 C14 121.6(3) . . ? 
C8 C9 C14 117.9(3) . . ? 
C1 C10 C9 120.0(3) . . ? 
C12 N11 C8 116.7(3) . . ? 
N11 C12 C13 126.1(3) . . ? 
N11 C12 C30 114.3(3) . . ? 
C13 C12 C30 119.6(3) . . ? 
C14 C13 C12 118.2(3) . . ? 
O34 C14 C13 126.6(3) . . ? 
O34 C14 C9 114.4(3) . . ? 
C13 C14 C9 119.0(3) . . ? 
C2 O15 C16 121.8(3) . . ? 
O15 C16 C21 110.4(5) . . ? 
O15 C16 C17 105.2(4) . . ? 
C21 C16 C17 117.0(6) . . ? 
C18 C17 C16 124.7(7) . . ? 
C17 C18 C19 123.1(10) . . ? 
C20 C19 C18 120.5(16) . . ? 
C22 C21 C16 120.0(10) . . ? 
C21 C22 C23 123.6(15) . . ? 
C24 C23 C22 135(2) . . ? 
O26 C25 O27 123.8(3) . . ? 
O26 C25 C4 122.9(3) . . ? 
O27 C25 C4 113.3(3) . . ? 
C25 O27 C28 117.0(3) . . ? 
O31 C30 O32 123.4(3) . . ? 
O31 C30 C12 125.4(3) . . ? 
O32 C30 C12 111.2(3) . . ? 
C30 O32 C33 116.8(3) . . ? 
C14 O34 C35 118.5(3) . . ? 
C36 C35 C40 123.8(8) . . ? 
C36 C35 O34 91.7(11) . . ? 
C40 C35 O34 110.6(5) . . ? 
C35 C36 C37 119.4(9) . . ? 
C36 C37 C38 122.2(9) . . ? 
C39 C38 C37 111.4(8) . . ? 
C41 C40 C35 118.6(8) . . ? 
C40 C41 C42 121.9(11) . . ? 
C43 C42 C41 115.1(17) . . ? 
 
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 
C10 C1 C2 O15 1.5(5) . . . . ? 
C6 C1 C2 O15 -179.0(3) . . . . ? 
C10 C1 C2 C3 -178.7(3) . . . . ? 
C6 C1 C2 C3 0.8(5) . . . . ? 
O15 C2 C3 C4 178.7(4) . . . . ? 
C1 C2 C3 C4 -1.1(5) . . . . ? 
C2 C3 C4 N5 0.2(6) . . . . ? 
C2 C3 C4 C25 -179.7(3) . . . . ? 
C3 C4 N5 C6 1.0(5) . . . . ? 
C25 C4 N5 C6 -179.1(3) . . . . ? 
C4 N5 C6 C7 179.8(3) . . . . ? 
C4 N5 C6 C1 -1.3(5) . . . . ? 
C10 C1 C6 N5 180.0(3) . . . . ? 
C2 C1 C6 N5 0.5(5) . . . . ? 
C10 C1 C6 C7 -1.1(5) . . . . ? 
C2 C1 C6 C7 179.4(3) . . . . ? 
N5 C6 C7 C8 -180.0(3) . . . . ? 
C1 C6 C7 C8 1.1(5) . . . . ? 
N5 C6 C7 C29 0.5(5) . . . . ? 
C1 C6 C7 C29 -178.5(3) . . . . ? 
C6 C7 C8 N11 -179.9(3) . . . . ? 
C29 C7 C8 N11 -0.4(5) . . . . ? 
C6 C7 C8 C9 -0.3(5) . . . . ? 
C29 C7 C8 C9 179.3(3) . . . . ? 
N11 C8 C9 C10 179.1(3) . . . . ? 
C7 C8 C9 C10 -0.5(5) . . . . ? 
N11 C8 C9 C14 -0.3(5) . . . . ? 
C7 C8 C9 C14 -179.9(3) . . . . ? 
C6 C1 C10 C9 0.3(5) . . . . ? 
C2 C1 C10 C9 179.8(3) . . . . ? 
C8 C9 C10 C1 0.5(5) . . . . ? 
C14 C9 C10 C1 179.9(3) . . . . ? 
C7 C8 N11 C12 -178.4(3) . . . . ? 
C9 C8 N11 C12 1.9(5) . . . . ? 
C8 N11 C12 C13 -2.3(5) . . . . ? 
C8 N11 C12 C30 178.5(3) . . . . ? 
N11 C12 C13 C14 1.0(5) . . . . ? 
C30 C12 C13 C14 -179.9(3) . . . . ? 
C12 C13 C14 O34 -179.6(4) . . . . ? 
C12 C13 C14 C9 0.8(5) . . . . ? 
C10 C9 C14 O34 -0.1(5) . . . . ? 
C8 C9 C14 O34 179.3(3) . . . . ? 
C10 C9 C14 C13 179.5(3) . . . . ? 
C8 C9 C14 C13 -1.0(5) . . . . ? 
C3 C2 O15 C16 -1.1(7) . . . . ? 
C1 C2 O15 C16 178.7(4) . . . . ? 
C2 O15 C16 C21 -83.4(7) . . . . ? 
C2 O15 C16 C17 149.5(5) . . . . ? 
O15 C16 C17 C18 -49.8(11) . . . . ? 
C21 C16 C17 C18 -172.8(10) . . . . ? 
C16 C17 C18 C19 -177.8(12) . . . . ? 
C17 C18 C19 C20 -145(2) . . . . ? 
O15 C16 C21 C22 -52.0(11) . . . . ? 
C17 C16 C21 C22 68.2(11) . . . . ? 
C16 C21 C22 C23 170.8(10) . . . . ? 
C21 C22 C23 C24 77(4) . . . . ? 
N5 C4 C25 O26 172.0(4) . . . . ? 
C3 C4 C25 O26 -8.0(6) . . . . ? 
N5 C4 C25 O27 -8.4(5) . . . . ? 
C3 C4 C25 O27 171.6(3) . . . . ? 
O26 C25 O27 C28 3.5(6) . . . . ? 
C4 C25 O27 C28 -176.1(4) . . . . ? 
N11 C12 C30 O31 9.7(5) . . . . ? 
C13 C12 C30 O31 -169.5(4) . . . . ? 
N11 C12 C30 O32 -169.6(3) . . . . ? 
C13 C12 C30 O32 11.3(5) . . . . ? 
O31 C30 O32 C33 -4.3(6) . . . . ? 
C12 C30 O32 C33 175.0(3) . . . . ? 
C13 C14 O34 C35 26.6(7) . . . . ? 
C9 C14 O34 C35 -153.8(6) . . . . ? 
C14 O34 C35 C36 -110.0(7) . . . . ? 
C14 O34 C35 C40 122.7(6) . . . . ? 
C40 C35 C36 C37 39.7(16) . . . . ? 
O34 C35 C36 C37 -76.7(9) . . . . ? 
C35 C36 C37 C38 -172.9(11) . . . . ? 
C36 C37 C38 C39 172.2(11) . . . . ? 
C36 C35 C40 C41 -173.7(11) . . . . ? 
O34 C35 C40 C41 -66.8(13) . . . . ? 
C35 C40 C41 C42 -170.0(13) . . . . ? 
C40 C41 C42 C43 -101(2) . . . . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              59.96 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.297 
_refine_diff_density_min   -0.369 
_refine_diff_density_rms    0.050 
