 
data_cd086 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C88 H115 N11 O13' 
_chemical_formula_weight          1534.91 
 
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            triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    11.8350(10) 
_cell_length_b                    14.8280(10) 
_cell_length_c                    24.2940(10) 
_cell_angle_alpha                 82.560(10) 
_cell_angle_beta                  86.990(10) 
_cell_angle_gamma                 78.870(10) 
_cell_volume                      4146.3(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     180(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.229 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1648 
_exptl_absorpt_coefficient_mu     0.083 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.9755 
_exptl_absorpt_correction_T_max   0.9917 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       180(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\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             30355 
_diffrn_reflns_av_R_equivalents   0.0403 
_diffrn_reflns_av_sigmaI/netI     0.0685 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -30 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          3.07 
_diffrn_reflns_theta_max          26.37 
_reflns_number_total              16672 
_reflns_number_gt                 9593 
_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)+(0.1514P)²+2.1544P] 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        0.0016(10) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          16672 
_refine_ls_number_parameters      1012 
_refine_ls_number_restraints      8 
_refine_ls_R_factor_all           0.1428 
_refine_ls_R_factor_gt            0.0858 
_refine_ls_wR_factor_ref          0.2825 
_refine_ls_wR_factor_gt           0.2392 
_refine_ls_goodness_of_fit_ref    1.039 
_refine_ls_restrained_S_all       1.046 
_refine_ls_shift/su_max           2.969 
_refine_ls_shift/su_mean          0.048 
 
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 
N1 N -0.1594(2) 0.04355(17) 0.11089(11) 0.0363(6) Uani 1 1 d . . . 
C2 C -0.1478(2) -0.0356(2) 0.14777(13) 0.0349(7) Uani 1 1 d . . . 
C3 C -0.2171(2) -0.0418(2) 0.19816(13) 0.0360(7) Uani 1 1 d . . . 
C4 C -0.3006(2) 0.0382(2) 0.20833(14) 0.0395(7) Uani 1 1 d . . . 
C5 C -0.3104(3) 0.1155(2) 0.17068(14) 0.0421(8) Uani 1 1 d . . . 
H5 H -0.3656 0.1694 0.1764 0.051 Uiso 1 1 calc R . . 
C6 C -0.2370(2) 0.1141(2) 0.12289(13) 0.0363(7) Uani 1 1 d . . . 
C7 C -0.0628(2) -0.1122(2) 0.13560(13) 0.0361(7) Uani 1 1 d . . . 
C8 C -0.0464(3) -0.1923(2) 0.17461(14) 0.0379(7) Uani 1 1 d . . . 
C9 C -0.1195(2) -0.1981(2) 0.22317(13) 0.0380(7) Uani 1 1 d . . . 
C10 C -0.2031(3) -0.1230(2) 0.23427(14) 0.0403(7) Uani 1 1 d . . . 
H10 H -0.2510 -0.1273 0.2668 0.048 Uiso 1 1 calc R . . 
N11 N 0.0441(2) -0.26347(17) 0.16521(12) 0.0403(6) Uani 1 1 d . . . 
C12 C 0.0581(3) -0.3377(2) 0.20141(14) 0.0419(8) Uani 1 1 d . . . 
C13 C -0.0140(3) -0.3533(2) 0.24830(16) 0.0486(8) Uani 1 1 d . . . 
H13 H -0.0022 -0.4114 0.2710 0.058 Uiso 1 1 calc R . . 
C14 C -0.1012(3) -0.2834(2) 0.26055(15) 0.0446(8) Uani 1 1 d . . . 
C15 C 0.1626(3) -0.4114(2) 0.19346(16) 0.0488(8) Uani 1 1 d . . . 
N16 N 0.2393(2) -0.38263(18) 0.15518(12) 0.0477(7) Uani 1 1 d . . . 
H16 H 0.2189 -0.3261 0.1382 0.057 Uiso 1 1 calc R . . 
C17 C 0.3476(3) -0.4314(2) 0.13895(15) 0.0448(8) Uani 1 1 d . . . 
C18 C 0.3984(3) -0.5162(2) 0.16678(16) 0.0507(9) Uani 1 1 d . . . 
H18 H 0.3641 -0.5435 0.1994 0.061 Uiso 1 1 calc R . . 
C19 C 0.5016(3) -0.5584(2) 0.14437(18) 0.0563(10) Uani 1 1 d . . . 
H19 H 0.5390 -0.6171 0.1614 0.068 Uiso 1 1 calc R . . 
C20 C 0.5510(3) -0.5171(3) 0.09803(17) 0.0551(10) Uani 1 1 d . . . 
H20 H 0.6210 -0.5471 0.0821 0.066 Uiso 1 1 calc R . . 
C21 C 0.4963(3) -0.4304(2) 0.07502(15) 0.0471(8) Uani 1 1 d . . . 
N22 N 0.3943(2) -0.38737(19) 0.09456(12) 0.0461(7) Uani 1 1 d . . . 
N23 N 0.5385(2) -0.3797(2) 0.02854(12) 0.0503(7) Uani 1 1 d . . . 
H23 H 0.4991 -0.3239 0.0183 0.060 Uiso 1 1 calc R . . 
C24 C 0.6351(3) -0.4087(3) -0.00249(16) 0.0506(9) Uani 1 1 d . . . 
C25 C 0.6567(3) -0.3442(2) -0.05290(15) 0.0477(9) Uani 1 1 d . . . 
N26 N 0.5972(2) -0.2572(2) -0.05955(12) 0.0444(7) Uani 1 1 d . . . 
C27 C 0.6178(3) -0.2039(2) -0.10626(15) 0.0449(8) Uani 1 1 d . . . 
C28 C 0.6949(3) -0.2354(3) -0.14827(16) 0.0534(9) Uani 1 1 d . . . 
H28 H 0.7058 -0.1957 -0.1813 0.064 Uiso 1 1 calc R . . 
C29 C 0.7544(3) -0.3250(3) -0.14081(18) 0.0613(11) Uani 1 1 d . . . 
H29 H 0.8069 -0.3486 -0.1688 0.074 Uiso 1 1 calc R . . 
C30 C 0.7370(3) -0.3801(3) -0.09236(18) 0.0572(10) Uani 1 1 d . . . 
H30 H 0.7790 -0.4417 -0.0858 0.069 Uiso 1 1 calc R . . 
C31 C 0.5581(3) -0.1043(3) -0.11437(15) 0.0459(8) Uani 1 1 d . . . 
N32 N 0.4858(2) -0.07630(19) -0.07222(11) 0.0412(6) Uani 1 1 d . . . 
H32 H 0.4807 -0.1180 -0.0434 0.049 Uiso 1 1 calc R . . 
C33 C 0.4183(3) 0.0119(2) -0.06952(13) 0.0403(7) Uani 1 1 d . . . 
C34 C 0.4202(3) 0.0859(2) -0.11056(15) 0.0496(8) Uani 1 1 d . . . 
H34 H 0.4692 0.0800 -0.1426 0.059 Uiso 1 1 calc R . . 
C35 C 0.3473(3) 0.1691(3) -0.10288(16) 0.0547(9) Uani 1 1 d . . . 
H35 H 0.3464 0.2213 -0.1302 0.066 Uiso 1 1 calc R . . 
C36 C 0.2767(3) 0.1770(2) -0.05633(14) 0.0481(8) Uani 1 1 d . . . 
H36 H 0.2260 0.2334 -0.0509 0.058 Uiso 1 1 calc R . . 
C37 C 0.2828(3) 0.0990(2) -0.01770(13) 0.0392(7) Uani 1 1 d . . . 
N38 N 0.3512(2) 0.01765(18) -0.02340(11) 0.0388(6) Uani 1 1 d . . . 
N39 N 0.2176(2) 0.09862(18) 0.03207(11) 0.0420(6) Uani 1 1 d . . . 
H39 H 0.2272 0.0454 0.0537 0.050 Uiso 1 1 calc R . . 
C40 C 0.1416(3) 0.1690(2) 0.05169(14) 0.0401(7) Uani 1 1 d . . . 
C41 C 0.0964(3) 0.1433(2) 0.10965(13) 0.0380(7) Uani 1 1 d . . . 
N42 N 0.1360(2) 0.05918(17) 0.13305(11) 0.0385(6) Uani 1 1 d . . . 
C43 C 0.0958(3) 0.0341(2) 0.18541(13) 0.0378(7) Uani 1 1 d . . . 
C44 C 0.0117(3) 0.0963(2) 0.21430(13) 0.0377(7) Uani 1 1 d . . . 
C45 C -0.0217(3) 0.1889(2) 0.18716(14) 0.0383(7) Uani 1 1 d . . . 
C46 C 0.0194(3) 0.2120(2) 0.13492(14) 0.0396(7) Uani 1 1 d . . . 
H46 H -0.0031 0.2726 0.1160 0.047 Uiso 1 1 calc R . . 
C47 C 0.1384(3) -0.0562(2) 0.21046(14) 0.0418(8) Uani 1 1 d . . . 
C48 C 0.0915(3) -0.0861(2) 0.26238(14) 0.0433(8) Uani 1 1 d . . . 
C49 C 0.0053(3) -0.0242(2) 0.28994(14) 0.0424(8) Uani 1 1 d . . . 
C50 C -0.0315(3) 0.0658(2) 0.26601(14) 0.0413(7) Uani 1 1 d . . . 
H50 H -0.0868 0.1069 0.2851 0.050 Uiso 1 1 calc R . . 
N51 N 0.1312(3) -0.17578(19) 0.28513(13) 0.0508(7) Uani 1 1 d . . . 
C52 C 0.0853(3) -0.2036(2) 0.33273(16) 0.0535(9) Uani 1 1 d . . . 
C53 C 0.0006(3) -0.1497(3) 0.36360(15) 0.0546(9) Uani 1 1 d . . . 
H53 H -0.0284 -0.1752 0.3981 0.066 Uiso 1 1 calc R . . 
C54 C -0.0393(3) -0.0593(3) 0.34264(14) 0.0477(8) Uani 1 1 d . . . 
O55 O -0.36242(18) 0.02722(15) 0.25620(10) 0.0475(6) Uani 1 1 d . . . 
C56 C -0.4531(3) 0.1021(2) 0.27054(15) 0.0451(8) Uani 1 1 d . . . 
H56 H -0.4984 0.1300 0.2369 0.054 Uiso 1 1 calc R . . 
C57 C -0.3998(3) 0.1757(3) 0.29238(17) 0.0613(10) Uani 1 1 d . . . 
H57A H -0.3701 0.1516 0.3298 0.074 Uiso 1 1 calc R . . 
H57B H -0.3336 0.1878 0.2678 0.074 Uiso 1 1 calc R . . 
C58 C -0.4832(5) 0.2654(3) 0.2957(3) 0.0961(18) Uani 1 1 d . . . 
H58A H -0.5464 0.2541 0.3225 0.115 Uiso 1 1 calc R . . 
H58B H -0.5174 0.2869 0.2589 0.115 Uiso 1 1 calc R . . 
C59 C -0.4282(8) 0.3421(6) 0.3135(5) 0.191(5) Uani 1 1 d . . . 
H59A H -0.3456 0.3258 0.3027 0.229 Uiso 1 1 calc R . . 
H59B H -0.4597 0.3984 0.2884 0.229 Uiso 1 1 calc R . . 
C60 C -0.4289(18) 0.3654(11) 0.3540(4) 0.388(4) Uani 1 1 d . . . 
H60A H -0.3734 0.4067 0.3538 0.582 Uiso 1 1 calc R . . 
H60B H -0.4077 0.3117 0.3821 0.582 Uiso 1 1 calc R . . 
H60C H -0.5062 0.3987 0.3629 0.582 Uiso 1 1 calc R . . 
C61 C -0.5294(3) 0.0558(3) 0.31335(15) 0.0526(9) Uani 1 1 d . . . 
H61A H -0.4813 0.0233 0.3447 0.063 Uiso 1 1 calc R . . 
H61B H -0.5880 0.1046 0.3281 0.063 Uiso 1 1 calc R . . 
C62 C -0.5906(4) -0.0126(3) 0.29190(16) 0.0615(10) Uani 1 1 d . . . 
H62A H -0.6513 0.0218 0.2665 0.074 Uiso 1 1 calc R . . 
H62B H -0.5347 -0.0537 0.2701 0.074 Uiso 1 1 calc R . . 
C63 C -0.6448(4) -0.0713(4) 0.33709(19) 0.0839(15) Uani 1 1 d . . . 
H63A H -0.6774 -0.1175 0.3201 0.101 Uiso 1 1 calc R . . 
H63B H -0.5840 -0.1056 0.3625 0.101 Uiso 1 1 calc R . . 
C64 C -0.7385(6) -0.0171(5) 0.3705(2) 0.131(3) Uani 1 1 d . . . 
H64A H -0.7692 -0.0595 0.3992 0.196 Uiso 1 1 calc R . . 
H64B H -0.8004 0.0154 0.3459 0.196 Uiso 1 1 calc R . . 
H64C H -0.7068 0.0281 0.3881 0.196 Uiso 1 1 calc R . . 
C65 C -0.2508(3) 0.2018(2) 0.08345(14) 0.0411(8) Uani 1 1 d . . . 
O66 O -0.17061(19) 0.20175(15) 0.04355(10) 0.0464(6) Uani 1 1 d . . . 
O68 O -0.3272(2) 0.26716(17) 0.08946(13) 0.0720(8) Uani 1 1 d . . . 
C67 C -0.1789(3) 0.2863(2) 0.00559(16) 0.0532(9) Uani 1 1 d . . . 
H67A H -0.1163 0.2790 -0.0225 0.080 Uiso 1 1 calc R . . 
H67B H -0.1729 0.3376 0.0262 0.080 Uiso 1 1 calc R . . 
H67C H -0.2532 0.2994 -0.0127 0.080 Uiso 1 1 calc R . . 
C69 C 0.0058(3) -0.1068(2) 0.08203(14) 0.0422(8) Uani 1 1 d . . . 
H69A H 0.0801 -0.1494 0.0865 0.063 Uiso 1 1 calc R . . 
H69B H 0.0189 -0.0435 0.0718 0.063 Uiso 1 1 calc R . . 
H69C H -0.0366 -0.1242 0.0527 0.063 Uiso 1 1 calc R . . 
O70 O -0.1725(2) -0.28399(16) 0.30567(11) 0.0556(6) Uani 1 1 d . . . 
C71 C -0.1934(4) -0.3714(3) 0.33518(18) 0.0624(11) Uani 1 1 d D . . 
H71 H -0.1215 -0.4187 0.3318 0.075 Uiso 1 1 calc R . . 
C72 C -0.2129(9) -0.3591(4) 0.3947(2) 0.151(3) Uani 1 1 d D . . 
H72A H -0.2862 -0.3152 0.3994 0.182 Uiso 1 1 calc R . . 
H72B H -0.1500 -0.3319 0.4071 0.182 Uiso 1 1 calc R . . 
C73 C -0.2179(13) -0.4501(6) 0.4308(3) 0.238(7) Uani 1 1 d D . . 
H73A H -0.2794 -0.4782 0.4177 0.285 Uiso 1 1 calc R . . 
H73B H -0.1437 -0.4934 0.4270 0.285 Uiso 1 1 calc R . . 
C74 C -0.240(3) -0.4373(10) 0.4883(4) 0.73(3) Uani 1 1 d D . . 
H74A H -0.2624 -0.4934 0.5092 0.875 Uiso 1 1 calc R . . 
H74B H -0.3039 -0.3842 0.4918 0.875 Uiso 1 1 calc R . . 
C75 C -0.128(3) -0.4188(16) 0.5120(8) 0.68(2) Uani 1 1 d D . . 
H75A H -0.1414 -0.4096 0.5513 1.023 Uiso 1 1 calc R . . 
H75B H -0.1067 -0.3631 0.4912 1.023 Uiso 1 1 calc R . . 
H75C H -0.0655 -0.4719 0.5087 1.023 Uiso 1 1 calc R . . 
C76 C -0.2826(9) -0.3996(6) 0.3075(4) 0.198(5) Uani 1 1 d D . . 
H76A H -0.2453 -0.4251 0.2739 0.237 Uiso 1 1 calc R . . 
H76B H -0.3042 -0.4526 0.3321 0.237 Uiso 1 1 calc R . . 
C77 C -0.3826(7) -0.3450(6) 0.2907(5) 0.179(4) Uani 1 1 d D . . 
H77A H -0.3696 -0.2805 0.2852 0.215 Uiso 1 1 calc R . . 
H77B H -0.4392 -0.3491 0.3220 0.215 Uiso 1 1 calc R . . 
C78 C -0.4374(12) -0.3598(7) 0.2413(5) 0.219(5) Uani 1 1 d D . . 
H78A H -0.3798 -0.3617 0.2102 0.263 Uiso 1 1 calc R . . 
H78B H -0.4604 -0.4211 0.2480 0.263 Uiso 1 1 calc R . . 
C79 C -0.5288(8) -0.2971(6) 0.2258(5) 0.190(4) Uani 1 1 d D . . 
H79A H -0.5594 -0.3129 0.1924 0.285 Uiso 1 1 calc R . . 
H79B H -0.5070 -0.2361 0.2179 0.285 Uiso 1 1 calc R . . 
H79C H -0.5878 -0.2957 0.2557 0.285 Uiso 1 1 calc R . . 
O80 O 0.1744(2) -0.48759(17) 0.22045(13) 0.0671(8) Uani 1 1 d . . . 
O81 O 0.7010(2) -0.48268(19) 0.00795(13) 0.0746(8) Uani 1 1 d . . . 
O82 O 0.5761(2) -0.05478(19) -0.15695(11) 0.0586(7) Uani 1 1 d . . . 
O83 O 0.1124(2) 0.24609(16) 0.02723(10) 0.0508(6) Uani 1 1 d . . . 
O84 O -0.09220(19) 0.24798(15) 0.21830(10) 0.0459(6) Uani 1 1 d . . . 
C85 C -0.0826(3) 0.3456(2) 0.20819(14) 0.0432(8) Uani 1 1 d . . . 
H85 H -0.0084 0.3502 0.1873 0.052 Uiso 1 1 calc R . . 
C86 C -0.1805(3) 0.4017(2) 0.17339(17) 0.0539(9) Uani 1 1 d . . . 
H86A H -0.2507 0.4129 0.1974 0.065 Uiso 1 1 calc R . . 
H86B H -0.1960 0.3650 0.1444 0.065 Uiso 1 1 calc R . . 
C87 C -0.1566(3) 0.4947(3) 0.14551(17) 0.0589(10) Uani 1 1 d . . . 
H87A H -0.1350 0.5296 0.1742 0.071 Uiso 1 1 calc R . . 
H87B H -0.2282 0.5310 0.1285 0.071 Uiso 1 1 calc R . . 
C88 C -0.0608(4) 0.4853(3) 0.1007(2) 0.0797(13) Uani 1 1 d . . . 
H88A H 0.0126 0.4553 0.1186 0.096 Uiso 1 1 calc R . . 
H88B H -0.0781 0.4441 0.0746 0.096 Uiso 1 1 calc R . . 
C89 C 0.1785(7) 0.2911(8) 0.3675(5) 0.217(5) Uani 1 1 d . . . 
H89A H 0.1947 0.3076 0.4036 0.325 Uiso 1 1 calc R . . 
H89B H 0.2408 0.3024 0.3408 0.325 Uiso 1 1 calc R . . 
H89C H 0.1731 0.2255 0.3711 0.325 Uiso 1 1 calc R . . 
C90 C -0.0758(4) 0.3762(3) 0.26424(16) 0.0669(11) Uani 1 1 d . . . 
H90A H -0.1427 0.3626 0.2879 0.080 Uiso 1 1 calc R . . 
H90B H -0.0787 0.4439 0.2601 0.080 Uiso 1 1 calc R . . 
C91 C 0.0463(7) 0.3215(4) 0.2947(2) 0.119(2) Uani 1 1 d . . . 
H91A H 0.0462 0.2542 0.3006 0.142 Uiso 1 1 calc R . . 
H91B H 0.1123 0.3315 0.2694 0.142 Uiso 1 1 calc R . . 
C92 C 0.0620(7) 0.3515(6) 0.3463(3) 0.151(3) Uani 1 1 d . . . 
H92A H -0.0022 0.3414 0.3728 0.181 Uiso 1 1 calc R . . 
H92B H 0.0662 0.4181 0.3415 0.181 Uiso 1 1 calc R . . 
C93 C -0.0451(5) 0.5747(3) 0.0687(2) 0.0908(15) Uani 1 1 d . . . 
H93A H 0.0167 0.5632 0.0406 0.136 Uiso 1 1 calc R . . 
H93B H -0.0248 0.6152 0.0939 0.136 Uiso 1 1 calc R . . 
H93C H -0.1170 0.6047 0.0504 0.136 Uiso 1 1 calc R . . 
C94 C 0.2337(3) -0.1179(2) 0.18290(16) 0.0510(9) Uani 1 1 d . . . 
H94A H 0.3074 -0.1004 0.1889 0.076 Uiso 1 1 calc R . . 
H94B H 0.2206 -0.1114 0.1430 0.076 Uiso 1 1 calc R . . 
H94C H 0.2356 -0.1824 0.1988 0.076 Uiso 1 1 calc R . . 
C95 C 0.1269(5) -0.3034(3) 0.3570(2) 0.0743(12) Uani 1 1 d . . . 
O96 O 0.2068(3) -0.3490(2) 0.32608(14) 0.0877(10) Uani 1 1 d . . . 
C97 C 0.2493(6) -0.4444(3) 0.3466(3) 0.117(2) Uani 1 1 d . . . 
H97A H 0.3086 -0.4716 0.3207 0.175 Uiso 1 1 calc R . . 
H97B H 0.1858 -0.4787 0.3500 0.175 Uiso 1 1 calc R . . 
H97C H 0.2826 -0.4480 0.3831 0.175 Uiso 1 1 calc R . . 
O98 O 0.0881(4) -0.3367(3) 0.39903(17) 0.1266(16) Uani 1 1 d . . . 
O99 O -0.1163(2) 0.00312(18) 0.36708(10) 0.0569(7) Uani 1 1 d . . . 
C100 C -0.1574(3) -0.0187(3) 0.42389(15) 0.0574(10) Uani 1 1 d . . . 
H100 H -0.0951 -0.0623 0.4452 0.069 Uiso 1 1 calc R . . 
C101 C -0.2610(3) -0.0641(3) 0.42302(16) 0.0628(10) Uani 1 1 d . . . 
H10A H -0.2400 -0.1179 0.4019 0.075 Uiso 1 1 calc R . . 
H10B H -0.3232 -0.0195 0.4031 0.075 Uiso 1 1 calc R . . 
C102 C -0.3067(4) -0.0964(3) 0.48026(17) 0.0725(12) Uani 1 1 d . . . 
H10C H -0.2457 -0.1434 0.4995 0.087 Uiso 1 1 calc R . . 
H10D H -0.3239 -0.0432 0.5021 0.087 Uiso 1 1 calc R . . 
C103 C -0.4132(4) -0.1372(4) 0.4793(2) 0.0804(13) Uani 1 1 d . . . 
H10E H -0.3956 -0.1912 0.4581 0.097 Uiso 1 1 calc R . . 
H10F H -0.4738 -0.0907 0.4595 0.097 Uiso 1 1 calc R . . 
C104 C -0.4589(5) -0.1675(4) 0.5364(2) 0.0994(17) Uani 1 1 d . . . 
H10G H -0.5288 -0.1925 0.5331 0.149 Uiso 1 1 calc R . . 
H10H H -0.4770 -0.1143 0.5576 0.149 Uiso 1 1 calc R . . 
H10I H -0.4005 -0.2155 0.5557 0.149 Uiso 1 1 calc R . . 
C105 C -0.1815(4) 0.0728(3) 0.44772(17) 0.0671(11) Uani 1 1 d . . . 
H10J H -0.2439 0.1151 0.4266 0.080 Uiso 1 1 calc R . . 
H10K H -0.2097 0.0621 0.4867 0.080 Uiso 1 1 calc R . . 
C106 C -0.0786(4) 0.1198(3) 0.4466(2) 0.0784(13) Uani 1 1 d . . . 
H10L H -0.0117 0.0736 0.4612 0.094 Uiso 1 1 calc R . . 
H10M H -0.0597 0.1413 0.4075 0.094 Uiso 1 1 calc R . . 
C107 C -0.0958(6) 0.2014(4) 0.4796(3) 0.1028(18) Uani 1 1 d . . . 
H10N H -0.1142 0.1797 0.5187 0.123 Uiso 1 1 calc R . . 
H10O H -0.0223 0.2240 0.4789 0.123 Uiso 1 1 calc R . . 
C108 C -0.1788(10) 0.2723(7) 0.4615(5) 0.202(5) Uani 1 1 d . . . 
H10P H -0.1841 0.3218 0.4852 0.303 Uiso 1 1 calc R . . 
H10Q H -0.2527 0.2513 0.4630 0.303 Uiso 1 1 calc R . . 
H10R H -0.1605 0.2958 0.4232 0.303 Uiso 1 1 calc R . . 
O150 O 0.3837(4) -0.1718(3) 0.0341(2) 0.1342(15) Uani 1 1 d . . . 
C152 C -0.5325(13) -0.4641(9) 0.4769(5) 0.241(6) Uani 1 1 d . . . 
C153 C -0.540(2) -0.3680(10) 0.4818(7) 0.379(14) Uani 1 1 d . . . 
C154 C -0.6124(10) -0.3047(9) 0.4353(5) 0.219(5) 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 
N1 C6 1.306(4) . ? 
N1 C2 1.371(4) . ? 
C2 C7 1.415(4) . ? 
C2 C3 1.440(4) . ? 
C3 C10 1.382(4) . ? 
C3 C4 1.430(4) . ? 
C4 O55 1.349(4) . ? 
C4 C5 1.361(5) . ? 
C5 C6 1.413(4) . ? 
C6 C65 1.499(4) . ? 
C7 C8 1.409(4) . ? 
C7 C69 1.499(4) . ? 
C8 N11 1.384(4) . ? 
C8 C9 1.429(4) . ? 
C9 C10 1.385(4) . ? 
C9 C14 1.445(4) . ? 
N11 C12 1.306(4) . ? 
C12 C13 1.409(5) . ? 
C12 C15 1.506(5) . ? 
C13 C14 1.365(5) . ? 
C14 O70 1.348(4) . ? 
C15 O80 1.218(4) . ? 
C15 N16 1.352(4) . ? 
N16 C17 1.408(4) . ? 
C17 N22 1.338(4) . ? 
C17 C18 1.389(5) . ? 
C18 C19 1.379(5) . ? 
C19 C20 1.369(5) . ? 
C20 C21 1.384(5) . ? 
C21 N22 1.345(4) . ? 
C21 N23 1.399(5) . ? 
N23 C24 1.365(4) . ? 
C24 O81 1.223(4) . ? 
C24 C25 1.496(5) . ? 
C25 N26 1.339(4) . ? 
C25 C30 1.395(5) . ? 
N26 C27 1.336(4) . ? 
C27 C28 1.397(5) . ? 
C27 C31 1.502(5) . ? 
C28 C29 1.373(5) . ? 
C29 C30 1.373(6) . ? 
C31 O82 1.223(4) . ? 
C31 N32 1.354(4) . ? 
N32 C33 1.403(4) . ? 
C33 N38 1.341(4) . ? 
C33 C34 1.386(5) . ? 
C34 C35 1.390(5) . ? 
C35 C36 1.375(5) . ? 
C36 C37 1.385(5) . ? 
C37 N38 1.336(4) . ? 
C37 N39 1.400(4) . ? 
N39 C40 1.359(4) . ? 
C40 O83 1.213(4) . ? 
C40 C41 1.508(5) . ? 
C41 N42 1.311(4) . ? 
C41 C46 1.410(4) . ? 
N42 C43 1.366(4) . ? 
C43 C47 1.406(4) . ? 
C43 C44 1.440(4) . ? 
C44 C50 1.385(4) . ? 
C44 C45 1.436(4) . ? 
C45 C46 1.361(4) . ? 
C45 O84 1.363(4) . ? 
C47 C48 1.405(5) . ? 
C47 C94 1.497(5) . ? 
C48 N51 1.375(4) . ? 
C48 C49 1.434(5) . ? 
C49 C50 1.382(5) . ? 
C49 C54 1.433(5) . ? 
N51 C52 1.304(5) . ? 
C52 C53 1.405(6) . ? 
C52 C95 1.517(6) . ? 
C53 C54 1.372(5) . ? 
C54 O99 1.342(4) . ? 
O55 C56 1.451(4) . ? 
C56 C57 1.524(5) . ? 
C56 C61 1.524(5) . ? 
C57 C58 1.504(6) . ? 
C58 C59 1.532(8) . ? 
C59 C60 1.084(10) . ? 
C61 C62 1.511(5) . ? 
C62 C63 1.507(6) . ? 
C63 C64 1.505(8) . ? 
C65 O68 1.209(4) . ? 
C65 O66 1.320(4) . ? 
O66 C67 1.447(4) . ? 
O70 C71 1.456(4) . ? 
C71 C76 1.435(8) . ? 
C71 C72 1.481(7) . ? 
C72 C73 1.520(8) . ? 
C73 C74 1.438(11) . ? 
C74 C75 1.559(19) . ? 
C76 C77 1.348(10) . ? 
C77 C78 1.454(11) . ? 
C78 C79 1.318(10) . ? 
O84 C85 1.462(4) . ? 
C85 C90 1.501(5) . ? 
C85 C86 1.516(5) . ? 
C86 C87 1.525(5) . ? 
C87 C88 1.529(6) . ? 
C88 C93 1.487(6) . ? 
C89 C92 1.564(10) . ? 
C90 C91 1.673(8) . ? 
C91 C92 1.416(9) . ? 
C95 O98 1.186(6) . ? 
C95 O96 1.313(6) . ? 
O96 C97 1.440(5) . ? 
O99 C100 1.456(4) . ? 
C100 C101 1.510(5) . ? 
C100 C105 1.513(6) . ? 
C101 C102 1.518(5) . ? 
C102 C103 1.502(6) . ? 
C103 C104 1.508(6) . ? 
C105 C106 1.513(6) . ? 
C106 C107 1.512(7) . ? 
C107 C108 1.339(10) . ? 
C152 C153 1.430(17) . ? 
C152 C152 1.57(2) 2_446 ? 
C153 C154 1.550(17) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C6 N1 C2 117.4(3) . . ? 
N1 C2 C7 117.9(3) . . ? 
N1 C2 C3 122.1(3) . . ? 
C7 C2 C3 120.0(3) . . ? 
C10 C3 C4 122.2(3) . . ? 
C10 C3 C2 120.5(3) . . ? 
C4 C3 C2 117.3(3) . . ? 
O55 C4 C5 126.9(3) . . ? 
O55 C4 C3 114.0(3) . . ? 
C5 C4 C3 119.1(3) . . ? 
C4 C5 C6 118.8(3) . . ? 
N1 C6 C5 125.3(3) . . ? 
N1 C6 C65 118.4(3) . . ? 
C5 C6 C65 116.3(3) . . ? 
C8 C7 C2 118.2(3) . . ? 
C8 C7 C69 121.9(3) . . ? 
C2 C7 C69 119.9(3) . . ? 
N11 C8 C7 118.1(3) . . ? 
N11 C8 C9 121.3(3) . . ? 
C7 C8 C9 120.6(3) . . ? 
C10 C9 C8 120.4(3) . . ? 
C10 C9 C14 121.6(3) . . ? 
C8 C9 C14 118.0(3) . . ? 
C3 C10 C9 120.1(3) . . ? 
C12 N11 C8 117.6(3) . . ? 
N11 C12 C13 125.6(3) . . ? 
N11 C12 C15 117.2(3) . . ? 
C13 C12 C15 117.2(3) . . ? 
C14 C13 C12 118.7(3) . . ? 
O70 C14 C13 126.5(3) . . ? 
O70 C14 C9 114.9(3) . . ? 
C13 C14 C9 118.5(3) . . ? 
O80 C15 N16 125.4(3) . . ? 
O80 C15 C12 121.5(3) . . ? 
N16 C15 C12 113.1(3) . . ? 
C15 N16 C17 128.4(3) . . ? 
N22 C17 C18 124.7(3) . . ? 
N22 C17 N16 112.8(3) . . ? 
C18 C17 N16 122.5(3) . . ? 
C19 C18 C17 116.2(4) . . ? 
C20 C19 C18 121.1(3) . . ? 
C19 C20 C21 118.2(3) . . ? 
N22 C21 C20 122.8(3) . . ? 
N22 C21 N23 113.1(3) . . ? 
C20 C21 N23 124.1(3) . . ? 
C17 N22 C21 116.9(3) . . ? 
C24 N23 C21 126.2(3) . . ? 
O81 C24 N23 124.4(4) . . ? 
O81 C24 C25 119.9(3) . . ? 
N23 C24 C25 115.7(3) . . ? 
N26 C25 C30 122.9(4) . . ? 
N26 C25 C24 120.1(3) . . ? 
C30 C25 C24 117.0(3) . . ? 
C27 N26 C25 117.2(3) . . ? 
N26 C27 C28 123.3(3) . . ? 
N26 C27 C31 119.3(3) . . ? 
C28 C27 C31 117.4(3) . . ? 
C29 C28 C27 118.5(4) . . ? 
C30 C29 C28 119.0(3) . . ? 
C29 C30 C25 119.0(4) . . ? 
O82 C31 N32 124.6(3) . . ? 
O82 C31 C27 120.0(3) . . ? 
N32 C31 C27 115.4(3) . . ? 
C31 N32 C33 127.1(3) . . ? 
N38 C33 C34 123.2(3) . . ? 
N38 C33 N32 113.4(3) . . ? 
C34 C33 N32 123.4(3) . . ? 
C33 C34 C35 117.3(3) . . ? 
C36 C35 C34 120.9(3) . . ? 
C35 C36 C37 116.9(3) . . ? 
N38 C37 C36 124.2(3) . . ? 
N38 C37 N39 113.3(3) . . ? 
C36 C37 N39 122.5(3) . . ? 
C37 N38 C33 117.4(3) . . ? 
C40 N39 C37 129.0(3) . . ? 
O83 C40 N39 125.7(3) . . ? 
O83 C40 C41 121.3(3) . . ? 
N39 C40 C41 113.0(3) . . ? 
N42 C41 C46 125.5(3) . . ? 
N42 C41 C40 116.5(3) . . ? 
C46 C41 C40 118.0(3) . . ? 
C41 N42 C43 117.6(3) . . ? 
N42 C43 C47 117.5(3) . . ? 
N42 C43 C44 122.1(3) . . ? 
C47 C43 C44 120.4(3) . . ? 
C50 C44 C45 123.4(3) . . ? 
C50 C44 C43 119.9(3) . . ? 
C45 C44 C43 116.7(3) . . ? 
C46 C45 O84 125.4(3) . . ? 
C46 C45 C44 119.8(3) . . ? 
O84 C45 C44 114.7(3) . . ? 
C45 C46 C41 118.1(3) . . ? 
C48 C47 C43 118.6(3) . . ? 
C48 C47 C94 120.9(3) . . ? 
C43 C47 C94 120.5(3) . . ? 
N51 C48 C47 117.6(3) . . ? 
N51 C48 C49 122.1(3) . . ? 
C47 C48 C49 120.3(3) . . ? 
C50 C49 C54 122.2(3) . . ? 
C50 C49 C48 120.4(3) . . ? 
C54 C49 C48 117.4(3) . . ? 
C49 C50 C44 120.3(3) . . ? 
C52 N51 C48 117.2(3) . . ? 
N51 C52 C53 126.0(3) . . ? 
N51 C52 C95 117.1(4) . . ? 
C53 C52 C95 117.0(4) . . ? 
C54 C53 C52 118.4(3) . . ? 
O99 C54 C53 126.7(3) . . ? 
O99 C54 C49 114.3(3) . . ? 
C53 C54 C49 119.0(3) . . ? 
C4 O55 C56 119.6(3) . . ? 
O55 C56 C57 109.4(3) . . ? 
O55 C56 C61 104.7(3) . . ? 
C57 C56 C61 113.6(3) . . ? 
C58 C57 C56 113.3(3) . . ? 
C57 C58 C59 113.6(5) . . ? 
C60 C59 C58 129.3(9) . . ? 
C62 C61 C56 115.0(3) . . ? 
C63 C62 C61 113.7(3) . . ? 
C64 C63 C62 113.9(5) . . ? 
O68 C65 O66 123.9(3) . . ? 
O68 C65 C6 121.9(3) . . ? 
O66 C65 C6 114.1(3) . . ? 
C65 O66 C67 115.8(2) . . ? 
C14 O70 C71 120.2(3) . . ? 
C76 C71 O70 108.1(4) . . ? 
C76 C71 C72 117.7(6) . . ? 
O70 C71 C72 107.7(3) . . ? 
C71 C72 C73 112.1(5) . . ? 
C74 C73 C72 111.8(7) . . ? 
C73 C74 C75 108.1(19) . . ? 
C77 C76 C71 125.8(9) . . ? 
C76 C77 C78 120.8(10) . . ? 
C79 C78 C77 115.5(10) . . ? 
C45 O84 C85 116.9(2) . . ? 
O84 C85 C90 106.2(3) . . ? 
O84 C85 C86 111.2(3) . . ? 
C90 C85 C86 114.5(3) . . ? 
C85 C86 C87 113.9(3) . . ? 
C86 C87 C88 113.3(3) . . ? 
C93 C88 C87 114.1(4) . . ? 
C85 C90 C91 110.4(3) . . ? 
C92 C91 C90 113.5(6) . . ? 
C91 C92 C89 104.8(8) . . ? 
O98 C95 O96 123.9(4) . . ? 
O98 C95 C52 122.6(5) . . ? 
O96 C95 C52 113.5(4) . . ? 
C95 O96 C97 116.2(4) . . ? 
C54 O99 C100 120.5(3) . . ? 
O99 C100 C101 109.0(3) . . ? 
O99 C100 C105 105.1(3) . . ? 
C101 C100 C105 114.6(4) . . ? 
C100 C101 C102 114.0(3) . . ? 
C103 C102 C101 113.8(4) . . ? 
C102 C103 C104 113.3(4) . . ? 
C106 C105 C100 114.4(4) . . ? 
C107 C106 C105 114.5(5) . . ? 
C108 C107 C106 114.9(6) . . ? 
C153 C152 C152 117.5(16) . 2_446 ? 
C152 C153 C154 112.2(14) . . ? 
 
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 
C6 N1 C2 C7 -179.1(3) . . . . ? 
C6 N1 C2 C3 -0.5(4) . . . . ? 
N1 C2 C3 C10 179.8(3) . . . . ? 
C7 C2 C3 C10 -1.5(4) . . . . ? 
N1 C2 C3 C4 0.7(4) . . . . ? 
C7 C2 C3 C4 179.4(3) . . . . ? 
C10 C3 C4 O55 0.8(4) . . . . ? 
C2 C3 C4 O55 179.9(2) . . . . ? 
C10 C3 C4 C5 -179.3(3) . . . . ? 
C2 C3 C4 C5 -0.3(4) . . . . ? 
O55 C4 C5 C6 179.4(3) . . . . ? 
C3 C4 C5 C6 -0.4(4) . . . . ? 
C2 N1 C6 C5 -0.3(4) . . . . ? 
C2 N1 C6 C65 179.5(2) . . . . ? 
C4 C5 C6 N1 0.7(5) . . . . ? 
C4 C5 C6 C65 -179.1(3) . . . . ? 
N1 C2 C7 C8 176.9(2) . . . . ? 
C3 C2 C7 C8 -1.8(4) . . . . ? 
N1 C2 C7 C69 -3.8(4) . . . . ? 
C3 C2 C7 C69 177.5(3) . . . . ? 
C2 C7 C8 N11 -173.8(3) . . . . ? 
C69 C7 C8 N11 6.9(4) . . . . ? 
C2 C7 C8 C9 4.5(4) . . . . ? 
C69 C7 C8 C9 -174.8(3) . . . . ? 
N11 C8 C9 C10 174.3(3) . . . . ? 
C7 C8 C9 C10 -3.9(4) . . . . ? 
N11 C8 C9 C14 -4.1(4) . . . . ? 
C7 C8 C9 C14 177.7(3) . . . . ? 
C4 C3 C10 C9 -178.8(3) . . . . ? 
C2 C3 C10 C9 2.2(4) . . . . ? 
C8 C9 C10 C3 0.5(4) . . . . ? 
C14 C9 C10 C3 178.8(3) . . . . ? 
C7 C8 N11 C12 -179.5(3) . . . . ? 
C9 C8 N11 C12 2.3(4) . . . . ? 
C8 N11 C12 C13 2.7(5) . . . . ? 
C8 N11 C12 C15 -174.9(3) . . . . ? 
N11 C12 C13 C14 -5.6(5) . . . . ? 
C15 C12 C13 C14 172.0(3) . . . . ? 
C12 C13 C14 O70 -174.9(3) . . . . ? 
C12 C13 C14 C9 3.3(5) . . . . ? 
C10 C9 C14 O70 1.2(4) . . . . ? 
C8 C9 C14 O70 179.6(3) . . . . ? 
C10 C9 C14 C13 -177.2(3) . . . . ? 
C8 C9 C14 C13 1.2(4) . . . . ? 
N11 C12 C15 O80 -169.9(3) . . . . ? 
C13 C12 C15 O80 12.3(5) . . . . ? 
N11 C12 C15 N16 11.4(4) . . . . ? 
C13 C12 C15 N16 -166.4(3) . . . . ? 
O80 C15 N16 C17 -1.4(6) . . . . ? 
C12 C15 N16 C17 177.2(3) . . . . ? 
C15 N16 C17 N22 171.3(3) . . . . ? 
C15 N16 C17 C18 -8.7(5) . . . . ? 
N22 C17 C18 C19 -3.5(5) . . . . ? 
N16 C17 C18 C19 176.5(3) . . . . ? 
C17 C18 C19 C20 1.4(5) . . . . ? 
C18 C19 C20 C21 1.8(6) . . . . ? 
C19 C20 C21 N22 -3.4(5) . . . . ? 
C19 C20 C21 N23 178.6(3) . . . . ? 
C18 C17 N22 C21 2.0(5) . . . . ? 
N16 C17 N22 C21 -177.9(3) . . . . ? 
C20 C21 N22 C17 1.5(5) . . . . ? 
N23 C21 N22 C17 179.8(3) . . . . ? 
N22 C21 N23 C24 -174.9(3) . . . . ? 
C20 C21 N23 C24 3.4(5) . . . . ? 
C21 N23 C24 O81 -3.2(6) . . . . ? 
C21 N23 C24 C25 175.4(3) . . . . ? 
O81 C24 C25 N26 -168.5(3) . . . . ? 
N23 C24 C25 N26 12.8(4) . . . . ? 
O81 C24 C25 C30 13.7(5) . . . . ? 
N23 C24 C25 C30 -164.9(3) . . . . ? 
C30 C25 N26 C27 -0.3(4) . . . . ? 
C24 C25 N26 C27 -177.9(3) . . . . ? 
C25 N26 C27 C28 1.8(4) . . . . ? 
C25 N26 C27 C31 -176.8(3) . . . . ? 
N26 C27 C28 C29 -1.5(5) . . . . ? 
C31 C27 C28 C29 177.2(3) . . . . ? 
C27 C28 C29 C30 -0.5(5) . . . . ? 
C28 C29 C30 C25 1.9(5) . . . . ? 
N26 C25 C30 C29 -1.6(5) . . . . ? 
C24 C25 C30 C29 176.1(3) . . . . ? 
N26 C27 C31 O82 -180.0(3) . . . . ? 
C28 C27 C31 O82 1.3(4) . . . . ? 
N26 C27 C31 N32 -0.1(4) . . . . ? 
C28 C27 C31 N32 -178.8(3) . . . . ? 
O82 C31 N32 C33 1.0(5) . . . . ? 
C27 C31 N32 C33 -178.9(3) . . . . ? 
C31 N32 C33 N38 177.1(3) . . . . ? 
C31 N32 C33 C34 -2.6(5) . . . . ? 
N38 C33 C34 C35 -0.6(5) . . . . ? 
N32 C33 C34 C35 179.0(3) . . . . ? 
C33 C34 C35 C36 0.0(5) . . . . ? 
C34 C35 C36 C37 0.7(5) . . . . ? 
C35 C36 C37 N38 -0.9(5) . . . . ? 
C35 C36 C37 N39 178.3(3) . . . . ? 
C36 C37 N38 C33 0.3(4) . . . . ? 
N39 C37 N38 C33 -179.0(2) . . . . ? 
C34 C33 N38 C37 0.5(4) . . . . ? 
N32 C33 N38 C37 -179.2(2) . . . . ? 
N38 C37 N39 C40 178.7(3) . . . . ? 
C36 C37 N39 C40 -0.6(5) . . . . ? 
C37 N39 C40 O83 3.7(5) . . . . ? 
C37 N39 C40 C41 -174.8(3) . . . . ? 
O83 C40 C41 N42 -178.0(3) . . . . ? 
N39 C40 C41 N42 0.6(4) . . . . ? 
O83 C40 C41 C46 -0.4(4) . . . . ? 
N39 C40 C41 C46 178.2(3) . . . . ? 
C46 C41 N42 C43 3.1(4) . . . . ? 
C40 C41 N42 C43 -179.6(2) . . . . ? 
C41 N42 C43 C47 -180.0(3) . . . . ? 
C41 N42 C43 C44 0.9(4) . . . . ? 
N42 C43 C44 C50 176.1(3) . . . . ? 
C47 C43 C44 C50 -3.0(4) . . . . ? 
N42 C43 C44 C45 -4.7(4) . . . . ? 
C47 C43 C44 C45 176.2(3) . . . . ? 
C50 C44 C45 C46 -176.0(3) . . . . ? 
C43 C44 C45 C46 4.9(4) . . . . ? 
C50 C44 C45 O84 5.6(4) . . . . ? 
C43 C44 C45 O84 -173.5(2) . . . . ? 
O84 C45 C46 C41 176.8(3) . . . . ? 
C44 C45 C46 C41 -1.4(4) . . . . ? 
N42 C41 C46 C45 -2.8(5) . . . . ? 
C40 C41 C46 C45 179.9(3) . . . . ? 
N42 C43 C47 C48 -174.9(3) . . . . ? 
C44 C43 C47 C48 4.3(4) . . . . ? 
N42 C43 C47 C94 6.6(4) . . . . ? 
C44 C43 C47 C94 -174.2(3) . . . . ? 
C43 C47 C48 N51 177.5(3) . . . . ? 
C94 C47 C48 N51 -4.0(4) . . . . ? 
C43 C47 C48 C49 -2.5(4) . . . . ? 
C94 C47 C48 C49 176.0(3) . . . . ? 
N51 C48 C49 C50 179.3(3) . . . . ? 
C47 C48 C49 C50 -0.7(5) . . . . ? 
N51 C48 C49 C54 -0.3(4) . . . . ? 
C47 C48 C49 C54 179.7(3) . . . . ? 
C54 C49 C50 C44 -178.3(3) . . . . ? 
C48 C49 C50 C44 2.0(4) . . . . ? 
C45 C44 C50 C49 -179.3(3) . . . . ? 
C43 C44 C50 C49 -0.3(4) . . . . ? 
C47 C48 N51 C52 -178.5(3) . . . . ? 
C49 C48 N51 C52 1.5(5) . . . . ? 
C48 N51 C52 C53 -1.4(5) . . . . ? 
C48 N51 C52 C95 178.4(3) . . . . ? 
N51 C52 C53 C54 0.1(5) . . . . ? 
C95 C52 C53 C54 -179.7(3) . . . . ? 
C52 C53 C54 O99 -177.4(3) . . . . ? 
C52 C53 C54 C49 1.1(5) . . . . ? 
C50 C49 C54 O99 -2.0(4) . . . . ? 
C48 C49 C54 O99 177.7(3) . . . . ? 
C50 C49 C54 C53 179.3(3) . . . . ? 
C48 C49 C54 C53 -1.0(4) . . . . ? 
C5 C4 O55 C56 2.4(5) . . . . ? 
C3 C4 O55 C56 -177.8(2) . . . . ? 
C4 O55 C56 C57 -77.6(4) . . . . ? 
C4 O55 C56 C61 160.2(3) . . . . ? 
O55 C56 C57 C58 166.5(4) . . . . ? 
C61 C56 C57 C58 -76.8(5) . . . . ? 
C56 C57 C58 C59 -175.7(6) . . . . ? 
C57 C58 C59 C60 -99(2) . . . . ? 
O55 C56 C61 C62 -64.9(4) . . . . ? 
C57 C56 C61 C62 175.7(3) . . . . ? 
C56 C61 C62 C63 167.9(4) . . . . ? 
C61 C62 C63 C64 63.1(5) . . . . ? 
N1 C6 C65 O68 173.6(3) . . . . ? 
C5 C6 C65 O68 -6.5(5) . . . . ? 
N1 C6 C65 O66 -8.5(4) . . . . ? 
C5 C6 C65 O66 171.3(3) . . . . ? 
O68 C65 O66 C67 -0.4(5) . . . . ? 
C6 C65 O66 C67 -178.2(3) . . . . ? 
C13 C14 O70 C71 -24.3(5) . . . . ? 
C9 C14 O70 C71 157.5(3) . . . . ? 
C14 O70 C71 C76 -84.1(6) . . . . ? 
C14 O70 C71 C72 147.8(5) . . . . ? 
C76 C71 C72 C73 66.2(11) . . . . ? 
O70 C71 C72 C73 -171.4(8) . . . . ? 
C71 C72 C73 C74 -178.4(17) . . . . ? 
C72 C73 C74 C75 -74.0(18) . . . . ? 
O70 C71 C76 C77 -46.5(12) . . . . ? 
C72 C71 C76 C77 75.7(11) . . . . ? 
C71 C76 C77 C78 147.7(10) . . . . ? 
C76 C77 C78 C79 -173.8(11) . . . . ? 
C46 C45 O84 C85 -29.0(4) . . . . ? 
C44 C45 O84 C85 149.3(3) . . . . ? 
C45 O84 C85 C90 -132.6(3) . . . . ? 
C45 O84 C85 C86 102.3(3) . . . . ? 
O84 C85 C86 C87 -161.0(3) . . . . ? 
C90 C85 C86 C87 78.6(4) . . . . ? 
C85 C86 C87 C88 67.3(5) . . . . ? 
C86 C87 C88 C93 173.4(4) . . . . ? 
O84 C85 C90 C91 66.0(4) . . . . ? 
C86 C85 C90 C91 -170.9(3) . . . . ? 
C85 C90 C91 C92 176.1(6) . . . . ? 
C90 C91 C92 C89 179.2(6) . . . . ? 
N51 C52 C95 O98 -177.3(5) . . . . ? 
C53 C52 C95 O98 2.5(7) . . . . ? 
N51 C52 C95 O96 0.8(5) . . . . ? 
C53 C52 C95 O96 -179.4(4) . . . . ? 
O98 C95 O96 C97 -1.5(8) . . . . ? 
C52 C95 O96 C97 -179.6(4) . . . . ? 
C53 C54 O99 C100 6.9(5) . . . . ? 
C49 C54 O99 C100 -171.6(3) . . . . ? 
C54 O99 C100 C101 -88.4(4) . . . . ? 
C54 O99 C100 C105 148.3(3) . . . . ? 
O99 C100 C101 C102 175.8(4) . . . . ? 
C105 C100 C101 C102 -66.8(5) . . . . ? 
C100 C101 C102 C103 177.1(4) . . . . ? 
C101 C102 C103 C104 -179.0(5) . . . . ? 
O99 C100 C105 C106 -58.2(4) . . . . ? 
C101 C100 C105 C106 -177.8(4) . . . . ? 
C100 C105 C106 C107 -169.2(4) . . . . ? 
C105 C106 C107 C108 -63.0(9) . . . . ? 
C152 C152 C153 C154 -176.7(16) 2_446 . . . ? 
 
_diffrn_measured_fraction_theta_max    0.982 
_diffrn_reflns_theta_full              26.37 
_diffrn_measured_fraction_theta_full   0.982 
_refine_diff_density_max    0.061 
_refine_diff_density_min   -0.517 
_refine_diff_density_rms    0.062 
