 
data_Compound 3 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          'C166 H242 O10 . 2(C2 H3 N)? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C170 H248 N2 O10' 
_chemical_formula_weight          2479.70 
_chemical_melting_point           272-274 C 
_chemical_compound_source         ? 
  
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' 
 'O'  'O'   0.0492   0.0322 
 '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' 
  
_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                    14.4990(7) 
_cell_length_b                    22.921(2) 
_cell_length_c                    23.901(2) 
_cell_angle_alpha                 84.963(7) 
_cell_angle_beta                  87.541(8) 
_cell_angle_gamma                 86.321(6) 
_cell_volume                      7890.5(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     183(2) K 
_cell_measurement_reflns_used     22 
_cell_measurement_theta_min       10.97 
_cell_measurement_theta_max       22.60 
  
_exptl_crystal_description        'platy prisms' 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           0.57 
_exptl_crystal_size_mid           0.37 
_exptl_crystal_size_min           0.17 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.044 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2724 
_exptl_absorpt_coefficient_mu     0.477 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       183(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4RA' 
_diffrn_measurement_method        'ω scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  197 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             24532 
_diffrn_reflns_av_R_equivalents   0.0598 
_diffrn_reflns_av_sigmaI/netI     0.0668 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        25 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          1.86 
_diffrn_reflns_theta_max          59.99 
_reflns_number_total              22829 
_reflns_number_observed           13144 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F² for ALL reflections except for 3096 with very negative F² 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F², conventional R-factors R 
 are based on F, with F set to zero for negative F². The observed criterion 
 of F² > 2sigma(F²) is used only for calculating _R_factor_obs 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            fullcycle 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.1210P)^2^+1.8375P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     riding model 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00039(8) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          19733 
_refine_ls_number_parameters      1789 
_refine_ls_number_restraints      6482 
_refine_ls_R_factor_all           0.1414 
_refine_ls_R_factor_obs           0.0800 
_refine_ls_wR_factor_all          0.2522 
_refine_ls_wR_factor_obs          0.2007 
_refine_ls_goodness_of_fit_all    1.046 
_refine_ls_goodness_of_fit_obs    1.157 
_refine_ls_restrained_S_all       1.443 
_refine_ls_restrained_S_obs       1.639 
_refine_ls_shift/esd_max          0.004 
_refine_ls_shift/esd_mean         0.000 
  
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
C1 C 0.0412(4) -0.0363(2) 0.2284(2) 0.0444(12) Uani 1 d . . 
C2 C 0.0094(4) -0.0640(2) 0.1846(2) 0.0492(13) Uani 1 d . . 
H2A H -0.0552(4) -0.0681(2) 0.1830(2) 0.059 Uiso 1 calc R . 
C3 C 0.0679(4) -0.0864(2) 0.1424(2) 0.0470(13) Uani 1 d . . 
C4 C 0.1618(4) -0.0789(2) 0.1459(2) 0.0480(13) Uani 1 d . . 
H4A H 0.2035(4) -0.0949(2) 0.1187(2) 0.058 Uiso 1 calc R . 
C5 C 0.1974(4) -0.0491(2) 0.1876(2) 0.0445(12) Uani 1 d . . 
C6 C 0.1371(4) -0.0293(2) 0.2293(2) 0.0453(12) Uani 1 d . . 
O6 O 0.1706(3) -0.0021(2) 0.27360(14) 0.0520(9) Uani 1 d . . 
C7 C 0.3007(4) -0.0380(2) 0.1861(2) 0.0495(13) Uani 1 d . . 
H7A H 0.3169(4) -0.0274(2) 0.2236(2) 0.059 Uiso 1 calc R . 
H7B H 0.3367(4) -0.0748(2) 0.1787(2) 0.059 Uiso 1 calc R . 
C8 C 0.3294(3) 0.0103(2) 0.1421(2) 0.0435(12) Uani 1 d . . 
C9 C 0.3184(4) 0.0058(2) 0.0849(2) 0.0481(13) Uani 1 d . . 
H9A H 0.2914(4) -0.0279(2) 0.0739(2) 0.058 Uiso 1 calc R . 
C10 C 0.3452(4) 0.0483(2) 0.0432(2) 0.0468(12) Uani 1 d . . 
C11 C 0.3847(4) 0.0968(2) 0.0607(2) 0.0484(13) Uani 1 d . . 
H11A H 0.4049(4) 0.1261(2) 0.0332(2) 0.058 Uiso 1 calc R . 
C12 C 0.3957(4) 0.1041(2) 0.1172(2) 0.0465(12) Uani 1 d . . 
C13 C 0.3679(4) 0.0602(2) 0.1571(2) 0.0455(12) Uani 1 d . . 
O13 O 0.3777(3) 0.0680(2) 0.21392(14) 0.0516(9) Uani 1 d . . 
C14 C 0.4298(4) 0.1610(2) 0.1347(2) 0.0512(13) Uani 1 d . . 
H14A H 0.4737(4) 0.1772(2) 0.1054(2) 0.061 Uiso 1 calc R . 
H14B H 0.4631(4) 0.1529(2) 0.1701(2) 0.061 Uiso 1 calc R . 
C15 C 0.3492(4) 0.2065(2) 0.1432(2) 0.0493(13) Uani 1 d . . 
C16 C 0.2881(4) 0.2212(2) 0.1002(2) 0.0508(13) Uani 1 d . . 
H16A H 0.2980(4) 0.2032(2) 0.0660(2) 0.061 Uiso 1 calc R . 
C17 C 0.2136(4) 0.2610(3) 0.1057(2) 0.0546(14) Uani 1 d . . 
C18 C 0.1983(4) 0.2848(3) 0.1570(2) 0.0565(14) Uani 1 d . . 
H18A H 0.1460(4) 0.3114(3) 0.1617(2) 0.068 Uiso 1 calc R . 
C19 C 0.2563(4) 0.2714(2) 0.2016(2) 0.0534(14) Uani 1 d . . 
C20 C 0.3334(4) 0.2331(2) 0.1932(2) 0.0501(14) Uani 1 d . . 
O20 O 0.3942(3) 0.2205(2) 0.2368(2) 0.0573(10) Uani 1 d D . 
C21 C 0.2348(4) 0.2979(3) 0.2571(3) 0.060(2) Uani 1 d . . 
H21A H 0.2706(4) 0.2752(3) 0.2869(3) 0.072 Uiso 1 calc R . 
H21B H 0.2546(4) 0.3387(3) 0.2539(3) 0.072 Uiso 1 calc R . 
C22 C 0.1327(4) 0.2983(3) 0.2737(2) 0.0570(15) Uani 1 d . . 
C23 C 0.0726(5) 0.3470(3) 0.2589(3) 0.060(2) Uani 1 d . . 
H23A H 0.0980(5) 0.3813(3) 0.2409(3) 0.072 Uiso 1 calc R . 
C24 C -0.0219(4) 0.3477(2) 0.2693(2) 0.0563(15) Uani 1 d . . 
C25 C -0.0572(5) 0.2966(3) 0.2958(2) 0.0575(15) Uani 1 d . . 
H25A H -0.1220(5) 0.2958(3) 0.3035(2) 0.069 Uiso 1 calc R . 
C26 C -0.0006(5) 0.2468(2) 0.3114(2) 0.0530(14) Uani 1 d . . 
C27 C 0.0936(5) 0.2485(2) 0.2999(2) 0.0545(15) Uani 1 d . . 
O27 O 0.1512(3) 0.1991(2) 0.3134(2) 0.0662(11) Uani 1 d . . 
C28 C -0.0427(5) 0.1918(3) 0.3374(2) 0.060(2) Uani 1 d . . 
H28A H -0.1010(5) 0.2029(3) 0.3580(2) 0.072 Uiso 1 calc R . 
H28B H 0.0001(5) 0.1716(3) 0.3650(2) 0.072 Uiso 1 calc R . 
C29 C -0.0629(4) 0.1494(2) 0.2945(2) 0.0490(13) Uani 1 d . . 
C30 C -0.1071(4) 0.1688(2) 0.2453(2) 0.0506(13) Uani 1 d . . 
H30A H -0.1230(4) 0.2096(2) 0.2382(2) 0.061 Uiso 1 calc R . 
C31 C -0.1292(4) 0.1314(2) 0.2060(2) 0.0498(13) Uani 1 d . . 
C32 C -0.0989(4) 0.0728(3) 0.2159(2) 0.0503(13) Uani 1 d . . 
H32A H -0.1090(4) 0.0466(3) 0.1884(2) 0.060 Uiso 1 calc R . 
C33 C -0.0546(4) 0.0512(2) 0.2642(2) 0.0444(12) Uani 1 d . . 
C34 C -0.0390(4) 0.0900(2) 0.3037(2) 0.0436(12) Uani 1 d . . 
O34 O -0.0012(2) 0.0680(2) 0.35507(13) 0.0485(9) Uani 1 d . . 
C35 C -0.0249(4) -0.0138(2) 0.2736(2) 0.0505(13) Uani 1 d . . 
H35A H 0.0049(4) -0.0209(2) 0.3103(2) 0.061 Uiso 1 calc R . 
H35B H -0.0808(4) -0.0367(2) 0.2758(2) 0.061 Uiso 1 calc R . 
C36 C 0.0291(4) -0.1142(3) 0.0935(2) 0.0577(15) Uani 1 d . . 
C37 C -0.0132(7) -0.0649(4) 0.0540(3) 0.104(3) Uani 1 d . . 
H37A H -0.0611(7) -0.0424(4) 0.0746(3) 0.156 Uiso 1 calc R . 
H37B H -0.0408(7) -0.0817(4) 0.0228(3) 0.156 Uiso 1 calc R . 
H37C H 0.0350(7) -0.0391(4) 0.0393(3) 0.156 Uiso 1 calc R . 
C38 C -0.0443(6) -0.1562(4) 0.1137(3) 0.094(3) Uani 1 d . . 
H38A H -0.0931(6) -0.1355(4) 0.1353(3) 0.141 Uiso 1 calc R . 
H38B H -0.0163(6) -0.1889(4) 0.1376(3) 0.141 Uiso 1 calc R . 
H38C H -0.0710(6) -0.1713(4) 0.0813(3) 0.141 Uiso 1 calc R . 
C39 C 0.1027(5) -0.1481(4) 0.0604(3) 0.097(3) Uani 1 d . . 
H39A H 0.1514(5) -0.1221(4) 0.0467(3) 0.146 Uiso 1 calc R . 
H39B H 0.0749(5) -0.1633(4) 0.0284(3) 0.146 Uiso 1 calc R . 
H39C H 0.1295(5) -0.1809(4) 0.0848(3) 0.146 Uiso 1 calc R . 
C40 C 0.3274(4) 0.0438(3) -0.0193(2) 0.0524(14) Uani 1 d . . 
C41 C 0.2808(6) 0.1009(3) -0.0439(3) 0.091(2) Uani 1 d . . 
H41A H 0.3201(6) 0.1333(3) -0.0395(3) 0.136 Uiso 1 calc R . 
H41B H 0.2210(6) 0.1079(3) -0.0243(3) 0.136 Uiso 1 calc R . 
H41C H 0.2713(6) 0.0983(3) -0.0839(3) 0.136 Uiso 1 calc R . 
C42 C 0.2633(7) -0.0042(4) -0.0275(3) 0.103(3) Uani 1 d . . 
H42A H 0.2909(7) -0.0421(4) -0.0121(3) 0.154 Uiso 1 calc R . 
H42B H 0.2539(7) -0.0056(4) -0.0677(3) 0.154 Uiso 1 calc R . 
H42C H 0.2036(7) 0.0040(4) -0.0080(3) 0.154 Uiso 1 calc R . 
C43 C 0.4190(5) 0.0316(5) -0.0522(3) 0.113(4) Uani 1 d . . 
H43A H 0.4495(5) -0.0053(5) -0.0364(3) 0.170 Uiso 1 calc R . 
H43B H 0.4595(5) 0.0638(5) -0.0493(3) 0.170 Uiso 1 calc R . 
H43C H 0.4066(5) 0.0284(5) -0.0918(3) 0.170 Uiso 1 calc R . 
C44 C 0.1477(5) 0.2806(3) 0.0578(3) 0.068(2) Uani 1 d . . 
C45 C 0.0480(5) 0.2730(4) 0.0783(3) 0.087(2) Uani 1 d . . 
H45A H 0.0399(5) 0.2316(4) 0.0900(3) 0.130 Uiso 1 calc R . 
H45B H 0.0065(5) 0.2861(4) 0.0477(3) 0.130 Uiso 1 calc R . 
H45C H 0.0335(5) 0.2965(4) 0.1102(3) 0.130 Uiso 1 calc R . 
C46 C 0.1683(6) 0.2439(4) 0.0070(3) 0.091(2) Uani 1 d . . 
H46A H 0.2324(6) 0.2483(4) -0.0068(3) 0.136 Uiso 1 calc R . 
H46B H 0.1262(6) 0.2577(4) -0.0231(3) 0.136 Uiso 1 calc R . 
H46C H 0.1594(6) 0.2025(4) 0.0185(3) 0.136 Uiso 1 calc R . 
C47 C 0.1634(6) 0.3448(3) 0.0389(3) 0.092(3) Uani 1 d . . 
H47A H 0.2280(6) 0.3484(3) 0.0260(3) 0.138 Uiso 1 calc R . 
H47B H 0.1496(6) 0.3688(3) 0.0706(3) 0.138 Uiso 1 calc R . 
H47C H 0.1227(6) 0.3584(3) 0.0081(3) 0.138 Uiso 1 calc R . 
C48 C -0.0879(5) 0.4003(3) 0.2512(3) 0.071(2) Uani 1 d . . 
C49 C -0.1567(7) 0.3819(4) 0.2111(4) 0.110(3) Uani 1 d . . 
H49A H -0.1899(7) 0.3490(4) 0.2292(4) 0.165 Uiso 1 calc R . 
H49B H -0.1237(7) 0.3699(4) 0.1769(4) 0.165 Uiso 1 calc R . 
H49C H -0.2009(7) 0.4150(4) 0.2013(4) 0.165 Uiso 1 calc R . 
C50 C -0.0363(7) 0.4512(4) 0.2234(5) 0.131(4) Uani 1 d . . 
H50A H 0.0081(7) 0.4630(4) 0.2494(5) 0.196 Uiso 1 calc R . 
H50B H -0.0805(7) 0.4844(4) 0.2135(5) 0.196 Uiso 1 calc R . 
H50C H -0.0033(7) 0.4393(4) 0.1892(5) 0.196 Uiso 1 calc R . 
C51 C -0.1412(7) 0.4217(4) 0.3024(4) 0.115(3) Uani 1 d . . 
H51A H -0.0976(7) 0.4338(4) 0.3288(4) 0.173 Uiso 1 calc R . 
H51B H -0.1767(7) 0.3899(4) 0.3208(4) 0.173 Uiso 1 calc R . 
H51C H -0.1835(7) 0.4552(4) 0.2907(4) 0.173 Uiso 1 calc R . 
C52 C -0.1870(4) 0.1523(3) 0.1546(2) 0.061(2) Uani 1 d . . 
C53 C -0.1408(6) 0.1310(5) 0.1008(3) 0.102(3) Uani 1 d . . 
H53A H -0.1317(6) 0.0882(5) 0.1049(3) 0.153 Uiso 1 calc R . 
H53B H -0.0807(6) 0.1482(5) 0.0941(3) 0.153 Uiso 1 calc R . 
H53C H -0.1802(6) 0.1431(5) 0.0691(3) 0.153 Uiso 1 calc R . 
C54 C -0.1991(8) 0.2184(4) 0.1459(4) 0.119(4) Uani 1 d . . 
H54A H -0.1384(8) 0.2347(4) 0.1394(4) 0.179 Uiso 1 calc R . 
H54B H -0.2297(8) 0.2336(4) 0.1794(4) 0.179 Uiso 1 calc R . 
H54C H -0.2370(8) 0.2296(4) 0.1133(4) 0.179 Uiso 1 calc R . 
C55 C -0.2812(6) 0.1278(6) 0.1646(4) 0.132(4) Uani 1 d . . 
H55A H -0.2742(6) 0.0849(6) 0.1703(4) 0.199 Uiso 1 calc R . 
H55B H -0.3189(6) 0.1392(6) 0.1319(4) 0.199 Uiso 1 calc R . 
H55C H -0.3116(6) 0.1433(6) 0.1980(4) 0.199 Uiso 1 calc R . 
C56 C 0.1941(5) -0.0429(3) 0.3204(2) 0.060(2) Uani 1 d . . 
H56A H 0.2386(5) -0.0740(3) 0.3076(2) 0.072 Uiso 1 calc R . 
H56B H 0.1378(5) -0.0617(3) 0.3360(2) 0.072 Uiso 1 calc R . 
C57 C 0.2357(6) -0.0124(3) 0.3648(3) 0.080(2) Uani 1 d . . 
H57A H 0.1949(6) 0.0223(3) 0.3731(3) 0.097 Uiso 1 calc R . 
H57B H 0.2961(6) 0.0017(3) 0.3503(3) 0.097 Uiso 1 calc R . 
C58 C 0.2504(7) -0.0513(4) 0.4193(3) 0.098(3) Uani 1 d . . 
H58A H 0.2765(7) -0.0276(4) 0.4468(3) 0.118 Uiso 1 calc R . 
H58B H 0.1892(7) -0.0630(4) 0.4348(3) 0.118 Uiso 1 calc R . 
C59 C 0.3133(8) -0.1065(4) 0.4145(3) 0.097(3) Uani 1 d . . 
H59A H 0.2849(8) -0.1313(4) 0.3882(3) 0.116 Uiso 1 calc R . 
C60 C 0.3196(9) -0.1416(5) 0.4717(4) 0.133(4) Uani 1 d . . 
H60A H 0.2573(9) -0.1498(5) 0.4865(4) 0.199 Uiso 1 calc R . 
H60B H 0.3499(9) -0.1189(5) 0.4977(4) 0.199 Uiso 1 calc R . 
H60C H 0.3557(9) -0.1787(5) 0.4675(4) 0.199 Uiso 1 calc R . 
C61 C 0.4099(9) -0.0937(6) 0.3912(5) 0.135(4) Uani 1 d . . 
H61A H 0.4472(9) -0.1307(6) 0.3890(5) 0.203 Uiso 1 calc R . 
H61B H 0.4389(9) -0.0690(6) 0.4160(5) 0.203 Uiso 1 calc R . 
H61C H 0.4058(9) -0.0732(6) 0.3536(5) 0.203 Uiso 1 calc R . 
C62 C 0.4664(4) 0.0457(3) 0.2337(3) 0.063(2) Uani 1 d . . 
H62A H 0.5158(4) 0.0581(3) 0.2061(3) 0.075 Uiso 1 calc R . 
H62B H 0.4690(4) 0.0022(3) 0.2379(3) 0.075 Uiso 1 calc R . 
C63 C 0.4807(5) 0.0688(3) 0.2891(3) 0.072(2) Uani 1 d . . 
H63A H 0.4764(5) 0.1123(3) 0.2846(3) 0.086 Uiso 1 calc R . 
H63B H 0.4310(5) 0.0561(3) 0.3163(3) 0.086 Uiso 1 calc R . 
C64 C 0.5724(5) 0.0480(4) 0.3121(3) 0.090(2) Uani 1 d D . 
H64A H 0.6208(5) 0.0586(4) 0.2832(3) 0.108 Uiso 1 calc R . 
H64B H 0.5744(5) 0.0046(4) 0.3175(3) 0.108 Uiso 1 calc R . 
C65 C 0.5982(6) 0.0705(4) 0.3668(3) 0.095(3) Uani 1 d D . 
H65A H 0.5799(6) 0.1134(4) 0.3661(3) 0.114 Uiso 0.70 calc PR 1 
H65B H 0.5451(6) 0.0846(4) 0.3881(3) 0.114 Uiso 0.30 d PR 2 
C66 C 0.6961(8) 0.0613(9) 0.3781(6) 0.133(6) Uani 0.70 d PD 1 
H66A H 0.7078(8) 0.0768(9) 0.4139(6) 0.200 Uiso 0.70 calc PR 1 
H66B H 0.7325(8) 0.0816(9) 0.3478(6) 0.200 Uiso 0.70 calc PR 1 
H66C H 0.7138(8) 0.0192(9) 0.3804(6) 0.200 Uiso 0.70 calc PR 1 
C67 C 0.5413(9) 0.0364(7) 0.4154(4) 0.109(4) Uani 0.70 d PD 1 
H67A H 0.4751(9) 0.0422(7) 0.4084(4) 0.164 Uiso 0.70 calc PR 1 
H67B H 0.5534(9) 0.0513(7) 0.4514(4) 0.164 Uiso 0.70 calc PR 1 
H67C H 0.5599(9) -0.0056(7) 0.4168(4) 0.164 Uiso 0.70 calc PR 1 
C66A C 0.6787(19) 0.1136(11) 0.3422(11) 0.099(8) Uiso 0.30 d PD 2 
H66D H 0.7035(19) 0.1323(11) 0.3732(11) 0.149 Uiso 0.30 calc PR 2 
H66E H 0.6523(19) 0.1439(11) 0.3149(11) 0.149 Uiso 0.30 calc PR 2 
H66F H 0.7285(19) 0.0905(11) 0.3238(11) 0.149 Uiso 0.30 calc PR 2 
C67A C 0.6547(23) 0.0216(12) 0.4025(11) 0.108(10) Uiso 0.30 d PD 2 
H67D H 0.6710(23) 0.0366(12) 0.4377(11) 0.162 Uiso 0.30 calc PR 2 
H67E H 0.7113(23) 0.0099(12) 0.3813(11) 0.162 Uiso 0.30 calc PR 2 
H67F H 0.6173(23) -0.0124(12) 0.4109(11) 0.162 Uiso 0.30 calc PR 2 
C68 C 0.4659(5) 0.2605(3) 0.2344(3) 0.084(2) Uani 1 d D . 
H68A H 0.4405(5) 0.3015(3) 0.2269(3) 0.101 Uiso 0.60 calc PR 1 
H68B H 0.5130(5) 0.2518(3) 0.2046(3) 0.101 Uiso 0.60 calc PR 1 
H68C H 0.4388(5) 0.2993(3) 0.2388(3) 0.101 Uiso 0.40 d PR 2 
H68D H 0.4962(5) 0.2610(3) 0.1979(3) 0.101 Uiso 0.40 d PR 2 
C69 C 0.5086(11) 0.2510(6) 0.2938(6) 0.086(5) Uani 0.60 d PD 1 
H69A H 0.4610(11) 0.2608(6) 0.3230(6) 0.103 Uiso 0.60 calc PR 1 
H69B H 0.5302(11) 0.2093(6) 0.3015(6) 0.103 Uiso 0.60 calc PR 1 
C70 C 0.5891(10) 0.2897(6) 0.2959(6) 0.103(5) Uani 0.60 d PD 1 
H70A H 0.6358(10) 0.2789(6) 0.2665(6) 0.123 Uiso 0.60 calc PR 1 
H70B H 0.5665(10) 0.3308(6) 0.2860(6) 0.123 Uiso 0.60 calc PR 1 
C71 C 0.6363(13) 0.2872(8) 0.3503(7) 0.139(9) Uani 0.60 d PD 1 
H71A H 0.6848(13) 0.3164(8) 0.3443(7) 0.167 Uiso 0.60 calc PR 1 
C72 C 0.5760(15) 0.3067(10) 0.3969(8) 0.162(10) Uani 0.60 d PDU 1 
H72A H 0.6112(15) 0.3040(10) 0.4312(8) 0.243 Uiso 0.60 calc PR 1 
H72B H 0.5235(15) 0.2817(10) 0.4027(8) 0.243 Uiso 0.60 calc PR 1 
H72C H 0.5532(15) 0.3475(10) 0.3879(8) 0.243 Uiso 0.60 calc PR 1 
C73 C 0.6876(13) 0.2293(8) 0.3635(8) 0.138(7) Uani 0.60 d PD 1 
H73A H 0.7262(13) 0.2190(8) 0.3307(8) 0.208 Uiso 0.60 calc PR 1 
H73B H 0.6434(13) 0.1990(8) 0.3730(8) 0.208 Uiso 0.60 calc PR 1 
H73C H 0.7270(13) 0.2317(8) 0.3954(8) 0.208 Uiso 0.60 calc PR 1 
C69A C 0.5376(20) 0.2480(19) 0.2761(12) 0.148(11) Uiso 0.40 d PDU 2 
H69C H 0.5422(20) 0.2054(19) 0.2880(12) 0.178 Uiso 0.40 calc PR 2 
H69D H 0.5982(20) 0.2590(19) 0.2592(12) 0.178 Uiso 0.40 calc PR 2 
C70A C 0.5146(20) 0.2808(14) 0.3245(9) 0.136(8) Uiso 0.40 d PDU 2 
H70C H 0.4492(20) 0.2749(14) 0.3360(9) 0.164 Uiso 0.40 calc PR 2 
H70D H 0.5192(20) 0.3230(14) 0.3126(9) 0.164 Uiso 0.40 calc PR 2 
C71A C 0.5737(19) 0.2655(14) 0.3763(10) 0.137(8) Uiso 0.40 d PDU 2 
H71B H 0.5765(19) 0.2221(14) 0.3862(10) 0.164 Uiso 0.40 calc PR 2 
C72A C 0.6695(18) 0.2855(18) 0.3656(15) 0.154(8) Uiso 0.40 d PDU 2 
H72D H 0.6998(18) 0.2652(18) 0.3347(15) 0.230 Uiso 0.40 calc PR 2 
H72E H 0.7050(18) 0.2765(18) 0.3996(15) 0.230 Uiso 0.40 calc PR 2 
H72F H 0.6666(18) 0.3279(18) 0.3555(15) 0.230 Uiso 0.40 calc PR 2 
C73A C 0.5251(23) 0.2969(16) 0.4245(11) 0.148(8) Uiso 0.40 d PDU 2 
H73D H 0.4625(23) 0.2834(16) 0.4311(11) 0.222 Uiso 0.40 calc PR 2 
H73E H 0.5218(23) 0.3393(16) 0.4146(11) 0.222 Uiso 0.40 calc PR 2 
H73F H 0.5601(23) 0.2879(16) 0.4587(11) 0.222 Uiso 0.40 calc PR 2 
C74 C 0.1920(6) 0.1993(4) 0.3676(3) 0.096(3) Uani 1 d D . 
H74A H 0.1464(6) 0.1881(4) 0.3980(3) 0.115 Uiso 1 calc R . 
H74B H 0.2112(6) 0.2391(4) 0.3729(3) 0.115 Uiso 1 calc R . 
C75 C 0.2746(8) 0.1562(5) 0.3696(4) 0.121(4) Uani 1 d D . 
H75A H 0.3060(8) 0.1564(5) 0.3320(4) 0.145 Uiso 0.65 calc PR 1 
H75B H 0.2543(8) 0.1161(5) 0.3803(4) 0.145 Uiso 0.65 calc PR 1 
H75C H 0.3295(8) 0.1768(5) 0.3602(4) 0.145 Uiso 0.35 d PR 2 
H75D H 0.2681(8) 0.1295(5) 0.3414(4) 0.145 Uiso 0.35 d PR 2 
C76 C 0.3458(10) 0.1737(7) 0.4152(5) 0.110(5) Uani 0.65 d PD 1 
H76A H 0.4046(10) 0.1499(7) 0.4108(5) 0.132 Uiso 0.65 calc PR 1 
H76B H 0.3592(10) 0.2154(7) 0.4066(5) 0.132 Uiso 0.65 calc PR 1 
C77 C 0.3126(14) 0.1655(8) 0.4726(5) 0.101(6) Uani 0.65 d PD 1 
H77A H 0.2528(14) 0.1895(8) 0.4759(5) 0.122 Uiso 0.65 calc PR 1 
C78 C 0.3791(14) 0.1856(10) 0.5171(7) 0.170(9) Uani 0.65 d PDU 1 
H78A H 0.3513(14) 0.1784(10) 0.5550(7) 0.255 Uiso 0.65 calc PR 1 
H78B H 0.3884(14) 0.2275(10) 0.5092(7) 0.255 Uiso 0.65 calc PR 1 
H78C H 0.4389(14) 0.1632(10) 0.5146(7) 0.255 Uiso 0.65 calc PR 1 
C79 C 0.2934(14) 0.1022(7) 0.4922(7) 0.138(7) Uani 0.65 d PD 1 
H79A H 0.2711(14) 0.1000(7) 0.5316(7) 0.207 Uiso 0.65 calc PR 1 
H79B H 0.3504(14) 0.0773(7) 0.4886(7) 0.207 Uiso 0.65 calc PR 1 
H79C H 0.2462(14) 0.0888(7) 0.4689(7) 0.207 Uiso 0.65 calc PR 1 
C76A C 0.2877(20) 0.1221(10) 0.4249(9) 0.124(8) Uiso 0.35 d PDU 2 
H76C H 0.3372(20) 0.0907(10) 0.4214(9) 0.148 Uiso 0.35 calc PR 2 
H76D H 0.2298(20) 0.1038(10) 0.4381(9) 0.148 Uiso 0.35 calc PR 2 
C77A C 0.3144(33) 0.1645(19) 0.4664(10) 0.143(12) Uiso 0.35 d PDU 2 
H77B H 0.2620(33) 0.1943(19) 0.4715(10) 0.172 Uiso 0.35 calc PR 2 
C78A C 0.3995(24) 0.1958(14) 0.4421(14) 0.143(8) Uiso 0.35 d PDU 2 
H78D H 0.3853(24) 0.2163(14) 0.4055(14) 0.214 Uiso 0.35 calc PR 2 
H78E H 0.4514(24) 0.1668(14) 0.4374(14) 0.214 Uiso 0.35 calc PR 2 
H78F H 0.4161(24) 0.2241(14) 0.4677(14) 0.214 Uiso 0.35 calc PR 2 
C79A C 0.3363(25) 0.1327(15) 0.5229(10) 0.135(8) Uiso 0.35 d PDU 2 
H79D H 0.3531(25) 0.1610(15) 0.5486(10) 0.202 Uiso 0.35 calc PR 2 
H79E H 0.3881(25) 0.1037(15) 0.5183(10) 0.202 Uiso 0.35 calc PR 2 
H79F H 0.2819(25) 0.1128(15) 0.5385(10) 0.202 Uiso 0.35 calc PR 2 
C80 C -0.0732(4) 0.0531(3) 0.3957(2) 0.0543(14) Uani 1 d . . 
H80A H -0.1136(4) 0.0257(3) 0.3803(2) 0.065 Uiso 1 calc R . 
H80B H -0.1115(4) 0.0890(3) 0.4035(2) 0.065 Uiso 1 calc R . 
C81 C -0.0339(4) 0.0254(2) 0.4489(2) 0.0450(12) Uani 1 d . . 
C82 C 0.0425(6) 0.0445(4) 0.4709(3) 0.093(3) Uani 1 d . . 
H82A H 0.0741(6) 0.0754(4) 0.4510(3) 0.112 Uiso 1 calc R . 
C83 C -0.0754(5) -0.0196(3) 0.4779(3) 0.083(2) Uani 1 d . . 
H83A H -0.1280(5) -0.0346(3) 0.4632(3) 0.099 Uiso 1 calc R . 
N84 N 0.1092(6) 0.0985(4) 0.0919(3) 0.110(2) Uani 1 d . . 
C85 C 0.1242(5) 0.1099(3) 0.1359(3) 0.074(2) Uani 1 d . . 
C86 C 0.1431(5) 0.1254(3) 0.1911(3) 0.067(2) Uani 1 d . . 
H86A H 0.1959(5) 0.1007(3) 0.2057(3) 0.101 Uiso 1 d R . 
H86B H 0.0887(5) 0.1193(3) 0.2161(3) 0.101 Uiso 1 d R . 
H86C H 0.1576(5) 0.1667(3) 0.1889(3) 0.101 Uiso 1 d R . 
C1' C 0.5785(5) -0.2753(3) 0.3198(2) 0.059(2) Uani 1 d . . 
C2' C 0.6462(5) -0.2358(3) 0.3049(2) 0.065(2) Uani 1 d . . 
H2'A H 0.7088(5) -0.2472(3) 0.3128(2) 0.079 Uiso 1 calc R . 
C3' C 0.6253(5) -0.1806(3) 0.2791(3) 0.067(2) Uani 1 d . . 
C4' C 0.5339(5) -0.1643(3) 0.2687(2) 0.067(2) Uani 1 d . . 
H4'A H 0.5188(5) -0.1266(3) 0.2505(2) 0.080 Uiso 1 calc R . 
C5' C 0.4630(5) -0.2019(3) 0.2841(2) 0.0573(15) Uani 1 d . . 
C6' C 0.4869(5) -0.2569(3) 0.3097(2) 0.0555(15) Uani 1 d . . 
O6' O 0.4189(3) -0.2954(2) 0.3248(2) 0.0593(10) Uani 1 d . . 
C7' C 0.3633(5) -0.1834(3) 0.2718(3) 0.070(2) Uani 1 d . . 
H7'A H 0.3571(5) -0.1401(3) 0.2645(3) 0.084 Uiso 1 calc R . 
H7'B H 0.3238(5) -0.1945(3) 0.3054(3) 0.084 Uiso 1 calc R . 
C8' C 0.3294(5) -0.2111(3) 0.2218(2) 0.0593(15) Uani 1 d . . 
C9' C 0.3768(4) -0.2051(2) 0.1703(2) 0.0564(14) Uani 1 d . . 
H9'A H 0.4307(4) -0.1834(2) 0.1673(2) 0.068 Uiso 1 calc R . 
C10' C 0.3498(4) -0.2291(2) 0.1229(2) 0.0545(14) Uani 1 d . . 
C11' C 0.2726(4) -0.2629(2) 0.1300(2) 0.0552(14) Uani 1 d . . 
H11B H 0.2543(4) -0.2823(2) 0.0991(2) 0.066 Uiso 1 calc R . 
C12' C 0.2216(4) -0.2693(3) 0.1804(3) 0.0579(15) Uani 1 d . . 
C13' C 0.2489(5) -0.2418(3) 0.2261(2) 0.060(2) Uani 1 d . . 
O13' O 0.1971(4) -0.2453(2) 0.2761(2) 0.0768(13) Uani 1 d D . 
C14' C 0.1369(5) -0.3061(3) 0.1852(3) 0.072(2) Uani 1 d . . 
H14C H 0.1162(5) -0.3117(3) 0.2253(3) 0.086 Uiso 1 calc R . 
H14D H 0.0861(5) -0.2843(3) 0.1644(3) 0.086 Uiso 1 calc R . 
C15' C 0.1553(5) -0.3656(3) 0.1626(3) 0.067(2) Uani 1 d . . 
C16' C 0.1430(4) -0.3717(3) 0.1062(3) 0.068(2) Uani 1 d . . 
H16B H 0.1197(4) -0.3386(3) 0.0832(3) 0.081 Uiso 1 calc R . 
C17' C 0.1632(5) -0.4241(3) 0.0822(3) 0.069(2) Uani 1 d . . 
C18' C 0.1953(4) -0.4720(3) 0.1176(3) 0.067(2) Uani 1 d . . 
H18B H 0.2091(4) -0.5086(3) 0.1023(3) 0.081 Uiso 1 calc R . 
C19' C 0.2075(4) -0.4682(3) 0.1740(3) 0.064(2) Uani 1 d . . 
C20' C 0.1871(4) -0.4147(3) 0.1965(3) 0.065(2) Uani 1 d D . 
O20' O 0.1969(4) -0.4082(2) 0.2526(2) 0.0817(14) Uani 1 d D . 
C21' C 0.2426(5) -0.5221(3) 0.2102(3) 0.073(2) Uani 1 d . . 
H21C H 0.2062(5) -0.5554(3) 0.2024(3) 0.088 Uiso 1 calc R . 
H21D H 0.2303(5) -0.5149(3) 0.2501(3) 0.088 Uiso 1 calc R . 
C22' C 0.3451(5) -0.5406(3) 0.2022(3) 0.063(2) Uani 1 d . . 
C23' C 0.3757(5) -0.5647(3) 0.1536(3) 0.067(2) Uani 1 d . . 
H23B H 0.3320(5) -0.5701(3) 0.1263(3) 0.081 Uiso 1 calc R . 
C24' C 0.4695(5) -0.5817(3) 0.1425(3) 0.068(2) Uani 1 d D . 
C25' C 0.5303(5) -0.5727(3) 0.1841(3) 0.063(2) Uani 1 d . . 
H25B H 0.5941(5) -0.5835(3) 0.1781(3) 0.076 Uiso 1 calc R . 
C26' C 0.5025(4) -0.5491(3) 0.2331(2) 0.0566(15) Uani 1 d . . 
C27' C 0.4081(5) -0.5338(3) 0.2426(2) 0.061(2) Uani 1 d . . 
O27' O 0.3789(4) -0.5106(2) 0.2921(2) 0.0781(13) Uani 1 d D . 
C28' C 0.5744(5) -0.5372(3) 0.2748(2) 0.063(2) Uani 1 d . . 
H28C H 0.5470(5) -0.5429(3) 0.3134(2) 0.076 Uiso 1 calc R . 
H28D H 0.6275(5) -0.5663(3) 0.2717(2) 0.076 Uiso 1 calc R . 
C29' C 0.6096(4) -0.4757(3) 0.2656(2) 0.059(2) Uani 1 d . . 
C30' C 0.6548(4) -0.4573(3) 0.2157(2) 0.060(2) Uani 1 d . . 
H30B H 0.6644(4) -0.4839(3) 0.1874(2) 0.072 Uiso 1 calc R . 
C31' C 0.6866(4) -0.4016(3) 0.2055(2) 0.063(2) Uani 1 d D . 
C32' C 0.6687(4) -0.3630(3) 0.2472(2) 0.060(2) Uani 1 d . . 
H32B H 0.6883(4) -0.3242(3) 0.2407(2) 0.073 Uiso 1 calc R . 
C33' C 0.6230(4) -0.3795(3) 0.2980(2) 0.0565(14) Uani 1 d . . 
C34' C 0.5951(4) -0.4366(3) 0.3064(2) 0.0536(14) Uani 1 d . . 
O34' O 0.5491(3) -0.4534(2) 0.35682(15) 0.0618(11) Uani 1 d . . 
C35' C 0.6051(5) -0.3372(3) 0.3435(2) 0.064(2) Uani 1 d . . 
H35C H 0.5548(5) -0.3513(3) 0.3696(2) 0.077 Uiso 1 calc R . 
H35D H 0.6614(5) -0.3368(3) 0.3654(2) 0.077 Uiso 1 calc R . 
C36' C 0.7039(6) -0.1385(4) 0.2646(3) 0.084(2) Uani 1 d . . 
C37' C 0.7915(8) -0.1712(5) 0.2447(6) 0.162(6) Uani 1 d U . 
H37D H 0.8094(8) -0.2028(5) 0.2732(6) 0.243 Uiso 1 calc R . 
H37E H 0.8412(8) -0.1440(5) 0.2387(6) 0.243 Uiso 1 calc R . 
H37F H 0.7807(8) -0.1879(5) 0.2094(6) 0.243 Uiso 1 calc R . 
C38' C 0.7265(8) -0.1117(5) 0.3179(4) 0.131(4) Uani 1 d . . 
H38D H 0.7446(8) -0.1429(5) 0.3466(4) 0.196 Uiso 1 calc R . 
H38E H 0.6720(8) -0.0889(5) 0.3315(4) 0.196 Uiso 1 calc R . 
H38F H 0.7776(8) -0.0858(5) 0.3098(4) 0.196 Uiso 1 calc R . 
C39' C 0.6765(9) -0.0901(5) 0.2210(4) 0.145(5) Uani 1 d . . 
H39D H 0.6197(9) -0.0690(5) 0.2339(4) 0.217 Uiso 1 calc R . 
H39E H 0.6656(9) -0.1068(5) 0.1856(4) 0.217 Uiso 1 calc R . 
H39F H 0.7261(9) -0.0629(5) 0.2149(4) 0.217 Uiso 1 calc R . 
C40' C 0.4012(5) -0.2180(3) 0.0660(3) 0.061(2) Uani 1 d . . 
C41' C 0.5034(5) -0.2378(4) 0.0702(4) 0.090(2) Uani 1 d . . 
H41D H 0.5094(5) -0.2799(4) 0.0820(4) 0.135 Uiso 1 calc R . 
H41E H 0.5315(5) -0.2160(4) 0.0979(4) 0.135 Uiso 1 calc R . 
H41F H 0.5351(5) -0.2303(4) 0.0335(4) 0.135 Uiso 1 calc R . 
C42' C 0.3615(7) -0.2500(4) 0.0200(3) 0.098(3) Uani 1 d . . 
H42D H 0.3669(7) -0.2924(4) 0.0302(3) 0.147 Uiso 1 calc R . 
H42E H 0.3959(7) -0.2410(4) -0.0156(3) 0.147 Uiso 1 calc R . 
H42F H 0.2962(7) -0.2371(4) 0.0158(3) 0.147 Uiso 1 calc R . 
C43' C 0.3908(5) -0.1526(3) 0.0477(3) 0.075(2) Uani 1 d . . 
H43D H 0.4157(5) -0.1304(3) 0.0763(3) 0.113 Uiso 1 calc R . 
H43E H 0.3252(5) -0.1407(3) 0.0432(3) 0.113 Uiso 1 calc R . 
H43F H 0.4249(5) -0.1446(3) 0.0118(3) 0.113 Uiso 1 calc R . 
C44' C 0.1490(6) -0.4284(3) 0.0204(3) 0.084(2) Uani 1 d . . 
C45' C 0.1882(9) -0.4845(4) -0.0012(4) 0.124(4) Uani 1 d . . 
H45D H 0.1765(9) -0.4841(4) -0.0413(4) 0.187 Uiso 1 calc R . 
H45E H 0.1589(9) -0.5177(4) 0.0194(4) 0.187 Uiso 1 calc R . 
H45F H 0.2551(9) -0.4884(4) 0.0041(4) 0.187 Uiso 1 calc R . 
C46' C 0.1887(8) -0.3765(4) -0.0153(4) 0.116(3) Uani 1 d . . 
H46D H 0.1632(8) -0.3397(4) -0.0013(4) 0.174 Uiso 1 calc R . 
H46E H 0.1723(8) -0.3777(4) -0.0545(4) 0.174 Uiso 1 calc R . 
H46F H 0.2562(8) -0.3789(4) -0.0130(4) 0.174 Uiso 1 calc R . 
C47' C 0.0436(7) -0.4220(6) 0.0111(5) 0.139(4) Uani 1 d . . 
H47D H 0.0177(7) -0.3853(6) 0.0252(5) 0.209 Uiso 1 calc R . 
H47E H 0.0138(7) -0.4552(6) 0.0314(5) 0.209 Uiso 1 calc R . 
H47F H 0.0327(7) -0.4214(6) -0.0291(5) 0.209 Uiso 1 calc R . 
C48' C 0.5048(6) -0.6045(4) 0.0877(3) 0.086(2) Uani 1 d D . 
C49' C 0.5646(11) -0.5555(6) 0.0556(4) 0.098(4) Uani 0.65 d PD 1 
H49D H 0.5257(11) -0.5192(6) 0.0485(4) 0.147 Uiso 0.65 calc PR 1 
H49E H 0.5890(11) -0.5689(6) 0.0197(4) 0.147 Uiso 0.65 calc PR 1 
H49F H 0.6161(11) -0.5480(6) 0.0787(4) 0.147 Uiso 0.65 calc PR 1 
C50' C 0.4291(10) -0.6131(10) 0.0475(6) 0.144(8) Uani 0.65 d PD 1 
H50D H 0.3900(10) -0.5767(10) 0.0419(6) 0.217 Uiso 0.65 calc PR 1 
H50E H 0.3912(10) -0.6448(10) 0.0635(6) 0.217 Uiso 0.65 calc PR 1 
H50F H 0.4572(10) -0.6232(10) 0.0114(6) 0.217 Uiso 0.65 calc PR 1 
C51' C 0.5668(13) -0.6592(7) 0.0978(6) 0.112(6) Uani 0.65 d PD 1 
H51D H 0.5888(13) -0.6731(7) 0.0617(6) 0.168 Uiso 0.65 calc PR 1 
H51E H 0.5323(13) -0.6897(7) 0.1192(6) 0.168 Uiso 0.65 calc PR 1 
H51F H 0.6199(13) -0.6506(7) 0.1191(6) 0.168 Uiso 0.65 calc PR 1 
C49B C 0.5053(25) -0.5565(12) 0.0423(10) 0.143(14) Uiso 0.35 d PD 2 
H49G H 0.4441(25) -0.5357(12) 0.0410(10) 0.214 Uiso 0.35 calc PR 2 
H49H H 0.5204(25) -0.5728(12) 0.0063(10) 0.214 Uiso 0.35 calc PR 2 
H49I H 0.5517(25) -0.5291(12) 0.0496(10) 0.214 Uiso 0.35 calc PR 2 
C50B C 0.4352(21) -0.6510(12) 0.0726(13) 0.128(13) Uiso 0.35 d PD 2 
H50G H 0.4341(21) -0.6832(12) 0.1024(13) 0.192 Uiso 0.35 calc PR 2 
H50H H 0.4555(21) -0.6666(12) 0.0369(13) 0.192 Uiso 0.35 calc PR 2 
H50I H 0.3730(21) -0.6320(12) 0.0691(13) 0.192 Uiso 0.35 calc PR 2 
C51B C 0.5962(17) -0.6392(14) 0.0931(15) 0.128(17) Uiso 0.35 d PD 2 
H51G H 0.5913(17) -0.6702(14) 0.1238(15) 0.192 Uiso 0.35 calc PR 2 
H51H H 0.6440(17) -0.6131(14) 0.1012(15) 0.192 Uiso 0.35 calc PR 2 
H51I H 0.6128(17) -0.6568(14) 0.0579(15) 0.192 Uiso 0.35 calc PR 2 
C52' C 0.7390(5) -0.3823(3) 0.1504(3) 0.076(2) Uani 1 d D . 
C53' C 0.7521(15) -0.3161(6) 0.1428(7) 0.099(7) Uani 0.50 d PD 1 
H53D H 0.6923(15) -0.2945(6) 0.1484(7) 0.149 Uiso 0.50 calc PR 1 
H53E H 0.7771(15) -0.3056(6) 0.1048(7) 0.149 Uiso 0.50 calc PR 1 
H53F H 0.7952(15) -0.3059(6) 0.1704(7) 0.149 Uiso 0.50 calc PR 1 
C54' C 0.6736(10) -0.3922(7) 0.0993(4) 0.084(5) Uani 0.50 d PD 1 
H54D H 0.6151(10) -0.3689(7) 0.1032(4) 0.125 Uiso 0.50 calc PR 1 
H54E H 0.6613(10) -0.4339(7) 0.1003(4) 0.125 Uiso 0.50 calc PR 1 
H54F H 0.7049(10) -0.3800(7) 0.0634(4) 0.125 Uiso 0.50 calc PR 1 
C55' C 0.8244(10) -0.4177(8) 0.1428(6) 0.091(5) Uani 0.50 d PD 1 
H55D H 0.8118(10) -0.4593(8) 0.1482(6) 0.136 Uiso 0.50 calc PR 1 
H55E H 0.8686(10) -0.4089(8) 0.1704(6) 0.136 Uiso 0.50 calc PR 1 
H55F H 0.8505(10) -0.4087(8) 0.1048(6) 0.136 Uiso 0.50 calc PR 1 
C53B C 0.6916(14) -0.3318(7) 0.1227(7) 0.106(7) Uani 0.50 d PD 2 
H53G H 0.6810(14) -0.3012(7) 0.1489(7) 0.159 Uiso 0.50 calc PR 2 
H53H H 0.6321(14) -0.3426(7) 0.1101(7) 0.159 Uiso 0.50 calc PR 2 
H53I H 0.7293(14) -0.3169(7) 0.0902(7) 0.159 Uiso 0.50 calc PR 2 
C54B C 0.7586(14) -0.4324(6) 0.1128(6) 0.097(5) Uani 0.50 d PD 2 
H54G H 0.7910(14) -0.4655(6) 0.1341(6) 0.146 Uiso 0.50 calc PR 2 
H54H H 0.7974(14) -0.4191(6) 0.0802(6) 0.146 Uiso 0.50 calc PR 2 
H54I H 0.7002(14) -0.4448(6) 0.1001(6) 0.146 Uiso 0.50 calc PR 2 
C55B C 0.8395(11) -0.3663(9) 0.1684(7) 0.113(6) Uani 0.50 d PD 2 
H55G H 0.8711(11) -0.4012(9) 0.1873(7) 0.169 Uiso 0.50 calc PR 2 
H55H H 0.8325(11) -0.3351(9) 0.1940(7) 0.169 Uiso 0.50 calc PR 2 
H55I H 0.8760(11) -0.3529(9) 0.1348(7) 0.169 Uiso 0.50 calc PR 2 
C56' C 0.3841(5) -0.2909(3) 0.3817(3) 0.067(2) Uani 1 d . . 
H56C H 0.3558(5) -0.2509(3) 0.3854(3) 0.080 Uiso 1 calc R . 
H56D H 0.4359(5) -0.2976(3) 0.4076(3) 0.080 Uiso 1 calc R . 
C57' C 0.3136(5) -0.3351(3) 0.3972(3) 0.074(2) Uani 1 d D . 
H57C H 0.3415(5) -0.3749(3) 0.3921(3) 0.088 Uiso 1 calc R . 
H57D H 0.2611(5) -0.3275(3) 0.3720(3) 0.088 Uiso 1 calc R . 
C58' C 0.2788(6) -0.3324(4) 0.4571(3) 0.094(3) Uani 1 d D . 
H58C H 0.2514(6) -0.2924(4) 0.4619(3) 0.113 Uiso 0.50 calc PR 1 
H58D H 0.3320(6) -0.3394(4) 0.4820(3) 0.113 Uiso 0.50 calc PR 1 
H58E H 0.3270(6) -0.3524(4) 0.4812(3) 0.113 Uiso 0.50 d PR 2 
H58F H 0.2750(6) -0.2906(4) 0.4649(3) 0.113 Uiso 0.50 d PR 2 
C59' C 0.2068(19) -0.3765(11) 0.4760(10) 0.116(5) Uani 0.50 d PDU 1 
H59B H 0.1498(19) -0.3638(11) 0.4551(10) 0.139 Uiso 0.50 calc PR 1 
C60' C 0.2329(18) -0.4379(9) 0.4629(10) 0.118(5) Uani 0.50 d PDU 1 
H60D H 0.1833(18) -0.4633(9) 0.4763(10) 0.177 Uiso 0.50 calc PR 1 
H60E H 0.2901(18) -0.4517(9) 0.4815(10) 0.177 Uiso 0.50 calc PR 1 
H60F H 0.2424(18) -0.4391(9) 0.4221(10) 0.177 Uiso 0.50 calc PR 1 
C61' C 0.1807(15) -0.3736(9) 0.5389(7) 0.122(5) Uani 0.50 d PDU 1 
H61D H 0.1640(15) -0.3329(9) 0.5464(7) 0.183 Uiso 0.50 calc PR 1 
H61E H 0.2336(15) -0.3886(9) 0.5614(7) 0.183 Uiso 0.50 calc PR 1 
H61F H 0.1281(15) -0.3977(9) 0.5491(7) 0.183 Uiso 0.50 calc PR 1 
C59B C 0.1911(18) -0.3604(10) 0.4756(11) 0.119(5) Uani 0.50 d PDU 2 
H59C H 0.1455(18) -0.3490(10) 0.4457(11) 0.143 Uiso 0.50 calc PR 2 
C60B C 0.1489(15) -0.3382(9) 0.5310(8) 0.126(5) Uani 0.50 d PDU 2 
H60G H 0.1408(15) -0.2953(9) 0.5270(8) 0.189 Uiso 0.50 calc PR 2 
H60H H 0.1904(15) -0.3505(9) 0.5617(8) 0.189 Uiso 0.50 calc PR 2 
H60I H 0.0887(15) -0.3548(9) 0.5395(8) 0.189 Uiso 0.50 calc PR 2 
C61B C 0.2046(18) -0.4253(9) 0.4799(10) 0.119(5) Uani 0.50 d PDU 2 
H61G H 0.1461(18) -0.4425(9) 0.4921(10) 0.178 Uiso 0.50 calc PR 2 
H61H H 0.2516(18) -0.4380(9) 0.5074(10) 0.178 Uiso 0.50 calc PR 2 
H61I H 0.2249(18) -0.4383(9) 0.4432(10) 0.178 Uiso 0.50 calc PR 2 
C62' C 0.1229(5) -0.2004(4) 0.2774(3) 0.083(2) Uani 1 d D . 
H62C H 0.0907(5) -0.1987(4) 0.2416(3) 0.100 Uiso 0.60 calc PR 1 
H62D H 0.1505(5) -0.1622(4) 0.2790(3) 0.100 Uiso 0.60 calc PR 1 
H62E H 0.0734(5) -0.2076(4) 0.2540(3) 0.100 Uiso 0.40 d PR 2 
H62F H 0.1435(5) -0.1617(4) 0.2681(3) 0.100 Uiso 0.40 d PR 2 
C63' C 0.0533(9) -0.2069(6) 0.3236(5) 0.078(4) Uani 0.60 d PD 1 
H63C H 0.0029(9) -0.1762(6) 0.3167(5) 0.094 Uiso 0.60 calc PR 1 
H63D H 0.0265(9) -0.2454(6) 0.3226(5) 0.094 Uiso 0.60 calc PR 1 
C64' C 0.0855(10) -0.2030(7) 0.3803(5) 0.089(4) Uani 0.60 d PD 1 
H64C H 0.1072(10) -0.1632(7) 0.3819(5) 0.107 Uiso 0.60 calc PR 1 
H64D H 0.1400(10) -0.2310(7) 0.3854(5) 0.107 Uiso 0.60 calc PR 1 
C65' C 0.0191(11) -0.2147(10) 0.4299(6) 0.114(6) Uani 0.60 d PD 1 
H65C H 0.0080(11) -0.2573(10) 0.4298(6) 0.137 Uiso 0.60 calc PR 1 
C66' C -0.0755(14) -0.1847(13) 0.4263(10) 0.196(13) Uani 0.60 d PDU 1 
H66G H -0.1001(14) -0.1890(13) 0.3894(10) 0.295 Uiso 0.60 calc PR 1 
H66H H -0.0721(14) -0.1429(13) 0.4313(10) 0.295 Uiso 0.60 calc PR 1 
H66I H -0.1165(14) -0.2025(13) 0.4558(10) 0.295 Uiso 0.60 calc PR 1 
C67' C 0.0612(14) -0.2103(12) 0.4842(6) 0.166(10) Uani 0.60 d PD 1 
H67G H 0.1227(14) -0.2306(12) 0.4842(6) 0.250 Uiso 0.60 calc PR 1 
H67H H 0.0222(14) -0.2284(12) 0.5145(6) 0.250 Uiso 0.60 calc PR 1 
H67I H 0.0667(14) -0.1689(12) 0.4900(6) 0.250 Uiso 0.60 calc PR 1 
C63B C 0.1033(19) -0.2136(13) 0.3459(9) 0.117(8) Uiso 0.40 d PDU 2 
H63E H 0.0960(19) -0.2559(13) 0.3565(9) 0.140 Uiso 0.40 calc PR 2 
H63F H 0.1536(19) -0.2002(13) 0.3675(9) 0.140 Uiso 0.40 calc PR 2 
C64B C 0.0151(16) -0.1782(12) 0.3549(8) 0.122(7) Uiso 0.40 d PDU 2 
H64E H -0.0336(16) -0.1944(12) 0.3342(8) 0.146 Uiso 0.40 calc PR 2 
H64F H 0.0230(16) -0.1376(12) 0.3383(8) 0.146 Uiso 0.40 calc PR 2 
C65B C -0.0177(22) -0.1758(14) 0.4154(11) 0.156(9) Uiso 0.40 d PDU 2 
H65D H -0.0638(22) -0.1415(14) 0.4158(11) 0.187 Uiso 0.40 calc PR 2 
C66B C 0.0533(22) -0.1648(14) 0.4556(12) 0.145(7) Uiso 0.40 d PDU 2 
H66J H 0.0848(22) -0.1295(14) 0.4418(12) 0.218 Uiso 0.40 calc PR 2 
H66K H 0.0985(22) -0.1984(14) 0.4590(12) 0.218 Uiso 0.40 calc PR 2 
H66L H 0.0235(22) -0.1592(14) 0.4924(12) 0.218 Uiso 0.40 calc PR 2 
C67B C -0.0715(23) -0.2284(14) 0.4308(13) 0.151(7) Uiso 0.40 d PDU 2 
H67J H -0.1163(23) -0.2319(14) 0.4018(13) 0.227 Uiso 0.40 calc PR 2 
H67K H -0.1045(23) -0.2244(14) 0.4670(13) 0.227 Uiso 0.40 calc PR 2 
H67L H -0.0293(23) -0.2636(14) 0.4336(13) 0.227 Uiso 0.40 calc PR 2 
C68' C 0.1072(9) -0.4242(5) 0.2820(5) 0.078(3) Uani 0.65 d PD 1 
H68E H 0.0552(9) -0.4130(5) 0.2569(5) 0.093 Uiso 0.65 calc PR 1 
H68F H 0.1082(9) -0.4670(5) 0.2919(5) 0.093 Uiso 0.65 calc PR 1 
C69' C 0.0954(9) -0.3928(6) 0.3330(5) 0.089(4) Uani 0.65 d PD 1 
H69E H 0.0789(9) -0.3507(6) 0.3230(5) 0.106 Uiso 0.65 calc PR 1 
H69F H 0.1537(9) -0.3961(6) 0.3535(5) 0.106 Uiso 0.65 calc PR 1 
C70' C 0.0170(10) -0.4206(11) 0.3706(8) 0.133(9) Uani 0.65 d PD 1 
H70E H 0.0281(10) -0.4638(11) 0.3726(8) 0.159 Uiso 0.65 calc PR 1 
H70F H 0.0216(10) -0.4085(11) 0.4091(8) 0.159 Uiso 0.65 calc PR 1 
C71' C -0.0747(10) -0.4062(9) 0.3531(10) 0.155(9) Uani 0.65 d PDU 1 
H71C H -0.0786(10) -0.4273(9) 0.3185(10) 0.186 Uiso 0.65 calc PR 1 
C72' C -0.1061(12) -0.3452(7) 0.3353(10) 0.168(9) Uani 0.65 d PDU 1 
H72G H -0.1709(12) -0.3439(7) 0.3248(10) 0.252 Uiso 0.65 calc PR 1 
H72H H -0.0679(12) -0.3307(7) 0.3028(10) 0.252 Uiso 0.65 calc PR 1 
H72I H -0.1004(12) -0.3205(7) 0.3662(10) 0.252 Uiso 0.65 calc PR 1 
C73' C -0.1466(11) -0.4348(9) 0.3947(11) 0.179(10) Uani 0.65 d PDU 1 
H73G H -0.2090(11) -0.4241(9) 0.3815(11) 0.268 Uiso 0.65 calc PR 1 
H73H H -0.1408(11) -0.4210(9) 0.4320(11) 0.268 Uiso 0.65 calc PR 1 
H73I H -0.1355(11) -0.4776(9) 0.3970(11) 0.268 Uiso 0.65 calc PR 1 
C68B C 0.1483(19) -0.4321(13) 0.2996(10) 0.100(8) Uiso 0.35 d PDU 2 
H68G H 0.1874(19) -0.4348(13) 0.3328(10) 0.120 Uiso 0.35 calc PR 2 
H68H H 0.1312(19) -0.4721(13) 0.2934(10) 0.120 Uiso 0.35 calc PR 2 
C69B C 0.0628(18) -0.3935(15) 0.3097(13) 0.120(8) Uiso 0.35 d PDU 2 
H69G H 0.0174(18) -0.3983(15) 0.2809(13) 0.144 Uiso 0.35 calc PR 2 
H69H H 0.0785(18) -0.3519(15) 0.3065(13) 0.144 Uiso 0.35 calc PR 2 
C70B C 0.0204(18) -0.4099(21) 0.3686(13) 0.122(10) Uiso 0.35 d PDU 2 
H70G H 0.0634(18) -0.4376(21) 0.3903(13) 0.147 Uiso 0.35 calc PR 2 
H70H H 0.0088(18) -0.3743(21) 0.3892(13) 0.147 Uiso 0.35 calc PR 2 
C71B C -0.0670(18) -0.4372(14) 0.3621(12) 0.111(8) Uiso 0.35 d PDU 2 
H71D H -0.0489(18) -0.4722(14) 0.3410(12) 0.134 Uiso 0.35 calc PR 2 
C72B C -0.1330(21) -0.4009(14) 0.3254(12) 0.126(7) Uiso 0.35 d PDU 2 
H72J H -0.1894(21) -0.4218(14) 0.3230(12) 0.189 Uiso 0.35 calc PR 2 
H72K H -0.1044(21) -0.3937(14) 0.2878(12) 0.189 Uiso 0.35 calc PR 2 
H72L H -0.1486(21) -0.3634(14) 0.3414(12) 0.189 Uiso 0.35 calc PR 2 
C73B C -0.1119(22) -0.4619(14) 0.4152(12) 0.117(7) Uiso 0.35 d PDU 2 
H73J H -0.1693(22) -0.4791(14) 0.4069(12) 0.175 Uiso 0.35 calc PR 2 
H73K H -0.1259(22) -0.4306(14) 0.4402(12) 0.175 Uiso 0.35 calc PR 2 
H73L H -0.0700(22) -0.4922(14) 0.4336(12) 0.175 Uiso 0.35 calc PR 2 
C74' C 0.3630(8) -0.5546(5) 0.3364(4) 0.137(5) Uani 1 d D . 
H74C H 0.4235(8) -0.5706(5) 0.3505(4) 0.164 Uiso 0.55 calc PR 1 
H74D H 0.3330(8) -0.5870(5) 0.3210(4) 0.164 Uiso 0.55 calc PR 1 
H74E H 0.3951(8) -0.5440(5) 0.3680(4) 0.164 Uiso 0.45 d PR 2 
H74F H 0.3931(8) -0.5904(5) 0.3251(4) 0.164 Uiso 0.45 d PR 2 
C75' C 0.3068(10) -0.5354(6) 0.3829(5) 0.086(4) Uiso 0.55 d PD 1 
H75E H 0.2503(10) -0.5147(6) 0.3674(5) 0.103 Uiso 0.55 calc PR 1 
H75H H 0.3409(10) -0.5059(6) 0.4002(5) 0.103 Uiso 0.55 calc PR 1 
C76' C 0.2773(11) -0.5784(7) 0.4283(6) 0.092(4) Uiso 0.55 d PD 1 
H76E H 0.2490(11) -0.5557(7) 0.4587(6) 0.110 Uiso 0.55 calc PR 1 
H76F H 0.3344(11) -0.5990(7) 0.4433(6) 0.110 Uiso 0.55 calc PR 1 
C77' C 0.2128(16) -0.6245(9) 0.4197(10) 0.126(8) Uiso 0.55 d PD 1 
H77C H 0.2337(16) -0.6461(9) 0.3863(10) 0.151 Uiso 0.55 calc PR 1 
C78' C 0.1134(18) -0.6007(18) 0.4144(18) 0.244(23) Uiso 0.55 d PD 1 
H78G H 0.0743(18) -0.6329(18) 0.4088(18) 0.366 Uiso 0.55 calc PR 1 
H78H H 0.1091(18) -0.5713(18) 0.3822(18) 0.366 Uiso 0.55 calc PR 1 
H78I H 0.0925(18) -0.5827(18) 0.4487(18) 0.366 Uiso 0.55 calc PR 1 
C79' C 0.2143(18) -0.6679(10) 0.4758(10) 0.156(10) Uiso 0.55 d PD 1 
H79G H 0.1728(18) -0.6994(10) 0.4724(10) 0.234 Uiso 0.55 calc PR 1 
H79H H 0.1938(18) -0.6460(10) 0.5079(10) 0.234 Uiso 0.55 calc PR 1 
H79I H 0.2774(18) -0.6849(10) 0.4813(10) 0.234 Uiso 0.55 calc PR 1 
C75B C 0.2806(10) -0.5670(7) 0.3560(6) 0.076(4) Uiso 0.45 d PD 2 
H75F H 0.2500(10) -0.5868(7) 0.3272(6) 0.091 Uiso 0.45 calc PR 2 
H75G H 0.2442(10) -0.5297(7) 0.3613(6) 0.091 Uiso 0.45 calc PR 2 
C76B C 0.2769(12) -0.6064(9) 0.4121(7) 0.090(5) Uiso 0.45 d PD 2 
H76G H 0.3275(12) -0.6376(9) 0.4129(7) 0.108 Uiso 0.45 calc PR 2 
H76H H 0.2820(12) -0.5829(9) 0.4446(7) 0.108 Uiso 0.45 calc PR 2 
C77B C 0.1837(15) -0.6323(10) 0.4132(11) 0.109(8) Uiso 0.45 d PD 2 
H77D H 0.1898(15) -0.6591(10) 0.3822(11) 0.130 Uiso 0.45 calc PR 2 
C78B C 0.1690(16) -0.6717(9) 0.4630(9) 0.102(6) Uiso 0.45 d PD 2 
H78J H 0.2250(16) -0.6971(9) 0.4698(9) 0.153 Uiso 0.45 calc PR 2 
H78K H 0.1172(16) -0.6958(9) 0.4576(9) 0.153 Uiso 0.45 calc PR 2 
H78L H 0.1547(16) -0.6488(9) 0.4954(9) 0.153 Uiso 0.45 calc PR 2 
C79B C 0.1062(15) -0.5908(12) 0.3967(14) 0.125(9) Uiso 0.45 d PD 2 
H79J H 0.1242(15) -0.5667(12) 0.3626(14) 0.187 Uiso 0.45 calc PR 2 
H79K H 0.0901(15) -0.5655(12) 0.4271(14) 0.187 Uiso 0.45 calc PR 2 
H79L H 0.0526(15) -0.6126(12) 0.3893(14) 0.187 Uiso 0.45 calc PR 2 
C80' C 0.6126(5) -0.4750(3) 0.4001(2) 0.074(2) Uani 1 d . . 
H80C H 0.6568(5) -0.4450(3) 0.4056(2) 0.089 Uiso 1 calc R . 
H80D H 0.6481(5) -0.5109(3) 0.3892(2) 0.089 Uiso 1 calc R . 
C81' C 0.5568(5) -0.4881(3) 0.4520(2) 0.062(2) Uani 1 d . . 
C82' C 0.5315(6) -0.5442(3) 0.4676(3) 0.081(2) Uani 1 d . . 
H82B H 0.5524(6) -0.5753(3) 0.4456(3) 0.097 Uiso 1 calc R . 
C83' C 0.5243(6) -0.4444(3) 0.4846(3) 0.079(2) Uani 1 d . . 
H83B H 0.5404(6) -0.4053(3) 0.4742(3) 0.095 Uiso 1 calc R . 
N84' N 0.4217(7) -0.4008(4) 0.1014(4) 0.129(3) Uani 1 d . . 
C85' C 0.4215(6) -0.3910(3) 0.1476(4) 0.087(2) Uani 1 d . . 
C86' C 0.4184(5) -0.3760(3) 0.2044(3) 0.078(2) Uani 1 d . . 
H86D H 0.4813(5) -0.3779(3) 0.2182(3) 0.117 Uiso 1 d R . 
H86E H 0.3814(5) -0.4037(3) 0.2278(3) 0.117 Uiso 1 d R . 
H86F H 0.3904(5) -0.3361(3) 0.2063(3) 0.117 Uiso 1 d 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 C2 1.381(8) . ? 
C1 C6 1.411(8) . ? 
C1 C35 1.516(7) . ? 
C2 C3 1.400(8) . ? 
C3 C4 1.389(8) . ? 
C3 C36 1.525(8) . ? 
C4 C5 1.390(7) . ? 
C5 C6 1.384(8) . ? 
C5 C7 1.534(8) . ? 
C6 O6 1.395(6) . ? 
O6 C56 1.431(6) . ? 
C7 C8 1.523(7) . ? 
C8 C13 1.386(7) . ? 
C8 C9 1.398(7) . ? 
C9 C10 1.393(7) . ? 
C10 C11 1.386(8) . ? 
C10 C40 1.539(7) . ? 
C11 C12 1.392(7) . ? 
C12 C13 1.392(7) . ? 
C12 C14 1.522(8) . ? 
C13 O13 1.398(6) . ? 
O13 C62 1.435(7) . ? 
C14 C15 1.533(8) . ? 
C15 C16 1.392(7) . ? 
C15 C20 1.393(8) . ? 
C16 C17 1.379(8) . ? 
C17 C18 1.389(9) . ? 
C17 C44 1.540(8) . ? 
C18 C19 1.387(8) . ? 
C19 C20 1.395(8) . ? 
C19 C21 1.519(8) . ? 
C20 O20 1.393(6) . ? 
O20 C68 1.427(8) . ? 
C21 C22 1.516(9) . ? 
C22 C27 1.394(8) . ? 
C22 C23 1.401(8) . ? 
C23 C24 1.381(9) . ? 
C24 C25 1.396(8) . ? 
C24 C48 1.534(9) . ? 
C25 C26 1.396(8) . ? 
C26 C27 1.384(9) . ? 
C26 C28 1.510(8) . ? 
C27 O27 1.387(7) . ? 
O27 C74 1.446(8) . ? 
C28 C29 1.522(8) . ? 
C29 C34 1.384(8) . ? 
C29 C30 1.389(7) . ? 
C30 C31 1.388(8) . ? 
C31 C32 1.388(8) . ? 
C31 C52 1.541(7) . ? 
C32 C33 1.384(7) . ? 
C33 C34 1.389(7) . ? 
C33 C35 1.523(7) . ? 
C34 O34 1.406(6) . ? 
O34 C80 1.432(6) . ? 
C36 C39 1.516(10) . ? 
C36 C38 1.517(9) . ? 
C36 C37 1.520(9) . ? 
C40 C41 1.516(9) . ? 
C40 C42 1.517(9) . ? 
C40 C43 1.538(9) . ? 
C44 C45 1.521(10) . ? 
C44 C47 1.530(9) . ? 
C44 C46 1.545(10) . ? 
C48 C49 1.514(11) . ? 
C48 C50 1.516(11) . ? 
C48 C51 1.522(12) . ? 
C52 C54 1.510(11) . ? 
C52 C55 1.513(11) . ? 
C52 C53 1.526(10) . ? 
C56 C57 1.491(8) . ? 
C57 C58 1.526(10) . ? 
C58 C59 1.522(12) . ? 
C59 C61 1.522(14) . ? 
C59 C60 1.527(11) . ? 
C62 C63 1.499(9) . ? 
C63 C64 1.495(9) . ? 
C64 C65 1.516(10) . ? 
C65 C66 1.455(12) . ? 
C65 C67A 1.56(2) . ? 
C65 C67 1.578(13) . ? 
C65 C66A 1.63(2) . ? 
C68 C69A 1.47(2) . ? 
C68 C69 1.564(12) . ? 
C69 C70 1.51(2) . ? 
C70 C71 1.489(15) . ? 
C71 C72 1.47(2) . ? 
C71 C73 1.50(2) . ? 
C69A C70A 1.45(2) . ? 
C70A C71A 1.54(2) . ? 
C71A C72A 1.50(2) . ? 
C71A C73A 1.53(2) . ? 
C74 C75 1.502(12) . ? 
C75 C76A 1.49(2) . ? 
C75 C76 1.626(14) . ? 
C76 C77 1.44(2) . ? 
C77 C79 1.52(2) . ? 
C77 C78 1.58(2) . ? 
C76A C77A 1.53(3) . ? 
C77A C79A 1.51(3) . ? 
C77A C78A 1.53(3) . ? 
C80 C81 1.490(7) . ? 
C81 C83 1.352(8) . ? 
C81 C82 1.359(9) . ? 
C82 C83 1.392(9) 2_556 ? 
C83 C82 1.392(9) 2_556 ? 
N84 C85 1.139(10) . ? 
C85 C86 1.436(10) . ? 
C1' C2' 1.392(9) . ? 
C1' C6' 1.393(9) . ? 
C1' C35' 1.512(9) . ? 
C2' C3' 1.380(9) . ? 
C3' C4' 1.381(10) . ? 
C3' C36' 1.548(9) . ? 
C4' C5' 1.400(9) . ? 
C5' C6' 1.384(8) . ? 
C5' C7' 1.512(10) . ? 
C6' O6' 1.381(7) . ? 
O6' C56' 1.438(7) . ? 
C7' C8' 1.517(9) . ? 
C8' C9' 1.384(8) . ? 
C8' C13' 1.396(9) . ? 
C9' C10' 1.384(8) . ? 
C10' C11' 1.398(8) . ? 
C10' C40' 1.531(8) . ? 
C11' C12' 1.388(8) . ? 
C12' C13' 1.392(9) . ? 
C12' C14' 1.528(9) . ? 
C13' O13' 1.384(7) . ? 
O13' C62' 1.442(9) . ? 
C14' C15' 1.516(9) . ? 
C15' C16' 1.387(10) . ? 
C15' C20' 1.392(9) . ? 
C16' C17' 1.386(10) . ? 
C17' C18' 1.396(9) . ? 
C17' C44' 1.512(10) . ? 
C18' C19' 1.379(9) . ? 
C19' C20' 1.390(9) . ? 
C19' C21' 1.519(9) . ? 
C20' O20' 1.377(8) . ? 
O20' C68B 1.39(2) . ? 
O20' C68' 1.501(10) . ? 
C21' C22' 1.527(10) . ? 
C22' C23' 1.374(9) . ? 
C22' C27' 1.383(9) . ? 
C23' C24' 1.411(10) . ? 
C24' C25' 1.393(9) . ? 
C24' C48' 1.509(10) . ? 
C25' C26' 1.369(9) . ? 
C26' C27' 1.405(9) . ? 
C26' C28' 1.526(8) . ? 
C27' O27' 1.376(8) . ? 
O27' C74' 1.418(9) . ? 
C28' C29' 1.525(8) . ? 
C29' C34' 1.381(9) . ? 
C29' C30' 1.381(8) . ? 
C30' C31' 1.382(9) . ? 
C31' C32' 1.396(9) . ? 
C31' C52' 1.536(8) . ? 
C32' C33' 1.393(8) . ? 
C33' C34' 1.390(8) . ? 
C33' C35' 1.523(9) . ? 
C34' O34' 1.389(6) . ? 
O34' C80' 1.448(7) . ? 
C36' C39' 1.501(13) . ? 
C36' C37' 1.512(13) . ? 
C36' C38' 1.520(12) . ? 
C40' C43' 1.525(9) . ? 
C40' C42' 1.526(10) . ? 
C40' C41' 1.527(10) . ? 
C44' C45' 1.497(12) . ? 
C44' C46' 1.530(12) . ? 
C44' C47' 1.549(12) . ? 
C48' C49B 1.48(2) . ? 
C48' C51' 1.505(14) . ? 
C48' C51B 1.51(2) . ? 
C48' C50' 1.522(13) . ? 
C48' C49' 1.588(13) . ? 
C48' C50B 1.59(2) . ? 
C52' C53B 1.434(14) . ? 
C52' C55' 1.449(14) . ? 
C52' C54B 1.524(14) . ? 
C52' C53' 1.535(14) . ? 
C52' C55B 1.61(2) . ? 
C52' C54' 1.620(13) . ? 
C56' C57' 1.497(9) . ? 
C57' C58' 1.502(10) . ? 
C58' C59B 1.49(2) . ? 
C58' C59' 1.53(2) . ? 
C59' C60' 1.49(2) . ? 
C59' C61' 1.54(2) . ? 
C59B C61B 1.48(2) . ? 
C59B C60B 1.55(2) . ? 
C62' C63' 1.468(11) . ? 
C62' C63B 1.65(2) . ? 
C63' C64' 1.46(2) . ? 
C64' C65' 1.51(2) . ? 
C65' C67' 1.47(2) . ? 
C65' C66' 1.50(2) . ? 
C63B C64B 1.49(2) . ? 
C64B C65B 1.51(2) . ? 
C65B C66B 1.49(3) . ? 
C65B C67B 1.49(3) . ? 
C68' C69' 1.469(14) . ? 
C69' C70' 1.552(14) . ? 
C70' C71' 1.42(2) . ? 
C71' C72' 1.47(2) . ? 
C71' C73' 1.55(2) . ? 
C68B C69B 1.50(2) . ? 
C69B C70B 1.54(2) . ? 
C70B C71B 1.47(3) . ? 
C71B C73B 1.48(2) . ? 
C71B C72B 1.49(2) . ? 
C74' C75B 1.303(15) . ? 
C74' C75' 1.432(14) . ? 
C75' C76' 1.47(2) . ? 
C76' C77' 1.49(2) . ? 
C77' C78' 1.51(2) . ? 
C77' C79' 1.60(2) . ? 
C75B C76B 1.55(2) . ? 
C76B C77B 1.51(2) . ? 
C77B C78B 1.44(2) . ? 
C77B C79B 1.47(2) . ? 
C80' C81' 1.472(9) . ? 
C81' C83' 1.370(9) . ? 
C81' C82' 1.375(9) . ? 
C82' C83' 1.387(10) 2_646 ? 
C83' C82' 1.387(10) 2_646 ? 
N84' C85' 1.145(11) . ? 
C85' C86' 1.428(11) . ? 
  
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 
C2 C1 C6 117.7(5) . . ? 
C2 C1 C35 121.0(5) . . ? 
C6 C1 C35 121.3(5) . . ? 
C1 C2 C3 123.0(5) . . ? 
C4 C3 C2 116.7(5) . . ? 
C4 C3 C36 122.1(5) . . ? 
C2 C3 C36 121.1(5) . . ? 
C3 C4 C5 122.9(5) . . ? 
C6 C5 C4 118.3(5) . . ? 
C6 C5 C7 121.6(5) . . ? 
C4 C5 C7 120.1(5) . . ? 
C5 C6 O6 120.2(5) . . ? 
C5 C6 C1 121.4(5) . . ? 
O6 C6 C1 118.4(5) . . ? 
C6 O6 C56 112.5(4) . . ? 
C8 C7 C5 114.3(4) . . ? 
C13 C8 C9 117.4(5) . . ? 
C13 C8 C7 121.5(5) . . ? 
C9 C8 C7 121.1(5) . . ? 
C10 C9 C8 123.1(5) . . ? 
C11 C10 C9 116.8(5) . . ? 
C11 C10 C40 121.1(5) . . ? 
C9 C10 C40 122.0(5) . . ? 
C10 C11 C12 122.5(5) . . ? 
C11 C12 C13 118.2(5) . . ? 
C11 C12 C14 120.5(5) . . ? 
C13 C12 C14 121.1(5) . . ? 
C8 C13 C12 121.9(5) . . ? 
C8 C13 O13 119.8(4) . . ? 
C12 C13 O13 118.3(5) . . ? 
C13 O13 C62 112.5(4) . . ? 
C12 C14 C15 111.3(4) . . ? 
C16 C15 C20 118.2(5) . . ? 
C16 C15 C14 119.4(5) . . ? 
C20 C15 C14 122.5(5) . . ? 
C17 C16 C15 122.1(6) . . ? 
C16 C17 C18 117.8(5) . . ? 
C16 C17 C44 123.3(6) . . ? 
C18 C17 C44 118.8(6) . . ? 
C19 C18 C17 122.6(6) . . ? 
C18 C19 C20 117.6(6) . . ? 
C18 C19 C21 120.1(6) . . ? 
C20 C19 C21 122.3(5) . . ? 
C15 C20 O20 119.8(5) . . ? 
C15 C20 C19 121.6(5) . . ? 
O20 C20 C19 118.6(5) . . ? 
C20 O20 C68 112.3(4) . . ? 
C22 C21 C19 112.2(5) . . ? 
C27 C22 C23 117.3(6) . . ? 
C27 C22 C21 121.3(5) . . ? 
C23 C22 C21 121.2(5) . . ? 
C24 C23 C22 123.2(6) . . ? 
C23 C24 C25 117.0(6) . . ? 
C23 C24 C48 123.0(5) . . ? 
C25 C24 C48 119.9(6) . . ? 
C26 C25 C24 122.2(6) . . ? 
C27 C26 C25 118.4(5) . . ? 
C27 C26 C28 121.5(5) . . ? 
C25 C26 C28 120.1(6) . . ? 
C26 C27 O27 119.6(5) . . ? 
C26 C27 C22 121.9(5) . . ? 
O27 C27 C22 118.5(6) . . ? 
C27 O27 C74 113.2(5) . . ? 
C26 C28 C29 113.3(4) . . ? 
C34 C29 C30 117.8(5) . . ? 
C34 C29 C28 121.0(5) . . ? 
C30 C29 C28 121.2(5) . . ? 
C31 C30 C29 122.9(5) . . ? 
C30 C31 C32 116.7(5) . . ? 
C30 C31 C52 122.5(5) . . ? 
C32 C31 C52 120.8(5) . . ? 
C33 C32 C31 122.6(5) . . ? 
C32 C33 C34 118.3(5) . . ? 
C32 C33 C35 120.4(5) . . ? 
C34 C33 C35 121.3(4) . . ? 
C29 C34 C33 121.6(4) . . ? 
C29 C34 O34 119.5(5) . . ? 
C33 C34 O34 118.9(4) . . ? 
C34 O34 C80 110.4(4) . . ? 
C1 C35 C33 114.3(4) . . ? 
C39 C36 C38 107.4(7) . . ? 
C39 C36 C37 108.1(6) . . ? 
C38 C36 C37 109.5(6) . . ? 
C39 C36 C3 112.8(5) . . ? 
C38 C36 C3 111.2(5) . . ? 
C37 C36 C3 107.7(6) . . ? 
C41 C40 C42 106.7(6) . . ? 
C41 C40 C43 109.1(6) . . ? 
C42 C40 C43 108.7(7) . . ? 
C41 C40 C10 109.7(5) . . ? 
C42 C40 C10 112.1(5) . . ? 
C43 C40 C10 110.3(5) . . ? 
C45 C44 C47 111.2(6) . . ? 
C45 C44 C17 110.0(5) . . ? 
C47 C44 C17 107.7(5) . . ? 
C45 C44 C46 108.4(6) . . ? 
C47 C44 C46 108.4(6) . . ? 
C17 C44 C46 111.1(6) . . ? 
C49 C48 C50 109.6(7) . . ? 
C49 C48 C51 108.4(8) . . ? 
C50 C48 C51 107.5(8) . . ? 
C49 C48 C24 109.7(6) . . ? 
C50 C48 C24 111.9(6) . . ? 
C51 C48 C24 109.6(6) . . ? 
C54 C52 C55 108.8(8) . . ? 
C54 C52 C53 107.1(7) . . ? 
C55 C52 C53 110.1(7) . . ? 
C54 C52 C31 112.4(6) . . ? 
C55 C52 C31 107.5(5) . . ? 
C53 C52 C31 110.9(5) . . ? 
O6 C56 C57 110.4(5) . . ? 
C56 C57 C58 113.5(6) . . ? 
C59 C58 C57 116.0(7) . . ? 
C61 C59 C58 113.0(9) . . ? 
C61 C59 C60 109.7(9) . . ? 
C58 C59 C60 110.1(8) . . ? 
O13 C62 C63 108.9(5) . . ? 
C64 C63 C62 112.0(6) . . ? 
C63 C64 C65 117.7(7) . . ? 
C66 C65 C64 113.8(9) . . ? 
C64 C65 C67A 110.1(13) . . ? 
C66 C65 C67 108.5(10) . . ? 
C64 C65 C67 106.9(7) . . ? 
C64 C65 C66A 99.0(11) . . ? 
C67A C65 C66A 102.0(14) . . ? 
O20 C68 C69A 116.1(18) . . ? 
O20 C68 C69 104.5(7) . . ? 
C70 C69 C68 109.7(11) . . ? 
C71 C70 C69 116.7(12) . . ? 
C72 C71 C70 113.7(15) . . ? 
C72 C71 C73 113.9(16) . . ? 
C70 C71 C73 111.9(14) . . ? 
C70A C69A C68 109.7(22) . . ? 
C69A C70A C71A 116.7(21) . . ? 
C72A C71A C73A 110.3(21) . . ? 
C72A C71A C70A 111.2(21) . . ? 
C73A C71A C70A 106.6(20) . . ? 
O27 C74 C75 108.3(7) . . ? 
C76A C75 C74 114.9(14) . . ? 
C74 C75 C76 109.6(9) . . ? 
C77 C76 C75 114.5(12) . . ? 
C76 C77 C79 114.0(16) . . ? 
C76 C77 C78 114.9(14) . . ? 
C79 C77 C78 105.6(12) . . ? 
C75 C76A C77A 107.9(18) . . ? 
C79A C77A C76A 111.5(27) . . ? 
C79A C77A C78A 109.5(26) . . ? 
C76A C77A C78A 108.5(24) . . ? 
O34 C80 C81 110.9(4) . . ? 
C83 C81 C82 117.3(5) . . ? 
C83 C81 C80 120.2(5) . . ? 
C82 C81 C80 122.5(5) . . ? 
C81 C82 C83 121.4(6) . 2_556 ? 
C81 C83 C82 121.3(6) . 2_556 ? 
N84 C85 C86 178.9(9) . . ? 
C2' C1' C6' 118.0(6) . . ? 
C2' C1' C35' 120.4(6) . . ? 
C6' C1' C35' 121.5(5) . . ? 
C3' C2' C1' 122.1(7) . . ? 
C2' C3' C4' 118.3(6) . . ? 
C2' C3' C36' 119.3(7) . . ? 
C4' C3' C36' 122.4(7) . . ? 
C3' C4' C5' 121.9(6) . . ? 
C6' C5' C4' 118.0(6) . . ? 
C6' C5' C7' 120.9(6) . . ? 
C4' C5' C7' 121.0(6) . . ? 
O6' C6' C5' 119.7(6) . . ? 
O6' C6' C1' 118.6(5) . . ? 
C5' C6' C1' 121.7(5) . . ? 
C6' O6' C56' 112.2(4) . . ? 
C5' C7' C8' 112.8(6) . . ? 
C9' C8' C13' 118.6(6) . . ? 
C9' C8' C7' 120.3(6) . . ? 
C13' C8' C7' 121.0(6) . . ? 
C8' C9' C10' 123.5(6) . . ? 
C9' C10' C11' 116.1(5) . . ? 
C9' C10' C40' 121.3(5) . . ? 
C11' C10' C40' 122.6(5) . . ? 
C12' C11' C10' 122.7(6) . . ? 
C11' C12' C13' 118.9(6) . . ? 
C11' C12' C14' 120.1(6) . . ? 
C13' C12' C14' 120.9(6) . . ? 
O13' C13' C12' 120.1(6) . . ? 
O13' C13' C8' 119.8(6) . . ? 
C12' C13' C8' 120.0(5) . . ? 
C13' O13' C62' 112.7(5) . . ? 
C15' C14' C12' 113.1(6) . . ? 
C16' C15' C20' 118.4(6) . . ? 
C16' C15' C14' 119.6(6) . . ? 
C20' C15' C14' 121.9(7) . . ? 
C17' C16' C15' 122.7(6) . . ? 
C16' C17' C18' 117.0(7) . . ? 
C16' C17' C44' 120.7(6) . . ? 
C18' C17' C44' 122.3(7) . . ? 
C19' C18' C17' 122.2(7) . . ? 
C18' C19' C20' 119.0(6) . . ? 
C18' C19' C21' 119.5(6) . . ? 
C20' C19' C21' 121.5(6) . . ? 
O20' C20' C19' 121.8(6) . . ? 
O20' C20' C15' 117.5(6) . . ? 
C19' C20' C15' 120.7(6) . . ? 
C20' O20' C68B 130.0(15) . . ? 
C20' O20' C68' 106.3(7) . . ? 
C19' C21' C22' 116.2(5) . . ? 
C23' C22' C27' 119.0(6) . . ? 
C23' C22' C21' 119.2(6) . . ? 
C27' C22' C21' 121.8(6) . . ? 
C22' C23' C24' 122.7(6) . . ? 
C25' C24' C23' 116.0(6) . . ? 
C25' C24' C48' 120.8(7) . . ? 
C23' C24' C48' 123.1(6) . . ? 
C26' C25' C24' 123.1(7) . . ? 
C25' C26' C27' 118.8(6) . . ? 
C25' C26' C28' 119.7(6) . . ? 
C27' C26' C28' 121.4(6) . . ? 
O27' C27' C22' 120.2(6) . . ? 
O27' C27' C26' 119.5(6) . . ? 
C22' C27' C26' 120.4(6) . . ? 
C27' O27' C74' 112.6(6) . . ? 
C29' C28' C26' 113.5(5) . . ? 
C34' C29' C30' 118.5(6) . . ? 
C34' C29' C28' 120.8(5) . . ? 
C30' C29' C28' 120.7(6) . . ? 
C29' C30' C31' 122.5(6) . . ? 
C30' C31' C32' 117.2(5) . . ? 
C30' C31' C52' 121.9(6) . . ? 
C32' C31' C52' 120.8(6) . . ? 
C33' C32' C31' 122.3(6) . . ? 
C34' C33' C32' 117.6(6) . . ? 
C34' C33' C35' 120.7(5) . . ? 
C32' C33' C35' 121.7(6) . . ? 
C29' C34' O34' 120.1(5) . . ? 
C29' C34' C33' 121.9(5) . . ? 
O34' C34' C33' 118.0(5) . . ? 
C34' O34' C80' 112.0(5) . . ? 
C1' C35' C33' 112.6(5) . . ? 
C39' C36' C37' 109.5(8) . . ? 
C39' C36' C38' 108.8(8) . . ? 
C37' C36' C38' 106.8(9) . . ? 
C39' C36' C3' 111.9(7) . . ? 
C37' C36' C3' 111.4(7) . . ? 
C38' C36' C3' 108.2(6) . . ? 
C43' C40' C42' 106.9(6) . . ? 
C43' C40' C41' 110.1(6) . . ? 
C42' C40' C41' 108.0(6) . . ? 
C43' C40' C10' 108.4(5) . . ? 
C42' C40' C10' 112.5(5) . . ? 
C41' C40' C10' 110.8(6) . . ? 
C45' C44' C17' 114.1(7) . . ? 
C45' C44' C46' 109.3(9) . . ? 
C17' C44' C46' 111.0(6) . . ? 
C45' C44' C47' 109.3(8) . . ? 
C17' C44' C47' 107.8(8) . . ? 
C46' C44' C47' 105.0(8) . . ? 
C49B C48' C51B 113.5(16) . . ? 
C49B C48' C24' 110.6(13) . . ? 
C51' C48' C24' 111.1(7) . . ? 
C51B C48' C24' 112.4(14) . . ? 
C51' C48' C50' 111.6(11) . . ? 
C24' C48' C50' 114.0(8) . . ? 
C51' C48' C49' 107.8(10) . . ? 
C24' C48' C49' 107.3(7) . . ? 
C50' C48' C49' 104.6(10) . . ? 
C49B C48' C50B 108.6(15) . . ? 
C51B C48' C50B 104.2(15) . . ? 
C24' C48' C50B 107.0(12) . . ? 
C53B C52' C54B 113.3(11) . . ? 
C55' C52' C53' 113.1(11) . . ? 
C53B C52' C31' 110.1(8) . . ? 
C55' C52' C31' 111.8(7) . . ? 
C54B C52' C31' 112.4(7) . . ? 
C53' C52' C31' 113.4(8) . . ? 
C53B C52' C55B 110.3(11) . . ? 
C54B C52' C55B 104.5(10) . . ? 
C31' C52' C55B 105.7(8) . . ? 
C55' C52' C54' 107.4(10) . . ? 
C53' C52' C54' 103.0(10) . . ? 
C31' C52' C54' 107.3(7) . . ? 
O6' C56' C57' 110.6(5) . . ? 
C56' C57' C58' 111.4(6) . . ? 
C59B C58' C57' 118.9(13) . . ? 
C57' C58' C59' 114.3(11) . . ? 
C60' C59' C58' 114.7(16) . . ? 
C60' C59' C61' 111.2(17) . . ? 
C58' C59' C61' 110.5(17) . . ? 
C61B C59B C58' 111.2(18) . . ? 
C61B C59B C60B 111.2(16) . . ? 
C58' C59B C60B 112.5(18) . . ? 
O13' C62' C63' 116.9(8) . . ? 
O13' C62' C63B 92.8(9) . . ? 
C64' C63' C62' 116.5(11) . . ? 
C63' C64' C65' 118.8(12) . . ? 
C67' C65' C66' 113.0(15) . . ? 
C67' C65' C64' 112.9(13) . . ? 
C66' C65' C64' 116.9(15) . . ? 
C64B C63B C62' 101.6(16) . . ? 
C63B C64B C65B 115.1(19) . . ? 
C66B C65B C67B 115.7(24) . . ? 
C66B C65B C64B 116.2(21) . . ? 
C67B C65B C64B 107.2(20) . . ? 
C69' C68' O20' 108.3(9) . . ? 
C68' C69' C70' 108.1(12) . . ? 
C71' C70' C69' 116.2(15) . . ? 
C70' C71' C72' 121.2(15) . . ? 
C70' C71' C73' 111.5(15) . . ? 
C72' C71' C73' 110.4(16) . . ? 
O20' C68B C69B 108.8(19) . . ? 
C68B C69B C70B 109.9(22) . . ? 
C71B C70B C69B 108.2(22) . . ? 
C70B C71B C73B 115.2(22) . . ? 
C70B C71B C72B 114.0(22) . . ? 
C73B C71B C72B 112.6(21) . . ? 
C75B C74' O27' 123.2(10) . . ? 
O27' C74' C75' 115.2(10) . . ? 
C74' C75' C76' 119.8(12) . . ? 
C75' C76' C77' 122.7(14) . . ? 
C76' C77' C78' 113.1(20) . . ? 
C76' C77' C79' 105.9(16) . . ? 
C78' C77' C79' 105.8(18) . . ? 
C74' C75B C76B 115.7(13) . . ? 
C77B C76B C75B 104.2(13) . . ? 
C78B C77B C79B 116.9(19) . . ? 
C78B C77B C76B 111.7(18) . . ? 
C79B C77B C76B 115.3(17) . . ? 
O34' C80' C81' 107.1(5) . . ? 
C83' C81' C82' 118.1(6) . . ? 
C83' C81' C80' 121.0(6) . . ? 
C82' C81' C80' 120.8(6) . . ? 
C81' C82' C83' 120.3(6) . 2_646 ? 
C81' C83' C82' 121.6(6) . 2_646 ? 
N84' C85' C86' 177.0(10) . . ? 
  
_refine_diff_density_max    0.392 
_refine_diff_density_min   -0.256 
_refine_diff_density_rms    0.047 
  
#===ENDf
