  
data_tri_p1 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C33 H35 N O3' 
_chemical_formula_weight          493.62 
_chemical_absolute_configuration  syn 
  
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    P1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
  
_cell_length_a                    9.5731(4) 
_cell_length_b                    15.1084(7) 
_cell_length_c                    19.7050(9) 
_cell_angle_alpha                 99.0630(10) 
_cell_angle_beta                  94.8370(10) 
_cell_angle_gamma                 108.2140(10) 
_cell_volume                      2646.2(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120
_cell_measurement_reflns_used     3930 
_cell_measurement_theta_min       2.25 
_cell_measurement_theta_max       26.59 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.32 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.239 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1056 
_exptl_absorpt_coefficient_mu     0.078 
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.9754 
_exptl_absorpt_correction_T_max   0.9906 
_exptl_absorpt_process_details    'SADABS; Sheldrick 1996'
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       120
_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   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  8.333
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             17127 
_diffrn_reflns_av_R_equivalents   0.0217 
_diffrn_reflns_av_sigmaI/netI     0.0527 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          1.06 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              14002 
_reflns_number_gt                 11370 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_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)+(0.0499P)²+0.2343P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.4(9) 
_refine_ls_number_reflns          14002 
_refine_ls_number_parameters      1353 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.0614 
_refine_ls_R_factor_gt            0.0459 
_refine_ls_wR_factor_ref          0.1090 
_refine_ls_wR_factor_gt           0.0981 
_refine_ls_goodness_of_fit_ref    1.022 
_refine_ls_restrained_S_all       1.022 
_refine_ls_shift/su_max           0.026 
_refine_ls_shift/su_mean          0.002 
  
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 0.6659(3) 0.9948(2) 0.12231(17) 0.0231(7) Uani 1 1 d . . . 
C2 C 0.5955(3) 1.0635(2) 0.13191(17) 0.0231(7) Uani 1 1 d . . . 
C3 C 0.4933(4) 1.0647(2) 0.07835(18) 0.0262(7) Uani 1 1 d . . . 
H3 H 0.4459 1.1115 0.0841 0.031 Uiso 1 1 calc R . . 
C4 C 0.4586(4) 0.9990(2) 0.01642(18) 0.0265(7) Uani 1 1 d . . . 
H4 H 0.3883 1.0017 -0.0195 0.032 Uiso 1 1 calc R . . 
C5 C 0.5259(3) 0.9289(2) 0.00631(16) 0.0216(7) Uani 1 1 d . . . 
C6 C 0.6301(3) 0.9279(2) 0.06048(16) 0.0230(7) Uani 1 1 d . . . 
H6 H 0.6771 0.8809 0.0550 0.028 Uiso 1 1 calc R . . 
C7 C 0.4868(4) 0.8580(2) -0.05937(17) 0.0236(7) Uani 1 1 d . . . 
C8 C 0.3482(4) 0.8326(2) -0.09910(17) 0.0267(7) Uani 1 1 d . . . 
H8 H 0.2778 0.8605 -0.0831 0.032 Uiso 1 1 calc R . . 
C9 C 0.3102(4) 0.7681(2) -0.16094(18) 0.0296(8) Uani 1 1 d . . . 
H9 H 0.2146 0.7520 -0.1870 0.036 Uiso 1 1 calc R . . 
C10 C 0.4112(4) 0.7269(2) -0.18502(17) 0.0252(7) Uani 1 1 d . . . 
C11 C 0.5503(4) 0.7492(2) -0.14636(18) 0.0267(7) Uani 1 1 d . . . 
H11 H 0.6201 0.7208 -0.1623 0.032 Uiso 1 1 calc R . . 
C12 C 0.5848(4) 0.8139(2) -0.08420(17) 0.0266(7) Uani 1 1 d . . . 
H12 H 0.6793 0.8287 -0.0574 0.032 Uiso 1 1 calc R . . 
C13 C 0.7725(3) 0.9909(2) 0.18043(17) 0.0234(7) Uani 1 1 d . . . 
C14 C 0.8825(3) 1.0761(2) 0.21621(17) 0.0247(7) Uani 1 1 d . . . 
C15 C 0.9750(3) 1.0711(2) 0.27291(17) 0.0269(7) Uani 1 1 d . . . 
H15 H 1.0500 1.1274 0.2974 0.032 Uiso 1 1 calc R . . 
C16 C 0.9607(4) 0.9868(2) 0.29450(17) 0.0273(7) Uani 1 1 d . . . 
H16 H 1.0250 0.9864 0.3338 0.033 Uiso 1 1 calc R . . 
C17 C 0.8535(3) 0.9018(2) 0.25973(17) 0.0241(7) Uani 1 1 d . . . 
C18 C 0.7617(3) 0.9063(2) 0.20177(16) 0.0235(7) Uani 1 1 d . . . 
H18 H 0.6898 0.8492 0.1763 0.028 Uiso 1 1 calc R . . 
C19 C 0.8334(4) 0.8116(2) 0.28414(16) 0.0230(7) Uani 1 1 d . . . 
C20 C 0.9545(4) 0.7968(2) 0.32103(16) 0.0247(7) Uani 1 1 d . . . 
H20 H 1.0502 0.8436 0.3275 0.030 Uiso 1 1 calc R . . 
C21 C 0.9362(4) 0.7157(2) 0.34784(17) 0.0255(7) Uani 1 1 d . . . 
H21 H 1.0192 0.7071 0.3724 0.031 Uiso 1 1 calc R . . 
C22 C 0.7974(4) 0.6464(2) 0.33934(17) 0.0260(7) Uani 1 1 d . . . 
C23 C 0.6770(4) 0.6582(2) 0.30214(18) 0.0297(8) Uani 1 1 d . . . 
H23 H 0.5819 0.6107 0.2954 0.036 Uiso 1 1 calc R . . 
C24 C 0.6962(4) 0.7401(2) 0.27484(17) 0.0271(8) Uani 1 1 d . . . 
H24 H 0.6133 0.7473 0.2491 0.032 Uiso 1 1 calc R . . 
C25 C 0.8949(3) 1.1686(2) 0.19424(18) 0.0280(8) Uani 1 1 d . . . 
H25A H 0.9933 1.2160 0.2139 0.034 Uiso 1 1 calc R . . 
H25B H 0.8860 1.1596 0.1430 0.034 Uiso 1 1 calc R . . 
C26 C 0.6281(3) 1.1308(2) 0.20179(16) 0.0235(7) Uani 1 1 d . . . 
H26A H 0.5531 1.1635 0.2034 0.028 Uiso 1 1 calc R . . 
H26B H 0.6151 1.0925 0.2386 0.028 Uiso 1 1 calc R . . 
C27 C 0.7884(4) 1.3022(2) 0.21395(18) 0.0280(7) Uani 1 1 d . . . 
H27 H 0.8956 1.3376 0.2133 0.034 Uiso 1 1 calc R . . 
C28 C 0.7001(4) 1.3170(2) 0.15046(18) 0.0318(7) Uani 1 1 d . . . 
H28 H 0.5959 1.2724 0.1453 0.038 Uiso 1 1 calc R . . 
C29 C 0.7636(4) 1.2934(3) 0.08418(19) 0.0452(10) Uani 1 1 d . . . 
H29A H 0.7042 1.3024 0.0445 0.068 Uiso 1 1 calc R . . 
H29B H 0.7609 1.2272 0.0772 0.068 Uiso 1 1 calc R . . 
H29C H 0.8666 1.3354 0.0882 0.068 Uiso 1 1 calc R . . 
C30 C 0.6940(5) 1.4184(3) 0.1591(2) 0.0483(10) Uani 1 1 d . . . 
H30A H 0.6326 1.4282 0.1950 0.072 Uiso 1 1 calc R . . 
H30B H 0.6508 1.4278 0.1150 0.072 Uiso 1 1 calc R . . 
H30C H 0.7948 1.4641 0.1727 0.072 Uiso 1 1 calc R . . 
C31 C 0.7476(4) 1.3439(2) 0.28238(18) 0.0372(8) Uani 1 1 d . . . 
H31A H 0.7822 1.4141 0.2889 0.045 Uiso 1 1 calc R . . 
H31B H 0.6382 1.3215 0.2804 0.045 Uiso 1 1 calc R . . 
C32 C 0.6486(4) 0.5101(3) 0.3781(2) 0.0377(9) Uani 1 1 d . . . 
H32A H 0.5956 0.5479 0.4032 0.057 Uiso 1 1 calc R . . 
H32B H 0.6594 0.4619 0.4042 0.057 Uiso 1 1 calc R . . 
H32C H 0.5922 0.4789 0.3321 0.057 Uiso 1 1 calc R . . 
C33 C 0.4659(4) 0.6217(3) -0.2758(2) 0.0410(10) Uani 1 1 d . . . 
H33A H 0.5539 0.6713 -0.2837 0.062 Uiso 1 1 calc R . . 
H33B H 0.4182 0.5782 -0.3198 0.062 Uiso 1 1 calc R . . 
H33C H 0.4956 0.5864 -0.2428 0.062 Uiso 1 1 calc R . . 
C34 C 0.2733(3) 0.2489(2) 0.60480(16) 0.0213(7) Uani 1 1 d . . . 
C35 C 0.1741(3) 0.1628(2) 0.56552(17) 0.0227(7) Uani 1 1 d . . . 
C36 C 0.0865(3) 0.1654(2) 0.50662(17) 0.0254(7) Uani 1 1 d . . . 
H36 H 0.0191 0.1075 0.4800 0.030 Uiso 1 1 calc R . . 
C37 C 0.0937(3) 0.2490(2) 0.48530(16) 0.0237(7) Uani 1 1 d . . . 
H37 H 0.0323 0.2479 0.4445 0.028 Uiso 1 1 calc R . . 
C38 C 0.1919(3) 0.3360(2) 0.52377(16) 0.0214(7) Uani 1 1 d . . . 
C39 C 0.2785(3) 0.3334(2) 0.58308(16) 0.0216(7) Uani 1 1 d . . . 
H39 H 0.3442 0.3916 0.6101 0.026 Uiso 1 1 calc R . . 
C40 C 0.2049(4) 0.4265(2) 0.50103(15) 0.0222(7) Uani 1 1 d . . . 
C41 C 0.0842(4) 0.4409(2) 0.46440(16) 0.0244(7) Uani 1 1 d . . . 
H41 H -0.0094 0.3917 0.4553 0.029 Uiso 1 1 calc R . . 
C42 C 0.0971(4) 0.5234(2) 0.44147(17) 0.0248(7) Uani 1 1 d . . . 
H42 H 0.0125 0.5314 0.4179 0.030 Uiso 1 1 calc R . . 
C43 C 0.2338(4) 0.5959(2) 0.45252(16) 0.0241(7) Uani 1 1 d . . . 
C44 C 0.3568(4) 0.5849(2) 0.48901(16) 0.0255(7) Uani 1 1 d . . . 
H44 H 0.4501 0.6344 0.4979 0.031 Uiso 1 1 calc R . . 
C45 C 0.3407(4) 0.5006(2) 0.51207(16) 0.0237(7) Uani 1 1 d . . . 
H45 H 0.4250 0.4930 0.5363 0.028 Uiso 1 1 calc R . . 
C46 C 0.3756(3) 0.2496(2) 0.66587(16) 0.0207(7) Uani 1 1 d . . . 
C47 C 0.4543(3) 0.1849(2) 0.66005(17) 0.0228(7) Uani 1 1 d . . . 
C48 C 0.5560(4) 0.1891(2) 0.71606(18) 0.0260(7) Uani 1 1 d . . . 
H48 H 0.6088 0.1452 0.7128 0.031 Uiso 1 1 calc R . . 
C49 C 0.5818(4) 0.2560(2) 0.77644(18) 0.0280(8) Uani 1 1 d . . . 
H49 H 0.6508 0.2567 0.8143 0.034 Uiso 1 1 calc R . . 
C50 C 0.5076(4) 0.3226(2) 0.78255(17) 0.0231(7) Uani 1 1 d . . . 
C51 C 0.4039(3) 0.3179(2) 0.72686(17) 0.0216(7) Uani 1 1 d . . . 
H51 H 0.3513 0.3620 0.7303 0.026 Uiso 1 1 calc R . . 
C52 C 0.5438(3) 0.3979(2) 0.84680(16) 0.0208(7) Uani 1 1 d . . . 
C53 C 0.6805(4) 0.4230(2) 0.88973(17) 0.0259(7) Uani 1 1 d . . . 
H53 H 0.7498 0.3922 0.8772 0.031 Uiso 1 1 calc R . . 
C54 C 0.7166(4) 0.4913(2) 0.94983(17) 0.0282(8) Uani 1 1 d . . . 
H54 H 0.8096 0.5069 0.9781 0.034 Uiso 1 1 calc R . . 
C55 C 0.6172(4) 0.5368(2) 0.96862(17) 0.0257(7) Uani 1 1 d . . . 
C56 C 0.4830(4) 0.5158(2) 0.92700(18) 0.0279(8) Uani 1 1 d . . . 
H56 H 0.4162 0.5488 0.9393 0.033 Uiso 1 1 calc R . . 
C57 C 0.4461(4) 0.4460(2) 0.86670(17) 0.0254(7) Uani 1 1 d . . . 
H57 H 0.3530 0.4309 0.8387 0.031 Uiso 1 1 calc R . . 
C58 C 0.4410(3) 0.1198(2) 0.59146(17) 0.0254(7) Uani 1 1 d . . . 
H58A H 0.4654 0.1596 0.5559 0.031 Uiso 1 1 calc R . . 
H58B H 0.5176 0.0888 0.5957 0.031 Uiso 1 1 calc R . . 
C59 C 0.1694(3) 0.0696(2) 0.58619(17) 0.0246(7) Uani 1 1 d . . . 
H59A H 0.1715 0.0755 0.6370 0.030 Uiso 1 1 calc R . . 
H59B H 0.0765 0.0189 0.5632 0.030 Uiso 1 1 calc R . . 
C60 C 0.2916(4) -0.0544(2) 0.55881(17) 0.0259(7) Uani 1 1 d . . . 
H60 H 0.3927 -0.0552 0.5502 0.031 Uiso 1 1 calc R . . 
C61 C 0.2540(4) -0.1057(2) 0.61990(17) 0.0301(7) Uani 1 1 d . . . 
H61 H 0.1446 -0.1236 0.6210 0.036 Uiso 1 1 calc R . . 
C62 C 0.2951(4) -0.1967(2) 0.6088(2) 0.0396(9) Uani 1 1 d . . . 
H62A H 0.4006 -0.1808 0.6037 0.059 Uiso 1 1 calc R . . 
H62B H 0.2349 -0.2400 0.5668 0.059 Uiso 1 1 calc R . . 
H62C H 0.2762 -0.2275 0.6489 0.059 Uiso 1 1 calc R . . 
C63 C 0.3343(4) -0.0447(3) 0.68957(18) 0.0380(9) Uani 1 1 d . . . 
H63A H 0.3119 -0.0821 0.7261 0.057 Uiso 1 1 calc R . . 
H63B H 0.3013 0.0106 0.6993 0.057 Uiso 1 1 calc R . . 
H63C H 0.4417 -0.0233 0.6883 0.057 Uiso 1 1 calc R . . 
C64 C 0.1854(4) -0.1094(2) 0.49166(17) 0.0306(7) Uani 1 1 d . . . 
H64A H 0.1875 -0.1752 0.4813 0.037 Uiso 1 1 calc R . . 
H64B H 0.0826 -0.1123 0.4978 0.037 Uiso 1 1 calc R . . 
C65 C 0.5613(4) 0.6469(3) 1.0547(2) 0.0392(9) Uani 1 1 d . . . 
H65A H 0.5324 0.6808 1.0204 0.059 Uiso 1 1 calc R . . 
H65B H 0.6073 0.6917 1.0984 0.059 Uiso 1 1 calc R . . 
H65C H 0.4730 0.5976 1.0627 0.059 Uiso 1 1 calc R . . 
C66 C 0.3785(4) 0.7412(3) 0.4234(2) 0.0384(9) Uani 1 1 d . . . 
H66A H 0.4280 0.7693 0.4711 0.058 Uiso 1 1 calc R . . 
H66B H 0.3660 0.7914 0.3999 0.058 Uiso 1 1 calc R . . 
H66C H 0.4392 0.7094 0.3984 0.058 Uiso 1 1 calc R . . 
C67 C 0.1503(3) 0.5105(2) 0.12310(16) 0.0195(7) Uani 1 1 d . . . 
C68 C 0.0912(3) 0.5697(2) 0.16557(16) 0.0210(7) Uani 1 1 d . . . 
C69 C 0.1012(4) 0.5683(2) 0.23577(17) 0.0272(7) Uani 1 1 d . . . 
H69 H 0.0651 0.6097 0.2652 0.033 Uiso 1 1 calc R . . 
C70 C 0.1619(4) 0.5085(2) 0.26433(17) 0.0261(7) Uani 1 1 d . . . 
H70 H 0.1656 0.5089 0.3127 0.031 Uiso 1 1 calc R . . 
C71 C 0.2184(3) 0.4471(2) 0.22273(16) 0.0204(7) Uani 1 1 d . . . 
C72 C 0.2143(3) 0.4519(2) 0.15242(16) 0.0212(7) Uani 1 1 d . . . 
H72 H 0.2569 0.4138 0.1236 0.025 Uiso 1 1 calc R . . 
C73 C 0.2694(3) 0.3760(2) 0.25244(16) 0.0206(7) Uani 1 1 d . . . 
C74 C 0.2970(4) 0.3830(2) 0.32352(17) 0.0260(7) Uani 1 1 d . . . 
H74 H 0.2897 0.4367 0.3534 0.031 Uiso 1 1 calc R . . 
C75 C 0.3351(4) 0.3142(2) 0.35278(18) 0.0267(7) Uani 1 1 d . . . 
H75 H 0.3537 0.3213 0.4018 0.032 Uiso 1 1 calc R . . 
C76 C 0.3455(4) 0.2359(2) 0.31023(18) 0.0254(7) Uani 1 1 d . . . 
C77 C 0.3169(4) 0.2264(2) 0.23855(18) 0.0266(7) Uani 1 1 d . . . 
H77 H 0.3213 0.1716 0.2089 0.032 Uiso 1 1 calc R . . 
C78 C 0.2820(3) 0.2961(2) 0.21017(17) 0.0241(7) Uani 1 1 d . . . 
H78 H 0.2663 0.2897 0.1611 0.029 Uiso 1 1 calc R . . 
C79 C 0.1299(3) 0.5042(2) 0.04665(16) 0.0202(7) Uani 1 1 d . . . 
C80 C 0.1477(3) 0.5860(2) 0.01768(15) 0.0204(7) Uani 1 1 d . . . 
C81 C 0.1227(3) 0.5744(2) -0.05459(16) 0.0215(7) Uani 1 1 d . . . 
H81 H 0.1386 0.6290 -0.0750 0.026 Uiso 1 1 calc R . . 
C82 C 0.0749(3) 0.4848(2) -0.09736(16) 0.0230(7) Uani 1 1 d . . . 
H82 H 0.0564 0.4791 -0.1462 0.028 Uiso 1 1 calc R . . 
C83 C 0.0540(3) 0.4033(2) -0.06908(16) 0.0208(7) Uani 1 1 d . . . 
C84 C 0.0862(3) 0.4158(2) 0.00287(16) 0.0215(7) Uani 1 1 d . . . 
H84 H 0.0779 0.3614 0.0228 0.026 Uiso 1 1 calc R . . 
C85 C -0.0091(3) 0.3055(2) -0.11250(16) 0.0213(7) Uani 1 1 d . . . 
C86 C 0.0141(4) 0.2855(2) -0.18141(17) 0.0264(7) Uani 1 1 d . . . 
H86 H 0.0751 0.3345 -0.2013 0.032 Uiso 1 1 calc R . . 
C87 C -0.0507(4) 0.1947(2) -0.22126(17) 0.0293(8) Uani 1 1 d . . . 
H87 H -0.0328 0.1820 -0.2679 0.035 Uiso 1 1 calc R . . 
C88 C -0.1413(4) 0.1227(2) -0.19344(17) 0.0250(7) Uani 1 1 d . . . 
C89 C -0.1648(4) 0.1400(2) -0.12466(17) 0.0275(7) Uani 1 1 d . . . 
H89 H -0.2247 0.0906 -0.1047 0.033 Uiso 1 1 calc R . . 
C90 C -0.0985(4) 0.2317(2) -0.08562(17) 0.0257(7) Uani 1 1 d . . . 
H90 H -0.1153 0.2440 -0.0388 0.031 Uiso 1 1 calc R . . 
C91 C 0.1976(3) 0.6843(2) 0.06306(16) 0.0230(7) Uani 1 1 d . . . 
H91A H 0.2855 0.6917 0.0966 0.028 Uiso 1 1 calc R . . 
H91B H 0.2279 0.7324 0.0336 0.028 Uiso 1 1 calc R . . 
C92 C 0.0008(3) 0.6228(2) 0.13294(17) 0.0230(7) Uani 1 1 d . . . 
H92A H -0.0769 0.5764 0.0968 0.028 Uiso 1 1 calc R . . 
H92B H -0.0505 0.6476 0.1692 0.028 Uiso 1 1 calc R . . 
C93 C 0.1124(3) 0.7990(2) 0.14122(15) 0.0211(6) Uani 1 1 d . . . 
H93 H 0.0489 0.7934 0.1792 0.025 Uiso 1 1 calc R . . 
C94 C 0.2729(3) 0.8531(2) 0.17626(17) 0.0272(7) Uani 1 1 d . . . 
H94 H 0.3396 0.8577 0.1396 0.033 Uiso 1 1 calc R . . 
C95 C 0.3247(4) 0.8032(2) 0.22969(17) 0.0330(8) Uani 1 1 d . . . 
H95A H 0.4267 0.8405 0.2511 0.049 Uiso 1 1 calc R . . 
H95B H 0.3215 0.7400 0.2068 0.049 Uiso 1 1 calc R . . 
H95C H 0.2592 0.7970 0.2656 0.049 Uiso 1 1 calc R . . 
C96 C 0.2872(4) 0.9543(2) 0.21188(19) 0.0348(9) Uani 1 1 d . . . 
H96A H 0.2106 0.9513 0.2423 0.052 Uiso 1 1 calc R . . 
H96B H 0.2743 0.9911 0.1765 0.052 Uiso 1 1 calc R . . 
H96C H 0.3857 0.9848 0.2395 0.052 Uiso 1 1 calc R . . 
C97 C 0.0551(3) 0.8538(2) 0.09239(16) 0.0269(7) Uani 1 1 d . . . 
H97A H 0.0595 0.9162 0.1190 0.032 Uiso 1 1 calc R . . 
H97B H 0.1197 0.8654 0.0558 0.032 Uiso 1 1 calc R . . 
C98 C -0.3003(4) -0.0380(2) -0.20987(19) 0.0317(8) Uani 1 1 d . . . 
H98A H -0.2442 -0.0509 -0.1708 0.048 Uiso 1 1 calc R . . 
H98B H -0.3407 -0.0957 -0.2459 0.048 Uiso 1 1 calc R . . 
H98C H -0.3820 -0.0183 -0.1937 0.048 Uiso 1 1 calc R . . 
C99 C 0.4057(5) 0.1715(3) 0.4069(2) 0.0524(12) Uani 1 1 d . . . 
H99A H 0.4930 0.2272 0.4267 0.079 Uiso 1 1 calc R . . 
H99B H 0.4232 0.1143 0.4175 0.079 Uiso 1 1 calc R . . 
H99C H 0.3188 0.1786 0.4271 0.079 Uiso 1 1 calc R . . 
C100 C 0.8857(3) 0.7369(2) 0.66963(16) 0.0204(7) Uani 1 1 d . . . 
C101 C 0.9265(3) 0.6668(2) 0.62798(16) 0.0201(7) Uani 1 1 d . . . 
C102 C 0.9009(4) 0.6584(2) 0.55638(16) 0.0249(7) Uani 1 1 d . . . 
H102 H 0.9221 0.6092 0.5272 0.030 Uiso 1 1 calc R . . 
C103 C 0.8455(4) 0.7196(2) 0.52646(17) 0.0254(7) Uani 1 1 d . . . 
H103 H 0.8312 0.7122 0.4773 0.031 Uiso 1 1 calc R . . 
C104 C 0.8101(3) 0.7923(2) 0.56698(16) 0.0211(7) Uani 1 1 d . . . 
C105 C 0.8265(3) 0.7963(2) 0.63841(16) 0.0212(7) Uani 1 1 d . . . 
H105 H 0.7959 0.8415 0.6671 0.025 Uiso 1 1 calc R . . 
C106 C 0.7693(3) 0.8660(2) 0.53561(16) 0.0203(7) Uani 1 1 d . . . 
C107 C 0.7383(4) 0.8574(2) 0.46418(17) 0.0263(7) Uani 1 1 d . . . 
H107 H 0.7372 0.8009 0.4348 0.032 Uiso 1 1 calc R . . 
C108 C 0.7092(4) 0.9275(2) 0.43418(18) 0.0285(8) Uani 1 1 d . . . 
H108 H 0.6879 0.9186 0.3851 0.034 Uiso 1 1 calc R . . 
C109 C 0.7111(4) 1.0104(2) 0.47575(18) 0.0246(7) Uani 1 1 d . . . 
C110 C 0.7434(4) 1.0220(2) 0.54749(18) 0.0257(7) Uani 1 1 d . . . 
H110 H 0.7466 1.0793 0.5765 0.031 Uiso 1 1 calc R . . 
C111 C 0.7709(4) 0.9512(2) 0.57663(17) 0.0238(7) Uani 1 1 d . . . 
H111 H 0.7914 0.9601 0.6257 0.029 Uiso 1 1 calc R . . 
C112 C 0.9110(3) 0.7493(2) 0.74615(16) 0.0207(7) Uani 1 1 d . . . 
C113 C 0.8822(3) 0.6710(2) 0.77951(16) 0.0201(6) Uani 1 1 d . . . 
C114 C 0.9019(3) 0.6883(2) 0.85193(16) 0.0228(7) Uani 1 1 d . . . 
H114 H 0.8794 0.6361 0.8752 0.027 Uiso 1 1 calc R . . 
C115 C 0.9536(3) 0.7798(2) 0.89070(17) 0.0234(7) Uani 1 1 d . . . 
H115 H 0.9654 0.7892 0.9399 0.028 Uiso 1 1 calc R . . 
C116 C 0.9884(3) 0.8581(2) 0.85879(16) 0.0213(7) Uani 1 1 d . . . 
C117 C 0.9656(3) 0.8418(2) 0.78622(16) 0.0216(7) Uani 1 1 d . . . 
H117 H 0.9875 0.8945 0.7635 0.026 Uiso 1 1 calc R . . 
C118 C 1.0537(3) 0.9571(2) 0.89937(16) 0.0215(7) Uani 1 1 d . . . 
C119 C 1.0198(4) 0.9817(2) 0.96635(16) 0.0245(7) Uani 1 1 d . . . 
H119 H 0.9508 0.9353 0.9853 0.029 Uiso 1 1 calc R . . 
C120 C 1.0861(4) 1.0730(2) 1.00511(17) 0.0268(7) Uani 1 1 d . . . 
H120 H 1.0614 1.0886 1.0501 0.032 Uiso 1 1 calc R . . 
C121 C 1.1875(4) 1.1410(2) 0.97861(17) 0.0252(7) Uani 1 1 d . . . 
C122 C 1.2217(4) 1.1187(2) 0.91196(17) 0.0277(7) Uani 1 1 d . . . 
H122 H 1.2897 1.1656 0.8929 0.033 Uiso 1 1 calc R . . 
C123 C 1.1552(4) 1.0276(2) 0.87399(17) 0.0264(7) Uani 1 1 d . . . 
H123 H 1.1799 1.0125 0.8289 0.032 Uiso 1 1 calc R . . 
C124 C 0.8228(3) 0.5709(2) 0.73724(16) 0.0230(7) Uani 1 1 d . . . 
H12A H 0.7847 0.5258 0.7681 0.028 Uiso 1 1 calc R . . 
H12B H 0.7391 0.5657 0.7020 0.028 Uiso 1 1 calc R . . 
C125 C 1.0141(3) 0.6137(2) 0.66121(16) 0.0212(7) Uani 1 1 d . . . 
H12C H 1.0515 0.5792 0.6239 0.025 Uiso 1 1 calc R . . 
H12D H 1.1018 0.6611 0.6915 0.025 Uiso 1 1 calc R . . 
C126 C 0.9044(3) 0.4438(2) 0.67245(16) 0.0230(7) Uani 1 1 d . . . 
H126 H 0.8436 0.4062 0.7036 0.028 Uiso 1 1 calc R . . 
C127 C 0.8198(3) 0.4069(2) 0.59817(17) 0.0284(7) Uani 1 1 d . . . 
H127 H 0.8822 0.4418 0.5663 0.034 Uiso 1 1 calc R . . 
C128 C 0.7948(4) 0.3003(3) 0.5750(2) 0.0424(10) Uani 1 1 d . . . 
H12E H 0.8907 0.2908 0.5709 0.064 Uiso 1 1 calc R . . 
H12F H 0.7312 0.2767 0.5299 0.064 Uiso 1 1 calc R . . 
H12G H 0.7467 0.2657 0.6094 0.064 Uiso 1 1 calc R . . 
C129 C 0.6700(4) 0.4232(3) 0.59064(19) 0.0377(9) Uani 1 1 d . . . 
H12H H 0.6123 0.3972 0.6260 0.057 Uiso 1 1 calc R . . 
H12I H 0.6154 0.3915 0.5444 0.057 Uiso 1 1 calc R . . 
H12J H 0.6864 0.4915 0.5968 0.057 Uiso 1 1 calc R . . 
C130 C 1.0522(3) 0.4236(2) 0.67500(15) 0.0258(7) Uani 1 1 d . . . 
H13A H 1.0312 0.3540 0.6672 0.031 Uiso 1 1 calc R . . 
H13B H 1.1041 0.4473 0.6368 0.031 Uiso 1 1 calc R . . 
C131 C 0.6714(5) 1.0795(3) 0.37826(19) 0.0430(10) Uani 1 1 d . . . 
H13C H 0.7578 1.0683 0.3600 0.065 Uiso 1 1 calc R . . 
H13D H 0.6630 1.1389 0.3675 0.065 Uiso 1 1 calc R . . 
H13E H 0.5813 1.0267 0.3568 0.065 Uiso 1 1 calc R . . 
C132 C 1.3558(4) 1.2997(2) 0.9950(2) 0.0406(10) Uani 1 1 d . . . 
H13F H 1.4374 1.2771 0.9826 0.061 Uiso 1 1 calc R . . 
H13G H 1.3951 1.3580 1.0305 0.061 Uiso 1 1 calc R . . 
H13H H 1.3075 1.3129 0.9537 0.061 Uiso 1 1 calc R . . 
N1 N 0.7772(3) 1.20378(19) 0.21837(15) 0.0265(6) Uani 1 1 d . . . 
N2 N 0.2972(3) 0.04507(18) 0.56543(14) 0.0233(6) Uani 1 1 d . . . 
N3 N 0.0807(3) 0.70194(18) 0.10147(13) 0.0210(6) Uani 1 1 d . . . 
N4 N 0.9383(3) 0.54541(18) 0.70248(13) 0.0204(6) Uani 1 1 d . . . 
O1 O 0.3638(3) 0.66441(17) -0.24805(12) 0.0337(6) Uani 1 1 d . . . 
O2 O 0.7919(3) 0.57081(16) 0.37075(12) 0.0298(5) Uani 1 1 d . . . 
O3 O 0.8124(3) 1.3168(2) 0.33935(14) 0.0529(8) Uani 1 1 d . . . 
H3A H 0.8292 1.2661 0.3256 0.079 Uiso 1 1 calc R . . 
O4 O 0.2369(3) 0.67405(16) 0.42463(12) 0.0305(5) Uani 1 1 d . . . 
O5 O 0.6650(3) 0.60393(17) 1.02920(12) 0.0351(6) Uani 1 1 d . . . 
O6 O 0.2294(3) -0.06316(18) 0.43547(13) 0.0421(7) Uani 1 1 d . . . 
H6A H 0.2636 -0.0041 0.4500 0.063 Uiso 1 1 calc R . . 
O7 O 0.3798(3) 0.16351(17) 0.33367(13) 0.0351(6) Uani 1 1 d . . . 
O8 O -0.2046(3) 0.03561(16) -0.23778(12) 0.0322(6) Uani 1 1 d . . . 
O9 O -0.0934(2) 0.80225(16) 0.06105(12) 0.0285(5) Uani 1 1 d . . . 
H9A H -0.1016 0.7452 0.0469 0.043 Uiso 1 1 calc R . . 
O10 O 1.2502(3) 1.22870(16) 1.02149(13) 0.0342(6) Uani 1 1 d . . . 
O11 O 0.6890(3) 1.08593(17) 0.45171(12) 0.0315(6) Uani 1 1 d . . . 
O12 O 1.1477(3) 0.46619(17) 0.73890(12) 0.0306(5) Uani 1 1 d . . . 
H12K H 1.1442 0.5210 0.7523 0.046 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 C6 1.396(4) . ? 
C1 C2 1.402(4) . ? 
C1 C13 1.489(4) . ? 
C2 C3 1.383(5) . ? 
C2 C26 1.522(4) . ? 
C3 C4 1.389(4) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.400(4) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.403(4) . ? 
C5 C7 1.481(4) . ? 
C6 H6 0.9500 . ? 
C7 C12 1.390(4) . ? 
C7 C8 1.390(4) . ? 
C8 C9 1.377(4) . ? 
C8 H8 0.9500 . ? 
C9 C10 1.382(4) . ? 
C9 H9 0.9500 . ? 
C10 O1 1.381(4) . ? 
C10 C11 1.391(4) . ? 
C11 C12 1.385(4) . ? 
C11 H11 0.9500 . ? 
C12 H12 0.9500 . ? 
C13 C18 1.385(5) . ? 
C13 C14 1.416(4) . ? 
C14 C15 1.392(5) . ? 
C14 C25 1.501(5) . ? 
C15 C16 1.375(5) . ? 
C15 H15 0.9500 . ? 
C16 C17 1.397(4) . ? 
C16 H16 0.9500 . ? 
C17 C18 1.404(5) . ? 
C17 C19 1.478(5) . ? 
C18 H18 0.9500 . ? 
C19 C24 1.392(5) . ? 
C19 C20 1.412(4) . ? 
C20 C21 1.377(5) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.388(5) . ? 
C21 H21 0.9500 . ? 
C22 O2 1.372(4) . ? 
C22 C23 1.388(5) . ? 
C23 C24 1.391(5) . ? 
C23 H23 0.9500 . ? 
C24 H24 0.9500 . ? 
C25 N1 1.470(4) . ? 
C25 H25A 0.9900 . ? 
C25 H25B 0.9900 . ? 
C26 N1 1.477(4) . ? 
C26 H26A 0.9900 . ? 
C26 H26B 0.9900 . ? 
C27 N1 1.474(4) . ? 
C27 C31 1.531(4) . ? 
C27 C28 1.536(5) . ? 
C27 H27 1.0000 . ? 
C28 C29 1.525(5) . ? 
C28 C30 1.534(5) . ? 
C28 H28 1.0000 . ? 
C29 H29A 0.9800 . ? 
C29 H29B 0.9800 . ? 
C29 H29C 0.9800 . ? 
C30 H30A 0.9800 . ? 
C30 H30B 0.9800 . ? 
C30 H30C 0.9800 . ? 
C31 O3 1.414(5) . ? 
C31 H31A 0.9900 . ? 
C31 H31B 0.9900 . ? 
C32 O2 1.426(4) . ? 
C32 H32A 0.9800 . ? 
C32 H32B 0.9800 . ? 
C32 H32C 0.9800 . ? 
C33 O1 1.429(4) . ? 
C33 H33A 0.9800 . ? 
C33 H33B 0.9800 . ? 
C33 H33C 0.9800 . ? 
C34 C39 1.397(4) . ? 
C34 C35 1.408(4) . ? 
C34 C46 1.483(4) . ? 
C35 C36 1.387(5) . ? 
C35 C59 1.515(5) . ? 
C36 C37 1.375(5) . ? 
C36 H36 0.9500 . ? 
C37 C38 1.407(4) . ? 
C37 H37 0.9500 . ? 
C38 C39 1.388(4) . ? 
C38 C40 1.477(5) . ? 
C39 H39 0.9500 . ? 
C40 C45 1.399(5) . ? 
C40 C41 1.404(4) . ? 
C41 C42 1.365(5) . ? 
C41 H41 0.9500 . ? 
C42 C43 1.393(5) . ? 
C42 H42 0.9500 . ? 
C43 O4 1.372(4) . ? 
C43 C44 1.395(4) . ? 
C44 C45 1.387(5) . ? 
C44 H44 0.9500 . ? 
C45 H45 0.9500 . ? 
C46 C51 1.401(4) . ? 
C46 C47 1.405(4) . ? 
C47 C48 1.389(5) . ? 
C47 C58 1.511(4) . ? 
C48 C49 1.383(4) . ? 
C48 H48 0.9500 . ? 
C49 C50 1.398(4) . ? 
C49 H49 0.9500 . ? 
C50 C51 1.394(4) . ? 
C50 C52 1.498(4) . ? 
C51 H51 0.9500 . ? 
C52 C57 1.398(4) . ? 
C52 C53 1.405(4) . ? 
C53 C54 1.382(4) . ? 
C53 H53 0.9500 . ? 
C54 C55 1.379(5) . ? 
C54 H54 0.9500 . ? 
C55 O5 1.379(4) . ? 
C55 C56 1.382(4) . ? 
C56 C57 1.397(4) . ? 
C56 H56 0.9500 . ? 
C57 H57 0.9500 . ? 
C58 N2 1.470(4) . ? 
C58 H58A 0.9900 . ? 
C58 H58B 0.9900 . ? 
C59 N2 1.456(4) . ? 
C59 H59A 0.9900 . ? 
C59 H59B 0.9900 . ? 
C60 N2 1.471(4) . ? 
C60 C61 1.540(5) . ? 
C60 C64 1.541(4) . ? 
C60 H60 1.0000 . ? 
C61 C63 1.518(5) . ? 
C61 C62 1.534(5) . ? 
C61 H61 1.0000 . ? 
C62 H62A 0.9800 . ? 
C62 H62B 0.9800 . ? 
C62 H62C 0.9800 . ? 
C63 H63A 0.9800 . ? 
C63 H63B 0.9800 . ? 
C63 H63C 0.9800 . ? 
C64 O6 1.425(4) . ? 
C64 H64A 0.9900 . ? 
C64 H64B 0.9900 . ? 
C65 O5 1.429(4) . ? 
C65 H65A 0.9800 . ? 
C65 H65B 0.9800 . ? 
C65 H65C 0.9800 . ? 
C66 O4 1.422(4) . ? 
C66 H66A 0.9800 . ? 
C66 H66B 0.9800 . ? 
C66 H66C 0.9800 . ? 
C67 C72 1.390(4) . ? 
C67 C68 1.408(4) . ? 
C67 C79 1.487(4) . ? 
C68 C69 1.383(4) . ? 
C68 C92 1.519(4) . ? 
C69 C70 1.379(5) . ? 
C69 H69 0.9500 . ? 
C70 C71 1.405(4) . ? 
C70 H70 0.9500 . ? 
C71 C72 1.397(4) . ? 
C71 C73 1.488(4) . ? 
C72 H72 0.9500 . ? 
C73 C74 1.384(4) . ? 
C73 C78 1.399(4) . ? 
C74 C75 1.391(5) . ? 
C74 H74 0.9500 . ? 
C75 C76 1.374(4) . ? 
C75 H75 0.9500 . ? 
C76 O7 1.370(4) . ? 
C76 C77 1.392(5) . ? 
C77 C78 1.381(5) . ? 
C77 H77 0.9500 . ? 
C78 H78 0.9500 . ? 
C79 C84 1.389(4) . ? 
C79 C80 1.410(4) . ? 
C80 C81 1.398(4) . ? 
C80 C91 1.517(4) . ? 
C81 C82 1.393(4) . ? 
C81 H81 0.9500 . ? 
C82 C83 1.395(5) . ? 
C82 H82 0.9500 . ? 
C83 C84 1.395(4) . ? 
C83 C85 1.496(4) . ? 
C84 H84 0.9500 . ? 
C85 C90 1.386(5) . ? 
C85 C86 1.396(4) . ? 
C86 C87 1.389(4) . ? 
C86 H86 0.9500 . ? 
C87 C88 1.383(5) . ? 
C87 H87 0.9500 . ? 
C88 O8 1.383(4) . ? 
C88 C89 1.390(4) . ? 
C89 C90 1.395(4) . ? 
C89 H89 0.9500 . ? 
C90 H90 0.9500 . ? 
C91 N3 1.471(4) . ? 
C91 H91A 0.9900 . ? 
C91 H91B 0.9900 . ? 
C92 N3 1.463(4) . ? 
C92 H92A 0.9900 . ? 
C92 H92B 0.9900 . ? 
C93 N3 1.475(4) . ? 
C93 C97 1.536(4) . ? 
C93 C94 1.538(4) . ? 
C93 H93 1.0000 . ? 
C94 C95 1.522(5) . ? 
C94 C96 1.537(4) . ? 
C94 H94 1.0000 . ? 
C95 H95A 0.9800 . ? 
C95 H95B 0.9800 . ? 
C95 H95C 0.9800 . ? 
C96 H96A 0.9800 . ? 
C96 H96B 0.9800 . ? 
C96 H96C 0.9800 . ? 
C97 O9 1.420(4) . ? 
C97 H97A 0.9900 . ? 
C97 H97B 0.9900 . ? 
C98 O8 1.421(4) . ? 
C98 H98A 0.9800 . ? 
C98 H98B 0.9800 . ? 
C98 H98C 0.9800 . ? 
C99 O7 1.424(5) . ? 
C99 H99A 0.9800 . ? 
C99 H99B 0.9800 . ? 
C99 H99C 0.9800 . ? 
C100 C105 1.392(4) . ? 
C100 C101 1.409(4) . ? 
C100 C112 1.479(4) . ? 
C101 C102 1.390(4) . ? 
C101 C125 1.507(4) . ? 
C102 C103 1.382(5) . ? 
C102 H102 0.9500 . ? 
C103 C104 1.400(4) . ? 
C103 H103 0.9500 . ? 
C104 C105 1.393(4) . ? 
C104 C106 1.492(4) . ? 
C105 H105 0.9500 . ? 
C106 C107 1.391(4) . ? 
C106 C111 1.403(4) . ? 
C107 C108 1.379(5) . ? 
C107 H107 0.9500 . ? 
C108 C109 1.379(4) . ? 
C108 H108 0.9500 . ? 
C109 O11 1.369(4) . ? 
C109 C110 1.393(5) . ? 
C110 C111 1.373(5) . ? 
C110 H110 0.9500 . ? 
C111 H111 0.9500 . ? 
C112 C117 1.405(4) . ? 
C112 C113 1.407(4) . ? 
C113 C114 1.395(4) . ? 
C113 C124 1.513(4) . ? 
C114 C115 1.383(4) . ? 
C114 H114 0.9500 . ? 
C115 C116 1.389(5) . ? 
C115 H115 0.9500 . ? 
C116 C117 1.399(4) . ? 
C116 C118 1.491(4) . ? 
C117 H117 0.9500 . ? 
C118 C123 1.389(5) . ? 
C118 C119 1.406(4) . ? 
C119 C120 1.388(4) . ? 
C119 H119 0.9500 . ? 
C120 C121 1.380(5) . ? 
C120 H120 0.9500 . ? 
C121 O10 1.376(4) . ? 
C121 C122 1.395(4) . ? 
C122 C123 1.381(5) . ? 
C122 H122 0.9500 . ? 
C123 H123 0.9500 . ? 
C124 N4 1.467(4) . ? 
C124 H12A 0.9900 . ? 
C124 H12B 0.9900 . ? 
C125 N4 1.465(4) . ? 
C125 H12C 0.9900 . ? 
C125 H12D 0.9900 . ? 
C126 N4 1.478(4) . ? 
C126 C127 1.539(4) . ? 
C126 C130 1.537(4) . ? 
C126 H126 1.0000 . ? 
C127 C129 1.529(4) . ? 
C127 C128 1.538(5) . ? 
C127 H127 1.0000 . ? 
C128 H12E 0.9800 . ? 
C128 H12F 0.9800 . ? 
C128 H12G 0.9800 . ? 
C129 H12H 0.9800 . ? 
C129 H12I 0.9800 . ? 
C129 H12J 0.9800 . ? 
C130 O12 1.420(4) . ? 
C130 H13A 0.9900 . ? 
C130 H13B 0.9900 . ? 
C131 O11 1.427(4) . ? 
C131 H13C 0.9800 . ? 
C131 H13D 0.9800 . ? 
C131 H13E 0.9800 . ? 
C132 O10 1.426(4) . ? 
C132 H13F 0.9800 . ? 
C132 H13G 0.9800 . ? 
C132 H13H 0.9800 . ? 
O3 H3A 0.8400 . ? 
O6 H6A 0.8400 . ? 
O9 H9A 0.8400 . ? 
O12 H12K 0.8400 . ? 
  
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 C1 C2 120.2(3) . . ? 
C6 C1 C13 120.7(3) . . ? 
C2 C1 C13 119.0(3) . . ? 
C3 C2 C1 118.6(3) . . ? 
C3 C2 C26 122.3(3) . . ? 
C1 C2 C26 119.1(3) . . ? 
C2 C3 C4 121.4(3) . . ? 
C2 C3 H3 119.3 . . ? 
C4 C3 H3 119.3 . . ? 
C3 C4 C5 120.8(3) . . ? 
C3 C4 H4 119.6 . . ? 
C5 C4 H4 119.6 . . ? 
C4 C5 C6 117.8(3) . . ? 
C4 C5 C7 120.7(3) . . ? 
C6 C5 C7 121.5(3) . . ? 
C1 C6 C5 121.2(3) . . ? 
C1 C6 H6 119.4 . . ? 
C5 C6 H6 119.4 . . ? 
C12 C7 C8 116.9(3) . . ? 
C12 C7 C5 122.3(3) . . ? 
C8 C7 C5 120.7(3) . . ? 
C9 C8 C7 121.8(3) . . ? 
C9 C8 H8 119.1 . . ? 
C7 C8 H8 119.1 . . ? 
C8 C9 C10 119.9(3) . . ? 
C8 C9 H9 120.0 . . ? 
C10 C9 H9 120.0 . . ? 
O1 C10 C9 115.6(3) . . ? 
O1 C10 C11 124.2(3) . . ? 
C9 C10 C11 120.1(3) . . ? 
C12 C11 C10 118.5(3) . . ? 
C12 C11 H11 120.7 . . ? 
C10 C11 H11 120.7 . . ? 
C11 C12 C7 122.6(3) . . ? 
C11 C12 H12 118.7 . . ? 
C7 C12 H12 118.7 . . ? 
C18 C13 C14 119.6(3) . . ? 
C18 C13 C1 121.1(3) . . ? 
C14 C13 C1 119.2(3) . . ? 
C15 C14 C13 117.9(3) . . ? 
C15 C14 C25 121.7(3) . . ? 
C13 C14 C25 120.4(3) . . ? 
C16 C15 C14 121.8(3) . . ? 
C16 C15 H15 119.1 . . ? 
C14 C15 H15 119.1 . . ? 
C15 C16 C17 121.3(3) . . ? 
C15 C16 H16 119.4 . . ? 
C17 C16 H16 119.4 . . ? 
C16 C17 C18 117.1(3) . . ? 
C16 C17 C19 121.7(3) . . ? 
C18 C17 C19 121.2(3) . . ? 
C13 C18 C17 122.2(3) . . ? 
C13 C18 H18 118.9 . . ? 
C17 C18 H18 118.9 . . ? 
C24 C19 C20 117.2(3) . . ? 
C24 C19 C17 122.6(3) . . ? 
C20 C19 C17 120.2(3) . . ? 
C21 C20 C19 121.1(3) . . ? 
C21 C20 H20 119.4 . . ? 
C19 C20 H20 119.4 . . ? 
C20 C21 C22 120.6(3) . . ? 
C20 C21 H21 119.7 . . ? 
C22 C21 H21 119.7 . . ? 
O2 C22 C21 115.2(3) . . ? 
O2 C22 C23 125.2(3) . . ? 
C21 C22 C23 119.6(3) . . ? 
C22 C23 C24 119.6(3) . . ? 
C22 C23 H23 120.2 . . ? 
C24 C23 H23 120.2 . . ? 
C23 C24 C19 121.9(3) . . ? 
C23 C24 H24 119.1 . . ? 
C19 C24 H24 119.1 . . ? 
N1 C25 C14 110.2(3) . . ? 
N1 C25 H25A 109.6 . . ? 
C14 C25 H25A 109.6 . . ? 
N1 C25 H25B 109.6 . . ? 
C14 C25 H25B 109.6 . . ? 
H25A C25 H25B 108.1 . . ? 
N1 C26 C2 116.1(3) . . ? 
N1 C26 H26A 108.3 . . ? 
C2 C26 H26A 108.3 . . ? 
N1 C26 H26B 108.3 . . ? 
C2 C26 H26B 108.3 . . ? 
H26A C26 H26B 107.4 . . ? 
N1 C27 C31 105.8(3) . . ? 
N1 C27 C28 117.3(3) . . ? 
C31 C27 C28 112.2(3) . . ? 
N1 C27 H27 107.0 . . ? 
C31 C27 H27 107.0 . . ? 
C28 C27 H27 107.0 . . ? 
C29 C28 C30 109.8(3) . . ? 
C29 C28 C27 111.3(3) . . ? 
C30 C28 C27 112.2(3) . . ? 
C29 C28 H28 107.8 . . ? 
C30 C28 H28 107.8 . . ? 
C27 C28 H28 107.8 . . ? 
C28 C29 H29A 109.5 . . ? 
C28 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C28 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
C28 C30 H30A 109.5 . . ? 
C28 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
C28 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
O3 C31 C27 111.2(3) . . ? 
O3 C31 H31A 109.4 . . ? 
C27 C31 H31A 109.4 . . ? 
O3 C31 H31B 109.4 . . ? 
C27 C31 H31B 109.4 . . ? 
H31A C31 H31B 108.0 . . ? 
O2 C32 H32A 109.5 . . ? 
O2 C32 H32B 109.5 . . ? 
H32A C32 H32B 109.5 . . ? 
O2 C32 H32C 109.5 . . ? 
H32A C32 H32C 109.5 . . ? 
H32B C32 H32C 109.5 . . ? 
O1 C33 H33A 109.5 . . ? 
O1 C33 H33B 109.5 . . ? 
H33A C33 H33B 109.5 . . ? 
O1 C33 H33C 109.5 . . ? 
H33A C33 H33C 109.5 . . ? 
H33B C33 H33C 109.5 . . ? 
C39 C34 C35 118.6(3) . . ? 
C39 C34 C46 120.6(3) . . ? 
C35 C34 C46 120.7(3) . . ? 
C36 C35 C34 118.5(3) . . ? 
C36 C35 C59 121.4(3) . . ? 
C34 C35 C59 120.0(3) . . ? 
C37 C36 C35 122.4(3) . . ? 
C37 C36 H36 118.8 . . ? 
C35 C36 H36 118.8 . . ? 
C36 C37 C38 120.2(3) . . ? 
C36 C37 H37 119.9 . . ? 
C38 C37 H37 119.9 . . ? 
C39 C38 C37 117.5(3) . . ? 
C39 C38 C40 121.2(3) . . ? 
C37 C38 C40 121.3(3) . . ? 
C38 C39 C34 122.9(3) . . ? 
C38 C39 H39 118.6 . . ? 
C34 C39 H39 118.6 . . ? 
C45 C40 C41 116.6(3) . . ? 
C45 C40 C38 121.4(3) . . ? 
C41 C40 C38 122.0(3) . . ? 
C42 C41 C40 122.1(3) . . ? 
C42 C41 H41 119.0 . . ? 
C40 C41 H41 119.0 . . ? 
C41 C42 C43 120.3(3) . . ? 
C41 C42 H42 119.9 . . ? 
C43 C42 H42 119.9 . . ? 
O4 C43 C42 115.9(3) . . ? 
O4 C43 C44 124.5(3) . . ? 
C42 C43 C44 119.6(3) . . ? 
C45 C44 C43 119.0(3) . . ? 
C45 C44 H44 120.5 . . ? 
C43 C44 H44 120.5 . . ? 
C44 C45 C40 122.4(3) . . ? 
C44 C45 H45 118.8 . . ? 
C40 C45 H45 118.8 . . ? 
C51 C46 C47 119.6(3) . . ? 
C51 C46 C34 121.3(3) . . ? 
C47 C46 C34 118.9(3) . . ? 
C48 C47 C46 118.7(3) . . ? 
C48 C47 C58 120.6(3) . . ? 
C46 C47 C58 120.3(3) . . ? 
C49 C48 C47 121.2(3) . . ? 
C49 C48 H48 119.4 . . ? 
C47 C48 H48 119.4 . . ? 
C48 C49 C50 120.9(3) . . ? 
C48 C49 H49 119.6 . . ? 
C50 C49 H49 119.6 . . ? 
C51 C50 C49 118.1(3) . . ? 
C51 C50 C52 122.0(3) . . ? 
C49 C50 C52 119.9(3) . . ? 
C50 C51 C46 121.4(3) . . ? 
C50 C51 H51 119.3 . . ? 
C46 C51 H51 119.3 . . ? 
C57 C52 C53 117.3(3) . . ? 
C57 C52 C50 122.5(3) . . ? 
C53 C52 C50 120.2(3) . . ? 
C54 C53 C52 121.6(3) . . ? 
C54 C53 H53 119.2 . . ? 
C52 C53 H53 119.2 . . ? 
C55 C54 C53 119.8(3) . . ? 
C55 C54 H54 120.1 . . ? 
C53 C54 H54 120.1 . . ? 
O5 C55 C54 114.9(3) . . ? 
O5 C55 C56 124.6(3) . . ? 
C54 C55 C56 120.4(3) . . ? 
C55 C56 C57 119.6(3) . . ? 
C55 C56 H56 120.2 . . ? 
C57 C56 H56 120.2 . . ? 
C56 C57 C52 121.2(3) . . ? 
C56 C57 H57 119.4 . . ? 
C52 C57 H57 119.4 . . ? 
N2 C58 C47 117.6(3) . . ? 
N2 C58 H58A 107.9 . . ? 
C47 C58 H58A 107.9 . . ? 
N2 C58 H58B 107.9 . . ? 
C47 C58 H58B 107.9 . . ? 
H58A C58 H58B 107.2 . . ? 
N2 C59 C35 109.1(3) . . ? 
N2 C59 H59A 109.9 . . ? 
C35 C59 H59A 109.9 . . ? 
N2 C59 H59B 109.9 . . ? 
C35 C59 H59B 109.9 . . ? 
H59A C59 H59B 108.3 . . ? 
N2 C60 C61 119.5(3) . . ? 
N2 C60 C64 106.3(3) . . ? 
C61 C60 C64 111.4(3) . . ? 
N2 C60 H60 106.3 . . ? 
C61 C60 H60 106.3 . . ? 
C64 C60 H60 106.3 . . ? 
C63 C61 C62 108.8(3) . . ? 
C63 C61 C60 112.9(3) . . ? 
C62 C61 C60 109.5(3) . . ? 
C63 C61 H61 108.5 . . ? 
C62 C61 H61 108.5 . . ? 
C60 C61 H61 108.5 . . ? 
C61 C62 H62A 109.5 . . ? 
C61 C62 H62B 109.5 . . ? 
H62A C62 H62B 109.5 . . ? 
C61 C62 H62C 109.5 . . ? 
H62A C62 H62C 109.5 . . ? 
H62B C62 H62C 109.5 . . ? 
C61 C63 H63A 109.5 . . ? 
C61 C63 H63B 109.5 . . ? 
H63A C63 H63B 109.5 . . ? 
C61 C63 H63C 109.5 . . ? 
H63A C63 H63C 109.5 . . ? 
H63B C63 H63C 109.5 . . ? 
O6 C64 C60 109.7(3) . . ? 
O6 C64 H64A 109.7 . . ? 
C60 C64 H64A 109.7 . . ? 
O6 C64 H64B 109.7 . . ? 
C60 C64 H64B 109.7 . . ? 
H64A C64 H64B 108.2 . . ? 
O5 C65 H65A 109.5 . . ? 
O5 C65 H65B 109.5 . . ? 
H65A C65 H65B 109.5 . . ? 
O5 C65 H65C 109.5 . . ? 
H65A C65 H65C 109.5 . . ? 
H65B C65 H65C 109.5 . . ? 
O4 C66 H66A 109.5 . . ? 
O4 C66 H66B 109.5 . . ? 
H66A C66 H66B 109.5 . . ? 
O4 C66 H66C 109.5 . . ? 
H66A C66 H66C 109.5 . . ? 
H66B C66 H66C 109.5 . . ? 
C72 C67 C68 119.5(3) . . ? 
C72 C67 C79 120.7(3) . . ? 
C68 C67 C79 119.5(3) . . ? 
C69 C68 C67 118.2(3) . . ? 
C69 C68 C92 121.3(3) . . ? 
C67 C68 C92 120.0(3) . . ? 
C70 C69 C68 122.0(3) . . ? 
C70 C69 H69 119.0 . . ? 
C68 C69 H69 119.0 . . ? 
C69 C70 C71 120.8(3) . . ? 
C69 C70 H70 119.6 . . ? 
C71 C70 H70 119.6 . . ? 
C72 C71 C70 117.0(3) . . ? 
C72 C71 C73 122.4(3) . . ? 
C70 C71 C73 120.4(3) . . ? 
C67 C72 C71 122.3(3) . . ? 
C67 C72 H72 118.8 . . ? 
C71 C72 H72 118.8 . . ? 
C74 C73 C78 117.1(3) . . ? 
C74 C73 C71 121.1(3) . . ? 
C78 C73 C71 121.6(3) . . ? 
C73 C74 C75 122.4(3) . . ? 
C73 C74 H74 118.8 . . ? 
C75 C74 H74 118.8 . . ? 
C76 C75 C74 119.5(3) . . ? 
C76 C75 H75 120.3 . . ? 
C74 C75 H75 120.3 . . ? 
O7 C76 C75 124.1(3) . . ? 
O7 C76 C77 116.4(3) . . ? 
C75 C76 C77 119.5(3) . . ? 
C78 C77 C76 120.4(3) . . ? 
C78 C77 H77 119.8 . . ? 
C76 C77 H77 119.8 . . ? 
C77 C78 C73 121.1(3) . . ? 
C77 C78 H78 119.5 . . ? 
C73 C78 H78 119.5 . . ? 
C84 C79 C80 119.2(3) . . ? 
C84 C79 C67 119.5(3) . . ? 
C80 C79 C67 121.2(3) . . ? 
C81 C80 C79 118.1(3) . . ? 
C81 C80 C91 120.5(3) . . ? 
C79 C80 C91 121.3(3) . . ? 
C82 C81 C80 121.6(3) . . ? 
C82 C81 H81 119.2 . . ? 
C80 C81 H81 119.2 . . ? 
C81 C82 C83 120.7(3) . . ? 
C81 C82 H82 119.7 . . ? 
C83 C82 H82 119.7 . . ? 
C82 C83 C84 117.4(3) . . ? 
C82 C83 C85 122.3(3) . . ? 
C84 C83 C85 120.2(3) . . ? 
C79 C84 C83 122.9(3) . . ? 
C79 C84 H84 118.5 . . ? 
C83 C84 H84 118.5 . . ? 
C90 C85 C86 117.6(3) . . ? 
C90 C85 C83 120.2(3) . . ? 
C86 C85 C83 122.1(3) . . ? 
C87 C86 C85 120.8(3) . . ? 
C87 C86 H86 119.6 . . ? 
C85 C86 H86 119.6 . . ? 
C88 C87 C86 120.4(3) . . ? 
C88 C87 H87 119.8 . . ? 
C86 C87 H87 119.8 . . ? 
C87 C88 O8 116.2(3) . . ? 
C87 C88 C89 120.2(3) . . ? 
O8 C88 C89 123.7(3) . . ? 
C88 C89 C90 118.4(3) . . ? 
C88 C89 H89 120.8 . . ? 
C90 C89 H89 120.8 . . ? 
C85 C90 C89 122.6(3) . . ? 
C85 C90 H90 118.7 . . ? 
C89 C90 H90 118.7 . . ? 
N3 C91 C80 112.6(3) . . ? 
N3 C91 H91A 109.1 . . ? 
C80 C91 H91A 109.1 . . ? 
N3 C91 H91B 109.1 . . ? 
C80 C91 H91B 109.1 . . ? 
H91A C91 H91B 107.8 . . ? 
N3 C92 C68 117.4(3) . . ? 
N3 C92 H92A 108.0 . . ? 
C68 C92 H92A 108.0 . . ? 
N3 C92 H92B 108.0 . . ? 
C68 C92 H92B 108.0 . . ? 
H92A C92 H92B 107.2 . . ? 
N3 C93 C97 106.6(2) . . ? 
N3 C93 C94 117.4(2) . . ? 
C97 C93 C94 112.4(3) . . ? 
N3 C93 H93 106.6 . . ? 
C97 C93 H93 106.6 . . ? 
C94 C93 H93 106.6 . . ? 
C95 C94 C96 109.0(3) . . ? 
C95 C94 C93 112.3(3) . . ? 
C96 C94 C93 110.3(2) . . ? 
C95 C94 H94 108.4 . . ? 
C96 C94 H94 108.4 . . ? 
C93 C94 H94 108.4 . . ? 
C94 C95 H95A 109.5 . . ? 
C94 C95 H95B 109.5 . . ? 
H95A C95 H95B 109.5 . . ? 
C94 C95 H95C 109.5 . . ? 
H95A C95 H95C 109.5 . . ? 
H95B C95 H95C 109.5 . . ? 
C94 C96 H96A 109.5 . . ? 
C94 C96 H96B 109.5 . . ? 
H96A C96 H96B 109.5 . . ? 
C94 C96 H96C 109.5 . . ? 
H96A C96 H96C 109.5 . . ? 
H96B C96 H96C 109.5 . . ? 
O9 C97 C93 111.0(3) . . ? 
O9 C97 H97A 109.4 . . ? 
C93 C97 H97A 109.4 . . ? 
O9 C97 H97B 109.4 . . ? 
C93 C97 H97B 109.4 . . ? 
H97A C97 H97B 108.0 . . ? 
O8 C98 H98A 109.5 . . ? 
O8 C98 H98B 109.5 . . ? 
H98A C98 H98B 109.5 . . ? 
O8 C98 H98C 109.5 . . ? 
H98A C98 H98C 109.5 . . ? 
H98B C98 H98C 109.5 . . ? 
O7 C99 H99A 109.5 . . ? 
O7 C99 H99B 109.5 . . ? 
H99A C99 H99B 109.5 . . ? 
O7 C99 H99C 109.5 . . ? 
H99A C99 H99C 109.5 . . ? 
H99B C99 H99C 109.5 . . ? 
C105 C100 C101 119.6(3) . . ? 
C105 C100 C112 120.4(3) . . ? 
C101 C100 C112 120.0(3) . . ? 
C102 C101 C100 117.7(3) . . ? 
C102 C101 C125 121.9(3) . . ? 
C100 C101 C125 119.9(3) . . ? 
C103 C102 C101 121.8(3) . . ? 
C103 C102 H102 119.1 . . ? 
C101 C102 H102 119.1 . . ? 
C102 C103 C104 121.4(3) . . ? 
C102 C103 H103 119.3 . . ? 
C104 C103 H103 119.3 . . ? 
C105 C104 C103 116.5(3) . . ? 
C105 C104 C106 121.9(3) . . ? 
C103 C104 C106 121.5(3) . . ? 
C100 C105 C104 122.8(3) . . ? 
C100 C105 H105 118.6 . . ? 
C104 C105 H105 118.6 . . ? 
C107 C106 C111 116.3(3) . . ? 
C107 C106 C104 122.1(3) . . ? 
C111 C106 C104 121.4(3) . . ? 
C108 C107 C106 122.8(3) . . ? 
C108 C107 H107 118.6 . . ? 
C106 C107 H107 118.6 . . ? 
C107 C108 C109 119.6(3) . . ? 
C107 C108 H108 120.2 . . ? 
C109 C108 H108 120.2 . . ? 
O11 C109 C108 124.7(3) . . ? 
O11 C109 C110 116.1(3) . . ? 
C108 C109 C110 119.1(3) . . ? 
C111 C110 C109 120.5(3) . . ? 
C111 C110 H110 119.7 . . ? 
C109 C110 H110 119.7 . . ? 
C110 C111 C106 121.5(3) . . ? 
C110 C111 H111 119.2 . . ? 
C106 C111 H111 119.2 . . ? 
C117 C112 C113 119.5(3) . . ? 
C117 C112 C100 118.9(3) . . ? 
C113 C112 C100 121.6(3) . . ? 
C114 C113 C112 118.3(3) . . ? 
C114 C113 C124 121.4(3) . . ? 
C112 C113 C124 120.2(3) . . ? 
C115 C114 C113 121.5(3) . . ? 
C115 C114 H114 119.2 . . ? 
C113 C114 H114 119.2 . . ? 
C114 C115 C116 121.1(3) . . ? 
C114 C115 H115 119.5 . . ? 
C116 C115 H115 119.5 . . ? 
C115 C116 C117 118.0(3) . . ? 
C115 C116 C118 122.0(3) . . ? 
C117 C116 C118 119.9(3) . . ? 
C116 C117 C112 121.6(3) . . ? 
C116 C117 H117 119.2 . . ? 
C112 C117 H117 119.2 . . ? 
C123 C118 C119 117.4(3) . . ? 
C123 C118 C116 121.5(3) . . ? 
C119 C118 C116 121.0(3) . . ? 
C120 C119 C118 120.8(3) . . ? 
C120 C119 H119 119.6 . . ? 
C118 C119 H119 119.6 . . ? 
C121 C120 C119 120.3(3) . . ? 
C121 C120 H120 119.8 . . ? 
C119 C120 H120 119.8 . . ? 
O10 C121 C120 116.2(3) . . ? 
O10 C121 C122 123.9(3) . . ? 
C120 C121 C122 119.9(3) . . ? 
C123 C122 C121 119.1(3) . . ? 
C123 C122 H122 120.4 . . ? 
C121 C122 H122 120.4 . . ? 
C122 C123 C118 122.4(3) . . ? 
C122 C123 H123 118.8 . . ? 
C118 C123 H123 118.8 . . ? 
N4 C124 C113 111.4(3) . . ? 
N4 C124 H12A 109.3 . . ? 
C113 C124 H12A 109.3 . . ? 
N4 C124 H12B 109.3 . . ? 
C113 C124 H12B 109.3 . . ? 
H12A C124 H12B 108.0 . . ? 
N4 C125 C101 117.9(3) . . ? 
N4 C125 H12C 107.8 . . ? 
C101 C125 H12C 107.8 . . ? 
N4 C125 H12D 107.8 . . ? 
C101 C125 H12D 107.8 . . ? 
H12C C125 H12D 107.2 . . ? 
N4 C126 C127 117.6(3) . . ? 
N4 C126 C130 107.5(2) . . ? 
C127 C126 C130 108.9(2) . . ? 
N4 C126 H126 107.5 . . ? 
C127 C126 H126 107.5 . . ? 
C130 C126 H126 107.5 . . ? 
C129 C127 C128 109.1(3) . . ? 
C129 C127 C126 112.7(2) . . ? 
C128 C127 C126 110.8(3) . . ? 
C129 C127 H127 108.0 . . ? 
C128 C127 H127 108.0 . . ? 
C126 C127 H127 108.0 . . ? 
C127 C128 H12E 109.5 . . ? 
C127 C128 H12F 109.5 . . ? 
H12E C128 H12F 109.5 . . ? 
C127 C128 H12G 109.5 . . ? 
H12E C128 H12G 109.5 . . ? 
H12F C128 H12G 109.5 . . ? 
C127 C129 H12H 109.5 . . ? 
C127 C129 H12I 109.5 . . ? 
H12H C129 H12I 109.5 . . ? 
C127 C129 H12J 109.5 . . ? 
H12H C129 H12J 109.5 . . ? 
H12I C129 H12J 109.5 . . ? 
O12 C130 C126 113.3(2) . . ? 
O12 C130 H13A 108.9 . . ? 
C126 C130 H13A 108.9 . . ? 
O12 C130 H13B 108.9 . . ? 
C126 C130 H13B 108.9 . . ? 
H13A C130 H13B 107.7 . . ? 
O11 C131 H13C 109.5 . . ? 
O11 C131 H13D 109.5 . . ? 
H13C C131 H13D 109.5 . . ? 
O11 C131 H13E 109.5 . . ? 
H13C C131 H13E 109.5 . . ? 
H13D C131 H13E 109.5 . . ? 
O10 C132 H13F 109.5 . . ? 
O10 C132 H13G 109.5 . . ? 
H13F C132 H13G 109.5 . . ? 
O10 C132 H13H 109.5 . . ? 
H13F C132 H13H 109.5 . . ? 
H13G C132 H13H 109.5 . . ? 
C25 N1 C27 118.0(3) . . ? 
C25 N1 C26 113.1(2) . . ? 
C27 N1 C26 117.6(3) . . ? 
C59 N2 C58 114.3(2) . . ? 
C59 N2 C60 118.4(3) . . ? 
C58 N2 C60 117.9(2) . . ? 
C92 N3 C91 114.0(2) . . ? 
C92 N3 C93 117.5(2) . . ? 
C91 N3 C93 116.9(2) . . ? 
C125 N4 C124 113.9(2) . . ? 
C125 N4 C126 116.7(2) . . ? 
C124 N4 C126 116.4(2) . . ? 
C10 O1 C33 117.6(3) . . ? 
C22 O2 C32 117.1(3) . . ? 
C31 O3 H3A 109.5 . . ? 
C43 O4 C66 117.4(3) . . ? 
C55 O5 C65 117.3(3) . . ? 
C64 O6 H6A 109.5 . . ? 
C76 O7 C99 116.8(3) . . ? 
C88 O8 C98 116.4(3) . . ? 
C97 O9 H9A 109.5 . . ? 
C121 O10 C132 116.9(3) . . ? 
C109 O11 C131 116.9(3) . . ? 
C130 O12 H12K 109.5 . . ? 
  
_diffrn_measured_fraction_theta_max    0.989 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.989 
_refine_diff_density_max    0.229 
_refine_diff_density_min   -0.255 
_refine_diff_density_rms    0.046 
