 
data_0504em 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_absolute_configuration syn
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C34 H62 N2 O4' 
_chemical_formula_weight          562.86 
 
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            'monoclinic' 
_symmetry_space_group_name_H-M    'P2(1)' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    12.2424(15) 
_cell_length_b                    17.278(2) 
_cell_length_c                    16.7260(19) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  98.199(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      3501.8(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             'colorless' 
_exptl_crystal_size_max           0.28 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.068 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1248 
_exptl_absorpt_coefficient_mu     0.068 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.9811 
_exptl_absorpt_correction_T_max   0.9918 
_exptl_absorpt_process_details    'sadabs' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       298(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker Smart Apex' 
_diffrn_measurement_method        'Phi-Omega scan'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             11933 
_diffrn_reflns_av_R_equivalents   0.0453 
_diffrn_reflns_av_sigmaI/netI     0.0633 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.23 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              6369 
_reflns_number_gt                 5344 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker Smart Apex'  
_computing_cell_refinement        'Bruker Smart Apex' 
_computing_data_reduction         'SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Mercury 2.3' 
_computing_publication_material   'Shelxl-97' 
 
_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)+(0.1050P)²+3.0189P] 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    1(3) 
_refine_ls_number_reflns          6369 
_refine_ls_number_parameters      727 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.1194 
_refine_ls_R_factor_gt            0.1042 
_refine_ls_wR_factor_ref          0.2529 
_refine_ls_wR_factor_gt           0.2406 
_refine_ls_goodness_of_fit_ref    1.219 
_refine_ls_restrained_S_all       1.219 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_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_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
O1 O 0.3682(6) 0.1465(6) 0.7679(4) 0.109(3) Uani 1 1 d . . . 
C2 C 0.4081(8) 0.1762(5) 0.7097(5) 0.053(2) Uani 1 1 d . . . 
O3 O 0.5067(5) 0.1742(4) 0.7037(4) 0.075(2) Uani 1 1 d . . . 
C4 C 0.3269(6) 0.2155(5) 0.6442(4) 0.038(2) Uani 1 1 d . . . 
C5 C 0.3618(11) 0.2988(6) 0.6418(7) 0.103(4) Uani 1 1 d . . . 
H5A H 0.3649 0.3211 0.6947 0.155 Uiso 1 1 calc R . . 
H5B H 0.3095 0.3268 0.6044 0.155 Uiso 1 1 calc R . . 
H5C H 0.4334 0.3017 0.6249 0.155 Uiso 1 1 calc R . . 
C6 C 0.2042(7) 0.2061(10) 0.6545(6) 0.103(5) Uani 1 1 d . . . 
H6A H 0.1919 0.1556 0.6769 0.123 Uiso 1 1 calc R . . 
H6B H 0.1833 0.2453 0.6910 0.123 Uiso 1 1 calc R . . 
C7 C 0.1370(7) 0.2146(7) 0.5734(5) 0.076(3) Uani 1 1 d . . . 
H7A H 0.1014 0.2649 0.5685 0.092 Uiso 1 1 calc R . . 
H7B H 0.0804 0.1749 0.5653 0.092 Uiso 1 1 calc R . . 
C8 C 0.2146(6) 0.2064(5) 0.5125(4) 0.0379(19) Uani 1 1 d . . . 
H8 H 0.2293 0.2583 0.4929 0.045 Uiso 1 1 calc R . . 
C9 C 0.1729(8) 0.1573(6) 0.4402(5) 0.057(2) Uani 1 1 d . . . 
O10 O 0.0887(6) 0.1185(5) 0.4417(5) 0.102(3) Uani 1 1 d . . . 
O11 O 0.2200(7) 0.1638(6) 0.3806(4) 0.107(3) Uani 1 1 d . . . 
C12 C 0.3228(6) 0.1750(5) 0.5589(4) 0.044(2) Uani 1 1 d . . . 
C13 C 0.4168(9) 0.1987(11) 0.5154(7) 0.122(6) Uani 1 1 d . . . 
H13A H 0.4429 0.2489 0.5338 0.184 Uiso 1 1 calc R . . 
H13B H 0.3920 0.2004 0.4584 0.184 Uiso 1 1 calc R . . 
H13C H 0.4757 0.1618 0.5263 0.184 Uiso 1 1 calc R . . 
C14 C 0.3230(10) 0.0891(6) 0.5689(9) 0.109(5) Uani 1 1 d . . . 
H14A H 0.3095 0.0649 0.5168 0.164 Uiso 1 1 calc R . . 
H14B H 0.2661 0.0744 0.6000 0.164 Uiso 1 1 calc R . . 
H14C H 0.3934 0.0727 0.5964 0.164 Uiso 1 1 calc R . . 
O15 O 1.0013(6) 0.9638(5) 0.2355(4) 0.093(3) Uani 1 1 d . . . 
C16 C 0.9077(5) 0.9405(5) 0.2278(5) 0.0369(19) Uani 1 1 d . . . 
O17 O 0.8553(5) 0.9337(5) 0.2842(3) 0.079(2) Uani 1 1 d . . . 
C18 C 0.8565(6) 0.9107(4) 0.1427(4) 0.0360(19) Uani 1 1 d . . . 
C19 C 0.8326(9) 0.8243(7) 0.1501(7) 0.085(4) Uani 1 1 d . . . 
H19A H 0.7748 0.8173 0.1826 0.128 Uiso 1 1 calc R . . 
H19B H 0.8981 0.7984 0.1749 0.128 Uiso 1 1 calc R . . 
H19C H 0.8099 0.8030 0.0973 0.128 Uiso 1 1 calc R . . 
C20 C 0.9340(7) 0.9219(8) 0.0773(5) 0.086(4) Uani 1 1 d . . . 
H20A H 0.9832 0.9654 0.0909 0.103 Uiso 1 1 calc R . . 
H20B H 0.9779 0.8758 0.0728 0.103 Uiso 1 1 calc R . . 
C21 C 0.8569(7) 0.9373(8) -0.0026(5) 0.077(3) Uani 1 1 d . . . 
H21A H 0.8742 0.9869 -0.0251 0.093 Uiso 1 1 calc R . . 
H21B H 0.8657 0.8972 -0.0418 0.093 Uiso 1 1 calc R . . 
C22 C 0.7386(6) 0.9375(5) 0.0173(4) 0.0372(18) Uani 1 1 d . . . 
H22 H 0.7110 0.8843 0.0104 0.045 Uiso 1 1 calc R . . 
C23 C 0.6606(8) 0.9878(5) -0.0363(4) 0.046(2) Uani 1 1 d . . . 
O24 O 0.6997(6) 1.0310(5) -0.0841(4) 0.096(3) Uani 1 1 d . . . 
O25 O 0.5614(6) 0.9851(4) -0.0314(4) 0.077(2) Uani 1 1 d . . . 
C26 C 0.7507(5) 0.9557(5) 0.1066(4) 0.040(2) Uani 1 1 d . . . 
C27 C 0.6485(6) 0.9303(7) 0.1440(5) 0.074(3) Uani 1 1 d . . . 
H27A H 0.5877 0.9639 0.1254 0.111 Uiso 1 1 calc R . . 
H27B H 0.6645 0.9332 0.2018 0.111 Uiso 1 1 calc R . . 
H27C H 0.6296 0.8781 0.1281 0.111 Uiso 1 1 calc R . . 
C28 C 0.7675(8) 1.0426(5) 0.1204(6) 0.066(3) Uani 1 1 d . . . 
H28A H 0.8353 1.0583 0.1026 0.099 Uiso 1 1 calc R . . 
H28B H 0.7707 1.0539 0.1769 0.099 Uiso 1 1 calc R . . 
H28C H 0.7071 1.0703 0.0904 0.099 Uiso 1 1 calc R . . 
N29 N 0.9257(5) 1.0084(4) 0.4236(4) 0.0488(18) Uani 1 1 d . . . 
H29A H 0.9125 0.9853 0.3750 0.059 Uiso 1 1 calc R . . 
H29B H 0.9818 1.0416 0.4217 0.059 Uiso 1 1 calc R . . 
C30 C 0.8243(7) 1.0562(6) 0.4337(5) 0.054(2) Uani 1 1 d . . . 
H30 H 0.8375 1.0824 0.4861 0.065 Uiso 1 1 calc R . . 
C31 C 0.8077(7) 1.1165(5) 0.3686(5) 0.056(2) Uani 1 1 d . . . 
H31A H 0.8716 1.1502 0.3738 0.068 Uiso 1 1 calc R . . 
H31B H 0.8017 1.0914 0.3163 0.068 Uiso 1 1 calc R . . 
C32 C 0.7066(9) 1.1640(8) 0.3726(7) 0.092(4) Uani 1 1 d . . . 
H32A H 0.6965 1.2004 0.3279 0.110 Uiso 1 1 calc R . . 
H32B H 0.7150 1.1933 0.4226 0.110 Uiso 1 1 calc R . . 
C33 C 0.6057(9) 1.1110(8) 0.3683(8) 0.094(4) Uani 1 1 d . . . 
H33A H 0.5408 1.1419 0.3731 0.113 Uiso 1 1 calc R . . 
H33B H 0.5940 1.0851 0.3163 0.113 Uiso 1 1 calc R . . 
C34 C 0.6206(8) 1.0521(8) 0.4339(7) 0.084(3) Uani 1 1 d . . . 
H34A H 0.5566 1.0183 0.4283 0.100 Uiso 1 1 calc R . . 
H34B H 0.6252 1.0780 0.4857 0.100 Uiso 1 1 calc R . . 
C35 C 0.7235(7) 1.0035(6) 0.4324(6) 0.064(3) Uani 1 1 d . . . 
H35A H 0.7151 0.9718 0.3840 0.076 Uiso 1 1 calc R . . 
H35B H 0.7338 0.9694 0.4789 0.076 Uiso 1 1 calc R . . 
C36 C 0.9650(8) 0.9482(6) 0.4830(6) 0.066(3) Uani 1 1 d . . . 
H36 H 0.9102 0.9065 0.4767 0.079 Uiso 1 1 calc R . . 
C37 C 0.9761(9) 0.9748(6) 0.5698(5) 0.073(3) Uani 1 1 d . . . 
H37A H 0.9046 0.9909 0.5825 0.087 Uiso 1 1 calc R . . 
H37B H 1.0256 1.0189 0.5776 0.087 Uiso 1 1 calc R . . 
C38 C 1.0208(11) 0.9095(8) 0.6254(6) 0.102(4) Uani 1 1 d . . . 
H38A H 1.0296 0.9275 0.6808 0.123 Uiso 1 1 calc R . . 
H38B H 0.9681 0.8673 0.6202 0.123 Uiso 1 1 calc R . . 
C39 C 1.1282(10) 0.8809(8) 0.6067(7) 0.097(4) Uani 1 1 d . . . 
H39A H 1.1540 0.8392 0.6435 0.116 Uiso 1 1 calc R . . 
H39B H 1.1821 0.9223 0.6142 0.116 Uiso 1 1 calc R . . 
C40 C 1.1175(10) 0.8518(8) 0.5208(7) 0.097(4) Uani 1 1 d . . . 
H40A H 1.1892 0.8353 0.5090 0.116 Uiso 1 1 calc R . . 
H40B H 1.0684 0.8075 0.5146 0.116 Uiso 1 1 calc R . . 
C41 C 1.0730(7) 0.9141(7) 0.4623(5) 0.072(3) Uani 1 1 d . . . 
H41A H 1.0604 0.8927 0.4082 0.086 Uiso 1 1 calc R . . 
H41B H 1.1274 0.9550 0.4631 0.086 Uiso 1 1 calc R . . 
N42 N 0.1577(5) 0.0785(5) 0.2533(4) 0.056(2) Uani 1 1 d . . . 
H42A H 0.1049 0.0438 0.2599 0.068 Uiso 1 1 calc R . . 
H42B H 0.1747 0.1036 0.3006 0.068 Uiso 1 1 calc R . . 
C43 C 0.1084(7) 0.1362(6) 0.1919(5) 0.056(2) Uani 1 1 d . . . 
H43 H 0.0843 0.1089 0.1411 0.068 Uiso 1 1 calc R . . 
C44 C 0.1907(9) 0.1964(7) 0.1771(9) 0.104(5) Uani 1 1 d . . . 
H44A H 0.2533 0.1723 0.1573 0.125 Uiso 1 1 calc R . . 
H44B H 0.2173 0.2233 0.2270 0.125 Uiso 1 1 calc R . . 
C45 C 0.1354(11) 0.2530(8) 0.1152(12) 0.146(8) Uani 1 1 d . . . 
H45A H 0.1141 0.2261 0.0645 0.175 Uiso 1 1 calc R . . 
H45B H 0.1878 0.2930 0.1061 0.175 Uiso 1 1 calc R . . 
C46 C 0.0325(12) 0.2910(9) 0.1417(12) 0.144(7) Uani 1 1 d . . . 
H46A H 0.0538 0.3222 0.1897 0.173 Uiso 1 1 calc R . . 
H46B H -0.0027 0.3246 0.0992 0.173 Uiso 1 1 calc R . . 
C47 C -0.0440(10) 0.2309(7) 0.1588(9) 0.104(5) Uani 1 1 d . . . 
H47A H -0.0722 0.2044 0.1089 0.125 Uiso 1 1 calc R . . 
H47B H -0.1061 0.2545 0.1796 0.125 Uiso 1 1 calc R . . 
C48 C 0.0103(7) 0.1714(7) 0.2203(6) 0.074(3) Uani 1 1 d . . . 
H48A H 0.0324 0.1967 0.2719 0.089 Uiso 1 1 calc R . . 
H48B H -0.0425 0.1312 0.2280 0.089 Uiso 1 1 calc R . . 
C49 C 0.2583(6) 0.0342(6) 0.2383(5) 0.051(2) Uani 1 1 d . . . 
H49 H 0.3191 0.0710 0.2380 0.061 Uiso 1 1 calc R . . 
C50 C 0.2883(9) -0.0198(8) 0.3043(6) 0.094(4) Uani 1 1 d . . . 
H50A H 0.2258 -0.0533 0.3084 0.112 Uiso 1 1 calc R . . 
H50B H 0.3033 0.0092 0.3543 0.112 Uiso 1 1 calc R . . 
C51 C 0.3922(10) -0.0718(9) 0.2954(9) 0.112(4) Uani 1 1 d . . . 
H51A H 0.4581 -0.0401 0.3005 0.135 Uiso 1 1 calc R . . 
H51B H 0.4018 -0.1107 0.3376 0.135 Uiso 1 1 calc R . . 
C52 C 0.3746(8) -0.1101(6) 0.2143(8) 0.081(3) Uani 1 1 d . . . 
H52A H 0.4412 -0.1376 0.2060 0.098 Uiso 1 1 calc R . . 
H52B H 0.3154 -0.1477 0.2127 0.098 Uiso 1 1 calc R . . 
C53 C 0.3465(9) -0.0531(7) 0.1487(7) 0.084(3) Uani 1 1 d . . . 
H53A H 0.3355 -0.0798 0.0972 0.101 Uiso 1 1 calc R . . 
H53B H 0.4075 -0.0173 0.1484 0.101 Uiso 1 1 calc R . . 
C54 C 0.2429(7) -0.0082(6) 0.1590(5) 0.062(3) Uani 1 1 d . . . 
H54A H 0.2265 0.0285 0.1151 0.074 Uiso 1 1 calc R . . 
H54B H 0.1811 -0.0436 0.1570 0.074 Uiso 1 1 calc R . . 
N55 N 0.6613(5) 0.0707(4) 0.7590(4) 0.0410(16) Uani 1 1 d . . . 
H55A H 0.6048 0.1043 0.7493 0.049 Uiso 1 1 calc R . . 
H55B H 0.6675 0.0577 0.8116 0.049 Uiso 1 1 calc R . . 
C56 C 0.7633(6) 0.1121(5) 0.7464(5) 0.042(2) Uani 1 1 d . . . 
H56 H 0.8264 0.0778 0.7623 0.050 Uiso 1 1 calc R . . 
C57 C 0.7643(8) 0.1364(6) 0.6621(5) 0.061(3) Uani 1 1 d . . . 
H57A H 0.6997 0.1680 0.6448 0.073 Uiso 1 1 calc R . . 
H57B H 0.7600 0.0909 0.6278 0.073 Uiso 1 1 calc R . . 
C58 C 0.8678(8) 0.1824(7) 0.6513(6) 0.071(3) Uani 1 1 d . . . 
H58A H 0.9324 0.1498 0.6641 0.085 Uiso 1 1 calc R . . 
H58B H 0.8637 0.1989 0.5956 0.085 Uiso 1 1 calc R . . 
C59 C 0.8780(8) 0.2515(7) 0.7055(7) 0.077(3) Uani 1 1 d . . . 
H59A H 0.9467 0.2780 0.7012 0.092 Uiso 1 1 calc R . . 
H59B H 0.8179 0.2870 0.6882 0.092 Uiso 1 1 calc R . . 
C60 C 0.8753(9) 0.2294(7) 0.7912(7) 0.082(3) Uani 1 1 d . . . 
H60A H 0.8748 0.2758 0.8237 0.098 Uiso 1 1 calc R . . 
H60B H 0.9415 0.2003 0.8110 0.098 Uiso 1 1 calc R . . 
C61 C 0.7741(7) 0.1806(6) 0.8001(5) 0.054(2) Uani 1 1 d . . . 
H61A H 0.7787 0.1635 0.8557 0.065 Uiso 1 1 calc R . . 
H61B H 0.7086 0.2124 0.7880 0.065 Uiso 1 1 calc R . . 
C62 C 0.6302(7) -0.0010(5) 0.7101(4) 0.043(2) Uani 1 1 d . . . 
H62 H 0.6121 0.0145 0.6534 0.051 Uiso 1 1 calc R . . 
C63 C 0.7212(8) -0.0605(6) 0.7155(6) 0.071(3) Uani 1 1 d . . . 
H63A H 0.7859 -0.0376 0.6977 0.085 Uiso 1 1 calc R . . 
H63B H 0.7408 -0.0766 0.7712 0.085 Uiso 1 1 calc R . . 
C64 C 0.6860(12) -0.1300(7) 0.6642(8) 0.103(4) Uani 1 1 d . . . 
H64A H 0.7444 -0.1684 0.6707 0.124 Uiso 1 1 calc R . . 
H64B H 0.6726 -0.1149 0.6078 0.124 Uiso 1 1 calc R . . 
C65 C 0.5809(12) -0.1648(7) 0.6889(9) 0.110(5) Uani 1 1 d . . . 
H65A H 0.5970 -0.1851 0.7434 0.132 Uiso 1 1 calc R . . 
H65B H 0.5565 -0.2075 0.6531 0.132 Uiso 1 1 calc R . . 
C66 C 0.4876(10) -0.1041(8) 0.6854(7) 0.092(4) Uani 1 1 d . . . 
H66A H 0.4654 -0.0879 0.6299 0.110 Uiso 1 1 calc R . . 
H66B H 0.4240 -0.1268 0.7050 0.110 Uiso 1 1 calc R . . 
C67 C 0.5274(7) -0.0346(6) 0.7367(5) 0.060(3) Uani 1 1 d . . . 
H67A H 0.4699 0.0044 0.7320 0.072 Uiso 1 1 calc R . . 
H67B H 0.5430 -0.0501 0.7929 0.072 Uiso 1 1 calc R . . 
N68 N 0.4141(5) 0.0998(4) 0.9201(4) 0.0404(17) Uani 1 1 d . . . 
H68A H 0.4122 0.1138 0.8681 0.049 Uiso 1 1 calc R . . 
H68B H 0.4685 0.0648 0.9312 0.049 Uiso 1 1 calc R . . 
C69 C 0.4452(7) 0.1710(5) 0.9724(5) 0.050(2) Uani 1 1 d . . . 
H69 H 0.3869 0.2097 0.9592 0.060 Uiso 1 1 calc R . . 
C70 C 0.5496(8) 0.2036(6) 0.9507(5) 0.061(3) Uani 1 1 d . . . 
H70A H 0.5389 0.2165 0.8936 0.073 Uiso 1 1 calc R . . 
H70B H 0.6070 0.1646 0.9596 0.073 Uiso 1 1 calc R . . 
C71 C 0.5873(10) 0.2749(7) 0.9988(8) 0.098(4) Uani 1 1 d . . . 
H71A H 0.5348 0.3166 0.9854 0.117 Uiso 1 1 calc R . . 
H71B H 0.6585 0.2915 0.9861 0.117 Uiso 1 1 calc R . . 
C72 C 0.5961(11) 0.2555(7) 1.0895(8) 0.103(4) Uani 1 1 d . . . 
H72A H 0.6559 0.2189 1.1036 0.124 Uiso 1 1 calc R . . 
H72B H 0.6142 0.3023 1.1207 0.124 Uiso 1 1 calc R . . 
C73 C 0.4898(9) 0.2211(7) 1.1126(7) 0.089(4) Uani 1 1 d . . . 
H73A H 0.5021 0.2050 1.1687 0.107 Uiso 1 1 calc R . . 
H73B H 0.4322 0.2602 1.1066 0.107 Uiso 1 1 calc R . . 
C74 C 0.4535(8) 0.1531(6) 1.0599(6) 0.068(3) Uani 1 1 d . . . 
H74A H 0.5057 0.1111 1.0728 0.082 Uiso 1 1 calc R . . 
H74B H 0.3822 0.1356 1.0715 0.082 Uiso 1 1 calc R . . 
C75 C 0.3077(6) 0.0609(5) 0.9283(5) 0.049(2) Uani 1 1 d . . . 
H75 H 0.3139 0.0396 0.9831 0.059 Uiso 1 1 calc R . . 
C76 C 0.2098(7) 0.1132(6) 0.9165(6) 0.062(3) Uani 1 1 d . . . 
H76A H 0.2056 0.1387 0.8645 0.074 Uiso 1 1 calc R . . 
H76B H 0.2182 0.1529 0.9580 0.074 Uiso 1 1 calc R . . 
C77 C 0.1031(7) 0.0684(7) 0.9204(7) 0.074(3) Uani 1 1 d . . . 
H77A H 0.1038 0.0477 0.9744 0.089 Uiso 1 1 calc R . . 
H77B H 0.0406 0.1033 0.9093 0.089 Uiso 1 1 calc R . . 
C78 C 0.0902(8) 0.0025(8) 0.8596(7) 0.087(4) Uani 1 1 d . . . 
H78A H 0.0238 -0.0265 0.8650 0.104 Uiso 1 1 calc R . . 
H78B H 0.0825 0.0235 0.8053 0.104 Uiso 1 1 calc R . . 
C79 C 0.1851(8) -0.0491(7) 0.8720(7) 0.077(3) Uani 1 1 d . . . 
H79A H 0.1760 -0.0890 0.8308 0.092 Uiso 1 1 calc R . . 
H79B H 0.1877 -0.0742 0.9241 0.092 Uiso 1 1 calc R . . 
C80 C 0.2934(8) -0.0073(6) 0.8689(6) 0.066(3) Uani 1 1 d . . . 
H80A H 0.2954 0.0116 0.8146 0.079 Uiso 1 1 calc R . . 
H80B H 0.3540 -0.0434 0.8821 0.079 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 
O1 C2 1.259(10) . ? 
C2 O3 1.226(10) 1 ? 
C2 O3 1.226(10) . ? 
C2 O1 1.259(10) 1 ? 
C2 C4 1.530(12) . ? 
C4 C5 1.503(14) . ? 
C4 C6 1.546(12) . ? 
C4 C12 1.583(10) . ? 
C5 H5A 0.9600 . ? 
C5 H5B 0.9600 . ? 
C5 H5C 0.9600 . ? 
C6 C7 1.490(13) . ? 
C6 H6A 0.9700 . ? 
C6 H6B 0.9700 . ? 
C7 C8 1.496(10) . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
C8 C9 1.506(11) . ? 
C8 C12 1.535(10) . ? 
C8 H8 0.9800 . ? 
C9 O11 1.226(10) 1 ? 
C9 O11 1.226(10) . ? 
C9 O10 1.233(11) . ? 
C12 C14 1.495(14) . ? 
C12 C13 1.504(13) . ? 
C13 H13A 0.9600 . ? 
C13 H13B 0.9600 . ? 
C13 H13C 0.9600 . ? 
C14 H14A 0.9600 . ? 
C14 H14B 0.9600 . ? 
C14 H14C 0.9600 . ? 
O15 C16 1.203(8) . ? 
C16 O17 1.220(8) 1 ? 
C16 O17 1.220(8) . ? 
C16 C18 1.559(10) . ? 
C18 C19 1.529(14) . ? 
C18 C26 1.557(10) . ? 
C18 C20 1.558(10) . ? 
C19 H19A 0.9600 . ? 
C19 H19B 0.9600 . ? 
C19 H19C 0.9600 . ? 
C20 C21 1.545(13) . ? 
C20 H20A 0.9700 . ? 
C20 H20B 0.9700 . ? 
C21 C22 1.532(11) . ? 
C21 H21A 0.9700 . ? 
C21 H21B 0.9700 . ? 
C22 C23 1.493(11) . ? 
C22 C26 1.513(10) . ? 
C22 H22 0.9800 . ? 
C23 O25 1.229(10) . ? 
C23 O24 1.239(10) . ? 
C26 C28 1.529(12) . ? 
C26 C27 1.540(10) . ? 
C27 H27A 0.9600 . ? 
C27 H27B 0.9600 . ? 
C27 H27C 0.9600 . ? 
C28 H28A 0.9600 . ? 
C28 H28B 0.9600 . ? 
C28 H28C 0.9600 . ? 
N29 C36 1.471(12) . ? 
N29 C30 1.520(11) . ? 
N29 H29A 0.9000 . ? 
N29 H29B 0.9000 . ? 
C30 C31 1.499(12) . ? 
C30 C35 1.532(12) . ? 
C30 H30 0.9800 . ? 
C31 C32 1.495(14) . ? 
C31 H31A 0.9700 . ? 
C31 H31B 0.9700 . ? 
C32 C33 1.532(16) . ? 
C32 H32A 0.9700 . ? 
C32 H32B 0.9700 . ? 
C33 C34 1.488(16) . ? 
C33 H33A 0.9700 . ? 
C33 H33B 0.9700 . ? 
C34 C35 1.516(14) . ? 
C34 H34A 0.9700 . ? 
C34 H34B 0.9700 . ? 
C35 H35A 0.9700 . ? 
C35 H35B 0.9700 . ? 
C36 C37 1.511(12) . ? 
C36 C41 1.532(13) . ? 
C36 H36 0.9800 . ? 
C37 C38 1.514(15) . ? 
C37 H37A 0.9700 . ? 
C37 H37B 0.9700 . ? 
C38 C39 1.479(15) . ? 
C38 H38A 0.9700 . ? 
C38 H38B 0.9700 . ? 
C39 C40 1.509(15) . ? 
C39 H39A 0.9700 . ? 
C39 H39B 0.9700 . ? 
C40 C41 1.503(16) . ? 
C40 H40A 0.9700 . ? 
C40 H40B 0.9700 . ? 
C41 H41A 0.9700 . ? 
C41 H41B 0.9700 . ? 
N42 C43 1.495(12) . ? 
N42 C49 1.501(11) . ? 
N42 H42A 0.9000 . ? 
N42 H42B 0.9000 . ? 
C43 C48 1.484(12) . ? 
C43 C44 1.493(13) . ? 
C43 H43 0.9800 . ? 
C44 C45 1.511(18) . ? 
C44 H44A 0.9700 . ? 
C44 H44B 0.9700 . ? 
C45 C46 1.541(15) . ? 
C45 H45A 0.9700 . ? 
C45 H45B 0.9700 . ? 
C46 C47 1.455(18) . ? 
C46 H46A 0.9700 . ? 
C46 H46B 0.9700 . ? 
C47 C48 1.537(15) . ? 
C47 H47A 0.9700 . ? 
C47 H47B 0.9700 . ? 
C48 H48A 0.9700 . ? 
C48 H48B 0.9700 . ? 
C49 C50 1.452(15) . ? 
C49 C54 1.503(12) . ? 
C49 H49 0.9800 . ? 
C50 C51 1.581(16) . ? 
C50 H50A 0.9700 . ? 
C50 H50B 0.9700 . ? 
C51 C52 1.496(17) . ? 
C51 H51A 0.9700 . ? 
C51 H51B 0.9700 . ? 
C52 C53 1.478(14) . ? 
C52 H52A 0.9700 . ? 
C52 H52B 0.9700 . ? 
C53 C54 1.517(12) . ? 
C53 H53A 0.9700 . ? 
C53 H53B 0.9700 . ? 
C54 H54A 0.9700 . ? 
C54 H54B 0.9700 . ? 
N55 C56 1.480(9) . ? 
N55 C62 1.504(10) . ? 
N55 H55A 0.9000 . ? 
N55 H55B 0.9000 . ? 
C56 C57 1.474(11) . ? 
C56 C61 1.481(12) . ? 
C56 H56 0.9800 . ? 
C57 C58 1.527(13) . ? 
C57 H57A 0.9700 . ? 
C57 H57B 0.9700 . ? 
C58 C59 1.493(15) . ? 
C58 H58A 0.9700 . ? 
C58 H58B 0.9700 . ? 
C59 C60 1.487(14) . ? 
C59 H59A 0.9700 . ? 
C59 H59B 0.9700 . ? 
C60 C61 1.523(13) . ? 
C60 H60A 0.9700 . ? 
C60 H60B 0.9700 . ? 
C61 H61A 0.9700 . ? 
C61 H61B 0.9700 . ? 
C62 C63 1.509(12) . ? 
C62 C67 1.510(11) . ? 
C62 H62 0.9800 . ? 
C63 C64 1.501(15) . ? 
C63 H63A 0.9700 . ? 
C63 H63B 0.9700 . ? 
C64 C65 1.529(16) . ? 
C64 H64A 0.9700 . ? 
C64 H64B 0.9700 . ? 
C65 C66 1.546(17) . ? 
C65 H65A 0.9700 . ? 
C65 H65B 0.9700 . ? 
C66 C67 1.515(14) . ? 
C66 H66A 0.9700 . ? 
C66 H66B 0.9700 . ? 
C67 H67A 0.9700 . ? 
C67 H67B 0.9700 . ? 
N68 C75 1.489(9) . ? 
N68 C69 1.524(10) . ? 
N68 H68A 0.9000 . ? 
N68 H68B 0.9000 . ? 
C69 C74 1.485(12) . ? 
C69 C70 1.490(11) . ? 
C69 H69 0.9800 . ? 
C70 C71 1.507(15) . ? 
C70 H70A 0.9700 . ? 
C70 H70B 0.9700 . ? 
C71 C72 1.542(17) . ? 
C71 H71A 0.9700 . ? 
C71 H71B 0.9700 . ? 
C72 C73 1.530(15) . ? 
C72 H72A 0.9700 . ? 
C72 H72B 0.9700 . ? 
C73 C74 1.499(14) . ? 
C73 H73A 0.9700 . ? 
C73 H73B 0.9700 . ? 
C74 H74A 0.9700 . ? 
C74 H74B 0.9700 . ? 
C75 C76 1.493(11) . ? 
C75 C80 1.535(13) . ? 
C75 H75 0.9800 . ? 
C76 C77 1.527(13) . ? 
C76 H76A 0.9700 . ? 
C76 H76B 0.9700 . ? 
C77 C78 1.520(15) . ? 
C77 H77A 0.9700 . ? 
C77 H77B 0.9700 . ? 
C78 C79 1.455(15) . ? 
C78 H78A 0.9700 . ? 
C78 H78B 0.9700 . ? 
C79 C80 1.517(13) . ? 
C79 H79A 0.9700 . ? 
C79 H79B 0.9700 . ? 
C80 H80A 0.9700 . ? 
C80 H80B 0.9700 . ? 
 
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  
O3 C2 O1 123.2(9) 1 1 ? 
O3 C2 O1 123.2(9) . 1 ? 
O3 C2 O1 123.2(9) 1 . ? 
O3 C2 O1 123.2(9) . . ? 
O3 C2 C4 120.0(8) 1 . ? 
O3 C2 C4 120.0(8) . . ? 
O1 C2 C4 116.8(8) 1 . ? 
O1 C2 C4 116.8(8) . . ? 
C5 C4 C2 106.6(7) . . ? 
C5 C4 C6 112.9(9) . . ? 
C2 C4 C6 114.6(7) . . ? 
C5 C4 C12 111.9(8) . . ? 
C2 C4 C12 112.5(6) . . ? 
C6 C4 C12 98.5(7) . . ? 
C4 C5 H5A 109.5 . . ? 
C4 C5 H5B 109.5 . . ? 
H5A C5 H5B 109.5 . . ? 
C4 C5 H5C 109.5 . . ? 
H5A C5 H5C 109.5 . . ? 
H5B C5 H5C 109.5 . . ? 
C7 C6 C4 107.9(7) . . ? 
C7 C6 H6A 110.1 . . ? 
C4 C6 H6A 110.1 . . ? 
C7 C6 H6B 110.1 . . ? 
C4 C6 H6B 110.1 . . ? 
H6A C6 H6B 108.4 . . ? 
C6 C7 C8 106.8(7) . . ? 
C6 C7 H7A 110.4 . . ? 
C8 C7 H7A 110.4 . . ? 
C6 C7 H7B 110.4 . . ? 
C8 C7 H7B 110.4 . . ? 
H7A C7 H7B 108.6 . . ? 
C7 C8 C9 115.1(7) . . ? 
C7 C8 C12 105.9(6) . . ? 
C9 C8 C12 112.2(7) . . ? 
C7 C8 H8 107.8 . . ? 
C9 C8 H8 107.8 . . ? 
C12 C8 H8 107.8 . . ? 
O11 C9 O11 0.0(3) 1 . ? 
O11 C9 O10 123.9(9) 1 . ? 
O11 C9 O10 123.9(9) . . ? 
O11 C9 C8 117.1(8) 1 . ? 
O11 C9 C8 117.1(8) . . ? 
O10 C9 C8 118.6(8) . . ? 
O11 O11 C9 0(10) 1 . ? 
C14 C12 C13 109.6(10) . . ? 
C14 C12 C8 113.2(7) . . ? 
C13 C12 C8 108.9(7) . . ? 
C14 C12 C4 109.9(8) . . ? 
C13 C12 C4 112.8(8) . . ? 
C8 C12 C4 102.4(6) . . ? 
C12 C13 H13A 109.5 . . ? 
C12 C13 H13B 109.5 . . ? 
H13A C13 H13B 109.5 . . ? 
C12 C13 H13C 109.5 . . ? 
H13A C13 H13C 109.5 . . ? 
H13B C13 H13C 109.5 . . ? 
C12 C14 H14A 109.5 . . ? 
C12 C14 H14B 109.5 . . ? 
H14A C14 H14B 109.5 . . ? 
C12 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
O15 C16 O17 123.2(7) . 1 ? 
O15 C16 O17 123.2(7) . . ? 
O15 C16 C18 117.4(7) . . ? 
O17 C16 C18 119.1(6) 1 . ? 
O17 C16 C18 119.1(6) . . ? 
C19 C18 C26 111.2(7) . . ? 
C19 C18 C20 108.7(8) . . ? 
C26 C18 C20 102.8(6) . . ? 
C19 C18 C16 107.8(7) . . ? 
C26 C18 C16 113.1(6) . . ? 
C20 C18 C16 113.2(6) . . ? 
C18 C19 H19A 109.5 . . ? 
C18 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C18 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C21 C20 C18 105.7(6) . . ? 
C21 C20 H20A 110.6 . . ? 
C18 C20 H20A 110.6 . . ? 
C21 C20 H20B 110.6 . . ? 
C18 C20 H20B 110.6 . . ? 
H20A C20 H20B 108.7 . . ? 
C22 C21 C20 106.9(6) . . ? 
C22 C21 H21A 110.3 . . ? 
C20 C21 H21A 110.3 . . ? 
C22 C21 H21B 110.3 . . ? 
C20 C21 H21B 110.3 . . ? 
H21A C21 H21B 108.6 . . ? 
C23 C22 C26 115.8(6) . . ? 
C23 C22 C21 114.5(7) . . ? 
C26 C22 C21 104.7(6) . . ? 
C23 C22 H22 107.1 . . ? 
C26 C22 H22 107.1 . . ? 
C21 C22 H22 107.1 . . ? 
O25 C23 O24 122.8(9) . . ? 
O25 C23 C22 119.4(8) . . ? 
O24 C23 C22 117.8(8) . . ? 
C22 C26 C28 110.2(7) . . ? 
C22 C26 C27 111.8(6) . . ? 
C28 C26 C27 108.6(8) . . ? 
C22 C26 C18 103.7(6) . . ? 
C28 C26 C18 110.2(6) . . ? 
C27 C26 C18 112.3(7) . . ? 
C26 C27 H27A 109.5 . . ? 
C26 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C26 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C26 C28 H28A 109.5 . . ? 
C26 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C26 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C36 N29 C30 120.2(6) . . ? 
C36 N29 H29A 107.3 . . ? 
C30 N29 H29A 107.3 . . ? 
C36 N29 H29B 107.3 . . ? 
C30 N29 H29B 107.3 . . ? 
H29A N29 H29B 106.9 . . ? 
C31 C30 N29 109.0(7) . . ? 
C31 C30 C35 112.2(8) . . ? 
N29 C30 C35 110.1(7) . . ? 
C31 C30 H30 108.5 . . ? 
N29 C30 H30 108.5 . . ? 
C35 C30 H30 108.5 . . ? 
C32 C31 C30 112.1(8) . . ? 
C32 C31 H31A 109.2 . . ? 
C30 C31 H31A 109.2 . . ? 
C32 C31 H31B 109.2 . . ? 
C30 C31 H31B 109.2 . . ? 
H31A C31 H31B 107.9 . . ? 
C31 C32 C33 109.7(10) . . ? 
C31 C32 H32A 109.7 . . ? 
C33 C32 H32A 109.7 . . ? 
C31 C32 H32B 109.7 . . ? 
C33 C32 H32B 109.7 . . ? 
H32A C32 H32B 108.2 . . ? 
C34 C33 C32 111.2(10) . . ? 
C34 C33 H33A 109.4 . . ? 
C32 C33 H33A 109.4 . . ? 
C34 C33 H33B 109.4 . . ? 
C32 C33 H33B 109.4 . . ? 
H33A C33 H33B 108.0 . . ? 
C33 C34 C35 112.4(9) . . ? 
C33 C34 H34A 109.1 . . ? 
C35 C34 H34A 109.1 . . ? 
C33 C34 H34B 109.1 . . ? 
C35 C34 H34B 109.1 . . ? 
H34A C34 H34B 107.9 . . ? 
C34 C35 C30 109.9(9) . . ? 
C34 C35 H35A 109.7 . . ? 
C30 C35 H35A 109.7 . . ? 
C34 C35 H35B 109.7 . . ? 
C30 C35 H35B 109.7 . . ? 
H35A C35 H35B 108.2 . . ? 
N29 C36 C37 114.2(8) . . ? 
N29 C36 C41 109.3(7) . . ? 
C37 C36 C41 111.9(8) . . ? 
N29 C36 H36 107.1 . . ? 
C37 C36 H36 107.1 . . ? 
C41 C36 H36 107.1 . . ? 
C36 C37 C38 109.8(9) . . ? 
C36 C37 H37A 109.7 . . ? 
C38 C37 H37A 109.7 . . ? 
C36 C37 H37B 109.7 . . ? 
C38 C37 H37B 109.7 . . ? 
H37A C37 H37B 108.2 . . ? 
C39 C38 C37 112.0(10) . . ? 
C39 C38 H38A 109.2 . . ? 
C37 C38 H38A 109.2 . . ? 
C39 C38 H38B 109.2 . . ? 
C37 C38 H38B 109.2 . . ? 
H38A C38 H38B 107.9 . . ? 
C38 C39 C40 110.7(9) . . ? 
C38 C39 H39A 109.5 . . ? 
C40 C39 H39A 109.5 . . ? 
C38 C39 H39B 109.5 . . ? 
C40 C39 H39B 109.5 . . ? 
H39A C39 H39B 108.1 . . ? 
C41 C40 C39 110.8(10) . . ? 
C41 C40 H40A 109.5 . . ? 
C39 C40 H40A 109.5 . . ? 
C41 C40 H40B 109.5 . . ? 
C39 C40 H40B 109.5 . . ? 
H40A C40 H40B 108.1 . . ? 
C40 C41 C36 111.9(9) . . ? 
C40 C41 H41A 109.2 . . ? 
C36 C41 H41A 109.2 . . ? 
C40 C41 H41B 109.2 . . ? 
C36 C41 H41B 109.2 . . ? 
H41A C41 H41B 107.9 . . ? 
C43 N42 C49 119.1(6) . . ? 
C43 N42 H42A 107.5 . . ? 
C49 N42 H42A 107.5 . . ? 
C43 N42 H42B 107.5 . . ? 
C49 N42 H42B 107.5 . . ? 
H42A N42 H42B 107.0 . . ? 
C48 C43 C44 111.3(9) . . ? 
C48 C43 N42 108.6(7) . . ? 
C44 C43 N42 111.2(8) . . ? 
C48 C43 H43 108.5 . . ? 
C44 C43 H43 108.5 . . ? 
N42 C43 H43 108.5 . . ? 
C43 C44 C45 108.5(10) . . ? 
C43 C44 H44A 110.0 . . ? 
C45 C44 H44A 110.0 . . ? 
C43 C44 H44B 110.0 . . ? 
C45 C44 H44B 110.0 . . ? 
H44A C44 H44B 108.4 . . ? 
C44 C45 C46 112.6(12) . . ? 
C44 C45 H45A 109.1 . . ? 
C46 C45 H45A 109.1 . . ? 
C44 C45 H45B 109.1 . . ? 
C46 C45 H45B 109.1 . . ? 
H45A C45 H45B 107.8 . . ? 
C47 C46 C45 109.1(12) . . ? 
C47 C46 H46A 109.9 . . ? 
C45 C46 H46A 109.9 . . ? 
C47 C46 H46B 109.9 . . ? 
C45 C46 H46B 109.9 . . ? 
H46A C46 H46B 108.3 . . ? 
C46 C47 C48 112.3(11) . . ? 
C46 C47 H47A 109.1 . . ? 
C48 C47 H47A 109.1 . . ? 
C46 C47 H47B 109.1 . . ? 
C48 C47 H47B 109.1 . . ? 
H47A C47 H47B 107.9 . . ? 
C43 C48 C47 110.6(8) . . ? 
C43 C48 H48A 109.5 . . ? 
C47 C48 H48A 109.5 . . ? 
C43 C48 H48B 109.5 . . ? 
C47 C48 H48B 109.5 . . ? 
H48A C48 H48B 108.1 . . ? 
C50 C49 N42 109.0(7) . . ? 
C50 C49 C54 110.2(9) . . ? 
N42 C49 C54 113.2(6) . . ? 
C50 C49 H49 108.1 . . ? 
N42 C49 H49 108.1 . . ? 
C54 C49 H49 108.1 . . ? 
C49 C50 C51 114.4(10) . . ? 
C49 C50 H50A 108.7 . . ? 
C51 C50 H50A 108.7 . . ? 
C49 C50 H50B 108.7 . . ? 
C51 C50 H50B 108.7 . . ? 
H50A C50 H50B 107.6 . . ? 
C52 C51 C50 108.9(10) . . ? 
C52 C51 H51A 109.9 . . ? 
C50 C51 H51A 109.9 . . ? 
C52 C51 H51B 109.9 . . ? 
C50 C51 H51B 109.9 . . ? 
H51A C51 H51B 108.3 . . ? 
C53 C52 C51 111.5(10) . . ? 
C53 C52 H52A 109.3 . . ? 
C51 C52 H52A 109.3 . . ? 
C53 C52 H52B 109.3 . . ? 
C51 C52 H52B 109.3 . . ? 
H52A C52 H52B 108.0 . . ? 
C52 C53 C54 111.5(8) . . ? 
C52 C53 H53A 109.3 . . ? 
C54 C53 H53A 109.3 . . ? 
C52 C53 H53B 109.3 . . ? 
C54 C53 H53B 109.3 . . ? 
H53A C53 H53B 108.0 . . ? 
C49 C54 C53 110.3(8) . . ? 
C49 C54 H54A 109.6 . . ? 
C53 C54 H54A 109.6 . . ? 
C49 C54 H54B 109.6 . . ? 
C53 C54 H54B 109.6 . . ? 
H54A C54 H54B 108.1 . . ? 
C56 N55 C62 118.2(6) . . ? 
C56 N55 H55A 107.8 . . ? 
C62 N55 H55A 107.8 . . ? 
C56 N55 H55B 107.8 . . ? 
C62 N55 H55B 107.8 . . ? 
H55A N55 H55B 107.1 . . ? 
C57 C56 N55 113.4(7) . . ? 
C57 C56 C61 109.9(7) . . ? 
N55 C56 C61 107.7(6) . . ? 
C57 C56 H56 108.6 . . ? 
N55 C56 H56 108.6 . . ? 
C61 C56 H56 108.6 . . ? 
C56 C57 C58 112.4(8) . . ? 
C56 C57 H57A 109.1 . . ? 
C58 C57 H57A 109.1 . . ? 
C56 C57 H57B 109.1 . . ? 
C58 C57 H57B 109.1 . . ? 
H57A C57 H57B 107.8 . . ? 
C59 C58 C57 110.1(7) . . ? 
C59 C58 H58A 109.6 . . ? 
C57 C58 H58A 109.6 . . ? 
C59 C58 H58B 109.6 . . ? 
C57 C58 H58B 109.6 . . ? 
H58A C58 H58B 108.2 . . ? 
C60 C59 C58 111.6(9) . . ? 
C60 C59 H59A 109.3 . . ? 
C58 C59 H59A 109.3 . . ? 
C60 C59 H59B 109.3 . . ? 
C58 C59 H59B 109.3 . . ? 
H59A C59 H59B 108.0 . . ? 
C59 C60 C61 111.5(9) . . ? 
C59 C60 H60A 109.3 . . ? 
C61 C60 H60A 109.3 . . ? 
C59 C60 H60B 109.3 . . ? 
C61 C60 H60B 109.3 . . ? 
H60A C60 H60B 108.0 . . ? 
C56 C61 C60 112.7(7) . . ? 
C56 C61 H61A 109.0 . . ? 
C60 C61 H61A 109.0 . . ? 
C56 C61 H61B 109.0 . . ? 
C60 C61 H61B 109.0 . . ? 
H61A C61 H61B 107.8 . . ? 
N55 C62 C63 113.7(7) . . ? 
N55 C62 C67 108.2(6) . . ? 
C63 C62 C67 111.1(7) . . ? 
N55 C62 H62 107.9 . . ? 
C63 C62 H62 107.9 . . ? 
C67 C62 H62 107.9 . . ? 
C64 C63 C62 111.2(9) . . ? 
C64 C63 H63A 109.4 . . ? 
C62 C63 H63A 109.4 . . ? 
C64 C63 H63B 109.4 . . ? 
C62 C63 H63B 109.4 . . ? 
H63A C63 H63B 108.0 . . ? 
C63 C64 C65 110.1(9) . . ? 
C63 C64 H64A 109.6 . . ? 
C65 C64 H64A 109.6 . . ? 
C63 C64 H64B 109.6 . . ? 
C65 C64 H64B 109.6 . . ? 
H64A C64 H64B 108.1 . . ? 
C64 C65 C66 111.6(9) . . ? 
C64 C65 H65A 109.3 . . ? 
C66 C65 H65A 109.3 . . ? 
C64 C65 H65B 109.3 . . ? 
C66 C65 H65B 109.3 . . ? 
H65A C65 H65B 108.0 . . ? 
C67 C66 C65 109.9(10) . . ? 
C67 C66 H66A 109.7 . . ? 
C65 C66 H66A 109.7 . . ? 
C67 C66 H66B 109.7 . . ? 
C65 C66 H66B 109.7 . . ? 
H66A C66 H66B 108.2 . . ? 
C62 C67 C66 110.6(8) . . ? 
C62 C67 H67A 109.5 . . ? 
C66 C67 H67A 109.5 . . ? 
C62 C67 H67B 109.5 . . ? 
C66 C67 H67B 109.5 . . ? 
H67A C67 H67B 108.1 . . ? 
C75 N68 C69 117.5(6) . . ? 
C75 N68 H68A 107.9 . . ? 
C69 N68 H68A 107.9 . . ? 
C75 N68 H68B 107.9 . . ? 
C69 N68 H68B 107.9 . . ? 
H68A N68 H68B 107.2 . . ? 
C74 C69 C70 112.2(8) . . ? 
C74 C69 N68 111.9(7) . . ? 
C70 C69 N68 108.6(6) . . ? 
C74 C69 H69 108.0 . . ? 
C70 C69 H69 108.0 . . ? 
N68 C69 H69 108.0 . . ? 
C69 C70 C71 112.8(8) . . ? 
C69 C70 H70A 109.0 . . ? 
C71 C70 H70A 109.0 . . ? 
C69 C70 H70B 109.0 . . ? 
C71 C70 H70B 109.0 . . ? 
H70A C70 H70B 107.8 . . ? 
C70 C71 C72 108.8(9) . . ? 
C70 C71 H71A 109.9 . . ? 
C72 C71 H71A 109.9 . . ? 
C70 C71 H71B 109.9 . . ? 
C72 C71 H71B 109.9 . . ? 
H71A C71 H71B 108.3 . . ? 
C73 C72 C71 112.9(11) . . ? 
C73 C72 H72A 109.0 . . ? 
C71 C72 H72A 109.0 . . ? 
C73 C72 H72B 109.0 . . ? 
C71 C72 H72B 109.0 . . ? 
H72A C72 H72B 107.8 . . ? 
C74 C73 C72 110.3(9) . . ? 
C74 C73 H73A 109.6 . . ? 
C72 C73 H73A 109.6 . . ? 
C74 C73 H73B 109.6 . . ? 
C72 C73 H73B 109.6 . . ? 
H73A C73 H73B 108.1 . . ? 
C69 C74 C73 112.9(9) . . ? 
C69 C74 H74A 109.0 . . ? 
C73 C74 H74A 109.0 . . ? 
C69 C74 H74B 109.0 . . ? 
C73 C74 H74B 109.0 . . ? 
H74A C74 H74B 107.8 . . ? 
N68 C75 C76 114.2(7) . . ? 
N68 C75 C80 108.0(6) . . ? 
C76 C75 C80 111.3(8) . . ? 
N68 C75 H75 107.7 . . ? 
C76 C75 H75 107.7 . . ? 
C80 C75 H75 107.7 . . ? 
C75 C76 C77 111.3(8) . . ? 
C75 C76 H76A 109.4 . . ? 
C77 C76 H76A 109.4 . . ? 
C75 C76 H76B 109.4 . . ? 
C77 C76 H76B 109.4 . . ? 
H76A C76 H76B 108.0 . . ? 
C78 C77 C76 111.1(8) . . ? 
C78 C77 H77A 109.4 . . ? 
C76 C77 H77A 109.4 . . ? 
C78 C77 H77B 109.4 . . ? 
C76 C77 H77B 109.4 . . ? 
H77A C77 H77B 108.0 . . ? 
C79 C78 C77 111.0(9) . . ? 
C79 C78 H78A 109.4 . . ? 
C77 C78 H78A 109.4 . . ? 
C79 C78 H78B 109.4 . . ? 
C77 C78 H78B 109.4 . . ? 
H78A C78 H78B 108.0 . . ? 
C78 C79 C80 112.8(9) . . ? 
C78 C79 H79A 109.0 . . ? 
C80 C79 H79A 109.0 . . ? 
C78 C79 H79B 109.0 . . ? 
C80 C79 H79B 109.0 . . ? 
H79A C79 H79B 107.8 . . ? 
C79 C80 C75 111.3(8) . . ? 
C79 C80 H80A 109.4 . . ? 
C75 C80 H80A 109.4 . . ? 
C79 C80 H80B 109.4 . . ? 
C75 C80 H80B 109.4 . . ? 
H80A C80 H80B 108.0 . . ? 
 
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N29 H29A O17  0.90 1.81 2.697(9) 166.7 1 
N29 H29B O10  0.90 1.86 2.742(10) 166.0 1_665 
N42 H42A O15  0.90 1.88 2.743(10) 159.5 1_445 
N42 H42B O11  0.90 1.72 2.612(9) 169.1 1 
N55 H55A O3  0.90 1.79 2.671(9) 164.1 1 
N55 H55B O24  0.90 1.79 2.687(9) 172.2 1_546 
N68 H68A O1  0.90 1.78 2.653(9) 163.5 1 
N68 H68B O25  0.90 1.84 2.725(9) 168.1 1_546 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              22.50 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    0.329 
_refine_diff_density_min   -0.206 
_refine_diff_density_rms    0.057 
