 
data_sl97 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C42 H86 I2 K2 N6 O14' 
_chemical_formula_weight          1231.17 
 
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   0.0000 
 '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' 
 'I'  'I'  -0.4742   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'K'  'K'   0.2009   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    11.2840(19) 
_cell_length_b                    11.851(2) 
_cell_length_c                    12.205(2) 
_cell_angle_alpha                 115.802(13) 
_cell_angle_beta                  91.908(15) 
_cell_angle_gamma                 95.465(14) 
_cell_volume                      1457.6(4) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.403 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              636 
_exptl_absorpt_coefficient_mu     1.281 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71070 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6084 
_diffrn_reflns_av_R_equivalents   0.0349 
_diffrn_reflns_av_sigmaI/netI     0.0689 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          1.82 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              4250 
_reflns_number_gt                 2501 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0676P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0070(9) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          4250 
_refine_ls_number_parameters      324 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0978 
_refine_ls_R_factor_gt            0.0521 
_refine_ls_wR_factor_ref          0.1249 
_refine_ls_wR_factor_gt           0.1119 
_refine_ls_goodness_of_fit_ref    0.902 
_refine_ls_restrained_S_all       0.902 
_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 
K1 K 0.41181(7) 0.30240(10) 0.13777(10) 0.0445(3) Uani 1 1 d . . . 
N1 N 0.1475(3) 0.2483(6) 0.0810(5) 0.0731(15) Uani 1 1 d . . . 
N2 N 0.6768(3) 0.3548(5) 0.1891(5) 0.0611(13) Uani 1 1 d . . . 
C11 C 0.1087(5) 0.3434(8) 0.0475(8) 0.096(3) Uani 1 1 d . . . 
H11A H 0.024(4) 0.3350(9) 0.0416(9) 0.101(4) Uiso 1 1 calc R . . 
H11B H 0.1335(12) 0.3270(12) -0.031(4) 0.101(4) Uiso 1 1 calc R . . 
C12 C 0.1544(5) 0.4758(8) 0.1335(9) 0.099(3) Uani 1 1 d . . . 
H12A H 0.1184(19) 0.532(3) 0.1103(14) 0.101(4) Uiso 1 1 calc R . . 
H12B H 0.1348(11) 0.4925(13) 0.214(4) 0.101(4) Uiso 1 1 calc R . . 
O11 O 0.2821(3) 0.4946(4) 0.1313(4) 0.0710(12) Uani 1 1 d . . . 
C13 C 0.3335(6) 0.6155(7) 0.2224(8) 0.087(2) Uani 1 1 d . . . 
H13A H 0.3268(7) 0.6193(7) 0.300(4) 0.101(4) Uiso 1 1 calc R . . 
H13B H 0.293(2) 0.679(3) 0.2175(8) 0.101(4) Uiso 1 1 calc R . . 
C14 C 0.4620(6) 0.6365(6) 0.2028(8) 0.085(2) Uani 1 1 d . . . 
H14A H 0.4704(8) 0.6215(9) 0.111(5) 0.101(4) Uiso 1 1 calc R . . 
H14B H 0.498(2) 0.732(5) 0.262(3) 0.101(4) Uiso 1 1 calc R . . 
O12 O 0.5246(3) 0.5516(4) 0.2273(4) 0.0711(12) Uani 1 1 d . . . 
C15 C 0.6487(5) 0.5701(7) 0.2130(8) 0.088(2) Uani 1 1 d . . . 
H15A H 0.6812(18) 0.663(5) 0.262(3) 0.101(4) Uiso 1 1 calc R . . 
H15B H 0.6613(9) 0.5451(14) 0.124(5) 0.101(4) Uiso 1 1 calc R . . 
C16 C 0.7135(5) 0.4900(7) 0.2567(9) 0.094(3) Uani 1 1 d . . . 
H16A H 0.788(4) 0.5045(11) 0.2519(9) 0.101(4) Uiso 1 1 calc R . . 
H16B H 0.7024(7) 0.5127(14) 0.332(4) 0.101(4) Uiso 1 1 calc R . . 
C21 C 0.0910(5) 0.2532(8) 0.1895(8) 0.093(2) Uani 1 1 d . . . 
H21A H 0.010(4) 0.213(2) 0.1652(14) 0.101(4) Uiso 1 1 calc R . . 
H21B H 0.0883(5) 0.340(4) 0.245(3) 0.101(4) Uiso 1 1 calc R . . 
C22 C 0.1523(5) 0.1916(9) 0.2547(8) 0.101(3) Uani 1 1 d . . . 
H22A H 0.107(2) 0.1943(9) 0.324(4) 0.101(4) Uiso 1 1 calc R . . 
H22B H 0.1574(5) 0.102(5) 0.198(3) 0.101(4) Uiso 1 1 calc R . . 
O21 O 0.2710(3) 0.2583(4) 0.2997(5) 0.0791(13) Uani 1 1 d . . . 
C23 C 0.3252(5) 0.2226(7) 0.3819(6) 0.0756(18) Uani 1 1 d . . . 
H23A H 0.3313(6) 0.135(5) 0.343(2) 0.101(4) Uiso 1 1 calc R . . 
H23B H 0.278(3) 0.2385(10) 0.448(4) 0.101(4) Uiso 1 1 calc R . . 
C24 C 0.4463(5) 0.2939(7) 0.4279(6) 0.0763(19) Uani 1 1 d . . . 
H24A H 0.4405(6) 0.382(5) 0.468(2) 0.101(4) Uiso 1 1 calc R . . 
H24B H 0.4816(19) 0.2703(13) 0.485(3) 0.101(4) Uiso 1 1 calc R . . 
O22 O 0.5180(3) 0.2670(4) 0.3287(3) 0.0603(10) Uani 1 1 d . . . 
C25 C 0.6406(5) 0.3140(7) 0.3686(7) 0.0743(19) Uani 1 1 d . . . 
H25A H 0.6725(17) 0.272(2) 0.417(3) 0.101(4) Uiso 1 1 calc R . . 
H25B H 0.6484(6) 0.407(5) 0.423(3) 0.101(4) Uiso 1 1 calc R . . 
C26 C 0.7111(5) 0.2884(7) 0.2600(7) 0.078(2) Uani 1 1 d . . . 
H26A H 0.793(4) 0.3127(13) 0.2869(14) 0.101(4) Uiso 1 1 calc R . . 
H26B H 0.7008(6) 0.201(4) 0.209(3) 0.101(4) Uiso 1 1 calc R . . 
C31 C 0.1168(5) 0.1220(8) -0.0176(8) 0.094(2) Uani 1 1 d . . . 
H31A H 0.022(4) 0.1115(10) -0.0504(15) 0.101(4) Uiso 1 1 calc R . . 
H31B H 0.1254(5) 0.053(3) 0.0196(17) 0.101(4) Uiso 1 1 calc R . . 
C32 C 0.1905(6) 0.0896(8) -0.1243(8) 0.094(3) Uani 1 1 d . . . 
H32A H 0.1539(18) -0.010(4) -0.201(4) 0.101(4) Uiso 1 1 calc R . . 
H32B H 0.1860(6) 0.163(3) -0.163(2) 0.101(4) Uiso 1 1 calc R . . 
O31 O 0.3114(3) 0.0898(4) -0.0849(4) 0.0661(11) Uani 1 1 d . . . 
C33 C 0.3844(6) 0.0628(7) -0.1837(6) 0.0759(19) Uani 1 1 d . . . 
H33A H 0.3862(6) 0.132(4) -0.2113(17) 0.101(4) Uiso 1 1 calc R . . 
H33B H 0.3510(19) -0.020(4) -0.255(4) 0.101(4) Uiso 1 1 calc R . . 
C34 C 0.5065(6) 0.0542(7) -0.1429(6) 0.080(2) Uani 1 1 d . . . 
H34A H 0.5040(6) -0.007(3) -0.1132(17) 0.101(4) Uiso 1 1 calc R . . 
H34B H 0.554(3) 0.0293(16) -0.209(4) 0.101(4) Uiso 1 1 calc R . . 
O32 O 0.5574(3) 0.1740(4) -0.0490(4) 0.0614(11) Uani 1 1 d . . . 
C35 C 0.6795(5) 0.1744(7) -0.0186(7) 0.081(2) Uani 1 1 d . . . 
H35A H 0.722(2) 0.1479(17) -0.091(4) 0.101(4) Uiso 1 1 calc R . . 
H35B H 0.6877(7) 0.116(3) 0.0163(18) 0.101(4) Uiso 1 1 calc R . . 
C36 C 0.7304(4) 0.3050(8) 0.0718(7) 0.081(2) Uani 1 1 d . . . 
H36A H 0.820(4) 0.3056(8) 0.0883(10) 0.101(4) Uiso 1 1 calc R . . 
H36B H 0.7209(5) 0.365(3) 0.0330(18) 0.101(4) Uiso 1 1 calc R . . 
I1 I 0.5000 0.0000 0.5000 0.0697(2) Uani 1 2 d S . . 
I2 I 0.0000 0.5000 0.5000 0.1091(3) Uani 1 2 d S . . 
O1 O 0.0935(6) 0.8652(8) 0.2291(8) 0.148(3) Uani 1 1 d . . . 
N3 N 0.0773(4) 0.8429(5) 0.4019(5) 0.0704(14) Uani 1 1 d . . . 
C1 C 0.1318(7) 0.8840(9) 0.3325(9) 0.098(3) Uani 1 1 d . . . 
H1 H 0.202(6) 0.929(4) 0.361(3) 0.101(4) Uiso 1 1 calc R . . 
C2 C -0.0374(6) 0.7670(9) 0.3583(9) 0.111(3) Uani 1 1 d . . . 
H2A H -0.0650(13) 0.7437(13) 0.418(2) 0.101(4) Uiso 1 1 calc R . . 
H2B H -0.0298(6) 0.694(3) 0.287(3) 0.101(4) Uiso 1 1 calc R . . 
H2C H -0.092(2) 0.814(2) 0.3420(11) 0.101(4) Uiso 1 1 calc R . . 
C3 C 0.1290(6) 0.8678(9) 0.5222(8) 0.112(3) Uani 1 1 d . . . 
H3A H 0.202(3) 0.913(2) 0.5370(10) 0.101(4) Uiso 1 1 calc R . . 
H3B H 0.1363(7) 0.793(3) 0.5251(8) 0.101(4) Uiso 1 1 calc R . . 
H3C H 0.0807(19) 0.912(2) 0.580(2) 0.101(4) 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 
N1 C11 1.453(9) . ? 
N1 C31 1.454(9) . ? 
N1 C21 1.469(9) . ? 
N2 C16 1.456(8) . ? 
N2 C26 1.465(8) . ? 
N2 C36 1.469(9) . ? 
C11 C12 1.485(10) . ? 
C11 H11A 0.9499 . ? 
C11 H11B 0.9499 . ? 
C12 O11 1.439(7) . ? 
C12 H12A 0.9504 . ? 
C12 H12B 0.9504 . ? 
O11 C13 1.428(8) . ? 
C13 C14 1.492(10) . ? 
C13 H13A 0.9381 . ? 
C13 H13B 0.9381 . ? 
C14 O12 1.409(7) . ? 
C14 H14A 1.0693 . ? 
C14 H14B 1.0693 . ? 
O12 C15 1.425(8) . ? 
C15 C16 1.506(10) . ? 
C15 H15A 1.0175 . ? 
C15 H15B 1.0175 . ? 
C16 H16A 0.8552 . ? 
C16 H16B 0.8552 . ? 
C21 C22 1.487(10) . ? 
C21 H21A 0.9603 . ? 
C21 H21B 0.9603 . ? 
C22 O21 1.446(8) . ? 
C22 H22A 0.9957 . ? 
C22 H22B 0.9957 . ? 
O21 C23 1.391(8) . ? 
C23 C24 1.488(9) . ? 
C23 H23A 0.9462 . ? 
C23 H23B 0.9462 . ? 
C24 O22 1.414(7) . ? 
C24 H24A 0.9475 . ? 
C24 H24B 0.9475 . ? 
O22 C25 1.426(6) . ? 
C25 C26 1.500(10) . ? 
C25 H25A 1.0036 . ? 
C25 H25B 1.0036 . ? 
C26 H26A 0.9416 . ? 
C26 H26B 0.9416 . ? 
C31 C32 1.495(11) . ? 
C31 H31A 1.1060 . ? 
C31 H31B 1.1060 . ? 
C32 O31 1.431(7) . ? 
C32 H32A 1.1653 . ? 
C32 H32B 1.1653 . ? 
O31 C33 1.420(8) . ? 
C33 C34 1.476(9) . ? 
C33 H33A 1.0098 . ? 
C33 H33B 1.0098 . ? 
C34 O32 1.430(8) . ? 
C34 H34A 0.9373 . ? 
C34 H34B 0.9373 . ? 
O32 C35 1.413(6) . ? 
C35 C36 1.499(10) . ? 
C35 H35A 0.9674 . ? 
C35 H35B 0.9674 . ? 
C36 H36A 1.0193 . ? 
C36 H36B 1.0193 . ? 
O1 C1 1.236(10) . ? 
N3 C1 1.292(10) . ? 
N3 C2 1.444(8) . ? 
N3 C3 1.455(9) . ? 
C1 H1 0.8778 . ? 
C2 H2A 0.9343 . ? 
C2 H2B 0.9343 . ? 
C2 H2C 0.9343 . ? 
C3 H3A 0.9092 . ? 
C3 H3B 0.9092 . ? 
C3 H3C 0.9092 . ? 
 
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 
C11 N1 C31 111.3(6) . . ? 
C11 N1 C21 110.7(5) . . ? 
C31 N1 C21 108.2(6) . . ? 
C16 N2 C26 110.8(5) . . ? 
C16 N2 C36 110.0(6) . . ? 
C26 N2 C36 110.1(5) . . ? 
N1 C11 C12 115.0(6) . . ? 
N1 C11 H11A 108.5 . . ? 
C12 C11 H11A 108.5 . . ? 
N1 C11 H11B 108.5 . . ? 
C12 C11 H11B 108.5 . . ? 
H11A C11 H11B 107.5 . . ? 
O11 C12 C11 109.3(5) . . ? 
O11 C12 H12A 109.8 . . ? 
C11 C12 H12A 109.8 . . ? 
O11 C12 H12B 109.8 . . ? 
C11 C12 H12B 109.8 . . ? 
H12A C12 H12B 108.3 . . ? 
C13 O11 C12 112.1(5) . . ? 
O11 C13 C14 109.2(5) . . ? 
O11 C13 H13A 109.8 . . ? 
C14 C13 H13A 109.8 . . ? 
O11 C13 H13B 109.8 . . ? 
C14 C13 H13B 109.8 . . ? 
H13A C13 H13B 108.3 . . ? 
O12 C14 C13 108.8(7) . . ? 
O12 C14 H14A 109.9 . . ? 
C13 C14 H14A 109.9 . . ? 
O12 C14 H14B 109.9 . . ? 
C13 C14 H14B 109.9 . . ? 
H14A C14 H14B 108.3 . . ? 
C14 O12 C15 111.1(6) . . ? 
O12 C15 C16 108.8(6) . . ? 
O12 C15 H15A 109.9 . . ? 
C16 C15 H15A 109.9 . . ? 
O12 C15 H15B 109.9 . . ? 
C16 C15 H15B 109.9 . . ? 
H15A C15 H15B 108.3 . . ? 
N2 C16 C15 114.5(5) . . ? 
N2 C16 H16A 108.6 . . ? 
C15 C16 H16A 108.6 . . ? 
N2 C16 H16B 108.6 . . ? 
C15 C16 H16B 108.6 . . ? 
H16A C16 H16B 107.6 . . ? 
N1 C21 C22 114.6(5) . . ? 
N1 C21 H21A 108.6 . . ? 
C22 C21 H21A 108.6 . . ? 
N1 C21 H21B 108.6 . . ? 
C22 C21 H21B 108.6 . . ? 
H21A C21 H21B 107.6 . . ? 
O21 C22 C21 108.4(7) . . ? 
O21 C22 H22A 110.0 . . ? 
C21 C22 H22A 110.0 . . ? 
O21 C22 H22B 110.0 . . ? 
C21 C22 H22B 110.0 . . ? 
H22A C22 H22B 108.4 . . ? 
C23 O21 C22 111.7(6) . . ? 
O21 C23 C24 110.5(6) . . ? 
O21 C23 H23A 109.5 . . ? 
C24 C23 H23A 109.5 . . ? 
O21 C23 H23B 109.5 . . ? 
C24 C23 H23B 109.5 . . ? 
H23A C23 H23B 108.1 . . ? 
O22 C24 C23 109.3(5) . . ? 
O22 C24 H24A 109.8 . . ? 
C23 C24 H24A 109.8 . . ? 
O22 C24 H24B 109.8 . . ? 
C23 C24 H24B 109.8 . . ? 
H24A C24 H24B 108.3 . . ? 
C24 O22 C25 112.0(5) . . ? 
O22 C25 C26 109.7(5) . . ? 
O22 C25 H25A 109.7 . . ? 
C26 C25 H25A 109.7 . . ? 
O22 C25 H25B 109.7 . . ? 
C26 C25 H25B 109.7 . . ? 
H25A C25 H25B 108.2 . . ? 
N2 C26 C25 113.4(5) . . ? 
N2 C26 H26A 108.9 . . ? 
C25 C26 H26A 108.9 . . ? 
N2 C26 H26B 108.9 . . ? 
C25 C26 H26B 108.9 . . ? 
H26A C26 H26B 107.7 . . ? 
N1 C31 C32 115.3(6) . . ? 
N1 C31 H31A 108.4 . . ? 
C32 C31 H31A 108.4 . . ? 
N1 C31 H31B 108.4 . . ? 
C32 C31 H31B 108.4 . . ? 
H31A C31 H31B 107.5 . . ? 
O31 C32 C31 108.7(6) . . ? 
O31 C32 H32A 109.9 . . ? 
C31 C32 H32A 109.9 . . ? 
O31 C32 H32B 109.9 . . ? 
C31 C32 H32B 109.9 . . ? 
H32A C32 H32B 108.3 . . ? 
C33 O31 C32 110.0(5) . . ? 
O31 C33 C34 108.8(5) . . ? 
O31 C33 H33A 109.9 . . ? 
C34 C33 H33A 109.9 . . ? 
O31 C33 H33B 109.9 . . ? 
C34 C33 H33B 109.9 . . ? 
H33A C33 H33B 108.3 . . ? 
O32 C34 C33 109.9(5) . . ? 
O32 C34 H34A 109.7 . . ? 
C33 C34 H34A 109.7 . . ? 
O32 C34 H34B 109.7 . . ? 
C33 C34 H34B 109.7 . . ? 
H34A C34 H34B 108.2 . . ? 
C35 O32 C34 111.6(4) . . ? 
O32 C35 C36 109.1(5) . . ? 
O32 C35 H35A 109.9 . . ? 
C36 C35 H35A 109.9 . . ? 
O32 C35 H35B 109.9 . . ? 
C36 C35 H35B 109.9 . . ? 
H35A C35 H35B 108.3 . . ? 
N2 C36 C35 115.5(5) . . ? 
N2 C36 H36A 108.4 . . ? 
C35 C36 H36A 108.4 . . ? 
N2 C36 H36B 108.4 . . ? 
C35 C36 H36B 108.4 . . ? 
H36A C36 H36B 107.5 . . ? 
C1 N3 C2 119.4(7) . . ? 
C1 N3 C3 122.2(6) . . ? 
C2 N3 C3 118.4(7) . . ? 
O1 C1 N3 125.4(8) . . ? 
O1 C1 H1 117.3 . . ? 
N3 C1 H1 117.3 . . ? 
N3 C2 H2A 109.5 . . ? 
N3 C2 H2B 109.5 . . ? 
H2A C2 H2B 109.5 . . ? 
N3 C2 H2C 109.5 . . ? 
H2A C2 H2C 109.5 . . ? 
H2B C2 H2C 109.5 . . ? 
N3 C3 H3A 109.5 . . ? 
N3 C3 H3B 109.5 . . ? 
H3A C3 H3B 109.5 . . ? 
N3 C3 H3C 109.5 . . ? 
H3A C3 H3C 109.5 . . ? 
H3B C3 H3C 109.5 . . ? 
 
_diffrn_measured_fraction_theta_max    0.827 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.827 
_refine_diff_density_max    0.857 
_refine_diff_density_min   -0.816 
_refine_diff_density_rms    0.070 
