 
data_a 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C21 H32 N3 O2, 0.5C2 H6 O S' 
_chemical_formula_sum             'C22 H35 N3 O2.5 S0.5' 
_chemical_formula_weight          397.56 
 
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' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    'C 2/c'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    27.1869(6) 
_cell_length_b                    10.2149(2) 
_cell_length_c                    34.7688(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  106.095(1) 
_cell_angle_gamma                 90.00 
_cell_volume                      9277.2(4) 
_cell_formula_units_Z             16 
_cell_measurement_temperature     140(2) 
_cell_measurement_reflns_used     3927     
_cell_measurement_theta_min       2.2
_cell_measurement_theta_max       24.1
 
_exptl_crystal_description        Prism
_exptl_crystal_colour             Colorless
_exptl_crystal_size_max           0.44 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.139 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3456 
_exptl_absorpt_coefficient_mu     0.117 
_exptl_absorpt_correction_type    Multi-scan
_exptl_absorpt_correction_T_min   0.9501 
_exptl_absorpt_correction_T_max   0.9907 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)' 
 
_diffrn_ambient_temperature       140(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 diffractometer'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          0
_diffrn_standards_interval_count  0
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0
_diffrn_reflns_number             31625 
_diffrn_reflns_av_R_equivalents   0.0584 
_diffrn_reflns_av_sigmaI/netI     0.0692 
_diffrn_reflns_limit_h_min        -35 
_diffrn_reflns_limit_h_max        35 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -45 
_diffrn_reflns_limit_l_max        43 
_diffrn_reflns_theta_min          1.56 
_diffrn_reflns_theta_max          27.50 
_reflns_number_total              10653 
_reflns_number_gt                 6769 
_reflns_threshold_expression      I>2σ(I) 
 
_computing_data_collection        'APEX2 software (Bruker, 2008)'
_computing_cell_refinement        'SAINT (Bruker, 2008)'
_computing_data_reduction         SAINT
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'X-Seed (Barbour, 2001)' 
_computing_publication_material   'publCIF (Westrip, 2009)'
 
_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)+(0.0665P)²+13.6450P] 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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          10653 
_refine_ls_number_parameters      523 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1044 
_refine_ls_R_factor_gt            0.0603 
_refine_ls_wR_factor_ref          0.1678 
_refine_ls_wR_factor_gt           0.1446 
_refine_ls_goodness_of_fit_ref    1.030 
_refine_ls_restrained_S_all       1.030 
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.001 
 
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 
S1 S 0.26874(3) 0.56563(8) 0.23552(2) 0.03221(18) Uani 1 1 d . . . 
O1 O 0.05302(6) -0.08104(16) 0.49006(6) 0.0253(4) Uani 1 1 d . . . 
O2 O 0.14896(6) -0.07523(17) 0.42974(5) 0.0266(4) Uani 1 1 d . . . 
O3 O 0.26005(7) 0.44239(17) 0.34420(5) 0.0287(4) Uani 1 1 d . . . 
O4 O 0.17236(7) 0.42683(17) 0.41722(5) 0.0277(4) Uani 1 1 d . . . 
O5 O 0.29220(8) 0.66469(19) 0.26719(6) 0.0373(5) Uani 1 1 d . . . 
N1 N 0.04484(7) 0.13377(19) 0.50196(6) 0.0206(4) Uani 1 1 d . . . 
H1 H 0.0125 0.1210 0.5011 0.025 Uiso 1 1 calc R . . 
N2 N 0.10820(7) 0.24123(19) 0.45595(6) 0.0184(4) Uani 1 1 d . . . 
H2 H 0.0975 0.2692 0.4311 0.022 Uiso 1 1 calc R . . 
N3 N 0.07788(7) 0.0479(2) 0.40301(6) 0.0203(4) Uani 1 1 d . . . 
H3 H 0.0628 0.1222 0.4058 0.024 Uiso 1 1 calc R . . 
N4 N 0.27373(7) 0.65946(19) 0.34323(6) 0.0201(4) Uani 1 1 d . . . 
H4 H 0.2755 0.6528 0.3184 0.024 Uiso 1 1 calc R . . 
N5 N 0.20804(7) 0.74695(19) 0.39010(6) 0.0183(4) Uani 1 1 d . . . 
H5 H 0.1761 0.7720 0.3800 0.022 Uiso 1 1 calc R . . 
N6 N 0.14236(7) 0.55356(19) 0.36185(6) 0.0194(4) Uani 1 1 d . . . 
H6 H 0.1466 0.6297 0.3514 0.023 Uiso 1 1 calc R . . 
C1 C 0.06384(8) 0.2630(2) 0.50832(7) 0.0184(5) Uani 1 1 d . . . 
C2 C 0.04767(9) 0.3431(2) 0.53476(7) 0.0230(5) Uani 1 1 d . . . 
H2A H 0.0251 0.3082 0.5487 0.028 Uiso 1 1 calc R . . 
C3 C 0.06335(9) 0.4713(3) 0.54145(8) 0.0245(6) Uani 1 1 d . . . 
C4 C 0.09803(9) 0.5212(2) 0.52191(8) 0.0235(5) Uani 1 1 d . . . 
C5 C 0.11354(9) 0.4418(2) 0.49520(7) 0.0202(5) Uani 1 1 d . . . 
H5A H 0.1368 0.4761 0.4818 0.024 Uiso 1 1 calc R . . 
C6 C 0.09634(8) 0.3132(2) 0.48723(7) 0.0174(5) Uani 1 1 d . . . 
C7 C 0.04276(11) 0.5560(3) 0.56925(9) 0.0365(7) Uani 1 1 d . . . 
H7A H 0.0197 0.5040 0.5804 0.055 Uiso 1 1 calc R . . 
H7B H 0.0240 0.6302 0.5543 0.055 Uiso 1 1 calc R . . 
H7C H 0.0713 0.5885 0.5910 0.055 Uiso 1 1 calc R . . 
C8 C 0.11893(11) 0.6587(3) 0.52972(9) 0.0330(6) Uani 1 1 d . . . 
H8A H 0.1438 0.6741 0.5145 0.049 Uiso 1 1 calc R . . 
H8B H 0.1358 0.6694 0.5584 0.049 Uiso 1 1 calc R . . 
H8C H 0.0908 0.7217 0.5214 0.049 Uiso 1 1 calc R . . 
C9 C 0.13855(8) 0.1194(2) 0.46527(7) 0.0177(5) Uani 1 1 d . . . 
C10 C 0.12850(8) 0.0514(2) 0.50163(7) 0.0182(5) Uani 1 1 d . . . 
H10A H 0.1464 -0.0339 0.5057 0.022 Uiso 1 1 calc R . . 
H10B H 0.1430 0.1056 0.5257 0.022 Uiso 1 1 calc R . . 
C11 C 0.07234(9) 0.0291(2) 0.49718(7) 0.0183(5) Uani 1 1 d . . . 
C12 C 0.19555(9) 0.1497(3) 0.47377(8) 0.0241(6) Uani 1 1 d . . . 
H12A H 0.2064 0.2054 0.4976 0.036 Uiso 1 1 calc R . . 
H12B H 0.2018 0.1952 0.4507 0.036 Uiso 1 1 calc R . . 
H12C H 0.2151 0.0677 0.4785 0.036 Uiso 1 1 calc R . . 
C13 C 0.12217(9) 0.0219(2) 0.43023(7) 0.0189(5) Uani 1 1 d . . . 
C14 C 0.05155(9) -0.0356(2) 0.36874(8) 0.0237(5) Uani 1 1 d . . . 
C15 C 0.08499(11) -0.0448(3) 0.33989(8) 0.0345(7) Uani 1 1 d . . . 
H15A H 0.1189 -0.0785 0.3542 0.052 Uiso 1 1 calc R . . 
H15B H 0.0886 0.0423 0.3292 0.052 Uiso 1 1 calc R . . 
H15C H 0.0689 -0.1041 0.3178 0.052 Uiso 1 1 calc R . . 
C16 C 0.04342(10) -0.1726(3) 0.38356(9) 0.0308(6) Uani 1 1 d . . . 
H16A H 0.0765 -0.2173 0.3929 0.046 Uiso 1 1 calc R . . 
H16B H 0.0208 -0.2226 0.3616 0.046 Uiso 1 1 calc R . . 
H16C H 0.0277 -0.1656 0.4057 0.046 Uiso 1 1 calc R . . 
C17 C 0.00141(10) 0.0341(3) 0.34639(8) 0.0299(6) Uani 1 1 d . . . 
H17 H -0.0001 0.0744 0.3215 0.036 Uiso 1 1 calc R . . 
C18 C -0.04662(10) 0.0422(3) 0.36213(9) 0.0333(7) Uani 1 1 d . . . 
C19 C -0.03437(11) 0.0851(3) 0.40588(9) 0.0397(7) Uani 1 1 d . . . 
H19A H -0.0663 0.0975 0.4133 0.060 Uiso 1 1 calc R . . 
H19B H -0.0152 0.1676 0.4094 0.060 Uiso 1 1 calc R . . 
H19C H -0.0137 0.0176 0.4230 0.060 Uiso 1 1 calc R . . 
C20 C -0.08167(13) 0.1458(4) 0.33629(12) 0.0560(10) Uani 1 1 d . . . 
H20A H -0.1129 0.1544 0.3449 0.084 Uiso 1 1 calc R . . 
H20B H -0.0906 0.1189 0.3081 0.084 Uiso 1 1 calc R . . 
H20C H -0.0638 0.2301 0.3393 0.084 Uiso 1 1 calc R . . 
C21 C -0.07647(12) -0.0866(3) 0.35696(11) 0.0490(9) Uani 1 1 d . . . 
H21A H -0.1088 -0.0731 0.3637 0.074 Uiso 1 1 calc R . . 
H21B H -0.0561 -0.1530 0.3748 0.074 Uiso 1 1 calc R . . 
H21C H -0.0836 -0.1160 0.3291 0.074 Uiso 1 1 calc R . . 
C22 C 0.27887(9) 0.7862(2) 0.36038(7) 0.0177(5) Uani 1 1 d . . . 
C23 C 0.31248(9) 0.8747(2) 0.35084(7) 0.0204(5) Uani 1 1 d . . . 
H23 H 0.3320 0.8476 0.3335 0.025 Uiso 1 1 calc R . . 
C24 C 0.31844(9) 1.0015(2) 0.36583(7) 0.0209(5) Uani 1 1 d . . . 
C25 C 0.29038(9) 1.0400(2) 0.39215(7) 0.0190(5) Uani 1 1 d . . . 
C26 C 0.25625(9) 0.9519(2) 0.40102(7) 0.0187(5) Uani 1 1 d . . . 
H26 H 0.2372 0.9783 0.4189 0.022 Uiso 1 1 calc R . . 
C27 C 0.24877(8) 0.8262(2) 0.38480(7) 0.0169(5) Uani 1 1 d . . . 
C28 C 0.35432(10) 1.0961(3) 0.35395(9) 0.0308(6) Uani 1 1 d . . . 
H28A H 0.3727 1.0508 0.3373 0.046 Uiso 1 1 calc R . . 
H28B H 0.3789 1.1302 0.3780 0.046 Uiso 1 1 calc R . . 
H28C H 0.3346 1.1688 0.3388 0.046 Uiso 1 1 calc R . . 
C29 C 0.29690(10) 1.1756(2) 0.41016(8) 0.0270(6) Uani 1 1 d . . . 
H29A H 0.2748 1.1853 0.4280 0.040 Uiso 1 1 calc R . . 
H29B H 0.2874 1.2409 0.3887 0.040 Uiso 1 1 calc R . . 
H29C H 0.3327 1.1885 0.4254 0.040 Uiso 1 1 calc R . . 
C30 C 0.21954(9) 0.6234(2) 0.41239(7) 0.0182(5) Uani 1 1 d . . . 
C31 C 0.26753(9) 0.5600(2) 0.40543(7) 0.0205(5) Uani 1 1 d . . . 
H31A H 0.2978 0.6126 0.4194 0.025 Uiso 1 1 calc R . . 
H31B H 0.2718 0.4716 0.4175 0.025 Uiso 1 1 calc R . . 
C32 C 0.26628(9) 0.5481(2) 0.36171(7) 0.0200(5) Uani 1 1 d . . . 
C33 C 0.22737(10) 0.6462(3) 0.45709(7) 0.0275(6) Uani 1 1 d . . . 
H33A H 0.1972 0.6904 0.4612 0.041 Uiso 1 1 calc R . . 
H33B H 0.2577 0.7010 0.4676 0.041 Uiso 1 1 calc R . . 
H33C H 0.2322 0.5619 0.4711 0.041 Uiso 1 1 calc R . . 
C34 C 0.17494(9) 0.5251(2) 0.39727(7) 0.0197(5) Uani 1 1 d . . . 
C35 C 0.09993(9) 0.4715(2) 0.33829(8) 0.0231(5) Uani 1 1 d . . . 
C36 C 0.05923(10) 0.4591(3) 0.36121(9) 0.0305(6) Uani 1 1 d . . . 
H36A H 0.0751 0.4238 0.3880 0.046 Uiso 1 1 calc R . . 
H36B H 0.0320 0.4000 0.3467 0.046 Uiso 1 1 calc R . . 
H36C H 0.0447 0.5455 0.3635 0.046 Uiso 1 1 calc R . . 
C37 C 0.12007(11) 0.3354(3) 0.33229(9) 0.0315(6) Uani 1 1 d . . . 
H37A H 0.1296 0.2887 0.3579 0.047 Uiso 1 1 calc R . . 
H37B H 0.1501 0.3441 0.3221 0.047 Uiso 1 1 calc R . . 
H37C H 0.0933 0.2863 0.3130 0.047 Uiso 1 1 calc R . . 
C38 C 0.07496(9) 0.5442(3) 0.29888(8) 0.0246(6) Uani 1 1 d . . . 
H38 H 0.0425 0.5837 0.2959 0.029 Uiso 1 1 calc R . . 
C39 C 0.09965(10) 0.5569(3) 0.26392(8) 0.0279(6) Uani 1 1 d . . . 
C40 C 0.06981(11) 0.6643(3) 0.23625(9) 0.0375(7) Uani 1 1 d . . . 
H40A H 0.0743 0.7479 0.2506 0.056 Uiso 1 1 calc R . . 
H40B H 0.0334 0.6416 0.2278 0.056 Uiso 1 1 calc R . . 
H40C H 0.0826 0.6721 0.2126 0.056 Uiso 1 1 calc R . . 
C41 C 0.09420(14) 0.4302(3) 0.23966(9) 0.0467(8) Uani 1 1 d . . . 
H41A H 0.0584 0.4016 0.2323 0.070 Uiso 1 1 calc R . . 
H41B H 0.1158 0.3622 0.2558 0.070 Uiso 1 1 calc R . . 
H41C H 0.1049 0.4456 0.2153 0.070 Uiso 1 1 calc R . . 
C42 C 0.15591(10) 0.5990(3) 0.27741(9) 0.0360(7) Uani 1 1 d . . . 
H42A H 0.1591 0.6797 0.2931 0.054 Uiso 1 1 calc R . . 
H42B H 0.1683 0.6143 0.2539 0.054 Uiso 1 1 calc R . . 
H42C H 0.1764 0.5297 0.2939 0.054 Uiso 1 1 calc R . . 
C43 C 0.29214(15) 0.4119(3) 0.25624(11) 0.0534(9) Uani 1 1 d . . . 
H43A H 0.2803 0.3951 0.2800 0.080 Uiso 1 1 calc R . . 
H43B H 0.3296 0.4125 0.2638 0.080 Uiso 1 1 calc R . . 
H43C H 0.2794 0.3430 0.2364 0.080 Uiso 1 1 calc R . . 
C44 C 0.30348(13) 0.5784(4) 0.19955(10) 0.0555(10) Uani 1 1 d . . . 
H44A H 0.2950 0.6612 0.1850 0.083 Uiso 1 1 calc R . . 
H44B H 0.2945 0.5052 0.1807 0.083 Uiso 1 1 calc R . . 
H44C H 0.3403 0.5759 0.2130 0.083 Uiso 1 1 calc R . . 
 
 
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 
S1 O5 1.501(2) . ? 
S1 C44 1.769(3) . ? 
S1 C43 1.771(4) . ? 
O1 C11 1.237(3) . ? 
O2 C13 1.234(3) . ? 
O3 C32 1.228(3) . ? 
O4 C34 1.233(3) . ? 
N1 C11 1.341(3) . ? 
N1 C1 1.412(3) . ? 
N2 C6 1.422(3) . ? 
N2 C9 1.478(3) . ? 
N3 C13 1.336(3) . ? 
N3 C14 1.478(3) . ? 
N4 C32 1.349(3) . ? 
N4 C22 1.416(3) . ? 
N5 C27 1.424(3) . ? 
N5 C30 1.469(3) . ? 
N6 C34 1.334(3) . ? 
N6 C35 1.477(3) . ? 
C1 C2 1.390(3) . ? 
C1 C6 1.393(3) . ? 
C2 C3 1.377(4) . ? 
C3 C4 1.402(4) . ? 
C3 C7 1.515(4) . ? 
C4 C5 1.384(3) . ? 
C4 C8 1.511(4) . ? 
C5 C6 1.396(3) . ? 
C9 C12 1.527(3) . ? 
C9 C10 1.532(3) . ? 
C9 C13 1.541(3) . ? 
C10 C11 1.509(3) . ? 
C14 C16 1.528(4) . ? 
C14 C15 1.532(4) . ? 
C14 C17 1.543(4) . ? 
C17 C18 1.552(4) . ? 
C18 C21 1.530(4) . ? 
C18 C19 1.528(4) . ? 
C18 C20 1.536(4) . ? 
C22 C23 1.389(3) . ? 
C22 C27 1.394(3) . ? 
C23 C24 1.389(3) . ? 
C24 C25 1.401(3) . ? 
C24 C28 1.510(3) . ? 
C25 C26 1.387(3) . ? 
C25 C29 1.510(3) . ? 
C26 C27 1.395(3) . ? 
C30 C33 1.527(3) . ? 
C30 C31 1.534(3) . ? 
C30 C34 1.549(3) . ? 
C31 C32 1.516(3) . ? 
C35 C37 1.529(4) . ? 
C35 C36 1.538(3) . ? 
C35 C38 1.541(4) . ? 
C38 C39 1.549(4) . ? 
C39 C41 1.530(4) . ? 
C39 C40 1.534(4) . ? 
C39 C42 1.532(4) . ? 
 
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 
O5 S1 C44 105.50(14) . . ? 
O5 S1 C43 105.54(14) . . ? 
C44 S1 C43 98.69(19) . . ? 
C11 N1 C1 124.90(19) . . ? 
C6 N2 C9 119.91(18) . . ? 
C13 N3 C14 126.6(2) . . ? 
C32 N4 C22 125.5(2) . . ? 
C27 N5 C30 119.81(18) . . ? 
C34 N6 C35 127.2(2) . . ? 
C2 C1 C6 119.6(2) . . ? 
C2 C1 N1 119.0(2) . . ? 
C6 C1 N1 121.3(2) . . ? 
C3 C2 C1 122.1(2) . . ? 
C2 C3 C4 118.8(2) . . ? 
C2 C3 C7 119.9(2) . . ? 
C4 C3 C7 121.2(2) . . ? 
C5 C4 C3 118.9(2) . . ? 
C5 C4 C8 119.8(2) . . ? 
C3 C4 C8 121.4(2) . . ? 
C4 C5 C6 122.5(2) . . ? 
C1 C6 C5 117.9(2) . . ? 
C1 C6 N2 121.6(2) . . ? 
C5 C6 N2 120.2(2) . . ? 
N2 C9 C12 110.31(19) . . ? 
N2 C9 C10 110.25(18) . . ? 
C12 C9 C10 109.61(19) . . ? 
N2 C9 C13 110.46(18) . . ? 
C12 C9 C13 109.83(19) . . ? 
C10 C9 C13 106.31(19) . . ? 
C11 C10 C9 113.00(19) . . ? 
O1 C11 N1 122.0(2) . . ? 
O1 C11 C10 121.3(2) . . ? 
N1 C11 C10 116.7(2) . . ? 
O2 C13 N3 124.7(2) . . ? 
O2 C13 C9 119.2(2) . . ? 
N3 C13 C9 116.0(2) . . ? 
N3 C14 C16 109.8(2) . . ? 
N3 C14 C15 108.7(2) . . ? 
C16 C14 C15 109.4(2) . . ? 
N3 C14 C17 107.6(2) . . ? 
C16 C14 C17 113.7(2) . . ? 
C15 C14 C17 107.5(2) . . ? 
C14 C17 C18 124.0(2) . . ? 
C21 C18 C19 109.0(3) . . ? 
C21 C18 C20 107.5(2) . . ? 
C19 C18 C20 108.3(3) . . ? 
C21 C18 C17 112.5(2) . . ? 
C19 C18 C17 113.2(2) . . ? 
C20 C18 C17 106.1(3) . . ? 
C23 C22 C27 119.4(2) . . ? 
C23 C22 N4 119.3(2) . . ? 
C27 C22 N4 121.2(2) . . ? 
C22 C23 C24 122.2(2) . . ? 
C23 C24 C25 118.6(2) . . ? 
C23 C24 C28 120.8(2) . . ? 
C25 C24 C28 120.6(2) . . ? 
C26 C25 C24 118.9(2) . . ? 
C26 C25 C29 120.8(2) . . ? 
C24 C25 C29 120.4(2) . . ? 
C25 C26 C27 122.6(2) . . ? 
C22 C27 C26 118.1(2) . . ? 
C22 C27 N5 121.4(2) . . ? 
C26 C27 N5 120.2(2) . . ? 
N5 C30 C33 110.8(2) . . ? 
N5 C30 C31 110.18(19) . . ? 
C33 C30 C31 109.9(2) . . ? 
N5 C30 C34 110.22(18) . . ? 
C33 C30 C34 108.63(19) . . ? 
C31 C30 C34 107.05(19) . . ? 
C32 C31 C30 114.10(19) . . ? 
O3 C32 N4 121.6(2) . . ? 
O3 C32 C31 121.9(2) . . ? 
N4 C32 C31 116.4(2) . . ? 
O4 C34 N6 124.7(2) . . ? 
O4 C34 C30 119.8(2) . . ? 
N6 C34 C30 115.4(2) . . ? 
N6 C35 C37 109.7(2) . . ? 
N6 C35 C36 108.8(2) . . ? 
C37 C35 C36 109.4(2) . . ? 
N6 C35 C38 107.65(19) . . ? 
C37 C35 C38 113.8(2) . . ? 
C36 C35 C38 107.3(2) . . ? 
C35 C38 C39 123.9(2) . . ? 
C41 C39 C40 107.8(2) . . ? 
C41 C39 C42 110.0(2) . . ? 
C40 C39 C42 107.5(2) . . ? 
C41 C39 C38 111.4(2) . . ? 
C40 C39 C38 106.4(2) . . ? 
C42 C39 C38 113.4(2) . . ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.750 
_refine_diff_density_min   -0.639 
_refine_diff_density_rms    0.060 
