data_syk02 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C37 H39 N3 O4 S2' _chemical_formula_sum 'C37 H39 N3 O4 S2' _chemical_formula_weight 653.83 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 P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.5078(13) _cell_length_b 11.2221(10) _cell_length_c 18.4268(16) _cell_angle_alpha 90.00 _cell_angle_beta 94.7250(10) _cell_angle_gamma 90.00 _cell_volume 3195.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8943 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.43 _exptl_crystal_description Fragment _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.359 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1384 _exptl_absorpt_coefficient_mu 0.213 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9487 _exptl_absorpt_correction_T_max 0.9647 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 1000' _diffrn_measurement_method '\w scans at 5 \f settings' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44083 _diffrn_reflns_av_R_equivalents 0.1020 _diffrn_reflns_av_sigmaI/netI 0.0912 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 28.34 _reflns_number_total 7500 _reflns_number_gt 4434 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART v5.630' _computing_cell_refinement 'Bruker SAINT v6.45A' _computing_data_reduction 'Bruker SAINT v6.45A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XP v5.1' _computing_publication_material 'Bruker XCIF v6.12' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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 matrix' _refine_ls_weighting_scheme Sigma _refine_ls_weighting_details 'w=1/s^2^(Fo^2^)' _atom_sites_solution_primary 'Direct methods' _atom_sites_solution_secondary 'Difference Fourier map' _atom_sites_solution_hydrogens 'Geometric positions' _refine_ls_hydrogen_treatment Riding _chemical_absolute_configuration ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7500 _refine_ls_number_parameters 420 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0982 _refine_ls_R_factor_gt 0.0531 _refine_ls_wR_factor_ref 0.0932 _refine_ls_wR_factor_gt 0.0888 _refine_ls_goodness_of_fit_ref 1.394 _refine_ls_restrained_S_all 1.394 _refine_ls_shift/su_max 0.001 _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 S1 S 0.74304(4) 0.60652(5) 0.08472(3) 0.02562(16) Uani 1 1 d . . . S2 S 0.71099(4) 0.24037(6) -0.21971(3) 0.02579(16) Uani 1 1 d . . . O1 O 0.70867(10) 0.54397(14) 0.14405(8) 0.0295(4) Uani 1 1 d . . . O2 O 0.68968(10) 0.62828(14) 0.01905(8) 0.0314(4) Uani 1 1 d . . . O3 O 0.77228(10) 0.29510(14) -0.26272(8) 0.0306(4) Uani 1 1 d . . . O4 O 0.66237(10) 0.13902(14) -0.24706(8) 0.0302(4) Uani 1 1 d . . . N1 N 0.82483(11) 0.52855(16) 0.06221(9) 0.0213(4) Uani 1 1 d . . . N2 N 0.76488(12) 0.19636(15) -0.14284(9) 0.0203(4) Uani 1 1 d . . . N3 N 0.90529(12) 0.17944(16) -0.08356(10) 0.0250(5) Uani 1 1 d . . . C1 C 0.78028(14) 0.7460(2) 0.11732(12) 0.0241(6) Uani 1 1 d . . . C2 C 0.78831(15) 0.8387(2) 0.06869(13) 0.0286(6) Uani 1 1 d . . . H2 H 0.7740 0.8267 0.0181 0.034 Uiso 1 1 calc R . . C3 C 0.81735(15) 0.9490(2) 0.09431(14) 0.0326(6) Uani 1 1 d . . . H3 H 0.8227 1.0120 0.0606 0.039 Uiso 1 1 calc R . . C4 C 0.83862(15) 0.9698(2) 0.16720(14) 0.0313(6) Uani 1 1 d . . . C5 C 0.83117(15) 0.8744(2) 0.21606(13) 0.0291(6) Uani 1 1 d . . . H5 H 0.8466 0.8858 0.2666 0.035 Uiso 1 1 calc R . . C6 C 0.80162(14) 0.7645(2) 0.19103(13) 0.0267(6) Uani 1 1 d . . . H6 H 0.7959 0.7012 0.2245 0.032 Uiso 1 1 calc R . . C7 C 0.87007(18) 1.0883(2) 0.19364(15) 0.0458(8) Uani 1 1 d . . . H7A H 0.9335 1.0894 0.1971 0.069 Uiso 1 1 calc R . . H7B H 0.8498 1.1037 0.2418 0.069 Uiso 1 1 calc R . . H7C H 0.8477 1.1501 0.1595 0.069 Uiso 1 1 calc R . . C8 C 0.86552(14) 0.5616(2) -0.00412(12) 0.0237(6) Uani 1 1 d . . . H8A H 0.9292 0.5566 0.0052 0.028 Uiso 1 1 calc R . . H8B H 0.8503 0.6449 -0.0173 0.028 Uiso 1 1 calc R . . C9 C 0.83568(15) 0.47921(19) -0.06725(12) 0.0224(6) Uani 1 1 d . . . H9A H 0.8783 0.4831 -0.1043 0.027 Uiso 1 1 calc R . . H9B H 0.7798 0.5088 -0.0901 0.027 Uiso 1 1 calc R . . C10 C 0.82469(14) 0.3487(2) -0.04516(12) 0.0204(5) Uani 1 1 d . . . C11 C 0.89704(13) 0.30967(19) 0.01136(12) 0.0183(5) Uani 1 1 d . . . C12 C 0.92262(14) 0.35662(19) 0.07964(12) 0.0205(5) Uani 1 1 d . . . C13 C 0.87570(14) 0.45575(19) 0.11724(12) 0.0215(5) Uani 1 1 d . . . H13 H 0.8341 0.4172 0.1487 0.026 Uiso 1 1 calc R . . C14 C 0.93516(14) 0.5326(2) 0.16523(13) 0.0250(6) Uani 1 1 d . . . H14 H 0.9704 0.5871 0.1416 0.030 Uiso 1 1 calc R . . C15 C 0.94362(15) 0.5322(2) 0.23770(13) 0.0283(6) Uani 1 1 d . . . C16 C 1.00290(16) 0.6186(2) 0.27916(13) 0.0403(7) Uani 1 1 d . . . H16A H 1.0498 0.5748 0.3063 0.060 Uiso 1 1 calc R . . H16B H 0.9702 0.6639 0.3132 0.060 Uiso 1 1 calc R . . H16C H 1.0274 0.6736 0.2450 0.060 Uiso 1 1 calc R . . C17 C 0.89680(17) 0.4500(2) 0.28432(13) 0.0394(7) Uani 1 1 d . . . H17A H 0.8680 0.3877 0.2539 0.059 Uiso 1 1 calc R . . H17B H 0.8535 0.4949 0.3090 0.059 Uiso 1 1 calc R . . H17C H 0.9381 0.4132 0.3207 0.059 Uiso 1 1 calc R . . C18 C 0.99559(14) 0.3058(2) 0.11819(12) 0.0235(6) Uani 1 1 d . . . H18 H 1.0152 0.3368 0.1646 0.028 Uiso 1 1 calc R . . C19 C 1.03924(14) 0.21185(19) 0.08979(12) 0.0233(6) Uani 1 1 d . . . H19 H 1.0879 0.1785 0.1173 0.028 Uiso 1 1 calc R . . C20 C 1.01334(14) 0.1653(2) 0.02181(12) 0.0218(5) Uani 1 1 d . . . H20 H 1.0439 0.1011 0.0022 0.026 Uiso 1 1 calc R . . C21 C 0.94288(14) 0.21384(19) -0.01616(11) 0.0174(5) Uani 1 1 d . . . C22 C 0.84037(14) 0.2657(2) -0.11156(12) 0.0224(5) Uani 1 1 d . . . H22 H 0.8642 0.3141 -0.1508 0.027 Uiso 1 1 calc R . . C23 C 0.71697(14) 0.1365(2) -0.09018(12) 0.0218(6) Uani 1 1 d . . . C24 C 0.68829(15) 0.0213(2) -0.10175(13) 0.0271(6) Uani 1 1 d . . . H24 H 0.7022 -0.0217 -0.1436 0.033 Uiso 1 1 calc R . . C25 C 0.63852(16) -0.0308(2) -0.05086(14) 0.0345(7) Uani 1 1 d . . . H25 H 0.6167 -0.1093 -0.0586 0.041 Uiso 1 1 calc R . . C26 C 0.62071(15) 0.0313(2) 0.01081(13) 0.0334(7) Uani 1 1 d . . . H26 H 0.5853 -0.0038 0.0447 0.040 Uiso 1 1 calc R . . C27 C 0.65417(15) 0.1444(2) 0.02350(12) 0.0264(6) Uani 1 1 d . . . H27 H 0.6441 0.1849 0.0673 0.032 Uiso 1 1 calc R . . C28 C 0.70232(14) 0.1991(2) -0.02729(12) 0.0201(5) Uani 1 1 d . . . C29 C 0.73319(14) 0.32525(19) -0.01882(12) 0.0214(5) Uani 1 1 d . . . H29A H 0.7340 0.3476 0.0332 0.026 Uiso 1 1 calc R . . H29B H 0.6910 0.3779 -0.0464 0.026 Uiso 1 1 calc R . . C30 C 0.95318(15) 0.1163(2) -0.13538(12) 0.0308(6) Uani 1 1 d . . . H30A H 0.9991 0.1678 -0.1512 0.046 Uiso 1 1 calc R . . H30B H 0.9140 0.0938 -0.1776 0.046 Uiso 1 1 calc R . . H30C H 0.9789 0.0444 -0.1125 0.046 Uiso 1 1 calc R . . C31 C 0.63758(15) 0.3476(2) -0.19376(12) 0.0231(6) Uani 1 1 d . . . C32 C 0.65824(15) 0.4681(2) -0.19678(12) 0.0267(6) Uani 1 1 d . . . H32 H 0.7070 0.4935 -0.2208 0.032 Uiso 1 1 calc R . . C33 C 0.60674(15) 0.5512(2) -0.16425(12) 0.0266(6) Uani 1 1 d . . . H33 H 0.6204 0.6336 -0.1668 0.032 Uiso 1 1 calc R . . C34 C 0.53621(15) 0.5159(2) -0.12842(13) 0.0285(6) Uani 1 1 d . . . C35 C 0.51493(15) 0.3940(2) -0.12810(13) 0.0302(6) Uani 1 1 d . . . H35 H 0.4655 0.3684 -0.1051 0.036 Uiso 1 1 calc R . . C36 C 0.56486(15) 0.3115(2) -0.16061(12) 0.0286(6) Uani 1 1 d . . . H36 H 0.5495 0.2296 -0.1604 0.034 Uiso 1 1 calc R . . C37 C 0.48470(16) 0.6041(2) -0.08853(14) 0.0365(7) Uani 1 1 d . . . H37A H 0.5241 0.6546 -0.0577 0.055 Uiso 1 1 calc R . . H37B H 0.4460 0.5613 -0.0581 0.055 Uiso 1 1 calc R . . H37C H 0.4503 0.6539 -0.1238 0.055 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0189(3) 0.0284(4) 0.0294(4) -0.0020(3) 0.0014(3) 0.0021(3) S2 0.0246(3) 0.0321(4) 0.0197(3) 0.0002(3) -0.0038(3) 0.0018(3) O1 0.0246(10) 0.0297(10) 0.0350(10) -0.0009(8) 0.0077(8) -0.0002(8) O2 0.0229(10) 0.0365(11) 0.0334(10) -0.0004(8) -0.0069(8) 0.0060(8) O3 0.0337(11) 0.0387(11) 0.0202(9) 0.0068(8) 0.0065(8) 0.0012(8) O4 0.0281(10) 0.0335(10) 0.0266(10) -0.0058(8) -0.0110(8) -0.0005(8) N1 0.0193(11) 0.0241(11) 0.0202(11) -0.0002(9) 0.0002(9) 0.0007(9) N2 0.0195(11) 0.0252(11) 0.0158(10) 0.0020(8) -0.0018(8) -0.0007(9) N3 0.0203(11) 0.0288(12) 0.0255(12) -0.0058(9) -0.0004(9) 0.0060(9) C1 0.0175(13) 0.0266(14) 0.0284(14) 0.0012(12) 0.0026(11) 0.0057(11) C2 0.0272(15) 0.0297(15) 0.0290(15) -0.0013(12) 0.0022(12) 0.0094(12) C3 0.0293(15) 0.0290(16) 0.0409(17) 0.0075(13) 0.0106(13) 0.0077(13) C4 0.0218(14) 0.0308(15) 0.0429(17) -0.0103(13) 0.0133(12) -0.0002(12) C5 0.0299(15) 0.0327(16) 0.0252(14) -0.0062(12) 0.0057(12) 0.0006(12) C6 0.0253(14) 0.0272(15) 0.0285(14) 0.0031(12) 0.0075(11) 0.0067(12) C7 0.0497(19) 0.0324(17) 0.058(2) -0.0079(14) 0.0231(16) -0.0043(14) C8 0.0179(13) 0.0249(14) 0.0281(14) 0.0019(11) 0.0008(11) 0.0003(11) C9 0.0186(13) 0.0272(14) 0.0211(13) 0.0014(11) -0.0002(10) 0.0003(11) C10 0.0177(13) 0.0242(14) 0.0187(13) -0.0022(10) -0.0011(10) -0.0010(11) C11 0.0128(12) 0.0221(13) 0.0198(13) 0.0013(10) 0.0004(10) -0.0022(10) C12 0.0170(13) 0.0222(13) 0.0224(13) 0.0047(11) 0.0022(10) -0.0017(11) C13 0.0214(13) 0.0235(13) 0.0194(13) 0.0006(11) 0.0001(10) 0.0010(11) C14 0.0187(13) 0.0269(14) 0.0294(15) -0.0011(12) 0.0014(11) 0.0018(11) C15 0.0207(14) 0.0332(15) 0.0300(15) -0.0054(12) -0.0047(12) 0.0101(12) C16 0.0389(17) 0.0484(18) 0.0316(15) -0.0121(14) -0.0089(13) 0.0067(14) C17 0.0384(17) 0.0587(19) 0.0206(14) -0.0017(13) 0.0004(12) 0.0030(15) C18 0.0224(14) 0.0250(14) 0.0223(13) 0.0018(11) -0.0025(11) -0.0024(11) C19 0.0197(13) 0.0253(14) 0.0243(14) 0.0030(11) -0.0017(11) 0.0028(11) C20 0.0204(13) 0.0175(13) 0.0280(14) -0.0029(11) 0.0041(11) -0.0015(11) C21 0.0152(12) 0.0187(13) 0.0181(12) -0.0039(10) 0.0008(10) -0.0062(10) C22 0.0182(13) 0.0276(14) 0.0214(13) -0.0028(11) 0.0008(10) -0.0033(11) C23 0.0146(13) 0.0270(14) 0.0228(14) 0.0045(11) -0.0052(10) -0.0026(11) C24 0.0264(14) 0.0283(15) 0.0250(14) -0.0021(12) -0.0077(11) -0.0023(12) C25 0.0365(16) 0.0307(15) 0.0340(16) 0.0057(13) -0.0107(13) -0.0127(13) C26 0.0277(15) 0.0454(17) 0.0268(15) 0.0084(13) -0.0010(12) -0.0111(13) C27 0.0217(14) 0.0366(16) 0.0204(13) 0.0034(12) -0.0009(11) 0.0016(12) C28 0.0128(12) 0.0245(14) 0.0216(13) 0.0033(11) -0.0066(10) -0.0004(10) C29 0.0163(13) 0.0255(14) 0.0220(13) -0.0006(11) 0.0000(10) 0.0021(11) C30 0.0312(15) 0.0320(15) 0.0287(15) -0.0039(12) 0.0005(12) 0.0088(12) C31 0.0189(13) 0.0308(15) 0.0185(13) 0.0030(11) -0.0042(10) 0.0026(11) C32 0.0269(15) 0.0350(16) 0.0178(13) 0.0075(12) -0.0011(11) 0.0001(13) C33 0.0279(15) 0.0293(15) 0.0213(13) 0.0090(11) -0.0058(11) 0.0028(12) C34 0.0198(14) 0.0354(16) 0.0286(14) 0.0025(12) -0.0081(11) 0.0083(12) C35 0.0148(13) 0.0412(17) 0.0345(15) 0.0048(13) 0.0011(11) 0.0014(13) C36 0.0217(14) 0.0303(15) 0.0324(15) 0.0021(12) -0.0069(12) -0.0012(12) C37 0.0281(15) 0.0370(16) 0.0443(17) 0.0052(13) 0.0017(13) 0.0061(13) _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 S1 O2 1.4297(15) . ? S1 O1 1.4381(16) . ? S1 N1 1.6227(18) . ? S1 C1 1.757(2) . ? S2 O3 1.4257(16) . ? S2 O4 1.4330(16) . ? S2 N2 1.6596(18) . ? S2 C31 1.750(2) . ? N1 C8 1.468(3) . ? N1 C13 1.479(3) . ? N2 C23 1.437(3) . ? N2 C22 1.482(3) . ? N3 C21 1.383(3) . ? N3 C30 1.443(3) . ? N3 C22 1.460(3) . ? C1 C2 1.385(3) . ? C1 C6 1.387(3) . ? C2 C3 1.387(3) . ? C3 C4 1.376(3) . ? C4 C5 1.409(3) . ? C4 C7 1.485(3) . ? C5 C6 1.382(3) . ? C8 C9 1.527(3) . ? C9 C10 1.533(3) . ? C10 C11 1.531(3) . ? C10 C29 1.559(3) . ? C10 C22 1.573(3) . ? C11 C12 1.391(3) . ? C11 C21 1.407(3) . ? C12 C18 1.406(3) . ? C12 C13 1.527(3) . ? C13 C14 1.497(3) . ? C14 C15 1.331(3) . ? C15 C17 1.490(3) . ? C15 C16 1.501(3) . ? C18 C19 1.379(3) . ? C19 C20 1.386(3) . ? C20 C21 1.362(3) . ? C23 C24 1.378(3) . ? C23 C28 1.390(3) . ? C24 C25 1.391(3) . ? C25 C26 1.380(3) . ? C26 C27 1.384(3) . ? C27 C28 1.387(3) . ? C28 C29 1.498(3) . ? C31 C36 1.386(3) . ? C31 C32 1.391(3) . ? C32 C33 1.395(3) . ? C33 C34 1.381(3) . ? C34 C35 1.408(3) . ? C34 C37 1.501(3) . ? C35 C36 1.375(3) . ? 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 O2 S1 O1 120.13(10) . . ? O2 S1 N1 106.61(9) . . ? O1 S1 N1 106.12(9) . . ? O2 S1 C1 106.75(10) . . ? O1 S1 C1 107.87(10) . . ? N1 S1 C1 109.02(10) . . ? O3 S2 O4 120.13(10) . . ? O3 S2 N2 106.90(10) . . ? O4 S2 N2 106.10(9) . . ? O3 S2 C31 109.52(11) . . ? O4 S2 C31 107.86(11) . . ? N2 S2 C31 105.34(10) . . ? C8 N1 C13 117.95(18) . . ? C8 N1 S1 118.38(15) . . ? C13 N1 S1 120.44(15) . . ? C23 N2 C22 114.75(17) . . ? C23 N2 S2 117.62(15) . . ? C22 N2 S2 120.12(15) . . ? C21 N3 C30 121.98(19) . . ? C21 N3 C22 111.09(17) . . ? C30 N3 C22 117.99(18) . . ? C2 C1 C6 119.6(2) . . ? C2 C1 S1 119.49(18) . . ? C6 C1 S1 120.90(18) . . ? C1 C2 C3 119.6(2) . . ? C4 C3 C2 121.9(2) . . ? C3 C4 C5 118.0(2) . . ? C3 C4 C7 121.2(2) . . ? C5 C4 C7 120.8(2) . . ? C6 C5 C4 120.5(2) . . ? C5 C6 C1 120.4(2) . . ? N1 C8 C9 110.94(18) . . ? C8 C9 C10 114.14(18) . . ? C11 C10 C9 111.28(17) . . ? C11 C10 C29 112.00(18) . . ? C9 C10 C29 111.58(18) . . ? C11 C10 C22 102.01(17) . . ? C9 C10 C22 109.37(18) . . ? C29 C10 C22 110.18(17) . . ? C12 C11 C21 120.0(2) . . ? C12 C11 C10 130.2(2) . . ? C21 C11 C10 109.72(18) . . ? C11 C12 C18 117.4(2) . . ? C11 C12 C13 125.12(19) . . ? C18 C12 C13 117.4(2) . . ? N1 C13 C14 110.77(18) . . ? N1 C13 C12 109.80(17) . . ? C14 C13 C12 113.23(18) . . ? C15 C14 C13 126.6(2) . . ? C14 C15 C17 124.6(2) . . ? C14 C15 C16 120.9(2) . . ? C17 C15 C16 114.5(2) . . ? C19 C18 C12 121.2(2) . . ? C18 C19 C20 121.1(2) . . ? C21 C20 C19 118.3(2) . . ? C20 C21 N3 127.6(2) . . ? C20 C21 C11 121.9(2) . . ? N3 C21 C11 110.44(19) . . ? N3 C22 N2 106.80(17) . . ? N3 C22 C10 105.32(17) . . ? N2 C22 C10 116.47(18) . . ? C24 C23 C28 122.0(2) . . ? C24 C23 N2 120.8(2) . . ? C28 C23 N2 117.1(2) . . ? C23 C24 C25 118.7(2) . . ? C26 C25 C24 120.2(2) . . ? C25 C26 C27 120.3(2) . . ? C26 C27 C28 120.4(2) . . ? C27 C28 C23 118.2(2) . . ? C27 C28 C29 122.2(2) . . ? C23 C28 C29 119.5(2) . . ? C28 C29 C10 114.72(18) . . ? C36 C31 C32 120.0(2) . . ? C36 C31 S2 119.38(19) . . ? C32 C31 S2 120.01(18) . . ? C31 C32 C33 119.4(2) . . ? C34 C33 C32 121.2(2) . . ? C33 C34 C35 118.4(2) . . ? C33 C34 C37 121.3(2) . . ? C35 C34 C37 120.3(2) . . ? C36 C35 C34 120.8(2) . . ? C35 C36 C31 120.2(2) . . ? _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_theta_full 28.34 _diffrn_measured_fraction_theta_full 0.941 _refine_diff_density_max 0.629 _refine_diff_density_min -0.498 _refine_diff_density_rms 0.069