# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1722 #------------------------------------------------------------------------------ data_compound10 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C27 H34 N2 O6 S ' _chemical_formula_moiety 'C27 H34 N2 O6 S ' _chemical_formula_weight 514.64 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 6.359(3) _cell_length_b 21.465(5) _cell_length_c 9.991(2) _cell_angle_alpha 90 _cell_angle_beta 92.68(2) _cell_angle_gamma 90 _cell_volume 1362.2(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 27.0 _cell_measurement_theta_max 29.2 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.255 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.409 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details '(Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.744 _exptl_absorpt_correction_T_max 0.869 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K?a' _diffrn_radiation_wavelength 1.5418 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method ?w-2?q _diffrn_reflns_number 5470 _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_theta_max 67.61 _diffrn_measured_fraction_theta_max 0.9873 _diffrn_reflns_theta_full 67.61 _diffrn_measured_fraction_theta_full 0.9873 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 3.15 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2494 _reflns_number_gt 3946 _reflns_threshold_expression F^2^>3.0?s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0357 _refine_ls_wR_factor_ref 0.0308 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3946 _refine_ls_number_parameters 327 _refine_ls_goodness_of_fit_ref 1.444 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[?s^2^(Fo) + 0.00003|Fo|^2^]' _refine_ls_shift/su_max 0.0415 _refine_diff_density_max 0.13 _refine_diff_density_min -0.15 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.078(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.01(1) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.031 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.333 0.557 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S -0.6971(1) -0.2012(2) -0.59766(9) 0.0888(3) Uani 1.00 d . . . O(1) O -1.1778(3) -0.5348(2) -0.4057(2) 0.0787(6) Uani 1.00 d . . . O(2) O -1.4288(3) -0.5088(3) -0.2118(2) 0.0834(7) Uani 1.00 d . . . O(3) O -0.4993(3) -0.2432(2) -0.3792(2) 0.0843(6) Uani 1.00 d . . . O(4) O -0.6215(2) -0.3623(2) -0.6194(1) 0.0561(5) Uani 1.00 d . . . O(5) O -1.1046(2) -0.2535(2) -0.8973(2) 0.0749(6) Uani 1.00 d . . . O(6) O -0.8126(2) -0.2191(2) -0.9937(2) 0.0635(5) Uani 1.00 d . . . N(1) N -0.9245(3) -0.3176(2) -0.5599(2) 0.0458(5) Uani 1.00 d . . . N(2) N -0.7978(3) -0.3070(2) -0.8778(2) 0.0489(5) Uani 1.00 d . . . C(1) C -1.1260(4) -0.5234(2) -0.5387(2) 0.0595(7) Uani 1.00 d . . . C(2) C -1.2538(4) -0.4852(3) -0.6165(3) 0.0610(8) Uani 1.00 d . . . C(3) C -1.1743(4) -0.4574(2) -0.7280(2) 0.0583(7) Uani 1.00 d . . . C(4) C -0.9654(4) -0.4667(3) -0.7591(2) 0.0494(6) Uani 1.00 d . . . C(5) C -0.8537(4) -0.5127(3) -0.6907(2) 0.0537(7) Uani 1.00 d . . . C(6) C -0.9330(4) -0.5422(2) -0.5812(2) 0.0597(7) Uani 1.00 d . . . C(7) C -1.1361(4) -0.4805(3) -0.3313(2) 0.0645(8) Uani 1.00 d . . . C(8) C -1.2714(4) -0.4668(3) -0.2302(2) 0.0661(8) Uani 1.00 d . . . C(9) C -1.2387(5) -0.4114(3) -0.1605(2) 0.0757(9) Uani 1.00 d . . . C(10) C -1.0778(5) -0.3714(3) -0.1915(2) 0.0739(9) Uani 1.00 d . . . C(11) C -0.9397(4) -0.3856(3) -0.2894(2) 0.0644(8) Uani 1.00 d . . . C(12) C -0.9740(4) -0.4412(3) -0.3576(2) 0.0683(8) Uani 1.00 d . . . C(13) C -1.5649(5) -0.4972(3) -0.1061(3) 0.108(1) Uani 1.00 d . . . C(14) C -0.7595(4) -0.3443(3) -0.3280(2) 0.0700(8) Uani 1.00 d . . . C(15) C -0.8275(4) -0.2952(3) -0.4329(2) 0.0560(7) Uani 1.00 d . . . C(16) C -0.6511(4) -0.2489(3) -0.4583(3) 0.0647(7) Uani 1.00 d . . . C(17) C -0.4782(5) -0.1495(3) -0.5795(4) 0.117(1) Uani 1.00 d . . . C(18) C -1.1510(4) -0.3059(3) -0.5820(3) 0.0712(9) Uani 1.00 d . . . C(19) C -0.8031(3) -0.3466(2) -0.6490(2) 0.0438(6) Uani 1.00 d . . . C(20) C -0.8913(3) -0.3548(3) -0.7949(2) 0.0451(6) Uani 1.00 d . . . C(21) C -0.5713(4) -0.3084(3) -0.9026(3) 0.0671(8) Uani 1.00 d . . . C(22) C -0.9202(4) -0.2586(3) -0.9207(2) 0.0527(7) Uani 1.00 d . . . C(23) C -0.9075(4) -0.1616(2) -1.0478(3) 0.0695(8) Uani 1.00 d . . . C(24) C -0.7297(5) -0.1332(3) -1.1213(3) 0.106(1) Uani 1.00 d . . . C(25) C -1.0921(6) -0.1775(3) -1.1447(3) 0.109(1) Uani 1.00 d . . . C(26) C -0.9673(6) -0.1201(3) -0.9361(3) 0.103(1) Uani 1.00 d . . . C(27) C -0.8587(4) -0.4210(3) -0.8474(2) 0.0550(7) Uani 1.00 d . . . H(1) H -1.4011 -0.4751 -0.5911 0.0865 Uiso 1.00 calc . . . H(2) H -1.2573 -0.4262 -0.7810 0.0706 Uiso 1.00 calc . . . H(3) H -0.7150 -0.5239 -0.7155 0.0592 Uiso 1.00 calc . . . H(4) H -0.8565 -0.5727 -0.5332 0.0790 Uiso 1.00 calc . . . H(5) H -1.3328 -0.4013 -0.0908 0.0834 Uiso 1.00 calc . . . H(6) H -1.0608 -0.3306 -0.1455 0.0808 Uiso 1.00 calc . . . H(7) H -0.8739 -0.4499 -0.4287 0.0882 Uiso 1.00 calc . . . H(8) H -1.6288 -0.4536 -0.1143 0.1514 Uiso 1.00 calc . . . H(9) H -1.4903 -0.4929 -0.0211 0.1288 Uiso 1.00 calc . . . H(10) H -1.6595 -0.5307 -0.1121 0.1645 Uiso 1.00 calc . . . H(11) H -0.6393 -0.3693 -0.3649 0.0782 Uiso 1.00 calc . . . H(12) H -0.7048 -0.3227 -0.2481 0.0762 Uiso 1.00 calc . . . H(13) H -0.9308 -0.2675 -0.3900 0.0693 Uiso 1.00 calc . . . H(14) H -0.3513 -0.1665 -0.5865 0.1583 Uiso 1.00 calc . . . H(15) H -0.4856 -0.1250 -0.4931 0.1575 Uiso 1.00 calc . . . H(16) H -0.4988 -0.1150 -0.6386 0.1650 Uiso 1.00 calc . . . H(17) H -1.0393 -0.3476 -0.8003 0.0451 Uiso 1.00 calc . . . H(18) H -0.5080 -0.3461 -0.8631 0.0965 Uiso 1.00 calc . . . H(19) H -0.5082 -0.2724 -0.8663 0.0999 Uiso 1.00 calc . . . H(20) H -0.5539 -0.3071 -0.9973 0.1047 Uiso 1.00 calc . . . H(21) H -0.6809 -0.1577 -1.1904 0.1508 Uiso 1.00 calc . . . H(22) H -0.6208 -0.1234 -1.0578 0.1481 Uiso 1.00 calc . . . H(23) H -0.7838 -0.0921 -1.1591 0.1384 Uiso 1.00 calc . . . H(24) H -1.1484 -0.1406 -1.1727 0.1318 Uiso 1.00 calc . . . H(25) H -1.1742 -0.2638 -0.5846 0.1154 Uiso 1.00 calc . . . H(26) H -1.2081 -0.3235 -0.6668 0.1218 Uiso 1.00 calc . . . H(27) H -1.2231 -0.3200 -0.5157 0.1140 Uiso 1.00 calc . . . H(28) H -1.0354 -0.2037 -1.2071 0.1607 Uiso 1.00 calc . . . H(29) H -1.2003 -0.2027 -1.1029 0.1559 Uiso 1.00 calc . . . H(30) H -0.8484 -0.1106 -0.8725 0.1324 Uiso 1.00 calc . . . H(31) H -1.0230 -0.0809 -0.9656 0.1148 Uiso 1.00 calc . . . H(32) H -1.0725 -0.1360 -0.8803 0.1081 Uiso 1.00 calc . . . H(33) H -0.7033 -0.4290 -0.8488 0.0626 Uiso 1.00 calc . . . H(34) H -0.9090 -0.4237 -0.9372 0.0721 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S(1) 0.0814(5) 0.0582(4) 0.1251(6) -0.0182(4) -0.0117(5) 0.0118(4) O(1) 0.106(1) 0.056(1) 0.076(1) -0.017(1) 0.032(1) -0.0047(9) O(2) 0.085(1) 0.084(1) 0.083(1) -0.009(1) 0.025(1) 0.001(1) O(3) 0.062(1) 0.094(1) 0.096(1) -0.016(1) -0.0089(10) -0.024(1) O(4) 0.0382(8) 0.0644(10) 0.065(1) 0.0078(8) -0.0075(7) -0.0039(8) O(5) 0.0439(9) 0.073(1) 0.108(1) 0.0121(9) 0.0085(10) 0.028(1) O(6) 0.058(1) 0.0541(10) 0.079(1) 0.0064(8) 0.0121(9) 0.0190(8) N(1) 0.0359(9) 0.0469(10) 0.054(1) 0.0025(8) -0.0046(8) -0.0097(8) N(2) 0.0385(9) 0.050(1) 0.058(1) 0.0004(8) -0.0003(9) 0.0049(9) C(1) 0.070(2) 0.040(1) 0.070(1) -0.010(1) 0.011(1) -0.007(1) C(2) 0.044(1) 0.057(2) 0.082(2) -0.008(1) 0.006(1) -0.008(1) C(3) 0.049(1) 0.052(1) 0.072(2) -0.005(1) -0.013(1) -0.003(1) C(4) 0.054(1) 0.041(1) 0.052(1) -0.001(1) -0.004(1) -0.0109(10) C(5) 0.052(1) 0.046(1) 0.064(1) 0.003(1) 0.003(1) -0.009(1) C(6) 0.067(2) 0.040(1) 0.072(2) 0.006(1) 0.002(1) 0.000(1) C(7) 0.080(2) 0.053(1) 0.061(2) 0.000(1) 0.011(1) 0.001(1) C(8) 0.078(2) 0.063(1) 0.058(2) 0.012(1) 0.007(1) 0.013(1) C(9) 0.101(2) 0.076(2) 0.051(2) 0.014(1) 0.011(2) -0.004(1) C(10) 0.099(2) 0.071(2) 0.051(1) 0.007(1) -0.004(1) -0.008(1) C(11) 0.085(2) 0.062(1) 0.045(1) -0.006(1) -0.009(1) -0.003(1) C(12) 0.082(2) 0.060(1) 0.064(2) -0.006(1) 0.012(1) -0.006(1) C(13) 0.100(2) 0.130(3) 0.097(2) 0.015(2) 0.046(2) 0.015(2) C(14) 0.082(2) 0.071(2) 0.055(1) -0.012(1) -0.020(1) -0.006(1) C(15) 0.053(1) 0.053(1) 0.061(1) 0.000(1) -0.003(1) -0.0190(10) C(16) 0.053(1) 0.053(1) 0.087(2) -0.002(1) 0.004(1) -0.032(1) C(17) 0.085(2) 0.053(2) 0.215(4) -0.019(2) 0.006(3) 0.002(2) C(18) 0.038(1) 0.093(2) 0.082(2) 0.018(1) 0.004(1) -0.010(2) C(19) 0.038(1) 0.040(1) 0.053(1) -0.0004(10) -0.0016(9) -0.0017(10) C(20) 0.035(1) 0.048(1) 0.052(1) -0.0004(10) -0.0038(10) -0.0002(10) C(21) 0.043(1) 0.072(2) 0.087(2) 0.006(1) 0.014(1) 0.015(2) C(22) 0.049(1) 0.052(1) 0.057(1) 0.004(1) -0.002(1) 0.002(1) C(23) 0.081(2) 0.046(1) 0.081(2) 0.010(1) 0.001(1) 0.014(1) C(24) 0.112(3) 0.080(2) 0.130(3) 0.003(2) 0.042(2) 0.035(2) C(25) 0.123(3) 0.081(2) 0.117(3) -0.005(2) -0.052(2) 0.031(2) C(26) 0.144(3) 0.064(2) 0.104(2) 0.017(2) 0.035(2) -0.010(2) C(27) 0.062(2) 0.053(1) 0.049(1) 0.001(1) -0.001(1) -0.005(1) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S(1) C(16) 1.741(3) . . yes S(1) C(17) 1.783(3) . . yes O(1) C(1) 1.405(3) . . yes O(1) C(7) 1.401(3) . . yes O(2) C(8) 1.365(4) . . yes O(2) C(13) 1.418(4) . . yes O(3) C(16) 1.225(3) . . yes O(4) C(19) 1.226(3) . . yes O(5) C(22) 1.211(3) . . yes O(6) C(22) 1.329(3) . . yes O(6) C(23) 1.466(3) . . yes N(1) C(15) 1.466(3) . . yes N(1) C(18) 1.469(3) . . yes N(1) C(19) 1.356(3) . . yes N(2) C(20) 1.463(3) . . yes N(2) C(21) 1.473(3) . . yes N(2) C(22) 1.356(3) . . yes C(1) C(2) 1.370(4) . . yes C(1) C(6) 1.378(4) . . yes C(2) C(3) 1.381(4) . . yes C(3) C(4) 1.393(4) . . yes C(4) C(5) 1.378(3) . . yes C(4) C(27) 1.502(3) . . yes C(5) C(6) 1.380(4) . . yes C(7) C(8) 1.388(4) . . yes C(7) C(12) 1.366(4) . . yes C(8) C(9) 1.389(4) . . yes C(9) C(10) 1.383(4) . . yes C(10) C(11) 1.379(4) . . yes C(11) C(12) 1.387(4) . . yes C(11) C(14) 1.512(4) . . yes C(14) C(15) 1.535(4) . . yes C(15) C(16) 1.529(4) . . yes C(19) C(20) 1.548(3) . . yes C(20) C(27) 1.532(3) . . yes C(23) C(24) 1.505(4) . . yes C(23) C(25) 1.525(4) . . yes C(23) C(26) 1.490(4) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(16) S(1) C(17) 100.5(2) . 1_555 1_555 yes C(1) O(1) C(7) 108.1(2) . 1_555 1_555 yes C(8) O(2) C(13) 117.5(3) . 1_555 1_555 yes C(22) O(6) C(23) 121.7(2) . 1_555 1_555 yes C(15) N(1) C(18) 116.4(2) . 1_555 1_555 yes C(15) N(1) C(19) 119.3(2) . 1_555 1_555 yes C(18) N(1) C(19) 124.3(2) . 1_555 1_555 yes C(20) N(2) C(21) 120.5(2) . 1_555 1_555 yes C(20) N(2) C(22) 118.3(2) . 1_555 1_555 yes C(21) N(2) C(22) 120.9(2) . 1_555 1_555 yes O(1) C(1) C(2) 118.8(3) . 1_555 1_555 yes O(1) C(1) C(6) 119.5(3) . 1_555 1_555 yes C(2) C(1) C(6) 120.9(3) . 1_555 1_555 yes C(1) C(2) C(3) 119.1(3) . 1_555 1_555 yes C(2) C(3) C(4) 120.5(3) . 1_555 1_555 yes C(3) C(4) C(5) 117.9(3) . 1_555 1_555 yes C(3) C(4) C(27) 119.9(3) . 1_555 1_555 yes C(5) C(4) C(27) 121.4(3) . 1_555 1_555 yes C(4) C(5) C(6) 121.5(3) . 1_555 1_555 yes C(1) C(6) C(5) 118.2(3) . 1_555 1_555 yes O(1) C(7) C(8) 117.0(3) . 1_555 1_555 yes O(1) C(7) C(12) 122.5(3) . 1_555 1_555 yes C(8) C(7) C(12) 120.6(3) . 1_555 1_555 yes O(2) C(8) C(7) 116.2(3) . 1_555 1_555 yes O(2) C(8) C(9) 126.2(3) . 1_555 1_555 yes C(7) C(8) C(9) 117.5(3) . 1_555 1_555 yes C(8) C(9) C(10) 121.0(3) . 1_555 1_555 yes C(9) C(10) C(11) 121.6(3) . 1_555 1_555 yes C(10) C(11) C(12) 116.6(3) . 1_555 1_555 yes C(10) C(11) C(14) 124.5(3) . 1_555 1_555 yes C(12) C(11) C(14) 118.9(3) . 1_555 1_555 yes C(7) C(12) C(11) 122.6(3) . 1_555 1_555 yes C(11) C(14) C(15) 112.6(3) . 1_555 1_555 yes N(1) C(15) C(14) 117.3(2) . 1_555 1_555 yes N(1) C(15) C(16) 110.6(2) . 1_555 1_555 yes C(14) C(15) C(16) 112.0(2) . 1_555 1_555 yes S(1) C(16) O(3) 123.7(2) . 1_555 1_555 yes S(1) C(16) C(15) 114.7(2) . 1_555 1_555 yes O(3) C(16) C(15) 121.3(3) . 1_555 1_555 yes O(4) C(19) N(1) 121.8(2) . 1_555 1_555 yes O(4) C(19) C(20) 119.4(2) . 1_555 1_555 yes N(1) C(19) C(20) 118.6(2) . 1_555 1_555 yes N(2) C(20) C(19) 108.3(2) . 1_555 1_555 yes N(2) C(20) C(27) 113.1(2) . 1_555 1_555 yes C(19) C(20) C(27) 112.3(2) . 1_555 1_555 yes O(5) C(22) O(6) 125.2(3) . 1_555 1_555 yes O(5) C(22) N(2) 123.7(3) . 1_555 1_555 yes O(6) C(22) N(2) 111.1(2) . 1_555 1_555 yes O(6) C(23) C(24) 102.4(3) . 1_555 1_555 yes O(6) C(23) C(25) 109.7(3) . 1_555 1_555 yes O(6) C(23) C(26) 110.1(3) . 1_555 1_555 yes C(24) C(23) C(25) 110.7(3) . 1_555 1_555 yes C(24) C(23) C(26) 110.3(3) . 1_555 1_555 yes C(25) C(23) C(26) 113.1(3) . 1_555 1_555 yes C(4) C(27) C(20) 109.4(2) . 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S(1) C(16) C(15) N(1) 35.2(3) 1_555 1_555 1_555 1_555 yes S(1) C(16) C(15) C(14) 168.2(2) 1_555 1_555 1_555 1_555 yes O(1) C(1) C(2) C(3) 159.1(3) 1_555 1_555 1_555 1_555 yes O(1) C(1) C(6) C(5) -157.2(3) 1_555 1_555 1_555 1_555 yes O(1) C(7) C(8) O(2) 1.5(4) 1_555 1_555 1_555 1_555 yes O(1) C(7) C(8) C(9) -176.6(3) 1_555 1_555 1_555 1_555 yes O(1) C(7) C(12) C(11) 176.1(3) 1_555 1_555 1_555 1_555 yes O(2) C(8) C(7) C(12) 179.8(3) 1_555 1_555 1_555 1_555 yes O(2) C(8) C(9) C(10) -177.5(3) 1_555 1_555 1_555 1_555 yes O(3) C(16) S(1) C(17) -1.1(3) 1_555 1_555 1_555 1_555 yes O(3) C(16) C(15) N(1) -150.4(3) 1_555 1_555 1_555 1_555 yes O(3) C(16) C(15) C(14) -17.5(4) 1_555 1_555 1_555 1_555 yes O(4) C(19) N(1) C(15) 10.3(4) 1_555 1_555 1_555 1_555 yes O(4) C(19) N(1) C(18) -170.6(3) 1_555 1_555 1_555 1_555 yes O(4) C(19) C(20) N(2) -74.1(3) 1_555 1_555 1_555 1_555 yes O(4) C(19) C(20) C(27) 51.5(3) 1_555 1_555 1_555 1_555 yes O(5) C(22) O(6) C(23) 3.9(4) 1_555 1_555 1_555 1_555 yes O(5) C(22) N(2) C(20) -2.0(4) 1_555 1_555 1_555 1_555 yes O(5) C(22) N(2) C(21) -176.1(3) 1_555 1_555 1_555 1_555 yes O(6) C(22) N(2) C(20) 179.6(2) 1_555 1_555 1_555 1_555 yes O(6) C(22) N(2) C(21) 5.5(4) 1_555 1_555 1_555 1_555 yes N(1) C(15) C(14) C(11) -57.5(3) 1_555 1_555 1_555 1_555 yes N(1) C(19) C(20) N(2) 101.0(3) 1_555 1_555 1_555 1_555 yes N(1) C(19) C(20) C(27) -133.5(2) 1_555 1_555 1_555 1_555 yes N(2) C(20) C(27) C(4) -178.2(2) 1_555 1_555 1_555 1_555 yes N(2) C(22) O(6) C(23) -177.7(2) 1_555 1_555 1_555 1_555 yes C(1) O(1) C(7) C(8) 144.7(3) 1_555 1_555 1_555 1_555 yes C(1) O(1) C(7) C(12) -33.6(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -1.8(4) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) -1.8(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) O(1) C(7) -72.3(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 12.1(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 11.6(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(27) -158.6(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) -10.4(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -9.8(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(27) C(20) 50.3(3) 1_555 1_555 1_555 1_555 yes C(4) C(27) C(20) C(19) 58.9(3) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(27) C(20) -119.5(3) 1_555 1_555 1_555 1_555 yes C(6) C(1) O(1) C(7) 97.3(3) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(4) C(27) 160.2(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) O(2) C(13) 177.8(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 0.3(5) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(11) C(10) 0.4(5) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(11) C(14) -178.4(3) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(11) -2.2(5) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) -2.2(5) 1_555 1_555 1_555 1_555 yes C(9) C(8) O(2) C(13) -4.3(5) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(12) 1.8(5) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 1.8(5) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(14) -179.5(3) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(14) C(15) -86.0(4) 1_555 1_555 1_555 1_555 yes C(11) C(14) C(15) C(16) 173.0(2) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(14) C(15) 92.8(3) 1_555 1_555 1_555 1_555 yes C(14) C(15) N(1) C(18) 109.0(3) 1_555 1_555 1_555 1_555 yes C(14) C(15) N(1) C(19) -71.8(3) 1_555 1_555 1_555 1_555 yes C(15) N(1) C(19) C(20) -164.6(2) 1_555 1_555 1_555 1_555 yes C(15) C(16) S(1) C(17) 173.0(2) 1_555 1_555 1_555 1_555 yes C(16) C(15) N(1) C(18) -120.8(3) 1_555 1_555 1_555 1_555 yes C(16) C(15) N(1) C(19) 58.4(3) 1_555 1_555 1_555 1_555 yes C(18) N(1) C(19) C(20) 14.5(4) 1_555 1_555 1_555 1_555 yes C(19) C(20) N(2) C(21) 67.5(3) 1_555 1_555 1_555 1_555 yes C(19) C(20) N(2) C(22) -106.6(2) 1_555 1_555 1_555 1_555 yes C(21) N(2) C(20) C(27) -57.6(3) 1_555 1_555 1_555 1_555 yes C(22) O(6) C(23) C(24) -179.9(3) 1_555 1_555 1_555 1_555 yes C(22) O(6) C(23) C(25) -62.3(4) 1_555 1_555 1_555 1_555 yes C(22) O(6) C(23) C(26) 62.8(4) 1_555 1_555 1_555 1_555 yes C(22) N(2) C(20) C(27) 128.3(3) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) C(17) 3.293(4) . 2_344 ? O(3) C(18) 3.352(4) . 1_655 ? O(4) C(18) 3.233(4) . 1_655 ? O(5) C(21) 3.191(4) . 1_455 ? #------------------------------------------------------------------------------