# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1699 #------------------------------------------------------------------------------ data_haba018/aza15FK #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C18 H25 F2 K N2 O5 S ' _chemical_formula_moiety '?' _chemical_formula_weight 458.56 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 8.564(2) _cell_length_b 16.354(2) _cell_length_c 15.510(2) _cell_angle_alpha 90 _cell_angle_beta 93.81(2) _cell_angle_gamma 90 _cell_volume 2167.6(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.7 _cell_measurement_theta_max 14.9 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.750 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.500 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.405 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.389 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.781 _exptl_absorpt_correction_T_max 0.981 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 5331 _diffrn_reflns_av_R_equivalents 0.042 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9998 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9998 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.35 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4966 _reflns_number_gt 3165 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0481 _refine_ls_wR_factor_ref 0.1362 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4966 _refine_ls_number_parameters 262 _refine_ls_goodness_of_fit_ref 1.310 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0200 _refine_diff_density_max 0.26 _refine_diff_density_min -0.36 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;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' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'K' 'K' 0.200 0.250 ;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 K(1) K -0.05811(6) 0.36478(3) 0.80380(4) 0.0488(2) Uani 1.00 d . . . S(1) S 0.1865(1) 0.51699(5) 0.82081(6) 0.0750(3) Uani 1.00 d . . . F(1) F 0.5697(2) 0.41951(9) 0.4615(1) 0.0687(5) Uani 1.00 d . . . F(2) F 0.4972(2) 0.13707(9) 0.48265(10) 0.0637(5) Uani 1.00 d . . . O(1) O -0.1882(2) 0.4342(1) 0.6510(1) 0.0538(5) Uani 1.00 d . . . O(2) O -0.2890(2) 0.4809(1) 0.8154(1) 0.0622(6) Uani 1.00 d . . . O(3) O -0.3358(2) 0.3193(1) 0.8744(1) 0.0656(6) Uani 1.00 d . . . O(4) O -0.2047(2) 0.2244(1) 0.7382(1) 0.0560(5) Uani 1.00 d . . . O(5) O 0.6344(2) 0.2619(1) 0.4059(1) 0.0605(6) Uani 1.00 d . . . N(1) N 0.0360(2) 0.3051(1) 0.6406(1) 0.0469(6) Uani 1.00 d . . . N(2) N 0.2329(3) 0.6221(2) 0.6847(2) 0.085(1) Uani 1.00 d . . . C(1) C -0.0230(3) 0.3544(2) 0.5672(2) 0.0560(8) Uani 1.00 d . . . C(2) C -0.0694(3) 0.4390(2) 0.5917(2) 0.0593(8) Uani 1.00 d . . . C(3) C -0.2500(4) 0.5122(2) 0.6701(2) 0.0675(9) Uani 1.00 d . . . C(4) C -0.3684(3) 0.5032(2) 0.7361(2) 0.0693(9) Uani 1.00 d . . . C(5) C -0.3892(4) 0.4610(2) 0.8818(2) 0.077(1) Uani 1.00 d . . . C(6) C -0.4598(4) 0.3777(2) 0.8707(2) 0.079(1) Uani 1.00 d . . . C(7) C -0.3820(3) 0.2391(2) 0.8490(2) 0.0699(10) Uani 1.00 d . . . C(8) C -0.3665(3) 0.2248(2) 0.7545(2) 0.0646(9) Uani 1.00 d . . . C(9) C -0.1809(3) 0.2075(2) 0.6504(2) 0.0651(9) Uani 1.00 d . . . C(10) C -0.0105(3) 0.2190(2) 0.6337(2) 0.0594(8) Uani 1.00 d . . . C(11) C 0.2037(3) 0.3181(2) 0.6646(2) 0.0502(7) Uani 1.00 d . . . C(12) C 0.3183(3) 0.3034(1) 0.5955(1) 0.0450(6) Uani 1.00 d . . . C(13) C 0.3916(3) 0.3691(1) 0.5579(2) 0.0482(7) Uani 1.00 d . . . C(14) C 0.4970(3) 0.3551(1) 0.4964(2) 0.0479(7) Uani 1.00 d . . . C(15) C 0.5339(3) 0.2780(1) 0.4676(2) 0.0455(6) Uani 1.00 d . . . C(16) C 0.4602(3) 0.2143(1) 0.5076(1) 0.0466(7) Uani 1.00 d . . . C(17) C 0.3555(3) 0.2247(1) 0.5696(2) 0.0474(7) Uani 1.00 d . . . C(18) C 0.2132(3) 0.5772(2) 0.7403(2) 0.0582(8) Uani 1.00 d . . . H(1) H 0.3685 0.4232 0.5751 0.0565 Uiso 1.00 calc . . . H(2) H 0.3086 0.1786 0.5947 0.0551 Uiso 1.00 calc . . . H(3) H 0.0563 0.3582 0.5275 0.0669 Uiso 1.00 calc . . . H(4) H -0.1120 0.3276 0.5404 0.0669 Uiso 1.00 calc . . . H(5) H -0.1086 0.4681 0.5417 0.0703 Uiso 1.00 calc . . . H(6) H 0.0182 0.4673 0.6179 0.0703 Uiso 1.00 calc . . . H(7) H -0.1677 0.5468 0.6922 0.0819 Uiso 1.00 calc . . . H(8) H -0.2982 0.5354 0.6189 0.0819 Uiso 1.00 calc . . . H(9) H -0.4420 0.4618 0.7186 0.0821 Uiso 1.00 calc . . . H(10) H -0.4221 0.5535 0.7426 0.0821 Uiso 1.00 calc . . . H(11) H -0.3301 0.4637 0.9357 0.0942 Uiso 1.00 calc . . . H(12) H -0.4708 0.5007 0.8807 0.0942 Uiso 1.00 calc . . . H(13) H -0.5172 0.3740 0.8162 0.0947 Uiso 1.00 calc . . . H(14) H -0.5273 0.3674 0.9155 0.0947 Uiso 1.00 calc . . . H(15) H -0.3175 0.2008 0.8810 0.0831 Uiso 1.00 calc . . . H(16) H -0.4878 0.2311 0.8614 0.0831 Uiso 1.00 calc . . . H(17) H -0.4183 0.2674 0.7223 0.0763 Uiso 1.00 calc . . . H(18) H -0.4120 0.1738 0.7384 0.0763 Uiso 1.00 calc . . . H(19) H -0.2101 0.1524 0.6377 0.0766 Uiso 1.00 calc . . . H(20) H -0.2428 0.2434 0.6144 0.0766 Uiso 1.00 calc . . . H(21) H 0.0069 0.2003 0.5775 0.0697 Uiso 1.00 calc . . . H(22) H 0.0519 0.1882 0.6752 0.0697 Uiso 1.00 calc . . . H(23) H 0.2168 0.3730 0.6831 0.0593 Uiso 1.00 calc . . . H(24) H 0.2328 0.2823 0.7113 0.0593 Uiso 1.00 calc . . . H(26) H 0.7321 0.2401 0.4297 0.0704 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 K(1) 0.0485(3) 0.0497(3) 0.0479(3) -0.0040(2) 0.0008(2) 0.0066(2) S(1) 0.0816(5) 0.0532(4) 0.0908(6) -0.0146(4) 0.0101(4) -0.0032(4) F(1) 0.0721(10) 0.0464(9) 0.090(1) -0.0060(7) 0.0238(9) 0.0049(8) F(2) 0.087(1) 0.0408(8) 0.0635(9) 0.0106(7) 0.0088(8) -0.0037(7) O(1) 0.061(1) 0.0433(10) 0.058(1) 0.0045(8) 0.0092(8) 0.0127(8) O(2) 0.058(1) 0.061(1) 0.067(1) 0.0060(9) 0.0048(9) -0.0007(9) O(3) 0.050(1) 0.070(1) 0.076(1) -0.0044(9) -0.0021(9) 0.011(1) O(4) 0.0483(10) 0.056(1) 0.062(1) -0.0090(8) -0.0091(8) 0.0082(9) O(5) 0.058(1) 0.063(1) 0.061(1) 0.0099(9) 0.0106(9) -0.0054(9) N(1) 0.048(1) 0.048(1) 0.045(1) 0.0014(9) -0.0011(9) 0.0029(9) N(2) 0.076(2) 0.088(2) 0.095(2) 0.001(1) 0.023(2) 0.009(2) C(1) 0.053(1) 0.072(2) 0.043(1) 0.002(1) 0.002(1) 0.007(1) C(2) 0.059(2) 0.061(2) 0.057(2) 0.000(1) 0.004(1) 0.020(1) C(3) 0.084(2) 0.044(2) 0.073(2) 0.014(1) -0.002(2) 0.013(1) C(4) 0.066(2) 0.061(2) 0.080(2) 0.022(1) 0.002(2) 0.002(2) C(5) 0.075(2) 0.080(2) 0.077(2) 0.014(2) 0.014(2) -0.006(2) C(6) 0.058(2) 0.097(3) 0.084(2) 0.009(2) 0.016(2) 0.018(2) C(7) 0.056(2) 0.074(2) 0.079(2) -0.016(1) -0.002(1) 0.028(2) C(8) 0.049(1) 0.063(2) 0.080(2) -0.017(1) -0.010(1) 0.016(1) C(9) 0.062(2) 0.058(2) 0.073(2) -0.010(1) -0.013(1) -0.002(1) C(10) 0.067(2) 0.052(2) 0.058(2) -0.001(1) -0.005(1) -0.008(1) C(11) 0.053(1) 0.052(1) 0.045(1) -0.002(1) -0.002(1) -0.005(1) C(12) 0.045(1) 0.045(1) 0.043(1) -0.001(1) -0.0067(10) -0.002(1) C(13) 0.049(1) 0.037(1) 0.058(1) 0.002(1) -0.003(1) -0.006(1) C(14) 0.048(1) 0.042(1) 0.053(1) -0.005(1) -0.001(1) 0.005(1) C(15) 0.045(1) 0.047(1) 0.044(1) 0.003(1) -0.0049(10) -0.002(1) C(16) 0.056(1) 0.036(1) 0.045(1) 0.006(1) -0.008(1) -0.0017(10) C(17) 0.055(1) 0.041(1) 0.045(1) -0.004(1) -0.005(1) 0.003(1) C(18) 0.042(1) 0.054(2) 0.080(2) -0.001(1) 0.014(1) -0.015(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 K(1) S(1) 3.253(1) . . yes K(1) F(2) 2.783(2) . 4_455 yes K(1) O(1) 2.792(2) . . yes K(1) O(2) 2.757(2) . . yes K(1) O(3) 2.785(2) . . yes K(1) O(4) 2.777(2) . . yes K(1) O(5) 3.028(2) . 4_455 yes K(1) N(1) 2.877(2) . . yes S(1) C(18) 1.618(3) . . yes F(1) C(14) 1.355(3) . . yes F(2) C(16) 1.365(3) . . yes O(1) C(2) 1.418(3) . . yes O(1) C(3) 1.420(3) . . yes O(2) C(4) 1.413(4) . . yes O(2) C(5) 1.421(4) . . yes O(3) C(6) 1.426(4) . . yes O(3) C(7) 1.417(4) . . yes O(4) C(8) 1.425(3) . . yes O(4) C(9) 1.418(4) . . yes O(5) C(15) 1.355(3) . . yes O(5) H(26) 0.960 . . no N(1) C(1) 1.458(3) . . yes N(1) C(10) 1.465(3) . . yes N(1) C(11) 1.474(3) . . yes N(2) C(18) 1.153(4) . . yes C(1) C(2) 1.496(4) . . yes C(1) H(3) 0.948 . . no C(1) H(4) 0.951 . . no C(2) H(5) 0.953 . . no C(2) H(6) 0.950 . . no C(3) C(4) 1.495(4) . . yes C(3) H(7) 0.950 . . no C(3) H(8) 0.950 . . no C(4) H(9) 0.952 . . no C(4) H(10) 0.951 . . no C(5) C(6) 1.497(5) . . yes C(5) H(11) 0.949 . . no C(5) H(12) 0.953 . . no C(6) H(13) 0.951 . . no C(6) H(14) 0.947 . . no C(7) C(8) 1.499(4) . . yes C(7) H(15) 0.952 . . no C(7) H(16) 0.948 . . no C(8) H(17) 0.949 . . no C(8) H(18) 0.948 . . no C(9) C(10) 1.511(4) . . yes C(9) H(19) 0.952 . . no C(9) H(20) 0.947 . . no C(10) H(21) 0.944 . . no C(10) H(22) 0.954 . . no C(11) C(12) 1.519(3) . . yes C(11) H(23) 0.947 . . no C(11) H(24) 0.953 . . no C(12) C(13) 1.392(3) . . yes C(12) C(17) 1.391(3) . . yes C(13) C(14) 1.375(4) . . yes C(13) H(1) 0.949 . . no C(14) C(15) 1.381(3) . . yes C(15) C(16) 1.386(3) . . yes C(16) C(17) 1.369(3) . . yes C(17) H(2) 0.950 . . no #------------------------------------------------------------------------------ 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 S(1) K(1) F(2) 82.04(4) . 1_555 4_455 yes S(1) K(1) O(1) 88.64(4) . 1_555 1_555 yes S(1) K(1) O(2) 85.89(5) . 1_555 1_555 yes S(1) K(1) O(3) 137.28(5) . 1_555 1_555 yes S(1) K(1) O(4) 159.29(5) . 1_555 1_555 yes S(1) K(1) O(5) 98.96(4) . 1_555 4_455 yes S(1) K(1) N(1) 96.56(5) . 1_555 1_555 yes F(2) K(1) O(1) 151.94(5) . 4_455 1_555 yes F(2) K(1) O(2) 91.01(5) . 4_455 1_555 yes F(2) K(1) O(3) 72.43(5) . 4_455 1_555 yes F(2) K(1) O(4) 113.51(5) . 4_455 1_555 yes F(2) K(1) O(5) 54.59(5) . 4_455 4_455 yes F(2) K(1) N(1) 146.51(5) . 4_455 1_555 yes O(1) K(1) O(2) 61.83(5) . 1_555 1_555 yes O(1) K(1) O(3) 98.02(5) . 1_555 1_555 yes O(1) K(1) O(4) 83.10(5) . 1_555 1_555 yes O(1) K(1) O(5) 153.46(6) . 1_555 4_455 yes O(1) K(1) N(1) 60.69(5) . 1_555 1_555 yes O(2) K(1) O(3) 61.52(6) . 1_555 1_555 yes O(2) K(1) O(4) 106.55(6) . 1_555 1_555 yes O(2) K(1) O(5) 143.63(6) . 1_555 4_455 yes O(2) K(1) N(1) 122.37(6) . 1_555 1_555 yes O(3) K(1) O(4) 63.02(6) . 1_555 1_555 yes O(3) K(1) O(5) 93.51(5) . 1_555 4_455 yes O(3) K(1) N(1) 123.51(6) . 1_555 1_555 yes O(4) K(1) O(5) 80.99(5) . 1_555 4_455 yes O(4) K(1) N(1) 62.85(6) . 1_555 1_555 yes O(5) K(1) N(1) 93.06(5) . 4_455 1_555 yes K(1) S(1) C(18) 121.8(1) . 1_555 1_555 yes K(1) F(2) C(16) 105.4(1) . 4_554 1_555 yes K(1) O(1) C(2) 108.1(1) . 1_555 1_555 yes K(1) O(1) C(3) 108.7(1) . 1_555 1_555 yes C(2) O(1) C(3) 112.3(2) . 1_555 1_555 yes K(1) O(2) C(4) 115.2(2) . 1_555 1_555 yes K(1) O(2) C(5) 111.1(2) . 1_555 1_555 yes C(4) O(2) C(5) 114.3(2) . 1_555 1_555 yes K(1) O(3) C(6) 117.3(2) . 1_555 1_555 yes K(1) O(3) C(7) 111.6(2) . 1_555 1_555 yes C(6) O(3) C(7) 114.5(2) . 1_555 1_555 yes K(1) O(4) C(8) 110.6(2) . 1_555 1_555 yes K(1) O(4) C(9) 115.0(1) . 1_555 1_555 yes C(8) O(4) C(9) 112.1(2) . 1_555 1_555 yes K(1) O(5) C(15) 98.8(1) . 4_554 1_555 yes K(1) O(5) H(26) 112.2 . 4_554 1_555 no C(15) O(5) H(26) 112.3 . 1_555 1_555 no K(1) N(1) C(1) 113.4(1) . 1_555 1_555 yes K(1) N(1) C(10) 107.4(1) . 1_555 1_555 yes K(1) N(1) C(11) 93.1(1) . 1_555 1_555 yes C(1) N(1) C(10) 113.3(2) . 1_555 1_555 yes C(1) N(1) C(11) 113.5(2) . 1_555 1_555 yes C(10) N(1) C(11) 114.4(2) . 1_555 1_555 yes N(1) C(1) C(2) 113.4(2) . 1_555 1_555 yes N(1) C(1) H(3) 108.5 . 1_555 1_555 no N(1) C(1) H(4) 108.3 . 1_555 1_555 no C(2) C(1) H(3) 108.5 . 1_555 1_555 no C(2) C(1) H(4) 108.5 . 1_555 1_555 no H(3) C(1) H(4) 109.6 . 1_555 1_555 no O(1) C(2) C(1) 109.1(2) . 1_555 1_555 yes O(1) C(2) H(5) 109.1 . 1_555 1_555 no O(1) C(2) H(6) 109.3 . 1_555 1_555 no C(1) C(2) H(5) 109.9 . 1_555 1_555 no C(1) C(2) H(6) 110.1 . 1_555 1_555 no H(5) C(2) H(6) 109.2 . 1_555 1_555 no O(1) C(3) C(4) 109.5(2) . 1_555 1_555 yes O(1) C(3) H(7) 109.4 . 1_555 1_555 no O(1) C(3) H(8) 109.4 . 1_555 1_555 no C(4) C(3) H(7) 109.5 . 1_555 1_555 no C(4) C(3) H(8) 109.5 . 1_555 1_555 no H(7) C(3) H(8) 109.5 . 1_555 1_555 no O(2) C(4) C(3) 108.2(2) . 1_555 1_555 yes O(2) C(4) H(9) 109.6 . 1_555 1_555 no O(2) C(4) H(10) 109.8 . 1_555 1_555 no C(3) C(4) H(9) 110.0 . 1_555 1_555 no C(3) C(4) H(10) 110.0 . 1_555 1_555 no H(9) C(4) H(10) 109.3 . 1_555 1_555 no O(2) C(5) C(6) 112.6(3) . 1_555 1_555 yes O(2) C(5) H(11) 108.4 . 1_555 1_555 no O(2) C(5) H(12) 108.0 . 1_555 1_555 no C(6) C(5) H(11) 109.4 . 1_555 1_555 no C(6) C(5) H(12) 109.1 . 1_555 1_555 no H(11) C(5) H(12) 109.3 . 1_555 1_555 no O(3) C(6) C(5) 108.1(3) . 1_555 1_555 yes O(3) C(6) H(13) 109.5 . 1_555 1_555 no O(3) C(6) H(14) 109.9 . 1_555 1_555 no C(5) C(6) H(13) 109.9 . 1_555 1_555 no C(5) C(6) H(14) 109.8 . 1_555 1_555 no H(13) C(6) H(14) 109.6 . 1_555 1_555 no O(3) C(7) C(8) 112.0(2) . 1_555 1_555 yes O(3) C(7) H(15) 108.8 . 1_555 1_555 no O(3) C(7) H(16) 109.0 . 1_555 1_555 no C(8) C(7) H(15) 108.7 . 1_555 1_555 no C(8) C(7) H(16) 108.9 . 1_555 1_555 no H(15) C(7) H(16) 109.4 . 1_555 1_555 no O(4) C(8) C(7) 109.0(2) . 1_555 1_555 yes O(4) C(8) H(17) 109.6 . 1_555 1_555 no O(4) C(8) H(18) 109.6 . 1_555 1_555 no C(7) C(8) H(17) 109.4 . 1_555 1_555 no C(7) C(8) H(18) 109.5 . 1_555 1_555 no H(17) C(8) H(18) 109.7 . 1_555 1_555 no O(4) C(9) C(10) 110.1(2) . 1_555 1_555 yes O(4) C(9) H(19) 109.2 . 1_555 1_555 no O(4) C(9) H(20) 109.5 . 1_555 1_555 no C(10) C(9) H(19) 109.1 . 1_555 1_555 no C(10) C(9) H(20) 109.4 . 1_555 1_555 no H(19) C(9) H(20) 109.6 . 1_555 1_555 no N(1) C(10) C(9) 111.6(2) . 1_555 1_555 yes N(1) C(10) H(21) 108.8 . 1_555 1_555 no N(1) C(10) H(22) 108.7 . 1_555 1_555 no C(9) C(10) H(21) 109.3 . 1_555 1_555 no C(9) C(10) H(22) 108.8 . 1_555 1_555 no H(21) C(10) H(22) 109.6 . 1_555 1_555 no N(1) C(11) C(12) 117.6(2) . 1_555 1_555 yes N(1) C(11) H(23) 107.9 . 1_555 1_555 no N(1) C(11) H(24) 107.7 . 1_555 1_555 no C(12) C(11) H(23) 107.2 . 1_555 1_555 no C(12) C(11) H(24) 106.8 . 1_555 1_555 no H(23) C(11) H(24) 109.5 . 1_555 1_555 no C(11) C(12) C(13) 120.2(2) . 1_555 1_555 yes C(11) C(12) C(17) 121.4(2) . 1_555 1_555 yes C(13) C(12) C(17) 118.3(2) . 1_555 1_555 yes C(12) C(13) C(14) 119.8(2) . 1_555 1_555 yes C(12) C(13) H(1) 119.5 . 1_555 1_555 no C(14) C(13) H(1) 120.6 . 1_555 1_555 no F(1) C(14) C(13) 119.2(2) . 1_555 1_555 yes F(1) C(14) C(15) 117.3(2) . 1_555 1_555 yes C(13) C(14) C(15) 123.5(2) . 1_555 1_555 yes O(5) C(15) C(14) 125.2(2) . 1_555 1_555 yes O(5) C(15) C(16) 120.0(2) . 1_555 1_555 yes C(14) C(15) C(16) 114.8(2) . 1_555 1_555 yes F(2) C(16) C(15) 116.6(2) . 1_555 1_555 yes F(2) C(16) C(17) 119.3(2) . 1_555 1_555 yes C(15) C(16) C(17) 124.1(2) . 1_555 1_555 yes C(12) C(17) C(16) 119.4(2) . 1_555 1_555 yes C(12) C(17) H(2) 120.3 . 1_555 1_555 no C(16) C(17) H(2) 120.3 . 1_555 1_555 no S(1) C(18) N(2) 177.9(3) . 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 K(1) S(1) C(18) N(2) 145(7) 1_555 1_555 1_555 1_555 yes K(1) O(1) C(2) C(1) 66.4(2) 1_555 1_555 1_555 1_555 yes K(1) O(1) C(3) C(4) -57.7(2) 1_555 1_555 1_555 1_555 yes K(1) O(2) C(4) C(3) -42.7(3) 1_555 1_555 1_555 1_555 yes K(1) O(2) C(5) C(6) -55.6(3) 1_555 1_555 1_555 1_555 yes K(1) O(3) C(6) C(5) -35.3(3) 1_555 1_555 1_555 1_555 yes K(1) O(3) C(7) C(8) -44.6(3) 1_555 1_555 1_555 1_555 yes K(1) O(4) C(8) C(7) -52.9(2) 1_555 1_555 1_555 1_555 yes K(1) O(4) C(9) C(10) 44.9(3) 1_555 1_555 1_555 1_555 yes K(1) N(1) C(1) C(2) 20.4(2) 1_555 1_555 1_555 1_555 yes K(1) N(1) C(10) C(9) 51.7(2) 1_555 1_555 1_555 1_555 yes K(1) N(1) C(11) C(12) -174.4(2) 1_555 1_555 1_555 1_555 yes S(1) K(1) O(1) C(2) 60.5(2) 1_555 1_555 1_555 1_555 yes S(1) K(1) O(1) C(3) -61.6(2) 1_555 1_555 1_555 1_555 yes S(1) K(1) O(2) C(4) 101.1(2) 1_555 1_555 1_555 1_555 yes S(1) K(1) O(2) C(5) -126.9(2) 1_555 1_555 1_555 1_555 yes S(1) K(1) O(3) C(6) 51.9(2) 1_555 1_555 1_555 1_555 yes S(1) K(1) O(3) C(7) -173.3(1) 1_555 1_555 1_555 1_555 yes S(1) K(1) O(4) C(8) -148.1(1) 1_555 1_555 1_555 1_555 yes S(1) K(1) O(4) C(9) -20.0(2) 1_555 1_555 1_555 1_555 yes S(1) K(1) N(1) C(1) -76.2(2) 1_555 1_555 1_555 1_555 yes S(1) K(1) N(1) C(10) 157.8(1) 1_555 1_555 1_555 1_555 yes S(1) K(1) N(1) C(11) 41.0(1) 1_555 1_555 1_555 1_555 yes F(1) C(14) C(13) C(12) -178.8(2) 1_555 1_555 1_555 1_555 yes F(1) C(14) C(15) O(5) -1.4(3) 1_555 1_555 1_555 1_555 yes F(1) C(14) C(15) C(16) 177.9(2) 1_555 1_555 1_555 1_555 yes F(2) K(1) O(5) C(15) -47.6(1) 1_555 4_554 1_555 1_555 yes F(2) C(16) C(15) O(5) 1.2(3) 1_555 1_555 1_555 1_555 yes F(2) C(16) C(15) C(14) -178.1(2) 1_555 1_555 1_555 1_555 yes F(2) C(16) C(17) C(12) 179.6(2) 1_555 1_555 1_555 1_555 yes O(1) K(1) S(1) C(18) -15.0(1) 1_555 1_555 1_555 1_555 yes O(1) K(1) O(2) C(4) 10.5(2) 1_555 1_555 1_555 1_555 yes O(1) K(1) O(2) C(5) 142.5(2) 1_555 1_555 1_555 1_555 yes O(1) K(1) O(3) C(6) -44.8(2) 1_555 1_555 1_555 1_555 yes O(1) K(1) O(3) C(7) 90.0(2) 1_555 1_555 1_555 1_555 yes O(1) K(1) O(4) C(8) -80.9(2) 1_555 1_555 1_555 1_555 yes O(1) K(1) O(4) C(9) 47.2(2) 1_555 1_555 1_555 1_555 yes O(1) K(1) N(1) C(1) 8.5(1) 1_555 1_555 1_555 1_555 yes O(1) K(1) N(1) C(10) -117.5(2) 1_555 1_555 1_555 1_555 yes O(1) K(1) N(1) C(11) 125.8(1) 1_555 1_555 1_555 1_555 yes O(1) C(2) C(1) N(1) -59.5(3) 1_555 1_555 1_555 1_555 yes O(1) C(3) C(4) O(2) 69.2(3) 1_555 1_555 1_555 1_555 yes O(2) K(1) S(1) C(18) -76.9(1) 1_555 1_555 1_555 1_555 yes O(2) K(1) O(1) C(2) 146.5(2) 1_555 1_555 1_555 1_555 yes O(2) K(1) O(1) C(3) 24.5(2) 1_555 1_555 1_555 1_555 yes O(2) K(1) O(3) C(6) 7.0(2) 1_555 1_555 1_555 1_555 yes O(2) K(1) O(3) C(7) 141.8(2) 1_555 1_555 1_555 1_555 yes O(2) K(1) O(4) C(8) -23.1(2) 1_555 1_555 1_555 1_555 yes O(2) K(1) O(4) C(9) 105.1(2) 1_555 1_555 1_555 1_555 yes O(2) K(1) N(1) C(1) 13.0(2) 1_555 1_555 1_555 1_555 yes O(2) K(1) N(1) C(10) -112.9(1) 1_555 1_555 1_555 1_555 yes O(2) K(1) N(1) C(11) 130.3(1) 1_555 1_555 1_555 1_555 yes O(2) C(5) C(6) O(3) 61.4(3) 1_555 1_555 1_555 1_555 yes O(3) K(1) S(1) C(18) -115.4(1) 1_555 1_555 1_555 1_555 yes O(3) K(1) O(1) C(2) -161.9(2) 1_555 1_555 1_555 1_555 yes O(3) K(1) O(1) C(3) 76.0(2) 1_555 1_555 1_555 1_555 yes O(3) K(1) O(2) C(4) -107.6(2) 1_555 1_555 1_555 1_555 yes O(3) K(1) O(2) C(5) 24.4(2) 1_555 1_555 1_555 1_555 yes O(3) K(1) O(4) C(8) 21.8(1) 1_555 1_555 1_555 1_555 yes O(3) K(1) O(4) C(9) 149.9(2) 1_555 1_555 1_555 1_555 yes O(3) K(1) N(1) C(1) 88.1(2) 1_555 1_555 1_555 1_555 yes O(3) K(1) N(1) C(10) -37.8(2) 1_555 1_555 1_555 1_555 yes O(3) K(1) N(1) C(11) -154.6(1) 1_555 1_555 1_555 1_555 yes O(3) C(7) C(8) O(4) 68.3(3) 1_555 1_555 1_555 1_555 yes O(4) K(1) S(1) C(18) 51.2(2) 1_555 1_555 1_555 1_555 yes O(4) K(1) O(1) C(2) -100.5(2) 1_555 1_555 1_555 1_555 yes O(4) K(1) O(1) C(3) 137.4(2) 1_555 1_555 1_555 1_555 yes O(4) K(1) O(2) C(4) -62.0(2) 1_555 1_555 1_555 1_555 yes O(4) K(1) O(2) C(5) 70.0(2) 1_555 1_555 1_555 1_555 yes O(4) K(1) O(3) C(6) -122.8(2) 1_555 1_555 1_555 1_555 yes O(4) K(1) O(3) C(7) 12.0(2) 1_555 1_555 1_555 1_555 yes O(4) K(1) N(1) C(1) 106.1(2) 1_555 1_555 1_555 1_555 yes O(4) K(1) N(1) C(10) -19.8(1) 1_555 1_555 1_555 1_555 yes O(4) K(1) N(1) C(11) -136.6(1) 1_555 1_555 1_555 1_555 yes O(4) C(9) C(10) N(1) -67.9(3) 1_555 1_555 1_555 1_555 yes O(5) K(1) F(2) C(16) 50.6(1) 1_555 4_554 1_555 1_555 yes O(5) C(15) C(14) C(13) 178.5(2) 1_555 1_555 1_555 1_555 yes O(5) C(15) C(16) C(17) -179.1(2) 1_555 1_555 1_555 1_555 yes N(1) K(1) S(1) C(18) 45.3(1) 1_555 1_555 1_555 1_555 yes N(1) K(1) O(1) C(2) -37.8(2) 1_555 1_555 1_555 1_555 yes N(1) K(1) O(1) C(3) -159.9(2) 1_555 1_555 1_555 1_555 yes N(1) K(1) O(2) C(4) 5.9(2) 1_555 1_555 1_555 1_555 yes N(1) K(1) O(2) C(5) 137.9(2) 1_555 1_555 1_555 1_555 yes N(1) K(1) O(3) C(6) -104.8(2) 1_555 1_555 1_555 1_555 yes N(1) K(1) O(3) C(7) 30.0(2) 1_555 1_555 1_555 1_555 yes N(1) K(1) O(4) C(8) -141.4(2) 1_555 1_555 1_555 1_555 yes N(1) K(1) O(4) C(9) -13.3(2) 1_555 1_555 1_555 1_555 yes N(1) C(11) C(12) C(13) 107.6(3) 1_555 1_555 1_555 1_555 yes N(1) C(11) C(12) C(17) -73.8(3) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(10) C(9) -74.3(3) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(11) C(12) -57.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) O(1) C(3) -173.7(2) 1_555 1_555 1_555 1_555 yes C(2) O(1) C(3) C(4) -177.2(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(10) 143.2(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(11) -84.2(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) O(2) C(5) -173.1(2) 1_555 1_555 1_555 1_555 yes C(4) O(2) C(5) C(6) 76.9(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) O(3) C(7) -168.8(3) 1_555 1_555 1_555 1_555 yes C(6) O(3) C(7) C(8) 91.6(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) O(4) C(9) 177.4(2) 1_555 1_555 1_555 1_555 yes C(8) O(4) C(9) C(10) 172.3(2) 1_555 1_555 1_555 1_555 yes C(9) C(10) N(1) C(11) 153.6(2) 1_555 1_555 1_555 1_555 yes C(10) N(1) C(11) C(12) 74.9(3) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 179.0(2) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(17) C(16) -179.6(2) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 1.3(4) 1_555 1_555 1_555 1_555 yes C(12) C(17) C(16) C(15) -0.1(4) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(17) C(16) -0.9(3) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -2.2(3) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(12) C(17) 0.3(3) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 1.6(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 K(1) S(1) 3.253(1) . . ? K(1) F(2) 2.783(2) . 4_455 ? K(1) O(1) 2.792(2) . . ? K(1) O(2) 2.757(2) . . ? K(1) O(3) 2.785(2) . . ? K(1) O(4) 2.777(2) . . ? K(1) O(5) 3.028(2) . 4_455 ? K(1) N(1) 2.877(2) . . ? K(1) O(2) 2.757(2) . . ? K(1) O(4) 2.777(2) . . ? K(1) F(2) 2.783(2) . 4_455 ? K(1) O(3) 2.785(2) . . ? K(1) O(1) 2.792(2) . . ? K(1) N(1) 2.877(2) . . ? K(1) O(5) 3.028(2) . 4_455 ? K(1) S(1) 3.253(1) . . ? K(1) C(11) 3.304(3) . . ? K(1) C(16) 3.409(2) . 4_455 ? K(1) C(2) 3.501(3) . . ? K(1) C(15) 3.501(2) . 4_455 ? K(1) C(3) 3.515(3) . . ? K(1) C(5) 3.526(3) . . ? K(1) C(8) 3.540(3) . . ? K(1) C(7) 3.559(3) . . ? K(1) C(4) 3.594(3) . . ? K(1) C(10) 3.599(3) . . ? F(1) N(2) 2.995(3) . 3_666 ? F(1) F(1) 3.158(3) . 3_666 ? F(1) C(13) 3.489(3) . 3_666 ? F(1) C(3) 3.489(3) . 3_566 ? F(1) O(1) 3.491(2) . 1_655 ? F(1) C(2) 3.592(3) . 1_655 ? F(2) O(3) 3.290(3) . 4_554 ? O(3) C(16) 3.209(3) . 4_455 ? O(3) C(17) 3.421(3) . 4_455 ? O(5) N(2) 2.661(4) . 3_666 ? N(2) C(7) 3.572(4) . 2_456 ? N(2) C(15) 3.586(4) . 3_666 ? #------------------------------------------------------------------------------ #===END #------------------------------------------------------------------------------ data_haba020/aza15FRb #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C18 H25 F2 N2 O5 Rb S ' _chemical_formula_moiety '?' _chemical_formula_weight 504.93 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 8.875(3) _cell_length_b 18.627(4) _cell_length_c 13.359(3) _cell_angle_alpha 90 _cell_angle_beta 93.72(2) _cell_angle_gamma 90 _cell_volume 2203.8(10) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 11.7 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.522 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.384 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.695 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 4294 _diffrn_reflns_av_R_equivalents 0.062 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.9997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.9997 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.60 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3883 _reflns_number_gt 1236 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0596 _refine_ls_wR_factor_ref 0.1746 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3882 _refine_ls_number_parameters 262 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0708 _refine_diff_density_max 1.39 _refine_diff_density_min -1.19 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;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' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rb' 'Rb' -0.939 2.968 ;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 Rb(1) Rb 0.3992(1) 0.38445(6) 0.61676(7) 0.0850(4) Uani 1.00 d . . . S(1) S 0.6263(4) 0.5322(2) 0.6164(2) 0.109(1) Uani 1.00 d . . . N(2) N 0.696(1) 0.6095(5) 0.7873(8) 0.130(4) Uani 1.00 d . . . C(18) C 0.667(1) 0.5779(6) 0.7149(9) 0.087(4) Uani 1.00 d . . . F(1) F 1.0736(7) 0.1931(3) 0.9649(5) 0.105(2) Uani 1.00 d . . . F(2) F 1.0632(7) 0.4324(3) 1.0557(5) 0.125(3) Uani 1.00 d . . . O(1) O 0.3069(8) 0.4477(5) 0.8049(5) 0.105(3) Uani 1.00 d . . . O(2) O 0.1227(9) 0.4623(4) 0.6267(6) 0.098(3) Uani 1.00 d . . . O(3) O 0.1096(9) 0.3152(5) 0.5785(6) 0.096(3) Uani 1.00 d . . . O(4) O 0.3165(10) 0.2485(5) 0.7161(7) 0.161(4) Uani 1.00 d . . . O(5) O 1.1947(7) 0.2978(3) 1.0787(5) 0.084(2) Uani 1.00 d . . . N(1) N 0.5451(8) 0.3386(5) 0.8229(6) 0.071(3) Uani 1.00 d . . . C(1) C 0.500(1) 0.3851(10) 0.8991(8) 0.137(6) Uani 1.00 d . . . C(2) C 0.410(2) 0.4427(7) 0.8789(9) 0.142(7) Uani 1.00 d . . . C(3) C 0.208(2) 0.5010(7) 0.786(1) 0.136(6) Uani 1.00 d . . . C(4) C 0.103(2) 0.5010(10) 0.712(1) 0.179(8) Uani 1.00 d . . . C(5) C -0.004(2) 0.4245(9) 0.591(2) 0.178(9) Uani 1.00 d . . . C(6) C -0.008(2) 0.365(1) 0.565(2) 0.215(10) Uani 1.00 d . . . C(7) C 0.079(2) 0.259(1) 0.637(1) 0.148(7) Uani 1.00 d . . . C(8) C 0.192(2) 0.2194(7) 0.673(1) 0.141(6) Uani 1.00 d . . . C(9) C 0.385(2) 0.2320(6) 0.796(1) 0.125(6) Uani 1.00 d . . . C(10) C 0.511(1) 0.2638(9) 0.8436(10) 0.141(6) Uani 1.00 d . . . C(11) C 0.696(1) 0.3502(5) 0.7948(6) 0.063(3) Uani 1.00 d . . . C(12) C 0.8244(10) 0.3368(6) 0.8731(6) 0.055(3) Uani 1.00 d . . . C(13) C 0.888(1) 0.2698(6) 0.8847(7) 0.069(4) Uani 1.00 d . . . C(14) C 1.008(1) 0.2598(6) 0.9544(8) 0.068(4) Uani 1.00 d . . . C(15) C 1.072(1) 0.3117(6) 1.0148(7) 0.057(3) Uani 1.00 d . . . C(16) C 1.005(1) 0.3778(6) 1.0003(7) 0.066(3) Uani 1.00 d . . . C(17) C 0.886(1) 0.3909(5) 0.9309(7) 0.067(3) Uani 1.00 d . . . H(1) H 0.5855 0.4087 0.9326 0.1488 Uiso 1.00 calc . . . H(2) H 0.4449 0.3621 0.9507 0.1488 Uiso 1.00 calc . . . H(3) H 0.4710 0.4841 0.8669 0.1078 Uiso 1.00 calc . . . H(4) H 0.3504 0.4544 0.9351 0.1078 Uiso 1.00 calc . . . H(5) H 0.2651 0.5458 0.7725 0.1330 Uiso 1.00 calc . . . H(6) H 0.1573 0.5126 0.8468 0.1330 Uiso 1.00 calc . . . H(7) H 0.0709 0.5498 0.6886 0.1665 Uiso 1.00 calc . . . H(8) H 0.0045 0.4825 0.7381 0.1665 Uiso 1.00 calc . . . H(9) H -0.0459 0.4580 0.5344 0.2327 Uiso 1.00 calc . . . H(10) H -0.0804 0.4313 0.6405 0.2327 Uiso 1.00 calc . . . H(11) H -0.0252 0.3712 0.4886 0.2471 Uiso 1.00 calc . . . H(12) H -0.1009 0.3470 0.5844 0.2471 Uiso 1.00 calc . . . H(13) H -0.0029 0.2335 0.6137 0.1189 Uiso 1.00 calc . . . H(14) H 0.0461 0.2819 0.7045 0.1189 Uiso 1.00 calc . . . H(15) H 0.2184 0.1916 0.6123 0.1413 Uiso 1.00 calc . . . H(16) H 0.1521 0.1807 0.7158 0.1413 Uiso 1.00 calc . . . H(17) H 0.4012 0.1781 0.7998 0.1441 Uiso 1.00 calc . . . H(18) H 0.3092 0.2352 0.8545 0.1441 Uiso 1.00 calc . . . H(19) H 0.5844 0.2305 0.8152 0.1188 Uiso 1.00 calc . . . H(20) H 0.5072 0.2493 0.9128 0.1188 Uiso 1.00 calc . . . H(21) H 0.7030 0.3207 0.7372 0.0780 Uiso 1.00 calc . . . H(22) H 0.6953 0.3996 0.7738 0.0780 Uiso 1.00 calc . . . H(23) H 0.8530 0.2283 0.8449 0.0777 Uiso 1.00 calc . . . H(24) H 0.8432 0.4414 0.9299 0.0728 Uiso 1.00 calc . . . H(25) H 1.1185 0.3016 1.1243 0.0986 Uiso 1.00 calc . . . Rb(1*) Rb 0.6008(1) 0.61555(6) 0.38324(7) 0.0850(4) Uani 1.00 d . . . Rb(1*) Rb -0.1008(1) 0.11555(6) 0.11676(7) 0.0850(4) Uani 1.00 d . . . S(1*) S 0.3737(4) 0.4678(2) 0.3836(2) 0.109(1) Uani 1.00 d . . . N(2*) N 0.304(1) 0.3905(5) 0.2127(8) 0.130(4) Uani 1.00 d . . . C(18*) C 0.333(1) 0.4221(6) 0.2851(9) 0.087(4) Uani 1.00 d . . . S(1*) S 0.1263(4) -0.0322(2) 0.1164(2) 0.109(1) Uani 1.00 d . . . N(2*) N 0.196(1) -0.1095(5) 0.2873(8) 0.130(4) Uani 1.00 d . . . C(18*) C 0.167(1) -0.0779(6) 0.2149(9) 0.087(4) Uani 1.00 d . . . F(1*) F -0.0736(7) 0.8069(3) 0.0351(5) 0.105(2) Uani 1.00 d . . . F(2*) F -0.0632(7) 0.5676(3) -0.0557(5) 0.125(3) Uani 1.00 d . . . O(1*) O 0.6931(8) 0.5523(5) 0.1951(5) 0.105(3) Uani 1.00 d . . . O(2*) O 0.8773(9) 0.5377(4) 0.3733(6) 0.098(3) Uani 1.00 d . . . O(3*) O 0.8904(9) 0.6848(5) 0.4215(6) 0.096(3) Uani 1.00 d . . . O(4*) O 0.6835(10) 0.7515(5) 0.2839(7) 0.161(4) Uani 1.00 d . . . O(5*) O -0.1947(7) 0.7022(3) -0.0787(5) 0.084(2) Uani 1.00 d . . . N(1*) N 0.4549(8) 0.6614(5) 0.1771(6) 0.071(3) Uani 1.00 d . . . C(1*) C 0.500(1) 0.6149(10) 0.1009(8) 0.137(6) Uani 1.00 d . . . C(2*) C 0.590(2) 0.5573(7) 0.1211(9) 0.142(7) Uani 1.00 d . . . C(3*) C 0.792(2) 0.4990(7) 0.214(1) 0.136(6) Uani 1.00 d . . . C(4*) C 0.897(2) 0.4990(10) 0.288(1) 0.179(8) Uani 1.00 d . . . C(5*) C 1.004(2) 0.5755(9) 0.409(2) 0.178(9) Uani 1.00 d . . . C(6*) C 1.008(2) 0.635(1) 0.435(2) 0.215(10) Uani 1.00 d . . . C(7*) C 0.921(2) 0.741(1) 0.363(1) 0.148(7) Uani 1.00 d . . . C(8*) C 0.808(2) 0.7806(7) 0.327(1) 0.141(6) Uani 1.00 d . . . C(9*) C 0.615(2) 0.7680(6) 0.204(1) 0.125(6) Uani 1.00 d . . . C(10*) C 0.489(1) 0.7362(9) 0.1564(10) 0.141(6) Uani 1.00 d . . . C(11*) C 0.304(1) 0.6498(5) 0.2052(6) 0.063(3) Uani 1.00 d . . . C(12*) C 0.1756(10) 0.6632(6) 0.1269(6) 0.055(3) Uani 1.00 d . . . C(13*) C 0.112(1) 0.7302(6) 0.1153(7) 0.069(4) Uani 1.00 d . . . C(14*) C -0.008(1) 0.7402(6) 0.0456(8) 0.068(4) Uani 1.00 d . . . C(15*) C -0.072(1) 0.6883(6) -0.0148(7) 0.057(3) Uani 1.00 d . . . C(16*) C -0.005(1) 0.6222(6) -0.0003(7) 0.066(3) Uani 1.00 d . . . C(17*) C 0.114(1) 0.6091(5) 0.0691(7) 0.067(3) Uani 1.00 d . . . H(1*) H 0.4145 0.5913 0.0674 0.1488 Uiso 1.00 calc . . . H(2*) H 0.5551 0.6379 0.0493 0.1488 Uiso 1.00 calc . . . H(3*) H 0.5290 0.5159 0.1331 0.1078 Uiso 1.00 calc . . . H(4*) H 0.6496 0.5456 0.0649 0.1078 Uiso 1.00 calc . . . H(5*) H 0.7349 0.4542 0.2275 0.1330 Uiso 1.00 calc . . . H(6*) H 0.8427 0.4874 0.1532 0.1330 Uiso 1.00 calc . . . H(7*) H 0.9291 0.4502 0.3114 0.1665 Uiso 1.00 calc . . . H(8*) H 0.9955 0.5175 0.2619 0.1665 Uiso 1.00 calc . . . H(9*) H 1.0459 0.5420 0.4656 0.2327 Uiso 1.00 calc . . . H(10*) H 1.0804 0.5687 0.3595 0.2327 Uiso 1.00 calc . . . H(11*) H 1.0252 0.6288 0.5114 0.2471 Uiso 1.00 calc . . . H(12*) H 1.1009 0.6530 0.4156 0.2471 Uiso 1.00 calc . . . H(13*) H 1.0029 0.7665 0.3863 0.1189 Uiso 1.00 calc . . . H(14*) H 0.9539 0.7181 0.2955 0.1189 Uiso 1.00 calc . . . H(15*) H 0.7816 0.8084 0.3877 0.1413 Uiso 1.00 calc . . . H(16*) H 0.8479 0.8193 0.2842 0.1413 Uiso 1.00 calc . . . H(17*) H 0.5988 0.8219 0.2002 0.1441 Uiso 1.00 calc . . . H(18*) H 0.6908 0.7648 0.1455 0.1441 Uiso 1.00 calc . . . H(19*) H 0.4156 0.7695 0.1848 0.1188 Uiso 1.00 calc . . . H(20*) H 0.4928 0.7507 0.0872 0.1188 Uiso 1.00 calc . . . H(21*) H 0.2970 0.6793 0.2628 0.0780 Uiso 1.00 calc . . . H(22*) H 0.3047 0.6004 0.2262 0.0780 Uiso 1.00 calc . . . H(23*) H 0.1470 0.7717 0.1551 0.0777 Uiso 1.00 calc . . . H(24*) H 0.1568 0.5586 0.0701 0.0728 Uiso 1.00 calc . . . H(25*) H -0.1185 0.6984 -0.1243 0.0986 Uiso 1.00 calc . . . F(1*) F 0.5736(7) 0.3069(3) 0.4649(5) 0.105(2) Uani 1.00 d . . . F(2*) F 0.5632(7) 0.0676(3) 0.5557(5) 0.125(3) Uani 1.00 d . . . O(1*) O -0.1931(8) 0.0523(5) 0.3049(5) 0.105(3) Uani 1.00 d . . . O(2*) O -0.3773(9) 0.0377(4) 0.1267(6) 0.098(3) Uani 1.00 d . . . O(3*) O -0.3904(9) 0.1848(5) 0.0785(6) 0.096(3) Uani 1.00 d . . . O(4*) O -0.1835(10) 0.2515(5) 0.2161(7) 0.161(4) Uani 1.00 d . . . O(5*) O 0.6947(7) 0.2022(3) 0.5787(5) 0.084(2) Uani 1.00 d . . . N(1*) N 0.0451(8) 0.1614(5) 0.3229(6) 0.071(3) Uani 1.00 d . . . C(1*) C 0.000(1) 0.1149(10) 0.3991(8) 0.137(6) Uani 1.00 d . . . C(2*) C -0.090(2) 0.0573(7) 0.3789(9) 0.142(7) Uani 1.00 d . . . C(3*) C -0.292(2) -0.0010(7) 0.286(1) 0.136(6) Uani 1.00 d . . . C(4*) C -0.397(2) -0.0010(10) 0.212(1) 0.179(8) Uani 1.00 d . . . C(5*) C -0.504(2) 0.0755(9) 0.091(2) 0.178(9) Uani 1.00 d . . . C(6*) C -0.508(2) 0.135(1) 0.065(2) 0.215(10) Uani 1.00 d . . . C(7*) C -0.421(2) 0.241(1) 0.137(1) 0.148(7) Uani 1.00 d . . . C(8*) C -0.308(2) 0.2806(7) 0.173(1) 0.141(6) Uani 1.00 d . . . C(9*) C -0.115(2) 0.2680(6) 0.296(1) 0.125(6) Uani 1.00 d . . . C(10*) C 0.011(1) 0.2362(9) 0.3436(10) 0.141(6) Uani 1.00 d . . . C(11*) C 0.196(1) 0.1498(5) 0.2948(6) 0.063(3) Uani 1.00 d . . . C(12*) C 0.3244(10) 0.1632(6) 0.3731(6) 0.055(3) Uani 1.00 d . . . C(13*) C 0.388(1) 0.2302(6) 0.3847(7) 0.069(4) Uani 1.00 d . . . C(14*) C 0.508(1) 0.2402(6) 0.4544(8) 0.068(4) Uani 1.00 d . . . C(15*) C 0.572(1) 0.1883(6) 0.5148(7) 0.057(3) Uani 1.00 d . . . C(16*) C 0.505(1) 0.1222(6) 0.5003(7) 0.066(3) Uani 1.00 d . . . C(17*) C 0.386(1) 0.1091(5) 0.4309(7) 0.067(3) Uani 1.00 d . . . H(1*) H 0.0855 0.0913 0.4326 0.1488 Uiso 1.00 calc . . . H(2*) H -0.0551 0.1379 0.4507 0.1488 Uiso 1.00 calc . . . H(3*) H -0.0290 0.0159 0.3669 0.1078 Uiso 1.00 calc . . . H(4*) H -0.1496 0.0456 0.4351 0.1078 Uiso 1.00 calc . . . H(5*) H -0.2349 -0.0458 0.2725 0.1330 Uiso 1.00 calc . . . H(6*) H -0.3427 -0.0126 0.3468 0.1330 Uiso 1.00 calc . . . H(7*) H -0.4291 -0.0498 0.1886 0.1665 Uiso 1.00 calc . . . H(8*) H -0.4955 0.0175 0.2381 0.1665 Uiso 1.00 calc . . . H(9*) H -0.5459 0.0420 0.0344 0.2327 Uiso 1.00 calc . . . H(10*) H -0.5804 0.0687 0.1405 0.2327 Uiso 1.00 calc . . . H(11*) H -0.5252 0.1288 -0.0114 0.2471 Uiso 1.00 calc . . . H(12*) H -0.6009 0.1530 0.0844 0.2471 Uiso 1.00 calc . . . H(13*) H -0.5029 0.2665 0.1137 0.1189 Uiso 1.00 calc . . . H(14*) H -0.4539 0.2181 0.2045 0.1189 Uiso 1.00 calc . . . H(15*) H -0.2816 0.3084 0.1123 0.1413 Uiso 1.00 calc . . . H(16*) H -0.3479 0.3193 0.2158 0.1413 Uiso 1.00 calc . . . H(17*) H -0.0988 0.3219 0.2998 0.1441 Uiso 1.00 calc . . . H(18*) H -0.1908 0.2648 0.3545 0.1441 Uiso 1.00 calc . . . H(19*) H 0.0844 0.2695 0.3152 0.1188 Uiso 1.00 calc . . . H(20*) H 0.0072 0.2507 0.4128 0.1188 Uiso 1.00 calc . . . H(21*) H 0.2030 0.1793 0.2372 0.0780 Uiso 1.00 calc . . . H(22*) H 0.1953 0.1004 0.2738 0.0780 Uiso 1.00 calc . . . H(23*) H 0.3530 0.2717 0.3449 0.0777 Uiso 1.00 calc . . . H(24*) H 0.3432 0.0586 0.4299 0.0728 Uiso 1.00 calc . . . H(25*) H 0.6185 0.1984 0.6243 0.0986 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 Rb(1) 0.0681(6) 0.1274(10) 0.0592(5) -0.0060(8) 0.0028(4) 0.0081(7) S(1) 0.155(3) 0.096(2) 0.076(2) 0.002(2) 0.000(2) 0.012(2) N(2) 0.160(9) 0.110(8) 0.108(8) -0.009(8) -0.073(7) -0.015(7) C(18) 0.080(8) 0.082(9) 0.092(9) -0.006(7) -0.034(7) 0.032(7) F(1) 0.093(4) 0.066(4) 0.152(6) 0.005(4) -0.015(4) -0.007(4) F(2) 0.125(5) 0.078(4) 0.161(6) 0.024(4) -0.072(5) -0.043(4) O(1) 0.083(5) 0.161(9) 0.070(5) 0.033(6) -0.007(4) -0.013(5) O(2) 0.087(6) 0.116(7) 0.088(5) 0.011(5) -0.015(5) -0.006(5) O(3) 0.080(6) 0.103(7) 0.101(6) -0.004(5) -0.018(5) -0.017(5) O(4) 0.110(7) 0.188(10) 0.172(9) -0.074(7) -0.090(7) 0.091(8) O(5) 0.070(5) 0.100(5) 0.080(4) 0.015(4) -0.012(4) 0.020(4) N(1) 0.046(5) 0.098(7) 0.068(5) 0.001(5) -0.005(4) 0.007(5) C(1) 0.12(1) 0.22(2) 0.068(8) 0.08(1) 0.003(7) -0.02(1) C(2) 0.21(2) 0.11(1) 0.10(1) 0.03(1) -0.05(1) -0.056(9) C(3) 0.19(2) 0.082(10) 0.14(1) 0.05(1) -0.02(1) -0.031(9) C(4) 0.12(1) 0.29(2) 0.12(1) 0.11(1) -0.04(1) -0.05(1) C(5) 0.12(1) 0.11(1) 0.30(2) 0.02(1) -0.07(2) 0.00(2) C(6) 0.10(1) 0.21(2) 0.33(2) 0.07(2) -0.10(1) -0.15(2) C(7) 0.09(1) 0.22(2) 0.13(1) -0.07(1) -0.045(9) 0.01(1) C(8) 0.08(1) 0.09(1) 0.24(2) -0.022(9) -0.04(1) 0.03(1) C(9) 0.13(1) 0.082(10) 0.16(1) -0.022(9) -0.04(1) 0.000(9) C(10) 0.11(1) 0.16(1) 0.15(1) -0.05(1) -0.028(9) 0.10(1) C(11) 0.065(6) 0.069(7) 0.055(5) -0.003(6) -0.008(5) 0.001(5) C(12) 0.056(6) 0.054(7) 0.056(6) -0.001(6) 0.006(5) 0.008(6) C(13) 0.061(7) 0.075(9) 0.069(7) -0.015(6) -0.007(5) -0.018(6) C(14) 0.077(8) 0.040(7) 0.089(8) 0.011(7) 0.014(6) 0.005(7) C(15) 0.063(7) 0.043(7) 0.065(6) 0.014(6) 0.007(5) -0.002(6) C(16) 0.070(6) 0.055(7) 0.069(6) -0.015(7) -0.016(5) -0.030(6) C(17) 0.071(6) 0.046(7) 0.083(7) -0.007(6) -0.013(6) -0.010(6) Rb(1*) 0.1247(6) 0.0784(10) 0.1615(5) 0.0236(8) -0.0719(4) -0.0432(7) Rb(1*) 0.1247(6) 0.0784(10) 0.1615(5) -0.0236(8) -0.0719(4) 0.0432(7) S(1*) 0.125(3) 0.078(2) 0.161(2) 0.024(2) -0.072(2) -0.043(2) N(2*) 0.125(9) 0.078(8) 0.161(8) 0.024(8) -0.072(7) -0.043(7) C(18*) 0.125(8) 0.078(9) 0.161(9) 0.024(7) -0.072(7) -0.043(7) S(1*) 0.125(3) 0.078(2) 0.161(2) -0.024(2) -0.072(2) 0.043(2) N(2*) 0.125(9) 0.078(8) 0.161(8) -0.024(8) -0.072(7) 0.043(7) C(18*) 0.125(8) 0.078(9) 0.161(9) -0.024(7) -0.072(7) 0.043(7) F(1*) 0.125(4) 0.078(4) 0.161(6) 0.024(4) -0.072(4) -0.043(4) F(2*) 0.125(5) 0.078(4) 0.161(6) 0.024(4) -0.072(5) -0.043(4) O(1*) 0.125(5) 0.078(9) 0.161(5) 0.024(6) -0.072(4) -0.043(5) O(2*) 0.125(6) 0.078(7) 0.161(5) 0.024(5) -0.072(5) -0.043(5) O(3*) 0.125(6) 0.078(7) 0.161(6) 0.024(5) -0.072(5) -0.043(5) O(4*) 0.125(7) 0.078(10) 0.161(9) 0.024(7) -0.072(7) -0.043(8) O(5*) 0.125(5) 0.078(5) 0.161(4) 0.024(4) -0.072(4) -0.043(4) N(1*) 0.125(5) 0.078(7) 0.161(5) 0.024(5) -0.072(4) -0.043(5) C(1*) 0.12(1) 0.08(2) 0.161(8) 0.02(1) -0.072(7) -0.04(1) C(2*) 0.12(2) 0.08(1) 0.16(1) 0.02(1) -0.07(1) -0.043(9) C(3*) 0.12(2) 0.078(10) 0.16(1) 0.02(1) -0.07(1) -0.043(9) C(4*) 0.12(1) 0.08(2) 0.16(1) 0.02(1) -0.07(1) -0.04(1) C(5*) 0.12(1) 0.08(1) 0.16(2) 0.02(1) -0.07(2) -0.04(2) C(6*) 0.12(1) 0.08(2) 0.16(2) 0.02(2) -0.07(1) -0.04(2) C(7*) 0.12(1) 0.08(2) 0.16(1) 0.02(1) -0.072(9) -0.04(1) C(8*) 0.12(1) 0.08(1) 0.16(2) 0.024(9) -0.07(1) -0.04(1) C(9*) 0.12(1) 0.078(10) 0.16(1) 0.024(9) -0.07(1) -0.043(9) C(10*) 0.12(1) 0.08(1) 0.16(1) 0.02(1) -0.072(9) -0.04(1) C(11*) 0.125(6) 0.078(7) 0.161(5) 0.024(6) -0.072(5) -0.043(5) C(12*) 0.125(6) 0.078(7) 0.161(6) 0.024(6) -0.072(5) -0.043(6) C(13*) 0.125(7) 0.078(9) 0.161(7) 0.024(6) -0.072(5) -0.043(6) C(14*) 0.125(8) 0.078(7) 0.161(8) 0.024(7) -0.072(6) -0.043(7) C(15*) 0.125(7) 0.078(7) 0.161(6) 0.024(6) -0.072(5) -0.043(6) C(16*) 0.125(6) 0.078(7) 0.161(6) 0.024(7) -0.072(5) -0.043(6) C(17*) 0.125(6) 0.078(7) 0.161(7) 0.024(6) -0.072(6) -0.043(6) F(1*) 0.125(4) 0.078(4) 0.161(6) -0.024(4) -0.072(4) 0.043(4) F(2*) 0.125(5) 0.078(4) 0.161(6) -0.024(4) -0.072(5) 0.043(4) O(1*) 0.125(5) 0.078(9) 0.161(5) -0.024(6) -0.072(4) 0.043(5) O(2*) 0.125(6) 0.078(7) 0.161(5) -0.024(5) -0.072(5) 0.043(5) O(3*) 0.125(6) 0.078(7) 0.161(6) -0.024(5) -0.072(5) 0.043(5) O(4*) 0.125(7) 0.078(10) 0.161(9) -0.024(7) -0.072(7) 0.043(8) O(5*) 0.125(5) 0.078(5) 0.161(4) -0.024(4) -0.072(4) 0.043(4) N(1*) 0.125(5) 0.078(7) 0.161(5) -0.024(5) -0.072(4) 0.043(5) C(1*) 0.12(1) 0.08(2) 0.161(8) -0.02(1) -0.072(7) 0.04(1) C(2*) 0.12(2) 0.08(1) 0.16(1) -0.02(1) -0.07(1) 0.043(9) C(3*) 0.12(2) 0.078(10) 0.16(1) -0.02(1) -0.07(1) 0.043(9) C(4*) 0.12(1) 0.08(2) 0.16(1) -0.02(1) -0.07(1) 0.04(1) C(5*) 0.12(1) 0.08(1) 0.16(2) -0.02(1) -0.07(2) 0.04(2) C(6*) 0.12(1) 0.08(2) 0.16(2) -0.02(2) -0.07(1) 0.04(2) C(7*) 0.12(1) 0.08(2) 0.16(1) -0.02(1) -0.072(9) 0.04(1) C(8*) 0.12(1) 0.08(1) 0.16(2) -0.024(9) -0.07(1) 0.04(1) C(9*) 0.12(1) 0.078(10) 0.16(1) -0.024(9) -0.07(1) 0.043(9) C(10*) 0.12(1) 0.08(1) 0.16(1) -0.02(1) -0.072(9) 0.04(1) C(11*) 0.125(6) 0.078(7) 0.161(5) -0.024(6) -0.072(5) 0.043(5) C(12*) 0.125(6) 0.078(7) 0.161(6) -0.024(6) -0.072(5) 0.043(6) C(13*) 0.125(7) 0.078(9) 0.161(7) -0.024(6) -0.072(5) 0.043(6) C(14*) 0.125(8) 0.078(7) 0.161(8) -0.024(7) -0.072(6) 0.043(7) C(15*) 0.125(7) 0.078(7) 0.161(6) -0.024(6) -0.072(5) 0.043(6) C(16*) 0.125(6) 0.078(7) 0.161(6) -0.024(7) -0.072(5) 0.043(6) C(17*) 0.125(6) 0.078(7) 0.161(7) -0.024(6) -0.072(6) 0.043(6) #------------------------------------------------------------------------------ _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 Rb(1) S(1) 3.411(4) . . yes Rb(1) S(1) 3.475(3) . 3_666 yes Rb(1) F(1) 3.001(6) . 4_454 yes Rb(1) O(1) 2.940(7) . . yes Rb(1) O(2) 2.861(7) . . yes Rb(1) O(3) 2.892(7) . . yes Rb(1) O(4) 2.974(9) . . yes Rb(1) N(1) 3.087(7) . . yes S(1) C(18) 1.59(1) . . yes F(1) C(14) 1.376(9) . . yes F(2) C(16) 1.343(9) . . yes O(1) C(2) 1.31(1) . . yes O(1) C(3) 1.34(1) . . yes O(2) C(4) 1.37(1) . . yes O(2) C(5) 1.38(2) . . yes O(3) C(6) 1.40(2) . . yes O(3) C(7) 1.34(2) . . yes O(4) C(8) 1.32(1) . . yes O(4) C(9) 1.23(1) . . yes O(5) C(15) 1.365(10) . . yes N(1) C(1) 1.41(1) . . yes N(1) C(10) 1.46(1) . . yes N(1) C(11) 1.43(1) . . yes N(2) C(18) 1.15(1) . . yes C(1) C(2) 1.35(2) . . yes C(3) C(4) 1.31(2) . . yes C(5) C(6) 1.16(2) . . yes C(7) C(8) 1.32(2) . . yes C(9) C(10) 1.39(1) . . yes C(11) C(12) 1.52(1) . . yes C(12) C(13) 1.37(1) . . yes C(12) C(17) 1.36(1) . . yes C(13) C(14) 1.38(1) . . yes C(14) C(15) 1.36(1) . . yes C(15) C(16) 1.38(1) . . yes C(16) C(17) 1.38(1) . . 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 S(1) Rb(1) S(1) 69.06(9) . 1_555 3_666 yes S(1) Rb(1) F(1) 93.3(1) . 1_555 4_454 yes S(1) Rb(1) O(1) 82.8(2) . 1_555 1_555 yes S(1) Rb(1) O(2) 95.7(2) . 1_555 1_555 yes S(1) Rb(1) O(3) 151.4(2) . 1_555 1_555 yes S(1) Rb(1) O(4) 148.3(2) . 1_555 1_555 yes S(1) Rb(1) N(1) 90.6(2) . 1_555 1_555 yes S(1) Rb(1) F(1) 67.4(1) . 3_666 4_454 yes S(1) Rb(1) O(1) 125.6(2) . 3_666 1_555 yes S(1) Rb(1) O(2) 79.0(2) . 3_666 1_555 yes S(1) Rb(1) O(3) 92.0(2) . 3_666 1_555 yes S(1) Rb(1) O(4) 141.0(2) . 3_666 1_555 yes S(1) Rb(1) N(1) 157.3(2) . 3_666 1_555 yes F(1) Rb(1) O(1) 162.8(2) . 4_454 1_555 yes F(1) Rb(1) O(2) 139.2(2) . 4_454 1_555 yes F(1) Rb(1) O(3) 99.0(2) . 4_454 1_555 yes F(1) Rb(1) O(4) 92.6(3) . 4_454 1_555 yes F(1) Rb(1) N(1) 105.4(2) . 4_454 1_555 yes O(1) Rb(1) O(2) 58.0(2) . 1_555 1_555 yes O(1) Rb(1) O(3) 92.1(2) . 1_555 1_555 yes O(1) Rb(1) O(4) 82.5(3) . 1_555 1_555 yes O(1) Rb(1) N(1) 58.2(2) . 1_555 1_555 yes O(2) Rb(1) O(3) 58.6(2) . 1_555 1_555 yes O(2) Rb(1) O(4) 100.0(3) . 1_555 1_555 yes O(2) Rb(1) N(1) 114.2(2) . 1_555 1_555 yes O(3) Rb(1) O(4) 57.1(2) . 1_555 1_555 yes O(3) Rb(1) N(1) 110.5(2) . 1_555 1_555 yes O(4) Rb(1) N(1) 57.8(2) . 1_555 1_555 yes Rb(1) S(1) Rb(1) 110.94(9) . 1_555 3_666 yes Rb(1) S(1) C(18) 122.3(4) . 1_555 1_555 yes Rb(1) S(1) C(18) 120.1(4) . 3_666 1_555 yes Rb(1) F(1) C(14) 105.6(5) . 4_555 1_555 yes Rb(1) O(1) C(2) 113.4(7) . 1_555 1_555 yes Rb(1) O(1) C(3) 110.6(7) . 1_555 1_555 yes C(2) O(1) C(3) 127(1) . 1_555 1_555 yes Rb(1) O(2) C(4) 117.6(7) . 1_555 1_555 yes Rb(1) O(2) C(5) 114.0(9) . 1_555 1_555 yes C(4) O(2) C(5) 113(1) . 1_555 1_555 yes Rb(1) O(3) C(6) 111.7(9) . 1_555 1_555 yes Rb(1) O(3) C(7) 117.0(7) . 1_555 1_555 yes C(6) O(3) C(7) 114(1) . 1_555 1_555 yes Rb(1) O(4) C(8) 112.2(8) . 1_555 1_555 yes Rb(1) O(4) C(9) 118.6(8) . 1_555 1_555 yes C(8) O(4) C(9) 128(1) . 1_555 1_555 yes Rb(1) N(1) C(1) 110.5(7) . 1_555 1_555 yes Rb(1) N(1) C(10) 110.8(6) . 1_555 1_555 yes Rb(1) N(1) C(11) 94.0(5) . 1_555 1_555 yes C(1) N(1) C(10) 112(1) . 1_555 1_555 yes C(1) N(1) C(11) 114.2(9) . 1_555 1_555 yes C(10) N(1) C(11) 113.8(9) . 1_555 1_555 yes N(1) C(1) C(2) 122(1) . 1_555 1_555 yes O(1) C(2) C(1) 125(1) . 1_555 1_555 yes O(1) C(3) C(4) 124(1) . 1_555 1_555 yes O(2) C(4) C(3) 119(1) . 1_555 1_555 yes O(2) C(5) C(6) 126(2) . 1_555 1_555 yes O(3) C(6) C(5) 126(1) . 1_555 1_555 yes O(3) C(7) C(8) 118(1) . 1_555 1_555 yes O(4) C(8) C(7) 121(1) . 1_555 1_555 yes O(4) C(9) C(10) 128(1) . 1_555 1_555 yes N(1) C(10) C(9) 119(1) . 1_555 1_555 yes N(1) C(11) C(12) 117.9(7) . 1_555 1_555 yes C(11) C(12) C(13) 120.8(9) . 1_555 1_555 yes C(11) C(12) C(17) 121.5(9) . 1_555 1_555 yes C(13) C(12) C(17) 117.6(8) . 1_555 1_555 yes C(12) C(13) C(14) 119.4(9) . 1_555 1_555 yes F(1) C(14) C(13) 119(1) . 1_555 1_555 yes F(1) C(14) C(15) 115.0(9) . 1_555 1_555 yes C(13) C(14) C(15) 125.4(9) . 1_555 1_555 yes O(5) C(15) C(14) 121.6(10) . 1_555 1_555 yes O(5) C(15) C(16) 125.3(10) . 1_555 1_555 yes C(14) C(15) C(16) 113.0(9) . 1_555 1_555 yes F(2) C(16) C(15) 116.8(9) . 1_555 1_555 yes F(2) C(16) C(17) 119(1) . 1_555 1_555 yes C(15) C(16) C(17) 123.9(9) . 1_555 1_555 yes C(12) C(17) C(16) 120.6(9) . 1_555 1_555 yes S(1) C(18) N(2) 178(1) . 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 Rb(1) S(1) Rb(1) S(1) 0.0 1_555 1_555 3_666 3_666 yes Rb(1) S(1) Rb(1) O(1) -64.0(2) 1_555 1_555 3_666 3_666 yes Rb(1) S(1) Rb(1) O(2) -100.6(2) 1_555 1_555 3_666 3_666 yes Rb(1) S(1) Rb(1) O(3) -158.0(2) 1_555 1_555 3_666 3_666 yes Rb(1) S(1) Rb(1) O(4) 167.1(3) 1_555 1_555 3_666 3_666 yes Rb(1) S(1) Rb(1) N(1) 27.6(5) 1_555 1_555 3_666 3_666 yes Rb(1) S(1) C(18) N(2) 22(42) 1_555 1_555 1_555 1_555 yes Rb(1) S(1) Rb(1) S(1) 0.0 1_555 3_666 3_666 1_555 yes Rb(1) S(1) Rb(1) O(1) 132.5(2) 1_555 3_666 3_666 3_666 yes Rb(1) S(1) Rb(1) O(2) 75.9(2) 1_555 3_666 3_666 3_666 yes Rb(1) S(1) Rb(1) O(3) 51.4(4) 1_555 3_666 3_666 3_666 yes Rb(1) S(1) Rb(1) O(4) -164.5(4) 1_555 3_666 3_666 3_666 yes Rb(1) S(1) Rb(1) N(1) -169.7(2) 1_555 3_666 3_666 3_666 yes Rb(1) S(1) C(18) N(2) -171(41) 1_555 3_666 3_666 3_666 yes Rb(1) F(1) C(14) C(13) 88.6(8) 1_555 4_454 4_454 4_454 yes Rb(1) F(1) C(14) C(15) -92.7(7) 1_555 4_454 4_454 4_454 yes Rb(1) O(1) C(2) C(1) -39(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(1) C(3) C(4) 37(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(2) C(4) C(3) 0(2) 1_555 1_555 1_555 1_555 yes Rb(1) O(2) C(5) C(6) 5(3) 1_555 1_555 1_555 1_555 yes Rb(1) O(3) C(6) C(5) -19(3) 1_555 1_555 1_555 1_555 yes Rb(1) O(3) C(7) C(8) -30(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(4) C(8) C(7) -36(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(4) C(9) C(10) -8(2) 1_555 1_555 1_555 1_555 yes Rb(1) N(1) C(1) C(2) -2(1) 1_555 1_555 1_555 1_555 yes Rb(1) N(1) C(10) C(9) -23(1) 1_555 1_555 1_555 1_555 yes Rb(1) N(1) C(11) C(12) 178.8(7) 1_555 1_555 1_555 1_555 yes S(1) Rb(1) S(1) Rb(1) 0.0 1_555 1_555 3_666 3_666 yes S(1) Rb(1) S(1) C(18) 151.9(5) 1_555 1_555 3_666 3_666 yes S(1) Rb(1) F(1) C(14) 176.6(6) 1_555 1_555 4_454 4_454 yes S(1) Rb(1) O(1) C(2) -72.3(9) 1_555 1_555 1_555 1_555 yes S(1) Rb(1) O(1) C(3) 79.1(9) 1_555 1_555 1_555 1_555 yes S(1) Rb(1) O(2) C(4) -65(1) 1_555 1_555 1_555 1_555 yes S(1) Rb(1) O(2) C(5) 156(1) 1_555 1_555 1_555 1_555 yes S(1) Rb(1) O(3) C(6) -15(1) 1_555 1_555 1_555 1_555 yes S(1) Rb(1) O(3) C(7) -150.3(9) 1_555 1_555 1_555 1_555 yes S(1) Rb(1) O(4) C(8) 173.0(8) 1_555 1_555 1_555 1_555 yes S(1) Rb(1) O(4) C(9) 2(1) 1_555 1_555 1_555 1_555 yes S(1) Rb(1) N(1) C(1) 71.2(8) 1_555 1_555 1_555 1_555 yes S(1) Rb(1) N(1) C(10) -163.8(7) 1_555 1_555 1_555 1_555 yes S(1) Rb(1) N(1) C(11) -46.5(5) 1_555 1_555 1_555 1_555 yes S(1) Rb(1) S(1) Rb(1) 0.0 1_555 3_666 3_666 1_555 yes S(1) Rb(1) S(1) C(18) -151.2(5) 1_555 3_666 3_666 3_666 yes S(1) Rb(1) O(1) C(2) 130.1(8) 1_555 3_666 3_666 3_666 yes S(1) Rb(1) O(1) C(3) -21.3(9) 1_555 3_666 3_666 3_666 yes S(1) Rb(1) O(2) C(4) 133(1) 1_555 3_666 3_666 3_666 yes S(1) Rb(1) O(2) C(5) -89(1) 1_555 3_666 3_666 3_666 yes S(1) Rb(1) O(3) C(6) 62(1) 1_555 3_666 3_666 3_666 yes S(1) Rb(1) O(3) C(7) -162(1) 1_555 3_666 3_666 3_666 yes S(1) Rb(1) O(4) C(8) 30(1) 1_555 3_666 3_666 3_666 yes S(1) Rb(1) O(4) C(9) -159.5(10) 1_555 3_666 3_666 3_666 yes S(1) Rb(1) N(1) C(1) -96.9(9) 1_555 3_666 3_666 3_666 yes S(1) Rb(1) N(1) C(10) 138.1(7) 1_555 3_666 3_666 3_666 yes S(1) Rb(1) N(1) C(11) 20.8(9) 1_555 3_666 3_666 3_666 yes F(1) Rb(1) S(1) C(18) 144.5(5) 1_555 4_555 4_555 4_555 yes F(1) Rb(1) O(1) C(2) -5(1) 1_555 4_555 4_555 4_555 yes F(1) Rb(1) O(1) C(3) -156.8(8) 1_555 4_555 4_555 4_555 yes F(1) Rb(1) O(2) C(4) 167.7(10) 1_555 4_555 4_555 4_555 yes F(1) Rb(1) O(2) C(5) -55(1) 1_555 4_555 4_555 4_555 yes F(1) Rb(1) O(4) C(8) 86(1) 1_555 4_555 4_555 4_555 yes F(1) Rb(1) O(4) C(9) -103(1) 1_555 4_555 4_555 4_555 yes F(1) Rb(1) N(1) C(1) -164.7(8) 1_555 4_555 4_555 4_555 yes F(1) Rb(1) N(1) C(10) 70.2(8) 1_555 4_555 4_555 4_555 yes F(1) Rb(1) N(1) C(11) -47.1(6) 1_555 4_555 4_555 4_555 yes F(1) C(14) C(13) C(12) -178.7(8) 1_555 1_555 1_555 1_555 yes F(1) C(14) C(15) O(5) 1(1) 1_555 1_555 1_555 1_555 yes F(1) C(14) C(15) C(16) 178.6(8) 1_555 1_555 1_555 1_555 yes F(2) C(16) C(15) O(5) -1(1) 1_555 1_555 1_555 1_555 yes F(2) C(16) C(15) C(14) -178.7(8) 1_555 1_555 1_555 1_555 yes F(2) C(16) C(17) C(12) 179.6(8) 1_555 1_555 1_555 1_555 yes O(1) Rb(1) S(1) C(18) 18.7(5) 1_555 1_555 1_555 1_555 yes O(1) Rb(1) S(1) C(18) -144.0(5) 1_555 1_555 3_666 3_666 yes O(1) Rb(1) F(1) C(14) 100.4(9) 1_555 1_555 4_454 4_454 yes O(1) Rb(1) O(2) C(4) 11(1) 1_555 1_555 1_555 1_555 yes O(1) Rb(1) O(2) C(5) -125(1) 1_555 1_555 1_555 1_555 yes O(1) Rb(1) O(3) C(6) 63(1) 1_555 1_555 1_555 1_555 yes O(1) Rb(1) O(3) C(7) -71(1) 1_555 1_555 1_555 1_555 yes O(1) Rb(1) O(4) C(8) 109(1) 1_555 1_555 1_555 1_555 yes O(1) Rb(1) O(4) C(9) -60(1) 1_555 1_555 1_555 1_555 yes O(1) Rb(1) N(1) C(1) -10.0(8) 1_555 1_555 1_555 1_555 yes O(1) Rb(1) N(1) C(10) 115.0(8) 1_555 1_555 1_555 1_555 yes O(1) Rb(1) N(1) C(11) -127.7(6) 1_555 1_555 1_555 1_555 yes O(1) C(2) C(1) N(1) 30(2) 1_555 1_555 1_555 1_555 yes O(1) C(3) C(4) O(2) -27(2) 1_555 1_555 1_555 1_555 yes O(2) Rb(1) S(1) C(18) 75.3(5) 1_555 1_555 1_555 1_555 yes O(2) Rb(1) S(1) C(18) -107.5(5) 1_555 1_555 3_666 3_666 yes O(2) Rb(1) F(1) C(14) -80.7(7) 1_555 1_555 4_454 4_454 yes O(2) Rb(1) O(1) C(2) -173.7(10) 1_555 1_555 1_555 1_555 yes O(2) Rb(1) O(1) C(3) -22.3(8) 1_555 1_555 1_555 1_555 yes O(2) Rb(1) O(3) C(6) 13(1) 1_555 1_555 1_555 1_555 yes O(2) Rb(1) O(3) C(7) -121(1) 1_555 1_555 1_555 1_555 yes O(2) Rb(1) O(4) C(8) 54(1) 1_555 1_555 1_555 1_555 yes O(2) Rb(1) O(4) C(9) -115(1) 1_555 1_555 1_555 1_555 yes O(2) Rb(1) N(1) C(1) -25.4(8) 1_555 1_555 1_555 1_555 yes O(2) Rb(1) N(1) C(10) 99.6(8) 1_555 1_555 1_555 1_555 yes O(2) Rb(1) N(1) C(11) -143.1(5) 1_555 1_555 1_555 1_555 yes O(2) C(5) C(6) O(3) 10(5) 1_555 1_555 1_555 1_555 yes O(3) Rb(1) S(1) C(18) 99.8(6) 1_555 1_555 1_555 1_555 yes O(3) Rb(1) S(1) C(18) -50.0(5) 1_555 1_555 3_666 3_666 yes O(3) Rb(1) F(1) C(14) -29.3(6) 1_555 1_555 4_454 4_454 yes O(3) Rb(1) O(1) C(2) 135.9(9) 1_555 1_555 1_555 1_555 yes O(3) Rb(1) O(1) C(3) -72.7(9) 1_555 1_555 1_555 1_555 yes O(3) Rb(1) O(2) C(4) 127(1) 1_555 1_555 1_555 1_555 yes O(3) Rb(1) O(2) C(5) -9(1) 1_555 1_555 1_555 1_555 yes O(3) Rb(1) O(4) C(8) 12.6(9) 1_555 1_555 1_555 1_555 yes O(3) Rb(1) O(4) C(9) -157(1) 1_555 1_555 1_555 1_555 yes O(3) Rb(1) N(1) C(1) -89.2(8) 1_555 1_555 1_555 1_555 yes O(3) Rb(1) N(1) C(10) 35.8(8) 1_555 1_555 1_555 1_555 yes O(3) Rb(1) N(1) C(11) 153.1(5) 1_555 1_555 1_555 1_555 yes O(3) C(7) C(8) O(4) 47(2) 1_555 1_555 1_555 1_555 yes O(4) Rb(1) S(1) C(18) -44.3(7) 1_555 1_555 1_555 1_555 yes O(4) Rb(1) S(1) C(18) -15.2(6) 1_555 1_555 3_666 3_666 yes O(4) Rb(1) F(1) C(14) 27.8(6) 1_555 1_555 4_454 4_454 yes O(4) Rb(1) O(1) C(2) 79.5(9) 1_555 1_555 1_555 1_555 yes O(4) Rb(1) O(1) C(3) -129.1(9) 1_555 1_555 1_555 1_555 yes O(4) Rb(1) O(2) C(4) 86(1) 1_555 1_555 1_555 1_555 yes O(4) Rb(1) O(2) C(5) -50(1) 1_555 1_555 1_555 1_555 yes O(4) Rb(1) O(3) C(6) 142(1) 1_555 1_555 1_555 1_555 yes O(4) Rb(1) O(3) C(7) 8.2(10) 1_555 1_555 1_555 1_555 yes O(4) Rb(1) N(1) C(1) -112.0(9) 1_555 1_555 1_555 1_555 yes O(4) Rb(1) N(1) C(10) 13.0(7) 1_555 1_555 1_555 1_555 yes O(4) Rb(1) N(1) C(11) 130.3(6) 1_555 1_555 1_555 1_555 yes O(4) C(9) C(10) N(1) 24(2) 1_555 1_555 1_555 1_555 yes O(5) C(15) C(14) C(13) -177.0(8) 1_555 1_555 1_555 1_555 yes O(5) C(15) C(16) C(17) 176.2(8) 1_555 1_555 1_555 1_555 yes N(1) Rb(1) S(1) C(18) -39.1(5) 1_555 1_555 1_555 1_555 yes N(1) Rb(1) S(1) C(18) 124.3(7) 1_555 1_555 3_666 3_666 yes N(1) Rb(1) F(1) C(14) 85.1(6) 1_555 1_555 4_454 4_454 yes N(1) Rb(1) O(1) C(2) 22.9(8) 1_555 1_555 1_555 1_555 yes N(1) Rb(1) O(1) C(3) 174.3(10) 1_555 1_555 1_555 1_555 yes N(1) Rb(1) O(2) C(4) 27(1) 1_555 1_555 1_555 1_555 yes N(1) Rb(1) O(2) C(5) -109(1) 1_555 1_555 1_555 1_555 yes N(1) Rb(1) O(3) C(6) 119(1) 1_555 1_555 1_555 1_555 yes N(1) Rb(1) O(3) C(7) -14(1) 1_555 1_555 1_555 1_555 yes N(1) Rb(1) O(4) C(8) 166(1) 1_555 1_555 1_555 1_555 yes N(1) Rb(1) O(4) C(9) -3(1) 1_555 1_555 1_555 1_555 yes N(1) C(11) C(12) C(13) 88(1) 1_555 1_555 1_555 1_555 yes N(1) C(11) C(12) C(17) -94(1) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(10) C(9) 100(1) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(11) C(12) 64(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) O(1) C(3) 174(1) 1_555 1_555 1_555 1_555 yes C(2) O(1) C(3) C(4) -176(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(10) -126(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(11) 101(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) O(2) C(5) 136(1) 1_555 1_555 1_555 1_555 yes C(4) O(2) C(5) C(6) -133(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) O(3) C(7) 116(3) 1_555 1_555 1_555 1_555 yes C(6) O(3) C(7) C(8) -163(1) 1_555 1_555 1_555 1_555 yes C(7) C(8) O(4) C(9) 132(1) 1_555 1_555 1_555 1_555 yes C(8) O(4) C(9) C(10) -177(1) 1_555 1_555 1_555 1_555 yes C(9) C(10) N(1) C(11) -128(1) 1_555 1_555 1_555 1_555 yes C(10) N(1) C(11) C(12) -66(1) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 178.0(8) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(17) C(16) -178.6(8) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 0(1) 1_555 1_555 1_555 1_555 yes C(12) C(17) C(16) C(15) 1(1) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(17) C(16) -1(1) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 0(1) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(12) C(17) 1(1) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 0(1) 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 Rb(1) S(1) 3.411(4) . . ? Rb(1) S(1) 3.475(3) . 3_666 ? Rb(1) F(1) 3.001(6) . 4_454 ? Rb(1) O(1) 2.940(7) . . ? Rb(1) O(2) 2.861(7) . . ? Rb(1) O(3) 2.892(7) . . ? Rb(1) O(4) 2.974(9) . . ? Rb(1) N(1) 3.087(7) . . ? Rb(1) O(2) 2.861(7) . . ? Rb(1) O(3) 2.892(7) . . ? Rb(1) O(1) 2.940(7) . . ? Rb(1) O(4) 2.974(9) . . ? Rb(1) F(1) 3.001(6) . 4_454 ? Rb(1) N(1) 3.087(7) . . ? Rb(1) S(1) 3.411(4) . . ? Rb(1) S(1) 3.475(3) . 3_666 ? Rb(1) C(11) 3.491(9) . . ? F(2) N(2) 3.00(1) . 3_767 ? F(2) F(2) 3.10(1) . 3_767 ? F(2) C(17) 3.33(1) . 3_767 ? F(2) C(3) 3.53(2) . 3_667 ? O(3) C(10) 3.52(1) . 4_454 ? O(5) N(2) 2.63(1) . 3_767 ? N(2) C(15) 3.56(1) . 3_767 ? #------------------------------------------------------------------------------