Supplementary Material (ESI) for Dalton Transactions This journal is (c) the Royal Society of Chemistry 2001 data_General _journal_coden_Cambridge 186 _audit_update_record ? #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name 'Yoshitaro Miyashita ' _publ_contact_author_address ; Yoshitaro Miyashita Department of Chemistry University of Tsukuba Tsukuba 305-8571 JAPAN ; _publ_contact_author_email 'MIYA@CHEM.TSUKUBA.AC.JP' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'Dalton Transactions ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name 'Fujisawa, Kiyoshi' 'Hamajima, Masato' 'Miyashita, Yoshitaro' 'Okamoto, Ken-ichi' 'Yamada, Yasunori' _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ data_sak70425-IrVIr _database_code_CSD 160876 _audit_creation_date 'Thu Jun 15 18:35:25 2000' _audit_creation_method 'by teXsan' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C12 H36 Cl3 Ir2 N6 O12 S6 V ' _chemical_formula_moiety '?' _chemical_formula_weight 1190.55 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3 ' _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3-x+y,1/3-x,1/3+z 2/3-x,1/3-y,1/3-z 2/3+y,1/3-x+y,1/3-z 2/3+x-y,1/3+x,1/3-z 1/3+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3-x+y,2/3-x,2/3+z 1/3-x,2/3-y,2/3-z 1/3+y,2/3-x+y,2/3-z 1/3+x-y,2/3+x,2/3-z _cell_length_a 14.578(9) _cell_length_b 14.578(9) _cell_length_c 26.47(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 4871(4) _cell_formula_units_Z 6 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.0 _cell_measurement_theta_max 14.9 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'cubic' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.435 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 9.173 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.328 _exptl_absorpt_correction_T_max 0.480 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 8088 _diffrn_reflns_av_R_equivalents 0.073 _diffrn_reflns_theta_max 27.51 _diffrn_measured_fraction_theta_max 1.5470 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 1.5470 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 33 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 6.13 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.5 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^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3853 _reflns_number_gt 1373 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0417 _refine_ls_wR_factor_ref 0.0474 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 1438 _refine_ls_number_parameters 129 _refine_ls_goodness_of_fit_ref 1.360 _refine_ls_weighting_scheme unit _refine_ls_shift/su_max 0.1064 _refine_diff_density_max 2.45 _refine_diff_density_min -2.23 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.00011(2) _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 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'V' 'V' 0.300 0.529 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; '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) ; 'S' 'S' 0.125 0.123 ;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) ; 'Cl' 'Cl' 0.148 0.159 ;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 Ir(1) Ir 0.6667 0.3333 0.72819(3) 0.02662(9) Uani 1.00 d SP . . Ir(2) Ir 0.0000 0.0000 0.89544(3) 0.0314(1) Uani 1.00 d SP . . V(1) V 0.6666 0.3333 0.8333 0.0255(6) Uani 1.00 d SP . . V(2) V 0.0000 0.0000 1.0000 0.0323(7) Uani 1.00 d SP . . Cl(1) Cl 0.2438(2) 0.0804(3) 0.7538(1) 0.0467(8) Uani 1.00 d . . . S(1) S 0.6790(2) 0.2075(2) 0.7772(1) 0.0337(6) Uani 1.00 d . . . S(2) S 0.0023(3) 0.1345(3) 0.9442(1) 0.0489(8) Uani 1.00 d . . . O(1) O 0.2827(8) 0.0738(8) 0.8027(4) 0.066(3) Uani 1.00 d . . . O(2) O 0.2469(9) 0.1790(8) 0.7495(5) 0.075(3) Uani 1.00 d . . . O(3) O 0.3057(9) 0.0707(10) 0.7159(4) 0.083(4) Uani 1.00 d . . . O(4) O 0.1353(8) -0.004(1) 0.7495(4) 0.079(3) Uani 1.00 d . . . N(1) N 0.5521(7) 0.2007(7) 0.6864(4) 0.037(2) Uani 1.00 d . . . N(2) N 0.1159(10) 0.1246(10) 0.8527(5) 0.060(3) Uani 1.00 d . . . C(1) C 0.551(1) 0.0960(10) 0.7590(5) 0.045(3) Uani 1.00 d . . . C(2) C 0.543(1) 0.0979(9) 0.7026(5) 0.046(3) Uani 1.00 d . . . C(3) C 0.141(2) 0.237(1) 0.9264(6) 0.078(5) Uani 1.00 d . . . C(4) C 0.151(1) 0.230(1) 0.8702(6) 0.078(5) Uani 1.00 d . . . H(1) H 0.4851 0.1960 0.6907 0.0438 Uiso 1.00 calc . . . H(2) H 0.5714 0.2118 0.6518 0.0438 Uiso 1.00 calc . . . H(3) H 0.1760 0.1156 0.8513 0.0718 Uiso 1.00 calc . . . H(4) H 0.0882 0.1190 0.8196 0.0718 Uiso 1.00 calc . . . H(5) H 0.5459 0.0314 0.7695 0.0536 Uiso 1.00 calc . . . H(6) H 0.4954 0.1027 0.7742 0.0536 Uiso 1.00 calc . . . H(7) H 0.4761 0.0410 0.6920 0.0554 Uiso 1.00 calc . . . H(8) H 0.5979 0.0908 0.6876 0.0554 Uiso 1.00 calc . . . H(9) H 0.1539 0.3054 0.9353 0.0936 Uiso 1.00 calc . . . H(10) H 0.1903 0.2230 0.9433 0.0936 Uiso 1.00 calc . . . H(11) H 0.2235 0.2734 0.8612 0.0932 Uiso 1.00 calc . . . H(12) H 0.1101 0.2556 0.8540 0.0932 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 Ir(1) 0.0294(2) 0.0294 0.0210(3) 0.0147 0.0000 0.0000 Ir(2) 0.0342(3) 0.0342 0.0260(4) 0.0171 0.0000 0.0000 V(1) 0.027(1) 0.0266 0.023(2) 0.0133 0.0000 0.0000 V(2) 0.035(2) 0.0351 0.027(2) 0.0175 0.0000 0.0000 Cl(1) 0.037(1) 0.066(2) 0.034(1) 0.023(1) -0.003(1) -0.004(1) S(1) 0.043(1) 0.034(1) 0.030(1) 0.0232(9) 0.000(1) 0.001(1) S(2) 0.067(2) 0.047(1) 0.039(2) 0.034(1) 0.000(2) 0.002(1) O(1) 0.074(6) 0.077(6) 0.048(6) 0.038(4) -0.018(5) 0.006(5) O(2) 0.088(7) 0.071(6) 0.078(8) 0.048(5) -0.008(6) 0.006(6) O(3) 0.067(6) 0.111(8) 0.058(7) 0.035(6) 0.021(5) -0.016(6) O(4) 0.033(5) 0.106(9) 0.059(6) 0.007(5) 0.000(5) -0.003(6) N(1) 0.038(5) 0.030(4) 0.027(4) 0.006(4) -0.010(4) -0.008(4) N(2) 0.052(6) 0.059(7) 0.048(7) 0.012(5) 0.010(6) 0.010(6) C(1) 0.051(7) 0.035(6) 0.041(7) 0.015(5) 0.000(6) 0.000(5) C(2) 0.052(7) 0.031(5) 0.045(7) 0.013(5) 0.006(6) -0.018(5) C(3) 0.10(1) 0.039(8) 0.043(8) -0.003(8) -0.003(9) -0.007(7) C(4) 0.08(1) 0.049(8) 0.057(9) 0.001(8) 0.007(9) 0.022(7) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SHELXS86 _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 Ir(1) S(1) 2.326(3) . . yes Ir(1) S(1) 2.326(3) . 2_655 yes Ir(1) S(1) 2.326(3) . 3_665 yes Ir(1) N(1) 2.126(9) . . yes Ir(1) N(1) 2.126(9) . 2_655 yes Ir(1) N(1) 2.126(8) . 3_665 yes Ir(2) S(2) 2.333(4) . . yes Ir(2) S(2) 2.333(4) . 2_555 yes Ir(2) S(2) 2.333(4) . 3_555 yes Ir(2) N(2) 2.09(1) . . yes Ir(2) N(2) 2.09(1) . 2_555 yes Ir(2) N(2) 2.09(1) . 3_555 yes V(1) S(1) 2.436(3) . . yes V(1) S(1) 2.438(3) . 18_546 yes V(1) S(1) 2.437(3) . 17_556 yes V(1) S(1) 2.437(3) . 2_655 yes V(1) S(1) 2.438(3) . 16_656 yes V(1) S(1) 2.437(3) . 3_665 yes V(2) S(2) 2.442(4) . . yes V(2) S(2) 2.442(4) . 2_555 yes V(2) S(2) 2.442(4) . 3_555 yes V(2) S(2) 2.442(4) . 4_557 yes V(2) S(2) 2.442(4) . 5_557 yes V(2) S(2) 2.442(4) . 6_557 yes Cl(1) O(1) 1.43(1) . . yes Cl(1) O(2) 1.42(1) . . yes Cl(1) O(3) 1.40(1) . . yes Cl(1) O(4) 1.44(1) . . yes S(1) C(1) 1.83(1) . . yes S(2) C(3) 1.88(2) . . yes N(1) C(2) 1.50(2) . . yes N(2) C(4) 1.43(2) . . yes C(1) C(2) 1.50(2) . . yes C(3) C(4) 1.50(2) . . 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) Ir(1) S(1) 92.0(1) . 1_555 2_655 yes S(1) Ir(1) S(1) 92.0(1) . 1_555 3_665 yes S(1) Ir(1) N(1) 84.7(3) . 1_555 1_555 yes S(1) Ir(1) N(1) 87.9(3) . 1_555 2_655 yes S(1) Ir(1) N(1) 176.7(3) . 1_555 3_665 yes S(1) Ir(1) S(1) 92.0(1) . 2_655 3_665 yes S(1) Ir(1) N(1) 176.7(3) . 2_655 1_555 yes S(1) Ir(1) N(1) 84.7(3) . 2_655 2_655 yes S(1) Ir(1) N(1) 87.9(3) . 2_655 3_665 yes S(1) Ir(1) N(1) 87.9(3) . 3_665 1_555 yes S(1) Ir(1) N(1) 176.7(3) . 3_665 2_655 yes S(1) Ir(1) N(1) 84.7(3) . 3_665 3_665 yes N(1) Ir(1) N(1) 95.4(3) . 1_555 2_655 yes N(1) Ir(1) N(1) 95.4(3) . 1_555 3_665 yes N(1) Ir(1) N(1) 95.4(3) . 2_655 3_665 yes S(2) Ir(2) S(2) 92.4(1) . 1_555 2_555 yes S(2) Ir(2) S(2) 92.4(1) . 1_555 3_555 yes S(2) Ir(2) N(2) 84.4(4) . 1_555 1_555 yes S(2) Ir(2) N(2) 89.8(4) . 1_555 2_555 yes S(2) Ir(2) N(2) 176.2(4) . 1_555 3_555 yes S(2) Ir(2) S(2) 92.4(1) . 2_555 3_555 yes S(2) Ir(2) N(2) 176.2(4) . 2_555 1_555 yes S(2) Ir(2) N(2) 84.4(4) . 2_555 2_555 yes S(2) Ir(2) N(2) 89.8(4) . 2_555 3_555 yes S(2) Ir(2) N(2) 89.8(4) . 3_555 1_555 yes S(2) Ir(2) N(2) 176.2(4) . 3_555 2_555 yes S(2) Ir(2) N(2) 84.4(4) . 3_555 3_555 yes N(2) Ir(2) N(2) 93.5(5) . 1_555 2_555 yes N(2) Ir(2) N(2) 93.5(5) . 1_555 3_555 yes N(2) Ir(2) N(2) 93.5(5) . 2_555 3_555 yes S(1) V(1) S(1) 93.3(1) . 1_555 18_546 yes S(1) V(1) S(1) 93.34(10) . 1_555 17_556 yes S(1) V(1) S(1) 86.70(10) . 1_555 2_655 yes S(1) V(1) S(1) 179.9744(1) . 1_555 16_656 yes S(1) V(1) S(1) 86.7(1) . 1_555 3_665 yes S(1) V(1) S(1) 86.7(1) . 18_546 17_556 yes S(1) V(1) S(1) 93.3(1) . 18_546 2_655 yes S(1) V(1) S(1) 86.6(1) . 18_546 16_656 yes S(1) V(1) S(1) 179.9625(1) . 18_546 3_665 yes S(1) V(1) S(1) 179.9554(1) . 17_556 2_655 yes S(1) V(1) S(1) 86.66(10) . 17_556 16_656 yes S(1) V(1) S(1) 93.3(1) . 17_556 3_665 yes S(1) V(1) S(1) 93.31(10) . 2_655 16_656 yes S(1) V(1) S(1) 86.7(1) . 2_655 3_665 yes S(1) V(1) S(1) 93.3(1) . 16_656 3_665 yes S(2) V(2) S(2) 87.2(1) . 1_555 2_555 yes S(2) V(2) S(2) 87.2(1) . 1_555 3_555 yes S(2) V(2) S(2) 180.0 . 1_555 4_557 yes S(2) V(2) S(2) 92.8(1) . 1_555 5_557 yes S(2) V(2) S(2) 92.8(1) . 1_555 6_557 yes S(2) V(2) S(2) 87.2(1) . 2_555 3_555 yes S(2) V(2) S(2) 92.8(1) . 2_555 4_557 yes S(2) V(2) S(2) 180.0 . 2_555 5_557 yes S(2) V(2) S(2) 92.8(1) . 2_555 6_557 yes S(2) V(2) S(2) 92.8(1) . 3_555 4_557 yes S(2) V(2) S(2) 92.8(1) . 3_555 5_557 yes S(2) V(2) S(2) 180.0 . 3_555 6_557 yes S(2) V(2) S(2) 87.2(1) . 4_557 5_557 yes S(2) V(2) S(2) 87.2(1) . 4_557 6_557 yes S(2) V(2) S(2) 87.2(1) . 5_557 6_557 yes O(1) Cl(1) O(2) 109.1(7) . 1_555 1_555 yes O(1) Cl(1) O(3) 110.1(7) . 1_555 1_555 yes O(1) Cl(1) O(4) 108.5(7) . 1_555 1_555 yes O(2) Cl(1) O(3) 110.4(8) . 1_555 1_555 yes O(2) Cl(1) O(4) 108.7(8) . 1_555 1_555 yes O(3) Cl(1) O(4) 110.1(7) . 1_555 1_555 yes Ir(1) S(1) V(1) 71.44(8) . 1_555 1_555 yes Ir(1) S(1) V(1) 71.47(8) . 1_555 18_546 yes Ir(1) S(1) V(1) 71.47(8) . 1_555 17_556 yes Ir(1) S(1) V(1) 71.44(8) . 1_555 2_655 yes Ir(1) S(1) V(1) 71.46(8) . 1_555 16_656 yes Ir(1) S(1) V(1) 71.43(8) . 1_555 3_665 yes Ir(1) S(1) C(1) 96.1(4) . 1_555 1_555 yes V(1) S(1) V(1) 0.0348(1) . 1_555 18_546 yes V(1) S(1) V(1) 0.0278(1) . 1_555 17_556 yes V(1) S(1) V(1) 0.0 . 1_555 2_655 yes V(1) S(1) V(1) 0.0256(1) . 1_555 16_656 yes V(1) S(1) V(1) 0.0 . 1_555 3_665 yes V(1) S(1) C(1) 113.7(5) . 1_555 1_555 yes V(1) S(1) V(1) 0.0 . 18_546 17_556 yes V(1) S(1) V(1) 0.0383(1) . 18_546 2_655 yes V(1) S(1) V(1) 0.0 . 18_546 16_656 yes V(1) S(1) V(1) 0.0446(1) . 18_546 3_665 yes V(1) S(1) C(1) 113.7(5) . 18_546 1_555 yes V(1) S(1) V(1) 0.0375(1) . 17_556 2_655 yes V(1) S(1) V(1) 0.0 . 17_556 16_656 yes V(1) S(1) V(1) 0.0383(1) . 17_556 3_665 yes V(1) S(1) C(1) 113.7(5) . 17_556 1_555 yes V(1) S(1) V(1) 0.0278(1) . 2_655 16_656 yes V(1) S(1) V(1) 0.0 . 2_655 3_665 yes V(1) S(1) C(1) 113.7(5) . 2_655 1_555 yes V(1) S(1) V(1) 0.0348(1) . 16_656 3_665 yes V(1) S(1) C(1) 113.7(5) . 16_656 1_555 yes V(1) S(1) C(1) 113.7(5) . 3_665 1_555 yes Ir(2) S(2) V(2) 70.79(10) . 1_555 1_555 yes Ir(2) S(2) C(3) 94.9(6) . 1_555 1_555 yes V(2) S(2) C(3) 111.5(6) . 1_555 1_555 yes Ir(1) N(1) C(2) 113.5(7) . 1_555 1_555 yes Ir(2) N(2) C(4) 117(1) . 1_555 1_555 yes S(1) C(1) C(2) 107.5(8) . 1_555 1_555 yes N(1) C(2) C(1) 109.6(10) . 1_555 1_555 yes S(2) C(3) C(4) 107(1) . 1_555 1_555 yes N(2) C(4) C(3) 113(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 Ir(1) S(1) V(1) S(1) -136.57(4) 1_555 1_555 1_555 18_546 yes Ir(1) S(1) V(1) S(1) 136.58(5) 1_555 1_555 1_555 17_556 yes Ir(1) S(1) V(1) S(1) -43.44(5) 1_555 1_555 1_555 2_655 yes Ir(1) S(1) V(1) S(1) -153.88(6) 1_555 1_555 1_555 16_656 yes Ir(1) S(1) V(1) S(1) 43.44(5) 1_555 1_555 1_555 3_665 yes Ir(1) S(1) V(1) S(1) -136.56(4) 1_555 1_555 18_546 18_546 yes Ir(1) S(1) V(1) S(1) 136.55(5) 1_555 1_555 18_546 17_556 yes Ir(1) S(1) V(1) S(1) -43.41(5) 1_555 1_555 18_546 2_655 yes Ir(1) S(1) V(1) S(1) 10.95(3) 1_555 1_555 18_546 16_656 yes Ir(1) S(1) V(1) S(1) 43.42(4) 1_555 1_555 18_546 3_665 yes Ir(1) S(1) V(1) S(1) -136.55(4) 1_555 1_555 17_556 18_546 yes Ir(1) S(1) V(1) S(1) 136.57(5) 1_555 1_555 17_556 17_556 yes Ir(1) S(1) V(1) S(1) -43.42(5) 1_555 1_555 17_556 2_655 yes Ir(1) S(1) V(1) S(1) -31.73(3) 1_555 1_555 17_556 16_656 yes Ir(1) S(1) V(1) S(1) 43.42(4) 1_555 1_555 17_556 3_665 yes Ir(1) S(1) V(1) S(1) -136.59(5) 1_555 1_555 2_655 18_546 yes Ir(1) S(1) V(1) S(1) 136.57(5) 1_555 1_555 2_655 17_556 yes Ir(1) S(1) V(1) S(1) -43.44(5) 1_555 1_555 2_655 2_655 yes Ir(1) S(1) V(1) S(1) 148.27(3) 1_555 1_555 2_655 16_656 yes Ir(1) S(1) V(1) S(1) 43.44(5) 1_555 1_555 2_655 3_665 yes Ir(1) S(1) V(1) S(1) -136.57(5) 1_555 1_555 16_656 18_546 yes Ir(1) S(1) V(1) S(1) 136.56(5) 1_555 1_555 16_656 17_556 yes Ir(1) S(1) V(1) S(1) -43.42(5) 1_555 1_555 16_656 2_655 yes Ir(1) S(1) V(1) S(1) 26.11(6) 1_555 1_555 16_656 16_656 yes Ir(1) S(1) V(1) S(1) 43.42(4) 1_555 1_555 16_656 3_665 yes Ir(1) S(1) V(1) S(1) -136.58(5) 1_555 1_555 3_665 18_546 yes Ir(1) S(1) V(1) S(1) 136.59(5) 1_555 1_555 3_665 17_556 yes Ir(1) S(1) V(1) S(1) -43.45(5) 1_555 1_555 3_665 2_655 yes Ir(1) S(1) V(1) S(1) -169.04(3) 1_555 1_555 3_665 16_656 yes Ir(1) S(1) V(1) S(1) 43.44(5) 1_555 1_555 3_665 3_665 yes Ir(1) S(1) C(1) C(2) 47.5(10) 1_555 1_555 1_555 1_555 yes Ir(1) S(1) V(1) S(1) 43.44(5) 1_555 2_655 1_555 1_555 yes Ir(1) S(1) V(1) S(1) 136.59(4) 1_555 2_655 1_555 18_546 yes Ir(1) S(1) V(1) S(1) -169.04(3) 1_555 2_655 1_555 17_556 yes Ir(1) S(1) V(1) S(1) -136.58(5) 1_555 2_655 1_555 16_656 yes Ir(1) S(1) V(1) S(1) -43.45(4) 1_555 2_655 1_555 3_665 yes Ir(1) S(1) V(1) S(1) 43.42(5) 1_555 2_655 18_546 1_555 yes Ir(1) S(1) V(1) S(1) 136.57(4) 1_555 2_655 18_546 18_546 yes Ir(1) S(1) V(1) S(1) -31.73(3) 1_555 2_655 18_546 17_556 yes Ir(1) S(1) V(1) S(1) -136.55(5) 1_555 2_655 18_546 16_656 yes Ir(1) S(1) V(1) S(1) -43.42(4) 1_555 2_655 18_546 3_665 yes Ir(1) S(1) V(1) S(1) 43.42(5) 1_555 2_655 17_556 1_555 yes Ir(1) S(1) V(1) S(1) 136.55(4) 1_555 2_655 17_556 18_546 yes Ir(1) S(1) V(1) S(1) 26.11(6) 1_555 2_655 17_556 17_556 yes Ir(1) S(1) V(1) S(1) -136.57(5) 1_555 2_655 17_556 16_656 yes Ir(1) S(1) V(1) S(1) -43.42(4) 1_555 2_655 17_556 3_665 yes Ir(1) S(1) V(1) S(1) 43.44(5) 1_555 2_655 2_655 1_555 yes Ir(1) S(1) V(1) S(1) 136.58(4) 1_555 2_655 2_655 18_546 yes Ir(1) S(1) V(1) S(1) -153.88(6) 1_555 2_655 2_655 17_556 yes Ir(1) S(1) V(1) S(1) -136.57(5) 1_555 2_655 2_655 16_656 yes Ir(1) S(1) V(1) S(1) -43.44(4) 1_555 2_655 2_655 3_665 yes Ir(1) S(1) V(1) S(1) 43.42(5) 1_555 2_655 16_656 1_555 yes Ir(1) S(1) V(1) S(1) 136.55(4) 1_555 2_655 16_656 18_546 yes Ir(1) S(1) V(1) S(1) 10.95(3) 1_555 2_655 16_656 17_556 yes Ir(1) S(1) V(1) S(1) -136.56(5) 1_555 2_655 16_656 16_656 yes Ir(1) S(1) V(1) S(1) -43.41(4) 1_555 2_655 16_656 3_665 yes Ir(1) S(1) V(1) S(1) 43.44(5) 1_555 2_655 3_665 1_555 yes Ir(1) S(1) V(1) S(1) 136.57(4) 1_555 2_655 3_665 18_546 yes Ir(1) S(1) V(1) S(1) 148.27(3) 1_555 2_655 3_665 17_556 yes Ir(1) S(1) V(1) S(1) -136.59(5) 1_555 2_655 3_665 16_656 yes Ir(1) S(1) V(1) S(1) -43.44(4) 1_555 2_655 3_665 3_665 yes Ir(1) S(1) C(1) C(2) 47.5(10) 1_555 2_655 2_655 2_655 yes Ir(1) S(1) V(1) S(1) -43.44(4) 1_555 3_665 1_555 1_555 yes Ir(1) S(1) V(1) S(1) 148.27(3) 1_555 3_665 1_555 18_546 yes Ir(1) S(1) V(1) S(1) -136.59(5) 1_555 3_665 1_555 17_556 yes Ir(1) S(1) V(1) S(1) 43.44(5) 1_555 3_665 1_555 2_655 yes Ir(1) S(1) V(1) S(1) 136.57(4) 1_555 3_665 1_555 16_656 yes Ir(1) S(1) V(1) S(1) -43.42(4) 1_555 3_665 18_546 1_555 yes Ir(1) S(1) V(1) S(1) 26.11(6) 1_555 3_665 18_546 18_546 yes Ir(1) S(1) V(1) S(1) -136.57(5) 1_555 3_665 18_546 17_556 yes Ir(1) S(1) V(1) S(1) 43.42(5) 1_555 3_665 18_546 2_655 yes Ir(1) S(1) V(1) S(1) 136.56(4) 1_555 3_665 18_546 16_656 yes Ir(1) S(1) V(1) S(1) -43.41(4) 1_555 3_665 17_556 1_555 yes Ir(1) S(1) V(1) S(1) 10.95(3) 1_555 3_665 17_556 18_546 yes Ir(1) S(1) V(1) S(1) -136.56(5) 1_555 3_665 17_556 17_556 yes Ir(1) S(1) V(1) S(1) 43.42(5) 1_555 3_665 17_556 2_655 yes Ir(1) S(1) V(1) S(1) 136.55(4) 1_555 3_665 17_556 16_656 yes Ir(1) S(1) V(1) S(1) -43.45(4) 1_555 3_665 2_655 1_555 yes Ir(1) S(1) V(1) S(1) -169.04(3) 1_555 3_665 2_655 18_546 yes Ir(1) S(1) V(1) S(1) -136.58(5) 1_555 3_665 2_655 17_556 yes Ir(1) S(1) V(1) S(1) 43.44(5) 1_555 3_665 2_655 2_655 yes Ir(1) S(1) V(1) S(1) 136.59(4) 1_555 3_665 2_655 16_656 yes Ir(1) S(1) V(1) S(1) -43.42(4) 1_555 3_665 16_656 1_555 yes Ir(1) S(1) V(1) S(1) -31.73(3) 1_555 3_665 16_656 18_546 yes Ir(1) S(1) V(1) S(1) -136.55(5) 1_555 3_665 16_656 17_556 yes Ir(1) S(1) V(1) S(1) 43.42(5) 1_555 3_665 16_656 2_655 yes Ir(1) S(1) V(1) S(1) 136.57(4) 1_555 3_665 16_656 16_656 yes Ir(1) S(1) V(1) S(1) -43.44(4) 1_555 3_665 3_665 1_555 yes Ir(1) S(1) V(1) S(1) -153.88(6) 1_555 3_665 3_665 18_546 yes Ir(1) S(1) V(1) S(1) -136.57(5) 1_555 3_665 3_665 17_556 yes Ir(1) S(1) V(1) S(1) 43.44(5) 1_555 3_665 3_665 2_655 yes Ir(1) S(1) V(1) S(1) 136.58(4) 1_555 3_665 3_665 16_656 yes Ir(1) S(1) C(1) C(2) 47.5(10) 1_555 3_665 3_665 3_665 yes Ir(1) N(1) C(2) C(1) 39(1) 1_555 1_555 1_555 1_555 yes Ir(1) N(1) C(2) C(1) 39(1) 1_555 2_655 2_655 2_655 yes Ir(1) N(1) C(2) C(1) 39(1) 1_555 3_665 3_665 3_665 yes Ir(2) S(2) V(2) S(2) -43.66(6) 1_555 1_555 1_555 2_555 yes Ir(2) S(2) V(2) S(2) 43.66(6) 1_555 1_555 1_555 3_555 yes Ir(2) S(2) V(2) S(2) 136.34(6) 1_555 1_555 1_555 5_557 yes Ir(2) S(2) V(2) S(2) -136.34(6) 1_555 1_555 1_555 6_557 yes Ir(2) S(2) C(3) C(4) 45(1) 1_555 1_555 1_555 1_555 yes Ir(2) S(2) V(2) S(2) 43.66(6) 1_555 2_555 1_555 1_555 yes Ir(2) S(2) V(2) S(2) -43.66(5) 1_555 2_555 1_555 3_555 yes Ir(2) S(2) V(2) S(2) -136.34(6) 1_555 2_555 1_555 4_557 yes Ir(2) S(2) V(2) S(2) 136.34(5) 1_555 2_555 1_555 6_557 yes Ir(2) S(2) C(3) C(4) 45(1) 1_555 2_555 2_555 2_555 yes Ir(2) S(2) V(2) S(2) -43.66(5) 1_555 3_555 1_555 1_555 yes Ir(2) S(2) V(2) S(2) 43.66(6) 1_555 3_555 1_555 2_555 yes Ir(2) S(2) V(2) S(2) 136.34(5) 1_555 3_555 1_555 4_557 yes Ir(2) S(2) V(2) S(2) -136.34(6) 1_555 3_555 1_555 5_557 yes Ir(2) S(2) C(3) C(4) 45(1) 1_555 3_555 3_555 3_555 yes Ir(2) N(2) C(4) C(3) 27(2) 1_555 1_555 1_555 1_555 yes Ir(2) N(2) C(4) C(3) 27(2) 1_555 2_555 2_555 2_555 yes Ir(2) N(2) C(4) C(3) 27(2) 1_555 3_555 3_555 3_555 yes V(1) S(1) Ir(1) S(1) 46.02(6) 1_555 1_555 1_555 2_655 yes V(1) S(1) Ir(1) S(1) -46.01(6) 1_555 1_555 1_555 3_665 yes V(1) S(1) Ir(1) N(1) -133.7(3) 1_555 1_555 1_555 1_555 yes V(1) S(1) Ir(1) N(1) 130.7(3) 1_555 1_555 1_555 2_655 yes V(1) S(1) Ir(1) N(1) -40(5) 1_555 1_555 1_555 3_665 yes V(1) S(1) V(1) S(1) -153.03(6) 1_555 1_555 18_546 18_546 yes V(1) S(1) V(1) S(1) 120.08(4) 1_555 1_555 18_546 17_556 yes V(1) S(1) V(1) S(1) -59.88(4) 1_555 1_555 18_546 2_655 yes V(1) S(1) V(1) S(1) -5.51(3) 1_555 1_555 18_546 16_656 yes V(1) S(1) V(1) S(1) 26.95(6) 1_555 1_555 18_546 3_665 yes V(1) S(1) V(1) S(1) -127.77(4) 1_555 1_555 17_556 18_546 yes V(1) S(1) V(1) S(1) 145.34(7) 1_555 1_555 17_556 17_556 yes V(1) S(1) V(1) S(1) -34.65(7) 1_555 1_555 17_556 2_655 yes V(1) S(1) V(1) S(1) -22.95(4) 1_555 1_555 17_556 16_656 yes V(1) S(1) V(1) S(1) 52.19(4) 1_555 1_555 17_556 3_665 yes V(1) S(1) V(1) S(1) 117.29(10) 1_555 1_555 2_655 18_546 yes V(1) S(1) V(1) S(1) 30.46(6) 1_555 1_555 2_655 17_556 yes V(1) S(1) V(1) S(1) -149.55(6) 1_555 1_555 2_655 2_655 yes V(1) S(1) V(1) S(1) 42.15(7) 1_555 1_555 2_655 16_656 yes V(1) S(1) V(1) S(1) -62.67(10) 1_555 1_555 2_655 3_665 yes V(1) S(1) V(1) S(1) -162.68(9) 1_555 1_555 16_656 18_546 yes V(1) S(1) V(1) S(1) 110.44(5) 1_555 1_555 16_656 17_556 yes V(1) S(1) V(1) S(1) -69.53(5) 1_555 1_555 16_656 2_655 yes V(1) S(1) V(1) S(1) 0.0 1_555 1_555 16_656 16_656 yes V(1) S(1) V(1) S(1) 17.31(9) 1_555 1_555 16_656 3_665 yes V(1) S(1) V(1) S(1) 51.0(1) 1_555 1_555 3_665 18_546 yes V(1) S(1) V(1) S(1) -35.8(1) 1_555 1_555 3_665 17_556 yes V(1) S(1) V(1) S(1) 144.1(1) 1_555 1_555 3_665 2_655 yes V(1) S(1) V(1) S(1) 18.5(1) 1_555 1_555 3_665 16_656 yes V(1) S(1) V(1) S(1) -129.0(1) 1_555 1_555 3_665 3_665 yes V(1) S(1) C(1) C(2) 119.9(9) 1_555 1_555 1_555 1_555 yes V(1) S(1) Ir(1) S(1) 46.00(6) 1_555 18_546 16_656 17_556 yes V(1) S(1) Ir(1) S(1) -46.02(5) 1_555 18_546 16_656 16_656 yes V(1) S(1) Ir(1) N(1) 133.7(3) 1_555 18_546 16_656 18_546 yes V(1) S(1) Ir(1) N(1) 40(5) 1_555 18_546 16_656 17_556 yes V(1) S(1) Ir(1) N(1) -130.7(3) 1_555 18_546 16_656 16_656 yes V(1) S(1) V(1) S(1) 34.64(6) 1_555 18_546 18_546 1_555 yes V(1) S(1) V(1) S(1) 127.79(4) 1_555 18_546 18_546 17_556 yes V(1) S(1) V(1) S(1) -52.20(4) 1_555 18_546 18_546 2_655 yes V(1) S(1) V(1) S(1) -145.33(6) 1_555 18_546 18_546 16_656 yes V(1) S(1) V(1) S(1) -34.89(6) 1_555 18_546 18_546 3_665 yes V(1) S(1) V(1) S(1) 34.96(5) 1_555 18_546 17_556 1_555 yes V(1) S(1) V(1) S(1) 128.11(5) 1_555 18_546 17_556 17_556 yes V(1) S(1) V(1) S(1) -51.87(5) 1_555 18_546 17_556 2_655 yes V(1) S(1) V(1) S(1) -145.00(5) 1_555 18_546 17_556 16_656 yes V(1) S(1) V(1) S(1) -19.41(2) 1_555 18_546 17_556 3_665 yes V(1) S(1) V(1) S(1) -69.41(10) 1_555 18_546 2_655 1_555 yes V(1) S(1) V(1) S(1) 23.72(6) 1_555 18_546 2_655 17_556 yes V(1) S(1) V(1) S(1) -156.30(6) 1_555 18_546 2_655 2_655 yes V(1) S(1) V(1) S(1) 110.55(10) 1_555 18_546 2_655 16_656 yes V(1) S(1) V(1) S(1) 56.19(4) 1_555 18_546 2_655 3_665 yes V(1) S(1) V(1) S(1) 11.70(7) 1_555 18_546 16_656 1_555 yes V(1) S(1) V(1) S(1) 104.82(3) 1_555 18_546 16_656 17_556 yes V(1) S(1) V(1) S(1) -75.14(3) 1_555 18_546 16_656 2_655 yes V(1) S(1) V(1) S(1) -168.30(7) 1_555 18_546 16_656 16_656 yes V(1) S(1) V(1) S(1) 0.0 1_555 18_546 16_656 3_665 yes V(1) S(1) V(1) S(1) -30.43(6) 1_555 18_546 3_665 1_555 yes V(1) S(1) V(1) S(1) 62.70(9) 1_555 18_546 3_665 17_556 yes V(1) S(1) V(1) S(1) -117.31(9) 1_555 18_546 3_665 2_655 yes V(1) S(1) V(1) S(1) 149.55(6) 1_555 18_546 3_665 16_656 yes V(1) S(1) V(1) S(1) 80.01(9) 1_555 18_546 3_665 3_665 yes V(1) S(1) C(1) C(2) -119.9(9) 1_555 18_546 18_546 18_546 yes V(1) S(1) Ir(1) S(1) -46.01(5) 1_555 17_556 16_656 18_546 yes V(1) S(1) Ir(1) S(1) 46.02(6) 1_555 17_556 16_656 16_656 yes V(1) S(1) Ir(1) N(1) -130.7(3) 1_555 17_556 16_656 18_546 yes V(1) S(1) Ir(1) N(1) 133.7(3) 1_555 17_556 16_656 17_556 yes V(1) S(1) Ir(1) N(1) 40(5) 1_555 17_556 16_656 16_656 yes V(1) S(1) V(1) S(1) -51.87(5) 1_555 17_556 18_546 1_555 yes V(1) S(1) V(1) S(1) -145.02(5) 1_555 17_556 18_546 18_546 yes V(1) S(1) V(1) S(1) 23.27(2) 1_555 17_556 18_546 2_655 yes V(1) S(1) V(1) S(1) 128.09(5) 1_555 17_556 18_546 16_656 yes V(1) S(1) V(1) S(1) 34.97(5) 1_555 17_556 18_546 3_665 yes V(1) S(1) V(1) S(1) -26.96(6) 1_555 17_556 17_556 1_555 yes V(1) S(1) V(1) S(1) -120.09(3) 1_555 17_556 17_556 18_546 yes V(1) S(1) V(1) S(1) -9.65(5) 1_555 17_556 17_556 2_655 yes V(1) S(1) V(1) S(1) 153.03(6) 1_555 17_556 17_556 16_656 yes V(1) S(1) V(1) S(1) 59.89(3) 1_555 17_556 17_556 3_665 yes V(1) S(1) V(1) S(1) -51.0(1) 1_555 17_556 2_655 1_555 yes V(1) S(1) V(1) S(1) -144.2(1) 1_555 17_556 2_655 18_546 yes V(1) S(1) V(1) S(1) 146.3(2) 1_555 17_556 2_655 2_655 yes V(1) S(1) V(1) S(1) 129.0(1) 1_555 17_556 2_655 16_656 yes V(1) S(1) V(1) S(1) 35.9(1) 1_555 17_556 2_655 3_665 yes V(1) S(1) V(1) S(1) -32.46(6) 1_555 17_556 16_656 1_555 yes V(1) S(1) V(1) S(1) -125.60(5) 1_555 17_556 16_656 18_546 yes V(1) S(1) V(1) S(1) 0.0 1_555 17_556 16_656 2_655 yes V(1) S(1) V(1) S(1) 147.51(6) 1_555 17_556 16_656 16_656 yes V(1) S(1) V(1) S(1) 54.37(5) 1_555 17_556 16_656 3_665 yes V(1) S(1) V(1) S(1) 23.69(7) 1_555 17_556 3_665 1_555 yes V(1) S(1) V(1) S(1) -69.43(10) 1_555 17_556 3_665 18_546 yes V(1) S(1) V(1) S(1) -81.13(6) 1_555 17_556 3_665 2_655 yes V(1) S(1) V(1) S(1) -156.27(7) 1_555 17_556 3_665 16_656 yes V(1) S(1) V(1) S(1) 110.58(10) 1_555 17_556 3_665 3_665 yes V(1) S(1) C(1) C(2) -120.0(9) 1_555 17_556 17_556 17_556 yes V(1) S(1) Ir(1) S(1) -46.01(6) 1_555 2_655 1_555 1_555 yes V(1) S(1) Ir(1) S(1) 46.02(5) 1_555 2_655 1_555 3_665 yes V(1) S(1) Ir(1) N(1) -40(5) 1_555 2_655 1_555 1_555 yes V(1) S(1) Ir(1) N(1) -133.7(3) 1_555 2_655 1_555 2_655 yes V(1) S(1) Ir(1) N(1) 130.7(3) 1_555 2_655 1_555 3_665 yes V(1) S(1) V(1) S(1) 51.86(5) 1_555 2_655 18_546 1_555 yes V(1) S(1) V(1) S(1) 145.02(5) 1_555 2_655 18_546 18_546 yes V(1) S(1) V(1) S(1) -23.28(2) 1_555 2_655 18_546 17_556 yes V(1) S(1) V(1) S(1) -128.10(5) 1_555 2_655 18_546 16_656 yes V(1) S(1) V(1) S(1) -34.98(5) 1_555 2_655 18_546 3_665 yes V(1) S(1) V(1) S(1) 26.96(6) 1_555 2_655 17_556 1_555 yes V(1) S(1) V(1) S(1) 120.09(3) 1_555 2_655 17_556 18_546 yes V(1) S(1) V(1) S(1) 9.65(5) 1_555 2_655 17_556 17_556 yes V(1) S(1) V(1) S(1) -153.03(6) 1_555 2_655 17_556 16_656 yes V(1) S(1) V(1) S(1) -59.88(3) 1_555 2_655 17_556 3_665 yes V(1) S(1) V(1) S(1) 51.0(1) 1_555 2_655 2_655 1_555 yes V(1) S(1) V(1) S(1) 144.2(1) 1_555 2_655 2_655 18_546 yes V(1) S(1) V(1) S(1) -146.3(2) 1_555 2_655 2_655 17_556 yes V(1) S(1) V(1) S(1) -129.0(1) 1_555 2_655 2_655 16_656 yes V(1) S(1) V(1) S(1) -35.8(1) 1_555 2_655 2_655 3_665 yes V(1) S(1) V(1) S(1) 32.46(6) 1_555 2_655 16_656 1_555 yes V(1) S(1) V(1) S(1) 125.59(5) 1_555 2_655 16_656 18_546 yes V(1) S(1) V(1) S(1) 0.0 1_555 2_655 16_656 17_556 yes V(1) S(1) V(1) S(1) -147.51(6) 1_555 2_655 16_656 16_656 yes V(1) S(1) V(1) S(1) -54.37(5) 1_555 2_655 16_656 3_665 yes V(1) S(1) V(1) S(1) -23.71(7) 1_555 2_655 3_665 1_555 yes V(1) S(1) V(1) S(1) 69.41(10) 1_555 2_655 3_665 18_546 yes V(1) S(1) V(1) S(1) 81.11(6) 1_555 2_655 3_665 17_556 yes V(1) S(1) V(1) S(1) 156.25(7) 1_555 2_655 3_665 16_656 yes V(1) S(1) V(1) S(1) -110.59(10) 1_555 2_655 3_665 3_665 yes V(1) S(1) C(1) C(2) 119.9(9) 1_555 2_655 2_655 2_655 yes V(1) S(1) Ir(1) S(1) 46.02(6) 1_555 16_656 16_656 18_546 yes V(1) S(1) Ir(1) S(1) -46.01(6) 1_555 16_656 16_656 17_556 yes V(1) S(1) Ir(1) N(1) 40(5) 1_555 16_656 16_656 18_546 yes V(1) S(1) Ir(1) N(1) -130.7(3) 1_555 16_656 16_656 17_556 yes V(1) S(1) Ir(1) N(1) 133.7(3) 1_555 16_656 16_656 16_656 yes V(1) S(1) V(1) S(1) 5.51(3) 1_555 16_656 18_546 1_555 yes V(1) S(1) V(1) S(1) 153.02(6) 1_555 16_656 18_546 18_546 yes V(1) S(1) V(1) S(1) -120.09(4) 1_555 16_656 18_546 17_556 yes V(1) S(1) V(1) S(1) 59.88(4) 1_555 16_656 18_546 2_655 yes V(1) S(1) V(1) S(1) -26.95(6) 1_555 16_656 18_546 3_665 yes V(1) S(1) V(1) S(1) 22.94(4) 1_555 16_656 17_556 1_555 yes V(1) S(1) V(1) S(1) 127.76(4) 1_555 16_656 17_556 18_546 yes V(1) S(1) V(1) S(1) -145.36(7) 1_555 16_656 17_556 17_556 yes V(1) S(1) V(1) S(1) 34.63(7) 1_555 16_656 17_556 2_655 yes V(1) S(1) V(1) S(1) -52.20(4) 1_555 16_656 17_556 3_665 yes V(1) S(1) V(1) S(1) -42.14(7) 1_555 16_656 2_655 1_555 yes V(1) S(1) V(1) S(1) -117.29(10) 1_555 16_656 2_655 18_546 yes V(1) S(1) V(1) S(1) -30.45(6) 1_555 16_656 2_655 17_556 yes V(1) S(1) V(1) S(1) 149.56(6) 1_555 16_656 2_655 2_655 yes V(1) S(1) V(1) S(1) 62.68(10) 1_555 16_656 2_655 3_665 yes V(1) S(1) V(1) S(1) 0.0 1_555 16_656 16_656 1_555 yes V(1) S(1) V(1) S(1) 162.68(9) 1_555 16_656 16_656 18_546 yes V(1) S(1) V(1) S(1) -110.44(5) 1_555 16_656 16_656 17_556 yes V(1) S(1) V(1) S(1) 69.53(5) 1_555 16_656 16_656 2_655 yes V(1) S(1) V(1) S(1) -17.31(9) 1_555 16_656 16_656 3_665 yes V(1) S(1) V(1) S(1) -18.5(1) 1_555 16_656 3_665 1_555 yes V(1) S(1) V(1) S(1) -51.0(1) 1_555 16_656 3_665 18_546 yes V(1) S(1) V(1) S(1) 35.8(1) 1_555 16_656 3_665 17_556 yes V(1) S(1) V(1) S(1) -144.1(1) 1_555 16_656 3_665 2_655 yes V(1) S(1) V(1) S(1) 129.0(1) 1_555 16_656 3_665 3_665 yes V(1) S(1) Ir(1) S(1) 46.00(5) 1_555 3_665 1_555 1_555 yes V(1) S(1) Ir(1) S(1) -46.02(6) 1_555 3_665 1_555 2_655 yes V(1) S(1) Ir(1) N(1) 130.7(3) 1_555 3_665 1_555 1_555 yes V(1) S(1) Ir(1) N(1) -40(5) 1_555 3_665 1_555 2_655 yes V(1) S(1) Ir(1) N(1) -133.7(3) 1_555 3_665 1_555 3_665 yes V(1) S(1) V(1) S(1) -34.63(6) 1_555 3_665 18_546 1_555 yes V(1) S(1) V(1) S(1) 34.91(6) 1_555 3_665 18_546 18_546 yes V(1) S(1) V(1) S(1) -127.77(4) 1_555 3_665 18_546 17_556 yes V(1) S(1) V(1) S(1) 52.22(4) 1_555 3_665 18_546 2_655 yes V(1) S(1) V(1) S(1) 145.35(6) 1_555 3_665 18_546 16_656 yes V(1) S(1) V(1) S(1) -34.96(5) 1_555 3_665 17_556 1_555 yes V(1) S(1) V(1) S(1) 19.41(2) 1_555 3_665 17_556 18_546 yes V(1) S(1) V(1) S(1) -128.10(5) 1_555 3_665 17_556 17_556 yes V(1) S(1) V(1) S(1) 51.88(5) 1_555 3_665 17_556 2_655 yes V(1) S(1) V(1) S(1) 145.01(5) 1_555 3_665 17_556 16_656 yes V(1) S(1) V(1) S(1) 69.39(10) 1_555 3_665 2_655 1_555 yes V(1) S(1) V(1) S(1) -56.20(4) 1_555 3_665 2_655 18_546 yes V(1) S(1) V(1) S(1) -23.74(6) 1_555 3_665 2_655 17_556 yes V(1) S(1) V(1) S(1) 156.28(6) 1_555 3_665 2_655 2_655 yes V(1) S(1) V(1) S(1) -110.57(10) 1_555 3_665 2_655 16_656 yes V(1) S(1) V(1) S(1) -11.70(7) 1_555 3_665 16_656 1_555 yes V(1) S(1) V(1) S(1) 0.0 1_555 3_665 16_656 18_546 yes V(1) S(1) V(1) S(1) -104.82(3) 1_555 3_665 16_656 17_556 yes V(1) S(1) V(1) S(1) 75.14(3) 1_555 3_665 16_656 2_655 yes V(1) S(1) V(1) S(1) 168.29(7) 1_555 3_665 16_656 16_656 yes V(1) S(1) V(1) S(1) 30.44(6) 1_555 3_665 3_665 1_555 yes V(1) S(1) V(1) S(1) -80.00(9) 1_555 3_665 3_665 18_546 yes V(1) S(1) V(1) S(1) -62.69(9) 1_555 3_665 3_665 17_556 yes V(1) S(1) V(1) S(1) 117.32(9) 1_555 3_665 3_665 2_655 yes V(1) S(1) V(1) S(1) -149.53(6) 1_555 3_665 3_665 16_656 yes V(1) S(1) C(1) C(2) 119.9(9) 1_555 3_665 3_665 3_665 yes V(2) S(2) Ir(2) S(2) 46.24(7) 1_555 1_555 1_555 2_555 yes V(2) S(2) Ir(2) S(2) -46.24(7) 1_555 1_555 1_555 3_555 yes V(2) S(2) Ir(2) N(2) -135.9(4) 1_555 1_555 1_555 1_555 yes V(2) S(2) Ir(2) N(2) 130.7(4) 1_555 1_555 1_555 2_555 yes V(2) S(2) Ir(2) N(2) -79(5) 1_555 1_555 1_555 3_555 yes V(2) S(2) C(3) C(4) 116(1) 1_555 1_555 1_555 1_555 yes V(2) S(2) Ir(2) S(2) -46.24(7) 1_555 2_555 1_555 1_555 yes V(2) S(2) Ir(2) S(2) 46.24(7) 1_555 2_555 1_555 3_555 yes V(2) S(2) Ir(2) N(2) -79(5) 1_555 2_555 1_555 1_555 yes V(2) S(2) Ir(2) N(2) -135.9(4) 1_555 2_555 1_555 2_555 yes V(2) S(2) Ir(2) N(2) 130.7(4) 1_555 2_555 1_555 3_555 yes V(2) S(2) C(3) C(4) 116(1) 1_555 2_555 2_555 2_555 yes V(2) S(2) Ir(2) S(2) 46.24(7) 1_555 3_555 1_555 1_555 yes V(2) S(2) Ir(2) S(2) -46.24(7) 1_555 3_555 1_555 2_555 yes V(2) S(2) Ir(2) N(2) 130.7(4) 1_555 3_555 1_555 1_555 yes V(2) S(2) Ir(2) N(2) -79(5) 1_555 3_555 1_555 2_555 yes V(2) S(2) Ir(2) N(2) -135.9(4) 1_555 3_555 1_555 3_555 yes V(2) S(2) C(3) C(4) 116(1) 1_555 3_555 3_555 3_555 yes V(2) S(2) Ir(2) S(2) -46.24(7) 1_555 4_557 4_557 5_557 yes V(2) S(2) Ir(2) S(2) 46.24(7) 1_555 4_557 4_557 6_557 yes V(2) S(2) Ir(2) N(2) 135.9(4) 1_555 4_557 4_557 4_557 yes V(2) S(2) Ir(2) N(2) -130.7(4) 1_555 4_557 4_557 5_557 yes V(2) S(2) Ir(2) N(2) 79(5) 1_555 4_557 4_557 6_557 yes V(2) S(2) Ir(2) S(2) 46.24(7) 1_555 5_557 4_557 4_557 yes V(2) S(2) Ir(2) S(2) -46.24(7) 1_555 5_557 4_557 6_557 yes V(2) S(2) Ir(2) N(2) 79(5) 1_555 5_557 4_557 4_557 yes V(2) S(2) Ir(2) N(2) 135.9(4) 1_555 5_557 4_557 5_557 yes V(2) S(2) Ir(2) N(2) -130.7(4) 1_555 5_557 4_557 6_557 yes V(2) S(2) C(3) C(4) -116(1) 1_555 5_557 5_557 5_557 yes V(2) S(2) Ir(2) S(2) -46.24(7) 1_555 6_557 4_557 4_557 yes V(2) S(2) Ir(2) S(2) 46.24(7) 1_555 6_557 4_557 5_557 yes V(2) S(2) Ir(2) N(2) -130.7(4) 1_555 6_557 4_557 4_557 yes V(2) S(2) Ir(2) N(2) 79(5) 1_555 6_557 4_557 5_557 yes V(2) S(2) Ir(2) N(2) 135.9(4) 1_555 6_557 4_557 6_557 yes V(2) S(2) C(3) C(4) -116(1) 1_555 6_557 6_557 6_557 yes S(1) Ir(1) S(1) C(1) 67.0(5) 1_555 1_555 2_655 2_655 yes S(1) Ir(1) S(1) C(1) 159.0(4) 1_555 1_555 3_665 3_665 yes S(1) Ir(1) N(1) C(2) -6.4(7) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) N(1) C(2) -98.5(8) 1_555 1_555 2_655 2_655 yes S(1) Ir(1) N(1) C(2) -11(5) 1_555 1_555 3_665 3_665 yes S(1) V(1) S(1) V(1) -145.34(6) 1_555 1_555 18_546 18_546 yes S(1) V(1) S(1) V(1) -145.02(5) 1_555 1_555 18_546 17_556 yes S(1) V(1) S(1) V(1) 110.57(10) 1_555 1_555 18_546 2_655 yes S(1) V(1) S(1) V(1) -168.29(7) 1_555 1_555 18_546 16_656 yes S(1) V(1) S(1) V(1) 149.56(6) 1_555 1_555 18_546 3_665 yes S(1) V(1) S(1) C(1) -48.0(5) 1_555 1_555 18_546 18_546 yes S(1) V(1) S(1) V(1) 128.10(5) 1_555 1_555 17_556 18_546 yes S(1) V(1) S(1) V(1) 153.03(6) 1_555 1_555 17_556 17_556 yes S(1) V(1) S(1) V(1) 129.0(1) 1_555 1_555 17_556 2_655 yes S(1) V(1) S(1) V(1) 147.51(6) 1_555 1_555 17_556 16_656 yes S(1) V(1) S(1) V(1) -156.30(7) 1_555 1_555 17_556 3_665 yes S(1) V(1) S(1) C(1) -134.9(5) 1_555 1_555 17_556 17_556 yes S(1) V(1) S(1) V(1) -128.11(5) 1_555 1_555 2_655 18_546 yes S(1) V(1) S(1) V(1) -153.02(6) 1_555 1_555 2_655 17_556 yes S(1) V(1) S(1) V(1) -129.0(1) 1_555 1_555 2_655 2_655 yes S(1) V(1) S(1) V(1) -147.51(6) 1_555 1_555 2_655 16_656 yes S(1) V(1) S(1) V(1) 156.28(7) 1_555 1_555 2_655 3_665 yes S(1) V(1) S(1) C(1) -45.1(5) 1_555 1_555 2_655 2_655 yes S(1) V(1) S(1) V(1) -9.65(5) 1_555 1_555 16_656 18_546 yes S(1) V(1) S(1) V(1) -34.91(6) 1_555 1_555 16_656 17_556 yes S(1) V(1) S(1) V(1) 80.01(10) 1_555 1_555 16_656 2_655 yes S(1) V(1) S(1) V(1) 0.0 1_555 1_555 16_656 16_656 yes S(1) V(1) S(1) V(1) 146.3(2) 1_555 1_555 16_656 3_665 yes S(1) V(1) S(1) C(1) 62.5(5) 1_555 1_555 16_656 16_656 yes S(1) V(1) S(1) V(1) 145.36(6) 1_555 1_555 3_665 18_546 yes S(1) V(1) S(1) V(1) 145.02(5) 1_555 1_555 3_665 17_556 yes S(1) V(1) S(1) V(1) -110.59(10) 1_555 1_555 3_665 2_655 yes S(1) V(1) S(1) V(1) 168.30(7) 1_555 1_555 3_665 16_656 yes S(1) V(1) S(1) V(1) -149.55(6) 1_555 1_555 3_665 3_665 yes S(1) V(1) S(1) C(1) -132.0(5) 1_555 1_555 3_665 3_665 yes S(1) V(1) S(1) V(1) 34.64(6) 1_555 18_546 18_546 1_555 yes S(1) V(1) S(1) V(1) -144.2(1) 1_555 18_546 18_546 17_556 yes S(1) V(1) S(1) V(1) 59.89(3) 1_555 18_546 18_546 2_655 yes S(1) V(1) S(1) V(1) 149.53(6) 1_555 18_546 18_546 16_656 yes S(1) V(1) S(1) V(1) 69.53(4) 1_555 18_546 18_546 3_665 yes S(1) V(1) S(1) C(1) -48.0(5) 1_555 18_546 18_546 18_546 yes S(1) V(1) S(1) V(1) -51.87(5) 1_555 18_546 17_556 1_555 yes S(1) V(1) S(1) V(1) -117.29(9) 1_555 18_546 17_556 17_556 yes S(1) V(1) S(1) V(1) -52.20(4) 1_555 18_546 17_556 2_655 yes S(1) V(1) S(1) V(1) -156.25(7) 1_555 18_546 17_556 16_656 yes S(1) V(1) S(1) V(1) -75.14(3) 1_555 18_546 17_556 3_665 yes S(1) V(1) S(1) C(1) -134.8(5) 1_555 18_546 17_556 17_556 yes S(1) V(1) S(1) V(1) 51.86(5) 1_555 18_546 2_655 1_555 yes S(1) V(1) S(1) V(1) 117.29(9) 1_555 18_546 2_655 17_556 yes S(1) V(1) S(1) V(1) 52.19(4) 1_555 18_546 2_655 2_655 yes S(1) V(1) S(1) V(1) 156.27(7) 1_555 18_546 2_655 16_656 yes S(1) V(1) S(1) V(1) 75.14(3) 1_555 18_546 2_655 3_665 yes S(1) V(1) S(1) C(1) -45.2(5) 1_555 18_546 2_655 2_655 yes S(1) V(1) S(1) V(1) 5.51(3) 1_555 18_546 16_656 1_555 yes S(1) V(1) S(1) V(1) 56.20(4) 1_555 18_546 16_656 17_556 yes S(1) V(1) S(1) V(1) -19.41(2) 1_555 18_546 16_656 2_655 yes S(1) V(1) S(1) V(1) -18.5(1) 1_555 18_546 16_656 16_656 yes S(1) V(1) S(1) V(1) 0.0 1_555 18_546 16_656 3_665 yes S(1) V(1) S(1) C(1) -102.4(5) 1_555 18_546 16_656 16_656 yes S(1) V(1) S(1) V(1) -34.63(6) 1_555 18_546 3_665 1_555 yes S(1) V(1) S(1) V(1) 144.2(1) 1_555 18_546 3_665 17_556 yes S(1) V(1) S(1) V(1) -59.88(3) 1_555 18_546 3_665 2_655 yes S(1) V(1) S(1) V(1) -149.55(6) 1_555 18_546 3_665 16_656 yes S(1) V(1) S(1) V(1) -69.53(4) 1_555 18_546 3_665 3_665 yes S(1) V(1) S(1) C(1) -132.0(5) 1_555 18_546 3_665 3_665 yes S(1) V(1) S(1) V(1) 34.96(5) 1_555 17_556 18_546 1_555 yes S(1) V(1) S(1) V(1) 35.8(1) 1_555 17_556 18_546 18_546 yes S(1) V(1) S(1) V(1) 54.37(5) 1_555 17_556 18_546 2_655 yes S(1) V(1) S(1) V(1) 110.57(10) 1_555 17_556 18_546 16_656 yes S(1) V(1) S(1) V(1) 59.88(3) 1_555 17_556 18_546 3_665 yes S(1) V(1) S(1) C(1) -48.0(5) 1_555 17_556 18_546 18_546 yes S(1) V(1) S(1) V(1) -26.96(6) 1_555 17_556 17_556 1_555 yes S(1) V(1) S(1) V(1) 62.69(9) 1_555 17_556 17_556 18_546 yes S(1) V(1) S(1) V(1) -17.31(9) 1_555 17_556 17_556 2_655 yes S(1) V(1) S(1) V(1) 129.0(1) 1_555 17_556 17_556 16_656 yes S(1) V(1) S(1) V(1) -52.20(4) 1_555 17_556 17_556 3_665 yes S(1) V(1) S(1) C(1) -134.9(5) 1_555 17_556 17_556 17_556 yes S(1) V(1) S(1) V(1) 26.96(6) 1_555 17_556 2_655 1_555 yes S(1) V(1) S(1) V(1) -62.70(9) 1_555 17_556 2_655 18_546 yes S(1) V(1) S(1) V(1) 17.31(9) 1_555 17_556 2_655 2_655 yes S(1) V(1) S(1) V(1) -129.0(1) 1_555 17_556 2_655 16_656 yes S(1) V(1) S(1) V(1) 52.22(4) 1_555 17_556 2_655 3_665 yes S(1) V(1) S(1) C(1) -45.1(5) 1_555 17_556 2_655 2_655 yes S(1) V(1) S(1) V(1) 22.94(4) 1_555 17_556 16_656 1_555 yes S(1) V(1) S(1) V(1) -81.11(5) 1_555 17_556 16_656 18_546 yes S(1) V(1) S(1) V(1) 0.0 1_555 17_556 16_656 2_655 yes S(1) V(1) S(1) V(1) -42.15(7) 1_555 17_556 16_656 16_656 yes S(1) V(1) S(1) V(1) 23.27(3) 1_555 17_556 16_656 3_665 yes S(1) V(1) S(1) C(1) -59.7(5) 1_555 17_556 16_656 16_656 yes S(1) V(1) S(1) V(1) -34.96(5) 1_555 17_556 3_665 1_555 yes S(1) V(1) S(1) V(1) -35.8(1) 1_555 17_556 3_665 18_546 yes S(1) V(1) S(1) V(1) -54.37(5) 1_555 17_556 3_665 2_655 yes S(1) V(1) S(1) V(1) -110.55(10) 1_555 17_556 3_665 16_656 yes S(1) V(1) S(1) V(1) -59.88(3) 1_555 17_556 3_665 3_665 yes S(1) V(1) S(1) C(1) -132.0(5) 1_555 17_556 3_665 3_665 yes S(1) V(1) S(1) V(1) -69.41(10) 1_555 2_655 18_546 1_555 yes S(1) V(1) S(1) V(1) -120.08(3) 1_555 2_655 18_546 18_546 yes S(1) V(1) S(1) V(1) -125.59(5) 1_555 2_655 18_546 17_556 yes S(1) V(1) S(1) V(1) -145.01(5) 1_555 2_655 18_546 16_656 yes S(1) V(1) S(1) V(1) -144.1(1) 1_555 2_655 18_546 3_665 yes S(1) V(1) S(1) C(1) -48.0(5) 1_555 2_655 18_546 18_546 yes S(1) V(1) S(1) V(1) -51.0(1) 1_555 2_655 17_556 1_555 yes S(1) V(1) S(1) V(1) 127.77(4) 1_555 2_655 17_556 18_546 yes S(1) V(1) S(1) V(1) 162.68(9) 1_555 2_655 17_556 17_556 yes S(1) V(1) S(1) V(1) 153.03(6) 1_555 2_655 17_556 16_656 yes S(1) V(1) S(1) V(1) -117.31(9) 1_555 2_655 17_556 3_665 yes S(1) V(1) S(1) C(1) -134.9(5) 1_555 2_655 17_556 17_556 yes S(1) V(1) S(1) V(1) 51.0(1) 1_555 2_655 2_655 1_555 yes S(1) V(1) S(1) V(1) -127.79(4) 1_555 2_655 2_655 18_546 yes S(1) V(1) S(1) V(1) -162.68(9) 1_555 2_655 2_655 17_556 yes S(1) V(1) S(1) V(1) -153.03(6) 1_555 2_655 2_655 16_656 yes S(1) V(1) S(1) V(1) 117.32(9) 1_555 2_655 2_655 3_665 yes S(1) V(1) S(1) C(1) -45.1(5) 1_555 2_655 2_655 2_655 yes S(1) V(1) S(1) V(1) -42.14(7) 1_555 2_655 16_656 1_555 yes S(1) V(1) S(1) V(1) 23.28(3) 1_555 2_655 16_656 18_546 yes S(1) V(1) S(1) V(1) 0.0 1_555 2_655 16_656 17_556 yes S(1) V(1) S(1) V(1) 22.95(4) 1_555 2_655 16_656 16_656 yes S(1) V(1) S(1) V(1) -81.13(5) 1_555 2_655 16_656 3_665 yes S(1) V(1) S(1) C(1) 120.3(5) 1_555 2_655 16_656 16_656 yes S(1) V(1) S(1) V(1) 69.39(10) 1_555 2_655 3_665 1_555 yes S(1) V(1) S(1) V(1) 120.09(3) 1_555 2_655 3_665 18_546 yes S(1) V(1) S(1) V(1) 125.60(5) 1_555 2_655 3_665 17_556 yes S(1) V(1) S(1) V(1) 145.00(5) 1_555 2_655 3_665 16_656 yes S(1) V(1) S(1) V(1) 144.1(1) 1_555 2_655 3_665 3_665 yes S(1) V(1) S(1) C(1) -132.0(5) 1_555 2_655 3_665 3_665 yes S(1) V(1) S(1) V(1) 11.70(7) 1_555 16_656 18_546 1_555 yes S(1) V(1) S(1) V(1) -30.46(6) 1_555 16_656 18_546 18_546 yes S(1) V(1) S(1) V(1) -69.41(10) 1_555 16_656 18_546 17_556 yes S(1) V(1) S(1) V(1) 34.97(5) 1_555 16_656 18_546 2_655 yes S(1) V(1) S(1) V(1) 34.63(6) 1_555 16_656 18_546 3_665 yes S(1) V(1) S(1) C(1) -48.0(5) 1_555 16_656 18_546 18_546 yes S(1) V(1) S(1) V(1) -32.46(6) 1_555 16_656 17_556 1_555 yes S(1) V(1) S(1) V(1) 23.74(7) 1_555 16_656 17_556 18_546 yes S(1) V(1) S(1) V(1) -51.0(1) 1_555 16_656 17_556 17_556 yes S(1) V(1) S(1) V(1) -26.95(6) 1_555 16_656 17_556 2_655 yes S(1) V(1) S(1) V(1) -51.87(5) 1_555 16_656 17_556 3_665 yes S(1) V(1) S(1) C(1) -134.9(5) 1_555 16_656 17_556 17_556 yes S(1) V(1) S(1) V(1) 32.46(6) 1_555 16_656 2_655 1_555 yes S(1) V(1) S(1) V(1) -23.72(7) 1_555 16_656 2_655 18_546 yes S(1) V(1) S(1) V(1) 51.0(1) 1_555 16_656 2_655 17_556 yes S(1) V(1) S(1) V(1) 26.95(6) 1_555 16_656 2_655 2_655 yes S(1) V(1) S(1) V(1) 51.88(5) 1_555 16_656 2_655 3_665 yes S(1) V(1) S(1) C(1) -45.2(5) 1_555 16_656 2_655 2_655 yes S(1) V(1) S(1) V(1) 0.0 1_555 16_656 16_656 1_555 yes S(1) V(1) S(1) V(1) 146.3(2) 1_555 16_656 16_656 18_546 yes S(1) V(1) S(1) V(1) 80.00(10) 1_555 16_656 16_656 17_556 yes S(1) V(1) S(1) V(1) -34.89(6) 1_555 16_656 16_656 2_655 yes S(1) V(1) S(1) V(1) -9.65(5) 1_555 16_656 16_656 3_665 yes S(1) V(1) S(1) C(1) -117.5(5) 1_555 16_656 16_656 16_656 yes S(1) V(1) S(1) V(1) -11.70(7) 1_555 16_656 3_665 1_555 yes S(1) V(1) S(1) V(1) 30.45(6) 1_555 16_656 3_665 18_546 yes S(1) V(1) S(1) V(1) 69.43(10) 1_555 16_656 3_665 17_556 yes S(1) V(1) S(1) V(1) -34.98(5) 1_555 16_656 3_665 2_655 yes S(1) V(1) S(1) V(1) -34.65(6) 1_555 16_656 3_665 3_665 yes S(1) V(1) S(1) C(1) -132.0(5) 1_555 16_656 3_665 3_665 yes S(1) V(1) S(1) V(1) -30.43(6) 1_555 3_665 18_546 1_555 yes S(1) V(1) S(1) V(1) -110.44(4) 1_555 3_665 18_546 18_546 yes S(1) V(1) S(1) V(1) -120.09(3) 1_555 3_665 18_546 17_556 yes S(1) V(1) S(1) V(1) 35.9(1) 1_555 3_665 18_546 2_655 yes S(1) V(1) S(1) V(1) -145.35(6) 1_555 3_665 18_546 16_656 yes S(1) V(1) S(1) C(1) -48.0(5) 1_555 3_665 18_546 18_546 yes S(1) V(1) S(1) V(1) 23.69(7) 1_555 3_665 17_556 1_555 yes S(1) V(1) S(1) V(1) 104.82(3) 1_555 3_665 17_556 18_546 yes S(1) V(1) S(1) V(1) 127.77(4) 1_555 3_665 17_556 17_556 yes S(1) V(1) S(1) V(1) 62.68(9) 1_555 3_665 17_556 2_655 yes S(1) V(1) S(1) V(1) 128.10(5) 1_555 3_665 17_556 16_656 yes S(1) V(1) S(1) C(1) -134.9(5) 1_555 3_665 17_556 17_556 yes S(1) V(1) S(1) V(1) -23.71(7) 1_555 3_665 2_655 1_555 yes S(1) V(1) S(1) V(1) -104.82(3) 1_555 3_665 2_655 18_546 yes S(1) V(1) S(1) V(1) -127.76(4) 1_555 3_665 2_655 17_556 yes S(1) V(1) S(1) V(1) -62.67(9) 1_555 3_665 2_655 2_655 yes S(1) V(1) S(1) V(1) -128.09(5) 1_555 3_665 2_655 16_656 yes S(1) V(1) S(1) C(1) -45.1(5) 1_555 3_665 2_655 2_655 yes S(1) V(1) S(1) V(1) -18.5(1) 1_555 3_665 16_656 1_555 yes S(1) V(1) S(1) V(1) 0.0 1_555 3_665 16_656 18_546 yes S(1) V(1) S(1) V(1) -19.41(2) 1_555 3_665 16_656 17_556 yes S(1) V(1) S(1) V(1) 56.19(4) 1_555 3_665 16_656 2_655 yes S(1) V(1) S(1) V(1) 5.51(3) 1_555 3_665 16_656 16_656 yes S(1) V(1) S(1) C(1) 77.6(5) 1_555 3_665 16_656 16_656 yes S(1) V(1) S(1) V(1) 30.44(6) 1_555 3_665 3_665 1_555 yes S(1) V(1) S(1) V(1) 110.44(4) 1_555 3_665 3_665 18_546 yes S(1) V(1) S(1) V(1) 120.09(3) 1_555 3_665 3_665 17_556 yes S(1) V(1) S(1) V(1) -35.8(1) 1_555 3_665 3_665 2_655 yes S(1) V(1) S(1) V(1) 145.33(6) 1_555 3_665 3_665 16_656 yes S(1) V(1) S(1) C(1) -132.0(5) 1_555 3_665 3_665 3_665 yes S(1) C(1) C(2) N(1) -59(1) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) S(2) C(3) 64.8(6) 1_555 1_555 2_555 2_555 yes S(2) Ir(2) S(2) C(3) 157.3(6) 1_555 1_555 3_555 3_555 yes S(2) Ir(2) N(2) C(4) 3(1) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) N(2) C(4) -88(1) 1_555 1_555 2_555 2_555 yes S(2) Ir(2) N(2) C(4) 36(6) 1_555 1_555 3_555 3_555 yes S(2) V(2) S(2) C(3) -44.1(6) 1_555 1_555 2_555 2_555 yes S(2) V(2) S(2) C(3) -131.4(5) 1_555 1_555 3_555 3_555 yes S(2) V(2) S(2) C(3) -135.9(6) 1_555 1_555 5_557 5_557 yes S(2) V(2) S(2) C(3) -48.6(5) 1_555 1_555 6_557 6_557 yes S(2) C(3) C(4) N(2) -50(2) 1_555 1_555 1_555 1_555 yes N(1) Ir(1) S(1) C(1) -20.7(5) 1_555 1_555 1_555 1_555 yes N(1) Ir(1) S(1) C(1) 72(5) 1_555 1_555 2_655 2_655 yes N(1) Ir(1) S(1) C(1) -116.3(5) 1_555 1_555 3_665 3_665 yes N(1) Ir(1) N(1) C(2) 177.0(8) 1_555 1_555 2_655 2_655 yes N(1) Ir(1) N(1) C(2) 81.0(10) 1_555 1_555 3_665 3_665 yes N(2) Ir(2) S(2) C(3) -24.8(7) 1_555 1_555 1_555 1_555 yes N(2) Ir(2) S(2) C(3) 31(5) 1_555 1_555 2_555 2_555 yes N(2) Ir(2) S(2) C(3) -118.3(7) 1_555 1_555 3_555 3_555 yes N(2) Ir(2) N(2) C(4) -173(1) 1_555 1_555 2_555 2_555 yes N(2) Ir(2) N(2) C(4) 93(1) 1_555 1_555 3_555 3_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 Cl(1) N(2) 3.46(1) . . ? O(1) N(2) 3.17(2) . . ? O(1) C(1) 3.47(2) . 17_556 ? O(1) C(4) 3.55(2) . 18_546 ? O(2) N(2) 3.20(2) . . ? O(2) N(1) 3.20(2) . 10_556 ? O(2) O(4) 3.29(2) . 2_555 ? O(3) N(1) 3.21(1) . . ? O(3) C(2) 3.29(2) . . ? O(3) C(3) 3.51(2) . 18_546 ? O(3) C(1) 3.59(2) . . ? O(4) N(1) 3.19(1) . 12_446 ? O(4) N(2) 3.24(2) . 3_555 ? O(4) N(2) 3.40(2) . . ? O(4) O(4) 3.46(2) . 2_555 ? O(4) O(4) 3.46(2) . 3_555 ? O(4) N(1) 3.47(2) . 10_556 ? O(4) C(2) 3.53(2) . 12_446 ? C(4) C(4) 3.43(3) . 16_556 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_ken70205-RhVaet _database_code_CSD 160877 _audit_creation_date 'Fri Jun 16 18:05:09 2000' _audit_creation_method 'by teXsan' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C12 H36 Cl3 N6 O12 S6 Rh2 V ' _chemical_formula_moiety '?' _chemical_formula_weight 1011.92 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3 ' _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3-x+y,1/3-x,1/3+z 2/3-x,1/3-y,1/3-z 2/3+y,1/3-x+y,1/3-z 2/3+x-y,1/3+x,1/3-z 1/3+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3-x+y,2/3-x,2/3+z 1/3-x,2/3-y,2/3-z 1/3+y,2/3-x+y,2/3-z 1/3+x-y,2/3+x,2/3-z _cell_length_a 14.517(4) _cell_length_b 14.517(4) _cell_length_c 26.680(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 4869(2) _cell_formula_units_Z 6 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 4.4 _cell_measurement_theta_max 7.4 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'cubic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.070 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.978 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.891 _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 AFC7S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 2684 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.3609 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.3609 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 34 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.43 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.5 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^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2683 _reflns_number_gt 1473 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0484 _refine_ls_wR_factor_ref 0.0703 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 1489 _refine_ls_number_parameters 164 _refine_ls_goodness_of_fit_ref 1.296 _refine_ls_weighting_scheme unit _refine_ls_shift/su_max 0.2214 _refine_diff_density_max 0.81 _refine_diff_density_min -1.62 _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 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'V' 'V' 0.300 0.529 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; '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) ; 'S' 'S' 0.125 0.123 ;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) ; 'Cl' 'Cl' 0.148 0.159 ;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 Rh(1) Rh 0.6667 0.3333 0.72702(5) 0.0249(1) Uani 1.00 d SP . . Rh(2) Rh 0.0000 0.0000 0.89421(5) 0.0308(2) Uani 1.00 d SP . . V(1) V 0.6666 0.3333 0.8333 0.0250(5) Uani 1.00 d SP . . V(2) V 0.0000 0.0000 1.0000 0.0320(5) Uani 1.00 d SP . . Cl(1) Cl 0.2453(2) 0.0827(2) 0.75419(10) 0.0476(7) Uani 1.00 d . . . S(1) S 0.6806(2) 0.2104(2) 0.77708(8) 0.0325(5) Uani 1.00 d . . . S(2) S 0.0004(3) 0.1320(2) 0.9440(1) 0.0388(7) Uani 0.83 d P . . S(3) S -0.078(1) 0.075(1) 0.9431(6) 0.031(3) Uani 0.17 d P . . O(1) O 0.2831(8) 0.0765(8) 0.8026(3) 0.074(3) Uani 1.00 d . . . O(2) O 0.2513(8) 0.1834(9) 0.7491(4) 0.090(3) Uani 1.00 d . . . O(3) O 0.3092(7) 0.0734(8) 0.7167(4) 0.081(3) Uani 1.00 d . . . O(4) O 0.1354(7) -0.0037(9) 0.7493(3) 0.076(3) Uani 1.00 d . . . N(1) N 0.5532(7) 0.2007(7) 0.6853(3) 0.044(2) Uani 1.00 d . . . N(2) N 0.1153(10) 0.1233(10) 0.8514(4) 0.050(3) Uani 0.83 d P . . N(3) N -0.150(3) -0.073(4) 0.853(2) 0.04(1) Uani 0.17 d P . . C(1) C 0.5515(9) 0.0985(8) 0.7594(4) 0.046(3) Uani 1.00 d . . . C(2) C 0.5439(9) 0.0983(8) 0.7028(4) 0.046(3) Uani 1.00 d . . . C(3) C 0.135(1) 0.235(1) 0.9272(6) 0.061(4) Uani 0.83 d P . . C(4) C 0.143(1) 0.228(1) 0.8711(6) 0.059(4) Uani 0.83 d P . . C(5) C -0.214(3) -0.028(6) 0.920(2) 0.08(1) Uani 0.17 d P . . C(6) C -0.220(4) -0.028(5) 0.872(3) 0.06(2) Uani 0.17 d P . . H(1) H 0.4858 0.1960 0.6886 0.0527 Uiso 1.00 calc . . . H(2) H 0.5738 0.2110 0.6510 0.0527 Uiso 1.00 calc . . . H(3) H 0.5460 0.0337 0.7706 0.0547 Uiso 1.00 calc . . . H(4) H 0.4962 0.1064 0.7739 0.0547 Uiso 1.00 calc . . . H(5) H 0.4774 0.0405 0.6925 0.0549 Uiso 1.00 calc . . . H(6) H 0.5998 0.0908 0.6886 0.0549 Uiso 1.00 calc . . . H(7) H 0.1777 0.1173 0.8511 0.0598 Uiso 0.83 calc P . . H(8) H 0.0895 0.1170 0.8182 0.0598 Uiso 0.83 calc P . . H(9) H -0.1355 -0.0573 0.8183 0.0469 Uiso 0.17 calc P . . H(10) H -0.1856 -0.1478 0.8577 0.0469 Uiso 0.17 calc P . . H(11) H 0.1461 0.3035 0.9363 0.0730 Uiso 0.83 calc P . . H(12) H 0.1861 0.2233 0.9434 0.0730 Uiso 0.83 calc P . . H(13) H 0.2140 0.2770 0.8615 0.0711 Uiso 0.83 calc P . . H(14) H 0.0963 0.2486 0.8561 0.0711 Uiso 0.83 calc P . . H(15) H -0.2279 -0.0968 0.9304 0.0937 Uiso 0.17 calc P . . H(16) H -0.2657 -0.0141 0.9334 0.0937 Uiso 0.17 calc P . . H(17) H -0.1947 0.0414 0.8599 0.0707 Uiso 0.17 calc P . . H(18) H -0.2917 -0.0731 0.8615 0.0707 Uiso 0.17 calc P . . 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 Rh(1) 0.0285 0.0285(4) 0.0178(5) 0.0143 0.0000 0.0000 Rh(2) 0.0344 0.0344(4) 0.0238(6) 0.0172 0.0000 0.0000 V(1) 0.0300 0.030(1) 0.015(2) 0.0150 0.0000 0.0000 V(2) 0.0345 0.035(1) 0.027(2) 0.0173 0.0000 0.0000 Cl(1) 0.036(1) 0.069(2) 0.033(1) 0.022(1) 0.000(1) -0.001(1) S(1) 0.045(1) 0.0346(10) 0.0246(10) 0.0247(8) 0.0012(9) 0.0006(9) S(2) 0.056(2) 0.037(1) 0.029(1) 0.028(1) -0.001(1) 0.001(1) S(3) 0.020(5) 0.036(6) 0.040(7) 0.017(4) -0.006(5) 0.000(6) O(1) 0.081(6) 0.087(6) 0.050(5) 0.040(4) -0.018(4) 0.002(5) O(2) 0.103(6) 0.103(6) 0.086(7) 0.068(5) -0.005(6) 0.017(6) O(3) 0.061(5) 0.102(7) 0.065(6) 0.030(5) 0.022(4) -0.022(5) O(4) 0.044(5) 0.107(7) 0.047(5) 0.014(5) -0.001(4) -0.011(5) N(1) 0.047(5) 0.059(5) 0.020(3) 0.022(4) -0.005(3) -0.005(4) N(2) 0.061(7) 0.063(7) 0.024(5) 0.030(5) 0.005(5) 0.010(5) N(3) 0.00(2) 0.03(2) 0.06(3) -0.02(2) -0.02(2) -0.01(2) C(1) 0.051(6) 0.031(5) 0.043(6) 0.011(4) -0.003(5) -0.001(4) C(2) 0.050(6) 0.035(5) 0.042(6) 0.014(4) 0.001(5) -0.009(4) C(3) 0.062(10) 0.045(8) 0.052(8) 0.008(7) 0.006(7) 0.001(7) C(4) 0.07(1) 0.049(8) 0.047(8) 0.023(7) 0.004(8) 0.014(7) C(5) -0.02(1) 0.16(4) 0.08(3) 0.03(2) 0.02(2) 0.11(3) C(6) 0.01(2) 0.06(3) 0.13(5) 0.03(1) -0.06(2) -0.06(3) #------------------------------------------------------------------------------ _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 Rh(1) S(1) 2.318(3) . . yes Rh(1) S(1) 2.318(3) . 2_655 yes Rh(1) S(1) 2.318(3) . 3_665 yes Rh(1) N(1) 2.119(8) . . yes Rh(1) N(1) 2.119(8) . 2_655 yes Rh(1) N(1) 2.119(8) . 3_665 yes Rh(2) S(2) 2.329(3) . . yes Rh(2) S(2) 2.329(3) . 2_555 yes Rh(2) S(2) 2.329(3) . 3_555 yes Rh(2) S(3) 2.32(2) . . yes Rh(2) S(3) 2.32(2) . 2_555 yes Rh(2) S(3) 2.32(2) . 3_555 yes Rh(2) N(2) 2.08(1) . . yes Rh(2) N(2) 2.08(1) . 2_555 yes Rh(2) N(2) 2.08(1) . 3_555 yes Rh(2) N(3) 2.18(4) . . yes Rh(2) N(3) 2.18(4) . 2_555 yes Rh(2) N(3) 2.18(4) . 3_555 yes V(1) S(1) 2.416(2) . . yes V(1) S(1) 2.418(2) . 18_546 yes V(1) S(1) 2.417(2) . 17_556 yes V(1) S(1) 2.417(2) . 2_655 yes V(1) S(1) 2.418(2) . 16_656 yes V(1) S(1) 2.416(2) . 3_665 yes V(2) S(2) 2.427(3) . . yes V(2) S(2) 2.427(3) . 2_555 yes V(2) S(2) 2.427(3) . 3_555 yes V(2) S(2) 2.427(3) . 4_557 yes V(2) S(2) 2.427(3) . 5_557 yes V(2) S(2) 2.427(3) . 6_557 yes V(2) S(3) 2.45(1) . . yes V(2) S(3) 2.45(1) . 2_555 yes V(2) S(3) 2.45(1) . 3_555 yes V(2) S(3) 2.45(1) . 4_557 yes V(2) S(3) 2.45(1) . 5_557 yes V(2) S(3) 2.45(1) . 6_557 yes Cl(1) O(1) 1.423(9) . . yes Cl(1) O(2) 1.43(1) . . yes Cl(1) O(3) 1.417(9) . . yes Cl(1) O(4) 1.461(9) . . yes S(1) C(1) 1.82(1) . . yes S(2) S(3) 1.02(1) . . yes S(2) C(3) 1.83(2) . . yes S(3) C(5) 1.89(5) . . yes N(1) C(2) 1.50(1) . . yes N(2) N(3) 0.83(5) . 3_555 yes N(2) C(4) 1.47(2) . . yes N(2) C(6) 1.39(6) . 3_555 yes N(3) C(4) 1.16(5) . 2_555 yes N(3) C(6) 1.54(8) . . yes C(1) C(2) 1.51(2) . . yes C(3) C(4) 1.51(2) . . yes C(3) C(5) 0.95(7) . 3_555 yes C(3) C(6) 1.76(8) . 3_555 yes C(4) C(5) 1.50(8) . 3_555 yes C(4) C(6) 0.78(6) . 3_555 yes C(5) C(6) 1.28(10) . . 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) Rh(1) S(1) 90.12(9) . 1_555 2_655 yes S(1) Rh(1) S(1) 90.12(9) . 1_555 3_665 yes S(1) Rh(1) N(1) 86.0(3) . 1_555 1_555 yes S(1) Rh(1) N(1) 88.9(3) . 1_555 2_655 yes S(1) Rh(1) N(1) 176.0(3) . 1_555 3_665 yes S(1) Rh(1) S(1) 90.12(9) . 2_655 3_665 yes S(1) Rh(1) N(1) 176.0(3) . 2_655 1_555 yes S(1) Rh(1) N(1) 86.0(3) . 2_655 2_655 yes S(1) Rh(1) N(1) 88.9(3) . 2_655 3_665 yes S(1) Rh(1) N(1) 88.9(3) . 3_665 1_555 yes S(1) Rh(1) N(1) 176.0(3) . 3_665 2_655 yes S(1) Rh(1) N(1) 86.0(3) . 3_665 3_665 yes N(1) Rh(1) N(1) 94.9(3) . 1_555 2_655 yes N(1) Rh(1) N(1) 94.9(3) . 1_555 3_665 yes N(1) Rh(1) N(1) 94.9(3) . 2_655 3_665 yes S(2) Rh(2) S(2) 90.7(1) . 1_555 2_555 yes S(2) Rh(2) S(2) 90.7(1) . 1_555 3_555 yes S(2) Rh(2) S(3) 25.3(3) . 1_555 1_555 yes S(2) Rh(2) S(3) 105.9(3) . 1_555 2_555 yes S(2) Rh(2) S(3) 70.7(3) . 1_555 3_555 yes S(2) Rh(2) N(2) 86.3(4) . 1_555 1_555 yes S(2) Rh(2) N(2) 90.4(4) . 1_555 2_555 yes S(2) Rh(2) N(2) 176.8(4) . 1_555 3_555 yes S(2) Rh(2) N(3) 106(1) . 1_555 1_555 yes S(2) Rh(2) N(3) 154(1) . 1_555 2_555 yes S(2) Rh(2) N(3) 71(1) . 1_555 3_555 yes S(2) Rh(2) S(2) 90.7(1) . 2_555 3_555 yes S(2) Rh(2) S(3) 70.7(3) . 2_555 1_555 yes S(2) Rh(2) S(3) 25.3(3) . 2_555 2_555 yes S(2) Rh(2) S(3) 105.9(3) . 2_555 3_555 yes S(2) Rh(2) N(2) 176.8(4) . 2_555 1_555 yes S(2) Rh(2) N(2) 86.3(4) . 2_555 2_555 yes S(2) Rh(2) N(2) 90.4(4) . 2_555 3_555 yes S(2) Rh(2) N(3) 71(1) . 2_555 1_555 yes S(2) Rh(2) N(3) 106(1) . 2_555 2_555 yes S(2) Rh(2) N(3) 154(1) . 2_555 3_555 yes S(2) Rh(2) S(3) 105.9(3) . 3_555 1_555 yes S(2) Rh(2) S(3) 70.7(3) . 3_555 2_555 yes S(2) Rh(2) S(3) 25.3(3) . 3_555 3_555 yes S(2) Rh(2) N(2) 90.4(4) . 3_555 1_555 yes S(2) Rh(2) N(2) 176.8(4) . 3_555 2_555 yes S(2) Rh(2) N(2) 86.3(4) . 3_555 3_555 yes S(2) Rh(2) N(3) 154(1) . 3_555 1_555 yes S(2) Rh(2) N(3) 71(1) . 3_555 2_555 yes S(2) Rh(2) N(3) 106(1) . 3_555 3_555 yes S(3) Rh(2) S(3) 91.6(5) . 1_555 2_555 yes S(3) Rh(2) S(3) 91.6(5) . 1_555 3_555 yes S(3) Rh(2) N(2) 106.1(5) . 1_555 1_555 yes S(3) Rh(2) N(2) 74.1(5) . 1_555 2_555 yes S(3) Rh(2) N(2) 157.3(5) . 1_555 3_555 yes S(3) Rh(2) N(3) 84(1) . 1_555 1_555 yes S(3) Rh(2) N(3) 175(1) . 1_555 2_555 yes S(3) Rh(2) N(3) 86(1) . 1_555 3_555 yes S(3) Rh(2) S(3) 91.6(5) . 2_555 3_555 yes S(3) Rh(2) N(2) 157.3(5) . 2_555 1_555 yes S(3) Rh(2) N(2) 106.1(5) . 2_555 2_555 yes S(3) Rh(2) N(2) 74.1(5) . 2_555 3_555 yes S(3) Rh(2) N(3) 86(1) . 2_555 1_555 yes S(3) Rh(2) N(3) 84(1) . 2_555 2_555 yes S(3) Rh(2) N(3) 175(1) . 2_555 3_555 yes S(3) Rh(2) N(2) 74.1(5) . 3_555 1_555 yes S(3) Rh(2) N(2) 157.3(5) . 3_555 2_555 yes S(3) Rh(2) N(2) 106.1(5) . 3_555 3_555 yes S(3) Rh(2) N(3) 175(1) . 3_555 1_555 yes S(3) Rh(2) N(3) 86(1) . 3_555 2_555 yes S(3) Rh(2) N(3) 84(1) . 3_555 3_555 yes N(2) Rh(2) N(2) 92.7(4) . 1_555 2_555 yes N(2) Rh(2) N(2) 92.7(4) . 1_555 3_555 yes N(2) Rh(2) N(3) 108(1) . 1_555 1_555 yes N(2) Rh(2) N(3) 76(1) . 1_555 2_555 yes N(2) Rh(2) N(3) 22(1) . 1_555 3_555 yes N(2) Rh(2) N(2) 92.7(4) . 2_555 3_555 yes N(2) Rh(2) N(3) 22(1) . 2_555 1_555 yes N(2) Rh(2) N(3) 108(1) . 2_555 2_555 yes N(2) Rh(2) N(3) 76(1) . 2_555 3_555 yes N(2) Rh(2) N(3) 76(1) . 3_555 1_555 yes N(2) Rh(2) N(3) 22(1) . 3_555 2_555 yes N(2) Rh(2) N(3) 108(1) . 3_555 3_555 yes N(3) Rh(2) N(3) 97(1) . 1_555 2_555 yes N(3) Rh(2) N(3) 97(1) . 1_555 3_555 yes N(3) Rh(2) N(3) 97(1) . 2_555 3_555 yes S(1) V(1) S(1) 94.50(8) . 1_555 18_546 yes S(1) V(1) S(1) 94.51(8) . 1_555 17_556 yes S(1) V(1) S(1) 85.53(8) . 1_555 2_655 yes S(1) V(1) S(1) 180.0 . 1_555 16_656 yes S(1) V(1) S(1) 85.53(8) . 1_555 3_665 yes S(1) V(1) S(1) 85.48(8) . 18_546 17_556 yes S(1) V(1) S(1) 94.49(8) . 18_546 2_655 yes S(1) V(1) S(1) 85.47(8) . 18_546 16_656 yes S(1) V(1) S(1) 180.0 . 18_546 3_665 yes S(1) V(1) S(1) 180.0 . 17_556 2_655 yes S(1) V(1) S(1) 85.48(8) . 17_556 16_656 yes S(1) V(1) S(1) 94.51(8) . 17_556 3_665 yes S(1) V(1) S(1) 94.48(8) . 2_655 16_656 yes S(1) V(1) S(1) 85.52(8) . 2_655 3_665 yes S(1) V(1) S(1) 94.49(8) . 16_656 3_665 yes S(2) V(2) S(2) 86.1(1) . 1_555 2_555 yes S(2) V(2) S(2) 86.1(1) . 1_555 3_555 yes S(2) V(2) S(2) 180.0 . 1_555 4_557 yes S(2) V(2) S(2) 93.9(1) . 1_555 5_557 yes S(2) V(2) S(2) 93.9(1) . 1_555 6_557 yes S(2) V(2) S(3) 24.1(3) . 1_555 1_555 yes S(2) V(2) S(3) 99.1(3) . 1_555 2_555 yes S(2) V(2) S(3) 67.0(3) . 1_555 3_555 yes S(2) V(2) S(3) 155.9(3) . 1_555 4_557 yes S(2) V(2) S(3) 80.9(3) . 1_555 5_557 yes S(2) V(2) S(3) 113.0(3) . 1_555 6_557 yes S(2) V(2) S(2) 86.1(1) . 2_555 3_555 yes S(2) V(2) S(2) 93.9(1) . 2_555 4_557 yes S(2) V(2) S(2) 180.0 . 2_555 5_557 yes S(2) V(2) S(2) 93.9(1) . 2_555 6_557 yes S(2) V(2) S(3) 67.0(3) . 2_555 1_555 yes S(2) V(2) S(3) 24.1(3) . 2_555 2_555 yes S(2) V(2) S(3) 99.1(3) . 2_555 3_555 yes S(2) V(2) S(3) 113.0(3) . 2_555 4_557 yes S(2) V(2) S(3) 155.9(3) . 2_555 5_557 yes S(2) V(2) S(3) 80.9(3) . 2_555 6_557 yes S(2) V(2) S(2) 93.9(1) . 3_555 4_557 yes S(2) V(2) S(2) 93.9(1) . 3_555 5_557 yes S(2) V(2) S(2) 180.0 . 3_555 6_557 yes S(2) V(2) S(3) 99.1(3) . 3_555 1_555 yes S(2) V(2) S(3) 67.0(3) . 3_555 2_555 yes S(2) V(2) S(3) 24.1(3) . 3_555 3_555 yes S(2) V(2) S(3) 80.9(3) . 3_555 4_557 yes S(2) V(2) S(3) 113.0(3) . 3_555 5_557 yes S(2) V(2) S(3) 155.9(3) . 3_555 6_557 yes S(2) V(2) S(2) 86.1(1) . 4_557 5_557 yes S(2) V(2) S(2) 86.1(1) . 4_557 6_557 yes S(2) V(2) S(3) 155.9(3) . 4_557 1_555 yes S(2) V(2) S(3) 80.9(3) . 4_557 2_555 yes S(2) V(2) S(3) 113.0(3) . 4_557 3_555 yes S(2) V(2) S(3) 24.1(3) . 4_557 4_557 yes S(2) V(2) S(3) 99.1(3) . 4_557 5_557 yes S(2) V(2) S(3) 67.0(3) . 4_557 6_557 yes S(2) V(2) S(2) 86.1(1) . 5_557 6_557 yes S(2) V(2) S(3) 113.0(3) . 5_557 1_555 yes S(2) V(2) S(3) 155.9(3) . 5_557 2_555 yes S(2) V(2) S(3) 80.9(3) . 5_557 3_555 yes S(2) V(2) S(3) 67.0(3) . 5_557 4_557 yes S(2) V(2) S(3) 24.1(3) . 5_557 5_557 yes S(2) V(2) S(3) 99.1(3) . 5_557 6_557 yes S(2) V(2) S(3) 80.9(3) . 6_557 1_555 yes S(2) V(2) S(3) 113.0(3) . 6_557 2_555 yes S(2) V(2) S(3) 155.9(3) . 6_557 3_555 yes S(2) V(2) S(3) 99.1(3) . 6_557 4_557 yes S(2) V(2) S(3) 67.0(3) . 6_557 5_557 yes S(2) V(2) S(3) 24.1(3) . 6_557 6_557 yes S(3) V(2) S(3) 85.6(5) . 1_555 2_555 yes S(3) V(2) S(3) 85.6(5) . 1_555 3_555 yes S(3) V(2) S(3) 180.0 . 1_555 4_557 yes S(3) V(2) S(3) 94.4(5) . 1_555 5_557 yes S(3) V(2) S(3) 94.4(5) . 1_555 6_557 yes S(3) V(2) S(3) 85.6(5) . 2_555 3_555 yes S(3) V(2) S(3) 94.4(5) . 2_555 4_557 yes S(3) V(2) S(3) 180.0 . 2_555 5_557 yes S(3) V(2) S(3) 94.4(5) . 2_555 6_557 yes S(3) V(2) S(3) 94.4(5) . 3_555 4_557 yes S(3) V(2) S(3) 94.4(5) . 3_555 5_557 yes S(3) V(2) S(3) 180.0 . 3_555 6_557 yes S(3) V(2) S(3) 85.6(5) . 4_557 5_557 yes S(3) V(2) S(3) 85.6(5) . 4_557 6_557 yes S(3) V(2) S(3) 85.6(5) . 5_557 6_557 yes O(1) Cl(1) O(2) 108.8(6) . 1_555 1_555 yes O(1) Cl(1) O(3) 110.1(7) . 1_555 1_555 yes O(1) Cl(1) O(4) 108.5(6) . 1_555 1_555 yes O(2) Cl(1) O(3) 108.9(7) . 1_555 1_555 yes O(2) Cl(1) O(4) 110.6(7) . 1_555 1_555 yes O(3) Cl(1) O(4) 110.0(6) . 1_555 1_555 yes Rh(1) S(1) V(1) 73.56(8) . 1_555 1_555 yes Rh(1) S(1) V(1) 73.59(8) . 1_555 18_546 yes Rh(1) S(1) V(1) 73.58(8) . 1_555 17_556 yes Rh(1) S(1) V(1) 73.55(8) . 1_555 2_655 yes Rh(1) S(1) V(1) 73.58(8) . 1_555 16_656 yes Rh(1) S(1) V(1) 73.55(8) . 1_555 3_665 yes Rh(1) S(1) C(1) 95.2(4) . 1_555 1_555 yes V(1) S(1) V(1) 0.0 . 1_555 18_546 yes V(1) S(1) V(1) 0.0 . 1_555 17_556 yes V(1) S(1) V(1) 0.0 . 1_555 2_655 yes V(1) S(1) V(1) 0.0 . 1_555 16_656 yes V(1) S(1) V(1) 0.0 . 1_555 3_665 yes V(1) S(1) C(1) 112.9(4) . 1_555 1_555 yes V(1) S(1) V(1) 0.0 . 18_546 17_556 yes V(1) S(1) V(1) 0.0 . 18_546 2_655 yes V(1) S(1) V(1) 0.0 . 18_546 16_656 yes V(1) S(1) V(1) 0.0 . 18_546 3_665 yes V(1) S(1) C(1) 112.9(4) . 18_546 1_555 yes V(1) S(1) V(1) 0.0 . 17_556 2_655 yes V(1) S(1) V(1) 0.0 . 17_556 16_656 yes V(1) S(1) V(1) 0.0 . 17_556 3_665 yes V(1) S(1) C(1) 112.9(4) . 17_556 1_555 yes V(1) S(1) V(1) 0.0 . 2_655 16_656 yes V(1) S(1) V(1) 0.0 . 2_655 3_665 yes V(1) S(1) C(1) 113.0(4) . 2_655 1_555 yes V(1) S(1) V(1) 0.0 . 16_656 3_665 yes V(1) S(1) C(1) 112.9(4) . 16_656 1_555 yes V(1) S(1) C(1) 112.9(4) . 3_665 1_555 yes Rh(2) S(2) V(2) 72.76(9) . 1_555 1_555 yes Rh(2) S(2) S(3) 76.9(9) . 1_555 1_555 yes Rh(2) S(2) C(3) 95.6(6) . 1_555 1_555 yes V(2) S(2) S(3) 79.2(8) . 1_555 1_555 yes V(2) S(2) C(3) 112.4(6) . 1_555 1_555 yes S(3) S(2) C(3) 164(1) . 1_555 1_555 yes Rh(2) S(3) V(2) 72.5(4) . 1_555 1_555 yes Rh(2) S(3) S(2) 77.8(9) . 1_555 1_555 yes Rh(2) S(3) C(5) 90(2) . 1_555 1_555 yes V(2) S(3) S(2) 76.7(8) . 1_555 1_555 yes V(2) S(3) C(5) 112(1) . 1_555 1_555 yes S(2) S(3) C(5) 162(2) . 1_555 1_555 yes Rh(1) N(1) C(2) 112.4(6) . 1_555 1_555 yes Rh(2) N(2) N(3) 85(3) . 1_555 3_555 yes Rh(2) N(2) C(4) 112.5(9) . 1_555 1_555 yes Rh(2) N(2) C(6) 123(3) . 1_555 3_555 yes N(3) N(2) C(4) 52(3) . 3_555 1_555 yes N(3) N(2) C(6) 83(4) . 3_555 3_555 yes C(4) N(2) C(6) 31(2) . 1_555 3_555 yes Rh(2) N(3) N(2) 71(2) . 1_555 2_555 yes Rh(2) N(3) C(4) 121(3) . 1_555 2_555 yes Rh(2) N(3) C(6) 109(3) . 1_555 1_555 yes N(2) N(3) C(4) 93(5) . 2_555 2_555 yes N(2) N(3) C(6) 63(4) . 2_555 1_555 yes C(4) N(3) C(6) 29(2) . 2_555 1_555 yes S(1) C(1) C(2) 107.5(7) . 1_555 1_555 yes N(1) C(2) C(1) 109.8(9) . 1_555 1_555 yes S(2) C(3) C(4) 105(1) . 1_555 1_555 yes S(2) C(3) C(5) 117(2) . 1_555 3_555 yes S(2) C(3) C(6) 118(1) . 1_555 3_555 yes C(4) C(3) C(5) 71(4) . 1_555 3_555 yes C(4) C(3) C(6) 26(2) . 1_555 3_555 yes C(5) C(3) C(6) 45(4) . 3_555 3_555 yes N(2) C(4) N(3) 34(2) . 1_555 3_555 yes N(2) C(4) C(3) 115(1) . 1_555 1_555 yes N(2) C(4) C(5) 94(1) . 1_555 3_555 yes N(2) C(4) C(6) 68(4) . 1_555 3_555 yes N(3) C(4) C(3) 114(2) . 3_555 1_555 yes N(3) C(4) C(5) 114(2) . 3_555 3_555 yes N(3) C(4) C(6) 103(5) . 3_555 3_555 yes C(3) C(4) C(5) 36(2) . 1_555 3_555 yes C(3) C(4) C(6) 95(6) . 1_555 3_555 yes C(5) C(4) C(6) 58(6) . 3_555 3_555 yes S(3) C(5) C(3) 116(3) . 1_555 2_555 yes S(3) C(5) C(4) 121(2) . 1_555 2_555 yes S(3) C(5) C(6) 111(3) . 1_555 1_555 yes C(3) C(5) C(4) 72(5) . 2_555 2_555 yes C(3) C(5) C(6) 102(7) . 2_555 1_555 yes C(4) C(5) C(6) 31(3) . 2_555 1_555 yes N(2) C(6) N(3) 32(2) . 2_555 1_555 yes N(2) C(6) C(3) 105(3) . 2_555 2_555 yes N(2) C(6) C(4) 79(4) . 2_555 2_555 yes N(2) C(6) C(5) 109(3) . 2_555 1_555 yes N(3) C(6) C(3) 86(3) . 1_555 2_555 yes N(3) C(6) C(4) 47(3) . 1_555 2_555 yes N(3) C(6) C(5) 105(5) . 1_555 1_555 yes C(3) C(6) C(4) 58(5) . 2_555 2_555 yes C(3) C(6) C(5) 31(3) . 2_555 1_555 yes C(4) C(6) C(5) 89(7) . 2_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 Rh(1) S(1) V(1) S(1) -137.09(4) 1_555 1_555 1_555 18_546 yes Rh(1) S(1) V(1) S(1) 137.10(4) 1_555 1_555 1_555 17_556 yes Rh(1) S(1) V(1) S(1) -42.92(4) 1_555 1_555 1_555 2_655 yes Rh(1) S(1) V(1) S(1) -153.44(5) 1_555 1_555 1_555 16_656 yes Rh(1) S(1) V(1) S(1) 42.92(4) 1_555 1_555 1_555 3_665 yes Rh(1) S(1) V(1) S(1) -137.07(4) 1_555 1_555 18_546 18_546 yes Rh(1) S(1) V(1) S(1) 137.06(4) 1_555 1_555 18_546 17_556 yes Rh(1) S(1) V(1) S(1) -42.90(4) 1_555 1_555 18_546 2_655 yes Rh(1) S(1) V(1) S(1) 10.62(3) 1_555 1_555 18_546 16_656 yes Rh(1) S(1) V(1) S(1) 42.90(4) 1_555 1_555 18_546 3_665 yes Rh(1) S(1) V(1) S(1) -137.06(4) 1_555 1_555 17_556 18_546 yes Rh(1) S(1) V(1) S(1) 137.08(4) 1_555 1_555 17_556 17_556 yes Rh(1) S(1) V(1) S(1) -42.91(4) 1_555 1_555 17_556 2_655 yes Rh(1) S(1) V(1) S(1) -31.80(2) 1_555 1_555 17_556 16_656 yes Rh(1) S(1) V(1) S(1) 42.90(4) 1_555 1_555 17_556 3_665 yes Rh(1) S(1) V(1) S(1) -137.11(4) 1_555 1_555 2_655 18_546 yes Rh(1) S(1) V(1) S(1) 137.09(4) 1_555 1_555 2_655 17_556 yes Rh(1) S(1) V(1) S(1) -42.92(4) 1_555 1_555 2_655 2_655 yes Rh(1) S(1) V(1) S(1) 148.20(2) 1_555 1_555 2_655 16_656 yes Rh(1) S(1) V(1) S(1) 42.93(4) 1_555 1_555 2_655 3_665 yes Rh(1) S(1) V(1) S(1) -137.08(4) 1_555 1_555 16_656 18_546 yes Rh(1) S(1) V(1) S(1) 137.07(4) 1_555 1_555 16_656 17_556 yes Rh(1) S(1) V(1) S(1) -42.91(4) 1_555 1_555 16_656 2_655 yes Rh(1) S(1) V(1) S(1) 26.55(5) 1_555 1_555 16_656 16_656 yes Rh(1) S(1) V(1) S(1) 42.91(4) 1_555 1_555 16_656 3_665 yes Rh(1) S(1) V(1) S(1) -137.10(4) 1_555 1_555 3_665 18_546 yes Rh(1) S(1) V(1) S(1) 137.11(4) 1_555 1_555 3_665 17_556 yes Rh(1) S(1) V(1) S(1) -42.93(4) 1_555 1_555 3_665 2_655 yes Rh(1) S(1) V(1) S(1) -169.38(3) 1_555 1_555 3_665 16_656 yes Rh(1) S(1) V(1) S(1) 42.93(4) 1_555 1_555 3_665 3_665 yes Rh(1) S(1) C(1) C(2) 48.0(9) 1_555 1_555 1_555 1_555 yes Rh(1) S(1) V(1) S(1) 42.93(4) 1_555 2_655 1_555 1_555 yes Rh(1) S(1) V(1) S(1) 137.11(4) 1_555 2_655 1_555 18_546 yes Rh(1) S(1) V(1) S(1) -169.38(3) 1_555 2_655 1_555 17_556 yes Rh(1) S(1) V(1) S(1) -137.10(4) 1_555 2_655 1_555 16_656 yes Rh(1) S(1) V(1) S(1) -42.93(4) 1_555 2_655 1_555 3_665 yes Rh(1) S(1) V(1) S(1) 42.90(4) 1_555 2_655 18_546 1_555 yes Rh(1) S(1) V(1) S(1) 137.08(4) 1_555 2_655 18_546 18_546 yes Rh(1) S(1) V(1) S(1) -31.80(2) 1_555 2_655 18_546 17_556 yes Rh(1) S(1) V(1) S(1) -137.06(4) 1_555 2_655 18_546 16_656 yes Rh(1) S(1) V(1) S(1) -42.91(4) 1_555 2_655 18_546 3_665 yes Rh(1) S(1) V(1) S(1) 42.91(4) 1_555 2_655 17_556 1_555 yes Rh(1) S(1) V(1) S(1) 137.07(4) 1_555 2_655 17_556 18_546 yes Rh(1) S(1) V(1) S(1) 26.55(5) 1_555 2_655 17_556 17_556 yes Rh(1) S(1) V(1) S(1) -137.08(4) 1_555 2_655 17_556 16_656 yes Rh(1) S(1) V(1) S(1) -42.91(4) 1_555 2_655 17_556 3_665 yes Rh(1) S(1) V(1) S(1) 42.92(4) 1_555 2_655 2_655 1_555 yes Rh(1) S(1) V(1) S(1) 137.10(4) 1_555 2_655 2_655 18_546 yes Rh(1) S(1) V(1) S(1) -153.44(5) 1_555 2_655 2_655 17_556 yes Rh(1) S(1) V(1) S(1) -137.09(4) 1_555 2_655 2_655 16_656 yes Rh(1) S(1) V(1) S(1) -42.92(4) 1_555 2_655 2_655 3_665 yes Rh(1) S(1) V(1) S(1) 42.90(4) 1_555 2_655 16_656 1_555 yes Rh(1) S(1) V(1) S(1) 137.06(4) 1_555 2_655 16_656 18_546 yes Rh(1) S(1) V(1) S(1) 10.62(3) 1_555 2_655 16_656 17_556 yes Rh(1) S(1) V(1) S(1) -137.07(4) 1_555 2_655 16_656 16_656 yes Rh(1) S(1) V(1) S(1) -42.90(4) 1_555 2_655 16_656 3_665 yes Rh(1) S(1) V(1) S(1) 42.93(4) 1_555 2_655 3_665 1_555 yes Rh(1) S(1) V(1) S(1) 137.09(4) 1_555 2_655 3_665 18_546 yes Rh(1) S(1) V(1) S(1) 148.20(2) 1_555 2_655 3_665 17_556 yes Rh(1) S(1) V(1) S(1) -137.11(4) 1_555 2_655 3_665 16_656 yes Rh(1) S(1) V(1) S(1) -42.92(4) 1_555 2_655 3_665 3_665 yes Rh(1) S(1) C(1) C(2) 48.0(9) 1_555 2_655 2_655 2_655 yes Rh(1) S(1) V(1) S(1) -42.92(4) 1_555 3_665 1_555 1_555 yes Rh(1) S(1) V(1) S(1) 148.20(2) 1_555 3_665 1_555 18_546 yes Rh(1) S(1) V(1) S(1) -137.11(4) 1_555 3_665 1_555 17_556 yes Rh(1) S(1) V(1) S(1) 42.93(4) 1_555 3_665 1_555 2_655 yes Rh(1) S(1) V(1) S(1) 137.09(4) 1_555 3_665 1_555 16_656 yes Rh(1) S(1) V(1) S(1) -42.91(4) 1_555 3_665 18_546 1_555 yes Rh(1) S(1) V(1) S(1) 26.55(5) 1_555 3_665 18_546 18_546 yes Rh(1) S(1) V(1) S(1) -137.08(4) 1_555 3_665 18_546 17_556 yes Rh(1) S(1) V(1) S(1) 42.91(4) 1_555 3_665 18_546 2_655 yes Rh(1) S(1) V(1) S(1) 137.07(4) 1_555 3_665 18_546 16_656 yes Rh(1) S(1) V(1) S(1) -42.90(4) 1_555 3_665 17_556 1_555 yes Rh(1) S(1) V(1) S(1) 10.62(3) 1_555 3_665 17_556 18_546 yes Rh(1) S(1) V(1) S(1) -137.07(4) 1_555 3_665 17_556 17_556 yes Rh(1) S(1) V(1) S(1) 42.90(4) 1_555 3_665 17_556 2_655 yes Rh(1) S(1) V(1) S(1) 137.06(4) 1_555 3_665 17_556 16_656 yes Rh(1) S(1) V(1) S(1) -42.93(4) 1_555 3_665 2_655 1_555 yes Rh(1) S(1) V(1) S(1) -169.38(3) 1_555 3_665 2_655 18_546 yes Rh(1) S(1) V(1) S(1) -137.10(4) 1_555 3_665 2_655 17_556 yes Rh(1) S(1) V(1) S(1) 42.93(4) 1_555 3_665 2_655 2_655 yes Rh(1) S(1) V(1) S(1) 137.11(4) 1_555 3_665 2_655 16_656 yes Rh(1) S(1) V(1) S(1) -42.91(4) 1_555 3_665 16_656 1_555 yes Rh(1) S(1) V(1) S(1) -31.80(2) 1_555 3_665 16_656 18_546 yes Rh(1) S(1) V(1) S(1) -137.06(4) 1_555 3_665 16_656 17_556 yes Rh(1) S(1) V(1) S(1) 42.90(4) 1_555 3_665 16_656 2_655 yes Rh(1) S(1) V(1) S(1) 137.08(4) 1_555 3_665 16_656 16_656 yes Rh(1) S(1) V(1) S(1) -42.92(4) 1_555 3_665 3_665 1_555 yes Rh(1) S(1) V(1) S(1) -153.44(5) 1_555 3_665 3_665 18_546 yes Rh(1) S(1) V(1) S(1) -137.09(4) 1_555 3_665 3_665 17_556 yes Rh(1) S(1) V(1) S(1) 42.92(4) 1_555 3_665 3_665 2_655 yes Rh(1) S(1) V(1) S(1) 137.10(4) 1_555 3_665 3_665 16_656 yes Rh(1) S(1) C(1) C(2) 48.0(9) 1_555 3_665 3_665 3_665 yes Rh(1) N(1) C(2) C(1) 38(1) 1_555 1_555 1_555 1_555 yes Rh(1) N(1) C(2) C(1) 38(1) 1_555 2_655 2_655 2_655 yes Rh(1) N(1) C(2) C(1) 38(1) 1_555 3_665 3_665 3_665 yes Rh(2) S(2) V(2) S(2) -43.18(5) 1_555 1_555 1_555 2_555 yes Rh(2) S(2) V(2) S(2) 43.18(5) 1_555 1_555 1_555 3_555 yes Rh(2) S(2) V(2) S(2) 136.82(5) 1_555 1_555 1_555 5_557 yes Rh(2) S(2) V(2) S(2) -136.82(5) 1_555 1_555 1_555 6_557 yes Rh(2) S(2) V(2) S(3) -79.5(9) 1_555 1_555 1_555 1_555 yes Rh(2) S(2) V(2) S(3) -22.8(3) 1_555 1_555 1_555 2_555 yes Rh(2) S(2) V(2) S(3) 58.4(4) 1_555 1_555 1_555 3_555 yes Rh(2) S(2) V(2) S(3) 100.5(9) 1_555 1_555 1_555 4_557 yes Rh(2) S(2) V(2) S(3) 157.2(3) 1_555 1_555 1_555 5_557 yes Rh(2) S(2) V(2) S(3) -121.6(4) 1_555 1_555 1_555 6_557 yes Rh(2) S(2) S(3) V(2) 74.6(2) 1_555 1_555 1_555 1_555 yes Rh(2) S(2) S(3) C(5) -48(8) 1_555 1_555 1_555 1_555 yes Rh(2) S(2) C(3) C(4) 44(1) 1_555 1_555 1_555 1_555 yes Rh(2) S(2) C(3) C(5) -31(5) 1_555 1_555 1_555 3_555 yes Rh(2) S(2) C(3) C(6) 19(2) 1_555 1_555 1_555 3_555 yes Rh(2) S(2) V(2) S(2) 43.18(5) 1_555 2_555 1_555 1_555 yes Rh(2) S(2) V(2) S(2) -43.18(5) 1_555 2_555 1_555 3_555 yes Rh(2) S(2) V(2) S(2) -136.82(5) 1_555 2_555 1_555 4_557 yes Rh(2) S(2) V(2) S(2) 136.82(5) 1_555 2_555 1_555 6_557 yes Rh(2) S(2) V(2) S(3) 58.4(4) 1_555 2_555 1_555 1_555 yes Rh(2) S(2) V(2) S(3) -79.5(9) 1_555 2_555 1_555 2_555 yes Rh(2) S(2) V(2) S(3) -22.8(3) 1_555 2_555 1_555 3_555 yes Rh(2) S(2) V(2) S(3) -121.6(4) 1_555 2_555 1_555 4_557 yes Rh(2) S(2) V(2) S(3) 100.5(9) 1_555 2_555 1_555 5_557 yes Rh(2) S(2) V(2) S(3) 157.2(3) 1_555 2_555 1_555 6_557 yes Rh(2) S(2) S(3) V(2) 74.6(2) 1_555 2_555 2_555 1_555 yes Rh(2) S(2) S(3) C(5) -48(8) 1_555 2_555 2_555 2_555 yes Rh(2) S(2) C(3) C(4) 44(1) 1_555 2_555 2_555 2_555 yes Rh(2) S(2) C(3) C(5) -31(5) 1_555 2_555 2_555 1_555 yes Rh(2) S(2) C(3) C(6) 19(2) 1_555 2_555 2_555 1_555 yes Rh(2) S(2) V(2) S(2) -43.18(5) 1_555 3_555 1_555 1_555 yes Rh(2) S(2) V(2) S(2) 43.18(5) 1_555 3_555 1_555 2_555 yes Rh(2) S(2) V(2) S(2) 136.82(5) 1_555 3_555 1_555 4_557 yes Rh(2) S(2) V(2) S(2) -136.82(5) 1_555 3_555 1_555 5_557 yes Rh(2) S(2) V(2) S(3) -22.8(3) 1_555 3_555 1_555 1_555 yes Rh(2) S(2) V(2) S(3) 58.4(4) 1_555 3_555 1_555 2_555 yes Rh(2) S(2) V(2) S(3) -79.5(9) 1_555 3_555 1_555 3_555 yes Rh(2) S(2) V(2) S(3) 157.2(3) 1_555 3_555 1_555 4_557 yes Rh(2) S(2) V(2) S(3) -121.6(4) 1_555 3_555 1_555 5_557 yes Rh(2) S(2) V(2) S(3) 100.5(9) 1_555 3_555 1_555 6_557 yes Rh(2) S(2) S(3) V(2) 74.6(2) 1_555 3_555 3_555 1_555 yes Rh(2) S(2) S(3) C(5) -48(8) 1_555 3_555 3_555 3_555 yes Rh(2) S(2) C(3) C(4) 44(1) 1_555 3_555 3_555 3_555 yes Rh(2) S(2) C(3) C(5) -31(5) 1_555 3_555 3_555 2_555 yes Rh(2) S(2) C(3) C(6) 19(2) 1_555 3_555 3_555 2_555 yes Rh(2) S(3) V(2) S(2) 81.2(8) 1_555 1_555 1_555 1_555 yes Rh(2) S(3) V(2) S(2) -58.9(2) 1_555 1_555 1_555 2_555 yes Rh(2) S(3) V(2) S(2) 22.9(3) 1_555 1_555 1_555 3_555 yes Rh(2) S(3) V(2) S(2) -98.8(8) 1_555 1_555 1_555 4_557 yes Rh(2) S(3) V(2) S(2) 121.1(2) 1_555 1_555 1_555 5_557 yes Rh(2) S(3) V(2) S(2) -157.1(3) 1_555 1_555 1_555 6_557 yes Rh(2) S(3) V(2) S(3) -42.9(2) 1_555 1_555 1_555 2_555 yes Rh(2) S(3) V(2) S(3) 42.9(2) 1_555 1_555 1_555 3_555 yes Rh(2) S(3) V(2) S(3) 137.1(2) 1_555 1_555 1_555 5_557 yes Rh(2) S(3) V(2) S(3) -137.1(2) 1_555 1_555 1_555 6_557 yes Rh(2) S(3) S(2) V(2) -74.6(2) 1_555 1_555 1_555 1_555 yes Rh(2) S(3) S(2) C(3) 63(3) 1_555 1_555 1_555 1_555 yes Rh(2) S(3) C(5) C(3) 61(5) 1_555 1_555 1_555 2_555 yes Rh(2) S(3) C(5) C(4) -23(4) 1_555 1_555 1_555 2_555 yes Rh(2) S(3) C(5) C(6) -56(5) 1_555 1_555 1_555 1_555 yes Rh(2) S(3) V(2) S(2) 22.9(3) 1_555 2_555 1_555 1_555 yes Rh(2) S(3) V(2) S(2) 81.2(8) 1_555 2_555 1_555 2_555 yes Rh(2) S(3) V(2) S(2) -58.9(2) 1_555 2_555 1_555 3_555 yes Rh(2) S(3) V(2) S(2) -157.1(3) 1_555 2_555 1_555 4_557 yes Rh(2) S(3) V(2) S(2) -98.8(8) 1_555 2_555 1_555 5_557 yes Rh(2) S(3) V(2) S(2) 121.1(2) 1_555 2_555 1_555 6_557 yes Rh(2) S(3) V(2) S(3) 42.9(2) 1_555 2_555 1_555 1_555 yes Rh(2) S(3) V(2) S(3) -42.9(2) 1_555 2_555 1_555 3_555 yes Rh(2) S(3) V(2) S(3) -137.1(2) 1_555 2_555 1_555 4_557 yes Rh(2) S(3) V(2) S(3) 137.1(2) 1_555 2_555 1_555 6_557 yes Rh(2) S(3) S(2) V(2) -74.6(2) 1_555 2_555 2_555 1_555 yes Rh(2) S(3) S(2) C(3) 63(3) 1_555 2_555 2_555 2_555 yes Rh(2) S(3) C(5) C(3) 61(5) 1_555 2_555 2_555 3_555 yes Rh(2) S(3) C(5) C(4) -23(4) 1_555 2_555 2_555 3_555 yes Rh(2) S(3) C(5) C(6) -56(5) 1_555 2_555 2_555 2_555 yes Rh(2) S(3) V(2) S(2) -58.9(2) 1_555 3_555 1_555 1_555 yes Rh(2) S(3) V(2) S(2) 22.9(3) 1_555 3_555 1_555 2_555 yes Rh(2) S(3) V(2) S(2) 81.2(8) 1_555 3_555 1_555 3_555 yes Rh(2) S(3) V(2) S(2) 121.1(2) 1_555 3_555 1_555 4_557 yes Rh(2) S(3) V(2) S(2) -157.1(3) 1_555 3_555 1_555 5_557 yes Rh(2) S(3) V(2) S(2) -98.8(8) 1_555 3_555 1_555 6_557 yes Rh(2) S(3) V(2) S(3) -42.9(2) 1_555 3_555 1_555 1_555 yes Rh(2) S(3) V(2) S(3) 42.9(2) 1_555 3_555 1_555 2_555 yes Rh(2) S(3) V(2) S(3) 137.1(2) 1_555 3_555 1_555 4_557 yes Rh(2) S(3) V(2) S(3) -137.1(2) 1_555 3_555 1_555 5_557 yes Rh(2) S(3) S(2) V(2) -74.6(2) 1_555 3_555 3_555 1_555 yes Rh(2) S(3) S(2) C(3) 63(3) 1_555 3_555 3_555 3_555 yes Rh(2) S(3) C(5) C(3) 61(5) 1_555 3_555 3_555 1_555 yes Rh(2) S(3) C(5) C(4) -23(4) 1_555 3_555 3_555 1_555 yes Rh(2) S(3) C(5) C(6) -56(5) 1_555 3_555 3_555 3_555 yes Rh(2) N(2) N(3) C(4) 122(2) 1_555 1_555 3_555 1_555 yes Rh(2) N(2) N(3) C(6) 123(3) 1_555 1_555 3_555 3_555 yes Rh(2) N(2) C(4) N(3) -65(4) 1_555 1_555 1_555 3_555 yes Rh(2) N(2) C(4) C(3) 31(1) 1_555 1_555 1_555 1_555 yes Rh(2) N(2) C(4) C(5) 63(2) 1_555 1_555 1_555 3_555 yes Rh(2) N(2) C(4) C(6) 117(6) 1_555 1_555 1_555 3_555 yes Rh(2) N(2) C(6) N(3) -80(4) 1_555 1_555 3_555 3_555 yes Rh(2) N(2) C(6) C(3) -26(4) 1_555 1_555 3_555 1_555 yes Rh(2) N(2) C(6) C(4) -79(5) 1_555 1_555 3_555 1_555 yes Rh(2) N(2) C(6) C(5) 7(6) 1_555 1_555 3_555 3_555 yes Rh(2) N(2) N(3) C(4) 122(2) 1_555 2_555 1_555 2_555 yes Rh(2) N(2) N(3) C(6) 123(3) 1_555 2_555 1_555 1_555 yes Rh(2) N(2) C(4) N(3) -65(4) 1_555 2_555 2_555 1_555 yes Rh(2) N(2) C(4) C(3) 31(1) 1_555 2_555 2_555 2_555 yes Rh(2) N(2) C(4) C(5) 63(2) 1_555 2_555 2_555 1_555 yes Rh(2) N(2) C(4) C(6) 117(6) 1_555 2_555 2_555 1_555 yes Rh(2) N(2) C(6) N(3) -80(4) 1_555 2_555 1_555 1_555 yes Rh(2) N(2) C(6) C(3) -26(4) 1_555 2_555 1_555 2_555 yes Rh(2) N(2) C(6) C(4) -79(5) 1_555 2_555 1_555 2_555 yes Rh(2) N(2) C(6) C(5) 7(6) 1_555 2_555 1_555 1_555 yes Rh(2) N(2) N(3) C(4) 122(2) 1_555 3_555 2_555 3_555 yes Rh(2) N(2) N(3) C(6) 123(3) 1_555 3_555 2_555 2_555 yes Rh(2) N(2) C(4) N(3) -65(4) 1_555 3_555 3_555 2_555 yes Rh(2) N(2) C(4) C(3) 31(1) 1_555 3_555 3_555 3_555 yes Rh(2) N(2) C(4) C(5) 63(2) 1_555 3_555 3_555 2_555 yes Rh(2) N(2) C(4) C(6) 117(6) 1_555 3_555 3_555 2_555 yes Rh(2) N(2) C(6) N(3) -80(4) 1_555 3_555 2_555 2_555 yes Rh(2) N(2) C(6) C(3) -26(4) 1_555 3_555 2_555 3_555 yes Rh(2) N(2) C(6) C(4) -79(5) 1_555 3_555 2_555 3_555 yes Rh(2) N(2) C(6) C(5) 7(6) 1_555 3_555 2_555 2_555 yes Rh(2) N(3) N(2) C(4) -122(2) 1_555 1_555 2_555 2_555 yes Rh(2) N(3) N(2) C(6) -123(3) 1_555 1_555 2_555 1_555 yes Rh(2) N(3) C(4) N(2) 70(3) 1_555 1_555 2_555 2_555 yes Rh(2) N(3) C(4) C(3) -29(5) 1_555 1_555 2_555 2_555 yes Rh(2) N(3) C(4) C(5) 11(5) 1_555 1_555 2_555 1_555 yes Rh(2) N(3) C(4) C(6) 72(7) 1_555 1_555 2_555 1_555 yes Rh(2) N(3) C(6) N(2) 56(3) 1_555 1_555 1_555 2_555 yes Rh(2) N(3) C(6) C(3) -70(2) 1_555 1_555 1_555 2_555 yes Rh(2) N(3) C(6) C(4) -120(5) 1_555 1_555 1_555 2_555 yes Rh(2) N(3) C(6) C(5) -45(5) 1_555 1_555 1_555 1_555 yes Rh(2) N(3) N(2) C(4) -122(2) 1_555 2_555 3_555 3_555 yes Rh(2) N(3) N(2) C(6) -123(3) 1_555 2_555 3_555 2_555 yes Rh(2) N(3) C(4) N(2) 70(3) 1_555 2_555 3_555 3_555 yes Rh(2) N(3) C(4) C(3) -29(5) 1_555 2_555 3_555 3_555 yes Rh(2) N(3) C(4) C(5) 11(5) 1_555 2_555 3_555 2_555 yes Rh(2) N(3) C(4) C(6) 72(7) 1_555 2_555 3_555 2_555 yes Rh(2) N(3) C(6) N(2) 56(3) 1_555 2_555 2_555 3_555 yes Rh(2) N(3) C(6) C(3) -70(2) 1_555 2_555 2_555 3_555 yes Rh(2) N(3) C(6) C(4) -120(5) 1_555 2_555 2_555 3_555 yes Rh(2) N(3) C(6) C(5) -45(5) 1_555 2_555 2_555 2_555 yes Rh(2) N(3) N(2) C(4) -122(2) 1_555 3_555 1_555 1_555 yes Rh(2) N(3) N(2) C(6) -123(3) 1_555 3_555 1_555 3_555 yes Rh(2) N(3) C(4) N(2) 70(3) 1_555 3_555 1_555 1_555 yes Rh(2) N(3) C(4) C(3) -29(5) 1_555 3_555 1_555 1_555 yes Rh(2) N(3) C(4) C(5) 11(5) 1_555 3_555 1_555 3_555 yes Rh(2) N(3) C(4) C(6) 72(7) 1_555 3_555 1_555 3_555 yes Rh(2) N(3) C(6) N(2) 56(3) 1_555 3_555 3_555 1_555 yes Rh(2) N(3) C(6) C(3) -70(2) 1_555 3_555 3_555 1_555 yes Rh(2) N(3) C(6) C(4) -120(5) 1_555 3_555 3_555 1_555 yes Rh(2) N(3) C(6) C(5) -45(5) 1_555 3_555 3_555 3_555 yes V(1) S(1) Rh(1) S(1) 45.06(5) 1_555 1_555 1_555 2_655 yes V(1) S(1) Rh(1) S(1) -45.05(4) 1_555 1_555 1_555 3_665 yes V(1) S(1) Rh(1) N(1) -133.9(3) 1_555 1_555 1_555 1_555 yes V(1) S(1) Rh(1) N(1) 131.1(3) 1_555 1_555 1_555 2_655 yes V(1) S(1) Rh(1) N(1) -30(3) 1_555 1_555 1_555 3_665 yes V(1) S(1) V(1) S(1) -153.47(5) 1_555 1_555 18_546 18_546 yes V(1) S(1) V(1) S(1) 120.67(3) 1_555 1_555 18_546 17_556 yes V(1) S(1) V(1) S(1) -59.29(3) 1_555 1_555 18_546 2_655 yes V(1) S(1) V(1) S(1) -5.78(3) 1_555 1_555 18_546 16_656 yes V(1) S(1) V(1) S(1) 26.51(5) 1_555 1_555 18_546 3_665 yes V(1) S(1) V(1) S(1) -128.48(3) 1_555 1_555 17_556 18_546 yes V(1) S(1) V(1) S(1) 145.67(5) 1_555 1_555 17_556 17_556 yes V(1) S(1) V(1) S(1) -34.32(5) 1_555 1_555 17_556 2_655 yes V(1) S(1) V(1) S(1) -23.21(3) 1_555 1_555 17_556 16_656 yes V(1) S(1) V(1) S(1) 51.49(3) 1_555 1_555 17_556 3_665 yes V(1) S(1) V(1) S(1) 116.97(8) 1_555 1_555 2_655 18_546 yes V(1) S(1) V(1) S(1) 31.16(5) 1_555 1_555 2_655 17_556 yes V(1) S(1) V(1) S(1) -148.84(5) 1_555 1_555 2_655 2_655 yes V(1) S(1) V(1) S(1) 42.27(6) 1_555 1_555 2_655 16_656 yes V(1) S(1) V(1) S(1) -62.99(8) 1_555 1_555 2_655 3_665 yes V(1) S(1) V(1) S(1) -163.64(8) 1_555 1_555 16_656 18_546 yes V(1) S(1) V(1) S(1) 110.52(3) 1_555 1_555 16_656 17_556 yes V(1) S(1) V(1) S(1) -69.46(3) 1_555 1_555 16_656 2_655 yes V(1) S(1) V(1) S(1) 0.0 1_555 1_555 16_656 16_656 yes V(1) S(1) V(1) S(1) 16.36(8) 1_555 1_555 16_656 3_665 yes V(1) S(1) V(1) S(1) 51.4(1) 1_555 1_555 3_665 18_546 yes V(1) S(1) V(1) S(1) -34.4(1) 1_555 1_555 3_665 17_556 yes V(1) S(1) V(1) S(1) 145.6(1) 1_555 1_555 3_665 2_655 yes V(1) S(1) V(1) S(1) 19.15(9) 1_555 1_555 3_665 16_656 yes V(1) S(1) V(1) S(1) -128.5(1) 1_555 1_555 3_665 3_665 yes V(1) S(1) C(1) C(2) 122.4(8) 1_555 1_555 1_555 1_555 yes V(1) S(1) Rh(1) S(1) 45.05(4) 1_555 18_546 16_656 17_556 yes V(1) S(1) Rh(1) S(1) -45.07(4) 1_555 18_546 16_656 16_656 yes V(1) S(1) Rh(1) N(1) 133.9(3) 1_555 18_546 16_656 18_546 yes V(1) S(1) Rh(1) N(1) 30(3) 1_555 18_546 16_656 17_556 yes V(1) S(1) Rh(1) N(1) -131.1(3) 1_555 18_546 16_656 16_656 yes V(1) S(1) V(1) S(1) 34.31(5) 1_555 18_546 18_546 1_555 yes V(1) S(1) V(1) S(1) 128.49(3) 1_555 18_546 18_546 17_556 yes V(1) S(1) V(1) S(1) -51.50(3) 1_555 18_546 18_546 2_655 yes V(1) S(1) V(1) S(1) -145.66(5) 1_555 18_546 18_546 16_656 yes V(1) S(1) V(1) S(1) -35.14(5) 1_555 18_546 18_546 3_665 yes V(1) S(1) V(1) S(1) 34.32(4) 1_555 18_546 17_556 1_555 yes V(1) S(1) V(1) S(1) 128.50(4) 1_555 18_546 17_556 17_556 yes V(1) S(1) V(1) S(1) -51.47(4) 1_555 18_546 17_556 2_655 yes V(1) S(1) V(1) S(1) -145.64(4) 1_555 18_546 17_556 16_656 yes V(1) S(1) V(1) S(1) -19.19(2) 1_555 18_546 17_556 3_665 yes V(1) S(1) V(1) S(1) -70.82(8) 1_555 18_546 2_655 1_555 yes V(1) S(1) V(1) S(1) 23.34(6) 1_555 18_546 2_655 17_556 yes V(1) S(1) V(1) S(1) -156.68(6) 1_555 18_546 2_655 2_655 yes V(1) S(1) V(1) S(1) 109.14(8) 1_555 18_546 2_655 16_656 yes V(1) S(1) V(1) S(1) 55.63(4) 1_555 18_546 2_655 3_665 yes V(1) S(1) V(1) S(1) 11.11(6) 1_555 18_546 16_656 1_555 yes V(1) S(1) V(1) S(1) 105.27(2) 1_555 18_546 16_656 17_556 yes V(1) S(1) V(1) S(1) -74.70(2) 1_555 18_546 16_656 2_655 yes V(1) S(1) V(1) S(1) -168.88(6) 1_555 18_546 16_656 16_656 yes V(1) S(1) V(1) S(1) 0.0 1_555 18_546 16_656 3_665 yes V(1) S(1) V(1) S(1) -31.14(5) 1_555 18_546 3_665 1_555 yes V(1) S(1) V(1) S(1) 63.02(8) 1_555 18_546 3_665 17_556 yes V(1) S(1) V(1) S(1) -116.99(8) 1_555 18_546 3_665 2_655 yes V(1) S(1) V(1) S(1) 148.84(5) 1_555 18_546 3_665 16_656 yes V(1) S(1) V(1) S(1) 79.38(8) 1_555 18_546 3_665 3_665 yes V(1) S(1) C(1) C(2) -122.4(8) 1_555 18_546 18_546 18_546 yes V(1) S(1) Rh(1) S(1) -45.05(4) 1_555 17_556 16_656 18_546 yes V(1) S(1) Rh(1) S(1) 45.06(5) 1_555 17_556 16_656 16_656 yes V(1) S(1) Rh(1) N(1) -131.1(3) 1_555 17_556 16_656 18_546 yes V(1) S(1) Rh(1) N(1) 133.9(3) 1_555 17_556 16_656 17_556 yes V(1) S(1) Rh(1) N(1) 30(3) 1_555 17_556 16_656 16_656 yes V(1) S(1) V(1) S(1) -51.47(4) 1_555 17_556 18_546 1_555 yes V(1) S(1) V(1) S(1) -145.66(4) 1_555 17_556 18_546 18_546 yes V(1) S(1) V(1) S(1) 23.22(2) 1_555 17_556 18_546 2_655 yes V(1) S(1) V(1) S(1) 128.49(4) 1_555 17_556 18_546 16_656 yes V(1) S(1) V(1) S(1) 34.33(4) 1_555 17_556 18_546 3_665 yes V(1) S(1) V(1) S(1) -26.52(5) 1_555 17_556 17_556 1_555 yes V(1) S(1) V(1) S(1) -120.68(2) 1_555 17_556 17_556 18_546 yes V(1) S(1) V(1) S(1) -10.16(4) 1_555 17_556 17_556 2_655 yes V(1) S(1) V(1) S(1) 153.48(5) 1_555 17_556 17_556 16_656 yes V(1) S(1) V(1) S(1) 59.30(2) 1_555 17_556 17_556 3_665 yes V(1) S(1) V(1) S(1) -51.4(1) 1_555 17_556 2_655 1_555 yes V(1) S(1) V(1) S(1) -145.6(1) 1_555 17_556 2_655 18_546 yes V(1) S(1) V(1) S(1) 144.9(1) 1_555 17_556 2_655 2_655 yes V(1) S(1) V(1) S(1) 128.6(1) 1_555 17_556 2_655 16_656 yes V(1) S(1) V(1) S(1) 34.4(1) 1_555 17_556 2_655 3_665 yes V(1) S(1) V(1) S(1) -32.28(5) 1_555 17_556 16_656 1_555 yes V(1) S(1) V(1) S(1) -126.45(4) 1_555 17_556 16_656 18_546 yes V(1) S(1) V(1) S(1) 0.0 1_555 17_556 16_656 2_655 yes V(1) S(1) V(1) S(1) 147.69(5) 1_555 17_556 16_656 16_656 yes V(1) S(1) V(1) S(1) 53.51(4) 1_555 17_556 16_656 3_665 yes V(1) S(1) V(1) S(1) 23.31(6) 1_555 17_556 3_665 1_555 yes V(1) S(1) V(1) S(1) -70.84(8) 1_555 17_556 3_665 18_546 yes V(1) S(1) V(1) S(1) -81.96(5) 1_555 17_556 3_665 2_655 yes V(1) S(1) V(1) S(1) -156.65(6) 1_555 17_556 3_665 16_656 yes V(1) S(1) V(1) S(1) 109.16(8) 1_555 17_556 3_665 3_665 yes V(1) S(1) C(1) C(2) -122.4(8) 1_555 17_556 17_556 17_556 yes V(1) S(1) Rh(1) S(1) -45.05(5) 1_555 2_655 1_555 1_555 yes V(1) S(1) Rh(1) S(1) 45.06(4) 1_555 2_655 1_555 3_665 yes V(1) S(1) Rh(1) N(1) -30(3) 1_555 2_655 1_555 1_555 yes V(1) S(1) Rh(1) N(1) -133.9(3) 1_555 2_655 1_555 2_655 yes V(1) S(1) Rh(1) N(1) 131.1(3) 1_555 2_655 1_555 3_665 yes V(1) S(1) V(1) S(1) 51.47(4) 1_555 2_655 18_546 1_555 yes V(1) S(1) V(1) S(1) 145.65(4) 1_555 2_655 18_546 18_546 yes V(1) S(1) V(1) S(1) -23.23(2) 1_555 2_655 18_546 17_556 yes V(1) S(1) V(1) S(1) -128.49(4) 1_555 2_655 18_546 16_656 yes V(1) S(1) V(1) S(1) -34.34(4) 1_555 2_655 18_546 3_665 yes V(1) S(1) V(1) S(1) 26.52(5) 1_555 2_655 17_556 1_555 yes V(1) S(1) V(1) S(1) 120.68(2) 1_555 2_655 17_556 18_546 yes V(1) S(1) V(1) S(1) 10.16(4) 1_555 2_655 17_556 17_556 yes V(1) S(1) V(1) S(1) -153.47(5) 1_555 2_655 17_556 16_656 yes V(1) S(1) V(1) S(1) -59.30(2) 1_555 2_655 17_556 3_665 yes V(1) S(1) V(1) S(1) 51.4(1) 1_555 2_655 2_655 1_555 yes V(1) S(1) V(1) S(1) 145.6(1) 1_555 2_655 2_655 18_546 yes V(1) S(1) V(1) S(1) -144.9(1) 1_555 2_655 2_655 17_556 yes V(1) S(1) V(1) S(1) -128.6(1) 1_555 2_655 2_655 16_656 yes V(1) S(1) V(1) S(1) -34.4(1) 1_555 2_655 2_655 3_665 yes V(1) S(1) V(1) S(1) 32.29(5) 1_555 2_655 16_656 1_555 yes V(1) S(1) V(1) S(1) 126.45(4) 1_555 2_655 16_656 18_546 yes V(1) S(1) V(1) S(1) 0.0 1_555 2_655 16_656 17_556 yes V(1) S(1) V(1) S(1) -147.69(5) 1_555 2_655 16_656 16_656 yes V(1) S(1) V(1) S(1) -53.52(4) 1_555 2_655 16_656 3_665 yes V(1) S(1) V(1) S(1) -23.33(6) 1_555 2_655 3_665 1_555 yes V(1) S(1) V(1) S(1) 70.83(8) 1_555 2_655 3_665 18_546 yes V(1) S(1) V(1) S(1) 81.94(5) 1_555 2_655 3_665 17_556 yes V(1) S(1) V(1) S(1) 156.63(6) 1_555 2_655 3_665 16_656 yes V(1) S(1) V(1) S(1) -109.18(8) 1_555 2_655 3_665 3_665 yes V(1) S(1) C(1) C(2) 122.4(8) 1_555 2_655 2_655 2_655 yes V(1) S(1) Rh(1) S(1) 45.06(4) 1_555 16_656 16_656 18_546 yes V(1) S(1) Rh(1) S(1) -45.05(5) 1_555 16_656 16_656 17_556 yes V(1) S(1) Rh(1) N(1) 30(3) 1_555 16_656 16_656 18_546 yes V(1) S(1) Rh(1) N(1) -131.1(3) 1_555 16_656 16_656 17_556 yes V(1) S(1) Rh(1) N(1) 133.9(3) 1_555 16_656 16_656 16_656 yes V(1) S(1) V(1) S(1) 5.77(3) 1_555 16_656 18_546 1_555 yes V(1) S(1) V(1) S(1) 153.47(5) 1_555 16_656 18_546 18_546 yes V(1) S(1) V(1) S(1) -120.68(3) 1_555 16_656 18_546 17_556 yes V(1) S(1) V(1) S(1) 59.29(3) 1_555 16_656 18_546 2_655 yes V(1) S(1) V(1) S(1) -26.51(5) 1_555 16_656 18_546 3_665 yes V(1) S(1) V(1) S(1) 23.20(3) 1_555 16_656 17_556 1_555 yes V(1) S(1) V(1) S(1) 128.46(3) 1_555 16_656 17_556 18_546 yes V(1) S(1) V(1) S(1) -145.69(5) 1_555 16_656 17_556 17_556 yes V(1) S(1) V(1) S(1) 34.31(5) 1_555 16_656 17_556 2_655 yes V(1) S(1) V(1) S(1) -51.50(3) 1_555 16_656 17_556 3_665 yes V(1) S(1) V(1) S(1) -42.27(6) 1_555 16_656 2_655 1_555 yes V(1) S(1) V(1) S(1) -116.96(8) 1_555 16_656 2_655 18_546 yes V(1) S(1) V(1) S(1) -31.15(5) 1_555 16_656 2_655 17_556 yes V(1) S(1) V(1) S(1) 148.85(5) 1_555 16_656 2_655 2_655 yes V(1) S(1) V(1) S(1) 63.00(8) 1_555 16_656 2_655 3_665 yes V(1) S(1) V(1) S(1) 0.0 1_555 16_656 16_656 1_555 yes V(1) S(1) V(1) S(1) 163.64(8) 1_555 16_656 16_656 18_546 yes V(1) S(1) V(1) S(1) -110.52(3) 1_555 16_656 16_656 17_556 yes V(1) S(1) V(1) S(1) 69.46(3) 1_555 16_656 16_656 2_655 yes V(1) S(1) V(1) S(1) -16.36(8) 1_555 16_656 16_656 3_665 yes V(1) S(1) V(1) S(1) -19.13(9) 1_555 16_656 3_665 1_555 yes V(1) S(1) V(1) S(1) -51.4(1) 1_555 16_656 3_665 18_546 yes V(1) S(1) V(1) S(1) 34.4(1) 1_555 16_656 3_665 17_556 yes V(1) S(1) V(1) S(1) -145.6(1) 1_555 16_656 3_665 2_655 yes V(1) S(1) V(1) S(1) 128.6(1) 1_555 16_656 3_665 3_665 yes V(1) S(1) Rh(1) S(1) 45.05(4) 1_555 3_665 1_555 1_555 yes V(1) S(1) Rh(1) S(1) -45.07(4) 1_555 3_665 1_555 2_655 yes V(1) S(1) Rh(1) N(1) 131.1(3) 1_555 3_665 1_555 1_555 yes V(1) S(1) Rh(1) N(1) -30(3) 1_555 3_665 1_555 2_655 yes V(1) S(1) Rh(1) N(1) -133.9(3) 1_555 3_665 1_555 3_665 yes V(1) S(1) V(1) S(1) -34.30(5) 1_555 3_665 18_546 1_555 yes V(1) S(1) V(1) S(1) 35.16(5) 1_555 3_665 18_546 18_546 yes V(1) S(1) V(1) S(1) -128.48(3) 1_555 3_665 18_546 17_556 yes V(1) S(1) V(1) S(1) 51.52(3) 1_555 3_665 18_546 2_655 yes V(1) S(1) V(1) S(1) 145.68(5) 1_555 3_665 18_546 16_656 yes V(1) S(1) V(1) S(1) -34.32(4) 1_555 3_665 17_556 1_555 yes V(1) S(1) V(1) S(1) 19.20(2) 1_555 3_665 17_556 18_546 yes V(1) S(1) V(1) S(1) -128.49(4) 1_555 3_665 17_556 17_556 yes V(1) S(1) V(1) S(1) 51.48(4) 1_555 3_665 17_556 2_655 yes V(1) S(1) V(1) S(1) 145.64(4) 1_555 3_665 17_556 16_656 yes V(1) S(1) V(1) S(1) 70.81(8) 1_555 3_665 2_655 1_555 yes V(1) S(1) V(1) S(1) -55.65(4) 1_555 3_665 2_655 18_546 yes V(1) S(1) V(1) S(1) -23.36(6) 1_555 3_665 2_655 17_556 yes V(1) S(1) V(1) S(1) 156.66(6) 1_555 3_665 2_655 2_655 yes V(1) S(1) V(1) S(1) -109.16(8) 1_555 3_665 2_655 16_656 yes V(1) S(1) V(1) S(1) -11.11(6) 1_555 3_665 16_656 1_555 yes V(1) S(1) V(1) S(1) 0.0 1_555 3_665 16_656 18_546 yes V(1) S(1) V(1) S(1) -105.26(2) 1_555 3_665 16_656 17_556 yes V(1) S(1) V(1) S(1) 74.70(2) 1_555 3_665 16_656 2_655 yes V(1) S(1) V(1) S(1) 168.88(6) 1_555 3_665 16_656 16_656 yes V(1) S(1) V(1) S(1) 31.15(5) 1_555 3_665 3_665 1_555 yes V(1) S(1) V(1) S(1) -79.37(8) 1_555 3_665 3_665 18_546 yes V(1) S(1) V(1) S(1) -63.01(8) 1_555 3_665 3_665 17_556 yes V(1) S(1) V(1) S(1) 116.99(8) 1_555 3_665 3_665 2_655 yes V(1) S(1) V(1) S(1) -148.83(5) 1_555 3_665 3_665 16_656 yes V(1) S(1) C(1) C(2) 122.4(8) 1_555 3_665 3_665 3_665 yes V(2) S(2) Rh(2) S(2) 45.34(6) 1_555 1_555 1_555 2_555 yes V(2) S(2) Rh(2) S(2) -45.34(6) 1_555 1_555 1_555 3_555 yes V(2) S(2) Rh(2) S(3) 82.5(9) 1_555 1_555 1_555 1_555 yes V(2) S(2) Rh(2) S(3) 24.8(3) 1_555 1_555 1_555 2_555 yes V(2) S(2) Rh(2) S(3) -61.2(4) 1_555 1_555 1_555 3_555 yes V(2) S(2) Rh(2) N(2) -135.7(3) 1_555 1_555 1_555 1_555 yes V(2) S(2) Rh(2) N(2) 131.6(4) 1_555 1_555 1_555 2_555 yes V(2) S(2) Rh(2) N(2) -64(5) 1_555 1_555 1_555 3_555 yes V(2) S(2) Rh(2) N(3) 115(1) 1_555 1_555 1_555 1_555 yes V(2) S(2) Rh(2) N(3) -87(3) 1_555 1_555 1_555 2_555 yes V(2) S(2) Rh(2) N(3) -152(1) 1_555 1_555 1_555 3_555 yes V(2) S(2) S(3) C(5) -123(8) 1_555 1_555 1_555 1_555 yes V(2) S(2) C(3) C(4) 118(1) 1_555 1_555 1_555 1_555 yes V(2) S(2) C(3) C(5) 41(5) 1_555 1_555 1_555 3_555 yes V(2) S(2) C(3) C(6) 93(2) 1_555 1_555 1_555 3_555 yes V(2) S(2) Rh(2) S(2) -45.34(6) 1_555 2_555 1_555 1_555 yes V(2) S(2) Rh(2) S(2) 45.34(6) 1_555 2_555 1_555 3_555 yes V(2) S(2) Rh(2) S(3) -61.2(4) 1_555 2_555 1_555 1_555 yes V(2) S(2) Rh(2) S(3) 82.5(9) 1_555 2_555 1_555 2_555 yes V(2) S(2) Rh(2) S(3) 24.8(3) 1_555 2_555 1_555 3_555 yes V(2) S(2) Rh(2) N(2) -64(5) 1_555 2_555 1_555 1_555 yes V(2) S(2) Rh(2) N(2) -135.7(3) 1_555 2_555 1_555 2_555 yes V(2) S(2) Rh(2) N(2) 131.6(4) 1_555 2_555 1_555 3_555 yes V(2) S(2) Rh(2) N(3) -152(1) 1_555 2_555 1_555 1_555 yes V(2) S(2) Rh(2) N(3) 115(1) 1_555 2_555 1_555 2_555 yes V(2) S(2) Rh(2) N(3) -87(3) 1_555 2_555 1_555 3_555 yes V(2) S(2) S(3) C(5) -123(8) 1_555 2_555 2_555 2_555 yes V(2) S(2) C(3) C(4) 118(1) 1_555 2_555 2_555 2_555 yes V(2) S(2) C(3) C(5) 41(5) 1_555 2_555 2_555 1_555 yes V(2) S(2) C(3) C(6) 93(2) 1_555 2_555 2_555 1_555 yes V(2) S(2) Rh(2) S(2) 45.34(6) 1_555 3_555 1_555 1_555 yes V(2) S(2) Rh(2) S(2) -45.34(6) 1_555 3_555 1_555 2_555 yes V(2) S(2) Rh(2) S(3) 24.8(3) 1_555 3_555 1_555 1_555 yes V(2) S(2) Rh(2) S(3) -61.2(4) 1_555 3_555 1_555 2_555 yes V(2) S(2) Rh(2) S(3) 82.5(9) 1_555 3_555 1_555 3_555 yes V(2) S(2) Rh(2) N(2) 131.6(4) 1_555 3_555 1_555 1_555 yes V(2) S(2) Rh(2) N(2) -64(5) 1_555 3_555 1_555 2_555 yes V(2) S(2) Rh(2) N(2) -135.7(3) 1_555 3_555 1_555 3_555 yes V(2) S(2) Rh(2) N(3) -87(3) 1_555 3_555 1_555 1_555 yes V(2) S(2) Rh(2) N(3) -152(1) 1_555 3_555 1_555 2_555 yes V(2) S(2) Rh(2) N(3) 115(1) 1_555 3_555 1_555 3_555 yes V(2) S(2) S(3) C(5) -123(8) 1_555 3_555 3_555 3_555 yes V(2) S(2) C(3) C(4) 118(1) 1_555 3_555 3_555 3_555 yes V(2) S(2) C(3) C(5) 41(5) 1_555 3_555 3_555 2_555 yes V(2) S(2) C(3) C(6) 93(2) 1_555 3_555 3_555 2_555 yes V(2) S(2) S(3) C(5) 123(8) 1_555 4_557 4_557 4_557 yes V(2) S(2) C(3) C(4) -118(1) 1_555 4_557 4_557 4_557 yes V(2) S(2) C(3) C(5) -41(5) 1_555 4_557 4_557 6_557 yes V(2) S(2) C(3) C(6) -93(2) 1_555 4_557 4_557 6_557 yes V(2) S(2) S(3) C(5) 123(8) 1_555 5_557 5_557 5_557 yes V(2) S(2) C(3) C(4) -118(1) 1_555 5_557 5_557 5_557 yes V(2) S(2) C(3) C(5) -41(5) 1_555 5_557 5_557 4_557 yes V(2) S(2) C(3) C(6) -93(2) 1_555 5_557 5_557 4_557 yes V(2) S(2) S(3) C(5) 123(8) 1_555 6_557 6_557 6_557 yes V(2) S(2) C(3) C(4) -118(1) 1_555 6_557 6_557 6_557 yes V(2) S(2) C(3) C(5) -41(5) 1_555 6_557 6_557 5_557 yes V(2) S(2) C(3) C(6) -93(2) 1_555 6_557 6_557 5_557 yes V(2) S(3) Rh(2) S(2) -79.7(8) 1_555 1_555 1_555 1_555 yes V(2) S(3) Rh(2) S(2) 60.5(2) 1_555 1_555 1_555 2_555 yes V(2) S(3) Rh(2) S(2) -24.6(3) 1_555 1_555 1_555 3_555 yes V(2) S(3) Rh(2) S(3) 45.8(3) 1_555 1_555 1_555 2_555 yes V(2) S(3) Rh(2) S(3) -45.8(3) 1_555 1_555 1_555 3_555 yes V(2) S(3) Rh(2) N(2) -119.7(4) 1_555 1_555 1_555 1_555 yes V(2) S(3) Rh(2) N(2) 152.1(5) 1_555 1_555 1_555 2_555 yes V(2) S(3) Rh(2) N(2) 95(1) 1_555 1_555 1_555 3_555 yes V(2) S(3) Rh(2) N(3) 132(1) 1_555 1_555 1_555 1_555 yes V(2) S(3) Rh(2) N(3) 16(21) 1_555 1_555 1_555 2_555 yes V(2) S(3) Rh(2) N(3) -130(1) 1_555 1_555 1_555 3_555 yes V(2) S(3) S(2) C(3) 137(3) 1_555 1_555 1_555 1_555 yes V(2) S(3) C(5) C(3) -9(6) 1_555 1_555 1_555 2_555 yes V(2) S(3) C(5) C(4) -94(3) 1_555 1_555 1_555 2_555 yes V(2) S(3) C(5) C(6) -127(4) 1_555 1_555 1_555 1_555 yes V(2) S(3) Rh(2) S(2) -24.6(3) 1_555 2_555 1_555 1_555 yes V(2) S(3) Rh(2) S(2) -79.7(8) 1_555 2_555 1_555 2_555 yes V(2) S(3) Rh(2) S(2) 60.5(2) 1_555 2_555 1_555 3_555 yes V(2) S(3) Rh(2) S(3) -45.8(3) 1_555 2_555 1_555 1_555 yes V(2) S(3) Rh(2) S(3) 45.8(3) 1_555 2_555 1_555 3_555 yes V(2) S(3) Rh(2) N(2) 95(1) 1_555 2_555 1_555 1_555 yes V(2) S(3) Rh(2) N(2) -119.7(4) 1_555 2_555 1_555 2_555 yes V(2) S(3) Rh(2) N(2) 152.1(5) 1_555 2_555 1_555 3_555 yes V(2) S(3) Rh(2) N(3) -130(1) 1_555 2_555 1_555 1_555 yes V(2) S(3) Rh(2) N(3) 132(1) 1_555 2_555 1_555 2_555 yes V(2) S(3) Rh(2) N(3) 16(21) 1_555 2_555 1_555 3_555 yes V(2) S(3) S(2) C(3) 137(3) 1_555 2_555 2_555 2_555 yes V(2) S(3) C(5) C(3) -9(6) 1_555 2_555 2_555 3_555 yes V(2) S(3) C(5) C(4) -94(3) 1_555 2_555 2_555 3_555 yes V(2) S(3) C(5) C(6) -127(4) 1_555 2_555 2_555 2_555 yes V(2) S(3) Rh(2) S(2) 60.5(2) 1_555 3_555 1_555 1_555 yes V(2) S(3) Rh(2) S(2) -24.6(3) 1_555 3_555 1_555 2_555 yes V(2) S(3) Rh(2) S(2) -79.7(8) 1_555 3_555 1_555 3_555 yes V(2) S(3) Rh(2) S(3) 45.8(3) 1_555 3_555 1_555 1_555 yes V(2) S(3) Rh(2) S(3) -45.8(3) 1_555 3_555 1_555 2_555 yes V(2) S(3) Rh(2) N(2) 152.1(5) 1_555 3_555 1_555 1_555 yes V(2) S(3) Rh(2) N(2) 95(1) 1_555 3_555 1_555 2_555 yes V(2) S(3) Rh(2) N(2) -119.7(4) 1_555 3_555 1_555 3_555 yes V(2) S(3) Rh(2) N(3) 16(21) 1_555 3_555 1_555 1_555 yes V(2) S(3) Rh(2) N(3) -130(1) 1_555 3_555 1_555 2_555 yes V(2) S(3) Rh(2) N(3) 132(1) 1_555 3_555 1_555 3_555 yes V(2) S(3) S(2) C(3) 137(3) 1_555 3_555 3_555 3_555 yes V(2) S(3) C(5) C(3) -9(6) 1_555 3_555 3_555 1_555 yes V(2) S(3) C(5) C(4) -94(3) 1_555 3_555 3_555 1_555 yes V(2) S(3) C(5) C(6) -127(4) 1_555 3_555 3_555 3_555 yes V(2) S(3) S(2) C(3) -137(3) 1_555 4_557 4_557 4_557 yes V(2) S(3) C(5) C(3) 9(6) 1_555 4_557 4_557 5_557 yes V(2) S(3) C(5) C(4) 94(3) 1_555 4_557 4_557 5_557 yes V(2) S(3) C(5) C(6) 127(4) 1_555 4_557 4_557 4_557 yes V(2) S(3) S(2) C(3) -137(3) 1_555 5_557 5_557 5_557 yes V(2) S(3) C(5) C(3) 9(6) 1_555 5_557 5_557 6_557 yes V(2) S(3) C(5) C(4) 94(3) 1_555 5_557 5_557 6_557 yes V(2) S(3) C(5) C(6) 127(4) 1_555 5_557 5_557 5_557 yes V(2) S(3) S(2) C(3) -137(3) 1_555 6_557 6_557 6_557 yes V(2) S(3) C(5) C(3) 9(6) 1_555 6_557 6_557 4_557 yes V(2) S(3) C(5) C(4) 94(3) 1_555 6_557 6_557 4_557 yes V(2) S(3) C(5) C(6) 127(4) 1_555 6_557 6_557 6_557 yes S(1) Rh(1) S(1) C(1) 67.4(4) 1_555 1_555 2_655 2_655 yes S(1) Rh(1) S(1) C(1) 157.5(4) 1_555 1_555 3_665 3_665 yes S(1) Rh(1) N(1) C(2) -5.6(7) 1_555 1_555 1_555 1_555 yes S(1) Rh(1) N(1) C(2) -95.8(7) 1_555 1_555 2_655 2_655 yes S(1) Rh(1) N(1) C(2) -20(4) 1_555 1_555 3_665 3_665 yes S(1) V(1) S(1) V(1) -145.67(5) 1_555 1_555 18_546 18_546 yes S(1) V(1) S(1) V(1) -145.65(4) 1_555 1_555 18_546 17_556 yes S(1) V(1) S(1) V(1) 109.16(8) 1_555 1_555 18_546 2_655 yes S(1) V(1) S(1) V(1) -168.88(6) 1_555 1_555 18_546 16_656 yes S(1) V(1) S(1) V(1) 148.85(5) 1_555 1_555 18_546 3_665 yes S(1) V(1) S(1) C(1) -48.3(4) 1_555 1_555 18_546 18_546 yes S(1) V(1) S(1) V(1) 128.49(4) 1_555 1_555 17_556 18_546 yes S(1) V(1) S(1) V(1) 153.47(5) 1_555 1_555 17_556 17_556 yes S(1) V(1) S(1) V(1) 128.6(1) 1_555 1_555 17_556 2_655 yes S(1) V(1) S(1) V(1) 147.69(5) 1_555 1_555 17_556 16_656 yes S(1) V(1) S(1) V(1) -156.68(6) 1_555 1_555 17_556 3_665 yes S(1) V(1) S(1) C(1) -134.2(4) 1_555 1_555 17_556 17_556 yes S(1) V(1) S(1) V(1) -128.50(4) 1_555 1_555 2_655 18_546 yes S(1) V(1) S(1) V(1) -153.47(5) 1_555 1_555 2_655 17_556 yes S(1) V(1) S(1) V(1) -128.5(1) 1_555 1_555 2_655 2_655 yes S(1) V(1) S(1) V(1) -147.69(5) 1_555 1_555 2_655 16_656 yes S(1) V(1) S(1) V(1) 156.66(6) 1_555 1_555 2_655 3_665 yes S(1) V(1) S(1) C(1) -45.8(4) 1_555 1_555 2_655 2_655 yes S(1) V(1) S(1) V(1) -10.16(4) 1_555 1_555 16_656 18_546 yes S(1) V(1) S(1) V(1) -35.16(5) 1_555 1_555 16_656 17_556 yes S(1) V(1) S(1) V(1) 79.38(8) 1_555 1_555 16_656 2_655 yes S(1) V(1) S(1) V(1) 0.0 1_555 1_555 16_656 16_656 yes S(1) V(1) S(1) V(1) 144.9(1) 1_555 1_555 16_656 3_665 yes S(1) V(1) S(1) C(1) 62.2(4) 1_555 1_555 16_656 16_656 yes S(1) V(1) S(1) V(1) 145.69(5) 1_555 1_555 3_665 18_546 yes S(1) V(1) S(1) V(1) 145.66(4) 1_555 1_555 3_665 17_556 yes S(1) V(1) S(1) V(1) -109.18(8) 1_555 1_555 3_665 2_655 yes S(1) V(1) S(1) V(1) 168.88(6) 1_555 1_555 3_665 16_656 yes S(1) V(1) S(1) V(1) -148.84(5) 1_555 1_555 3_665 3_665 yes S(1) V(1) S(1) C(1) -131.6(4) 1_555 1_555 3_665 3_665 yes S(1) V(1) S(1) V(1) 34.31(5) 1_555 18_546 18_546 1_555 yes S(1) V(1) S(1) V(1) -145.6(1) 1_555 18_546 18_546 17_556 yes S(1) V(1) S(1) V(1) 59.30(2) 1_555 18_546 18_546 2_655 yes S(1) V(1) S(1) V(1) 148.83(5) 1_555 18_546 18_546 16_656 yes S(1) V(1) S(1) V(1) 69.46(3) 1_555 18_546 18_546 3_665 yes S(1) V(1) S(1) C(1) -48.4(4) 1_555 18_546 18_546 18_546 yes S(1) V(1) S(1) V(1) -51.47(4) 1_555 18_546 17_556 1_555 yes S(1) V(1) S(1) V(1) -116.97(8) 1_555 18_546 17_556 17_556 yes S(1) V(1) S(1) V(1) -51.50(3) 1_555 18_546 17_556 2_655 yes S(1) V(1) S(1) V(1) -156.63(6) 1_555 18_546 17_556 16_656 yes S(1) V(1) S(1) V(1) -74.70(2) 1_555 18_546 17_556 3_665 yes S(1) V(1) S(1) C(1) -134.2(4) 1_555 18_546 17_556 17_556 yes S(1) V(1) S(1) V(1) 51.47(4) 1_555 18_546 2_655 1_555 yes S(1) V(1) S(1) V(1) 116.96(8) 1_555 18_546 2_655 17_556 yes S(1) V(1) S(1) V(1) 51.49(3) 1_555 18_546 2_655 2_655 yes S(1) V(1) S(1) V(1) 156.65(6) 1_555 18_546 2_655 16_656 yes S(1) V(1) S(1) V(1) 74.70(2) 1_555 18_546 2_655 3_665 yes S(1) V(1) S(1) C(1) -45.8(4) 1_555 18_546 2_655 2_655 yes S(1) V(1) S(1) V(1) 5.77(3) 1_555 18_546 16_656 1_555 yes S(1) V(1) S(1) V(1) 55.65(4) 1_555 18_546 16_656 17_556 yes S(1) V(1) S(1) V(1) -19.19(2) 1_555 18_546 16_656 2_655 yes S(1) V(1) S(1) V(1) -19.15(9) 1_555 18_546 16_656 16_656 yes S(1) V(1) S(1) V(1) 0.0 1_555 18_546 16_656 3_665 yes S(1) V(1) S(1) C(1) -101.9(4) 1_555 18_546 16_656 16_656 yes S(1) V(1) S(1) V(1) -34.30(5) 1_555 18_546 3_665 1_555 yes S(1) V(1) S(1) V(1) 145.6(1) 1_555 18_546 3_665 17_556 yes S(1) V(1) S(1) V(1) -59.30(2) 1_555 18_546 3_665 2_655 yes S(1) V(1) S(1) V(1) -148.84(5) 1_555 18_546 3_665 16_656 yes S(1) V(1) S(1) V(1) -69.46(3) 1_555 18_546 3_665 3_665 yes S(1) V(1) S(1) C(1) -131.6(4) 1_555 18_546 3_665 3_665 yes S(1) V(1) S(1) V(1) 34.32(4) 1_555 17_556 18_546 1_555 yes S(1) V(1) S(1) V(1) 34.4(1) 1_555 17_556 18_546 18_546 yes S(1) V(1) S(1) V(1) 53.51(4) 1_555 17_556 18_546 2_655 yes S(1) V(1) S(1) V(1) 109.16(8) 1_555 17_556 18_546 16_656 yes S(1) V(1) S(1) V(1) 59.29(2) 1_555 17_556 18_546 3_665 yes S(1) V(1) S(1) C(1) -48.4(4) 1_555 17_556 18_546 18_546 yes S(1) V(1) S(1) V(1) -26.52(5) 1_555 17_556 17_556 1_555 yes S(1) V(1) S(1) V(1) 63.01(8) 1_555 17_556 17_556 18_546 yes S(1) V(1) S(1) V(1) -16.36(8) 1_555 17_556 17_556 2_655 yes S(1) V(1) S(1) V(1) 128.6(1) 1_555 17_556 17_556 16_656 yes S(1) V(1) S(1) V(1) -51.50(3) 1_555 17_556 17_556 3_665 yes S(1) V(1) S(1) C(1) -134.2(4) 1_555 17_556 17_556 17_556 yes S(1) V(1) S(1) V(1) 26.52(5) 1_555 17_556 2_655 1_555 yes S(1) V(1) S(1) V(1) -63.02(8) 1_555 17_556 2_655 18_546 yes S(1) V(1) S(1) V(1) 16.36(8) 1_555 17_556 2_655 2_655 yes S(1) V(1) S(1) V(1) -128.6(1) 1_555 17_556 2_655 16_656 yes S(1) V(1) S(1) V(1) 51.52(3) 1_555 17_556 2_655 3_665 yes S(1) V(1) S(1) C(1) -45.8(4) 1_555 17_556 2_655 2_655 yes S(1) V(1) S(1) V(1) 23.20(3) 1_555 17_556 16_656 1_555 yes S(1) V(1) S(1) V(1) -81.94(5) 1_555 17_556 16_656 18_546 yes S(1) V(1) S(1) V(1) 0.0 1_555 17_556 16_656 2_655 yes S(1) V(1) S(1) V(1) -42.27(6) 1_555 17_556 16_656 16_656 yes S(1) V(1) S(1) V(1) 23.22(2) 1_555 17_556 16_656 3_665 yes S(1) V(1) S(1) C(1) -59.5(4) 1_555 17_556 16_656 16_656 yes S(1) V(1) S(1) V(1) -34.32(4) 1_555 17_556 3_665 1_555 yes S(1) V(1) S(1) V(1) -34.4(1) 1_555 17_556 3_665 18_546 yes S(1) V(1) S(1) V(1) -53.52(4) 1_555 17_556 3_665 2_655 yes S(1) V(1) S(1) V(1) -109.14(8) 1_555 17_556 3_665 16_656 yes S(1) V(1) S(1) V(1) -59.29(2) 1_555 17_556 3_665 3_665 yes S(1) V(1) S(1) C(1) -131.6(4) 1_555 17_556 3_665 3_665 yes S(1) V(1) S(1) V(1) -70.82(8) 1_555 2_655 18_546 1_555 yes S(1) V(1) S(1) V(1) -120.67(2) 1_555 2_655 18_546 18_546 yes S(1) V(1) S(1) V(1) -126.45(4) 1_555 2_655 18_546 17_556 yes S(1) V(1) S(1) V(1) -145.64(4) 1_555 2_655 18_546 16_656 yes S(1) V(1) S(1) V(1) -145.6(1) 1_555 2_655 18_546 3_665 yes S(1) V(1) S(1) C(1) -48.3(4) 1_555 2_655 18_546 18_546 yes S(1) V(1) S(1) V(1) -51.4(1) 1_555 2_655 17_556 1_555 yes S(1) V(1) S(1) V(1) 128.48(3) 1_555 2_655 17_556 18_546 yes S(1) V(1) S(1) V(1) 163.64(8) 1_555 2_655 17_556 17_556 yes S(1) V(1) S(1) V(1) 153.47(5) 1_555 2_655 17_556 16_656 yes S(1) V(1) S(1) V(1) -116.99(8) 1_555 2_655 17_556 3_665 yes S(1) V(1) S(1) C(1) -134.2(4) 1_555 2_655 17_556 17_556 yes S(1) V(1) S(1) V(1) 51.4(1) 1_555 2_655 2_655 1_555 yes S(1) V(1) S(1) V(1) -128.49(3) 1_555 2_655 2_655 18_546 yes S(1) V(1) S(1) V(1) -163.64(8) 1_555 2_655 2_655 17_556 yes S(1) V(1) S(1) V(1) -153.48(5) 1_555 2_655 2_655 16_656 yes S(1) V(1) S(1) V(1) 116.99(8) 1_555 2_655 2_655 3_665 yes S(1) V(1) S(1) C(1) -45.8(4) 1_555 2_655 2_655 2_655 yes S(1) V(1) S(1) V(1) -42.27(6) 1_555 2_655 16_656 1_555 yes S(1) V(1) S(1) V(1) 23.23(2) 1_555 2_655 16_656 18_546 yes S(1) V(1) S(1) V(1) 0.0 1_555 2_655 16_656 17_556 yes S(1) V(1) S(1) V(1) 23.21(3) 1_555 2_655 16_656 16_656 yes S(1) V(1) S(1) V(1) -81.96(5) 1_555 2_655 16_656 3_665 yes S(1) V(1) S(1) C(1) 120.5(4) 1_555 2_655 16_656 16_656 yes S(1) V(1) S(1) V(1) 70.81(8) 1_555 2_655 3_665 1_555 yes S(1) V(1) S(1) V(1) 120.68(2) 1_555 2_655 3_665 18_546 yes S(1) V(1) S(1) V(1) 126.45(4) 1_555 2_655 3_665 17_556 yes S(1) V(1) S(1) V(1) 145.64(4) 1_555 2_655 3_665 16_656 yes S(1) V(1) S(1) V(1) 145.6(1) 1_555 2_655 3_665 3_665 yes S(1) V(1) S(1) C(1) -131.6(4) 1_555 2_655 3_665 3_665 yes S(1) V(1) S(1) V(1) 11.11(6) 1_555 16_656 18_546 1_555 yes S(1) V(1) S(1) V(1) -31.16(5) 1_555 16_656 18_546 18_546 yes S(1) V(1) S(1) V(1) -70.83(8) 1_555 16_656 18_546 17_556 yes S(1) V(1) S(1) V(1) 34.33(4) 1_555 16_656 18_546 2_655 yes S(1) V(1) S(1) V(1) 34.31(5) 1_555 16_656 18_546 3_665 yes S(1) V(1) S(1) C(1) -48.4(4) 1_555 16_656 18_546 18_546 yes S(1) V(1) S(1) V(1) -32.28(5) 1_555 16_656 17_556 1_555 yes S(1) V(1) S(1) V(1) 23.36(6) 1_555 16_656 17_556 18_546 yes S(1) V(1) S(1) V(1) -51.4(1) 1_555 16_656 17_556 17_556 yes S(1) V(1) S(1) V(1) -26.51(5) 1_555 16_656 17_556 2_655 yes S(1) V(1) S(1) V(1) -51.47(4) 1_555 16_656 17_556 3_665 yes S(1) V(1) S(1) C(1) -134.2(4) 1_555 16_656 17_556 17_556 yes S(1) V(1) S(1) V(1) 32.29(5) 1_555 16_656 2_655 1_555 yes S(1) V(1) S(1) V(1) -23.34(6) 1_555 16_656 2_655 18_546 yes S(1) V(1) S(1) V(1) 51.4(1) 1_555 16_656 2_655 17_556 yes S(1) V(1) S(1) V(1) 26.51(5) 1_555 16_656 2_655 2_655 yes S(1) V(1) S(1) V(1) 51.48(4) 1_555 16_656 2_655 3_665 yes S(1) V(1) S(1) C(1) -45.8(4) 1_555 16_656 2_655 2_655 yes S(1) V(1) S(1) V(1) 0.0 1_555 16_656 16_656 1_555 yes S(1) V(1) S(1) V(1) 144.9(1) 1_555 16_656 16_656 18_546 yes S(1) V(1) S(1) V(1) 79.37(8) 1_555 16_656 16_656 17_556 yes S(1) V(1) S(1) V(1) -35.14(5) 1_555 16_656 16_656 2_655 yes S(1) V(1) S(1) V(1) -10.16(4) 1_555 16_656 16_656 3_665 yes S(1) V(1) S(1) C(1) -117.8(4) 1_555 16_656 16_656 16_656 yes S(1) V(1) S(1) V(1) -11.11(6) 1_555 16_656 3_665 1_555 yes S(1) V(1) S(1) V(1) 31.15(5) 1_555 16_656 3_665 18_546 yes S(1) V(1) S(1) V(1) 70.84(8) 1_555 16_656 3_665 17_556 yes S(1) V(1) S(1) V(1) -34.34(4) 1_555 16_656 3_665 2_655 yes S(1) V(1) S(1) V(1) -34.32(5) 1_555 16_656 3_665 3_665 yes S(1) V(1) S(1) C(1) -131.6(4) 1_555 16_656 3_665 3_665 yes S(1) V(1) S(1) V(1) -31.14(5) 1_555 3_665 18_546 1_555 yes S(1) V(1) S(1) V(1) -110.52(3) 1_555 3_665 18_546 18_546 yes S(1) V(1) S(1) V(1) -120.68(2) 1_555 3_665 18_546 17_556 yes S(1) V(1) S(1) V(1) 34.4(1) 1_555 3_665 18_546 2_655 yes S(1) V(1) S(1) V(1) -145.68(5) 1_555 3_665 18_546 16_656 yes S(1) V(1) S(1) C(1) -48.3(4) 1_555 3_665 18_546 18_546 yes S(1) V(1) S(1) V(1) 23.31(6) 1_555 3_665 17_556 1_555 yes S(1) V(1) S(1) V(1) 105.26(2) 1_555 3_665 17_556 18_546 yes S(1) V(1) S(1) V(1) 128.48(3) 1_555 3_665 17_556 17_556 yes S(1) V(1) S(1) V(1) 63.00(8) 1_555 3_665 17_556 2_655 yes S(1) V(1) S(1) V(1) 128.49(4) 1_555 3_665 17_556 16_656 yes S(1) V(1) S(1) C(1) -134.2(4) 1_555 3_665 17_556 17_556 yes S(1) V(1) S(1) V(1) -23.33(6) 1_555 3_665 2_655 1_555 yes S(1) V(1) S(1) V(1) -105.27(2) 1_555 3_665 2_655 18_546 yes S(1) V(1) S(1) V(1) -128.46(3) 1_555 3_665 2_655 17_556 yes S(1) V(1) S(1) V(1) -62.99(8) 1_555 3_665 2_655 2_655 yes S(1) V(1) S(1) V(1) -128.49(4) 1_555 3_665 2_655 16_656 yes S(1) V(1) S(1) C(1) -45.8(4) 1_555 3_665 2_655 2_655 yes S(1) V(1) S(1) V(1) -19.13(9) 1_555 3_665 16_656 1_555 yes S(1) V(1) S(1) V(1) 0.0 1_555 3_665 16_656 18_546 yes S(1) V(1) S(1) V(1) -19.20(2) 1_555 3_665 16_656 17_556 yes S(1) V(1) S(1) V(1) 55.63(4) 1_555 3_665 16_656 2_655 yes S(1) V(1) S(1) V(1) 5.78(3) 1_555 3_665 16_656 16_656 yes S(1) V(1) S(1) C(1) 78.1(4) 1_555 3_665 16_656 16_656 yes S(1) V(1) S(1) V(1) 31.15(5) 1_555 3_665 3_665 1_555 yes S(1) V(1) S(1) V(1) 110.52(3) 1_555 3_665 3_665 18_546 yes S(1) V(1) S(1) V(1) 120.68(2) 1_555 3_665 3_665 17_556 yes S(1) V(1) S(1) V(1) -34.4(1) 1_555 3_665 3_665 2_655 yes S(1) V(1) S(1) V(1) 145.66(5) 1_555 3_665 3_665 16_656 yes S(1) V(1) S(1) C(1) -131.6(4) 1_555 3_665 3_665 3_665 yes S(1) C(1) C(2) N(1) -60(1) 1_555 1_555 1_555 1_555 yes S(2) Rh(2) S(2) S(3) -127.9(8) 1_555 1_555 2_555 2_555 yes S(2) Rh(2) S(2) C(3) 66.4(6) 1_555 1_555 2_555 2_555 yes S(2) Rh(2) S(2) S(3) -37.2(9) 1_555 1_555 3_555 3_555 yes S(2) Rh(2) S(2) C(3) 157.1(6) 1_555 1_555 3_555 3_555 yes S(2) Rh(2) S(3) C(5) 166(2) 1_555 1_555 1_555 1_555 yes S(2) Rh(2) S(3) C(5) -138(1) 1_555 1_555 2_555 2_555 yes S(2) Rh(2) S(3) C(5) -53(1) 1_555 1_555 3_555 3_555 yes S(2) Rh(2) N(2) N(3) -45(4) 1_555 1_555 1_555 3_555 yes S(2) Rh(2) N(2) C(4) 0(1) 1_555 1_555 1_555 1_555 yes S(2) Rh(2) N(2) C(6) 34(3) 1_555 1_555 1_555 3_555 yes S(2) Rh(2) N(2) N(3) -136(4) 1_555 1_555 2_555 1_555 yes S(2) Rh(2) N(2) C(4) -89(1) 1_555 1_555 2_555 2_555 yes S(2) Rh(2) N(2) C(6) -56(3) 1_555 1_555 2_555 1_555 yes S(2) Rh(2) N(2) N(3) -26(7) 1_555 1_555 3_555 2_555 yes S(2) Rh(2) N(2) C(4) 19(6) 1_555 1_555 3_555 3_555 yes S(2) Rh(2) N(2) C(6) 53(7) 1_555 1_555 3_555 2_555 yes S(2) Rh(2) N(3) N(2) 46(4) 1_555 1_555 1_555 2_555 yes S(2) Rh(2) N(3) C(4) -36(4) 1_555 1_555 1_555 2_555 yes S(2) Rh(2) N(3) C(6) -6(4) 1_555 1_555 1_555 1_555 yes S(2) Rh(2) N(3) N(2) 176(1) 1_555 1_555 2_555 3_555 yes S(2) Rh(2) N(3) C(4) 94(5) 1_555 1_555 2_555 3_555 yes S(2) Rh(2) N(3) C(6) 124(4) 1_555 1_555 2_555 2_555 yes S(2) Rh(2) N(3) N(2) 131(4) 1_555 1_555 3_555 1_555 yes S(2) Rh(2) N(3) C(4) 48(3) 1_555 1_555 3_555 1_555 yes S(2) Rh(2) N(3) C(6) 78(4) 1_555 1_555 3_555 3_555 yes S(2) V(2) S(2) S(3) 122.7(9) 1_555 1_555 2_555 2_555 yes S(2) V(2) S(2) C(3) -45.9(6) 1_555 1_555 2_555 2_555 yes S(2) V(2) S(2) S(3) 36.3(9) 1_555 1_555 3_555 3_555 yes S(2) V(2) S(2) C(3) -132.2(6) 1_555 1_555 3_555 3_555 yes S(2) V(2) S(2) S(3) 57.3(9) 1_555 1_555 5_557 5_557 yes S(2) V(2) S(2) C(3) -134.1(6) 1_555 1_555 5_557 5_557 yes S(2) V(2) S(2) S(3) 143.7(9) 1_555 1_555 6_557 6_557 yes S(2) V(2) S(2) C(3) -47.8(6) 1_555 1_555 6_557 6_557 yes S(2) V(2) S(3) C(5) 163(2) 1_555 1_555 1_555 1_555 yes S(2) V(2) S(3) C(5) 105(2) 1_555 1_555 2_555 2_555 yes S(2) V(2) S(3) C(5) 23(2) 1_555 1_555 3_555 3_555 yes S(2) V(2) S(3) C(5) 16(2) 1_555 1_555 4_557 4_557 yes S(2) V(2) S(3) C(5) 74(2) 1_555 1_555 5_557 5_557 yes S(2) V(2) S(3) C(5) 156(2) 1_555 1_555 6_557 6_557 yes S(2) S(3) Rh(2) S(3) 125.5(5) 1_555 1_555 1_555 2_555 yes S(2) S(3) Rh(2) S(3) 33(1) 1_555 1_555 1_555 3_555 yes S(2) S(3) Rh(2) N(2) -40.0(9) 1_555 1_555 1_555 1_555 yes S(2) S(3) Rh(2) N(2) -128.2(9) 1_555 1_555 1_555 2_555 yes S(2) S(3) Rh(2) N(2) 175.4(8) 1_555 1_555 1_555 3_555 yes S(2) S(3) Rh(2) N(3) -148(1) 1_555 1_555 1_555 1_555 yes S(2) S(3) Rh(2) N(3) 96(21) 1_555 1_555 1_555 2_555 yes S(2) S(3) Rh(2) N(3) -50(1) 1_555 1_555 1_555 3_555 yes S(2) S(3) V(2) S(3) -124.1(6) 1_555 1_555 1_555 2_555 yes S(2) S(3) V(2) S(3) -38(1) 1_555 1_555 1_555 3_555 yes S(2) S(3) V(2) S(3) 55.9(6) 1_555 1_555 1_555 5_557 yes S(2) S(3) V(2) S(3) 141(1) 1_555 1_555 1_555 6_557 yes S(2) S(3) C(5) C(3) 108(6) 1_555 1_555 1_555 2_555 yes S(2) S(3) C(5) C(4) 24(11) 1_555 1_555 1_555 2_555 yes S(2) S(3) C(5) C(6) -9(12) 1_555 1_555 1_555 1_555 yes S(2) C(3) C(4) N(2) -53(1) 1_555 1_555 1_555 1_555 yes S(2) C(3) C(4) N(3) -15(3) 1_555 1_555 1_555 3_555 yes S(2) C(3) C(4) C(5) -114(2) 1_555 1_555 1_555 3_555 yes S(2) C(3) C(4) C(6) -123(3) 1_555 1_555 1_555 3_555 yes S(2) C(3) C(5) S(3) -18(6) 1_555 1_555 3_555 3_555 yes S(2) C(3) C(5) C(4) 98(2) 1_555 1_555 3_555 1_555 yes S(2) C(3) C(5) C(6) 104(3) 1_555 1_555 3_555 3_555 yes S(2) C(3) C(6) N(2) 0(4) 1_555 1_555 3_555 1_555 yes S(2) C(3) C(6) N(3) 25(3) 1_555 1_555 3_555 3_555 yes S(2) C(3) C(6) C(4) 66(3) 1_555 1_555 3_555 1_555 yes S(2) C(3) C(6) C(5) -101(4) 1_555 1_555 3_555 3_555 yes S(3) Rh(2) S(2) C(3) -165(1) 1_555 1_555 1_555 1_555 yes S(3) Rh(2) S(2) C(3) 50.5(7) 1_555 1_555 2_555 2_555 yes S(3) Rh(2) S(2) C(3) 136.5(7) 1_555 1_555 3_555 3_555 yes S(3) Rh(2) S(3) C(5) -159(1) 1_555 1_555 2_555 2_555 yes S(3) Rh(2) S(3) C(5) -67(1) 1_555 1_555 3_555 3_555 yes S(3) Rh(2) N(2) N(3) -29(4) 1_555 1_555 1_555 3_555 yes S(3) Rh(2) N(2) C(4) 16(1) 1_555 1_555 1_555 1_555 yes S(3) Rh(2) N(2) C(6) 50(3) 1_555 1_555 1_555 3_555 yes S(3) Rh(2) N(2) N(3) -116(4) 1_555 1_555 2_555 1_555 yes S(3) Rh(2) N(2) C(4) -70(1) 1_555 1_555 2_555 2_555 yes S(3) Rh(2) N(2) C(6) -36(3) 1_555 1_555 2_555 1_555 yes S(3) Rh(2) N(2) N(3) -169(4) 1_555 1_555 3_555 2_555 yes S(3) Rh(2) N(2) C(4) -122(1) 1_555 1_555 3_555 3_555 yes S(3) Rh(2) N(2) C(6) -89(3) 1_555 1_555 3_555 2_555 yes S(3) Rh(2) N(3) N(2) 59(3) 1_555 1_555 1_555 2_555 yes S(3) Rh(2) N(3) C(4) -22(4) 1_555 1_555 1_555 2_555 yes S(3) Rh(2) N(3) C(6) 7(3) 1_555 1_555 1_555 1_555 yes S(3) Rh(2) N(3) N(2) 89(20) 1_555 1_555 2_555 3_555 yes S(3) Rh(2) N(3) C(4) 7(25) 1_555 1_555 2_555 3_555 yes S(3) Rh(2) N(3) C(6) 37(23) 1_555 1_555 2_555 2_555 yes S(3) Rh(2) N(3) N(2) 151(3) 1_555 1_555 3_555 1_555 yes S(3) Rh(2) N(3) C(4) 69(4) 1_555 1_555 3_555 1_555 yes S(3) Rh(2) N(3) C(6) 99(4) 1_555 1_555 3_555 3_555 yes S(3) V(2) S(2) C(3) -168(1) 1_555 1_555 1_555 1_555 yes S(3) V(2) S(2) C(3) -30.6(7) 1_555 1_555 2_555 2_555 yes S(3) V(2) S(2) C(3) -111.8(7) 1_555 1_555 3_555 3_555 yes S(3) V(2) S(2) C(3) -11(1) 1_555 1_555 4_557 4_557 yes S(3) V(2) S(2) C(3) -149.4(7) 1_555 1_555 5_557 5_557 yes S(3) V(2) S(2) C(3) -68.2(7) 1_555 1_555 6_557 6_557 yes S(3) V(2) S(3) C(5) 125(2) 1_555 1_555 2_555 2_555 yes S(3) V(2) S(3) C(5) 39(2) 1_555 1_555 3_555 3_555 yes S(3) V(2) S(3) C(5) 54(2) 1_555 1_555 5_557 5_557 yes S(3) V(2) S(3) C(5) 140(2) 1_555 1_555 6_557 6_557 yes S(3) S(2) Rh(2) N(2) 141.8(9) 1_555 1_555 1_555 1_555 yes S(3) S(2) Rh(2) N(2) 49.1(9) 1_555 1_555 1_555 2_555 yes S(3) S(2) Rh(2) N(2) -146(5) 1_555 1_555 1_555 3_555 yes S(3) S(2) Rh(2) N(3) 33(1) 1_555 1_555 1_555 1_555 yes S(3) S(2) Rh(2) N(3) -170(3) 1_555 1_555 1_555 2_555 yes S(3) S(2) Rh(2) N(3) 125(1) 1_555 1_555 1_555 3_555 yes S(3) S(2) C(3) C(4) -16(4) 1_555 1_555 1_555 1_555 yes S(3) S(2) C(3) C(5) -92(6) 1_555 1_555 1_555 3_555 yes S(3) S(2) C(3) C(6) -41(4) 1_555 1_555 1_555 3_555 yes S(3) C(5) C(3) C(4) -117(4) 1_555 1_555 2_555 2_555 yes S(3) C(5) C(3) C(6) -122(6) 1_555 1_555 2_555 1_555 yes S(3) C(5) C(4) N(2) -17(4) 1_555 1_555 2_555 2_555 yes S(3) C(5) C(4) N(3) 11(6) 1_555 1_555 2_555 1_555 yes S(3) C(5) C(4) C(3) 110(5) 1_555 1_555 2_555 2_555 yes S(3) C(5) C(4) C(6) -79(5) 1_555 1_555 2_555 1_555 yes S(3) C(5) C(6) N(2) 36(6) 1_555 1_555 1_555 2_555 yes S(3) C(5) C(6) N(3) 70(5) 1_555 1_555 1_555 1_555 yes S(3) C(5) C(6) C(3) 125(6) 1_555 1_555 1_555 2_555 yes S(3) C(5) C(6) C(4) 115(5) 1_555 1_555 1_555 2_555 yes N(1) Rh(1) S(1) C(1) -21.5(5) 1_555 1_555 1_555 1_555 yes N(1) Rh(1) S(1) C(1) 82(3) 1_555 1_555 2_655 2_655 yes N(1) Rh(1) S(1) C(1) -116.5(5) 1_555 1_555 3_665 3_665 yes N(1) Rh(1) N(1) C(2) 178.3(7) 1_555 1_555 2_655 2_655 yes N(1) Rh(1) N(1) C(2) 82.9(9) 1_555 1_555 3_665 3_665 yes N(2) Rh(2) S(2) C(3) -24.0(7) 1_555 1_555 1_555 1_555 yes N(2) Rh(2) S(2) C(3) 47(5) 1_555 1_555 2_555 2_555 yes N(2) Rh(2) S(2) C(3) -116.7(7) 1_555 1_555 3_555 3_555 yes N(2) Rh(2) S(3) C(5) 126(1) 1_555 1_555 1_555 1_555 yes N(2) Rh(2) S(3) C(5) -17(2) 1_555 1_555 2_555 2_555 yes N(2) Rh(2) S(3) C(5) 38(1) 1_555 1_555 3_555 3_555 yes N(2) Rh(2) N(2) N(3) 137(4) 1_555 1_555 2_555 1_555 yes N(2) Rh(2) N(2) C(4) -176(1) 1_555 1_555 2_555 2_555 yes N(2) Rh(2) N(2) C(6) -142(3) 1_555 1_555 2_555 1_555 yes N(2) Rh(2) N(2) N(3) 44(4) 1_555 1_555 3_555 2_555 yes N(2) Rh(2) N(2) C(4) 91(1) 1_555 1_555 3_555 3_555 yes N(2) Rh(2) N(2) C(6) 124(3) 1_555 1_555 3_555 2_555 yes N(2) Rh(2) N(3) C(4) -127(4) 1_555 1_555 1_555 2_555 yes N(2) Rh(2) N(3) C(6) -97(4) 1_555 1_555 1_555 1_555 yes N(2) Rh(2) N(3) C(4) 143(4) 1_555 1_555 2_555 3_555 yes N(2) Rh(2) N(3) C(6) 173(4) 1_555 1_555 2_555 2_555 yes N(2) Rh(2) N(3) C(4) -82(5) 1_555 1_555 3_555 1_555 yes N(2) Rh(2) N(3) C(6) -52(4) 1_555 1_555 3_555 3_555 yes N(2) N(3) Rh(2) N(3) -123(2) 1_555 3_555 1_555 1_555 yes N(2) N(3) Rh(2) N(3) -25(4) 1_555 3_555 1_555 2_555 yes N(2) N(3) C(4) C(3) -100(4) 1_555 3_555 1_555 1_555 yes N(2) N(3) C(4) C(5) -59(5) 1_555 3_555 1_555 3_555 yes N(2) N(3) C(4) C(6) 2(7) 1_555 3_555 1_555 3_555 yes N(2) N(3) C(6) C(3) -127(4) 1_555 3_555 3_555 1_555 yes N(2) N(3) C(6) C(4) -177(8) 1_555 3_555 3_555 1_555 yes N(2) N(3) C(6) C(5) -102(5) 1_555 3_555 3_555 3_555 yes N(2) C(4) N(3) C(6) -2(7) 1_555 1_555 3_555 3_555 yes N(2) C(4) C(3) C(5) 60(2) 1_555 1_555 1_555 3_555 yes N(2) C(4) C(3) C(6) 69(3) 1_555 1_555 1_555 3_555 yes N(2) C(4) C(5) C(3) -128(2) 1_555 1_555 3_555 1_555 yes N(2) C(4) C(5) C(6) 61(4) 1_555 1_555 3_555 3_555 yes N(2) C(4) C(6) N(3) 1(4) 1_555 1_555 3_555 3_555 yes N(2) C(4) C(6) C(3) -115(2) 1_555 1_555 3_555 1_555 yes N(2) C(4) C(6) C(5) -109(3) 1_555 1_555 3_555 3_555 yes N(2) C(6) N(3) C(4) 177(8) 1_555 3_555 3_555 1_555 yes N(2) C(6) C(3) C(4) -66(4) 1_555 3_555 1_555 1_555 yes N(2) C(6) C(3) C(5) 101(4) 1_555 3_555 1_555 3_555 yes N(2) C(6) C(4) N(3) -1(4) 1_555 3_555 1_555 3_555 yes N(2) C(6) C(4) C(3) 115(2) 1_555 3_555 1_555 1_555 yes N(2) C(6) C(4) C(5) 109(3) 1_555 3_555 1_555 3_555 yes N(2) C(6) C(5) C(3) -88(4) 1_555 3_555 3_555 1_555 yes N(2) C(6) C(5) C(4) -78(5) 1_555 3_555 3_555 1_555 yes N(3) Rh(2) S(2) C(3) -132(1) 1_555 1_555 1_555 1_555 yes N(3) Rh(2) S(2) C(3) -40(1) 1_555 1_555 2_555 2_555 yes N(3) Rh(2) S(2) C(3) 24(3) 1_555 1_555 3_555 3_555 yes N(3) Rh(2) S(3) C(5) 18(2) 1_555 1_555 1_555 1_555 yes N(3) Rh(2) S(3) C(5) 115(2) 1_555 1_555 2_555 2_555 yes N(3) Rh(2) S(3) C(5) -97(21) 1_555 1_555 3_555 3_555 yes N(3) Rh(2) N(2) C(4) 106(2) 1_555 1_555 1_555 1_555 yes N(3) Rh(2) N(2) C(6) 140(3) 1_555 1_555 1_555 3_555 yes N(3) Rh(2) N(2) C(4) 46(4) 1_555 1_555 2_555 2_555 yes N(3) Rh(2) N(2) C(6) 79(5) 1_555 1_555 2_555 1_555 yes N(3) Rh(2) N(2) C(4) -160(1) 1_555 1_555 3_555 3_555 yes N(3) Rh(2) N(2) C(6) -126(3) 1_555 1_555 3_555 2_555 yes N(3) Rh(2) N(3) C(4) -108(5) 1_555 1_555 2_555 3_555 yes N(3) Rh(2) N(3) C(6) -78(5) 1_555 1_555 2_555 2_555 yes N(3) Rh(2) N(3) C(4) 153(5) 1_555 1_555 3_555 1_555 yes N(3) Rh(2) N(3) C(6) -176(4) 1_555 1_555 3_555 3_555 yes N(3) N(2) C(4) C(3) 96(4) 1_555 2_555 2_555 2_555 yes N(3) N(2) C(4) C(5) 128(5) 1_555 2_555 2_555 1_555 yes N(3) N(2) C(4) C(6) -177(7) 1_555 2_555 2_555 1_555 yes N(3) N(2) C(6) C(3) 54(4) 1_555 2_555 1_555 2_555 yes N(3) N(2) C(6) C(4) 1(6) 1_555 2_555 1_555 2_555 yes N(3) N(2) C(6) C(5) 88(6) 1_555 2_555 1_555 1_555 yes N(3) C(4) N(2) C(6) 177(7) 1_555 2_555 2_555 1_555 yes N(3) C(4) C(3) C(5) 98(4) 1_555 2_555 2_555 1_555 yes N(3) C(4) C(3) C(6) 107(5) 1_555 2_555 2_555 1_555 yes N(3) C(4) C(5) C(3) -99(3) 1_555 2_555 1_555 2_555 yes N(3) C(4) C(5) C(6) 91(5) 1_555 2_555 1_555 1_555 yes N(3) C(4) C(6) C(3) -117(3) 1_555 2_555 1_555 2_555 yes N(3) C(4) C(6) C(5) -110(4) 1_555 2_555 1_555 1_555 yes N(3) C(6) N(2) C(4) -1(6) 1_555 1_555 2_555 2_555 yes N(3) C(6) C(3) C(4) -41(3) 1_555 1_555 2_555 2_555 yes N(3) C(6) C(3) C(5) 127(4) 1_555 1_555 2_555 1_555 yes N(3) C(6) C(4) C(3) 117(3) 1_555 1_555 2_555 2_555 yes N(3) C(6) C(4) C(5) 110(4) 1_555 1_555 2_555 1_555 yes N(3) C(6) C(5) C(3) -55(4) 1_555 1_555 1_555 2_555 yes N(3) C(6) C(5) C(4) -45(3) 1_555 1_555 1_555 2_555 yes C(3) S(2) S(3) C(5) 14(10) 1_555 1_555 1_555 1_555 yes C(3) C(4) N(2) C(6) -85(6) 1_555 1_555 1_555 3_555 yes C(3) C(4) N(3) C(6) -102(6) 1_555 1_555 3_555 3_555 yes C(3) C(4) C(5) C(6) -169(5) 1_555 1_555 3_555 3_555 yes C(3) C(4) C(6) C(5) 6(3) 1_555 1_555 3_555 3_555 yes C(3) C(5) C(4) C(6) 169(5) 1_555 3_555 1_555 3_555 yes C(3) C(5) C(6) C(4) -10(5) 1_555 3_555 3_555 1_555 yes C(3) C(6) N(2) C(4) 52(4) 1_555 3_555 1_555 1_555 yes C(3) C(6) N(3) C(4) 49(5) 1_555 3_555 3_555 1_555 yes C(3) C(6) C(4) C(5) -6(3) 1_555 3_555 1_555 3_555 yes C(3) C(6) C(5) C(4) 10(5) 1_555 3_555 3_555 1_555 yes C(4) N(2) N(3) C(6) 1(4) 1_555 1_555 3_555 3_555 yes C(4) N(2) C(6) C(5) 86(7) 1_555 1_555 3_555 3_555 yes C(4) N(3) N(2) C(6) -1(4) 1_555 3_555 1_555 3_555 yes C(4) N(3) C(6) C(5) 75(7) 1_555 3_555 3_555 3_555 yes C(4) C(3) C(5) C(6) 5(2) 1_555 1_555 3_555 3_555 yes C(4) C(3) C(6) C(5) -168(6) 1_555 1_555 3_555 3_555 yes C(4) C(5) C(3) C(6) -5(2) 1_555 3_555 1_555 3_555 yes C(4) C(6) C(3) C(5) 168(6) 1_555 3_555 1_555 3_555 yes C(5) C(3) C(4) C(6) -8(4) 1_555 2_555 2_555 1_555 yes C(5) C(4) N(2) C(6) -54(6) 1_555 2_555 2_555 1_555 yes C(5) C(4) N(3) C(6) -61(6) 1_555 2_555 1_555 1_555 yes C(5) C(4) C(3) C(6) 8(4) 1_555 2_555 2_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 Cl(1) N(2) 3.43(1) . . ? Cl(1) N(3) 3.58(6) . 2_555 ? S(1) O(2) 3.58(1) . 2_655 ? S(3) C(2) 3.55(2) . 18_446 ? O(1) N(3) 3.04(6) . 2_555 ? O(1) N(2) 3.12(2) . . ? O(1) C(6) 3.35(5) . 17_546 ? O(1) C(1) 3.48(1) . 17_556 ? O(1) C(6) 3.50(7) . 3_555 ? O(1) C(4) 3.55(2) . 3_555 ? O(2) N(1) 3.22(1) . 10_556 ? O(2) N(2) 3.22(2) . . ? O(2) O(4) 3.32(1) . 2_555 ? O(2) C(6) 3.49(8) . 3_555 ? O(3) N(1) 3.18(1) . . ? O(3) C(2) 3.26(2) . . ? O(3) C(5) 3.28(5) . 17_546 ? O(3) C(1) 3.54(2) . . ? O(3) C(3) 3.58(2) . 18_546 ? O(4) N(3) 2.94(6) . 2_555 ? O(4) N(1) 3.16(1) . 12_446 ? O(4) N(2) 3.24(1) . 3_555 ? O(4) N(2) 3.38(2) . . ? O(4) O(4) 3.45(2) . 2_555 ? O(4) O(4) 3.45(2) . 3_555 ? O(4) N(1) 3.46(1) . 10_556 ? O(4) C(2) 3.54(1) . 12_446 ? C(1) C(5) 3.59(8) . 17_546 ? C(4) C(4) 3.42(3) . 16_556 ? #------------------------------------------------------------------------------