#------------------------------------------------------------------------------ #$Date: 2022-03-29 11:41:13 +0300 (Tue, 29 Mar 2022) $ #$Revision: 274080 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/49/8104926.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8104926 loop_ _publ_author_name 'Elmakki, Mohammed A.' 'Alexander, Orbett T.' 'Venter, Johan A.' 'Roodt, Andreas' _publ_section_title ; Crystal structure of carbonyl(2-methylquinolin-8-olato-\k2 N,O)(triphenylarsine-\kAs)rhodium(I), C29H23AsNO2Rh ; _journal_issue 1 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 215 _journal_page_last 217 _journal_paper_doi 10.1515/ncrs-2020-0494 _journal_volume 236 _journal_year 2021 _chemical_formula_moiety 'C29 H23 As N O2 Rh' _chemical_formula_sum 'C29 H23 As N O2 Rh' _chemical_formula_weight 595.31 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 99.748(6) _cell_angle_beta 91.330(7) _cell_angle_gamma 114.197(6) _cell_formula_units_Z 2 _cell_length_a 9.2778(18) _cell_length_b 9.8274(16) _cell_length_c 14.444(3) _cell_measurement_reflns_used 4206 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 28.16 _cell_measurement_theta_min 2.55 _cell_volume 1177.6(4) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2017/1 (Sheldrick, 2015)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1045 _diffrn_reflns_av_unetI/netI 0.0962 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 24079 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.419 _diffrn_reflns_theta_min 2.552 _diffrn_source_current 20.0 _diffrn_source_power 1.0 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.147 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6304 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0921 before and 0.0741 after correction. The Ratio of minimum to maximum transmission is 0.8454. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.679 _exptl_crystal_description cube _exptl_crystal_F_000 596 _exptl_crystal_size_max 0.103 _exptl_crystal_size_mid 0.039 _exptl_crystal_size_min 0.035 _refine_diff_density_max 0.846 _refine_diff_density_min -1.274 _refine_diff_density_rms 0.148 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 308 _refine_ls_number_reflns 5879 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0998 _refine_ls_R_factor_gt 0.0552 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+2.5254P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0872 _refine_ls_wR_factor_ref 0.1005 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3978 _reflns_number_total 5879 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file suppl_j_ncrs-2020-0494_suppl.cif _cod_data_source_block q1_19pma1_0m _cod_database_code 8104926 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.929 _shelx_estimated_absorpt_t_min 0.809 _shelx_res_file ; TITL shelxt_a.res in P-1 q1_19pma1_0m.res created by SHELXL-2017/1 at 21:08:08 on 27-Sep-2020 CELL 0.71073 9.2778 9.8274 14.4438 99.748 91.33 114.197 ZERR 2 0.0018 0.0016 0.0026 0.006 0.007 0.006 LATT 1 SFAC C H As N O Rh UNIT 58 46 2 2 4 2 L.S. 10 PLAN 10 SIZE 0.035 0.039 0.103 TEMP -173.15 CONF BOND LIST 6 fmap 2 acta MORE -1 BOND $H MERG 2 REM REM REM WGHT 0.013200 2.525400 FVAR 0.12916 RH1 6 0.249603 0.696309 0.198485 11.00000 0.02618 0.02154 = 0.02116 0.00410 -0.00099 0.01128 AS1 3 0.365525 0.625522 0.317873 11.00000 0.01919 0.01942 = 0.02187 0.00481 0.00032 0.00689 O1 5 0.039889 0.527971 0.217362 11.00000 0.02625 0.03173 = 0.03910 0.01221 -0.00602 0.00827 O2 5 0.561107 0.944076 0.187976 11.00000 0.04281 0.04405 = 0.06729 0.02589 -0.00107 0.00221 N1 4 0.095731 0.715532 0.095998 11.00000 0.04289 0.02762 = 0.02330 0.00631 0.00421 0.01849 C1 1 -0.078587 0.504302 0.155552 11.00000 0.02970 0.03024 = 0.03428 -0.00314 -0.00511 0.01808 C2 1 -0.229102 0.390451 0.153481 11.00000 0.03296 0.03721 = 0.05006 -0.00192 -0.00399 0.01645 AFIX 43 H2 2 -0.248801 0.323930 0.197003 11.00000 -1.20000 AFIX 0 C3 1 -0.352478 0.371652 0.088561 11.00000 0.03133 0.05057 = 0.05431 -0.01716 -0.00801 0.02033 AFIX 43 H3 2 -0.455064 0.292999 0.089057 11.00000 -1.20000 AFIX 0 C4 1 -0.329367 0.462681 0.025077 11.00000 0.04097 0.07339 = 0.03718 -0.01643 -0.01087 0.04147 AFIX 43 H4 2 -0.414204 0.445224 -0.020111 11.00000 -1.20000 AFIX 0 C5 1 -0.179702 0.583661 0.025570 11.00000 0.04580 0.05350 = 0.02166 -0.00805 -0.00484 0.03895 C6 1 -0.054069 0.603192 0.090342 11.00000 0.03271 0.03729 = 0.02536 -0.00549 -0.00074 0.02279 C7 1 -0.143886 0.686793 -0.035472 11.00000 0.06932 0.08558 = 0.02239 -0.00200 -0.00897 0.06057 AFIX 43 H7 2 -0.224077 0.676139 -0.081852 11.00000 -1.20000 AFIX 0 C8 1 0.004239 0.802778 -0.029839 11.00000 0.06826 0.05797 = 0.02499 0.01099 -0.00321 0.04582 AFIX 43 H8 2 0.025638 0.874419 -0.070091 11.00000 -1.20000 AFIX 0 C9 1 0.125535 0.814508 0.037059 11.00000 0.06623 0.04166 = 0.01931 0.00693 0.00502 0.03718 C10 1 0.286526 0.940536 0.039354 11.00000 0.06688 0.04462 = 0.03287 0.01637 0.00315 0.02536 AFIX 137 H10A 2 0.318792 1.003979 0.102864 11.00000 -1.50000 H10B 2 0.283186 1.002740 -0.006292 11.00000 -1.50000 H10C 2 0.363170 0.897533 0.022996 11.00000 -1.50000 AFIX 0 C11 1 0.439275 0.846958 0.190022 11.00000 0.03984 0.03124 = 0.03683 0.00924 -0.00481 0.01430 C12 1 0.593360 0.711940 0.348132 11.00000 0.01901 0.01655 = 0.02600 0.00302 -0.00028 0.00275 C13 1 0.690184 0.725543 0.275905 11.00000 0.02582 0.02228 = 0.02705 -0.00134 -0.00021 0.00531 AFIX 43 H13 2 0.645494 0.698478 0.212034 11.00000 -1.20000 AFIX 0 C14 1 0.853354 0.779001 0.296986 11.00000 0.02818 0.02084 = 0.04822 0.00426 0.01119 0.00822 AFIX 43 H14 2 0.919786 0.788502 0.247169 11.00000 -1.20000 AFIX 0 C15 1 0.919388 0.818080 0.388598 11.00000 0.01779 0.02672 = 0.05594 0.00506 0.00085 0.00682 AFIX 43 H15 2 1.031004 0.855036 0.402668 11.00000 -1.20000 AFIX 0 C16 1 0.822035 0.803115 0.459875 11.00000 0.03203 0.02183 = 0.03408 0.00795 -0.00610 0.00641 AFIX 43 H16 2 0.867261 0.829268 0.523585 11.00000 -1.20000 AFIX 0 C17 1 0.659777 0.750854 0.440910 11.00000 0.02963 0.02064 = 0.03144 0.00648 0.00176 0.00883 AFIX 43 H17 2 0.594162 0.741652 0.491130 11.00000 -1.20000 AFIX 0 C18 1 0.315397 0.408626 0.301150 11.00000 0.02390 0.01967 = 0.01994 0.00655 0.00539 0.00829 C19 1 0.432039 0.359156 0.313909 11.00000 0.02399 0.02521 = 0.04369 0.00637 0.00319 0.01015 AFIX 43 H19 2 0.539454 0.430909 0.330156 11.00000 -1.20000 AFIX 0 C20 1 0.393414 0.205651 0.303170 11.00000 0.02763 0.02985 = 0.04810 0.00709 0.00115 0.01545 AFIX 43 H20 2 0.474551 0.172790 0.313294 11.00000 -1.20000 AFIX 0 C21 1 0.238630 0.099097 0.277936 11.00000 0.03307 0.02588 = 0.02574 0.00216 0.00933 0.01281 AFIX 43 H21 2 0.212590 -0.006595 0.269704 11.00000 -1.20000 AFIX 0 C22 1 0.121360 0.150410 0.264816 11.00000 0.02407 0.02333 = 0.03606 0.00999 0.00059 0.00337 AFIX 43 H22 2 0.013961 0.078841 0.248159 11.00000 -1.20000 AFIX 0 C23 1 0.159873 0.305284 0.275846 11.00000 0.02563 0.02739 = 0.03301 0.01079 0.00089 0.01287 AFIX 43 H23 2 0.079580 0.339322 0.266003 11.00000 -1.20000 AFIX 0 C24 1 0.293415 0.670128 0.439540 11.00000 0.01815 0.02081 = 0.02765 0.00304 -0.00060 0.00774 C25 1 0.227646 0.562491 0.494381 11.00000 0.02593 0.01871 = 0.04099 0.00795 0.00285 0.00652 AFIX 43 H25 2 0.214827 0.461025 0.472537 11.00000 -1.20000 AFIX 0 C26 1 0.180130 0.601539 0.581221 11.00000 0.02747 0.03897 = 0.02678 0.00845 0.00859 0.01003 AFIX 43 H26 2 0.133876 0.526985 0.618758 11.00000 -1.20000 AFIX 0 C27 1 0.200295 0.748924 0.612818 11.00000 0.02644 0.04239 = 0.02848 0.00276 0.00749 0.01926 AFIX 43 H27 2 0.169009 0.776127 0.672772 11.00000 -1.20000 AFIX 0 C28 1 0.264883 0.856715 0.558872 11.00000 0.04108 0.02940 = 0.03834 0.00042 0.00553 0.02157 AFIX 43 H28 2 0.277994 0.958107 0.581389 11.00000 -1.20000 AFIX 0 C29 1 0.311644 0.818016 0.470683 11.00000 0.03517 0.02288 = 0.03621 0.01103 0.00534 0.01651 AFIX 43 H29 2 0.355369 0.892203 0.432594 11.00000 -1.20000 AFIX 0 HKLF 4 REM shelxt_a.res in P-1 REM R1 = 0.0552 for 3978 Fo > 4sig(Fo) and 0.0998 for all 5879 data REM 308 parameters refined using 0 restraints END WGHT 0.0132 2.5253 REM Highest difference peak 0.846, deepest hole -1.274, 1-sigma level 0.148 Q1 1 0.1777 0.6246 0.1591 11.00000 0.05 0.85 Q2 1 0.2588 0.5824 0.1346 11.00000 0.05 0.77 Q3 1 0.2107 0.7422 0.2871 11.00000 0.05 0.71 Q4 1 0.4403 0.6224 0.3887 11.00000 0.05 0.69 Q5 1 0.4399 0.7074 0.3623 11.00000 0.05 0.66 Q6 1 0.2647 0.6820 0.1088 11.00000 0.05 0.66 Q7 1 0.3579 0.5057 0.2687 11.00000 0.05 0.64 Q8 1 0.3180 0.6410 0.3918 11.00000 0.05 0.64 Q9 1 0.2633 0.5952 0.2436 11.00000 0.05 0.62 Q10 1 0.2586 0.7249 0.4313 11.00000 0.05 0.62 ; _shelx_hkl_file ; -2 0 0 308.89 13.89 -2 0 0 270.57 13.64 -2 0 0 323.15 13.84 2 0 0 298.09 13.84 2 0 0 310.98 13.85 2 0 0 267.31 13.61 -3 0 0 36.25 2.90 -3 0 0 34.20 2.74 -3 0 0 34.40 2.54 3 0 0 35.08 2.53 3 0 0 35.70 2.84 3 0 0 36.53 2.88 -4 0 0 -0.49 1.19 -4 0 0 1.84 1.17 -4 0 0 1.26 1.26 4 0 0 0.20 1.17 4 0 0 1.32 1.16 -5 0 0 7.52 1.90 -5 0 0 4.76 1.51 -5 0 0 6.89 1.96 5 0 0 5.40 1.75 5 0 0 5.88 2.17 -6 0 0 15.65 2.76 -6 0 0 13.44 3.83 -6 0 0 10.41 2.40 6 0 0 13.79 2.57 6 0 0 13.95 3.24 -7 0 0 7.32 2.10 -7 0 0 12.15 2.80 -7 0 0 8.28 2.56 7 0 0 8.10 3.02 7 0 0 8.33 2.38 -8 0 0 24.83 3.55 -8 0 0 19.35 3.31 -8 0 0 16.70 3.47 8 0 0 19.39 3.50 8 0 0 23.46 3.95 -9 0 0 -1.20 2.20 -9 0 0 0.75 1.61 9 0 0 -0.28 1.88 9 0 0 -0.15 1.91 -10 0 0 15.24 3.29 -10 0 0 7.82 3.48 10 0 0 16.97 3.20 10 0 0 16.85 3.66 11 0 0 7.02 3.21 11 0 0 -0.13 2.65 11 -1 0 0.61 2.53 11 -1 0 0.03 2.21 -11 1 0 -0.45 2.14 10 -1 0 13.00 3.59 10 -1 0 11.31 3.03 -10 1 0 12.70 3.06 -10 1 0 7.78 3.16 9 -1 0 19.67 3.77 9 -1 0 20.61 3.63 -9 1 0 22.39 4.05 -9 1 0 20.38 3.83 -9 1 0 22.33 3.54 8 -1 0 -0.83 1.74 8 -1 0 0.05 1.54 -8 1 0 -0.22 1.68 -8 1 0 -0.30 1.43 -8 1 0 -0.63 1.73 7 -1 0 94.11 6.55 7 -1 0 83.50 7.64 -7 1 0 107.45 6.46 -7 1 0 91.62 6.51 -7 1 0 91.55 6.71 6 -1 0 17.89 3.05 6 -1 0 16.43 2.44 6 -1 0 18.67 2.91 -6 1 0 13.54 2.24 -6 1 0 14.45 2.53 -6 1 0 17.95 2.93 5 -1 0 64.40 4.38 5 -1 0 52.00 5.33 5 -1 0 55.12 3.85 -5 1 0 60.56 4.50 -5 1 0 57.07 3.94 -5 1 0 57.16 4.30 4 -1 0 1.84 1.38 4 -1 0 1.47 1.23 4 -1 0 1.94 1.04 -4 1 0 0.91 1.22 -4 1 0 1.00 1.23 -4 1 0 1.12 1.10 3 -1 0 42.23 2.74 3 -1 0 40.76 2.93 3 -1 0 45.00 3.14 -3 1 0 40.63 2.91 -3 1 0 40.47 2.73 -3 1 0 35.97 2.98 2 -1 0 137.31 6.39 2 -1 0 124.61 6.50 2 -1 0 117.83 6.19 -2 1 0 129.01 6.25 -2 1 0 140.53 6.40 -2 1 0 130.41 6.51 1 -1 0 157.18 7.54 -1 -1 0 142.55 6.83 -1 -1 0 145.33 6.93 1 1 0 142.98 6.92 1 1 0 141.56 6.84 -2 -1 0 0.47 0.99 -2 -1 0 1.37 1.01 -2 -1 0 0.69 1.06 2 1 0 1.33 1.06 2 1 0 1.02 1.06 -3 -1 0 227.16 10.80 -3 -1 0 199.59 10.61 -3 -1 0 230.01 11.07 3 1 0 213.30 10.93 3 1 0 218.61 10.79 -4 -1 0 20.01 2.57 -4 -1 0 19.77 2.34 -4 -1 0 17.22 2.23 4 1 0 18.72 2.38 4 1 0 22.42 2.61 -5 -1 0 7.20 1.95 -5 -1 0 5.37 1.57 -5 -1 0 4.82 1.57 5 1 0 5.79 2.64 5 1 0 4.52 1.72 -6 -1 0 7.50 2.07 -6 -1 0 5.64 1.98 -6 -1 0 9.40 2.11 6 1 0 6.63 2.10 6 1 0 6.85 1.93 -7 -1 0 1.33 1.56 -7 -1 0 -0.49 1.51 -7 -1 0 -1.42 1.39 7 1 0 2.03 1.78 7 1 0 -0.38 1.58 -8 -1 0 13.18 2.84 -8 -1 0 16.44 3.34 -8 -1 0 19.27 3.77 8 1 0 14.89 3.24 8 1 0 19.17 3.53 -9 -1 0 27.22 4.44 -9 -1 0 31.62 3.85 9 1 0 27.57 4.32 9 1 0 19.16 3.49 -10 -1 0 -2.53 2.44 -10 -1 0 1.29 2.04 10 1 0 -3.58 1.78 10 1 0 1.13 2.56 11 -2 0 3.38 2.31 11 -2 0 -3.58 2.20 -11 2 0 0.15 2.17 10 -2 0 3.21 2.05 10 -2 0 -2.84 2.19 -10 2 0 2.21 2.64 -10 2 0 0.30 1.90 -10 2 0 -0.35 2.39 9 -2 0 32.65 4.21 9 -2 0 31.72 4.82 -9 2 0 33.14 3.88 -9 2 0 35.04 4.50 -9 2 0 33.50 4.82 8 -2 0 36.12 4.81 8 -2 0 57.05 4.88 -8 2 0 50.64 4.76 -8 2 0 50.12 4.37 -8 2 0 50.80 4.87 7 -2 0 48.26 3.92 7 -2 0 56.94 8.57 7 -2 0 54.38 5.15 -7 2 0 53.47 4.47 -7 2 0 54.35 4.56 -7 2 0 44.79 4.39 6 -2 0 81.94 5.68 6 -2 0 91.39 5.39 6 -2 0 88.08 6.10 -6 2 0 90.10 5.52 -6 2 0 92.31 5.96 -6 2 0 84.17 5.71 5 -2 0 2.97 2.12 5 -2 0 0.05 1.04 5 -2 0 -0.51 1.06 -5 2 0 0.40 0.86 -5 2 0 -0.75 1.22 -5 2 0 0.54 1.10 4 -2 0 -0.01 1.08 4 -2 0 0.05 1.33 4 -2 0 -0.12 0.86 -4 2 0 -0.90 1.07 -4 2 0 1.02 1.05 -4 2 0 -0.17 0.81 3 -2 0 -1.00 1.10 3 -2 0 -0.58 0.83 3 -2 0 0.20 0.76 -3 2 0 1.36 0.91 -3 2 0 -0.13 0.99 -3 2 0 0.18 0.81 2 -2 0 17.78 1.40 2 -2 0 13.72 1.41 2 -2 0 15.95 1.96 -2 2 0 14.06 1.81 -2 2 0 17.84 1.46 -2 2 0 17.62 1.51 1 -2 0 159.01 7.31 1 -2 0 154.45 7.03 1 -2 0 146.22 6.84 -1 2 0 159.97 7.03 -1 2 0 130.11 6.80 -1 2 0 149.50 7.26 0 -2 0 219.92 10.25 0 -2 0 234.55 10.19 0 -2 0 212.50 10.29 0 2 0 216.21 10.26 -1 -2 0 161.97 7.94 -1 -2 0 163.91 7.99 -1 -2 0 168.85 8.03 1 2 0 156.22 7.97 -2 -2 0 152.31 7.70 -2 -2 0 151.33 7.90 2 2 0 145.47 7.69 2 2 0 156.79 7.90 -3 -2 0 14.41 2.37 -3 -2 0 13.94 2.10 3 2 0 13.33 2.02 3 2 0 11.16 2.10 -4 -2 0 2.94 1.49 -4 -2 0 4.22 1.42 -4 -2 0 3.26 1.38 4 2 0 4.03 1.54 4 2 0 4.31 1.55 -5 -2 0 0.94 1.24 -5 -2 0 0.34 1.30 -5 -2 0 1.81 1.56 5 2 0 1.71 1.59 5 2 0 0.79 1.40 -6 -2 0 5.14 1.83 -6 -2 0 2.97 2.82 -6 -2 0 9.35 2.58 6 2 0 6.88 2.22 6 2 0 4.81 1.74 -7 -2 0 11.50 2.76 -7 -2 0 12.68 3.11 -7 -2 0 16.94 3.06 7 2 0 12.67 2.95 7 2 0 11.94 3.00 -8 -2 0 3.44 2.22 -8 -2 0 -2.99 1.67 -8 -2 0 -0.22 1.55 8 2 0 1.26 1.88 8 2 0 -1.52 1.61 -9 -2 0 18.15 3.50 -9 -2 0 10.43 3.05 9 2 0 22.58 3.85 -10 -2 0 11.83 3.60 -10 -2 0 -2.56 2.82 10 2 0 2.40 2.43 12 -3 0 -1.83 2.81 12 -3 0 -3.14 2.23 -12 3 0 4.09 2.89 11 -3 0 1.38 2.64 11 -3 0 -1.88 1.66 -11 3 0 3.13 2.35 10 -3 0 5.06 2.65 10 -3 0 5.77 2.17 -10 3 0 4.25 2.66 -10 3 0 3.40 2.44 -10 3 0 4.26 1.89 9 -3 0 1.02 2.55 9 -3 0 3.77 1.78 9 -3 0 4.61 1.95 -9 3 0 5.67 2.03 -9 3 0 6.48 2.71 -9 3 0 2.30 2.25 8 -3 0 39.52 3.41 8 -3 0 35.14 4.85 8 -3 0 32.89 3.87 -8 3 0 33.66 3.61 -8 3 0 43.16 4.38 -8 3 0 29.21 3.99 7 -3 0 16.17 2.44 7 -3 0 14.52 3.10 7 -3 0 11.55 2.48 -7 3 0 16.27 2.98 -7 3 0 16.35 2.43 -7 3 0 14.01 2.51 6 -3 0 55.87 3.86 6 -3 0 47.13 4.46 6 -3 0 60.27 4.24 -6 3 0 50.37 4.08 -6 3 0 61.79 4.08 5 -3 0 128.74 7.07 5 -3 0 141.79 7.43 5 -3 0 141.66 8.10 -5 3 0 129.36 7.33 -5 3 0 133.91 7.74 -5 3 0 138.80 7.28 4 -3 0 1.05 0.93 4 -3 0 -0.36 0.77 4 -3 0 0.86 1.40 -4 3 0 0.61 0.91 -4 3 0 1.11 1.04 -4 3 0 -0.08 1.25 3 -3 0 10.67 1.37 3 -3 0 11.42 1.38 3 -3 0 13.60 2.08 -3 3 0 10.50 1.41 -3 3 0 11.19 1.43 -3 3 0 12.63 1.96 2 -3 0 11.27 1.11 2 -3 0 12.30 1.77 2 -3 0 9.34 1.24 -2 3 0 12.14 1.41 -2 3 0 12.63 1.76 -2 3 0 9.43 1.19 1 -3 0 141.23 6.60 1 -3 0 133.75 6.84 1 -3 0 146.35 6.37 -1 3 0 128.21 6.52 -1 3 0 118.43 6.73 0 -3 0 81.14 4.19 0 -3 0 71.86 4.31 0 -3 0 79.84 4.31 0 3 0 82.44 4.35 -1 -3 0 25.06 2.26 -1 -3 0 20.65 2.09 -1 -3 0 25.94 2.17 -2 -3 0 207.71 10.47 -2 -3 0 206.64 10.60 -2 -3 0 205.61 10.46 2 3 0 215.28 10.61 -3 -3 0 58.01 3.96 -3 -3 0 55.00 3.96 -3 -3 0 49.23 3.78 -3 -3 0 57.98 4.23 3 3 0 53.62 3.88 3 3 0 57.38 4.14 -4 -3 0 7.19 1.84 -4 -3 0 10.07 2.28 -4 -3 0 9.19 2.11 -4 -3 0 9.90 1.92 4 3 0 7.22 1.96 4 3 0 7.79 2.00 -5 -3 0 19.93 3.00 -5 -3 0 19.58 3.06 -5 -3 0 26.20 3.65 -5 -3 0 21.79 3.15 5 3 0 21.91 2.98 5 3 0 27.08 3.85 -6 -3 0 1.21 1.56 -6 -3 0 2.67 1.62 -6 -3 0 -0.45 1.29 -6 -3 0 0.59 1.71 6 3 0 0.96 1.70 6 3 0 2.10 1.85 -7 -3 0 0.31 2.03 -7 -3 0 1.57 1.85 -7 -3 0 -0.88 1.31 -7 -3 0 -0.81 1.75 7 3 0 2.53 1.84 7 3 0 0.46 1.67 -8 -3 0 15.39 3.20 -8 -3 0 7.70 2.56 8 3 0 12.20 2.85 -9 -3 0 -7.28 3.39 -9 -3 0 2.15 2.33 9 3 0 -3.27 2.83 12 -4 0 1.07 3.15 12 -4 0 3.00 2.50 -12 4 0 1.23 2.43 11 -4 0 4.38 1.82 11 -4 0 -0.67 2.40 -11 4 0 2.39 2.17 10 -4 0 12.47 3.62 10 -4 0 13.93 3.34 -10 4 0 13.91 3.40 -10 4 0 6.38 2.93 9 -4 0 5.95 3.07 9 -4 0 7.32 2.43 9 -4 0 4.93 1.80 -9 4 0 3.11 2.10 -9 4 0 4.12 2.47 -9 4 0 2.57 2.35 8 -4 0 7.63 2.01 8 -4 0 6.65 3.05 8 -4 0 8.59 2.22 -8 4 0 3.85 2.71 -8 4 0 6.68 2.48 -8 4 0 3.84 2.36 7 -4 0 76.73 5.23 7 -4 0 61.42 5.85 -7 4 0 72.52 5.52 -7 4 0 72.60 5.19 -7 4 0 80.04 5.14 6 -4 0 7.57 2.37 6 -4 0 6.75 1.65 6 -4 0 4.37 1.38 -6 4 0 6.56 1.67 -6 4 0 4.64 1.56 -6 4 0 5.79 1.85 5 -4 0 68.89 5.11 5 -4 0 60.29 4.02 5 -4 0 58.12 3.84 -5 4 0 64.92 4.63 -5 4 0 64.51 4.09 -5 4 0 66.33 4.18 4 -4 0 3.79 1.09 4 -4 0 10.94 3.45 4 -4 0 5.89 1.24 -4 4 0 6.05 1.40 -4 4 0 6.25 1.73 3 -4 0 18.26 2.24 3 -4 0 16.63 1.73 3 -4 0 16.04 1.39 -3 4 0 13.54 1.71 -3 4 0 15.77 2.13 -3 4 0 15.98 1.40 2 -4 0 1.75 0.65 2 -4 0 2.75 1.32 2 -4 0 1.55 0.87 -2 4 0 2.06 1.22 -2 4 0 2.23 0.63 -2 4 0 2.16 0.92 1 -4 0 0.13 0.81 1 -4 0 0.75 0.97 1 -4 0 1.66 0.73 -1 4 0 -0.10 0.81 -1 4 0 0.84 1.03 0 -4 0 18.65 1.82 0 -4 0 20.00 1.99 0 -4 0 19.33 2.00 0 4 0 21.65 2.03 -1 -4 0 108.84 6.22 -1 -4 0 124.05 6.43 -1 -4 0 117.37 6.48 -1 -4 0 115.53 6.36 -2 -4 0 3.61 1.38 -2 -4 0 4.41 1.51 -2 -4 0 4.76 1.51 -3 -4 0 76.11 4.97 -3 -4 0 74.01 5.04 -3 -4 0 74.28 4.93 -4 -4 0 27.93 3.41 -4 -4 0 29.00 3.19 -4 -4 0 38.62 3.52 -4 -4 0 31.43 3.23 -5 -4 0 1.13 1.75 -5 -4 0 2.03 1.60 -5 -4 0 3.37 1.92 5 4 0 3.05 1.52 -6 -4 0 2.21 1.73 -6 -4 0 1.04 1.90 -6 -4 0 4.95 2.22 6 4 0 0.76 1.38 -7 -4 0 -0.21 1.73 -7 -4 0 0.10 1.54 7 4 0 0.99 1.75 -8 -4 0 5.18 2.33 -8 -4 0 0.50 2.03 8 4 0 4.39 2.36 -9 -4 0 -1.47 2.50 -9 -4 0 2.40 2.32 9 4 0 1.26 2.48 12 -5 0 2.84 3.69 12 -5 0 7.47 2.84 -12 5 0 4.77 2.63 11 -5 0 3.08 2.83 11 -5 0 4.34 1.92 -11 5 0 1.43 2.09 -11 5 0 4.04 3.04 10 -5 0 -4.41 2.18 10 -5 0 -2.03 1.44 10 -5 0 -0.91 1.54 -10 5 0 1.12 1.64 -10 5 0 -1.15 2.03 -10 5 0 0.35 2.28 9 -5 0 5.74 3.25 9 -5 0 6.46 2.07 9 -5 0 4.48 1.53 -9 5 0 4.24 2.43 -9 5 0 3.47 2.31 -9 5 0 4.48 1.91 8 -5 0 12.76 2.61 8 -5 0 15.98 3.88 8 -5 0 13.29 2.46 -8 5 0 13.12 2.68 -8 5 0 7.04 2.45 -8 5 0 14.62 2.90 7 -5 0 22.06 3.95 7 -5 0 17.44 2.27 7 -5 0 20.77 2.60 -7 5 0 19.26 3.35 -7 5 0 22.09 2.99 -7 5 0 24.13 3.28 6 -5 0 103.24 10.06 6 -5 0 104.34 6.05 6 -5 0 106.71 5.91 -6 5 0 101.18 6.83 -6 5 0 101.77 6.06 -6 5 0 109.26 6.88 5 -5 0 0.48 0.76 5 -5 0 0.13 0.82 5 -5 0 0.05 1.52 -5 5 0 0.62 0.91 -5 5 0 1.83 1.08 4 -5 0 93.41 6.02 4 -5 0 89.17 4.72 4 -5 0 95.32 5.07 -4 5 0 84.14 5.67 -4 5 0 87.14 5.09 -4 5 0 91.17 4.74 3 -5 0 14.19 2.67 3 -5 0 11.99 1.26 3 -5 0 15.04 1.83 -3 5 0 14.21 1.77 -3 5 0 12.21 2.17 -3 5 0 11.50 1.16 2 -5 0 4.13 1.28 2 -5 0 6.24 1.68 2 -5 0 6.37 1.03 -2 5 0 7.24 1.32 -2 5 0 5.91 1.54 1 -5 0 9.35 1.30 1 -5 0 8.89 1.26 1 -5 0 8.60 1.57 1 -5 0 7.33 1.64 -1 5 0 6.98 1.37 -1 5 0 9.03 1.73 0 -5 0 0.72 0.89 0 -5 0 1.65 1.14 0 -5 0 1.93 1.12 0 5 0 1.22 1.10 -1 -5 0 37.31 2.98 -1 -5 0 33.50 2.81 -1 -5 0 34.39 3.04 -1 -5 0 29.53 2.79 -2 -5 0 105.47 6.52 -2 -5 0 110.71 6.56 -2 -5 0 104.88 6.42 -3 -5 0 0.34 1.37 -3 -5 0 0.54 2.07 -3 -5 0 1.56 1.36 -3 -5 0 2.18 1.55 -4 -5 0 57.67 4.90 -4 -5 0 57.72 4.58 -4 -5 0 54.05 4.64 -4 -5 0 54.23 4.63 -5 -5 0 13.14 2.70 -5 -5 0 14.35 2.62 -5 -5 0 16.13 3.55 -5 -5 0 11.32 2.71 -6 -5 0 12.80 3.66 -6 -5 0 8.30 2.40 -6 -5 0 11.99 3.05 -6 -5 0 12.81 2.91 -7 -5 0 3.85 2.34 -7 -5 0 1.23 2.12 -8 -5 0 -1.16 2.46 -8 -5 0 -1.73 2.48 12 -6 0 3.73 3.30 12 -6 0 -1.00 1.74 -12 6 0 4.72 2.45 11 -6 0 9.06 2.70 11 -6 0 3.65 3.08 11 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8.02 1.72 1 -6 0 8.57 1.80 1 -6 0 10.54 1.50 1 -6 0 11.15 1.61 -1 6 0 10.77 1.89 0 -6 0 11.09 1.69 0 -6 0 8.26 1.53 0 -6 0 6.30 1.65 0 -6 0 9.98 1.92 -1 -6 0 0.72 1.07 -1 -6 0 0.27 1.02 -1 -6 0 1.10 1.36 -1 -6 0 -0.35 1.07 -2 -6 0 23.04 2.82 -2 -6 0 24.11 2.84 -2 -6 0 19.43 2.47 -2 -6 0 28.18 3.66 -3 -6 0 17.35 3.01 -3 -6 0 23.13 3.02 -3 -6 0 22.54 2.82 -3 -6 0 23.57 2.69 -4 -6 0 7.04 1.99 -4 -6 0 7.85 2.37 -4 -6 0 9.21 2.43 -5 -6 0 40.37 4.68 -5 -6 0 47.61 4.50 -5 -6 0 45.08 4.81 -5 -6 0 54.55 4.83 -6 -6 0 1.81 1.86 -6 -6 0 1.58 1.86 -7 -6 0 2.00 2.34 -7 -6 0 -1.78 2.03 12 -7 0 14.43 3.15 -12 7 0 16.69 4.89 -12 7 0 12.67 3.29 11 -7 0 5.63 3.77 11 -7 0 0.06 1.65 11 -7 0 -2.54 1.68 -11 7 0 -0.64 2.88 -11 7 0 0.48 2.09 10 -7 0 11.62 2.46 10 -7 0 10.85 2.56 10 -7 0 10.46 4.23 -10 7 0 11.51 2.74 -10 7 0 14.66 3.30 9 -7 0 3.84 2.60 9 -7 0 -0.23 1.30 9 -7 0 2.29 1.58 -9 7 0 1.87 1.70 -9 7 0 -0.19 1.90 -9 7 0 2.05 1.83 8 -7 0 -0.31 1.18 8 -7 0 7.30 3.14 8 -7 0 1.74 1.21 -8 7 0 7.93 1.93 -8 7 0 -0.13 1.71 -8 7 0 0.41 1.66 7 -7 0 13.11 3.34 7 -7 0 14.36 2.13 7 -7 0 13.91 1.98 -7 7 0 11.26 2.25 -7 7 0 15.02 2.12 6 -7 0 2.12 1.02 6 -7 0 0.90 1.02 6 -7 0 0.92 2.11 -6 7 0 1.24 1.30 -6 7 0 1.50 0.94 -6 7 0 1.36 1.70 5 -7 0 76.60 4.06 5 -7 0 73.36 4.64 5 -7 0 69.46 6.57 -5 7 0 70.61 4.66 -5 7 0 81.01 5.64 -5 7 0 75.44 3.99 4 -7 0 19.80 1.46 4 -7 0 16.88 4.36 4 -7 0 17.40 2.32 -4 7 0 20.05 3.09 -4 7 0 19.00 2.12 3 -7 0 9.00 1.23 3 -7 0 9.82 1.86 3 -7 0 12.12 2.48 3 -7 0 10.01 1.14 -3 7 0 9.90 1.69 -3 7 0 9.48 2.14 2 -7 0 30.70 2.94 2 -7 0 36.43 2.55 2 -7 0 36.36 2.48 2 -7 0 36.10 3.47 -2 7 0 30.02 3.24 -2 7 0 30.48 3.70 1 -7 0 0.48 0.82 1 -7 0 0.97 1.18 1 -7 0 -0.38 1.13 1 -7 0 0.93 0.90 -1 7 0 1.33 1.16 0 -7 0 1.18 1.20 0 -7 0 0.63 1.12 0 -7 0 2.56 1.19 0 -7 0 1.78 1.08 -1 -7 0 17.83 3.59 -1 -7 0 17.82 2.76 -1 -7 0 16.31 2.62 -1 -7 0 17.45 2.34 -2 -7 0 10.29 2.21 -2 -7 0 7.16 2.08 -2 -7 0 7.93 1.99 -3 -7 0 33.13 3.84 -3 -7 0 43.87 3.83 -3 -7 0 40.11 3.78 -3 -7 0 39.61 4.07 -3 -7 0 34.57 4.22 -4 -7 0 34.86 3.73 -4 -7 0 31.58 4.06 -4 -7 0 23.92 3.67 -4 -7 0 32.01 3.44 -5 -7 0 4.51 1.99 -5 -7 0 8.52 2.17 -5 -7 0 8.58 2.46 -6 -7 0 15.05 3.07 -6 -7 0 11.95 2.67 12 -8 0 12.71 2.60 12 -8 0 15.55 5.05 -12 8 0 1.60 3.73 -12 8 0 9.68 3.21 11 -8 0 13.51 2.76 11 -8 0 12.63 4.82 11 -8 0 21.96 3.85 -11 8 0 16.00 3.73 -11 8 0 11.90 5.10 10 -8 0 1.97 2.88 10 -8 0 1.37 2.03 10 -8 0 2.72 1.86 -10 8 0 1.60 1.83 -10 8 0 6.66 2.55 9 -8 0 5.08 1.72 9 -8 0 6.49 1.97 9 -8 0 0.86 2.70 -9 8 0 4.73 1.99 -9 8 0 5.87 3.36 -9 8 0 2.07 1.72 8 -8 0 3.52 2.72 8 -8 0 -0.09 1.04 8 -8 0 0.69 1.28 -8 8 0 1.59 1.26 -8 8 0 -0.41 1.52 -8 8 0 0.32 1.92 7 -8 0 5.66 2.59 7 -8 0 0.59 0.90 7 -8 0 2.82 1.40 -7 8 0 1.14 0.90 -7 8 0 2.62 2.02 -7 8 0 -0.98 1.12 6 -8 0 24.34 4.06 6 -8 0 26.01 2.59 6 -8 0 20.61 1.84 -6 8 0 24.56 3.37 -6 8 0 23.87 1.77 -6 8 0 19.06 2.50 5 -8 0 1.83 1.25 5 -8 0 0.23 1.75 5 -8 0 2.15 0.59 -5 8 0 1.73 1.68 -5 8 0 0.52 1.14 4 -8 0 31.16 1.88 4 -8 0 29.46 1.91 4 -8 0 26.09 2.85 4 -8 0 31.86 3.72 -4 8 0 33.03 3.57 -4 8 0 31.15 2.76 3 -8 0 41.34 2.62 3 -8 0 41.53 3.49 3 -8 0 39.26 2.68 -3 8 0 45.49 4.05 -3 8 0 41.20 3.27 2 -8 0 11.97 2.21 2 -8 0 11.69 1.74 2 -8 0 13.70 2.66 2 -8 0 12.58 1.68 -2 8 0 11.22 2.06 1 -8 0 21.39 2.97 1 -8 0 18.84 2.11 1 -8 0 23.62 2.99 1 -8 0 17.97 2.19 0 -8 0 0.83 1.37 0 -8 0 4.30 1.44 0 -8 0 0.46 1.45 0 -8 0 1.72 1.53 0 -8 0 2.71 1.27 -1 -8 0 -0.58 1.28 -1 -8 0 2.81 1.36 -1 -8 0 1.97 1.39 -1 -8 0 2.10 1.81 -1 -8 0 0.63 1.49 -2 -8 0 12.90 2.67 -2 -8 0 15.34 2.60 -2 -8 0 14.12 2.45 -2 -8 0 15.75 2.59 -2 -8 0 15.23 2.77 -2 -8 0 16.58 3.47 -3 -8 0 1.74 1.45 -3 -8 0 -3.85 1.63 -3 -8 0 2.54 1.74 -3 -8 0 10.02 2.47 -3 -8 0 1.15 2.11 -4 -8 0 34.14 4.09 -4 -8 0 45.76 4.83 -4 -8 0 41.31 4.06 -4 -8 0 39.05 4.78 -5 -8 0 6.27 2.28 -5 -8 0 7.41 2.70 -5 -8 0 11.12 2.65 11 -9 0 10.39 2.17 11 -9 0 20.44 7.33 -11 9 0 12.99 5.08 -11 9 0 2.29 2.57 10 -9 0 10.98 4.16 10 -9 0 7.53 1.78 10 -9 0 11.97 2.56 -10 9 0 1.47 2.12 -10 9 0 5.46 1.96 9 -9 0 3.79 1.65 9 -9 0 2.77 2.69 -9 9 0 -1.15 1.24 -9 9 0 2.70 1.84 8 -9 0 1.17 2.50 8 -9 0 2.01 1.03 8 -9 0 2.06 1.43 -8 9 0 -0.72 2.05 -8 9 0 -0.98 1.90 -8 9 0 1.39 0.92 7 -9 0 3.46 1.56 7 -9 0 5.58 2.72 7 -9 0 2.57 0.86 -7 9 0 3.26 2.05 -7 9 0 2.96 1.32 -7 9 0 3.23 0.77 6 -9 0 9.03 2.97 6 -9 0 10.72 2.03 -6 9 0 7.39 1.78 -6 9 0 8.14 2.43 5 -9 0 34.05 4.34 5 -9 0 44.22 3.55 -5 9 0 42.10 4.43 -5 9 0 34.45 3.21 4 -9 0 6.35 2.33 4 -9 0 8.75 1.12 4 -9 0 6.47 1.07 4 -9 0 4.36 1.55 -4 9 0 4.97 1.48 -4 9 0 3.98 2.07 3 -9 0 57.40 4.49 3 -9 0 55.86 3.54 3 -9 0 63.72 5.27 3 -9 0 58.94 3.56 -3 9 0 61.09 5.13 -3 9 0 62.46 4.31 2 -9 0 4.81 1.77 2 -9 0 7.16 2.19 2 -9 0 3.80 1.29 2 -9 0 4.08 1.33 -2 9 0 5.79 2.61 1 -9 0 7.99 1.77 1 -9 0 8.86 1.84 1 -9 0 10.37 2.27 1 -9 0 7.88 2.16 0 -9 0 19.62 2.48 0 -9 0 15.33 2.60 0 -9 0 19.10 3.39 0 -9 0 20.01 2.84 -1 -9 0 1.22 1.22 -1 -9 0 1.22 1.60 -1 -9 0 -2.44 1.43 -1 -9 0 4.12 2.07 -1 -9 0 0.79 1.34 -2 -9 0 2.07 1.86 -2 -9 0 4.31 1.65 -2 -9 0 0.67 1.69 -2 -9 0 0.92 1.43 -2 -9 0 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0 7 -17 0.53 3.05 0 7 -17 1.60 2.44 0 -7 17 3.88 2.99 -1 7 -17 -1.17 2.76 -1 7 -17 0.63 2.38 1 -7 17 4.88 2.64 -2 7 -17 3.73 2.83 -2 7 -17 13.33 3.46 -2 7 -17 12.15 3.23 2 -7 17 12.71 3.07 -3 7 -17 9.27 3.03 -3 7 -17 6.00 3.66 -3 7 -17 -0.54 2.93 3 -7 17 5.58 2.53 3 -7 17 7.55 2.67 -4 7 -17 8.75 3.97 -4 7 -17 9.11 4.62 -4 7 -17 16.02 3.72 2 6 -17 0.94 2.53 2 6 -17 -3.39 2.37 1 6 -17 3.93 2.70 1 6 -17 1.26 2.46 0 6 -17 1.75 2.73 0 6 -17 3.08 2.52 0 -6 17 -2.35 2.55 -1 6 -17 -2.00 2.02 -1 6 -17 4.07 3.19 -1 6 -17 2.33 2.69 1 -6 17 -0.48 2.27 -2 6 -17 4.74 3.04 -2 6 -17 6.07 3.34 -2 6 -17 10.61 3.26 2 -6 17 7.25 2.74 -3 6 -17 4.11 2.67 -3 6 -17 3.24 7.44 -3 6 -17 9.67 3.48 3 -6 17 5.49 2.34 -4 6 -17 1.29 6.46 -4 6 -17 3.53 3.29 -4 6 -17 5.03 2.72 4 -6 17 4.28 2.87 -5 6 -17 13.75 3.73 -5 6 -17 19.62 4.23 5 -6 17 17.69 4.35 3 5 -17 1.30 2.63 3 5 -17 5.03 3.01 2 5 -17 16.86 4.44 2 5 -17 19.23 4.20 1 5 -17 -2.92 1.81 1 5 -17 0.33 0.95 1 5 -17 1.80 3.22 0 5 -17 -0.29 1.72 0 5 -17 4.65 2.73 -1 5 -17 1.31 2.41 -1 5 -17 -3.17 2.33 -1 5 -17 0.16 2.19 1 -5 17 0.42 2.10 -2 5 -17 -5.43 3.35 -2 5 -17 1.24 2.34 -2 5 -17 -0.63 2.40 2 -5 17 -0.08 2.31 -3 5 -17 4.75 2.88 -3 5 -17 -6.81 3.57 -3 5 -17 5.55 2.94 3 -5 17 9.28 3.11 3 -5 17 11.14 3.03 -4 5 -17 0.47 2.27 -4 5 -17 6.69 3.23 4 -5 17 1.04 2.69 -5 5 -17 6.60 3.89 -5 5 -17 3.23 2.95 5 -5 17 7.07 3.28 4 4 -17 11.62 3.48 4 4 -17 7.47 3.34 3 4 -17 1.15 3.35 3 4 -17 3.72 2.22 2 4 -17 14.65 3.27 2 4 -17 13.36 4.11 1 4 -17 14.46 3.10 1 4 -17 10.20 2.43 1 4 -17 17.21 4.41 1 4 -17 12.59 2.32 0 4 -17 0.77 2.14 0 4 -17 3.78 3.19 0 4 -17 5.50 2.23 -1 4 -17 2.57 2.18 -1 4 -17 3.19 2.91 -1 4 -17 -0.94 2.40 -2 4 -17 0.38 2.49 -2 4 -17 -1.65 4.68 -2 4 -17 0.78 2.09 -3 4 -17 0.96 2.47 -3 4 -17 4.92 2.72 -3 4 -17 -3.86 3.47 3 -4 17 3.87 2.60 -4 4 -17 1.18 2.34 -4 4 -17 7.16 2.92 4 -4 17 8.47 2.94 -5 4 -17 -1.40 2.51 -5 4 -17 2.88 2.60 5 -4 17 0.12 2.91 5 3 -17 0.77 2.57 5 3 -17 5.00 3.81 4 3 -17 5.29 2.35 4 3 -17 -0.21 2.84 4 3 -17 -2.09 1.07 3 3 -17 19.14 4.81 3 3 -17 11.43 2.90 -3 -3 17 12.97 3.88 2 3 -17 6.35 1.83 2 3 -17 6.27 1.84 2 3 -17 10.35 3.76 2 3 -17 7.18 2.27 -2 -3 17 1.37 2.93 1 3 -17 18.70 3.47 1 3 -17 19.00 3.35 1 3 -17 20.47 4.61 1 3 -17 16.02 3.04 -1 -3 17 11.68 3.26 0 3 -17 8.35 3.21 0 3 -17 8.59 2.57 0 -3 17 7.32 3.04 -1 3 -17 1.31 2.48 -1 3 -17 2.91 2.19 -1 3 -17 -3.71 2.41 1 -3 17 -0.30 2.08 -2 3 -17 1.52 2.55 -2 3 -17 -0.01 1.85 -2 3 -17 2.49 2.73 -3 3 -17 1.86 2.15 -3 3 -17 2.37 2.88 3 -3 17 1.11 2.34 -4 3 -17 5.24 3.04 -4 3 -17 4.92 3.12 4 -3 17 4.88 3.05 -5 3 -17 20.30 4.07 -5 3 -17 14.09 3.60 5 -3 17 15.48 4.23 5 2 -17 2.89 1.58 5 2 -17 2.90 2.22 -5 -2 17 -3.13 3.60 4 2 -17 1.99 1.37 4 2 -17 6.44 2.49 4 2 -17 10.10 4.10 -4 -2 17 4.51 2.92 3 2 -17 5.67 2.09 3 2 -17 10.58 3.81 3 2 -17 1.16 1.92 -3 -2 17 2.55 2.93 2 2 -17 29.09 3.40 2 2 -17 19.31 5.16 2 2 -17 17.59 3.21 2 2 -17 26.16 5.28 1 2 -17 3.09 2.99 1 2 -17 3.89 2.01 1 2 -17 -1.26 1.62 0 2 -17 17.17 3.37 0 2 -17 15.28 3.64 0 2 -17 16.98 4.21 0 -2 17 16.66 3.45 -1 2 -17 5.51 2.94 -1 2 -17 0.56 2.37 -1 2 -17 -0.61 1.79 1 -2 17 1.91 2.17 -2 2 -17 4.77 2.85 -2 2 -17 3.39 2.80 -2 2 -17 4.04 2.25 2 -2 17 9.35 2.83 -3 2 -17 0.78 2.79 -3 2 -17 1.49 1.99 -4 2 -17 1.03 2.65 -4 2 -17 4.74 2.71 4 -2 17 4.35 2.91 -5 2 -17 7.69 4.27 -5 2 -17 3.76 2.97 5 1 -17 -2.33 3.34 5 1 -17 2.95 1.80 -5 -1 17 -4.85 4.29 4 1 -17 4.68 3.79 4 1 -17 5.04 2.11 4 1 -17 2.91 1.88 4 1 -17 5.19 2.16 -4 -1 17 5.54 2.83 3 1 -17 5.61 2.56 3 1 -17 6.40 2.22 3 1 -17 8.31 2.39 3 1 -17 8.33 3.54 -3 -1 17 5.86 2.58 2 1 -17 16.12 2.90 2 1 -17 13.30 3.08 2 1 -17 13.23 4.24 2 1 -17 16.72 2.97 -2 -1 17 15.78 3.24 1 1 -17 30.19 3.86 1 1 -17 16.98 3.94 1 1 -17 23.21 3.63 1 1 -17 19.12 4.48 -1 -1 17 23.07 3.54 0 1 -17 2.92 2.08 0 1 -17 -0.42 2.79 0 1 -17 2.47 2.63 0 -1 17 1.63 2.09 -1 1 -17 17.71 3.70 -1 1 -17 22.12 4.31 -1 1 -17 16.84 4.12 1 -1 17 24.85 4.26 -2 1 -17 -3.22 2.80 -2 1 -17 0.87 1.98 2 -1 17 -0.14 2.31 -3 1 -17 -1.12 2.84 -3 1 -17 6.41 2.43 -4 1 -17 -3.02 2.35 -4 1 -17 4.64 3.14 6 0 -17 -2.48 1.99 6 0 -17 4.05 3.79 6 0 -17 -1.48 2.20 -6 0 17 0.98 2.59 5 0 -17 4.18 2.27 5 0 -17 -0.25 3.94 5 0 -17 -1.03 1.96 -5 0 17 -2.39 2.04 4 0 -17 0.70 1.78 4 0 -17 1.23 1.80 4 0 -17 1.99 2.32 4 0 -17 2.28 3.47 -4 0 17 -0.54 2.05 3 0 -17 3.41 2.63 3 0 -17 6.72 3.51 3 0 -17 4.74 1.82 3 0 -17 3.66 2.26 -3 0 17 4.57 2.18 2 0 -17 -0.88 2.84 2 0 -17 0.29 2.81 2 0 -17 -0.91 1.57 -2 0 17 -0.96 1.77 1 0 -17 8.22 3.05 1 0 -17 6.35 2.36 1 0 -17 9.29 2.46 1 0 -17 8.09 3.90 -1 0 17 9.53 2.19 0 0 -17 26.03 4.45 0 0 -17 20.37 4.40 0 0 -17 23.26 3.71 0 0 -17 37.11 4.51 0 0 17 38.69 4.00 -1 0 -17 10.53 2.60 -1 0 -17 6.67 3.26 1 0 17 7.82 2.71 -2 0 -17 14.43 4.17 -2 0 -17 12.73 3.09 2 0 17 21.40 3.49 -3 0 -17 4.23 2.15 -3 0 -17 0.49 2.81 -4 0 -17 2.41 2.84 -4 0 -17 1.22 2.96 6 -1 -17 4.55 3.36 6 -1 -17 -2.43 2.56 6 -1 -17 2.87 2.99 -6 1 17 1.19 2.12 5 -1 -17 3.89 5.65 -5 1 17 -1.87 1.45 4 -1 -17 -0.49 1.40 4 -1 -17 2.71 3.19 4 -1 -17 0.46 2.01 4 -1 -17 -2.09 2.58 -4 1 17 0.19 1.49 3 -1 -17 0.38 2.64 3 -1 -17 0.07 1.95 3 -1 -17 -0.90 1.62 3 -1 -17 1.98 2.96 -3 1 17 0.52 1.47 2 -1 -17 4.14 2.97 2 -1 -17 7.59 3.87 2 -1 -17 5.06 2.84 2 -1 -17 5.23 2.46 -2 1 17 1.63 1.65 1 -1 -17 0.26 2.87 1 -1 -17 0.48 2.16 1 -1 -17 0.64 1.58 -1 1 17 -1.98 1.39 0 -1 -17 17.89 3.02 0 -1 -17 15.28 3.54 0 -1 -17 18.02 4.82 0 1 17 20.14 3.12 -1 -1 -17 4.47 3.23 -1 -1 -17 6.79 2.17 1 1 17 10.49 2.54 -2 -1 -17 5.95 4.06 -2 -1 -17 7.95 2.44 2 1 17 7.15 2.96 -3 -1 -17 4.37 2.64 -3 -1 -17 3.05 3.14 5 -2 -17 4.05 3.58 5 -2 -17 5.45 3.38 5 -2 -17 3.32 2.33 -5 2 17 2.33 1.39 4 -2 -17 0.13 2.30 4 -2 -17 -3.83 2.67 -4 2 17 0.63 1.31 3 -2 -17 2.26 1.40 3 -2 -17 -2.10 3.04 3 -2 -17 0.61 2.21 -3 2 17 -1.43 1.49 2 -2 -17 10.14 3.07 2 -2 -17 2.02 3.44 2 -2 -17 5.88 1.72 1 -2 -17 7.73 2.51 1 -2 -17 16.22 4.60 1 -2 -17 12.81 3.45 -1 2 17 6.73 1.96 0 -2 -17 2.89 2.50 0 -2 -17 1.00 3.22 0 -2 -17 0.68 1.62 0 2 17 -2.19 1.74 -1 -2 -17 12.99 6.13 -1 -2 -17 19.12 3.07 1 2 17 14.16 2.81 -2 -2 -17 10.02 2.55 -2 -2 -17 7.58 3.54 2 2 17 5.58 3.03 5 -3 -17 -0.78 3.32 5 -3 -17 1.61 2.70 4 -3 -17 -1.60 4.14 4 -3 -17 1.15 2.66 3 -3 -17 -0.89 2.34 3 -3 -17 1.46 0.91 -3 3 17 -0.98 0.95 2 -3 -17 0.36 2.81 2 -3 -17 -5.88 3.87 -2 3 17 -0.31 1.34 1 -3 -17 3.33 3.00 1 -3 -17 3.27 1.48 -1 3 17 -0.95 2.58 0 -3 -17 6.86 3.91 0 -3 -17 8.55 3.91 0 -3 -17 6.62 2.03 0 3 17 0.46 1.97 3 -4 -17 6.62 3.93 3 -4 -17 1.87 2.78 2 -4 -17 0.59 4.40 2 -4 -17 -5.25 3.03 0 6 -18 -1.15 1.28 0 6 -18 6.83 3.48 0 6 -18 0.37 2.59 -1 6 -18 4.62 3.13 -1 6 -18 2.32 2.77 -1 6 -18 -2.66 2.48 -2 6 -18 0.93 2.85 -2 6 -18 6.77 3.27 -2 6 -18 0.60 3.06 -3 6 -18 -0.63 3.97 -3 6 -18 10.04 3.65 3 -6 18 9.35 3.00 2 5 -18 3.23 2.54 2 5 -18 -0.94 2.27 1 5 -18 -0.02 2.53 1 5 -18 3.24 3.12 0 5 -18 -1.63 1.66 0 5 -18 1.10 3.18 0 5 -18 -3.45 1.99 0 5 -18 2.18 2.71 -1 5 -18 -1.13 2.16 -1 5 -18 -2.47 2.40 -1 5 -18 0.11 2.81 -2 5 -18 4.02 2.79 -2 5 -18 -0.98 4.14 -2 5 -18 9.20 3.60 -3 5 -18 3.09 3.04 -3 5 -18 -1.52 2.57 3 -5 18 0.05 2.18 -4 5 -18 11.46 3.78 4 -5 18 15.92 3.97 3 4 -18 10.82 3.35 3 4 -18 7.13 3.87 2 4 -18 5.43 2.82 2 4 -18 12.17 4.41 1 4 -18 -0.15 1.85 1 4 -18 6.60 3.47 1 4 -18 1.88 2.24 0 4 -18 8.24 3.80 0 4 -18 2.98 1.97 0 4 -18 3.57 2.51 0 4 -18 -1.84 2.60 -1 4 -18 -3.08 3.15 -1 4 -18 0.61 2.51 -1 4 -18 4.11 3.33 -2 4 -18 -0.27 2.95 -2 4 -18 0.14 3.52 -2 4 -18 3.69 2.44 -3 4 -18 8.85 3.17 -3 4 -18 6.95 3.04 -4 4 -18 4.64 2.63 -4 4 -18 -1.19 2.65 4 -4 18 0.55 3.05 3 3 -18 0.78 1.25 3 3 -18 1.11 2.17 3 3 -18 4.79 3.48 3 3 -18 3.43 1.93 2 3 -18 13.98 3.22 2 3 -18 14.75 4.45 2 3 -18 13.34 2.96 1 3 -18 2.35 2.29 1 3 -18 4.41 3.40 1 3 -18 3.96 2.15 1 3 -18 3.98 2.21 0 3 -18 3.44 2.09 0 3 -18 -3.22 2.53 0 3 -18 6.18 3.78 -1 3 -18 3.14 2.87 -1 3 -18 2.86 2.38 -1 3 -18 -3.57 2.58 -2 3 -18 -3.34 1.87 -2 3 -18 1.08 3.32 -3 3 -18 6.51 3.58 -3 3 -18 17.52 3.67 -4 3 -18 9.57 2.98 -4 3 -18 8.29 3.71 4 -3 18 15.17 4.12 4 2 -18 3.41 5.20 4 2 -18 3.39 2.06 4 2 -18 -0.14 1.50 4 2 -18 3.81 2.42 -4 -2 18 10.20 4.80 3 2 -18 2.55 2.03 3 2 -18 7.72 2.68 3 2 -18 5.75 2.14 3 2 -18 5.90 3.62 -3 -2 18 12.15 3.63 2 2 -18 3.57 2.39 2 2 -18 2.11 3.63 2 2 -18 1.44 2.10 2 2 -18 0.97 1.86 -2 -2 18 3.94 2.76 1 2 -18 17.91 5.14 1 2 -18 8.86 3.40 1 2 -18 14.59 3.06 1 2 -18 16.32 3.28 -1 -2 18 11.93 3.28 0 2 -18 1.87 2.34 0 2 -18 6.44 3.48 0 2 -18 -2.07 2.56 0 2 -18 -2.01 1.72 0 -2 18 0.42 2.70 -1 2 -18 1.10 3.30 -1 2 -18 -0.18 2.00 -1 2 -18 -3.62 3.04 1 -2 18 -0.80 4.49 -2 2 -18 -2.76 2.57 -2 2 -18 1.38 2.11 -3 2 -18 -4.67 2.66 -3 2 -18 0.05 2.56 4 1 -18 4.22 4.02 4 1 -18 3.41 2.28 4 1 -18 1.28 1.95 4 1 -18 -0.64 1.68 -4 -1 18 4.13 3.03 3 1 -18 11.02 5.06 3 1 -18 13.84 3.02 3 1 -18 10.87 4.05 3 1 -18 10.05 2.87 -3 -1 18 10.04 3.59 2 1 -18 10.37 3.05 2 1 -18 17.60 3.30 2 1 -18 10.61 3.87 2 1 -18 10.67 4.59 -2 -1 18 9.94 3.33 1 1 -18 4.85 3.50 1 1 -18 4.28 2.47 1 1 -18 10.09 3.16 0 1 -18 14.72 3.34 0 1 -18 9.34 3.97 0 1 -18 10.13 2.60 0 1 -18 12.91 4.32 0 -1 18 14.72 3.10 -1 1 -18 -4.65 2.79 -1 1 -18 7.93 2.73 1 -1 18 0.35 2.49 -2 1 -18 -2.20 2.77 -2 1 -18 4.40 2.25 -3 1 -18 -2.60 4.49 -3 1 -18 1.01 2.28 4 0 -18 0.85 3.62 4 0 -18 3.07 2.02 4 0 -18 2.30 2.23 4 0 -18 6.44 3.21 -4 0 18 -1.99 2.09 3 0 -18 2.37 2.85 3 0 -18 2.37 2.07 3 0 -18 1.02 1.66 3 0 -18 2.37 4.11 -3 0 18 -1.99 1.91 2 0 -18 11.06 2.95 2 0 -18 6.66 3.35 2 0 -18 9.23 2.37 2 0 -18 11.14 4.11 -2 0 18 5.39 2.28 1 0 -18 8.43 3.80 1 0 -18 8.54 2.42 1 0 -18 14.27 3.40 -1 0 18 11.04 2.56 0 0 -18 11.10 2.77 0 0 -18 3.75 3.29 0 0 -18 8.42 3.17 0 0 18 9.27 2.69 -1 0 -18 7.35 3.85 -1 0 -18 9.70 2.68 1 0 18 6.84 2.86 -2 0 -18 3.55 2.20 -2 0 -18 2.97 3.55 4 -1 -18 0.03 3.02 4 -1 -18 5.30 3.58 4 -1 -18 1.62 1.65 4 -1 -18 -1.60 1.95 -4 1 18 -2.28 1.80 3 -1 -18 7.47 2.06 3 -1 -18 8.00 2.87 3 -1 -18 -1.72 4.30 -3 1 18 -1.36 1.55 2 -1 -18 5.38 2.39 2 -1 -18 3.53 1.85 -2 1 18 2.41 1.86 1 -1 -18 12.91 2.49 1 -1 -18 11.56 3.34 1 -1 -18 6.22 6.03 -1 1 18 9.10 2.42 0 -1 -18 -3.39 4.35 0 -1 -18 -0.29 2.37 0 -1 -18 2.00 1.91 0 1 18 -1.20 2.02 -1 -1 -18 -0.51 3.01 -1 -1 -18 9.36 2.68 3 -2 -18 4.05 2.82 3 -2 -18 8.11 3.99 3 -2 -18 1.37 1.40 2 -2 -18 -3.89 2.79 2 -2 -18 1.73 2.32 -2 2 18 0.06 1.57 1 -2 -18 -2.46 3.07 1 -2 -18 1.22 1.66 1 -2 -18 -1.41 2.60 -1 2 18 -2.79 1.96 0 -2 -18 7.08 4.00 0 -2 -18 10.26 2.43 0 4 -19 -0.11 3.05 0 4 -19 -3.00 2.52 0 4 -19 0.15 1.96 0 4 -19 -0.71 3.04 -1 4 -19 5.29 3.95 -1 4 -19 -1.95 2.97 -1 4 -19 2.80 2.64 1 3 -19 6.34 2.57 1 3 -19 4.98 2.69 1 3 -19 1.68 2.09 1 3 -19 1.83 3.63 0 3 -19 1.98 2.10 0 3 -19 3.05 2.88 0 3 -19 1.29 3.64 0 3 -19 -0.28 2.52 -1 3 -19 0.48 3.30 -1 3 -19 2.61 2.51 -2 3 -19 0.89 3.74 2 2 -19 6.14 2.39 2 2 -19 3.64 2.40 2 2 -19 4.45 4.04 2 2 -19 6.83 2.89 1 2 -19 1.28 2.14 1 2 -19 0.89 2.41 1 2 -19 6.18 5.92 1 2 -19 2.26 2.84 0 2 -19 -4.87 4.16 0 2 -19 1.04 2.29 0 2 -19 1.47 2.17 0 2 -19 -0.53 3.70 -1 2 -19 -0.40 2.49 -1 2 -19 6.18 5.56 2 1 -19 10.87 2.84 2 1 -19 10.51 4.60 2 1 -19 5.82 3.34 2 1 -19 9.16 2.66 -2 -1 19 5.45 3.11 1 1 -19 9.76 2.94 1 1 -19 9.36 4.72 1 1 -19 9.24 2.85 -1 -1 19 8.82 3.19 0 1 -19 1.51 2.12 0 1 -19 -1.96 3.64 0 1 -19 0.83 2.32 0 -1 19 4.93 3.02 -1 1 -19 2.94 3.71 2 0 -19 -3.40 3.18 1 0 -19 4.22 3.54 1 0 -19 7.90 3.70 0 0 0 0.00 0.00 ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.24960(5) 0.69631(5) 0.19849(3) 0.02261(11) Uani 1 1 d . . . . . As1 As 0.36553(6) 0.62552(5) 0.31787(4) 0.02050(13) Uani 1 1 d . . . . . O1 O 0.0399(4) 0.5280(4) 0.2174(3) 0.0332(9) Uani 1 1 d . . . . . O2 O 0.5611(5) 0.9441(5) 0.1880(3) 0.0550(13) Uani 1 1 d . . . . . N1 N 0.0957(6) 0.7155(5) 0.0960(3) 0.0298(10) Uani 1 1 d . . . . . C1 C -0.0786(7) 0.5043(6) 0.1556(4) 0.0309(13) Uani 1 1 d . . . . . C2 C -0.2291(7) 0.3905(7) 0.1535(5) 0.0410(15) Uani 1 1 d . . . . . H2 H -0.248801 0.323930 0.197003 0.049 Uiso 1 1 calc R U . . . C3 C -0.3525(8) 0.3717(8) 0.0886(5) 0.0481(17) Uani 1 1 d . . . . . H3 H -0.455064 0.292999 0.089057 0.058 Uiso 1 1 calc R U . . . C4 C -0.3294(8) 0.4627(8) 0.0251(4) 0.0484(18) Uani 1 1 d . . . . . H4 H -0.414204 0.445224 -0.020111 0.058 Uiso 1 1 calc R U . . . C5 C -0.1797(7) 0.5837(7) 0.0256(4) 0.0364(14) Uani 1 1 d . . . . . C6 C -0.0541(7) 0.6032(6) 0.0903(4) 0.0306(13) Uani 1 1 d . . . . . C7 C -0.1439(9) 0.6868(9) -0.0355(4) 0.0515(19) Uani 1 1 d . . . . . H7 H -0.224077 0.676139 -0.081852 0.062 Uiso 1 1 calc R U . . . C8 C 0.0042(9) 0.8028(8) -0.0298(4) 0.0437(16) Uani 1 1 d . . . . . H8 H 0.025638 0.874419 -0.070091 0.052 Uiso 1 1 calc R U . . . C9 C 0.1255(8) 0.8145(7) 0.0371(4) 0.0374(14) Uani 1 1 d . . . . . C10 C 0.2865(8) 0.9405(7) 0.0394(4) 0.0464(16) Uani 1 1 d . . . . . H10A H 0.318792 1.003979 0.102864 0.070 Uiso 1 1 calc R U . . . H10B H 0.283186 1.002740 -0.006292 0.070 Uiso 1 1 calc R U . . . H10C H 0.363170 0.897533 0.022996 0.070 Uiso 1 1 calc R U . . . C11 C 0.4393(7) 0.8470(6) 0.1900(4) 0.0360(14) Uani 1 1 d . . . . . C12 C 0.5934(6) 0.7119(5) 0.3481(3) 0.0223(10) Uani 1 1 d . . . . . C13 C 0.6902(6) 0.7255(5) 0.2759(4) 0.0275(12) Uani 1 1 d . . . . . H13 H 0.645494 0.698478 0.212034 0.033 Uiso 1 1 calc R U . . . C14 C 0.8534(7) 0.7790(6) 0.2970(4) 0.0333(13) Uani 1 1 d . . . . . H14 H 0.919786 0.788502 0.247169 0.040 Uiso 1 1 calc R U . . . C15 C 0.9194(6) 0.8181(6) 0.3886(4) 0.0348(13) Uani 1 1 d . . . . . H15 H 1.031004 0.855036 0.402668 0.042 Uiso 1 1 calc R U . . . C16 C 0.8220(6) 0.8031(6) 0.4599(4) 0.0308(12) Uani 1 1 d . . . . . H16 H 0.867261 0.829268 0.523585 0.037 Uiso 1 1 calc R U . . . C17 C 0.6598(6) 0.7509(5) 0.4409(4) 0.0277(12) Uani 1 1 d . . . . . H17 H 0.594162 0.741652 0.491130 0.033 Uiso 1 1 calc R U . . . C18 C 0.3154(6) 0.4086(5) 0.3011(3) 0.0211(10) Uani 1 1 d . . . . . C19 C 0.4320(6) 0.3592(6) 0.3139(4) 0.0311(12) Uani 1 1 d . . . . . H19 H 0.539454 0.430909 0.330156 0.037 Uiso 1 1 calc R U . . . C20 C 0.3934(7) 0.2057(6) 0.3032(4) 0.0342(13) Uani 1 1 d . . . . . H20 H 0.474551 0.172790 0.313294 0.041 Uiso 1 1 calc R U . . . C21 C 0.2386(6) 0.0991(6) 0.2779(4) 0.0283(12) Uani 1 1 d . . . . . H21 H 0.212590 -0.006595 0.269704 0.034 Uiso 1 1 calc R U . . . C22 C 0.1214(6) 0.1504(6) 0.2648(4) 0.0295(12) Uani 1 1 d . . . . . H22 H 0.013961 0.078841 0.248159 0.035 Uiso 1 1 calc R U . . . C23 C 0.1599(6) 0.3053(6) 0.2758(4) 0.0275(11) Uani 1 1 d . . . . . H23 H 0.079580 0.339322 0.266003 0.033 Uiso 1 1 calc R U . . . C24 C 0.2934(6) 0.6701(5) 0.4395(3) 0.0226(11) Uani 1 1 d . . . . . C25 C 0.2276(6) 0.5625(6) 0.4944(4) 0.0292(12) Uani 1 1 d . . . . . H25 H 0.214827 0.461025 0.472537 0.035 Uiso 1 1 calc R U . . . C26 C 0.1801(6) 0.6015(6) 0.5812(4) 0.0320(13) Uani 1 1 d . . . . . H26 H 0.133876 0.526985 0.618758 0.038 Uiso 1 1 calc R U . . . C27 C 0.2003(6) 0.7489(6) 0.6128(4) 0.0313(12) Uani 1 1 d . . . . . H27 H 0.169009 0.776127 0.672772 0.038 Uiso 1 1 calc R U . . . C28 C 0.2649(7) 0.8567(6) 0.5589(4) 0.0348(13) Uani 1 1 d . . . . . H28 H 0.277994 0.958107 0.581389 0.042 Uiso 1 1 calc R U . . . C29 C 0.3116(6) 0.8180(6) 0.4707(4) 0.0293(12) Uani 1 1 d . . . . . H29 H 0.355369 0.892203 0.432594 0.035 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0262(2) 0.0215(2) 0.0212(2) 0.00410(16) -0.00099(17) 0.01128(18) As1 0.0192(3) 0.0194(3) 0.0219(3) 0.0048(2) 0.0003(2) 0.0069(2) O1 0.026(2) 0.032(2) 0.039(2) 0.0122(18) -0.0060(18) 0.0083(18) O2 0.043(3) 0.044(3) 0.067(3) 0.026(2) -0.001(2) 0.002(2) N1 0.043(3) 0.028(2) 0.023(2) 0.0063(19) 0.004(2) 0.018(2) C1 0.030(3) 0.030(3) 0.034(3) -0.003(2) -0.005(2) 0.018(3) C2 0.033(3) 0.037(3) 0.050(4) -0.002(3) -0.004(3) 0.016(3) C3 0.031(4) 0.051(4) 0.054(4) -0.017(3) -0.008(3) 0.020(3) C4 0.041(4) 0.073(5) 0.037(4) -0.016(3) -0.011(3) 0.041(4) C5 0.046(4) 0.053(4) 0.022(3) -0.008(3) -0.005(3) 0.039(3) C6 0.033(3) 0.037(3) 0.025(3) -0.005(2) -0.001(2) 0.023(3) C7 0.069(5) 0.086(5) 0.022(3) -0.002(3) -0.009(3) 0.061(5) C8 0.068(5) 0.058(4) 0.025(3) 0.011(3) -0.003(3) 0.046(4) C9 0.066(4) 0.042(3) 0.019(3) 0.007(2) 0.005(3) 0.037(3) C10 0.067(5) 0.045(4) 0.033(3) 0.016(3) 0.003(3) 0.025(4) C11 0.040(4) 0.031(3) 0.037(3) 0.009(3) -0.005(3) 0.014(3) C12 0.019(3) 0.017(2) 0.026(3) 0.003(2) 0.000(2) 0.003(2) C13 0.026(3) 0.022(2) 0.027(3) -0.001(2) 0.000(2) 0.005(2) C14 0.028(3) 0.021(3) 0.048(4) 0.004(3) 0.011(3) 0.008(2) C15 0.018(3) 0.027(3) 0.056(4) 0.005(3) 0.001(3) 0.007(2) C16 0.032(3) 0.022(3) 0.034(3) 0.008(2) -0.006(2) 0.006(2) C17 0.030(3) 0.021(2) 0.031(3) 0.006(2) 0.002(2) 0.009(2) C18 0.024(3) 0.020(2) 0.020(2) 0.007(2) 0.005(2) 0.008(2) C19 0.024(3) 0.025(3) 0.044(3) 0.006(2) 0.003(2) 0.010(2) C20 0.028(3) 0.030(3) 0.048(4) 0.007(3) 0.001(3) 0.015(3) C21 0.033(3) 0.026(3) 0.026(3) 0.002(2) 0.009(2) 0.013(2) C22 0.024(3) 0.023(3) 0.036(3) 0.010(2) 0.001(2) 0.003(2) C23 0.026(3) 0.027(3) 0.033(3) 0.011(2) 0.001(2) 0.013(2) C24 0.018(3) 0.021(2) 0.028(3) 0.003(2) -0.001(2) 0.008(2) C25 0.026(3) 0.019(2) 0.041(3) 0.008(2) 0.003(2) 0.007(2) C26 0.027(3) 0.039(3) 0.027(3) 0.008(2) 0.009(2) 0.010(3) C27 0.026(3) 0.042(3) 0.028(3) 0.003(3) 0.007(2) 0.019(3) C28 0.041(3) 0.029(3) 0.038(3) 0.000(3) 0.006(3) 0.022(3) C29 0.035(3) 0.023(3) 0.036(3) 0.011(2) 0.005(3) 0.017(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Rh1 As1 86.54(10) . . O1 Rh1 N1 79.79(16) . . N1 Rh1 As1 166.31(12) . . C11 Rh1 As1 90.18(18) . . C11 Rh1 O1 176.2(2) . . C11 Rh1 N1 103.5(2) . . C12 As1 Rh1 121.39(14) . . C12 As1 C18 100.4(2) . . C12 As1 C24 102.1(2) . . C18 As1 Rh1 115.61(14) . . C24 As1 Rh1 111.63(14) . . C24 As1 C18 103.43(19) . . C1 O1 Rh1 113.7(3) . . C6 N1 Rh1 111.0(3) . . C9 N1 Rh1 130.4(4) . . C9 N1 C6 118.6(5) . . O1 C1 C2 122.8(5) . . O1 C1 C6 119.2(5) . . C2 C1 C6 117.9(5) . . C1 C2 H2 119.5 . . C1 C2 C3 121.0(6) . . C3 C2 H2 119.5 . . C2 C3 H3 119.3 . . C4 C3 C2 121.4(6) . . C4 C3 H3 119.3 . . C3 C4 H4 119.9 . . C3 C4 C5 120.2(6) . . C5 C4 H4 119.9 . . C6 C5 C4 118.9(6) . . C7 C5 C4 124.9(6) . . C7 C5 C6 116.2(6) . . N1 C6 C1 115.9(5) . . N1 C6 C5 123.6(5) . . C5 C6 C1 120.5(5) . . C5 C7 H7 119.3 . . C8 C7 C5 121.4(6) . . C8 C7 H7 119.3 . . C7 C8 H8 120.5 . . C7 C8 C9 119.1(6) . . C9 C8 H8 120.5 . . N1 C9 C8 121.0(6) . . N1 C9 C10 121.6(5) . . C8 C9 C10 117.4(5) . . C9 C10 H10A 109.5 . . C9 C10 H10B 109.5 . . C9 C10 H10C 109.5 . . H10A C10 H10B 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . O2 C11 Rh1 177.6(5) . . C13 C12 As1 119.4(4) . . C13 C12 C17 119.6(5) . . C17 C12 As1 120.9(4) . . C12 C13 H13 120.1 . . C12 C13 C14 119.8(5) . . C14 C13 H13 120.1 . . C13 C14 H14 119.6 . . C15 C14 C13 120.8(5) . . C15 C14 H14 119.6 . . C14 C15 H15 120.5 . . C14 C15 C16 119.0(5) . . C16 C15 H15 120.5 . . C15 C16 H16 119.3 . . C15 C16 C17 121.4(5) . . C17 C16 H16 119.3 . . C12 C17 H17 120.3 . . C16 C17 C12 119.5(5) . . C16 C17 H17 120.3 . . C19 C18 As1 121.2(4) . . C19 C18 C23 120.3(5) . . C23 C18 As1 118.5(4) . . C18 C19 H19 119.9 . . C18 C19 C20 120.2(5) . . C20 C19 H19 119.9 . . C19 C20 H20 119.5 . . C19 C20 C21 121.0(5) . . C21 C20 H20 119.5 . . C20 C21 H21 120.8 . . C20 C21 C22 118.4(5) . . C22 C21 H21 120.8 . . C21 C22 H22 119.6 . . C23 C22 C21 120.8(5) . . C23 C22 H22 119.6 . . C18 C23 C22 119.4(5) . . C18 C23 H23 120.3 . . C22 C23 H23 120.3 . . C25 C24 As1 122.9(4) . . C25 C24 C29 120.2(5) . . C29 C24 As1 116.9(4) . . C24 C25 H25 119.9 . . C24 C25 C26 120.3(5) . . C26 C25 H25 119.9 . . C25 C26 H26 120.2 . . C27 C26 C25 119.6(5) . . C27 C26 H26 120.2 . . C26 C27 H27 119.6 . . C28 C27 C26 120.7(5) . . C28 C27 H27 119.6 . . C27 C28 H28 119.9 . . C27 C28 C29 120.1(5) . . C29 C28 H28 119.9 . . C24 C29 C28 119.1(5) . . C24 C29 H29 120.4 . . C28 C29 H29 120.4 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Rh1 As1 2.3554(7) . Rh1 O1 2.034(4) . Rh1 N1 2.117(4) . Rh1 C11 1.800(6) . As1 C12 1.934(5) . As1 C18 1.956(5) . As1 C24 1.940(5) . O1 C1 1.317(6) . O2 C11 1.147(7) . N1 C6 1.365(7) . N1 C9 1.348(7) . C1 C2 1.382(8) . C1 C6 1.422(8) . C2 H2 0.9500 . C2 C3 1.393(8) . C3 H3 0.9500 . C3 C4 1.348(9) . C4 H4 0.9500 . C4 C5 1.409(9) . C5 C6 1.406(8) . C5 C7 1.398(9) . C7 H7 0.9500 . C7 C8 1.369(10) . C8 H8 0.9500 . C8 C9 1.421(8) . C9 C10 1.494(9) . C10 H10A 0.9800 . C10 H10B 0.9800 . C10 H10C 0.9800 . C12 C13 1.380(7) . C12 C17 1.384(7) . C13 H13 0.9500 . C13 C14 1.390(7) . C14 H14 0.9500 . C14 C15 1.368(8) . C15 H15 0.9500 . C15 C16 1.372(8) . C16 H16 0.9500 . C16 C17 1.380(7) . C17 H17 0.9500 . C18 C19 1.376(7) . C18 C23 1.377(7) . C19 H19 0.9500 . C19 C20 1.380(7) . C20 H20 0.9500 . C20 C21 1.380(7) . C21 H21 0.9500 . C21 C22 1.395(7) . C22 H22 0.9500 . C22 C23 1.392(7) . C23 H23 0.9500 . C24 C25 1.377(7) . C24 C29 1.384(7) . C25 H25 0.9500 . C25 C26 1.384(7) . C26 H26 0.9500 . C26 C27 1.375(7) . C27 H27 0.9500 . C27 C28 1.367(8) . C28 H28 0.9500 . C28 C29 1.397(7) . C29 H29 0.9500 . 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 Rh1 O1 C1 C2 177.0(4) . . . . Rh1 O1 C1 C6 -5.8(6) . . . . Rh1 N1 C6 C1 3.3(6) . . . . Rh1 N1 C6 C5 -177.2(4) . . . . Rh1 N1 C9 C8 177.3(4) . . . . Rh1 N1 C9 C10 -2.8(8) . . . . As1 C12 C13 C14 -176.1(4) . . . . As1 C12 C17 C16 175.9(4) . . . . As1 C18 C19 C20 179.0(4) . . . . As1 C18 C23 C22 -179.1(4) . . . . As1 C24 C25 C26 179.2(4) . . . . As1 C24 C29 C28 -178.5(4) . . . . O1 C1 C2 C3 178.2(5) . . . . O1 C1 C6 N1 1.5(7) . . . . O1 C1 C6 C5 -178.0(5) . . . . C1 C2 C3 C4 0.6(9) . . . . C2 C1 C6 N1 178.9(5) . . . . C2 C1 C6 C5 -0.6(7) . . . . C2 C3 C4 C5 -2.5(9) . . . . C3 C4 C5 C6 2.8(8) . . . . C3 C4 C5 C7 -178.4(6) . . . . C4 C5 C6 N1 179.3(5) . . . . C4 C5 C6 C1 -1.3(8) . . . . C4 C5 C7 C8 179.2(6) . . . . C5 C7 C8 C9 2.6(9) . . . . C6 N1 C9 C8 -0.1(7) . . . . C6 N1 C9 C10 179.9(5) . . . . C6 C1 C2 C3 1.0(8) . . . . C6 C5 C7 C8 -2.0(8) . . . . C7 C5 C6 N1 0.4(8) . . . . C7 C5 C6 C1 179.9(5) . . . . C7 C8 C9 N1 -1.5(8) . . . . C7 C8 C9 C10 178.6(6) . . . . C9 N1 C6 C1 -178.9(5) . . . . C9 N1 C6 C5 0.6(8) . . . . C12 C13 C14 C15 0.2(8) . . . . C13 C12 C17 C16 0.2(7) . . . . C13 C14 C15 C16 0.3(8) . . . . C14 C15 C16 C17 -0.5(8) . . . . C15 C16 C17 C12 0.3(8) . . . . C17 C12 C13 C14 -0.4(7) . . . . C18 C19 C20 C21 1.2(9) . . . . C19 C18 C23 C22 1.1(8) . . . . C19 C20 C21 C22 -0.9(8) . . . . C20 C21 C22 C23 0.7(8) . . . . C21 C22 C23 C18 -0.8(8) . . . . C23 C18 C19 C20 -1.2(8) . . . . C24 C25 C26 C27 -0.6(8) . . . . C25 C24 C29 C28 1.0(8) . . . . C25 C26 C27 C28 0.8(8) . . . . C26 C27 C28 C29 -0.1(9) . . . . C27 C28 C29 C24 -0.8(8) . . . . C29 C24 C25 C26 -0.4(8) . . . .