#------------------------------------------------------------------------------ #$Date: 2020-03-28 00:25:00 +0200 (Sat, 28 Mar 2020) $ #$Revision: 249788 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/75/4517522.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_4517522 loop_ _publ_author_name 'Xu, Wen-Bin' 'Ghorai, Samir' 'Huang, Wenyu' 'Li, Changkun' _publ_section_title ; Rh(I)/Bisoxazolinephosphine-Catalyzed Regio- and Enantioselective Allylic Substitutions ; _journal_name_full 'ACS Catalysis' _journal_page_first 4491 _journal_paper_doi 10.1021/acscatal.0c00712 _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_moiety 'C38 H45 N2 O2 P Rh, C F3 O3 S' _chemical_formula_sum 'C39 H45 F3 N2 O5 P Rh S' _chemical_formula_weight 844.71 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 90 _cell_angle_beta 105.173(11) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.0207(15) _cell_length_b 19.056(3) _cell_length_c 10.3059(10) _cell_measurement_reflns_used 9872 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 68.25 _cell_measurement_theta_min 4.57 _cell_volume 1899.4(5) _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0342 _diffrn_reflns_av_unetI/netI 0.0478 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 21435 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.324 _diffrn_reflns_theta_min 4.445 _exptl_absorpt_coefficient_mu 5.059 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.477 _exptl_crystal_description block _exptl_crystal_F_000 872 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.180 _exptl_transmission_factor_max 0.7531 _exptl_transmission_factor_min 0.5297 _refine_diff_density_max 0.610 _refine_diff_density_min -0.449 _refine_diff_density_rms 0.062 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.051(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 474 _refine_ls_number_reflns 6686 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.0333 _refine_ls_R_factor_gt 0.0325 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.1877P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0876 _refine_ls_wR_factor_ref 0.0888 _reflns_Friedel_coverage 0.938 _reflns_Friedel_fraction_full 0.996 _reflns_Friedel_fraction_max 0.995 _reflns_number_gt 6523 _reflns_number_total 6686 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cs0c00712_si_002.cif _cod_data_source_block t_b _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 4517522 _shelx_shelxl_version_number 2016/6 _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_min 0.431 _shelx_estimated_absorpt_t_max 0.463 _shelx_res_file ; TITL t_b.res in P2(1) t_b.res created by SHELXL-2016/6 at 09:38:03 on 28-Nov-2018 REM Old TITL t in P2(1) REM SHELXT solution in P2(1) REM R1 0.107, Rweak 0.030, Alpha 0.028, Orientation as input REM Flack x = 0.083 ( 0.004 ) from Parsons' quotients REM Formula found by SHELXT: C34 N7 O7 P2 Rh CELL 1.54178 10.0207 19.0563 10.3059 90.000 105.173 90.000 ZERR 2.000 0.0015 0.0031 0.0010 0.000 0.011 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H N O P RH F S UNIT 78 90 4 10 2 2 6 2 ACTA size 0.20 0.20 0.18 conf TEMP 23.440 L.S. 10 twin BOND $H LIST 6 FMAP 2 PLAN 20 WGHT 0.057400 0.187700 BASF 0.05146 FVAR 0.69654 0.54995 RH1 6 0.596879 0.656468 0.397573 11.00000 0.03391 0.03766 = 0.05625 -0.00043 0.01665 -0.00011 P1 5 0.578724 0.538413 0.419876 11.00000 0.03727 0.03802 = 0.04642 -0.00148 0.01285 0.00020 F1 7 0.174943 0.302077 -0.111427 11.00000 0.30221 0.34213 = 0.15263 -0.08892 0.14454 -0.13409 S1 8 0.066895 0.268466 0.077709 11.00000 0.08141 0.11236 = 0.09380 -0.01386 0.01777 -0.00519 O1 4 0.163146 0.535221 0.099782 11.00000 0.04656 0.10562 = 0.07060 0.01792 0.00227 -0.00394 C1 1 0.460667 0.675980 0.523510 11.00000 0.04673 0.04323 = 0.07503 -0.00968 0.03389 -0.00304 AFIX 13 H1 2 0.436953 0.634058 0.567858 11.00000 -1.20000 AFIX 0 N1 3 0.785378 0.632268 0.350687 11.00000 0.03576 0.05065 = 0.05377 0.00258 0.01545 0.00073 F2 7 0.310926 0.314031 0.083200 11.00000 0.08562 0.24153 = 0.19687 0.04488 0.00194 -0.04049 O2 4 0.939312 0.583639 0.256209 11.00000 0.04250 0.07354 = 0.07699 -0.00316 0.03204 -0.00104 C2 1 0.385782 0.683122 0.387414 11.00000 0.03205 0.04809 = 0.08238 -0.00720 0.01925 0.00259 AFIX 13 H2 2 0.321305 0.644338 0.355568 11.00000 -1.20000 AFIX 0 N2 3 0.387576 0.565798 0.160200 11.00000 0.05328 0.06213 = 0.05587 -0.00211 0.01687 -0.00747 C3 1 0.338448 0.751191 0.316740 11.00000 0.04581 0.05683 = 0.09430 -0.00179 0.01222 0.00973 AFIX 23 H3A 2 0.321157 0.784609 0.381456 11.00000 -1.20000 H3B 2 0.251842 0.743390 0.249475 11.00000 -1.20000 AFIX 0 part 1 O3 4 0.068142 0.311641 0.196695 21.00000 0.13695 part 2 O3A 4 0.124478 0.266670 0.212721 -21.00000 0.12660 part 0 F3 7 0.157459 0.381619 0.010470 11.00000 0.35187 0.11203 = 0.32686 0.05209 0.11674 0.02934 C4 1 0.443710 0.783079 0.248029 11.00000 0.06444 0.05480 = 0.08667 0.01357 0.01261 0.01286 AFIX 23 H4A 2 0.422312 0.766877 0.155647 11.00000 -1.20000 H4B 2 0.434070 0.833744 0.246391 11.00000 -1.20000 AFIX 0 O4 4 -0.054661 0.269740 -0.014838 11.00000 0.09349 0.26061 = 0.16618 -0.02085 0.00511 -0.02857 C7 1 0.577915 0.794950 0.554464 11.00000 0.05590 0.04476 = 0.07818 -0.01470 0.01737 -0.00453 AFIX 23 H7A 2 0.505151 0.827068 0.510082 11.00000 -1.20000 H7B 2 0.642891 0.820722 0.624570 11.00000 -1.20000 AFIX 0 C6 1 0.651172 0.768635 0.454053 11.00000 0.04868 0.03926 = 0.07479 -0.00334 0.01564 -0.00967 AFIX 13 H6 2 0.750749 0.778158 0.478947 11.00000 -1.20000 AFIX 0 C5 1 0.593519 0.764219 0.317614 11.00000 0.06092 0.04171 = 0.07754 0.01122 0.02702 0.00048 AFIX 13 H5 2 0.658660 0.772323 0.262911 11.00000 -1.20000 AFIX 0 O5 4 0.119182 0.200498 0.081114 11.00000 0.22202 0.11376 = 0.57202 0.13051 0.14627 0.02548 C8 1 0.515671 0.735921 0.617550 11.00000 0.06974 0.05517 = 0.07410 -0.01819 0.03178 -0.00501 AFIX 23 H8A 2 0.585560 0.717969 0.694119 11.00000 -1.20000 H8B 2 0.440915 0.754704 0.650785 11.00000 -1.20000 AFIX 0 C9 1 0.699591 0.509266 0.576483 11.00000 0.03911 0.04932 = 0.05489 0.00242 0.01202 -0.00213 C10 1 0.736762 0.555528 0.684305 11.00000 0.05063 0.06047 = 0.05695 -0.00317 0.01143 0.00245 AFIX 43 H10 2 0.700593 0.600746 0.674830 11.00000 -1.20000 AFIX 0 C12 1 0.880092 0.469129 0.819090 11.00000 0.06743 0.08662 = 0.06659 0.01790 0.00366 0.00066 AFIX 43 H12 2 0.938599 0.455321 0.900888 11.00000 -1.20000 AFIX 0 C11 1 0.826210 0.535912 0.805274 11.00000 0.06184 0.09632 = 0.04795 -0.00404 0.00657 -0.00682 AFIX 43 H11 2 0.849640 0.567499 0.876416 11.00000 -1.20000 AFIX 0 C14 1 0.756359 0.442791 0.592647 11.00000 0.06109 0.05154 = 0.06833 0.00187 -0.00012 -0.00150 AFIX 43 H14 2 0.733165 0.410799 0.522169 11.00000 -1.20000 AFIX 0 C13 1 0.849087 0.423088 0.715029 11.00000 0.07153 0.05771 = 0.07964 0.01235 -0.00753 0.00439 AFIX 43 H13 2 0.888961 0.378680 0.724541 11.00000 -1.20000 AFIX 0 C15 1 0.638719 0.487274 0.295502 11.00000 0.04499 0.04763 = 0.04801 -0.00101 0.01292 0.00725 C17 1 0.633898 0.380687 0.167147 11.00000 0.08270 0.05980 = 0.07657 -0.02255 0.02576 -0.00109 AFIX 43 H17 2 0.595736 0.336815 0.140703 11.00000 -1.20000 AFIX 0 C16 1 0.581784 0.421115 0.256168 11.00000 0.06019 0.05132 = 0.06483 -0.01027 0.02161 -0.00040 AFIX 43 H16 2 0.509887 0.404145 0.288923 11.00000 -1.20000 AFIX 0 C19 1 0.795910 0.471003 0.156317 11.00000 0.04925 0.08065 = 0.06223 -0.01806 0.02163 0.00820 AFIX 43 H19 2 0.866230 0.487828 0.121103 11.00000 -1.20000 AFIX 0 C18 1 0.738377 0.404246 0.119135 11.00000 0.07227 0.07438 = 0.08405 -0.03114 0.03332 0.00426 AFIX 43 H18 2 0.772643 0.376315 0.061209 11.00000 -1.20000 AFIX 0 C20 1 0.746624 0.511818 0.246512 11.00000 0.03921 0.05906 = 0.04534 -0.00123 0.01042 0.01009 C21 1 0.818195 0.579452 0.287696 11.00000 0.03488 0.05727 = 0.05125 0.00361 0.01351 0.00776 C22 1 0.993092 0.653404 0.293196 11.00000 0.04675 0.07064 = 0.08341 0.00107 0.02853 -0.00545 AFIX 23 H22A 2 0.981826 0.682951 0.214421 11.00000 -1.20000 H22B 2 1.090258 0.651748 0.341050 11.00000 -1.20000 AFIX 0 C23 1 0.906533 0.680012 0.383293 11.00000 0.03728 0.05455 = 0.07345 0.00355 0.01907 -0.00421 AFIX 13 H23 2 0.875803 0.727963 0.356782 11.00000 -1.20000 AFIX 0 C24 1 0.980083 0.678605 0.535699 11.00000 0.04113 0.07948 = 0.06997 -0.01183 0.01561 -0.00982 AFIX 13 H24 2 0.909675 0.687349 0.584228 11.00000 -1.20000 AFIX 0 C25 1 1.045116 0.607069 0.581506 11.00000 0.05439 0.10479 = 0.07403 0.00561 0.00704 0.00828 AFIX 137 H25A 2 0.978019 0.570771 0.550024 11.00000 -1.50000 H25B 2 1.075019 0.605830 0.677910 11.00000 -1.50000 H25C 2 1.123083 0.599758 0.545303 11.00000 -1.50000 AFIX 0 C26 1 1.084499 0.737067 0.570830 11.00000 0.06712 0.11117 = 0.11667 -0.03662 0.02746 -0.02880 AFIX 137 H26A 2 1.152913 0.731148 0.521643 11.00000 -1.50000 H26B 2 1.128433 0.735983 0.665517 11.00000 -1.50000 H26C 2 1.038700 0.781330 0.547723 11.00000 -1.50000 AFIX 0 C27 1 0.413670 0.498602 0.426459 11.00000 0.04179 0.03769 = 0.05052 -0.00680 0.01556 -0.00173 C28 1 0.404185 0.470345 0.548939 11.00000 0.05615 0.04760 = 0.05182 -0.00305 0.02012 -0.00375 AFIX 43 H28 2 0.480979 0.471156 0.622773 11.00000 -1.20000 AFIX 0 C29 1 0.280038 0.440798 0.561547 11.00000 0.06211 0.05220 = 0.07151 -0.00164 0.03332 -0.00651 AFIX 43 H29 2 0.273585 0.424278 0.644601 11.00000 -1.20000 AFIX 0 C30 1 0.168786 0.436207 0.452491 11.00000 0.05317 0.05190 = 0.08764 -0.00033 0.03089 -0.00832 AFIX 43 H30 2 0.088609 0.413891 0.460005 11.00000 -1.20000 AFIX 0 C31 1 0.174800 0.464586 0.330948 11.00000 0.04558 0.05069 = 0.07914 -0.00404 0.01617 -0.00748 AFIX 43 H31 2 0.097737 0.462013 0.257573 11.00000 -1.20000 AFIX 0 C32 1 0.295403 0.497218 0.316581 11.00000 0.04046 0.04274 = 0.05891 -0.00602 0.01512 0.00111 C33 1 0.289075 0.533338 0.189279 11.00000 0.04559 0.05284 = 0.05364 -0.00622 0.01102 0.00035 C34 1 0.184197 0.573564 -0.014922 11.00000 0.06669 0.11986 = 0.07255 0.02690 0.00753 0.00982 AFIX 23 H34A 2 0.117638 0.611398 -0.039820 11.00000 -1.20000 H34B 2 0.174710 0.542639 -0.091563 11.00000 -1.20000 AFIX 0 C35 1 0.328079 0.601979 0.030018 11.00000 0.08252 0.07305 = 0.06245 0.00455 0.01756 -0.00081 AFIX 13 H35 2 0.322602 0.652294 0.047603 11.00000 -1.20000 AFIX 0 C36 1 0.414966 0.592143 -0.068520 11.00000 0.10647 0.14740 = 0.05870 0.00971 0.03068 -0.02459 AFIX 13 H36 2 0.360007 0.609961 -0.155286 11.00000 -1.20000 AFIX 0 C37 1 0.442620 0.514669 -0.089524 11.00000 0.12606 0.18712 = 0.07686 -0.03369 0.03123 0.02621 AFIX 137 H37A 2 0.360137 0.488013 -0.094516 11.00000 -1.50000 H37B 2 0.515419 0.498115 -0.015564 11.00000 -1.50000 H37C 2 0.469680 0.509205 -0.171688 11.00000 -1.50000 AFIX 0 C38 1 0.541288 0.636515 -0.029501 11.00000 0.09793 0.19312 = 0.11003 0.04510 0.03103 -0.00981 AFIX 137 H38A 2 0.567873 0.650454 -0.108702 11.00000 -1.50000 H38B 2 0.614989 0.610238 0.028404 11.00000 -1.50000 H38C 2 0.522529 0.677490 0.016977 11.00000 -1.50000 AFIX 0 C39 1 0.189507 0.313470 0.006783 11.00000 0.08009 0.09295 = 0.06605 0.00242 0.00274 -0.00299 HKLF 4 REM t_b.res in P2(1) REM R1 = 0.0325 for 6523 Fo > 4sig(Fo) and 0.0333 for all 6686 data REM 474 parameters refined using 1 restraints END WGHT 0.0496 0.3770 REM Highest difference peak 0.610, deepest hole -0.449, 1-sigma level 0.062 Q1 1 0.0219 0.3459 0.0993 11.00000 0.05 0.61 Q2 1 0.2421 0.2418 -0.0441 11.00000 0.05 0.42 Q3 1 0.1361 0.3139 -0.1335 11.00000 0.05 0.38 Q4 1 0.4188 0.6125 -0.1793 11.00000 0.05 0.37 Q5 1 0.9904 0.4725 0.8997 11.00000 0.05 0.34 Q6 1 0.7587 0.5772 0.0409 11.00000 0.05 0.30 Q7 1 0.5982 0.6913 0.3559 11.00000 0.05 0.30 Q8 1 0.6007 0.6240 0.3600 11.00000 0.05 0.27 Q9 1 0.1457 0.2284 0.1937 11.00000 0.05 0.25 Q10 1 0.5718 0.6653 0.4611 11.00000 0.05 0.24 Q11 1 0.4142 0.6857 -0.1646 11.00000 0.05 0.24 Q12 1 0.0200 0.2159 0.0215 11.00000 0.05 0.24 Q13 1 0.6210 0.7150 0.4463 11.00000 0.05 0.24 Q14 1 0.8836 0.5193 0.7799 11.00000 0.05 0.23 Q15 1 0.1261 0.1916 0.0398 11.00000 0.05 0.22 Q16 1 0.3132 0.5807 -0.1945 11.00000 0.05 0.22 Q17 1 0.8617 0.5804 0.8070 11.00000 0.05 0.22 Q18 1 0.4634 0.6542 0.3150 11.00000 0.05 0.21 Q19 1 0.0913 0.2207 0.0338 11.00000 0.05 0.21 Q20 1 0.6033 0.5374 0.3398 11.00000 0.05 0.20 ; _shelx_res_checksum 83367 _shelx_hkl_file ; -1 0 0 3124.99 181.88 1 0 0 2935.11 181.48 2 0 0 349.27 21.10 -2 0 0 316.77 20.60 3 0 0 15.60 2.40 -3 0 0 16.90 2.00 4 0 0 3960.70 239.48 -5 0 0 3665.63 219.18 5 0 0 3574.84 219.98 6 0 0 1875.11 123.99 -6 0 0 2109.89 122.99 -7 0 0 464.25 32.60 7 0 0 506.45 38.30 7 0 0 447.96 33.90 7 0 0 491.65 34.00 8 0 0 175.28 19.00 -8 0 0 185.18 14.60 8 0 0 163.98 15.90 8 0 0 167.78 15.60 9 0 0 483.85 35.20 9 0 0 511.55 40.10 9 0 0 496.95 36.60 10 0 0 262.87 25.50 10 0 0 330.87 24.20 11 0 0 137.19 11.80 11 0 0 102.99 11.60 0 -1 0 0.10 0.10 0 1 0 0.10 0.10 0 1 0 0.20 0.30 -2 -1 0 347.17 22.80 2 -1 0 390.56 23.40 -3 -1 0 2119.39 142.89 3 -1 0 2294.67 143.59 3 1 0 2532.85 143.59 -3 1 0 2531.75 143.19 4 -1 0 710.93 47.00 4 -1 0 795.92 49.40 -4 -1 0 740.13 48.30 4 1 0 819.42 49.10 -4 1 0 829.72 48.70 5 -1 0 681.23 42.90 -5 -1 0 680.63 41.80 5 1 0 645.34 42.50 -5 1 0 620.64 41.90 6 -1 0 427.46 31.00 -6 -1 0 487.35 29.80 -6 1 0 419.86 29.40 6 1 0 410.56 31.10 7 -1 0 870.01 60.29 7 -1 0 1032.90 65.69 7 -1 0 965.10 60.39 -7 -1 0 919.51 59.09 -7 1 0 863.11 58.59 7 1 0 824.22 60.09 7 1 0 895.01 60.19 7 1 0 962.30 65.09 8 -1 0 432.76 35.20 8 -1 0 456.65 35.10 8 -1 0 467.75 38.80 -8 -1 0 431.46 33.70 -8 1 0 508.45 33.70 8 1 0 578.84 40.80 8 1 0 574.34 35.80 8 1 0 492.95 35.60 -9 -1 0 348.27 31.80 9 -1 0 329.67 27.20 9 -1 0 307.97 30.00 9 -1 0 338.07 26.50 9 1 0 390.76 30.80 9 1 0 352.06 26.30 9 1 0 374.46 27.90 10 -1 0 72.69 10.90 10 -1 0 79.09 8.70 10 -1 0 86.49 10.10 10 1 0 85.89 9.90 10 1 0 67.29 10.90 11 -1 0 10.60 3.10 11 1 0 10.20 3.90 11 1 0 14.80 3.70 1 -2 0 2511.05 131.89 -1 -2 0 2290.17 131.79 -1 -2 0 2427.36 132.19 -1 2 0 2109.99 131.89 1 2 0 1992.20 131.69 -1 2 0 1969.30 131.79 1 2 0 2072.89 131.99 -3 -2 0 1015.50 66.79 3 -2 0 1138.19 67.69 -3 2 0 1077.69 66.99 3 2 0 1146.09 67.09 -4 -2 0 821.72 54.59 4 -2 0 901.01 55.69 -4 2 0 846.02 54.89 4 2 0 963.20 55.39 -5 -2 0 2094.69 122.99 -5 2 0 1915.71 122.99 5 2 0 2019.40 123.49 6 -2 0 817.62 57.39 -6 -2 0 948.91 56.29 6 2 0 867.31 58.09 -6 2 0 889.01 56.19 7 -2 0 444.66 32.90 -7 -2 0 495.85 32.10 7 -2 0 521.25 37.70 7 -2 0 479.35 32.90 -7 2 0 389.26 30.60 7 2 0 407.46 36.10 7 2 0 484.55 36.40 8 -2 0 8.90 5.40 8 -2 0 14.30 5.00 8 -2 0 7.40 3.80 -8 -2 0 13.20 3.80 8 2 0 23.10 6.30 8 2 0 22.20 5.50 -8 2 0 19.10 3.80 9 -2 0 153.38 14.60 -9 -2 0 155.88 15.40 9 -2 0 154.18 18.00 9 -2 0 147.09 14.90 10 -2 0 257.47 25.20 10 -2 0 333.27 24.20 10 -2 0 297.47 22.50 10 2 0 264.57 25.40 10 2 0 304.27 23.50 11 -2 0 135.09 11.80 11 -2 0 99.89 11.10 11 2 0 135.49 11.30 11 2 0 99.59 11.60 0 -3 0 0.70 0.50 0 3 0 0.80 0.60 1 3 0 749.92 48.80 1 3 0 855.31 49.50 -1 3 0 825.42 49.30 2 -3 0 1733.23 111.59 -2 -3 0 1663.33 112.09 2 -3 0 1866.61 112.49 2 3 0 2021.40 111.99 -2 3 0 1990.80 112.19 -3 -3 0 1850.01 128.49 3 -3 0 2190.78 129.39 3 3 0 2331.87 128.69 -4 3 0 1035.20 64.89 4 3 0 1065.69 65.09 -5 -3 0 134.29 10.60 5 3 0 136.99 10.80 -5 3 0 131.69 10.40 6 -3 0 182.88 16.40 6 -3 0 197.38 16.30 -6 -3 0 199.48 15.30 6 3 0 220.08 17.20 6 3 0 201.68 19.20 -6 3 0 209.68 15.10 7 -3 0 384.86 30.60 -7 -3 0 385.56 29.30 7 -3 0 412.76 35.20 7 -3 0 415.96 30.40 -7 3 0 466.55 29.00 7 3 0 458.95 31.20 -8 -3 0 605.14 42.30 8 -3 0 579.64 43.50 8 -3 0 644.44 44.10 8 -3 0 629.64 48.70 8 3 0 618.04 43.40 8 3 0 671.73 48.40 -8 3 0 600.74 40.50 9 -3 0 211.38 18.60 9 -3 0 217.38 18.70 9 -3 0 209.48 21.80 9 3 0 193.88 18.10 9 3 0 212.78 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4 13.60 3.60 -9 14 4 23.10 3.30 -9 14 4 20.50 2.90 8 -14 -4 3.60 1.50 8 -14 -4 3.40 2.00 -8 -14 4 5.90 2.10 8 14 -4 5.70 2.90 -8 14 4 11.50 3.90 -8 14 4 10.30 2.40 -8 14 4 7.20 2.50 7 -14 -4 238.18 17.50 -7 -14 4 228.28 17.90 7 -14 -4 243.98 20.20 -7 14 4 231.38 18.70 7 14 -4 242.18 16.80 7 14 -4 233.78 20.10 -7 14 4 254.07 17.60 -7 14 4 239.58 19.70 6 -14 -4 181.88 16.00 -6 -14 4 183.38 16.10 6 -14 -4 183.68 17.70 -6 14 4 232.68 16.10 -6 14 4 244.88 18.90 6 14 -4 232.48 15.90 -6 14 4 199.58 17.20 5 -14 -4 223.18 19.00 -5 -14 4 199.68 19.50 -5 -14 4 215.58 17.10 5 -14 -4 232.68 17.80 -5 -14 4 213.88 15.60 -5 14 4 214.58 18.30 5 14 -4 227.08 16.90 -5 14 4 233.88 19.40 5 14 -4 225.58 15.20 -5 14 4 231.08 16.80 -5 14 4 205.38 21.00 4 -14 -4 124.29 12.50 -4 -14 4 127.49 10.20 -4 -14 4 130.49 14.00 -4 -14 4 133.59 11.30 4 -14 -4 124.29 11.70 4 -14 -4 147.19 12.30 4 14 -4 116.39 10.90 -4 14 4 132.29 12.90 -4 14 4 123.59 10.60 4 14 -4 117.29 9.60 -4 14 4 111.39 12.00 -4 14 4 117.29 14.80 3 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159.98 12.90 5 -2 -9 158.68 12.00 5 2 -9 128.19 11.30 -5 2 9 131.09 12.00 -5 2 9 126.19 12.60 -5 2 9 121.69 12.00 5 2 -9 124.59 10.30 -5 2 9 121.29 13.50 -4 -2 9 35.50 5.50 -4 -2 9 33.90 7.80 4 -2 -9 36.50 6.40 4 -2 -9 44.70 5.10 -4 -2 9 39.70 5.30 4 2 -9 26.10 3.80 4 2 -9 30.00 4.70 -4 2 9 34.20 5.00 -4 2 9 25.30 5.60 -4 2 9 28.80 6.40 -3 -2 9 127.49 12.80 3 -2 -9 132.09 10.90 3 -2 -9 125.19 12.70 -3 -2 9 138.99 12.70 3 -2 -9 130.89 10.10 -3 -2 9 133.09 10.90 -3 2 9 124.19 11.00 3 2 -9 131.59 10.00 -3 2 9 111.19 11.40 -3 2 9 117.69 12.60 3 2 -9 124.29 10.60 2 -2 -9 251.67 16.40 2 -2 -9 239.88 17.10 -2 -2 9 237.88 19.80 -2 -2 9 251.47 19.30 2 -2 -9 243.28 19.50 -2 -2 9 241.18 16.70 -2 2 9 215.28 19.10 2 2 -9 213.28 16.70 -2 2 9 200.78 17.80 2 2 -9 215.68 16.00 -2 2 9 225.58 17.00 -1 -2 9 310.77 21.80 -1 -2 9 274.47 24.70 1 -2 -9 327.17 22.80 -1 -2 9 325.17 24.90 1 -2 -9 313.57 21.80 1 -2 -9 306.77 24.60 1 2 -9 316.77 23.90 -1 2 9 372.36 22.70 -1 2 9 324.37 24.70 -1 2 9 341.37 26.20 1 2 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190.68 15.00 -8 3 9 151.48 13.40 8 3 -9 181.78 12.80 -8 3 9 187.58 13.90 -7 -3 9 115.79 11.90 7 -3 -9 116.39 10.80 -7 3 9 143.19 12.00 -7 3 9 155.18 11.50 7 3 -9 141.99 9.60 -7 3 9 157.48 13.40 6 -3 -9 17.70 2.80 -6 -3 9 14.50 4.20 -6 -3 9 12.40 3.40 6 -3 -9 14.70 3.30 6 3 -9 18.20 3.60 -6 3 9 12.20 3.90 -6 3 9 15.00 4.10 -6 3 9 13.40 4.20 6 3 -9 17.00 2.80 -6 3 9 14.90 3.80 5 -3 -9 13.90 4.60 -5 -3 9 25.40 4.60 5 -3 -9 23.90 4.00 5 -3 -9 27.20 3.50 -5 -3 9 22.70 4.90 5 3 -9 20.40 3.80 -5 3 9 23.50 4.60 -5 3 9 19.10 4.40 -5 3 9 26.60 5.30 -5 3 9 15.60 4.60 5 3 -9 21.50 2.90 -4 3 9 65.79 7.10 4 3 -9 64.39 6.00 -4 3 9 48.00 7.10 -4 3 9 58.59 7.30 4 3 -9 69.59 6.80 -4 3 9 60.09 8.50 -3 -3 9 200.48 17.80 -3 -3 9 198.58 15.90 3 -3 -9 214.18 15.50 3 -3 -9 210.38 16.20 -3 -3 9 178.78 17.90 3 -3 -9 199.48 18.40 -3 3 9 211.38 16.90 -3 3 9 252.37 17.10 3 3 -9 234.38 15.40 -3 3 9 227.38 19.00 3 3 -9 235.08 16.10 2 -3 -9 87.79 8.80 2 -3 -9 87.69 8.40 -2 -3 9 94.99 8.40 -2 -3 9 96.29 10.50 2 -3 -9 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18.90 3.80 4 4 9 15.10 3.70 5 -4 9 43.80 5.30 -9 -5 9 207.48 14.40 9 -5 -9 174.78 15.60 -9 -5 9 173.98 13.90 9 5 -9 209.28 13.50 -9 5 9 174.98 14.10 -9 5 9 230.58 14.60 -9 5 9 210.88 15.40 -8 -5 9 294.77 21.00 -8 -5 9 325.97 21.50 8 -5 -9 314.07 20.30 -8 5 9 301.77 22.30 -8 5 9 270.17 21.00 8 5 -9 291.87 20.30 -8 5 9 302.87 21.30 -7 -5 9 206.68 17.00 -7 -5 9 247.98 17.60 7 -5 -9 235.88 16.90 -7 5 9 212.78 17.30 7 5 -9 247.88 17.00 -7 5 9 232.58 18.60 -7 5 9 242.98 17.80 7 5 -9 228.48 15.10 -6 -5 9 14.80 3.60 -6 -5 9 7.30 3.60 6 -5 -9 14.30 3.50 6 -5 -9 13.60 2.40 -6 5 9 12.80 3.90 -6 5 9 12.20 3.20 6 5 -9 12.50 2.50 6 5 -9 11.90 2.80 5 -5 -9 16.40 3.70 -5 -5 9 14.90 3.40 5 -5 -9 20.40 3.20 -5 5 9 28.60 4.90 5 5 -9 25.20 3.90 5 5 -9 27.10 3.40 -5 5 9 22.80 4.70 4 -5 -9 167.38 13.80 -4 -5 9 184.78 16.40 4 -5 -9 165.18 17.20 4 -5 -9 186.38 15.10 -4 -5 9 177.48 14.60 -4 5 9 206.98 15.60 -4 5 9 197.48 17.50 4 5 -9 209.98 14.70 4 5 -9 194.48 13.70 -4 5 9 208.88 14.30 -4 5 9 191.48 15.00 3 -5 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150.38 10.60 1 -7 9 90.49 7.80 -1 -7 -9 99.89 8.00 -1 7 -9 79.49 7.20 1 7 9 68.49 9.00 -2 -7 -9 218.28 15.20 2 -7 9 200.88 15.40 2 7 9 220.08 17.80 3 -7 9 37.40 4.30 3 -7 9 30.30 5.50 3 7 9 36.90 5.60 4 -7 9 3.40 2.60 4 -7 9 2.10 1.90 4 7 9 2.80 1.90 -9 -8 9 13.60 2.70 -9 -8 9 12.80 2.20 9 -8 -9 10.80 2.60 -9 8 9 7.50 2.30 -9 8 9 9.30 1.90 9 8 -9 7.20 1.50 -8 -8 9 34.40 4.40 8 8 -9 40.90 4.10 -8 8 9 36.70 4.70 -8 8 9 42.80 4.60 -8 8 9 37.70 4.70 -7 -8 9 132.69 10.80 7 -8 -9 142.79 10.50 -7 8 9 124.39 11.10 7 8 -9 132.19 8.90 -7 8 9 138.19 10.80 7 8 -9 137.89 10.40 -7 8 9 122.69 11.10 -6 -8 9 157.28 12.80 6 -8 -9 153.38 12.80 -6 8 9 164.38 13.60 6 8 -9 177.18 12.70 -6 8 9 175.48 12.90 -6 8 9 160.78 13.40 6 8 -9 160.38 11.30 -5 -8 9 50.39 5.90 5 -8 -9 52.79 6.30 -5 -8 9 58.49 7.50 -5 8 9 48.40 5.70 -5 8 9 53.89 6.60 5 8 -9 49.80 5.00 5 8 -9 55.79 5.80 -5 8 9 52.79 6.30 -4 -8 9 4.40 2.40 4 -8 -9 5.20 2.10 -4 -8 9 3.30 1.80 4 -8 -9 4.00 1.50 -4 8 9 6.10 2.80 4 8 -9 8.70 2.40 -4 8 9 10.90 2.90 4 8 -9 8.70 2.00 -4 8 9 5.80 2.50 -3 -8 9 38.90 4.80 3 -8 -9 42.50 5.80 3 -8 -9 47.30 4.90 3 -8 -9 34.00 6.50 -3 -8 9 38.30 6.00 3 8 -9 36.00 4.70 -3 8 9 30.60 5.30 3 8 -9 36.20 4.20 2 -8 -9 181.58 14.90 -2 -8 9 175.18 13.20 2 -8 -9 195.48 14.20 -2 -8 9 190.18 16.40 2 8 -9 197.48 13.60 2 8 -9 179.08 13.70 1 -8 -9 70.99 6.90 1 -8 -9 67.89 7.30 -1 -8 9 64.39 8.20 -1 -8 9 57.09 6.50 1 8 -9 85.49 6.80 1 8 -9 76.79 6.70 0 -8 9 59.39 7.70 0 -8 9 42.90 5.30 0 -8 -9 53.39 6.20 0 -8 -9 52.09 5.60 0 8 -9 60.69 5.80 -1 -8 -9 44.40 4.70 1 -8 9 36.40 4.60 1 -8 9 25.70 5.80 1 8 9 34.70 6.00 -1 8 -9 40.20 4.50 2 -8 9 9.70 2.60 -2 -8 -9 8.70 1.90 2 8 9 10.10 3.30 3 -8 9 108.19 9.00 3 8 9 113.59 10.80 4 -8 9 109.29 10.30 4 -8 9 119.49 9.50 4 8 9 129.49 10.90 -8 -9 9 69.49 6.50 8 -9 -9 63.49 7.60 -8 9 9 68.29 6.60 -8 9 9 76.09 6.50 8 9 -9 76.39 6.00 -7 -9 9 1.50 1.40 -7 -9 9 1.00 1.90 -7 9 9 5.40 1.90 -7 9 9 0.00 1.70 7 9 -9 4.40 1.70 -7 9 9 1.80 1.90 -6 -9 9 20.60 3.70 6 -9 -9 23.80 3.60 -6 -9 9 21.20 4.40 -6 9 9 23.50 4.20 -6 9 9 21.00 4.30 6 9 -9 20.80 3.40 -6 9 9 29.10 3.90 6 9 -9 20.90 2.60 -5 -9 9 95.09 8.60 5 -9 -9 94.79 9.00 -5 -9 9 93.49 10.30 5 9 -9 101.09 8.60 -5 9 9 104.19 9.90 -5 9 9 95.89 9.20 -5 9 9 96.49 8.60 5 9 -9 96.99 7.70 -4 -9 9 148.29 11.20 4 -9 -9 141.49 10.30 4 -9 -9 138.79 11.90 -4 -9 9 161.28 13.70 4 -9 -9 151.48 12.20 4 9 -9 133.39 10.90 -4 9 9 123.79 12.10 -4 9 9 129.99 10.60 4 9 -9 132.69 10.30 -4 9 9 117.89 11.40 3 -9 -9 150.38 10.90 3 -9 -9 163.78 12.60 -3 -9 9 149.09 11.00 3 -9 -9 142.99 12.20 -3 -9 9 154.58 13.70 3 9 -9 118.89 10.70 3 9 -9 120.79 10.40 -3 9 9 117.19 11.90 -2 -9 9 10.60 3.40 2 -9 -9 6.00 2.00 2 -9 -9 6.50 1.80 -2 -9 9 6.90 2.00 2 9 -9 4.60 1.80 2 9 -9 4.90 2.00 -1 -9 9 13.60 3.90 -1 -9 9 18.10 3.20 1 -9 -9 21.90 3.60 1 -9 -9 25.90 4.20 1 9 -9 15.50 3.00 1 9 -9 20.80 3.80 0 -9 9 51.59 5.30 0 -9 -9 54.39 5.50 0 -9 9 46.10 6.90 0 9 -9 48.20 5.20 -1 -9 -9 117.09 9.70 1 -9 9 114.49 9.60 -1 9 -9 127.79 9.30 1 9 9 124.19 12.10 2 -9 9 82.99 6.90 2 9 9 67.99 8.20 3 -9 9 11.80 3.40 3 -9 9 17.10 2.90 3 9 9 16.10 3.90 4 -9 9 1.30 1.40 4 -9 9 3.20 1.80 4 9 9 0.40 1.40 -8 -10 9 44.30 5.20 8 -10 -9 42.90 4.50 8 -10 -9 35.80 5.10 -8 -10 9 43.90 4.50 8 10 -9 46.80 4.00 -8 10 9 44.80 4.40 -8 10 9 40.20 4.70 7 -10 -9 125.09 9.90 -7 -10 9 124.89 11.00 -7 -10 9 120.59 9.50 -7 10 9 115.69 9.40 7 10 -9 114.59 9.00 -7 10 9 105.39 9.70 -6 -10 9 123.39 11.80 -6 -10 9 117.79 10.10 6 -10 -9 117.19 10.50 -6 10 9 129.99 10.30 6 10 -9 137.39 10.20 6 10 -9 129.39 8.90 -6 10 9 131.89 11.00 -6 10 9 135.69 11.30 -5 -10 9 99.89 9.10 5 -10 -9 101.79 9.60 -5 -10 9 106.69 10.80 5 -10 -9 89.19 9.40 -5 10 9 120.99 10.60 5 10 -9 119.19 8.50 -5 10 9 111.19 9.20 -5 10 9 115.69 10.20 5 10 -9 126.09 9.30 -4 -10 9 10.00 3.30 -4 -10 9 7.90 2.30 4 -10 -9 5.30 2.40 4 -10 -9 6.90 2.40 4 10 -9 12.30 2.70 4 10 -9 10.00 2.10 3 -10 -9 43.60 6.30 -3 -10 9 40.50 4.70 -3 -10 9 46.30 6.70 3 -10 -9 51.09 6.10 3 10 -9 40.00 4.60 3 10 -9 37.00 4.70 2 -10 -9 149.69 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57.59 6.90 -4 -12 9 58.59 5.40 4 -12 -9 51.79 6.20 -4 12 9 49.20 5.00 4 12 -9 59.39 5.50 4 12 -9 60.69 5.20 3 -12 -9 2.60 2.40 -3 -12 9 3.30 1.80 -3 -12 9 1.90 1.40 3 12 -9 3.20 1.40 3 12 -9 1.30 1.00 2 -12 -9 31.50 5.10 -2 -12 9 35.60 5.30 2 12 -9 31.00 3.50 2 12 -9 24.00 3.30 -1 -12 9 107.79 10.10 -1 -12 9 89.29 7.60 1 12 -9 100.39 7.70 1 12 -9 92.09 7.60 0 -12 9 81.69 7.00 0 12 9 96.29 9.70 0 12 -9 87.89 7.00 1 -12 9 27.70 3.50 -1 12 -9 28.50 3.40 1 12 9 36.80 5.30 2 -12 9 9.60 2.00 2 12 9 15.00 3.30 6 -13 -9 10.90 2.80 -6 -13 9 12.70 2.80 6 -13 -9 14.90 2.90 -6 -13 9 16.50 2.60 6 13 -9 16.00 1.80 6 13 -9 11.30 2.30 -6 13 9 17.80 2.40 5 -13 -9 26.00 3.70 -5 -13 9 19.70 3.80 -5 -13 9 21.80 3.10 5 13 -9 27.20 3.30 5 13 -9 28.40 2.80 -5 13 9 24.70 3.00 -4 -13 9 71.69 7.10 -4 -13 9 66.29 5.60 4 -13 -9 65.29 6.50 -4 13 9 53.39 5.20 4 13 -9 64.49 5.80 4 13 -9 66.69 5.40 -3 -13 9 108.69 9.40 3 -13 -9 104.39 8.80 -3 -13 9 97.89 7.20 3 13 -9 84.29 7.60 3 13 -9 93.29 7.50 -2 -13 9 84.79 8.50 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244.48 16.40 -2 -3 10 234.68 16.10 2 3 -10 211.58 16.40 -2 3 10 216.68 16.70 2 3 -10 217.08 16.00 1 -3 -10 68.69 6.60 1 -3 -10 65.29 7.00 -1 3 10 68.09 8.70 1 3 -10 86.39 6.80 -1 3 10 88.19 8.80 0 -3 -10 36.90 4.40 0 -3 -10 42.20 4.90 0 3 -10 40.80 4.10 0 3 10 27.90 5.30 0 3 10 31.20 5.30 -1 -3 -10 18.00 2.90 1 -3 10 13.30 4.30 1 3 10 12.40 3.20 -1 3 -10 14.50 2.40 -2 -3 -10 39.80 4.00 2 -3 10 29.90 5.20 2 3 10 32.90 4.70 2 3 10 24.40 4.30 -2 3 -10 27.70 4.20 3 -3 10 19.00 3.90 -3 -3 -10 28.00 3.10 3 3 10 21.10 3.80 3 3 10 24.50 3.60 4 -3 10 28.10 3.80 4 3 10 20.90 3.60 -9 -4 10 83.69 6.70 9 -4 -10 70.79 7.20 -9 -4 10 65.19 6.50 -9 4 10 84.19 6.50 9 4 -10 83.99 5.90 -9 4 10 85.89 6.30 -8 -4 10 42.50 4.60 8 -4 -10 42.70 4.20 -8 -4 10 39.40 5.00 -8 4 10 43.40 4.90 8 4 -10 43.10 4.30 -7 -4 10 8.10 2.20 7 4 -10 2.30 1.40 7 4 -10 4.00 1.10 -7 4 10 1.50 2.00 6 -4 -10 101.49 7.40 6 -4 -10 105.29 9.10 -6 -4 10 98.09 9.00 -6 -4 10 95.39 9.80 -6 4 10 110.69 8.50 6 4 -10 109.59 7.90 -6 4 10 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29.20 4.90 2 -3 -11 51.99 4.90 2 -3 -11 54.49 5.20 -2 -3 11 34.10 5.50 2 3 -11 46.00 4.50 2 3 -11 39.80 4.70 1 -3 -11 65.79 5.60 1 -3 -11 67.79 6.00 1 3 -11 54.69 5.10 1 3 -11 57.69 5.80 -1 3 11 51.39 6.20 0 -3 -11 55.69 4.90 0 3 11 45.40 5.20 0 3 11 51.39 6.00 0 3 -11 54.19 4.70 -1 -3 -11 13.90 2.20 1 3 11 17.00 4.40 -1 3 -11 15.00 2.50 -2 -3 -11 5.60 1.20 2 -3 11 4.10 1.90 -2 3 -11 2.50 1.50 7 -4 -11 49.60 4.60 -7 -4 11 38.00 4.70 -7 -4 11 48.40 4.70 7 4 -11 53.09 4.70 -7 4 11 49.10 4.90 -6 -4 11 7.40 2.00 -6 -4 11 5.50 2.00 6 -4 -11 7.90 1.90 6 4 -11 3.90 1.20 6 4 -11 6.10 1.90 -6 4 11 5.10 1.90 -5 -4 11 45.70 5.80 5 -4 -11 55.79 5.50 5 -4 -11 50.79 4.50 -5 -4 11 52.59 5.20 -5 4 11 52.09 5.40 5 4 -11 51.69 4.60 5 4 -11 54.49 5.40 4 -4 -11 131.49 9.00 -4 -4 11 117.19 9.10 4 -4 -11 131.99 9.90 -4 -4 11 112.69 10.50 -4 4 11 110.69 9.60 4 4 -11 117.69 9.40 4 4 -11 110.19 8.80 -3 -4 11 40.80 4.30 3 -4 -11 44.70 5.20 3 -4 -11 51.49 5.00 -3 -4 11 42.40 5.90 3 4 -11 57.19 5.20 -3 4 11 58.09 5.50 3 4 -11 57.99 4.90 -3 4 11 63.59 6.20 2 -4 -11 22.80 3.40 2 4 -11 31.60 3.50 -2 4 11 29.70 4.40 2 4 -11 36.40 4.30 -1 -4 11 -0.80 1.50 1 -4 -11 1.70 1.10 1 -4 -11 0.40 1.30 -1 4 11 0.10 1.70 1 4 -11 -0.40 1.90 1 4 -11 2.50 1.10 0 4 11 8.70 2.60 0 4 -11 11.70 2.10 -1 -4 -11 23.90 2.70 1 4 11 22.20 3.80 -1 4 -11 19.90 2.80 2 -4 11 12.10 2.80 -7 -5 11 76.99 7.00 -7 -5 11 88.09 6.70 7 -5 -11 86.29 6.50 7 5 -11 77.69 6.30 -7 5 11 66.89 6.50 -6 -5 11 146.49 12.60 -6 -5 11 164.68 11.80 6 -5 -11 168.08 12.00 -6 5 11 165.28 12.30 6 5 -11 157.48 10.80 6 5 -11 171.88 12.00 -5 -5 11 85.49 8.40 5 -5 -11 96.79 7.80 -5 -5 11 96.59 7.30 5 -5 -11 88.69 6.40 -5 5 11 88.29 7.70 5 5 -11 81.69 7.30 5 5 -11 76.39 6.60 4 -5 -11 20.90 2.70 -4 -5 11 20.10 2.90 -4 -5 11 21.40 3.90 4 -5 -11 23.70 3.30 4 5 -11 21.30 3.20 4 5 -11 25.90 3.00 -4 5 11 22.80 3.60 -3 -5 11 3.60 1.30 3 -5 -11 4.00 1.40 -3 -5 11 3.30 2.10 3 -5 -11 3.60 1.60 3 5 -11 4.40 1.30 3 5 -11 6.60 1.80 -3 5 11 3.90 2.10 -2 -5 11 48.80 6.90 2 -5 -11 59.19 6.10 2 -5 -11 63.49 5.70 2 5 -11 67.89 5.50 -2 5 11 71.79 7.10 2 5 -11 69.19 5.80 1 -5 -11 89.29 7.60 1 -5 -11 93.09 7.30 1 5 -11 82.79 7.00 1 5 -11 92.19 7.00 -1 5 11 90.79 8.30 0 -5 -11 53.59 4.70 0 5 11 50.19 5.40 0 5 -11 46.30 4.20 -1 -5 -11 28.50 3.00 -1 5 -11 32.30 3.30 1 5 11 27.10 3.80 7 -6 -11 12.10 2.30 7 -6 -11 13.10 1.90 -7 -6 11 9.40 2.30 -7 -6 11 12.80 2.10 7 6 -11 11.00 1.80 -7 6 11 7.00 1.80 6 -6 -11 18.40 2.80 -6 -6 11 19.20 3.30 -6 -6 11 18.20 2.80 6 -6 -11 21.20 3.90 6 6 -11 23.90 3.00 -6 6 11 22.10 3.20 6 6 -11 18.10 2.20 -5 -6 11 29.10 3.60 5 -6 -11 36.20 4.20 -5 6 11 40.10 4.60 5 6 -11 39.30 4.10 5 6 -11 35.10 3.50 4 -6 -11 72.79 5.60 -4 -6 11 70.69 5.70 4 -6 -11 77.69 6.80 -4 -6 11 64.69 7.20 4 6 -11 66.89 6.10 -4 6 11 71.39 6.70 4 6 -11 62.99 5.60 3 -6 -11 122.09 9.90 3 -6 -11 125.79 9.20 -3 -6 11 116.19 10.90 3 6 -11 125.29 9.00 3 6 -11 125.39 9.40 2 -6 -11 40.20 4.00 2 -6 -11 42.20 4.60 -2 -6 11 31.60 5.20 -2 6 11 37.60 5.00 2 6 -11 41.80 3.90 2 6 -11 38.00 4.10 1 -6 -11 4.00 1.30 1 6 -11 5.70 1.20 -1 6 11 4.10 1.70 0 -6 -11 25.90 3.10 0 6 -11 31.90 3.20 0 6 11 31.30 4.00 -1 6 -11 30.50 3.50 1 6 11 41.20 4.30 -6 -7 11 36.10 3.50 6 -7 -11 36.10 3.60 6 -7 -11 36.30 3.90 -6 -7 11 33.70 4.20 6 7 -11 25.30 2.70 6 7 -11 27.60 3.30 -6 7 11 24.50 3.60 -5 -7 11 23.20 3.70 5 -7 -11 15.10 3.50 5 -7 -11 24.60 3.20 -5 -7 11 23.50 2.90 5 7 -11 17.50 2.70 5 7 -11 16.10 2.30 4 -7 -11 1.70 1.50 4 -7 -11 1.90 0.80 -4 -7 11 1.40 1.20 -4 -7 11 2.90 1.80 4 7 -11 3.10 1.30 4 7 -11 1.60 1.00 3 -7 -11 21.90 2.80 3 -7 -11 21.10 3.30 -3 -7 11 26.30 4.30 3 7 -11 26.90 2.90 3 7 -11 28.30 3.10 2 -7 -11 70.69 5.50 2 -7 -11 70.69 6.20 -2 7 11 65.09 6.70 2 7 -11 50.49 5.30 2 7 -11 60.29 5.10 1 -7 -11 36.40 3.70 -1 7 11 38.20 4.80 1 7 -11 36.90 3.50 0 -7 -11 30.10 3.00 0 7 11 23.70 3.60 0 7 -11 21.40 2.50 -1 7 -11 8.50 1.50 6 -8 -11 23.50 3.70 -6 -8 11 27.60 2.90 -6 -8 11 22.60 3.60 6 8 -11 27.30 2.30 6 8 -11 30.70 3.10 5 -8 -11 99.19 7.80 5 -8 -11 89.79 8.00 -5 -8 11 91.19 6.90 -5 -8 11 87.59 8.50 5 8 -11 97.59 7.50 5 8 -11 99.29 6.80 -4 -8 11 37.00 5.00 4 -8 -11 42.80 4.50 -4 -8 11 36.60 3.30 4 8 -11 45.50 3.80 4 8 -11 41.90 4.10 3 -8 -11 46.70 4.70 -3 -8 11 46.20 5.50 3 8 -11 36.70 3.90 3 8 -11 40.20 3.80 -2 -8 11 2.10 1.70 2 -8 -11 4.20 1.20 2 8 -11 4.10 1.60 -2 8 11 2.50 1.60 2 8 -11 2.70 1.00 -1 8 11 23.10 3.70 1 8 -11 24.70 2.70 0 8 11 29.50 3.80 0 8 -11 28.80 2.80 -5 -9 11 5.10 1.30 -5 -9 11 3.60 1.60 -4 -9 11 6.70 2.10 4 9 -11 9.70 2.00 4 9 -11 9.30 1.70 -3 -9 11 15.00 3.00 -3 9 11 14.90 3.00 3 9 -11 19.50 2.30 3 9 -11 14.20 2.30 2 9 -11 62.99 5.40 2 9 -11 67.19 5.30 -2 9 11 74.29 6.90 -1 9 11 42.20 4.80 1 9 -11 36.50 3.40 0 9 -11 7.20 1.30 0 9 11 7.90 2.00 -4 -10 11 37.10 4.70 4 10 -11 44.60 3.60 4 10 -11 46.30 4.00 3 10 -11 32.60 3.20 -3 10 11 34.70 4.10 3 10 -11 35.50 3.10 2 10 -11 18.70 2.20 -2 10 11 20.40 3.10 1 10 -11 28.30 2.70 -6 0 12 24.90 2.90 6 0 -12 23.70 2.90 -5 0 12 5.60 1.40 5 0 -12 5.00 1.40 -4 0 12 51.49 4.10 4 0 -12 41.90 4.20 4 0 -12 49.70 4.70 3 0 -12 65.39 5.50 3 0 -12 69.79 5.80 2 0 -12 25.10 2.90 2 0 -12 24.50 2.90 -1 0 12 -0.40 1.70 1 0 -12 0.10 0.70 -6 -1 12 40.10 4.00 6 -1 -12 39.30 4.20 6 1 -12 53.39 4.40 -6 1 12 51.69 4.40 5 -1 -12 29.10 3.40 5 -1 -12 27.60 2.80 -5 -1 12 27.60 3.10 5 1 -12 40.00 3.80 -5 1 12 37.30 3.40 -4 -1 12 42.60 3.80 4 -1 -12 46.60 4.60 4 -1 -12 49.80 4.20 4 1 -12 49.99 4.30 4 1 -12 48.30 4.60 3 -1 -12 2.80 1.10 -3 -1 12 0.60 1.90 3 -1 -12 2.50 1.20 3 1 -12 -0.70 1.20 3 1 -12 0.70 0.90 2 -1 -12 13.30 2.40 2 1 -12 17.10 2.50 2 1 -12 19.40 2.50 1 -1 -12 41.20 3.70 1 1 -12 36.70 3.60 5 -2 -12 4.10 0.90 -5 -2 12 1.20 1.90 -5 -2 12 4.80 1.30 5 -2 -12 3.90 1.20 5 2 -12 5.50 1.20 -5 2 12 5.90 1.40 5 2 -12 5.10 1.60 4 -2 -12 35.50 3.30 -4 -2 12 32.30 2.90 4 -2 -12 34.30 3.70 4 2 -12 33.60 3.40 4 2 -12 40.30 4.00 3 -2 -12 62.79 5.40 3 -2 -12 63.49 5.10 3 2 -12 62.49 5.30 3 2 -12 57.29 5.00 2 -2 -12 58.19 4.90 2 -2 -12 52.39 4.90 2 2 -12 54.89 4.70 2 2 -12 59.29 4.80 1 -2 -12 10.70 1.90 1 2 -12 14.50 2.00 5 -3 -12 93.89 6.70 5 -3 -12 102.09 7.80 -5 -3 12 98.19 7.10 5 3 -12 108.89 7.80 5 3 -12 99.69 7.10 -5 3 12 105.69 7.70 4 -3 -12 38.80 3.90 4 -3 -12 39.10 3.40 4 3 -12 29.90 3.40 4 3 -12 36.30 3.40 3 -3 -12 2.60 1.00 -3 -3 12 0.80 1.60 3 -3 -12 2.80 1.20 3 3 -12 1.80 1.30 3 3 -12 4.10 1.20 2 -3 -12 28.80 3.40 2 -3 -12 35.00 3.30 2 3 -12 27.90 3.10 2 3 -12 30.80 3.30 1 -3 -12 19.70 2.30 1 3 -12 13.50 2.10 -5 -4 12 0.70 0.90 5 -4 -12 1.00 1.00 -5 -4 12 0.60 1.20 5 4 -12 0.90 0.70 5 4 -12 -0.20 0.90 4 -4 -12 26.80 2.60 4 -4 -12 27.50 3.20 4 4 -12 25.80 3.10 4 4 -12 26.40 2.70 3 -4 -12 74.79 5.90 3 -4 -12 67.39 5.30 3 4 -12 67.59 5.40 3 4 -12 55.59 5.10 2 -4 -12 59.29 5.00 2 -4 -12 59.19 4.90 2 4 -12 58.99 4.90 2 4 -12 59.89 4.80 1 -4 -12 15.40 1.90 1 4 -12 12.10 1.80 4 -5 -12 21.80 2.60 4 5 -12 14.70 2.30 4 5 -12 18.10 2.10 3 -5 -12 15.20 1.90 3 -5 -12 13.40 2.20 3 5 -12 16.50 2.40 3 5 -12 17.10 2.20 2 -5 -12 4.00 0.90 2 5 -12 4.00 1.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 81750 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 0.59688(3) 0.65647(2) 0.39757(3) 0.04170(12) Uani 1 1 d . . . . . P1 P 0.57872(13) 0.53841(6) 0.41988(12) 0.0402(2) Uani 1 1 d . . . . . F1 F 0.1749(17) 0.3021(8) -0.1114(11) 0.250(8) Uani 1 1 d . . . . . S1 S 0.0669(3) 0.26847(14) 0.0777(2) 0.0968(6) Uani 1 1 d . . . . . O1 O 0.1631(5) 0.5352(3) 0.0998(5) 0.0767(12) Uani 1 1 d . . . . . C1 C 0.4607(6) 0.6760(2) 0.5235(6) 0.0516(12) Uani 1 1 d . . . . . H1 H 0.436953 0.634058 0.567858 0.062 Uiso 1 1 calc R U . . . N1 N 0.7854(4) 0.6323(2) 0.3507(4) 0.0460(9) Uani 1 1 d . . . . . F2 F 0.3109(8) 0.3140(6) 0.0832(11) 0.181(4) Uani 1 1 d . . . . . O2 O 0.9393(4) 0.5836(2) 0.2562(4) 0.0613(9) Uani 1 1 d . . . . . C2 C 0.3858(5) 0.6831(3) 0.3874(6) 0.0534(12) Uani 1 1 d . . . . . H2 H 0.321305 0.644338 0.355568 0.064 Uiso 1 1 calc R U . . . N2 N 0.3876(5) 0.5658(3) 0.1602(5) 0.0566(10) Uani 1 1 d . . . . . C3 C 0.3384(6) 0.7512(3) 0.3167(7) 0.0668(15) Uani 1 1 d . . . . . H3A H 0.321157 0.784609 0.381456 0.080 Uiso 1 1 calc R U . . . H3B H 0.251842 0.743390 0.249475 0.080 Uiso 1 1 calc R U . . . O3 O 0.068(2) 0.3116(12) 0.1967(18) 0.137(8) Uiso 0.55(3) 1 d . . P A 1 O3A O 0.124(2) 0.2667(14) 0.213(2) 0.127(9) Uiso 0.45(3) 1 d . . P A 2 F3 F 0.157(2) 0.3816(6) 0.0105(18) 0.258(7) Uani 1 1 d . . . . . C4 C 0.4437(7) 0.7831(3) 0.2480(8) 0.0700(16) Uani 1 1 d . . . . . H4A H 0.422312 0.766877 0.155647 0.084 Uiso 1 1 calc R U . . . H4B H 0.434070 0.833744 0.246391 0.084 Uiso 1 1 calc R U . . . O4 O -0.0547(10) 0.2697(9) -0.0148(12) 0.179(5) Uani 1 1 d . . . . . C7 C 0.5779(7) 0.7949(3) 0.5545(7) 0.0596(13) Uani 1 1 d . . . . . H7A H 0.505151 0.827068 0.510082 0.072 Uiso 1 1 calc R U . . . H7B H 0.642891 0.820722 0.624570 0.072 Uiso 1 1 calc R U . . . C6 C 0.6512(7) 0.7686(3) 0.4541(6) 0.0543(12) Uani 1 1 d . . . . . H6 H 0.750749 0.778158 0.478947 0.065 Uiso 1 1 calc R U . . . C5 C 0.5935(6) 0.7642(3) 0.3176(6) 0.0584(13) Uani 1 1 d . . . . . H5 H 0.658660 0.772323 0.262911 0.070 Uiso 1 1 calc R U . . . O5 O 0.1192(18) 0.2005(7) 0.081(3) 0.295(13) Uani 1 1 d . . . . . C8 C 0.5157(7) 0.7359(3) 0.6176(7) 0.0639(14) Uani 1 1 d . . . . . H8A H 0.585560 0.717969 0.694119 0.077 Uiso 1 1 calc R U . . . H8B H 0.440915 0.754704 0.650785 0.077 Uiso 1 1 calc R U . . . C9 C 0.6996(5) 0.5093(3) 0.5765(5) 0.0478(10) Uani 1 1 d . . . . . C10 C 0.7368(6) 0.5555(3) 0.6843(6) 0.0565(12) Uani 1 1 d . . . . . H10 H 0.700593 0.600746 0.674830 0.068 Uiso 1 1 calc R U . . . C12 C 0.8801(8) 0.4691(4) 0.8191(7) 0.0761(18) Uani 1 1 d . . . . . H12 H 0.938599 0.455321 0.900888 0.091 Uiso 1 1 calc R U . . . C11 C 0.8262(7) 0.5359(4) 0.8053(6) 0.0702(16) Uani 1 1 d . . . . . H11 H 0.849640 0.567499 0.876416 0.084 Uiso 1 1 calc R U . . . C14 C 0.7564(7) 0.4428(3) 0.5926(7) 0.0635(14) Uani 1 1 d . . . . . H14 H 0.733165 0.410799 0.522169 0.076 Uiso 1 1 calc R U . . . C13 C 0.8491(8) 0.4231(3) 0.7150(7) 0.0747(18) Uani 1 1 d . . . . . H13 H 0.888961 0.378680 0.724541 0.090 Uiso 1 1 calc R U . . . C15 C 0.6387(5) 0.4873(3) 0.2955(5) 0.0467(10) Uani 1 1 d . . . . . C17 C 0.6339(8) 0.3807(4) 0.1671(7) 0.0721(17) Uani 1 1 d . . . . . H17 H 0.595736 0.336815 0.140703 0.087 Uiso 1 1 calc R U . . . C16 C 0.5818(7) 0.4211(3) 0.2562(6) 0.0578(12) Uani 1 1 d . . . . . H16 H 0.509887 0.404145 0.288923 0.069 Uiso 1 1 calc R U . . . C19 C 0.7959(6) 0.4710(4) 0.1563(6) 0.0627(14) Uani 1 1 d . . . . . H19 H 0.866230 0.487828 0.121103 0.075 Uiso 1 1 calc R U . . . C18 C 0.7384(8) 0.4042(4) 0.1191(7) 0.0745(18) Uani 1 1 d . . . . . H18 H 0.772643 0.376315 0.061209 0.089 Uiso 1 1 calc R U . . . C20 C 0.7466(5) 0.5118(3) 0.2465(5) 0.0480(11) Uani 1 1 d . . . . . C21 C 0.8182(5) 0.5795(3) 0.2877(5) 0.0474(10) Uani 1 1 d . . . . . C22 C 0.9931(6) 0.6534(5) 0.2932(6) 0.0648(12) Uani 1 1 d . . . . . H22A H 0.981826 0.682951 0.214421 0.078 Uiso 1 1 calc R U . . . H22B H 1.090258 0.651748 0.341050 0.078 Uiso 1 1 calc R U . . . C23 C 0.9065(6) 0.6800(3) 0.3833(6) 0.0542(12) Uani 1 1 d . . . . . H23 H 0.875803 0.727963 0.356782 0.065 Uiso 1 1 calc R U . . . C24 C 0.9801(6) 0.6786(3) 0.5357(6) 0.0633(15) Uani 1 1 d . . . . . H24 H 0.909675 0.687349 0.584228 0.076 Uiso 1 1 calc R U . . . C25 C 1.0451(8) 0.6071(5) 0.5815(8) 0.0796(19) Uani 1 1 d . . . . . H25A H 0.978019 0.570771 0.550024 0.119 Uiso 1 1 calc R U . . . H25B H 1.075019 0.605830 0.677910 0.119 Uiso 1 1 calc R U . . . H25C H 1.123083 0.599758 0.545303 0.119 Uiso 1 1 calc R U . . . C26 C 1.0845(9) 0.7371(6) 0.5708(11) 0.098(3) Uani 1 1 d . . . . . H26A H 1.152913 0.731148 0.521643 0.147 Uiso 1 1 calc R U . . . H26B H 1.128433 0.735983 0.665517 0.147 Uiso 1 1 calc R U . . . H26C H 1.038700 0.781330 0.547723 0.147 Uiso 1 1 calc R U . . . C27 C 0.4137(5) 0.4986(2) 0.4265(5) 0.0427(9) Uani 1 1 d . . . . . C28 C 0.4042(6) 0.4703(3) 0.5489(5) 0.0507(11) Uani 1 1 d . . . . . H28 H 0.480979 0.471156 0.622773 0.061 Uiso 1 1 calc R U . . . C29 C 0.2800(7) 0.4408(3) 0.5615(6) 0.0590(13) Uani 1 1 d . . . . . H29 H 0.273585 0.424278 0.644601 0.071 Uiso 1 1 calc R U . . . C30 C 0.1688(7) 0.4362(3) 0.4525(7) 0.0619(14) Uani 1 1 d . . . . . H30 H 0.088609 0.413891 0.460005 0.074 Uiso 1 1 calc R U . . . C31 C 0.1748(6) 0.4646(3) 0.3309(7) 0.0585(13) Uani 1 1 d . . . . . H31 H 0.097737 0.462013 0.257573 0.070 Uiso 1 1 calc R U . . . C32 C 0.2954(5) 0.4972(2) 0.3166(5) 0.0470(10) Uani 1 1 d . . . . . C33 C 0.2891(5) 0.5333(3) 0.1893(5) 0.0511(11) Uani 1 1 d . . . . . C34 C 0.1842(9) 0.5736(5) -0.0149(8) 0.088(2) Uani 1 1 d . . . . . H34A H 0.117638 0.611398 -0.039820 0.106 Uiso 1 1 calc R U . . . H34B H 0.174710 0.542639 -0.091563 0.106 Uiso 1 1 calc R U . . . C35 C 0.3281(8) 0.6020(4) 0.0300(6) 0.0729(16) Uani 1 1 d . . . . . H35 H 0.322602 0.652294 0.047603 0.088 Uiso 1 1 calc R U . . . C36 C 0.4150(11) 0.5921(6) -0.0685(7) 0.102(3) Uani 1 1 d . . . . . H36 H 0.360007 0.609961 -0.155286 0.123 Uiso 1 1 calc R U . . . C37 C 0.4426(14) 0.5147(8) -0.0895(10) 0.129(4) Uani 1 1 d . . . . . H37A H 0.360137 0.488013 -0.094516 0.194 Uiso 1 1 calc R U . . . H37B H 0.515419 0.498115 -0.015564 0.194 Uiso 1 1 calc R U . . . H37C H 0.469680 0.509205 -0.171688 0.194 Uiso 1 1 calc R U . . . C38 C 0.5413(12) 0.6365(9) -0.0295(12) 0.133(5) Uani 1 1 d . . . . . H38A H 0.567873 0.650454 -0.108702 0.199 Uiso 1 1 calc R U . . . H38B H 0.614989 0.610238 0.028404 0.199 Uiso 1 1 calc R U . . . H38C H 0.522529 0.677490 0.016977 0.199 Uiso 1 1 calc R U . . . C39 C 0.1895(9) 0.3135(5) 0.0068(7) 0.083(2) Uani 1 1 d . . . . . 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 0.03391(18) 0.03766(16) 0.05625(19) -0.00043(15) 0.01665(12) -0.00011(14) P1 0.0373(6) 0.0380(5) 0.0464(5) -0.0015(4) 0.0129(5) 0.0002(5) F1 0.302(15) 0.342(18) 0.153(8) -0.089(9) 0.145(9) -0.134(14) S1 0.0814(13) 0.1124(16) 0.0938(13) -0.0139(11) 0.0178(11) -0.0052(12) O1 0.047(2) 0.106(3) 0.071(2) 0.018(2) 0.0023(19) -0.004(2) C1 0.047(3) 0.043(2) 0.075(3) -0.0097(19) 0.034(2) -0.0030(18) N1 0.036(2) 0.051(2) 0.054(2) 0.0026(16) 0.0155(17) 0.0007(15) F2 0.086(5) 0.242(10) 0.197(8) 0.045(7) 0.002(5) -0.040(5) O2 0.042(2) 0.074(2) 0.077(2) -0.0032(19) 0.0320(18) -0.0010(17) C2 0.032(2) 0.048(2) 0.082(3) -0.007(2) 0.019(2) 0.0026(19) N2 0.053(3) 0.062(2) 0.056(2) -0.002(2) 0.017(2) -0.007(2) C3 0.046(3) 0.057(3) 0.094(4) -0.002(3) 0.012(3) 0.010(2) F3 0.352(19) 0.112(6) 0.327(19) 0.052(9) 0.117(15) 0.029(9) C4 0.064(4) 0.055(3) 0.087(4) 0.014(3) 0.013(3) 0.013(3) O4 0.093(6) 0.261(14) 0.166(8) -0.021(9) 0.005(6) -0.029(8) C7 0.056(3) 0.045(2) 0.078(3) -0.015(2) 0.017(3) -0.005(2) C6 0.049(3) 0.039(2) 0.075(3) -0.003(2) 0.016(3) -0.010(2) C5 0.061(3) 0.042(2) 0.078(4) 0.011(2) 0.027(3) 0.000(2) O5 0.222(15) 0.114(7) 0.57(4) 0.131(15) 0.15(2) 0.025(9) C8 0.070(4) 0.055(3) 0.074(3) -0.018(3) 0.032(3) -0.005(3) C9 0.039(3) 0.049(2) 0.055(2) 0.002(2) 0.012(2) -0.002(2) C10 0.051(3) 0.060(3) 0.057(3) -0.003(2) 0.011(2) 0.002(2) C12 0.067(4) 0.087(4) 0.067(4) 0.018(3) 0.004(3) 0.001(3) C11 0.062(4) 0.096(5) 0.048(3) -0.004(3) 0.007(3) -0.007(3) C14 0.061(4) 0.052(3) 0.068(3) 0.002(2) 0.000(3) -0.002(2) C13 0.072(4) 0.058(3) 0.080(4) 0.012(3) -0.008(3) 0.004(3) C15 0.045(3) 0.048(2) 0.048(2) -0.0010(19) 0.013(2) 0.007(2) C17 0.083(5) 0.060(3) 0.077(4) -0.023(3) 0.026(3) -0.001(3) C16 0.060(3) 0.051(3) 0.065(3) -0.010(2) 0.022(3) 0.000(2) C19 0.049(3) 0.081(4) 0.062(3) -0.018(3) 0.022(3) 0.008(3) C18 0.072(4) 0.074(4) 0.084(4) -0.031(3) 0.033(3) 0.004(3) C20 0.039(3) 0.059(3) 0.045(2) -0.001(2) 0.0104(19) 0.010(2) C21 0.035(2) 0.057(3) 0.051(2) 0.004(2) 0.0135(19) 0.008(2) C22 0.047(3) 0.071(3) 0.083(3) 0.001(4) 0.029(2) -0.005(4) C23 0.037(3) 0.055(3) 0.073(3) 0.004(2) 0.019(2) -0.0042(19) C24 0.041(3) 0.079(4) 0.070(3) -0.012(3) 0.016(2) -0.010(2) C25 0.054(4) 0.105(6) 0.074(4) 0.006(4) 0.007(3) 0.008(4) C26 0.067(5) 0.111(6) 0.117(6) -0.037(5) 0.027(5) -0.029(5) C27 0.042(2) 0.0377(19) 0.051(2) -0.0068(17) 0.0156(19) -0.0017(18) C28 0.056(3) 0.048(2) 0.052(2) -0.003(2) 0.020(2) -0.004(2) C29 0.062(4) 0.052(3) 0.072(3) -0.002(2) 0.033(3) -0.007(2) C30 0.053(3) 0.052(3) 0.088(4) 0.000(3) 0.031(3) -0.008(2) C31 0.046(3) 0.051(3) 0.079(3) -0.004(2) 0.016(3) -0.007(2) C32 0.040(3) 0.043(2) 0.059(3) -0.0060(19) 0.015(2) 0.0011(19) C33 0.046(3) 0.053(2) 0.054(3) -0.006(2) 0.011(2) 0.000(2) C34 0.067(4) 0.120(6) 0.073(4) 0.027(4) 0.008(3) 0.010(4) C35 0.083(5) 0.073(4) 0.062(3) 0.005(3) 0.018(3) -0.001(3) C36 0.106(7) 0.147(8) 0.059(4) 0.010(5) 0.031(4) -0.025(6) C37 0.126(9) 0.187(12) 0.077(5) -0.034(6) 0.031(5) 0.026(8) C38 0.098(7) 0.193(16) 0.110(6) 0.045(8) 0.031(5) -0.010(8) C39 0.080(5) 0.093(5) 0.066(4) 0.002(3) 0.003(3) -0.003(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 _geom_angle_publ_flag N1 Rh1 C1 157.0(2) . . ? N1 Rh1 C2 164.58(19) . . ? C1 Rh1 C2 38.4(2) . . ? N1 Rh1 C5 92.56(19) . . ? C1 Rh1 C5 96.6(2) . . ? C2 Rh1 C5 81.0(2) . . ? N1 Rh1 C6 95.5(2) . . ? C1 Rh1 C6 80.1(2) . . ? C2 Rh1 C6 87.5(2) . . ? C5 Rh1 C6 36.0(2) . . ? N1 Rh1 P1 84.69(12) . . ? C1 Rh1 P1 91.71(13) . . ? C2 Rh1 P1 97.75(15) . . ? C5 Rh1 P1 164.47(17) . . ? C6 Rh1 P1 159.47(17) . . ? C9 P1 C15 101.1(2) . . ? C9 P1 C27 103.7(2) . . ? C15 P1 C27 105.6(2) . . ? C9 P1 Rh1 109.70(16) . . ? C15 P1 Rh1 113.95(17) . . ? C27 P1 Rh1 120.60(15) . . ? O4 S1 O3A 142.6(11) . . ? O4 S1 O5 107.5(12) . . ? O3A S1 O5 84.0(16) . . ? O4 S1 O3 113.0(11) . . ? O5 S1 O3 125.2(15) . . ? O4 S1 C39 107.0(7) . . ? O3A S1 C39 106.0(10) . . ? O5 S1 C39 99.2(8) . . ? O3 S1 C39 102.3(8) . . ? C33 O1 C34 105.1(5) . . ? C2 C1 C8 125.1(5) . . ? C2 C1 Rh1 70.9(3) . . ? C8 C1 Rh1 109.7(4) . . ? C2 C1 H1 114.3 . . ? C8 C1 H1 114.3 . . ? Rh1 C1 H1 114.2 . . ? C21 N1 C23 107.0(4) . . ? C21 N1 Rh1 130.3(4) . . ? C23 N1 Rh1 122.7(3) . . ? C21 O2 C22 106.8(4) . . ? C1 C2 C3 125.6(5) . . ? C1 C2 Rh1 70.7(3) . . ? C3 C2 Rh1 114.1(4) . . ? C1 C2 H2 113.1 . . ? C3 C2 H2 113.1 . . ? Rh1 C2 H2 113.1 . . ? C33 N2 C35 106.7(5) . . ? C2 C3 C4 113.3(5) . . ? C2 C3 H3A 108.9 . . ? C4 C3 H3A 108.9 . . ? C2 C3 H3B 108.9 . . ? C4 C3 H3B 108.9 . . ? H3A C3 H3B 107.7 . . ? C5 C4 C3 113.5(5) . . ? C5 C4 H4A 108.9 . . ? C3 C4 H4A 108.9 . . ? C5 C4 H4B 108.9 . . ? C3 C4 H4B 108.9 . . ? H4A C4 H4B 107.7 . . ? C6 C7 C8 112.2(4) . . ? C6 C7 H7A 109.2 . . ? C8 C7 H7A 109.2 . . ? C6 C7 H7B 109.2 . . ? C8 C7 H7B 109.2 . . ? H7A C7 H7B 107.9 . . ? C5 C6 C7 125.0(6) . . ? C5 C6 Rh1 70.6(3) . . ? C7 C6 Rh1 111.6(4) . . ? C5 C6 H6 113.9 . . ? C7 C6 H6 113.9 . . ? Rh1 C6 H6 113.9 . . ? C6 C5 C4 124.3(5) . . ? C6 C5 Rh1 73.4(3) . . ? C4 C5 Rh1 108.1(4) . . ? C6 C5 H5 114.4 . . ? C4 C5 H5 114.4 . . ? Rh1 C5 H5 114.4 . . ? C1 C8 C7 114.2(5) . . ? C1 C8 H8A 108.7 . . ? C7 C8 H8A 108.7 . . ? C1 C8 H8B 108.7 . . ? C7 C8 H8B 108.7 . . ? H8A C8 H8B 107.6 . . ? C14 C9 C10 118.0(5) . . ? C14 C9 P1 122.7(4) . . ? C10 C9 P1 119.3(4) . . ? C11 C10 C9 121.6(6) . . ? C11 C10 H10 119.2 . . ? C9 C10 H10 119.2 . . ? C13 C12 C11 120.9(6) . . ? C13 C12 H12 119.5 . . ? C11 C12 H12 119.5 . . ? C12 C11 C10 119.2(6) . . ? C12 C11 H11 120.4 . . ? C10 C11 H11 120.4 . . ? C9 C14 C13 120.5(6) . . ? C9 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C12 C13 C14 119.8(6) . . ? C12 C13 H13 120.1 . . ? C14 C13 H13 120.1 . . ? C20 C15 C16 119.7(5) . . ? C20 C15 P1 120.3(4) . . ? C16 C15 P1 119.9(4) . . ? C18 C17 C16 121.1(6) . . ? C18 C17 H17 119.4 . . ? C16 C17 H17 119.4 . . ? C17 C16 C15 119.5(6) . . ? C17 C16 H16 120.3 . . ? C15 C16 H16 120.3 . . ? C20 C19 C18 119.5(6) . . ? C20 C19 H19 120.2 . . ? C18 C19 H19 120.2 . . ? C17 C18 C19 120.2(5) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C15 C20 C19 119.9(5) . . ? C15 C20 C21 123.6(4) . . ? C19 C20 C21 116.5(5) . . ? N1 C21 O2 116.3(5) . . ? N1 C21 C20 131.0(4) . . ? O2 C21 C20 112.6(4) . . ? O2 C22 C23 103.6(4) . . ? O2 C22 H22A 111.0 . . ? C23 C22 H22A 111.0 . . ? O2 C22 H22B 111.0 . . ? C23 C22 H22B 111.0 . . ? H22A C22 H22B 109.0 . . ? N1 C23 C22 102.8(5) . . ? N1 C23 C24 111.3(4) . . ? C22 C23 C24 114.7(5) . . ? N1 C23 H23 109.3 . . ? C22 C23 H23 109.3 . . ? C24 C23 H23 109.3 . . ? C26 C24 C25 111.8(6) . . ? C26 C24 C23 110.3(6) . . ? C25 C24 C23 112.3(5) . . ? C26 C24 H24 107.4 . . ? C25 C24 H24 107.4 . . ? C23 C24 H24 107.4 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C32 118.5(5) . . ? C28 C27 P1 117.8(4) . . ? C32 C27 P1 123.7(4) . . ? C27 C28 C29 120.7(5) . . ? C27 C28 H28 119.7 . . ? C29 C28 H28 119.7 . . ? C30 C29 C28 120.2(5) . . ? C30 C29 H29 119.9 . . ? C28 C29 H29 119.9 . . ? C29 C30 C31 120.2(5) . . ? C29 C30 H30 119.9 . . ? C31 C30 H30 119.9 . . ? C30 C31 C32 120.9(6) . . ? C30 C31 H31 119.5 . . ? C32 C31 H31 119.5 . . ? C31 C32 C27 119.4(5) . . ? C31 C32 C33 117.8(5) . . ? C27 C32 C33 122.7(5) . . ? N2 C33 O1 118.1(5) . . ? N2 C33 C32 125.9(5) . . ? O1 C33 C32 115.8(5) . . ? O1 C34 C35 105.3(5) . . ? O1 C34 H34A 110.7 . . ? C35 C34 H34A 110.7 . . ? O1 C34 H34B 110.7 . . ? C35 C34 H34B 110.7 . . ? H34A C34 H34B 108.8 . . ? N2 C35 C34 103.8(6) . . ? N2 C35 C36 112.5(7) . . ? C34 C35 C36 115.1(7) . . ? N2 C35 H35 108.4 . . ? C34 C35 H35 108.4 . . ? C36 C35 H35 108.4 . . ? C38 C36 C35 110.3(9) . . ? C38 C36 C37 114.5(11) . . ? C35 C36 C37 111.9(8) . . ? C38 C36 H36 106.6 . . ? C35 C36 H36 106.6 . . ? C37 C36 H36 106.6 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? F1 C39 F2 118.2(12) . . ? F1 C39 F3 103.7(13) . . ? F2 C39 F3 99.9(12) . . ? F1 C39 S1 114.1(8) . . ? F2 C39 S1 113.5(7) . . ? F3 C39 S1 104.8(10) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 N1 2.119(4) . ? Rh1 C1 2.148(5) . ? Rh1 C2 2.151(5) . ? Rh1 C5 2.209(5) . ? Rh1 C6 2.245(5) . ? Rh1 P1 2.2735(13) . ? P1 C9 1.832(5) . ? P1 C15 1.832(5) . ? P1 C27 1.837(5) . ? F1 C39 1.208(12) . ? S1 O4 1.336(10) . ? S1 O3A 1.36(2) . ? S1 O5 1.394(14) . ? S1 O3 1.47(2) . ? S1 C39 1.803(9) . ? O1 C33 1.355(7) . ? O1 C34 1.451(9) . ? C1 C2 1.413(8) . ? C1 C8 1.506(8) . ? C1 H1 0.9800 . ? N1 C21 1.286(7) . ? N1 C23 1.484(7) . ? F2 C39 1.265(11) . ? O2 C21 1.338(6) . ? O2 C22 1.448(9) . ? C2 C3 1.502(9) . ? C2 H2 0.9800 . ? N2 C33 1.266(7) . ? N2 C35 1.487(8) . ? C3 C4 1.541(10) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? F3 C39 1.341(14) . ? C4 C5 1.528(9) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C7 C6 1.503(9) . ? C7 C8 1.513(9) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C6 C5 1.376(9) . ? C6 H6 0.9800 . ? C5 H5 0.9800 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C14 1.381(8) . ? C9 C10 1.391(8) . ? C10 C11 1.383(9) . ? C10 H10 0.9300 . ? C12 C13 1.357(11) . ? C12 C11 1.375(11) . ? C12 H12 0.9300 . ? C11 H11 0.9300 . ? C14 C13 1.408(9) . ? C14 H14 0.9300 . ? C13 H13 0.9300 . ? C15 C20 1.389(7) . ? C15 C16 1.399(8) . ? C17 C18 1.347(11) . ? C17 C16 1.400(8) . ? C17 H17 0.9300 . ? C16 H16 0.9300 . ? C19 C20 1.398(7) . ? C19 C18 1.408(10) . ? C19 H19 0.9300 . ? C18 H18 0.9300 . ? C20 C21 1.482(8) . ? C22 C23 1.514(8) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.551(9) . ? C23 H23 0.9800 . ? C24 C26 1.506(10) . ? C24 C25 1.531(11) . ? C24 H24 0.9800 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.398(7) . ? C27 C32 1.409(7) . ? C28 C29 1.402(8) . ? C28 H28 0.9300 . ? C29 C30 1.363(10) . ? C29 H29 0.9300 . ? C30 C31 1.380(9) . ? C30 H30 0.9300 . ? C31 C32 1.401(8) . ? C31 H31 0.9300 . ? C32 C33 1.468(7) . ? C34 C35 1.496(12) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.512(12) . ? C35 H35 0.9800 . ? C36 C38 1.487(16) . ? C36 C37 1.528(18) . ? C36 H36 0.9800 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? 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 C8 C1 C2 C3 -5.3(8) . . . . ? Rh1 C1 C2 C3 -106.4(5) . . . . ? C8 C1 C2 Rh1 101.1(5) . . . . ? C1 C2 C3 C4 91.1(7) . . . . ? Rh1 C2 C3 C4 8.2(7) . . . . ? C2 C3 C4 C5 -29.2(8) . . . . ? C8 C7 C6 C5 95.0(7) . . . . ? C8 C7 C6 Rh1 14.2(7) . . . . ? C7 C6 C5 C4 -2.3(8) . . . . ? Rh1 C6 C5 C4 100.9(5) . . . . ? C7 C6 C5 Rh1 -103.2(5) . . . . ? C3 C4 C5 C6 -47.2(8) . . . . ? C3 C4 C5 Rh1 34.8(7) . . . . ? C2 C1 C8 C7 -41.1(8) . . . . ? Rh1 C1 C8 C7 39.0(7) . . . . ? C6 C7 C8 C1 -35.3(8) . . . . ? C15 P1 C9 C14 -30.9(5) . . . . ? C27 P1 C9 C14 78.4(5) . . . . ? Rh1 P1 C9 C14 -151.6(5) . . . . ? C15 P1 C9 C10 149.0(4) . . . . ? C27 P1 C9 C10 -101.7(4) . . . . ? Rh1 P1 C9 C10 28.3(5) . . . . ? C14 C9 C10 C11 -0.9(9) . . . . ? P1 C9 C10 C11 179.2(5) . . . . ? C13 C12 C11 C10 1.5(11) . . . . ? C9 C10 C11 C12 0.2(10) . . . . ? C10 C9 C14 C13 -0.1(9) . . . . ? P1 C9 C14 C13 179.8(5) . . . . ? C11 C12 C13 C14 -2.5(12) . . . . ? C9 C14 C13 C12 1.8(11) . . . . ? C9 P1 C15 C20 -85.1(4) . . . . ? C27 P1 C15 C20 167.2(4) . . . . ? Rh1 P1 C15 C20 32.5(4) . . . . ? C9 P1 C15 C16 90.8(5) . . . . ? C27 P1 C15 C16 -17.0(5) . . . . ? Rh1 P1 C15 C16 -151.6(4) . . . . ? C18 C17 C16 C15 0.3(11) . . . . ? C20 C15 C16 C17 -0.4(9) . . . . ? P1 C15 C16 C17 -176.3(5) . . . . ? C16 C17 C18 C19 -1.0(12) . . . . ? C20 C19 C18 C17 1.9(11) . . . . ? C16 C15 C20 C19 1.2(8) . . . . ? P1 C15 C20 C19 177.1(4) . . . . ? C16 C15 C20 C21 -176.8(5) . . . . ? P1 C15 C20 C21 -0.9(7) . . . . ? C18 C19 C20 C15 -2.0(9) . . . . ? C18 C19 C20 C21 176.2(6) . . . . ? C23 N1 C21 O2 -6.6(6) . . . . ? Rh1 N1 C21 O2 170.5(3) . . . . ? C23 N1 C21 C20 171.0(5) . . . . ? Rh1 N1 C21 C20 -12.0(8) . . . . ? C22 O2 C21 N1 -5.9(6) . . . . ? C22 O2 C21 C20 176.2(4) . . . . ? C15 C20 C21 N1 -14.1(8) . . . . ? C19 C20 C21 N1 167.9(5) . . . . ? C15 C20 C21 O2 163.5(5) . . . . ? C19 C20 C21 O2 -14.5(7) . . . . ? C21 O2 C22 C23 15.1(6) . . . . ? C21 N1 C23 C22 15.3(6) . . . . ? Rh1 N1 C23 C22 -162.0(4) . . . . ? C21 N1 C23 C24 -108.0(5) . . . . ? Rh1 N1 C23 C24 74.7(5) . . . . ? O2 C22 C23 N1 -18.0(6) . . . . ? O2 C22 C23 C24 102.9(5) . . . . ? N1 C23 C24 C26 -169.0(6) . . . . ? C22 C23 C24 C26 74.8(8) . . . . ? N1 C23 C24 C25 65.6(6) . . . . ? C22 C23 C24 C25 -50.6(7) . . . . ? C9 P1 C27 C28 13.1(4) . . . . ? C15 P1 C27 C28 119.0(4) . . . . ? Rh1 P1 C27 C28 -110.0(4) . . . . ? C9 P1 C27 C32 -169.2(4) . . . . ? C15 P1 C27 C32 -63.3(4) . . . . ? Rh1 P1 C27 C32 67.7(4) . . . . ? C32 C27 C28 C29 0.5(7) . . . . ? P1 C27 C28 C29 178.4(4) . . . . ? C27 C28 C29 C30 3.2(8) . . . . ? C28 C29 C30 C31 -4.1(9) . . . . ? C29 C30 C31 C32 1.3(9) . . . . ? C30 C31 C32 C27 2.5(8) . . . . ? C30 C31 C32 C33 -173.0(5) . . . . ? C28 C27 C32 C31 -3.3(7) . . . . ? P1 C27 C32 C31 179.0(4) . . . . ? C28 C27 C32 C33 171.9(5) . . . . ? P1 C27 C32 C33 -5.8(6) . . . . ? C35 N2 C33 O1 3.3(7) . . . . ? C35 N2 C33 C32 -172.2(5) . . . . ? C34 O1 C33 N2 3.7(8) . . . . ? C34 O1 C33 C32 179.6(6) . . . . ? C31 C32 C33 N2 179.4(5) . . . . ? C27 C32 C33 N2 4.1(8) . . . . ? C31 C32 C33 O1 3.9(7) . . . . ? C27 C32 C33 O1 -171.5(5) . . . . ? C33 O1 C34 C35 -8.8(8) . . . . ? C33 N2 C35 C34 -8.5(7) . . . . ? C33 N2 C35 C36 -133.6(7) . . . . ? O1 C34 C35 N2 10.4(8) . . . . ? O1 C34 C35 C36 133.8(8) . . . . ? N2 C35 C36 C38 -75.0(11) . . . . ? C34 C35 C36 C38 166.4(9) . . . . ? N2 C35 C36 C37 53.7(10) . . . . ? C34 C35 C36 C37 -64.9(10) . . . . ? O4 S1 C39 F1 -38.5(14) . . . . ? O3A S1 C39 F1 159.4(16) . . . . ? O5 S1 C39 F1 73.1(16) . . . . ? O3 S1 C39 F1 -157.6(15) . . . . ? O4 S1 C39 F2 -177.8(11) . . . . ? O3A S1 C39 F2 20.1(15) . . . . ? O5 S1 C39 F2 -66.2(15) . . . . ? O3 S1 C39 F2 63.1(13) . . . . ? O4 S1 C39 F3 74.1(11) . . . . ? O3A S1 C39 F3 -87.9(15) . . . . ? O5 S1 C39 F3 -174.2(15) . . . . ? O3 S1 C39 F3 -44.9(13) . . . . ?