#------------------------------------------------------------------------------ #$Date: 2021-06-12 08:10:38 +0300 (Sat, 12 Jun 2021) $ #$Revision: 266416 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563374.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1563374 loop_ _publ_author_name 'Rood, Jeffrey A.' 'Subedi, Chhatra B.' 'Risell, John P.' 'Astashkin, Andrei V.' 'Rajaseelan, Edward' _publ_section_title ; [(1,2,5,6-\h)-Cycloocta-1,5-diene](1-ethyl-3-isopropyl-1,3-imidazol-2-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate ; _journal_coeditor_code WM4147 _journal_issue 6 _journal_name_full IUCrData _journal_page_first x210597 _journal_paper_doi 10.1107/S2414314621005976 _journal_volume 6 _journal_year 2021 _chemical_formula_iupac '[Rh (C8 H14 N2) (C8 H12) (C18 H15P)] B F4' _chemical_formula_moiety 'C34 H41 N2 P Rh +, B F4 -' _chemical_formula_sum 'C34 H41 B F4 N2 P Rh' _chemical_formula_weight 698.38 _chemical_name_systematic '[(1,2,5,6-\h)-Cycloocta-1,5-diene](1-ethyl-3-isopropyl-1,3-imidazol-2-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate' _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _cell_angle_alpha 90 _cell_angle_beta 109.164(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.4184(15) _cell_length_b 10.2177(8) _cell_length_c 18.5136(16) _cell_measurement_reflns_used 9851 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.17 _cell_measurement_theta_min 2.35 _cell_volume 3112.4(5) _computing_cell_refinement 'SAINT (Bruker, 2013)' _computing_data_collection 'APEX2 (Bruker, 2013)' _computing_data_reduction 'SAINT (Bruker, 2013)' _computing_molecular_graphics 'OLEX2 (Dolomanov et al., 2009)' _computing_publication_material 'OLEX2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL (Sheldrick, 2015b)' _computing_structure_solution 'SHELXT (Sheldrick, 2015a)' _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0144 _diffrn_reflns_av_unetI/netI 0.0216 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 18836 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.171 _diffrn_reflns_theta_min 2.329 _diffrn_source 'sealed tube' _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.651 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6724 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ' (SADABS; Krause et al., 2015)' _exptl_crystal_colour yellow--orange _exptl_crystal_density_diffrn 1.490 _exptl_crystal_description plate _exptl_crystal_F_000 1440 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.543 _refine_diff_density_min -0.289 _refine_ls_abs_structure_details ; Flack x determined using 3291 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013). ; _refine_ls_abs_structure_Flack -0.024(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 407 _refine_ls_number_reflns 6836 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0164 _refine_ls_R_factor_gt 0.0161 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+1.0840P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0404 _refine_ls_wR_factor_ref 0.0406 _reflns_number_gt 6747 _reflns_number_total 6836 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm4147sup1.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'C c' _cod_database_code 1563374 _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_hkl_file ; -2 0 0 4259.20 85.41 -2 0 0 4378.66 79.95 2 0 0 4234.09 108.23 2 0 0 4254.24 98.93 4 0 0 1750.42 42.15 4 0 0 1727.74 38.53 -4 0 0 1609.05 31.11 -4 0 0 1588.17 33.17 6 0 0 1182.58 27.74 -6 0 0 1140.05 23.79 -6 0 0 1178.39 22.47 6 0 0 1169.72 30.11 -8 0 0 1329.88 27.51 -8 0 0 1359.52 26.04 8 0 0 1330.54 34.75 10 0 0 413.14 12.03 -10 0 0 402.72 9.38 -10 0 0 404.89 9.67 -12 0 0 1149.44 24.01 -12 0 0 1161.47 25.20 12 0 0 1234.08 31.79 -14 0 0 992.79 21.73 14 0 0 985.38 27.13 -14 0 0 955.80 20.76 16 0 0 421.14 13.44 -16 0 0 416.04 11.01 -16 0 0 403.78 10.83 18 0 0 894.17 26.08 -18 0 0 918.69 21.18 -18 0 0 886.46 20.45 -20 0 0 273.66 9.13 1 -1 0 872.26 15.91 -1 -1 0 848.45 20.07 1 -1 0 835.12 22.06 -1 -1 0 880.60 16.02 1 1 0 838.76 19.83 1 1 0 866.71 21.95 -1 1 0 867.98 17.20 -1 1 0 847.76 22.33 -1 1 0 877.83 15.90 1 1 0 866.93 15.88 -3 -1 0 791.97 14.44 -3 1 0 764.06 14.43 3 1 0 726.50 19.71 -5 -1 0 1423.66 26.26 5 -1 0 1380.01 35.14 5 -1 0 1373.77 32.22 -5 -1 0 1385.20 27.75 5 1 0 1386.49 35.69 -5 1 0 1382.95 26.24 -5 1 0 1391.90 28.11 -7 -1 0 161.00 4.32 7 -1 0 183.16 5.38 -7 -1 0 169.10 4.44 7 -1 0 176.76 5.29 -7 1 0 160.52 4.60 7 1 0 180.64 5.89 -7 1 0 160.27 4.39 -9 -1 0 78.67 2.82 -9 -1 0 80.43 3.01 9 -1 0 89.75 3.46 -9 1 0 77.47 2.99 -9 1 0 79.45 3.10 9 1 0 90.99 3.91 11 -1 0 15.10 1.67 -11 -1 0 12.27 1.50 -11 -1 0 10.13 1.31 -11 1 0 9.22 1.34 11 1 0 10.95 1.71 -11 1 0 10.63 1.43 13 -1 0 142.44 5.59 -13 -1 0 144.39 4.71 -13 -1 0 141.51 4.90 13 1 0 135.14 5.97 -13 1 0 142.18 5.00 -13 1 0 142.06 4.93 15 -1 0 244.47 8.48 -15 -1 0 237.05 7.22 -15 1 0 233.84 7.18 15 1 0 235.55 8.90 -15 1 0 229.20 7.30 17 -1 0 47.99 3.61 -17 -1 0 48.57 3.54 -17 1 0 42.65 3.42 17 1 0 50.69 4.09 -17 1 0 46.35 3.47 -17 1 0 48.63 4.09 -19 -1 0 93.88 4.99 -19 1 0 89.59 4.95 19 1 0 96.88 5.83 -19 1 0 88.95 4.87 -19 1 0 99.18 5.98 -21 -1 0 66.23 4.67 -21 1 0 71.68 4.83 -21 1 0 75.03 5.70 0 -2 0 2002.74 45.59 0 -2 0 1969.94 46.04 0 2 0 1988.77 39.35 0 2 0 1967.49 50.65 0 2 0 1977.54 45.44 0 2 0 1997.62 45.26 -2 -2 0 2617.83 63.97 -2 -2 0 2696.46 50.25 -2 2 0 2686.97 54.50 2 2 0 2711.75 71.27 2 2 0 2788.37 53.85 -2 2 0 2729.60 50.28 -2 2 0 2672.99 69.64 2 2 0 2699.52 62.05 -4 -2 0 1140.70 21.40 4 2 0 1141.90 26.80 -4 2 0 1109.21 23.16 4 2 0 1160.62 29.58 -4 2 0 1119.09 21.41 -6 -2 0 72.44 2.38 6 -2 0 71.87 2.60 6 2 0 71.06 3.08 -6 2 0 75.53 2.69 6 2 0 71.95 3.35 -6 2 0 75.91 2.43 -8 -2 0 372.43 8.43 8 -2 0 378.16 10.47 8 -2 0 376.02 10.03 8 2 0 386.16 11.56 -8 2 0 374.11 9.11 -8 2 0 384.42 10.00 -8 2 0 371.50 8.46 -10 -2 0 221.06 5.92 10 -2 0 226.22 6.96 10 2 0 225.72 7.96 -10 2 0 218.81 6.33 -10 2 0 225.00 7.09 -10 2 0 223.12 6.00 12 -2 0 360.89 10.12 -12 -2 0 318.77 8.33 -12 2 0 327.19 8.41 -12 2 0 321.89 9.88 -12 2 0 310.35 8.78 12 2 0 342.68 11.17 -14 -2 0 469.92 11.55 14 -2 0 490.92 14.05 -14 2 0 474.58 12.23 -14 2 0 466.85 11.56 14 2 0 472.32 15.22 -14 2 0 484.43 13.76 16 -2 0 520.28 15.50 -16 -2 0 522.23 12.94 -16 2 0 518.78 15.18 -16 2 0 522.51 12.95 -16 2 0 520.39 13.52 16 2 0 519.57 16.85 -18 -2 0 252.19 8.16 -18 2 0 249.72 8.17 18 2 0 252.82 10.29 -18 2 0 246.71 8.41 -18 2 0 236.00 9.36 -20 -2 0 16.70 2.70 -20 2 0 25.77 3.79 -20 2 0 26.71 3.33 -20 2 0 19.60 2.95 20 2 0 24.03 3.63 -1 -3 0 2566.84 58.38 1 3 0 2485.15 66.69 -1 3 0 2649.23 46.76 1 3 0 2436.60 58.33 -1 3 0 2639.43 50.42 1 3 0 2505.87 50.30 -1 3 0 2663.38 65.33 1 3 0 2419.99 59.62 -3 -3 0 2627.89 48.01 3 3 0 2547.42 51.15 -3 3 0 2640.28 47.45 3 3 0 2537.83 59.11 -3 3 0 2585.94 51.33 -3 3 0 2550.91 67.05 3 3 0 2556.66 65.52 -5 -3 0 1249.53 23.66 5 -3 0 1244.58 28.69 -5 3 0 1215.63 25.76 5 3 0 1289.86 33.05 -5 3 0 1236.56 23.69 7 -3 0 639.94 14.91 -7 -3 0 591.02 12.43 -7 3 0 566.36 12.43 7 3 0 661.19 17.68 -7 3 0 582.83 14.82 -9 -3 0 1516.44 29.51 -9 3 0 1526.33 29.58 -9 3 0 1516.83 34.81 -9 3 0 1511.04 31.89 9 3 0 1537.33 40.60 11 -3 0 376.67 10.34 -11 -3 0 346.16 8.60 11 3 0 356.08 11.91 -11 3 0 357.74 10.31 -11 3 0 348.53 9.37 -11 3 0 345.24 8.63 -13 -3 0 302.55 8.23 13 -3 0 336.26 9.66 13 3 0 339.96 11.51 -13 3 0 295.45 8.25 -13 3 0 309.77 8.95 -13 3 0 306.92 9.83 -15 -3 0 579.05 13.65 15 -3 0 583.49 16.68 -15 3 0 576.25 14.59 -15 3 0 554.13 13.58 15 3 0 575.46 18.32 -15 3 0 565.06 16.07 -17 -3 0 420.94 11.37 -17 3 0 429.04 13.51 17 3 0 424.84 15.06 -17 3 0 431.12 11.50 -17 3 0 432.85 12.15 -19 -3 0 118.49 5.57 -19 3 0 125.22 6.65 19 3 0 112.42 6.88 -19 3 0 119.75 5.69 -19 3 0 118.07 5.89 0 -4 0 93.58 2.81 0 -4 0 88.61 2.82 0 4 0 90.47 2.67 0 4 0 88.08 3.72 2 4 0 38.87 1.75 -2 4 0 41.70 2.17 -2 4 0 41.19 1.20 2 4 0 39.09 1.73 -2 4 0 44.06 1.87 2 4 0 37.87 1.43 2 4 0 41.10 2.52 -4 -4 0 21.69 1.08 4 4 0 24.69 1.02 -4 4 0 21.66 1.55 -4 4 0 19.65 1.08 4 4 0 24.93 2.20 6 -4 0 10.69 0.89 -6 -4 0 9.01 0.97 -6 4 0 8.36 0.99 -6 4 0 8.26 1.24 -6 4 0 11.18 1.58 6 4 0 9.60 1.75 8 -4 0 232.56 6.46 -8 -4 0 238.77 5.77 -8 4 0 229.09 7.10 -8 4 0 229.62 6.59 -8 4 0 234.24 5.82 8 4 0 226.69 8.46 -10 -4 0 306.94 7.50 10 4 0 304.06 10.76 -10 4 0 311.35 9.18 -10 4 0 304.64 7.58 -10 4 0 297.46 8.40 -12 -4 0 69.28 3.19 12 -4 0 70.91 3.15 -12 4 0 75.39 3.37 -12 4 0 76.44 4.08 12 4 0 71.33 4.62 -12 4 0 76.21 3.82 -14 -4 0 16.96 2.07 -14 4 0 14.66 1.96 -14 4 0 15.41 2.49 14 4 0 15.72 2.77 -14 4 0 14.93 2.21 -16 -4 0 87.47 4.24 -16 4 0 90.03 4.73 -16 4 0 79.49 4.96 16 4 0 83.20 5.67 -16 4 0 81.59 4.27 -18 -4 0 1.24 1.58 -18 4 0 0.41 1.57 18 4 0 0.99 1.86 -18 4 0 0.81 1.71 -18 4 0 1.90 1.75 -20 -4 0 10.68 2.45 20 4 0 13.19 3.17 -20 4 0 10.11 2.48 -20 4 0 13.03 2.87 -20 4 0 9.47 2.82 1 -5 0 1617.13 36.54 1 5 0 1605.07 36.35 -1 5 0 1560.55 32.29 1 5 0 1615.98 36.35 1 5 0 1611.01 41.65 1 5 0 1589.38 32.02 -1 5 0 1564.40 41.31 -1 5 0 1567.77 35.93 3 5 0 1708.55 45.98 3 5 0 1752.45 34.98 -3 5 0 1756.19 35.81 -3 5 0 1793.45 32.53 -3 5 0 1784.21 39.56 -3 5 0 1782.55 45.17 3 5 0 1775.57 40.81 3 5 0 1690.85 40.74 5 -5 0 725.89 18.15 -5 -5 0 707.94 13.92 5 5 0 688.71 17.77 5 5 0 701.60 14.55 -5 5 0 725.29 14.02 5 5 0 699.88 20.47 -5 5 0 718.39 17.43 -5 5 0 726.36 15.86 7 -5 0 616.14 14.37 -7 -5 0 599.67 12.25 7 5 0 588.05 17.94 -7 5 0 587.19 12.31 -7 5 0 588.98 13.91 -7 5 0 576.93 15.13 7 5 0 615.41 12.40 -9 -5 0 433.93 9.83 9 -5 0 474.70 11.50 -9 5 0 442.57 12.21 -9 5 0 423.96 11.17 9 5 0 448.06 14.51 -9 5 0 437.30 9.94 -11 -5 0 170.67 5.19 -11 5 0 172.00 6.09 11 5 0 189.18 7.98 -11 5 0 168.74 6.47 -11 5 0 178.79 5.36 -13 -5 0 91.20 3.86 -13 5 0 92.68 4.52 -13 5 0 87.72 3.90 13 5 0 106.51 6.00 -13 5 0 96.78 4.93 -15 -5 0 386.63 10.12 15 5 0 385.93 14.23 -15 5 0 384.69 11.25 -15 5 0 364.97 10.07 -15 5 0 395.43 12.33 -17 -5 0 203.06 8.91 -17 -5 0 222.99 7.29 -17 5 0 216.37 8.72 -17 5 0 206.66 7.91 17 5 0 205.52 9.88 -17 5 0 199.47 7.10 -19 -5 0 184.38 7.02 -19 5 0 177.42 8.27 19 5 0 175.32 9.39 -19 5 0 190.52 7.89 -19 5 0 180.14 7.05 0 6 0 279.95 6.84 0 6 0 284.40 9.34 2 -6 0 669.43 15.42 2 6 0 673.54 15.54 -2 6 0 611.87 16.20 2 6 0 666.47 13.82 -2 6 0 613.61 14.26 2 6 0 659.54 18.88 2 6 0 672.72 15.56 -2 6 0 627.57 18.20 -4 6 0 334.30 6.70 4 6 0 303.67 10.73 4 6 0 299.57 8.70 -4 6 0 326.68 8.19 -4 6 0 332.33 9.35 4 6 0 315.31 7.14 -4 6 0 327.58 9.84 6 -6 0 469.89 12.74 -6 -6 0 465.49 9.62 6 6 0 470.02 9.84 6 6 0 455.57 14.84 -6 6 0 449.66 11.31 -6 6 0 462.63 12.56 -6 6 0 475.61 9.75 -8 -6 0 372.82 8.31 8 -6 0 374.07 9.41 8 -6 0 369.33 10.16 -8 6 0 377.30 8.42 8 6 0 373.76 8.00 -8 6 0 371.62 10.79 8 6 0 365.49 12.82 -8 6 0 353.67 9.74 -10 -6 0 416.39 9.55 10 6 0 391.42 14.18 -10 6 0 410.93 11.08 -10 6 0 430.03 9.71 -10 6 0 414.76 12.03 -12 -6 0 245.56 6.70 -12 6 0 237.30 7.78 -12 6 0 239.58 6.72 12 6 0 225.38 9.93 -12 6 0 236.75 8.43 -14 -6 0 342.46 9.15 -14 6 0 339.06 11.30 -14 6 0 347.01 10.52 -14 6 0 346.69 9.26 14 6 0 352.95 13.49 -16 -6 0 265.27 8.10 16 6 0 274.20 11.79 -16 6 0 264.58 9.23 -16 6 0 262.67 9.92 -16 6 0 267.57 8.18 -18 -6 0 96.80 4.94 -18 -6 0 103.61 6.65 -18 6 0 98.25 5.68 -18 6 0 98.42 5.03 -18 6 0 102.89 6.19 18 6 0 95.27 6.97 1 -7 0 137.82 4.26 1 7 0 141.05 6.06 -1 7 0 143.57 5.85 1 7 0 129.67 3.99 -1 7 0 139.22 4.30 3 -7 0 75.72 2.52 3 7 0 75.02 2.54 3 7 0 75.72 2.76 -3 7 0 72.89 3.84 -3 7 0 76.33 3.86 3 7 0 71.44 2.70 3 7 0 72.59 4.32 -3 7 0 70.80 3.09 5 -7 0 6.68 1.58 -5 7 0 2.34 1.12 5 7 0 4.86 0.75 5 7 0 5.38 1.09 -5 7 0 5.23 1.27 5 7 0 5.45 1.66 -5 7 0 4.53 0.74 -5 7 0 5.54 1.59 5 7 0 6.47 1.13 -7 -7 0 83.72 2.78 7 -7 0 84.62 3.99 7 7 0 87.46 2.48 -7 7 0 87.57 2.90 7 7 0 84.80 5.20 -7 7 0 84.66 4.27 -7 7 0 81.55 3.88 7 7 0 83.22 3.87 -9 -7 0 165.25 4.68 -9 7 0 166.30 6.00 -9 7 0 169.45 4.80 9 7 0 165.46 7.86 -9 7 0 163.42 6.54 -11 -7 0 60.03 2.85 -11 7 0 64.84 3.07 -11 7 0 54.86 3.95 -11 7 0 61.34 3.81 11 7 0 63.10 4.98 -13 -7 0 43.10 2.78 -13 7 0 44.51 3.69 13 7 0 48.46 4.71 -13 7 0 42.77 2.93 -13 7 0 43.98 3.84 -15 -7 0 3.26 1.42 -15 7 0 1.67 1.42 15 7 0 4.51 2.34 -15 7 0 0.74 1.68 -15 7 0 1.23 1.82 -17 -7 0 18.11 3.67 -17 -7 0 14.42 2.33 -17 7 0 14.86 2.82 -17 7 0 20.06 3.40 -17 7 0 14.35 2.39 17 7 0 16.77 3.65 0 8 0 1464.12 39.73 0 8 0 1469.57 30.46 2 -8 0 756.38 18.05 2 8 0 707.83 21.91 -2 8 0 761.41 21.50 -2 8 0 737.98 16.63 2 8 0 742.61 16.02 4 -8 0 323.30 8.00 -4 8 0 299.17 10.20 4 8 0 327.96 8.46 4 8 0 309.42 11.38 -4 8 0 295.53 8.35 -4 8 0 278.88 9.57 4 8 0 319.04 7.30 6 -8 0 705.21 18.81 -6 8 0 673.91 16.17 6 8 0 694.88 17.59 -6 8 0 675.74 13.57 6 8 0 690.10 21.33 -6 8 0 645.46 17.93 8 -8 0 201.33 7.24 -8 8 0 222.03 5.50 -8 8 0 219.60 7.14 -8 8 0 219.44 8.01 8 8 0 198.83 9.18 8 8 0 200.23 7.20 -10 -8 0 204.16 5.74 -10 8 0 217.49 7.53 -10 8 0 230.66 6.04 -10 8 0 211.11 8.12 10 8 0 212.66 9.80 10 8 0 216.85 7.85 -12 -8 0 531.09 12.08 -12 8 0 534.37 14.34 -12 8 0 524.40 12.18 -12 8 0 526.15 15.63 12 8 0 519.64 18.52 -14 -8 0 136.62 5.03 -14 8 0 142.43 6.93 -14 8 0 134.78 5.16 14 8 0 131.35 8.05 -14 8 0 135.43 6.31 -16 -8 0 143.18 5.45 16 8 0 129.68 8.31 -16 8 0 120.80 5.34 -16 8 0 129.18 7.05 -16 8 0 131.85 6.61 1 9 0 381.44 13.11 -1 9 0 375.61 9.52 -1 9 0 366.86 12.72 1 9 0 384.72 9.27 3 9 0 16.16 2.73 -3 9 0 16.11 2.38 -3 9 0 14.60 1.85 3 9 0 14.60 1.50 5 -9 0 149.04 6.53 -5 9 0 132.20 5.19 5 9 0 145.54 4.71 -5 9 0 133.34 6.15 -5 9 0 136.69 6.06 5 9 0 138.94 7.23 7 -9 0 372.36 11.70 7 9 0 358.99 13.69 -7 9 0 371.16 10.38 7 9 0 358.28 10.58 -7 9 0 369.96 11.76 -9 9 0 448.65 12.22 9 9 0 429.82 15.95 -9 9 0 432.75 13.48 9 9 0 430.14 12.79 11 9 0 199.50 9.94 -11 9 0 198.32 8.31 -11 9 0 205.80 7.62 11 9 0 196.10 7.71 13 9 0 37.60 4.88 -13 9 0 45.47 4.23 13 9 0 40.92 3.70 -13 9 0 51.17 4.13 -15 9 0 128.38 6.52 -15 9 0 119.01 6.84 15 9 0 113.77 8.04 15 9 0 118.67 6.47 0 10 0 1.21 1.07 0 10 0 1.24 1.49 -2 10 0 172.70 7.87 -2 10 0 185.54 6.03 2 10 0 187.08 8.51 2 10 0 194.42 5.52 4 -10 0 92.96 5.51 -4 10 0 91.45 5.15 -4 10 0 89.13 4.18 4 10 0 89.14 5.87 6 -10 0 6.96 2.06 6 10 0 5.98 2.22 -6 10 0 8.15 2.37 -6 10 0 5.83 1.65 8 10 0 106.04 6.91 -8 10 0 99.61 5.75 -8 10 0 94.81 4.97 10 10 0 27.98 2.88 10 10 0 32.13 4.50 -10 10 0 31.78 3.50 -10 10 0 30.21 3.76 -12 10 0 21.10 3.54 12 10 0 17.53 3.75 -12 10 0 17.87 2.92 12 10 0 21.03 2.87 1 -11 0 69.01 5.47 1 11 0 66.77 5.11 -1 11 0 68.91 4.99 -1 11 0 72.58 3.60 3 -11 0 149.11 7.62 -3 11 0 149.66 7.26 3 11 0 148.47 7.88 -3 11 0 149.55 5.59 5 -11 0 184.51 8.27 -5 11 0 169.98 6.47 -5 11 0 181.28 7.98 5 11 0 195.40 9.42 7 -11 0 481.53 15.24 7 11 0 479.48 17.60 -7 11 0 460.22 12.98 -9 11 0 482.50 13.68 9 11 0 487.71 18.23 -9 11 0 484.84 15.55 11 11 0 111.65 7.87 -11 11 0 109.23 5.91 -11 11 0 105.93 6.53 0 -12 0 70.96 5.82 0 12 0 74.94 5.58 -2 -12 0 59.32 5.70 2 -12 0 62.84 5.36 -2 12 0 63.29 5.08 -2 12 0 62.68 3.73 2 12 0 62.27 5.34 4 -12 0 32.54 4.06 -4 12 0 25.51 3.58 4 12 0 35.51 4.51 -4 12 0 29.95 3.06 6 -12 0 111.04 6.61 -6 12 0 108.35 5.41 6 12 0 122.02 7.77 -8 12 0 179.89 7.24 8 12 0 172.06 9.77 1 -13 0 25.97 4.47 -1 -13 0 17.24 3.97 1 13 0 22.96 3.90 -1 13 0 19.52 3.60 -20 0 1 2.54 1.79 18 0 -1 1.41 1.53 -18 0 1 1.12 1.41 -18 0 1 2.03 1.52 16 0 -1 0.53 1.21 -16 0 1 -0.41 1.16 -16 0 1 0.04 1.06 14 0 -1 0.77 1.11 -14 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2631.65 60.38 7 3 -4 2639.73 67.58 -7 3 4 2606.94 53.08 -7 3 4 2584.62 49.30 -5 -3 4 1962.28 46.99 -5 -3 4 2018.24 37.55 5 -3 -4 2069.95 46.65 5 3 -4 2045.25 46.88 -5 3 4 1977.85 40.89 -5 3 4 2044.56 37.89 5 3 -4 2019.17 51.97 -5 3 4 2022.54 46.43 3 -3 -4 1391.36 31.87 3 -3 -4 1357.79 32.96 -3 -3 4 1392.64 25.44 -3 -3 4 1371.22 31.85 3 3 -4 1346.86 35.37 -3 3 4 1335.07 27.92 -3 3 4 1360.63 31.68 3 3 -4 1369.13 31.62 1 -3 -4 812.85 20.36 -1 -3 4 835.15 18.94 1 -3 -4 801.61 19.44 -1 3 4 796.46 16.96 1 3 -4 804.40 21.22 -1 3 4 809.54 21.81 -1 3 4 811.46 19.36 1 -3 4 1998.55 44.29 -1 -3 -4 1946.71 45.26 -1 -3 -4 1911.27 46.60 1 3 4 1957.00 39.11 -1 3 -4 1953.45 39.05 -1 3 -4 1955.58 48.96 1 3 4 1891.36 45.19 1 3 4 1957.75 50.15 -3 -3 -4 830.58 21.39 3 3 4 857.24 22.96 -3 3 -4 832.02 17.85 -3 3 -4 845.92 19.79 -3 3 -4 836.32 16.38 3 3 4 833.60 20.66 -5 -3 -4 616.33 12.75 -5 -3 -4 615.13 16.35 -5 3 -4 616.08 13.80 5 3 4 567.69 17.37 -5 3 -4 616.97 12.59 -5 3 -4 631.08 15.33 -7 -3 -4 1590.38 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4.82 6 -4 -14 238.82 9.22 -6 -4 14 222.22 7.94 6 4 -14 245.57 8.92 6 4 -14 237.08 9.00 -6 4 14 220.31 7.40 -6 4 14 235.51 8.22 6 4 -14 232.97 7.44 4 -4 -14 30.06 3.43 -4 -4 14 32.50 2.62 4 4 -14 33.33 2.92 4 4 -14 30.16 3.09 4 4 -14 33.10 3.01 -4 4 14 28.10 2.69 -4 4 14 30.63 2.78 -2 -4 14 26.07 2.38 2 -4 -14 26.44 3.31 2 4 -14 28.38 2.67 -2 4 14 25.68 2.72 2 4 -14 29.49 3.04 -2 4 14 17.81 2.27 2 4 -14 26.19 2.83 0 -4 -14 271.35 10.15 0 -4 14 260.28 8.52 0 4 -14 265.60 8.77 0 4 14 260.95 9.29 0 4 14 257.15 8.28 0 4 -14 264.83 9.24 0 4 -14 256.97 8.80 -2 -4 -14 16.41 3.07 2 -4 14 14.78 2.06 2 4 14 13.54 2.30 -2 4 -14 15.02 2.43 -2 4 -14 14.44 2.65 4 -4 14 42.95 3.14 -4 -4 -14 44.59 4.27 -4 4 -14 40.28 3.28 4 4 14 46.80 3.81 -4 4 -14 36.61 3.75 -6 -4 -14 48.52 4.52 6 -4 14 53.00 3.59 6 4 14 54.48 4.41 6 4 14 52.77 4.24 -6 4 -14 55.36 4.73 8 -4 14 31.80 3.14 -8 -4 -14 30.71 4.13 8 4 14 34.67 3.81 -8 4 -14 27.67 4.04 8 4 14 31.57 3.69 -10 -4 -14 48.50 4.91 10 4 14 50.63 4.54 10 4 14 47.80 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7 5 -14 263.32 10.05 -7 5 14 246.70 8.21 -5 -5 14 163.43 6.18 5 -5 -14 154.48 7.34 5 5 -14 153.58 6.80 5 5 -14 149.13 6.03 -5 5 14 150.52 5.90 -5 5 14 158.62 6.40 3 -5 -14 79.66 5.29 -3 -5 14 91.35 4.25 3 5 -14 85.13 4.64 3 5 -14 82.05 4.55 -3 5 14 87.91 4.37 -3 5 14 90.64 4.71 1 -5 -14 92.69 5.82 -1 -5 14 88.58 4.25 1 5 -14 101.83 4.63 -1 5 14 88.18 4.50 1 5 -14 103.00 5.17 -1 5 14 92.82 4.98 1 -5 14 347.82 10.48 -1 -5 -14 358.64 12.70 1 5 14 344.03 11.50 1 5 14 349.76 10.34 -1 5 -14 337.76 11.17 -3 -5 -14 1025.41 28.56 3 -5 14 1010.04 25.73 3 5 14 1004.01 27.14 -3 5 -14 1018.24 26.20 -5 -5 -14 361.63 13.20 5 -5 14 353.17 10.99 5 5 14 352.97 13.41 -5 5 -14 358.89 12.27 5 5 14 372.37 12.47 -7 -5 -14 225.38 9.94 7 5 14 220.18 9.85 -7 5 -14 224.21 9.50 7 5 14 224.15 9.29 -9 -5 -14 37.63 4.69 9 5 14 33.72 3.91 9 5 14 29.32 4.00 -9 5 -14 37.82 4.75 -18 -6 14 251.65 10.94 -18 -6 14 245.30 7.82 -18 6 14 248.47 8.49 -18 6 14 251.86 9.34 18 6 -14 263.93 12.34 16 -6 -14 210.06 8.57 -16 -6 14 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21 153.13 8.02 -14 2 21 161.32 6.85 -14 2 21 169.25 6.80 -14 2 21 149.98 7.78 14 2 -21 159.25 8.63 -12 -2 21 246.12 8.10 -12 -2 21 238.92 7.89 -12 -2 21 235.27 9.94 12 -2 -21 238.65 10.47 -12 2 21 231.87 8.16 -12 2 21 233.35 9.76 12 2 -21 229.89 10.42 -12 2 21 244.94 8.62 10 -2 -21 158.31 8.22 -10 -2 21 156.09 6.20 -10 -2 21 150.48 7.56 10 2 -21 154.48 8.20 -10 2 21 162.42 7.73 -10 2 21 153.06 6.66 8 -2 -21 145.19 8.12 -8 -2 21 157.47 7.52 -8 -2 21 159.41 6.33 -8 2 21 154.02 7.54 -8 2 21 158.94 6.74 8 2 -21 156.86 8.14 6 -2 -21 390.32 14.26 -6 -2 21 389.28 11.44 -6 -2 21 380.92 13.15 6 2 -21 392.14 14.15 -6 2 21 380.70 13.29 -6 2 21 373.24 11.74 -4 -2 21 130.69 6.70 4 -2 -21 136.61 7.63 4 2 -21 131.69 7.37 -4 2 21 118.69 6.67 -4 2 21 118.33 6.07 -2 -2 21 74.65 5.12 2 -2 -21 69.64 5.85 -2 2 21 78.57 5.10 -2 2 21 75.03 5.29 2 2 -21 69.89 5.49 0 -2 21 125.84 6.68 0 -2 -21 114.99 7.15 0 2 21 123.48 6.94 0 2 -21 114.43 6.94 0 2 -21 121.35 6.40 -2 -2 -21 277.70 11.79 2 -2 21 294.82 11.21 -2 2 -21 284.21 11.44 2 2 21 296.18 11.62 -2 2 -21 290.31 10.87 15 -3 -21 5.85 2.70 -15 -3 21 12.15 2.41 -15 -3 21 11.41 2.99 -15 3 21 9.89 2.68 15 3 -21 7.56 2.97 -15 3 21 7.66 2.32 -15 3 21 9.52 2.31 13 -3 -21 90.73 6.37 -13 -3 21 81.24 5.85 -13 -3 21 83.62 4.64 -13 3 21 93.86 5.35 13 3 -21 90.44 6.96 13 3 -21 91.04 6.50 -13 3 21 87.39 5.86 -13 3 21 82.28 4.84 -11 -3 21 72.41 5.32 -11 -3 21 74.81 4.09 -11 -3 21 77.88 4.31 11 -3 -21 67.86 5.71 -11 3 21 73.16 5.32 11 3 -21 66.67 5.93 11 3 -21 68.97 5.90 -11 3 21 78.22 4.88 -11 3 21 74.29 4.50 9 -3 -21 141.78 8.04 -9 -3 21 139.12 7.15 -9 -3 21 143.64 5.83 9 3 -21 128.31 7.60 -9 3 21 131.99 7.05 -9 3 21 149.44 6.63 -7 -3 21 62.26 4.12 7 -3 -21 65.53 5.58 -7 -3 21 61.00 4.67 -7 3 21 62.07 4.45 -7 3 21 63.44 4.86 7 3 -21 64.32 5.33 5 -3 -21 19.44 3.72 -5 -3 21 17.48 2.94 5 3 -21 14.70 3.20 -5 3 21 19.32 2.97 -5 3 21 14.84 2.89 -3 -3 21 29.50 3.54 3 -3 -21 20.38 3.80 3 3 -21 27.88 4.04 -3 3 21 31.39 3.75 -3 3 21 27.44 3.61 1 -3 -21 81.15 6.35 -1 -3 21 85.68 5.39 -1 3 21 74.08 5.13 1 3 -21 76.22 5.77 1 3 -21 74.29 5.25 -1 3 21 82.63 5.63 -1 -3 -21 17.12 3.68 1 -3 21 20.62 3.31 1 3 21 16.10 3.15 -1 3 -21 17.70 3.45 -1 3 -21 21.12 3.67 -14 -4 21 171.19 8.61 14 4 -21 168.34 9.65 -14 4 21 169.20 8.19 -12 -4 21 244.09 8.01 12 -4 -21 239.75 10.83 -12 -4 21 235.52 10.05 -12 4 21 246.41 8.48 -12 4 21 251.53 9.19 -12 4 21 242.49 10.01 12 4 -21 233.91 11.35 -10 -4 21 452.62 11.95 -10 -4 21 464.23 15.11 10 -4 -21 450.61 16.22 10 4 -21 437.21 16.48 -10 4 21 450.90 13.49 -10 4 21 459.02 15.07 10 4 -21 423.83 15.78 -8 -4 21 168.89 6.50 8 -4 -21 168.09 8.84 -8 -4 21 170.95 7.93 8 4 -21 175.40 8.85 8 4 -21 170.31 8.71 -8 4 21 168.35 7.33 -8 4 21 171.05 8.04 6 -4 -21 324.44 13.20 -6 -4 21 348.00 12.08 -6 4 21 348.57 12.40 6 4 -21 325.26 12.81 6 4 -21 322.88 12.85 -6 4 21 337.77 11.08 -4 -4 21 105.79 6.02 4 -4 -21 105.21 7.14 -4 4 21 109.66 6.46 -4 4 21 115.53 6.03 4 4 -21 102.61 6.62 2 -4 -21 64.07 5.73 -2 -4 21 49.36 4.26 -2 4 21 47.59 4.60 -2 4 21 49.77 4.37 2 4 -21 57.98 5.04 2 4 -21 53.69 4.77 0 -4 21 151.74 7.35 0 -4 -21 160.44 8.91 0 4 21 154.90 7.99 0 4 21 144.92 7.21 0 4 -21 151.99 7.59 0 4 -21 170.35 8.34 11 -5 -21 57.64 5.59 -11 -5 21 64.89 3.91 -11 -5 21 62.54 5.08 -11 5 21 61.95 4.27 -11 5 21 64.98 4.80 -11 5 21 59.90 4.91 11 5 -21 47.12 5.45 -9 -5 21 74.89 5.32 -9 -5 21 81.20 4.24 9 -5 -21 63.82 5.91 -9 5 21 75.07 5.35 9 5 -21 72.38 5.97 -9 5 21 83.84 5.31 7 -5 -21 165.03 9.10 -7 -5 21 164.69 7.81 7 5 -21 171.50 8.64 -7 5 21 174.23 8.22 -7 5 21 179.11 7.68 -5 -5 21 181.50 8.14 5 -5 -21 172.34 9.48 -5 5 21 190.52 7.96 -5 5 21 187.87 8.61 -3 -5 21 51.28 4.31 3 -5 -21 52.78 5.54 -3 5 21 55.50 4.75 -3 5 21 50.52 4.37 3 5 -21 46.67 5.00 3 5 -21 42.51 4.60 1 -5 -21 120.90 8.00 -1 -5 21 122.87 6.45 -1 5 21 120.56 6.42 1 5 -21 119.60 7.28 1 5 -21 116.51 6.78 -1 5 21 127.62 7.13 8 -6 -21 156.76 9.02 -8 -6 21 162.82 7.78 -8 -6 21 155.22 5.92 -8 6 21 160.29 7.85 -8 6 21 169.37 7.65 8 6 -21 157.89 8.56 -6 -6 21 39.23 4.02 6 -6 -21 40.16 5.30 -6 6 21 40.93 4.10 -6 6 21 37.60 4.20 -14 0 22 566.60 18.00 -14 0 22 537.18 14.47 -14 0 22 562.58 14.94 14 0 -22 523.59 18.29 12 0 -22 331.48 13.41 -12 0 22 367.93 13.14 -12 0 22 360.90 10.99 -12 0 22 359.80 10.71 -10 0 22 315.72 11.78 10 0 -22 281.14 11.96 -10 0 22 309.36 9.89 -8 0 22 147.75 6.47 8 0 -22 144.88 8.04 -8 0 22 143.86 7.44 6 0 -22 92.29 6.53 -6 0 22 100.60 5.43 -6 0 22 103.31 6.18 4 0 -22 116.78 7.27 -4 0 22 119.74 6.70 -4 0 22 117.77 6.05 -2 0 22 393.10 13.64 2 0 -22 371.47 14.12 0 0 -22 196.93 9.49 0 0 22 199.39 9.08 13 -1 -22 25.76 4.16 -13 -1 22 28.47 3.18 -13 -1 22 32.70 4.12 -13 -1 22 30.82 3.43 -13 1 22 33.06 3.46 -13 1 22 28.38 3.33 -13 1 22 32.70 4.14 13 1 -22 23.07 4.00 -11 -1 22 23.99 2.93 11 -1 -22 23.75 4.07 -11 -1 22 16.40 3.04 -11 -1 22 22.00 2.82 11 1 -22 24.09 3.95 -11 1 22 25.00 3.18 -11 1 22 22.96 3.01 -11 1 22 24.78 3.66 9 -1 -22 38.60 4.64 -9 -1 22 44.03 3.63 -9 -1 22 43.29 4.30 9 1 -22 41.00 4.66 -9 1 22 44.68 3.83 -9 1 22 43.05 4.24 7 -1 -22 85.64 6.32 -7 -1 22 75.95 5.41 -7 -1 22 86.14 4.91 -7 1 22 79.92 5.50 7 1 -22 76.04 6.01 -7 1 22 81.01 4.97 -5 -1 22 32.22 3.69 -5 -1 22 30.07 3.77 5 -1 -22 31.57 4.26 -5 1 22 29.24 3.57 -5 1 22 28.63 3.73 5 1 -22 33.46 4.29 3 -1 -22 70.53 5.73 -3 -1 22 69.22 5.12 -3 1 22 72.85 5.04 -3 1 22 68.85 5.27 3 1 -22 66.27 5.58 -1 -1 22 43.88 4.29 1 -1 -22 37.01 4.85 -1 1 22 45.54 4.40 1 1 -22 37.09 4.55 1 -1 22 81.01 5.73 1 1 22 83.48 5.97 -14 -2 22 320.03 12.46 14 -2 -22 323.80 12.95 -14 -2 22 308.11 9.83 14 2 -22 310.70 12.87 -14 2 22 315.44 12.20 -14 2 22 308.93 10.04 -14 2 22 321.43 10.57 12 -2 -22 175.93 9.22 -12 -2 22 186.18 6.95 -12 -2 22 186.48 8.80 -12 -2 22 179.97 7.01 -12 2 22 189.49 7.66 -12 2 22 188.61 8.71 12 2 -22 181.88 9.28 -12 2 22 186.04 7.28 -10 -2 22 115.21 6.59 -10 -2 22 105.01 5.15 10 -2 -22 97.10 6.77 -10 2 22 110.87 5.74 10 2 -22 100.75 6.84 -10 2 22 104.88 6.40 -8 -2 22 43.54 3.73 -8 -2 22 42.22 4.22 8 -2 -22 51.73 5.15 -8 2 22 41.51 4.31 8 2 -22 58.03 5.24 -8 2 22 48.19 4.02 -6 -2 22 2.59 1.87 6 -2 -22 2.88 2.49 -6 -2 22 2.96 1.86 -6 2 22 3.42 1.85 -6 2 22 2.12 1.74 6 2 -22 1.76 2.28 -4 -2 22 47.24 4.38 4 -2 -22 48.31 5.06 -4 2 22 44.57 4.19 -4 2 22 48.02 4.51 4 2 -22 52.55 5.03 2 -2 -22 86.56 6.53 -2 -2 22 89.33 5.78 -2 2 22 107.62 6.00 -2 2 22 92.86 6.08 2 2 -22 100.32 6.68 0 -2 -22 120.93 7.68 0 -2 22 121.63 6.77 0 2 22 124.00 7.20 0 2 -22 118.47 7.22 -13 -3 22 401.90 14.44 13 -3 -22 404.32 15.06 -13 -3 22 397.51 11.43 -13 3 22 403.13 14.24 13 3 -22 388.66 15.02 -13 3 22 402.37 11.88 13 3 -22 402.21 16.16 -13 3 22 413.53 12.62 11 -3 -22 197.86 9.71 -11 -3 22 193.86 7.07 -11 -3 22 194.66 8.97 -11 -3 22 185.79 7.05 -11 3 22 202.91 8.09 -11 3 22 188.56 8.88 -11 3 22 195.43 7.53 11 3 -22 197.95 9.84 11 3 -22 206.34 10.30 -9 -3 22 59.01 4.00 9 -3 -22 71.53 5.92 -9 -3 22 60.01 4.91 -9 3 22 61.50 5.05 9 3 -22 68.73 5.78 -9 3 22 72.80 4.86 7 -3 -22 158.92 8.90 -7 -3 22 177.09 8.18 -7 -3 22 183.36 7.08 -7 3 22 174.21 8.32 7 3 -22 157.62 8.57 -7 3 22 185.97 7.64 5 -3 -22 220.87 10.52 -5 -3 22 227.94 9.52 -5 3 22 231.35 9.83 -5 3 22 226.71 8.76 5 3 -22 221.41 10.18 -3 -3 22 78.83 5.34 3 -3 -22 74.42 6.09 -3 3 22 82.32 5.71 3 3 -22 72.80 5.95 -3 3 22 76.50 5.20 -1 -3 22 44.67 4.26 1 -3 -22 38.36 4.87 -1 3 22 47.01 4.62 -1 3 22 41.72 4.32 1 3 -22 40.64 4.57 -10 -4 22 25.55 3.74 -10 -4 22 28.29 2.98 10 -4 -22 23.57 4.34 -10 4 22 33.89 4.11 -10 4 22 29.67 3.72 10 4 -22 22.99 4.02 10 4 -22 23.62 4.05 -8 -4 22 32.29 3.88 -8 -4 22 31.98 3.30 8 -4 -22 29.01 4.53 8 4 -22 30.20 4.41 -8 4 22 31.18 3.71 8 4 -22 32.67 4.67 -8 4 22 36.17 4.16 6 -4 -22 48.92 5.29 -6 -4 22 42.81 4.27 6 4 -22 43.08 4.72 -6 4 22 43.58 4.17 6 4 -22 43.82 5.08 -6 4 22 48.73 4.66 4 -4 -22 82.17 6.77 -4 -4 22 86.68 5.69 -4 4 22 98.42 6.22 -4 4 22 96.84 5.73 4 4 -22 89.18 6.50 -12 0 23 -0.66 1.72 12 0 -23 -0.22 2.25 -12 0 23 0.14 1.56 -12 0 23 -2.63 1.46 -10 0 23 1.19 1.61 10 0 -23 1.30 2.45 -10 0 23 0.68 1.77 -8 0 23 0.97 1.62 8 0 -23 3.01 2.56 -8 0 23 0.36 1.67 6 0 -23 -0.13 2.26 -6 0 23 -0.34 1.59 -6 0 23 -0.84 1.57 -4 0 23 0.84 1.77 -4 0 23 -0.16 1.88 4 0 -23 0.65 2.25 2 0 -23 1.81 2.41 -2 0 23 2.50 1.97 -11 -1 23 273.02 9.28 11 -1 -23 266.10 11.79 -11 -1 23 270.26 11.19 -11 -1 23 297.12 9.41 -11 1 23 269.37 11.13 -11 1 23 286.98 9.39 11 1 -23 269.81 11.89 -11 1 23 266.72 9.50 -9 -1 23 124.59 7.07 -9 -1 23 130.19 6.06 9 -1 -23 127.98 7.78 -9 1 23 135.13 7.31 -9 1 23 119.82 6.10 9 1 -23 126.41 7.73 7 -1 -23 17.73 3.77 -7 -1 23 19.91 3.00 -7 -1 23 19.43 3.27 7 1 -23 19.20 3.84 -7 1 23 24.73 3.36 -7 1 23 18.30 3.21 5 -1 -23 94.86 6.84 -5 -1 23 94.93 6.06 -5 -1 23 99.89 5.64 -5 1 23 94.80 6.24 5 1 -23 97.64 6.70 -5 1 23 93.50 5.61 -3 -1 23 319.91 12.01 3 -1 -23 298.32 12.53 3 1 -23 300.89 12.47 -3 1 23 326.95 12.32 -3 1 23 318.83 10.96 -10 -2 23 91.78 6.19 10 -2 -23 96.15 6.90 -10 -2 23 90.69 5.01 -10 2 23 91.46 6.20 -10 2 23 86.77 5.33 10 2 -23 95.11 6.78 -8 -2 23 20.36 3.42 8 -2 -23 21.46 4.09 -8 -2 23 23.31 3.09 -8 2 23 24.63 3.32 8 2 -23 21.62 3.94 -8 2 23 17.44 3.22 6 -2 -23 170.68 9.12 -6 -2 23 172.06 7.32 -6 -2 23 172.83 8.30 6 2 -23 173.14 9.11 -6 2 23 167.08 7.48 -6 2 23 174.42 8.46 -4 -2 23 112.10 6.59 4 -2 -23 108.46 7.29 4 2 -23 116.59 7.51 -4 2 23 117.66 7.00 -4 2 23 119.51 6.34 -9 -3 23 7.36 2.06 -9 -3 23 9.42 2.68 9 -3 -23 5.95 2.98 9 3 -23 6.91 3.03 -9 3 23 8.83 2.59 -9 3 23 11.61 2.60 -7 -3 23 6.80 2.18 7 -3 -23 9.02 3.24 -7 -3 23 8.28 2.50 7 3 -23 5.74 2.92 -7 3 23 4.36 2.17 -7 3 23 6.93 2.27 -5 -3 23 -2.01 1.40 -5 3 23 1.65 1.90 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 87825 _shelx_res_file ; mo_rajaseelan_cs14_0m.res created by SHELXL-2014/7 TITL mo_Rajaseelan_cs14_0m in Cc #9 REM reset to Cc #9 CELL 0.71073 17.4184 10.2177 18.5136 90 109.1643 90 ZERR 4 0.0015 0.0008 0.0016 0 0.0026 0 LATT -7 SYMM +X,-Y,0.5+Z SFAC C H B F N P Rh UNIT 136 164 4 16 8 4 4 EQIV $1 +X,-1+Y,+Z EQIV $2 -0.5+X,-0.5+Y,+Z DELU 0.001 0.001 C30 C29 L.S. 15 PLAN 4 0 0 TEMP -173.15 CONF HTAB C12 F1_$1 HTAB C21 F4_$2 HTAB C22 F3_$1 HTAB C24 F2 HTAB C28 F4_$1 HTAB C32 F2 BOND MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.022200 1.084000 FVAR 0.26134 RH1 7 0.425450 0.320863 0.634120 11.00000 0.00993 0.01155 = 0.00951 -0.00038 0.00241 -0.00034 P1 6 0.360445 0.276574 0.505153 11.00000 0.01283 0.01122 = 0.01050 -0.00039 0.00309 0.00049 C13 1 0.266910 0.178601 0.478851 11.00000 0.01277 0.01474 = 0.01110 0.00061 0.00175 -0.00178 C7 1 0.422330 0.203248 0.452831 11.00000 0.01113 0.01827 = 0.01287 -0.00425 0.00300 -0.00182 C1 1 0.328582 0.431586 0.454969 11.00000 0.01476 0.01516 = 0.01192 0.00195 0.00440 0.00238 C5 1 0.241182 0.560863 0.350824 11.00000 0.02155 0.02305 = 0.01360 0.00351 0.00308 0.00274 AFIX 43 H5 2 0.194662 0.567632 0.306290 11.00000 -1.20000 AFIX 0 C3 1 0.356959 0.661610 0.443668 11.00000 0.02271 0.01740 = 0.02158 0.00012 0.00819 -0.00428 AFIX 43 H3 2 0.389939 0.736467 0.462050 11.00000 -1.20000 AFIX 0 C2 1 0.376224 0.542455 0.482339 11.00000 0.01739 0.01698 = 0.01429 -0.00082 0.00439 -0.00050 AFIX 43 H2 2 0.422033 0.536723 0.527564 11.00000 -1.20000 AFIX 0 C4 1 0.289433 0.670003 0.378307 11.00000 0.02790 0.01742 = 0.02092 0.00622 0.00987 0.00361 AFIX 43 H4 2 0.276044 0.751109 0.352085 11.00000 -1.20000 AFIX 0 C6 1 0.261079 0.441525 0.388624 11.00000 0.01753 0.01753 = 0.01335 -0.00075 0.00334 -0.00100 AFIX 43 H6 2 0.228635 0.366509 0.369242 11.00000 -1.20000 AFIX 0 C12 1 0.458054 0.081006 0.475644 11.00000 0.01789 0.01720 = 0.01494 -0.00299 0.00352 -0.00018 AFIX 43 H12 2 0.447006 0.034380 0.515527 11.00000 -1.20000 AFIX 0 C8 1 0.439646 0.270582 0.394244 11.00000 0.01928 0.01766 = 0.01466 -0.00134 0.00373 -0.00212 AFIX 43 H8 2 0.415939 0.353991 0.378550 11.00000 -1.20000 AFIX 0 C11 1 0.509715 0.027577 0.440062 11.00000 0.01790 0.01964 = 0.02137 -0.00508 0.00461 0.00154 AFIX 43 H11 2 0.533359 -0.056010 0.455329 11.00000 -1.20000 AFIX 0 C10 1 0.526998 0.095735 0.382251 11.00000 0.02001 0.02633 = 0.02331 -0.01059 0.00967 -0.00254 AFIX 43 H10 2 0.563254 0.059652 0.358832 11.00000 -1.20000 AFIX 0 C9 1 0.491152 0.216603 0.358848 11.00000 0.02399 0.02545 = 0.01888 -0.00330 0.01039 -0.00600 AFIX 43 H9 2 0.501889 0.262434 0.318550 11.00000 -1.20000 AFIX 0 C16 1 0.126019 0.028704 0.454029 11.00000 0.01860 0.02221 = 0.01904 0.00150 0.00294 -0.00836 AFIX 43 H16 2 0.078423 -0.022416 0.446250 11.00000 -1.20000 AFIX 0 C17 1 0.128450 0.157168 0.478782 11.00000 0.01560 0.02488 = 0.01614 0.00094 0.00382 -0.00139 AFIX 43 H17 2 0.082373 0.194284 0.487718 11.00000 -1.20000 AFIX 0 C14 1 0.263406 0.049250 0.452915 11.00000 0.01992 0.01544 = 0.01894 -0.00186 0.00577 -0.00064 AFIX 43 H14 2 0.309218 0.011863 0.443618 11.00000 -1.20000 AFIX 0 C15 1 0.193139 -0.024942 0.440666 11.00000 0.02465 0.01618 = 0.02208 -0.00244 0.00394 -0.00451 AFIX 43 H15 2 0.191266 -0.112616 0.423089 11.00000 -1.20000 AFIX 0 C18 1 0.198016 0.231444 0.490493 11.00000 0.01889 0.01577 = 0.01254 -0.00206 0.00329 -0.00111 AFIX 43 H18 2 0.198844 0.319796 0.506714 11.00000 -1.20000 AFIX 0 C19 1 0.314019 0.341632 0.646067 11.00000 0.01221 0.01315 = 0.00948 -0.00195 0.00080 -0.00118 N2 5 0.264213 0.446182 0.639034 11.00000 0.01266 0.01479 = 0.01591 -0.00294 0.00411 -0.00106 N1 5 0.272825 0.240154 0.663331 11.00000 0.01366 0.01235 = 0.01631 -0.00172 0.00595 -0.00105 C20 1 0.198012 0.280287 0.665864 11.00000 0.01433 0.02178 = 0.01794 -0.00325 0.00778 -0.00299 AFIX 43 H20 2 0.158222 0.227018 0.676341 11.00000 -1.20000 AFIX 0 C21 1 0.192373 0.409297 0.650641 11.00000 0.01147 0.02051 = 0.01708 -0.00449 0.00559 -0.00105 AFIX 43 H21 2 0.147787 0.464642 0.648275 11.00000 -1.20000 AFIX 0 C31 1 0.489894 0.441384 0.735767 11.00000 0.01462 0.01751 = 0.01174 -0.00355 0.00135 -0.00157 AFIX 13 H31 2 0.455801 0.512613 0.746549 11.00000 -1.20000 AFIX 0 C30 1 0.475456 0.319264 0.760798 11.00000 0.01545 0.02033 = 0.00575 -0.00126 0.00189 -0.00195 AFIX 13 H30 2 0.432913 0.319129 0.786235 11.00000 -1.20000 AFIX 0 C27 1 0.542480 0.224220 0.649296 11.00000 0.01205 0.01976 = 0.01632 -0.00263 0.00395 0.00377 AFIX 13 H27 2 0.538601 0.148150 0.614288 11.00000 -1.20000 AFIX 0 C34 1 0.543424 0.343954 0.615430 11.00000 0.00971 0.02613 = 0.01467 -0.00327 0.00511 -0.00191 AFIX 13 H34 2 0.540198 0.338623 0.560576 11.00000 -1.20000 AFIX 0 C28 1 0.587199 0.193626 0.733030 11.00000 0.01553 0.02341 = 0.01669 0.00038 0.00111 0.00634 C29 1 0.532647 0.206118 0.782602 11.00000 0.01960 0.02125 = 0.01216 0.00387 0.00032 0.00360 AFIX 23 H29A 2 0.500839 0.124502 0.778385 11.00000 -1.20000 H29B 2 0.567220 0.216045 0.836702 11.00000 -1.20000 AFIX 0 C32 1 0.572369 0.487476 0.734283 11.00000 0.01731 0.02180 = 0.01838 -0.00337 0.00345 -0.00614 C33 1 0.583705 0.466764 0.655699 11.00000 0.01453 0.02559 = 0.02278 -0.00117 0.00482 -0.00818 AFIX 23 H33A 2 0.560995 0.543162 0.622717 11.00000 -1.20000 H33B 2 0.642560 0.462567 0.663000 11.00000 -1.20000 AFIX 0 C22 1 0.301587 0.104109 0.672004 11.00000 0.02285 0.00995 = 0.02050 -0.00058 0.01074 -0.00010 AFIX 23 H22A 2 0.353026 0.099098 0.660285 11.00000 -1.20000 H22B 2 0.261027 0.048652 0.634508 11.00000 -1.20000 AFIX 0 C24 1 0.284259 0.581939 0.624594 11.00000 0.01657 0.01260 = 0.01763 -0.00053 0.00574 0.00054 AFIX 13 H24 2 0.337492 0.580912 0.614976 11.00000 -1.20000 AFIX 0 C23 1 0.315680 0.050431 0.751867 11.00000 0.02370 0.01645 = 0.02192 0.00039 0.00756 -0.00131 AFIX 137 H23A 2 0.335386 -0.039885 0.754671 11.00000 -1.50000 H23B 2 0.264529 0.052211 0.763172 11.00000 -1.50000 H23C 2 0.356214 0.104346 0.789265 11.00000 -1.50000 AFIX 0 C26 1 0.220382 0.638099 0.554087 11.00000 0.02287 0.02238 = 0.02399 0.00524 0.00709 0.00591 AFIX 137 H26A 2 0.215195 0.581502 0.509999 11.00000 -1.50000 H26B 2 0.236818 0.726031 0.543883 11.00000 -1.50000 H26C 2 0.168013 0.642916 0.562992 11.00000 -1.50000 AFIX 0 C25 1 0.293872 0.666237 0.695227 11.00000 0.02646 0.02064 = 0.02709 -0.00876 0.01142 -0.00413 AFIX 137 H25A 2 0.241400 0.673279 0.703765 11.00000 -1.50000 H25B 2 0.312706 0.753732 0.687256 11.00000 -1.50000 H25C 2 0.333676 0.625750 0.739946 11.00000 -1.50000 AFIX 0 B1 3 0.479417 0.831874 0.639453 11.00000 0.02346 0.01548 = 0.03033 0.00089 0.01494 -0.00237 F1 4 0.507748 0.816992 0.577871 11.00000 0.02304 0.04353 = 0.02518 0.00049 0.01115 0.00385 F2 4 0.455379 0.713580 0.658861 11.00000 0.04332 0.02329 = 0.05475 0.00744 0.02075 -0.00951 F3 4 0.414656 0.916751 0.619692 11.00000 0.08997 0.06300 = 0.10177 0.05081 0.07285 0.05941 F4 4 0.542026 0.878695 0.702035 11.00000 0.06256 0.10021 = 0.05409 -0.05099 0.04179 -0.05962 H28A 2 0.640531 0.252966 0.753684 11.00000 0.00422 H32A 2 0.617609 0.446374 0.778897 11.00000 0.02739 H32B 2 0.574675 0.577049 0.744160 11.00000 0.02433 H28B 2 0.605379 0.102398 0.736131 11.00000 0.03864 HKLF 4 REM mo_Rajaseelan_cs14_0m in Cc #9 REM R1 = 0.0161 for 6747 Fo > 4sig(Fo) and 0.0164 for all 6836 data REM 407 parameters refined using 3 restraints END WGHT 0.0222 1.0839 REM Highest difference peak 0.543, deepest hole -0.289, 1-sigma level 0.044 Q1 1 0.4249 1.0393 0.6349 11.00000 0.05 0.54 Q2 1 0.3599 0.3726 0.5059 11.00000 0.05 0.40 Q3 1 0.3935 0.3036 0.5646 11.00000 0.05 0.31 Q4 1 0.4093 0.3225 0.6795 11.00000 0.05 0.28 ; _shelx_res_checksum 69118 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Rh Rh1 0.42545(2) 0.32086(2) 0.63412(2) 0.01052(5) Uani d 1 . . P P1 0.36044(4) 0.27657(7) 0.50515(3) 0.01170(12) Uani d 1 . . C C13 0.26691(15) 0.1786(2) 0.47885(13) 0.0134(4) Uani d 1 . . C C7 0.42233(14) 0.2032(2) 0.45283(13) 0.0143(4) Uani d 1 . . C C1 0.32858(13) 0.4316(2) 0.45497(12) 0.0139(4) Uani d 1 . . C C5 0.24118(15) 0.5609(2) 0.35082(14) 0.0201(5) Uani d 1 . . H H5 0.1947 0.5676 0.3063 0.024 Uiso calc 1 . . C C3 0.35696(16) 0.6616(2) 0.44367(15) 0.0203(5) Uani d 1 . . H H3 0.3899 0.7365 0.4621 0.024 Uiso calc 1 . . C C2 0.37622(14) 0.5425(2) 0.48234(13) 0.0164(4) Uani d 1 . . H H2 0.4220 0.5367 0.5276 0.020 Uiso calc 1 . . C C4 0.28943(17) 0.6700(2) 0.37831(15) 0.0216(5) Uani d 1 . . H H4 0.2760 0.7511 0.3521 0.026 Uiso calc 1 . . C C6 0.26108(14) 0.4415(2) 0.38862(13) 0.0166(4) Uani d 1 . . H H6 0.2286 0.3665 0.3692 0.020 Uiso calc 1 . . C C12 0.45805(14) 0.0810(2) 0.47564(13) 0.0171(4) Uani d 1 . . H H12 0.4470 0.0344 0.5155 0.021 Uiso calc 1 . . C C8 0.43965(15) 0.2706(2) 0.39424(13) 0.0177(5) Uani d 1 . . H H8 0.4159 0.3540 0.3786 0.021 Uiso calc 1 . . C C11 0.50971(15) 0.0276(2) 0.44006(14) 0.0201(5) Uani d 1 . . H H11 0.5334 -0.0560 0.4553 0.024 Uiso calc 1 . . C C10 0.52700(15) 0.0957(3) 0.38225(14) 0.0226(5) Uani d 1 . . H H10 0.5633 0.0597 0.3588 0.027 Uiso calc 1 . . C C9 0.49115(15) 0.2166(3) 0.35885(14) 0.0220(5) Uani d 1 . . H H9 0.5019 0.2624 0.3185 0.026 Uiso calc 1 . . C C16 0.12602(15) 0.0287(2) 0.45403(14) 0.0207(5) Uani d 1 . . H H16 0.0784 -0.0224 0.4463 0.025 Uiso calc 1 . . C C17 0.12845(15) 0.1572(2) 0.47878(14) 0.0192(5) Uani d 1 . . H H17 0.0824 0.1943 0.4877 0.023 Uiso calc 1 . . C C14 0.26341(14) 0.0492(2) 0.45292(13) 0.0182(5) Uani d 1 . . H H14 0.3092 0.0119 0.4436 0.022 Uiso calc 1 . . C C15 0.19314(15) -0.0249(2) 0.44067(14) 0.0219(5) Uani d 1 . . H H15 0.1913 -0.1126 0.4231 0.026 Uiso calc 1 . . C C18 0.19802(15) 0.2314(2) 0.49049(13) 0.0162(5) Uani d 1 . . H H18 0.1988 0.3198 0.5067 0.019 Uiso calc 1 . . C C19 0.31402(18) 0.3416(3) 0.64607(16) 0.0123(5) Uani d 1 . . N N2 0.26421(12) 0.4462(2) 0.63903(12) 0.0146(4) Uani d 1 . . N N1 0.27282(11) 0.24015(19) 0.66333(11) 0.0139(4) Uani d 1 . . C C20 0.19801(14) 0.2803(2) 0.66586(13) 0.0174(4) Uani d 1 . . H H20 0.1582 0.2270 0.6763 0.021 Uiso calc 1 . . C C21 0.19237(13) 0.4093(2) 0.65064(13) 0.0161(4) Uani d 1 . . H H21 0.1478 0.4646 0.6483 0.019 Uiso calc 1 . . C C31 0.48989(13) 0.4414(2) 0.73577(12) 0.0154(4) Uani d 1 . . H H31 0.4558 0.5126 0.7465 0.018 Uiso calc 1 . . C C30 0.47546(17) 0.3193(2) 0.76080(15) 0.0142(5) Uani d 1 . . H H30 0.4329 0.3191 0.7862 0.017 Uiso calc 1 . . C C27 0.54248(14) 0.2242(2) 0.64930(13) 0.0162(4) Uani d 1 . . H H27 0.5386 0.1482 0.6143 0.019 Uiso calc 1 . . C C34 0.54342(18) 0.3440(3) 0.61543(18) 0.0166(6) Uani d 1 . . H H34 0.5402 0.3386 0.5606 0.020 Uiso calc 1 . . C C28 0.58720(15) 0.1936(3) 0.73303(14) 0.0196(5) Uani d 1 . . C C29 0.53265(16) 0.2061(3) 0.78260(14) 0.0189(5) Uani d 1 . . H H29A 0.5008 0.1245 0.7784 0.023 Uiso calc 1 . . H H29B 0.5672 0.2160 0.8367 0.023 Uiso calc 1 . . C C32 0.57237(15) 0.4875(3) 0.73428(14) 0.0198(5) Uani d 1 . . C C33 0.58371(16) 0.4668(3) 0.65570(16) 0.0213(6) Uani d 1 . . H H33A 0.5610 0.5432 0.6227 0.026 Uiso calc 1 . . H H33B 0.6426 0.4626 0.6630 0.026 Uiso calc 1 . . C C22 0.30159(15) 0.1041(2) 0.67200(13) 0.0169(5) Uani d 1 . . H H22A 0.3530 0.0991 0.6603 0.020 Uiso calc 1 . . H H22B 0.2610 0.0487 0.6345 0.020 Uiso calc 1 . . C C24 0.28426(14) 0.5819(2) 0.62459(13) 0.0156(4) Uani d 1 . . H H24 0.3375 0.5809 0.6150 0.019 Uiso calc 1 . . C C23 0.31568(15) 0.0504(2) 0.75187(14) 0.0207(5) Uani d 1 . . H H23A 0.3354 -0.0399 0.7547 0.031 Uiso calc 1 . . H H23B 0.2645 0.0522 0.7632 0.031 Uiso calc 1 . . H H23C 0.3562 0.1043 0.7893 0.031 Uiso calc 1 . . C C26 0.22038(16) 0.6381(3) 0.55409(15) 0.0232(5) Uani d 1 . . H H26A 0.2152 0.5815 0.5100 0.035 Uiso calc 1 . . H H26B 0.2368 0.7260 0.5439 0.035 Uiso calc 1 . . H H26C 0.1680 0.6429 0.5630 0.035 Uiso calc 1 . . C C25 0.29387(17) 0.6662(2) 0.69523(16) 0.0241(5) Uani d 1 . . H H25A 0.2414 0.6733 0.7038 0.036 Uiso calc 1 . . H H25B 0.3127 0.7537 0.6873 0.036 Uiso calc 1 . . H H25C 0.3337 0.6258 0.7399 0.036 Uiso calc 1 . . B B1 0.47942(19) 0.8319(3) 0.63945(18) 0.0216(6) Uani d 1 . . F F1 0.50775(10) 0.81699(16) 0.57787(10) 0.0298(4) Uani d 1 . . F F2 0.45538(12) 0.71358(17) 0.65886(12) 0.0393(4) Uani d 1 . . F F3 0.41466(19) 0.9168(2) 0.61969(17) 0.0748(10) Uani d 1 . . F F4 0.54203(14) 0.8787(3) 0.70204(13) 0.0667(8) Uani d 1 . . H H28A 0.6405(16) 0.253(3) 0.7537(14) 0.004(6) Uiso d 1 . . H H32A 0.618(2) 0.446(3) 0.7789(19) 0.027(8) Uiso d 1 . . H H32B 0.5747(19) 0.577(3) 0.7442(17) 0.024(8) Uiso d 1 . . H H28B 0.605(2) 0.102(4) 0.736(2) 0.039(10) Uiso d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh1 0.00993(7) 0.01155(8) 0.00951(7) -0.00034(8) 0.00241(5) -0.00038(7) P1 0.0128(3) 0.0112(3) 0.0105(3) 0.0005(2) 0.0031(2) -0.0004(2) C13 0.0128(11) 0.0147(11) 0.0111(10) -0.0018(8) 0.0017(8) 0.0006(8) C7 0.0111(10) 0.0183(11) 0.0129(10) -0.0018(8) 0.0030(8) -0.0042(8) C1 0.0148(10) 0.0152(11) 0.0119(10) 0.0024(8) 0.0044(8) 0.0019(8) C5 0.0215(12) 0.0231(12) 0.0136(10) 0.0027(10) 0.0031(9) 0.0035(9) C3 0.0227(12) 0.0174(12) 0.0216(12) -0.0043(9) 0.0082(10) 0.0001(9) C2 0.0174(11) 0.0170(11) 0.0143(10) -0.0005(9) 0.0044(8) -0.0008(9) C4 0.0279(13) 0.0174(12) 0.0209(12) 0.0036(9) 0.0099(11) 0.0062(9) C6 0.0175(11) 0.0175(11) 0.0134(10) -0.0010(9) 0.0033(9) -0.0007(8) C12 0.0179(11) 0.0172(11) 0.0149(10) -0.0002(9) 0.0035(9) -0.0030(8) C8 0.0193(11) 0.0177(12) 0.0147(11) -0.0021(9) 0.0037(9) -0.0013(9) C11 0.0179(11) 0.0196(12) 0.0214(11) 0.0015(9) 0.0046(9) -0.0051(9) C10 0.0200(12) 0.0263(13) 0.0233(12) -0.0025(10) 0.0097(10) -0.0106(10) C9 0.0240(13) 0.0255(13) 0.0189(12) -0.0060(10) 0.0104(10) -0.0033(10) C16 0.0186(11) 0.0222(12) 0.0190(11) -0.0084(10) 0.0029(9) 0.0015(9) C17 0.0156(11) 0.0249(12) 0.0161(11) -0.0014(9) 0.0038(9) 0.0009(9) C14 0.0199(11) 0.0154(11) 0.0189(11) -0.0006(9) 0.0058(9) -0.0019(9) C15 0.0246(12) 0.0162(12) 0.0221(12) -0.0045(10) 0.0039(10) -0.0024(9) C18 0.0189(12) 0.0158(11) 0.0125(11) -0.0011(9) 0.0033(9) -0.0021(9) C19 0.0122(12) 0.0131(12) 0.0095(11) -0.0012(10) 0.0008(10) -0.0020(9) N2 0.0127(9) 0.0148(10) 0.0159(10) -0.0011(7) 0.0041(8) -0.0029(8) N1 0.0137(9) 0.0123(9) 0.0163(9) -0.0011(7) 0.0060(7) -0.0017(7) C20 0.0143(11) 0.0218(12) 0.0179(11) -0.0030(9) 0.0078(9) -0.0033(9) C21 0.0115(10) 0.0205(11) 0.0171(11) -0.0011(8) 0.0056(8) -0.0045(9) C31 0.0146(10) 0.0175(11) 0.0117(10) -0.0016(8) 0.0014(8) -0.0035(8) C30 0.0154(12) 0.0203(14) 0.0058(10) -0.0019(8) 0.0019(9) -0.0013(8) C27 0.0120(10) 0.0198(12) 0.0163(11) 0.0038(9) 0.0040(9) -0.0026(9) C34 0.0097(13) 0.0261(14) 0.0147(13) -0.0019(11) 0.0051(10) -0.0033(11) C28 0.0155(12) 0.0234(13) 0.0167(12) 0.0063(9) 0.0011(9) 0.0004(9) C29 0.0196(12) 0.0213(12) 0.0122(10) 0.0036(9) 0.0003(9) 0.0039(9) C32 0.0173(11) 0.0218(13) 0.0184(11) -0.0061(9) 0.0034(9) -0.0034(9) C33 0.0145(11) 0.0256(14) 0.0228(13) -0.0082(10) 0.0048(10) -0.0012(10) C22 0.0228(12) 0.0100(10) 0.0205(11) -0.0001(9) 0.0107(9) -0.0006(8) C24 0.0166(11) 0.0126(10) 0.0176(11) 0.0005(8) 0.0057(9) -0.0005(8) C23 0.0237(12) 0.0165(11) 0.0219(12) -0.0013(9) 0.0076(10) 0.0004(9) C26 0.0229(12) 0.0224(12) 0.0240(12) 0.0059(10) 0.0071(10) 0.0052(10) C25 0.0265(13) 0.0206(13) 0.0271(13) -0.0041(10) 0.0114(11) -0.0088(10) B1 0.0235(14) 0.0155(13) 0.0303(15) -0.0024(10) 0.0149(12) 0.0009(10) F1 0.0230(8) 0.0435(10) 0.0252(8) 0.0038(6) 0.0111(7) 0.0005(6) F2 0.0433(10) 0.0233(8) 0.0547(12) -0.0095(7) 0.0207(9) 0.0074(8) F3 0.0900(19) 0.0630(13) 0.102(2) 0.0594(15) 0.0729(19) 0.0508(15) F4 0.0626(14) 0.1002(19) 0.0541(13) -0.0596(14) 0.0418(12) -0.0510(13) 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C19 Rh1 P1 . . 88.37(8) ? C19 Rh1 C31 . . 94.87(10) ? C19 Rh1 C30 . . 86.75(11) ? C19 Rh1 C27 . . 155.53(10) ? C19 Rh1 C34 . . 167.59(8) ? C31 Rh1 P1 . . 156.62(6) ? C30 Rh1 P1 . . 166.84(6) ? C30 Rh1 C31 . . 36.30(9) ? C27 Rh1 P1 . . 99.34(6) ? C27 Rh1 C31 . . 87.21(9) ? C27 Rh1 C30 . . 80.55(9) ? C27 Rh1 C34 . . 36.45(10) ? C34 Rh1 P1 . . 91.40(8) ? C34 Rh1 C31 . . 80.55(10) ? C34 Rh1 C30 . . 95.97(11) ? C13 P1 Rh1 . . 117.95(8) ? C7 P1 Rh1 . . 116.76(8) ? C7 P1 C13 . . 105.19(11) ? C1 P1 Rh1 . . 108.50(8) ? C1 P1 C13 . . 104.04(11) ? C1 P1 C7 . . 102.66(11) ? C14 C13 P1 . . 122.70(19) ? C18 C13 P1 . . 118.76(17) ? C18 C13 C14 . . 118.4(2) ? C12 C7 P1 . . 119.16(17) ? C12 C7 C8 . . 119.1(2) ? C8 C7 P1 . . 121.59(18) ? C2 C1 P1 . . 118.23(17) ? C2 C1 C6 . . 119.2(2) ? C6 C1 P1 . . 122.49(18) ? C4 C5 H5 . . 120.1 ? C4 C5 C6 . . 119.9(2) ? C6 C5 H5 . . 120.1 ? C2 C3 H3 . . 120.2 ? C4 C3 H3 . . 120.2 ? C4 C3 C2 . . 119.6(2) ? C1 C2 H2 . . 119.8 ? C3 C2 C1 . . 120.4(2) ? C3 C2 H2 . . 119.8 ? C5 C4 H4 . . 119.7 ? C3 C4 C5 . . 120.6(2) ? C3 C4 H4 . . 119.7 ? C1 C6 H6 . . 119.9 ? C5 C6 C1 . . 120.3(2) ? C5 C6 H6 . . 119.9 ? C7 C12 H12 . . 120.0 ? C11 C12 C7 . . 120.1(2) ? C11 C12 H12 . . 120.0 ? C7 C8 H8 . . 119.7 ? C9 C8 C7 . . 120.6(2) ? C9 C8 H8 . . 119.7 ? C12 C11 H11 . . 119.8 ? C12 C11 C10 . . 120.4(2) ? C10 C11 H11 . . 119.8 ? C11 C10 H10 . . 120.1 ? C9 C10 C11 . . 119.8(2) ? C9 C10 H10 . . 120.1 ? C8 C9 C10 . . 120.1(2) ? C8 C9 H9 . . 120.0 ? C10 C9 H9 . . 120.0 ? C17 C16 H16 . . 120.1 ? C15 C16 H16 . . 120.1 ? C15 C16 C17 . . 119.9(2) ? C16 C17 H17 . . 120.0 ? C18 C17 C16 . . 120.0(2) ? C18 C17 H17 . . 120.0 ? C13 C14 H14 . . 119.8 ? C15 C14 C13 . . 120.4(2) ? C15 C14 H14 . . 119.8 ? C16 C15 C14 . . 120.2(2) ? C16 C15 H15 . . 119.9 ? C14 C15 H15 . . 119.9 ? C13 C18 H18 . . 119.5 ? C17 C18 C13 . . 121.1(2) ? C17 C18 H18 . . 119.5 ? N2 C19 Rh1 . . 132.4(2) ? N2 C19 N1 . . 104.7(2) ? N1 C19 Rh1 . . 122.86(19) ? C19 N2 C21 . . 110.6(2) ? C19 N2 C24 . . 125.2(2) ? C21 N2 C24 . . 124.2(2) ? C19 N1 C20 . . 111.0(2) ? C19 N1 C22 . . 124.1(2) ? C20 N1 C22 . . 124.7(2) ? N1 C20 H20 . . 126.6 ? C21 C20 N1 . . 106.8(2) ? C21 C20 H20 . . 126.6 ? N2 C21 H21 . . 126.5 ? C20 C21 N2 . . 106.9(2) ? C20 C21 H21 . . 126.5 ? Rh1 C31 H31 . . 113.9 ? C30 C31 Rh1 . . 71.74(14) ? C30 C31 H31 . . 113.9 ? C30 C31 C32 . . 124.2(2) ? C32 C31 Rh1 . . 111.97(15) ? C32 C31 H31 . . 113.9 ? Rh1 C30 H30 . . 113.8 ? C31 C30 Rh1 . . 71.96(14) ? C31 C30 H30 . . 113.8 ? C31 C30 C29 . . 127.7(2) ? C29 C30 Rh1 . . 106.70(16) ? C29 C30 H30 . . 113.8 ? Rh1 C27 H27 . . 113.8 ? C34 C27 Rh1 . . 72.06(16) ? C34 C27 H27 . . 113.8 ? C34 C27 C28 . . 124.6(2) ? C28 C27 Rh1 . . 111.44(15) ? C28 C27 H27 . . 113.8 ? Rh1 C34 H34 . . 114.1 ? C27 C34 Rh1 . . 71.49(15) ? C27 C34 H34 . . 114.1 ? C27 C34 C33 . . 125.9(3) ? C33 C34 Rh1 . . 108.50(19) ? C33 C34 H34 . . 114.1 ? C27 C28 C29 . . 112.6(2) ? C27 C28 H28A . . 110.0(14) ? C27 C28 H28B . . 108(2) ? C29 C28 H28A . . 112.1(14) ? C29 C28 H28B . . 107(2) ? H28A C28 H28B . . 107(3) ? C30 C29 C28 . . 113.2(2) ? C30 C29 H29A . . 108.9 ? C30 C29 H29B . . 108.9 ? C28 C29 H29A . . 108.9 ? C28 C29 H29B . . 108.9 ? H29A C29 H29B . . 107.8 ? C31 C32 C33 . . 112.8(2) ? C31 C32 H32A . . 109.8(17) ? C31 C32 H32B . . 106.3(19) ? C33 C32 H32A . . 113.6(17) ? C33 C32 H32B . . 108.0(19) ? H32A C32 H32B . . 106(3) ? C34 C33 C32 . . 113.4(2) ? C34 C33 H33A . . 108.9 ? C34 C33 H33B . . 108.9 ? C32 C33 H33A . . 108.9 ? C32 C33 H33B . . 108.9 ? H33A C33 H33B . . 107.7 ? N1 C22 H22A . . 109.0 ? N1 C22 H22B . . 109.0 ? N1 C22 C23 . . 112.86(19) ? H22A C22 H22B . . 107.8 ? C23 C22 H22A . . 109.0 ? C23 C22 H22B . . 109.0 ? N2 C24 H24 . . 108.1 ? N2 C24 C26 . . 111.1(2) ? N2 C24 C25 . . 109.91(19) ? C26 C24 H24 . . 108.1 ? C26 C24 C25 . . 111.4(2) ? C25 C24 H24 . . 108.1 ? C22 C23 H23A . . 109.5 ? C22 C23 H23B . . 109.5 ? C22 C23 H23C . . 109.5 ? H23A C23 H23B . . 109.5 ? H23A C23 H23C . . 109.5 ? H23B C23 H23C . . 109.5 ? C24 C26 H26A . . 109.5 ? C24 C26 H26B . . 109.5 ? C24 C26 H26C . . 109.5 ? H26A C26 H26B . . 109.5 ? H26A C26 H26C . . 109.5 ? H26B C26 H26C . . 109.5 ? C24 C25 H25A . . 109.5 ? C24 C25 H25B . . 109.5 ? C24 C25 H25C . . 109.5 ? H25A C25 H25B . . 109.5 ? H25A C25 H25C . . 109.5 ? H25B C25 H25C . . 109.5 ? F2 B1 F1 . . 109.9(2) ? F2 B1 F3 . . 109.5(2) ? F2 B1 F4 . . 108.1(3) ? F3 B1 F1 . . 109.4(2) ? F3 B1 F4 . . 110.8(3) ? F4 B1 F1 . . 109.2(2) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rh1 P1 . 2.3265(6) ? Rh1 C19 . 2.035(3) ? Rh1 C31 . 2.221(2) ? Rh1 C30 . 2.218(3) ? Rh1 C27 . 2.198(2) ? Rh1 C34 . 2.206(3) ? P1 C13 . 1.837(3) ? P1 C7 . 1.830(2) ? P1 C1 . 1.828(2) ? C13 C14 . 1.401(3) ? C13 C18 . 1.396(3) ? C7 C12 . 1.398(3) ? C7 C8 . 1.398(3) ? C1 C2 . 1.397(3) ? C1 C6 . 1.398(3) ? C5 H5 . 0.9500 ? C5 C4 . 1.389(4) ? C5 C6 . 1.392(3) ? C3 H3 . 0.9500 ? C3 C2 . 1.396(3) ? C3 C4 . 1.386(4) ? C2 H2 . 0.9500 ? C4 H4 . 0.9500 ? C6 H6 . 0.9500 ? C12 H12 . 0.9500 ? C12 C11 . 1.390(3) ? C8 H8 . 0.9500 ? C8 C9 . 1.387(3) ? C11 H11 . 0.9500 ? C11 C10 . 1.390(4) ? C10 H10 . 0.9500 ? C10 C9 . 1.388(4) ? C9 H9 . 0.9500 ? C16 H16 . 0.9500 ? C16 C17 . 1.386(4) ? C16 C15 . 1.385(4) ? C17 H17 . 0.9500 ? C17 C18 . 1.385(3) ? C14 H14 . 0.9500 ? C14 C15 . 1.394(3) ? C15 H15 . 0.9500 ? C18 H18 . 0.9500 ? C19 N2 . 1.355(4) ? C19 N1 . 1.357(3) ? N2 C21 . 1.389(3) ? N2 C24 . 1.476(3) ? N1 C20 . 1.382(3) ? N1 C22 . 1.468(3) ? C20 H20 . 0.9500 ? C20 C21 . 1.345(4) ? C21 H21 . 0.9500 ? C31 H31 . 1.0000 ? C31 C30 . 1.383(3) ? C31 C32 . 1.521(3) ? C30 H30 . 1.0000 ? C30 C29 . 1.493(3) ? C27 H27 . 1.0000 ? C27 C34 . 1.377(4) ? C27 C28 . 1.521(3) ? C34 H34 . 1.0000 ? C34 C33 . 1.510(4) ? C28 C29 . 1.528(3) ? C28 H28A . 1.07(3) ? C28 H28B . 0.98(4) ? C29 H29A . 0.9900 ? C29 H29B . 0.9900 ? C32 C33 . 1.546(4) ? C32 H32A . 1.03(3) ? C32 H32B . 0.93(3) ? C33 H33A . 0.9900 ? C33 H33B . 0.9900 ? C22 H22A . 0.9900 ? C22 H22B . 0.9900 ? C22 C23 . 1.520(3) ? C24 H24 . 1.0000 ? C24 C26 . 1.522(3) ? C24 C25 . 1.528(3) ? C23 H23A . 0.9800 ? C23 H23B . 0.9800 ? C23 H23C . 0.9800 ? C26 H26A . 0.9800 ? C26 H26B . 0.9800 ? C26 H26C . 0.9800 ? C25 H25A . 0.9800 ? C25 H25B . 0.9800 ? C25 H25C . 0.9800 ? B1 F1 . 1.391(3) ? B1 F2 . 1.365(3) ? B1 F3 . 1.374(4) ? B1 F4 . 1.390(4) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C12 H12 F1 1_545 0.95 2.57 3.245(3) 128.7 C21 H21 F4 3_445 0.95 2.52 3.082(3) 117.8 C22 H22A F3 1_545 0.99 2.39 3.120(3) 129.9 C24 H24 F2 . 1.00 2.37 3.139(3) 133.0 C32 H32B F2 . 0.93(3) 2.57(3) 3.094(3) 116(2) C28 H28B F4 1_545 0.98(4) 2.53(4) 3.318(4) 138(3) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Rh1 P1 C13 C14 . . . . -108.34(19) ? Rh1 P1 C13 C18 . . . . 66.7(2) ? Rh1 P1 C7 C12 . . . . 61.3(2) ? Rh1 P1 C7 C8 . . . . -113.91(18) ? Rh1 P1 C1 C2 . . . . 31.68(19) ? Rh1 P1 C1 C6 . . . . -151.50(17) ? Rh1 C19 N2 C21 . . . . 178.1(2) ? Rh1 C19 N2 C24 . . . . -4.5(4) ? Rh1 C19 N1 C20 . . . . -178.26(17) ? Rh1 C19 N1 C22 . . . . -2.8(3) ? Rh1 C31 C30 C29 . . . . 97.5(3) ? Rh1 C31 C32 C33 . . . . 12.8(3) ? Rh1 C30 C29 C28 . . . . 43.2(2) ? Rh1 C27 C34 C33 . . . . 99.8(3) ? Rh1 C27 C28 C29 . . . . 13.9(3) ? Rh1 C34 C33 C32 . . . . 39.5(3) ? P1 C13 C14 C15 . . . . 173.84(18) ? P1 C13 C18 C17 . . . . -173.57(18) ? P1 C7 C12 C11 . . . . -175.64(18) ? P1 C7 C8 C9 . . . . 175.65(19) ? P1 C1 C2 C3 . . . . 176.55(18) ? P1 C1 C6 C5 . . . . -177.46(18) ? C13 P1 C7 C12 . . . . -71.6(2) ? C13 P1 C7 C8 . . . . 113.2(2) ? C13 P1 C1 C2 . . . . 158.06(18) ? C13 P1 C1 C6 . . . . -25.1(2) ? C13 C14 C15 C16 . . . . 0.0(4) ? C7 P1 C13 C14 . . . . 23.9(2) ? C7 P1 C13 C18 . . . . -161.03(19) ? C7 P1 C1 C2 . . . . -92.49(19) ? C7 P1 C1 C6 . . . . 84.3(2) ? C7 C12 C11 C10 . . . . 0.7(4) ? C7 C8 C9 C10 . . . . -1.0(4) ? C1 P1 C13 C14 . . . . 131.5(2) ? C1 P1 C13 C18 . . . . -53.5(2) ? C1 P1 C7 C12 . . . . 179.85(18) ? C1 P1 C7 C8 . . . . 4.6(2) ? C2 C1 C6 C5 . . . . -0.7(3) ? C2 C3 C4 C5 . . . . -0.4(4) ? C4 C5 C6 C1 . . . . 1.2(4) ? C4 C3 C2 C1 . . . . 0.9(4) ? C6 C1 C2 C3 . . . . -0.4(3) ? C6 C5 C4 C3 . . . . -0.7(4) ? C12 C7 C8 C9 . . . . 0.4(3) ? C12 C11 C10 C9 . . . . -1.3(4) ? C8 C7 C12 C11 . . . . -0.3(3) ? C11 C10 C9 C8 . . . . 1.5(4) ? C16 C17 C18 C13 . . . . -0.9(4) ? C17 C16 C15 C14 . . . . 0.8(4) ? C14 C13 C18 C17 . . . . 1.7(3) ? C15 C16 C17 C18 . . . . -0.3(4) ? C18 C13 C14 C15 . . . . -1.3(3) ? C19 N2 C21 C20 . . . . 0.6(3) ? C19 N2 C24 C26 . . . . 124.9(2) ? C19 N2 C24 C25 . . . . -111.3(3) ? C19 N1 C20 C21 . . . . -0.6(3) ? C19 N1 C22 C23 . . . . 118.0(3) ? N2 C19 N1 C20 . . . . 0.9(3) ? N2 C19 N1 C22 . . . . 176.4(2) ? N1 C19 N2 C21 . . . . -0.9(3) ? N1 C19 N2 C24 . . . . 176.4(2) ? N1 C20 C21 N2 . . . . 0.0(3) ? C20 N1 C22 C23 . . . . -67.2(3) ? C21 N2 C24 C26 . . . . -58.0(3) ? C21 N2 C24 C25 . . . . 65.8(3) ? C31 C30 C29 C28 . . . . -36.6(4) ? C31 C32 C33 C34 . . . . -35.3(3) ? C30 C31 C32 C33 . . . . 95.1(3) ? C27 C34 C33 C32 . . . . -40.7(4) ? C27 C28 C29 C30 . . . . -39.1(3) ? C34 C27 C28 C29 . . . . 96.4(3) ? C28 C27 C34 Rh1 . . . . -104.1(2) ? C28 C27 C34 C33 . . . . -4.3(4) ? C32 C31 C30 Rh1 . . . . -104.6(2) ? C32 C31 C30 C29 . . . . -7.1(4) ? C22 N1 C20 C21 . . . . -176.0(2) ? C24 N2 C21 C20 . . . . -176.8(2) ? _cod_database_fobs_code 1563374