#------------------------------------------------------------------------------ #$Date: 2016-02-21 00:03:34 +0000 (Sun, 21 Feb 2016) $ #$Revision: 176798 $ #$URL: svn://www.crystallography.net/cod/cif/2/23/89/2238906.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_2238906 loop_ _publ_author_name 'Eagle, Cassandra T.' 'Atem-Tambe, Nkongho' 'Kpogo, Kenneth K.' 'Tan, Jennie' 'Quarshie, Fredricka' _publ_section_title ; (3-Methylbenzonitrile-\kN)tetrakis(\m-N-phenylacetamidato)-\k^4^N:O;\k^4^O:N-dirhodium(II)(Rh---Rh) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m639 _journal_paper_doi 10.1107/S1600536813029838 _journal_volume 69 _journal_year 2013 _chemical_formula_iupac '[Rh2 (C8 H8 N O)4 (C8 H7 N)]' _chemical_formula_moiety 'C40 H39 N5 O4 Rh2' _chemical_formula_sum 'C40 H39 N5 O4 Rh2' _chemical_formula_weight 859.58 _chemical_name_systematic (3-Methylbenzonitrile-\kN)tetrakis(\m-N-phenylacetamidato)-\k^4^N:O;\k^4^O:N-dirhodium(II)(Rh---Rh) _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method SHELXL-2013 _cell_angle_alpha 72.337(5) _cell_angle_beta 66.780(5) _cell_angle_gamma 82.742(6) _cell_formula_units_Z 2 _cell_length_a 11.7109(13) _cell_length_b 13.0181(14) _cell_length_c 13.3980(14) _cell_measurement_reflns_used 14162 _cell_measurement_temperature 298 _cell_measurement_theta_max 27.60 _cell_measurement_theta_min 3.0 _cell_volume 1788.6(3) _computing_cell_refinement 'CrystalClear-SM Auto (Rigaku, 2011)' _computing_data_collection 'CrystalClear-SM Auto (Rigaku, 2011)' _computing_data_reduction 'CrystalClear-SM Auto (Rigaku, 2011)' _computing_molecular_graphics 'CrystalStructure (Rigaku, 2010)' _computing_publication_material ; CrystalStructure (Rigaku, 2010) and Mercury (Macrae et al., 2008) ; _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008) and SHELXL2013 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 298 _diffrn_detector_area_resol_mean 6.827 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Rigaku XtaLAB mini' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0646 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 18460 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.485 _diffrn_reflns_theta_min 3.001 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.972 _exptl_absorpt_correction_T_max 0.934 _exptl_absorpt_correction_T_min 0.774 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(REQAB; Rigaku, 1998)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.596 _exptl_crystal_description block _exptl_crystal_F_000 872 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.070 _refine_diff_density_max 0.730 _refine_diff_density_min -0.858 _refine_ls_extinction_coef 0 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 465 _refine_ls_number_reflns 8156 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0861 _refine_ls_R_factor_gt 0.0493 _refine_ls_shift/su_max 0.022 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+1.6123P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0903 _refine_ls_wR_factor_ref 0.1016 _reflns_number_gt 5635 _reflns_number_total 8156 _reflns_threshold_expression I>2\s(I) _cod_data_source_file pk2497.cif _cod_data_source_block I _cod_database_code 2238906 #BEGIN Tags that were not found in dictionaries: _shelx_space_group_comment ; 'P-1' ; _shelx_estimated_absorpt_t_min 0.860 _shelx_estimated_absorpt_t_max 0.935 _shelx_hkl_checksum 57452 _shelx_hkl_file ; 0 0 2 918.08 11.45 0 0 3 112.72 4.75 0 0 3 115.31 6.45 0 0 -3 113.07 2.97 0 0 4 99.12 5.81 0 0 4 103.40 4.96 0 0 5 123.24 6.23 0 0 5 112.95 6.61 0 0 -6 41.37 4.11 0 0 7 171.31 8.75 0 0 -7 182.94 6.24 0 0 -7 171.47 10.13 0 0 8 702.22 20.07 0 0 -8 631.52 12.41 0 0 -8 642.92 22.08 0 0 9 12.76 5.21 0 0 -9 23.72 6.31 0 0 -9 2.29 2.97 0 0 10 14.21 6.62 0 0 -10 35.74 7.76 0 0 11 11.70 6.65 0 0 -11 11.58 7.75 0 0 12 104.42 11.09 0 0 -12 75.76 14.90 0 0 13 59.71 12.16 0 0 -13 53.44 14.74 0 0 14 78.15 15.10 0 0 -14 81.03 15.81 0 0 15 22.56 12.97 0 0 -15 26.00 14.30 0 1 -15 4.17 12.10 0 -1 15 32.48 13.49 0 1 -14 30.38 11.60 0 -1 14 40.22 13.10 0 1 -13 115.47 15.39 0 -1 13 111.38 14.29 0 1 -12 5.20 9.24 0 -1 12 0.07 6.99 0 1 -11 20.24 8.98 0 -1 11 43.62 9.02 0 1 -10 46.67 9.83 0 -1 10 7.05 8.35 0 1 -9 392.54 17.91 0 -1 9 396.34 16.70 0 1 -8 273.48 12.83 0 -1 8 248.01 12.00 0 1 -7 1343.28 32.81 0 1 -7 1241.43 18.32 0 1 -6 59.03 2.68 0 1 -6 51.19 7.34 0 -1 6 70.06 5.75 0 1 -5 191.60 9.29 0 -1 5 202.69 9.67 0 1 -4 209.84 4.09 0 1 -4 193.40 8.86 0 -1 4 204.53 7.39 0 1 -3 444.36 5.47 0 -1 3 446.29 10.91 0 1 -2 417.48 8.20 0 -1 2 428.29 4.67 0 1 2 32.38 2.64 0 1 2 30.12 2.78 0 -1 -2 32.48 2.78 0 1 3 146.31 5.93 0 -1 -3 148.61 4.92 0 1 4 78.13 5.00 0 1 4 64.34 4.56 0 -1 -4 66.51 3.77 0 1 5 1175.09 25.26 0 -1 -5 1197.97 19.04 0 1 6 80.52 6.25 0 1 6 75.92 5.63 0 -1 -6 74.66 4.75 0 1 7 599.33 20.11 0 1 7 582.63 17.88 0 -1 -7 595.34 13.28 0 1 8 8.05 6.16 0 -1 -8 20.51 3.97 0 -1 -8 18.09 5.15 0 1 9 50.56 7.57 0 -1 -9 58.73 8.50 0 -1 -9 25.86 4.25 0 1 10 5.39 5.55 0 -1 -10 2.08 5.77 0 -1 -10 1.22 3.90 0 1 11 65.83 10.38 0 -1 -11 53.69 9.35 0 1 12 -7.85 6.91 0 -1 -12 2.10 9.15 0 1 13 120.41 13.72 0 -1 -13 77.47 15.55 0 1 14 82.38 13.00 0 -1 -14 112.10 16.34 0 1 15 9.37 12.43 0 -1 -15 18.86 12.69 0 2 -14 89.41 15.46 0 -2 14 90.18 15.70 0 2 -13 2.43 10.98 0 -2 13 5.75 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68.94 8.51 0 -2 -11 35.70 6.64 0 2 12 110.81 11.00 0 -2 -12 130.73 12.15 0 2 13 55.77 10.05 0 -2 -13 64.11 10.78 0 2 14 76.71 13.94 0 -2 -14 71.66 12.42 0 2 15 8.82 11.61 0 -2 -15 19.34 12.88 0 3 -14 6.19 13.63 0 -3 14 14.69 12.09 0 3 -13 37.19 11.16 0 -3 13 26.11 10.83 0 3 -12 12.91 11.05 0 -3 12 8.04 8.17 0 3 -11 36.04 10.41 0 -3 11 49.55 9.06 0 3 -10 9.21 9.14 0 -3 10 6.50 7.41 0 3 -9 151.32 14.38 0 -3 9 122.35 12.71 0 3 -8 0.54 8.17 0 -3 8 17.86 6.28 0 3 -7 553.56 21.14 0 -3 7 534.36 18.52 0 3 -6 32.23 2.31 0 3 -6 45.32 5.83 0 -3 6 46.88 7.12 0 3 -5 94.62 6.40 0 -3 5 90.22 6.61 0 -3 5 71.42 3.45 0 3 -4 28.40 5.26 0 -3 4 18.42 2.66 0 -3 4 15.83 5.71 0 3 -3 2967.04 50.47 0 -3 3 2953.07 53.44 0 3 -2 143.93 6.23 0 -3 2 131.07 6.44 0 3 -1 5521.36 68.28 0 -3 1 5494.66 68.26 0 3 0 1.46 1.96 0 -3 0 -3.49 3.33 0 -3 0 -1.37 3.52 0 -3 -1 1098.19 10.68 0 3 2 31.29 2.43 0 3 2 32.37 3.68 0 -3 -2 33.89 4.86 0 3 3 643.43 13.06 0 3 3 641.77 10.83 0 3 4 61.61 4.93 0 3 4 63.31 4.76 0 -3 -4 63.69 5.87 0 3 5 2274.08 40.60 0 -3 -5 2277.83 39.75 0 3 6 251.60 9.13 0 3 6 280.58 10.13 0 -3 -6 229.24 9.31 0 3 7 333.95 13.19 0 3 7 334.74 13.16 0 -3 -7 330.99 11.66 0 3 8 37.93 6.70 0 3 8 32.72 5.50 0 -3 -8 33.12 5.25 0 3 9 16.62 6.70 0 3 9 10.58 5.43 0 -3 -9 28.60 5.11 0 3 10 2.22 6.45 0 -3 -10 0.75 5.13 0 -3 -10 3.57 5.71 0 3 11 268.90 15.59 0 -3 -11 230.20 11.19 0 -3 -11 259.65 14.83 0 3 12 160.67 13.14 0 -3 -12 146.44 14.67 0 3 13 65.71 12.40 0 -3 -13 89.79 13.54 0 3 14 37.37 11.71 0 -3 -14 24.80 10.32 0 3 15 -0.61 10.49 0 -3 -15 6.95 9.28 0 4 -13 -5.92 9.48 0 -4 13 5.26 8.19 0 4 -12 9.25 9.11 0 -4 12 2.34 8.20 0 4 -11 11.55 11.66 0 -4 11 16.59 8.19 0 4 -10 179.96 17.39 0 -4 10 191.13 16.55 0 4 -9 29.25 10.34 0 -4 9 27.00 7.77 0 4 -8 161.03 12.75 0 -4 8 134.30 10.08 0 4 -7 8.80 6.05 0 -4 7 10.29 6.34 0 4 -6 13.48 5.52 0 -4 6 5.85 6.45 0 -4 6 15.00 2.74 0 4 -5 18.63 4.91 0 -4 5 6.64 2.98 0 -4 5 19.62 5.96 0 4 -4 875.86 21.62 0 -4 4 918.31 15.34 0 4 -3 6.21 4.78 0 -4 3 9.45 4.59 0 -4 3 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339.82 20.79 0 -5 9 313.15 17.56 0 5 -8 32.99 7.99 0 -5 8 18.60 6.95 0 5 -7 13.37 7.17 0 -5 7 -14.44 7.06 0 5 -6 7.75 6.52 0 -5 6 -0.94 3.06 0 -5 6 5.86 5.11 0 5 -5 207.64 11.96 0 -5 5 227.24 6.95 0 -5 5 210.28 10.52 0 5 -4 -4.49 4.98 0 -5 4 -2.26 3.25 0 -5 4 6.20 5.27 0 5 -3 2821.43 55.57 0 -5 3 2853.18 60.74 0 -5 3 2865.89 47.01 0 5 -2 70.48 5.49 0 -5 2 78.30 5.08 0 -5 2 86.41 6.36 0 5 -1 1600.30 25.23 0 -5 1 1589.90 27.82 0 5 0 270.04 6.27 0 -5 0 245.08 8.87 0 -5 0 256.96 9.31 0 5 1 85.67 6.20 0 -5 -1 102.44 5.77 0 5 2 180.44 8.75 0 5 2 191.14 4.27 0 -5 -2 207.01 8.28 0 5 3 1659.77 21.22 0 5 4 693.30 16.95 0 5 4 687.21 12.67 0 -5 -4 701.39 19.61 0 5 5 2850.74 57.85 0 -5 -5 2853.82 58.78 0 5 6 271.76 9.25 0 -5 -6 263.97 12.08 0 5 7 32.68 5.60 0 5 7 26.14 5.17 0 -5 -7 34.87 6.16 0 5 8 20.92 6.14 0 5 8 27.62 5.60 0 -5 -8 38.97 6.66 0 5 9 97.86 7.90 0 5 9 70.94 8.61 0 -5 -9 58.75 7.79 0 5 10 43.08 9.25 0 5 10 59.11 8.30 0 -5 -10 42.14 7.51 0 5 11 30.24 8.89 0 -5 -11 19.81 7.43 0 -5 -11 23.44 7.05 0 5 12 71.10 12.00 0 -5 -12 117.78 10.78 0 -5 -12 89.05 10.24 0 5 13 61.30 12.71 0 -5 -13 76.24 9.12 0 -5 -13 83.69 12.98 0 5 14 6.00 10.66 0 -5 -14 24.33 10.83 0 5 15 10.86 11.47 0 -5 -15 16.49 10.03 0 6 -12 33.97 12.63 0 -6 12 23.87 10.72 0 6 -11 26.88 11.87 0 -6 11 49.47 12.60 0 6 -10 247.35 18.34 0 -6 10 226.50 16.92 0 6 -9 -1.70 9.93 0 -6 9 -4.63 7.46 0 6 -8 115.71 11.88 0 -6 8 138.34 13.28 0 6 -7 14.88 7.16 0 -6 7 26.06 8.54 0 6 -6 90.87 10.09 0 -6 6 73.95 5.06 0 -6 6 79.99 10.45 0 6 -5 114.33 9.52 0 -6 5 104.58 10.14 0 -6 5 102.23 5.82 0 -6 4 1059.06 21.92 0 -6 4 1023.13 28.48 0 6 -3 11.05 4.98 0 -6 3 36.03 6.37 0 -6 3 24.01 4.09 0 -6 2 712.49 21.27 0 -6 2 758.57 17.29 0 6 -1 138.48 6.15 0 -6 1 147.70 7.55 0 6 0 418.61 9.11 0 -6 0 424.24 14.65 0 6 1 166.54 4.99 0 6 1 141.00 7.19 0 -6 -1 146.48 8.68 0 6 2 477.05 7.65 0 -6 -2 495.49 14.76 0 6 3 16.08 5.41 0 6 3 15.32 2.28 0 -6 -3 13.28 6.17 0 -6 -4 1337.07 32.20 0 6 5 77.75 4.60 0 6 5 97.10 7.13 0 -6 -5 105.05 7.10 0 6 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14.86 0 -8 10 43.21 12.65 0 8 -9 5.53 8.80 0 -8 9 6.09 7.82 0 8 -8 3.28 7.69 0 -8 8 -8.33 9.34 0 8 -7 20.32 10.25 0 -8 7 28.10 10.48 0 8 -6 260.16 16.14 0 -8 6 268.46 17.18 0 -8 6 239.64 12.00 0 8 -5 -3.13 6.42 0 -8 5 -6.47 4.59 0 -8 5 -6.87 7.75 0 8 -4 365.44 14.34 0 -8 4 371.30 13.24 0 -8 4 350.57 16.22 0 8 -3 9.69 5.24 0 -8 3 -15.06 5.39 0 -8 3 1.50 4.41 0 8 -2 141.58 7.82 0 -8 2 127.24 9.61 0 -8 2 163.14 8.98 0 8 -1 38.98 4.73 0 -8 1 50.55 7.74 0 8 0 275.92 8.43 0 -8 0 292.00 12.81 0 -8 0 293.05 11.45 0 8 1 310.66 7.44 0 8 1 328.88 12.16 0 -8 -1 337.05 13.76 0 8 2 1406.56 20.54 0 8 2 1475.92 37.38 0 -8 -2 1481.44 38.19 0 8 3 170.80 9.46 0 -8 -3 151.88 11.77 0 8 4 636.81 19.09 0 -8 -4 601.46 19.79 0 8 5 16.49 2.94 0 8 5 7.23 7.04 0 -8 -5 24.48 5.99 0 8 6 2.43 6.84 0 8 6 3.16 3.27 0 -8 -6 7.58 6.74 0 8 7 11.32 6.31 0 8 7 16.24 4.19 0 -8 -7 17.35 6.16 0 8 8 194.40 11.55 0 -8 -8 160.20 13.10 0 8 9 232.16 11.80 0 8 9 235.65 16.03 0 -8 -9 222.69 15.10 0 8 10 122.89 8.64 0 8 10 120.18 13.02 0 -8 -10 152.97 11.15 0 8 11 64.73 11.22 0 8 11 100.66 8.95 0 -8 -11 72.46 11.96 0 8 12 2.14 8.36 0 -8 -12 8.01 6.27 0 -8 -12 -2.09 8.40 0 8 13 30.28 11.06 0 -8 -13 18.47 9.31 0 -8 -13 43.14 9.87 0 8 14 -3.58 9.60 0 -8 -14 10.16 9.10 0 -8 -14 -0.80 7.37 0 8 15 29.12 13.35 0 -8 -15 83.60 14.12 0 9 -10 -0.56 12.81 0 -9 10 -13.12 9.00 0 9 -9 -0.12 11.23 0 -9 9 4.88 10.66 0 9 -8 12.61 10.24 0 -9 8 -4.02 7.90 0 9 -7 67.19 12.42 0 -9 7 52.36 10.59 0 9 -6 70.60 10.55 0 -9 6 39.88 9.11 0 9 -5 487.18 21.64 0 -9 5 428.48 16.41 0 -9 5 468.42 22.51 0 9 -4 4.32 7.30 0 -9 4 37.50 7.60 0 -9 4 18.30 5.64 0 9 -3 142.75 9.83 0 -9 3 132.68 9.17 0 -9 3 127.62 10.67 0 9 -2 -6.06 4.65 0 -9 2 -1.49 5.13 0 -9 2 3.85 7.24 0 -9 1 17.02 7.85 0 -9 1 15.53 5.42 0 9 0 93.76 7.92 0 9 0 52.15 5.00 0 -9 0 64.99 7.29 0 9 1 609.95 20.27 0 -9 -1 610.57 22.24 0 9 2 314.85 15.24 0 -9 -2 332.28 13.87 0 9 3 667.70 20.76 0 9 3 590.73 10.79 0 -9 -3 634.68 21.41 0 9 4 29.79 7.51 0 -9 -4 48.37 8.87 0 9 5 -10.81 7.26 0 -9 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4 -2.46 9.53 0 11 -3 13.28 6.05 0 -11 3 1.80 7.28 0 -11 3 -1.24 6.69 0 -11 2 51.72 9.65 0 -11 2 61.27 11.11 0 11 -1 55.89 6.38 0 11 -1 37.46 6.55 0 -11 1 49.76 9.19 0 11 0 247.33 13.87 0 11 0 210.68 9.92 0 -11 0 236.85 13.99 0 11 1 124.17 13.50 0 -11 -1 137.59 11.35 0 11 2 53.60 9.59 0 -11 -2 32.84 8.16 0 11 3 95.78 10.54 0 -11 -3 115.40 10.89 0 11 4 16.59 8.95 0 -11 -4 9.12 8.61 0 11 5 -2.96 8.73 0 -11 -5 0.73 6.31 0 11 6 120.22 11.96 0 -11 -6 132.38 14.04 0 11 7 174.12 13.82 0 -11 -7 153.18 13.53 0 11 8 221.31 15.92 0 -11 -8 282.61 19.04 0 11 9 95.37 12.09 0 -11 -9 111.50 12.33 0 11 10 19.93 8.34 0 -11 -10 -0.41 8.46 0 11 11 49.96 12.09 0 -11 -11 43.16 12.89 0 11 12 45.49 10.38 0 -11 -12 61.89 11.03 0 11 13 7.98 11.38 0 -11 -13 36.51 9.97 0 11 14 123.96 14.23 0 -11 -14 105.29 14.30 0 -12 7 20.40 13.28 0 -12 6 96.31 16.34 0 12 -5 6.28 8.88 0 -12 5 12.23 9.05 0 12 -4 9.62 7.41 0 -12 4 2.73 7.33 0 -12 4 -0.28 7.84 0 -12 3 35.21 9.14 0 -12 3 56.65 11.54 0 -12 2 64.62 9.74 0 -12 2 96.74 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14.54 -9 9 -5 67.72 15.08 9 -9 6 -3.53 10.54 -9 9 -6 -6.46 10.20 9 -9 7 169.66 18.56 -9 9 -7 151.10 18.09 9 -9 8 6.08 11.24 -9 9 -8 2.21 10.52 9 -9 9 10.05 9.90 -9 9 -9 6.63 9.47 -9 8 7 9.83 10.10 9 -8 -6 110.97 13.47 -9 8 6 158.34 19.25 9 -8 -5 -8.78 8.87 -9 8 5 9.24 8.89 9 -8 -4 3.45 7.56 -9 8 4 -3.61 9.26 9 -8 -3 31.96 10.98 -9 8 3 -2.62 12.04 9 -8 -2 199.82 15.50 -9 8 2 218.18 19.63 9 -8 -1 -15.11 8.07 -9 8 1 -6.04 11.54 9 -8 0 359.58 24.41 -9 8 0 379.52 24.91 9 -8 1 14.54 8.62 -9 8 -1 14.20 9.62 9 -8 2 83.71 10.66 -9 8 -2 98.24 14.48 9 -8 3 13.62 8.38 -9 8 -3 14.95 11.00 9 -8 4 56.11 11.23 -9 8 -4 67.99 10.59 9 -8 5 9.88 9.77 -9 8 -5 -4.28 9.64 9 -8 6 163.25 18.03 -9 8 -6 180.76 16.50 9 -8 7 2.37 10.00 -9 8 -7 -5.48 8.82 9 -8 8 45.34 12.81 -9 8 -8 48.35 11.53 9 -8 9 11.55 9.10 -9 8 -9 2.96 10.04 9 -8 10 -5.42 11.19 -9 7 7 132.23 16.19 9 -7 -6 -0.62 7.56 -9 7 6 -1.29 10.37 9 -7 -5 3.19 9.29 -9 7 5 36.22 12.00 9 -7 -4 1.27 8.80 -9 7 4 8.88 8.17 9 -7 -3 283.12 17.01 -9 7 3 230.24 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17.19 -10 5 -4 258.83 16.28 10 -5 5 -5.12 6.10 10 -5 5 -1.67 8.10 -10 5 -5 -5.52 7.23 10 -5 6 295.23 16.14 10 -5 6 358.23 22.94 -10 5 -6 357.98 16.95 10 -5 7 38.07 8.94 10 -5 7 49.16 10.13 -10 5 -7 51.66 9.75 10 -5 8 21.35 8.37 10 -5 8 23.88 11.14 -10 5 -8 20.60 8.08 10 -5 9 -7.33 8.23 10 -5 9 -7.33 10.30 10 -5 10 90.71 12.55 -10 5 -10 80.36 12.54 10 -5 11 8.32 10.23 -10 5 -11 36.65 10.12 10 -5 12 92.68 16.24 -10 5 -12 129.46 16.22 -10 4 7 45.74 13.27 -10 4 6 8.67 10.30 10 -4 -5 59.62 12.79 -10 4 5 95.29 13.23 10 -4 -4 6.82 8.39 10 -4 -4 7.30 8.87 -10 4 4 -0.92 10.08 10 -4 -3 329.22 17.00 10 -4 -3 301.95 18.38 -10 4 3 317.25 22.13 10 -4 -2 55.39 8.73 10 -4 -2 51.48 9.32 -10 4 2 46.50 9.21 10 -4 -1 336.09 20.06 10 -4 -1 314.96 16.48 -10 4 1 302.03 20.44 10 -4 0 27.61 8.12 10 -4 0 32.85 7.71 -10 4 0 43.66 9.73 10 -4 1 -1.59 7.11 10 -4 1 7.51 6.10 -10 4 -1 9.88 6.73 10 -4 2 -9.32 6.99 10 -4 2 -3.22 5.87 -10 4 -2 -5.74 6.33 10 -4 3 268.62 18.59 10 -4 3 267.20 14.15 -10 4 -3 294.17 17.16 10 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9.37 11 -7 -3 22.80 9.90 -11 7 3 32.70 13.06 11 -7 -2 -6.08 9.41 -11 7 2 -19.89 11.09 11 -7 -1 154.18 18.22 -11 7 1 141.14 15.98 11 -7 0 41.53 13.56 -11 7 0 39.67 12.49 11 -7 1 80.58 15.77 -11 7 -1 86.03 12.37 11 -7 2 18.00 12.80 -11 7 -2 31.40 11.88 11 -7 3 5.25 8.10 -11 7 -3 -7.13 9.30 11 -7 4 11.98 9.03 -11 7 -4 18.29 10.45 11 -7 5 225.72 21.99 -11 7 -5 207.08 19.19 11 -7 6 -1.37 8.26 -11 7 -6 1.23 9.50 11 -7 7 107.15 14.21 -11 7 -7 88.76 15.14 11 -7 8 7.50 11.80 11 -7 9 -9.12 12.22 -11 6 5 0.80 9.46 11 -6 -4 18.35 9.70 -11 6 4 -9.65 9.00 11 -6 -3 12.46 10.24 -11 6 3 0.57 11.10 11 -6 -2 268.66 21.23 -11 6 2 253.46 22.78 11 -6 -1 79.23 13.84 -11 6 1 53.67 11.26 11 -6 0 129.32 17.36 -11 6 0 170.77 17.78 11 -6 1 8.03 7.82 -11 6 -1 -17.17 7.96 11 -6 2 16.45 9.49 -11 6 -2 -10.23 9.05 11 -6 3 -5.11 8.42 -11 6 -3 24.01 7.72 11 -6 4 214.96 19.15 -11 6 -4 221.59 17.94 11 -6 5 -7.15 11.20 -11 6 -5 -21.61 9.40 11 -6 6 186.55 19.89 -11 6 -6 184.41 17.12 11 -6 7 19.29 11.48 -11 6 -7 2.32 8.75 11 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-8 13.12 10.65 13 7 9 0.08 9.41 -13 -7 -9 5.55 8.59 13 7 10 12.20 10.58 -13 -7 -10 12.76 10.90 13 7 11 91.42 16.78 -13 -7 -11 89.53 17.67 13 7 12 111.62 19.23 -13 -7 -12 126.45 18.78 13 7 13 116.78 16.97 -13 -7 -13 112.77 20.52 13 8 2 11.88 11.71 13 8 3 0.19 11.90 13 8 4 145.46 18.30 13 8 5 3.52 10.53 -13 -8 -5 4.37 10.07 13 8 6 210.45 20.04 -13 -8 -6 215.53 17.46 13 8 7 15.46 11.87 -13 -8 -7 2.47 9.34 13 8 8 -4.24 10.02 -13 -8 -8 -11.28 11.56 13 8 9 5.28 10.05 -13 -8 -9 7.49 9.61 13 8 10 74.67 15.00 -13 -8 -10 71.10 12.32 13 8 11 72.32 14.32 -13 -8 -11 62.18 17.44 13 8 12 80.17 18.56 -13 -8 -12 96.24 14.75 13 8 13 36.17 15.89 -13 -8 -13 64.33 13.66 13 9 4 29.72 12.22 13 9 5 130.70 16.76 -13 -9 -5 107.13 16.68 13 9 6 0.49 11.75 -13 -9 -6 5.23 8.96 13 9 7 33.28 10.54 -13 -9 -7 -3.56 10.72 13 9 8 16.76 9.48 -13 -9 -8 -10.31 9.33 13 9 9 76.58 13.01 -13 -9 -9 46.16 16.51 13 9 10 34.07 11.49 -13 -9 -10 24.51 14.07 13 9 11 117.22 19.83 -13 -9 -11 80.14 17.71 13 9 12 44.09 15.66 -13 -9 -12 27.71 12.67 13 10 6 26.26 13.43 -13 -10 -6 1.06 11.67 13 10 7 5.83 10.21 13 10 8 -9.10 10.90 -13 -10 -8 -16.30 12.81 13 10 9 29.97 12.07 -13 -10 -9 36.97 11.86 13 10 10 161.36 20.79 -13 -10 -10 138.52 20.17 14 -4 3 22.47 10.60 14 -4 4 19.42 13.66 14 -4 5 87.71 17.34 -14 4 -6 -3.09 6.30 -14 4 -7 24.18 11.51 -14 3 -4 84.90 10.45 -14 3 -5 19.98 10.70 -14 3 -6 28.17 10.94 -14 3 -7 3.24 11.25 -14 3 -8 -14.45 10.83 -14 2 -1 8.35 11.09 -14 2 -2 9.91 11.76 14 -2 3 77.01 12.25 -14 2 -3 96.05 16.49 14 -2 4 -7.98 10.37 -14 2 -4 12.78 9.17 14 -2 5 70.01 12.03 -14 2 -5 110.21 14.41 14 -2 6 8.80 10.47 -14 2 -6 -17.69 11.65 14 -2 7 5.71 10.28 -14 2 -7 3.89 9.35 14 -2 8 -13.36 10.72 -14 2 -8 -1.92 9.66 14 -2 9 -1.15 10.94 -14 2 -9 15.18 9.13 14 -2 10 -5.84 10.46 -14 2 -10 2.67 11.66 14 -1 1 -0.02 10.61 -14 1 -1 1.65 10.36 14 -1 2 57.18 14.05 -14 1 -2 44.54 11.77 14 -1 3 20.57 11.66 -14 1 -3 11.94 10.01 14 -1 4 90.57 12.51 -14 1 -4 89.85 15.92 14 -1 5 -0.37 10.29 -14 1 -5 8.11 9.19 14 -1 6 6.03 9.09 -14 1 -6 24.60 11.69 14 -1 7 -7.81 10.79 -14 1 -7 -6.75 11.78 14 -1 8 -17.30 8.67 -14 1 -8 15.86 9.00 14 -1 9 17.38 12.10 -14 1 -9 23.26 13.22 14 -1 10 135.40 15.59 -14 1 -10 150.62 17.31 14 0 1 71.68 16.09 14 0 2 4.22 11.04 -14 0 -2 13.21 10.68 14 0 3 147.72 17.98 -14 0 -3 116.75 14.90 14 0 4 11.76 8.91 -14 0 -4 7.47 9.13 14 0 5 52.84 14.21 -14 0 -5 49.70 13.43 14 0 6 -12.09 11.28 -14 0 -6 -16.88 8.90 14 0 7 27.66 10.33 -14 0 -7 36.03 10.93 14 0 8 0.39 10.80 -14 0 -8 -8.84 9.50 14 0 9 221.50 19.27 -14 0 -9 197.79 18.44 14 0 10 6.73 10.78 -14 0 -10 -3.00 11.00 14 0 11 86.62 13.71 -14 0 -11 85.51 16.06 14 1 1 28.06 11.16 14 1 2 118.79 18.61 -14 -1 -2 131.08 16.85 14 1 3 -1.38 10.15 -14 -1 -3 0.76 10.20 14 1 4 66.31 13.65 -14 -1 -4 30.54 10.79 14 1 5 2.68 10.80 -14 -1 -5 4.75 8.66 14 1 6 14.24 11.85 -14 -1 -6 14.42 11.86 14 1 7 -14.31 8.68 -14 -1 -7 3.22 8.78 14 1 8 99.55 17.84 -14 -1 -8 120.58 14.44 14 1 9 2.41 8.46 -14 -1 -9 1.16 9.54 14 1 10 111.68 18.50 -14 -1 -10 107.31 19.58 14 1 11 -1.46 10.70 -14 -1 -11 -1.53 10.43 14 2 1 88.59 17.22 14 2 2 12.97 10.19 -14 -2 -2 2.12 11.18 14 2 3 73.88 15.43 -14 -2 -3 78.30 15.60 14 2 4 3.60 9.45 -14 -2 -4 17.53 11.78 14 2 5 -1.91 8.09 -14 -2 -5 6.23 10.75 14 2 6 -19.36 10.64 -14 -2 -6 12.06 11.22 14 2 7 91.97 16.27 -14 -2 -7 80.27 13.71 14 2 8 -7.05 8.75 -14 -2 -8 9.42 11.28 14 2 9 90.07 16.59 -14 -2 -9 97.76 17.50 14 2 10 -3.91 11.45 -14 -2 -10 -4.07 11.38 14 2 11 34.36 10.60 -14 -2 -11 27.64 10.74 14 2 12 -5.53 12.07 -14 -2 -12 -6.00 13.54 14 3 1 22.73 13.68 14 3 2 106.54 19.10 14 3 3 15.92 11.18 -14 -3 -3 11.12 11.30 14 3 4 22.26 12.05 -14 -3 -4 -0.41 8.85 14 3 5 7.78 11.18 -14 -3 -5 -14.03 10.29 14 3 6 55.73 14.12 -14 -3 -6 47.87 14.19 14 3 7 7.55 11.20 -14 -3 -7 5.00 11.43 14 3 8 134.92 18.86 -14 -3 -8 152.03 16.35 14 3 9 8.38 9.07 -14 -3 -9 -5.96 9.45 14 3 10 85.17 16.55 -14 -3 -10 74.93 13.47 14 3 11 18.60 12.35 -14 -3 -11 -0.46 10.95 14 3 12 19.01 11.22 -14 -3 -12 27.17 14.76 14 4 2 -4.02 11.47 14 4 3 46.47 14.64 14 4 4 2.13 9.91 -14 -4 -4 7.20 10.39 14 4 5 68.26 13.66 -14 -4 -5 12.79 13.34 14 4 6 3.19 10.62 -14 -4 -6 0.89 8.89 14 4 7 87.83 17.62 -14 -4 -7 122.00 14.51 14 4 8 4.25 9.80 -14 -4 -8 8.00 9.67 14 4 9 82.09 13.69 -14 -4 -9 72.63 16.02 14 4 10 15.75 10.11 -14 -4 -10 10.02 13.68 14 4 11 -0.41 12.46 -14 -4 -11 -6.99 12.40 14 4 12 -13.65 11.78 -14 -4 -12 6.06 11.65 14 5 2 48.94 15.84 14 5 3 10.42 12.57 14 5 4 25.92 10.61 -14 -5 -4 20.07 9.08 14 5 5 -4.63 12.00 -14 -5 -5 -5.70 8.68 14 5 6 162.91 16.39 -14 -5 -6 106.85 18.28 14 5 7 6.33 10.08 -14 -5 -7 4.08 9.20 14 5 8 133.27 16.44 -14 -5 -8 116.12 17.81 14 5 9 -12.75 9.92 -14 -5 -9 3.14 11.86 14 5 10 6.95 12.29 -14 -5 -10 4.22 10.26 14 5 11 5.59 12.62 -14 -5 -11 9.54 10.72 14 5 12 122.40 17.07 -14 -5 -12 118.12 17.76 14 6 3 21.21 11.75 14 6 4 13.29 10.80 14 6 5 96.29 17.39 -14 -6 -5 84.05 13.12 14 6 6 10.03 9.41 -14 -6 -6 0.10 11.19 14 6 7 86.65 14.75 -14 -6 -7 71.50 15.67 14 6 8 -0.72 8.91 -14 -6 -8 -1.53 11.17 14 6 9 25.03 11.83 -14 -6 -9 30.33 13.80 14 6 10 -7.44 10.38 -14 -6 -10 -10.53 10.37 14 6 11 7.28 11.73 -14 -6 -11 32.29 13.62 14 6 12 39.27 12.59 -14 -6 -12 18.52 15.37 14 7 4 72.67 18.13 14 7 5 -16.68 10.54 -14 -7 -5 -9.49 11.84 14 7 6 119.69 15.20 -14 -7 -6 103.18 14.48 14 7 7 -2.58 9.08 -14 -7 -7 7.50 11.61 14 7 8 44.93 12.24 -14 -7 -8 65.71 12.29 14 7 9 -8.09 10.79 -14 -7 -9 7.39 11.53 14 7 10 10.99 12.03 -14 -7 -10 1.12 9.83 14 7 11 16.96 12.72 -14 -7 -11 -25.32 12.60 14 8 6 4.14 12.61 -14 -8 -6 -1.48 8.25 14 8 7 95.04 15.69 -14 -8 -7 71.53 13.93 14 8 8 8.21 11.17 -14 -8 -8 7.62 11.91 14 8 9 23.72 12.28 -14 -8 -9 7.48 11.58 14 8 10 23.48 14.78 -14 -8 -10 8.75 11.13 15 0 5 2.87 9.65 -15 0 -5 4.27 11.27 15 0 6 12.20 12.94 -15 0 -6 14.69 12.33 15 0 7 18.08 12.37 -15 0 -7 5.01 12.06 15 1 5 18.78 12.74 -15 -1 -5 13.70 11.01 15 1 6 4.80 11.63 -15 -1 -6 -1.74 11.52 15 1 7 10.19 13.19 -15 -1 -7 25.74 13.82 15 1 8 16.62 13.29 -15 -1 -8 14.00 14.38 15 2 5 -0.97 12.11 -15 -2 -5 8.64 10.02 15 2 6 -4.20 9.46 -15 -2 -6 -8.49 10.32 15 2 7 -2.13 8.96 -15 -2 -7 4.69 9.05 15 2 8 95.02 15.04 -15 -2 -8 83.13 17.08 15 2 9 -11.99 13.19 -15 -2 -9 -14.33 13.93 15 3 5 10.88 12.15 -15 -3 -5 -12.12 9.39 15 3 6 12.16 10.80 -15 -3 -6 29.71 10.94 15 3 7 31.61 13.23 -15 -3 -7 64.37 13.41 15 3 8 16.41 11.04 -15 -3 -8 25.52 13.90 15 3 9 68.23 14.87 -15 -3 -9 88.36 14.47 15 4 6 88.26 15.89 -15 -4 -6 41.36 13.66 15 4 7 3.36 9.93 -15 -4 -7 3.93 9.87 15 4 8 121.17 16.44 -15 -4 -8 97.24 16.48 15 4 9 -0.62 10.45 -15 -4 -9 9.55 13.17 0 0 0 0.00 0.00 ; _shelx_res_checksum 41332 _shelx_res_file ; TITL _TransRh2Phen4mPhCNp14MeOHtrial4 CELL 0.71075 11.71090 13.01810 13.39800 72.337 66.780 82.742 ZERR 2 0.00130 0.00140 0.00140 0.005 0.005 0.006 LATT 1 SFAC C H N O RH UNIT 80 78 10 8 4 SHEL 99999.000000 0.000000 OMIT 0 0 6 rem OMIT 2 8 16 rem OMIT 3 -12 7 rem OMIT -7 4 1 OMIT 0 3 1 OMIT 0 2 0 rem OMIT 9 2 5 L.S. 5 FMAP 2 PLAN 5 EQIV $1 2-x, 1-y, -z MPLA 6 C34 C35 C36 C37 C38 C39 C34_$1 C35_$1 C36_$1 C37_$1 C38_$1 C39_$1 EQIV $2 2-x, 2-y, 1-z MPLA 6 C22 C23 C24 C25 C26 C27 C22_$2 C23_$2 C24_$2 C25_$2 C26_$2 C27_$2 HTAB REM Instructions for potential hydrogen bonds HTAB C16 O1 HTAB C35 O3 TEMP 20.0 ACTA SIZE 0.080 0.160 0.070 WPDB -2 WGHT 0.034500 1.612300 FVAR 0.31876 RH1 5 0.758893 0.782941 0.316565 11.00000 0.02361 0.02380 = 0.02552 -0.01111 -0.01058 0.00195 RH2 5 0.787387 0.702053 0.169081 11.00000 0.02223 0.02801 = 0.02743 -0.01380 -0.01155 0.00375 O1 4 0.572735 0.789085 0.354689 11.00000 0.02394 0.03535 = 0.02902 -0.01370 -0.00844 0.00084 O2 4 0.946330 0.774071 0.274646 11.00000 0.02543 0.02897 = 0.03731 -0.01857 -0.01427 0.00256 O3 4 0.724147 0.559126 0.286970 11.00000 0.03315 0.03166 = 0.03232 -0.01496 -0.01552 0.00018 O4 4 0.844987 0.847775 0.053632 11.00000 0.02853 0.03495 = 0.02520 -0.01255 -0.00783 0.00270 N1 3 0.737358 0.628018 0.419343 11.00000 0.02879 0.02211 = 0.02755 -0.00798 -0.01512 0.00318 N2 3 0.777902 0.929751 0.196094 11.00000 0.02989 0.02414 = 0.03166 -0.00727 -0.01423 0.00298 N3 3 0.747175 0.854104 0.446561 11.00000 0.03202 0.02346 = 0.03048 -0.01570 -0.01224 0.00381 N4 3 0.606627 0.750236 0.189448 11.00000 0.02247 0.03038 = 0.02978 -0.01349 -0.01115 0.00278 N5 3 0.966256 0.664542 0.164811 11.00000 0.02373 0.03239 = 0.02900 -0.01468 -0.01282 0.00405 C1 1 0.716192 0.548695 0.388240 11.00000 0.03238 0.02312 = 0.03799 -0.00973 -0.01682 0.00319 C2 1 0.680770 0.437524 0.468106 11.00000 0.05952 0.03389 = 0.04435 -0.01169 -0.02541 -0.00031 AFIX 137 H2A 2 0.734565 0.384986 0.434512 11.00000 -1.20000 H2B 2 0.596268 0.423405 0.482892 11.00000 -1.20000 H2C 2 0.688924 0.433400 0.537765 11.00000 -1.20000 AFIX 0 C3 1 0.818756 0.933624 0.088294 11.00000 0.02160 0.03172 = 0.03184 -0.01112 -0.00930 0.00331 C4 1 0.834996 1.038277 -0.003727 11.00000 0.04163 0.03588 = 0.02836 -0.00666 -0.00880 -0.00386 AFIX 137 H4A 2 0.823453 1.026218 -0.066350 11.00000 -1.20000 H4B 2 0.917107 1.065259 -0.028383 11.00000 -1.20000 H4C 2 0.774769 1.089984 0.024964 11.00000 -1.20000 AFIX 0 C5 1 0.535037 0.782342 0.278892 11.00000 0.01827 0.03076 = 0.03517 -0.01229 -0.00952 0.00582 C6 1 0.401436 0.813877 0.299379 11.00000 0.02712 0.04070 = 0.04026 -0.01758 -0.01138 0.00831 AFIX 137 H6A 2 0.397067 0.886752 0.255462 11.00000 -1.20000 H6B 2 0.356947 0.808480 0.378182 11.00000 -1.20000 H6C 2 0.364966 0.766539 0.277577 11.00000 -1.20000 AFIX 0 C7 1 1.011136 0.711017 0.214947 11.00000 0.03170 0.02738 = 0.02940 -0.00939 -0.01560 0.00124 C8 1 1.142146 0.694466 0.212636 11.00000 0.02795 0.04091 = 0.04337 -0.02143 -0.01539 0.00650 AFIX 137 H8A 2 1.140200 0.680985 0.287818 11.00000 -1.20000 H8B 2 1.189980 0.757957 0.164486 11.00000 -1.20000 H8C 2 1.179471 0.633942 0.184135 11.00000 -1.20000 AFIX 0 C9 1 0.729126 0.610414 0.532857 11.00000 0.03839 0.01775 = 0.02837 -0.00246 -0.01585 0.00010 C10 1 0.618049 0.622352 0.617054 11.00000 0.05310 0.04061 = 0.04527 -0.01732 -0.02191 0.00129 AFIX 43 H10 2 0.545818 0.636506 0.601835 11.00000 -1.20000 AFIX 0 C11 1 0.612773 0.613415 0.725123 11.00000 0.07456 0.04375 = 0.03564 -0.01681 -0.01030 -0.00736 AFIX 43 H11 2 0.537063 0.620426 0.782064 11.00000 -1.20000 AFIX 0 C12 1 0.719696 0.594218 0.747351 11.00000 0.11258 0.04319 = 0.03572 0.00544 -0.04052 -0.02994 AFIX 43 H12 2 0.716919 0.588113 0.819253 11.00000 -1.20000 AFIX 0 C13 1 0.830493 0.584166 0.662376 11.00000 0.08335 0.04383 = 0.06241 0.00634 -0.05328 -0.01735 AFIX 43 H13 2 0.903232 0.572718 0.676759 11.00000 -1.20000 AFIX 0 C14 1 0.835885 0.590767 0.555628 11.00000 0.04453 0.03784 = 0.04629 -0.00561 -0.02559 -0.00286 AFIX 43 H14 2 0.911437 0.581955 0.499386 11.00000 -1.20000 AFIX 0 C15 1 0.748953 1.025542 0.232164 11.00000 0.03782 0.02705 = 0.02995 -0.00755 -0.01780 0.00382 C16 1 0.627110 1.041658 0.301887 11.00000 0.03220 0.03506 = 0.05135 -0.01788 -0.01338 0.00607 AFIX 43 H16 2 0.565820 0.992680 0.320013 11.00000 -1.20000 AFIX 0 C17 1 0.597135 1.130508 0.344240 11.00000 0.04653 0.04016 = 0.06718 -0.02731 -0.01964 0.01442 AFIX 43 H17 2 0.516017 1.140265 0.391674 11.00000 -1.20000 AFIX 0 C18 1 0.687107 1.204660 0.316374 11.00000 0.06690 0.03817 = 0.05693 -0.02303 -0.03040 0.00725 AFIX 43 H18 2 0.666595 1.265088 0.343454 11.00000 -1.20000 AFIX 0 C19 1 0.805329 1.188410 0.249288 11.00000 0.06516 0.03203 = 0.05801 -0.01126 -0.02880 -0.00960 AFIX 43 H19 2 0.865783 1.238212 0.231085 11.00000 -1.20000 AFIX 0 C20 1 0.839039 1.099138 0.206706 11.00000 0.04249 0.03499 = 0.03915 -0.01007 -0.01014 -0.00859 AFIX 43 H20 2 0.921154 1.089034 0.161658 11.00000 -1.20000 AFIX 0 C21 1 0.765998 0.892544 0.504310 11.00000 0.02468 0.03321 = 0.03627 -0.01467 -0.00543 0.00408 C22 1 0.800218 0.943976 0.570231 11.00000 0.02701 0.03872 = 0.03644 -0.02170 -0.01387 0.00371 C23 1 0.845265 1.047897 0.519666 11.00000 0.03072 0.04110 = 0.02989 -0.01532 -0.01437 0.01092 AFIX 43 H23 2 0.846004 1.084407 0.448027 11.00000 -1.20000 AFIX 0 C24 1 0.889496 1.098317 0.575024 11.00000 0.02394 0.03386 = 0.03875 -0.01918 -0.01150 0.00572 C25 1 0.888811 1.041730 0.681131 11.00000 0.04190 0.04378 = 0.03793 -0.01950 -0.01713 0.00394 AFIX 43 H25 2 0.920661 1.073351 0.718236 11.00000 -1.20000 AFIX 0 C26 1 0.841112 0.938549 0.732311 11.00000 0.05779 0.04300 = 0.03526 -0.01175 -0.02234 -0.00500 AFIX 43 H26 2 0.838980 0.902486 0.804502 11.00000 -1.20000 AFIX 0 C27 1 0.796524 0.888183 0.677721 11.00000 0.05327 0.03235 = 0.04289 -0.01509 -0.01837 -0.00515 AFIX 43 H27 2 0.764882 0.818706 0.712188 11.00000 -1.20000 AFIX 0 C28 1 0.558553 0.751799 0.105665 11.00000 0.01834 0.03622 = 0.03164 -0.01491 -0.00949 0.00730 C29 1 0.564952 0.844556 0.019655 11.00000 0.03865 0.04622 = 0.05085 -0.00999 -0.02581 -0.00494 AFIX 43 H29 2 0.602337 0.905797 0.014708 11.00000 -1.20000 AFIX 0 C30 1 0.515929 0.846350 -0.058841 11.00000 0.05114 0.05289 = 0.03897 -0.00529 -0.02562 0.00199 AFIX 43 H30 2 0.518155 0.909875 -0.115136 11.00000 -1.20000 AFIX 0 C31 1 0.463437 0.755433 -0.055522 11.00000 0.03777 0.07712 = 0.04204 -0.02847 -0.02200 0.01262 AFIX 43 H31 2 0.431141 0.757085 -0.109249 11.00000 -1.20000 AFIX 0 C32 1 0.460005 0.662735 0.028705 11.00000 0.03492 0.05602 = 0.05214 -0.03051 -0.02190 -0.00279 AFIX 43 H32 2 0.425379 0.600799 0.031841 11.00000 -1.20000 AFIX 0 C33 1 0.507564 0.660249 0.109275 11.00000 0.03097 0.03461 = 0.04685 -0.01450 -0.01755 0.00070 AFIX 43 H33 2 0.505052 0.596803 0.165748 11.00000 -1.20000 AFIX 0 C34 1 1.041204 0.588157 0.106637 11.00000 0.02550 0.03347 = 0.02483 -0.01300 -0.01654 0.00738 C35 1 1.007287 0.480563 0.148212 11.00000 0.02526 0.04217 = 0.04098 -0.01672 -0.01468 0.00349 AFIX 43 H35 2 0.935704 0.458206 0.212110 11.00000 -1.20000 AFIX 0 C36 1 1.081437 0.405934 0.093413 11.00000 0.03958 0.04420 = 0.05170 -0.02848 -0.02387 0.01046 AFIX 43 H36 2 1.058999 0.333682 0.122103 11.00000 -1.20000 AFIX 0 C37 1 1.185962 0.436841 -0.001210 11.00000 0.02730 0.05758 = 0.05111 -0.03739 -0.02000 0.01551 AFIX 43 H37 2 1.235585 0.386045 -0.035683 11.00000 -1.20000 AFIX 0 C38 1 1.217127 0.544593 -0.045150 11.00000 0.03404 0.06838 = 0.04216 -0.02855 -0.01375 0.00102 AFIX 43 H38 2 1.286439 0.566783 -0.111337 11.00000 -1.20000 AFIX 0 C39 1 1.145651 0.620540 0.008771 11.00000 0.03146 0.04356 = 0.03240 -0.01340 -0.01042 -0.00075 AFIX 43 H39 2 1.168039 0.692801 -0.020897 11.00000 -1.20000 AFIX 0 C40 1 0.935686 1.212417 0.521067 11.00000 0.03889 0.04271 = 0.05562 -0.02105 -0.01706 -0.00327 AFIX 137 H40A 2 0.995633 1.223488 0.549130 11.00000 -1.20000 H40B 2 0.867139 1.261458 0.539122 11.00000 -1.20000 H40C 2 0.973751 1.225092 0.440526 11.00000 -1.20000 AFIX 0 HKLF 4 REM _TransRh2Phen4mPhCNp14MeOHtrial4 REM R1 = 0.0493 for 5635 Fo > 4sig(Fo) and 0.0861 for all 8156 data REM 465 parameters refined using 0 restraints END WGHT 0.0345 1.6755 REM Instructions for potential hydrogen bonds HTAB C16 O1 HTAB C35 O3 REM Highest difference peak 0.730, deepest hole -0.858, 1-sigma level 0.110 Q1 1 0.7086 0.7665 0.3823 11.00000 0.05 0.73 Q2 1 0.7379 0.8405 0.3197 11.00000 0.05 0.56 Q3 1 0.7341 0.6862 0.2324 11.00000 0.05 0.54 Q4 1 0.7765 0.8920 0.2385 11.00000 0.05 0.49 Q5 1 0.7810 0.7731 0.1682 11.00000 0.05 0.48 ; _shelxl_version_number .2013 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Rh Rh1 0.75889(3) 0.78294(3) 0.31656(3) 0.02306(10) Uani d 1 Rh Rh2 0.78739(3) 0.70205(3) 0.16908(3) 0.02409(10) Uani d 1 O O1 0.5727(3) 0.7891(2) 0.3547(3) 0.0289(7) Uani d 1 O O2 0.9463(3) 0.7741(2) 0.2746(3) 0.0278(7) Uani d 1 O O3 0.7241(3) 0.5591(2) 0.2870(3) 0.0299(7) Uani d 1 O O4 0.8450(3) 0.8478(2) 0.0536(2) 0.0296(7) Uani d 1 N N1 0.7374(3) 0.6280(3) 0.4193(3) 0.0248(8) Uani d 1 N N2 0.7779(3) 0.9298(3) 0.1961(3) 0.0281(8) Uani d 1 N N3 0.7472(3) 0.8541(3) 0.4466(3) 0.0269(8) Uani d 1 N N4 0.6066(3) 0.7502(3) 0.1894(3) 0.0262(8) Uani d 1 N N5 0.9663(3) 0.6645(3) 0.1648(3) 0.0264(8) Uani d 1 C C1 0.7162(4) 0.5487(4) 0.3882(4) 0.0300(11) Uani d 1 C C2 0.6808(5) 0.4375(4) 0.4681(4) 0.0438(13) Uani d 1 H H2A 0.7346 0.3850 0.4345 0.053 Uiso calc 1 H H2B 0.5963 0.4234 0.4829 0.053 Uiso calc 1 H H2C 0.6889 0.4334 0.5378 0.053 Uiso calc 1 C C3 0.8188(4) 0.9336(4) 0.0883(4) 0.0284(10) Uani d 1 C C4 0.8350(5) 1.0383(4) -0.0037(4) 0.0369(12) Uani d 1 H H4A 0.8235 1.0262 -0.0664 0.044 Uiso calc 1 H H4B 0.9171 1.0653 -0.0284 0.044 Uiso calc 1 H H4C 0.7748 1.0900 0.0250 0.044 Uiso calc 1 C C5 0.5350(4) 0.7823(4) 0.2789(4) 0.0281(10) Uani d 1 C C6 0.4014(4) 0.8139(4) 0.2994(4) 0.0358(12) Uani d 1 H H6A 0.3971 0.8868 0.2555 0.043 Uiso calc 1 H H6B 0.3569 0.8085 0.3782 0.043 Uiso calc 1 H H6C 0.3650 0.7665 0.2776 0.043 Uiso calc 1 C C7 1.0111(4) 0.7110(4) 0.2149(4) 0.0280(10) Uani d 1 C C8 1.1421(4) 0.6945(4) 0.2126(4) 0.0351(11) Uani d 1 H H8A 1.1402 0.6810 0.2878 0.042 Uiso calc 1 H H8B 1.1900 0.7580 0.1645 0.042 Uiso calc 1 H H8C 1.1795 0.6339 0.1841 0.042 Uiso calc 1 C C9 0.7291(4) 0.6104(3) 0.5329(4) 0.0281(10) Uani d 1 C C10 0.6180(5) 0.6224(4) 0.6171(4) 0.0441(13) Uani d 1 H H10 0.5458 0.6365 0.6018 0.053 Uiso calc 1 C C11 0.6128(6) 0.6134(4) 0.7251(5) 0.0527(15) Uani d 1 H H11 0.5371 0.6204 0.7821 0.063 Uiso calc 1 C C12 0.7197(7) 0.5942(5) 0.7474(5) 0.0609(19) Uani d 1 H H12 0.7169 0.5881 0.8193 0.073 Uiso calc 1 C C13 0.8305(7) 0.5842(5) 0.6624(5) 0.0583(17) Uani d 1 H H13 0.9032 0.5727 0.6768 0.070 Uiso calc 1 C C14 0.8359(5) 0.5908(4) 0.5556(5) 0.0414(13) Uani d 1 H H14 0.9114 0.5820 0.4994 0.050 Uiso calc 1 C C15 0.7490(4) 1.0255(4) 0.2322(4) 0.0305(10) Uani d 1 C C16 0.6271(5) 1.0417(4) 0.3019(4) 0.0395(12) Uani d 1 H H16 0.5658 0.9927 0.3200 0.047 Uiso calc 1 C C17 0.5971(5) 1.1305(4) 0.3442(5) 0.0503(15) Uani d 1 H H17 0.5160 1.1403 0.3917 0.060 Uiso calc 1 C C18 0.6871(6) 1.2047(4) 0.3164(5) 0.0501(15) Uani d 1 H H18 0.6666 1.2651 0.3435 0.060 Uiso calc 1 C C19 0.8053(6) 1.1884(4) 0.2493(5) 0.0493(14) Uani d 1 H H19 0.8658 1.2382 0.2311 0.059 Uiso calc 1 C C20 0.8390(5) 1.0991(4) 0.2067(4) 0.0398(12) Uani d 1 H H20 0.9212 1.0890 0.1617 0.048 Uiso calc 1 C C21 0.7660(4) 0.8925(4) 0.5043(4) 0.0326(11) Uani d 1 C C22 0.8002(4) 0.9440(4) 0.5702(4) 0.0311(11) Uani d 1 C C23 0.8453(4) 1.0479(4) 0.5197(4) 0.0327(11) Uani d 1 H H23 0.8460 1.0844 0.4480 0.039 Uiso calc 1 C C24 0.8895(4) 1.0983(4) 0.5750(4) 0.0307(11) Uani d 1 C C25 0.8888(5) 1.0417(4) 0.6811(4) 0.0390(12) Uani d 1 H H25 0.9207 1.0734 0.7182 0.047 Uiso calc 1 C C26 0.8411(5) 0.9385(4) 0.7323(4) 0.0431(13) Uani d 1 H H26 0.8390 0.9025 0.8045 0.052 Uiso calc 1 C C27 0.7965(5) 0.8882(4) 0.6777(4) 0.0412(13) Uani d 1 H H27 0.7649 0.8187 0.7122 0.049 Uiso calc 1 C C28 0.5586(4) 0.7518(4) 0.1057(4) 0.0281(10) Uani d 1 C C29 0.5650(5) 0.8446(4) 0.0197(5) 0.0427(13) Uani d 1 H H29 0.6023 0.9058 0.0147 0.051 Uiso calc 1 C C30 0.5159(5) 0.8464(5) -0.0588(5) 0.0469(14) Uani d 1 H H30 0.5182 0.9099 -0.1151 0.056 Uiso calc 1 C C31 0.4634(5) 0.7554(5) -0.0555(5) 0.0484(15) Uani d 1 H H31 0.4311 0.7571 -0.1092 0.058 Uiso calc 1 C C32 0.4600(5) 0.6627(5) 0.0287(5) 0.0420(13) Uani d 1 H H32 0.4254 0.6008 0.0318 0.050 Uiso calc 1 C C33 0.5076(4) 0.6602(4) 0.1093(4) 0.0359(11) Uani d 1 H H33 0.5051 0.5968 0.1657 0.043 Uiso calc 1 C C34 1.0412(4) 0.5882(4) 0.1066(4) 0.0252(10) Uani d 1 C C35 1.0073(4) 0.4806(4) 0.1482(4) 0.0345(11) Uani d 1 H H35 0.9357 0.4582 0.2121 0.041 Uiso calc 1 C C36 1.0814(5) 0.4059(4) 0.0934(4) 0.0404(13) Uani d 1 H H36 1.0590 0.3337 0.1221 0.048 Uiso calc 1 C C37 1.1860(4) 0.4368(5) -0.0012(4) 0.0398(13) Uani d 1 H H37 1.2356 0.3860 -0.0357 0.048 Uiso calc 1 C C38 1.2171(5) 0.5446(5) -0.0452(5) 0.0454(14) Uani d 1 H H38 1.2864 0.5668 -0.1113 0.054 Uiso calc 1 C C39 1.1457(4) 0.6205(4) 0.0088(4) 0.0356(11) Uani d 1 H H39 1.1680 0.6928 -0.0209 0.043 Uiso calc 1 C C40 0.9357(5) 1.2124(4) 0.5211(5) 0.0439(13) Uani d 1 H H40A 0.9956 1.2235 0.5491 0.053 Uiso calc 1 H H40B 0.8671 1.2615 0.5391 0.053 Uiso calc 1 H H40C 0.9738 1.2251 0.4405 0.053 Uiso calc 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 0.0236(2) 0.0238(2) 0.0255(2) 0.00195(15) -0.01058(16) -0.01111(15) Rh2 0.0222(2) 0.0280(2) 0.0274(2) 0.00375(15) -0.01155(16) -0.01380(16) O1 0.0239(16) 0.0353(19) 0.0290(18) 0.0008(14) -0.0084(14) -0.0137(15) O2 0.0254(17) 0.0290(17) 0.0373(18) 0.0026(13) -0.0143(15) -0.0186(15) O3 0.0332(18) 0.0317(18) 0.0323(18) 0.0002(14) -0.0155(15) -0.0150(15) O4 0.0285(17) 0.0350(18) 0.0252(17) 0.0027(14) -0.0078(14) -0.0125(14) N1 0.029(2) 0.0221(19) 0.028(2) 0.0032(16) -0.0151(17) -0.0080(16) N2 0.030(2) 0.024(2) 0.032(2) 0.0030(16) -0.0142(18) -0.0073(17) N3 0.032(2) 0.023(2) 0.030(2) 0.0038(16) -0.0122(18) -0.0157(17) N4 0.0225(19) 0.030(2) 0.030(2) 0.0028(16) -0.0112(17) -0.0135(17) N5 0.024(2) 0.032(2) 0.029(2) 0.0041(16) -0.0128(17) -0.0147(17) C1 0.032(3) 0.023(2) 0.038(3) 0.003(2) -0.017(2) -0.010(2) C2 0.060(4) 0.034(3) 0.044(3) 0.000(3) -0.025(3) -0.012(2) C3 0.022(2) 0.032(3) 0.032(3) 0.003(2) -0.009(2) -0.011(2) C4 0.042(3) 0.036(3) 0.028(3) -0.004(2) -0.009(2) -0.007(2) C5 0.018(2) 0.031(3) 0.035(3) 0.0058(19) -0.010(2) -0.012(2) C6 0.027(3) 0.041(3) 0.040(3) 0.008(2) -0.011(2) -0.018(2) C7 0.032(3) 0.027(2) 0.029(3) 0.001(2) -0.016(2) -0.009(2) C8 0.028(3) 0.041(3) 0.043(3) 0.006(2) -0.015(2) -0.021(2) C9 0.038(3) 0.018(2) 0.028(2) 0.000(2) -0.016(2) -0.0025(19) C10 0.053(3) 0.041(3) 0.045(3) 0.001(3) -0.022(3) -0.017(3) C11 0.075(4) 0.044(3) 0.036(3) -0.007(3) -0.010(3) -0.017(3) C12 0.113(6) 0.043(3) 0.036(3) -0.030(4) -0.041(4) 0.005(3) C13 0.083(5) 0.044(3) 0.062(4) -0.017(3) -0.053(4) 0.006(3) C14 0.045(3) 0.038(3) 0.046(3) -0.003(2) -0.026(3) -0.006(2) C15 0.038(3) 0.027(2) 0.030(3) 0.004(2) -0.018(2) -0.008(2) C16 0.032(3) 0.035(3) 0.051(3) 0.006(2) -0.013(3) -0.018(3) C17 0.047(3) 0.040(3) 0.067(4) 0.014(3) -0.020(3) -0.027(3) C18 0.067(4) 0.038(3) 0.057(4) 0.007(3) -0.030(3) -0.023(3) C19 0.065(4) 0.032(3) 0.058(4) -0.010(3) -0.029(3) -0.011(3) C20 0.042(3) 0.035(3) 0.039(3) -0.009(2) -0.010(2) -0.010(2) C21 0.025(2) 0.033(3) 0.036(3) 0.004(2) -0.005(2) -0.015(2) C22 0.027(2) 0.039(3) 0.036(3) 0.004(2) -0.014(2) -0.022(2) C23 0.031(3) 0.041(3) 0.030(3) 0.011(2) -0.014(2) -0.015(2) C24 0.024(2) 0.034(3) 0.039(3) 0.006(2) -0.011(2) -0.019(2) C25 0.042(3) 0.044(3) 0.038(3) 0.004(2) -0.017(2) -0.020(2) C26 0.058(4) 0.043(3) 0.035(3) -0.005(3) -0.022(3) -0.012(2) C27 0.053(3) 0.032(3) 0.043(3) -0.005(2) -0.018(3) -0.015(2) C28 0.018(2) 0.036(3) 0.032(3) 0.0073(19) -0.009(2) -0.015(2) C29 0.039(3) 0.046(3) 0.051(3) -0.005(2) -0.026(3) -0.010(3) C30 0.051(3) 0.053(4) 0.039(3) 0.002(3) -0.026(3) -0.005(3) C31 0.038(3) 0.077(4) 0.042(3) 0.013(3) -0.022(3) -0.028(3) C32 0.035(3) 0.056(4) 0.052(3) -0.003(3) -0.022(3) -0.031(3) C33 0.031(3) 0.035(3) 0.047(3) 0.001(2) -0.018(2) -0.014(2) C34 0.026(2) 0.033(3) 0.025(2) 0.007(2) -0.017(2) -0.013(2) C35 0.025(2) 0.042(3) 0.041(3) 0.003(2) -0.015(2) -0.017(2) C36 0.040(3) 0.044(3) 0.052(3) 0.010(2) -0.024(3) -0.028(3) C37 0.027(3) 0.058(4) 0.051(3) 0.016(2) -0.020(3) -0.037(3) C38 0.034(3) 0.068(4) 0.042(3) 0.001(3) -0.014(3) -0.029(3) C39 0.031(3) 0.044(3) 0.032(3) -0.001(2) -0.010(2) -0.013(2) C40 0.039(3) 0.043(3) 0.056(4) -0.003(2) -0.017(3) -0.021(3) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O1 Rh1 O2 178.13(12) no O1 Rh1 N1 88.19(13) no O2 Rh1 N1 91.47(13) no O1 Rh1 N2 89.89(13) no O2 Rh1 N2 90.19(14) no N1 Rh1 N2 171.66(14) no O1 Rh1 N3 94.35(13) no O2 Rh1 N3 87.51(13) no N1 Rh1 N3 94.62(14) no N2 Rh1 N3 93.62(14) no O1 Rh1 Rh2 89.68(8) no O2 Rh1 Rh2 88.46(8) no N1 Rh1 Rh2 85.18(10) no N2 Rh1 Rh2 86.69(10) no N3 Rh1 Rh2 175.96(10) no O3 Rh2 O4 177.98(12) no O3 Rh2 N4 89.74(14) no O4 Rh2 N4 88.47(13) no O3 Rh2 N5 90.82(14) no O4 Rh2 N5 90.82(14) no N4 Rh2 N5 172.16(14) no O3 Rh2 Rh1 90.08(8) no O4 Rh2 Rh1 88.86(8) no N4 Rh2 Rh1 85.65(10) no N5 Rh2 Rh1 86.53(10) no C5 O1 Rh1 117.4(3) no C7 O2 Rh1 119.2(3) no C1 O3 Rh2 117.6(3) no C3 O4 Rh2 118.7(3) no C1 N1 C9 119.9(4) no C1 N1 Rh1 121.5(3) no C9 N1 Rh1 118.1(3) no C3 N2 C15 121.4(4) no C3 N2 Rh1 120.0(3) no C15 N2 Rh1 118.6(3) no C21 N3 Rh1 166.4(4) no C5 N4 C28 119.3(4) no C5 N4 Rh2 119.9(3) no C28 N4 Rh2 120.7(3) no C7 N5 C34 119.9(4) no C7 N5 Rh2 119.4(3) no C34 N5 Rh2 120.6(3) no O3 C1 N1 122.7(4) no O3 C1 C2 114.6(4) no N1 C1 C2 122.6(4) no O4 C3 N2 122.5(4) no O4 C3 C4 115.0(4) no N2 C3 C4 122.5(4) no O1 C5 N4 123.4(4) no O1 C5 C6 115.0(4) no N4 C5 C6 121.7(4) no O2 C7 N5 122.9(4) no O2 C7 C8 112.8(4) no N5 C7 C8 124.2(4) no C10 C9 C14 119.4(5) no C10 C9 N1 120.9(4) no C14 C9 N1 119.4(4) no C9 C10 C11 120.5(5) no C12 C11 C10 119.9(6) no C13 C12 C11 119.3(5) no C12 C13 C14 121.1(6) no C9 C14 C13 119.8(5) no C20 C15 C16 119.0(4) no C20 C15 N2 122.3(4) no C16 C15 N2 118.6(4) no C17 C16 C15 120.2(5) no C18 C17 C16 120.4(5) no C19 C18 C17 119.3(5) no C18 C19 C20 121.8(5) no C15 C20 C19 119.3(5) no N3 C21 C22 175.1(5) no C23 C22 C27 120.9(4) no C23 C22 C21 117.8(4) no C27 C22 C21 121.1(4) no C22 C23 C24 120.5(4) no C25 C24 C23 118.6(5) no C25 C24 C40 120.9(4) no C23 C24 C40 120.5(4) no C26 C25 C24 120.5(5) no C25 C26 C27 121.0(5) no C26 C27 C22 118.3(5) no C33 C28 C29 119.4(5) no C33 C28 N4 120.4(4) no C29 C28 N4 120.2(4) no C30 C29 C28 119.9(5) no C29 C30 C31 121.2(5) no C32 C31 C30 118.6(5) no C31 C32 C33 120.8(5) no C28 C33 C32 120.0(5) no C35 C34 C39 119.3(4) no C35 C34 N5 119.5(4) no C39 C34 N5 121.2(4) no C34 C35 C36 119.5(5) no C37 C36 C35 121.4(5) no C36 C37 C38 119.1(5) no C37 C38 C39 120.7(5) no C34 C39 C38 119.9(5) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Rh1 O1 2.030(3) no Rh1 O2 2.037(3) no Rh1 N1 2.049(3) no Rh1 N2 2.064(4) no Rh1 N3 2.161(4) no Rh1 Rh2 2.4039(5) no Rh2 O3 2.037(3) no Rh2 O4 2.041(3) no Rh2 N4 2.064(4) no Rh2 N5 2.072(3) no O1 C5 1.285(5) no O2 C7 1.285(5) no O3 C1 1.288(5) no O4 C3 1.294(5) no N1 C1 1.307(5) no N1 C9 1.433(5) no N2 C3 1.317(6) no N2 C15 1.426(6) no N3 C21 1.138(6) no N4 C5 1.318(5) no N4 C28 1.435(5) no N5 C7 1.303(5) no N5 C34 1.441(5) no C1 C2 1.508(6) no C3 C4 1.508(6) no C5 C6 1.503(6) no C7 C8 1.511(6) no C9 C10 1.374(7) no C9 C14 1.376(7) no C10 C11 1.394(7) no C11 C12 1.374(9) no C12 C13 1.371(9) no C13 C14 1.383(7) no C15 C20 1.386(6) no C15 C16 1.395(7) no C16 C17 1.386(7) no C17 C18 1.382(8) no C18 C19 1.353(8) no C19 C20 1.393(7) no C21 C22 1.447(6) no C22 C23 1.382(7) no C22 C27 1.388(7) no C23 C24 1.391(6) no C24 C25 1.386(7) no C24 C40 1.505(7) no C25 C26 1.384(7) no C26 C27 1.384(7) no C28 C33 1.379(6) no C28 C29 1.379(7) no C29 C30 1.376(7) no C30 C31 1.382(8) no C31 C32 1.372(8) no C32 C33 1.387(7) no C34 C35 1.387(6) no C34 C39 1.387(6) no C35 C36 1.398(7) no C36 C37 1.363(7) no C37 C38 1.381(8) no C38 C39 1.396(7) no 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_publ_flag O1 Rh1 Rh2 O3 -75.69(8) no O1 Rh1 Rh2 O4 102.59(8) no O1 Rh1 Rh2 N4 14.04(8) no O1 Rh1 Rh2 N5 -166.52(8) no O2 Rh1 Rh2 O3 104.11(8) no O2 Rh1 Rh2 O4 -77.62(8) no O2 Rh1 Rh2 N4 -166.17(8) no O2 Rh1 Rh2 N5 13.28(8) no N1 Rh1 Rh2 O3 12.55(11) no N1 Rh1 Rh2 O4 -169.17(11) no N1 Rh1 Rh2 N4 102.28(11) no N1 Rh1 Rh2 N5 -78.28(11) no N2 Rh1 Rh2 O3 -165.59(11) no N2 Rh1 Rh2 O4 12.69(11) no N2 Rh1 Rh2 N4 -75.86(11) no N2 Rh1 Rh2 N5 103.59(11) no