# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2117 data_General _audit_creation_date 'Wed Aug 11 16:06:41 1999' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ data_1 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C39 H46 F6 N O9 P2 Rh ' _chemical_formula_moiety '?' _chemical_formula_weight 951.64 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 15.299(7) _cell_length_b 14.826(7) _cell_length_c 19.505(9) _cell_angle_alpha 90 _cell_angle_beta 106.78(3) _cell_angle_gamma 90 _cell_volume 4235(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.5 _cell_measurement_theta_max 14.0 _cell_measurement_temperature 299.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.492 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.557 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.894 _exptl_absorpt_correction_T_max 0.998 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 8089 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 1.0365 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.0365 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 1.10 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -4.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7733 _reflns_number_gt 4458 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0653 _refine_ls_wR_factor_ref 0.1797 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 7707 _refine_ls_number_parameters 523 _refine_ls_goodness_of_fit_ref 1.620 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.04500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 1.3719 _refine_diff_density_max 1.73 _refine_diff_density_min -1.18 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh Rh 0.20040(3) 0.17833(3) 0.22569(3) 0.0402(1) Uani 1.00 d . . . P(1) P 0.1883(1) 0.02386(10) 0.21390(9) 0.0387(4) Uani 1.00 d . . . P(2) P 0.3491(1) 0.1343(1) 0.8732(1) 0.0613(6) Uani 1.00 d . . . F(1) F 0.3039(4) 0.2197(4) 0.8926(4) 0.160(2) Uani 1.00 d . . . F(2) F 0.2905(3) 0.0704(4) 0.9075(3) 0.127(2) Uani 1.00 d . . . F(3) F 0.2708(3) 0.1266(3) 0.7999(3) 0.103(2) Uani 1.00 d . . . F(4) F 0.4101(4) 0.1917(3) 0.8372(3) 0.116(2) Uani 1.00 d . . . F(5) F 0.4265(3) 0.1377(4) 0.9463(3) 0.119(2) Uani 1.00 d . . . F(6) F 0.3952(3) 0.0470(3) 0.8512(3) 0.096(2) Uani 1.00 d . . . O(1) O 0.1746(3) -0.0484(3) 0.0615(2) 0.060(1) Uani 1.00 d . . . O(2) O 0.0128(3) -0.0015(3) 0.2289(3) 0.061(1) Uani 1.00 d . . . O(3) O 0.2572(3) 0.1619(3) 0.1401(2) 0.045(1) Uani 1.00 d . . . O(4) O 0.3447(3) -0.1298(3) 0.2310(2) 0.052(1) Uani 1.00 d . . . O(5) O 0.7165(5) -0.1131(4) 0.4804(4) 0.131(3) Uani 1.00 d . . . O(6) O 0.7722(4) -0.0755(6) 0.3953(5) 0.146(3) Uani 1.00 d . . . O(7) O 0.5488(5) 0.1870(4) 0.4868(3) 0.118(2) Uani 1.00 d . . . O(8) O 1.0114(10) 0.2276(8) 0.5583(6) 0.303(6) Uani 1.00 d . . . O(9) O 0.9757(7) 0.0983(9) 0.4847(6) 0.340(6) Uani 1.00 d . . . N(1) N 0.7109(5) -0.0787(5) 0.4222(4) 0.091(2) Uani 1.00 d . . . C(1) C 0.1190(4) 0.3004(4) 0.1750(4) 0.049(2) Uani 1.00 d . . . C(2) C 0.0623(4) 0.2471(4) 0.2017(3) 0.048(2) Uani 1.00 d . . . C(3) C 0.1048(4) 0.2348(4) 0.2780(3) 0.052(2) Uani 1.00 d . . . C(4) C 0.1861(5) 0.2868(4) 0.2996(4) 0.056(2) Uani 1.00 d . . . C(5) C 0.1978(4) 0.3250(4) 0.2356(4) 0.055(2) Uani 1.00 d . . . C(6) C 0.1062(5) 0.3275(5) 0.0995(4) 0.069(2) Uani 1.00 d . . . C(7) C -0.0305(5) 0.2132(5) 0.1612(4) 0.071(2) Uani 1.00 d . . . C(8) C 0.0605(5) 0.1904(5) 0.3270(4) 0.082(3) Uani 1.00 d . . . C(9) C 0.2454(6) 0.3020(5) 0.3716(4) 0.086(3) Uani 1.00 d . . . C(10) C 0.2736(5) 0.3878(5) 0.2292(5) 0.085(3) Uani 1.00 d . . . C(11) C 0.0946(4) -0.0283(4) 0.1459(3) 0.042(2) Uani 1.00 d . . . C(12) C 0.0966(4) -0.0617(4) 0.0796(4) 0.049(2) Uani 1.00 d . . . C(13) C 0.0210(5) -0.1078(5) 0.0355(4) 0.069(2) Uani 1.00 d . . . C(14) C -0.0546(5) -0.1183(5) 0.0581(4) 0.075(3) Uani 1.00 d . . . C(15) C -0.0614(4) -0.0837(5) 0.1209(5) 0.068(2) Uani 1.00 d . . . C(16) C 0.0131(4) -0.0389(4) 0.1656(4) 0.050(2) Uani 1.00 d . . . C(17) C 0.1846(5) -0.0926(6) -0.0024(4) 0.074(3) Uani 1.00 d . . . C(18) C -0.0340(5) -0.0477(5) 0.2709(5) 0.082(3) Uani 1.00 d . . . C(19) C 0.1980(4) -0.0493(4) 0.2902(3) 0.045(2) Uani 1.00 d . . . C(20) C 0.1831(4) -0.1422(4) 0.2799(3) 0.049(2) Uani 1.00 d . . . C(21) C 0.1866(6) -0.1980(5) 0.3366(4) 0.072(2) Uani 1.00 d . . . C(22) C 0.2062(7) -0.1675(6) 0.4039(4) 0.095(3) Uani 1.00 d . . . C(23) C 0.2202(7) -0.0746(6) 0.4156(4) 0.092(3) Uani 1.00 d . . . C(24) C 0.2159(5) -0.0169(4) 0.3582(4) 0.057(2) Uani 1.00 d . . . C(25) C 0.3056(4) 0.0192(4) 0.1941(3) 0.039(2) Uani 1.00 d . . . C(26) C 0.3001(4) 0.0898(4) 0.1376(3) 0.041(2) Uani 1.00 d . . . C(27) C 0.3454(5) 0.0759(4) 0.0846(4) 0.054(2) Uani 1.00 d . . . C(28) C 0.3867(5) -0.0045(5) 0.0819(3) 0.059(2) Uani 1.00 d . . . C(29) C 0.3860(4) -0.0782(4) 0.1282(4) 0.057(2) Uani 1.00 d . . . C(30) C 0.3455(4) -0.0689(4) 0.1791(3) 0.040(2) Uani 1.00 d . . . C(31) C 0.3911(5) -0.2143(5) 0.2308(5) 0.078(3) Uani 1.00 d . . . C(32) C 0.3217(4) 0.1333(4) 0.2874(3) 0.047(2) Uani 1.00 d . . . C(33) C 0.3625(4) 0.0628(4) 0.2664(3) 0.039(2) Uani 1.00 d . . . C(34) C 0.4534(4) 0.0273(4) 0.3058(3) 0.043(2) Uani 1.00 d . . . C(35) C 0.5229(4) 0.0180(4) 0.2733(3) 0.053(2) Uani 1.00 d . . . C(36) C 0.6076(5) -0.0157(5) 0.3125(4) 0.060(2) Uani 1.00 d . . . C(37) C 0.6214(5) -0.0398(4) 0.3799(4) 0.066(2) Uani 1.00 d . . . C(38) C 0.5529(6) -0.0336(6) 0.4153(4) 0.087(3) Uani 1.00 d . . . C(39) C 0.4689(5) 0.0012(6) 0.3756(4) 0.070(2) Uani 1.00 d . . . H(1) H 0.1531 0.3656 0.0928 0.0802 Uiso 1.00 calc . . . H(2) H 0.1026 0.2753 0.0680 0.0802 Uiso 1.00 calc . . . H(3) H 0.0481 0.3599 0.0783 0.0802 Uiso 1.00 calc . . . H(4) H -0.0707 0.2631 0.1389 0.0845 Uiso 1.00 calc . . . H(5) H -0.0252 0.1771 0.1195 0.0845 Uiso 1.00 calc . . . H(6) H -0.0584 0.1784 0.1875 0.0845 Uiso 1.00 calc . . . H(7) H 0.0458 0.2328 0.3581 0.0935 Uiso 1.00 calc . . . H(8) H 0.0070 0.1600 0.3002 0.0935 Uiso 1.00 calc . . . H(9) H 0.1020 0.1466 0.3554 0.0935 Uiso 1.00 calc . . . H(10) H 0.2304 0.2724 0.4068 0.0942 Uiso 1.00 calc . . . H(11) H 0.3082 0.2844 0.3713 0.0942 Uiso 1.00 calc . . . H(12) H 0.2505 0.3669 0.3808 0.0942 Uiso 1.00 calc . . . H(13) H 0.3191 0.3961 0.2739 0.1082 Uiso 1.00 calc . . . H(14) H 0.3041 0.3631 0.1959 0.1082 Uiso 1.00 calc . . . H(15) H 0.2510 0.4463 0.2110 0.1082 Uiso 1.00 calc . . . H(16) H 0.0253 -0.1337 -0.0111 0.0793 Uiso 1.00 calc . . . H(17) H -0.1107 -0.1439 0.0259 0.0940 Uiso 1.00 calc . . . H(18) H -0.1164 -0.0922 0.1367 0.0743 Uiso 1.00 calc . . . H(19) H 0.1782 -0.1598 0.0024 0.0924 Uiso 1.00 calc . . . H(20) H 0.1350 -0.0777 -0.0446 0.0924 Uiso 1.00 calc . . . H(21) H 0.2400 -0.0831 -0.0114 0.0924 Uiso 1.00 calc . . . H(22) H -0.0273 -0.0179 0.3148 0.1015 Uiso 1.00 calc . . . H(23) H -0.0960 -0.0546 0.2455 0.1015 Uiso 1.00 calc . . . H(24) H -0.0075 -0.1080 0.2817 0.1015 Uiso 1.00 calc . . . H(25) H 0.1682 -0.1660 0.2326 0.0558 Uiso 1.00 calc . . . H(26) H 0.1783 -0.2620 0.3288 0.0864 Uiso 1.00 calc . . . H(27) H 0.2085 -0.2189 0.4466 0.1284 Uiso 1.00 calc . . . H(28) H 0.2391 -0.0508 0.4647 0.1036 Uiso 1.00 calc . . . H(29) H 0.2249 0.0469 0.3664 0.0629 Uiso 1.00 calc . . . H(30) H 0.3467 0.1251 0.0506 0.0659 Uiso 1.00 calc . . . H(31) H 0.4151 -0.0132 0.0438 0.0729 Uiso 1.00 calc . . . H(32) H 0.4172 -0.1347 0.1262 0.0680 Uiso 1.00 calc . . . H(33) H 0.3831 -0.2517 0.2700 0.0867 Uiso 1.00 calc . . . H(34) H 0.3618 -0.2468 0.1873 0.0867 Uiso 1.00 calc . . . H(35) H 0.4520 -0.2064 0.2360 0.0867 Uiso 1.00 calc . . . H(36) H 0.3499 0.1609 0.3336 0.0537 Uiso 1.00 calc . . . H(37) H 0.5119 0.0315 0.2220 0.0623 Uiso 1.00 calc . . . H(38) H 0.6559 -0.0238 0.2883 0.0700 Uiso 1.00 calc . . . H(39) H 0.5656 -0.0545 0.4644 0.1082 Uiso 1.00 calc . . . H(40) H 0.4219 0.0111 0.3999 0.0848 Uiso 1.00 calc . . . H(41) H 0.5697 0.1663 0.4762 0.0733 Uiso 1.00 calc . . . H(42) H 0.4992 0.2341 0.5018 0.0733 Uiso 1.00 calc . . . H(43) H 0.9835 0.2279 0.5852 0.0733 Uiso 1.00 calc . . . H(44) H 1.0378 0.1587 0.5631 0.0733 Uiso 1.00 calc . . . H(45) H 1.0146 0.0633 0.4676 0.0733 Uiso 1.00 calc . . . H(46) H 0.9681 0.1125 0.4546 0.0733 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh 0.0361(2) 0.0267(2) 0.0582(3) 0.0007(2) 0.0143(2) -0.0037(3) P(1) 0.0342(8) 0.0267(7) 0.055(1) -0.0016(7) 0.0120(7) -0.0031(7) P(2) 0.0457(10) 0.059(1) 0.079(1) 0.0032(9) 0.0180(10) 0.002(1) F(1) 0.091(4) 0.146(5) 0.225(6) 0.039(4) 0.015(4) -0.104(4) F(2) 0.086(3) 0.178(6) 0.131(4) -0.030(4) 0.052(3) 0.021(4) F(3) 0.079(3) 0.099(4) 0.111(4) 0.015(3) -0.004(3) -0.010(3) F(4) 0.101(4) 0.092(4) 0.161(4) -0.006(3) 0.046(3) 0.047(3) F(5) 0.077(3) 0.184(6) 0.082(3) -0.016(4) 0.002(3) 0.009(4) F(6) 0.082(3) 0.077(3) 0.129(4) 0.022(3) 0.030(3) 0.007(3) O(1) 0.054(3) 0.067(3) 0.054(3) -0.007(3) 0.010(2) -0.009(2) O(2) 0.047(2) 0.048(3) 0.093(3) -0.003(2) 0.031(2) 0.004(2) O(3) 0.049(2) 0.036(2) 0.055(2) 0.003(2) 0.022(2) 0.001(2) O(4) 0.048(2) 0.032(2) 0.075(3) 0.009(2) 0.015(2) 0.001(2) O(5) 0.117(5) 0.092(5) 0.132(6) 0.025(4) -0.047(5) 0.003(4) O(6) 0.058(4) 0.168(7) 0.189(7) 0.051(4) -0.003(5) -0.005(6) O(7) 0.162(6) 0.111(5) 0.080(4) -0.057(4) 0.032(4) 0.036(3) O(8) 0.38(2) 0.164(9) 0.27(1) 0.09(1) -0.06(1) -0.007(9) O(9) 0.224(8) 0.49(2) 0.399(10) 0.189(9) 0.231(6) 0.311(9) N(1) 0.072(5) 0.067(4) 0.096(5) 0.018(4) -0.038(4) -0.025(4) C(1) 0.048(4) 0.033(3) 0.066(4) 0.012(3) 0.016(3) -0.002(3) C(2) 0.042(3) 0.033(3) 0.071(4) 0.008(3) 0.018(3) -0.009(3) C(3) 0.055(4) 0.044(4) 0.067(4) 0.009(3) 0.030(3) -0.013(3) C(4) 0.061(4) 0.035(3) 0.072(4) 0.012(3) 0.021(4) -0.014(3) C(5) 0.049(3) 0.027(3) 0.087(5) 0.008(3) 0.018(3) -0.011(4) C(6) 0.073(5) 0.044(4) 0.093(5) 0.010(4) 0.025(4) 0.014(4) C(7) 0.043(4) 0.058(4) 0.106(6) 0.000(4) 0.013(4) -0.005(4) C(8) 0.096(5) 0.073(5) 0.099(5) 0.005(5) 0.065(4) -0.004(5) C(9) 0.093(6) 0.068(5) 0.091(6) 0.018(5) 0.019(5) -0.032(4) C(10) 0.051(4) 0.042(4) 0.162(8) -0.004(4) 0.031(5) -0.004(5) C(11) 0.031(3) 0.025(3) 0.059(4) -0.005(3) -0.001(3) 0.005(3) C(12) 0.044(4) 0.034(3) 0.061(4) 0.001(3) 0.003(3) 0.000(3) C(13) 0.056(4) 0.066(5) 0.072(5) -0.009(4) -0.005(4) -0.006(4) C(14) 0.053(5) 0.064(5) 0.087(6) -0.016(4) -0.011(4) -0.009(4) C(15) 0.033(3) 0.054(4) 0.111(6) -0.013(3) 0.010(4) 0.011(4) C(16) 0.041(3) 0.039(3) 0.070(4) 0.002(3) 0.013(3) 0.005(3) C(17) 0.072(5) 0.088(6) 0.060(5) -0.006(5) 0.016(4) -0.016(4) C(18) 0.080(5) 0.060(5) 0.123(6) -0.010(4) 0.056(4) 0.008(5) C(19) 0.043(3) 0.039(3) 0.053(4) -0.002(3) 0.013(3) -0.001(3) C(20) 0.057(4) 0.035(3) 0.056(4) 0.001(3) 0.018(3) 0.007(3) C(21) 0.095(6) 0.048(4) 0.074(5) -0.009(4) 0.028(4) 0.014(4) C(22) 0.136(8) 0.070(6) 0.077(5) -0.017(6) 0.030(5) 0.017(5) C(23) 0.127(7) 0.101(7) 0.055(5) -0.025(6) 0.038(5) -0.011(5) C(24) 0.071(4) 0.046(4) 0.059(4) -0.005(4) 0.023(4) -0.001(3) C(25) 0.035(3) 0.027(3) 0.055(4) 0.004(3) 0.015(3) -0.006(3) C(26) 0.033(3) 0.037(3) 0.054(4) -0.006(3) 0.015(3) -0.003(3) C(27) 0.055(4) 0.051(4) 0.059(4) -0.003(3) 0.023(3) -0.009(3) C(28) 0.062(4) 0.065(5) 0.055(4) -0.001(4) 0.025(3) -0.008(4) C(29) 0.042(4) 0.051(4) 0.078(5) 0.006(3) 0.019(3) -0.019(4) C(30) 0.027(3) 0.030(3) 0.058(4) 0.002(3) 0.003(3) -0.008(3) C(31) 0.064(5) 0.042(4) 0.131(7) 0.013(4) 0.032(5) 0.009(4) C(32) 0.038(3) 0.034(3) 0.063(4) 0.000(3) 0.007(3) -0.004(3) C(33) 0.036(3) 0.036(3) 0.042(3) -0.003(3) 0.006(3) -0.003(3) C(34) 0.036(3) 0.031(3) 0.055(4) 0.001(3) 0.003(3) -0.005(3) C(35) 0.044(4) 0.053(4) 0.061(4) 0.003(3) 0.014(3) 0.007(3) C(36) 0.042(4) 0.069(5) 0.063(5) 0.010(4) 0.003(3) 0.003(4) C(37) 0.038(4) 0.038(4) 0.102(6) 0.007(3) -0.013(4) -0.012(4) C(38) 0.083(6) 0.096(6) 0.057(5) 0.020(5) -0.021(5) -0.004(5) C(39) 0.047(4) 0.083(5) 0.078(5) 0.008(4) 0.015(4) -0.004(4) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh P(1) 2.304(2) . . yes Rh O(3) 2.106(4) . . yes Rh C(1) 2.257(6) . . yes Rh C(2) 2.269(6) . . yes Rh C(3) 2.177(6) . . yes Rh C(4) 2.213(6) . . yes Rh C(5) 2.185(6) . . yes Rh C(32) 2.013(6) . . yes P(1) C(11) 1.820(6) . . yes P(1) C(19) 1.812(6) . . yes P(1) C(25) 1.943(6) . . yes P(2) F(1) 1.542(6) . . yes P(2) F(2) 1.580(6) . . yes P(2) F(3) 1.582(5) . . yes P(2) F(4) 1.570(5) . . yes P(2) F(5) 1.569(5) . . yes P(2) F(6) 1.590(5) . . yes O(1) C(12) 1.352(8) . . yes O(1) C(17) 1.455(9) . . yes O(2) C(16) 1.354(8) . . yes O(2) C(18) 1.411(9) . . yes O(3) C(26) 1.263(7) . . yes O(4) C(30) 1.359(7) . . yes O(4) C(31) 1.440(8) . . yes O(5) N(1) 1.224(10) . . yes O(6) N(1) 1.20(1) . . yes N(1) C(37) 1.495(9) . . yes C(1) C(2) 1.381(9) . . yes C(1) C(5) 1.470(9) . . yes C(1) C(6) 1.484(10) . . yes C(2) C(3) 1.453(8) . . yes C(2) C(7) 1.498(9) . . yes C(3) C(4) 1.420(9) . . yes C(3) C(8) 1.477(10) . . yes C(4) C(5) 1.429(10) . . yes C(4) C(9) 1.453(10) . . yes C(5) C(10) 1.520(10) . . yes C(11) C(12) 1.394(9) . . yes C(11) C(16) 1.417(9) . . yes C(12) C(13) 1.404(9) . . yes C(13) C(14) 1.36(1) . . yes C(14) C(15) 1.36(1) . . yes C(15) C(16) 1.387(9) . . yes C(19) C(20) 1.402(8) . . yes C(19) C(24) 1.362(8) . . yes C(20) C(21) 1.369(9) . . yes C(21) C(22) 1.34(1) . . yes C(22) C(23) 1.40(1) . . yes C(23) C(24) 1.39(1) . . yes C(25) C(26) 1.505(8) . . yes C(25) C(30) 1.506(8) . . yes C(25) C(33) 1.567(8) . . yes C(26) C(27) 1.416(9) . . yes C(27) C(28) 1.357(9) . . yes C(28) C(29) 1.420(9) . . yes C(29) C(30) 1.320(9) . . yes C(32) C(33) 1.340(8) . . yes C(33) C(34) 1.478(8) . . yes C(34) C(35) 1.393(9) . . yes C(34) C(39) 1.370(9) . . yes C(35) C(36) 1.393(9) . . yes C(36) C(37) 1.319(10) . . yes C(37) C(38) 1.42(1) . . yes C(38) C(39) 1.39(1) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Rh O(3) 81.1(1) . 1_555 1_555 yes P(1) Rh C(1) 137.3(2) . 1_555 1_555 yes P(1) Rh C(2) 112.5(2) . 1_555 1_555 yes P(1) Rh C(3) 112.5(2) . 1_555 1_555 yes P(1) Rh C(4) 140.1(2) . 1_555 1_555 yes P(1) Rh C(5) 174.5(2) . 1_555 1_555 yes P(1) Rh C(32) 76.3(2) . 1_555 1_555 yes O(3) Rh C(1) 92.7(2) . 1_555 1_555 yes O(3) Rh C(2) 117.4(2) . 1_555 1_555 yes O(3) Rh C(3) 154.4(2) . 1_555 1_555 yes O(3) Rh C(4) 137.9(2) . 1_555 1_555 yes O(3) Rh C(5) 102.0(2) . 1_555 1_555 yes O(3) Rh C(32) 85.2(2) . 1_555 1_555 yes C(1) Rh C(2) 35.5(2) . 1_555 1_555 yes C(1) Rh C(3) 62.4(2) . 1_555 1_555 yes C(1) Rh C(4) 63.7(2) . 1_555 1_555 yes C(1) Rh C(5) 38.6(2) . 1_555 1_555 yes C(1) Rh C(32) 145.6(2) . 1_555 1_555 yes C(2) Rh C(3) 38.1(2) . 1_555 1_555 yes C(2) Rh C(4) 63.0(2) . 1_555 1_555 yes C(2) Rh C(5) 62.0(2) . 1_555 1_555 yes C(2) Rh C(32) 156.2(3) . 1_555 1_555 yes C(3) Rh C(4) 37.7(2) . 1_555 1_555 yes C(3) Rh C(5) 62.9(3) . 1_555 1_555 yes C(3) Rh C(32) 118.4(3) . 1_555 1_555 yes C(4) Rh C(5) 37.9(2) . 1_555 1_555 yes C(4) Rh C(32) 95.7(2) . 1_555 1_555 yes C(5) Rh C(32) 108.4(2) . 1_555 1_555 yes Rh P(1) C(11) 121.3(2) . 1_555 1_555 yes Rh P(1) C(19) 121.8(2) . 1_555 1_555 yes Rh P(1) C(25) 90.2(2) . 1_555 1_555 yes C(11) P(1) C(19) 101.8(3) . 1_555 1_555 yes C(11) P(1) C(25) 114.7(3) . 1_555 1_555 yes C(19) P(1) C(25) 106.3(3) . 1_555 1_555 yes F(1) P(2) F(2) 92.2(4) . 1_555 1_555 yes F(1) P(2) F(3) 90.2(3) . 1_555 1_555 yes F(1) P(2) F(4) 91.8(4) . 1_555 1_555 yes F(1) P(2) F(5) 91.4(3) . 1_555 1_555 yes F(1) P(2) F(6) 178.6(4) . 1_555 1_555 yes F(2) P(2) F(3) 87.9(3) . 1_555 1_555 yes F(2) P(2) F(4) 176.0(3) . 1_555 1_555 yes F(2) P(2) F(5) 90.4(3) . 1_555 1_555 yes F(2) P(2) F(6) 88.6(3) . 1_555 1_555 yes F(3) P(2) F(4) 91.6(3) . 1_555 1_555 yes F(3) P(2) F(5) 177.7(3) . 1_555 1_555 yes F(3) P(2) F(6) 88.7(3) . 1_555 1_555 yes F(4) P(2) F(5) 89.9(3) . 1_555 1_555 yes F(4) P(2) F(6) 87.4(3) . 1_555 1_555 yes F(5) P(2) F(6) 89.7(3) . 1_555 1_555 yes C(12) O(1) C(17) 118.5(5) . 1_555 1_555 yes C(16) O(2) C(18) 117.8(5) . 1_555 1_555 yes Rh O(3) C(26) 117.9(4) . 1_555 1_555 yes C(30) O(4) C(31) 117.7(5) . 1_555 1_555 yes O(5) N(1) O(6) 124.6(8) . 1_555 1_555 yes O(5) N(1) C(37) 118.7(8) . 1_555 1_555 yes O(6) N(1) C(37) 116.7(8) . 1_555 1_555 yes Rh C(1) C(2) 72.7(3) . 1_555 1_555 yes Rh C(1) C(5) 68.1(3) . 1_555 1_555 yes Rh C(1) C(6) 123.4(5) . 1_555 1_555 yes C(2) C(1) C(5) 107.3(6) . 1_555 1_555 yes C(2) C(1) C(6) 127.7(6) . 1_555 1_555 yes C(5) C(1) C(6) 125.0(6) . 1_555 1_555 yes Rh C(2) C(1) 71.7(4) . 1_555 1_555 yes Rh C(2) C(3) 67.5(3) . 1_555 1_555 yes Rh C(2) C(7) 130.0(4) . 1_555 1_555 yes C(1) C(2) C(3) 108.3(6) . 1_555 1_555 yes C(1) C(2) C(7) 126.5(6) . 1_555 1_555 yes C(3) C(2) C(7) 125.0(6) . 1_555 1_555 yes Rh C(3) C(2) 74.4(4) . 1_555 1_555 yes Rh C(3) C(4) 72.5(4) . 1_555 1_555 yes Rh C(3) C(8) 128.9(5) . 1_555 1_555 yes C(2) C(3) C(4) 109.3(6) . 1_555 1_555 yes C(2) C(3) C(8) 124.4(6) . 1_555 1_555 yes C(4) C(3) C(8) 125.2(6) . 1_555 1_555 yes Rh C(4) C(3) 69.8(4) . 1_555 1_555 yes Rh C(4) C(5) 70.0(4) . 1_555 1_555 yes Rh C(4) C(9) 126.2(5) . 1_555 1_555 yes C(3) C(4) C(5) 106.0(6) . 1_555 1_555 yes C(3) C(4) C(9) 128.4(7) . 1_555 1_555 yes C(5) C(4) C(9) 125.7(7) . 1_555 1_555 yes Rh C(5) C(1) 73.3(3) . 1_555 1_555 yes Rh C(5) C(4) 72.1(4) . 1_555 1_555 yes Rh C(5) C(10) 124.6(5) . 1_555 1_555 yes C(1) C(5) C(4) 108.9(6) . 1_555 1_555 yes C(1) C(5) C(10) 123.6(7) . 1_555 1_555 yes C(4) C(5) C(10) 127.3(6) . 1_555 1_555 yes P(1) C(11) C(12) 127.2(5) . 1_555 1_555 yes P(1) C(11) C(16) 114.8(5) . 1_555 1_555 yes C(12) C(11) C(16) 118.0(5) . 1_555 1_555 yes O(1) C(12) C(11) 116.6(5) . 1_555 1_555 yes O(1) C(12) C(13) 122.9(6) . 1_555 1_555 yes C(11) C(12) C(13) 120.5(7) . 1_555 1_555 yes C(12) C(13) C(14) 119.0(7) . 1_555 1_555 yes C(13) C(14) C(15) 122.8(7) . 1_555 1_555 yes C(14) C(15) C(16) 119.0(7) . 1_555 1_555 yes O(2) C(16) C(11) 115.9(5) . 1_555 1_555 yes O(2) C(16) C(15) 123.5(6) . 1_555 1_555 yes C(11) C(16) C(15) 120.7(7) . 1_555 1_555 yes P(1) C(19) C(20) 120.0(5) . 1_555 1_555 yes P(1) C(19) C(24) 122.3(5) . 1_555 1_555 yes C(20) C(19) C(24) 117.7(6) . 1_555 1_555 yes C(19) C(20) C(21) 120.7(6) . 1_555 1_555 yes C(20) C(21) C(22) 122.3(7) . 1_555 1_555 yes C(21) C(22) C(23) 118.1(7) . 1_555 1_555 yes C(22) C(23) C(24) 120.1(7) . 1_555 1_555 yes C(19) C(24) C(23) 121.0(7) . 1_555 1_555 yes P(1) C(25) C(26) 105.1(4) . 1_555 1_555 yes P(1) C(25) C(30) 121.3(4) . 1_555 1_555 yes P(1) C(25) C(33) 96.4(4) . 1_555 1_555 yes C(26) C(25) C(30) 113.6(5) . 1_555 1_555 yes C(26) C(25) C(33) 105.8(4) . 1_555 1_555 yes C(30) C(25) C(33) 112.5(5) . 1_555 1_555 yes O(3) C(26) C(25) 118.7(5) . 1_555 1_555 yes O(3) C(26) C(27) 121.4(6) . 1_555 1_555 yes C(25) C(26) C(27) 119.9(5) . 1_555 1_555 yes C(26) C(27) C(28) 119.2(6) . 1_555 1_555 yes C(27) C(28) C(29) 124.2(6) . 1_555 1_555 yes C(28) C(29) C(30) 119.3(6) . 1_555 1_555 yes O(4) C(30) C(25) 109.9(5) . 1_555 1_555 yes O(4) C(30) C(29) 126.7(6) . 1_555 1_555 yes C(25) C(30) C(29) 122.8(6) . 1_555 1_555 yes Rh C(32) C(33) 120.4(4) . 1_555 1_555 yes C(25) C(33) C(32) 114.2(5) . 1_555 1_555 yes C(25) C(33) C(34) 121.0(5) . 1_555 1_555 yes C(32) C(33) C(34) 124.7(5) . 1_555 1_555 yes C(33) C(34) C(35) 121.8(6) . 1_555 1_555 yes C(33) C(34) C(39) 119.0(6) . 1_555 1_555 yes C(35) C(34) C(39) 119.2(6) . 1_555 1_555 yes C(34) C(35) C(36) 119.8(6) . 1_555 1_555 yes C(35) C(36) C(37) 120.0(7) . 1_555 1_555 yes N(1) C(37) C(36) 120.9(8) . 1_555 1_555 yes N(1) C(37) C(38) 116.4(7) . 1_555 1_555 yes C(36) C(37) C(38) 122.7(6) . 1_555 1_555 yes C(37) C(38) C(39) 116.6(7) . 1_555 1_555 yes C(34) C(39) C(38) 121.6(7) . 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rh P(1) C(11) C(12) 99.3(5) 1_555 1_555 1_555 1_555 yes Rh P(1) C(11) C(16) -83.9(5) 1_555 1_555 1_555 1_555 yes Rh P(1) C(19) C(20) 175.0(4) 1_555 1_555 1_555 1_555 yes Rh P(1) C(19) C(24) -2.3(7) 1_555 1_555 1_555 1_555 yes Rh P(1) C(25) C(26) -49.0(4) 1_555 1_555 1_555 1_555 yes Rh P(1) C(25) C(30) -179.5(4) 1_555 1_555 1_555 1_555 yes Rh P(1) C(25) C(33) 59.3(3) 1_555 1_555 1_555 1_555 yes Rh O(3) C(26) C(25) 1.9(6) 1_555 1_555 1_555 1_555 yes Rh O(3) C(26) C(27) -175.8(4) 1_555 1_555 1_555 1_555 yes Rh C(1) C(2) C(3) 57.8(4) 1_555 1_555 1_555 1_555 yes Rh C(1) C(2) C(7) -126.7(7) 1_555 1_555 1_555 1_555 yes Rh C(1) C(5) C(4) -63.8(4) 1_555 1_555 1_555 1_555 yes Rh C(1) C(5) C(10) 120.8(6) 1_555 1_555 1_555 1_555 yes Rh C(2) C(1) C(5) -59.6(4) 1_555 1_555 1_555 1_555 yes Rh C(2) C(1) C(6) 119.2(6) 1_555 1_555 1_555 1_555 yes Rh C(2) C(3) C(4) 64.6(4) 1_555 1_555 1_555 1_555 yes Rh C(2) C(3) C(8) -126.8(7) 1_555 1_555 1_555 1_555 yes Rh C(3) C(2) C(1) -60.4(4) 1_555 1_555 1_555 1_555 yes Rh C(3) C(2) C(7) 124.0(6) 1_555 1_555 1_555 1_555 yes Rh C(3) C(4) C(5) 61.0(4) 1_555 1_555 1_555 1_555 yes Rh C(3) C(4) C(9) -120.8(7) 1_555 1_555 1_555 1_555 yes Rh C(4) C(3) C(2) -65.8(4) 1_555 1_555 1_555 1_555 yes Rh C(4) C(3) C(8) 125.7(7) 1_555 1_555 1_555 1_555 yes Rh C(4) C(5) C(1) 64.6(4) 1_555 1_555 1_555 1_555 yes Rh C(4) C(5) C(10) -120.3(7) 1_555 1_555 1_555 1_555 yes Rh C(5) C(1) C(2) 62.6(4) 1_555 1_555 1_555 1_555 yes Rh C(5) C(1) C(6) -116.2(6) 1_555 1_555 1_555 1_555 yes Rh C(5) C(4) C(3) -60.9(4) 1_555 1_555 1_555 1_555 yes Rh C(5) C(4) C(9) 120.9(7) 1_555 1_555 1_555 1_555 yes Rh C(32) C(33) C(25) -2.7(8) 1_555 1_555 1_555 1_555 yes Rh C(32) C(33) C(34) 176.7(5) 1_555 1_555 1_555 1_555 yes P(1) Rh O(3) C(26) -31.5(4) 1_555 1_555 1_555 1_555 yes P(1) Rh C(1) C(2) 56.8(5) 1_555 1_555 1_555 1_555 yes P(1) Rh C(1) C(5) 174.3(3) 1_555 1_555 1_555 1_555 yes P(1) Rh C(1) C(6) -67.3(6) 1_555 1_555 1_555 1_555 yes P(1) Rh C(2) C(1) -142.1(3) 1_555 1_555 1_555 1_555 yes P(1) Rh C(2) C(3) 98.3(3) 1_555 1_555 1_555 1_555 yes P(1) Rh C(2) C(7) -19.3(7) 1_555 1_555 1_555 1_555 yes P(1) Rh C(3) C(2) -98.2(3) 1_555 1_555 1_555 1_555 yes P(1) Rh C(3) C(4) 145.2(3) 1_555 1_555 1_555 1_555 yes P(1) Rh C(3) C(8) 23.8(7) 1_555 1_555 1_555 1_555 yes P(1) Rh C(4) C(3) -55.3(5) 1_555 1_555 1_555 1_555 yes P(1) Rh C(4) C(5) -171.8(3) 1_555 1_555 1_555 1_555 yes P(1) Rh C(4) C(9) 68.1(8) 1_555 1_555 1_555 1_555 yes P(1) Rh C(5) C(1) -44(2) 1_555 1_555 1_555 1_555 yes P(1) Rh C(5) C(4) 72(2) 1_555 1_555 1_555 1_555 yes P(1) Rh C(5) C(10) -164(1) 1_555 1_555 1_555 1_555 yes P(1) Rh C(32) C(33) 38.6(5) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(12) O(1) -5.0(8) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(12) C(13) 174.0(5) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(16) O(2) 6.0(7) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(16) C(15) -175.2(5) 1_555 1_555 1_555 1_555 yes P(1) C(19) C(20) C(21) -177.4(6) 1_555 1_555 1_555 1_555 yes P(1) C(19) C(24) C(23) 178.0(6) 1_555 1_555 1_555 1_555 yes P(1) C(25) C(26) O(3) 36.1(6) 1_555 1_555 1_555 1_555 yes P(1) C(25) C(26) C(27) -146.1(5) 1_555 1_555 1_555 1_555 yes P(1) C(25) C(30) O(4) -50.8(6) 1_555 1_555 1_555 1_555 yes P(1) C(25) C(30) C(29) 137.8(5) 1_555 1_555 1_555 1_555 yes P(1) C(25) C(33) C(32) -42.1(6) 1_555 1_555 1_555 1_555 yes P(1) C(25) C(33) C(34) 138.4(5) 1_555 1_555 1_555 1_555 yes O(1) C(12) C(11) C(16) 178.3(5) 1_555 1_555 1_555 1_555 yes O(1) C(12) C(13) C(14) 179.8(7) 1_555 1_555 1_555 1_555 yes O(2) C(16) C(11) C(12) -176.9(5) 1_555 1_555 1_555 1_555 yes O(2) C(16) C(15) C(14) 179.4(7) 1_555 1_555 1_555 1_555 yes O(3) Rh P(1) C(11) -81.2(3) 1_555 1_555 1_555 1_555 yes O(3) Rh P(1) C(19) 147.5(3) 1_555 1_555 1_555 1_555 yes O(3) Rh P(1) C(25) 38.2(2) 1_555 1_555 1_555 1_555 yes O(3) Rh C(1) C(2) 136.7(4) 1_555 1_555 1_555 1_555 yes O(3) Rh C(1) C(5) -105.9(4) 1_555 1_555 1_555 1_555 yes O(3) Rh C(1) C(6) 12.5(5) 1_555 1_555 1_555 1_555 yes O(3) Rh C(2) C(1) -50.6(4) 1_555 1_555 1_555 1_555 yes O(3) Rh C(2) C(3) -170.2(3) 1_555 1_555 1_555 1_555 yes O(3) Rh C(2) C(7) 72.2(7) 1_555 1_555 1_555 1_555 yes O(3) Rh C(3) C(2) 20.5(7) 1_555 1_555 1_555 1_555 yes O(3) Rh C(3) C(4) -96.1(6) 1_555 1_555 1_555 1_555 yes O(3) Rh C(3) C(8) 142.4(5) 1_555 1_555 1_555 1_555 yes O(3) Rh C(4) C(3) 140.2(4) 1_555 1_555 1_555 1_555 yes O(3) Rh C(4) C(5) 23.7(5) 1_555 1_555 1_555 1_555 yes O(3) Rh C(4) C(9) -96.4(7) 1_555 1_555 1_555 1_555 yes O(3) Rh C(5) C(1) 79.1(4) 1_555 1_555 1_555 1_555 yes O(3) Rh C(5) C(4) -164.0(4) 1_555 1_555 1_555 1_555 yes O(3) Rh C(5) C(10) -40.5(7) 1_555 1_555 1_555 1_555 yes O(3) Rh C(32) C(33) -43.4(5) 1_555 1_555 1_555 1_555 yes O(3) C(26) C(25) C(30) 171.0(5) 1_555 1_555 1_555 1_555 yes O(3) C(26) C(25) C(33) -65.2(6) 1_555 1_555 1_555 1_555 yes O(3) C(26) C(27) C(28) -176.7(6) 1_555 1_555 1_555 1_555 yes O(4) C(30) C(25) C(26) -177.6(4) 1_555 1_555 1_555 1_555 yes O(4) C(30) C(25) C(33) 62.3(6) 1_555 1_555 1_555 1_555 yes O(4) C(30) C(29) C(28) -174.5(6) 1_555 1_555 1_555 1_555 yes O(5) N(1) C(37) C(36) -168.7(7) 1_555 1_555 1_555 1_555 yes O(5) N(1) C(37) C(38) 9(1) 1_555 1_555 1_555 1_555 yes O(6) N(1) C(37) C(36) 9(1) 1_555 1_555 1_555 1_555 yes O(6) N(1) C(37) C(38) -172.5(8) 1_555 1_555 1_555 1_555 yes N(1) C(37) C(36) C(35) 178.2(6) 1_555 1_555 1_555 1_555 yes N(1) C(37) C(38) C(39) -179.0(7) 1_555 1_555 1_555 1_555 yes C(1) Rh P(1) C(11) 3.1(4) 1_555 1_555 1_555 1_555 yes C(1) Rh P(1) C(19) -128.1(3) 1_555 1_555 1_555 1_555 yes C(1) Rh P(1) C(25) 122.5(3) 1_555 1_555 1_555 1_555 yes C(1) Rh O(3) C(26) -169.0(4) 1_555 1_555 1_555 1_555 yes C(1) Rh C(2) C(3) -119.6(5) 1_555 1_555 1_555 1_555 yes C(1) Rh C(2) C(7) 122.8(8) 1_555 1_555 1_555 1_555 yes C(1) Rh C(3) C(2) 34.8(3) 1_555 1_555 1_555 1_555 yes C(1) Rh C(3) C(4) -81.9(4) 1_555 1_555 1_555 1_555 yes C(1) Rh C(3) C(8) 156.7(7) 1_555 1_555 1_555 1_555 yes C(1) Rh C(4) C(3) 78.1(4) 1_555 1_555 1_555 1_555 yes C(1) Rh C(4) C(5) -38.4(4) 1_555 1_555 1_555 1_555 yes C(1) Rh C(4) C(9) -158.5(8) 1_555 1_555 1_555 1_555 yes C(1) Rh C(5) C(4) 116.9(6) 1_555 1_555 1_555 1_555 yes C(1) Rh C(5) C(10) -119.7(8) 1_555 1_555 1_555 1_555 yes C(1) Rh C(32) C(33) -131.1(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) Rh C(3) 119.6(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) Rh C(4) 81.8(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Rh C(5) 38.8(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Rh C(32) 110.1(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 4.2(7) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(8) 172.8(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) Rh C(2) -35.7(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) Rh C(3) -78.9(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) Rh C(4) -116.9(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) Rh C(32) 168.0(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) 3.7(7) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(9) -174.6(6) 1_555 1_555 1_555 1_555 yes C(2) Rh P(1) C(11) 34.9(3) 1_555 1_555 1_555 1_555 yes C(2) Rh P(1) C(19) -96.4(3) 1_555 1_555 1_555 1_555 yes C(2) Rh P(1) C(25) 154.3(2) 1_555 1_555 1_555 1_555 yes C(2) Rh O(3) C(26) -142.3(4) 1_555 1_555 1_555 1_555 yes C(2) Rh C(1) C(5) 117.4(6) 1_555 1_555 1_555 1_555 yes C(2) Rh C(1) C(6) -124.2(7) 1_555 1_555 1_555 1_555 yes C(2) Rh C(3) C(4) -116.6(5) 1_555 1_555 1_555 1_555 yes C(2) Rh C(3) C(8) 121.9(8) 1_555 1_555 1_555 1_555 yes C(2) Rh C(4) C(3) 38.2(4) 1_555 1_555 1_555 1_555 yes C(2) Rh C(4) C(5) -78.3(4) 1_555 1_555 1_555 1_555 yes C(2) Rh C(4) C(9) 161.6(8) 1_555 1_555 1_555 1_555 yes C(2) Rh C(5) C(4) 81.2(4) 1_555 1_555 1_555 1_555 yes C(2) Rh C(5) C(10) -155.4(7) 1_555 1_555 1_555 1_555 yes C(2) Rh C(32) C(33) 153.7(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) Rh C(3) -37.2(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Rh C(4) -79.7(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Rh C(5) -117.4(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) Rh C(32) -137.9(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) -1.2(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(10) -176.6(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) Rh C(4) 116.6(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) Rh C(5) 78.5(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) Rh C(32) 175.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -4.8(7) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(9) 173.4(6) 1_555 1_555 1_555 1_555 yes C(3) Rh P(1) C(11) 76.2(3) 1_555 1_555 1_555 1_555 yes C(3) Rh P(1) C(19) -55.0(3) 1_555 1_555 1_555 1_555 yes C(3) Rh P(1) C(25) -164.4(2) 1_555 1_555 1_555 1_555 yes C(3) Rh O(3) C(26) -156.4(5) 1_555 1_555 1_555 1_555 yes C(3) Rh C(1) C(5) 80.2(4) 1_555 1_555 1_555 1_555 yes C(3) Rh C(1) C(6) -161.4(6) 1_555 1_555 1_555 1_555 yes C(3) Rh C(2) C(7) -117.6(8) 1_555 1_555 1_555 1_555 yes C(3) Rh C(4) C(5) -116.5(6) 1_555 1_555 1_555 1_555 yes C(3) Rh C(4) C(9) 123.4(9) 1_555 1_555 1_555 1_555 yes C(3) Rh C(5) C(4) 38.0(4) 1_555 1_555 1_555 1_555 yes C(3) Rh C(5) C(10) 161.4(7) 1_555 1_555 1_555 1_555 yes C(3) Rh C(32) C(33) 147.1(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) Rh C(4) -37.9(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Rh C(5) -80.8(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Rh C(32) -9.5(8) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) -1.8(7) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 177.0(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) Rh C(5) 116.5(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) Rh C(32) -130.7(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(10) 178.9(6) 1_555 1_555 1_555 1_555 yes C(4) Rh P(1) C(11) 109.2(4) 1_555 1_555 1_555 1_555 yes C(4) Rh P(1) C(19) -22.0(4) 1_555 1_555 1_555 1_555 yes C(4) Rh P(1) C(25) -131.4(3) 1_555 1_555 1_555 1_555 yes C(4) Rh O(3) C(26) 138.5(4) 1_555 1_555 1_555 1_555 yes C(4) Rh C(1) C(5) 37.7(4) 1_555 1_555 1_555 1_555 yes C(4) Rh C(1) C(6) 156.1(6) 1_555 1_555 1_555 1_555 yes C(4) Rh C(2) C(7) -155.5(7) 1_555 1_555 1_555 1_555 yes C(4) Rh C(3) C(8) -121.4(8) 1_555 1_555 1_555 1_555 yes C(4) Rh C(5) C(10) 123.4(8) 1_555 1_555 1_555 1_555 yes C(4) Rh C(32) C(33) 178.9(5) 1_555 1_555 1_555 1_555 yes C(4) C(3) Rh C(5) -38.2(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) Rh C(32) 59.0(5) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(7) -171.4(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) Rh C(32) -75.1(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(6) 180.0(6) 1_555 1_555 1_555 1_555 yes C(5) Rh P(1) C(11) 43(2) 1_555 1_555 1_555 1_555 yes C(5) Rh P(1) C(19) -87(2) 1_555 1_555 1_555 1_555 yes C(5) Rh P(1) C(25) 162(2) 1_555 1_555 1_555 1_555 yes C(5) Rh O(3) C(26) 153.2(4) 1_555 1_555 1_555 1_555 yes C(5) Rh C(1) C(6) 118.4(7) 1_555 1_555 1_555 1_555 yes C(5) Rh C(2) C(7) 161.6(7) 1_555 1_555 1_555 1_555 yes C(5) Rh C(3) C(8) -159.6(7) 1_555 1_555 1_555 1_555 yes C(5) Rh C(4) C(9) -120.1(8) 1_555 1_555 1_555 1_555 yes C(5) Rh C(32) C(33) -144.5(5) 1_555 1_555 1_555 1_555 yes C(5) C(1) Rh C(32) -20.5(6) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(7) 173.8(6) 1_555 1_555 1_555 1_555 yes C(5) C(4) Rh C(32) 112.8(4) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) -173.3(6) 1_555 1_555 1_555 1_555 yes C(6) C(1) Rh C(32) 97.9(6) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) C(7) -7(1) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(5) C(10) 4.6(10) 1_555 1_555 1_555 1_555 yes C(7) C(2) Rh C(32) -127.1(7) 1_555 1_555 1_555 1_555 yes C(7) C(2) C(3) C(8) -2(1) 1_555 1_555 1_555 1_555 yes C(8) C(3) Rh C(32) -62.4(7) 1_555 1_555 1_555 1_555 yes C(8) C(3) C(4) C(9) 4(1) 1_555 1_555 1_555 1_555 yes C(9) C(4) Rh C(32) -7.4(7) 1_555 1_555 1_555 1_555 yes C(9) C(4) C(5) C(10) 0(1) 1_555 1_555 1_555 1_555 yes C(10) C(5) Rh C(32) 48.3(7) 1_555 1_555 1_555 1_555 yes C(11) P(1) Rh C(32) -168.4(3) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(19) C(20) 36.1(6) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(19) C(24) -141.2(6) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(25) C(26) 75.9(4) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(25) C(30) -54.6(5) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(25) C(33) -175.8(3) 1_555 1_555 1_555 1_555 yes C(11) C(12) O(1) C(17) 171.6(6) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 0(1) 1_555 1_555 1_555 1_555 yes C(11) C(16) O(2) C(18) -143.8(6) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) 0(1) 1_555 1_555 1_555 1_555 yes C(12) C(11) P(1) C(19) -121.5(6) 1_555 1_555 1_555 1_555 yes C(12) C(11) P(1) C(25) -7.2(6) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) 1.9(9) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 1(1) 1_555 1_555 1_555 1_555 yes C(13) C(12) O(1) C(17) -7.4(9) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) -2.7(9) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -2(1) 1_555 1_555 1_555 1_555 yes C(15) C(16) O(2) C(18) 37.5(9) 1_555 1_555 1_555 1_555 yes C(16) C(11) P(1) C(19) 55.3(5) 1_555 1_555 1_555 1_555 yes C(16) C(11) P(1) C(25) 169.6(4) 1_555 1_555 1_555 1_555 yes C(19) P(1) Rh C(32) 60.4(3) 1_555 1_555 1_555 1_555 yes C(19) P(1) C(25) C(26) -172.4(4) 1_555 1_555 1_555 1_555 yes C(19) P(1) C(25) C(30) 57.1(5) 1_555 1_555 1_555 1_555 yes C(19) P(1) C(25) C(33) -64.1(4) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) -1(1) 1_555 1_555 1_555 1_555 yes C(19) C(24) C(23) C(22) 0(1) 1_555 1_555 1_555 1_555 yes C(20) C(19) P(1) C(25) -84.3(6) 1_555 1_555 1_555 1_555 yes C(20) C(19) C(24) C(23) 0(1) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 2(1) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(19) C(24) 0(1) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) -1(1) 1_555 1_555 1_555 1_555 yes C(24) C(19) P(1) C(25) 98.4(6) 1_555 1_555 1_555 1_555 yes C(25) P(1) Rh C(32) -49.0(3) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) 5.6(9) 1_555 1_555 1_555 1_555 yes C(25) C(30) O(4) C(31) -172.0(5) 1_555 1_555 1_555 1_555 yes C(25) C(30) C(29) C(28) -4.6(9) 1_555 1_555 1_555 1_555 yes C(25) C(33) C(34) C(35) 54.5(8) 1_555 1_555 1_555 1_555 yes C(25) C(33) C(34) C(39) -124.2(7) 1_555 1_555 1_555 1_555 yes C(26) O(3) Rh C(32) 45.4(4) 1_555 1_555 1_555 1_555 yes C(26) C(25) C(30) C(29) 11.0(8) 1_555 1_555 1_555 1_555 yes C(26) C(25) C(33) C(32) 65.6(7) 1_555 1_555 1_555 1_555 yes C(26) C(25) C(33) C(34) -113.8(6) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) 1(1) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(25) C(30) -11.3(7) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(25) C(33) 112.6(6) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) -2(1) 1_555 1_555 1_555 1_555 yes C(29) C(30) O(4) C(31) -1.0(9) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(25) C(33) -109.1(7) 1_555 1_555 1_555 1_555 yes C(30) C(25) C(33) C(32) -169.8(5) 1_555 1_555 1_555 1_555 yes C(30) C(25) C(33) C(34) 10.7(8) 1_555 1_555 1_555 1_555 yes C(32) C(33) C(34) C(35) -124.8(7) 1_555 1_555 1_555 1_555 yes C(32) C(33) C(34) C(39) 56.4(9) 1_555 1_555 1_555 1_555 yes C(33) C(34) C(35) C(36) 180.0(6) 1_555 1_555 1_555 1_555 yes C(33) C(34) C(39) C(38) 179.3(7) 1_555 1_555 1_555 1_555 yes C(34) C(35) C(36) C(37) 0(1) 1_555 1_555 1_555 1_555 yes C(34) C(39) C(38) C(37) 0(1) 1_555 1_555 1_555 1_555 yes C(35) C(34) C(39) C(38) 0(1) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(38) 0(1) 1_555 1_555 1_555 1_555 yes C(36) C(35) C(34) C(39) -1.3(10) 1_555 1_555 1_555 1_555 yes C(36) C(37) C(38) C(39) -1(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) C(31) 3.393(10) . 2_556 ? F(1) C(17) 3.485(10) . 2_556 ? F(1) O(1) 3.545(7) . 2_556 ? F(1) C(12) 3.556(9) . 2_556 ? F(1) O(4) 3.577(8) . 2_556 ? F(2) C(27) 3.312(9) . 1_556 ? F(2) C(15) 3.393(9) . 3_556 ? F(2) C(28) 3.476(8) . 1_556 ? F(3) C(31) 3.348(9) . 2_556 ? F(4) C(20) 3.382(8) . 2_556 ? F(4) C(29) 3.436(8) . 3_656 ? F(5) C(27) 3.403(9) . 1_556 ? F(5) C(6) 3.465(9) . 4_556 ? F(5) C(28) 3.569(9) . 1_556 ? F(6) C(35) 3.187(8) . 3_656 ? F(6) C(36) 3.215(9) . 3_656 ? F(6) C(28) 3.274(8) . 3_656 ? F(6) C(29) 3.288(8) . 3_656 ? F(6) C(6) 3.396(9) . 2_546 ? F(6) C(10) 3.516(9) . 2_546 ? O(1) C(14) 3.527(9) . 3_555 ? O(5) C(23) 3.42(1) . 3_656 ? O(5) C(22) 3.56(1) . 4_545 ? O(5) C(24) 3.579(10) . 3_656 ? O(7) O(9) 3.37(1) . 4_455 ? O(7) C(39) 3.50(1) . . ? O(7) C(38) 3.56(1) . . ? O(7) C(38) 3.60(1) . 3_656 ? O(9) O(9) 3.03(2) . 3_756 ? C(12) C(13) 3.501(9) . 3_555 ? C(13) C(13) 3.47(2) . 3_555 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_2 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C49 H47 F6 O6 P2 Rh ' _chemical_formula_moiety '?' _chemical_formula_weight 1010.75 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 15.534(3) _cell_length_b 19.986(3) _cell_length_c 15.757(3) _cell_angle_alpha 90 _cell_angle_beta 103.70(1) _cell_angle_gamma 90 _cell_volume 4752(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 16 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 11.7 _cell_measurement_temperature 299.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.413 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.496 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.976 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 8992 _diffrn_reflns_av_R_equivalents 0.065 _diffrn_reflns_theta_max 25.02 _diffrn_measured_fraction_theta_max 0.9980 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.9980 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 3.80 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8370 _reflns_number_gt 3298 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0644 _refine_ls_wR_factor_ref 0.1981 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 8328 _refine_ls_number_parameters 577 _refine_ls_goodness_of_fit_ref 0.975 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.07000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0995 _refine_diff_density_max 0.86 _refine_diff_density_min -0.97 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh Rh 0.12888(5) 0.06336(4) 0.24757(5) 0.0424(2) Uani 1.00 d . . . P(1) P 0.2772(2) 0.0444(1) 0.3059(2) 0.0473(8) Uani 1.00 d . . . P(2) P 0.8036(2) 0.1094(2) 0.3691(2) 0.080(1) Uani 1.00 d . . . F(1) F 0.8575(6) 0.1642(5) 0.3324(6) 0.156(4) Uani 1.00 d . . . F(2) F 0.8840(5) 0.0604(5) 0.3864(5) 0.140(3) Uani 1.00 d . . . F(3) F 0.8436(6) 0.1380(5) 0.4643(6) 0.148(4) Uani 1.00 d . . . F(4) F 0.7684(7) 0.0804(5) 0.2796(5) 0.171(4) Uani 1.00 d . . . F(5) F 0.7257(5) 0.1589(4) 0.3580(7) 0.152(4) Uani 1.00 d . . . F(6) F 0.7533(4) 0.0555(4) 0.4126(5) 0.109(3) Uani 1.00 d . . . O(1) O 0.4694(4) 0.0491(4) 0.3046(5) 0.088(3) Uani 1.00 d . . . O(2) O 0.1866(4) 0.1308(3) 0.1644(4) 0.046(2) Uani 1.00 d . . . O(3) O 0.1600(6) 0.4600(4) 0.0425(6) 0.093(3) Uani 1.00 d . . . O(4) O 0.0543(6) 0.4436(4) -0.0793(6) 0.101(3) Uani 1.00 d . . . O(5) O 0.1668(8) -0.3155(4) 0.2336(7) 0.133(5) Uani 1.00 d . . . O(6) O 0.2195(9) -0.3190(5) 0.1143(6) 0.139(5) Uani 1.00 d . . . C(1) C 0.0471(6) 0.0264(5) 0.3317(6) 0.051(3) Uani 1.00 d . . . C(2) C -0.0118(6) 0.0407(5) 0.2483(6) 0.053(3) Uani 1.00 d . . . C(3) C -0.0057(6) 0.1073(5) 0.2295(6) 0.052(3) Uani 1.00 d . . . C(4) C 0.0522(7) 0.1393(5) 0.3069(7) 0.058(4) Uani 1.00 d . . . C(5) C 0.0821(6) 0.0898(6) 0.3682(7) 0.056(3) Uani 1.00 d . . . C(6) C 0.0512(7) -0.0346(6) 0.3867(7) 0.076(4) Uani 1.00 d . . . C(7) C -0.0729(7) -0.0099(6) 0.1933(7) 0.077(4) Uani 1.00 d . . . C(8) C -0.0610(8) 0.1429(7) 0.1545(8) 0.097(5) Uani 1.00 d . . . C(9) C 0.0659(8) 0.2115(6) 0.3156(8) 0.086(5) Uani 1.00 d . . . C(10) C 0.1308(8) 0.1004(7) 0.4616(7) 0.087(4) Uani 1.00 d . . . C(11) C 0.3137(6) -0.0411(5) 0.3213(6) 0.050(3) Uani 1.00 d . . . C(12) C 0.2974(6) -0.0770(5) 0.3911(6) 0.059(3) Uani 1.00 d . . . C(13) C 0.3176(8) -0.1446(6) 0.4046(8) 0.079(4) Uani 1.00 d . . . C(14) C 0.3567(8) -0.1768(6) 0.3433(10) 0.084(5) Uani 1.00 d . . . C(15) C 0.3744(7) -0.1404(7) 0.2749(8) 0.080(5) Uani 1.00 d . . . C(16) C 0.3529(6) -0.0739(6) 0.2620(6) 0.056(3) Uani 1.00 d . . . C(17) C 0.3299(6) 0.0898(6) 0.4048(6) 0.056(3) Uani 1.00 d . . . C(18) C 0.3128(7) 0.1583(6) 0.4050(7) 0.073(4) Uani 1.00 d . . . C(19) C 0.3534(9) 0.1956(6) 0.4773(10) 0.094(5) Uani 1.00 d . . . C(20) C 0.410(1) 0.1677(8) 0.5470(10) 0.115(6) Uani 1.00 d . . . C(21) C 0.4300(9) 0.1006(8) 0.5446(8) 0.102(5) Uani 1.00 d . . . C(22) C 0.3898(7) 0.0634(6) 0.4748(7) 0.080(4) Uani 1.00 d . . . C(23) C 0.3291(6) 0.0859(5) 0.2285(6) 0.049(3) Uani 1.00 d . . . C(24) C 0.4228(6) 0.0853(5) 0.2382(7) 0.063(4) Uani 1.00 d . . . C(25) C 0.4572(7) 0.1210(6) 0.1799(8) 0.071(4) Uani 1.00 d . . . C(26) C 0.4036(8) 0.1572(5) 0.1136(8) 0.066(4) Uani 1.00 d . . . C(27) C 0.3134(6) 0.1592(5) 0.1043(6) 0.055(3) Uani 1.00 d . . . C(28) C 0.2783(6) 0.1243(5) 0.1633(6) 0.048(3) Uani 1.00 d . . . C(29) C 0.5620(8) 0.0544(10) 0.322(1) 0.180(8) Uani 1.00 d . . . C(30) C 0.1281(6) 0.1455(5) 0.0823(6) 0.045(3) Uani 1.00 d . . . C(31) C 0.0914(7) 0.0926(6) 0.0370(6) 0.052(3) Uani 1.00 d . . . C(32) C 0.1055(6) 0.0240(5) 0.0643(6) 0.055(3) Uani 1.00 d . . . C(33) C 0.1297(6) -0.0012(5) 0.1455(6) 0.050(3) Uani 1.00 d . . . C(34) C 0.1172(6) 0.2162(5) 0.0638(6) 0.047(3) Uani 1.00 d . . . C(35) C 0.1605(6) 0.2655(5) 0.1187(6) 0.053(3) Uani 1.00 d . . . C(36) C 0.1556(6) 0.3316(5) 0.0967(6) 0.052(3) Uani 1.00 d . . . C(37) C 0.1049(7) 0.3515(6) 0.0157(7) 0.056(4) Uani 1.00 d . . . C(38) C 0.0589(7) 0.3041(6) -0.0410(7) 0.061(4) Uani 1.00 d . . . C(39) C 0.0642(7) 0.2378(6) -0.0176(6) 0.060(4) Uani 1.00 d . . . C(40) C 0.1017(9) 0.4221(6) -0.0123(8) 0.069(4) Uani 1.00 d . . . C(41) C 0.164(1) 0.5281(7) 0.0204(9) 0.111(6) Uani 1.00 d . . . C(42) C 0.1446(5) -0.0748(5) 0.1502(6) 0.049(3) Uani 1.00 d . . . C(43) C 0.1263(7) -0.1130(6) 0.2179(7) 0.063(4) Uani 1.00 d . . . C(44) C 0.1391(7) -0.1817(6) 0.2232(7) 0.069(4) Uani 1.00 d . . . C(45) C 0.1718(7) -0.2157(5) 0.1612(7) 0.065(4) Uani 1.00 d . . . C(46) C 0.1905(7) -0.1780(6) 0.0929(7) 0.063(4) Uani 1.00 d . . . C(47) C 0.1784(6) -0.1098(5) 0.0879(6) 0.055(3) Uani 1.00 d . . . C(48) C 0.1893(10) -0.2890(7) 0.1657(9) 0.093(5) Uani 1.00 d . . . C(49) C 0.181(2) -0.3867(7) 0.246(1) 0.21(1) Uani 1.00 d . . . H(1) H 0.0184 -0.0290 0.4301 0.0881 Uiso 1.00 calc . . . H(2) H 0.0246 -0.0729 0.3506 0.0881 Uiso 1.00 calc . . . H(3) H 0.1103 -0.0466 0.4135 0.0881 Uiso 1.00 calc . . . H(4) H -0.1330 0.0025 0.1874 0.0890 Uiso 1.00 calc . . . H(5) H -0.0610 -0.0134 0.1368 0.0890 Uiso 1.00 calc . . . H(6) H -0.0639 -0.0534 0.2205 0.0890 Uiso 1.00 calc . . . H(7) H -0.0441 0.1888 0.1542 0.1051 Uiso 1.00 calc . . . H(8) H -0.0520 0.1232 0.1004 0.1051 Uiso 1.00 calc . . . H(9) H -0.1215 0.1396 0.1536 0.1051 Uiso 1.00 calc . . . H(10) H 0.1269 0.2226 0.3254 0.0962 Uiso 1.00 calc . . . H(11) H 0.0359 0.2347 0.2610 0.0962 Uiso 1.00 calc . . . H(12) H 0.0422 0.2298 0.3605 0.0962 Uiso 1.00 calc . . . H(13) H 0.1454 0.0590 0.4918 0.0977 Uiso 1.00 calc . . . H(14) H 0.1861 0.1245 0.4656 0.0977 Uiso 1.00 calc . . . H(15) H 0.0969 0.1266 0.4935 0.0977 Uiso 1.00 calc . . . H(16) H 0.2679 -0.0552 0.4309 0.0674 Uiso 1.00 calc . . . H(17) H 0.3078 -0.1686 0.4550 0.1009 Uiso 1.00 calc . . . H(18) H 0.3713 -0.2259 0.3483 0.0897 Uiso 1.00 calc . . . H(19) H 0.4059 -0.1620 0.2359 0.0980 Uiso 1.00 calc . . . H(20) H 0.3628 -0.0515 0.2105 0.0622 Uiso 1.00 calc . . . H(21) H 0.2714 0.1794 0.3554 0.0877 Uiso 1.00 calc . . . H(22) H 0.3387 0.2429 0.4778 0.1079 Uiso 1.00 calc . . . H(23) H 0.4344 0.1961 0.5979 0.1325 Uiso 1.00 calc . . . H(24) H 0.4717 0.0806 0.5937 0.1241 Uiso 1.00 calc . . . H(25) H 0.4057 0.0158 0.4731 0.0927 Uiso 1.00 calc . . . H(26) H 0.5210 0.1222 0.1869 0.0800 Uiso 1.00 calc . . . H(27) H 0.4302 0.1808 0.0711 0.0727 Uiso 1.00 calc . . . H(28) H 0.2752 0.1858 0.0574 0.0596 Uiso 1.00 calc . . . H(29) H 0.5914 0.0297 0.3709 0.2005 Uiso 1.00 calc . . . H(30) H 0.5847 0.0440 0.2728 0.2005 Uiso 1.00 calc . . . H(31) H 0.5795 0.1025 0.3361 0.2005 Uiso 1.00 calc . . . H(32) H 0.0486 0.0998 -0.0194 0.0645 Uiso 1.00 calc . . . H(33) H 0.0988 -0.0092 0.0178 0.0640 Uiso 1.00 calc . . . H(34) H 0.1974 0.2526 0.1762 0.0676 Uiso 1.00 calc . . . H(35) H 0.1877 0.3648 0.1382 0.0608 Uiso 1.00 calc . . . H(36) H 0.0217 0.3173 -0.0984 0.0716 Uiso 1.00 calc . . . H(37) H 0.0310 0.2043 -0.0574 0.0724 Uiso 1.00 calc . . . H(38) H 0.2111 0.5531 0.0635 0.1282 Uiso 1.00 calc . . . H(39) H 0.1827 0.5348 -0.0349 0.1282 Uiso 1.00 calc . . . H(40) H 0.1116 0.5532 0.0157 0.1282 Uiso 1.00 calc . . . H(41) H 0.1032 -0.0907 0.2636 0.0702 Uiso 1.00 calc . . . H(42) H 0.1262 -0.2070 0.2705 0.0896 Uiso 1.00 calc . . . H(43) H 0.2124 -0.2012 0.0473 0.0764 Uiso 1.00 calc . . . H(44) H 0.1954 -0.0848 0.0396 0.0679 Uiso 1.00 calc . . . H(45) H 0.1617 -0.3999 0.2956 0.2195 Uiso 1.00 calc . . . H(46) H 0.1433 -0.4084 0.1950 0.2195 Uiso 1.00 calc . . . H(47) H 0.2394 -0.3972 0.2494 0.2195 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh 0.0333(4) 0.0560(5) 0.0384(4) -0.0021(5) 0.0094(3) 0.0033(4) P(1) 0.036(1) 0.064(2) 0.040(1) -0.001(1) 0.006(1) 0.006(1) P(2) 0.054(2) 0.115(3) 0.076(2) 0.012(2) 0.025(2) 0.021(2) F(1) 0.137(7) 0.165(9) 0.195(9) 0.005(6) 0.096(7) 0.080(7) F(2) 0.084(5) 0.197(9) 0.157(7) 0.063(6) 0.065(5) 0.061(7) F(3) 0.166(9) 0.147(8) 0.122(7) 0.002(7) 0.017(6) 0.011(6) F(4) 0.23(1) 0.190(10) 0.067(5) 0.015(8) -0.017(6) -0.002(6) F(5) 0.083(5) 0.152(8) 0.24(1) 0.050(5) 0.065(6) 0.084(7) F(6) 0.074(4) 0.119(6) 0.146(6) 0.000(4) 0.047(4) 0.044(5) O(1) 0.029(4) 0.125(7) 0.102(6) -0.002(4) 0.001(4) 0.044(5) O(2) 0.037(4) 0.058(5) 0.044(4) -0.004(3) 0.010(3) 0.005(3) O(3) 0.116(7) 0.058(6) 0.107(7) -0.003(5) 0.029(6) 0.007(5) O(4) 0.142(8) 0.075(6) 0.083(6) 0.013(6) 0.019(6) 0.026(5) O(5) 0.24(1) 0.052(6) 0.132(9) 0.011(7) 0.096(9) 0.020(6) O(6) 0.26(1) 0.069(7) 0.105(8) 0.016(7) 0.086(9) -0.006(6) C(1) 0.040(6) 0.063(7) 0.059(7) 0.001(5) 0.025(5) 0.016(6) C(2) 0.028(5) 0.085(9) 0.047(6) -0.008(5) 0.011(4) 0.000(5) C(3) 0.043(6) 0.067(8) 0.051(6) -0.001(5) 0.021(5) 0.017(6) C(4) 0.058(7) 0.047(7) 0.080(8) -0.005(6) 0.037(6) -0.009(6) C(5) 0.046(6) 0.071(8) 0.058(7) 0.009(6) 0.027(5) 0.011(6) C(6) 0.084(8) 0.094(9) 0.064(7) 0.016(7) 0.044(6) 0.031(6) C(7) 0.047(6) 0.104(10) 0.079(8) -0.012(6) 0.014(6) -0.003(7) C(8) 0.065(8) 0.14(1) 0.090(9) 0.032(8) 0.028(7) 0.047(9) C(9) 0.087(9) 0.077(10) 0.107(10) 0.002(7) 0.050(8) -0.012(7) C(10) 0.074(8) 0.15(1) 0.036(6) -0.015(8) 0.017(6) -0.011(7) C(11) 0.038(5) 0.065(7) 0.043(5) -0.006(5) 0.005(4) 0.003(5) C(12) 0.048(6) 0.068(8) 0.059(6) 0.001(5) 0.008(5) 0.014(6) C(13) 0.078(8) 0.072(9) 0.077(8) -0.003(7) -0.005(7) 0.022(7) C(14) 0.072(8) 0.068(9) 0.10(1) 0.020(7) -0.001(8) -0.016(8) C(15) 0.055(7) 0.10(1) 0.078(9) 0.018(7) 0.008(7) -0.008(8) C(16) 0.049(6) 0.070(8) 0.049(6) 0.017(6) 0.010(5) 0.000(6) C(17) 0.045(6) 0.076(9) 0.041(6) 0.002(5) 0.000(5) -0.002(5) C(18) 0.060(7) 0.079(9) 0.070(8) 0.014(7) -0.003(6) -0.004(7) C(19) 0.09(1) 0.079(10) 0.10(1) 0.002(8) 0.009(9) -0.024(9) C(20) 0.12(1) 0.11(1) 0.10(1) 0.00(1) -0.021(9) -0.047(10) C(21) 0.10(1) 0.11(1) 0.069(9) 0.012(9) -0.024(8) -0.007(8) C(22) 0.078(7) 0.092(9) 0.055(7) 0.013(8) -0.015(6) -0.012(7) C(23) 0.045(5) 0.057(7) 0.045(6) -0.005(5) 0.012(5) 0.002(5) C(24) 0.043(6) 0.077(9) 0.074(7) -0.005(6) 0.024(6) 0.007(6) C(25) 0.040(6) 0.083(9) 0.089(9) -0.006(6) 0.014(6) -0.004(7) C(26) 0.071(8) 0.056(7) 0.085(8) -0.017(6) 0.048(7) -0.004(6) C(27) 0.048(6) 0.054(7) 0.067(7) -0.012(5) 0.023(5) -0.006(5) C(28) 0.041(6) 0.066(7) 0.040(6) -0.013(5) 0.016(5) -0.005(5) C(29) 0.036(7) 0.23(2) 0.25(2) 0.01(1) -0.007(10) 0.11(2) C(30) 0.046(6) 0.057(7) 0.035(5) -0.008(5) 0.017(4) 0.012(5) C(31) 0.060(6) 0.051(7) 0.041(6) -0.007(5) 0.005(5) 0.006(5) C(32) 0.057(6) 0.060(8) 0.046(6) -0.009(6) 0.009(5) -0.011(6) C(33) 0.034(5) 0.058(7) 0.055(6) -0.009(5) 0.004(5) 0.021(5) C(34) 0.046(6) 0.054(7) 0.043(6) -0.010(5) 0.013(5) 0.003(5) C(35) 0.054(6) 0.057(7) 0.050(6) -0.008(5) 0.017(5) -0.002(6) C(36) 0.047(6) 0.055(8) 0.057(7) -0.003(5) 0.019(5) 0.000(5) C(37) 0.054(6) 0.067(8) 0.059(7) 0.013(6) 0.035(6) 0.022(6) C(38) 0.060(7) 0.066(8) 0.057(7) 0.008(6) 0.013(6) 0.008(6) C(39) 0.064(7) 0.069(8) 0.047(6) -0.009(6) 0.016(5) -0.002(6) C(40) 0.092(9) 0.058(9) 0.066(8) 0.004(7) 0.038(7) -0.002(7) C(41) 0.15(1) 0.053(9) 0.14(1) 0.003(8) 0.05(1) 0.018(8) C(42) 0.034(5) 0.060(8) 0.050(6) -0.001(5) 0.002(4) 0.001(5) C(43) 0.062(7) 0.066(8) 0.061(7) 0.010(6) 0.014(6) 0.008(6) C(44) 0.085(9) 0.061(8) 0.066(8) -0.004(7) 0.029(6) 0.006(6) C(45) 0.085(8) 0.049(8) 0.052(7) -0.002(6) -0.002(6) -0.005(6) C(46) 0.067(7) 0.071(9) 0.050(7) -0.002(6) 0.015(5) -0.016(6) C(47) 0.055(7) 0.055(8) 0.056(7) -0.006(5) 0.013(5) 0.002(6) C(48) 0.14(1) 0.06(1) 0.079(10) -0.003(9) 0.036(9) 0.003(8) C(49) 0.44(4) 0.05(1) 0.18(2) 0.03(1) 0.17(2) 0.03(1) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh P(1) 2.301(2) . . yes Rh O(2) 2.212(6) . . yes Rh C(1) 2.172(8) . . yes Rh C(2) 2.234(8) . . yes Rh C(3) 2.223(9) . . yes Rh C(4) 2.264(10) . . yes Rh C(5) 2.253(9) . . yes Rh C(33) 2.07(1) . . yes P(1) C(11) 1.799(10) . . yes P(1) C(17) 1.822(10) . . yes P(1) C(23) 1.813(9) . . yes P(2) F(1) 1.569(8) . . yes P(2) F(2) 1.559(7) . . yes P(2) F(3) 1.588(9) . . yes P(2) F(4) 1.502(9) . . yes P(2) F(5) 1.540(8) . . yes P(2) F(6) 1.580(7) . . yes O(1) C(24) 1.34(1) . . yes O(1) C(29) 1.40(1) . . yes O(2) C(28) 1.436(10) . . yes O(2) C(30) 1.424(10) . . yes O(3) C(40) 1.33(1) . . yes O(3) C(41) 1.41(1) . . yes O(4) C(40) 1.21(1) . . yes O(5) C(48) 1.31(1) . . yes O(5) C(49) 1.44(2) . . yes O(6) C(48) 1.19(1) . . yes C(1) C(2) 1.44(1) . . yes C(1) C(5) 1.44(1) . . yes C(1) C(6) 1.49(1) . . yes C(2) C(3) 1.37(1) . . yes C(2) C(7) 1.51(1) . . yes C(3) C(4) 1.48(1) . . yes C(3) C(8) 1.47(1) . . yes C(4) C(5) 1.38(1) . . yes C(4) C(9) 1.46(1) . . yes C(5) C(10) 1.50(1) . . yes C(11) C(12) 1.39(1) . . yes C(11) C(16) 1.39(1) . . yes C(12) C(13) 1.39(1) . . yes C(13) C(14) 1.41(2) . . yes C(14) C(15) 1.38(2) . . yes C(15) C(16) 1.37(1) . . yes C(17) C(18) 1.40(1) . . yes C(17) C(22) 1.37(1) . . yes C(18) C(19) 1.38(2) . . yes C(19) C(20) 1.35(2) . . yes C(20) C(21) 1.38(2) . . yes C(21) C(22) 1.35(2) . . yes C(23) C(24) 1.43(1) . . yes C(23) C(28) 1.37(1) . . yes C(24) C(25) 1.37(1) . . yes C(25) C(26) 1.38(1) . . yes C(26) C(27) 1.37(1) . . yes C(27) C(28) 1.37(1) . . yes C(30) C(31) 1.33(1) . . yes C(30) C(34) 1.44(1) . . yes C(31) C(32) 1.44(1) . . yes C(32) C(33) 1.34(1) . . yes C(33) C(42) 1.49(1) . . yes C(34) C(35) 1.38(1) . . yes C(34) C(39) 1.42(1) . . yes C(35) C(36) 1.36(1) . . yes C(36) C(37) 1.39(1) . . yes C(37) C(38) 1.38(1) . . yes C(37) C(40) 1.48(1) . . yes C(38) C(39) 1.37(1) . . yes C(42) C(43) 1.39(1) . . yes C(42) C(47) 1.40(1) . . yes C(43) C(44) 1.39(1) . . yes C(44) C(45) 1.38(1) . . yes C(45) C(46) 1.40(1) . . yes C(45) C(48) 1.49(2) . . yes C(46) C(47) 1.38(1) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Rh O(2) 80.2(2) . 1_555 1_555 yes P(1) Rh C(1) 112.1(3) . 1_555 1_555 yes P(1) Rh C(2) 148.5(3) . 1_555 1_555 yes P(1) Rh C(3) 159.9(3) . 1_555 1_555 yes P(1) Rh C(4) 121.4(3) . 1_555 1_555 yes P(1) Rh C(5) 101.2(3) . 1_555 1_555 yes P(1) Rh C(33) 91.0(2) . 1_555 1_555 yes O(2) Rh C(1) 161.2(3) . 1_555 1_555 yes O(2) Rh C(2) 131.3(3) . 1_555 1_555 yes O(2) Rh C(3) 100.6(3) . 1_555 1_555 yes O(2) Rh C(4) 99.3(3) . 1_555 1_555 yes O(2) Rh C(5) 127.9(3) . 1_555 1_555 yes O(2) Rh C(33) 80.9(3) . 1_555 1_555 yes C(1) Rh C(2) 38.1(3) . 1_555 1_555 yes C(1) Rh C(3) 62.9(3) . 1_555 1_555 yes C(1) Rh C(4) 62.3(4) . 1_555 1_555 yes C(1) Rh C(5) 38.0(3) . 1_555 1_555 yes C(1) Rh C(33) 112.1(4) . 1_555 1_555 yes C(2) Rh C(3) 35.8(3) . 1_555 1_555 yes C(2) Rh C(4) 61.5(4) . 1_555 1_555 yes C(2) Rh C(5) 62.1(4) . 1_555 1_555 yes C(2) Rh C(33) 93.7(3) . 1_555 1_555 yes C(3) Rh C(4) 38.5(4) . 1_555 1_555 yes C(3) Rh C(5) 62.2(3) . 1_555 1_555 yes C(3) Rh C(33) 109.0(4) . 1_555 1_555 yes C(4) Rh C(5) 35.7(3) . 1_555 1_555 yes C(4) Rh C(33) 147.4(4) . 1_555 1_555 yes C(5) Rh C(33) 150.1(4) . 1_555 1_555 yes Rh P(1) C(11) 117.6(3) . 1_555 1_555 yes Rh P(1) C(17) 117.6(3) . 1_555 1_555 yes Rh P(1) C(23) 102.6(3) . 1_555 1_555 yes C(11) P(1) C(17) 107.2(5) . 1_555 1_555 yes C(11) P(1) C(23) 110.5(4) . 1_555 1_555 yes C(17) P(1) C(23) 99.6(4) . 1_555 1_555 yes F(1) P(2) F(2) 91.6(5) . 1_555 1_555 yes F(1) P(2) F(3) 88.5(5) . 1_555 1_555 yes F(1) P(2) F(4) 91.8(6) . 1_555 1_555 yes F(1) P(2) F(5) 89.1(5) . 1_555 1_555 yes F(1) P(2) F(6) 176.0(5) . 1_555 1_555 yes F(2) P(2) F(3) 86.8(5) . 1_555 1_555 yes F(2) P(2) F(4) 91.2(6) . 1_555 1_555 yes F(2) P(2) F(5) 176.5(6) . 1_555 1_555 yes F(2) P(2) F(6) 87.3(4) . 1_555 1_555 yes F(3) P(2) F(4) 177.9(6) . 1_555 1_555 yes F(3) P(2) F(5) 89.8(6) . 1_555 1_555 yes F(3) P(2) F(6) 87.6(5) . 1_555 1_555 yes F(4) P(2) F(5) 92.3(6) . 1_555 1_555 yes F(4) P(2) F(6) 92.1(5) . 1_555 1_555 yes F(5) P(2) F(6) 91.8(4) . 1_555 1_555 yes C(24) O(1) C(29) 116.7(10) . 1_555 1_555 yes Rh O(2) C(28) 119.7(5) . 1_555 1_555 yes Rh O(2) C(30) 113.8(5) . 1_555 1_555 yes C(28) O(2) C(30) 115.4(6) . 1_555 1_555 yes C(40) O(3) C(41) 117(1) . 1_555 1_555 yes C(48) O(5) C(49) 116(1) . 1_555 1_555 yes Rh C(1) C(2) 73.3(5) . 1_555 1_555 yes Rh C(1) C(5) 74.1(5) . 1_555 1_555 yes Rh C(1) C(6) 133.1(7) . 1_555 1_555 yes C(2) C(1) C(5) 106.7(9) . 1_555 1_555 yes C(2) C(1) C(6) 128.6(10) . 1_555 1_555 yes C(5) C(1) C(6) 121.8(9) . 1_555 1_555 yes Rh C(2) C(1) 68.6(5) . 1_555 1_555 yes Rh C(2) C(3) 71.7(5) . 1_555 1_555 yes Rh C(2) C(7) 128.0(7) . 1_555 1_555 yes C(1) C(2) C(3) 109.2(9) . 1_555 1_555 yes C(1) C(2) C(7) 124.6(10) . 1_555 1_555 yes C(3) C(2) C(7) 126.2(10) . 1_555 1_555 yes Rh C(3) C(2) 72.5(6) . 1_555 1_555 yes Rh C(3) C(4) 72.2(5) . 1_555 1_555 yes Rh C(3) C(8) 130.3(7) . 1_555 1_555 yes C(2) C(3) C(4) 107.5(9) . 1_555 1_555 yes C(2) C(3) C(8) 125(1) . 1_555 1_555 yes C(4) C(3) C(8) 125(1) . 1_555 1_555 yes Rh C(4) C(3) 69.2(5) . 1_555 1_555 yes Rh C(4) C(5) 71.7(6) . 1_555 1_555 yes Rh C(4) C(9) 128.5(7) . 1_555 1_555 yes C(3) C(4) C(5) 107.7(9) . 1_555 1_555 yes C(3) C(4) C(9) 123(1) . 1_555 1_555 yes C(5) C(4) C(9) 128(1) . 1_555 1_555 yes Rh C(5) C(1) 67.9(5) . 1_555 1_555 yes Rh C(5) C(4) 72.6(6) . 1_555 1_555 yes Rh C(5) C(10) 132.2(7) . 1_555 1_555 yes C(1) C(5) C(4) 108.5(9) . 1_555 1_555 yes C(1) C(5) C(10) 124.7(10) . 1_555 1_555 yes C(4) C(5) C(10) 126(1) . 1_555 1_555 yes P(1) C(11) C(12) 119.2(8) . 1_555 1_555 yes P(1) C(11) C(16) 122.0(8) . 1_555 1_555 yes C(12) C(11) C(16) 118.7(9) . 1_555 1_555 yes C(11) C(12) C(13) 123(1) . 1_555 1_555 yes C(12) C(13) C(14) 117(1) . 1_555 1_555 yes C(13) C(14) C(15) 119(1) . 1_555 1_555 yes C(14) C(15) C(16) 122(1) . 1_555 1_555 yes C(11) C(16) C(15) 119.0(10) . 1_555 1_555 yes P(1) C(17) C(18) 116.4(8) . 1_555 1_555 yes P(1) C(17) C(22) 125.3(9) . 1_555 1_555 yes C(18) C(17) C(22) 118.1(10) . 1_555 1_555 yes C(17) C(18) C(19) 118(1) . 1_555 1_555 yes C(18) C(19) C(20) 121(1) . 1_555 1_555 yes C(19) C(20) C(21) 119(1) . 1_555 1_555 yes C(20) C(21) C(22) 119(1) . 1_555 1_555 yes C(17) C(22) C(21) 122(1) . 1_555 1_555 yes P(1) C(23) C(24) 122.0(8) . 1_555 1_555 yes P(1) C(23) C(28) 119.5(7) . 1_555 1_555 yes C(24) C(23) C(28) 118.3(9) . 1_555 1_555 yes O(1) C(24) C(23) 115.9(9) . 1_555 1_555 yes O(1) C(24) C(25) 125.7(9) . 1_555 1_555 yes C(23) C(24) C(25) 118(1) . 1_555 1_555 yes C(24) C(25) C(26) 121.4(9) . 1_555 1_555 yes C(25) C(26) C(27) 120.9(9) . 1_555 1_555 yes C(26) C(27) C(28) 118.1(10) . 1_555 1_555 yes O(2) C(28) C(23) 115.9(8) . 1_555 1_555 yes O(2) C(28) C(27) 121.1(8) . 1_555 1_555 yes C(23) C(28) C(27) 122.8(8) . 1_555 1_555 yes O(2) C(30) C(31) 115.1(8) . 1_555 1_555 yes O(2) C(30) C(34) 113.8(8) . 1_555 1_555 yes C(31) C(30) C(34) 131.0(9) . 1_555 1_555 yes C(30) C(31) C(32) 125.7(9) . 1_555 1_555 yes C(31) C(32) C(33) 129.1(9) . 1_555 1_555 yes Rh C(33) C(32) 117.1(8) . 1_555 1_555 yes Rh C(33) C(42) 127.5(6) . 1_555 1_555 yes C(32) C(33) C(42) 115.1(9) . 1_555 1_555 yes C(30) C(34) C(35) 123.8(9) . 1_555 1_555 yes C(30) C(34) C(39) 119.7(9) . 1_555 1_555 yes C(35) C(34) C(39) 116.3(9) . 1_555 1_555 yes C(34) C(35) C(36) 123.0(9) . 1_555 1_555 yes C(35) C(36) C(37) 119.8(9) . 1_555 1_555 yes C(36) C(37) C(38) 119.5(10) . 1_555 1_555 yes C(36) C(37) C(40) 121(1) . 1_555 1_555 yes C(38) C(37) C(40) 119(1) . 1_555 1_555 yes C(37) C(38) C(39) 120.0(10) . 1_555 1_555 yes C(34) C(39) C(38) 121.5(9) . 1_555 1_555 yes O(3) C(40) O(4) 122(1) . 1_555 1_555 yes O(3) C(40) C(37) 112(1) . 1_555 1_555 yes O(4) C(40) C(37) 124(1) . 1_555 1_555 yes C(33) C(42) C(43) 121.5(9) . 1_555 1_555 yes C(33) C(42) C(47) 122.5(9) . 1_555 1_555 yes C(43) C(42) C(47) 116.0(9) . 1_555 1_555 yes C(42) C(43) C(44) 122.4(10) . 1_555 1_555 yes C(43) C(44) C(45) 121.0(10) . 1_555 1_555 yes C(44) C(45) C(46) 117.2(10) . 1_555 1_555 yes C(44) C(45) C(48) 122(1) . 1_555 1_555 yes C(46) C(45) C(48) 119(1) . 1_555 1_555 yes C(45) C(46) C(47) 121.9(10) . 1_555 1_555 yes C(42) C(47) C(46) 121.4(9) . 1_555 1_555 yes O(5) C(48) O(6) 125(1) . 1_555 1_555 yes O(5) C(48) C(45) 110(1) . 1_555 1_555 yes O(6) C(48) C(45) 124(1) . 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rh P(1) C(11) C(12) -76.7(8) 1_555 1_555 1_555 1_555 yes Rh P(1) C(11) C(16) 99.1(7) 1_555 1_555 1_555 1_555 yes Rh P(1) C(17) C(18) -47.2(9) 1_555 1_555 1_555 1_555 yes Rh P(1) C(17) C(22) 138.6(9) 1_555 1_555 1_555 1_555 yes Rh P(1) C(23) C(24) -178.4(8) 1_555 1_555 1_555 1_555 yes Rh P(1) C(23) C(28) 7.8(8) 1_555 1_555 1_555 1_555 yes Rh O(2) C(28) C(23) -13(1) 1_555 1_555 1_555 1_555 yes Rh O(2) C(28) C(27) 171.4(7) 1_555 1_555 1_555 1_555 yes Rh O(2) C(30) C(31) -51.0(9) 1_555 1_555 1_555 1_555 yes Rh O(2) C(30) C(34) 127.3(6) 1_555 1_555 1_555 1_555 yes Rh C(1) C(2) C(3) -60.4(7) 1_555 1_555 1_555 1_555 yes Rh C(1) C(2) C(7) 122.2(9) 1_555 1_555 1_555 1_555 yes Rh C(1) C(5) C(4) 61.6(7) 1_555 1_555 1_555 1_555 yes Rh C(1) C(5) C(10) -126.9(9) 1_555 1_555 1_555 1_555 yes Rh C(2) C(1) C(5) 67.0(6) 1_555 1_555 1_555 1_555 yes Rh C(2) C(1) C(6) -132(1) 1_555 1_555 1_555 1_555 yes Rh C(2) C(3) C(4) -64.2(6) 1_555 1_555 1_555 1_555 yes Rh C(2) C(3) C(8) 127(1) 1_555 1_555 1_555 1_555 yes Rh C(3) C(2) C(1) 58.5(6) 1_555 1_555 1_555 1_555 yes Rh C(3) C(2) C(7) -124.1(9) 1_555 1_555 1_555 1_555 yes Rh C(3) C(4) C(5) -61.8(7) 1_555 1_555 1_555 1_555 yes Rh C(3) C(4) C(9) 123.2(9) 1_555 1_555 1_555 1_555 yes Rh C(4) C(3) C(2) 64.4(7) 1_555 1_555 1_555 1_555 yes Rh C(4) C(3) C(8) -127.3(9) 1_555 1_555 1_555 1_555 yes Rh C(4) C(5) C(1) -58.7(6) 1_555 1_555 1_555 1_555 yes Rh C(4) C(5) C(10) 130.0(10) 1_555 1_555 1_555 1_555 yes Rh C(5) C(1) C(2) -66.5(6) 1_555 1_555 1_555 1_555 yes Rh C(5) C(1) C(6) 131.2(9) 1_555 1_555 1_555 1_555 yes Rh C(5) C(4) C(3) 60.2(6) 1_555 1_555 1_555 1_555 yes Rh C(5) C(4) C(9) -125(1) 1_555 1_555 1_555 1_555 yes Rh C(33) C(32) C(31) 10(1) 1_555 1_555 1_555 1_555 yes Rh C(33) C(42) C(43) 25(1) 1_555 1_555 1_555 1_555 yes Rh C(33) C(42) C(47) -154.0(7) 1_555 1_555 1_555 1_555 yes P(1) Rh O(2) C(28) 14.5(5) 1_555 1_555 1_555 1_555 yes P(1) Rh O(2) C(30) 156.7(6) 1_555 1_555 1_555 1_555 yes P(1) Rh C(1) C(2) -166.8(5) 1_555 1_555 1_555 1_555 yes P(1) Rh C(1) C(5) 79.7(5) 1_555 1_555 1_555 1_555 yes P(1) Rh C(1) C(6) -39(1) 1_555 1_555 1_555 1_555 yes P(1) Rh C(2) C(1) 24.0(9) 1_555 1_555 1_555 1_555 yes P(1) Rh C(2) C(3) 144.1(6) 1_555 1_555 1_555 1_555 yes P(1) Rh C(2) C(7) -93.9(10) 1_555 1_555 1_555 1_555 yes P(1) Rh C(3) C(2) -117.0(8) 1_555 1_555 1_555 1_555 yes P(1) Rh C(3) C(4) -1(1) 1_555 1_555 1_555 1_555 yes P(1) Rh C(3) C(8) 120(1) 1_555 1_555 1_555 1_555 yes P(1) Rh C(4) C(3) 179.5(4) 1_555 1_555 1_555 1_555 yes P(1) Rh C(4) C(5) -62.7(7) 1_555 1_555 1_555 1_555 yes P(1) Rh C(4) C(9) 62(1) 1_555 1_555 1_555 1_555 yes P(1) Rh C(5) C(1) -111.6(5) 1_555 1_555 1_555 1_555 yes P(1) Rh C(5) C(4) 129.3(6) 1_555 1_555 1_555 1_555 yes P(1) Rh C(5) C(10) 5(1) 1_555 1_555 1_555 1_555 yes P(1) Rh C(33) C(32) -121.3(7) 1_555 1_555 1_555 1_555 yes P(1) Rh C(33) C(42) 66.0(7) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(12) C(13) 175.4(8) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(16) C(15) -176.1(8) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(18) C(19) -177.9(9) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(22) C(21) 176(1) 1_555 1_555 1_555 1_555 yes P(1) C(23) C(24) O(1) 3(1) 1_555 1_555 1_555 1_555 yes P(1) C(23) C(24) C(25) -176.3(8) 1_555 1_555 1_555 1_555 yes P(1) C(23) C(28) O(2) 2(1) 1_555 1_555 1_555 1_555 yes P(1) C(23) C(28) C(27) 177.6(7) 1_555 1_555 1_555 1_555 yes O(1) C(24) C(23) C(28) 177.6(9) 1_555 1_555 1_555 1_555 yes O(1) C(24) C(25) C(26) -179(1) 1_555 1_555 1_555 1_555 yes O(2) Rh P(1) C(11) -131.6(4) 1_555 1_555 1_555 1_555 yes O(2) Rh P(1) C(17) 97.9(4) 1_555 1_555 1_555 1_555 yes O(2) Rh P(1) C(23) -10.2(3) 1_555 1_555 1_555 1_555 yes O(2) Rh C(1) C(2) 65(1) 1_555 1_555 1_555 1_555 yes O(2) Rh C(1) C(5) -48(1) 1_555 1_555 1_555 1_555 yes O(2) Rh C(1) C(6) -167.3(8) 1_555 1_555 1_555 1_555 yes O(2) Rh C(2) C(1) -157.1(5) 1_555 1_555 1_555 1_555 yes O(2) Rh C(2) C(3) -36.9(7) 1_555 1_555 1_555 1_555 yes O(2) Rh C(2) C(7) 85(1) 1_555 1_555 1_555 1_555 yes O(2) Rh C(3) C(2) 152.7(5) 1_555 1_555 1_555 1_555 yes O(2) Rh C(3) C(4) -91.7(6) 1_555 1_555 1_555 1_555 yes O(2) Rh C(3) C(8) 29(1) 1_555 1_555 1_555 1_555 yes O(2) Rh C(4) C(3) 95.3(5) 1_555 1_555 1_555 1_555 yes O(2) Rh C(4) C(5) -146.8(6) 1_555 1_555 1_555 1_555 yes O(2) Rh C(4) C(9) -21(1) 1_555 1_555 1_555 1_555 yes O(2) Rh C(5) C(1) 162.2(5) 1_555 1_555 1_555 1_555 yes O(2) Rh C(5) C(4) 43.2(7) 1_555 1_555 1_555 1_555 yes O(2) Rh C(5) C(10) -80(1) 1_555 1_555 1_555 1_555 yes O(2) Rh C(33) C(32) -41.4(7) 1_555 1_555 1_555 1_555 yes O(2) Rh C(33) C(42) 145.9(7) 1_555 1_555 1_555 1_555 yes O(2) C(28) C(23) C(24) -171.3(8) 1_555 1_555 1_555 1_555 yes O(2) C(28) C(27) C(26) 172.1(8) 1_555 1_555 1_555 1_555 yes O(2) C(30) C(31) C(32) 0(1) 1_555 1_555 1_555 1_555 yes O(2) C(30) C(34) C(35) 1(1) 1_555 1_555 1_555 1_555 yes O(2) C(30) C(34) C(39) 176.9(7) 1_555 1_555 1_555 1_555 yes O(3) C(40) C(37) C(36) 8(1) 1_555 1_555 1_555 1_555 yes O(3) C(40) C(37) C(38) -169.7(9) 1_555 1_555 1_555 1_555 yes O(4) C(40) O(3) C(41) 0(1) 1_555 1_555 1_555 1_555 yes O(4) C(40) C(37) C(36) -174(1) 1_555 1_555 1_555 1_555 yes O(4) C(40) C(37) C(38) 7(1) 1_555 1_555 1_555 1_555 yes O(5) C(48) C(45) C(44) 2(1) 1_555 1_555 1_555 1_555 yes O(5) C(48) C(45) C(46) -179(1) 1_555 1_555 1_555 1_555 yes O(6) C(48) O(5) C(49) 0(2) 1_555 1_555 1_555 1_555 yes O(6) C(48) C(45) C(44) -178(1) 1_555 1_555 1_555 1_555 yes O(6) C(48) C(45) C(46) 0(2) 1_555 1_555 1_555 1_555 yes C(1) Rh P(1) C(11) 63.3(5) 1_555 1_555 1_555 1_555 yes C(1) Rh P(1) C(17) -67.2(5) 1_555 1_555 1_555 1_555 yes C(1) Rh P(1) C(23) -175.2(4) 1_555 1_555 1_555 1_555 yes C(1) Rh O(2) C(28) 146.8(10) 1_555 1_555 1_555 1_555 yes C(1) Rh O(2) C(30) -70(1) 1_555 1_555 1_555 1_555 yes C(1) Rh C(2) C(3) 120.1(8) 1_555 1_555 1_555 1_555 yes C(1) Rh C(2) C(7) -117(1) 1_555 1_555 1_555 1_555 yes C(1) Rh C(3) C(2) -36.9(6) 1_555 1_555 1_555 1_555 yes C(1) Rh C(3) C(4) 78.7(6) 1_555 1_555 1_555 1_555 yes C(1) Rh C(3) C(8) -159(1) 1_555 1_555 1_555 1_555 yes C(1) Rh C(4) C(3) -80.4(6) 1_555 1_555 1_555 1_555 yes C(1) Rh C(4) C(5) 37.5(6) 1_555 1_555 1_555 1_555 yes C(1) Rh C(4) C(9) 162(1) 1_555 1_555 1_555 1_555 yes C(1) Rh C(5) C(4) -119.0(9) 1_555 1_555 1_555 1_555 yes C(1) Rh C(5) C(10) 117(1) 1_555 1_555 1_555 1_555 yes C(1) Rh C(33) C(32) 124.4(7) 1_555 1_555 1_555 1_555 yes C(1) Rh C(33) C(42) -48.4(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) Rh C(3) -120.1(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) Rh C(4) -80.4(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) Rh C(5) -39.7(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) Rh C(33) 121.9(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -5(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(8) -174.0(9) 1_555 1_555 1_555 1_555 yes C(1) C(5) Rh C(2) 39.9(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) Rh C(3) 80.6(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) Rh C(4) 119.0(9) 1_555 1_555 1_555 1_555 yes C(1) C(5) Rh C(33) 0(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) 1(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(9) 176.2(9) 1_555 1_555 1_555 1_555 yes C(2) Rh P(1) C(11) 47.6(6) 1_555 1_555 1_555 1_555 yes C(2) Rh P(1) C(17) -82.9(6) 1_555 1_555 1_555 1_555 yes C(2) Rh P(1) C(23) 169.1(6) 1_555 1_555 1_555 1_555 yes C(2) Rh O(2) C(28) -164.9(6) 1_555 1_555 1_555 1_555 yes C(2) Rh O(2) C(30) -22.7(7) 1_555 1_555 1_555 1_555 yes C(2) Rh C(1) C(5) -113.5(8) 1_555 1_555 1_555 1_555 yes C(2) Rh C(1) C(6) 127(1) 1_555 1_555 1_555 1_555 yes C(2) Rh C(3) C(4) 115.6(8) 1_555 1_555 1_555 1_555 yes C(2) Rh C(3) C(8) -122(1) 1_555 1_555 1_555 1_555 yes C(2) Rh C(4) C(3) -36.9(5) 1_555 1_555 1_555 1_555 yes C(2) Rh C(4) C(5) 80.9(6) 1_555 1_555 1_555 1_555 yes C(2) Rh C(4) C(9) -153(1) 1_555 1_555 1_555 1_555 yes C(2) Rh C(5) C(4) -79.2(6) 1_555 1_555 1_555 1_555 yes C(2) Rh C(5) C(10) 157(1) 1_555 1_555 1_555 1_555 yes C(2) Rh C(33) C(32) 89.9(8) 1_555 1_555 1_555 1_555 yes C(2) Rh C(33) C(42) -82.8(8) 1_555 1_555 1_555 1_555 yes C(2) C(1) Rh C(3) 34.7(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) Rh C(4) 78.3(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) Rh C(5) 113.5(8) 1_555 1_555 1_555 1_555 yes C(2) C(1) Rh C(33) -66.1(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) -4(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(10) 166.6(9) 1_555 1_555 1_555 1_555 yes C(2) C(3) Rh C(4) -115.6(8) 1_555 1_555 1_555 1_555 yes C(2) C(3) Rh C(5) -80.0(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) Rh C(33) 68.8(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 2(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(9) -172.4(9) 1_555 1_555 1_555 1_555 yes C(3) Rh P(1) C(11) 134.4(8) 1_555 1_555 1_555 1_555 yes C(3) Rh P(1) C(17) 3.9(8) 1_555 1_555 1_555 1_555 yes C(3) Rh P(1) C(23) -104.2(8) 1_555 1_555 1_555 1_555 yes C(3) Rh O(2) C(28) 174.1(6) 1_555 1_555 1_555 1_555 yes C(3) Rh O(2) C(30) -43.7(6) 1_555 1_555 1_555 1_555 yes C(3) Rh C(1) C(5) -78.8(6) 1_555 1_555 1_555 1_555 yes C(3) Rh C(1) C(6) 162(1) 1_555 1_555 1_555 1_555 yes C(3) Rh C(2) C(7) 122(1) 1_555 1_555 1_555 1_555 yes C(3) Rh C(4) C(5) 117.8(8) 1_555 1_555 1_555 1_555 yes C(3) Rh C(4) C(9) -116(1) 1_555 1_555 1_555 1_555 yes C(3) Rh C(5) C(4) -38.5(6) 1_555 1_555 1_555 1_555 yes C(3) Rh C(5) C(10) -161(1) 1_555 1_555 1_555 1_555 yes C(3) Rh C(33) C(32) 56.8(8) 1_555 1_555 1_555 1_555 yes C(3) Rh C(33) C(42) -116.0(7) 1_555 1_555 1_555 1_555 yes C(3) C(2) Rh C(4) 39.7(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) Rh C(5) 80.4(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) Rh C(33) -118.0(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 6(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 167.3(9) 1_555 1_555 1_555 1_555 yes C(3) C(4) Rh C(5) -117.8(8) 1_555 1_555 1_555 1_555 yes C(3) C(4) Rh C(33) 7.7(10) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(10) -169.8(9) 1_555 1_555 1_555 1_555 yes C(4) Rh P(1) C(11) 133.4(5) 1_555 1_555 1_555 1_555 yes C(4) Rh P(1) C(17) 2.9(5) 1_555 1_555 1_555 1_555 yes C(4) Rh P(1) C(23) -105.2(4) 1_555 1_555 1_555 1_555 yes C(4) Rh O(2) C(28) 135.0(6) 1_555 1_555 1_555 1_555 yes C(4) Rh O(2) C(30) -82.8(6) 1_555 1_555 1_555 1_555 yes C(4) Rh C(1) C(5) -35.2(5) 1_555 1_555 1_555 1_555 yes C(4) Rh C(1) C(6) -154(1) 1_555 1_555 1_555 1_555 yes C(4) Rh C(2) C(7) 161(1) 1_555 1_555 1_555 1_555 yes C(4) Rh C(3) C(8) 121(1) 1_555 1_555 1_555 1_555 yes C(4) Rh C(5) C(10) -123(1) 1_555 1_555 1_555 1_555 yes C(4) Rh C(33) C(32) 51(1) 1_555 1_555 1_555 1_555 yes C(4) Rh C(33) C(42) -121.0(8) 1_555 1_555 1_555 1_555 yes C(4) C(3) Rh C(5) 35.7(5) 1_555 1_555 1_555 1_555 yes C(4) C(3) Rh C(33) -175.6(6) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(7) 171.7(9) 1_555 1_555 1_555 1_555 yes C(4) C(5) Rh C(33) -118.3(8) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(6) -167.2(8) 1_555 1_555 1_555 1_555 yes C(5) Rh P(1) C(11) 101.5(5) 1_555 1_555 1_555 1_555 yes C(5) Rh P(1) C(17) -29.1(5) 1_555 1_555 1_555 1_555 yes C(5) Rh P(1) C(23) -137.1(4) 1_555 1_555 1_555 1_555 yes C(5) Rh O(2) C(28) 111.1(6) 1_555 1_555 1_555 1_555 yes C(5) Rh O(2) C(30) -106.7(6) 1_555 1_555 1_555 1_555 yes C(5) Rh C(1) C(6) -118(1) 1_555 1_555 1_555 1_555 yes C(5) Rh C(2) C(7) -157(1) 1_555 1_555 1_555 1_555 yes C(5) Rh C(3) C(8) 157(1) 1_555 1_555 1_555 1_555 yes C(5) Rh C(4) C(9) 125(1) 1_555 1_555 1_555 1_555 yes C(5) Rh C(33) C(32) 123.9(8) 1_555 1_555 1_555 1_555 yes C(5) Rh C(33) C(42) -48(1) 1_555 1_555 1_555 1_555 yes C(5) C(1) Rh C(33) -179.6(5) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(7) -170.8(8) 1_555 1_555 1_555 1_555 yes C(5) C(4) Rh C(33) 125.5(8) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) 171.0(9) 1_555 1_555 1_555 1_555 yes C(6) C(1) Rh C(33) 61(1) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) C(7) -10(1) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(5) C(10) 4(1) 1_555 1_555 1_555 1_555 yes C(7) C(2) Rh C(33) 4.0(10) 1_555 1_555 1_555 1_555 yes C(7) C(2) C(3) C(8) 3(1) 1_555 1_555 1_555 1_555 yes C(8) C(3) Rh C(33) -53(1) 1_555 1_555 1_555 1_555 yes C(8) C(3) C(4) C(9) -4(1) 1_555 1_555 1_555 1_555 yes C(9) C(4) Rh C(33) -109(1) 1_555 1_555 1_555 1_555 yes C(9) C(4) C(5) C(10) 4(1) 1_555 1_555 1_555 1_555 yes C(10) C(5) Rh C(33) 118(1) 1_555 1_555 1_555 1_555 yes C(11) P(1) Rh C(33) -51.0(4) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(18) 177.6(8) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(22) 3(1) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(23) C(24) -52.2(9) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(23) C(28) 134.1(8) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 0(1) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) 1(1) 1_555 1_555 1_555 1_555 yes C(12) C(11) P(1) C(17) 58.5(8) 1_555 1_555 1_555 1_555 yes C(12) C(11) P(1) C(23) 166.0(7) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) 0(1) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 1(1) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) 0(1) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -2(1) 1_555 1_555 1_555 1_555 yes C(16) C(11) P(1) C(17) -125.7(8) 1_555 1_555 1_555 1_555 yes C(16) C(11) P(1) C(23) -18.2(9) 1_555 1_555 1_555 1_555 yes C(17) P(1) Rh C(33) 178.4(5) 1_555 1_555 1_555 1_555 yes C(17) P(1) C(23) C(24) 60.3(9) 1_555 1_555 1_555 1_555 yes C(17) P(1) C(23) C(28) -113.5(8) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) 0(2) 1_555 1_555 1_555 1_555 yes C(17) C(22) C(21) C(20) 0(2) 1_555 1_555 1_555 1_555 yes C(18) C(17) P(1) C(23) 62.6(9) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(22) C(21) 2(1) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 2(2) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(17) C(22) -3(1) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) -3(2) 1_555 1_555 1_555 1_555 yes C(22) C(17) P(1) C(23) -111.6(10) 1_555 1_555 1_555 1_555 yes C(23) P(1) Rh C(33) 70.4(4) 1_555 1_555 1_555 1_555 yes C(23) C(24) O(1) C(29) -172(1) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) 0(1) 1_555 1_555 1_555 1_555 yes C(23) C(28) O(2) C(30) -155.2(8) 1_555 1_555 1_555 1_555 yes C(23) C(28) C(27) C(26) -2(1) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(28) C(27) 3(1) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) 0(1) 1_555 1_555 1_555 1_555 yes C(25) C(24) O(1) C(29) 7(1) 1_555 1_555 1_555 1_555 yes C(25) C(24) C(23) C(28) -2(1) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) 0(1) 1_555 1_555 1_555 1_555 yes C(27) C(28) O(2) C(30) 29(1) 1_555 1_555 1_555 1_555 yes C(28) O(2) Rh C(33) -78.1(6) 1_555 1_555 1_555 1_555 yes C(28) O(2) C(30) C(31) 92.9(9) 1_555 1_555 1_555 1_555 yes C(28) O(2) C(30) C(34) -88.8(9) 1_555 1_555 1_555 1_555 yes C(30) O(2) Rh C(33) 64.1(6) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) 25(1) 1_555 1_555 1_555 1_555 yes C(30) C(34) C(35) C(36) 173.9(9) 1_555 1_555 1_555 1_555 yes C(30) C(34) C(39) C(38) -173.7(9) 1_555 1_555 1_555 1_555 yes C(31) C(30) C(34) C(35) 179.6(10) 1_555 1_555 1_555 1_555 yes C(31) C(30) C(34) C(39) -5(1) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(42) -175.9(9) 1_555 1_555 1_555 1_555 yes C(32) C(31) C(30) C(34) -177.6(9) 1_555 1_555 1_555 1_555 yes C(32) C(33) C(42) C(43) -147.4(9) 1_555 1_555 1_555 1_555 yes C(32) C(33) C(42) C(47) 33(1) 1_555 1_555 1_555 1_555 yes C(33) C(42) C(43) C(44) 179.4(9) 1_555 1_555 1_555 1_555 yes C(33) C(42) C(47) C(46) -179.1(9) 1_555 1_555 1_555 1_555 yes C(34) C(35) C(36) C(37) 0(1) 1_555 1_555 1_555 1_555 yes C(34) C(39) C(38) C(37) 0(1) 1_555 1_555 1_555 1_555 yes C(35) C(34) C(39) C(38) 1(1) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(38) 1(1) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(40) -176.7(9) 1_555 1_555 1_555 1_555 yes C(36) C(35) C(34) C(39) -1(1) 1_555 1_555 1_555 1_555 yes C(36) C(37) C(38) C(39) 0(1) 1_555 1_555 1_555 1_555 yes C(37) C(40) O(3) C(41) 178.0(10) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(37) C(40) 177.1(9) 1_555 1_555 1_555 1_555 yes C(42) C(43) C(44) C(45) 0(1) 1_555 1_555 1_555 1_555 yes C(42) C(47) C(46) C(45) -1(1) 1_555 1_555 1_555 1_555 yes C(43) C(42) C(47) C(46) 1(1) 1_555 1_555 1_555 1_555 yes C(43) C(44) C(45) C(46) 0(1) 1_555 1_555 1_555 1_555 yes C(43) C(44) C(45) C(48) 177(1) 1_555 1_555 1_555 1_555 yes C(44) C(43) C(42) C(47) -1(1) 1_555 1_555 1_555 1_555 yes C(44) C(45) C(46) C(47) 1(1) 1_555 1_555 1_555 1_555 yes C(45) C(48) O(5) C(49) -179(1) 1_555 1_555 1_555 1_555 yes C(47) C(46) C(45) C(48) -177(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) C(3) 3.17(1) . 1_655 ? F(1) C(4) 3.18(1) . 1_655 ? F(1) C(8) 3.37(1) . 1_655 ? F(1) C(9) 3.44(1) . 1_655 ? F(2) C(1) 2.94(1) . 1_655 ? F(2) C(2) 3.03(1) . 1_655 ? F(2) C(5) 3.21(1) . 1_655 ? F(2) C(6) 3.22(1) . 1_655 ? F(2) C(3) 3.45(1) . 1_655 ? F(2) C(6) 3.52(1) . 3_656 ? F(2) C(4) 3.53(1) . 1_655 ? F(2) C(7) 3.56(1) . 1_655 ? F(3) C(6) 3.26(1) . 3_656 ? F(3) C(19) 3.33(2) . 4_555 ? F(4) C(29) 3.46(2) . . ? F(4) C(36) 3.48(1) . 4_555 ? F(4) C(7) 3.57(2) . 1_655 ? F(5) C(29) 3.23(2) . . ? F(5) C(9) 3.54(1) . 4_555 ? F(6) C(29) 2.98(1) . . ? F(6) C(12) 3.39(1) . 3_656 ? O(4) C(16) 3.53(1) . 2_555 ? O(6) C(27) 3.39(1) . 2_545 ? O(6) C(41) 3.42(2) . 1_545 ? C(26) C(41) 3.34(2) . 2_545 ? C(27) C(41) 3.34(2) . 2_545 ? C(32) C(32) 3.55(2) . 3_555 ? #------------------------------------------------------------------------------ data_3 #------------------------------------------------------------------------------ _audit_creation_date 'Sat Apr 17 15:02:24 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 811.54 _chemical_formula_analytical ? _chemical_formula_sum 'C39 H42 Cl2 O6 P Rh ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 34.835(7) _cell_length_b 9.135(8) _cell_length_c 12.305(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3915(5) _cell_formula_units_Z 4 _cell_measurement_temperature 299.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.2 _cell_measurement_theta_max 12.1 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21 ' _symmetry_Int_Tables_number 29 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y,1/2+z' '1/2-x, +y,1/2+z' '1/2+x, -y, +z' #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.377 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1672.00 _exptl_absorpt_coefficient_mu 0.655 _exptl_absorpt_correction_type '\y scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 0.998 _exptl_absorpt_correction_T_min 0.920 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 299.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 0.31 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 -5 1 1 -6 0 1 -4 1 _diffrn_reflns_number 3936 _reflns_number_total 3936 _reflns_number_observed 2074 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.00 _diffrn_reflns_av_sigmaI/netI 0.142 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.02397 _diffrn_orient_matrix_UB_12 0.05640 _diffrn_orient_matrix_UB_13 0.01568 _diffrn_orient_matrix_UB_21 -0.01321 _diffrn_orient_matrix_UB_22 -0.09263 _diffrn_orient_matrix_UB_23 0.02185 _diffrn_orient_matrix_UB_31 0.00866 _diffrn_orient_matrix_UB_32 0.01487 _diffrn_orient_matrix_UB_33 0.07669 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 156 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 168 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 24 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 4 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 8 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Rh 0 4 -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Rh 0.68929(3) 0.1857(1) -0.1989(2) 0.0397(2) Uani d . 1.00 . Cl1 0.6374(1) 0.0176(5) -0.1541(4) 0.060(1) Uani d . 1.00 . Cl2 0.7176(1) 0.1690(5) -0.0208(4) 0.057(1) Uani d . 1.00 . P 0.6514(1) 0.3712(4) -0.1239(4) 0.038(1) Uani d . 1.00 . O1 0.5797(3) -0.105(1) 0.471(1) 0.066(4) Uani d . 1.00 . O2 0.5361(4) 0.064(1) 0.4949(10) 0.071(4) Uani d . 1.00 . O3 0.5501(4) 0.067(1) -0.107(1) 0.077(4) Uani d . 1.00 . O4 0.5607(4) 0.557(1) 0.020(1) 0.085(5) Uani d . 1.00 . O5 0.6192(3) 0.451(1) 0.328(1) 0.071(4) Uani d . 1.00 . O6 0.1662(2) 0.303(1) 0.3668(9) 0.047(3) Uani d . 1.00 . C1 0.7410(4) 0.091(2) -0.275(1) 0.056(5) Uani d . 1.00 . C2 0.7091(5) 0.035(2) -0.327(1) 0.053(5) Uani d . 1.00 . C3 0.6882(5) 0.160(2) -0.369(1) 0.066(6) Uani d . 1.00 . C4 0.7085(5) 0.287(2) -0.349(1) 0.046(5) Uani d . 1.00 . C5 0.7405(4) 0.248(2) -0.287(1) 0.045(5) Uani d . 1.00 . C6 0.7711(6) 0.015(2) -0.223(2) 0.101(8) Uani d . 1.00 . C7 0.6966(6) -0.118(2) -0.336(2) 0.101(9) Uani d . 1.00 . C8 0.6541(7) 0.141(4) -0.441(2) 0.14(1) Uani d . 1.00 . C9 0.6976(6) 0.426(2) -0.393(2) 0.088(7) Uani d . 1.00 . C10 0.7735(5) 0.346(3) -0.256(2) 0.101(8) Uani d . 1.00 . C11 0.6177(4) 0.455(2) -0.219(1) 0.047(5) Uani d . 1.00 . C12 0.5955(4) 0.368(2) -0.283(1) 0.051(5) Uani d . 1.00 . C13 0.5691(5) 0.423(2) -0.357(1) 0.062(6) Uani d . 1.00 . C14 0.5682(6) 0.572(2) -0.373(2) 0.069(6) Uani d . 1.00 . C15 0.5908(6) 0.661(2) -0.310(2) 0.084(7) Uani d . 1.00 . C16 0.6174(4) 0.607(1) -0.234(1) 0.052(5) Uani d . 1.00 . C17 0.6764(4) 0.526(2) -0.060(1) 0.043(4) Uani d . 1.00 . C18 0.7127(5) 0.559(2) -0.087(2) 0.062(6) Uani d . 1.00 . C19 0.7293(6) 0.692(2) -0.048(2) 0.096(8) Uani d . 1.00 . C20 0.7082(7) 0.779(2) 0.020(2) 0.082(7) Uani d . 1.00 . C21 0.6738(5) 0.740(2) 0.053(2) 0.076(7) Uani d . 1.00 . C22 0.6565(6) 0.623(2) 0.011(2) 0.080(7) Uani d . 1.00 . C23 0.6271(4) 0.303(2) -0.005(1) 0.044(4) Uani d . 1.00 . C24 0.5898(4) 0.280(1) 0.022(1) 0.039(4) Uani d . 1.00 . C25 0.5821(4) 0.201(2) 0.127(1) 0.038(4) Uani d . 1.00 . C26 0.6080(5) 0.097(2) 0.173(2) 0.070(6) Uani d . 1.00 . C27 0.6008(5) 0.031(2) 0.271(1) 0.056(5) Uani d . 1.00 . C28 0.5694(4) 0.069(2) 0.328(1) 0.042(5) Uani d . 1.00 . C29 0.5429(4) 0.174(2) 0.286(1) 0.055(5) Uani d . 1.00 . C30 0.5486(5) 0.237(2) 0.187(2) 0.067(6) Uani d . 1.00 . C31 0.5631(5) 0.000(2) 0.440(1) 0.054(5) Uani d . 1.00 . C32 0.5267(7) -0.004(2) 0.597(1) 0.103(8) Uani d . 1.00 . C33 0.5561(4) 0.313(2) -0.043(1) 0.055(5) Uani d . 1.00 . C34 0.5381(5) 0.198(3) -0.104(1) 0.081(6) Uani d . 1.00 . C35 0.5050(7) 0.243(3) -0.157(2) 0.093(8) Uani d . 1.00 . C36 0.4900(5) 0.385(3) -0.156(2) 0.099(8) Uani d . 1.00 . C37 0.5094(5) 0.499(2) -0.094(2) 0.083(7) Uani d . 1.00 . C38 0.5408(5) 0.455(2) -0.041(1) 0.063(6) Uani d . 1.00 . C39 0.5509(7) 0.719(2) 0.021(3) 0.13(1) Uani d . 1.00 . H 0.5293 -0.0205 -0.1521 0.0779 Uiso d . 1.00 . H1 0.7695 -0.0937 -0.2228 0.1012 Uiso calc . 1.00 . H2 0.7968 0.0296 -0.2620 0.1012 Uiso calc . 1.00 . H3 0.7772 0.0410 -0.1491 0.1012 Uiso calc . 1.00 . H4 0.6716 -0.1292 -0.3005 0.0988 Uiso calc . 1.00 . H5 0.6937 -0.1452 -0.4094 0.0988 Uiso calc . 1.00 . H6 0.7140 -0.1818 -0.3005 0.0988 Uiso calc . 1.00 . H7 0.6413 0.2014 -0.4672 0.1393 Uiso calc . 1.00 . H8 0.6622 0.0597 -0.5038 0.1393 Uiso calc . 1.00 . H9 0.6355 0.0570 -0.4029 0.1393 Uiso calc . 1.00 . H10 0.7150 0.5061 -0.3682 0.0889 Uiso calc . 1.00 . H11 0.6995 0.4292 -0.4716 0.0889 Uiso calc . 1.00 . H12 0.6723 0.4591 -0.3743 0.0889 Uiso calc . 1.00 . H13 0.7929 0.3074 -0.2139 0.1288 Uiso calc . 1.00 . H14 0.7864 0.3864 -0.3239 0.1288 Uiso calc . 1.00 . H15 0.7653 0.4404 -0.2204 0.1288 Uiso calc . 1.00 . H17 0.5517 0.3521 -0.3979 0.0781 Uiso calc . 1.00 . H18 0.5508 0.6037 -0.4334 0.0888 Uiso calc . 1.00 . H19 0.5879 0.7512 -0.3246 0.1440 Uiso calc . 1.00 . H20 0.6382 0.6727 -0.2018 0.0660 Uiso calc . 1.00 . H21 0.7255 0.4923 -0.1357 0.0727 Uiso calc . 1.00 . H22 0.7554 0.7347 -0.0653 0.1356 Uiso calc . 1.00 . H23 0.7040 0.8633 0.0649 0.1779 Uiso calc . 1.00 . H24 0.6554 0.7465 0.1098 0.1257 Uiso calc . 1.00 . H25 0.6318 0.6575 -0.0363 0.1337 Uiso calc . 1.00 . H26 0.6461 0.2874 0.0548 0.0588 Uiso calc . 1.00 . H27 0.6334 0.0591 0.1280 0.0874 Uiso calc . 1.00 . H28 0.6181 -0.0484 0.2961 0.0784 Uiso calc . 1.00 . H29 0.5194 0.1945 0.3265 0.0795 Uiso calc . 1.00 . H30 0.5313 0.3160 0.1596 0.0905 Uiso calc . 1.00 . H31 0.5048 0.0330 0.6288 0.1116 Uiso calc . 1.00 . H32 0.5200 -0.1127 0.5804 0.1116 Uiso calc . 1.00 . H33 0.5477 -0.0093 0.6424 0.1116 Uiso calc . 1.00 . H34 0.4917 0.1802 -0.2009 0.1106 Uiso calc . 1.00 . H35 0.4682 0.3970 -0.1997 0.1250 Uiso calc . 1.00 . H36 0.4992 0.6015 -0.0842 0.1164 Uiso calc . 1.00 . H37 0.6145 0.4285 0.3734 0.0779 Uiso calc . 1.00 . H38 0.6115 0.5070 0.2800 0.0779 Uiso calc . 1.00 . H39 0.5971 0.2656 -0.2721 0.0702 Uiso calc . 1.00 . H40 0.1656 0.3074 0.3047 0.0779 Uiso calc . 1.00 . H41 0.1601 0.2716 0.4040 0.0779 Uiso calc . 1.00 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh 0.0417(5) 0.0428(5) 0.0347(5) -0.0005(6) 0.0020(9) -0.0038(9) Cl(1) 0.060(2) 0.053(3) 0.067(3) -0.011(2) 0.015(2) -0.002(2) Cl(2) 0.064(3) 0.065(3) 0.043(2) 0.009(2) -0.012(2) -0.003(2) P 0.038(2) 0.041(2) 0.035(2) -0.001(2) 0.003(2) 0.001(2) O(1) 0.072(8) 0.055(7) 0.072(9) 0.006(6) 0.002(7) 0.026(7) O(2) 0.099(10) 0.079(9) 0.036(7) 0.025(8) 0.010(7) 0.014(7) O(3) 0.090(9) 0.054(7) 0.088(10) -0.004(7) -0.004(8) -0.025(8) O(4) 0.09(1) 0.077(9) 0.09(1) 0.028(8) 0.008(9) 0.019(8) O(5) 0.037(5) 0.056(6) 0.12(1) -0.018(5) -0.013(7) -0.048(7) O(6) 0.017(4) 0.040(5) 0.083(8) 0.021(4) -0.004(5) -0.003(6) C(1) 0.029(9) 0.09(1) 0.05(1) 0.025(8) 0.002(8) -0.01(1) C(2) 0.06(1) 0.05(1) 0.05(1) 0.003(9) 0.002(9) -0.012(9) C(3) 0.055(10) 0.11(2) 0.029(8) -0.02(1) 0.008(9) -0.02(1) C(4) 0.065(10) 0.038(10) 0.035(9) -0.015(8) 0.022(8) 0.005(8) C(5) 0.039(9) 0.063(9) 0.035(9) -0.011(8) 0.021(8) -0.008(8) C(6) 0.09(1) 0.12(2) 0.10(2) 0.02(1) 0.03(1) -0.03(2) C(7) 0.10(2) 0.08(1) 0.12(2) 0.01(1) 0.01(2) -0.04(2) C(8) 0.09(2) 0.29(4) 0.04(1) -0.03(2) -0.01(1) -0.03(2) C(9) 0.13(2) 0.08(1) 0.05(1) -0.01(1) 0.03(1) 0.00(1) C(10) 0.07(1) 0.15(2) 0.09(2) -0.04(1) 0.02(1) -0.05(2) C(11) 0.052(9) 0.056(9) 0.03(1) -0.005(8) 0.004(8) -0.001(8) C(12) 0.041(9) 0.06(1) 0.05(1) 0.003(8) 0.001(9) 0.006(9) C(13) 0.06(1) 0.09(1) 0.037(10) 0.01(1) -0.011(9) 0.01(1) C(14) 0.07(1) 0.08(1) 0.06(1) 0.02(1) -0.01(1) 0.01(1) C(15) 0.09(1) 0.08(1) 0.08(1) -0.03(1) -0.01(1) 0.02(1) C(16) 0.060(10) 0.023(8) 0.07(1) 0.002(7) -0.023(9) 0.024(8) C(17) 0.038(8) 0.06(1) 0.031(8) 0.000(8) -0.002(7) -0.009(9) C(18) 0.06(1) 0.07(1) 0.06(1) -0.006(10) 0.000(10) -0.024(10) C(19) 0.08(1) 0.11(2) 0.09(2) -0.06(1) -0.01(1) 0.00(2) C(20) 0.13(2) 0.04(1) 0.07(1) 0.02(1) -0.01(1) -0.035(10) C(21) 0.05(1) 0.08(1) 0.10(2) -0.01(1) 0.02(1) -0.03(1) C(22) 0.08(1) 0.09(1) 0.08(1) 0.01(1) 0.00(1) -0.04(1) C(23) 0.048(9) 0.042(9) 0.041(9) 0.004(8) -0.008(8) 0.018(8) C(24) 0.061(10) 0.032(9) 0.024(8) 0.000(7) 0.016(7) 0.003(7) C(25) 0.038(8) 0.044(9) 0.033(8) -0.007(8) 0.006(7) -0.009(8) C(26) 0.06(1) 0.06(1) 0.09(2) 0.018(9) 0.02(1) 0.02(1) C(27) 0.06(1) 0.07(1) 0.03(1) 0.007(9) -0.003(8) 0.023(8) C(28) 0.033(7) 0.046(8) 0.05(1) -0.005(7) 0.012(7) -0.001(8) C(29) 0.035(7) 0.09(1) 0.04(1) -0.005(9) 0.009(8) -0.02(1) C(30) 0.07(1) 0.08(1) 0.05(1) 0.01(1) 0.01(1) 0.01(1) C(31) 0.07(1) 0.029(8) 0.06(1) -0.005(8) 0.00(1) 0.000(10) C(32) 0.15(2) 0.11(2) 0.05(1) 0.02(2) 0.06(1) 0.05(1) C(33) 0.041(8) 0.09(1) 0.031(8) 0.029(10) 0.017(7) 0.040(10) C(34) 0.043(9) 0.18(2) 0.019(8) -0.05(1) -0.004(8) 0.01(1) C(35) 0.12(2) 0.11(2) 0.05(1) -0.05(1) 0.02(1) 0.01(1) C(36) 0.05(1) 0.18(2) 0.07(1) -0.03(1) -0.02(1) 0.04(1) C(37) 0.06(1) 0.10(1) 0.10(2) 0.03(1) 0.02(1) 0.04(1) C(38) 0.041(10) 0.09(1) 0.05(1) 0.00(1) 0.006(9) 0.01(1) C(39) 0.12(2) 0.06(2) 0.22(3) 0.04(1) 0.00(2) -0.03(2) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2074 _refine_ls_number_parameters 442 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0588 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0762 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.853 _refine_ls_shift/esd_max 0.1910 _refine_ls_shift/esd_mean 0.0380 _refine_diff_density_min -0.42 _refine_diff_density_max 0.83 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh Cl(1) 2.436(4) 1_555 1_555 yes Rh Cl(2) 2.409(4) 1_555 1_555 yes Rh P 2.338(4) 1_555 1_555 yes Rh C(1) 2.21(1) 1_555 1_555 yes Rh C(2) 2.21(2) 1_555 1_555 yes Rh C(3) 2.11(2) 1_555 1_555 yes Rh C(4) 2.17(1) 1_555 1_555 yes Rh C(5) 2.16(1) 1_555 1_555 yes P C(11) 1.82(2) 1_555 1_555 yes P C(17) 1.84(2) 1_555 1_555 yes P C(23) 1.80(2) 1_555 1_555 yes O(1) C(31) 1.18(2) 1_555 1_555 yes O(2) C(31) 1.30(2) 1_555 1_555 yes O(2) C(32) 1.44(2) 1_555 1_555 yes O(3) C(34) 1.27(3) 1_555 1_555 yes O(4) C(38) 1.38(2) 1_555 1_555 yes O(4) C(39) 1.52(2) 1_555 1_555 yes C(1) C(2) 1.39(2) 1_555 1_555 yes C(1) C(5) 1.44(2) 1_555 1_555 yes C(1) C(6) 1.41(3) 1_555 1_555 yes C(2) C(3) 1.45(2) 1_555 1_555 yes C(2) C(7) 1.47(3) 1_555 1_555 yes C(3) C(4) 1.38(2) 1_555 1_555 yes C(3) C(8) 1.49(3) 1_555 1_555 yes C(4) C(5) 1.40(2) 1_555 1_555 yes C(4) C(9) 1.43(2) 1_555 1_555 yes C(5) C(10) 1.51(2) 1_555 1_555 yes C(11) C(12) 1.36(2) 1_555 1_555 yes C(11) C(16) 1.40(2) 1_555 1_555 yes C(12) C(13) 1.39(2) 1_555 1_555 yes C(13) C(14) 1.37(3) 1_555 1_555 yes C(14) C(15) 1.37(3) 1_555 1_555 yes C(15) C(16) 1.40(2) 1_555 1_555 yes C(17) C(18) 1.34(2) 1_555 1_555 yes C(17) C(22) 1.43(2) 1_555 1_555 yes C(18) C(19) 1.43(3) 1_555 1_555 yes C(19) C(20) 1.36(3) 1_555 1_555 yes C(20) C(21) 1.31(3) 1_555 1_555 yes C(21) C(22) 1.33(3) 1_555 1_555 yes C(23) C(24) 1.36(2) 1_555 1_555 yes C(24) C(25) 1.50(2) 1_555 1_555 yes C(24) C(33) 1.45(2) 1_555 1_555 yes C(25) C(26) 1.43(2) 1_555 1_555 yes C(25) C(30) 1.42(2) 1_555 1_555 yes C(26) C(27) 1.37(2) 1_555 1_555 yes C(27) C(28) 1.35(2) 1_555 1_555 yes C(28) C(29) 1.42(2) 1_555 1_555 yes C(28) C(31) 1.52(2) 1_555 1_555 yes C(29) C(30) 1.37(3) 1_555 1_555 yes C(33) C(34) 1.44(3) 1_555 1_555 yes C(33) C(38) 1.40(2) 1_555 1_555 yes C(34) C(35) 1.39(3) 1_555 1_555 yes C(35) C(36) 1.39(3) 1_555 1_555 yes C(36) C(37) 1.46(3) 1_555 1_555 yes C(37) C(38) 1.33(3) 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Rh Cl(2) 93.3(2) 1_555 1_555 1_555 yes Cl(1) Rh P 87.0(1) 1_555 1_555 1_555 yes Cl(1) Rh C(1) 117.0(5) 1_555 1_555 1_555 yes Cl(1) Rh C(2) 90.0(5) 1_555 1_555 1_555 yes Cl(1) Rh C(3) 98.1(5) 1_555 1_555 1_555 yes Cl(1) Rh C(4) 133.7(4) 1_555 1_555 1_555 yes Cl(1) Rh C(5) 153.0(4) 1_555 1_555 1_555 yes Cl(2) Rh P 85.3(2) 1_555 1_555 1_555 yes Cl(2) Rh C(1) 91.5(5) 1_555 1_555 1_555 yes Cl(2) Rh C(2) 118.9(5) 1_555 1_555 1_555 yes Cl(2) Rh C(3) 154.7(5) 1_555 1_555 1_555 yes Cl(2) Rh C(4) 132.4(4) 1_555 1_555 1_555 yes Cl(2) Rh C(5) 97.8(4) 1_555 1_555 1_555 yes P Rh C(1) 155.9(5) 1_555 1_555 1_555 yes P Rh C(2) 155.7(5) 1_555 1_555 1_555 yes P Rh C(3) 117.7(6) 1_555 1_555 1_555 yes P Rh C(4) 101.6(4) 1_555 1_555 1_555 yes P Rh C(5) 118.3(5) 1_555 1_555 1_555 yes C(1) Rh C(2) 36.6(6) 1_555 1_555 1_555 yes C(1) Rh C(3) 63.2(7) 1_555 1_555 1_555 yes C(1) Rh C(4) 63.6(6) 1_555 1_555 1_555 yes C(1) Rh C(5) 38.5(6) 1_555 1_555 1_555 yes C(2) Rh C(3) 39.0(7) 1_555 1_555 1_555 yes C(2) Rh C(4) 63.9(6) 1_555 1_555 1_555 yes C(2) Rh C(5) 63.1(6) 1_555 1_555 1_555 yes C(3) Rh C(4) 37.7(6) 1_555 1_555 1_555 yes C(3) Rh C(5) 63.0(6) 1_555 1_555 1_555 yes C(4) Rh C(5) 37.6(6) 1_555 1_555 1_555 yes Rh P C(11) 114.6(5) 1_555 1_555 1_555 yes Rh P C(17) 117.2(5) 1_555 1_555 1_555 yes Rh P C(23) 109.6(5) 1_555 1_555 1_555 yes C(11) P C(17) 104.7(7) 1_555 1_555 1_555 yes C(11) P C(23) 111.3(7) 1_555 1_555 1_555 yes C(17) P C(23) 98.2(7) 1_555 1_555 1_555 yes C(31) O(2) C(32) 115(1) 1_555 1_555 1_555 yes C(34) O(3) H 115(1) 1_555 1_555 1_555 yes C(38) O(4) C(39) 123(1) 1_555 1_555 1_555 yes H(37) O(5) H(38) 139(1) 1_555 1_555 1_555 no H(40) O(6) H(41) 143(1) 1_555 1_555 1_555 no Rh C(1) C(2) 71.7(9) 1_555 1_555 1_555 yes Rh C(1) C(5) 69.0(8) 1_555 1_555 1_555 yes Rh C(1) C(6) 127(1) 1_555 1_555 1_555 yes C(2) C(1) C(5) 107(1) 1_555 1_555 1_555 yes C(2) C(1) C(6) 128(1) 1_555 1_555 1_555 yes C(5) C(1) C(6) 123(1) 1_555 1_555 1_555 yes Rh C(2) C(1) 71.7(10) 1_555 1_555 1_555 yes Rh C(2) C(3) 66.7(9) 1_555 1_555 1_555 yes Rh C(2) C(7) 123(1) 1_555 1_555 1_555 yes C(1) C(2) C(3) 106(1) 1_555 1_555 1_555 yes C(1) C(2) C(7) 128(1) 1_555 1_555 1_555 yes C(3) C(2) C(7) 125(1) 1_555 1_555 1_555 yes Rh C(3) C(2) 74.3(10) 1_555 1_555 1_555 yes Rh C(3) C(4) 73.8(10) 1_555 1_555 1_555 yes Rh C(3) C(8) 127(1) 1_555 1_555 1_555 yes C(2) C(3) C(4) 110(1) 1_555 1_555 1_555 yes C(2) C(3) C(8) 121(2) 1_555 1_555 1_555 yes C(4) C(3) C(8) 127(2) 1_555 1_555 1_555 yes Rh C(4) C(3) 68.5(9) 1_555 1_555 1_555 yes Rh C(4) C(5) 70.8(9) 1_555 1_555 1_555 yes Rh C(4) C(9) 127(1) 1_555 1_555 1_555 yes C(3) C(4) C(5) 106(1) 1_555 1_555 1_555 yes C(3) C(4) C(9) 123(1) 1_555 1_555 1_555 yes C(5) C(4) C(9) 130(1) 1_555 1_555 1_555 yes Rh C(5) C(1) 72.4(9) 1_555 1_555 1_555 yes Rh C(5) C(4) 71.7(8) 1_555 1_555 1_555 yes Rh C(5) C(10) 130(1) 1_555 1_555 1_555 yes C(1) C(5) C(4) 108(1) 1_555 1_555 1_555 yes C(1) C(5) C(10) 123(1) 1_555 1_555 1_555 yes C(4) C(5) C(10) 126(1) 1_555 1_555 1_555 yes C(1) C(6) H(1) 116(2) 1_555 1_555 1_555 no C(1) C(6) H(2) 112(2) 1_555 1_555 1_555 no C(1) C(6) H(3) 117(1) 1_555 1_555 1_555 no H(1) C(6) H(2) 100(1) 1_555 1_555 1_555 no H(1) C(6) H(3) 104(2) 1_555 1_555 1_555 no H(2) C(6) H(3) 102(2) 1_555 1_555 1_555 no C(2) C(7) H(4) 109(1) 1_555 1_555 1_555 no C(2) C(7) H(5) 110(2) 1_555 1_555 1_555 no C(2) C(7) H(6) 111(2) 1_555 1_555 1_555 no H(4) C(7) H(5) 107(2) 1_555 1_555 1_555 no H(4) C(7) H(6) 107(2) 1_555 1_555 1_555 no H(5) C(7) H(6) 110(2) 1_555 1_555 1_555 no C(3) C(8) H(7) 128(3) 1_555 1_555 1_555 no C(3) C(8) H(8) 106(2) 1_555 1_555 1_555 no C(3) C(8) H(9) 107(1) 1_555 1_555 1_555 no H(7) C(8) H(8) 109(2) 1_555 1_555 1_555 no H(7) C(8) H(9) 109(2) 1_555 1_555 1_555 no H(8) C(8) H(9) 88(2) 1_555 1_555 1_555 no C(4) C(9) H(10) 112(1) 1_555 1_555 1_555 no C(4) C(9) H(11) 112(1) 1_555 1_555 1_555 no C(4) C(9) H(12) 115(1) 1_555 1_555 1_555 no H(10) C(9) H(11) 103(1) 1_555 1_555 1_555 no H(10) C(9) H(12) 104(1) 1_555 1_555 1_555 no H(11) C(9) H(12) 106(2) 1_555 1_555 1_555 no C(5) C(10) H(13) 118(2) 1_555 1_555 1_555 no C(5) C(10) H(14) 109(1) 1_555 1_555 1_555 no C(5) C(10) H(15) 113(1) 1_555 1_555 1_555 no H(13) C(10) H(14) 105(1) 1_555 1_555 1_555 no H(13) C(10) H(15) 107(2) 1_555 1_555 1_555 no H(14) C(10) H(15) 100(2) 1_555 1_555 1_555 no P C(11) C(12) 119(1) 1_555 1_555 1_555 yes P C(11) C(16) 120(1) 1_555 1_555 1_555 yes C(12) C(11) C(16) 119(1) 1_555 1_555 1_555 yes C(11) C(12) C(13) 123(1) 1_555 1_555 1_555 yes C(11) C(12) H(39) 117(1) 1_555 1_555 1_555 no C(13) C(12) H(39) 119(1) 1_555 1_555 1_555 no C(12) C(13) C(14) 117(1) 1_555 1_555 1_555 yes C(12) C(13) H(17) 119(1) 1_555 1_555 1_555 no C(14) C(13) H(17) 123(1) 1_555 1_555 1_555 no C(13) C(14) C(15) 119(1) 1_555 1_555 1_555 yes C(13) C(14) H(18) 113(1) 1_555 1_555 1_555 no C(15) C(14) H(18) 126(2) 1_555 1_555 1_555 no C(14) C(15) C(16) 123(1) 1_555 1_555 1_555 yes C(14) C(15) H(19) 112(2) 1_555 1_555 1_555 no C(16) C(15) H(19) 123(2) 1_555 1_555 1_555 no C(11) C(16) C(15) 116(1) 1_555 1_555 1_555 yes C(11) C(16) H(20) 121(1) 1_555 1_555 1_555 no C(15) C(16) H(20) 121(1) 1_555 1_555 1_555 no P C(17) C(18) 121(1) 1_555 1_555 1_555 yes P C(17) C(22) 120(1) 1_555 1_555 1_555 yes C(18) C(17) C(22) 118(1) 1_555 1_555 1_555 yes C(17) C(18) C(19) 119(1) 1_555 1_555 1_555 yes C(17) C(18) H(21) 116(1) 1_555 1_555 1_555 no C(19) C(18) H(21) 124(1) 1_555 1_555 1_555 no C(18) C(19) C(20) 118(1) 1_555 1_555 1_555 yes C(18) C(19) H(22) 127(2) 1_555 1_555 1_555 no C(20) C(19) H(22) 113(2) 1_555 1_555 1_555 no C(19) C(20) C(21) 121(1) 1_555 1_555 1_555 yes C(19) C(20) H(23) 154(2) 1_555 1_555 1_555 no C(21) C(20) H(23) 84(1) 1_555 1_555 1_555 no C(20) C(21) C(22) 121(1) 1_555 1_555 1_555 yes C(20) C(21) H(24) 145(2) 1_555 1_555 1_555 no C(22) C(21) H(24) 91(1) 1_555 1_555 1_555 no C(17) C(22) C(21) 120(1) 1_555 1_555 1_555 yes C(17) C(22) H(25) 103(1) 1_555 1_555 1_555 no C(21) C(22) H(25) 109(1) 1_555 1_555 1_555 no P C(23) C(24) 134(1) 1_555 1_555 1_555 yes P C(23) H(26) 109(1) 1_555 1_555 1_555 no C(24) C(23) H(26) 115(1) 1_555 1_555 1_555 no C(23) C(24) C(25) 117(1) 1_555 1_555 1_555 yes C(23) C(24) C(33) 127(1) 1_555 1_555 1_555 yes C(25) C(24) C(33) 115(1) 1_555 1_555 1_555 yes C(24) C(25) C(26) 123(1) 1_555 1_555 1_555 yes C(24) C(25) C(30) 119(1) 1_555 1_555 1_555 yes C(26) C(25) C(30) 117(1) 1_555 1_555 1_555 yes C(25) C(26) C(27) 121(1) 1_555 1_555 1_555 yes C(25) C(26) H(27) 121(1) 1_555 1_555 1_555 no C(27) C(26) H(27) 116(1) 1_555 1_555 1_555 no C(26) C(27) C(28) 119(1) 1_555 1_555 1_555 yes C(26) C(27) H(28) 119(1) 1_555 1_555 1_555 no C(28) C(27) H(28) 120(1) 1_555 1_555 1_555 no C(27) C(28) C(29) 120(1) 1_555 1_555 1_555 yes C(27) C(28) C(31) 118(1) 1_555 1_555 1_555 yes C(29) C(28) C(31) 120(1) 1_555 1_555 1_555 yes C(28) C(29) C(30) 120(1) 1_555 1_555 1_555 yes C(28) C(29) H(29) 119(1) 1_555 1_555 1_555 no C(30) C(29) H(29) 119(1) 1_555 1_555 1_555 no C(25) C(30) C(29) 119(1) 1_555 1_555 1_555 yes C(25) C(30) H(30) 119(1) 1_555 1_555 1_555 no C(29) C(30) H(30) 121(1) 1_555 1_555 1_555 no O(1) C(31) O(2) 123(1) 1_555 1_555 1_555 yes O(1) C(31) C(28) 124(1) 1_555 1_555 1_555 yes O(2) C(31) C(28) 112(1) 1_555 1_555 1_555 yes O(2) C(32) H(31) 113(1) 1_555 1_555 1_555 no O(2) C(32) H(32) 106(1) 1_555 1_555 1_555 no O(2) C(32) H(33) 111(1) 1_555 1_555 1_555 no H(31) C(32) H(32) 104(2) 1_555 1_555 1_555 no H(31) C(32) H(33) 114(2) 1_555 1_555 1_555 no H(32) C(32) H(33) 104(1) 1_555 1_555 1_555 no C(24) C(33) C(34) 118(1) 1_555 1_555 1_555 yes C(24) C(33) C(38) 119(1) 1_555 1_555 1_555 yes C(34) C(33) C(38) 121(1) 1_555 1_555 1_555 yes O(3) C(34) C(33) 124(1) 1_555 1_555 1_555 yes O(3) C(34) C(35) 122(1) 1_555 1_555 1_555 yes C(33) C(34) C(35) 112(2) 1_555 1_555 1_555 yes C(34) C(35) C(36) 125(2) 1_555 1_555 1_555 yes C(34) C(35) H(34) 120(2) 1_555 1_555 1_555 no C(36) C(35) H(34) 113(2) 1_555 1_555 1_555 no C(35) C(36) C(37) 119(1) 1_555 1_555 1_555 yes C(35) C(36) H(35) 114(2) 1_555 1_555 1_555 no C(37) C(36) H(35) 126(2) 1_555 1_555 1_555 no C(36) C(37) C(38) 114(1) 1_555 1_555 1_555 yes C(36) C(37) H(36) 124(1) 1_555 1_555 1_555 no C(38) C(37) H(36) 120(2) 1_555 1_555 1_555 no O(4) C(38) C(33) 116(1) 1_555 1_555 1_555 yes O(4) C(38) C(37) 118(1) 1_555 1_555 1_555 yes C(33) C(38) C(37) 125(1) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(2) C(5) 3.30(2) 1_555 3_655 ? Cl(2) C(1) 3.43(2) 1_555 3_655 ? Cl(2) C(4) 3.50(2) 1_555 3_655 ? O(1) C(15) 3.47(2) 1_555 1_546 ? O(1) C(14) 3.55(2) 1_555 1_546 ? O(1) C(35) 3.57(2) 1_555 2_655 ? O(1) C(8) 3.59(3) 1_555 1_556 ? O(2) O(3) 3.46(2) 1_555 2_655 ? O(3) C(39) 3.54(3) 1_555 1_545 ? O(5) O(6) 2.82(1) 1_555 4_565 ? O(5) C(30) 3.59(2) 1_555 1_555 ? C(30) C(32) 3.55(3) 1_555 2_654 ? C(31) C(35) 3.46(3) 1_555 2_655 ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ;