# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2002 data_cyclo _database_code_CSD 184131 _audit_creation_date 'Tue Jun 11 23:20:12 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _journal_coden_Cambridge 182 loop_ _publ_author_name _publ_author_address ' Shigekazu Ito' ; Department of Chemistry, Graduate School of Science, Tohoku University Aoba, Sendai 980-8578, Japan ; 'Hiroki Sugiyama' ; Department of Chemistry, Graduate School of Science, Tohoku University Aoba, Sendai 980-8578, Japan ; 'Masaaki Yoshifuji' ; Department of Chemistry, Graduate School of Science, Tohoku University Aoba, Sendai 980-8578, Japan ; _publ_contact_author_name 'Prof Masaaki Yoshifuji' _publ_contact_author_address ; Department of Chemistry Graduate School of Science, Tohoku University Aoba Sendai 980-8578 JAPAN ; _publ_contact_author_email ' yoshifj@mail.cc.tohoku.ac.jp ' _publ_contact_author_fax ' +81 22 217 6562 ' _publ_contact_author_phone '+81 22 217 6558 ' _publ_requested_journal ' Chemical Communications' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; Preparation of 2,4-bis(tri-t-butylphenyl)-1,3-diphosphacyclobutenes from 2-(2,4,6-tri-t-butylphenyl)-1-phosphaethyne and alkyllithiums ; _publ_section_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. ; #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C42 H68 P2 ' _chemical_formula_moiety 'C42 H68 P2 ' _chemical_formula_weight 634.95 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.592(2) _cell_length_b 14.861(2) _cell_length_c 10.916(2) _cell_angle_alpha 98.722(3) _cell_angle_beta 98.760(2) _cell_angle_gamma 67.629(9) _cell_volume 2004.6(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6523 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 110.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.250 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.052 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.134 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-IV Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 12670 _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.8592 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.8592 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.0 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 7888 _reflns_number_gt 4399 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1384 _refine_ls_wR_factor_ref 0.3198 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5860 _refine_ls_number_parameters 416 _refine_ls_goodness_of_fit_ref 1.914 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.10000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0095 _refine_diff_density_max 0.90 _refine_diff_density_min -0.87 _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) ; 'P' 'P' 0.102 0.094 ;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 P(1A) P 0.5944(2) 0.5406(2) 0.1771(3) 0.0402(7) Uani 0.86 d P . . P(1B) P 0.616(1) 0.534(1) 0.099(2) 0.047(4) Uani 0.14 d P . . P(2A) P 0.7895(1) 0.5326(1) 0.1641(2) 0.0327(6) Uani 0.86 d P . . P(2B) P 0.7595(9) 0.5673(8) 0.2723(9) 0.032(3) Uani 0.14 d P . . C(1) C 0.6567(5) 0.6226(5) 0.1627(6) 0.046(2) Uani 1.00 d . . . C(2) C 0.7300(5) 0.4613(5) 0.2277(7) 0.053(2) Uani 1.00 d . . . C(3) C 0.8919(5) 0.5644(5) 0.2772(6) 0.043(2) Uani 1.00 d . . . C(4) C 0.8459(7) 0.6309(6) 0.3964(7) 0.044(3) Uani 1.00 d . . . C(5) C 0.9354(7) 0.6191(8) 0.2110(8) 0.087(3) Uani 1.00 d . . . C(6) C 0.9762(6) 0.4694(6) 0.3141(8) 0.065(3) Uani 1.00 d . . . C(7) C 0.6306(5) 0.7267(4) 0.1349(5) 0.035(2) Uani 1.00 d . . . C(8) C 0.5949(5) 0.8074(5) 0.2311(5) 0.040(2) Uani 1.00 d . . . C(9) C 0.6194(5) 0.8901(4) 0.2280(6) 0.039(2) Uani 1.00 d . . . C(10) C 0.6709(5) 0.9011(5) 0.1330(6) 0.046(2) Uani 1.00 d . . . C(11) C 0.6844(5) 0.8302(5) 0.0312(6) 0.048(2) Uani 1.00 d . . . C(12) C 0.6621(5) 0.7454(5) 0.0266(5) 0.042(2) Uani 1.00 d . . . C(13) C 0.5232(6) 0.8104(5) 0.3303(6) 0.048(2) Uani 1.00 d . . . C(14) C 0.4309(9) 0.7778(8) 0.260(1) 0.111(4) Uani 1.00 d . . . C(15) C 0.4611(9) 0.9110(7) 0.378(1) 0.102(4) Uani 1.00 d . . . C(16) C 0.5785(10) 0.752(1) 0.434(1) 0.212(7) Uani 1.00 d . . . C(17) C 0.7046(6) 0.9883(5) 0.1352(8) 0.057(2) Uani 1.00 d . . . C(18) C 0.6851(8) 1.0570(6) 0.2560(9) 0.079(3) Uani 1.00 d . . . C(19) C 0.6412(6) 1.0483(5) 0.0269(8) 0.067(3) Uani 1.00 d . . . C(20) C 0.8249(7) 0.9510(7) 0.120(1) 0.086(3) Uani 1.00 d . . . C(21) C 0.6681(6) 0.6821(5) -0.1022(6) 0.051(2) Uani 1.00 d . . . C(22) C 0.626(1) 0.7503(8) -0.2053(8) 0.125(4) Uani 1.00 d . . . C(23) C 0.7821(7) 0.6184(7) -0.1273(7) 0.080(3) Uani 1.00 d . . . C(24) C 0.6007(9) 0.6213(10) -0.1187(9) 0.121(5) Uani 1.00 d . . . C(25) C 0.7916(5) 0.3533(4) 0.2416(5) 0.035(2) Uani 1.00 d . . . C(26) C 0.8548(5) 0.2866(4) 0.1493(5) 0.037(2) Uani 1.00 d . . . C(27) C 0.9454(5) 0.2098(5) 0.1882(6) 0.046(2) Uani 1.00 d . . . C(28) C 0.9762(6) 0.1900(5) 0.3109(7) 0.053(2) Uani 1.00 d . . . C(29) C 0.9013(6) 0.2433(6) 0.3935(6) 0.051(2) Uani 1.00 d . . . C(30) C 0.8090(6) 0.3219(5) 0.3643(6) 0.046(2) Uani 1.00 d . . . C(31) C 0.8287(6) 0.2880(5) 0.0061(6) 0.046(2) Uani 1.00 d . . . C(32) C 0.7142(7) 0.3518(8) -0.0328(7) 0.087(3) Uani 1.00 d . . . C(33) C 0.9069(7) 0.3175(6) -0.0504(7) 0.066(3) Uani 1.00 d . . . C(34) C 0.8425(8) 0.1830(6) -0.0513(6) 0.074(3) Uani 1.00 d . . . C(35) C 1.0855(7) 0.1122(6) 0.3496(9) 0.078(3) Uani 1.00 d . . . C(36A) C 1.173(1) 0.152(1) 0.315(1) 0.065(4) Uiso 0.59 d P . . C(36B) C 1.157(2) 0.133(2) 0.437(3) 0.096(9) Uiso 0.41 d P . . C(37A) C 1.105(1) 0.112(1) 0.497(1) 0.076(5) Uiso 0.59 d P . . C(37B) C 1.057(2) 0.012(1) 0.366(2) 0.069(6) Uiso 0.41 d P . . C(38A) C 1.096(1) 0.016(1) 0.285(2) 0.089(6) Uiso 0.59 d P . . C(38B) C 1.153(2) 0.049(2) 0.225(3) 0.102(9) Uiso 0.41 d P . . C(39) C 0.7278(6) 0.3677(6) 0.4632(6) 0.059(2) Uani 1.00 d . . . C(40) C 0.7495(8) 0.2931(9) 0.5601(8) 0.100(4) Uani 1.00 d . . . C(41) C 0.6171(7) 0.3818(7) 0.4051(8) 0.077(3) Uani 1.00 d . . . C(42) C 0.7365(9) 0.4583(8) 0.5407(9) 0.107(4) Uani 1.00 d . . . H(1) H 0.8210 0.5954 0.4412 0.0784 Uiso 1.00 calc . . . H(2) H 0.9047 0.6439 0.4467 0.0784 Uiso 1.00 calc . . . H(3) H 0.8162 0.6999 0.3884 0.0863 Uiso 1.00 calc . . . H(4) H 0.8795 0.6783 0.1892 0.1028 Uiso 1.00 calc . . . H(5) H 0.9902 0.6341 0.2646 0.1028 Uiso 1.00 calc . . . H(6) H 0.9634 0.5806 0.1380 0.1028 Uiso 1.00 calc . . . H(7) H 1.0054 0.4293 0.2429 0.0770 Uiso 1.00 calc . . . H(8) H 0.9461 0.4370 0.3571 0.0770 Uiso 1.00 calc . . . H(9) H 1.0322 0.4835 0.3688 0.0770 Uiso 1.00 calc . . . H(10) H 0.6005 0.9410 0.2939 0.0462 Uiso 1.00 calc . . . H(11) H 0.7094 0.8401 -0.0405 0.0562 Uiso 1.00 calc . . . H(12) H 0.4597 0.7122 0.2238 0.1290 Uiso 1.00 calc . . . H(13) H 0.3824 0.7827 0.3173 0.1290 Uiso 1.00 calc . . . H(14) H 0.3935 0.8193 0.1963 0.1290 Uiso 1.00 calc . . . H(15) H 0.4114 0.9102 0.4298 0.1192 Uiso 1.00 calc . . . H(16) H 0.4246 0.9483 0.3109 0.1192 Uiso 1.00 calc . . . H(17) H 0.5089 0.9395 0.4261 0.1192 Uiso 1.00 calc . . . H(18) H 0.6273 0.7780 0.4837 0.2400 Uiso 1.00 calc . . . H(19) H 0.6189 0.6855 0.4026 0.2400 Uiso 1.00 calc . . . H(20) H 0.5288 0.7496 0.4851 0.2400 Uiso 1.00 calc . . . H(21) H 0.7228 1.0220 0.3249 0.0929 Uiso 1.00 calc . . . H(22) H 0.6099 1.0827 0.2657 0.0929 Uiso 1.00 calc . . . H(23) H 0.7074 1.1095 0.2527 0.0929 Uiso 1.00 calc . . . H(24) H 0.5674 1.0728 0.0375 0.0791 Uiso 1.00 calc . . . H(25) H 0.6643 1.1015 0.0279 0.0791 Uiso 1.00 calc . . . H(26) H 0.6542 1.0081 -0.0490 0.0791 Uiso 1.00 calc . . . H(27) H 0.8459 1.0051 0.1204 0.1021 Uiso 1.00 calc . . . H(28) H 0.8384 0.9109 0.0431 0.1021 Uiso 1.00 calc . . . H(29) H 0.8645 0.9139 0.1867 0.1021 Uiso 1.00 calc . . . H(30) H 0.5283 0.6628 -0.1090 0.1357 Uiso 1.00 calc . . . H(31) H 0.6046 0.5869 -0.1995 0.1357 Uiso 1.00 calc . . . H(32) H 0.6250 0.5761 -0.0578 0.1357 Uiso 1.00 calc . . . H(33) H 0.6286 0.7138 -0.2841 0.1548 Uiso 1.00 calc . . . H(34) H 0.5536 0.7925 -0.1948 0.1548 Uiso 1.00 calc . . . H(35) H 0.6682 0.7898 -0.1998 0.1548 Uiso 1.00 calc . . . H(36) H 0.7818 0.5819 -0.2069 0.0944 Uiso 1.00 calc . . . H(37) H 0.8229 0.6580 -0.1251 0.0944 Uiso 1.00 calc . . . H(38) H 0.8135 0.5737 -0.0652 0.0944 Uiso 1.00 calc . . . H(39) H 0.9890 0.1680 0.1268 0.0551 Uiso 1.00 calc . . . H(40) H 0.9142 0.2244 0.4757 0.0598 Uiso 1.00 calc . . . H(41) H 0.6667 0.3289 -0.0035 0.1014 Uiso 1.00 calc . . . H(42) H 0.7016 0.4176 0.0021 0.1014 Uiso 1.00 calc . . . H(43) H 0.7026 0.3498 -0.1211 0.1014 Uiso 1.00 calc . . . H(44) H 0.8986 0.3831 -0.0200 0.0760 Uiso 1.00 calc . . . H(45) H 0.8929 0.3122 -0.1385 0.0760 Uiso 1.00 calc . . . H(46) H 0.9780 0.2753 -0.0271 0.0760 Uiso 1.00 calc . . . H(47) H 0.8279 0.1818 -0.1399 0.0878 Uiso 1.00 calc . . . H(48) H 0.9132 0.1401 -0.0307 0.0878 Uiso 1.00 calc . . . H(49) H 0.7934 0.1626 -0.0203 0.0878 Uiso 1.00 calc . . . H(50) H 0.8189 0.2804 0.6031 0.1217 Uiso 1.00 calc . . . H(51) H 0.7445 0.2339 0.5184 0.1217 Uiso 1.00 calc . . . H(52) H 0.6976 0.3200 0.6185 0.1217 Uiso 1.00 calc . . . H(53) H 0.6142 0.3220 0.3651 0.0896 Uiso 1.00 calc . . . H(54) H 0.5693 0.4060 0.4684 0.0896 Uiso 1.00 calc . . . H(55) H 0.5962 0.4288 0.3462 0.0896 Uiso 1.00 calc . . . H(56) H 0.6862 0.4807 0.6010 0.1226 Uiso 1.00 calc . . . H(57) H 0.7221 0.5087 0.4886 0.1226 Uiso 1.00 calc . . . H(58) H 0.8068 0.4437 0.5827 0.1226 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 P(1A) 0.038(1) 0.051(1) 0.034(1) -0.019(1) 0.0031(10) 0.003(1) P(1B) 0.036(7) 0.056(9) 0.033(9) -0.008(6) -0.010(6) -0.003(6) P(2A) 0.038(1) 0.041(1) 0.022(1) -0.0165(10) 0.0024(7) 0.0054(8) P(2B) 0.043(7) 0.039(7) 0.007(5) -0.005(6) 0.005(4) 0.000(4) C(1) 0.043(4) 0.044(4) 0.054(4) -0.020(3) 0.002(3) 0.006(3) C(2) 0.046(4) 0.041(4) 0.079(5) -0.020(4) 0.004(4) 0.013(4) C(3) 0.041(4) 0.054(4) 0.035(4) -0.016(3) -0.002(3) 0.011(3) C(4) 0.055(6) 0.051(6) 0.025(5) -0.026(5) -0.008(4) -0.004(4) C(5) 0.079(6) 0.138(9) 0.073(6) -0.066(7) -0.017(5) 0.047(6) C(6) 0.051(5) 0.075(5) 0.065(5) -0.021(4) -0.008(4) 0.009(4) C(7) 0.037(3) 0.043(3) 0.024(3) -0.014(3) -0.005(2) 0.007(3) C(8) 0.040(3) 0.057(4) 0.018(3) -0.012(3) 0.000(3) 0.009(3) C(9) 0.045(4) 0.039(3) 0.032(3) -0.017(3) -0.003(3) 0.002(3) C(10) 0.047(4) 0.047(4) 0.044(4) -0.015(3) 0.002(3) 0.016(3) C(11) 0.052(4) 0.058(4) 0.036(4) -0.015(4) 0.013(3) 0.014(3) C(12) 0.046(4) 0.053(4) 0.023(3) -0.012(3) 0.004(3) 0.004(3) C(13) 0.055(4) 0.058(4) 0.028(3) -0.013(4) 0.014(3) 0.010(3) C(14) 0.105(8) 0.110(8) 0.14(1) -0.059(7) 0.075(8) -0.038(7) C(15) 0.108(8) 0.089(7) 0.112(8) -0.031(7) 0.074(7) -0.032(6) C(16) 0.098(9) 0.36(2) 0.095(9) 0.08(1) 0.068(7) 0.14(1) C(17) 0.054(4) 0.052(4) 0.075(5) -0.026(4) -0.003(4) 0.022(4) C(18) 0.092(6) 0.049(5) 0.094(7) -0.034(5) -0.023(5) 0.014(5) C(19) 0.066(5) 0.054(5) 0.085(6) -0.017(4) 0.005(4) 0.036(4) C(20) 0.061(5) 0.084(6) 0.131(9) -0.035(5) -0.002(5) 0.051(6) C(21) 0.057(4) 0.062(4) 0.023(3) -0.013(4) 0.002(3) 0.002(3) C(22) 0.19(1) 0.099(8) 0.025(4) 0.008(8) -0.011(6) 0.007(5) C(23) 0.076(6) 0.099(7) 0.039(4) -0.003(5) 0.018(4) -0.006(4) C(24) 0.135(9) 0.20(1) 0.056(6) -0.114(10) 0.031(6) -0.067(7) C(25) 0.035(3) 0.036(3) 0.036(3) -0.017(3) 0.001(3) 0.004(3) C(26) 0.046(4) 0.040(3) 0.026(3) -0.016(3) 0.010(3) 0.002(3) C(27) 0.046(4) 0.053(4) 0.035(4) -0.018(4) 0.005(3) -0.006(3) C(28) 0.060(5) 0.050(4) 0.046(4) -0.019(4) -0.001(4) 0.004(3) C(29) 0.066(5) 0.066(5) 0.033(4) -0.035(4) -0.005(3) 0.018(3) C(30) 0.059(4) 0.065(5) 0.027(3) -0.036(4) 0.010(3) -0.001(3) C(31) 0.069(5) 0.052(4) 0.029(3) -0.034(4) 0.010(3) -0.001(3) C(32) 0.078(6) 0.128(8) 0.039(5) -0.026(6) -0.016(4) 0.015(5) C(33) 0.104(7) 0.076(5) 0.041(4) -0.057(5) 0.021(4) -0.003(4) C(34) 0.132(8) 0.079(5) 0.031(4) -0.070(6) 0.000(4) -0.005(4) C(35) 0.075(6) 0.066(5) 0.069(6) -0.008(5) -0.014(5) 0.010(5) C(39) 0.068(5) 0.089(6) 0.034(4) -0.046(5) 0.025(3) -0.017(4) C(40) 0.107(8) 0.17(1) 0.053(5) -0.078(8) 0.022(5) 0.025(6) C(41) 0.075(6) 0.108(7) 0.061(5) -0.043(6) 0.033(5) -0.010(5) C(42) 0.155(10) 0.130(8) 0.080(7) -0.106(8) 0.080(7) -0.068(6) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _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 P(1A) P(1B) 0.92(2) . . yes P(1A) P(2B) 2.47(1) . . yes P(1A) C(1) 1.764(7) . . yes P(1A) C(2) 1.823(7) . . yes P(1B) P(2A) 2.36(1) . . yes P(1B) C(1) 1.64(1) . . yes P(1B) C(2) 2.02(2) . . yes P(2A) P(2B) 1.276(9) . . yes P(2A) C(1) 1.790(7) . . yes P(2A) C(2) 1.818(7) . . yes P(2A) C(3) 1.868(7) . . yes P(2B) C(1) 1.72(1) . . yes P(2B) C(2) 1.75(1) . . yes P(2B) C(3) 1.78(1) . . yes P(2B) C(4) 2.02(1) . . yes C(1) C(7) 1.518(9) . . yes C(2) C(25) 1.521(9) . . yes C(3) C(4) 1.565(10) . . yes C(3) C(5) 1.485(10) . . yes C(3) C(6) 1.51(1) . . yes C(7) C(8) 1.452(8) . . yes C(7) C(12) 1.415(8) . . yes C(8) C(9) 1.397(9) . . yes C(8) C(13) 1.549(8) . . yes C(9) C(10) 1.397(9) . . yes C(10) C(11) 1.392(9) . . yes C(10) C(17) 1.526(9) . . yes C(11) C(12) 1.396(9) . . yes C(12) C(21) 1.564(9) . . yes C(13) C(14) 1.57(1) . . yes C(13) C(15) 1.47(1) . . yes C(13) C(16) 1.47(1) . . yes C(17) C(18) 1.53(1) . . yes C(17) C(19) 1.54(1) . . yes C(17) C(20) 1.54(1) . . yes C(21) C(22) 1.53(1) . . yes C(21) C(23) 1.52(1) . . yes C(21) C(24) 1.49(1) . . yes C(25) C(26) 1.431(8) . . yes C(25) C(30) 1.441(8) . . yes C(26) C(27) 1.385(9) . . yes C(26) C(31) 1.551(8) . . yes C(27) C(28) 1.383(9) . . yes C(28) C(29) 1.388(10) . . yes C(28) C(35) 1.54(1) . . yes C(29) C(30) 1.384(10) . . yes C(30) C(39) 1.554(9) . . yes C(31) C(32) 1.52(1) . . yes C(31) C(33) 1.529(9) . . yes C(31) C(34) 1.542(10) . . yes C(35) C(36A) 1.63(2) . . yes C(35) C(36B) 1.34(3) . . yes C(35) C(37A) 1.59(2) . . yes C(35) C(37B) 1.71(2) . . yes C(35) C(38A) 1.46(2) . . yes C(35) C(38B) 1.71(3) . . yes C(36A) C(36B) 1.47(3) . . yes C(36A) C(38B) 1.78(3) . . yes C(36B) C(37A) 1.17(3) . . yes C(37B) C(38A) 1.12(2) . . yes C(38A) C(38B) 1.34(3) . . yes C(39) C(40) 1.57(1) . . yes C(39) C(41) 1.49(1) . . yes C(39) C(42) 1.51(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(1B) P(1A) P(2B) 90.2(8) . 1_555 1_555 yes P(1B) P(1A) C(1) 67.3(9) . 1_555 1_555 yes P(1B) P(1A) C(2) 88.3(9) . 1_555 1_555 yes P(2B) P(1A) C(1) 44.2(3) . 1_555 1_555 yes P(2B) P(1A) C(2) 45.0(3) . 1_555 1_555 yes C(1) P(1A) C(2) 83.7(3) . 1_555 1_555 yes P(1A) P(1B) P(2A) 97.2(9) . 1_555 1_555 yes P(1A) P(1B) C(1) 81.7(9) . 1_555 1_555 yes P(1A) P(1B) C(2) 64.6(8) . 1_555 1_555 yes P(2A) P(1B) C(1) 49.4(4) . 1_555 1_555 yes P(2A) P(1B) C(2) 48.4(3) . 1_555 1_555 yes C(1) P(1B) C(2) 80.9(6) . 1_555 1_555 yes P(1B) P(2A) P(2B) 88.0(7) . 1_555 1_555 yes P(1B) P(2A) C(1) 44.2(4) . 1_555 1_555 yes P(1B) P(2A) C(2) 56.0(5) . 1_555 1_555 yes P(1B) P(2A) C(3) 153.3(5) . 1_555 1_555 yes P(2B) P(2A) C(1) 65.9(6) . 1_555 1_555 yes P(2B) P(2A) C(2) 66.3(6) . 1_555 1_555 yes P(2B) P(2A) C(3) 65.7(5) . 1_555 1_555 yes C(1) P(2A) C(2) 83.1(3) . 1_555 1_555 yes C(1) P(2A) C(3) 115.1(3) . 1_555 1_555 yes C(2) P(2A) C(3) 112.9(3) . 1_555 1_555 yes P(1A) P(2B) P(2A) 82.6(5) . 1_555 1_555 yes P(1A) P(2B) C(1) 45.5(3) . 1_555 1_555 yes P(1A) P(2B) C(2) 47.4(4) . 1_555 1_555 yes P(1A) P(2B) C(3) 156.0(5) . 1_555 1_555 yes P(1A) P(2B) C(4) 154.9(6) . 1_555 1_555 yes P(2A) P(2B) C(1) 71.5(5) . 1_555 1_555 yes P(2A) P(2B) C(2) 71.9(5) . 1_555 1_555 yes P(2A) P(2B) C(3) 73.4(6) . 1_555 1_555 yes P(2A) P(2B) C(4) 120.0(8) . 1_555 1_555 yes C(1) P(2B) C(2) 87.0(6) . 1_555 1_555 yes C(1) P(2B) C(3) 123.8(7) . 1_555 1_555 yes C(1) P(2B) C(4) 127.4(7) . 1_555 1_555 yes C(2) P(2B) C(3) 121.1(7) . 1_555 1_555 yes C(2) P(2B) C(4) 145.2(7) . 1_555 1_555 yes C(3) P(2B) C(4) 48.1(4) . 1_555 1_555 yes P(1A) C(1) P(1B) 31.0(6) . 1_555 1_555 yes P(1A) C(1) P(2A) 95.6(3) . 1_555 1_555 yes P(1A) C(1) P(2B) 90.3(5) . 1_555 1_555 yes P(1A) C(1) C(7) 141.3(5) . 1_555 1_555 yes P(1B) C(1) P(2A) 86.5(6) . 1_555 1_555 yes P(1B) C(1) P(2B) 103.2(7) . 1_555 1_555 yes P(1B) C(1) C(7) 134.4(7) . 1_555 1_555 yes P(2A) C(1) P(2B) 42.5(4) . 1_555 1_555 yes P(2A) C(1) C(7) 122.3(4) . 1_555 1_555 yes P(2B) C(1) C(7) 122.0(6) . 1_555 1_555 yes P(1A) C(2) P(1B) 27.1(5) . 1_555 1_555 yes P(1A) C(2) P(2A) 92.6(3) . 1_555 1_555 yes P(1A) C(2) P(2B) 87.5(5) . 1_555 1_555 yes P(1A) C(2) C(25) 138.1(5) . 1_555 1_555 yes P(1B) C(2) P(2A) 75.6(5) . 1_555 1_555 yes P(1B) C(2) P(2B) 88.7(6) . 1_555 1_555 yes P(1B) C(2) C(25) 133.2(6) . 1_555 1_555 yes P(2A) C(2) P(2B) 41.9(3) . 1_555 1_555 yes P(2A) C(2) C(25) 120.6(5) . 1_555 1_555 yes P(2B) C(2) C(25) 134.0(6) . 1_555 1_555 yes P(2A) C(3) P(2B) 40.9(3) . 1_555 1_555 yes P(2A) C(3) C(4) 113.8(5) . 1_555 1_555 yes P(2A) C(3) C(5) 106.6(5) . 1_555 1_555 yes P(2A) C(3) C(6) 106.9(5) . 1_555 1_555 yes P(2B) C(3) C(4) 74.1(5) . 1_555 1_555 yes P(2B) C(3) C(5) 130.7(6) . 1_555 1_555 yes P(2B) C(3) C(6) 113.2(6) . 1_555 1_555 yes C(4) C(3) C(5) 107.9(7) . 1_555 1_555 yes C(4) C(3) C(6) 109.6(6) . 1_555 1_555 yes C(5) C(3) C(6) 112.0(6) . 1_555 1_555 yes P(2B) C(4) C(3) 57.8(4) . 1_555 1_555 yes C(1) C(7) C(8) 120.1(5) . 1_555 1_555 yes C(1) C(7) C(12) 120.8(6) . 1_555 1_555 yes C(8) C(7) C(12) 117.7(6) . 1_555 1_555 yes C(7) C(8) C(9) 118.2(5) . 1_555 1_555 yes C(7) C(8) C(13) 123.5(6) . 1_555 1_555 yes C(9) C(8) C(13) 118.1(6) . 1_555 1_555 yes C(8) C(9) C(10) 123.1(6) . 1_555 1_555 yes C(9) C(10) C(11) 115.9(6) . 1_555 1_555 yes C(9) C(10) C(17) 122.7(6) . 1_555 1_555 yes C(11) C(10) C(17) 121.3(6) . 1_555 1_555 yes C(10) C(11) C(12) 124.1(6) . 1_555 1_555 yes C(7) C(12) C(11) 118.2(6) . 1_555 1_555 yes C(7) C(12) C(21) 125.6(6) . 1_555 1_555 yes C(11) C(12) C(21) 116.1(6) . 1_555 1_555 yes C(8) C(13) C(14) 106.9(6) . 1_555 1_555 yes C(8) C(13) C(15) 112.1(6) . 1_555 1_555 yes C(8) C(13) C(16) 115.4(7) . 1_555 1_555 yes C(14) C(13) C(15) 100.4(7) . 1_555 1_555 yes C(14) C(13) C(16) 111(1) . 1_555 1_555 yes C(15) C(13) C(16) 109.8(9) . 1_555 1_555 yes C(10) C(17) C(18) 113.4(6) . 1_555 1_555 yes C(10) C(17) C(19) 109.3(6) . 1_555 1_555 yes C(10) C(17) C(20) 109.2(6) . 1_555 1_555 yes C(18) C(17) C(19) 107.7(6) . 1_555 1_555 yes C(18) C(17) C(20) 107.9(7) . 1_555 1_555 yes C(19) C(17) C(20) 109.1(7) . 1_555 1_555 yes C(12) C(21) C(22) 108.7(6) . 1_555 1_555 yes C(12) C(21) C(23) 112.6(6) . 1_555 1_555 yes C(12) C(21) C(24) 113.1(6) . 1_555 1_555 yes C(22) C(21) C(23) 105.5(7) . 1_555 1_555 yes C(22) C(21) C(24) 106.3(8) . 1_555 1_555 yes C(23) C(21) C(24) 110.1(7) . 1_555 1_555 yes C(2) C(25) C(26) 123.5(5) . 1_555 1_555 yes C(2) C(25) C(30) 117.6(6) . 1_555 1_555 yes C(26) C(25) C(30) 117.0(6) . 1_555 1_555 yes C(25) C(26) C(27) 118.5(5) . 1_555 1_555 yes C(25) C(26) C(31) 126.2(6) . 1_555 1_555 yes C(27) C(26) C(31) 115.2(5) . 1_555 1_555 yes C(26) C(27) C(28) 124.1(6) . 1_555 1_555 yes C(27) C(28) C(29) 115.2(6) . 1_555 1_555 yes C(27) C(28) C(35) 121.2(7) . 1_555 1_555 yes C(29) C(28) C(35) 123.6(7) . 1_555 1_555 yes C(28) C(29) C(30) 124.4(6) . 1_555 1_555 yes C(25) C(30) C(29) 117.9(6) . 1_555 1_555 yes C(25) C(30) C(39) 123.9(7) . 1_555 1_555 yes C(29) C(30) C(39) 118.1(6) . 1_555 1_555 yes C(26) C(31) C(32) 113.2(6) . 1_555 1_555 yes C(26) C(31) C(33) 111.5(5) . 1_555 1_555 yes C(26) C(31) C(34) 107.9(5) . 1_555 1_555 yes C(32) C(31) C(33) 110.5(6) . 1_555 1_555 yes C(32) C(31) C(34) 106.4(7) . 1_555 1_555 yes C(33) C(31) C(34) 106.9(6) . 1_555 1_555 yes C(28) C(35) C(36A) 104.8(8) . 1_555 1_555 yes C(28) C(35) C(36B) 122(1) . 1_555 1_555 yes C(28) C(35) C(37A) 110.6(8) . 1_555 1_555 yes C(28) C(35) C(37B) 104.5(9) . 1_555 1_555 yes C(28) C(35) C(38A) 111.2(9) . 1_555 1_555 yes C(28) C(35) C(38B) 112(1) . 1_555 1_555 yes C(36A) C(35) C(36B) 58(1) . 1_555 1_555 yes C(36A) C(35) C(37A) 104.5(9) . 1_555 1_555 yes C(36A) C(35) C(37B) 146(1) . 1_555 1_555 yes C(36A) C(35) C(38A) 112(1) . 1_555 1_555 yes C(36A) C(35) C(38B) 64(1) . 1_555 1_555 yes C(36B) C(35) C(37A) 46(1) . 1_555 1_555 yes C(36B) C(35) C(37B) 116(1) . 1_555 1_555 yes C(36B) C(35) C(38A) 126(1) . 1_555 1_555 yes C(36B) C(35) C(38B) 107(1) . 1_555 1_555 yes C(37A) C(35) C(37B) 79.9(10) . 1_555 1_555 yes C(37A) C(35) C(38A) 112(1) . 1_555 1_555 yes C(37A) C(35) C(38B) 136(1) . 1_555 1_555 yes C(37B) C(35) C(38A) 40.3(9) . 1_555 1_555 yes C(37B) C(35) C(38B) 89(1) . 1_555 1_555 yes C(38A) C(35) C(38B) 49(1) . 1_555 1_555 yes C(35) C(36A) C(36B) 51(1) . 1_555 1_555 yes C(35) C(36A) C(38B) 59(1) . 1_555 1_555 yes C(36B) C(36A) C(38B) 98(1) . 1_555 1_555 yes C(35) C(36B) C(36A) 70(1) . 1_555 1_555 yes C(35) C(36B) C(37A) 77(1) . 1_555 1_555 yes C(36A) C(36B) C(37A) 148(2) . 1_555 1_555 yes C(35) C(37A) C(36B) 55(1) . 1_555 1_555 yes C(35) C(37B) C(38A) 57(1) . 1_555 1_555 yes C(35) C(38A) C(37B) 82(1) . 1_555 1_555 yes C(35) C(38A) C(38B) 74(1) . 1_555 1_555 yes C(37B) C(38A) C(38B) 155(2) . 1_555 1_555 yes C(35) C(38B) C(36A) 55.7(10) . 1_555 1_555 yes C(35) C(38B) C(38A) 55(1) . 1_555 1_555 yes C(36A) C(38B) C(38A) 109(1) . 1_555 1_555 yes C(30) C(39) C(40) 109.4(7) . 1_555 1_555 yes C(30) C(39) C(41) 110.5(6) . 1_555 1_555 yes C(30) C(39) C(42) 114.7(6) . 1_555 1_555 yes C(40) C(39) C(41) 103.8(7) . 1_555 1_555 yes C(40) C(39) C(42) 104.5(7) . 1_555 1_555 yes C(41) C(39) C(42) 113.1(8) . 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 P(1A) P(1B) P(2A) P(2B) -16(1) 1_555 1_555 1_555 1_555 yes P(1A) P(1B) P(2A) C(1) -72.6(10) 1_555 1_555 1_555 1_555 yes P(1A) P(1B) P(2A) C(2) 46.4(9) 1_555 1_555 1_555 1_555 yes P(1A) P(1B) P(2A) C(3) -26(1) 1_555 1_555 1_555 1_555 yes P(1A) P(1B) C(1) P(2A) 106.9(8) 1_555 1_555 1_555 1_555 yes P(1A) P(1B) C(1) P(2B) 67.5(9) 1_555 1_555 1_555 1_555 yes P(1A) P(1B) C(1) C(7) -119(1) 1_555 1_555 1_555 1_555 yes P(1A) P(1B) C(2) P(2A) -127.3(9) 1_555 1_555 1_555 1_555 yes P(1A) P(1B) C(2) P(2B) -87.1(9) 1_555 1_555 1_555 1_555 yes P(1A) P(1B) C(2) C(25) 114.0(10) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) P(2A) P(1B) 5.9(4) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) P(2A) C(1) 45.4(3) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) P(2A) C(2) -47.5(3) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) P(2A) C(3) -179.2(5) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) C(1) P(1B) -28.4(6) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) C(1) P(2A) -98.0(5) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) C(1) C(7) 157.5(7) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) C(2) P(1B) 27.1(5) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) C(2) P(2A) 96.7(5) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) C(2) C(25) -174.3(10) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) C(3) P(2A) 1(1) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) C(3) C(4) 167(1) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) C(3) C(5) 67(1) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) C(3) C(6) -87(1) 1_555 1_555 1_555 1_555 yes P(1A) P(2B) C(4) C(3) -168(1) 1_555 1_555 1_555 1_555 yes P(1A) C(1) P(1B) P(2A) -106.9(8) 1_555 1_555 1_555 1_555 yes P(1A) C(1) P(1B) C(2) -65.5(8) 1_555 1_555 1_555 1_555 yes P(1A) C(1) P(2A) P(1B) 29.7(6) 1_555 1_555 1_555 1_555 yes P(1A) C(1) P(2A) P(2B) -84.3(6) 1_555 1_555 1_555 1_555 yes P(1A) C(1) P(2A) C(2) -17.2(3) 1_555 1_555 1_555 1_555 yes P(1A) C(1) P(2A) C(3) -129.3(3) 1_555 1_555 1_555 1_555 yes P(1A) C(1) P(2B) P(2A) 98.0(5) 1_555 1_555 1_555 1_555 yes P(1A) C(1) P(2B) C(2) 26.1(5) 1_555 1_555 1_555 1_555 yes P(1A) C(1) P(2B) C(3) 152.0(7) 1_555 1_555 1_555 1_555 yes P(1A) C(1) P(2B) C(4) -147.9(7) 1_555 1_555 1_555 1_555 yes P(1A) C(1) C(7) C(8) 78.9(9) 1_555 1_555 1_555 1_555 yes P(1A) C(1) C(7) C(12) -115.0(8) 1_555 1_555 1_555 1_555 yes P(1A) C(2) P(1B) P(2A) 127.3(9) 1_555 1_555 1_555 1_555 yes P(1A) C(2) P(1B) C(1) 85.1(9) 1_555 1_555 1_555 1_555 yes P(1A) C(2) P(2A) P(1B) -21.3(4) 1_555 1_555 1_555 1_555 yes P(1A) C(2) P(2A) P(2B) 83.3(6) 1_555 1_555 1_555 1_555 yes P(1A) C(2) P(2A) C(1) 16.6(3) 1_555 1_555 1_555 1_555 yes P(1A) C(2) P(2A) C(3) 131.0(3) 1_555 1_555 1_555 1_555 yes P(1A) C(2) P(2B) P(2A) -96.7(5) 1_555 1_555 1_555 1_555 yes P(1A) C(2) P(2B) C(1) -25.2(4) 1_555 1_555 1_555 1_555 yes P(1A) C(2) P(2B) C(3) -153.4(6) 1_555 1_555 1_555 1_555 yes P(1A) C(2) P(2B) C(4) 146(1) 1_555 1_555 1_555 1_555 yes P(1A) C(2) C(25) C(26) 96.1(9) 1_555 1_555 1_555 1_555 yes P(1A) C(2) C(25) C(30) -99.9(9) 1_555 1_555 1_555 1_555 yes P(1B) P(1A) P(2B) P(2A) -15(1) 1_555 1_555 1_555 1_555 yes P(1B) P(1A) P(2B) C(1) 56.0(10) 1_555 1_555 1_555 1_555 yes P(1B) P(1A) P(2B) C(2) -87(1) 1_555 1_555 1_555 1_555 yes P(1B) P(1A) P(2B) C(3) -17(1) 1_555 1_555 1_555 1_555 yes P(1B) P(1A) P(2B) C(4) 140(1) 1_555 1_555 1_555 1_555 yes P(1B) P(1A) C(1) P(2A) -73.6(9) 1_555 1_555 1_555 1_555 yes P(1B) P(1A) C(1) P(2B) -115.9(10) 1_555 1_555 1_555 1_555 yes P(1B) P(1A) C(1) C(7) 95(1) 1_555 1_555 1_555 1_555 yes P(1B) P(1A) C(2) P(2A) 50.5(9) 1_555 1_555 1_555 1_555 yes P(1B) P(1A) C(2) P(2B) 92.0(10) 1_555 1_555 1_555 1_555 yes P(1B) P(1A) C(2) C(25) -94(1) 1_555 1_555 1_555 1_555 yes P(1B) P(2A) P(2B) C(1) -39.6(5) 1_555 1_555 1_555 1_555 yes P(1B) P(2A) P(2B) C(2) 53.4(5) 1_555 1_555 1_555 1_555 yes P(1B) P(2A) P(2B) C(3) -174.9(5) 1_555 1_555 1_555 1_555 yes P(1B) P(2A) P(2B) C(4) -162.6(8) 1_555 1_555 1_555 1_555 yes P(1B) P(2A) C(1) P(2B) 114.0(9) 1_555 1_555 1_555 1_555 yes P(1B) P(2A) C(1) C(7) -142.2(10) 1_555 1_555 1_555 1_555 yes P(1B) P(2A) C(2) P(2B) -104.6(7) 1_555 1_555 1_555 1_555 yes P(1B) P(2A) C(2) C(25) 132.1(8) 1_555 1_555 1_555 1_555 yes P(1B) P(2A) C(3) P(2B) 11(1) 1_555 1_555 1_555 1_555 yes P(1B) P(2A) C(3) C(4) -3(1) 1_555 1_555 1_555 1_555 yes P(1B) P(2A) C(3) C(5) -122(1) 1_555 1_555 1_555 1_555 yes P(1B) P(2A) C(3) C(6) 117(1) 1_555 1_555 1_555 1_555 yes P(1B) C(1) P(1A) P(2B) 115.9(10) 1_555 1_555 1_555 1_555 yes P(1B) C(1) P(1A) C(2) 90.8(9) 1_555 1_555 1_555 1_555 yes P(1B) C(1) P(2A) P(2B) -114.0(9) 1_555 1_555 1_555 1_555 yes P(1B) C(1) P(2A) C(2) -46.9(7) 1_555 1_555 1_555 1_555 yes P(1B) C(1) P(2A) C(3) -159.0(7) 1_555 1_555 1_555 1_555 yes P(1B) C(1) P(2B) P(2A) 69.5(9) 1_555 1_555 1_555 1_555 yes P(1B) C(1) P(2B) C(2) -2.3(9) 1_555 1_555 1_555 1_555 yes P(1B) C(1) P(2B) C(3) 123.6(10) 1_555 1_555 1_555 1_555 yes P(1B) C(1) P(2B) C(4) -176.4(9) 1_555 1_555 1_555 1_555 yes P(1B) C(1) C(7) C(8) 124(1) 1_555 1_555 1_555 1_555 yes P(1B) C(1) C(7) C(12) -69(1) 1_555 1_555 1_555 1_555 yes P(1B) C(2) P(1A) P(2B) -92.0(10) 1_555 1_555 1_555 1_555 yes P(1B) C(2) P(1A) C(1) -67.3(9) 1_555 1_555 1_555 1_555 yes P(1B) C(2) P(2A) P(2B) 104.6(7) 1_555 1_555 1_555 1_555 yes P(1B) C(2) P(2A) C(1) 37.9(5) 1_555 1_555 1_555 1_555 yes P(1B) C(2) P(2A) C(3) 152.3(5) 1_555 1_555 1_555 1_555 yes P(1B) C(2) P(2B) P(2A) -69.7(7) 1_555 1_555 1_555 1_555 yes P(1B) C(2) P(2B) C(1) 1.9(7) 1_555 1_555 1_555 1_555 yes P(1B) C(2) P(2B) C(3) -126.4(8) 1_555 1_555 1_555 1_555 yes P(1B) C(2) P(2B) C(4) 173(1) 1_555 1_555 1_555 1_555 yes P(1B) C(2) C(25) C(26) 57(1) 1_555 1_555 1_555 1_555 yes P(1B) C(2) C(25) C(30) -138.5(9) 1_555 1_555 1_555 1_555 yes P(2A) P(1B) P(1A) P(2B) 8.2(5) 1_555 1_555 1_555 1_555 yes P(2A) P(1B) P(1A) C(1) 47.0(4) 1_555 1_555 1_555 1_555 yes P(2A) P(1B) P(1A) C(2) -36.8(5) 1_555 1_555 1_555 1_555 yes P(2A) P(1B) C(1) P(2B) -39.4(4) 1_555 1_555 1_555 1_555 yes P(2A) P(1B) C(1) C(7) 133.6(10) 1_555 1_555 1_555 1_555 yes P(2A) P(1B) C(2) P(2B) 40.2(4) 1_555 1_555 1_555 1_555 yes P(2A) P(1B) C(2) C(25) -118.7(9) 1_555 1_555 1_555 1_555 yes P(2A) P(2B) P(1A) C(1) -71.3(5) 1_555 1_555 1_555 1_555 yes P(2A) P(2B) P(1A) C(2) 72.1(6) 1_555 1_555 1_555 1_555 yes P(2A) P(2B) C(1) C(7) -104.5(7) 1_555 1_555 1_555 1_555 yes P(2A) P(2B) C(2) C(25) 89.0(9) 1_555 1_555 1_555 1_555 yes P(2A) P(2B) C(3) C(4) 165.7(7) 1_555 1_555 1_555 1_555 yes P(2A) P(2B) C(3) C(5) 65.5(9) 1_555 1_555 1_555 1_555 yes P(2A) P(2B) C(3) C(6) -89.4(7) 1_555 1_555 1_555 1_555 yes P(2A) P(2B) C(4) C(3) -15.9(7) 1_555 1_555 1_555 1_555 yes P(2A) C(1) P(1A) P(2B) 42.3(4) 1_555 1_555 1_555 1_555 yes P(2A) C(1) P(1A) C(2) 17.2(3) 1_555 1_555 1_555 1_555 yes P(2A) C(1) P(1B) C(2) 41.4(5) 1_555 1_555 1_555 1_555 yes P(2A) C(1) P(2B) C(2) -71.9(5) 1_555 1_555 1_555 1_555 yes P(2A) C(1) P(2B) C(3) 54.1(6) 1_555 1_555 1_555 1_555 yes P(2A) C(1) P(2B) C(4) 114.1(9) 1_555 1_555 1_555 1_555 yes P(2A) C(1) C(7) C(8) -114.0(6) 1_555 1_555 1_555 1_555 yes P(2A) C(1) C(7) C(12) 52.0(8) 1_555 1_555 1_555 1_555 yes P(2A) C(2) P(1A) P(2B) -41.6(3) 1_555 1_555 1_555 1_555 yes P(2A) C(2) P(1A) C(1) -16.8(3) 1_555 1_555 1_555 1_555 yes P(2A) C(2) P(1B) C(1) -42.2(6) 1_555 1_555 1_555 1_555 yes P(2A) C(2) P(2B) C(1) 71.5(5) 1_555 1_555 1_555 1_555 yes P(2A) C(2) P(2B) C(3) -56.7(6) 1_555 1_555 1_555 1_555 yes P(2A) C(2) P(2B) C(4) -116(1) 1_555 1_555 1_555 1_555 yes P(2A) C(2) C(25) C(26) -41.7(9) 1_555 1_555 1_555 1_555 yes P(2A) C(2) C(25) C(30) 122.3(6) 1_555 1_555 1_555 1_555 yes P(2A) C(3) P(2B) C(1) -53.3(6) 1_555 1_555 1_555 1_555 yes P(2A) C(3) P(2B) C(2) 56.0(6) 1_555 1_555 1_555 1_555 yes P(2A) C(3) P(2B) C(4) -165.7(7) 1_555 1_555 1_555 1_555 yes P(2A) C(3) C(4) P(2B) 10.2(5) 1_555 1_555 1_555 1_555 yes P(2B) P(1A) P(1B) C(1) -38.8(5) 1_555 1_555 1_555 1_555 yes P(2B) P(1A) P(1B) C(2) 45.0(3) 1_555 1_555 1_555 1_555 yes P(2B) P(1A) C(1) C(7) -148(1) 1_555 1_555 1_555 1_555 yes P(2B) P(1A) C(2) C(25) 173(1) 1_555 1_555 1_555 1_555 yes P(2B) P(2A) P(1B) C(1) 56.6(8) 1_555 1_555 1_555 1_555 yes P(2B) P(2A) P(1B) C(2) -62.4(6) 1_555 1_555 1_555 1_555 yes P(2B) P(2A) C(1) C(7) 103.8(8) 1_555 1_555 1_555 1_555 yes P(2B) P(2A) C(2) C(25) -123.4(8) 1_555 1_555 1_555 1_555 yes P(2B) P(2A) C(3) C(4) -15.1(7) 1_555 1_555 1_555 1_555 yes P(2B) P(2A) C(3) C(5) -133.9(8) 1_555 1_555 1_555 1_555 yes P(2B) P(2A) C(3) C(6) 106.1(7) 1_555 1_555 1_555 1_555 yes P(2B) C(1) P(1A) C(2) -25.1(5) 1_555 1_555 1_555 1_555 yes P(2B) C(1) P(1B) C(2) 2.1(7) 1_555 1_555 1_555 1_555 yes P(2B) C(1) P(2A) C(2) 67.1(6) 1_555 1_555 1_555 1_555 yes P(2B) C(1) P(2A) C(3) -45.1(6) 1_555 1_555 1_555 1_555 yes P(2B) C(1) C(7) C(8) -63.3(8) 1_555 1_555 1_555 1_555 yes P(2B) C(1) C(7) C(12) 102.8(8) 1_555 1_555 1_555 1_555 yes P(2B) C(2) P(1A) C(1) 24.7(4) 1_555 1_555 1_555 1_555 yes P(2B) C(2) P(1B) C(1) -2.0(7) 1_555 1_555 1_555 1_555 yes P(2B) C(2) P(2A) C(1) -66.7(6) 1_555 1_555 1_555 1_555 yes P(2B) C(2) P(2A) C(3) 47.7(6) 1_555 1_555 1_555 1_555 yes P(2B) C(2) C(25) C(26) -92.6(10) 1_555 1_555 1_555 1_555 yes P(2B) C(2) C(25) C(30) 71.5(10) 1_555 1_555 1_555 1_555 yes P(2B) C(3) P(2A) C(1) 45.1(6) 1_555 1_555 1_555 1_555 yes P(2B) C(3) P(2A) C(2) -47.9(6) 1_555 1_555 1_555 1_555 yes P(2B) C(4) C(3) C(5) 128.3(7) 1_555 1_555 1_555 1_555 yes P(2B) C(4) C(3) C(6) -109.4(6) 1_555 1_555 1_555 1_555 yes C(1) P(1A) P(1B) C(2) 83.8(5) 1_555 1_555 1_555 1_555 yes C(1) P(1A) P(2B) C(2) -143.4(6) 1_555 1_555 1_555 1_555 yes C(1) P(1A) P(2B) C(3) -73(1) 1_555 1_555 1_555 1_555 yes C(1) P(1A) P(2B) C(4) 84(1) 1_555 1_555 1_555 1_555 yes C(1) P(1A) C(2) C(25) -161.5(9) 1_555 1_555 1_555 1_555 yes C(1) P(1B) P(1A) C(2) -83.8(5) 1_555 1_555 1_555 1_555 yes C(1) P(1B) P(2A) C(2) 119.0(8) 1_555 1_555 1_555 1_555 yes C(1) P(1B) P(2A) C(3) 46(1) 1_555 1_555 1_555 1_555 yes C(1) P(1B) C(2) C(25) -160.9(7) 1_555 1_555 1_555 1_555 yes C(1) P(2A) P(1B) C(2) -119.0(8) 1_555 1_555 1_555 1_555 yes C(1) P(2A) P(2B) C(2) 93.0(5) 1_555 1_555 1_555 1_555 yes C(1) P(2A) P(2B) C(3) -135.4(5) 1_555 1_555 1_555 1_555 yes C(1) P(2A) P(2B) C(4) -123.1(9) 1_555 1_555 1_555 1_555 yes C(1) P(2A) C(2) C(25) 169.9(6) 1_555 1_555 1_555 1_555 yes C(1) P(2A) C(3) C(4) 30.1(6) 1_555 1_555 1_555 1_555 yes C(1) P(2A) C(3) C(5) -88.8(6) 1_555 1_555 1_555 1_555 yes C(1) P(2A) C(3) C(6) 151.2(5) 1_555 1_555 1_555 1_555 yes C(1) P(2B) P(1A) C(2) 143.4(6) 1_555 1_555 1_555 1_555 yes C(1) P(2B) P(2A) C(2) -93.0(5) 1_555 1_555 1_555 1_555 yes C(1) P(2B) P(2A) C(3) 135.4(5) 1_555 1_555 1_555 1_555 yes C(1) P(2B) C(2) C(25) 160.5(8) 1_555 1_555 1_555 1_555 yes C(1) P(2B) C(3) C(4) 112.4(8) 1_555 1_555 1_555 1_555 yes C(1) P(2B) C(3) C(5) 12(1) 1_555 1_555 1_555 1_555 yes C(1) P(2B) C(3) C(6) -142.7(7) 1_555 1_555 1_555 1_555 yes C(1) P(2B) C(4) C(3) -104.8(8) 1_555 1_555 1_555 1_555 yes C(1) C(7) C(8) C(9) 149.9(6) 1_555 1_555 1_555 1_555 yes C(1) C(7) C(8) C(13) -35.3(8) 1_555 1_555 1_555 1_555 yes C(1) C(7) C(12) C(11) -149.7(6) 1_555 1_555 1_555 1_555 yes C(1) C(7) C(12) C(21) 34.0(9) 1_555 1_555 1_555 1_555 yes C(2) P(1A) P(2B) C(3) 70(1) 1_555 1_555 1_555 1_555 yes C(2) P(1A) P(2B) C(4) -131(1) 1_555 1_555 1_555 1_555 yes C(2) P(1A) C(1) C(7) -173.8(8) 1_555 1_555 1_555 1_555 yes C(2) P(1B) P(2A) C(3) -72(1) 1_555 1_555 1_555 1_555 yes C(2) P(1B) C(1) C(7) 175.0(8) 1_555 1_555 1_555 1_555 yes C(2) P(2A) P(2B) C(3) 131.7(5) 1_555 1_555 1_555 1_555 yes C(2) P(2A) P(2B) C(4) 143.9(9) 1_555 1_555 1_555 1_555 yes C(2) P(2A) C(1) C(7) 170.9(6) 1_555 1_555 1_555 1_555 yes C(2) P(2A) C(3) C(4) -63.0(6) 1_555 1_555 1_555 1_555 yes C(2) P(2A) C(3) C(5) 178.1(6) 1_555 1_555 1_555 1_555 yes C(2) P(2A) C(3) C(6) 58.1(6) 1_555 1_555 1_555 1_555 yes C(2) P(2B) P(2A) C(3) -131.7(5) 1_555 1_555 1_555 1_555 yes C(2) P(2B) C(1) C(7) -176.4(6) 1_555 1_555 1_555 1_555 yes C(2) P(2B) C(3) C(4) -138.3(8) 1_555 1_555 1_555 1_555 yes C(2) P(2B) C(3) C(5) 121.5(9) 1_555 1_555 1_555 1_555 yes C(2) P(2B) C(3) C(6) -33.4(9) 1_555 1_555 1_555 1_555 yes C(2) P(2B) C(4) C(3) 85(1) 1_555 1_555 1_555 1_555 yes C(2) C(25) C(26) C(27) 147.7(6) 1_555 1_555 1_555 1_555 yes C(2) C(25) C(26) C(31) -36.0(9) 1_555 1_555 1_555 1_555 yes C(2) C(25) C(30) C(29) -149.0(6) 1_555 1_555 1_555 1_555 yes C(2) C(25) C(30) C(39) 34.1(8) 1_555 1_555 1_555 1_555 yes C(3) P(2A) P(2B) C(4) 12.3(6) 1_555 1_555 1_555 1_555 yes C(3) P(2A) C(1) C(7) 58.8(6) 1_555 1_555 1_555 1_555 yes C(3) P(2A) C(2) C(25) -75.7(6) 1_555 1_555 1_555 1_555 yes C(3) P(2B) C(1) C(7) -50(1) 1_555 1_555 1_555 1_555 yes C(3) P(2B) C(2) C(25) 32(1) 1_555 1_555 1_555 1_555 yes C(4) P(2B) C(1) C(7) 9(1) 1_555 1_555 1_555 1_555 yes C(4) P(2B) C(2) C(25) -27(1) 1_555 1_555 1_555 1_555 yes C(4) P(2B) C(3) C(5) -100.2(9) 1_555 1_555 1_555 1_555 yes C(4) P(2B) C(3) C(6) 104.9(7) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 3.9(9) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(13) C(14) -45.7(9) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(13) C(15) -154.8(8) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(13) C(16) 78(1) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(11) C(10) -4(1) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(21) C(22) 139.5(8) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(21) C(23) -104.0(8) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(21) C(24) 21(1) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(11) 16.7(9) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(21) -159.6(6) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) 8.3(10) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(17) -175.5(6) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(12) -16.6(8) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(13) C(14) 129.1(7) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(13) C(15) 20.0(10) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(13) C(16) -106(1) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) -8(1) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(17) C(18) 4.9(9) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(17) C(19) -115.3(8) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(17) C(20) 125.4(8) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(8) C(13) -171.1(6) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(21) 172.2(6) 1_555 1_555 1_555 1_555 yes C(11) C(10) C(17) C(18) -179.0(7) 1_555 1_555 1_555 1_555 yes C(11) C(10) C(17) C(19) 60.8(9) 1_555 1_555 1_555 1_555 yes C(11) C(10) C(17) C(20) -58.6(9) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(21) C(22) -36.9(10) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(21) C(23) 79.6(8) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(21) C(24) -154.7(8) 1_555 1_555 1_555 1_555 yes C(12) C(7) C(8) C(13) 158.2(6) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(10) C(17) 175.5(6) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) 3.5(9) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(31) C(32) -14.4(9) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(31) C(33) 110.9(7) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(31) C(34) -131.9(7) 1_555 1_555 1_555 1_555 yes C(25) C(30) C(29) C(28) -2.7(10) 1_555 1_555 1_555 1_555 yes C(25) C(30) C(39) C(40) 158.0(7) 1_555 1_555 1_555 1_555 yes C(25) C(30) C(39) C(41) 44.3(9) 1_555 1_555 1_555 1_555 yes C(25) C(30) C(39) C(42) -85.0(9) 1_555 1_555 1_555 1_555 yes C(26) C(25) C(30) C(29) 16.0(8) 1_555 1_555 1_555 1_555 yes C(26) C(25) C(30) C(39) -160.9(6) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) 9.7(10) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(35) -171.7(7) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(25) C(30) -16.5(8) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(31) C(32) 162.0(6) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(31) C(33) -72.6(7) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(31) C(34) 44.5(8) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) -10.2(10) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(35) C(36A) 62.0(9) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(35) C(36B) 123(1) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(35) C(37A) 174.1(8) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(35) C(37B) -101(1) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(35) C(38A) -59(1) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(35) C(38B) -6(1) 1_555 1_555 1_555 1_555 yes C(28) C(27) C(26) C(31) -173.2(6) 1_555 1_555 1_555 1_555 yes C(28) C(29) C(30) C(39) 174.4(6) 1_555 1_555 1_555 1_555 yes C(28) C(35) C(36A) C(36B) 118(1) 1_555 1_555 1_555 1_555 yes C(28) C(35) C(36A) C(38B) -108(1) 1_555 1_555 1_555 1_555 yes C(28) C(35) C(36B) C(36A) -88(1) 1_555 1_555 1_555 1_555 yes C(28) C(35) C(36B) C(37A) 88(1) 1_555 1_555 1_555 1_555 yes C(28) C(35) C(37A) C(36B) -115(1) 1_555 1_555 1_555 1_555 yes C(28) C(35) C(37B) C(38A) 105(1) 1_555 1_555 1_555 1_555 yes C(28) C(35) C(38A) C(37B) -87(1) 1_555 1_555 1_555 1_555 yes C(28) C(35) C(38A) C(38B) 102(1) 1_555 1_555 1_555 1_555 yes C(28) C(35) C(38B) C(36A) 96.2(10) 1_555 1_555 1_555 1_555 yes C(28) C(35) C(38B) C(38A) -99(1) 1_555 1_555 1_555 1_555 yes C(29) C(28) C(35) C(36A) -119.5(9) 1_555 1_555 1_555 1_555 yes C(29) C(28) C(35) C(36B) -57(1) 1_555 1_555 1_555 1_555 yes C(29) C(28) C(35) C(37A) -7(1) 1_555 1_555 1_555 1_555 yes C(29) C(28) C(35) C(37B) 77(1) 1_555 1_555 1_555 1_555 yes C(29) C(28) C(35) C(38A) 118(1) 1_555 1_555 1_555 1_555 yes C(29) C(28) C(35) C(38B) 172(1) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(39) C(40) -18.9(9) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(39) C(41) -132.6(7) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(39) C(42) 98.1(9) 1_555 1_555 1_555 1_555 yes C(30) C(25) C(26) C(31) 159.9(5) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(28) C(35) 171.3(7) 1_555 1_555 1_555 1_555 yes C(35) C(36A) C(36B) C(37A) -6(3) 1_555 1_555 1_555 1_555 yes C(35) C(36A) C(38B) C(38A) -13(1) 1_555 1_555 1_555 1_555 yes C(35) C(36B) C(36A) C(38B) -39(1) 1_555 1_555 1_555 1_555 yes C(35) C(37A) C(36B) C(36A) 5(3) 1_555 1_555 1_555 1_555 yes C(35) C(37B) C(38A) C(38B) 22(5) 1_555 1_555 1_555 1_555 yes C(35) C(38A) C(38B) C(36A) 13(1) 1_555 1_555 1_555 1_555 yes C(35) C(38B) C(36A) C(36B) 35(1) 1_555 1_555 1_555 1_555 yes C(35) C(38B) C(38A) C(37B) -23(5) 1_555 1_555 1_555 1_555 yes C(36A) C(35) C(36B) C(37A) 176(2) 1_555 1_555 1_555 1_555 yes C(36A) C(35) C(37A) C(36B) -2(1) 1_555 1_555 1_555 1_555 yes C(36A) C(35) C(37B) C(38A) -44(2) 1_555 1_555 1_555 1_555 yes C(36A) C(35) C(38A) C(37B) 155(1) 1_555 1_555 1_555 1_555 yes C(36A) C(35) C(38A) C(38B) -14(1) 1_555 1_555 1_555 1_555 yes C(36A) C(35) C(38B) C(38A) 164(1) 1_555 1_555 1_555 1_555 yes C(36A) C(36B) C(35) C(37A) -176(2) 1_555 1_555 1_555 1_555 yes C(36A) C(36B) C(35) C(37B) 141(1) 1_555 1_555 1_555 1_555 yes C(36A) C(36B) C(35) C(38A) 95(1) 1_555 1_555 1_555 1_555 yes C(36A) C(36B) C(35) C(38B) 43(1) 1_555 1_555 1_555 1_555 yes C(36A) C(38B) C(35) C(36B) -40(1) 1_555 1_555 1_555 1_555 yes C(36A) C(38B) C(35) C(37A) -83(1) 1_555 1_555 1_555 1_555 yes C(36A) C(38B) C(35) C(37B) -158(1) 1_555 1_555 1_555 1_555 yes C(36A) C(38B) C(35) C(38A) -164(1) 1_555 1_555 1_555 1_555 yes C(36A) C(38B) C(38A) C(37B) -10(6) 1_555 1_555 1_555 1_555 yes C(36B) C(35) C(36A) C(38B) 132(1) 1_555 1_555 1_555 1_555 yes C(36B) C(35) C(37B) C(38A) -116(2) 1_555 1_555 1_555 1_555 yes C(36B) C(35) C(38A) C(37B) 88(2) 1_555 1_555 1_555 1_555 yes C(36B) C(35) C(38A) C(38B) -81(2) 1_555 1_555 1_555 1_555 yes C(36B) C(35) C(38B) C(38A) 123(1) 1_555 1_555 1_555 1_555 yes C(36B) C(36A) C(35) C(37A) 2(1) 1_555 1_555 1_555 1_555 yes C(36B) C(36A) C(35) C(37B) -91(2) 1_555 1_555 1_555 1_555 yes C(36B) C(36A) C(35) C(38A) -120(1) 1_555 1_555 1_555 1_555 yes C(36B) C(36A) C(35) C(38B) -132(1) 1_555 1_555 1_555 1_555 yes C(36B) C(36A) C(38B) C(38A) 21(2) 1_555 1_555 1_555 1_555 yes C(36B) C(37A) C(35) C(37B) 143(1) 1_555 1_555 1_555 1_555 yes C(36B) C(37A) C(35) C(38A) 119(1) 1_555 1_555 1_555 1_555 yes C(36B) C(37A) C(35) C(38B) 64(2) 1_555 1_555 1_555 1_555 yes C(37A) C(35) C(36A) C(38B) 135(1) 1_555 1_555 1_555 1_555 yes C(37A) C(35) C(37B) C(38A) -145(1) 1_555 1_555 1_555 1_555 yes C(37A) C(35) C(38A) C(37B) 37(1) 1_555 1_555 1_555 1_555 yes C(37A) C(35) C(38A) C(38B) -132(1) 1_555 1_555 1_555 1_555 yes C(37A) C(35) C(38B) C(38A) 80(1) 1_555 1_555 1_555 1_555 yes C(37A) C(36B) C(35) C(37B) -41(1) 1_555 1_555 1_555 1_555 yes C(37A) C(36B) C(35) C(38A) -87(1) 1_555 1_555 1_555 1_555 yes C(37A) C(36B) C(35) C(38B) -139(1) 1_555 1_555 1_555 1_555 yes C(37A) C(36B) C(36A) C(38B) -46(4) 1_555 1_555 1_555 1_555 yes C(37B) C(35) C(36A) C(38B) 41(2) 1_555 1_555 1_555 1_555 yes C(37B) C(35) C(38A) C(38B) -170(2) 1_555 1_555 1_555 1_555 yes C(37B) C(35) C(38B) C(38A) 6(1) 1_555 1_555 1_555 1_555 yes C(37B) C(38A) C(35) C(38B) 170(2) 1_555 1_555 1_555 1_555 yes C(38A) C(35) C(36A) C(38B) 12(1) 1_555 1_555 1_555 1_555 yes C(38A) C(37B) C(35) C(38B) -7(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 C(5) C(33) 3.43(1) . 2_765 ? C(34) C(38A) 3.53(2) . 2_755 ? #------------------------------------------------------------------------------