# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2002data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Yoshifuji, Masaaki' 'Sasaki, Shigeru' 'Tanabe, Yoshihiro' _publ_contact_author_name 'Prof Masaaki Yoshifuji' _publ_contact_author_address ; Department of Chemistry Tohoku University Graduate School of Science Sendai Aoba 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 ' 81-22-217-6561 ' _publ_requested_journal 'Chemical Communications' _publ_section_title ; (h5-Cyclopentadienyl)(h4-di- and tetra-phosphorylcyclobutadiene) cobalt(I): Synthesis, structure, and formation of 1-D coordination polymer ; #------------------------------------------------------------------------------ # TEXT _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. ; #------------------------------------------------------------------------------ data_cpcocb _database_code_CSD 183873 _audit_creation_date 'Fri Feb 1 23:24:37 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C47 H41 Co O3 P2 ' _chemical_formula_moiety 'C45 H35 Co O2 P2, C2 H6 O1 ' _chemical_formula_weight 774.72 _chemical_melting_point 549-551 #------------------------------------------------------------------------------ # 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 12.41(2) _cell_length_b 16.793(4) _cell_length_c 9.731(2) _cell_angle_alpha 105.17(2) _cell_angle_beta 97.21(1) _cell_angle_gamma 97.70(4) _cell_volume 1912(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 120.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.345 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.575 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.000 _exptl_absorpt_correction_T_max 0.972 #------------------------------------------------------------------------------ # 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 0.010000 _diffrn_reflns_number 10597 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_theta_max 25.06 _diffrn_measured_fraction_theta_max 0.9197 _diffrn_reflns_theta_full 25.06 _diffrn_measured_fraction_theta_full 0.9197 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 10 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6242 _reflns_number_gt 5213 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0440 _refine_ls_wR_factor_ref 0.0912 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 6242 _refine_ls_number_parameters 482 _refine_ls_goodness_of_fit_ref 1.748 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00141|Fo|^2^]' _refine_ls_shift/su_max 0.0070 _refine_diff_density_max 0.57 _refine_diff_density_min -0.57 _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) ; 'Co' 'Co' 0.349 0.972 ;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 Co(1) Co 0.32975(4) 0.17886(3) 1.16884(5) 0.0110(2) Uani 1.00 d . . . P(1) P 0.48516(8) 0.14844(6) 0.8959(1) 0.0107(3) Uani 1.00 d . . . P(2) P 0.21200(8) 0.34800(7) 1.1917(1) 0.0115(3) Uani 1.00 d . . . O(1) O 0.5805(2) 0.1229(2) 0.9717(3) 0.0155(8) Uani 1.00 d . . . O(2) O 0.2399(2) 0.3808(2) 1.3530(3) 0.0167(8) Uani 1.00 d . . . O(3) O 0.1737(3) 0.3468(2) 0.5919(4) 0.038(1) Uani 1.00 d . . . C(1) C 0.2771(4) 0.0602(3) 1.1845(5) 0.029(1) Uani 1.00 d . . . C(2) C 0.2188(4) 0.1182(3) 1.2623(6) 0.031(2) Uani 1.00 d . . . C(3) C 0.2943(5) 0.1811(3) 1.3700(5) 0.032(2) Uani 1.00 d . . . C(4) C 0.3987(5) 0.1620(4) 1.3608(6) 0.037(2) Uani 1.00 d . . . C(5) C 0.3898(5) 0.0882(4) 1.2472(6) 0.035(2) Uani 1.00 d . . . C(6) C 0.3988(3) 0.2017(2) 1.0081(4) 0.011(1) Uani 1.00 d . . . C(7) C 0.4173(3) 0.2767(3) 1.1319(4) 0.012(1) Uani 1.00 d . . . C(8) C 0.2991(3) 0.2797(3) 1.1109(4) 0.012(1) Uani 1.00 d . . . C(9) C 0.2808(3) 0.2048(3) 0.9879(4) 0.011(1) Uani 1.00 d . . . C(10) C 0.5270(3) 0.2220(3) 0.7978(4) 0.014(1) Uani 1.00 d . . . C(11) C 0.6207(4) 0.2145(3) 0.7331(5) 0.022(1) Uani 1.00 d . . . C(12) C 0.6554(4) 0.2711(3) 0.6595(5) 0.032(1) Uani 1.00 d . . . C(13) C 0.5976(4) 0.3339(3) 0.6468(5) 0.030(1) Uani 1.00 d . . . C(14) C 0.5050(4) 0.3414(3) 0.7097(5) 0.029(1) Uani 1.00 d . . . C(15) C 0.4699(4) 0.2858(3) 0.7850(5) 0.022(1) Uani 1.00 d . . . C(16) C 0.3933(3) 0.0606(3) 0.7691(4) 0.013(1) Uani 1.00 d . . . C(17) C 0.3693(3) -0.0124(3) 0.8116(4) 0.016(1) Uani 1.00 d . . . C(18) C 0.3039(4) -0.0837(3) 0.7141(5) 0.022(1) Uani 1.00 d . . . C(19) C 0.2616(4) -0.0820(3) 0.5769(5) 0.024(1) Uani 1.00 d . . . C(20) C 0.2837(4) -0.0094(3) 0.5346(5) 0.030(1) Uani 1.00 d . . . C(21) C 0.3503(4) 0.0616(3) 0.6309(5) 0.022(1) Uani 1.00 d . . . C(22) C 0.5173(3) 0.3312(3) 1.2247(4) 0.012(1) Uani 1.00 d . . . C(23) C 0.5137(3) 0.4128(3) 1.3074(4) 0.016(1) Uani 1.00 d . . . C(24) C 0.6091(4) 0.4638(3) 1.3934(5) 0.018(1) Uani 1.00 d . . . C(25) C 0.7079(4) 0.4351(3) 1.3981(4) 0.019(1) Uani 1.00 d . . . C(26) C 0.7126(3) 0.3545(3) 1.3156(5) 0.019(1) Uani 1.00 d . . . C(27) C 0.6178(3) 0.3030(3) 1.2277(4) 0.017(1) Uani 1.00 d . . . C(28) C 0.0736(3) 0.2887(3) 1.1304(4) 0.015(1) Uani 1.00 d . . . C(29) C 0.0122(4) 0.2815(3) 0.9982(5) 0.018(1) Uani 1.00 d . . . C(30) C -0.0929(4) 0.2341(3) 0.9584(5) 0.025(1) Uani 1.00 d . . . C(31) C -0.1371(4) 0.1925(3) 1.0474(6) 0.028(1) Uani 1.00 d . . . C(32) C -0.0751(4) 0.1985(3) 1.1804(6) 0.029(1) Uani 1.00 d . . . C(33) C 0.0295(4) 0.2474(3) 1.2237(5) 0.020(1) Uani 1.00 d . . . C(34) C 0.2193(3) 0.4315(3) 1.1055(4) 0.015(1) Uani 1.00 d . . . C(35) C 0.3015(4) 0.4478(3) 1.0279(5) 0.021(1) Uani 1.00 d . . . C(36) C 0.3069(4) 0.5169(3) 0.9736(5) 0.028(1) Uani 1.00 d . . . C(37) C 0.2313(4) 0.5695(3) 0.9973(5) 0.029(1) Uani 1.00 d . . . C(38) C 0.1491(4) 0.5537(3) 1.0725(6) 0.030(1) Uani 1.00 d . . . C(39) C 0.1430(4) 0.4849(3) 1.1274(5) 0.024(1) Uani 1.00 d . . . C(40) C 0.1877(3) 0.1643(3) 0.8680(4) 0.014(1) Uani 1.00 d . . . C(41) C 0.1664(4) 0.2025(3) 0.7583(5) 0.021(1) Uani 1.00 d . . . C(42) C 0.0800(4) 0.1660(3) 0.6418(5) 0.028(1) Uani 1.00 d . . . C(43) C 0.0151(4) 0.0918(3) 0.6346(5) 0.032(1) Uani 1.00 d . . . C(44) C 0.0358(4) 0.0536(3) 0.7433(6) 0.039(2) Uani 1.00 d . . . C(45) C 0.1215(4) 0.0892(3) 0.8600(5) 0.029(1) Uani 1.00 d . . . C(46) C -0.0072(6) 0.3808(5) 0.5574(7) 0.072(3) Uani 1.00 d . . . C(47) C 0.0983(5) 0.3940(4) 0.6534(6) 0.043(2) Uani 1.00 d . . . H(1) H 0.2462 0.0115 1.1063 0.0357 Uiso 1.00 calc . . . H(2) H 0.1405 0.1158 1.2444 0.0373 Uiso 1.00 calc . . . H(3) H 0.2757 0.2276 1.4372 0.0388 Uiso 1.00 calc . . . H(4) H 0.4658 0.1939 1.4202 0.0434 Uiso 1.00 calc . . . H(5) H 0.4505 0.0617 1.2179 0.0439 Uiso 1.00 calc . . . H(6) H 0.6604 0.1703 0.7389 0.0276 Uiso 1.00 calc . . . H(7) H 0.7210 0.2663 0.6175 0.0386 Uiso 1.00 calc . . . H(8) H 0.6219 0.3717 0.5937 0.0362 Uiso 1.00 calc . . . H(9) H 0.4652 0.3862 0.7044 0.0360 Uiso 1.00 calc . . . H(10) H 0.4047 0.2913 0.8274 0.0265 Uiso 1.00 calc . . . H(11) H 0.3976 -0.0136 0.9070 0.0197 Uiso 1.00 calc . . . H(12) H 0.2883 -0.1335 0.7419 0.0264 Uiso 1.00 calc . . . H(13) H 0.2166 -0.1310 0.5109 0.0292 Uiso 1.00 calc . . . H(14) H 0.2551 -0.0087 0.4404 0.0363 Uiso 1.00 calc . . . H(15) H 0.3653 0.1113 0.6017 0.0268 Uiso 1.00 calc . . . H(16) H 0.4463 0.4333 1.3035 0.0194 Uiso 1.00 calc . . . H(17) H 0.6058 0.5189 1.4499 0.0219 Uiso 1.00 calc . . . H(18) H 0.7733 0.4702 1.4571 0.0229 Uiso 1.00 calc . . . H(19) H 0.7807 0.3342 1.3183 0.0240 Uiso 1.00 calc . . . H(20) H 0.6218 0.2480 1.1712 0.0208 Uiso 1.00 calc . . . H(21) H 0.0414 0.3085 0.9341 0.0219 Uiso 1.00 calc . . . H(22) H -0.1340 0.2306 0.8701 0.0352 Uiso 1.00 calc . . . H(23) H -0.2095 0.1598 1.0179 0.0340 Uiso 1.00 calc . . . H(24) H -0.1042 0.1688 1.2415 0.0350 Uiso 1.00 calc . . . H(25) H 0.0706 0.2527 1.3168 0.0248 Uiso 1.00 calc . . . H(26) H 0.3544 0.4120 1.0120 0.0256 Uiso 1.00 calc . . . H(27) H 0.3632 0.5273 0.9192 0.0341 Uiso 1.00 calc . . . H(28) H 0.2353 0.6171 0.9601 0.0352 Uiso 1.00 calc . . . H(29) H 0.0962 0.5896 1.0882 0.0381 Uiso 1.00 calc . . . H(30) H 0.0864 0.4750 1.1814 0.0301 Uiso 1.00 calc . . . H(31) H 0.2117 0.2537 0.7625 0.0257 Uiso 1.00 calc . . . H(32) H 0.0665 0.1930 0.5676 0.0344 Uiso 1.00 calc . . . H(33) H -0.0444 0.0670 0.5559 0.0394 Uiso 1.00 calc . . . H(34) H -0.0080 0.0013 0.7360 0.0483 Uiso 1.00 calc . . . H(35) H 0.1340 0.0623 0.9341 0.0359 Uiso 1.00 calc . . . H(36) H 0.0036 0.3947 0.4732 0.0843 Uiso 1.00 calc . . . H(37) H -0.0562 0.4125 0.6060 0.0843 Uiso 1.00 calc . . . H(38) H -0.0395 0.3220 0.5340 0.0843 Uiso 1.00 calc . . . H(39) H 0.1304 0.4526 0.6790 0.0534 Uiso 1.00 calc . . . H(40) H 0.0866 0.3809 0.7416 0.0534 Uiso 1.00 calc . . . H(41) H 0.188(4) 0.360(3) 0.511(6) 0.03(1) 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 Co(1) 0.0117(3) 0.0108(3) 0.0123(3) 0.0017(2) 0.0034(2) 0.0056(2) P(1) 0.0117(5) 0.0105(5) 0.0114(5) 0.0029(4) 0.0034(4) 0.0047(4) P(2) 0.0103(5) 0.0110(6) 0.0132(6) 0.0018(4) 0.0030(4) 0.0030(4) O(1) 0.014(2) 0.018(2) 0.015(2) 0.004(1) 0.001(1) 0.007(1) O(2) 0.018(2) 0.018(2) 0.012(1) 0.001(1) 0.003(1) 0.002(1) O(3) 0.046(2) 0.046(2) 0.028(2) 0.004(2) 0.013(2) 0.021(2) C(1) 0.043(3) 0.015(2) 0.031(3) 0.000(2) 0.005(2) 0.014(2) C(2) 0.019(3) 0.040(3) 0.052(3) 0.009(2) 0.018(2) 0.037(3) C(3) 0.062(4) 0.023(3) 0.023(3) 0.014(3) 0.021(2) 0.013(2) C(4) 0.042(3) 0.040(3) 0.029(3) -0.013(3) -0.009(2) 0.027(2) C(5) 0.037(3) 0.045(3) 0.052(4) 0.030(3) 0.029(3) 0.040(3) C(6) 0.013(2) 0.012(2) 0.012(2) 0.002(2) 0.004(2) 0.007(2) C(7) 0.011(2) 0.013(2) 0.015(2) 0.003(2) 0.005(2) 0.006(2) C(8) 0.011(2) 0.013(2) 0.012(2) 0.000(2) 0.001(1) 0.005(2) C(9) 0.014(2) 0.011(2) 0.010(2) 0.001(2) 0.005(2) 0.003(1) C(10) 0.015(2) 0.009(2) 0.016(2) -0.001(2) 0.001(2) 0.002(2) C(11) 0.020(2) 0.022(3) 0.027(3) 0.003(2) 0.008(2) 0.008(2) C(12) 0.028(3) 0.038(3) 0.031(3) -0.003(2) 0.015(2) 0.013(2) C(13) 0.042(3) 0.023(3) 0.027(3) -0.006(2) 0.008(2) 0.013(2) C(14) 0.044(3) 0.020(3) 0.031(3) 0.008(2) 0.009(2) 0.017(2) C(15) 0.022(2) 0.021(2) 0.028(3) 0.006(2) 0.010(2) 0.012(2) C(16) 0.013(2) 0.011(2) 0.014(2) 0.004(2) 0.004(2) 0.002(2) C(17) 0.013(2) 0.018(2) 0.021(2) 0.005(2) 0.005(2) 0.010(2) C(18) 0.014(2) 0.012(2) 0.042(3) 0.001(2) 0.009(2) 0.012(2) C(19) 0.024(3) 0.020(3) 0.023(3) -0.003(2) -0.002(2) 0.000(2) C(20) 0.039(3) 0.030(3) 0.016(3) -0.003(2) -0.002(2) 0.005(2) C(21) 0.028(3) 0.017(2) 0.021(2) -0.001(2) 0.003(2) 0.010(2) C(22) 0.013(2) 0.016(2) 0.009(2) 0.001(2) 0.002(1) 0.007(2) C(23) 0.015(2) 0.014(2) 0.020(2) 0.003(2) 0.005(2) 0.007(2) C(24) 0.020(2) 0.011(2) 0.021(2) -0.001(2) 0.005(2) 0.004(2) C(25) 0.016(2) 0.022(2) 0.016(2) -0.006(2) -0.001(2) 0.007(2) C(26) 0.012(2) 0.021(2) 0.021(2) -0.001(2) -0.001(2) 0.004(2) C(27) 0.017(2) 0.012(2) 0.020(2) 0.002(2) 0.004(2) 0.002(2) C(28) 0.010(2) 0.012(2) 0.022(2) 0.004(2) 0.004(2) 0.003(2) C(29) 0.017(2) 0.017(2) 0.022(2) 0.006(2) 0.003(2) 0.004(2) C(30) 0.020(2) 0.022(3) 0.026(3) 0.004(2) -0.003(2) 0.001(2) C(31) 0.012(2) 0.024(3) 0.043(3) -0.002(2) 0.004(2) 0.002(2) C(32) 0.020(3) 0.028(3) 0.041(3) -0.002(2) 0.012(2) 0.013(2) C(33) 0.017(2) 0.022(2) 0.025(2) 0.005(2) 0.008(2) 0.007(2) C(34) 0.017(2) 0.013(2) 0.012(2) 0.000(2) 0.000(2) 0.003(2) C(35) 0.026(3) 0.016(2) 0.023(2) 0.005(2) 0.006(2) 0.006(2) C(36) 0.040(3) 0.025(3) 0.020(3) 0.000(2) 0.010(2) 0.010(2) C(37) 0.047(3) 0.020(3) 0.021(3) 0.005(2) 0.000(2) 0.010(2) C(38) 0.036(3) 0.019(3) 0.039(3) 0.013(2) 0.003(2) 0.011(2) C(39) 0.023(3) 0.019(2) 0.033(3) 0.005(2) 0.009(2) 0.011(2) C(40) 0.011(2) 0.016(2) 0.012(2) 0.004(2) -0.001(2) 0.001(2) C(41) 0.019(2) 0.020(2) 0.021(2) -0.001(2) 0.001(2) 0.004(2) C(42) 0.025(3) 0.034(3) 0.022(3) 0.009(2) -0.005(2) 0.006(2) C(43) 0.025(3) 0.032(3) 0.029(3) 0.001(2) -0.014(2) -0.001(2) C(44) 0.030(3) 0.023(3) 0.050(4) -0.015(2) -0.016(2) 0.008(2) C(45) 0.024(3) 0.024(3) 0.037(3) -0.004(2) -0.006(2) 0.014(2) C(46) 0.065(5) 0.091(6) 0.049(4) 0.043(4) 0.010(3) -0.012(4) C(47) 0.055(4) 0.040(4) 0.035(3) 0.001(3) 0.019(3) 0.011(2) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS' _computing_cell_refinement 'PROCESS' _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 Co(1) C(1) 2.062(5) . . yes Co(1) C(2) 2.046(5) . . yes Co(1) C(3) 2.052(4) . . yes Co(1) C(4) 2.060(5) . . yes Co(1) C(5) 2.055(5) . . yes Co(1) C(6) 1.972(4) . . yes Co(1) C(7) 1.985(4) . . yes Co(1) C(8) 1.987(4) . . yes Co(1) C(9) 1.966(4) . . yes P(1) O(1) 1.487(3) . . yes P(1) C(6) 1.783(4) . . yes P(1) C(10) 1.810(4) . . yes P(1) C(16) 1.801(4) . . yes P(2) O(2) 1.499(3) . . yes P(2) C(8) 1.782(4) . . yes P(2) C(28) 1.809(5) . . yes P(2) C(34) 1.811(4) . . yes O(3) C(47) 1.397(7) . . yes C(1) C(2) 1.408(8) . . yes C(1) C(5) 1.417(8) . . yes C(2) C(3) 1.414(8) . . yes C(3) C(4) 1.385(8) . . yes C(4) C(5) 1.409(8) . . yes C(6) C(7) 1.467(6) . . yes C(6) C(9) 1.462(6) . . yes C(7) C(8) 1.466(6) . . yes C(7) C(22) 1.474(6) . . yes C(8) C(9) 1.461(5) . . yes C(9) C(40) 1.482(5) . . yes C(10) C(11) 1.396(6) . . yes C(10) C(15) 1.384(6) . . yes C(11) C(12) 1.387(7) . . yes C(12) C(13) 1.375(8) . . yes C(13) C(14) 1.373(7) . . yes C(14) C(15) 1.389(6) . . yes C(16) C(17) 1.401(6) . . yes C(16) C(21) 1.388(6) . . yes C(17) C(18) 1.395(6) . . yes C(18) C(19) 1.381(7) . . yes C(19) C(20) 1.390(7) . . yes C(20) C(21) 1.393(7) . . yes C(22) C(23) 1.405(6) . . yes C(22) C(27) 1.393(6) . . yes C(23) C(24) 1.393(6) . . yes C(24) C(25) 1.377(6) . . yes C(25) C(26) 1.394(6) . . yes C(26) C(27) 1.397(6) . . yes C(28) C(29) 1.378(6) . . yes C(28) C(33) 1.399(6) . . yes C(29) C(30) 1.385(7) . . yes C(30) C(31) 1.368(7) . . yes C(31) C(32) 1.392(7) . . yes C(32) C(33) 1.390(7) . . yes C(34) C(35) 1.383(6) . . yes C(34) C(39) 1.386(6) . . yes C(35) C(36) 1.392(7) . . yes C(36) C(37) 1.373(7) . . yes C(37) C(38) 1.366(7) . . yes C(38) C(39) 1.391(7) . . yes C(40) C(41) 1.398(6) . . yes C(40) C(45) 1.388(6) . . yes C(41) C(42) 1.402(6) . . yes C(42) C(43) 1.370(7) . . yes C(43) C(44) 1.388(7) . . yes C(44) C(45) 1.396(7) . . yes C(46) C(47) 1.464(9) . . 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 C(1) Co(1) C(2) 40.1(2) . 1_555 1_555 yes C(1) Co(1) C(3) 68.0(2) . 1_555 1_555 yes C(1) Co(1) C(4) 67.6(2) . 1_555 1_555 yes C(1) Co(1) C(5) 40.3(2) . 1_555 1_555 yes C(1) Co(1) C(6) 124.0(2) . 1_555 1_555 yes C(1) Co(1) C(7) 162.7(2) . 1_555 1_555 yes C(1) Co(1) C(8) 150.4(2) . 1_555 1_555 yes C(1) Co(1) C(9) 118.5(2) . 1_555 1_555 yes C(2) Co(1) C(3) 40.4(2) . 1_555 1_555 yes C(2) Co(1) C(4) 66.7(2) . 1_555 1_555 yes C(2) Co(1) C(5) 66.9(2) . 1_555 1_555 yes C(2) Co(1) C(6) 155.8(2) . 1_555 1_555 yes C(2) Co(1) C(7) 156.4(2) . 1_555 1_555 yes C(2) Co(1) C(8) 120.5(2) . 1_555 1_555 yes C(2) Co(1) C(9) 120.2(2) . 1_555 1_555 yes C(3) Co(1) C(4) 39.3(2) . 1_555 1_555 yes C(3) Co(1) C(5) 67.0(2) . 1_555 1_555 yes C(3) Co(1) C(6) 163.8(2) . 1_555 1_555 yes C(3) Co(1) C(7) 122.0(2) . 1_555 1_555 yes C(3) Co(1) C(8) 112.7(2) . 1_555 1_555 yes C(3) Co(1) C(9) 144.6(2) . 1_555 1_555 yes C(4) Co(1) C(5) 40.1(2) . 1_555 1_555 yes C(4) Co(1) C(6) 130.6(2) . 1_555 1_555 yes C(4) Co(1) C(7) 110.0(2) . 1_555 1_555 yes C(4) Co(1) C(8) 132.9(2) . 1_555 1_555 yes C(4) Co(1) C(9) 172.9(2) . 1_555 1_555 yes C(5) Co(1) C(6) 113.8(2) . 1_555 1_555 yes C(5) Co(1) C(7) 126.9(2) . 1_555 1_555 yes C(5) Co(1) C(8) 169.2(2) . 1_555 1_555 yes C(5) Co(1) C(9) 142.2(2) . 1_555 1_555 yes C(6) Co(1) C(7) 43.5(2) . 1_555 1_555 yes C(6) Co(1) C(8) 63.2(2) . 1_555 1_555 yes C(6) Co(1) C(9) 43.6(2) . 1_555 1_555 yes C(7) Co(1) C(8) 43.3(2) . 1_555 1_555 yes C(7) Co(1) C(9) 63.0(2) . 1_555 1_555 yes C(8) Co(1) C(9) 43.4(2) . 1_555 1_555 yes O(1) P(1) C(6) 116.0(2) . 1_555 1_555 yes O(1) P(1) C(10) 112.7(2) . 1_555 1_555 yes O(1) P(1) C(16) 112.5(2) . 1_555 1_555 yes C(6) P(1) C(10) 102.7(2) . 1_555 1_555 yes C(6) P(1) C(16) 104.8(2) . 1_555 1_555 yes C(10) P(1) C(16) 107.3(2) . 1_555 1_555 yes O(2) P(2) C(8) 114.6(2) . 1_555 1_555 yes O(2) P(2) C(28) 112.7(2) . 1_555 1_555 yes O(2) P(2) C(34) 112.1(2) . 1_555 1_555 yes C(8) P(2) C(28) 105.1(2) . 1_555 1_555 yes C(8) P(2) C(34) 105.9(2) . 1_555 1_555 yes C(28) P(2) C(34) 105.8(2) . 1_555 1_555 yes Co(1) C(1) C(2) 69.3(3) . 1_555 1_555 yes Co(1) C(1) C(5) 69.6(3) . 1_555 1_555 yes C(2) C(1) C(5) 106.2(5) . 1_555 1_555 yes Co(1) C(2) C(1) 70.6(3) . 1_555 1_555 yes Co(1) C(2) C(3) 70.0(3) . 1_555 1_555 yes C(1) C(2) C(3) 109.2(5) . 1_555 1_555 yes Co(1) C(3) C(2) 69.6(3) . 1_555 1_555 yes Co(1) C(3) C(4) 70.6(3) . 1_555 1_555 yes C(2) C(3) C(4) 107.6(4) . 1_555 1_555 yes Co(1) C(4) C(3) 70.0(3) . 1_555 1_555 yes Co(1) C(4) C(5) 69.8(3) . 1_555 1_555 yes C(3) C(4) C(5) 108.5(5) . 1_555 1_555 yes Co(1) C(5) C(1) 70.2(3) . 1_555 1_555 yes Co(1) C(5) C(4) 70.2(3) . 1_555 1_555 yes C(1) C(5) C(4) 108.6(4) . 1_555 1_555 yes Co(1) C(6) P(1) 133.1(2) . 1_555 1_555 yes Co(1) C(6) C(7) 68.7(2) . 1_555 1_555 yes Co(1) C(6) C(9) 68.0(2) . 1_555 1_555 yes P(1) C(6) C(7) 134.6(3) . 1_555 1_555 yes P(1) C(6) C(9) 133.4(3) . 1_555 1_555 yes C(7) C(6) C(9) 89.7(3) . 1_555 1_555 yes Co(1) C(7) C(6) 67.8(2) . 1_555 1_555 yes Co(1) C(7) C(8) 68.4(2) . 1_555 1_555 yes Co(1) C(7) C(22) 126.7(3) . 1_555 1_555 yes C(6) C(7) C(8) 90.1(3) . 1_555 1_555 yes C(6) C(7) C(22) 133.5(4) . 1_555 1_555 yes C(8) C(7) C(22) 135.9(4) . 1_555 1_555 yes Co(1) C(8) P(2) 124.3(2) . 1_555 1_555 yes Co(1) C(8) C(7) 68.3(2) . 1_555 1_555 yes Co(1) C(8) C(9) 67.5(2) . 1_555 1_555 yes P(2) C(8) C(7) 136.2(3) . 1_555 1_555 yes P(2) C(8) C(9) 134.0(3) . 1_555 1_555 yes C(7) C(8) C(9) 89.8(3) . 1_555 1_555 yes Co(1) C(9) C(6) 68.4(2) . 1_555 1_555 yes Co(1) C(9) C(8) 69.1(2) . 1_555 1_555 yes Co(1) C(9) C(40) 131.9(3) . 1_555 1_555 yes C(6) C(9) C(8) 90.5(3) . 1_555 1_555 yes C(6) C(9) C(40) 133.7(4) . 1_555 1_555 yes C(8) C(9) C(40) 133.7(4) . 1_555 1_555 yes P(1) C(10) C(11) 118.8(3) . 1_555 1_555 yes P(1) C(10) C(15) 122.5(3) . 1_555 1_555 yes C(11) C(10) C(15) 118.6(4) . 1_555 1_555 yes C(10) C(11) C(12) 119.8(4) . 1_555 1_555 yes C(11) C(12) C(13) 121.0(5) . 1_555 1_555 yes C(12) C(13) C(14) 119.5(4) . 1_555 1_555 yes C(13) C(14) C(15) 120.2(5) . 1_555 1_555 yes C(10) C(15) C(14) 120.9(4) . 1_555 1_555 yes P(1) C(16) C(17) 117.6(3) . 1_555 1_555 yes P(1) C(16) C(21) 122.7(3) . 1_555 1_555 yes C(17) C(16) C(21) 119.6(4) . 1_555 1_555 yes C(16) C(17) C(18) 119.7(4) . 1_555 1_555 yes C(17) C(18) C(19) 120.2(4) . 1_555 1_555 yes C(18) C(19) C(20) 120.5(4) . 1_555 1_555 yes C(19) C(20) C(21) 119.6(4) . 1_555 1_555 yes C(16) C(21) C(20) 120.4(4) . 1_555 1_555 yes C(7) C(22) C(23) 121.0(4) . 1_555 1_555 yes C(7) C(22) C(27) 120.0(4) . 1_555 1_555 yes C(23) C(22) C(27) 119.0(4) . 1_555 1_555 yes C(22) C(23) C(24) 120.3(4) . 1_555 1_555 yes C(23) C(24) C(25) 120.4(4) . 1_555 1_555 yes C(24) C(25) C(26) 119.8(4) . 1_555 1_555 yes C(25) C(26) C(27) 120.4(4) . 1_555 1_555 yes C(22) C(27) C(26) 120.1(4) . 1_555 1_555 yes P(2) C(28) C(29) 123.6(3) . 1_555 1_555 yes P(2) C(28) C(33) 116.8(3) . 1_555 1_555 yes C(29) C(28) C(33) 119.6(4) . 1_555 1_555 yes C(28) C(29) C(30) 120.1(4) . 1_555 1_555 yes C(29) C(30) C(31) 121.2(4) . 1_555 1_555 yes C(30) C(31) C(32) 119.1(4) . 1_555 1_555 yes C(31) C(32) C(33) 120.6(4) . 1_555 1_555 yes C(28) C(33) C(32) 119.4(4) . 1_555 1_555 yes P(2) C(34) C(35) 123.1(3) . 1_555 1_555 yes P(2) C(34) C(39) 117.9(3) . 1_555 1_555 yes C(35) C(34) C(39) 118.8(4) . 1_555 1_555 yes C(34) C(35) C(36) 120.1(4) . 1_555 1_555 yes C(35) C(36) C(37) 120.4(4) . 1_555 1_555 yes C(36) C(37) C(38) 120.1(4) . 1_555 1_555 yes C(37) C(38) C(39) 120.0(4) . 1_555 1_555 yes C(34) C(39) C(38) 120.7(4) . 1_555 1_555 yes C(9) C(40) C(41) 118.9(4) . 1_555 1_555 yes C(9) C(40) C(45) 122.3(4) . 1_555 1_555 yes C(41) C(40) C(45) 118.8(4) . 1_555 1_555 yes C(40) C(41) C(42) 121.0(4) . 1_555 1_555 yes C(41) C(42) C(43) 119.9(4) . 1_555 1_555 yes C(42) C(43) C(44) 119.4(4) . 1_555 1_555 yes C(43) C(44) C(45) 121.4(5) . 1_555 1_555 yes C(40) C(45) C(44) 119.6(4) . 1_555 1_555 yes O(3) C(47) C(46) 113.6(5) . 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 Co(1) C(1) C(2) C(3) -59.6(3) 1_555 1_555 1_555 1_555 yes Co(1) C(1) C(5) C(4) 59.9(3) 1_555 1_555 1_555 1_555 yes Co(1) C(2) C(1) C(5) 60.1(3) 1_555 1_555 1_555 1_555 yes Co(1) C(2) C(3) C(4) -60.7(3) 1_555 1_555 1_555 1_555 yes Co(1) C(3) C(2) C(1) 59.9(3) 1_555 1_555 1_555 1_555 yes Co(1) C(3) C(4) C(5) -59.3(3) 1_555 1_555 1_555 1_555 yes Co(1) C(4) C(3) C(2) 60.0(3) 1_555 1_555 1_555 1_555 yes Co(1) C(4) C(5) C(1) -59.9(3) 1_555 1_555 1_555 1_555 yes Co(1) C(5) C(1) C(2) -60.0(3) 1_555 1_555 1_555 1_555 yes Co(1) C(5) C(4) C(3) 59.5(3) 1_555 1_555 1_555 1_555 yes Co(1) C(6) P(1) O(1) -47.9(4) 1_555 1_555 1_555 1_555 yes Co(1) C(6) P(1) C(10) -171.2(3) 1_555 1_555 1_555 1_555 yes Co(1) C(6) P(1) C(16) 76.8(3) 1_555 1_555 1_555 1_555 yes Co(1) C(6) C(7) C(8) -66.5(2) 1_555 1_555 1_555 1_555 yes Co(1) C(6) C(7) C(22) 120.2(5) 1_555 1_555 1_555 1_555 yes Co(1) C(6) C(9) C(8) 67.2(2) 1_555 1_555 1_555 1_555 yes Co(1) C(6) C(9) C(40) -128.1(5) 1_555 1_555 1_555 1_555 yes Co(1) C(7) C(6) P(1) -130.2(4) 1_555 1_555 1_555 1_555 yes Co(1) C(7) C(6) C(9) 66.4(2) 1_555 1_555 1_555 1_555 yes Co(1) C(7) C(8) P(2) 117.5(4) 1_555 1_555 1_555 1_555 yes Co(1) C(7) C(8) C(9) -65.8(2) 1_555 1_555 1_555 1_555 yes Co(1) C(7) C(22) C(23) -106.3(4) 1_555 1_555 1_555 1_555 yes Co(1) C(7) C(22) C(27) 75.8(5) 1_555 1_555 1_555 1_555 yes Co(1) C(8) P(2) O(2) 52.9(3) 1_555 1_555 1_555 1_555 yes Co(1) C(8) P(2) C(28) -71.3(3) 1_555 1_555 1_555 1_555 yes Co(1) C(8) P(2) C(34) 177.0(2) 1_555 1_555 1_555 1_555 yes Co(1) C(8) C(7) C(6) 65.9(2) 1_555 1_555 1_555 1_555 yes Co(1) C(8) C(7) C(22) -121.1(5) 1_555 1_555 1_555 1_555 yes Co(1) C(8) C(9) C(6) -66.6(2) 1_555 1_555 1_555 1_555 yes Co(1) C(8) C(9) C(40) 128.7(5) 1_555 1_555 1_555 1_555 yes Co(1) C(9) C(6) P(1) 129.2(4) 1_555 1_555 1_555 1_555 yes Co(1) C(9) C(6) C(7) -67.1(2) 1_555 1_555 1_555 1_555 yes Co(1) C(9) C(8) P(2) -116.7(4) 1_555 1_555 1_555 1_555 yes Co(1) C(9) C(8) C(7) 66.5(2) 1_555 1_555 1_555 1_555 yes Co(1) C(9) C(40) C(41) 173.4(3) 1_555 1_555 1_555 1_555 yes Co(1) C(9) C(40) C(45) -7.2(6) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(1) -32.3(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(2) -73.6(6) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(3) 102.0(7) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(4) 56.2(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(5) 12.6(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(7) 131.9(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(8) -178.9(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(9) -129.5(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) C(7) C(8) 163.3(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) C(7) C(22) -10.0(7) 1_555 1_555 1_555 1_555 yes P(1) C(6) C(9) C(8) -163.6(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) C(9) C(40) 1.1(7) 1_555 1_555 1_555 1_555 yes P(1) C(10) C(11) C(12) -178.8(4) 1_555 1_555 1_555 1_555 yes P(1) C(10) C(15) C(14) 179.5(4) 1_555 1_555 1_555 1_555 yes P(1) C(16) C(17) C(18) -176.2(3) 1_555 1_555 1_555 1_555 yes P(1) C(16) C(21) C(20) 177.0(4) 1_555 1_555 1_555 1_555 yes P(2) C(8) Co(1) C(1) 66.2(5) 1_555 1_555 1_555 1_555 yes P(2) C(8) Co(1) C(2) 25.8(4) 1_555 1_555 1_555 1_555 yes P(2) C(8) Co(1) C(3) -18.8(3) 1_555 1_555 1_555 1_555 yes P(2) C(8) Co(1) C(4) -59.7(4) 1_555 1_555 1_555 1_555 yes P(2) C(8) Co(1) C(5) -104.9(10) 1_555 1_555 1_555 1_555 yes P(2) C(8) Co(1) C(6) 178.6(3) 1_555 1_555 1_555 1_555 yes P(2) C(8) Co(1) C(7) -131.9(4) 1_555 1_555 1_555 1_555 yes P(2) C(8) Co(1) C(9) 128.9(4) 1_555 1_555 1_555 1_555 yes P(2) C(8) C(7) C(6) -176.6(4) 1_555 1_555 1_555 1_555 yes P(2) C(8) C(7) C(22) -3.6(8) 1_555 1_555 1_555 1_555 yes P(2) C(8) C(9) C(6) 176.7(4) 1_555 1_555 1_555 1_555 yes P(2) C(8) C(9) C(40) 12.0(7) 1_555 1_555 1_555 1_555 yes P(2) C(28) C(29) C(30) 179.2(3) 1_555 1_555 1_555 1_555 yes P(2) C(28) C(33) C(32) -177.8(4) 1_555 1_555 1_555 1_555 yes P(2) C(34) C(35) C(36) -175.2(4) 1_555 1_555 1_555 1_555 yes P(2) C(34) C(39) C(38) 175.5(4) 1_555 1_555 1_555 1_555 yes O(1) P(1) C(6) C(7) 55.1(5) 1_555 1_555 1_555 1_555 yes O(1) P(1) C(6) C(9) -148.1(4) 1_555 1_555 1_555 1_555 yes O(1) P(1) C(10) C(11) 34.7(4) 1_555 1_555 1_555 1_555 yes O(1) P(1) C(10) C(15) -144.9(4) 1_555 1_555 1_555 1_555 yes O(1) P(1) C(16) C(17) 41.7(4) 1_555 1_555 1_555 1_555 yes O(1) P(1) C(16) C(21) -135.4(4) 1_555 1_555 1_555 1_555 yes O(2) P(2) C(8) C(7) -40.8(5) 1_555 1_555 1_555 1_555 yes O(2) P(2) C(8) C(9) 143.8(4) 1_555 1_555 1_555 1_555 yes O(2) P(2) C(28) C(29) 152.4(3) 1_555 1_555 1_555 1_555 yes O(2) P(2) C(28) C(33) -28.8(4) 1_555 1_555 1_555 1_555 yes O(2) P(2) C(34) C(35) 108.7(4) 1_555 1_555 1_555 1_555 yes O(2) P(2) C(34) C(39) -66.7(4) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(2) C(3) 119.9(4) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(3) C(2) -37.0(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(3) C(4) 81.1(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(4) C(3) -82.1(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(4) C(5) 37.5(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(5) C(4) -119.3(4) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(6) C(7) -164.1(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(6) C(9) 97.2(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(7) C(6) 49.5(7) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(7) C(8) 148.9(6) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(7) C(22) -79.1(7) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(8) C(7) -161.8(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(8) C(9) -62.7(4) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(9) C(6) -110.7(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(9) C(8) 150.1(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(9) C(40) 19.5(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(3) -119.9(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(4) -82.4(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(5) -38.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(6) 58.2(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(7) -169.4(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(8) 150.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(9) 99.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -0.8(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(2) 38.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(3) 82.6(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(4) 119.3(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(6) -115.1(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(7) -163.8(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(8) 173.2(9) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(9) -71.4(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -0.4(5) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(1) C(5) -117.3(5) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(3) C(4) 118.2(4) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(4) C(3) -38.4(3) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(4) C(5) 81.2(3) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(5) C(4) -80.8(3) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(6) C(7) 154.5(4) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(6) C(9) 55.9(5) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(7) C(6) -154.0(4) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(7) C(8) -54.5(5) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(7) C(22) 77.5(6) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(8) C(7) 157.7(3) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(8) C(9) -103.1(3) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(9) C(6) -156.9(3) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(9) C(8) 103.8(3) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(9) C(40) -26.8(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(3) 37.3(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(4) 79.9(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(5) 117.3(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(6) -155.2(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(7) 165.7(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(8) -60.2(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(9) -104.1(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) -0.1(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) Co(1) C(4) -118.2(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) Co(1) C(5) -80.8(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) Co(1) C(6) -177.2(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) Co(1) C(7) 158.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) Co(1) C(8) 110.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) Co(1) C(9) 71.6(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 0.7(5) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(1) C(5) -80.0(3) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(4) C(5) 119.6(4) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(5) C(4) -36.8(3) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(6) C(7) -29.9(7) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(6) C(9) -128.5(7) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(7) C(6) 170.6(3) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(7) C(8) -90.0(3) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(7) C(22) 42.0(4) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(8) C(7) 113.2(3) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(8) C(9) -147.7(3) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(9) C(6) 157.8(3) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(9) C(8) 58.5(4) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(9) C(40) -72.1(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) Co(1) C(4) 37.5(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Co(1) C(5) 81.2(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Co(1) C(6) 178.1(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Co(1) C(7) -49.5(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) Co(1) C(8) -89.9(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Co(1) C(9) -140.6(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 0.5(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) Co(1) C(5) -119.6(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) Co(1) C(6) 161.6(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) Co(1) C(7) 116.3(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) Co(1) C(8) 72.3(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) Co(1) C(9) 127(1) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(1) C(5) -37.3(3) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(6) C(7) -75.6(3) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(6) C(9) -174.3(3) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(7) C(6) 128.5(3) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(7) C(8) -132.1(3) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(7) C(22) -0.1(4) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(8) C(7) 72.3(3) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(8) C(9) 171.4(3) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(9) C(6) 37(1) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(9) C(8) -61(1) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(9) C(40) 167(1) 1_555 1_555 1_555 1_555 yes C(4) C(3) Co(1) C(5) 37.4(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) Co(1) C(6) -59.1(8) 1_555 1_555 1_555 1_555 yes C(4) C(3) Co(1) C(7) -82.9(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) Co(1) C(8) -130.9(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) Co(1) C(9) -170.3(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) Co(1) C(6) 125.5(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) Co(1) C(7) 76.8(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) Co(1) C(8) 53(1) 1_555 1_555 1_555 1_555 yes C(4) C(5) Co(1) C(9) 169.2(3) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(6) C(7) -119.3(3) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(6) C(9) 142.1(3) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(7) C(6) 86.7(3) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(7) C(8) -173.9(3) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(7) C(22) -41.9(5) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(8) C(7) 27(1) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(8) C(9) 126.2(10) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(9) C(6) -66.5(4) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(9) C(8) -165.7(3) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(9) C(40) 63.6(5) 1_555 1_555 1_555 1_555 yes C(5) C(1) Co(1) C(6) 87.5(3) 1_555 1_555 1_555 1_555 yes C(5) C(1) Co(1) C(7) 48.4(7) 1_555 1_555 1_555 1_555 yes C(5) C(1) Co(1) C(8) -177.4(3) 1_555 1_555 1_555 1_555 yes C(5) C(1) Co(1) C(9) 138.6(3) 1_555 1_555 1_555 1_555 yes C(5) C(4) Co(1) C(6) -78.8(4) 1_555 1_555 1_555 1_555 yes C(5) C(4) Co(1) C(7) -124.0(3) 1_555 1_555 1_555 1_555 yes C(5) C(4) Co(1) C(8) -168.1(3) 1_555 1_555 1_555 1_555 yes C(5) C(4) Co(1) C(9) -112(1) 1_555 1_555 1_555 1_555 yes C(6) Co(1) C(7) C(8) 99.4(3) 1_555 1_555 1_555 1_555 yes C(6) Co(1) C(7) C(22) -128.6(5) 1_555 1_555 1_555 1_555 yes C(6) Co(1) C(8) C(7) -49.5(2) 1_555 1_555 1_555 1_555 yes C(6) Co(1) C(8) C(9) 49.7(2) 1_555 1_555 1_555 1_555 yes C(6) Co(1) C(9) C(8) -99.3(3) 1_555 1_555 1_555 1_555 yes C(6) Co(1) C(9) C(40) 130.1(5) 1_555 1_555 1_555 1_555 yes C(6) P(1) C(10) C(11) 160.3(3) 1_555 1_555 1_555 1_555 yes C(6) P(1) C(10) C(15) -19.3(4) 1_555 1_555 1_555 1_555 yes C(6) P(1) C(16) C(17) -85.2(3) 1_555 1_555 1_555 1_555 yes C(6) P(1) C(16) C(21) 97.7(4) 1_555 1_555 1_555 1_555 yes C(6) C(7) Co(1) C(8) -99.4(3) 1_555 1_555 1_555 1_555 yes C(6) C(7) Co(1) C(9) -49.9(2) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) 0.1(3) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(22) C(23) 160.4(4) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(22) C(27) -17.5(7) 1_555 1_555 1_555 1_555 yes C(6) C(9) Co(1) C(7) 49.8(2) 1_555 1_555 1_555 1_555 yes C(6) C(9) Co(1) C(8) 99.3(3) 1_555 1_555 1_555 1_555 yes C(6) C(9) C(8) C(7) -0.1(3) 1_555 1_555 1_555 1_555 yes C(6) C(9) C(40) C(41) -86.5(6) 1_555 1_555 1_555 1_555 yes C(6) C(9) C(40) C(45) 92.9(6) 1_555 1_555 1_555 1_555 yes C(7) Co(1) C(6) C(9) -98.7(3) 1_555 1_555 1_555 1_555 yes C(7) Co(1) C(8) C(9) 99.2(3) 1_555 1_555 1_555 1_555 yes C(7) Co(1) C(9) C(8) -49.5(2) 1_555 1_555 1_555 1_555 yes C(7) Co(1) C(9) C(40) 179.9(4) 1_555 1_555 1_555 1_555 yes C(7) C(6) Co(1) C(8) 49.3(2) 1_555 1_555 1_555 1_555 yes C(7) C(6) Co(1) C(9) 98.7(3) 1_555 1_555 1_555 1_555 yes C(7) C(6) P(1) C(10) -68.2(4) 1_555 1_555 1_555 1_555 yes C(7) C(6) P(1) C(16) 179.8(4) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(9) C(8) 0.1(3) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(9) C(40) 164.8(4) 1_555 1_555 1_555 1_555 yes C(7) C(8) Co(1) C(9) -99.2(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) P(2) C(28) -165.0(4) 1_555 1_555 1_555 1_555 yes C(7) C(8) P(2) C(34) 83.3(4) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(40) -164.8(4) 1_555 1_555 1_555 1_555 yes C(7) C(22) C(23) C(24) -179.3(4) 1_555 1_555 1_555 1_555 yes C(7) C(22) C(27) C(26) 180.0(4) 1_555 1_555 1_555 1_555 yes C(8) Co(1) C(6) C(9) -49.4(2) 1_555 1_555 1_555 1_555 yes C(8) Co(1) C(7) C(22) 132.0(5) 1_555 1_555 1_555 1_555 yes C(8) Co(1) C(9) C(40) -130.6(5) 1_555 1_555 1_555 1_555 yes C(8) P(2) C(28) C(29) -82.2(4) 1_555 1_555 1_555 1_555 yes C(8) P(2) C(28) C(33) 96.6(3) 1_555 1_555 1_555 1_555 yes C(8) P(2) C(34) C(35) -16.9(4) 1_555 1_555 1_555 1_555 yes C(8) P(2) C(34) C(39) 167.6(3) 1_555 1_555 1_555 1_555 yes C(8) C(7) Co(1) C(9) 49.5(2) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(6) C(9) -0.1(3) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(22) C(23) -9.9(7) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(22) C(27) 172.2(4) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(40) C(41) 72.1(6) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(40) C(45) -108.5(6) 1_555 1_555 1_555 1_555 yes C(9) Co(1) C(7) C(22) -178.5(4) 1_555 1_555 1_555 1_555 yes C(9) C(6) P(1) C(10) 88.6(4) 1_555 1_555 1_555 1_555 yes C(9) C(6) P(1) C(16) -23.4(4) 1_555 1_555 1_555 1_555 yes C(9) C(6) C(7) C(22) -173.4(4) 1_555 1_555 1_555 1_555 yes C(9) C(8) P(2) C(28) 19.6(4) 1_555 1_555 1_555 1_555 yes C(9) C(8) P(2) C(34) -92.1(4) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(22) 173.1(5) 1_555 1_555 1_555 1_555 yes C(9) C(40) C(41) C(42) 179.3(4) 1_555 1_555 1_555 1_555 yes C(9) C(40) C(45) C(44) -179.2(5) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(16) C(17) 166.2(3) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(16) C(21) -10.9(4) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -1.2(8) 1_555 1_555 1_555 1_555 yes C(10) C(15) C(14) C(13) -0.2(8) 1_555 1_555 1_555 1_555 yes C(11) C(10) P(1) C(16) -89.6(4) 1_555 1_555 1_555 1_555 yes C(11) C(10) C(15) C(14) -0.1(7) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 1.0(8) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(10) C(15) 0.8(7) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) -0.3(8) 1_555 1_555 1_555 1_555 yes C(15) C(10) P(1) C(16) 90.8(4) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -1.0(7) 1_555 1_555 1_555 1_555 yes C(16) C(21) C(20) C(19) -1.0(8) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(21) C(20) 0.0(7) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) 0.0(7) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(16) C(21) 1.0(6) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 1.0(8) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) 0.2(6) 1_555 1_555 1_555 1_555 yes C(22) C(27) C(26) C(25) -1.5(7) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(27) C(26) 2.0(6) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) 0.3(6) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(22) C(27) -1.3(6) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) 0.4(7) 1_555 1_555 1_555 1_555 yes C(28) P(2) C(34) C(35) -128.1(4) 1_555 1_555 1_555 1_555 yes C(28) P(2) C(34) C(39) 56.5(4) 1_555 1_555 1_555 1_555 yes C(28) C(29) C(30) C(31) -1.1(7) 1_555 1_555 1_555 1_555 yes C(28) C(33) C(32) C(31) -1.9(7) 1_555 1_555 1_555 1_555 yes C(29) C(28) P(2) C(34) 29.5(4) 1_555 1_555 1_555 1_555 yes C(29) C(28) C(33) C(32) 1.0(6) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) 0.2(7) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(28) C(33) 0.5(6) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) 1.3(8) 1_555 1_555 1_555 1_555 yes C(33) C(28) P(2) C(34) -151.6(3) 1_555 1_555 1_555 1_555 yes C(34) C(35) C(36) C(37) 0.3(7) 1_555 1_555 1_555 1_555 yes C(34) C(39) C(38) C(37) -0.5(8) 1_555 1_555 1_555 1_555 yes C(35) C(34) C(39) C(38) -0.2(7) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(38) -1.0(7) 1_555 1_555 1_555 1_555 yes C(36) C(35) C(34) C(39) 0.2(7) 1_555 1_555 1_555 1_555 yes C(36) C(37) C(38) C(39) 1.1(8) 1_555 1_555 1_555 1_555 yes C(40) C(41) C(42) C(43) 0.0(7) 1_555 1_555 1_555 1_555 yes C(40) C(45) C(44) C(43) 0.0(9) 1_555 1_555 1_555 1_555 yes C(41) C(40) C(45) C(44) 0.1(7) 1_555 1_555 1_555 1_555 yes C(41) C(42) C(43) C(44) 0.1(8) 1_555 1_555 1_555 1_555 yes C(42) C(41) C(40) C(45) -0.1(7) 1_555 1_555 1_555 1_555 yes C(42) C(43) C(44) C(45) -0.1(9) 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 O(1) C(17) 3.210(5) . 2_657 no O(1) C(31) 3.463(7) . 1_655 no O(1) C(18) 3.470(6) . 2_657 no O(2) O(3) 2.731(4) . 1_556 no O(2) C(24) 3.251(5) . 2_668 no O(2) C(25) 3.316(5) . 2_668 no O(2) C(47) 3.569(6) . 1_556 no O(3) C(41) 3.245(6) . . no O(3) C(42) 3.281(7) . . no C(4) C(21) 3.543(6) . 1_556 no C(5) C(17) 3.458(7) . 2_657 no C(33) C(46) 3.551(8) . 1_556 no C(43) C(43) 3.424(10) . 2_556 no #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_c4p4coce _database_code_CSD 183874 _audit_creation_date 'Fri Feb 1 23:22:00 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C50 H90 Ce2 Co2 N6 O42 P8 ' _chemical_formula_moiety '2(C25 H45 Ce1 Co1 N3 O21 P4) ' _chemical_formula_weight 2093.17 _chemical_melting_point >573 #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 18.845(3) _cell_length_b 20.469(4) _cell_length_c 21.270(8) _cell_angle_alpha 90 _cell_angle_beta 106.65(2) _cell_angle_gamma 90 _cell_volume 7860(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 120.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.769 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.812 _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 0.010000 _diffrn_reflns_number 14426 _diffrn_reflns_av_R_equivalents 0.034 _diffrn_reflns_theta_max 25.55 _diffrn_measured_fraction_theta_max 0.9545 _diffrn_reflns_theta_full 25.55 _diffrn_measured_fraction_theta_full 0.9545 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 14038 _reflns_number_gt 10968 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0413 _refine_ls_wR_factor_ref 0.0554 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 14038 _refine_ls_number_parameters 992 _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]' _refine_ls_shift/su_max 0.0041 _refine_diff_density_max 1.35 _refine_diff_density_min -1.14 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.00024(5) _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) ; 'Co' 'Co' 0.349 0.972 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ce' 'Ce' -0.249 2.633 ;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 Ce(1) Ce 0.16587(1) 0.12511(1) 0.18655(1) 0.01408(7) Uani 1.00 d . . . Ce(2) Ce 0.28657(1) 0.62446(1) 0.12611(1) 0.01734(7) Uani 1.00 d . . . Co(1) Co 0.18320(3) -0.12696(3) 0.09324(3) 0.0164(2) Uani 1.00 d . . . Co(2) Co 0.18637(3) 0.36289(3) 0.09709(3) 0.0172(2) Uani 1.00 d . . . P(1) P 0.30691(6) -0.00539(5) 0.16598(6) 0.0167(3) Uani 1.00 d . . . P(2) P 0.14331(6) -0.05770(5) 0.22973(6) 0.0153(3) Uani 1.00 d . . . P(3) P 0.18154(7) -0.24477(5) 0.20074(6) 0.0173(3) Uani 1.00 d . . . P(4) P 0.35212(7) -0.19432(5) 0.14210(6) 0.0176(3) Uani 1.00 d . . . P(5) P 0.31440(6) 0.25772(5) 0.18932(6) 0.0175(3) Uani 1.00 d . . . P(6) P 0.13341(6) 0.30843(5) 0.22347(6) 0.0164(3) Uani 1.00 d . . . P(7) P 0.17753(6) 0.49648(5) 0.19508(6) 0.0149(3) Uani 1.00 d . . . P(8) P 0.35604(6) 0.44363(5) 0.15408(6) 0.0148(3) Uani 1.00 d . . . O(1) O 0.2586(2) 0.0526(1) 0.1577(2) 0.0206(9) Uani 1.00 d . . . O(2) O 0.3530(2) -0.0079(1) 0.1156(2) 0.029(1) Uani 1.00 d . . . O(3) O 0.3667(2) -0.0116(1) 0.2333(2) 0.0258(9) Uani 1.00 d . . . O(4) O 0.1485(2) 0.0133(1) 0.2224(2) 0.0220(9) Uani 1.00 d . . . O(5) O 0.0642(2) -0.0870(1) 0.2104(2) 0.0214(9) Uani 1.00 d . . . O(6) O 0.1738(2) -0.0831(1) 0.3021(2) 0.0248(9) Uani 1.00 d . . . O(7) O 0.2242(2) -0.3003(1) 0.1868(2) 0.035(1) Uani 1.00 d . . . O(8) O 0.1827(2) -0.2394(2) 0.2744(2) 0.032(1) Uani 1.00 d . . . O(9) O 0.0967(2) -0.2449(1) 0.1656(2) 0.0247(9) Uani 1.00 d . . . O(10) O 0.3301(2) -0.2622(1) 0.1226(2) 0.0240(9) Uani 1.00 d . . . O(11) O 0.4210(2) -0.1868(2) 0.2034(2) 0.036(1) Uani 1.00 d . . . O(12) O 0.3777(2) -0.1544(2) 0.0897(2) 0.035(1) Uani 1.00 d . . . O(13) O 0.2688(2) 0.1976(1) 0.1733(2) 0.0205(8) Uani 1.00 d . . . O(14) O 0.3745(2) 0.2629(1) 0.1521(2) 0.0254(9) Uani 1.00 d . . . O(15) O 0.3592(2) 0.2663(1) 0.2630(2) 0.0261(9) Uani 1.00 d . . . O(16) O 0.1449(2) 0.2376(1) 0.2185(2) 0.0200(8) Uani 1.00 d . . . O(17) O 0.1457(2) 0.3307(2) 0.2965(2) 0.0256(9) Uani 1.00 d . . . O(18) O 0.0564(2) 0.3364(1) 0.1862(2) 0.0233(9) Uani 1.00 d . . . O(19) O 0.1960(2) 0.5531(1) 0.1600(2) 0.0198(8) Uani 1.00 d . . . O(20) O 0.0934(2) 0.4898(1) 0.1879(2) 0.0211(8) Uani 1.00 d . . . O(21) O 0.2140(2) 0.4966(1) 0.2707(2) 0.0214(8) Uani 1.00 d . . . O(22) O 0.3381(2) 0.5136(1) 0.1414(2) 0.0211(9) Uani 1.00 d . . . O(23) O 0.4166(2) 0.4291(2) 0.2208(2) 0.0241(9) Uani 1.00 d . . . O(24) O 0.3919(2) 0.4108(1) 0.1052(2) 0.0244(9) Uani 1.00 d . . . O(25) O 0.1557(2) 0.1427(2) 0.0641(2) 0.0284(10) Uani 1.00 d . . . O(26) O 0.0990(2) 0.0566(2) 0.0841(2) 0.0297(10) Uani 1.00 d . . . O(27) O 0.0999(3) 0.0773(2) -0.0157(2) 0.049(1) Uani 1.00 d . . . O(28) O 0.0324(2) 0.1705(2) 0.1168(2) 0.031(1) Uani 1.00 d . . . O(29) O 0.0387(2) 0.1185(2) 0.2060(2) 0.0269(9) Uani 1.00 d . . . O(30) O -0.0692(2) 0.1501(2) 0.1439(2) 0.039(1) Uani 1.00 d . . . O(31) O 0.2771(2) 0.1174(2) 0.2905(2) 0.031(1) Uani 1.00 d . . . O(32) O 0.1745(2) 0.1293(1) 0.3151(2) 0.0259(9) Uani 1.00 d . . . O(33) O 0.2789(2) 0.1270(2) 0.3928(2) 0.047(1) Uani 1.00 d . . . O(34) O 0.2081(2) 0.5544(2) 0.0295(2) 0.0298(10) Uani 1.00 d . . . O(35) O 0.1538(2) 0.6420(2) 0.0502(2) 0.032(1) Uani 1.00 d . . . O(36) O 0.0891(2) 0.5662(2) -0.0135(2) 0.049(1) Uani 1.00 d . . . O(37) O 0.2877(2) 0.6670(2) 0.0047(2) 0.038(1) Uani 1.00 d . . . O(38) O 0.3846(2) 0.6176(2) 0.0637(2) 0.036(1) Uani 1.00 d . . . O(39) O 0.3882(3) 0.6662(2) -0.0265(2) 0.051(1) Uani 1.00 d . . . O(40) O 0.3389(2) 0.6061(2) 0.2537(2) 0.032(1) Uani 1.00 d . . . O(41) O 0.4220(2) 0.6371(2) 0.2084(2) 0.031(1) Uani 1.00 d . . . O(42) O 0.4529(2) 0.6190(2) 0.3134(2) 0.044(1) Uani 1.00 d . . . N(1) N 0.1184(2) 0.0916(2) 0.0431(2) 0.029(1) Uani 1.00 d . . . N(2) N -0.0017(2) 0.1459(2) 0.1546(2) 0.025(1) Uani 1.00 d . . . N(3) N 0.2436(2) 0.1248(2) 0.3343(2) 0.026(1) Uani 1.00 d . . . N(4) N 0.1493(2) 0.5873(2) 0.0207(2) 0.032(1) Uani 1.00 d . . . N(5) N 0.3535(3) 0.6503(2) 0.0131(2) 0.030(1) Uani 1.00 d . . . N(6) N 0.4061(2) 0.6206(2) 0.2598(2) 0.028(1) Uani 1.00 d . . . C(1) C 0.0939(3) -0.0900(3) 0.0203(3) 0.031(1) Uani 1.00 d . . . C(2) C 0.0807(3) -0.1541(3) 0.0328(3) 0.034(1) Uani 1.00 d . . . C(3) C 0.1374(5) -0.1925(3) 0.0211(3) 0.055(2) Uani 1.00 d . . . C(4) C 0.1850(4) -0.1494(4) 0.0007(3) 0.060(2) Uani 1.00 d . . . C(5) C 0.1581(3) -0.0856(3) 0.0014(3) 0.039(2) Uani 1.00 d . . . C(6) C 0.2596(2) -0.0804(2) 0.1627(2) 0.017(1) Uani 1.00 d . . . C(7) C 0.1963(2) -0.1002(2) 0.1863(2) 0.015(1) Uani 1.00 d . . . C(8) C 0.2144(2) -0.1693(2) 0.1804(2) 0.016(1) Uani 1.00 d . . . C(9) C 0.2785(2) -0.1497(2) 0.1573(2) 0.017(1) Uani 1.00 d . . . C(10) C 0.3307(4) 0.0243(3) 0.0529(3) 0.050(2) Uani 1.00 d . . . C(11) C 0.3968(4) 0.0482(3) 0.0352(4) 0.056(2) Uani 1.00 d . . . C(12) C 0.4247(3) 0.0384(3) 0.2563(3) 0.035(2) Uani 1.00 d . . . C(13) C 0.4480(3) 0.0387(3) 0.3289(3) 0.036(2) Uani 1.00 d . . . C(14) C 0.0080(3) -0.0679(3) 0.1510(3) 0.030(1) Uani 1.00 d . . . C(15) C -0.0517(3) -0.0302(2) 0.1665(3) 0.028(1) Uani 1.00 d . . . C(16) C 0.2089(3) -0.0426(3) 0.3604(3) 0.043(2) Uani 1.00 d . . . C(17) C 0.2884(4) -0.0422(3) 0.3728(4) 0.062(2) Uani 1.00 d . . . C(18) C 0.2495(4) -0.2252(4) 0.3287(3) 0.056(2) Uani 1.00 d . . . C(19) C 0.2809(5) -0.2814(3) 0.3630(4) 0.079(3) Uani 1.00 d . . . C(20) C 0.0511(3) -0.3014(2) 0.1720(3) 0.035(2) Uani 1.00 d . . . C(21) C -0.0280(3) -0.2842(3) 0.1400(3) 0.039(2) Uani 1.00 d . . . C(22) C 0.4210(3) -0.2118(3) 0.2667(3) 0.036(2) Uani 1.00 d . . . C(23) C 0.4274(3) -0.1582(3) 0.3142(3) 0.040(2) Uani 1.00 d . . . C(24) C 0.3968(5) -0.1839(4) 0.0369(4) 0.082(3) Uani 1.00 d . . . C(25) C 0.4278(4) -0.1411(3) -0.0012(3) 0.044(2) Uani 1.00 d . . . C(26) C 0.1648(4) 0.2963(3) 0.0224(3) 0.041(2) Uani 1.00 d . . . C(27) C 0.1051(3) 0.3017(3) 0.0429(3) 0.043(2) Uani 1.00 d . . . C(28) C 0.0809(3) 0.3640(3) 0.0361(3) 0.037(2) Uani 1.00 d . . . C(29) C 0.1271(5) 0.4028(3) 0.0111(3) 0.060(2) Uani 1.00 d . . . C(30) C 0.1839(4) 0.3566(4) 0.0013(3) 0.061(2) Uani 1.00 d . . . C(31) C 0.2635(2) 0.3317(2) 0.1759(2) 0.017(1) Uani 1.00 d . . . C(32) C 0.1966(2) 0.3523(2) 0.1916(2) 0.016(1) Uani 1.00 d . . . C(33) C 0.2100(2) 0.4203(2) 0.1761(2) 0.016(1) Uani 1.00 d . . . C(34) C 0.2776(2) 0.3995(2) 0.1598(2) 0.016(1) Uani 1.00 d . . . C(35) C 0.3614(4) 0.2395(4) 0.0856(3) 0.058(2) Uani 1.00 d . . . C(36) C 0.4275(5) 0.2340(4) 0.0666(4) 0.067(3) Uani 1.00 d . . . C(37) C 0.4163(3) 0.2188(2) 0.2983(3) 0.036(2) Uani 1.00 d . . . C(38) C 0.4255(4) 0.2238(3) 0.3687(4) 0.068(2) Uani 1.00 d . . . C(39) C 0.2076(4) 0.3025(3) 0.3484(3) 0.045(2) Uani 1.00 d . . . C(40) C 0.2242(6) 0.3409(4) 0.4064(4) 0.084(3) Uani 1.00 d . . . C(41) C -0.0132(3) 0.3060(2) 0.1911(3) 0.024(1) Uani 1.00 d . . . C(42) C -0.0680(3) 0.3102(3) 0.1254(3) 0.037(2) Uani 1.00 d . . . C(43) C 0.0343(3) 0.5115(2) 0.1316(2) 0.027(1) Uani 1.00 d . . . C(44) C -0.0315(3) 0.5256(3) 0.1546(3) 0.036(2) Uani 1.00 d . . . C(45) C 0.2081(3) 0.5545(2) 0.3097(3) 0.029(1) Uani 1.00 d . . . C(46) C 0.2608(4) 0.5447(3) 0.3760(3) 0.053(2) Uani 1.00 d . . . C(47) C 0.3957(3) 0.4421(3) 0.2823(3) 0.042(2) Uani 1.00 d . . . C(48) C 0.4564(5) 0.4279(5) 0.3385(4) 0.076(3) Uani 1.00 d . . . C(49) C 0.3827(3) 0.4382(3) 0.0395(3) 0.040(2) Uani 1.00 d . . . C(50) C 0.4416(4) 0.4215(5) 0.0142(4) 0.083(3) Uani 1.00 d . . . H(1) H 0.0644 -0.0526 0.0259 0.0385 Uiso 1.00 calc . . . H(2) H 0.0396 -0.1697 0.0471 0.0408 Uiso 1.00 calc . . . H(3) H 0.1418 -0.2389 0.0245 0.0624 Uiso 1.00 calc . . . H(4) H 0.2292 -0.1609 -0.0118 0.0679 Uiso 1.00 calc . . . H(5) H 0.1795 -0.0454 -0.0096 0.0457 Uiso 1.00 calc . . . H(6) H 0.3026 -0.0046 0.0200 0.0617 Uiso 1.00 calc . . . H(7) H 0.2994 0.0612 0.0552 0.0617 Uiso 1.00 calc . . . H(8) H 0.4270 0.0119 0.0315 0.0671 Uiso 1.00 calc . . . H(9) H 0.3817 0.0699 -0.0068 0.0671 Uiso 1.00 calc . . . H(10) H 0.4240 0.0776 0.0670 0.0671 Uiso 1.00 calc . . . H(11) H 0.4665 0.0286 0.2404 0.0427 Uiso 1.00 calc . . . H(12) H 0.4064 0.0805 0.2398 0.0427 Uiso 1.00 calc . . . H(13) H 0.4661 -0.0032 0.3449 0.0440 Uiso 1.00 calc . . . H(14) H 0.4862 0.0703 0.3452 0.0440 Uiso 1.00 calc . . . H(15) H 0.4068 0.0494 0.3444 0.0440 Uiso 1.00 calc . . . H(16) H 0.0305 -0.0417 0.1242 0.0358 Uiso 1.00 calc . . . H(17) H -0.0124 -0.1059 0.1261 0.0358 Uiso 1.00 calc . . . H(18) H -0.0313 0.0080 0.1910 0.0344 Uiso 1.00 calc . . . H(19) H -0.0880 -0.0172 0.1275 0.0344 Uiso 1.00 calc . . . H(20) H -0.0745 -0.0562 0.1924 0.0344 Uiso 1.00 calc . . . H(21) H 0.1895 0.0013 0.3537 0.0513 Uiso 1.00 calc . . . H(22) H 0.1962 -0.0598 0.3982 0.0513 Uiso 1.00 calc . . . H(23) H 0.3090 -0.0844 0.3814 0.0783 Uiso 1.00 calc . . . H(24) H 0.3023 -0.0232 0.3371 0.0783 Uiso 1.00 calc . . . H(25) H 0.3120 -0.0151 0.4116 0.0783 Uiso 1.00 calc . . . H(26) H 0.2840 -0.2026 0.3108 0.0666 Uiso 1.00 calc . . . H(27) H 0.2350 -0.1944 0.3578 0.0666 Uiso 1.00 calc . . . H(28) H 0.2473 -0.3035 0.3825 0.0955 Uiso 1.00 calc . . . H(29) H 0.2957 -0.3121 0.3350 0.0955 Uiso 1.00 calc . . . H(30) H 0.3250 -0.2713 0.3987 0.0955 Uiso 1.00 calc . . . H(31) H 0.0659 -0.3394 0.1528 0.0412 Uiso 1.00 calc . . . H(32) H 0.0586 -0.3110 0.2183 0.0412 Uiso 1.00 calc . . . H(33) H -0.0418 -0.2469 0.1600 0.0478 Uiso 1.00 calc . . . H(34) H -0.0345 -0.2752 0.0945 0.0478 Uiso 1.00 calc . . . H(35) H -0.0597 -0.3199 0.1430 0.0478 Uiso 1.00 calc . . . H(36) H 0.3767 -0.2360 0.2635 0.0437 Uiso 1.00 calc . . . H(37) H 0.4624 -0.2414 0.2829 0.0437 Uiso 1.00 calc . . . H(38) H 0.4284 -0.1741 0.3561 0.0498 Uiso 1.00 calc . . . H(39) H 0.4721 -0.1341 0.3176 0.0498 Uiso 1.00 calc . . . H(40) H 0.3864 -0.1291 0.2988 0.0498 Uiso 1.00 calc . . . H(41) H 0.4334 -0.2191 0.0551 0.1007 Uiso 1.00 calc . . . H(42) H 0.3544 -0.2065 0.0090 0.1007 Uiso 1.00 calc . . . H(43) H 0.4714 -0.1208 0.0265 0.0518 Uiso 1.00 calc . . . H(44) H 0.4398 -0.1632 -0.0358 0.0518 Uiso 1.00 calc . . . H(45) H 0.3923 -0.1076 -0.0191 0.0518 Uiso 1.00 calc . . . H(46) H 0.1923 0.2560 0.0229 0.0487 Uiso 1.00 calc . . . H(47) H 0.0832 0.2662 0.0612 0.0533 Uiso 1.00 calc . . . H(48) H 0.0383 0.3800 0.0482 0.0464 Uiso 1.00 calc . . . H(49) H 0.1218 0.4488 -0.0003 0.0681 Uiso 1.00 calc . . . H(50) H 0.2234 0.3669 -0.0174 0.0733 Uiso 1.00 calc . . . H(51) H 0.3367 0.1981 0.0813 0.0696 Uiso 1.00 calc . . . H(52) H 0.3293 0.2695 0.0558 0.0696 Uiso 1.00 calc . . . H(53) H 0.4615 0.2029 0.0984 0.0791 Uiso 1.00 calc . . . H(54) H 0.4210 0.2173 0.0254 0.0791 Uiso 1.00 calc . . . H(55) H 0.4541 0.2743 0.0728 0.0791 Uiso 1.00 calc . . . H(56) H 0.4019 0.1752 0.2830 0.0445 Uiso 1.00 calc . . . H(57) H 0.4627 0.2280 0.2895 0.0445 Uiso 1.00 calc . . . H(58) H 0.4607 0.1949 0.3937 0.0781 Uiso 1.00 calc . . . H(59) H 0.4384 0.2679 0.3837 0.0781 Uiso 1.00 calc . . . H(60) H 0.3780 0.2148 0.3773 0.0781 Uiso 1.00 calc . . . H(61) H 0.1954 0.2584 0.3577 0.0556 Uiso 1.00 calc . . . H(62) H 0.2511 0.2994 0.3328 0.0556 Uiso 1.00 calc . . . H(63) H 0.2647 0.3228 0.4404 0.0995 Uiso 1.00 calc . . . H(64) H 0.2372 0.3844 0.3979 0.0995 Uiso 1.00 calc . . . H(65) H 0.1820 0.3430 0.4231 0.0995 Uiso 1.00 calc . . . H(66) H -0.0049 0.2613 0.2042 0.0295 Uiso 1.00 calc . . . H(67) H -0.0314 0.3285 0.2227 0.0295 Uiso 1.00 calc . . . H(68) H -0.0765 0.3549 0.1127 0.0458 Uiso 1.00 calc . . . H(69) H -0.0493 0.2881 0.0940 0.0458 Uiso 1.00 calc . . . H(70) H -0.1136 0.2907 0.1260 0.0458 Uiso 1.00 calc . . . H(71) H 0.0491 0.5504 0.1126 0.0319 Uiso 1.00 calc . . . H(72) H 0.0229 0.4788 0.0977 0.0319 Uiso 1.00 calc . . . H(73) H -0.0198 0.5589 0.1876 0.0439 Uiso 1.00 calc . . . H(74) H -0.0725 0.5394 0.1198 0.0439 Uiso 1.00 calc . . . H(75) H -0.0452 0.4869 0.1739 0.0439 Uiso 1.00 calc . . . H(76) H 0.2204 0.5934 0.2896 0.0351 Uiso 1.00 calc . . . H(77) H 0.1585 0.5594 0.3124 0.0351 Uiso 1.00 calc . . . H(78) H 0.2477 0.5064 0.3953 0.0666 Uiso 1.00 calc . . . H(79) H 0.3098 0.5397 0.3722 0.0666 Uiso 1.00 calc . . . H(80) H 0.2598 0.5812 0.4034 0.0666 Uiso 1.00 calc . . . H(81) H 0.3805 0.4867 0.2836 0.0535 Uiso 1.00 calc . . . H(82) H 0.3542 0.4149 0.2838 0.0535 Uiso 1.00 calc . . . H(83) H 0.4726 0.3835 0.3374 0.0910 Uiso 1.00 calc . . . H(84) H 0.4992 0.4551 0.3368 0.0910 Uiso 1.00 calc . . . H(85) H 0.4467 0.4362 0.3783 0.0910 Uiso 1.00 calc . . . H(86) H 0.3368 0.4225 0.0103 0.0518 Uiso 1.00 calc . . . H(87) H 0.3799 0.4847 0.0411 0.0518 Uiso 1.00 calc . . . H(88) H 0.4446 0.3731 0.0122 0.0920 Uiso 1.00 calc . . . H(89) H 0.4360 0.4374 -0.0279 0.0920 Uiso 1.00 calc . . . H(90) H 0.4879 0.4351 0.0433 0.0920 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 Ce(1) 0.0170(1) 0.0098(1) 0.0160(1) 0.00076(9) 0.0057(1) -0.0004(1) Ce(2) 0.0161(1) 0.0104(1) 0.0268(2) 0.00005(9) 0.0082(1) 0.0006(1) Co(1) 0.0179(3) 0.0165(3) 0.0152(3) 0.0012(2) 0.0053(3) 0.0015(3) Co(2) 0.0171(3) 0.0168(3) 0.0166(3) 0.0010(2) 0.0031(3) -0.0047(3) P(1) 0.0193(6) 0.0110(5) 0.0231(6) 0.0004(4) 0.0115(5) 0.0021(5) P(2) 0.0167(6) 0.0109(5) 0.0200(6) 0.0005(4) 0.0080(5) 0.0000(5) P(3) 0.0186(6) 0.0117(5) 0.0241(7) -0.0003(4) 0.0101(5) 0.0024(5) P(4) 0.0191(6) 0.0139(5) 0.0229(7) 0.0012(4) 0.0108(5) -0.0003(5) P(5) 0.0167(6) 0.0106(5) 0.0265(7) 0.0002(4) 0.0081(5) -0.0024(5) P(6) 0.0192(6) 0.0106(5) 0.0216(6) 0.0004(4) 0.0095(5) -0.0009(5) P(7) 0.0161(6) 0.0108(5) 0.0186(6) 0.0005(4) 0.0064(5) -0.0017(5) P(8) 0.0150(6) 0.0122(5) 0.0183(6) 0.0011(4) 0.0065(5) 0.0007(5) O(1) 0.022(2) 0.012(1) 0.034(2) 0.003(1) 0.017(2) 0.001(1) O(2) 0.041(2) 0.018(2) 0.041(2) 0.003(1) 0.032(2) 0.003(2) O(3) 0.026(2) 0.017(2) 0.031(2) -0.007(1) 0.003(2) 0.003(1) O(4) 0.030(2) 0.012(1) 0.029(2) 0.001(1) 0.015(2) -0.001(1) O(5) 0.017(2) 0.021(2) 0.026(2) -0.001(1) 0.006(1) 0.003(1) O(6) 0.035(2) 0.024(2) 0.016(2) -0.003(1) 0.008(2) -0.001(1) O(7) 0.036(2) 0.014(2) 0.067(3) 0.002(1) 0.037(2) 0.004(2) O(8) 0.036(2) 0.036(2) 0.022(2) -0.011(2) 0.008(2) 0.002(2) O(9) 0.019(2) 0.022(2) 0.032(2) -0.008(1) 0.007(2) -0.001(1) O(10) 0.030(2) 0.010(1) 0.037(2) 0.001(1) 0.017(2) 0.002(1) O(11) 0.024(2) 0.048(2) 0.035(2) 0.008(2) 0.007(2) -0.003(2) O(12) 0.057(3) 0.014(2) 0.052(3) -0.005(2) 0.044(2) -0.003(2) O(13) 0.020(2) 0.013(1) 0.029(2) -0.003(1) 0.009(1) -0.002(1) O(14) 0.024(2) 0.020(2) 0.038(2) 0.001(1) 0.019(2) -0.005(2) O(15) 0.025(2) 0.020(2) 0.028(2) 0.004(1) 0.001(2) 0.002(1) O(16) 0.025(2) 0.011(1) 0.026(2) 0.001(1) 0.011(1) 0.003(1) O(17) 0.028(2) 0.024(2) 0.027(2) 0.002(1) 0.012(2) -0.005(1) O(18) 0.019(2) 0.017(2) 0.037(2) 0.000(1) 0.011(2) 0.004(1) O(19) 0.019(2) 0.012(1) 0.032(2) 0.001(1) 0.012(1) 0.001(1) O(20) 0.017(2) 0.019(2) 0.027(2) 0.003(1) 0.007(1) 0.004(1) O(21) 0.026(2) 0.016(2) 0.021(2) 0.002(1) 0.005(1) -0.007(1) O(22) 0.020(2) 0.009(1) 0.037(2) 0.003(1) 0.013(2) 0.001(1) O(23) 0.019(2) 0.028(2) 0.024(2) 0.001(1) 0.004(1) 0.006(1) O(24) 0.033(2) 0.018(2) 0.030(2) 0.008(1) 0.021(2) 0.003(1) O(25) 0.036(2) 0.022(2) 0.027(2) -0.007(1) 0.010(2) -0.004(2) O(26) 0.036(2) 0.024(2) 0.026(2) -0.002(1) 0.003(2) 0.000(2) O(27) 0.072(3) 0.052(3) 0.016(2) -0.004(2) 0.002(2) -0.007(2) O(28) 0.033(2) 0.036(2) 0.027(2) 0.002(2) 0.012(2) -0.002(2) O(29) 0.021(2) 0.029(2) 0.028(2) 0.003(1) 0.002(2) 0.008(2) O(30) 0.020(2) 0.045(2) 0.049(3) -0.001(2) 0.007(2) -0.004(2) O(31) 0.022(2) 0.052(2) 0.023(2) 0.001(2) 0.011(2) 0.004(2) O(32) 0.027(2) 0.025(2) 0.028(2) 0.003(1) 0.011(2) 0.002(1) O(33) 0.042(2) 0.080(3) 0.014(2) -0.005(2) -0.002(2) -0.005(2) O(34) 0.029(2) 0.024(2) 0.034(2) 0.001(1) 0.006(2) -0.001(2) O(35) 0.027(2) 0.025(2) 0.040(2) 0.002(1) 0.005(2) 0.007(2) O(36) 0.035(2) 0.048(2) 0.048(3) -0.010(2) -0.014(2) 0.011(2) O(37) 0.035(2) 0.041(2) 0.037(2) -0.006(2) 0.011(2) -0.002(2) O(38) 0.046(2) 0.027(2) 0.044(2) 0.011(2) 0.027(2) 0.009(2) O(39) 0.071(3) 0.054(3) 0.041(3) 0.004(2) 0.038(3) 0.007(2) O(40) 0.018(2) 0.045(2) 0.036(2) -0.002(2) 0.010(2) -0.011(2) O(41) 0.025(2) 0.026(2) 0.041(2) -0.003(1) 0.009(2) 0.005(2) O(42) 0.036(2) 0.053(3) 0.034(2) 0.001(2) -0.005(2) -0.008(2) N(1) 0.036(3) 0.030(2) 0.021(2) 0.006(2) 0.005(2) -0.001(2) N(2) 0.018(2) 0.026(2) 0.031(3) -0.003(2) 0.006(2) -0.006(2) N(3) 0.029(2) 0.028(2) 0.022(2) -0.004(2) 0.009(2) 0.001(2) N(4) 0.033(3) 0.029(2) 0.027(3) -0.004(2) -0.001(2) 0.005(2) N(5) 0.044(3) 0.024(2) 0.029(3) -0.002(2) 0.020(2) -0.002(2) N(6) 0.026(2) 0.022(2) 0.030(3) 0.001(2) 0.000(2) -0.006(2) C(1) 0.031(3) 0.035(3) 0.019(3) 0.007(2) -0.003(2) -0.002(2) C(2) 0.029(3) 0.043(3) 0.025(3) -0.014(2) -0.001(2) 0.000(3) C(3) 0.102(6) 0.026(3) 0.018(3) 0.019(3) -0.012(3) -0.006(3) C(4) 0.046(4) 0.121(6) 0.011(3) 0.038(4) 0.006(3) -0.003(3) C(5) 0.038(3) 0.054(4) 0.022(3) -0.003(3) 0.005(3) 0.021(3) C(6) 0.020(2) 0.012(2) 0.019(2) 0.003(2) 0.008(2) 0.002(2) C(7) 0.017(2) 0.014(2) 0.013(2) -0.002(2) 0.004(2) 0.000(2) C(8) 0.014(2) 0.017(2) 0.019(2) 0.000(2) 0.007(2) -0.004(2) C(9) 0.022(2) 0.014(2) 0.016(2) 0.001(2) 0.007(2) -0.001(2) C(10) 0.046(4) 0.082(5) 0.028(3) -0.012(3) 0.018(3) 0.000(3) C(11) 0.067(5) 0.054(4) 0.063(5) -0.012(3) 0.045(4) 0.008(3) C(12) 0.031(3) 0.034(3) 0.039(3) -0.018(2) 0.010(3) -0.006(3) C(13) 0.032(3) 0.033(3) 0.037(3) -0.002(2) 0.000(3) -0.003(3) C(14) 0.024(3) 0.040(3) 0.025(3) -0.002(2) 0.006(2) -0.003(2) C(15) 0.024(3) 0.033(3) 0.024(3) 0.000(2) 0.004(2) 0.000(2) C(16) 0.049(4) 0.040(3) 0.045(4) -0.004(3) 0.021(3) 0.005(3) C(17) 0.046(4) 0.053(4) 0.078(6) 0.003(3) 0.006(4) 0.003(4) C(18) 0.042(4) 0.081(5) 0.039(4) -0.018(3) 0.001(3) 0.020(4) C(19) 0.107(7) 0.051(4) 0.053(5) -0.016(4) -0.020(5) 0.009(4) C(20) 0.030(3) 0.023(3) 0.055(4) -0.014(2) 0.020(3) -0.007(3) C(21) 0.028(3) 0.050(3) 0.038(3) -0.016(3) 0.005(3) -0.003(3) C(22) 0.032(3) 0.034(3) 0.044(4) 0.007(2) 0.013(3) 0.006(3) C(23) 0.040(3) 0.040(3) 0.040(4) -0.013(3) 0.010(3) -0.009(3) C(24) 0.118(7) 0.107(7) 0.043(4) -0.049(6) 0.057(5) -0.018(4) C(25) 0.048(4) 0.049(4) 0.043(4) -0.007(3) 0.030(3) -0.005(3) C(26) 0.057(4) 0.035(3) 0.025(3) -0.002(3) 0.003(3) -0.017(3) C(27) 0.046(4) 0.035(3) 0.038(4) -0.015(3) -0.001(3) -0.008(3) C(28) 0.022(3) 0.053(4) 0.029(3) 0.001(2) -0.003(2) -0.004(3) C(29) 0.107(6) 0.023(3) 0.023(3) -0.014(3) -0.026(4) 0.006(3) C(30) 0.036(3) 0.142(7) 0.004(3) -0.035(4) 0.006(2) -0.014(3) C(31) 0.017(2) 0.012(2) 0.022(3) -0.001(2) 0.006(2) -0.003(2) C(32) 0.019(2) 0.015(2) 0.014(2) 0.001(2) 0.003(2) -0.005(2) C(33) 0.019(2) 0.011(2) 0.018(2) 0.002(2) 0.004(2) 0.002(2) C(34) 0.022(2) 0.012(2) 0.015(2) 0.003(2) 0.006(2) -0.003(2) C(35) 0.043(4) 0.100(6) 0.034(4) -0.018(4) 0.017(3) -0.027(4) C(36) 0.085(6) 0.066(5) 0.077(6) -0.016(4) 0.065(5) -0.024(4) C(37) 0.026(3) 0.028(3) 0.047(4) 0.008(2) 0.001(3) 0.010(3) C(38) 0.078(5) 0.056(4) 0.042(4) 0.013(4) -0.024(4) 0.009(3) C(39) 0.051(4) 0.049(4) 0.027(3) 0.004(3) 0.000(3) -0.003(3) C(40) 0.118(8) 0.063(5) 0.050(5) 0.004(5) -0.007(5) -0.004(4) C(41) 0.023(3) 0.025(2) 0.029(3) 0.000(2) 0.014(2) 0.001(2) C(42) 0.024(3) 0.043(3) 0.045(4) -0.003(2) 0.009(3) 0.009(3) C(43) 0.020(3) 0.039(3) 0.023(3) 0.002(2) 0.007(2) -0.003(2) C(44) 0.019(3) 0.061(4) 0.029(3) 0.011(2) 0.011(2) 0.007(3) C(45) 0.037(3) 0.021(2) 0.035(3) -0.005(2) 0.021(3) -0.015(2) C(46) 0.081(5) 0.048(4) 0.025(3) 0.002(3) 0.005(3) -0.011(3) C(47) 0.039(3) 0.054(4) 0.033(3) 0.010(3) 0.010(3) -0.008(3) C(48) 0.070(5) 0.125(7) 0.029(4) 0.003(5) 0.007(4) 0.004(4) C(49) 0.048(4) 0.062(4) 0.013(3) 0.020(3) 0.013(3) 0.005(3) C(50) 0.061(5) 0.164(9) 0.030(4) 0.000(5) 0.025(4) 0.030(5) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS' _computing_cell_refinement 'PROCESS' _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 Ce(1) O(1) 2.499(3) . . yes Ce(1) O(4) 2.464(3) . . yes Ce(1) O(13) 2.521(3) . . yes Ce(1) O(16) 2.464(3) . . yes Ce(1) O(25) 2.581(4) . . yes Ce(1) O(26) 2.594(3) . . yes Ce(1) O(28) 2.692(4) . . yes Ce(1) O(29) 2.550(3) . . yes Ce(1) O(31) 2.579(4) . . yes Ce(1) O(32) 2.694(4) . . yes Ce(2) O(7) 2.509(3) . 1_565 yes Ce(2) O(10) 2.470(3) . 1_565 yes Ce(2) O(19) 2.505(3) . . yes Ce(2) O(22) 2.453(3) . . yes Ce(2) O(34) 2.593(4) . . yes Ce(2) O(35) 2.585(4) . . yes Ce(2) O(37) 2.731(4) . . yes Ce(2) O(38) 2.569(4) . . yes Ce(2) O(40) 2.636(4) . . yes Ce(2) O(41) 2.661(4) . . yes Co(1) C(1) 2.078(5) . . yes Co(1) C(2) 2.066(5) . . yes Co(1) C(3) 2.034(6) . . yes Co(1) C(4) 2.031(6) . . yes Co(1) C(5) 2.056(5) . . yes Co(1) C(6) 1.987(5) . . yes Co(1) C(7) 2.000(4) . . yes Co(1) C(8) 1.978(5) . . yes Co(1) C(9) 1.975(5) . . yes Co(2) C(26) 2.043(5) . . yes Co(2) C(27) 2.057(5) . . yes Co(2) C(28) 2.038(5) . . yes Co(2) C(29) 2.021(6) . . yes Co(2) C(30) 2.028(5) . . yes Co(2) C(31) 1.983(5) . . yes Co(2) C(32) 1.975(4) . . yes Co(2) C(33) 1.993(4) . . yes Co(2) C(34) 1.996(5) . . yes P(1) O(1) 1.476(3) . . yes P(1) O(2) 1.562(3) . . yes P(1) O(3) 1.553(4) . . yes P(1) C(6) 1.767(4) . . yes P(2) O(4) 1.467(3) . . yes P(2) O(5) 1.550(3) . . yes P(2) O(6) 1.570(3) . . yes P(2) C(7) 1.770(4) . . yes P(3) O(7) 1.470(3) . . yes P(3) O(8) 1.565(4) . . yes P(3) O(9) 1.558(3) . . yes P(3) C(8) 1.762(4) . . yes P(4) O(10) 1.475(3) . . yes P(4) O(11) 1.561(4) . . yes P(4) O(12) 1.565(4) . . yes P(4) C(9) 1.766(4) . . yes P(5) O(13) 1.484(3) . . yes P(5) O(14) 1.561(3) . . yes P(5) O(15) 1.562(4) . . yes P(5) C(31) 1.772(4) . . yes P(6) O(16) 1.474(3) . . yes P(6) O(17) 1.570(4) . . yes P(6) O(18) 1.551(3) . . yes P(6) C(32) 1.774(4) . . yes P(7) O(19) 1.472(3) . . yes P(7) O(20) 1.554(3) . . yes P(7) O(21) 1.557(3) . . yes P(7) C(33) 1.765(4) . . yes P(8) O(22) 1.479(3) . . yes P(8) O(23) 1.574(3) . . yes P(8) O(24) 1.545(3) . . yes P(8) C(34) 1.767(4) . . yes O(2) C(10) 1.439(7) . . yes O(3) C(12) 1.474(6) . . yes O(5) C(14) 1.451(6) . . yes O(6) C(16) 1.480(7) . . yes O(8) C(18) 1.473(7) . . yes O(9) C(20) 1.469(5) . . yes O(11) C(22) 1.440(7) . . yes O(12) C(24) 1.410(8) . . yes O(14) C(35) 1.445(7) . . yes O(15) C(37) 1.483(6) . . yes O(17) C(39) 1.475(7) . . yes O(18) C(41) 1.482(5) . . yes O(20) C(43) 1.452(6) . . yes O(21) C(45) 1.469(5) . . yes O(23) C(47) 1.493(7) . . yes O(24) C(49) 1.469(6) . . yes O(25) N(1) 1.267(5) . . yes O(26) N(1) 1.262(5) . . yes O(27) N(1) 1.233(6) . . yes O(28) N(2) 1.269(5) . . yes O(29) N(2) 1.271(5) . . yes O(30) N(2) 1.229(5) . . yes O(31) N(3) 1.275(5) . . yes O(32) N(3) 1.252(5) . . yes O(33) N(3) 1.232(6) . . yes O(34) N(4) 1.264(5) . . yes O(35) N(4) 1.275(5) . . yes O(36) N(4) 1.237(6) . . yes O(37) N(5) 1.249(6) . . yes O(38) N(5) 1.261(6) . . yes O(39) N(5) 1.247(5) . . yes O(40) N(6) 1.271(5) . . yes O(41) N(6) 1.258(6) . . yes O(42) N(6) 1.227(6) . . yes C(1) C(2) 1.375(7) . . yes C(1) C(5) 1.384(8) . . yes C(2) C(3) 1.404(9) . . yes C(3) C(4) 1.41(1) . . yes C(4) C(5) 1.403(9) . . yes C(6) C(7) 1.478(6) . . yes C(6) C(9) 1.475(6) . . yes C(7) C(8) 1.470(6) . . yes C(8) C(9) 1.486(6) . . yes C(10) C(11) 1.483(8) . . yes C(12) C(13) 1.480(8) . . yes C(14) C(15) 1.477(7) . . yes C(16) C(17) 1.446(9) . . yes C(18) C(19) 1.400(10) . . yes C(20) C(21) 1.493(8) . . yes C(22) C(23) 1.473(8) . . yes C(24) C(25) 1.429(9) . . yes C(26) C(27) 1.321(9) . . yes C(26) C(30) 1.395(9) . . yes C(27) C(28) 1.349(8) . . yes C(28) C(29) 1.392(9) . . yes C(29) C(30) 1.49(1) . . yes C(31) C(32) 1.456(6) . . yes C(31) C(34) 1.471(6) . . yes C(32) C(33) 1.467(6) . . yes C(33) C(34) 1.474(6) . . yes C(35) C(36) 1.420(9) . . yes C(37) C(38) 1.462(10) . . yes C(39) C(40) 1.421(10) . . yes C(41) C(42) 1.483(8) . . yes C(43) C(44) 1.487(7) . . yes C(45) C(46) 1.487(8) . . yes C(47) C(48) 1.427(9) . . yes C(49) C(50) 1.407(9) . . 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 O(1) Ce(1) O(4) 71.88(10) . 1_555 1_555 yes O(1) Ce(1) O(13) 72.99(10) . 1_555 1_555 yes O(1) Ce(1) O(16) 143.22(10) . 1_555 1_555 yes O(1) Ce(1) O(25) 71.9(1) . 1_555 1_555 yes O(1) Ce(1) O(26) 71.2(1) . 1_555 1_555 yes O(1) Ce(1) O(28) 132.7(1) . 1_555 1_555 yes O(1) Ce(1) O(29) 139.82(10) . 1_555 1_555 yes O(1) Ce(1) O(31) 73.8(1) . 1_555 1_555 yes O(1) Ce(1) O(32) 115.2(1) . 1_555 1_555 yes O(4) Ce(1) O(13) 139.1(1) . 1_555 1_555 yes O(4) Ce(1) O(16) 137.4(1) . 1_555 1_555 yes O(4) Ce(1) O(25) 117.6(1) . 1_555 1_555 yes O(4) Ce(1) O(26) 71.4(1) . 1_555 1_555 yes O(4) Ce(1) O(28) 107.7(1) . 1_555 1_555 yes O(4) Ce(1) O(29) 71.7(1) . 1_555 1_555 yes O(4) Ce(1) O(31) 79.9(1) . 1_555 1_555 yes O(4) Ce(1) O(32) 71.93(10) . 1_555 1_555 yes O(13) Ce(1) O(16) 70.74(10) . 1_555 1_555 yes O(13) Ce(1) O(25) 69.0(1) . 1_555 1_555 yes O(13) Ce(1) O(26) 115.4(1) . 1_555 1_555 yes O(13) Ce(1) O(28) 111.2(1) . 1_555 1_555 yes O(13) Ce(1) O(29) 146.99(10) . 1_555 1_555 yes O(13) Ce(1) O(31) 70.7(1) . 1_555 1_555 yes O(13) Ce(1) O(32) 105.7(1) . 1_555 1_555 yes O(16) Ce(1) O(25) 100.2(1) . 1_555 1_555 yes O(16) Ce(1) O(26) 131.2(1) . 1_555 1_555 yes O(16) Ce(1) O(28) 68.4(1) . 1_555 1_555 yes O(16) Ce(1) O(29) 76.9(1) . 1_555 1_555 yes O(16) Ce(1) O(31) 88.6(1) . 1_555 1_555 yes O(16) Ce(1) O(32) 70.04(10) . 1_555 1_555 yes O(25) Ce(1) O(26) 49.5(1) . 1_555 1_555 yes O(25) Ce(1) O(28) 66.9(1) . 1_555 1_555 yes O(25) Ce(1) O(29) 111.7(1) . 1_555 1_555 yes O(25) Ce(1) O(31) 132.9(1) . 1_555 1_555 yes O(25) Ce(1) O(32) 170.14(10) . 1_555 1_555 yes O(26) Ce(1) O(28) 64.6(1) . 1_555 1_555 yes O(26) Ce(1) O(29) 81.7(1) . 1_555 1_555 yes O(26) Ce(1) O(31) 140.0(1) . 1_555 1_555 yes O(26) Ce(1) O(32) 138.0(1) . 1_555 1_555 yes O(28) Ce(1) O(29) 48.3(1) . 1_555 1_555 yes O(28) Ce(1) O(31) 153.5(1) . 1_555 1_555 yes O(28) Ce(1) O(32) 108.9(1) . 1_555 1_555 yes O(29) Ce(1) O(31) 115.3(1) . 1_555 1_555 yes O(29) Ce(1) O(32) 67.8(1) . 1_555 1_555 yes O(31) Ce(1) O(32) 48.2(1) . 1_555 1_555 yes O(7) Ce(2) O(10) 69.3(1) . 1_545 1_555 yes O(7) Ce(2) O(19) 75.62(10) . 1_545 1_545 yes O(7) Ce(2) O(22) 136.6(1) . 1_545 1_545 yes O(7) Ce(2) O(34) 120.2(1) . 1_545 1_545 yes O(7) Ce(2) O(35) 74.0(1) . 1_545 1_545 yes O(7) Ce(2) O(37) 115.0(1) . 1_545 1_545 yes O(7) Ce(2) O(38) 144.3(1) . 1_545 1_545 yes O(7) Ce(2) O(40) 69.5(1) . 1_545 1_545 yes O(7) Ce(2) O(41) 96.0(1) . 1_545 1_545 yes O(10) Ce(2) O(19) 144.75(10) . 1_545 1_545 yes O(10) Ce(2) O(22) 138.7(1) . 1_545 1_545 yes O(10) Ce(2) O(34) 127.9(1) . 1_545 1_545 yes O(10) Ce(2) O(35) 96.9(1) . 1_545 1_545 yes O(10) Ce(2) O(37) 65.1(1) . 1_545 1_545 yes O(10) Ce(2) O(38) 75.0(1) . 1_545 1_545 yes O(10) Ce(2) O(40) 97.8(1) . 1_545 1_545 yes O(10) Ce(2) O(41) 70.4(1) . 1_545 1_545 yes O(19) Ce(2) O(22) 72.47(10) . 1_555 1_555 yes O(19) Ce(2) O(34) 68.0(1) . 1_555 1_555 yes O(19) Ce(2) O(35) 69.1(1) . 1_555 1_555 yes O(19) Ce(2) O(37) 130.4(1) . 1_555 1_555 yes O(19) Ce(2) O(38) 140.1(1) . 1_555 1_555 yes O(19) Ce(2) O(40) 72.8(1) . 1_555 1_555 yes O(19) Ce(2) O(41) 118.1(1) . 1_555 1_555 yes O(22) Ce(2) O(34) 73.0(1) . 1_555 1_555 yes O(22) Ce(2) O(35) 119.2(1) . 1_555 1_555 yes O(22) Ce(2) O(37) 108.1(1) . 1_555 1_555 yes O(22) Ce(2) O(38) 72.6(1) . 1_555 1_555 yes O(22) Ce(2) O(40) 73.4(1) . 1_555 1_555 yes O(22) Ce(2) O(41) 74.6(1) . 1_555 1_555 yes O(34) Ce(2) O(35) 49.6(1) . 1_555 1_555 yes O(34) Ce(2) O(37) 65.4(1) . 1_555 1_555 yes O(34) Ce(2) O(38) 83.8(1) . 1_555 1_555 yes O(34) Ce(2) O(40) 134.2(1) . 1_555 1_555 yes O(34) Ce(2) O(41) 142.8(1) . 1_555 1_555 yes O(35) Ce(2) O(37) 68.5(1) . 1_555 1_555 yes O(35) Ce(2) O(38) 113.3(1) . 1_555 1_555 yes O(35) Ce(2) O(40) 132.3(1) . 1_555 1_555 yes O(35) Ce(2) O(41) 166.3(1) . 1_555 1_555 yes O(37) Ce(2) O(38) 47.7(1) . 1_555 1_555 yes O(37) Ce(2) O(40) 156.5(1) . 1_555 1_555 yes O(37) Ce(2) O(41) 109.0(1) . 1_555 1_555 yes O(38) Ce(2) O(40) 114.3(1) . 1_555 1_555 yes O(38) Ce(2) O(41) 69.5(1) . 1_555 1_555 yes O(40) Ce(2) O(41) 48.0(1) . 1_555 1_555 yes C(1) Co(1) C(2) 38.8(2) . 1_555 1_555 yes C(1) Co(1) C(3) 66.4(2) . 1_555 1_555 yes C(1) Co(1) C(4) 66.0(2) . 1_555 1_555 yes C(1) Co(1) C(5) 39.1(2) . 1_555 1_555 yes C(1) Co(1) C(6) 129.8(2) . 1_555 1_555 yes C(1) Co(1) C(7) 118.9(2) . 1_555 1_555 yes C(1) Co(1) C(8) 145.0(2) . 1_555 1_555 yes C(1) Co(1) C(9) 169.6(2) . 1_555 1_555 yes C(2) Co(1) C(3) 40.0(3) . 1_555 1_555 yes C(2) Co(1) C(4) 66.9(3) . 1_555 1_555 yes C(2) Co(1) C(5) 66.4(2) . 1_555 1_555 yes C(2) Co(1) C(6) 160.3(2) . 1_555 1_555 yes C(2) Co(1) C(7) 121.2(2) . 1_555 1_555 yes C(2) Co(1) C(8) 116.1(2) . 1_555 1_555 yes C(2) Co(1) C(9) 150.4(2) . 1_555 1_555 yes C(3) Co(1) C(4) 40.7(3) . 1_555 1_555 yes C(3) Co(1) C(5) 67.8(2) . 1_555 1_555 yes C(3) Co(1) C(6) 159.7(3) . 1_555 1_555 yes C(3) Co(1) C(7) 146.3(3) . 1_555 1_555 yes C(3) Co(1) C(8) 111.4(2) . 1_555 1_555 yes C(3) Co(1) C(9) 118.1(2) . 1_555 1_555 yes C(4) Co(1) C(5) 40.1(3) . 1_555 1_555 yes C(4) Co(1) C(6) 128.3(3) . 1_555 1_555 yes C(4) Co(1) C(7) 171.8(3) . 1_555 1_555 yes C(4) Co(1) C(8) 136.6(2) . 1_555 1_555 yes C(4) Co(1) C(9) 110.5(2) . 1_555 1_555 yes C(5) Co(1) C(6) 115.4(2) . 1_555 1_555 yes C(5) Co(1) C(7) 139.2(2) . 1_555 1_555 yes C(5) Co(1) C(8) 175.6(2) . 1_555 1_555 yes C(5) Co(1) C(9) 132.0(2) . 1_555 1_555 yes C(6) Co(1) C(7) 43.5(2) . 1_555 1_555 yes C(6) Co(1) C(8) 63.6(2) . 1_555 1_555 yes C(6) Co(1) C(9) 43.7(2) . 1_555 1_555 yes C(7) Co(1) C(8) 43.4(2) . 1_555 1_555 yes C(7) Co(1) C(9) 63.4(2) . 1_555 1_555 yes C(8) Co(1) C(9) 44.2(2) . 1_555 1_555 yes C(26) Co(2) C(27) 37.6(2) . 1_555 1_555 yes C(26) Co(2) C(28) 64.7(2) . 1_555 1_555 yes C(26) Co(2) C(29) 68.3(2) . 1_555 1_555 yes C(26) Co(2) C(30) 40.1(3) . 1_555 1_555 yes C(26) Co(2) C(31) 112.1(2) . 1_555 1_555 yes C(26) Co(2) C(32) 131.1(2) . 1_555 1_555 yes C(26) Co(2) C(33) 174.3(2) . 1_555 1_555 yes C(26) Co(2) C(34) 135.4(2) . 1_555 1_555 yes C(27) Co(2) C(28) 38.4(2) . 1_555 1_555 yes C(27) Co(2) C(29) 67.0(2) . 1_555 1_555 yes C(27) Co(2) C(30) 66.3(3) . 1_555 1_555 yes C(27) Co(2) C(31) 121.7(2) . 1_555 1_555 yes C(27) Co(2) C(32) 110.1(2) . 1_555 1_555 yes C(27) Co(2) C(33) 141.5(2) . 1_555 1_555 yes C(27) Co(2) C(34) 164.5(2) . 1_555 1_555 yes C(28) Co(2) C(29) 40.1(3) . 1_555 1_555 yes C(28) Co(2) C(30) 67.9(3) . 1_555 1_555 yes C(28) Co(2) C(31) 152.4(2) . 1_555 1_555 yes C(28) Co(2) C(32) 116.2(2) . 1_555 1_555 yes C(28) Co(2) C(33) 118.1(2) . 1_555 1_555 yes C(28) Co(2) C(34) 156.5(2) . 1_555 1_555 yes C(29) Co(2) C(30) 43.0(3) . 1_555 1_555 yes C(29) Co(2) C(31) 167.3(3) . 1_555 1_555 yes C(29) Co(2) C(32) 146.3(3) . 1_555 1_555 yes C(29) Co(2) C(33) 117.2(2) . 1_555 1_555 yes C(29) Co(2) C(34) 126.9(2) . 1_555 1_555 yes C(30) Co(2) C(31) 129.0(3) . 1_555 1_555 yes C(30) Co(2) C(32) 169.3(3) . 1_555 1_555 yes C(30) Co(2) C(33) 145.0(3) . 1_555 1_555 yes C(30) Co(2) C(34) 117.6(2) . 1_555 1_555 yes C(31) Co(2) C(32) 43.2(2) . 1_555 1_555 yes C(31) Co(2) C(33) 62.9(2) . 1_555 1_555 yes C(31) Co(2) C(34) 43.4(2) . 1_555 1_555 yes C(32) Co(2) C(33) 43.4(2) . 1_555 1_555 yes C(32) Co(2) C(34) 63.0(2) . 1_555 1_555 yes C(33) Co(2) C(34) 43.4(2) . 1_555 1_555 yes O(1) P(1) O(2) 113.0(2) . 1_555 1_555 yes O(1) P(1) O(3) 115.8(2) . 1_555 1_555 yes O(1) P(1) C(6) 114.1(2) . 1_555 1_555 yes O(2) P(1) O(3) 103.3(2) . 1_555 1_555 yes O(2) P(1) C(6) 108.5(2) . 1_555 1_555 yes O(3) P(1) C(6) 101.0(2) . 1_555 1_555 yes O(4) P(2) O(5) 116.3(2) . 1_555 1_555 yes O(4) P(2) O(6) 114.6(2) . 1_555 1_555 yes O(4) P(2) C(7) 111.5(2) . 1_555 1_555 yes O(5) P(2) O(6) 100.7(2) . 1_555 1_555 yes O(5) P(2) C(7) 108.4(2) . 1_555 1_555 yes O(6) P(2) C(7) 104.3(2) . 1_555 1_555 yes O(7) P(3) O(8) 113.9(2) . 1_555 1_555 yes O(7) P(3) O(9) 116.5(2) . 1_555 1_555 yes O(7) P(3) C(8) 112.2(2) . 1_555 1_555 yes O(8) P(3) O(9) 101.5(2) . 1_555 1_555 yes O(8) P(3) C(8) 106.2(2) . 1_555 1_555 yes O(9) P(3) C(8) 105.5(2) . 1_555 1_555 yes O(10) P(4) O(11) 115.3(2) . 1_555 1_555 yes O(10) P(4) O(12) 114.2(2) . 1_555 1_555 yes O(10) P(4) C(9) 111.5(2) . 1_555 1_555 yes O(11) P(4) O(12) 101.0(2) . 1_555 1_555 yes O(11) P(4) C(9) 107.7(2) . 1_555 1_555 yes O(12) P(4) C(9) 106.2(2) . 1_555 1_555 yes O(13) P(5) O(14) 113.3(2) . 1_555 1_555 yes O(13) P(5) O(15) 115.8(2) . 1_555 1_555 yes O(13) P(5) C(31) 114.9(2) . 1_555 1_555 yes O(14) P(5) O(15) 103.8(2) . 1_555 1_555 yes O(14) P(5) C(31) 107.4(2) . 1_555 1_555 yes O(15) P(5) C(31) 100.3(2) . 1_555 1_555 yes O(16) P(6) O(17) 112.0(2) . 1_555 1_555 yes O(16) P(6) O(18) 117.5(2) . 1_555 1_555 yes O(16) P(6) C(32) 110.0(2) . 1_555 1_555 yes O(17) P(6) O(18) 104.5(2) . 1_555 1_555 yes O(17) P(6) C(32) 107.8(2) . 1_555 1_555 yes O(18) P(6) C(32) 104.4(2) . 1_555 1_555 yes O(19) P(7) O(20) 113.7(2) . 1_555 1_555 yes O(19) P(7) O(21) 115.1(2) . 1_555 1_555 yes O(19) P(7) C(33) 115.6(2) . 1_555 1_555 yes O(20) P(7) O(21) 103.7(2) . 1_555 1_555 yes O(20) P(7) C(33) 108.1(2) . 1_555 1_555 yes O(21) P(7) C(33) 99.1(2) . 1_555 1_555 yes O(22) P(8) O(23) 114.6(2) . 1_555 1_555 yes O(22) P(8) O(24) 114.8(2) . 1_555 1_555 yes O(22) P(8) C(34) 110.9(2) . 1_555 1_555 yes O(23) P(8) O(24) 100.4(2) . 1_555 1_555 yes O(23) P(8) C(34) 104.2(2) . 1_555 1_555 yes O(24) P(8) C(34) 111.1(2) . 1_555 1_555 yes Ce(1) O(1) P(1) 154.0(2) . 1_555 1_555 yes P(1) O(2) C(10) 123.3(3) . 1_555 1_555 yes P(1) O(3) C(12) 121.6(3) . 1_555 1_555 yes Ce(1) O(4) P(2) 166.2(2) . 1_555 1_555 yes P(2) O(5) C(14) 122.3(3) . 1_555 1_555 yes P(2) O(6) C(16) 125.9(3) . 1_555 1_555 yes Ce(2) O(7) P(3) 160.4(2) . 1_565 1_565 yes P(3) O(8) C(18) 124.2(4) . 1_555 1_555 yes P(3) O(9) C(20) 120.2(3) . 1_555 1_555 yes Ce(2) O(10) P(4) 161.0(2) . 1_565 1_565 yes P(4) O(11) C(22) 121.5(3) . 1_555 1_555 yes P(4) O(12) C(24) 123.0(4) . 1_555 1_555 yes Ce(1) O(13) P(5) 151.1(2) . 1_555 1_555 yes P(5) O(14) C(35) 121.8(3) . 1_555 1_555 yes P(5) O(15) C(37) 122.7(3) . 1_555 1_555 yes Ce(1) O(16) P(6) 167.8(2) . 1_555 1_555 yes P(6) O(17) C(39) 119.2(3) . 1_555 1_555 yes P(6) O(18) C(41) 121.7(3) . 1_555 1_555 yes Ce(2) O(19) P(7) 152.2(2) . 1_555 1_555 yes P(7) O(20) C(43) 125.0(3) . 1_555 1_555 yes P(7) O(21) C(45) 120.1(3) . 1_555 1_555 yes Ce(2) O(22) P(8) 168.9(2) . 1_555 1_555 yes P(8) O(23) C(47) 116.8(3) . 1_555 1_555 yes P(8) O(24) C(49) 121.3(3) . 1_555 1_555 yes Ce(1) O(25) N(1) 96.6(3) . 1_555 1_555 yes Ce(1) O(26) N(1) 96.1(3) . 1_555 1_555 yes Ce(1) O(28) N(2) 94.4(3) . 1_555 1_555 yes Ce(1) O(29) N(2) 101.3(3) . 1_555 1_555 yes Ce(1) O(31) N(3) 99.6(3) . 1_555 1_555 yes Ce(1) O(32) N(3) 94.7(3) . 1_555 1_555 yes Ce(2) O(34) N(4) 95.7(3) . 1_555 1_555 yes Ce(2) O(35) N(4) 95.8(3) . 1_555 1_555 yes Ce(2) O(37) N(5) 93.1(3) . 1_555 1_555 yes Ce(2) O(38) N(5) 100.7(3) . 1_555 1_555 yes Ce(2) O(40) N(6) 98.0(3) . 1_555 1_555 yes Ce(2) O(41) N(6) 97.1(3) . 1_555 1_555 yes O(25) N(1) O(26) 117.8(4) . 1_555 1_555 yes O(25) N(1) O(27) 121.4(4) . 1_555 1_555 yes O(26) N(1) O(27) 120.9(4) . 1_555 1_555 yes O(28) N(2) O(29) 115.6(4) . 1_555 1_555 yes O(28) N(2) O(30) 122.7(4) . 1_555 1_555 yes O(29) N(2) O(30) 121.6(4) . 1_555 1_555 yes O(31) N(3) O(32) 117.2(4) . 1_555 1_555 yes O(31) N(3) O(33) 120.3(4) . 1_555 1_555 yes O(32) N(3) O(33) 122.5(4) . 1_555 1_555 yes O(34) N(4) O(35) 117.6(4) . 1_555 1_555 yes O(34) N(4) O(36) 121.2(4) . 1_555 1_555 yes O(35) N(4) O(36) 121.2(4) . 1_555 1_555 yes O(37) N(5) O(38) 117.8(4) . 1_555 1_555 yes O(37) N(5) O(39) 121.6(5) . 1_555 1_555 yes O(38) N(5) O(39) 120.6(5) . 1_555 1_555 yes O(40) N(6) O(41) 116.9(4) . 1_555 1_555 yes O(40) N(6) O(42) 121.1(5) . 1_555 1_555 yes O(41) N(6) O(42) 121.9(4) . 1_555 1_555 yes Co(1) C(1) C(2) 70.2(3) . 1_555 1_555 yes Co(1) C(1) C(5) 69.6(3) . 1_555 1_555 yes C(2) C(1) C(5) 109.8(5) . 1_555 1_555 yes Co(1) C(2) C(1) 71.1(3) . 1_555 1_555 yes Co(1) C(2) C(3) 68.7(3) . 1_555 1_555 yes C(1) C(2) C(3) 108.1(5) . 1_555 1_555 yes Co(1) C(3) C(2) 71.2(3) . 1_555 1_555 yes Co(1) C(3) C(4) 69.6(3) . 1_555 1_555 yes C(2) C(3) C(4) 106.7(5) . 1_555 1_555 yes Co(1) C(4) C(3) 69.8(3) . 1_555 1_555 yes Co(1) C(4) C(5) 70.9(3) . 1_555 1_555 yes C(3) C(4) C(5) 108.4(5) . 1_555 1_555 yes Co(1) C(5) C(1) 71.3(3) . 1_555 1_555 yes Co(1) C(5) C(4) 69.0(3) . 1_555 1_555 yes C(1) C(5) C(4) 106.9(5) . 1_555 1_555 yes Co(1) C(6) P(1) 134.1(3) . 1_555 1_555 yes Co(1) C(6) C(7) 68.7(2) . 1_555 1_555 yes Co(1) C(6) C(9) 67.7(2) . 1_555 1_555 yes P(1) C(6) C(7) 132.2(3) . 1_555 1_555 yes P(1) C(6) C(9) 135.1(3) . 1_555 1_555 yes C(7) C(6) C(9) 90.0(3) . 1_555 1_555 yes Co(1) C(7) P(2) 136.3(2) . 1_555 1_555 yes Co(1) C(7) C(6) 67.8(2) . 1_555 1_555 yes Co(1) C(7) C(8) 67.5(2) . 1_555 1_555 yes P(2) C(7) C(6) 132.4(3) . 1_555 1_555 yes P(2) C(7) C(8) 134.2(3) . 1_555 1_555 yes C(6) C(7) C(8) 90.3(3) . 1_555 1_555 yes Co(1) C(8) P(3) 125.7(2) . 1_555 1_555 yes Co(1) C(8) C(7) 69.1(2) . 1_555 1_555 yes Co(1) C(8) C(9) 67.8(2) . 1_555 1_555 yes P(3) C(8) C(7) 135.8(3) . 1_555 1_555 yes P(3) C(8) C(9) 134.0(3) . 1_555 1_555 yes C(7) C(8) C(9) 89.9(3) . 1_555 1_555 yes Co(1) C(9) P(4) 127.1(2) . 1_555 1_555 yes Co(1) C(9) C(6) 68.6(2) . 1_555 1_555 yes Co(1) C(9) C(8) 68.1(2) . 1_555 1_555 yes P(4) C(9) C(6) 137.0(3) . 1_555 1_555 yes P(4) C(9) C(8) 132.6(3) . 1_555 1_555 yes C(6) C(9) C(8) 89.8(3) . 1_555 1_555 yes O(2) C(10) C(11) 110.1(5) . 1_555 1_555 yes O(3) C(12) C(13) 108.7(4) . 1_555 1_555 yes O(5) C(14) C(15) 110.9(4) . 1_555 1_555 yes O(6) C(16) C(17) 110.4(5) . 1_555 1_555 yes O(8) C(18) C(19) 112.7(6) . 1_555 1_555 yes O(9) C(20) C(21) 107.9(4) . 1_555 1_555 yes O(11) C(22) C(23) 110.8(4) . 1_555 1_555 yes O(12) C(24) C(25) 115.4(6) . 1_555 1_555 yes Co(2) C(26) C(27) 71.8(3) . 1_555 1_555 yes Co(2) C(26) C(30) 69.4(3) . 1_555 1_555 yes C(27) C(26) C(30) 110.8(6) . 1_555 1_555 yes Co(2) C(27) C(26) 70.6(3) . 1_555 1_555 yes Co(2) C(27) C(28) 70.0(3) . 1_555 1_555 yes C(26) C(27) C(28) 109.7(5) . 1_555 1_555 yes Co(2) C(28) C(27) 71.5(3) . 1_555 1_555 yes Co(2) C(28) C(29) 69.3(3) . 1_555 1_555 yes C(27) C(28) C(29) 110.5(6) . 1_555 1_555 yes Co(2) C(29) C(28) 70.6(3) . 1_555 1_555 yes Co(2) C(29) C(30) 68.7(3) . 1_555 1_555 yes C(28) C(29) C(30) 104.2(5) . 1_555 1_555 yes Co(2) C(30) C(26) 70.5(3) . 1_555 1_555 yes Co(2) C(30) C(29) 68.3(3) . 1_555 1_555 yes C(26) C(30) C(29) 104.8(5) . 1_555 1_555 yes Co(2) C(31) P(5) 130.1(2) . 1_555 1_555 yes Co(2) C(31) C(32) 68.1(2) . 1_555 1_555 yes Co(2) C(31) C(34) 68.8(2) . 1_555 1_555 yes P(5) C(31) C(32) 132.5(3) . 1_555 1_555 yes P(5) C(31) C(34) 135.9(3) . 1_555 1_555 yes C(32) C(31) C(34) 90.3(3) . 1_555 1_555 yes Co(2) C(32) P(6) 124.4(2) . 1_555 1_555 yes Co(2) C(32) C(31) 68.7(3) . 1_555 1_555 yes Co(2) C(32) C(33) 68.9(2) . 1_555 1_555 yes P(6) C(32) C(31) 131.3(3) . 1_555 1_555 yes P(6) C(32) C(33) 138.0(3) . 1_555 1_555 yes C(31) C(32) C(33) 90.4(3) . 1_555 1_555 yes Co(2) C(33) P(7) 134.9(3) . 1_555 1_555 yes Co(2) C(33) C(32) 67.6(2) . 1_555 1_555 yes Co(2) C(33) C(34) 68.4(2) . 1_555 1_555 yes P(7) C(33) C(32) 133.8(3) . 1_555 1_555 yes P(7) C(33) C(34) 133.5(3) . 1_555 1_555 yes C(32) C(33) C(34) 89.8(3) . 1_555 1_555 yes Co(2) C(34) P(8) 136.3(3) . 1_555 1_555 yes Co(2) C(34) C(31) 67.8(2) . 1_555 1_555 yes Co(2) C(34) C(33) 68.2(2) . 1_555 1_555 yes P(8) C(34) C(31) 135.1(3) . 1_555 1_555 yes P(8) C(34) C(33) 131.7(3) . 1_555 1_555 yes C(31) C(34) C(33) 89.5(3) . 1_555 1_555 yes O(14) C(35) C(36) 112.7(5) . 1_555 1_555 yes O(15) C(37) C(38) 109.2(5) . 1_555 1_555 yes O(17) C(39) C(40) 111.4(6) . 1_555 1_555 yes O(18) C(41) C(42) 107.5(4) . 1_555 1_555 yes O(20) C(43) C(44) 107.6(4) . 1_555 1_555 yes O(21) C(45) C(46) 106.8(4) . 1_555 1_555 yes O(23) C(47) C(48) 110.4(5) . 1_555 1_555 yes O(24) C(49) C(50) 112.4(5) . 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 Ce(1) O(1) P(1) O(2) -179.0(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(1) P(1) O(3) -60.2(5) 1_555 1_555 1_555 1_555 yes Ce(1) O(1) P(1) C(6) 56.4(5) 1_555 1_555 1_555 1_555 yes Ce(1) O(4) P(2) O(5) -103.7(9) 1_555 1_555 1_555 1_555 yes Ce(1) O(4) P(2) O(6) 139.3(8) 1_555 1_555 1_555 1_555 yes Ce(1) O(4) P(2) C(7) 21.2(9) 1_555 1_555 1_555 1_555 yes Ce(1) O(13) P(5) O(14) -179.9(3) 1_555 1_555 1_555 1_555 yes Ce(1) O(13) P(5) O(15) 60.4(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(13) P(5) C(31) -55.9(5) 1_555 1_555 1_555 1_555 yes Ce(1) O(16) P(6) O(17) -163.4(9) 1_555 1_555 1_555 1_555 yes Ce(1) O(16) P(6) O(18) 75.7(9) 1_555 1_555 1_555 1_555 yes Ce(1) O(16) P(6) C(32) -43.6(10) 1_555 1_555 1_555 1_555 yes Ce(1) O(25) N(1) O(26) 3.0(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(25) N(1) O(27) -178.8(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(26) N(1) O(25) -3.0(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(26) N(1) O(27) 178.8(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(28) N(2) O(29) 5.1(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(28) N(2) O(30) -177.3(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(29) N(2) O(28) -5.5(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(29) N(2) O(30) 176.9(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(31) N(3) O(32) 3.7(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(31) N(3) O(33) -176.9(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(32) N(3) O(31) -3.5(4) 1_555 1_555 1_555 1_555 yes Ce(1) O(32) N(3) O(33) 177.1(4) 1_555 1_555 1_555 1_555 yes Ce(2) O(19) P(7) O(20) 179.1(4) 1_555 1_555 1_555 1_555 yes Ce(2) O(19) P(7) O(21) 59.7(5) 1_555 1_555 1_555 1_555 yes Ce(2) O(19) P(7) C(33) -55.0(5) 1_555 1_555 1_555 1_555 yes Ce(2) O(22) P(8) O(23) -104(1) 1_555 1_555 1_555 1_555 yes Ce(2) O(22) P(8) O(24) 140(1) 1_555 1_555 1_555 1_555 yes Ce(2) O(22) P(8) C(34) 13(1) 1_555 1_555 1_555 1_555 yes Ce(2) O(34) N(4) O(35) 11.4(4) 1_555 1_555 1_555 1_555 yes Ce(2) O(34) N(4) O(36) -166.2(4) 1_555 1_555 1_555 1_555 yes Ce(2) O(35) N(4) O(34) -11.4(4) 1_555 1_555 1_555 1_555 yes Ce(2) O(35) N(4) O(36) 166.1(4) 1_555 1_555 1_555 1_555 yes Ce(2) O(37) N(5) O(38) 8.0(4) 1_555 1_555 1_555 1_555 yes Ce(2) O(37) N(5) O(39) -170.8(4) 1_555 1_555 1_555 1_555 yes Ce(2) O(38) N(5) O(37) -8.6(5) 1_555 1_555 1_555 1_555 yes Ce(2) O(38) N(5) O(39) 170.2(4) 1_555 1_555 1_555 1_555 yes Ce(2) O(40) N(6) O(41) 0.2(4) 1_555 1_555 1_555 1_555 yes Ce(2) O(40) N(6) O(42) 179.8(4) 1_555 1_555 1_555 1_555 yes Ce(2) O(41) N(6) O(40) -0.2(4) 1_555 1_555 1_555 1_555 yes Ce(2) O(41) N(6) O(42) -179.8(4) 1_555 1_555 1_555 1_555 yes Co(1) C(1) C(2) C(3) -58.9(4) 1_555 1_555 1_555 1_555 yes Co(1) C(1) C(5) C(4) 60.1(4) 1_555 1_555 1_555 1_555 yes Co(1) C(2) C(1) C(5) 58.4(4) 1_555 1_555 1_555 1_555 yes Co(1) C(2) C(3) C(4) -60.9(4) 1_555 1_555 1_555 1_555 yes Co(1) C(3) C(2) C(1) 60.4(4) 1_555 1_555 1_555 1_555 yes Co(1) C(3) C(4) C(5) -60.7(4) 1_555 1_555 1_555 1_555 yes Co(1) C(4) C(3) C(2) 61.9(4) 1_555 1_555 1_555 1_555 yes Co(1) C(4) C(5) C(1) -61.5(4) 1_555 1_555 1_555 1_555 yes Co(1) C(5) C(1) C(2) -58.8(4) 1_555 1_555 1_555 1_555 yes Co(1) C(5) C(4) C(3) 60.0(4) 1_555 1_555 1_555 1_555 yes Co(1) C(6) P(1) O(1) 64.9(4) 1_555 1_555 1_555 1_555 yes Co(1) C(6) P(1) O(2) -62.0(4) 1_555 1_555 1_555 1_555 yes Co(1) C(6) P(1) O(3) -170.2(3) 1_555 1_555 1_555 1_555 yes Co(1) C(6) C(7) P(2) -133.2(4) 1_555 1_555 1_555 1_555 yes Co(1) C(6) C(7) C(8) 65.5(2) 1_555 1_555 1_555 1_555 yes Co(1) C(6) C(9) P(4) 121.9(5) 1_555 1_555 1_555 1_555 yes Co(1) C(6) C(9) C(8) -66.4(2) 1_555 1_555 1_555 1_555 yes Co(1) C(7) P(2) O(4) -80.5(4) 1_555 1_555 1_555 1_555 yes Co(1) C(7) P(2) O(5) 48.7(4) 1_555 1_555 1_555 1_555 yes Co(1) C(7) P(2) O(6) 155.3(3) 1_555 1_555 1_555 1_555 yes Co(1) C(7) C(6) P(1) 130.9(4) 1_555 1_555 1_555 1_555 yes Co(1) C(7) C(6) C(9) -66.0(2) 1_555 1_555 1_555 1_555 yes Co(1) C(7) C(8) P(3) -120.2(4) 1_555 1_555 1_555 1_555 yes Co(1) C(7) C(8) C(9) 66.2(2) 1_555 1_555 1_555 1_555 yes Co(1) C(8) P(3) O(7) 87.2(3) 1_555 1_555 1_555 1_555 yes Co(1) C(8) P(3) O(8) -147.9(3) 1_555 1_555 1_555 1_555 yes Co(1) C(8) P(3) O(9) -40.7(3) 1_555 1_555 1_555 1_555 yes Co(1) C(8) C(7) P(2) 133.5(4) 1_555 1_555 1_555 1_555 yes Co(1) C(8) C(7) C(6) -65.7(2) 1_555 1_555 1_555 1_555 yes Co(1) C(8) C(9) P(4) -120.8(4) 1_555 1_555 1_555 1_555 yes Co(1) C(8) C(9) C(6) 66.9(2) 1_555 1_555 1_555 1_555 yes Co(1) C(9) P(4) O(10) -64.5(3) 1_555 1_555 1_555 1_555 yes Co(1) C(9) P(4) O(11) 168.0(3) 1_555 1_555 1_555 1_555 yes Co(1) C(9) P(4) O(12) 60.5(3) 1_555 1_555 1_555 1_555 yes Co(1) C(9) C(6) P(1) -130.8(5) 1_555 1_555 1_555 1_555 yes Co(1) C(9) C(6) C(7) 66.9(2) 1_555 1_555 1_555 1_555 yes Co(1) C(9) C(8) P(3) 118.8(4) 1_555 1_555 1_555 1_555 yes Co(1) C(9) C(8) C(7) -67.4(2) 1_555 1_555 1_555 1_555 yes Co(2) C(26) C(27) C(28) 59.3(4) 1_555 1_555 1_555 1_555 yes Co(2) C(26) C(30) C(29) -60.0(4) 1_555 1_555 1_555 1_555 yes Co(2) C(27) C(26) C(30) -58.6(4) 1_555 1_555 1_555 1_555 yes Co(2) C(27) C(28) C(29) 58.5(4) 1_555 1_555 1_555 1_555 yes Co(2) C(28) C(27) C(26) -59.6(4) 1_555 1_555 1_555 1_555 yes Co(2) C(28) C(29) C(30) 60.9(4) 1_555 1_555 1_555 1_555 yes Co(2) C(29) C(28) C(27) -59.8(4) 1_555 1_555 1_555 1_555 yes Co(2) C(29) C(30) C(26) 61.6(4) 1_555 1_555 1_555 1_555 yes Co(2) C(30) C(26) C(27) 60.0(4) 1_555 1_555 1_555 1_555 yes Co(2) C(30) C(29) C(28) -62.2(4) 1_555 1_555 1_555 1_555 yes Co(2) C(31) P(5) O(13) -51.3(4) 1_555 1_555 1_555 1_555 yes Co(2) C(31) P(5) O(14) 75.7(3) 1_555 1_555 1_555 1_555 yes Co(2) C(31) P(5) O(15) -176.2(3) 1_555 1_555 1_555 1_555 yes Co(2) C(31) C(32) P(6) 117.6(4) 1_555 1_555 1_555 1_555 yes Co(2) C(31) C(32) C(33) -67.2(2) 1_555 1_555 1_555 1_555 yes Co(2) C(31) C(34) P(8) -134.2(4) 1_555 1_555 1_555 1_555 yes Co(2) C(31) C(34) C(33) 66.6(2) 1_555 1_555 1_555 1_555 yes Co(2) C(32) P(6) O(16) 76.2(3) 1_555 1_555 1_555 1_555 yes Co(2) C(32) P(6) O(17) -161.5(2) 1_555 1_555 1_555 1_555 yes Co(2) C(32) P(6) O(18) -50.8(3) 1_555 1_555 1_555 1_555 yes Co(2) C(32) C(31) P(5) -124.9(4) 1_555 1_555 1_555 1_555 yes Co(2) C(32) C(31) C(34) 66.9(2) 1_555 1_555 1_555 1_555 yes Co(2) C(32) C(33) P(7) 131.5(4) 1_555 1_555 1_555 1_555 yes Co(2) C(32) C(33) C(34) -66.7(2) 1_555 1_555 1_555 1_555 yes Co(2) C(33) P(7) O(19) -68.0(4) 1_555 1_555 1_555 1_555 yes Co(2) C(33) P(7) O(20) 60.7(4) 1_555 1_555 1_555 1_555 yes Co(2) C(33) P(7) O(21) 168.5(3) 1_555 1_555 1_555 1_555 yes Co(2) C(33) C(32) P(6) -118.4(5) 1_555 1_555 1_555 1_555 yes Co(2) C(33) C(32) C(31) 66.9(2) 1_555 1_555 1_555 1_555 yes Co(2) C(33) C(34) P(8) 133.4(4) 1_555 1_555 1_555 1_555 yes Co(2) C(33) C(34) C(31) -66.2(2) 1_555 1_555 1_555 1_555 yes Co(2) C(34) P(8) O(22) 78.9(4) 1_555 1_555 1_555 1_555 yes Co(2) C(34) P(8) O(23) -157.3(3) 1_555 1_555 1_555 1_555 yes Co(2) C(34) P(8) O(24) -50.0(4) 1_555 1_555 1_555 1_555 yes Co(2) C(34) C(31) P(5) 126.2(5) 1_555 1_555 1_555 1_555 yes Co(2) C(34) C(31) C(32) -66.3(2) 1_555 1_555 1_555 1_555 yes Co(2) C(34) C(33) P(7) -132.1(4) 1_555 1_555 1_555 1_555 yes Co(2) C(34) C(33) C(32) 66.0(2) 1_555 1_555 1_555 1_555 yes P(1) O(1) Ce(1) O(4) -26.5(4) 1_555 1_555 1_555 1_555 yes P(1) O(1) Ce(1) O(13) 132.3(5) 1_555 1_555 1_555 1_555 yes P(1) O(1) Ce(1) O(16) 122.5(4) 1_555 1_555 1_555 1_555 yes P(1) O(1) Ce(1) O(25) -154.8(5) 1_555 1_555 1_555 1_555 yes P(1) O(1) Ce(1) O(26) -102.4(5) 1_555 1_555 1_555 1_555 yes P(1) O(1) Ce(1) O(28) -124.2(4) 1_555 1_555 1_555 1_555 yes P(1) O(1) Ce(1) O(29) -52.3(5) 1_555 1_555 1_555 1_555 yes P(1) O(1) Ce(1) O(31) 58.0(4) 1_555 1_555 1_555 1_555 yes P(1) O(1) Ce(1) O(32) 32.6(5) 1_555 1_555 1_555 1_555 yes P(1) O(2) C(10) C(11) 145.5(4) 1_555 1_555 1_555 1_555 yes P(1) O(3) C(12) C(13) 152.2(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(1) -36.8(5) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(2) -83.8(7) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(3) 101.7(7) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(4) 52.3(5) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(5) 7.0(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(7) -128.8(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(8) -177.8(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) Co(1) C(9) 132.0(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) C(7) P(2) -2.3(7) 1_555 1_555 1_555 1_555 yes P(1) C(6) C(7) C(8) -163.6(4) 1_555 1_555 1_555 1_555 yes P(1) C(6) C(9) P(4) -8.9(8) 1_555 1_555 1_555 1_555 yes P(1) C(6) C(9) C(8) 162.7(4) 1_555 1_555 1_555 1_555 yes P(2) O(4) Ce(1) O(1) -34.0(9) 1_555 1_555 1_555 1_555 yes P(2) O(4) Ce(1) O(13) -65.9(9) 1_555 1_555 1_555 1_555 yes P(2) O(4) Ce(1) O(16) 173.2(8) 1_555 1_555 1_555 1_555 yes P(2) O(4) Ce(1) O(25) 23.4(9) 1_555 1_555 1_555 1_555 yes P(2) O(4) Ce(1) O(26) 41.7(9) 1_555 1_555 1_555 1_555 yes P(2) O(4) Ce(1) O(28) 96.1(9) 1_555 1_555 1_555 1_555 yes P(2) O(4) Ce(1) O(29) 128.8(9) 1_555 1_555 1_555 1_555 yes P(2) O(4) Ce(1) O(31) -110.0(9) 1_555 1_555 1_555 1_555 yes P(2) O(4) Ce(1) O(32) -159.2(9) 1_555 1_555 1_555 1_555 yes P(2) O(5) C(14) C(15) -111.1(4) 1_555 1_555 1_555 1_555 yes P(2) O(6) C(16) C(17) -93.1(6) 1_555 1_555 1_555 1_555 yes P(2) C(7) Co(1) C(1) 10.0(4) 1_555 1_555 1_555 1_555 yes P(2) C(7) Co(1) C(2) -35.0(4) 1_555 1_555 1_555 1_555 yes P(2) C(7) Co(1) C(3) -80.2(5) 1_555 1_555 1_555 1_555 yes P(2) C(7) Co(1) C(4) 134(1) 1_555 1_555 1_555 1_555 yes P(2) C(7) Co(1) C(5) 54.1(5) 1_555 1_555 1_555 1_555 yes P(2) C(7) Co(1) C(6) 128.8(4) 1_555 1_555 1_555 1_555 yes P(2) C(7) Co(1) C(8) -131.2(4) 1_555 1_555 1_555 1_555 yes P(2) C(7) Co(1) C(9) 178.5(4) 1_555 1_555 1_555 1_555 yes P(2) C(7) C(6) C(9) 160.9(4) 1_555 1_555 1_555 1_555 yes P(2) C(7) C(8) P(3) 13.4(7) 1_555 1_555 1_555 1_555 yes P(2) C(7) C(8) C(9) -160.3(4) 1_555 1_555 1_555 1_555 yes P(3) O(7) Ce(2) O(10) 54.4(6) 1_555 1_555 1_545 1_555 yes P(3) O(8) C(18) C(19) -99.8(7) 1_555 1_555 1_555 1_555 yes P(3) O(9) C(20) C(21) 173.4(4) 1_555 1_555 1_555 1_555 yes P(3) C(8) Co(1) C(1) 58.8(5) 1_555 1_555 1_555 1_555 yes P(3) C(8) Co(1) C(2) 23.3(4) 1_555 1_555 1_555 1_555 yes P(3) C(8) Co(1) C(3) -20.3(4) 1_555 1_555 1_555 1_555 yes P(3) C(8) Co(1) C(4) -59.9(5) 1_555 1_555 1_555 1_555 yes P(3) C(8) Co(1) C(5) -100(2) 1_555 1_555 1_555 1_555 yes P(3) C(8) Co(1) C(6) -178.7(3) 1_555 1_555 1_555 1_555 yes P(3) C(8) Co(1) C(7) 132.1(4) 1_555 1_555 1_555 1_555 yes P(3) C(8) Co(1) C(9) -129.0(4) 1_555 1_555 1_555 1_555 yes P(3) C(8) C(7) C(6) 174.1(4) 1_555 1_555 1_555 1_555 yes P(3) C(8) C(9) P(4) -2.1(7) 1_555 1_555 1_555 1_555 yes P(3) C(8) C(9) C(6) -174.3(4) 1_555 1_555 1_555 1_555 yes P(4) O(10) Ce(2) O(7) 33.5(6) 1_555 1_555 1_545 1_555 yes P(4) O(11) C(22) C(23) -115.8(5) 1_555 1_555 1_555 1_555 yes P(4) O(12) C(24) C(25) -172.3(5) 1_555 1_555 1_555 1_555 yes P(4) C(9) Co(1) C(1) -77(1) 1_555 1_555 1_555 1_555 yes P(4) C(9) Co(1) C(2) 70.1(5) 1_555 1_555 1_555 1_555 yes P(4) C(9) Co(1) C(3) 35.0(4) 1_555 1_555 1_555 1_555 yes P(4) C(9) Co(1) C(4) -9.1(4) 1_555 1_555 1_555 1_555 yes P(4) C(9) Co(1) C(5) -49.5(4) 1_555 1_555 1_555 1_555 yes P(4) C(9) Co(1) C(6) -133.5(4) 1_555 1_555 1_555 1_555 yes P(4) C(9) Co(1) C(7) 177.0(4) 1_555 1_555 1_555 1_555 yes P(4) C(9) Co(1) C(8) 127.6(4) 1_555 1_555 1_555 1_555 yes P(4) C(9) C(6) C(7) -171.2(4) 1_555 1_555 1_555 1_555 yes P(4) C(9) C(8) C(7) 171.8(4) 1_555 1_555 1_555 1_555 yes P(5) O(13) Ce(1) O(1) -151.5(4) 1_555 1_555 1_555 1_555 yes P(5) O(13) Ce(1) O(4) -119.7(4) 1_555 1_555 1_555 1_555 yes P(5) O(13) Ce(1) O(16) 22.3(4) 1_555 1_555 1_555 1_555 yes P(5) O(13) Ce(1) O(25) 131.8(4) 1_555 1_555 1_555 1_555 yes P(5) O(13) Ce(1) O(26) 149.7(4) 1_555 1_555 1_555 1_555 yes P(5) O(13) Ce(1) O(28) 78.6(4) 1_555 1_555 1_555 1_555 yes P(5) O(13) Ce(1) O(29) 34.0(5) 1_555 1_555 1_555 1_555 yes P(5) O(13) Ce(1) O(31) -73.1(4) 1_555 1_555 1_555 1_555 yes P(5) O(13) Ce(1) O(32) -39.4(4) 1_555 1_555 1_555 1_555 yes P(5) O(14) C(35) C(36) -165.7(5) 1_555 1_555 1_555 1_555 yes P(5) O(15) C(37) C(38) -156.6(4) 1_555 1_555 1_555 1_555 yes P(5) C(31) Co(2) C(26) 0.7(4) 1_555 1_555 1_555 1_555 yes P(5) C(31) Co(2) C(27) 41.7(4) 1_555 1_555 1_555 1_555 yes P(5) C(31) Co(2) C(28) 78.0(6) 1_555 1_555 1_555 1_555 yes P(5) C(31) Co(2) C(29) -88(1) 1_555 1_555 1_555 1_555 yes P(5) C(31) Co(2) C(30) -42.1(5) 1_555 1_555 1_555 1_555 yes P(5) C(31) Co(2) C(32) 127.8(4) 1_555 1_555 1_555 1_555 yes P(5) C(31) Co(2) C(33) 177.5(4) 1_555 1_555 1_555 1_555 yes P(5) C(31) Co(2) C(34) -132.8(4) 1_555 1_555 1_555 1_555 yes P(5) C(31) C(32) P(6) -7.3(7) 1_555 1_555 1_555 1_555 yes P(5) C(31) C(32) C(33) 167.9(4) 1_555 1_555 1_555 1_555 yes P(5) C(31) C(34) P(8) -8.0(8) 1_555 1_555 1_555 1_555 yes P(5) C(31) C(34) C(33) -167.2(4) 1_555 1_555 1_555 1_555 yes P(6) O(16) Ce(1) O(1) 65.0(10) 1_555 1_555 1_555 1_555 yes P(6) O(16) Ce(1) O(4) -161.4(9) 1_555 1_555 1_555 1_555 yes P(6) O(16) Ce(1) O(13) 55.1(9) 1_555 1_555 1_555 1_555 yes P(6) O(16) Ce(1) O(25) -8.3(9) 1_555 1_555 1_555 1_555 yes P(6) O(16) Ce(1) O(26) -52.2(10) 1_555 1_555 1_555 1_555 yes P(6) O(16) Ce(1) O(28) -68.4(9) 1_555 1_555 1_555 1_555 yes P(6) O(16) Ce(1) O(29) -118.5(9) 1_555 1_555 1_555 1_555 yes P(6) O(16) Ce(1) O(31) 125.1(9) 1_555 1_555 1_555 1_555 yes P(6) O(16) Ce(1) O(32) 170.7(10) 1_555 1_555 1_555 1_555 yes P(6) O(17) C(39) C(40) 162.6(5) 1_555 1_555 1_555 1_555 yes P(6) O(18) C(41) C(42) -142.4(4) 1_555 1_555 1_555 1_555 yes P(6) C(32) Co(2) C(26) -47.8(4) 1_555 1_555 1_555 1_555 yes P(6) C(32) Co(2) C(27) -11.0(4) 1_555 1_555 1_555 1_555 yes P(6) C(32) Co(2) C(28) 30.4(4) 1_555 1_555 1_555 1_555 yes P(6) C(32) Co(2) C(29) 67.4(5) 1_555 1_555 1_555 1_555 yes P(6) C(32) Co(2) C(30) -79(1) 1_555 1_555 1_555 1_555 yes P(6) C(32) Co(2) C(31) -126.3(4) 1_555 1_555 1_555 1_555 yes P(6) C(32) Co(2) C(33) 134.6(4) 1_555 1_555 1_555 1_555 yes P(6) C(32) Co(2) C(34) -175.9(3) 1_555 1_555 1_555 1_555 yes P(6) C(32) C(31) C(34) -175.5(4) 1_555 1_555 1_555 1_555 yes P(6) C(32) C(33) P(7) 13.1(8) 1_555 1_555 1_555 1_555 yes P(6) C(32) C(33) C(34) 174.9(4) 1_555 1_555 1_555 1_555 yes P(7) O(19) Ce(2) O(7) -120.3(4) 1_555 1_555 1_555 1_565 yes P(7) O(19) Ce(2) O(10) -126.7(4) 1_555 1_555 1_555 1_565 yes P(7) O(19) Ce(2) O(22) 29.8(4) 1_555 1_555 1_555 1_555 yes P(7) O(19) Ce(2) O(34) 108.1(4) 1_555 1_555 1_555 1_555 yes P(7) O(19) Ce(2) O(35) 161.7(4) 1_555 1_555 1_555 1_555 yes P(7) O(19) Ce(2) O(37) 128.9(4) 1_555 1_555 1_555 1_555 yes P(7) O(19) Ce(2) O(38) 59.9(5) 1_555 1_555 1_555 1_555 yes P(7) O(19) Ce(2) O(40) -47.7(4) 1_555 1_555 1_555 1_555 yes P(7) O(19) Ce(2) O(41) -31.1(4) 1_555 1_555 1_555 1_555 yes P(7) O(20) C(43) C(44) -153.9(4) 1_555 1_555 1_555 1_555 yes P(7) O(21) C(45) C(46) -168.3(4) 1_555 1_555 1_555 1_555 yes P(7) C(33) Co(2) C(26) -148(2) 1_555 1_555 1_555 1_555 yes P(7) C(33) Co(2) C(27) -72.0(5) 1_555 1_555 1_555 1_555 yes P(7) C(33) Co(2) C(28) -31.0(4) 1_555 1_555 1_555 1_555 yes P(7) C(33) Co(2) C(29) 14.6(5) 1_555 1_555 1_555 1_555 yes P(7) C(33) Co(2) C(30) 60.2(6) 1_555 1_555 1_555 1_555 yes P(7) C(33) Co(2) C(31) -179.7(4) 1_555 1_555 1_555 1_555 yes P(7) C(33) Co(2) C(32) -130.3(5) 1_555 1_555 1_555 1_555 yes P(7) C(33) Co(2) C(34) 130.6(5) 1_555 1_555 1_555 1_555 yes P(7) C(33) C(32) C(31) -161.6(4) 1_555 1_555 1_555 1_555 yes P(7) C(33) C(34) P(8) 1.3(7) 1_555 1_555 1_555 1_555 yes P(7) C(33) C(34) C(31) 161.7(4) 1_555 1_555 1_555 1_555 yes P(8) O(22) Ce(2) O(7) 43(1) 1_555 1_555 1_555 1_565 yes P(8) O(22) Ce(2) O(10) 158(1) 1_555 1_555 1_555 1_565 yes P(8) O(22) Ce(2) O(19) 0(1) 1_555 1_555 1_555 1_555 yes P(8) O(22) Ce(2) O(34) -72(1) 1_555 1_555 1_555 1_555 yes P(8) O(22) Ce(2) O(35) -53(1) 1_555 1_555 1_555 1_555 yes P(8) O(22) Ce(2) O(37) -128(1) 1_555 1_555 1_555 1_555 yes P(8) O(22) Ce(2) O(38) -161(1) 1_555 1_555 1_555 1_555 yes P(8) O(22) Ce(2) O(40) 75(1) 1_555 1_555 1_555 1_555 yes P(8) O(22) Ce(2) O(41) 126(1) 1_555 1_555 1_555 1_555 yes P(8) O(23) C(47) C(48) -178.8(5) 1_555 1_555 1_555 1_555 yes P(8) O(24) C(49) C(50) 153.8(6) 1_555 1_555 1_555 1_555 yes P(8) C(34) Co(2) C(26) 59.9(5) 1_555 1_555 1_555 1_555 yes P(8) C(34) Co(2) C(27) 115.3(8) 1_555 1_555 1_555 1_555 yes P(8) C(34) Co(2) C(28) -83.7(6) 1_555 1_555 1_555 1_555 yes P(8) C(34) Co(2) C(29) -36.0(5) 1_555 1_555 1_555 1_555 yes P(8) C(34) Co(2) C(30) 14.3(5) 1_555 1_555 1_555 1_555 yes P(8) C(34) Co(2) C(31) 133.0(5) 1_555 1_555 1_555 1_555 yes P(8) C(34) Co(2) C(32) -177.8(4) 1_555 1_555 1_555 1_555 yes P(8) C(34) Co(2) C(33) -128.2(4) 1_555 1_555 1_555 1_555 yes P(8) C(34) C(31) C(32) 159.5(4) 1_555 1_555 1_555 1_555 yes P(8) C(34) C(33) C(32) -160.7(4) 1_555 1_555 1_555 1_555 yes O(1) Ce(1) O(25) N(1) 78.7(3) 1_555 1_555 1_555 1_555 yes O(1) Ce(1) O(26) N(1) -80.3(3) 1_555 1_555 1_555 1_555 yes O(1) Ce(1) O(28) N(2) 121.7(2) 1_555 1_555 1_555 1_555 yes O(1) Ce(1) O(29) N(2) -107.5(3) 1_555 1_555 1_555 1_555 yes O(1) Ce(1) O(31) N(3) -150.6(3) 1_555 1_555 1_555 1_555 yes O(1) Ce(1) O(32) N(3) 35.6(3) 1_555 1_555 1_555 1_555 yes O(1) P(1) O(2) C(10) -24.6(5) 1_555 1_555 1_555 1_555 yes O(1) P(1) O(3) C(12) -60.9(4) 1_555 1_555 1_555 1_555 yes O(1) P(1) C(6) C(7) -36.4(5) 1_555 1_555 1_555 1_555 yes O(1) P(1) C(6) C(9) 167.9(4) 1_555 1_555 1_555 1_555 yes O(2) P(1) O(3) C(12) 63.1(4) 1_555 1_555 1_555 1_555 yes O(2) P(1) C(6) C(7) -163.3(4) 1_555 1_555 1_555 1_555 yes O(2) P(1) C(6) C(9) 41.0(5) 1_555 1_555 1_555 1_555 yes O(3) P(1) O(2) C(10) -150.5(4) 1_555 1_555 1_555 1_555 yes O(3) P(1) C(6) C(7) 88.5(4) 1_555 1_555 1_555 1_555 yes O(3) P(1) C(6) C(9) -67.2(5) 1_555 1_555 1_555 1_555 yes O(4) Ce(1) O(25) N(1) 21.4(3) 1_555 1_555 1_555 1_555 yes O(4) Ce(1) O(26) N(1) -156.8(3) 1_555 1_555 1_555 1_555 yes O(4) Ce(1) O(28) N(2) 40.3(3) 1_555 1_555 1_555 1_555 yes O(4) Ce(1) O(29) N(2) -133.3(3) 1_555 1_555 1_555 1_555 yes O(4) Ce(1) O(31) N(3) -76.7(3) 1_555 1_555 1_555 1_555 yes O(4) Ce(1) O(32) N(3) 94.6(2) 1_555 1_555 1_555 1_555 yes O(4) P(2) O(5) C(14) 44.4(4) 1_555 1_555 1_555 1_555 yes O(4) P(2) O(6) C(16) -2.9(5) 1_555 1_555 1_555 1_555 yes O(4) P(2) C(7) C(6) 21.8(5) 1_555 1_555 1_555 1_555 yes O(4) P(2) C(7) C(8) 175.3(4) 1_555 1_555 1_555 1_555 yes O(5) P(2) O(6) C(16) -128.5(4) 1_555 1_555 1_555 1_555 yes O(5) P(2) C(7) C(6) 151.0(4) 1_555 1_555 1_555 1_555 yes O(5) P(2) C(7) C(8) -55.5(5) 1_555 1_555 1_555 1_555 yes O(6) P(2) O(5) C(14) 168.8(3) 1_555 1_555 1_555 1_555 yes O(6) P(2) C(7) C(6) -102.4(4) 1_555 1_555 1_555 1_555 yes O(6) P(2) C(7) C(8) 51.2(5) 1_555 1_555 1_555 1_555 yes O(7) P(3) O(8) C(18) 65.7(5) 1_555 1_555 1_555 1_555 yes O(7) P(3) O(9) C(20) 54.9(4) 1_555 1_555 1_555 1_555 yes O(7) P(3) C(8) C(7) -176.6(5) 1_555 1_555 1_555 1_555 yes O(7) P(3) C(8) C(9) -5.5(5) 1_555 1_555 1_555 1_555 yes O(8) P(3) O(9) C(20) -69.4(4) 1_555 1_555 1_555 1_555 yes O(8) P(3) C(8) C(7) -51.7(5) 1_555 1_555 1_555 1_555 yes O(8) P(3) C(8) C(9) 119.5(5) 1_555 1_555 1_555 1_555 yes O(9) P(3) O(8) C(18) -168.2(4) 1_555 1_555 1_555 1_555 yes O(9) P(3) C(8) C(7) 55.5(5) 1_555 1_555 1_555 1_555 yes O(9) P(3) C(8) C(9) -133.3(4) 1_555 1_555 1_555 1_555 yes O(10) P(4) O(11) C(22) -61.3(4) 1_555 1_555 1_555 1_555 yes O(10) P(4) O(12) C(24) -15.7(7) 1_555 1_555 1_555 1_555 yes O(10) P(4) C(9) C(6) -162.5(5) 1_555 1_555 1_555 1_555 yes O(10) P(4) C(9) C(8) 28.9(5) 1_555 1_555 1_555 1_555 yes O(11) P(4) O(12) C(24) 108.7(6) 1_555 1_555 1_555 1_555 yes O(11) P(4) C(9) C(6) 70.0(5) 1_555 1_555 1_555 1_555 yes O(11) P(4) C(9) C(8) -98.6(5) 1_555 1_555 1_555 1_555 yes O(12) P(4) O(11) C(22) 175.0(4) 1_555 1_555 1_555 1_555 yes O(12) P(4) C(9) C(6) -37.5(5) 1_555 1_555 1_555 1_555 yes O(12) P(4) C(9) C(8) 153.9(4) 1_555 1_555 1_555 1_555 yes O(13) Ce(1) O(25) N(1) 156.9(3) 1_555 1_555 1_555 1_555 yes O(13) Ce(1) O(26) N(1) -20.5(3) 1_555 1_555 1_555 1_555 yes O(13) Ce(1) O(28) N(2) -152.2(2) 1_555 1_555 1_555 1_555 yes O(13) Ce(1) O(29) N(2) 64.5(3) 1_555 1_555 1_555 1_555 yes O(13) Ce(1) O(31) N(3) 132.1(3) 1_555 1_555 1_555 1_555 yes O(13) Ce(1) O(32) N(3) -42.7(2) 1_555 1_555 1_555 1_555 yes O(13) P(5) O(14) C(35) 35.5(5) 1_555 1_555 1_555 1_555 yes O(13) P(5) O(15) C(37) 60.5(4) 1_555 1_555 1_555 1_555 yes O(13) P(5) C(31) C(32) 45.0(5) 1_555 1_555 1_555 1_555 yes O(13) P(5) C(31) C(34) -152.1(4) 1_555 1_555 1_555 1_555 yes O(14) P(5) O(15) C(37) -64.3(4) 1_555 1_555 1_555 1_555 yes O(14) P(5) C(31) C(32) 172.0(4) 1_555 1_555 1_555 1_555 yes O(14) P(5) C(31) C(34) -25.1(5) 1_555 1_555 1_555 1_555 yes O(15) P(5) O(14) C(35) 161.9(5) 1_555 1_555 1_555 1_555 yes O(15) P(5) C(31) C(32) -79.9(5) 1_555 1_555 1_555 1_555 yes O(15) P(5) C(31) C(34) 83.0(5) 1_555 1_555 1_555 1_555 yes O(16) Ce(1) O(25) N(1) -138.4(3) 1_555 1_555 1_555 1_555 yes O(16) Ce(1) O(26) N(1) 65.5(3) 1_555 1_555 1_555 1_555 yes O(16) Ce(1) O(28) N(2) -94.6(3) 1_555 1_555 1_555 1_555 yes O(16) Ce(1) O(29) N(2) 75.7(3) 1_555 1_555 1_555 1_555 yes O(16) Ce(1) O(31) N(3) 62.1(3) 1_555 1_555 1_555 1_555 yes O(16) Ce(1) O(32) N(3) -104.8(2) 1_555 1_555 1_555 1_555 yes O(16) P(6) O(17) C(39) 40.7(4) 1_555 1_555 1_555 1_555 yes O(16) P(6) O(18) C(41) 48.5(4) 1_555 1_555 1_555 1_555 yes O(16) P(6) C(32) C(31) -14.7(5) 1_555 1_555 1_555 1_555 yes O(16) P(6) C(32) C(33) 172.5(5) 1_555 1_555 1_555 1_555 yes O(17) P(6) O(18) C(41) -76.2(3) 1_555 1_555 1_555 1_555 yes O(17) P(6) C(32) C(31) 107.6(4) 1_555 1_555 1_555 1_555 yes O(17) P(6) C(32) C(33) -65.2(5) 1_555 1_555 1_555 1_555 yes O(18) P(6) O(17) C(39) 168.8(4) 1_555 1_555 1_555 1_555 yes O(18) P(6) C(32) C(31) -141.6(4) 1_555 1_555 1_555 1_555 yes O(18) P(6) C(32) C(33) 45.5(5) 1_555 1_555 1_555 1_555 yes O(19) Ce(2) O(34) N(4) 74.3(3) 1_555 1_555 1_555 1_555 yes O(19) Ce(2) O(35) N(4) -71.9(3) 1_555 1_555 1_555 1_555 yes O(19) Ce(2) O(37) N(5) -130.6(3) 1_555 1_555 1_555 1_555 yes O(19) Ce(2) O(38) N(5) 110.9(3) 1_555 1_555 1_555 1_555 yes O(19) Ce(2) O(40) N(6) 160.1(3) 1_555 1_555 1_555 1_555 yes O(19) Ce(2) O(41) N(6) -21.4(3) 1_555 1_555 1_555 1_555 yes O(19) P(7) O(20) C(43) 29.6(4) 1_555 1_555 1_555 1_555 yes O(19) P(7) O(21) C(45) 50.9(4) 1_555 1_555 1_555 1_555 yes O(19) P(7) C(33) C(32) -170.2(4) 1_555 1_555 1_555 1_555 yes O(19) P(7) C(33) C(34) 35.3(5) 1_555 1_555 1_555 1_555 yes O(20) P(7) O(21) C(45) -73.9(3) 1_555 1_555 1_555 1_555 yes O(20) P(7) C(33) C(32) -41.5(5) 1_555 1_555 1_555 1_555 yes O(20) P(7) C(33) C(34) 163.9(4) 1_555 1_555 1_555 1_555 yes O(21) P(7) O(20) C(43) 155.3(3) 1_555 1_555 1_555 1_555 yes O(21) P(7) C(33) C(32) 66.2(5) 1_555 1_555 1_555 1_555 yes O(21) P(7) C(33) C(34) -88.3(5) 1_555 1_555 1_555 1_555 yes O(22) Ce(2) O(34) N(4) 151.8(3) 1_555 1_555 1_555 1_555 yes O(22) Ce(2) O(35) N(4) -17.5(3) 1_555 1_555 1_555 1_555 yes O(22) Ce(2) O(37) N(5) -48.6(3) 1_555 1_555 1_555 1_555 yes O(22) Ce(2) O(38) N(5) 141.0(3) 1_555 1_555 1_555 1_555 yes O(22) Ce(2) O(40) N(6) 83.8(3) 1_555 1_555 1_555 1_555 yes O(22) Ce(2) O(41) N(6) -81.2(3) 1_555 1_555 1_555 1_555 yes O(22) P(8) O(23) C(47) 67.9(4) 1_555 1_555 1_555 1_555 yes O(22) P(8) O(24) C(49) -22.2(5) 1_555 1_555 1_555 1_555 yes O(22) P(8) C(34) C(31) -174.9(4) 1_555 1_555 1_555 1_555 yes O(22) P(8) C(34) C(33) -23.3(5) 1_555 1_555 1_555 1_555 yes O(23) P(8) O(24) C(49) -145.6(4) 1_555 1_555 1_555 1_555 yes O(23) P(8) C(34) C(31) -51.1(5) 1_555 1_555 1_555 1_555 yes O(23) P(8) C(34) C(33) 100.5(4) 1_555 1_555 1_555 1_555 yes O(24) P(8) O(23) C(47) -168.5(3) 1_555 1_555 1_555 1_555 yes O(24) P(8) C(34) C(31) 56.2(5) 1_555 1_555 1_555 1_555 yes O(24) P(8) C(34) C(33) -152.2(4) 1_555 1_555 1_555 1_555 yes O(25) Ce(1) O(26) N(1) 1.7(2) 1_555 1_555 1_555 1_555 yes O(25) Ce(1) O(28) N(2) 153.4(3) 1_555 1_555 1_555 1_555 yes O(25) Ce(1) O(29) N(2) -20.1(3) 1_555 1_555 1_555 1_555 yes O(25) Ce(1) O(31) N(3) 164.7(2) 1_555 1_555 1_555 1_555 yes O(25) Ce(1) O(32) N(3) -99.1(6) 1_555 1_555 1_555 1_555 yes O(26) Ce(1) O(25) N(1) -1.7(2) 1_555 1_555 1_555 1_555 yes O(26) Ce(1) O(28) N(2) 98.9(3) 1_555 1_555 1_555 1_555 yes O(26) Ce(1) O(29) N(2) -60.2(3) 1_555 1_555 1_555 1_555 yes O(26) Ce(1) O(31) N(3) -121.1(3) 1_555 1_555 1_555 1_555 yes O(26) Ce(1) O(32) N(3) 125.0(2) 1_555 1_555 1_555 1_555 yes O(28) Ce(1) O(25) N(1) -77.3(3) 1_555 1_555 1_555 1_555 yes O(28) Ce(1) O(26) N(1) 82.2(3) 1_555 1_555 1_555 1_555 yes O(28) Ce(1) O(29) N(2) 3.1(2) 1_555 1_555 1_555 1_555 yes O(28) Ce(1) O(31) N(3) 33.0(4) 1_555 1_555 1_555 1_555 yes O(28) Ce(1) O(32) N(3) -162.3(2) 1_555 1_555 1_555 1_555 yes O(29) Ce(1) O(25) N(1) -58.6(3) 1_555 1_555 1_555 1_555 yes O(29) Ce(1) O(26) N(1) 129.8(3) 1_555 1_555 1_555 1_555 yes O(29) Ce(1) O(28) N(2) -3.1(2) 1_555 1_555 1_555 1_555 yes O(29) Ce(1) O(31) N(3) -12.7(3) 1_555 1_555 1_555 1_555 yes O(29) Ce(1) O(32) N(3) 171.6(3) 1_555 1_555 1_555 1_555 yes O(31) Ce(1) O(25) N(1) 123.9(3) 1_555 1_555 1_555 1_555 yes O(31) Ce(1) O(26) N(1) -110.3(3) 1_555 1_555 1_555 1_555 yes O(31) Ce(1) O(28) N(2) -63.0(4) 1_555 1_555 1_555 1_555 yes O(31) Ce(1) O(29) N(2) 157.8(2) 1_555 1_555 1_555 1_555 yes O(31) Ce(1) O(32) N(3) 2.0(2) 1_555 1_555 1_555 1_555 yes O(32) Ce(1) O(25) N(1) -143.9(6) 1_555 1_555 1_555 1_555 yes O(32) Ce(1) O(26) N(1) 172.7(2) 1_555 1_555 1_555 1_555 yes O(32) Ce(1) O(28) N(2) -36.1(3) 1_555 1_555 1_555 1_555 yes O(32) Ce(1) O(29) N(2) 149.3(3) 1_555 1_555 1_555 1_555 yes O(32) Ce(1) O(31) N(3) -2.0(2) 1_555 1_555 1_555 1_555 yes O(34) Ce(2) O(35) N(4) 6.4(3) 1_555 1_555 1_555 1_555 yes O(34) Ce(2) O(37) N(5) -109.4(3) 1_555 1_555 1_555 1_555 yes O(34) Ce(2) O(38) N(5) 66.9(3) 1_555 1_555 1_555 1_555 yes O(34) Ce(2) O(40) N(6) 128.2(2) 1_555 1_555 1_555 1_555 yes O(34) Ce(2) O(41) N(6) -111.4(3) 1_555 1_555 1_555 1_555 yes O(35) Ce(2) O(34) N(4) -6.5(3) 1_555 1_555 1_555 1_555 yes O(35) Ce(2) O(37) N(5) -163.6(3) 1_555 1_555 1_555 1_555 yes O(35) Ce(2) O(38) N(5) 26.1(3) 1_555 1_555 1_555 1_555 yes O(35) Ce(2) O(40) N(6) -161.6(2) 1_555 1_555 1_555 1_555 yes O(35) Ce(2) O(41) N(6) 97.6(5) 1_555 1_555 1_555 1_555 yes O(37) Ce(2) O(34) N(4) -88.4(3) 1_555 1_555 1_555 1_555 yes O(37) Ce(2) O(35) N(4) 81.9(3) 1_555 1_555 1_555 1_555 yes O(37) Ce(2) O(38) N(5) 4.7(3) 1_555 1_555 1_555 1_555 yes O(37) Ce(2) O(40) N(6) -13.4(4) 1_555 1_555 1_555 1_555 yes O(37) Ce(2) O(41) N(6) 174.6(2) 1_555 1_555 1_555 1_555 yes O(38) Ce(2) O(34) N(4) -134.5(3) 1_555 1_555 1_555 1_555 yes O(38) Ce(2) O(35) N(4) 65.0(3) 1_555 1_555 1_555 1_555 yes O(38) Ce(2) O(37) N(5) -4.7(3) 1_555 1_555 1_555 1_555 yes O(38) Ce(2) O(40) N(6) 22.3(3) 1_555 1_555 1_555 1_555 yes O(38) Ce(2) O(41) N(6) -158.1(3) 1_555 1_555 1_555 1_555 yes O(40) Ce(2) O(34) N(4) 107.3(3) 1_555 1_555 1_555 1_555 yes O(40) Ce(2) O(35) N(4) -111.2(3) 1_555 1_555 1_555 1_555 yes O(40) Ce(2) O(37) N(5) 41.2(4) 1_555 1_555 1_555 1_555 yes O(40) Ce(2) O(38) N(5) -157.0(3) 1_555 1_555 1_555 1_555 yes O(40) Ce(2) O(41) N(6) 0.1(2) 1_555 1_555 1_555 1_555 yes O(41) Ce(2) O(34) N(4) -177.8(2) 1_555 1_555 1_555 1_555 yes O(41) Ce(2) O(35) N(4) 163.8(4) 1_555 1_555 1_555 1_555 yes O(41) Ce(2) O(37) N(5) 30.8(3) 1_555 1_555 1_555 1_555 yes O(41) Ce(2) O(38) N(5) -139.4(3) 1_555 1_555 1_555 1_555 yes O(41) Ce(2) O(40) N(6) -0.1(2) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(2) C(3) 119.1(5) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(3) C(2) -36.7(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(3) C(4) 80.1(4) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(4) C(3) -81.1(4) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(4) C(5) 37.8(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(5) C(4) -117.4(5) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(6) C(7) 92.0(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(6) C(9) -168.8(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(7) C(6) -118.8(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(7) C(8) 141.1(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(8) C(7) -73.4(4) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(8) C(9) -172.2(3) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(9) C(6) 55(1) 1_555 1_555 1_555 1_555 yes C(1) Co(1) C(9) C(8) 154.5(10) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(3) -119.1(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(4) -79.9(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(5) -36.0(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(6) 63.8(7) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(7) 98.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(8) 148.0(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Co(1) C(9) -171.2(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -0.5(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(2) 35.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(3) 79.3(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(4) 117.4(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(6) -122.6(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(7) -75.3(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(8) 160(2) 1_555 1_555 1_555 1_555 yes C(1) C(5) Co(1) C(9) -172.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -1.6(6) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(1) C(5) -121.2(5) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(3) C(4) 116.8(5) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(4) C(3) -38.6(3) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(4) C(5) 80.2(4) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(5) C(4) -81.6(4) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(6) C(7) 45.0(7) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(6) C(9) 144.2(6) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(7) C(6) -163.8(3) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(7) C(8) 96.1(3) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(8) C(7) -108.8(3) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(8) C(9) 152.4(3) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(9) C(6) -156.4(4) 1_555 1_555 1_555 1_555 yes C(2) Co(1) C(9) C(8) -57.5(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(3) 37.8(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(4) 82.5(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(5) 121.2(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(6) -156.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(7) -104.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(8) -56.2(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) Co(1) C(9) 155.2(10) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) 1.3(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) Co(1) C(4) -116.8(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) Co(1) C(5) -79.2(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) Co(1) C(6) 177.1(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) Co(1) C(7) 70.5(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) Co(1) C(8) 105.4(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) Co(1) C(9) 153.8(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 1.3(6) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(1) C(5) -83.4(4) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(4) C(5) 118.9(5) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(5) C(4) -38.0(4) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(6) C(7) -129.5(7) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(6) C(9) -30.3(8) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(7) C(6) 151.1(4) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(7) C(8) 51.0(5) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(8) C(7) -152.4(3) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(8) C(9) 108.7(3) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(9) C(6) 168.5(3) 1_555 1_555 1_555 1_555 yes C(3) Co(1) C(9) C(8) -92.6(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Co(1) C(4) 39.2(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Co(1) C(5) 83.1(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Co(1) C(6) -177.0(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) Co(1) C(7) -142.4(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Co(1) C(8) -92.9(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Co(1) C(9) -52.0(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) -0.5(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) Co(1) C(5) -118.9(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) Co(1) C(6) 156.1(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) Co(1) C(7) 150(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) Co(1) C(8) 65.5(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) Co(1) C(9) 109.6(4) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(1) C(5) -38.8(4) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(6) C(7) -178.9(3) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(6) C(9) -79.7(4) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(7) C(6) 6(1) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(7) C(8) -93(1) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(8) C(7) 168.0(4) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(8) C(9) 69.1(4) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(9) C(6) 124.5(4) 1_555 1_555 1_555 1_555 yes C(4) Co(1) C(9) C(8) -136.7(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) Co(1) C(5) 37.6(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) Co(1) C(6) -66.1(7) 1_555 1_555 1_555 1_555 yes C(4) C(3) Co(1) C(7) -172.7(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) Co(1) C(8) -137.8(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) Co(1) C(9) -89.4(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) Co(1) C(6) 120.0(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) Co(1) C(7) 167.3(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) Co(1) C(8) 43(2) 1_555 1_555 1_555 1_555 yes C(4) C(5) Co(1) C(9) 70.4(5) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(6) C(7) 135.8(3) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(6) C(9) -125.0(3) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(7) C(6) -74.6(4) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(7) C(8) -174.7(3) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(8) C(7) 127(2) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(8) C(9) 28(2) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(9) C(6) 84.0(3) 1_555 1_555 1_555 1_555 yes C(5) Co(1) C(9) C(8) -177.1(3) 1_555 1_555 1_555 1_555 yes C(5) C(1) Co(1) C(6) 82.0(4) 1_555 1_555 1_555 1_555 yes C(5) C(1) Co(1) C(7) 133.8(3) 1_555 1_555 1_555 1_555 yes C(5) C(1) Co(1) C(8) -177.5(4) 1_555 1_555 1_555 1_555 yes C(5) C(1) Co(1) C(9) 33(1) 1_555 1_555 1_555 1_555 yes C(5) C(4) Co(1) C(6) -85.0(4) 1_555 1_555 1_555 1_555 yes C(5) C(4) Co(1) C(7) -90(1) 1_555 1_555 1_555 1_555 yes C(5) C(4) Co(1) C(8) -175.6(3) 1_555 1_555 1_555 1_555 yes C(5) C(4) Co(1) C(9) -131.6(3) 1_555 1_555 1_555 1_555 yes C(6) Co(1) C(7) C(8) -100.1(3) 1_555 1_555 1_555 1_555 yes C(6) Co(1) C(8) C(7) 49.2(2) 1_555 1_555 1_555 1_555 yes C(6) Co(1) C(8) C(9) -49.7(2) 1_555 1_555 1_555 1_555 yes C(6) Co(1) C(9) C(8) 98.8(3) 1_555 1_555 1_555 1_555 yes C(6) P(1) O(2) C(10) 103.0(4) 1_555 1_555 1_555 1_555 yes C(6) P(1) O(3) C(12) 175.3(4) 1_555 1_555 1_555 1_555 yes C(6) C(7) Co(1) C(8) 100.1(3) 1_555 1_555 1_555 1_555 yes C(6) C(7) Co(1) C(9) 49.7(2) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) 0.5(3) 1_555 1_555 1_555 1_555 yes C(6) C(9) Co(1) C(7) -49.5(2) 1_555 1_555 1_555 1_555 yes C(6) C(9) Co(1) C(8) -98.8(3) 1_555 1_555 1_555 1_555 yes C(6) C(9) C(8) C(7) -0.5(3) 1_555 1_555 1_555 1_555 yes C(7) Co(1) C(6) C(9) 99.2(3) 1_555 1_555 1_555 1_555 yes C(7) Co(1) C(8) C(9) -98.8(3) 1_555 1_555 1_555 1_555 yes C(7) Co(1) C(9) C(8) 49.4(2) 1_555 1_555 1_555 1_555 yes C(7) P(2) O(5) C(14) -82.1(4) 1_555 1_555 1_555 1_555 yes C(7) P(2) O(6) C(16) 119.2(4) 1_555 1_555 1_555 1_555 yes C(7) C(6) Co(1) C(8) -49.0(2) 1_555 1_555 1_555 1_555 yes C(7) C(6) Co(1) C(9) -99.2(3) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(9) C(8) 0.5(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) Co(1) C(9) 98.8(3) 1_555 1_555 1_555 1_555 yes C(8) Co(1) C(6) C(9) 50.2(2) 1_555 1_555 1_555 1_555 yes C(8) P(3) O(8) C(18) -58.2(5) 1_555 1_555 1_555 1_555 yes C(8) P(3) O(9) C(20) -180.0(4) 1_555 1_555 1_555 1_555 yes C(8) C(7) Co(1) C(9) -50.4(2) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(6) C(9) -0.5(3) 1_555 1_555 1_555 1_555 yes C(9) P(4) O(11) C(22) 63.9(4) 1_555 1_555 1_555 1_555 yes C(9) P(4) O(12) C(24) -139.0(6) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(27) C(28) -120.6(6) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(28) C(27) 35.5(4) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(28) C(29) -85.9(4) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(29) C(28) 75.9(4) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(29) C(30) -38.6(4) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(30) C(29) 115.6(5) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(31) C(32) -127.2(3) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(31) C(34) 133.5(3) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(32) C(31) 78.5(4) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(32) C(33) 177.6(3) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(33) C(32) -18(2) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(33) C(34) 80(2) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(34) C(31) -73.1(4) 1_555 1_555 1_555 1_555 yes C(26) Co(2) C(34) C(33) -171.9(3) 1_555 1_555 1_555 1_555 yes C(26) C(27) Co(2) C(28) 120.6(6) 1_555 1_555 1_555 1_555 yes C(26) C(27) Co(2) C(29) 83.9(4) 1_555 1_555 1_555 1_555 yes C(26) C(27) Co(2) C(30) 36.8(4) 1_555 1_555 1_555 1_555 yes C(26) C(27) Co(2) C(31) -85.7(4) 1_555 1_555 1_555 1_555 yes C(26) C(27) Co(2) C(32) -132.3(4) 1_555 1_555 1_555 1_555 yes C(26) C(27) Co(2) C(33) -170.8(3) 1_555 1_555 1_555 1_555 yes C(26) C(27) Co(2) C(34) -71.5(9) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) -1.2(7) 1_555 1_555 1_555 1_555 yes C(26) C(30) Co(2) C(27) -34.6(4) 1_555 1_555 1_555 1_555 yes C(26) C(30) Co(2) C(28) -76.4(4) 1_555 1_555 1_555 1_555 yes C(26) C(30) Co(2) C(29) -115.6(5) 1_555 1_555 1_555 1_555 yes C(26) C(30) Co(2) C(31) 77.9(4) 1_555 1_555 1_555 1_555 yes C(26) C(30) Co(2) C(32) 38(1) 1_555 1_555 1_555 1_555 yes C(26) C(30) Co(2) C(33) 175.7(4) 1_555 1_555 1_555 1_555 yes C(26) C(30) Co(2) C(34) 128.8(3) 1_555 1_555 1_555 1_555 yes C(26) C(30) C(29) C(28) -0.7(6) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(26) C(30) 121.5(6) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(28) C(29) -121.4(6) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(29) C(28) 35.2(4) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(29) C(30) -79.4(4) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(30) C(29) 81.1(4) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(31) C(32) -86.1(3) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(31) C(34) 174.5(3) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(32) C(31) 115.3(3) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(32) C(33) -145.6(3) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(33) C(32) 58.3(4) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(33) C(34) 157.4(3) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(34) C(31) -17.7(9) 1_555 1_555 1_555 1_555 yes C(27) Co(2) C(34) C(33) -116.5(8) 1_555 1_555 1_555 1_555 yes C(27) C(26) Co(2) C(28) -36.3(4) 1_555 1_555 1_555 1_555 yes C(27) C(26) Co(2) C(29) -80.1(4) 1_555 1_555 1_555 1_555 yes C(27) C(26) Co(2) C(30) -121.5(6) 1_555 1_555 1_555 1_555 yes C(27) C(26) Co(2) C(31) 113.6(4) 1_555 1_555 1_555 1_555 yes C(27) C(26) Co(2) C(32) 67.3(5) 1_555 1_555 1_555 1_555 yes C(27) C(26) Co(2) C(33) 84(2) 1_555 1_555 1_555 1_555 yes C(27) C(26) Co(2) C(34) 158.8(3) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(30) C(29) 0.0(6) 1_555 1_555 1_555 1_555 yes C(27) C(28) Co(2) C(29) 121.4(6) 1_555 1_555 1_555 1_555 yes C(27) C(28) Co(2) C(30) 79.3(5) 1_555 1_555 1_555 1_555 yes C(27) C(28) Co(2) C(31) -54.2(6) 1_555 1_555 1_555 1_555 yes C(27) C(28) Co(2) C(32) -89.8(4) 1_555 1_555 1_555 1_555 yes C(27) C(28) Co(2) C(33) -138.9(4) 1_555 1_555 1_555 1_555 yes C(27) C(28) Co(2) C(34) -172.0(5) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) 1.1(6) 1_555 1_555 1_555 1_555 yes C(28) Co(2) C(26) C(30) 85.2(4) 1_555 1_555 1_555 1_555 yes C(28) Co(2) C(29) C(30) -114.6(5) 1_555 1_555 1_555 1_555 yes C(28) Co(2) C(30) C(29) 39.2(3) 1_555 1_555 1_555 1_555 yes C(28) Co(2) C(31) C(32) -49.8(5) 1_555 1_555 1_555 1_555 yes C(28) Co(2) C(31) C(34) -149.2(4) 1_555 1_555 1_555 1_555 yes C(28) Co(2) C(32) C(31) 156.7(3) 1_555 1_555 1_555 1_555 yes C(28) Co(2) C(32) C(33) -104.2(3) 1_555 1_555 1_555 1_555 yes C(28) Co(2) C(33) C(32) 99.4(3) 1_555 1_555 1_555 1_555 yes C(28) Co(2) C(33) C(34) -161.6(3) 1_555 1_555 1_555 1_555 yes C(28) Co(2) C(34) C(31) 143.3(5) 1_555 1_555 1_555 1_555 yes C(28) Co(2) C(34) C(33) 44.5(6) 1_555 1_555 1_555 1_555 yes C(28) C(27) Co(2) C(29) -36.7(4) 1_555 1_555 1_555 1_555 yes C(28) C(27) Co(2) C(30) -83.8(5) 1_555 1_555 1_555 1_555 yes C(28) C(27) Co(2) C(31) 153.8(3) 1_555 1_555 1_555 1_555 yes C(28) C(27) Co(2) C(32) 107.2(4) 1_555 1_555 1_555 1_555 yes C(28) C(27) Co(2) C(33) 68.6(5) 1_555 1_555 1_555 1_555 yes C(28) C(27) Co(2) C(34) 168.0(7) 1_555 1_555 1_555 1_555 yes C(28) C(27) C(26) C(30) 0.7(7) 1_555 1_555 1_555 1_555 yes C(28) C(29) Co(2) C(30) 114.6(5) 1_555 1_555 1_555 1_555 yes C(28) C(29) Co(2) C(31) 170.6(8) 1_555 1_555 1_555 1_555 yes C(28) C(29) Co(2) C(32) -56.9(5) 1_555 1_555 1_555 1_555 yes C(28) C(29) Co(2) C(33) -102.3(3) 1_555 1_555 1_555 1_555 yes C(28) C(29) Co(2) C(34) -152.8(3) 1_555 1_555 1_555 1_555 yes C(29) Co(2) C(26) C(30) 41.5(4) 1_555 1_555 1_555 1_555 yes C(29) Co(2) C(31) C(32) 143.3(10) 1_555 1_555 1_555 1_555 yes C(29) Co(2) C(31) C(34) 43(1) 1_555 1_555 1_555 1_555 yes C(29) Co(2) C(32) C(31) -166.3(4) 1_555 1_555 1_555 1_555 yes C(29) Co(2) C(32) C(33) -67.2(5) 1_555 1_555 1_555 1_555 yes C(29) Co(2) C(33) C(32) 144.9(4) 1_555 1_555 1_555 1_555 yes C(29) Co(2) C(33) C(34) -116.0(4) 1_555 1_555 1_555 1_555 yes C(29) Co(2) C(34) C(31) -169.0(4) 1_555 1_555 1_555 1_555 yes C(29) Co(2) C(34) C(33) 92.2(4) 1_555 1_555 1_555 1_555 yes C(29) C(28) Co(2) C(30) -42.1(4) 1_555 1_555 1_555 1_555 yes C(29) C(28) Co(2) C(31) -175.6(4) 1_555 1_555 1_555 1_555 yes C(29) C(28) Co(2) C(32) 148.8(4) 1_555 1_555 1_555 1_555 yes C(29) C(28) Co(2) C(33) 99.7(4) 1_555 1_555 1_555 1_555 yes C(29) C(28) Co(2) C(34) 66.6(7) 1_555 1_555 1_555 1_555 yes C(29) C(30) Co(2) C(31) -166.4(3) 1_555 1_555 1_555 1_555 yes C(29) C(30) Co(2) C(32) 153(1) 1_555 1_555 1_555 1_555 yes C(29) C(30) Co(2) C(33) -68.7(5) 1_555 1_555 1_555 1_555 yes C(29) C(30) Co(2) C(34) -115.6(3) 1_555 1_555 1_555 1_555 yes C(30) Co(2) C(31) C(32) -170.0(3) 1_555 1_555 1_555 1_555 yes C(30) Co(2) C(31) C(34) 90.7(4) 1_555 1_555 1_555 1_555 yes C(30) Co(2) C(32) C(31) 46(1) 1_555 1_555 1_555 1_555 yes C(30) Co(2) C(32) C(33) 145(1) 1_555 1_555 1_555 1_555 yes C(30) Co(2) C(33) C(32) -169.5(4) 1_555 1_555 1_555 1_555 yes C(30) Co(2) C(33) C(34) -70.4(5) 1_555 1_555 1_555 1_555 yes C(30) Co(2) C(34) C(31) -118.7(4) 1_555 1_555 1_555 1_555 yes C(30) Co(2) C(34) C(33) 142.5(4) 1_555 1_555 1_555 1_555 yes C(30) C(26) Co(2) C(31) -124.9(4) 1_555 1_555 1_555 1_555 yes C(30) C(26) Co(2) C(32) -171.2(4) 1_555 1_555 1_555 1_555 yes C(30) C(26) Co(2) C(33) -154(2) 1_555 1_555 1_555 1_555 yes C(30) C(26) Co(2) C(34) -79.6(5) 1_555 1_555 1_555 1_555 yes C(30) C(29) Co(2) C(31) 56(1) 1_555 1_555 1_555 1_555 yes C(30) C(29) Co(2) C(32) -171.5(4) 1_555 1_555 1_555 1_555 yes C(30) C(29) Co(2) C(33) 143.1(3) 1_555 1_555 1_555 1_555 yes C(30) C(29) Co(2) C(34) 92.6(4) 1_555 1_555 1_555 1_555 yes C(31) Co(2) C(32) C(33) 99.1(3) 1_555 1_555 1_555 1_555 yes C(31) Co(2) C(33) C(32) -49.4(2) 1_555 1_555 1_555 1_555 yes C(31) Co(2) C(33) C(34) 49.7(2) 1_555 1_555 1_555 1_555 yes C(31) Co(2) C(34) C(33) -98.8(3) 1_555 1_555 1_555 1_555 yes C(31) P(5) O(14) C(35) -92.4(5) 1_555 1_555 1_555 1_555 yes C(31) P(5) O(15) C(37) -175.3(4) 1_555 1_555 1_555 1_555 yes C(31) C(32) Co(2) C(33) -99.1(3) 1_555 1_555 1_555 1_555 yes C(31) C(32) Co(2) C(34) -49.5(2) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) 0.3(3) 1_555 1_555 1_555 1_555 yes C(31) C(34) Co(2) C(32) 49.2(2) 1_555 1_555 1_555 1_555 yes C(31) C(34) Co(2) C(33) 98.8(3) 1_555 1_555 1_555 1_555 yes C(31) C(34) C(33) C(32) -0.3(3) 1_555 1_555 1_555 1_555 yes C(32) Co(2) C(31) C(34) -99.4(3) 1_555 1_555 1_555 1_555 yes C(32) Co(2) C(33) C(34) 99.1(3) 1_555 1_555 1_555 1_555 yes C(32) Co(2) C(34) C(33) -49.6(2) 1_555 1_555 1_555 1_555 yes C(32) P(6) O(17) C(39) -80.5(4) 1_555 1_555 1_555 1_555 yes C(32) P(6) O(18) C(41) 170.6(3) 1_555 1_555 1_555 1_555 yes C(32) C(31) Co(2) C(33) 49.7(2) 1_555 1_555 1_555 1_555 yes C(32) C(31) Co(2) C(34) 99.4(3) 1_555 1_555 1_555 1_555 yes C(32) C(31) C(34) C(33) 0.3(3) 1_555 1_555 1_555 1_555 yes C(32) C(33) Co(2) C(34) -99.1(3) 1_555 1_555 1_555 1_555 yes C(33) Co(2) C(31) C(34) -49.7(2) 1_555 1_555 1_555 1_555 yes C(33) P(7) O(20) C(43) -100.1(4) 1_555 1_555 1_555 1_555 yes C(33) P(7) O(21) C(45) 174.8(3) 1_555 1_555 1_555 1_555 yes C(33) C(32) Co(2) C(34) 49.6(2) 1_555 1_555 1_555 1_555 yes C(33) C(32) C(31) C(34) -0.3(3) 1_555 1_555 1_555 1_555 yes C(34) P(8) O(23) C(47) -53.4(4) 1_555 1_555 1_555 1_555 yes C(34) P(8) O(24) C(49) 104.6(4) 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 Ce(1) O(13) 2.521(3) . . no Ce(1) O(25) 2.581(4) . . no Ce(1) O(26) 2.594(3) . . no Ce(1) O(28) 2.692(4) . . no Ce(1) O(29) 2.550(3) . . no Ce(1) O(31) 2.579(4) . . no Ce(1) O(32) 2.694(4) . . no Ce(2) O(7) 2.509(3) . 1_565 no Ce(2) O(19) 2.505(3) . . no Ce(2) O(34) 2.593(4) . . no Ce(2) O(35) 2.585(4) . . no Ce(2) O(37) 2.731(4) . . no Ce(2) O(38) 2.569(4) . . no Ce(2) O(40) 2.636(4) . . no Ce(2) O(41) 2.661(4) . . no O(5) C(41) 3.357(6) . 2_545 no O(6) C(42) 3.588(7) . 2_545 no O(7) O(40) 2.934(5) . 1_545 no O(7) O(35) 3.064(6) . 1_545 no O(7) O(19) 3.074(4) . 1_545 no O(8) C(42) 3.588(7) . 2_545 no O(8) C(41) 3.598(6) . 2_545 no O(10) O(37) 2.807(5) . 1_545 no O(10) O(41) 2.962(5) . 1_545 no O(10) O(38) 3.069(4) . 1_545 no O(10) N(5) 3.069(5) . 1_545 no O(11) C(48) 3.580(9) . 2_645 no O(12) C(48) 3.494(9) . 2_645 no O(17) C(15) 3.558(6) . 2_555 no O(20) C(15) 3.431(6) . 2_555 no O(27) C(14) 3.017(7) . 3_555 no O(27) C(15) 3.222(6) . 3_555 no O(28) C(2) 3.301(6) . 3_555 no O(28) C(1) 3.593(6) . 3_555 no O(29) C(44) 3.556(7) . 2_545 no O(30) C(4) 3.221(7) . 3_555 no O(30) C(5) 3.336(7) . 3_555 no O(30) C(3) 3.484(7) . 3_555 no O(33) C(30) 3.320(7) . 4_555 no O(33) C(49) 3.443(7) . 4_555 no O(33) C(50) 3.540(10) . 4_555 no O(36) C(43) 3.301(6) . 3_565 no O(36) C(28) 3.414(7) . 3_565 no O(36) C(42) 3.418(7) . 3_565 no O(36) C(44) 3.443(7) . 3_565 no O(39) C(17) 3.502(8) . 4_554 no O(39) C(19) 3.528(9) . 4_554 no O(41) C(12) 3.427(6) . 2_655 no O(41) C(13) 3.435(7) . 2_655 no O(41) C(37) 3.515(6) . 2_655 no O(42) C(12) 3.493(7) . 2_655 no C(15) C(45) 3.577(7) . 2_545 no C(16) C(44) 3.552(8) . 2_545 no C(19) C(46) 3.599(10) . 1_545 no #------------------------------------------------------------------------------