Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 loop_ _publ_author_name 'Takayuki Ishida' 'Takashi Kawakami' 'Shin-ichi Mitsubori' 'Takashi Nogami' 'Kizashi Yamaguchi' 'Hiizu Iwamura' _publ_contact_author_name 'Dr Takayuki Ishida' _publ_contact_author_address ; Department of Applied Physics and Chemistry, The University of Electro-Communications, Chofu, Tokyo 182-8585, Japan ; _publ_contact_author_email ' ishi@pc.uec.ac.jp ' _publ_contact_author_fax ' +81-424-43-5501 ' _publ_contact_author_phone ' +81-424-43-5490 ' _publ_requested_journal ' J. Chem. Soc., Dalton Trans.' _publ_section_title ; Antiferromagnetic Coupling of Transition Metal Spins across Pyrimidine and Pyrazine Bridges: Structures and Magnetic Properties of Dinuclear Manganese(II), Cobalt(II), Nickel(II) and Copper(II) 1,1,1,5,5,5- Hexafluoropentane-2,4-dionate Complexes Containing 4,6-Di(2-pyridyl)pyrimidine or 2,3-Di(2-pyridyl)pyrazine ; data_DPPM-Mn_ _database_code_CSD 180719 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C37 H17 F24 N4 Mn2 O8 ' _chemical_formula_moiety '?' _chemical_formula_weight 1211.40 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 14.012(3) _cell_length_b 15.195(4) _cell_length_c 11.832(2) _cell_angle_alpha 96.148(10) _cell_angle_beta 91.385(5) _cell_angle_gamma 66.51(1) _cell_volume 2296.5(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 12105 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 25.3 _cell_measurement_temperature 100.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'needle' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.120 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.752 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.701 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.790 _exptl_absorpt_correction_T_max 0.917 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 19109 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9367 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9367 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9865 _reflns_number_gt 6730 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0578 _refine_ls_wR_factor_ref 0.1631 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9865 _refine_ls_number_parameters 801 _refine_ls_goodness_of_fit_ref 1.429 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.06500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0022 _refine_diff_density_max 0.95 _refine_diff_density_min -0.68 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0000(10) _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) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Mn' 'Mn' 0.337 0.728 ;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 Mn(1) Mn 0.10693(4) 0.11207(4) 0.32752(4) 0.0280(1) Uani 1.00 d . . . Mn(2) Mn 0.43056(4) 0.26213(4) 0.12324(4) 0.0287(1) Uani 1.00 d . . . F(1) F -0.2506(2) 0.2174(2) 0.4361(2) 0.0463(6) Uani 1.00 d . . . F(2) F -0.2946(2) 0.1440(2) 0.2904(2) 0.0447(6) Uani 1.00 d . . . F(3) F -0.2002(2) 0.0621(2) 0.4199(2) 0.0448(6) Uani 1.00 d . . . F(4) F 0.0019(2) 0.0832(2) -0.0714(2) 0.0562(7) Uani 1.00 d . . . F(5) F -0.1507(2) 0.1899(3) -0.0340(2) 0.095(1) Uani 1.00 d . . . F(6) F -0.0192(2) 0.2292(2) -0.0226(2) 0.0645(8) Uani 1.00 d . . . F(7) F -0.1753(7) 0.4157(7) 0.3741(10) 0.111(3) Uani 0.56 d P . . F(7a) F -0.1828(7) 0.4188(9) 0.3959(10) 0.077(3) Uani 0.44 d P . . F(8) F -0.1179(5) 0.4883(5) 0.4997(6) 0.075(2) Uani 0.56 d P . . F(8a) F -0.0837(9) 0.4945(6) 0.441(1) 0.116(4) Uani 0.44 d P . . F(9) F -0.0561(6) 0.4665(5) 0.3341(7) 0.087(2) Uani 0.56 d P . . F(9a) F -0.0887(5) 0.4305(6) 0.2754(7) 0.068(2) Uani 0.44 d P . . F(10) F 0.1942(4) 0.1778(5) 0.7165(5) 0.065(2) Uani 0.57 d P . . F(10a) F 0.0725(9) 0.2938(9) 0.7574(10) 0.072(3) Uani 0.43 d P . . F(11) F 0.0527(7) 0.2835(6) 0.7673(7) 0.075(2) Uani 0.57 d P . . F(11a) F 0.0086(7) 0.1848(8) 0.7275(8) 0.078(3) Uani 0.43 d P . . F(12) F 0.0594(7) 0.1430(6) 0.7254(6) 0.083(2) Uani 0.57 d P . . F(12a) F 0.1748(6) 0.1335(6) 0.7234(6) 0.053(2) Uani 0.43 d P . . F(13) F 0.5679(2) 0.5176(2) 0.0898(3) 0.0776(10) Uani 1.00 d . . . F(14) F 0.7056(2) 0.4349(2) 0.1743(2) 0.0607(8) Uani 1.00 d . . . F(15) F 0.6711(2) 0.3815(3) 0.0090(3) 0.094(1) Uani 1.00 d . . . F(16) F 0.5211(2) 0.2780(2) 0.5157(2) 0.0432(6) Uani 1.00 d . . . F(17) F 0.5653(2) 0.3993(2) 0.5201(2) 0.0409(6) Uani 1.00 d . . . F(18) F 0.4031(2) 0.4221(2) 0.5089(2) 0.0446(6) Uani 1.00 d . . . F(19) F 0.1652(3) 0.5702(2) 0.1813(3) 0.102(1) Uani 1.00 d . . . F(20) F 0.0656(2) 0.5605(2) 0.0476(3) 0.0806(9) Uani 1.00 d . . . F(21) F 0.0738(3) 0.4908(3) 0.1947(4) 0.130(1) Uani 1.00 d . . . F(22) F 0.3555(3) 0.2268(2) -0.2775(2) 0.0917(10) Uani 1.00 d . . . F(23) F 0.2411(2) 0.3721(2) -0.2825(2) 0.0629(8) Uani 1.00 d . . . F(24) F 0.4026(2) 0.3441(2) -0.2629(2) 0.0784(9) Uani 1.00 d . . . O(1) O -0.0373(2) 0.0987(2) 0.3611(2) 0.0322(7) Uani 1.00 d . . . O(2) O 0.0559(2) 0.1126(2) 0.1521(2) 0.0337(7) Uani 1.00 d . . . O(3) O 0.0350(2) 0.2674(2) 0.3358(2) 0.0401(7) Uani 1.00 d . . . O(4) O 0.1303(2) 0.1434(2) 0.5039(2) 0.0274(6) Uani 1.00 d . . . O(5) O 0.5277(2) 0.3357(2) 0.0935(2) 0.0388(7) Uani 1.00 d . . . O(6) O 0.4579(2) 0.2966(2) 0.2991(2) 0.0322(6) Uani 1.00 d . . . O(7) O 0.2749(2) 0.3673(2) 0.1440(2) 0.0383(7) Uani 1.00 d . . . O(8) O 0.3908(2) 0.2608(2) -0.0574(2) 0.0335(6) Uani 1.00 d . . . N(1) N 0.2026(2) -0.0475(2) 0.3089(2) 0.0302(8) Uani 1.00 d . . . N(2) N 0.2665(2) 0.0890(2) 0.2600(2) 0.0271(7) Uani 1.00 d . . . N(3) N 0.3866(2) 0.1442(2) 0.1838(2) 0.0290(7) Uani 1.00 d . . . N(4) N 0.5668(2) 0.1196(2) 0.0848(2) 0.0303(8) Uani 1.00 d . . . C(1) C 0.1638(3) -0.1130(3) 0.3265(3) 0.037(1) Uani 1.00 d . . . C(2) C 0.2207(3) -0.2122(3) 0.3040(3) 0.040(1) Uani 1.00 d . . . C(3) C 0.3205(3) -0.2448(3) 0.2613(3) 0.042(1) Uani 1.00 d . . . C(4) C 0.3621(3) -0.1780(3) 0.2421(3) 0.039(1) Uani 1.00 d . . . C(5) C 0.3013(3) -0.0802(3) 0.2664(3) 0.0306(9) Uani 1.00 d . . . C(6) C 0.3375(3) -0.0034(3) 0.2431(3) 0.0290(9) Uani 1.00 d . . . C(7) C 0.4367(3) -0.0238(3) 0.2003(3) 0.0305(9) Uani 1.00 d . . . C(8) C 0.4587(2) 0.0517(3) 0.1700(3) 0.0284(8) Uani 1.00 d . . . C(9) C 0.2943(2) 0.1582(3) 0.2303(3) 0.0275(8) Uani 1.00 d . . . C(10) C 0.5614(3) 0.0384(3) 0.1181(3) 0.0306(9) Uani 1.00 d . . . C(11) C 0.6446(3) -0.0514(3) 0.1035(3) 0.037(1) Uani 1.00 d . . . C(12) C 0.7365(3) -0.0582(3) 0.0526(3) 0.042(1) Uani 1.00 d . . . C(13) C 0.7422(3) 0.0237(3) 0.0174(3) 0.040(1) Uani 1.00 d . . . C(14) C 0.6560(3) 0.1110(3) 0.0355(3) 0.038(1) Uani 1.00 d . . . C(15) C -0.2161(3) 0.1373(3) 0.3613(3) 0.0329(9) Uani 1.00 d . . . C(16) C -0.1166(3) 0.1279(2) 0.3012(3) 0.0285(9) Uani 1.00 d . . . C(17) C -0.1245(3) 0.1527(3) 0.1894(3) 0.0320(9) Uani 1.00 d . . . C(18) C -0.0368(3) 0.1408(3) 0.1234(3) 0.0328(9) Uani 1.00 d . . . C(19) C -0.0524(3) 0.1616(3) -0.0022(3) 0.042(1) Uani 1.00 d . . . C(20) C -0.0903(4) 0.4236(3) 0.3983(5) 0.058(1) Uani 1.00 d . . . C(21) C -0.0065(3) 0.3246(3) 0.4226(4) 0.040(1) Uani 1.00 d . . . C(22) C 0.0111(3) 0.3076(3) 0.5374(4) 0.039(1) Uani 1.00 d . . . C(23) C 0.0783(2) 0.2190(3) 0.5679(3) 0.0301(9) Uani 1.00 d . . . C(24) C 0.0898(3) 0.2066(3) 0.6959(4) 0.045(1) Uani 1.00 d . . . C(25) C 0.6294(3) 0.4277(3) 0.1093(4) 0.049(1) Uani 1.00 d . . . C(26) C 0.5674(3) 0.3792(3) 0.1648(3) 0.0330(9) Uani 1.00 d . . . C(27) C 0.5613(3) 0.3878(3) 0.2834(3) 0.0322(9) Uani 1.00 d . . . C(28) C 0.5056(3) 0.3461(2) 0.3409(3) 0.0287(9) Uani 1.00 d . . . C(29) C 0.4996(3) 0.3619(3) 0.4733(3) 0.0320(9) Uani 1.00 d . . . C(30) C 0.1294(3) 0.5105(3) 0.1246(4) 0.052(1) Uani 1.00 d . . . C(31) C 0.2201(3) 0.4193(3) 0.0707(3) 0.0360(10) Uani 1.00 d . . . C(32) C 0.2332(3) 0.4038(3) -0.0475(3) 0.0338(10) Uani 1.00 d . . . C(33) C 0.3171(3) 0.3266(3) -0.1019(3) 0.0317(9) Uani 1.00 d . . . C(34) C 0.3263(4) 0.3180(3) -0.2316(3) 0.050(1) Uani 1.00 d . . . C(35) C 0.4591(3) -0.0596(3) 0.5418(3) 0.041(1) Uani 1.00 d . . . C(36) C 0.5645(3) -0.0960(3) 0.5103(3) 0.039(1) Uani 1.00 d . . . C(37) C 0.6044(3) -0.0358(3) 0.4676(3) 0.038(1) Uani 1.00 d . . . H(1) H 0.093(3) -0.089(3) 0.359(3) 0.031(9) Uiso 1.00 d . . . H(2) H 0.178(3) -0.253(3) 0.314(4) 0.06(1) Uiso 1.00 d . . . H(3) H 0.362(3) -0.312(3) 0.237(4) 0.05(1) Uiso 1.00 d . . . H(4) H 0.430(3) -0.196(3) 0.211(4) 0.06(1) Uiso 1.00 d . . . H(5) H 0.491(3) -0.083(3) 0.191(3) 0.05(1) Uiso 1.00 d . . . H(6) H 0.244(3) 0.225(3) 0.245(3) 0.036(10) Uiso 1.00 d . . . H(7) H 0.648(3) -0.110(3) 0.127(3) 0.033(10) Uiso 1.00 d . . . H(8) H 0.794(3) -0.123(3) 0.042(3) 0.04(1) Uiso 1.00 d . . . H(9) H 0.806(3) 0.016(3) -0.017(3) 0.04(1) Uiso 1.00 d . . . H(10) H 0.656(3) 0.170(3) 0.009(4) 0.05(1) Uiso 1.00 d . . . H(11) H -0.188(3) 0.176(3) 0.160(3) 0.04(1) Uiso 1.00 d . . . H(12) H -0.021(3) 0.362(3) 0.596(3) 0.04(1) Uiso 1.00 d . . . H(13) H 0.598(3) 0.418(3) 0.325(3) 0.031(9) Uiso 1.00 d . . . H(14) H 0.189(3) 0.442(3) -0.091(4) 0.06(1) Uiso 1.00 d . . . H(15) H 0.441(4) -0.098(4) 0.572(4) 0.07(1) Uiso 1.00 d . . . H(16) H 0.613(3) -0.164(3) 0.516(4) 0.05(1) Uiso 1.00 d . . . H(17) H 0.676(3) -0.065(3) 0.449(4) 0.05(1) Uiso 1.00 d . . . 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 Mn(1) 0.0257(3) 0.0332(3) 0.0228(3) -0.0088(2) -0.0003(2) 0.0047(2) Mn(2) 0.0256(3) 0.0365(3) 0.0218(3) -0.0105(2) 0.0006(2) 0.0017(2) F(1) 0.044(1) 0.050(1) 0.033(1) -0.007(1) 0.011(1) -0.003(1) F(2) 0.029(1) 0.073(2) 0.031(1) -0.018(1) 0.0001(9) 0.008(1) F(3) 0.041(1) 0.051(1) 0.048(1) -0.0206(10) 0.000(1) 0.019(1) F(4) 0.072(2) 0.066(2) 0.024(1) -0.022(1) 0.003(1) 0.000(1) F(5) 0.034(1) 0.196(4) 0.037(1) -0.017(2) -0.008(1) 0.052(2) F(6) 0.103(2) 0.057(2) 0.034(1) -0.029(2) 0.002(1) 0.016(1) F(7) 0.081(5) 0.058(5) 0.176(8) -0.009(4) -0.090(5) 0.020(5) F(7a) 0.029(4) 0.086(7) 0.092(6) 0.010(4) 0.020(4) 0.040(5) F(8) 0.081(4) 0.035(3) 0.066(4) 0.023(3) 0.008(3) 0.002(3) F(8a) 0.139(8) 0.021(4) 0.17(1) -0.017(4) -0.102(7) 0.014(5) F(9) 0.095(5) 0.045(3) 0.101(5) 0.004(3) 0.036(4) 0.040(3) F(9a) 0.051(4) 0.052(4) 0.079(5) 0.010(3) -0.003(4) 0.034(4) F(10) 0.041(3) 0.099(5) 0.041(3) -0.014(3) -0.005(2) 0.006(3) F(10a) 0.084(5) 0.102(7) 0.038(5) -0.056(4) 0.012(4) -0.033(4) F(11) 0.119(6) 0.043(3) 0.035(3) -0.003(4) 0.023(4) -0.007(3) F(11a) 0.081(5) 0.148(8) 0.040(4) -0.076(4) -0.010(4) 0.039(5) F(12) 0.137(6) 0.105(5) 0.035(3) -0.075(4) -0.014(4) 0.021(3) F(12a) 0.050(4) 0.061(5) 0.024(3) 0.003(3) -0.009(3) 0.009(3) F(13) 0.068(2) 0.090(2) 0.104(2) -0.050(1) -0.033(2) 0.068(2) F(14) 0.049(1) 0.091(2) 0.065(2) -0.046(1) -0.021(1) 0.038(1) F(15) 0.102(2) 0.160(3) 0.059(2) -0.096(2) 0.033(2) -0.008(2) F(16) 0.071(1) 0.031(1) 0.029(1) -0.021(1) -0.003(1) 0.0067(9) F(17) 0.056(1) 0.037(1) 0.034(1) -0.0238(10) -0.008(1) 0.0014(9) F(18) 0.046(1) 0.044(1) 0.037(1) -0.013(1) 0.010(1) -0.007(1) F(19) 0.085(2) 0.062(2) 0.115(3) 0.002(2) -0.010(2) -0.049(2) F(20) 0.057(2) 0.060(2) 0.077(2) 0.023(1) -0.007(2) -0.008(2) F(21) 0.096(2) 0.080(2) 0.168(4) 0.026(2) 0.099(2) 0.037(2) F(22) 0.156(3) 0.035(1) 0.034(1) 0.011(2) -0.028(2) -0.008(1) F(23) 0.063(2) 0.054(2) 0.040(1) 0.011(1) -0.018(1) 0.009(1) F(24) 0.067(2) 0.107(2) 0.032(1) -0.001(2) 0.015(1) 0.018(1) O(1) 0.029(1) 0.043(1) 0.027(1) -0.014(1) -0.005(1) 0.010(1) O(2) 0.024(1) 0.049(2) 0.022(1) -0.009(1) 0.003(1) 0.005(1) O(3) 0.040(1) 0.034(1) 0.042(2) -0.007(1) 0.000(1) 0.015(1) O(4) 0.026(1) 0.029(1) 0.024(1) -0.0068(9) 0.0010(10) 0.0028(10) O(5) 0.038(1) 0.056(2) 0.029(1) -0.024(1) -0.002(1) 0.010(1) O(6) 0.037(1) 0.042(1) 0.023(1) -0.022(1) 0.001(1) 0.001(1) O(7) 0.033(1) 0.041(2) 0.032(1) -0.007(1) 0.006(1) 0.000(1) O(8) 0.032(1) 0.031(1) 0.025(1) -0.001(1) -0.004(1) 0.001(1) N(1) 0.034(2) 0.031(2) 0.023(1) -0.010(1) -0.004(1) 0.006(1) N(2) 0.025(1) 0.029(2) 0.024(1) -0.007(1) -0.002(1) 0.003(1) N(3) 0.026(1) 0.032(2) 0.023(1) -0.006(1) -0.001(1) -0.002(1) N(4) 0.021(1) 0.043(2) 0.021(1) -0.007(1) 0.001(1) 0.000(1) C(1) 0.045(2) 0.040(2) 0.027(2) -0.017(2) -0.004(2) 0.005(2) C(2) 0.049(2) 0.041(2) 0.031(2) -0.019(2) -0.007(2) 0.009(2) C(3) 0.052(2) 0.030(2) 0.039(2) -0.010(2) -0.011(2) 0.007(2) C(4) 0.040(2) 0.034(2) 0.036(2) -0.008(2) -0.006(2) 0.003(2) C(5) 0.029(2) 0.036(2) 0.023(2) -0.009(1) -0.008(1) 0.006(1) C(6) 0.029(2) 0.029(2) 0.026(2) -0.007(1) -0.008(1) 0.005(1) C(7) 0.026(2) 0.030(2) 0.027(2) -0.003(1) -0.008(1) 0.001(1) C(8) 0.022(2) 0.032(2) 0.021(2) -0.002(1) -0.001(1) -0.004(1) C(9) 0.021(2) 0.030(2) 0.024(2) -0.003(1) -0.002(1) 0.000(1) C(10) 0.021(2) 0.044(2) 0.020(2) -0.007(1) -0.002(1) -0.001(1) C(11) 0.026(2) 0.041(2) 0.031(2) -0.003(2) -0.005(2) -0.001(2) C(12) 0.025(2) 0.052(3) 0.032(2) -0.002(2) -0.001(2) -0.006(2) C(13) 0.022(2) 0.064(3) 0.025(2) -0.009(2) -0.001(2) -0.004(2) C(14) 0.027(2) 0.063(3) 0.021(2) -0.014(2) -0.002(1) 0.003(2) C(15) 0.034(2) 0.036(2) 0.025(2) -0.010(2) 0.003(2) 0.003(2) C(16) 0.028(2) 0.026(2) 0.027(2) -0.007(1) 0.003(1) 0.002(1) C(17) 0.021(2) 0.044(2) 0.026(2) -0.007(1) 0.000(1) 0.007(2) C(18) 0.033(2) 0.039(2) 0.023(2) -0.010(2) -0.001(1) 0.004(2) C(19) 0.028(2) 0.061(3) 0.030(2) -0.008(2) 0.002(2) 0.011(2) C(20) 0.045(2) 0.041(3) 0.079(4) -0.003(2) -0.007(3) 0.022(2) C(21) 0.029(2) 0.028(2) 0.062(3) -0.008(1) -0.007(2) 0.013(2) C(22) 0.031(2) 0.032(2) 0.046(2) -0.004(2) 0.002(2) 0.000(2) C(23) 0.019(1) 0.038(2) 0.032(2) -0.010(1) 0.000(1) 0.001(2) C(24) 0.036(2) 0.049(3) 0.036(2) -0.005(2) 0.001(2) -0.010(2) C(25) 0.050(2) 0.072(3) 0.043(2) -0.040(2) -0.010(2) 0.023(2) C(26) 0.029(2) 0.041(2) 0.032(2) -0.015(1) 0.002(2) 0.010(2) C(27) 0.036(2) 0.030(2) 0.033(2) -0.015(1) -0.003(2) 0.002(2) C(28) 0.032(2) 0.024(2) 0.026(2) -0.008(1) -0.001(1) 0.003(1) C(29) 0.039(2) 0.025(2) 0.032(2) -0.012(1) -0.001(2) 0.003(1) C(30) 0.046(2) 0.039(2) 0.055(3) 0.001(2) 0.016(2) -0.002(2) C(31) 0.028(2) 0.029(2) 0.048(2) -0.008(1) 0.003(2) 0.000(2) C(32) 0.026(2) 0.029(2) 0.039(2) -0.003(1) -0.002(2) 0.003(2) C(33) 0.033(2) 0.026(2) 0.027(2) -0.004(1) -0.006(2) 0.000(1) C(34) 0.056(3) 0.037(2) 0.029(2) 0.009(2) -0.004(2) 0.000(2) C(35) 0.051(2) 0.045(2) 0.034(2) -0.028(2) 0.007(2) -0.004(2) C(36) 0.042(2) 0.030(2) 0.034(2) -0.004(2) -0.006(2) 0.001(2) C(37) 0.023(2) 0.046(2) 0.038(2) -0.012(2) 0.004(2) -0.014(2) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn(1) O(1) 2.161(2) . . yes Mn(1) O(2) 2.179(2) . . yes Mn(1) O(3) 2.157(3) . . yes Mn(1) O(4) 2.138(2) . . yes Mn(1) N(1) 2.243(3) . . yes Mn(1) N(2) 2.272(3) . . yes Mn(2) O(5) 2.132(3) . . yes Mn(2) O(6) 2.154(2) . . yes Mn(2) O(7) 2.129(3) . . yes Mn(2) O(8) 2.195(2) . . yes Mn(2) N(3) 2.297(3) . . yes Mn(2) N(4) 2.253(3) . . yes F(1) C(15) 1.349(4) . . yes F(2) C(15) 1.345(4) . . yes F(3) C(15) 1.339(4) . . yes F(4) C(19) 1.330(5) . . yes F(5) C(19) 1.327(4) . . yes F(6) C(19) 1.329(5) . . yes F(7) F(7a) 0.27(2) . . yes F(7) C(20) 1.27(1) . . yes F(7a) C(20) 1.33(1) . . yes F(8) F(8a) 0.88(2) . . yes F(8) C(20) 1.422(9) . . yes F(8a) F(9) 1.31(1) . . yes F(8a) C(20) 1.178(10) . . yes F(9) F(9a) 1.045(10) . . yes F(9) C(20) 1.267(8) . . yes F(9a) C(20) 1.471(9) . . yes F(10) F(12a) 0.832(8) . . yes F(10) C(24) 1.373(7) . . yes F(10a) F(11) 0.39(2) . . yes F(10a) C(24) 1.38(1) . . yes F(11) C(24) 1.295(9) . . yes F(11a) F(12) 0.74(1) . . yes F(11a) C(24) 1.38(1) . . yes F(12) F(12a) 1.57(1) . . yes F(12) C(24) 1.283(9) . . yes F(12a) C(24) 1.327(8) . . yes F(13) C(25) 1.335(5) . . yes F(14) C(25) 1.334(4) . . yes F(15) C(25) 1.331(5) . . yes F(16) C(29) 1.339(4) . . yes F(17) C(29) 1.342(4) . . yes F(18) C(29) 1.342(4) . . yes F(19) C(30) 1.319(6) . . yes F(20) C(30) 1.331(5) . . yes F(21) C(30) 1.285(6) . . yes F(22) C(34) 1.335(5) . . yes F(23) C(34) 1.324(4) . . yes F(24) C(34) 1.351(6) . . yes O(1) C(16) 1.253(4) . . yes O(2) C(18) 1.246(4) . . yes O(3) C(21) 1.259(5) . . yes O(4) C(23) 1.263(4) . . yes O(5) C(26) 1.268(4) . . yes O(6) C(28) 1.250(4) . . yes O(7) C(31) 1.263(4) . . yes O(8) C(33) 1.268(4) . . yes N(1) C(1) 1.345(5) . . yes N(1) C(5) 1.357(4) . . yes N(2) C(6) 1.355(4) . . yes N(2) C(9) 1.340(5) . . yes N(3) C(8) 1.360(4) . . yes N(3) C(9) 1.345(4) . . yes N(4) C(10) 1.366(5) . . yes N(4) C(14) 1.343(5) . . yes C(1) C(2) 1.394(6) . . yes C(2) C(3) 1.373(6) . . yes C(3) C(4) 1.397(6) . . yes C(4) C(5) 1.388(5) . . yes C(5) C(6) 1.498(5) . . yes C(6) C(7) 1.393(5) . . yes C(7) C(8) 1.384(5) . . yes C(8) C(10) 1.507(5) . . yes C(10) C(11) 1.394(5) . . yes C(11) C(12) 1.396(6) . . yes C(12) C(13) 1.385(6) . . yes C(13) C(14) 1.392(6) . . yes C(15) C(16) 1.529(5) . . yes C(16) C(17) 1.405(5) . . yes C(17) C(18) 1.411(5) . . yes C(18) C(19) 1.545(5) . . yes C(20) C(21) 1.547(5) . . yes C(21) C(22) 1.406(6) . . yes C(22) C(23) 1.382(5) . . yes C(23) C(24) 1.542(5) . . yes C(25) C(26) 1.539(5) . . yes C(26) C(27) 1.398(5) . . yes C(27) C(28) 1.410(5) . . yes C(28) C(29) 1.558(5) . . yes C(30) C(31) 1.545(5) . . yes C(31) C(32) 1.398(5) . . yes C(32) C(33) 1.395(5) . . yes C(33) C(34) 1.530(5) . . yes C(35) C(36) 1.399(6) . . yes C(35) C(37) 1.381(6) . 2_656 yes C(36) C(37) 1.388(6) . . 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) Mn(1) O(2) 83.56(9) . 1_555 1_555 yes O(1) Mn(1) O(3) 93.78(10) . 1_555 1_555 yes O(1) Mn(1) O(4) 92.66(9) . 1_555 1_555 yes O(1) Mn(1) N(1) 94.6(1) . 1_555 1_555 yes O(1) Mn(1) N(2) 164.4(1) . 1_555 1_555 yes O(2) Mn(1) O(3) 85.9(1) . 1_555 1_555 yes O(2) Mn(1) O(4) 167.15(9) . 1_555 1_555 yes O(2) Mn(1) N(1) 93.53(10) . 1_555 1_555 yes O(2) Mn(1) N(2) 87.86(9) . 1_555 1_555 yes O(3) Mn(1) O(4) 82.11(10) . 1_555 1_555 yes O(3) Mn(1) N(1) 171.5(1) . 1_555 1_555 yes O(3) Mn(1) N(2) 98.6(1) . 1_555 1_555 yes O(4) Mn(1) N(1) 99.03(9) . 1_555 1_555 yes O(4) Mn(1) N(2) 98.41(9) . 1_555 1_555 yes N(1) Mn(1) N(2) 72.9(1) . 1_555 1_555 yes O(5) Mn(2) O(6) 83.33(9) . 1_555 1_555 yes O(5) Mn(2) O(7) 107.5(1) . 1_555 1_555 yes O(5) Mn(2) O(8) 89.57(10) . 1_555 1_555 yes O(5) Mn(2) N(3) 157.39(10) . 1_555 1_555 yes O(5) Mn(2) N(4) 89.8(1) . 1_555 1_555 yes O(6) Mn(2) O(7) 89.52(10) . 1_555 1_555 yes O(6) Mn(2) O(8) 167.61(10) . 1_555 1_555 yes O(6) Mn(2) N(3) 86.55(10) . 1_555 1_555 yes O(6) Mn(2) N(4) 100.26(10) . 1_555 1_555 yes O(7) Mn(2) O(8) 82.92(9) . 1_555 1_555 yes O(7) Mn(2) N(3) 92.5(1) . 1_555 1_555 yes O(7) Mn(2) N(4) 161.1(1) . 1_555 1_555 yes O(8) Mn(2) N(3) 103.5(1) . 1_555 1_555 yes O(8) Mn(2) N(4) 89.83(9) . 1_555 1_555 yes N(3) Mn(2) N(4) 72.2(1) . 1_555 1_555 yes F(7a) F(7) C(20) 96(4) . 1_555 1_555 yes F(7) F(7a) C(20) 71(3) . 1_555 1_555 yes F(8a) F(8) C(20) 55.8(8) . 1_555 1_555 yes F(8) F(8a) F(9) 145(1) . 1_555 1_555 yes F(8) F(8a) C(20) 85(1) . 1_555 1_555 yes F(9) F(8a) C(20) 60.9(6) . 1_555 1_555 yes F(8a) F(9) F(9a) 126(1) . 1_555 1_555 yes F(8a) F(9) C(20) 54.3(5) . 1_555 1_555 yes F(9a) F(9) C(20) 78.4(8) . 1_555 1_555 yes F(9) F(9a) C(20) 57.5(6) . 1_555 1_555 yes F(12a) F(10) C(24) 69.0(7) . 1_555 1_555 yes F(11) F(10a) C(24) 70(2) . 1_555 1_555 yes F(10a) F(11) C(24) 93(2) . 1_555 1_555 yes F(12) F(11a) C(24) 67(1) . 1_555 1_555 yes F(11a) F(12) F(12a) 133(1) . 1_555 1_555 yes F(11a) F(12) C(24) 80(1) . 1_555 1_555 yes F(12a) F(12) C(24) 54.4(5) . 1_555 1_555 yes F(10) F(12a) F(12) 126.1(9) . 1_555 1_555 yes F(10) F(12a) C(24) 75.1(7) . 1_555 1_555 yes F(12) F(12a) C(24) 51.9(4) . 1_555 1_555 yes Mn(1) O(1) C(16) 124.9(2) . 1_555 1_555 yes Mn(1) O(2) C(18) 124.4(2) . 1_555 1_555 yes Mn(1) O(3) C(21) 126.1(2) . 1_555 1_555 yes Mn(1) O(4) C(23) 127.3(2) . 1_555 1_555 yes Mn(2) O(5) C(26) 129.1(2) . 1_555 1_555 yes Mn(2) O(6) C(28) 129.2(2) . 1_555 1_555 yes Mn(2) O(7) C(31) 127.4(2) . 1_555 1_555 yes Mn(2) O(8) C(33) 125.9(2) . 1_555 1_555 yes Mn(1) N(1) C(1) 123.2(2) . 1_555 1_555 yes Mn(1) N(1) C(5) 118.4(2) . 1_555 1_555 yes C(1) N(1) C(5) 118.0(3) . 1_555 1_555 yes Mn(1) N(2) C(6) 116.8(2) . 1_555 1_555 yes Mn(1) N(2) C(9) 125.6(2) . 1_555 1_555 yes C(6) N(2) C(9) 117.5(3) . 1_555 1_555 yes Mn(2) N(3) C(8) 117.9(2) . 1_555 1_555 yes Mn(2) N(3) C(9) 125.6(2) . 1_555 1_555 yes C(8) N(3) C(9) 116.5(3) . 1_555 1_555 yes Mn(2) N(4) C(10) 118.9(2) . 1_555 1_555 yes Mn(2) N(4) C(14) 123.1(3) . 1_555 1_555 yes C(10) N(4) C(14) 117.9(3) . 1_555 1_555 yes N(1) C(1) C(2) 123.0(4) . 1_555 1_555 yes C(1) C(2) C(3) 118.7(4) . 1_555 1_555 yes C(2) C(3) C(4) 119.2(4) . 1_555 1_555 yes C(3) C(4) C(5) 119.0(4) . 1_555 1_555 yes N(1) C(5) C(4) 122.0(4) . 1_555 1_555 yes N(1) C(5) C(6) 115.2(3) . 1_555 1_555 yes C(4) C(5) C(6) 122.7(3) . 1_555 1_555 yes N(2) C(6) C(5) 116.5(3) . 1_555 1_555 yes N(2) C(6) C(7) 120.4(3) . 1_555 1_555 yes C(5) C(6) C(7) 123.0(3) . 1_555 1_555 yes C(6) C(7) C(8) 118.4(3) . 1_555 1_555 yes N(3) C(8) C(7) 121.3(3) . 1_555 1_555 yes N(3) C(8) C(10) 115.2(3) . 1_555 1_555 yes C(7) C(8) C(10) 123.5(3) . 1_555 1_555 yes N(2) C(9) N(3) 125.8(3) . 1_555 1_555 yes N(4) C(10) C(8) 115.7(3) . 1_555 1_555 yes N(4) C(10) C(11) 122.3(3) . 1_555 1_555 yes C(8) C(10) C(11) 122.0(4) . 1_555 1_555 yes C(10) C(11) C(12) 118.6(4) . 1_555 1_555 yes C(11) C(12) C(13) 119.4(4) . 1_555 1_555 yes C(12) C(13) C(14) 118.7(4) . 1_555 1_555 yes N(4) C(14) C(13) 123.1(4) . 1_555 1_555 yes F(1) C(15) F(2) 106.9(3) . 1_555 1_555 yes F(1) C(15) F(3) 107.2(3) . 1_555 1_555 yes F(1) C(15) C(16) 110.0(3) . 1_555 1_555 yes F(2) C(15) F(3) 106.8(3) . 1_555 1_555 yes F(2) C(15) C(16) 113.7(3) . 1_555 1_555 yes F(3) C(15) C(16) 111.9(3) . 1_555 1_555 yes O(1) C(16) C(15) 113.7(3) . 1_555 1_555 yes O(1) C(16) C(17) 128.5(3) . 1_555 1_555 yes C(15) C(16) C(17) 117.7(3) . 1_555 1_555 yes C(16) C(17) C(18) 122.5(3) . 1_555 1_555 yes O(2) C(18) C(17) 128.3(3) . 1_555 1_555 yes O(2) C(18) C(19) 113.0(3) . 1_555 1_555 yes C(17) C(18) C(19) 118.6(3) . 1_555 1_555 yes F(4) C(19) F(5) 106.4(4) . 1_555 1_555 yes F(4) C(19) F(6) 106.7(3) . 1_555 1_555 yes F(4) C(19) C(18) 110.9(3) . 1_555 1_555 yes F(5) C(19) F(6) 108.0(4) . 1_555 1_555 yes F(5) C(19) C(18) 113.4(3) . 1_555 1_555 yes F(6) C(19) C(18) 111.1(3) . 1_555 1_555 yes F(7) C(20) F(7a) 11.8(9) . 1_555 1_555 yes F(7) C(20) F(8) 102.0(7) . 1_555 1_555 yes F(7) C(20) F(8a) 124.6(8) . 1_555 1_555 yes F(7) C(20) F(9) 118.7(8) . 1_555 1_555 yes F(7) C(20) F(9a) 81.6(7) . 1_555 1_555 yes F(7) C(20) C(21) 110.0(6) . 1_555 1_555 yes F(7a) C(20) F(8) 91.6(7) . 1_555 1_555 yes F(7a) C(20) F(8a) 118.6(9) . 1_555 1_555 yes F(7a) C(20) F(9) 127.6(7) . 1_555 1_555 yes F(7a) C(20) F(9a) 93.1(7) . 1_555 1_555 yes F(7a) C(20) C(21) 109.1(6) . 1_555 1_555 yes F(8) C(20) F(8a) 38.2(8) . 1_555 1_555 yes F(8) C(20) F(9) 102.6(6) . 1_555 1_555 yes F(8) C(20) F(9a) 137.1(5) . 1_555 1_555 yes F(8) C(20) C(21) 110.3(4) . 1_555 1_555 yes F(8a) C(20) F(9) 64.8(8) . 1_555 1_555 yes F(8a) C(20) F(9a) 105.0(8) . 1_555 1_555 yes F(8a) C(20) C(21) 118.9(6) . 1_555 1_555 yes F(9) C(20) F(9a) 44.1(5) . 1_555 1_555 yes F(9) C(20) C(21) 112.2(4) . 1_555 1_555 yes F(9a) C(20) C(21) 108.2(4) . 1_555 1_555 yes O(3) C(21) C(20) 115.1(4) . 1_555 1_555 yes O(3) C(21) C(22) 127.9(3) . 1_555 1_555 yes C(20) C(21) C(22) 116.9(4) . 1_555 1_555 yes C(21) C(22) C(23) 121.5(4) . 1_555 1_555 yes O(4) C(23) C(22) 128.3(3) . 1_555 1_555 yes O(4) C(23) C(24) 114.0(3) . 1_555 1_555 yes C(22) C(23) C(24) 117.6(3) . 1_555 1_555 yes F(10) C(24) F(10a) 89.0(6) . 1_555 1_555 yes F(10) C(24) F(11) 100.1(6) . 1_555 1_555 yes F(10) C(24) F(11a) 138.0(6) . 1_555 1_555 yes F(10) C(24) F(12) 109.0(5) . 1_555 1_555 yes F(10) C(24) F(12a) 35.9(4) . 1_555 1_555 yes F(10) C(24) C(23) 105.6(4) . 1_555 1_555 yes F(10a) C(24) F(11) 16.6(9) . 1_555 1_555 yes F(10a) C(24) F(11a) 104.2(7) . 1_555 1_555 yes F(10a) C(24) F(12) 125.3(7) . 1_555 1_555 yes F(10a) C(24) F(12a) 114.8(7) . 1_555 1_555 yes F(10a) C(24) C(23) 109.9(6) . 1_555 1_555 yes F(11) C(24) F(11a) 87.7(7) . 1_555 1_555 yes F(11) C(24) F(12) 109.5(6) . 1_555 1_555 yes F(11) C(24) F(12a) 118.4(6) . 1_555 1_555 yes F(11) C(24) C(23) 117.9(5) . 1_555 1_555 yes F(11a) C(24) F(12) 32.1(5) . 1_555 1_555 yes F(11a) C(24) F(12a) 104.7(6) . 1_555 1_555 yes F(11a) C(24) C(23) 106.8(5) . 1_555 1_555 yes F(12) C(24) F(12a) 73.7(5) . 1_555 1_555 yes F(12) C(24) C(23) 113.5(4) . 1_555 1_555 yes F(12a) C(24) C(23) 115.3(4) . 1_555 1_555 yes F(13) C(25) F(14) 106.0(4) . 1_555 1_555 yes F(13) C(25) F(15) 106.1(4) . 1_555 1_555 yes F(13) C(25) C(26) 111.0(3) . 1_555 1_555 yes F(14) C(25) F(15) 108.0(4) . 1_555 1_555 yes F(14) C(25) C(26) 113.0(3) . 1_555 1_555 yes F(15) C(25) C(26) 112.3(4) . 1_555 1_555 yes O(5) C(26) C(25) 113.6(3) . 1_555 1_555 yes O(5) C(26) C(27) 128.5(3) . 1_555 1_555 yes C(25) C(26) C(27) 118.0(3) . 1_555 1_555 yes C(26) C(27) C(28) 121.6(3) . 1_555 1_555 yes O(6) C(28) C(27) 128.1(3) . 1_555 1_555 yes O(6) C(28) C(29) 113.5(3) . 1_555 1_555 yes C(27) C(28) C(29) 118.4(3) . 1_555 1_555 yes F(16) C(29) F(17) 107.4(3) . 1_555 1_555 yes F(16) C(29) F(18) 107.6(3) . 1_555 1_555 yes F(16) C(29) C(28) 110.1(3) . 1_555 1_555 yes F(17) C(29) F(18) 107.3(3) . 1_555 1_555 yes F(17) C(29) C(28) 114.1(3) . 1_555 1_555 yes F(18) C(29) C(28) 110.1(3) . 1_555 1_555 yes F(19) C(30) F(20) 105.9(4) . 1_555 1_555 yes F(19) C(30) F(21) 107.2(5) . 1_555 1_555 yes F(19) C(30) C(31) 110.5(4) . 1_555 1_555 yes F(20) C(30) F(21) 107.4(4) . 1_555 1_555 yes F(20) C(30) C(31) 112.8(4) . 1_555 1_555 yes F(21) C(30) C(31) 112.5(4) . 1_555 1_555 yes O(7) C(31) C(30) 112.7(3) . 1_555 1_555 yes O(7) C(31) C(32) 128.1(3) . 1_555 1_555 yes C(30) C(31) C(32) 119.1(3) . 1_555 1_555 yes C(31) C(32) C(33) 122.5(3) . 1_555 1_555 yes O(8) C(33) C(32) 128.2(3) . 1_555 1_555 yes O(8) C(33) C(34) 113.4(3) . 1_555 1_555 yes C(32) C(33) C(34) 118.4(3) . 1_555 1_555 yes F(22) C(34) F(23) 108.4(4) . 1_555 1_555 yes F(22) C(34) F(24) 104.5(4) . 1_555 1_555 yes F(22) C(34) C(33) 111.7(4) . 1_555 1_555 yes F(23) C(34) F(24) 106.3(4) . 1_555 1_555 yes F(23) C(34) C(33) 114.9(3) . 1_555 1_555 yes F(24) C(34) C(33) 110.4(4) . 1_555 1_555 yes C(36) C(35) C(37) 120.4(4) . 1_555 2_656 yes C(35) C(36) C(37) 119.4(4) . 1_555 1_555 yes C(35) C(37) C(36) 120.2(3) . 2_656 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 Mn(1) O(1) C(16) C(15) -162.6(2) 1_555 1_555 1_555 1_555 yes Mn(1) O(1) C(16) C(17) 16.9(5) 1_555 1_555 1_555 1_555 yes Mn(1) O(2) C(18) C(17) -18.7(6) 1_555 1_555 1_555 1_555 yes Mn(1) O(2) C(18) C(19) 163.0(3) 1_555 1_555 1_555 1_555 yes Mn(1) O(3) C(21) C(20) -155.1(3) 1_555 1_555 1_555 1_555 yes Mn(1) O(3) C(21) C(22) 21.9(6) 1_555 1_555 1_555 1_555 yes Mn(1) O(4) C(23) C(22) -16.5(5) 1_555 1_555 1_555 1_555 yes Mn(1) O(4) C(23) C(24) 160.6(2) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(1) C(2) 173.5(3) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(5) C(4) -173.8(3) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(5) C(6) 3.6(4) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(6) C(5) 2.4(4) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(6) C(7) 179.0(2) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(9) N(3) -175.6(2) 1_555 1_555 1_555 1_555 yes Mn(2) O(5) C(26) C(25) -177.3(2) 1_555 1_555 1_555 1_555 yes Mn(2) O(5) C(26) C(27) 2.6(6) 1_555 1_555 1_555 1_555 yes Mn(2) O(6) C(28) C(27) -5.0(5) 1_555 1_555 1_555 1_555 yes Mn(2) O(6) C(28) C(29) 174.7(2) 1_555 1_555 1_555 1_555 yes Mn(2) O(7) C(31) C(30) -159.2(3) 1_555 1_555 1_555 1_555 yes Mn(2) O(7) C(31) C(32) 20.1(6) 1_555 1_555 1_555 1_555 yes Mn(2) O(8) C(33) C(32) -13.8(6) 1_555 1_555 1_555 1_555 yes Mn(2) O(8) C(33) C(34) 164.7(3) 1_555 1_555 1_555 1_555 yes Mn(2) N(3) C(8) C(7) -177.5(2) 1_555 1_555 1_555 1_555 yes Mn(2) N(3) C(8) C(10) 1.4(4) 1_555 1_555 1_555 1_555 yes Mn(2) N(3) C(9) N(2) 176.2(2) 1_555 1_555 1_555 1_555 yes Mn(2) N(4) C(10) C(8) 4.9(4) 1_555 1_555 1_555 1_555 yes Mn(2) N(4) C(10) C(11) -176.1(3) 1_555 1_555 1_555 1_555 yes Mn(2) N(4) C(14) C(13) 176.4(3) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) O(1) 76.4(4) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) C(17) -103.2(4) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) O(1) -163.8(3) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) C(17) 16.7(5) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) O(1) -42.7(4) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) C(17) 137.7(3) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) O(2) 59.2(5) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) C(17) -119.3(4) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) O(2) 178.8(4) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) C(17) 0.3(6) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) O(2) -59.3(4) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) C(17) 122.2(4) 1_555 1_555 1_555 1_555 yes F(7) F(7a) C(20) F(8) 151(4) 1_555 1_555 1_555 1_555 yes F(7) F(7a) C(20) F(8a) 123(4) 1_555 1_555 1_555 1_555 yes F(7) F(7a) C(20) F(9) 44(4) 1_555 1_555 1_555 1_555 yes F(7) F(7a) C(20) F(9a) 14(4) 1_555 1_555 1_555 1_555 yes F(7) F(7a) C(20) C(21) -96(4) 1_555 1_555 1_555 1_555 yes F(7) C(20) F(8) F(8a) -131(1) 1_555 1_555 1_555 1_555 yes F(7) C(20) F(8a) F(8) 62(1) 1_555 1_555 1_555 1_555 yes F(7) C(20) F(8a) F(9) -108(1) 1_555 1_555 1_555 1_555 yes F(7) C(20) F(9) F(8a) 117.2(9) 1_555 1_555 1_555 1_555 yes F(7) C(20) F(9) F(9a) -36.5(9) 1_555 1_555 1_555 1_555 yes F(7) C(20) F(9a) F(9) 148.1(7) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) O(3) 79.0(8) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) C(22) -98.3(8) 1_555 1_555 1_555 1_555 yes F(7a) F(7) C(20) F(8) -29(4) 1_555 1_555 1_555 1_555 yes F(7a) F(7) C(20) F(8a) -63(4) 1_555 1_555 1_555 1_555 yes F(7a) F(7) C(20) F(9) -141(4) 1_555 1_555 1_555 1_555 yes F(7a) F(7) C(20) F(9a) -165(4) 1_555 1_555 1_555 1_555 yes F(7a) F(7) C(20) C(21) 87(4) 1_555 1_555 1_555 1_555 yes F(7a) C(20) F(8) F(8a) -137(1) 1_555 1_555 1_555 1_555 yes F(7a) C(20) F(8a) F(8) 50(1) 1_555 1_555 1_555 1_555 yes F(7a) C(20) F(8a) F(9) -120.7(9) 1_555 1_555 1_555 1_555 yes F(7a) C(20) F(9) F(8a) 107(1) 1_555 1_555 1_555 1_555 yes F(7a) C(20) F(9) F(9a) -45(1) 1_555 1_555 1_555 1_555 yes F(7a) C(20) F(9a) F(9) 145.3(8) 1_555 1_555 1_555 1_555 yes F(7a) C(20) C(21) O(3) 91.6(7) 1_555 1_555 1_555 1_555 yes F(7a) C(20) C(21) C(22) -85.8(7) 1_555 1_555 1_555 1_555 yes F(8) F(8a) F(9) F(9a) 16(2) 1_555 1_555 1_555 1_555 yes F(8) F(8a) F(9) C(20) -16(1) 1_555 1_555 1_555 1_555 yes F(8) F(8a) C(20) F(9) 170(1) 1_555 1_555 1_555 1_555 yes F(8) F(8a) C(20) F(9a) 152.3(8) 1_555 1_555 1_555 1_555 yes F(8) F(8a) C(20) C(21) -86(1) 1_555 1_555 1_555 1_555 yes F(8) C(20) F(8a) F(9) -170(1) 1_555 1_555 1_555 1_555 yes F(8) C(20) F(9) F(8a) 5.8(7) 1_555 1_555 1_555 1_555 yes F(8) C(20) F(9) F(9a) -148.0(6) 1_555 1_555 1_555 1_555 yes F(8) C(20) F(9a) F(9) 49.5(10) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) O(3) -169.2(5) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) C(22) 13.4(7) 1_555 1_555 1_555 1_555 yes F(8a) F(8) C(20) F(9) -8(1) 1_555 1_555 1_555 1_555 yes F(8a) F(8) C(20) F(9a) -41(1) 1_555 1_555 1_555 1_555 yes F(8a) F(8) C(20) C(21) 111.3(9) 1_555 1_555 1_555 1_555 yes F(8a) F(9) F(9a) C(20) -26.6(7) 1_555 1_555 1_555 1_555 yes F(8a) F(9) C(20) F(9a) 153.7(8) 1_555 1_555 1_555 1_555 yes F(8a) F(9) C(20) C(21) -112.7(7) 1_555 1_555 1_555 1_555 yes F(8a) C(20) F(9) F(9a) -153.7(8) 1_555 1_555 1_555 1_555 yes F(8a) C(20) F(9a) F(9) 24.5(8) 1_555 1_555 1_555 1_555 yes F(8a) C(20) C(21) O(3) -128(1) 1_555 1_555 1_555 1_555 yes F(8a) C(20) C(21) C(22) 54(1) 1_555 1_555 1_555 1_555 yes F(9) F(8a) F(8) C(20) 14(1) 1_555 1_555 1_555 1_555 yes F(9) F(8a) C(20) F(9a) -18.6(6) 1_555 1_555 1_555 1_555 yes F(9) F(8a) C(20) C(21) 102.6(7) 1_555 1_555 1_555 1_555 yes F(9) F(9a) C(20) C(21) -103.5(6) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) O(3) -55.5(7) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) C(22) 127.2(7) 1_555 1_555 1_555 1_555 yes F(9a) F(9) F(8a) C(20) 32.7(9) 1_555 1_555 1_555 1_555 yes F(9a) F(9) C(20) C(21) 93.6(7) 1_555 1_555 1_555 1_555 yes F(9a) C(20) C(21) O(3) -8.5(7) 1_555 1_555 1_555 1_555 yes F(9a) C(20) C(21) C(22) 174.2(5) 1_555 1_555 1_555 1_555 yes F(10) F(12a) F(12) F(11a) -8(2) 1_555 1_555 1_555 1_555 yes F(10) F(12a) F(12) C(24) 12(1) 1_555 1_555 1_555 1_555 yes F(10) F(12a) C(24) F(10a) -47(1) 1_555 1_555 1_555 1_555 yes F(10) F(12a) C(24) F(11) -65.9(10) 1_555 1_555 1_555 1_555 yes F(10) F(12a) C(24) F(11a) -161.4(8) 1_555 1_555 1_555 1_555 yes F(10) F(12a) C(24) F(12) -169.6(9) 1_555 1_555 1_555 1_555 yes F(10) F(12a) C(24) C(23) 81.6(8) 1_555 1_555 1_555 1_555 yes F(10) C(24) F(10a) F(11) -132(2) 1_555 1_555 1_555 1_555 yes F(10) C(24) F(11) F(10a) 48(2) 1_555 1_555 1_555 1_555 yes F(10) C(24) F(11a) F(12) -31(1) 1_555 1_555 1_555 1_555 yes F(10) C(24) F(12) F(11a) 158(1) 1_555 1_555 1_555 1_555 yes F(10) C(24) F(12) F(12a) -6.4(5) 1_555 1_555 1_555 1_555 yes F(10) C(24) F(12a) F(12) 169.6(9) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) O(4) 58.7(5) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) C(22) -123.9(5) 1_555 1_555 1_555 1_555 yes F(10a) F(11) C(24) F(11a) -172(2) 1_555 1_555 1_555 1_555 yes F(10a) F(11) C(24) F(12) 163(2) 1_555 1_555 1_555 1_555 yes F(10a) F(11) C(24) F(12a) 81(2) 1_555 1_555 1_555 1_555 yes F(10a) F(11) C(24) C(23) -64(2) 1_555 1_555 1_555 1_555 yes F(10a) C(24) F(10) F(12a) 137.8(9) 1_555 1_555 1_555 1_555 yes F(10a) C(24) F(11a) F(12) -135(1) 1_555 1_555 1_555 1_555 yes F(10a) C(24) F(12) F(11a) 55(1) 1_555 1_555 1_555 1_555 yes F(10a) C(24) F(12) F(12a) -109.2(8) 1_555 1_555 1_555 1_555 yes F(10a) C(24) F(12a) F(12) 121.9(8) 1_555 1_555 1_555 1_555 yes F(10a) C(24) C(23) O(4) 153.3(6) 1_555 1_555 1_555 1_555 yes F(10a) C(24) C(23) C(22) -29.2(7) 1_555 1_555 1_555 1_555 yes F(11) F(10a) C(24) F(11a) 7(2) 1_555 1_555 1_555 1_555 yes F(11) F(10a) C(24) F(12) -19(3) 1_555 1_555 1_555 1_555 yes F(11) F(10a) C(24) F(12a) -106(2) 1_555 1_555 1_555 1_555 yes F(11) F(10a) C(24) C(23) 121(2) 1_555 1_555 1_555 1_555 yes F(11) C(24) F(10) F(12a) 125.4(9) 1_555 1_555 1_555 1_555 yes F(11) C(24) F(11a) F(12) -133(1) 1_555 1_555 1_555 1_555 yes F(11) C(24) F(12) F(11a) 49(1) 1_555 1_555 1_555 1_555 yes F(11) C(24) F(12) F(12a) -115.0(6) 1_555 1_555 1_555 1_555 yes F(11) C(24) F(12a) F(12) 103.7(8) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) O(4) 169.3(6) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) C(22) -13.2(8) 1_555 1_555 1_555 1_555 yes F(11a) F(12) F(12a) C(24) -20(1) 1_555 1_555 1_555 1_555 yes F(11a) F(12) C(24) F(12a) 164(1) 1_555 1_555 1_555 1_555 yes F(11a) F(12) C(24) C(23) -84(1) 1_555 1_555 1_555 1_555 yes F(11a) C(24) F(10) F(12a) 27(1) 1_555 1_555 1_555 1_555 yes F(11a) C(24) F(12) F(12a) -164(1) 1_555 1_555 1_555 1_555 yes F(11a) C(24) F(12a) F(12) 8.2(7) 1_555 1_555 1_555 1_555 yes F(11a) C(24) C(23) O(4) -94.2(6) 1_555 1_555 1_555 1_555 yes F(11a) C(24) C(23) C(22) 83.3(6) 1_555 1_555 1_555 1_555 yes F(12) F(11a) C(24) F(12a) -14(1) 1_555 1_555 1_555 1_555 yes F(12) F(11a) C(24) C(23) 107(1) 1_555 1_555 1_555 1_555 yes F(12) F(12a) F(10) C(24) -10.1(8) 1_555 1_555 1_555 1_555 yes F(12) F(12a) C(24) C(23) -108.8(5) 1_555 1_555 1_555 1_555 yes F(12) C(24) F(10) F(12a) 10.6(9) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) O(4) -60.7(6) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) C(22) 116.8(6) 1_555 1_555 1_555 1_555 yes F(12a) F(10) C(24) C(23) -111.8(8) 1_555 1_555 1_555 1_555 yes F(12a) F(12) F(11a) C(24) 16(1) 1_555 1_555 1_555 1_555 yes F(12a) F(12) C(24) C(23) 111.0(5) 1_555 1_555 1_555 1_555 yes F(12a) C(24) C(23) O(4) 21.6(7) 1_555 1_555 1_555 1_555 yes F(12a) C(24) C(23) C(22) -160.9(6) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) O(5) 89.1(4) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) C(27) -90.9(4) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) O(5) -152.0(4) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) C(27) 28.1(5) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) O(5) -29.5(5) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) C(27) 150.5(4) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) O(6) 47.5(4) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) C(27) -132.8(3) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) O(6) 168.4(3) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) C(27) -11.9(4) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) O(6) -70.9(4) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) C(27) 108.8(4) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) O(7) 67.7(5) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) C(32) -111.7(5) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) O(7) -173.9(4) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) C(32) 6.7(6) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) O(7) -52.2(6) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) C(32) 128.5(5) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) O(8) 42.5(5) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) C(32) -138.8(4) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) O(8) 166.4(4) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) C(32) -14.9(6) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) O(8) -73.4(4) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) C(32) 105.3(4) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) O(2) C(18) 27.1(3) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) O(3) C(21) 65.8(3) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) O(4) C(23) -69.4(3) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(1) C(1) -4.3(3) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(1) C(5) 168.7(2) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(2) C(6) -38.2(5) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(2) C(9) 138.2(3) 1_555 1_555 1_555 1_555 yes O(1) C(16) C(17) C(18) 4.8(6) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) O(1) C(16) -26.3(3) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) O(3) C(21) 149.0(3) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) O(4) C(23) 3.1(6) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(1) C(1) -88.1(3) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(1) C(5) 84.9(2) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(2) C(6) -94.8(2) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(2) C(9) 81.6(3) 1_555 1_555 1_555 1_555 yes O(2) C(18) C(17) C(16) -3.6(7) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) O(1) C(16) 59.2(3) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) O(2) C(18) -67.2(3) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) O(4) C(23) 24.0(3) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) N(1) C(1) -173.8(6) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) N(1) C(5) -0.8(8) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) N(2) C(6) 179.7(2) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) N(2) C(9) -3.9(3) 1_555 1_555 1_555 1_555 yes O(3) C(21) C(22) C(23) -2.0(7) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) O(1) C(16) 141.4(3) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) O(2) C(18) -46.4(6) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) O(3) C(21) -26.4(3) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) N(1) C(1) 89.2(3) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) N(1) C(5) -97.9(2) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) N(2) C(6) 96.5(2) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) N(2) C(9) -87.1(3) 1_555 1_555 1_555 1_555 yes O(4) C(23) C(22) C(21) -1.1(6) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) O(6) C(28) 4.9(3) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) O(7) C(31) 64.6(3) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) O(8) C(33) -88.0(3) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) N(3) C(8) -37.7(4) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) N(3) C(9) 143.5(3) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) N(4) C(10) 163.0(2) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) N(4) C(14) -13.5(3) 1_555 1_555 1_555 1_555 yes O(5) C(26) C(27) C(28) -0.3(6) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) O(5) C(26) -3.8(3) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) O(7) C(31) 147.4(3) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) O(8) C(33) -33.1(6) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) N(3) C(8) -101.1(2) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) N(3) C(9) 80.1(3) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) N(4) C(10) 79.8(2) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) N(4) C(14) -96.6(3) 1_555 1_555 1_555 1_555 yes O(6) C(28) C(27) C(26) 1.6(6) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) O(5) C(26) 83.6(3) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) O(6) C(28) -102.8(3) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) O(8) C(33) 19.7(3) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) N(3) C(8) 169.5(2) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) N(3) C(9) -9.3(3) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) N(4) C(10) -40.3(4) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) N(4) C(14) 143.2(3) 1_555 1_555 1_555 1_555 yes O(7) C(31) C(32) C(33) -3.5(7) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) O(5) C(26) 166.0(3) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) O(6) C(28) -50.5(6) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) O(7) C(31) -22.7(3) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) N(3) C(8) 86.2(2) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) N(3) C(9) -92.6(3) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) N(4) C(10) -107.4(2) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) N(4) C(14) 76.1(3) 1_555 1_555 1_555 1_555 yes O(8) C(33) C(32) C(31) 0.5(7) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) O(1) C(16) -119.3(3) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) O(2) C(18) 121.3(3) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) O(3) C(21) -124.7(7) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) O(4) C(23) -164.5(3) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(2) C(6) -0.4(2) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(2) C(9) 176.0(3) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(3) -0.4(6) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(4) C(3) 0.3(5) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) N(2) -4.0(4) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) C(7) 179.5(3) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) O(1) C(16) -83.3(4) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) O(2) C(18) -166.0(3) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) O(3) C(21) -123.8(3) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) O(4) C(23) 121.6(3) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(1) C(1) -174.8(3) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(1) C(5) -1.8(2) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(5) C(4) 173.4(3) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) C(8) -3.4(5) 1_555 1_555 1_555 1_555 yes N(2) C(9) N(3) C(8) -2.6(5) 1_555 1_555 1_555 1_555 yes N(3) Mn(2) O(5) C(26) -67.8(4) 1_555 1_555 1_555 1_555 yes N(3) Mn(2) O(6) C(28) 164.7(3) 1_555 1_555 1_555 1_555 yes N(3) Mn(2) O(7) C(31) -126.1(3) 1_555 1_555 1_555 1_555 yes N(3) Mn(2) O(8) C(33) 110.6(3) 1_555 1_555 1_555 1_555 yes N(3) Mn(2) N(4) C(10) -3.1(2) 1_555 1_555 1_555 1_555 yes N(3) Mn(2) N(4) C(14) -179.6(3) 1_555 1_555 1_555 1_555 yes N(3) C(8) C(7) C(6) 1.5(5) 1_555 1_555 1_555 1_555 yes N(3) C(8) C(10) N(4) -4.1(4) 1_555 1_555 1_555 1_555 yes N(3) C(8) C(10) C(11) 177.0(3) 1_555 1_555 1_555 1_555 yes N(3) C(9) N(2) C(6) 0.8(5) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) O(5) C(26) -104.1(3) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) O(6) C(28) 93.5(3) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) O(7) C(31) -90.9(4) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) O(8) C(33) -177.8(3) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) N(3) C(8) 0.8(2) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) N(3) C(9) -178.0(3) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(8) C(7) 174.8(3) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(11) C(12) -0.2(5) 1_555 1_555 1_555 1_555 yes N(4) C(14) C(13) C(12) -0.6(6) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(4) -0.5(5) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(6) 176.9(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 0.3(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(5) 0.5(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -0.2(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -176.9(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -3.1(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(2) C(9) -174.3(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 173.0(3) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(10) -177.3(3) 1_555 1_555 1_555 1_555 yes C(7) C(6) N(2) C(9) 2.3(5) 1_555 1_555 1_555 1_555 yes C(7) C(8) N(3) C(9) 1.4(5) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(10) C(11) -4.2(5) 1_555 1_555 1_555 1_555 yes C(8) C(10) N(4) C(14) -178.4(3) 1_555 1_555 1_555 1_555 yes C(8) C(10) C(11) C(12) 178.7(3) 1_555 1_555 1_555 1_555 yes C(9) N(3) C(8) C(10) -179.8(3) 1_555 1_555 1_555 1_555 yes C(10) N(4) C(14) C(13) -0.1(5) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -0.5(6) 1_555 1_555 1_555 1_555 yes C(11) C(10) N(4) C(14) 0.5(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 0.9(6) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) -175.7(3) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 174.6(4) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 174.9(4) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) -178.2(4) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) 179.6(3) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) -178.0(3) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) 175.7(4) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) -177.9(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 F(1) F(17) 3.022(3) . 1_455 ? F(1) F(16) 3.095(3) . 1_455 ? F(1) C(2) 3.098(4) . 2_556 ? F(1) C(29) 3.317(4) . 1_455 ? F(1) C(1) 3.337(4) . 2_556 ? F(1) C(28) 3.424(4) . 1_455 ? F(1) C(27) 3.499(4) . 1_455 ? F(2) C(14) 3.111(4) . 1_455 ? F(2) N(4) 3.158(4) . 1_455 ? F(2) C(28) 3.234(4) . 1_455 ? F(2) O(6) 3.311(3) . 1_455 ? F(2) C(27) 3.450(4) . 1_455 ? F(2) C(13) 3.478(4) . 1_455 ? F(2) C(10) 3.533(4) . 1_455 ? F(2) F(16) 3.592(3) . 1_455 ? F(3) C(1) 3.100(4) . 2_556 ? F(3) O(4) 3.106(3) . 2_556 ? F(3) F(12a) 3.152(9) . 2_556 ? F(3) N(1) 3.243(4) . 2_556 ? F(3) F(12) 3.267(8) . 2_556 ? F(4) F(12) 2.898(8) . 1_554 ? F(4) F(11a) 2.994(10) . 1_554 ? F(4) F(4) 3.205(5) . 2_555 ? F(4) C(18) 3.230(5) . 2_555 ? F(4) C(13) 3.373(4) . 2_655 ? F(4) O(2) 3.420(4) . 2_555 ? F(4) C(17) 3.447(5) . 2_555 ? F(4) C(12) 3.535(5) . 2_655 ? F(5) F(15) 2.987(5) . 1_455 ? F(5) C(2) 3.331(4) . 2_555 ? F(5) C(3) 3.489(4) . 2_555 ? F(5) C(14) 3.516(5) . 1_455 ? F(5) C(13) 3.520(6) . 1_455 ? F(5) C(1) 3.557(5) . 2_555 ? F(6) F(11a) 2.961(9) . 1_554 ? F(6) F(11) 3.016(10) . 1_554 ? F(6) F(20) 3.043(4) . 2_565 ? F(6) F(12) 3.160(7) . 1_554 ? F(6) F(10a) 3.33(1) . 1_554 ? F(7) F(14) 2.833(10) . 1_455 ? F(7) F(23) 3.28(1) . 2_565 ? F(7) F(18) 3.375(10) . 2_566 ? F(7a) F(14) 3.00(1) . 1_455 ? F(7a) F(18) 3.206(9) . 2_566 ? F(7a) F(23) 3.37(1) . 2_565 ? F(8) F(8a) 3.00(1) . 2_566 ? F(8) F(9) 3.33(1) . 2_566 ? F(8) F(8) 3.46(2) . 2_566 ? F(8) F(23) 3.481(7) . 2_565 ? F(8a) F(8a) 2.75(2) . 2_566 ? F(8a) F(23) 3.092(9) . 2_565 ? F(8a) F(9) 3.40(1) . 2_566 ? F(8a) C(22) 3.52(1) . 2_566 ? F(8a) C(20) 3.57(1) . 2_566 ? F(9) F(23) 2.878(6) . 2_565 ? F(9a) F(23) 2.899(7) . 2_565 ? F(9a) F(14) 3.072(9) . 1_455 ? F(10) F(22) 2.644(8) . 1_556 ? F(10) C(11) 3.243(7) . 2_656 ? F(10) F(23) 3.269(9) . 1_556 ? F(10) C(34) 3.340(9) . 1_556 ? F(10) C(12) 3.353(8) . 2_656 ? F(10) C(37) 3.435(7) . 2_656 ? F(10a) F(21) 3.09(1) . 2_566 ? F(10a) F(23) 3.10(1) . 1_556 ? F(10a) F(20) 3.11(1) . 2_566 ? F(10a) F(19) 3.19(1) . 2_566 ? F(10a) C(30) 3.37(1) . 2_566 ? F(11) F(19) 3.003(9) . 2_566 ? F(11) F(20) 3.015(8) . 2_566 ? F(11) F(21) 3.156(8) . 2_566 ? F(11) C(30) 3.297(8) . 2_566 ? F(11) F(23) 3.49(1) . 1_556 ? F(11a) C(1) 3.05(1) . 2_556 ? F(11a) C(2) 3.089(10) . 2_556 ? F(11a) C(19) 3.419(10) . 1_556 ? F(12) C(1) 3.369(10) . 2_556 ? F(12) C(19) 3.552(8) . 1_556 ? F(12a) C(12) 3.039(8) . 2_656 ? F(12a) C(11) 3.152(7) . 2_656 ? F(12a) F(22) 3.36(1) . 1_556 ? F(12a) C(37) 3.583(8) . 2_656 ? F(13) F(24) 2.917(5) . 2_665 ? F(13) F(13) 2.966(6) . 2_665 ? F(13) O(5) 3.159(4) . 2_665 ? F(13) F(15) 3.321(4) . 2_665 ? F(13) C(33) 3.344(5) . 2_665 ? F(13) C(25) 3.486(5) . 2_665 ? F(13) C(32) 3.506(5) . 2_665 ? F(14) F(24) 3.153(4) . 2_665 ? F(14) C(32) 3.394(5) . 2_665 ? F(14) F(23) 3.420(4) . 2_665 ? F(14) C(34) 3.589(6) . 2_665 ? F(15) F(19) 3.581(5) . 2_665 ? F(15) C(3) 3.600(5) . 2_655 ? F(16) F(24) 2.990(3) . 1_556 ? F(16) C(35) 3.216(5) . 2_656 ? F(16) C(3) 3.355(4) . 2_656 ? F(16) C(36) 3.409(5) . 2_656 ? F(16) C(4) 3.453(4) . 2_656 ? F(17) F(17) 2.958(4) . 2_666 ? F(17) F(18) 2.975(3) . 2_666 ? F(17) C(29) 3.364(4) . 2_666 ? F(17) C(3) 3.587(4) . 2_656 ? F(18) F(24) 3.064(4) . 1_556 ? F(20) F(20) 3.191(7) . 2_565 ? F(22) C(36) 3.162(5) . 2_655 ? F(22) C(37) 3.341(4) . 2_655 ? F(22) C(7) 3.485(4) . 2_655 ? F(22) C(11) 3.538(6) . 2_655 ? F(23) C(20) 3.394(5) . 2_565 ? F(24) C(4) 3.280(5) . 2_655 ? F(24) C(29) 3.513(5) . 1_554 ? F(24) C(3) 3.559(5) . 2_655 ? O(2) C(13) 3.321(4) . 2_655 ? O(4) C(37) 3.437(4) . 2_656 ? O(8) C(11) 3.398(5) . 2_655 ? N(2) C(13) 3.559(5) . 2_655 ? N(2) C(36) 3.582(5) . 2_656 ? N(4) C(7) 3.536(4) . 2_655 ? C(4) C(14) 3.515(6) . 2_655 ? C(5) C(13) 3.534(5) . 2_655 ? C(5) C(14) 3.587(5) . 2_655 ? C(6) C(13) 3.279(5) . 2_655 ? C(6) C(14) 3.506(5) . 2_655 ? C(6) C(37) 3.543(5) . 2_656 ? C(7) C(14) 3.411(5) . 2_655 ? C(7) C(13) 3.550(5) . 2_655 ? C(8) C(11) 3.514(5) . 2_655 ? C(8) C(35) 3.578(5) . 2_656 ? C(8) C(10) 3.583(5) . 2_655 ? C(10) C(10) 3.578(7) . 2_655 ? #------------------------------------------------------------------------------ #===END data_DPPM-Co_ _database_code_CSD 180720 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C37 H17 Co2 F24 N4 O8 ' _chemical_formula_moiety '?' _chemical_formula_weight 1219.39 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.8200(5) _cell_length_b 15.0112(7) _cell_length_c 11.7748(6) _cell_angle_alpha 95.758(1) _cell_angle_beta 90.242(1) _cell_angle_gamma 65.847(2) _cell_volume 2215.8(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 11625 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 29.6 _cell_measurement_temperature 100.0 #------------------------------------------------------------------------------ _exptl_crystal_description 'needle' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.430 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.827 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.906 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.748 _exptl_absorpt_correction_T_max 0.898 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 22986 _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.9580 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9580 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9757 _reflns_number_gt 8037 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0462 _refine_ls_wR_factor_ref 0.1470 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9750 _refine_ls_number_parameters 745 _refine_ls_goodness_of_fit_ref 1.468 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.07500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0005 _refine_diff_density_max 1.06 _refine_diff_density_min -0.70 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.012(1) _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) ; 'F' 'F' 0.017 0.010 ;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 0.10103(3) 0.12002(3) 0.31488(3) 0.01779(10) Uani 1.00 d . . . Co(2) Co 0.42521(3) 0.25971(3) 0.12084(3) 0.01711(10) Uani 1.00 d . . . F(1) F -0.2584(2) 0.2525(2) 0.4374(2) 0.0466(6) Uani 1.00 d . . . F(2) F -0.3092(2) 0.1832(2) 0.2943(2) 0.0524(7) Uani 1.00 d . . . F(3) F -0.2182(2) 0.0975(2) 0.4239(2) 0.0458(7) Uani 1.00 d . . . F(4) F -0.0052(2) 0.0792(1) -0.0721(2) 0.0402(6) Uani 1.00 d . . . F(5) F -0.1536(2) 0.2053(2) -0.0372(2) 0.0470(6) Uani 1.00 d . . . F(6) F -0.0066(2) 0.2221(2) -0.0379(2) 0.0380(6) Uani 1.00 d . . . F(7) F -0.1708(2) 0.4273(2) 0.3550(3) 0.0739(9) Uani 1.00 d . . . F(8) F -0.1163(2) 0.4910(2) 0.4935(2) 0.0737(8) Uani 1.00 d . . . F(9) F -0.0441(2) 0.4712(2) 0.3328(3) 0.083(1) Uani 1.00 d . . . F(10) F 0.2030(2) 0.1473(3) 0.6978(2) 0.0701(9) Uani 1.00 d . . . F(11) F 0.0671(3) 0.2715(2) 0.7504(2) 0.0784(9) Uani 1.00 d . . . F(12) F 0.0594(3) 0.1333(3) 0.7080(2) 0.086(1) Uani 1.00 d . . . F(13) F 0.5374(2) 0.5363(2) 0.1079(2) 0.0497(7) Uani 1.00 d . . . F(14) F 0.6684(2) 0.4499(2) 0.2036(2) 0.0532(8) Uani 1.00 d . . . F(15) F 0.6529(2) 0.3985(2) 0.0317(2) 0.0600(8) Uani 1.00 d . . . F(16) F 0.5147(2) 0.3379(3) 0.5238(2) 0.0741(9) Uani 1.00 d . . . F(17) F 0.3944(2) 0.4788(2) 0.4998(2) 0.0654(9) Uani 1.00 d . . . F(18) F 0.3541(2) 0.3562(2) 0.4975(2) 0.0462(7) Uani 1.00 d . . . F(19) F 0.1747(3) 0.5882(2) 0.1613(3) 0.093(1) Uani 1.00 d . . . F(20) F 0.0685(2) 0.5693(2) 0.0438(3) 0.0802(9) Uani 1.00 d . . . F(21) F 0.0849(3) 0.5122(2) 0.2019(4) 0.138(1) Uani 1.00 d . . . F(22) F 0.3632(2) 0.2163(1) -0.2702(2) 0.0436(6) Uani 1.00 d . . . F(23) F 0.2454(2) 0.3626(2) -0.2800(2) 0.0435(6) Uani 1.00 d . . . F(24) F 0.4089(2) 0.3361(2) -0.2642(2) 0.0410(6) Uani 1.00 d . . . O(1) O -0.0448(2) 0.1223(2) 0.3604(2) 0.0237(5) Uani 1.00 d . . . O(2) O 0.0560(2) 0.1188(2) 0.1472(2) 0.0218(5) Uani 1.00 d . . . O(3) O 0.0325(2) 0.2703(2) 0.3264(2) 0.0237(5) Uani 1.00 d . . . O(4) O 0.1330(2) 0.1340(1) 0.4839(2) 0.0216(5) Uani 1.00 d . . . O(5) O 0.5132(2) 0.3377(1) 0.0950(2) 0.0232(5) Uani 1.00 d . . . O(6) O 0.4380(2) 0.2884(2) 0.2931(2) 0.0247(5) Uani 1.00 d . . . O(7) O 0.2806(2) 0.3772(2) 0.1456(2) 0.0275(5) Uani 1.00 d . . . O(8) O 0.3934(2) 0.2542(1) -0.0525(2) 0.0188(5) Uani 1.00 d . . . N(1) N 0.1868(2) -0.0334(2) 0.3052(2) 0.0194(6) Uani 1.00 d . . . N(2) N 0.2527(2) 0.0992(2) 0.2504(2) 0.0178(5) Uani 1.00 d . . . N(3) N 0.3756(2) 0.1521(2) 0.1728(2) 0.0166(5) Uani 1.00 d . . . N(4) N 0.5612(2) 0.1270(2) 0.0859(2) 0.0166(5) Uani 1.00 d . . . C(1) C 0.1461(2) -0.0964(2) 0.3301(2) 0.0239(7) Uani 1.00 d . . . C(2) C 0.2034(3) -0.1968(2) 0.3145(3) 0.0276(8) Uani 1.00 d . . . C(3) C 0.3072(3) -0.2347(2) 0.2721(3) 0.0278(8) Uani 1.00 d . . . C(4) C 0.3504(2) -0.1699(2) 0.2468(3) 0.0256(8) Uani 1.00 d . . . C(5) C 0.2885(2) -0.0697(2) 0.2646(2) 0.0191(7) Uani 1.00 d . . . C(6) C 0.3261(2) 0.0055(2) 0.2366(2) 0.0179(6) Uani 1.00 d . . . C(7) C 0.4277(2) -0.0176(2) 0.1960(2) 0.0183(6) Uani 1.00 d . . . C(8) C 0.4508(2) 0.0590(2) 0.1635(2) 0.0160(6) Uani 1.00 d . . . C(9) C 0.2811(2) 0.1680(2) 0.2179(2) 0.0182(6) Uani 1.00 d . . . C(10) C 0.5559(2) 0.0446(2) 0.1164(2) 0.0165(6) Uani 1.00 d . . . C(11) C 0.6427(2) -0.0460(2) 0.1026(2) 0.0209(7) Uani 1.00 d . . . C(12) C 0.7373(2) -0.0523(2) 0.0564(3) 0.0226(7) Uani 1.00 d . . . C(13) C 0.7425(2) 0.0320(2) 0.0234(2) 0.0215(7) Uani 1.00 d . . . C(14) C 0.6527(2) 0.1200(2) 0.0403(2) 0.0202(7) Uani 1.00 d . . . C(15) C -0.2289(3) 0.1716(3) 0.3643(3) 0.0340(9) Uani 1.00 d . . . C(16) C -0.1247(2) 0.1523(2) 0.3007(2) 0.0233(7) Uani 1.00 d . . . C(17) C -0.1294(2) 0.1719(2) 0.1865(3) 0.0239(7) Uani 1.00 d . . . C(18) C -0.0392(2) 0.1513(2) 0.1195(2) 0.0218(7) Uani 1.00 d . . . C(19) C -0.0527(2) 0.1659(2) -0.0078(3) 0.0257(7) Uani 1.00 d . . . C(20) C -0.0847(3) 0.4294(2) 0.3975(3) 0.0346(9) Uani 1.00 d . . . C(21) C -0.0055(2) 0.3253(2) 0.4168(3) 0.0257(7) Uani 1.00 d . . . C(22) C 0.0138(2) 0.3023(2) 0.5292(3) 0.0292(8) Uani 1.00 d . . . C(23) C 0.0827(2) 0.2090(2) 0.5527(2) 0.0227(7) Uani 1.00 d . . . C(24) C 0.1022(2) 0.1911(2) 0.6789(3) 0.0280(8) Uani 1.00 d . . . C(25) C 0.5985(3) 0.4451(3) 0.1277(3) 0.0340(9) Uani 1.00 d . . . C(26) C 0.5316(2) 0.3937(2) 0.1704(3) 0.0255(7) Uani 1.00 d . . . C(27) C 0.4987(3) 0.4148(3) 0.2850(3) 0.0327(9) Uani 1.00 d . . . C(28) C 0.4547(3) 0.3591(2) 0.3372(3) 0.0278(8) Uani 1.00 d . . . C(29) C 0.4288(3) 0.3843(3) 0.4670(3) 0.0382(10) Uani 1.00 d . . . C(30) C 0.1368(3) 0.5249(3) 0.1208(3) 0.045(1) Uani 1.00 d . . . C(31) C 0.2274(2) 0.4281(2) 0.0706(3) 0.0278(8) Uani 1.00 d . . . C(32) C 0.2417(3) 0.4087(2) -0.0475(3) 0.0284(8) Uani 1.00 d . . . C(33) C 0.3224(2) 0.3237(2) -0.0989(2) 0.0211(7) Uani 1.00 d . . . C(34) C 0.3331(2) 0.3103(2) -0.2295(3) 0.0245(7) Uani 1.00 d . . . C(35) C 0.4857(3) -0.0802(3) 0.5313(3) 0.040(1) Uani 1.00 d . . . C(36) C 0.5878(3) -0.0868(3) 0.5087(3) 0.0388(9) Uani 1.00 d . . . C(37) C 0.6012(3) -0.0072(3) 0.4779(3) 0.0391(10) Uani 1.00 d . . . H(1) H 0.074(3) -0.070(2) 0.367(3) 0.023(8) Uiso 1.00 d . . . H(2) H 0.172(3) -0.241(3) 0.336(3) 0.027(9) Uiso 1.00 d . . . H(3) H 0.342(3) -0.299(3) 0.261(3) 0.032(9) Uiso 1.00 d . . . H(4) H 0.418(4) -0.197(3) 0.220(4) 0.04(1) Uiso 1.00 d . . . H(5) H 0.474(3) -0.082(3) 0.185(3) 0.019(8) Uiso 1.00 d . . . H(6) H 0.230(3) 0.237(3) 0.232(3) 0.027(9) Uiso 1.00 d . . . H(7) H 0.643(3) -0.106(3) 0.134(3) 0.029(9) Uiso 1.00 d . . . H(8) H 0.794(3) -0.115(3) 0.044(3) 0.030(9) Uiso 1.00 d . . . H(9) H 0.804(3) 0.029(3) -0.011(3) 0.030(9) Uiso 1.00 d . . . H(10) H 0.654(2) 0.179(2) 0.018(3) 0.013(7) Uiso 1.00 d . . . H(11) H -0.193(3) 0.191(2) 0.157(3) 0.023(8) Uiso 1.00 d . . . H(12) H -0.015(3) 0.347(3) 0.593(4) 0.04(1) Uiso 1.00 d . . . H(13) H 0.520(3) 0.458(3) 0.331(3) 0.038(10) Uiso 1.00 d . . . H(14) H 0.197(3) 0.456(3) -0.095(3) 0.038(10) Uiso 1.00 d . . . H(15) H 0.476(4) -0.134(3) 0.551(4) 0.05(1) Uiso 1.00 d . . . H(16) H 0.652(4) -0.152(3) 0.516(4) 0.05(1) Uiso 1.00 d . . . H(17) H 0.666(4) -0.007(3) 0.457(4) 0.06(1) Uiso 1.00 d . . . 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) 0.0150(2) 0.0224(2) 0.0154(2) -0.0066(1) -0.0016(1) 0.0039(1) Co(2) 0.0202(2) 0.0154(2) 0.0156(2) -0.0072(1) 0.0000(1) 0.0016(1) F(1) 0.030(1) 0.067(2) 0.030(1) -0.010(1) 0.0082(8) -0.0044(10) F(2) 0.0207(10) 0.110(2) 0.029(1) -0.028(1) -0.0038(8) 0.012(1) F(3) 0.041(1) 0.075(2) 0.038(1) -0.037(1) -0.0011(9) 0.017(1) F(4) 0.060(1) 0.034(1) 0.0192(9) -0.0123(10) 0.0000(9) 0.0002(8) F(5) 0.0240(10) 0.083(2) 0.026(1) -0.010(1) -0.0097(8) 0.021(1) F(6) 0.049(1) 0.042(1) 0.031(1) -0.0248(10) -0.0064(9) 0.0167(8) F(7) 0.047(1) 0.038(1) 0.122(3) -0.004(1) -0.051(2) 0.008(1) F(8) 0.073(2) 0.041(1) 0.062(2) 0.018(1) -0.016(1) -0.012(1) F(9) 0.070(2) 0.038(1) 0.127(3) 0.001(1) 0.026(2) 0.040(2) F(10) 0.034(1) 0.132(3) 0.026(1) -0.014(1) -0.0088(9) 0.016(1) F(11) 0.124(3) 0.052(2) 0.021(1) 0.000(2) 0.000(1) -0.005(1) F(12) 0.138(3) 0.158(3) 0.034(1) -0.130(3) -0.024(2) 0.035(2) F(13) 0.060(1) 0.043(1) 0.065(2) -0.035(1) -0.028(1) 0.031(1) F(14) 0.053(1) 0.067(2) 0.065(2) -0.045(1) -0.036(1) 0.035(1) F(15) 0.063(2) 0.083(2) 0.057(2) -0.055(2) 0.014(1) 0.000(1) F(16) 0.037(1) 0.145(3) 0.021(1) -0.019(2) -0.0065(9) 0.006(1) F(17) 0.079(2) 0.069(2) 0.048(1) -0.038(2) 0.023(1) -0.031(1) F(18) 0.046(1) 0.071(2) 0.026(1) -0.032(1) 0.0085(9) -0.0078(10) F(19) 0.078(2) 0.042(2) 0.123(3) 0.002(1) -0.008(2) -0.040(2) F(20) 0.063(2) 0.049(2) 0.074(2) 0.028(1) -0.010(1) -0.007(1) F(21) 0.118(3) 0.064(2) 0.158(4) 0.047(2) 0.110(3) 0.051(2) F(22) 0.077(2) 0.0241(10) 0.025(1) -0.017(1) -0.0156(10) 0.0031(7) F(23) 0.036(1) 0.049(1) 0.031(1) 0.0000(9) -0.0118(8) 0.0151(9) F(24) 0.047(1) 0.060(1) 0.025(1) -0.030(1) 0.0010(8) 0.0090(9) O(1) 0.0216(10) 0.035(1) 0.0164(10) -0.0131(9) -0.0023(7) 0.0060(8) O(2) 0.0178(9) 0.031(1) 0.0152(9) -0.0080(8) -0.0010(7) 0.0031(8) O(3) 0.0212(10) 0.024(1) 0.023(1) -0.0060(8) -0.0031(8) 0.0061(8) O(4) 0.0194(10) 0.027(1) 0.0165(10) -0.0071(8) -0.0018(7) 0.0019(7) O(5) 0.029(1) 0.021(1) 0.023(1) -0.0131(8) -0.0018(8) 0.0042(8) O(6) 0.034(1) 0.024(1) 0.0172(10) -0.0136(9) -0.0017(8) 0.0014(8) O(7) 0.029(1) 0.020(1) 0.026(1) -0.0032(8) 0.0043(9) 0.0036(8) O(8) 0.0214(9) 0.0157(9) 0.0172(9) -0.0052(7) -0.0039(7) 0.0022(7) N(1) 0.021(1) 0.023(1) 0.016(1) -0.0108(9) -0.0025(8) 0.0034(9) N(2) 0.019(1) 0.019(1) 0.015(1) -0.0068(9) -0.0018(8) 0.0037(8) N(3) 0.018(1) 0.015(1) 0.016(1) -0.0062(9) -0.0024(8) 0.0030(8) N(4) 0.018(1) 0.016(1) 0.015(1) -0.0054(9) 0.0000(8) 0.0010(8) C(1) 0.027(1) 0.030(2) 0.019(1) -0.015(1) -0.003(1) 0.005(1) C(2) 0.031(2) 0.029(2) 0.030(2) -0.018(1) -0.004(1) 0.009(1) C(3) 0.030(2) 0.022(2) 0.033(2) -0.011(1) -0.005(1) 0.009(1) C(4) 0.023(1) 0.024(1) 0.030(2) -0.009(1) -0.002(1) 0.006(1) C(5) 0.021(1) 0.020(1) 0.018(1) -0.009(1) -0.0037(10) 0.0051(10) C(6) 0.018(1) 0.019(1) 0.015(1) -0.006(1) -0.0028(9) 0.0022(9) C(7) 0.019(1) 0.017(1) 0.018(1) -0.006(1) -0.0026(10) 0.0042(10) C(8) 0.016(1) 0.017(1) 0.014(1) -0.0054(10) -0.0035(9) 0.0029(9) C(9) 0.017(1) 0.020(1) 0.014(1) -0.005(1) -0.0015(9) 0.0000(9) C(10) 0.018(1) 0.019(1) 0.012(1) -0.0072(10) -0.0023(9) 0.0004(9) C(11) 0.020(1) 0.022(1) 0.020(1) -0.007(1) -0.003(1) 0.005(1) C(12) 0.016(1) 0.023(1) 0.024(1) -0.004(1) -0.001(1) 0.002(1) C(13) 0.018(1) 0.028(1) 0.019(1) -0.011(1) 0.002(1) 0.001(1) C(14) 0.020(1) 0.024(1) 0.018(1) -0.011(1) -0.0008(10) 0.003(1) C(15) 0.022(2) 0.062(2) 0.019(2) -0.018(2) -0.003(1) 0.007(1) C(16) 0.020(1) 0.031(2) 0.020(1) -0.012(1) -0.001(1) 0.002(1) C(17) 0.015(1) 0.034(2) 0.021(1) -0.009(1) -0.002(1) 0.004(1) C(18) 0.020(1) 0.025(1) 0.020(1) -0.009(1) -0.004(1) 0.002(1) C(19) 0.023(1) 0.029(2) 0.023(1) -0.008(1) -0.003(1) 0.008(1) C(20) 0.027(2) 0.026(2) 0.043(2) -0.003(1) -0.007(1) 0.003(1) C(21) 0.016(1) 0.027(2) 0.033(2) -0.007(1) -0.003(1) 0.006(1) C(22) 0.027(2) 0.030(2) 0.024(2) -0.006(1) 0.000(1) -0.003(1) C(23) 0.018(1) 0.032(2) 0.018(1) -0.011(1) -0.001(1) 0.001(1) C(24) 0.027(2) 0.038(2) 0.021(1) -0.016(1) -0.002(1) 0.000(1) C(25) 0.041(2) 0.036(2) 0.036(2) -0.025(2) -0.014(1) 0.012(1) C(26) 0.029(2) 0.021(1) 0.029(2) -0.012(1) -0.007(1) 0.006(1) C(27) 0.049(2) 0.032(2) 0.027(2) -0.027(2) -0.005(1) -0.003(1) C(28) 0.033(2) 0.029(2) 0.021(2) -0.013(1) -0.003(1) -0.001(1) C(29) 0.041(2) 0.053(2) 0.025(2) -0.026(2) -0.005(1) -0.005(1) C(30) 0.049(2) 0.026(2) 0.041(2) 0.006(2) 0.010(2) 0.007(1) C(31) 0.025(1) 0.017(1) 0.036(2) -0.003(1) 0.004(1) 0.005(1) C(32) 0.028(2) 0.021(1) 0.033(2) -0.005(1) -0.004(1) 0.010(1) C(33) 0.024(1) 0.019(1) 0.023(1) -0.011(1) -0.003(1) 0.005(1) C(34) 0.026(1) 0.019(1) 0.025(2) -0.005(1) -0.006(1) 0.007(1) C(35) 0.041(2) 0.045(2) 0.034(2) -0.017(2) -0.002(1) 0.001(2) C(36) 0.033(2) 0.042(2) 0.027(2) -0.004(1) -0.008(1) -0.006(1) C(37) 0.026(2) 0.055(2) 0.030(2) -0.014(2) 0.000(1) -0.007(2) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co(1) O(1) 2.074(2) . . yes Co(1) O(2) 2.068(2) . . yes Co(1) O(3) 2.049(2) . . yes Co(1) O(4) 2.046(2) . . yes Co(1) N(1) 2.106(2) . . yes Co(1) N(2) 2.121(2) . . yes Co(2) O(5) 2.044(2) . . yes Co(2) O(6) 2.053(2) . . yes Co(2) O(7) 2.051(2) . . yes Co(2) O(8) 2.087(2) . . yes Co(2) N(3) 2.136(2) . . yes Co(2) N(4) 2.109(2) . . yes F(1) C(15) 1.330(4) . . yes F(2) C(15) 1.343(4) . . yes F(3) C(15) 1.331(4) . . yes F(4) C(19) 1.344(4) . . yes F(5) C(19) 1.333(4) . . yes F(6) C(19) 1.321(4) . . yes F(7) C(20) 1.300(4) . . yes F(8) C(20) 1.337(4) . . yes F(9) C(20) 1.295(4) . . yes F(10) C(24) 1.303(4) . . yes F(11) C(24) 1.311(4) . . yes F(12) C(24) 1.304(4) . . yes F(13) C(25) 1.326(4) . . yes F(14) C(25) 1.332(4) . . yes F(15) C(25) 1.324(4) . . yes F(16) C(29) 1.323(4) . . yes F(17) C(29) 1.314(5) . . yes F(18) C(29) 1.328(4) . . yes F(19) C(30) 1.312(5) . . yes F(20) C(30) 1.325(5) . . yes F(21) C(30) 1.271(5) . . yes F(22) C(34) 1.334(3) . . yes F(23) C(34) 1.322(3) . . yes F(24) C(34) 1.334(4) . . yes O(1) C(16) 1.251(4) . . yes O(2) C(18) 1.256(3) . . yes O(3) C(21) 1.251(4) . . yes O(4) C(23) 1.260(4) . . yes O(5) C(26) 1.259(4) . . yes O(6) C(28) 1.241(4) . . yes O(7) C(31) 1.255(4) . . yes O(8) C(33) 1.274(3) . . yes N(1) C(1) 1.337(4) . . yes N(1) C(5) 1.352(4) . . yes N(2) C(6) 1.349(3) . . yes N(2) C(9) 1.335(4) . . yes N(3) C(8) 1.353(3) . . yes N(3) C(9) 1.330(4) . . yes N(4) C(10) 1.352(3) . . yes N(4) C(14) 1.336(4) . . yes C(1) C(2) 1.379(4) . . yes C(2) C(3) 1.383(4) . . yes C(3) C(4) 1.388(4) . . yes C(4) C(5) 1.386(4) . . yes C(5) C(6) 1.487(4) . . yes C(6) C(7) 1.377(4) . . yes C(7) C(8) 1.399(4) . . yes C(8) C(10) 1.480(4) . . yes C(10) C(11) 1.391(4) . . yes C(11) C(12) 1.382(4) . . yes C(12) C(13) 1.388(4) . . yes C(13) C(14) 1.390(4) . . yes C(15) C(16) 1.531(4) . . yes C(16) C(17) 1.400(4) . . yes C(17) C(18) 1.385(4) . . yes C(18) C(19) 1.535(4) . . yes C(20) C(21) 1.537(4) . . yes C(21) C(22) 1.398(4) . . yes C(22) C(23) 1.389(4) . . yes C(23) C(24) 1.540(4) . . yes C(25) C(26) 1.539(4) . . yes C(26) C(27) 1.389(4) . . yes C(27) C(28) 1.402(4) . . yes C(28) C(29) 1.545(4) . . yes C(30) C(31) 1.540(4) . . yes C(31) C(32) 1.390(5) . . yes C(32) C(33) 1.387(4) . . yes C(33) C(34) 1.530(4) . . yes C(35) C(36) 1.398(5) . . yes C(35) C(37) 1.383(6) . 2_656 yes C(36) C(37) 1.365(6) . . 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) Co(1) O(2) 87.40(8) . 1_555 1_555 yes O(1) Co(1) O(3) 89.11(8) . 1_555 1_555 yes O(1) Co(1) O(4) 89.80(8) . 1_555 1_555 yes O(1) Co(1) N(1) 96.46(9) . 1_555 1_555 yes O(1) Co(1) N(2) 171.31(9) . 1_555 1_555 yes O(2) Co(1) O(3) 87.92(8) . 1_555 1_555 yes O(2) Co(1) O(4) 174.42(8) . 1_555 1_555 yes O(2) Co(1) N(1) 94.48(8) . 1_555 1_555 yes O(2) Co(1) N(2) 87.18(8) . 1_555 1_555 yes O(3) Co(1) O(4) 87.21(8) . 1_555 1_555 yes O(3) Co(1) N(1) 174.02(8) . 1_555 1_555 yes O(3) Co(1) N(2) 97.48(8) . 1_555 1_555 yes O(4) Co(1) N(1) 90.63(8) . 1_555 1_555 yes O(4) Co(1) N(2) 96.16(8) . 1_555 1_555 yes N(1) Co(1) N(2) 77.20(9) . 1_555 1_555 yes O(5) Co(2) O(6) 87.76(8) . 1_555 1_555 yes O(5) Co(2) O(7) 97.09(9) . 1_555 1_555 yes O(5) Co(2) O(8) 90.18(8) . 1_555 1_555 yes O(5) Co(2) N(3) 162.64(9) . 1_555 1_555 yes O(5) Co(2) N(4) 90.28(8) . 1_555 1_555 yes O(6) Co(2) O(7) 84.28(9) . 1_555 1_555 yes O(6) Co(2) O(8) 170.60(8) . 1_555 1_555 yes O(6) Co(2) N(3) 83.51(8) . 1_555 1_555 yes O(6) Co(2) N(4) 100.17(8) . 1_555 1_555 yes O(7) Co(2) O(8) 86.88(8) . 1_555 1_555 yes O(7) Co(2) N(3) 96.94(8) . 1_555 1_555 yes O(7) Co(2) N(4) 171.56(9) . 1_555 1_555 yes O(8) Co(2) N(3) 100.76(8) . 1_555 1_555 yes O(8) Co(2) N(4) 89.00(8) . 1_555 1_555 yes N(3) Co(2) N(4) 76.61(8) . 1_555 1_555 yes Co(1) O(1) C(16) 124.0(2) . 1_555 1_555 yes Co(1) O(2) C(18) 123.3(2) . 1_555 1_555 yes Co(1) O(3) C(21) 124.5(2) . 1_555 1_555 yes Co(1) O(4) C(23) 124.1(2) . 1_555 1_555 yes Co(2) O(5) C(26) 125.1(2) . 1_555 1_555 yes Co(2) O(6) C(28) 124.0(2) . 1_555 1_555 yes Co(2) O(7) C(31) 126.5(2) . 1_555 1_555 yes Co(2) O(8) C(33) 124.5(2) . 1_555 1_555 yes Co(1) N(1) C(1) 124.7(2) . 1_555 1_555 yes Co(1) N(1) C(5) 116.6(2) . 1_555 1_555 yes C(1) N(1) C(5) 118.6(2) . 1_555 1_555 yes Co(1) N(2) C(6) 115.8(2) . 1_555 1_555 yes Co(1) N(2) C(9) 126.9(2) . 1_555 1_555 yes C(6) N(2) C(9) 117.2(2) . 1_555 1_555 yes Co(2) N(3) C(8) 115.6(2) . 1_555 1_555 yes Co(2) N(3) C(9) 126.9(2) . 1_555 1_555 yes C(8) N(3) C(9) 117.4(2) . 1_555 1_555 yes Co(2) N(4) C(10) 117.3(2) . 1_555 1_555 yes Co(2) N(4) C(14) 124.3(2) . 1_555 1_555 yes C(10) N(4) C(14) 118.3(2) . 1_555 1_555 yes N(1) C(1) C(2) 122.6(3) . 1_555 1_555 yes C(1) C(2) C(3) 119.3(3) . 1_555 1_555 yes C(2) C(3) C(4) 118.6(3) . 1_555 1_555 yes C(3) C(4) C(5) 119.2(3) . 1_555 1_555 yes N(1) C(5) C(4) 121.8(2) . 1_555 1_555 yes N(1) C(5) C(6) 114.8(2) . 1_555 1_555 yes C(4) C(5) C(6) 123.4(3) . 1_555 1_555 yes N(2) C(6) C(5) 115.5(2) . 1_555 1_555 yes N(2) C(6) C(7) 121.4(2) . 1_555 1_555 yes C(5) C(6) C(7) 123.1(2) . 1_555 1_555 yes C(6) C(7) C(8) 117.6(2) . 1_555 1_555 yes N(3) C(8) C(7) 120.7(2) . 1_555 1_555 yes N(3) C(8) C(10) 115.9(2) . 1_555 1_555 yes C(7) C(8) C(10) 123.5(2) . 1_555 1_555 yes N(2) C(9) N(3) 125.6(2) . 1_555 1_555 yes N(4) C(10) C(8) 114.5(2) . 1_555 1_555 yes N(4) C(10) C(11) 122.0(2) . 1_555 1_555 yes C(8) C(10) C(11) 123.4(2) . 1_555 1_555 yes C(10) C(11) C(12) 119.2(3) . 1_555 1_555 yes C(11) C(12) C(13) 118.9(3) . 1_555 1_555 yes C(12) C(13) C(14) 118.7(3) . 1_555 1_555 yes N(4) C(14) C(13) 122.9(3) . 1_555 1_555 yes F(1) C(15) F(2) 107.5(3) . 1_555 1_555 yes F(1) C(15) F(3) 107.7(3) . 1_555 1_555 yes F(1) C(15) C(16) 110.4(3) . 1_555 1_555 yes F(2) C(15) F(3) 106.9(3) . 1_555 1_555 yes F(2) C(15) C(16) 113.1(2) . 1_555 1_555 yes F(3) C(15) C(16) 111.1(3) . 1_555 1_555 yes O(1) C(16) C(15) 114.1(2) . 1_555 1_555 yes O(1) C(16) C(17) 128.1(3) . 1_555 1_555 yes C(15) C(16) C(17) 117.8(3) . 1_555 1_555 yes C(16) C(17) C(18) 122.3(3) . 1_555 1_555 yes O(2) C(18) C(17) 128.9(3) . 1_555 1_555 yes O(2) C(18) C(19) 113.2(2) . 1_555 1_555 yes C(17) C(18) C(19) 117.9(3) . 1_555 1_555 yes F(4) C(19) F(5) 107.0(3) . 1_555 1_555 yes F(4) C(19) F(6) 106.5(2) . 1_555 1_555 yes F(4) C(19) C(18) 110.1(2) . 1_555 1_555 yes F(5) C(19) F(6) 108.0(3) . 1_555 1_555 yes F(5) C(19) C(18) 113.9(2) . 1_555 1_555 yes F(6) C(19) C(18) 111.0(2) . 1_555 1_555 yes F(7) C(20) F(8) 105.5(3) . 1_555 1_555 yes F(7) C(20) F(9) 110.6(3) . 1_555 1_555 yes F(7) C(20) C(21) 110.3(3) . 1_555 1_555 yes F(8) C(20) F(9) 104.4(3) . 1_555 1_555 yes F(8) C(20) C(21) 113.6(3) . 1_555 1_555 yes F(9) C(20) C(21) 112.0(3) . 1_555 1_555 yes O(3) C(21) C(20) 113.7(3) . 1_555 1_555 yes O(3) C(21) C(22) 128.0(3) . 1_555 1_555 yes C(20) C(21) C(22) 118.3(3) . 1_555 1_555 yes C(21) C(22) C(23) 121.3(3) . 1_555 1_555 yes O(4) C(23) C(22) 128.9(3) . 1_555 1_555 yes O(4) C(23) C(24) 113.4(3) . 1_555 1_555 yes C(22) C(23) C(24) 117.7(3) . 1_555 1_555 yes F(10) C(24) F(11) 104.9(3) . 1_555 1_555 yes F(10) C(24) F(12) 106.1(3) . 1_555 1_555 yes F(10) C(24) C(23) 112.0(2) . 1_555 1_555 yes F(11) C(24) F(12) 109.0(3) . 1_555 1_555 yes F(11) C(24) C(23) 114.2(3) . 1_555 1_555 yes F(12) C(24) C(23) 110.2(3) . 1_555 1_555 yes F(13) C(25) F(14) 107.4(3) . 1_555 1_555 yes F(13) C(25) F(15) 107.6(3) . 1_555 1_555 yes F(13) C(25) C(26) 111.0(3) . 1_555 1_555 yes F(14) C(25) F(15) 107.0(3) . 1_555 1_555 yes F(14) C(25) C(26) 111.9(3) . 1_555 1_555 yes F(15) C(25) C(26) 111.8(3) . 1_555 1_555 yes O(5) C(26) C(25) 114.6(3) . 1_555 1_555 yes O(5) C(26) C(27) 128.3(3) . 1_555 1_555 yes C(25) C(26) C(27) 117.1(3) . 1_555 1_555 yes C(26) C(27) C(28) 121.4(3) . 1_555 1_555 yes O(6) C(28) C(27) 128.1(3) . 1_555 1_555 yes O(6) C(28) C(29) 115.0(3) . 1_555 1_555 yes C(27) C(28) C(29) 116.8(3) . 1_555 1_555 yes F(16) C(29) F(17) 108.1(3) . 1_555 1_555 yes F(16) C(29) F(18) 108.1(3) . 1_555 1_555 yes F(16) C(29) C(28) 109.8(3) . 1_555 1_555 yes F(17) C(29) F(18) 107.4(3) . 1_555 1_555 yes F(17) C(29) C(28) 112.8(3) . 1_555 1_555 yes F(18) C(29) C(28) 110.5(3) . 1_555 1_555 yes F(19) C(30) F(20) 105.3(3) . 1_555 1_555 yes F(19) C(30) F(21) 107.6(4) . 1_555 1_555 yes F(19) C(30) C(31) 110.5(3) . 1_555 1_555 yes F(20) C(30) F(21) 107.9(4) . 1_555 1_555 yes F(20) C(30) C(31) 113.1(3) . 1_555 1_555 yes F(21) C(30) C(31) 112.0(3) . 1_555 1_555 yes O(7) C(31) C(30) 113.2(3) . 1_555 1_555 yes O(7) C(31) C(32) 128.6(3) . 1_555 1_555 yes C(30) C(31) C(32) 118.3(3) . 1_555 1_555 yes C(31) C(32) C(33) 121.6(3) . 1_555 1_555 yes O(8) C(33) C(32) 129.0(3) . 1_555 1_555 yes O(8) C(33) C(34) 113.3(2) . 1_555 1_555 yes C(32) C(33) C(34) 117.6(3) . 1_555 1_555 yes F(22) C(34) F(23) 107.8(3) . 1_555 1_555 yes F(22) C(34) F(24) 105.9(3) . 1_555 1_555 yes F(22) C(34) C(33) 111.2(2) . 1_555 1_555 yes F(23) C(34) F(24) 107.2(2) . 1_555 1_555 yes F(23) C(34) C(33) 114.1(2) . 1_555 1_555 yes F(24) C(34) C(33) 110.1(2) . 1_555 1_555 yes C(36) C(35) C(37) 119.7(4) . 1_555 2_656 yes C(35) C(36) C(37) 119.9(4) . 1_555 1_555 yes C(35) C(37) C(36) 120.5(4) . 2_656 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) O(1) C(16) C(15) -165.1(2) 1_555 1_555 1_555 1_555 yes Co(1) O(1) C(16) C(17) 13.3(5) 1_555 1_555 1_555 1_555 yes Co(1) O(2) C(18) C(17) -16.3(4) 1_555 1_555 1_555 1_555 yes Co(1) O(2) C(18) C(19) 165.7(2) 1_555 1_555 1_555 1_555 yes Co(1) O(3) C(21) C(20) -159.8(2) 1_555 1_555 1_555 1_555 yes Co(1) O(3) C(21) C(22) 18.6(4) 1_555 1_555 1_555 1_555 yes Co(1) O(4) C(23) C(22) -14.6(4) 1_555 1_555 1_555 1_555 yes Co(1) O(4) C(23) C(24) 164.9(2) 1_555 1_555 1_555 1_555 yes Co(1) N(1) C(1) C(2) 175.2(2) 1_555 1_555 1_555 1_555 yes Co(1) N(1) C(5) C(4) -175.4(2) 1_555 1_555 1_555 1_555 yes Co(1) N(1) C(5) C(6) 2.2(3) 1_555 1_555 1_555 1_555 yes Co(1) N(2) C(6) C(5) 2.2(3) 1_555 1_555 1_555 1_555 yes Co(1) N(2) C(6) C(7) -179.6(2) 1_555 1_555 1_555 1_555 yes Co(1) N(2) C(9) N(3) -176.7(2) 1_555 1_555 1_555 1_555 yes Co(2) O(5) C(26) C(25) -178.9(2) 1_555 1_555 1_555 1_555 yes Co(2) O(5) C(26) C(27) 0.5(5) 1_555 1_555 1_555 1_555 yes Co(2) O(6) C(28) C(27) -20.8(5) 1_555 1_555 1_555 1_555 yes Co(2) O(6) C(28) C(29) 162.7(2) 1_555 1_555 1_555 1_555 yes Co(2) O(7) C(31) C(30) -166.0(2) 1_555 1_555 1_555 1_555 yes Co(2) O(7) C(31) C(32) 12.5(5) 1_555 1_555 1_555 1_555 yes Co(2) O(8) C(33) C(32) -11.0(4) 1_555 1_555 1_555 1_555 yes Co(2) O(8) C(33) C(34) 166.4(2) 1_555 1_555 1_555 1_555 yes Co(2) N(3) C(8) C(7) 179.4(2) 1_555 1_555 1_555 1_555 yes Co(2) N(3) C(8) C(10) -1.3(3) 1_555 1_555 1_555 1_555 yes Co(2) N(3) C(9) N(2) -179.5(2) 1_555 1_555 1_555 1_555 yes Co(2) N(4) C(10) C(8) 4.1(3) 1_555 1_555 1_555 1_555 yes Co(2) N(4) C(10) C(11) -176.7(2) 1_555 1_555 1_555 1_555 yes Co(2) N(4) C(14) C(13) 176.9(2) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) O(1) 73.0(4) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) C(17) -105.6(3) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) O(1) -166.6(3) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) C(17) 14.8(5) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) O(1) -46.4(4) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) C(17) 135.0(3) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) O(2) 63.3(3) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) C(17) -115.0(3) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) O(2) -176.6(3) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) C(17) 5.2(4) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) O(2) -54.4(3) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) C(17) 127.4(3) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) O(3) 68.7(4) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) C(22) -109.9(4) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) O(3) -173.1(3) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) C(22) 8.3(4) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) O(3) -55.1(4) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) C(22) 126.4(4) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) O(4) 48.8(4) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) C(22) -131.6(3) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) O(4) 167.8(3) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) C(22) -12.6(4) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) O(4) -69.1(4) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) C(22) 110.5(4) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) O(5) 99.4(3) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) C(27) -80.0(4) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) O(5) -140.6(3) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) C(27) 39.9(4) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) O(5) -20.6(4) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) C(27) 159.9(3) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) O(6) 92.4(4) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) C(27) -84.6(4) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) O(6) -147.1(3) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) C(27) 36.0(4) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) O(6) -26.9(4) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) C(27) 156.2(3) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) O(7) 74.5(4) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) C(32) -104.2(4) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) O(7) -167.8(3) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) C(32) 13.5(5) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) O(7) -45.5(6) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) C(32) 135.8(5) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) O(8) 38.1(3) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) C(32) -144.2(3) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) O(8) 160.3(2) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) C(32) -21.9(4) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) O(8) -79.1(3) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) C(32) 98.7(3) 1_555 1_555 1_555 1_555 yes O(1) Co(1) O(2) C(18) 24.3(2) 1_555 1_555 1_555 1_555 yes O(1) Co(1) O(3) C(21) 64.8(2) 1_555 1_555 1_555 1_555 yes O(1) Co(1) O(4) C(23) -66.2(2) 1_555 1_555 1_555 1_555 yes O(1) Co(1) N(1) C(1) -3.0(2) 1_555 1_555 1_555 1_555 yes O(1) Co(1) N(1) C(5) 173.1(2) 1_555 1_555 1_555 1_555 yes O(1) Co(1) N(2) C(6) -44.6(6) 1_555 1_555 1_555 1_555 yes O(1) Co(1) N(2) C(9) 132.3(5) 1_555 1_555 1_555 1_555 yes O(1) C(16) C(17) C(18) 5.7(5) 1_555 1_555 1_555 1_555 yes O(2) Co(1) O(1) C(16) -23.1(2) 1_555 1_555 1_555 1_555 yes O(2) Co(1) O(3) C(21) 152.3(2) 1_555 1_555 1_555 1_555 yes O(2) Co(1) O(4) C(23) -6.3(9) 1_555 1_555 1_555 1_555 yes O(2) Co(1) N(1) C(1) -90.8(2) 1_555 1_555 1_555 1_555 yes O(2) Co(1) N(1) C(5) 85.2(2) 1_555 1_555 1_555 1_555 yes O(2) Co(1) N(2) C(6) -96.1(2) 1_555 1_555 1_555 1_555 yes O(2) Co(1) N(2) C(9) 80.9(2) 1_555 1_555 1_555 1_555 yes O(2) C(18) C(17) C(16) -4.0(5) 1_555 1_555 1_555 1_555 yes O(3) Co(1) O(1) C(16) 64.9(2) 1_555 1_555 1_555 1_555 yes O(3) Co(1) O(2) C(18) -64.9(2) 1_555 1_555 1_555 1_555 yes O(3) Co(1) O(4) C(23) 22.9(2) 1_555 1_555 1_555 1_555 yes O(3) Co(1) N(1) C(1) 155.6(7) 1_555 1_555 1_555 1_555 yes O(3) Co(1) N(1) C(5) -28.3(9) 1_555 1_555 1_555 1_555 yes O(3) Co(1) N(2) C(6) 176.4(2) 1_555 1_555 1_555 1_555 yes O(3) Co(1) N(2) C(9) -6.7(2) 1_555 1_555 1_555 1_555 yes O(3) C(21) C(22) C(23) 0.3(5) 1_555 1_555 1_555 1_555 yes O(4) Co(1) O(1) C(16) 152.1(2) 1_555 1_555 1_555 1_555 yes O(4) Co(1) O(2) C(18) -35.6(9) 1_555 1_555 1_555 1_555 yes O(4) Co(1) O(3) C(21) -25.0(2) 1_555 1_555 1_555 1_555 yes O(4) Co(1) N(1) C(1) 86.9(2) 1_555 1_555 1_555 1_555 yes O(4) Co(1) N(1) C(5) -97.0(2) 1_555 1_555 1_555 1_555 yes O(4) Co(1) N(2) C(6) 88.4(2) 1_555 1_555 1_555 1_555 yes O(4) Co(1) N(2) C(9) -94.6(2) 1_555 1_555 1_555 1_555 yes O(4) C(23) C(22) C(21) -2.6(5) 1_555 1_555 1_555 1_555 yes O(5) Co(2) O(6) C(28) 24.0(3) 1_555 1_555 1_555 1_555 yes O(5) Co(2) O(7) C(31) 72.6(3) 1_555 1_555 1_555 1_555 yes O(5) Co(2) O(8) C(33) -80.8(2) 1_555 1_555 1_555 1_555 yes O(5) Co(2) N(3) C(8) -39.3(4) 1_555 1_555 1_555 1_555 yes O(5) Co(2) N(3) C(9) 137.2(3) 1_555 1_555 1_555 1_555 yes O(5) Co(2) N(4) C(10) 164.9(2) 1_555 1_555 1_555 1_555 yes O(5) Co(2) N(4) C(14) -12.3(2) 1_555 1_555 1_555 1_555 yes O(5) C(26) C(27) C(28) 12.5(6) 1_555 1_555 1_555 1_555 yes O(6) Co(2) O(5) C(26) -14.6(2) 1_555 1_555 1_555 1_555 yes O(6) Co(2) O(7) C(31) 159.6(3) 1_555 1_555 1_555 1_555 yes O(6) Co(2) O(8) C(33) -3.5(6) 1_555 1_555 1_555 1_555 yes O(6) Co(2) N(3) C(8) -99.5(2) 1_555 1_555 1_555 1_555 yes O(6) Co(2) N(3) C(9) 76.9(2) 1_555 1_555 1_555 1_555 yes O(6) Co(2) N(4) C(10) 77.1(2) 1_555 1_555 1_555 1_555 yes O(6) Co(2) N(4) C(14) -100.0(2) 1_555 1_555 1_555 1_555 yes O(6) C(28) C(27) C(26) -0.9(6) 1_555 1_555 1_555 1_555 yes O(7) Co(2) O(5) C(26) 69.4(2) 1_555 1_555 1_555 1_555 yes O(7) Co(2) O(6) C(28) -73.4(3) 1_555 1_555 1_555 1_555 yes O(7) Co(2) O(8) C(33) 16.3(2) 1_555 1_555 1_555 1_555 yes O(7) Co(2) N(3) C(8) 177.1(2) 1_555 1_555 1_555 1_555 yes O(7) Co(2) N(3) C(9) -6.5(2) 1_555 1_555 1_555 1_555 yes O(7) Co(2) N(4) C(10) -44.3(7) 1_555 1_555 1_555 1_555 yes O(7) Co(2) N(4) C(14) 138.6(5) 1_555 1_555 1_555 1_555 yes O(7) C(31) C(32) C(33) 0.7(5) 1_555 1_555 1_555 1_555 yes O(8) Co(2) O(5) C(26) 156.2(2) 1_555 1_555 1_555 1_555 yes O(8) Co(2) O(6) C(28) -53.5(6) 1_555 1_555 1_555 1_555 yes O(8) Co(2) O(7) C(31) -17.2(3) 1_555 1_555 1_555 1_555 yes O(8) Co(2) N(3) C(8) 88.9(2) 1_555 1_555 1_555 1_555 yes O(8) Co(2) N(3) C(9) -94.6(2) 1_555 1_555 1_555 1_555 yes O(8) Co(2) N(4) C(10) -105.0(2) 1_555 1_555 1_555 1_555 yes O(8) Co(2) N(4) C(14) 77.9(2) 1_555 1_555 1_555 1_555 yes O(8) C(33) C(32) C(31) -1.3(5) 1_555 1_555 1_555 1_555 yes N(1) Co(1) O(1) C(16) -117.3(2) 1_555 1_555 1_555 1_555 yes N(1) Co(1) O(2) C(18) 120.6(2) 1_555 1_555 1_555 1_555 yes N(1) Co(1) O(3) C(21) -93.9(8) 1_555 1_555 1_555 1_555 yes N(1) Co(1) O(4) C(23) -162.6(2) 1_555 1_555 1_555 1_555 yes N(1) Co(1) N(2) C(6) -0.8(2) 1_555 1_555 1_555 1_555 yes N(1) Co(1) N(2) C(9) 176.1(2) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(3) 0.3(5) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(4) C(3) -0.5(4) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) N(2) -2.9(3) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) C(7) 178.9(2) 1_555 1_555 1_555 1_555 yes N(2) Co(1) O(1) C(16) -74.6(6) 1_555 1_555 1_555 1_555 yes N(2) Co(1) O(2) C(18) -162.5(2) 1_555 1_555 1_555 1_555 yes N(2) Co(1) O(3) C(21) -120.8(2) 1_555 1_555 1_555 1_555 yes N(2) Co(1) O(4) C(23) 120.2(2) 1_555 1_555 1_555 1_555 yes N(2) Co(1) N(1) C(1) -176.9(2) 1_555 1_555 1_555 1_555 yes N(2) Co(1) N(1) C(5) -0.9(2) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(5) C(4) 174.7(3) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) C(8) -3.4(4) 1_555 1_555 1_555 1_555 yes N(2) C(9) N(3) C(8) -3.1(4) 1_555 1_555 1_555 1_555 yes N(3) Co(2) O(5) C(26) -74.3(4) 1_555 1_555 1_555 1_555 yes N(3) Co(2) O(6) C(28) -171.0(3) 1_555 1_555 1_555 1_555 yes N(3) Co(2) O(7) C(31) -117.7(3) 1_555 1_555 1_555 1_555 yes N(3) Co(2) O(8) C(33) 112.8(2) 1_555 1_555 1_555 1_555 yes N(3) Co(2) N(4) C(10) -3.7(2) 1_555 1_555 1_555 1_555 yes N(3) Co(2) N(4) C(14) 179.2(2) 1_555 1_555 1_555 1_555 yes N(3) C(8) C(7) C(6) 0.5(4) 1_555 1_555 1_555 1_555 yes N(3) C(8) C(10) N(4) -1.8(3) 1_555 1_555 1_555 1_555 yes N(3) C(8) C(10) C(11) 179.0(2) 1_555 1_555 1_555 1_555 yes N(3) C(9) N(2) C(6) 0.2(4) 1_555 1_555 1_555 1_555 yes N(4) Co(2) O(5) C(26) -114.8(2) 1_555 1_555 1_555 1_555 yes N(4) Co(2) O(6) C(28) 113.9(2) 1_555 1_555 1_555 1_555 yes N(4) Co(2) O(7) C(31) -78.1(6) 1_555 1_555 1_555 1_555 yes N(4) Co(2) O(8) C(33) -171.1(2) 1_555 1_555 1_555 1_555 yes N(4) Co(2) N(3) C(8) 2.6(2) 1_555 1_555 1_555 1_555 yes N(4) Co(2) N(3) C(9) 179.0(2) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(8) C(7) 177.5(2) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(11) C(12) 0.0(4) 1_555 1_555 1_555 1_555 yes N(4) C(14) C(13) C(12) -0.7(4) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(4) 0.9(4) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(6) 178.6(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 0.1(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(5) -0.8(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 0.0(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -177.9(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -3.5(4) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(2) C(9) -175.0(2) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 174.6(2) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(10) -178.8(2) 1_555 1_555 1_555 1_555 yes C(7) C(6) N(2) C(9) 3.2(4) 1_555 1_555 1_555 1_555 yes C(7) C(8) N(3) C(9) 2.6(4) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(10) C(11) -1.7(4) 1_555 1_555 1_555 1_555 yes C(8) C(10) N(4) C(14) -178.6(2) 1_555 1_555 1_555 1_555 yes C(8) C(10) C(11) C(12) 179.1(3) 1_555 1_555 1_555 1_555 yes C(9) N(3) C(8) C(10) -178.1(2) 1_555 1_555 1_555 1_555 yes C(10) N(4) C(14) C(13) -0.3(4) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -1.0(4) 1_555 1_555 1_555 1_555 yes C(11) C(10) N(4) C(14) 0.6(4) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 1.3(4) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) -175.9(3) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 173.9(3) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 178.7(3) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 178.0(3) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -168.1(3) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) 175.5(3) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) 179.2(3) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) -178.6(3) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) F(16) 2.999(3) . 1_455 ? F(1) C(2) 3.124(4) . 2_556 ? F(1) C(3) 3.546(4) . 2_556 ? F(2) C(14) 3.154(4) . 1_455 ? F(2) O(6) 3.192(3) . 1_455 ? F(2) C(28) 3.251(4) . 1_455 ? F(2) N(4) 3.275(3) . 1_455 ? F(2) C(27) 3.415(5) . 1_455 ? F(2) C(26) 3.487(4) . 1_455 ? F(2) F(16) 3.576(3) . 1_455 ? F(3) C(1) 3.059(4) . 2_556 ? F(3) C(2) 3.328(4) . 2_556 ? F(3) N(1) 3.399(3) . 2_556 ? F(3) F(12) 3.459(5) . 2_556 ? F(3) O(4) 3.469(3) . 2_556 ? F(3) C(37) 3.540(4) . 1_455 ? F(4) F(4) 3.013(4) . 2_555 ? F(4) F(12) 3.033(3) . 1_554 ? F(4) C(18) 3.245(4) . 2_555 ? F(4) O(2) 3.359(3) . 2_555 ? F(4) C(13) 3.393(4) . 2_655 ? F(4) C(12) 3.563(4) . 2_655 ? F(4) C(17) 3.569(4) . 2_555 ? F(4) C(1) 3.575(4) . 2_555 ? F(5) F(15) 3.070(4) . 1_455 ? F(5) C(2) 3.335(4) . 2_555 ? F(5) C(3) 3.432(4) . 2_555 ? F(5) F(19) 3.463(5) . 2_565 ? F(5) C(14) 3.564(4) . 1_455 ? F(5) C(13) 3.575(4) . 1_455 ? F(6) F(20) 2.897(4) . 2_565 ? F(6) F(11) 2.969(3) . 1_554 ? F(6) F(12) 3.129(4) . 1_554 ? F(6) F(19) 3.318(4) . 2_565 ? F(6) C(12) 3.540(4) . 2_655 ? F(6) C(24) 3.572(4) . 1_554 ? F(7) F(14) 2.775(3) . 1_455 ? F(7) F(23) 3.112(3) . 2_565 ? F(7) F(17) 3.234(4) . 2_566 ? F(7) F(18) 3.488(4) . 2_566 ? F(8) F(18) 3.139(4) . 2_566 ? F(8) F(9) 3.190(5) . 2_566 ? F(8) F(8) 3.336(7) . 2_566 ? F(8) F(23) 3.492(3) . 2_565 ? F(9) F(23) 2.996(3) . 2_565 ? F(10) F(22) 2.813(4) . 1_556 ? F(10) C(11) 3.226(4) . 2_656 ? F(10) C(37) 3.247(4) . 2_656 ? F(10) C(12) 3.307(4) . 2_656 ? F(10) F(23) 3.498(4) . 1_556 ? F(10) C(36) 3.545(4) . 2_656 ? F(11) F(21) 3.056(4) . 2_566 ? F(11) F(20) 3.211(4) . 2_566 ? F(11) F(19) 3.243(5) . 2_566 ? F(11) F(23) 3.306(5) . 1_556 ? F(11) C(30) 3.412(4) . 2_566 ? F(12) C(1) 3.131(4) . 2_556 ? F(12) C(2) 3.373(5) . 2_556 ? F(12) C(19) 3.596(4) . 1_556 ? F(13) F(24) 2.837(3) . 2_665 ? F(13) F(15) 2.958(4) . 2_665 ? F(13) F(13) 3.009(5) . 2_665 ? F(13) O(5) 3.095(3) . 2_665 ? F(13) C(25) 3.314(4) . 2_665 ? F(13) C(33) 3.400(3) . 2_665 ? F(13) C(26) 3.549(4) . 2_665 ? F(13) C(32) 3.564(4) . 2_665 ? F(14) F(24) 2.952(4) . 2_665 ? F(14) F(23) 3.519(3) . 2_665 ? F(14) C(32) 3.520(4) . 2_665 ? F(14) F(17) 3.552(4) . 2_666 ? F(14) C(34) 3.574(4) . 2_665 ? F(15) F(19) 3.377(5) . 2_665 ? F(16) F(24) 2.907(3) . 1_556 ? F(16) C(3) 3.437(4) . 2_656 ? F(16) F(17) 3.494(5) . 2_666 ? F(17) F(17) 3.230(6) . 2_666 ? F(17) C(27) 3.499(4) . 2_666 ? F(18) F(24) 2.916(3) . 1_556 ? F(18) F(23) 2.998(3) . 1_556 ? F(18) C(34) 3.392(4) . 1_556 ? F(18) F(22) 3.583(3) . 1_556 ? F(20) F(20) 3.429(7) . 2_565 ? F(22) C(36) 3.157(4) . 2_655 ? F(22) C(7) 3.385(4) . 2_655 ? F(22) C(11) 3.410(3) . 2_655 ? F(23) C(20) 3.429(4) . 2_565 ? F(24) C(4) 3.262(4) . 2_655 ? F(24) C(29) 3.354(4) . 1_554 ? F(24) C(25) 3.471(4) . 2_665 ? F(24) C(3) 3.579(4) . 2_655 ? O(2) C(13) 3.301(3) . 2_655 ? O(2) C(12) 3.485(3) . 2_655 ? O(4) C(37) 3.428(4) . 2_656 ? O(8) C(11) 3.358(3) . 2_655 ? N(2) C(36) 3.558(4) . 2_656 ? N(2) C(13) 3.591(4) . 2_655 ? N(3) C(11) 3.522(4) . 2_655 ? N(4) C(7) 3.528(4) . 2_655 ? C(4) C(14) 3.532(4) . 2_655 ? C(5) C(13) 3.490(4) . 2_655 ? C(6) C(13) 3.264(4) . 2_655 ? C(6) C(37) 3.506(4) . 2_656 ? C(6) C(36) 3.510(4) . 2_656 ? C(6) C(14) 3.549(4) . 2_655 ? C(7) C(14) 3.444(4) . 2_655 ? C(7) C(13) 3.537(4) . 2_655 ? C(8) C(11) 3.403(4) . 2_655 ? C(8) C(10) 3.519(4) . 2_655 ? C(9) C(12) 3.570(4) . 2_655 ? C(10) C(10) 3.553(5) . 2_655 ? #------------------------------------------------------------------------------ #===END data_DPPM-Ni_ _database_code_CSD 180721 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C37 H17 F24 N4 O8 Ni2 ' _chemical_formula_moiety '?' _chemical_formula_weight 1218.92 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.943(2) _cell_length_b 15.060(2) _cell_length_c 11.682(2) _cell_angle_alpha 95.441(7) _cell_angle_beta 91.207(7) _cell_angle_gamma 114.168(3) _cell_volume 2223.1(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 12997 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 25.3 _cell_measurement_temperature 100.0 #------------------------------------------------------------------------------ _exptl_crystal_description 'platelet' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.650 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.821 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.003 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.664 _exptl_absorpt_correction_T_max 0.831 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 17916 _diffrn_reflns_av_R_equivalents 0.050 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9421 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9421 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9655 _reflns_number_gt 7827 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0539 _refine_ls_wR_factor_ref 0.1687 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9655 _refine_ls_number_parameters 745 _refine_ls_goodness_of_fit_ref 1.463 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.08500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0004 _refine_diff_density_max 1.14 _refine_diff_density_min -0.86 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.004(1) _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) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ni' 'Ni' 0.339 1.112 ;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 Ni(1) Ni 0.10041(3) 0.38081(3) 0.19064(3) 0.0172(1) Uani 1.00 d . . . Ni(2) Ni 0.42889(3) 0.24397(3) 0.37213(3) 0.0163(1) Uani 1.00 d . . . F(1) F -0.2544(2) 0.2483(2) 0.0542(2) 0.0449(7) Uani 1.00 d . . . F(2) F -0.3043(2) 0.3192(2) 0.1952(2) 0.0505(8) Uani 1.00 d . . . F(3) F -0.2126(2) 0.4035(2) 0.0660(2) 0.0432(7) Uani 1.00 d . . . F(4) F -0.0028(2) 0.4204(2) 0.5752(2) 0.0391(7) Uani 1.00 d . . . F(5) F -0.1518(2) 0.2967(2) 0.5348(2) 0.0457(7) Uani 1.00 d . . . F(6) F -0.0079(2) 0.2766(2) 0.5395(2) 0.0392(7) Uani 1.00 d . . . F(7) F -0.1712(3) 0.0748(2) 0.1465(4) 0.078(1) Uani 1.00 d . . . F(8) F -0.1099(3) 0.0086(2) 0.0208(3) 0.089(1) Uani 1.00 d . . . F(9) F -0.0470(3) 0.0349(3) 0.1888(4) 0.114(2) Uani 1.00 d . . . F(10) F 0.2033(2) 0.3387(3) -0.1898(2) 0.0674(10) Uani 1.00 d . . . F(11) F 0.0596(3) 0.2240(2) -0.2426(2) 0.091(1) Uani 1.00 d . . . F(12) F 0.0697(4) 0.3691(3) -0.2032(2) 0.087(2) Uani 1.00 d . . . F(13) F 0.5353(2) -0.0326(2) 0.3939(2) 0.0471(8) Uani 1.00 d . . . F(14) F 0.6665(2) 0.0530(2) 0.3006(3) 0.0517(9) Uani 1.00 d . . . F(15) F 0.6508(2) 0.1046(2) 0.4739(3) 0.0559(9) Uani 1.00 d . . . F(16) F 0.5210(2) 0.1757(4) -0.0273(2) 0.088(1) Uani 1.00 d . . . F(17) F 0.4041(3) 0.0319(3) -0.0082(3) 0.071(1) Uani 1.00 d . . . F(18) F 0.3609(2) 0.1519(2) -0.0066(2) 0.0492(8) Uani 1.00 d . . . F(19) F 0.1866(3) -0.0901(2) 0.3385(5) 0.100(1) Uani 1.00 d . . . F(20) F 0.0732(3) -0.0615(3) 0.4276(3) 0.108(1) Uani 1.00 d . . . F(21) F 0.1092(3) -0.0176(2) 0.2628(3) 0.094(1) Uani 1.00 d . . . F(22) F 0.3676(2) 0.2818(2) 0.7628(2) 0.0379(6) Uani 1.00 d . . . F(23) F 0.2514(2) 0.1337(2) 0.7656(2) 0.0418(7) Uani 1.00 d . . . F(24) F 0.4151(2) 0.1637(2) 0.7549(2) 0.0394(7) Uani 1.00 d . . . O(1) O -0.0417(2) 0.3777(2) 0.1365(2) 0.0225(6) Uani 1.00 d . . . O(2) O 0.0576(2) 0.3834(2) 0.3568(2) 0.0214(6) Uani 1.00 d . . . O(3) O 0.0327(2) 0.2324(2) 0.1857(2) 0.0236(6) Uani 1.00 d . . . O(4) O 0.1325(2) 0.3659(2) 0.0231(2) 0.0211(6) Uani 1.00 d . . . O(5) O 0.5107(2) 0.1639(2) 0.4057(2) 0.0226(6) Uani 1.00 d . . . O(6) O 0.4449(2) 0.2204(2) 0.2013(2) 0.0233(6) Uani 1.00 d . . . O(7) O 0.2892(2) 0.1259(2) 0.3389(2) 0.0241(6) Uani 1.00 d . . . O(8) O 0.3978(2) 0.2490(2) 0.5438(2) 0.0195(6) Uani 1.00 d . . . N(1) N 0.1799(2) 0.5312(2) 0.2021(2) 0.0187(7) Uani 1.00 d . . . N(2) N 0.2490(2) 0.3994(2) 0.2527(2) 0.0171(6) Uani 1.00 d . . . N(3) N 0.3741(2) 0.3473(2) 0.3272(2) 0.0167(6) Uani 1.00 d . . . N(4) N 0.5636(2) 0.3723(2) 0.4062(2) 0.0167(6) Uani 1.00 d . . . C(1) C 0.1378(3) 0.5935(3) 0.1783(3) 0.0231(9) Uani 1.00 d . . . C(2) C 0.1951(3) 0.6942(3) 0.1928(3) 0.0251(9) Uani 1.00 d . . . C(3) C 0.2992(3) 0.7326(3) 0.2325(3) 0.0285(10) Uani 1.00 d . . . C(4) C 0.3444(3) 0.6686(3) 0.2565(3) 0.0263(9) Uani 1.00 d . . . C(5) C 0.2826(3) 0.5684(2) 0.2401(3) 0.0184(8) Uani 1.00 d . . . C(6) C 0.3217(3) 0.4937(2) 0.2670(3) 0.0169(7) Uani 1.00 d . . . C(7) C 0.4242(3) 0.5162(2) 0.3060(3) 0.0190(8) Uani 1.00 d . . . C(8) C 0.4490(2) 0.4405(2) 0.3358(3) 0.0172(7) Uani 1.00 d . . . C(9) C 0.2785(3) 0.3307(2) 0.2839(3) 0.0175(7) Uani 1.00 d . . . C(10) C 0.5550(2) 0.4547(2) 0.3803(3) 0.0163(7) Uani 1.00 d . . . C(11) C 0.6404(3) 0.5456(3) 0.3953(3) 0.0214(8) Uani 1.00 d . . . C(12) C 0.7371(3) 0.5520(3) 0.4396(3) 0.0243(8) Uani 1.00 d . . . C(13) C 0.7441(3) 0.4678(3) 0.4685(3) 0.0226(8) Uani 1.00 d . . . C(14) C 0.6557(3) 0.3791(3) 0.4499(3) 0.0194(8) Uani 1.00 d . . . C(15) C -0.2246(3) 0.3299(4) 0.1273(3) 0.034(1) Uani 1.00 d . . . C(16) C -0.1211(3) 0.3485(3) 0.1952(3) 0.0230(8) Uani 1.00 d . . . C(17) C -0.1267(3) 0.3300(3) 0.3095(3) 0.0235(8) Uani 1.00 d . . . C(18) C -0.0369(3) 0.3509(2) 0.3814(3) 0.0194(8) Uani 1.00 d . . . C(19) C -0.0519(3) 0.3351(3) 0.5080(3) 0.0251(9) Uani 1.00 d . . . C(20) C -0.0841(3) 0.0729(3) 0.1141(4) 0.035(1) Uani 1.00 d . . . C(21) C -0.0043(3) 0.1760(3) 0.0942(3) 0.0263(9) Uani 1.00 d . . . C(22) C 0.0153(3) 0.1964(3) -0.0192(3) 0.0284(9) Uani 1.00 d . . . C(23) C 0.0833(3) 0.2892(3) -0.0446(3) 0.0216(8) Uani 1.00 d . . . C(24) C 0.1024(3) 0.3044(3) -0.1714(3) 0.0276(9) Uani 1.00 d . . . C(25) C 0.5973(3) 0.0582(3) 0.3754(4) 0.034(1) Uani 1.00 d . . . C(26) C 0.5322(3) 0.1112(3) 0.3296(3) 0.0247(9) Uani 1.00 d . . . C(27) C 0.5037(4) 0.0942(3) 0.2124(3) 0.034(1) Uani 1.00 d . . . C(28) C 0.4622(3) 0.1498(3) 0.1583(3) 0.0289(9) Uani 1.00 d . . . C(29) C 0.4361(4) 0.1263(4) 0.0268(3) 0.039(1) Uani 1.00 d . . . C(30) C 0.1492(4) -0.0248(3) 0.3601(4) 0.037(1) Uani 1.00 d . . . C(31) C 0.2374(3) 0.0738(2) 0.4126(3) 0.0252(9) Uani 1.00 d . . . C(32) C 0.2501(3) 0.0918(3) 0.5316(3) 0.0251(9) Uani 1.00 d . . . C(33) C 0.3293(3) 0.1782(2) 0.5864(3) 0.0186(8) Uani 1.00 d . . . C(34) C 0.3382(3) 0.1883(2) 0.7187(3) 0.0227(8) Uani 1.00 d . . . C(35) C 0.4811(4) 0.5779(4) -0.0333(4) 0.043(1) Uani 1.00 d . . . C(36) C 0.5841(4) 0.5871(3) -0.0128(4) 0.040(1) Uani 1.00 d . . . C(37) C 0.6028(4) 0.5101(4) 0.0192(4) 0.041(1) Uani 1.00 d . . . H(1) H 0.070(3) 0.570(3) 0.146(3) 0.016(9) Uiso 1.00 d . . . H(2) H 0.156(3) 0.738(3) 0.171(3) 0.025(10) Uiso 1.00 d . . . H(3) H 0.340(4) 0.804(3) 0.242(4) 0.04(1) Uiso 1.00 d . . . H(4) H 0.421(4) 0.695(3) 0.290(4) 0.04(1) Uiso 1.00 d . . . H(5) H 0.470(3) 0.581(3) 0.315(3) 0.023(10) Uiso 1.00 d . . . H(6) H 0.225(4) 0.263(3) 0.269(4) 0.03(1) Uiso 1.00 d . . . H(7) H 0.636(3) 0.599(3) 0.374(3) 0.015(9) Uiso 1.00 d . . . H(8) H 0.791(3) 0.618(3) 0.445(4) 0.03(1) Uiso 1.00 d . . . H(9) H 0.799(3) 0.473(3) 0.501(3) 0.012(8) Uiso 1.00 d . . . H(10) H 0.658(4) 0.324(3) 0.469(4) 0.03(1) Uiso 1.00 d . . . H(11) H -0.192(4) 0.310(3) 0.339(4) 0.03(1) Uiso 1.00 d . . . H(12) H -0.010(4) 0.145(4) -0.086(5) 0.05(1) Uiso 1.00 d . . . H(13) H 0.527(4) 0.047(4) 0.167(4) 0.05(1) Uiso 1.00 d . . . H(14) H 0.201(3) 0.045(3) 0.573(3) 0.021(9) Uiso 1.00 d . . . H(15) H 0.466(4) 0.635(4) -0.050(5) 0.06(1) Uiso 1.00 d . . . H(16) H 0.635(5) 0.639(4) -0.022(5) 0.06(1) Uiso 1.00 d . . . H(17) H 0.668(5) 0.513(4) 0.040(5) 0.07(1) Uiso 1.00 d . . . 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 Ni(1) 0.0138(2) 0.0223(2) 0.0158(2) 0.0074(2) 0.0009(1) 0.0044(2) Ni(2) 0.0181(2) 0.0161(2) 0.0150(2) 0.0075(2) -0.0005(1) 0.0018(2) F(1) 0.027(1) 0.066(2) 0.030(1) 0.010(1) -0.0100(10) -0.004(1) F(2) 0.020(1) 0.109(2) 0.026(1) 0.030(1) 0.0019(9) 0.008(1) F(3) 0.037(1) 0.071(2) 0.036(1) 0.035(1) 0.001(1) 0.017(1) F(4) 0.054(2) 0.038(1) 0.018(1) 0.012(1) 0.0039(10) 0.0010(10) F(5) 0.023(1) 0.079(2) 0.025(1) 0.008(1) 0.0086(9) 0.020(1) F(6) 0.053(2) 0.045(1) 0.030(1) 0.027(1) 0.006(1) 0.019(1) F(7) 0.046(2) 0.044(2) 0.136(3) 0.006(1) 0.052(2) 0.014(2) F(8) 0.095(3) 0.033(2) 0.092(3) -0.017(2) 0.043(2) -0.015(2) F(9) 0.087(3) 0.056(2) 0.162(4) -0.016(2) -0.047(3) 0.069(3) F(10) 0.034(1) 0.134(3) 0.028(1) 0.026(2) 0.011(1) 0.014(2) F(11) 0.131(4) 0.060(2) 0.024(1) -0.018(2) 0.004(2) -0.009(1) F(12) 0.145(4) 0.163(4) 0.031(1) 0.134(4) 0.026(2) 0.036(2) F(13) 0.060(2) 0.041(1) 0.059(2) 0.034(1) 0.026(1) 0.029(1) F(14) 0.055(2) 0.066(2) 0.064(2) 0.047(2) 0.034(1) 0.034(1) F(15) 0.055(2) 0.074(2) 0.059(2) 0.047(2) -0.013(1) 0.003(2) F(16) 0.034(2) 0.186(4) 0.018(1) 0.021(2) 0.004(1) 0.006(2) F(17) 0.095(3) 0.075(2) 0.049(2) 0.050(2) -0.025(2) -0.033(2) F(18) 0.049(2) 0.079(2) 0.026(1) 0.036(2) -0.009(1) -0.006(1) F(19) 0.081(3) 0.035(2) 0.165(4) 0.019(2) -0.042(3) -0.039(2) F(20) 0.077(3) 0.084(3) 0.075(3) -0.049(2) 0.026(2) -0.031(2) F(21) 0.090(3) 0.054(2) 0.076(2) -0.030(2) -0.057(2) 0.021(2) F(22) 0.065(2) 0.025(1) 0.024(1) 0.018(1) 0.012(1) 0.0026(9) F(23) 0.036(1) 0.048(1) 0.027(1) 0.001(1) 0.0101(10) 0.013(1) F(24) 0.047(1) 0.058(2) 0.023(1) 0.032(1) -0.0031(10) 0.005(1) O(1) 0.016(1) 0.034(1) 0.019(1) 0.011(1) 0.0008(9) 0.0049(10) O(2) 0.017(1) 0.030(1) 0.017(1) 0.0088(10) 0.0010(9) 0.0041(10) O(3) 0.021(1) 0.025(1) 0.024(1) 0.0070(10) 0.0021(9) 0.0063(10) O(4) 0.020(1) 0.026(1) 0.015(1) 0.0081(10) 0.0017(9) 0.0033(9) O(5) 0.028(1) 0.023(1) 0.022(1) 0.015(1) 0.0017(9) 0.0055(10) O(6) 0.029(1) 0.026(1) 0.017(1) 0.012(1) 0.0015(9) 0.0026(10) O(7) 0.026(1) 0.022(1) 0.021(1) 0.007(1) -0.0040(10) 0.0003(10) O(8) 0.021(1) 0.017(1) 0.020(1) 0.0071(9) 0.0017(9) 0.0040(9) N(1) 0.017(1) 0.024(1) 0.017(1) 0.010(1) 0.002(1) 0.005(1) N(2) 0.016(1) 0.021(1) 0.015(1) 0.008(1) 0.0021(10) 0.005(1) N(3) 0.016(1) 0.017(1) 0.016(1) 0.007(1) 0.0004(10) 0.002(1) N(4) 0.018(1) 0.020(1) 0.013(1) 0.009(1) 0.0002(10) 0.000(1) C(1) 0.023(2) 0.031(2) 0.019(2) 0.016(1) 0.002(1) 0.005(1) C(2) 0.031(2) 0.031(2) 0.022(2) 0.020(2) 0.005(1) 0.008(1) C(3) 0.032(2) 0.023(2) 0.036(2) 0.016(2) 0.006(2) 0.010(2) C(4) 0.021(2) 0.023(2) 0.035(2) 0.008(1) 0.001(1) 0.008(1) C(5) 0.019(2) 0.024(2) 0.015(1) 0.010(1) 0.003(1) 0.005(1) C(6) 0.018(2) 0.022(2) 0.013(1) 0.009(1) 0.003(1) 0.004(1) C(7) 0.016(2) 0.017(1) 0.025(2) 0.007(1) 0.002(1) 0.005(1) C(8) 0.015(1) 0.020(2) 0.018(1) 0.009(1) 0.000(1) 0.001(1) C(9) 0.018(2) 0.020(2) 0.014(1) 0.007(1) 0.000(1) 0.003(1) C(10) 0.016(1) 0.020(1) 0.013(1) 0.009(1) -0.001(1) 0.001(1) C(11) 0.023(2) 0.020(2) 0.021(2) 0.009(1) -0.001(1) 0.004(1) C(12) 0.017(2) 0.024(2) 0.026(2) 0.004(1) 0.000(1) 0.000(1) C(13) 0.016(2) 0.030(2) 0.023(2) 0.010(1) -0.002(1) 0.003(1) C(14) 0.019(2) 0.023(2) 0.017(1) 0.010(1) 0.000(1) 0.001(1) C(15) 0.023(2) 0.067(3) 0.018(2) 0.025(2) 0.003(1) 0.005(2) C(16) 0.019(2) 0.030(2) 0.021(2) 0.012(1) 0.001(1) 0.001(1) C(17) 0.018(2) 0.035(2) 0.017(2) 0.010(1) 0.002(1) 0.004(1) C(18) 0.021(2) 0.022(2) 0.015(1) 0.008(1) 0.002(1) 0.005(1) C(19) 0.022(2) 0.034(2) 0.018(2) 0.010(1) 0.001(1) 0.004(1) C(20) 0.025(2) 0.025(2) 0.046(2) 0.002(2) 0.005(2) 0.007(2) C(21) 0.016(2) 0.025(2) 0.036(2) 0.008(1) 0.001(1) 0.003(2) C(22) 0.026(2) 0.027(2) 0.025(2) 0.005(1) -0.001(1) -0.004(2) C(23) 0.015(2) 0.031(2) 0.019(2) 0.010(1) 0.000(1) 0.000(1) C(24) 0.026(2) 0.039(2) 0.020(2) 0.016(2) -0.001(1) 0.000(2) C(25) 0.036(2) 0.037(2) 0.042(2) 0.025(2) 0.012(2) 0.012(2) C(26) 0.030(2) 0.021(2) 0.029(2) 0.016(1) 0.005(1) 0.005(1) C(27) 0.050(3) 0.038(2) 0.026(2) 0.032(2) 0.004(2) -0.005(2) C(28) 0.032(2) 0.033(2) 0.022(2) 0.014(2) 0.002(1) -0.001(2) C(29) 0.045(2) 0.059(3) 0.022(2) 0.031(2) 0.003(2) -0.002(2) C(30) 0.041(2) 0.025(2) 0.032(2) -0.001(2) -0.007(2) 0.005(2) C(31) 0.024(2) 0.018(2) 0.031(2) 0.006(1) -0.003(1) 0.003(1) C(32) 0.028(2) 0.020(2) 0.024(2) 0.006(1) 0.002(1) 0.007(1) C(33) 0.023(2) 0.019(2) 0.019(2) 0.013(1) 0.000(1) 0.004(1) C(34) 0.025(2) 0.018(2) 0.025(2) 0.008(1) 0.002(1) 0.007(1) C(35) 0.047(3) 0.046(3) 0.035(2) 0.019(2) 0.002(2) 0.001(2) C(36) 0.034(2) 0.038(2) 0.034(2) 0.002(2) 0.010(2) -0.001(2) C(37) 0.027(2) 0.055(3) 0.037(2) 0.014(2) 0.000(2) -0.002(2) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni(1) O(1) 2.048(2) . . yes Ni(1) O(2) 2.045(2) . . yes Ni(1) O(3) 2.034(3) . . yes Ni(1) O(4) 2.029(2) . . yes Ni(1) N(1) 2.063(3) . . yes Ni(1) N(2) 2.079(3) . . yes Ni(2) O(5) 2.027(2) . . yes Ni(2) O(6) 2.027(2) . . yes Ni(2) O(7) 2.027(2) . . yes Ni(2) O(8) 2.061(2) . . yes Ni(2) N(3) 2.096(3) . . yes Ni(2) N(4) 2.067(3) . . yes F(1) C(15) 1.334(5) . . yes F(2) C(15) 1.344(4) . . yes F(3) C(15) 1.333(5) . . yes F(4) C(19) 1.342(4) . . yes F(5) C(19) 1.329(4) . . yes F(6) C(19) 1.335(4) . . yes F(7) C(20) 1.291(5) . . yes F(8) C(20) 1.324(5) . . yes F(9) C(20) 1.294(6) . . yes F(10) C(24) 1.316(5) . . yes F(11) C(24) 1.308(5) . . yes F(12) C(24) 1.312(5) . . yes F(13) C(25) 1.326(5) . . yes F(14) C(25) 1.335(4) . . yes F(15) C(25) 1.324(5) . . yes F(16) C(29) 1.325(6) . . yes F(17) C(29) 1.323(6) . . yes F(18) C(29) 1.320(5) . . yes F(19) C(30) 1.297(6) . . yes F(20) C(30) 1.299(6) . . yes F(21) C(30) 1.289(5) . . yes F(22) C(34) 1.342(4) . . yes F(23) C(34) 1.319(4) . . yes F(24) C(34) 1.343(4) . . yes O(1) C(16) 1.257(4) . . yes O(2) C(18) 1.254(4) . . yes O(3) C(21) 1.255(4) . . yes O(4) C(23) 1.258(4) . . yes O(5) C(26) 1.257(4) . . yes O(6) C(28) 1.247(4) . . yes O(7) C(31) 1.253(4) . . yes O(8) C(33) 1.259(4) . . yes N(1) C(1) 1.340(4) . . yes N(1) C(5) 1.353(4) . . yes N(2) C(6) 1.356(4) . . yes N(2) C(9) 1.337(4) . . yes N(3) C(8) 1.356(4) . . yes N(3) C(9) 1.330(4) . . yes N(4) C(10) 1.355(4) . . yes N(4) C(14) 1.332(4) . . yes C(1) C(2) 1.386(5) . . yes C(2) C(3) 1.375(6) . . yes C(3) C(4) 1.396(5) . . yes C(4) C(5) 1.390(5) . . yes C(5) C(6) 1.490(4) . . yes C(6) C(7) 1.384(4) . . yes C(7) C(8) 1.389(4) . . yes C(8) C(10) 1.479(4) . . yes C(10) C(11) 1.391(5) . . yes C(11) C(12) 1.397(5) . . yes C(12) C(13) 1.383(5) . . yes C(13) C(14) 1.391(5) . . yes C(15) C(16) 1.539(5) . . yes C(16) C(17) 1.388(5) . . yes C(17) C(18) 1.399(5) . . yes C(18) C(19) 1.525(4) . . yes C(20) C(21) 1.539(5) . . yes C(21) C(22) 1.396(5) . . yes C(22) C(23) 1.396(5) . . yes C(23) C(24) 1.533(5) . . yes C(25) C(26) 1.550(5) . . yes C(26) C(27) 1.388(5) . . yes C(27) C(28) 1.385(6) . . yes C(28) C(29) 1.544(5) . . yes C(30) C(31) 1.546(5) . . yes C(31) C(32) 1.385(5) . . yes C(32) C(33) 1.399(5) . . yes C(33) C(34) 1.535(4) . . yes C(35) C(36) 1.398(7) . . yes C(35) C(37) 1.390(7) . 2_665 yes C(36) C(37) 1.370(7) . . 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) Ni(1) O(2) 89.24(9) . 1_555 1_555 yes O(1) Ni(1) O(3) 89.55(10) . 1_555 1_555 yes O(1) Ni(1) O(4) 88.74(9) . 1_555 1_555 yes O(1) Ni(1) N(1) 95.1(1) . 1_555 1_555 yes O(1) Ni(1) N(2) 173.9(1) . 1_555 1_555 yes O(2) Ni(1) O(3) 86.09(10) . 1_555 1_555 yes O(2) Ni(1) O(4) 174.85(10) . 1_555 1_555 yes O(2) Ni(1) N(1) 93.2(1) . 1_555 1_555 yes O(2) Ni(1) N(2) 88.82(10) . 1_555 1_555 yes O(3) Ni(1) O(4) 89.16(10) . 1_555 1_555 yes O(3) Ni(1) N(1) 175.3(1) . 1_555 1_555 yes O(3) Ni(1) N(2) 96.1(1) . 1_555 1_555 yes O(4) Ni(1) N(1) 91.66(10) . 1_555 1_555 yes O(4) Ni(1) N(2) 93.67(10) . 1_555 1_555 yes N(1) Ni(1) N(2) 79.3(1) . 1_555 1_555 yes O(5) Ni(2) O(6) 89.89(9) . 1_555 1_555 yes O(5) Ni(2) O(7) 94.4(1) . 1_555 1_555 yes O(5) Ni(2) O(8) 88.20(9) . 1_555 1_555 yes O(5) Ni(2) N(3) 168.2(1) . 1_555 1_555 yes O(5) Ni(2) N(4) 90.8(1) . 1_555 1_555 yes O(6) Ni(2) O(7) 84.12(10) . 1_555 1_555 yes O(6) Ni(2) O(8) 172.40(9) . 1_555 1_555 yes O(6) Ni(2) N(3) 85.69(10) . 1_555 1_555 yes O(6) Ni(2) N(4) 96.9(1) . 1_555 1_555 yes O(7) Ni(2) O(8) 88.69(9) . 1_555 1_555 yes O(7) Ni(2) N(3) 96.1(1) . 1_555 1_555 yes O(7) Ni(2) N(4) 174.71(10) . 1_555 1_555 yes O(8) Ni(2) N(3) 97.55(9) . 1_555 1_555 yes O(8) Ni(2) N(4) 90.44(10) . 1_555 1_555 yes N(3) Ni(2) N(4) 78.8(1) . 1_555 1_555 yes Ni(1) O(1) C(16) 122.8(2) . 1_555 1_555 yes Ni(1) O(2) C(18) 122.4(2) . 1_555 1_555 yes Ni(1) O(3) C(21) 123.1(2) . 1_555 1_555 yes Ni(1) O(4) C(23) 123.1(2) . 1_555 1_555 yes Ni(2) O(5) C(26) 123.7(2) . 1_555 1_555 yes Ni(2) O(6) C(28) 122.6(2) . 1_555 1_555 yes Ni(2) O(7) C(31) 125.2(2) . 1_555 1_555 yes Ni(2) O(8) C(33) 123.1(2) . 1_555 1_555 yes Ni(1) N(1) C(1) 125.7(2) . 1_555 1_555 yes Ni(1) N(1) C(5) 115.8(2) . 1_555 1_555 yes C(1) N(1) C(5) 118.5(3) . 1_555 1_555 yes Ni(1) N(2) C(6) 114.6(2) . 1_555 1_555 yes Ni(1) N(2) C(9) 127.6(2) . 1_555 1_555 yes C(6) N(2) C(9) 117.7(3) . 1_555 1_555 yes Ni(2) N(3) C(8) 114.4(2) . 1_555 1_555 yes Ni(2) N(3) C(9) 127.7(2) . 1_555 1_555 yes C(8) N(3) C(9) 117.7(3) . 1_555 1_555 yes Ni(2) N(4) C(10) 115.7(2) . 1_555 1_555 yes Ni(2) N(4) C(14) 125.2(2) . 1_555 1_555 yes C(10) N(4) C(14) 119.1(3) . 1_555 1_555 yes N(1) C(1) C(2) 122.5(3) . 1_555 1_555 yes C(1) C(2) C(3) 119.4(3) . 1_555 1_555 yes C(2) C(3) C(4) 118.8(3) . 1_555 1_555 yes C(3) C(4) C(5) 118.9(3) . 1_555 1_555 yes N(1) C(5) C(4) 121.9(3) . 1_555 1_555 yes N(1) C(5) C(6) 114.6(3) . 1_555 1_555 yes C(4) C(5) C(6) 123.4(3) . 1_555 1_555 yes N(2) C(6) C(5) 115.7(3) . 1_555 1_555 yes N(2) C(6) C(7) 120.5(3) . 1_555 1_555 yes C(5) C(6) C(7) 123.8(3) . 1_555 1_555 yes C(6) C(7) C(8) 118.3(3) . 1_555 1_555 yes N(3) C(8) C(7) 120.6(3) . 1_555 1_555 yes N(3) C(8) C(10) 115.7(3) . 1_555 1_555 yes C(7) C(8) C(10) 123.8(3) . 1_555 1_555 yes N(2) C(9) N(3) 125.1(3) . 1_555 1_555 yes N(4) C(10) C(8) 115.2(3) . 1_555 1_555 yes N(4) C(10) C(11) 121.7(3) . 1_555 1_555 yes C(8) C(10) C(11) 123.0(3) . 1_555 1_555 yes C(10) C(11) C(12) 118.9(3) . 1_555 1_555 yes C(11) C(12) C(13) 118.7(3) . 1_555 1_555 yes C(12) C(13) C(14) 119.3(3) . 1_555 1_555 yes N(4) C(14) C(13) 122.3(3) . 1_555 1_555 yes F(1) C(15) F(2) 107.5(4) . 1_555 1_555 yes F(1) C(15) F(3) 107.8(3) . 1_555 1_555 yes F(1) C(15) C(16) 109.9(3) . 1_555 1_555 yes F(2) C(15) F(3) 107.3(3) . 1_555 1_555 yes F(2) C(15) C(16) 113.1(3) . 1_555 1_555 yes F(3) C(15) C(16) 111.0(3) . 1_555 1_555 yes O(1) C(16) C(15) 113.7(3) . 1_555 1_555 yes O(1) C(16) C(17) 128.7(3) . 1_555 1_555 yes C(15) C(16) C(17) 117.5(3) . 1_555 1_555 yes C(16) C(17) C(18) 122.3(3) . 1_555 1_555 yes O(2) C(18) C(17) 128.7(3) . 1_555 1_555 yes O(2) C(18) C(19) 113.5(3) . 1_555 1_555 yes C(17) C(18) C(19) 117.8(3) . 1_555 1_555 yes F(4) C(19) F(5) 107.4(3) . 1_555 1_555 yes F(4) C(19) F(6) 105.9(3) . 1_555 1_555 yes F(4) C(19) C(18) 110.3(3) . 1_555 1_555 yes F(5) C(19) F(6) 107.4(3) . 1_555 1_555 yes F(5) C(19) C(18) 114.5(3) . 1_555 1_555 yes F(6) C(19) C(18) 110.9(3) . 1_555 1_555 yes F(7) C(20) F(8) 105.9(4) . 1_555 1_555 yes F(7) C(20) F(9) 109.9(5) . 1_555 1_555 yes F(7) C(20) C(21) 110.8(3) . 1_555 1_555 yes F(8) C(20) F(9) 104.3(4) . 1_555 1_555 yes F(8) C(20) C(21) 113.7(4) . 1_555 1_555 yes F(9) C(20) C(21) 111.9(3) . 1_555 1_555 yes O(3) C(21) C(20) 113.4(3) . 1_555 1_555 yes O(3) C(21) C(22) 128.5(3) . 1_555 1_555 yes C(20) C(21) C(22) 118.0(3) . 1_555 1_555 yes C(21) C(22) C(23) 121.5(3) . 1_555 1_555 yes O(4) C(23) C(22) 129.0(3) . 1_555 1_555 yes O(4) C(23) C(24) 113.0(3) . 1_555 1_555 yes C(22) C(23) C(24) 118.0(3) . 1_555 1_555 yes F(10) C(24) F(11) 104.3(4) . 1_555 1_555 yes F(10) C(24) F(12) 106.0(4) . 1_555 1_555 yes F(10) C(24) C(23) 111.6(3) . 1_555 1_555 yes F(11) C(24) F(12) 109.3(4) . 1_555 1_555 yes F(11) C(24) C(23) 114.1(3) . 1_555 1_555 yes F(12) C(24) C(23) 111.0(3) . 1_555 1_555 yes F(13) C(25) F(14) 107.6(3) . 1_555 1_555 yes F(13) C(25) F(15) 107.7(4) . 1_555 1_555 yes F(13) C(25) C(26) 111.1(3) . 1_555 1_555 yes F(14) C(25) F(15) 107.6(4) . 1_555 1_555 yes F(14) C(25) C(26) 111.5(3) . 1_555 1_555 yes F(15) C(25) C(26) 111.1(3) . 1_555 1_555 yes O(5) C(26) C(25) 114.5(3) . 1_555 1_555 yes O(5) C(26) C(27) 128.3(3) . 1_555 1_555 yes C(25) C(26) C(27) 117.2(3) . 1_555 1_555 yes C(26) C(27) C(28) 122.3(3) . 1_555 1_555 yes O(6) C(28) C(27) 128.4(3) . 1_555 1_555 yes O(6) C(28) C(29) 113.5(3) . 1_555 1_555 yes C(27) C(28) C(29) 118.0(3) . 1_555 1_555 yes F(16) C(29) F(17) 108.4(4) . 1_555 1_555 yes F(16) C(29) F(18) 107.6(4) . 1_555 1_555 yes F(16) C(29) C(28) 109.4(4) . 1_555 1_555 yes F(17) C(29) F(18) 107.0(4) . 1_555 1_555 yes F(17) C(29) C(28) 112.4(4) . 1_555 1_555 yes F(18) C(29) C(28) 111.8(3) . 1_555 1_555 yes F(19) C(30) F(20) 106.3(4) . 1_555 1_555 yes F(19) C(30) F(21) 105.6(4) . 1_555 1_555 yes F(19) C(30) C(31) 110.5(4) . 1_555 1_555 yes F(20) C(30) F(21) 108.4(5) . 1_555 1_555 yes F(20) C(30) C(31) 113.6(4) . 1_555 1_555 yes F(21) C(30) C(31) 112.0(3) . 1_555 1_555 yes O(7) C(31) C(30) 113.7(3) . 1_555 1_555 yes O(7) C(31) C(32) 129.0(3) . 1_555 1_555 yes C(30) C(31) C(32) 117.2(3) . 1_555 1_555 yes C(31) C(32) C(33) 121.0(3) . 1_555 1_555 yes O(8) C(33) C(32) 129.8(3) . 1_555 1_555 yes O(8) C(33) C(34) 113.9(3) . 1_555 1_555 yes C(32) C(33) C(34) 116.3(3) . 1_555 1_555 yes F(22) C(34) F(23) 108.5(3) . 1_555 1_555 yes F(22) C(34) F(24) 105.3(3) . 1_555 1_555 yes F(22) C(34) C(33) 111.0(3) . 1_555 1_555 yes F(23) C(34) F(24) 107.5(3) . 1_555 1_555 yes F(23) C(34) C(33) 114.5(3) . 1_555 1_555 yes F(24) C(34) C(33) 109.7(3) . 1_555 1_555 yes C(36) C(35) C(37) 119.2(5) . 1_555 2_665 yes C(35) C(36) C(37) 120.8(4) . 1_555 1_555 yes C(35) C(37) C(36) 120.0(4) . 2_665 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 Ni(1) O(1) C(16) C(15) -166.6(2) 1_555 1_555 1_555 1_555 yes Ni(1) O(1) C(16) C(17) 12.2(5) 1_555 1_555 1_555 1_555 yes Ni(1) O(2) C(18) C(17) -16.5(5) 1_555 1_555 1_555 1_555 yes Ni(1) O(2) C(18) C(19) 164.8(2) 1_555 1_555 1_555 1_555 yes Ni(1) O(3) C(21) C(20) -159.5(2) 1_555 1_555 1_555 1_555 yes Ni(1) O(3) C(21) C(22) 18.1(5) 1_555 1_555 1_555 1_555 yes Ni(1) O(4) C(23) C(22) -13.4(5) 1_555 1_555 1_555 1_555 yes Ni(1) O(4) C(23) C(24) 165.6(2) 1_555 1_555 1_555 1_555 yes Ni(1) N(1) C(1) C(2) 177.1(3) 1_555 1_555 1_555 1_555 yes Ni(1) N(1) C(5) C(4) -177.3(3) 1_555 1_555 1_555 1_555 yes Ni(1) N(1) C(5) C(6) 0.3(3) 1_555 1_555 1_555 1_555 yes Ni(1) N(2) C(6) C(5) 2.1(3) 1_555 1_555 1_555 1_555 yes Ni(1) N(2) C(6) C(7) -179.0(2) 1_555 1_555 1_555 1_555 yes Ni(1) N(2) C(9) N(3) -177.4(2) 1_555 1_555 1_555 1_555 yes Ni(2) O(5) C(26) C(25) 178.9(2) 1_555 1_555 1_555 1_555 yes Ni(2) O(5) C(26) C(27) -2.2(6) 1_555 1_555 1_555 1_555 yes Ni(2) O(6) C(28) C(27) -21.0(6) 1_555 1_555 1_555 1_555 yes Ni(2) O(6) C(28) C(29) 161.2(3) 1_555 1_555 1_555 1_555 yes Ni(2) O(7) C(31) C(30) -165.8(2) 1_555 1_555 1_555 1_555 yes Ni(2) O(7) C(31) C(32) 12.7(5) 1_555 1_555 1_555 1_555 yes Ni(2) O(8) C(33) C(32) -12.0(5) 1_555 1_555 1_555 1_555 yes Ni(2) O(8) C(33) C(34) 165.6(2) 1_555 1_555 1_555 1_555 yes Ni(2) N(3) C(8) C(7) 178.5(2) 1_555 1_555 1_555 1_555 yes Ni(2) N(3) C(8) C(10) -2.7(3) 1_555 1_555 1_555 1_555 yes Ni(2) N(3) C(9) N(2) -177.4(2) 1_555 1_555 1_555 1_555 yes Ni(2) N(4) C(10) C(8) 2.3(3) 1_555 1_555 1_555 1_555 yes Ni(2) N(4) C(10) C(11) -177.9(2) 1_555 1_555 1_555 1_555 yes Ni(2) N(4) C(14) C(13) 178.6(2) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) O(1) 73.2(4) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) C(17) -105.8(4) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) O(1) -166.7(4) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) C(17) 14.4(5) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) O(1) -46.0(4) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) C(17) 135.0(3) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) O(2) 61.6(4) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) C(17) -117.2(4) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) O(2) -177.2(3) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) C(17) 4.0(5) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) O(2) -55.4(4) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) C(17) 125.7(3) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) O(3) 71.6(5) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) C(22) -106.3(4) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) O(3) -169.3(4) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) C(22) 12.8(5) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) O(3) -51.4(5) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) C(22) 130.6(5) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) O(4) 56.4(4) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) C(22) -124.5(4) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) O(4) 174.3(4) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) C(22) -6.5(5) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) O(4) -61.6(4) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) C(22) 117.5(4) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) O(5) 96.2(4) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) C(27) -82.8(4) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) O(5) -143.7(4) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) C(27) 37.2(5) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) O(5) -23.7(5) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) C(27) 157.3(4) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) O(6) 90.9(5) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) C(27) -87.2(5) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) O(6) -148.6(4) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) C(27) 33.4(6) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) O(6) -28.2(5) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) C(27) 153.7(4) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) O(7) 84.7(5) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) C(32) -94.0(5) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) O(7) -156.0(4) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) C(32) 25.3(6) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) O(7) -32.8(6) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) C(32) 148.6(4) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) O(8) 36.5(4) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) C(32) -145.6(3) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) O(8) 159.6(3) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) C(32) -22.4(4) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) O(8) -79.4(3) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) C(32) 98.5(4) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) O(2) C(18) 24.2(3) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) O(3) C(21) 64.7(3) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) O(4) C(23) -67.8(3) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) N(1) C(1) 0.1(3) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) N(1) C(5) 178.3(2) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) N(2) C(6) -23(1) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) N(2) C(9) 153.4(8) 1_555 1_555 1_555 1_555 yes O(1) C(16) C(17) C(18) 5.9(6) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) O(1) C(16) -22.3(3) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) O(3) C(21) 154.0(3) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) O(4) C(23) 0(1) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) N(1) C(1) -89.4(3) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) N(1) C(5) 88.8(2) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) N(2) C(6) -95.0(2) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) N(2) C(9) 81.9(3) 1_555 1_555 1_555 1_555 yes O(2) C(18) C(17) C(16) -3.4(6) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) O(1) C(16) 63.8(3) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) O(2) C(18) -65.4(3) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) O(4) C(23) 21.8(3) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) N(1) C(1) -170(1) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) N(1) C(5) 7(1) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) N(2) C(6) 179.0(2) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) N(2) C(9) -4.0(3) 1_555 1_555 1_555 1_555 yes O(3) C(21) C(22) C(23) -0.2(6) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) O(1) C(16) 152.9(3) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) O(2) C(18) -42(1) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) O(3) C(21) -24.0(3) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) N(1) C(1) 89.0(3) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) N(1) C(5) -92.8(2) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) N(2) C(6) 89.5(2) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) N(2) C(9) -93.6(3) 1_555 1_555 1_555 1_555 yes O(4) C(23) C(22) C(21) -2.5(6) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) O(6) C(28) 22.6(3) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) O(7) C(31) 70.4(3) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) O(8) C(33) -77.3(2) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) N(3) C(8) -26.7(6) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) N(3) C(9) 147.8(4) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) N(4) C(10) 171.3(2) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) N(4) C(14) -8.3(3) 1_555 1_555 1_555 1_555 yes O(5) C(26) C(27) C(28) 12.7(7) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) O(5) C(26) -12.1(3) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) O(7) C(31) 159.9(3) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) O(8) C(33) -1.8(8) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) N(3) C(8) -95.0(2) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) N(3) C(9) 79.5(3) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) N(4) C(10) 81.3(2) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) N(4) C(14) -98.3(3) 1_555 1_555 1_555 1_555 yes O(6) C(28) C(27) C(26) 0.7(7) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) O(5) C(26) 72.0(3) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) O(6) C(28) -71.8(3) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) O(8) C(33) 17.1(2) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) N(3) C(8) -178.6(2) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) N(3) C(9) -4.1(3) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) N(4) C(10) -20(1) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) N(4) C(14) 160.4(10) 1_555 1_555 1_555 1_555 yes O(7) C(31) C(32) C(33) 0.2(6) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) O(5) C(26) 160.6(3) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) O(6) C(28) -52.8(8) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) O(7) C(31) -17.7(3) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) N(3) C(8) 91.9(2) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) N(3) C(9) -93.6(3) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) N(4) C(10) -100.5(2) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) N(4) C(14) 79.9(3) 1_555 1_555 1_555 1_555 yes O(8) C(33) C(32) C(31) -0.3(6) 1_555 1_555 1_555 1_555 yes N(1) Ni(1) O(1) C(16) -115.5(3) 1_555 1_555 1_555 1_555 yes N(1) Ni(1) O(2) C(18) 119.3(3) 1_555 1_555 1_555 1_555 yes N(1) Ni(1) O(3) C(21) -124(1) 1_555 1_555 1_555 1_555 yes N(1) Ni(1) O(4) C(23) -162.8(3) 1_555 1_555 1_555 1_555 yes N(1) Ni(1) N(2) C(6) -1.5(2) 1_555 1_555 1_555 1_555 yes N(1) Ni(1) N(2) C(9) 175.4(3) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(3) 0.3(5) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(4) C(3) -0.4(5) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) N(2) -1.6(4) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) C(7) 179.5(3) 1_555 1_555 1_555 1_555 yes N(2) Ni(1) O(1) C(16) -93.8(10) 1_555 1_555 1_555 1_555 yes N(2) Ni(1) O(2) C(18) -161.5(3) 1_555 1_555 1_555 1_555 yes N(2) Ni(1) O(3) C(21) -117.6(3) 1_555 1_555 1_555 1_555 yes N(2) Ni(1) O(4) C(23) 117.8(3) 1_555 1_555 1_555 1_555 yes N(2) Ni(1) N(1) C(1) -177.6(3) 1_555 1_555 1_555 1_555 yes N(2) Ni(1) N(1) C(5) 0.6(2) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(5) C(4) 175.9(3) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) C(8) -3.3(5) 1_555 1_555 1_555 1_555 yes N(2) C(9) N(3) C(8) -3.1(5) 1_555 1_555 1_555 1_555 yes N(3) Ni(2) O(5) C(26) -80.0(6) 1_555 1_555 1_555 1_555 yes N(3) Ni(2) O(6) C(28) -168.4(3) 1_555 1_555 1_555 1_555 yes N(3) Ni(2) O(7) C(31) -115.1(3) 1_555 1_555 1_555 1_555 yes N(3) Ni(2) O(8) C(33) 113.1(2) 1_555 1_555 1_555 1_555 yes N(3) Ni(2) N(4) C(10) -2.9(2) 1_555 1_555 1_555 1_555 yes N(3) Ni(2) N(4) C(14) 177.5(3) 1_555 1_555 1_555 1_555 yes N(3) C(8) C(7) C(6) -0.3(5) 1_555 1_555 1_555 1_555 yes N(3) C(8) C(10) N(4) 0.3(4) 1_555 1_555 1_555 1_555 yes N(3) C(8) C(10) C(11) -179.5(3) 1_555 1_555 1_555 1_555 yes N(3) C(9) N(2) C(6) -0.5(5) 1_555 1_555 1_555 1_555 yes N(4) Ni(2) O(5) C(26) -109.0(3) 1_555 1_555 1_555 1_555 yes N(4) Ni(2) O(6) C(28) 113.5(3) 1_555 1_555 1_555 1_555 yes N(4) Ni(2) O(7) C(31) -98(1) 1_555 1_555 1_555 1_555 yes N(4) Ni(2) O(8) C(33) -168.1(2) 1_555 1_555 1_555 1_555 yes N(4) Ni(2) N(3) C(8) 3.0(2) 1_555 1_555 1_555 1_555 yes N(4) Ni(2) N(3) C(9) 177.5(3) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(8) C(7) 179.1(3) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(11) C(12) -0.8(5) 1_555 1_555 1_555 1_555 yes N(4) C(14) C(13) C(12) -0.7(5) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(4) 1.0(5) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(6) 178.6(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 0.4(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(5) -1.0(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -0.3(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -177.7(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -2.9(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(2) C(9) -175.2(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 175.5(3) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(10) -179.1(3) 1_555 1_555 1_555 1_555 yes C(7) C(6) N(2) C(9) 3.7(4) 1_555 1_555 1_555 1_555 yes C(7) C(8) N(3) C(9) 3.4(4) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(10) C(11) -0.7(5) 1_555 1_555 1_555 1_555 yes C(8) C(10) N(4) C(14) -178.0(3) 1_555 1_555 1_555 1_555 yes C(8) C(10) C(11) C(12) 178.9(3) 1_555 1_555 1_555 1_555 yes C(9) N(3) C(8) C(10) -177.7(3) 1_555 1_555 1_555 1_555 yes C(10) N(4) C(14) C(13) -1.0(5) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -0.9(5) 1_555 1_555 1_555 1_555 yes C(11) C(10) N(4) C(14) 1.7(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 1.6(5) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) -175.3(3) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 175.2(3) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 177.4(3) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 178.5(3) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -168.4(4) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) 178.4(4) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) 178.7(3) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) -177.9(3) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) F(16) 2.964(4) . 1_455 ? F(1) C(2) 3.121(4) . 2_565 ? F(1) C(3) 3.454(5) . 2_565 ? F(2) C(14) 3.154(4) . 1_455 ? F(2) O(6) 3.196(4) . 1_455 ? F(2) C(28) 3.198(5) . 1_455 ? F(2) N(4) 3.336(4) . 1_455 ? F(2) C(27) 3.378(6) . 1_455 ? F(2) F(16) 3.424(4) . 1_455 ? F(2) C(26) 3.564(5) . 1_455 ? F(3) C(1) 3.057(4) . 2_565 ? F(3) C(2) 3.293(4) . 2_565 ? F(3) N(1) 3.355(4) . 2_565 ? F(3) F(12) 3.391(6) . 2_565 ? F(3) O(4) 3.456(4) . 2_565 ? F(4) F(12) 3.037(4) . 1_556 ? F(4) F(4) 3.081(5) . 2_566 ? F(4) C(18) 3.243(4) . 2_566 ? F(4) O(2) 3.372(3) . 2_566 ? F(4) C(13) 3.373(4) . 2_666 ? F(4) C(1) 3.449(4) . 2_566 ? F(4) C(17) 3.547(4) . 2_566 ? F(4) C(12) 3.564(4) . 2_666 ? F(5) F(15) 3.075(4) . 1_455 ? F(5) C(2) 3.252(4) . 2_566 ? F(5) C(3) 3.395(4) . 2_566 ? F(5) F(19) 3.432(5) . 2_556 ? F(5) C(14) 3.547(4) . 1_455 ? F(5) C(1) 3.558(4) . 2_566 ? F(5) C(13) 3.570(5) . 1_455 ? F(6) F(11) 2.980(4) . 1_556 ? F(6) F(20) 3.051(5) . 2_556 ? F(6) F(12) 3.159(4) . 1_556 ? F(6) F(19) 3.363(6) . 2_556 ? F(6) C(12) 3.583(4) . 2_666 ? F(6) C(24) 3.595(4) . 1_556 ? F(7) F(14) 2.854(4) . 1_455 ? F(7) F(23) 3.155(4) . 2_556 ? F(7) F(17) 3.279(5) . 2_555 ? F(7) F(18) 3.562(4) . 2_555 ? F(8) F(8) 3.223(9) . 2_555 ? F(8) F(21) 3.329(6) . 2_555 ? F(8) F(18) 3.330(5) . 2_555 ? F(8) F(9) 3.509(7) . 2_555 ? F(8) F(23) 3.531(4) . 2_556 ? F(9) F(23) 3.041(4) . 2_556 ? F(10) F(22) 2.803(4) . 1_554 ? F(10) C(37) 3.216(5) . 2_665 ? F(10) C(11) 3.384(5) . 2_665 ? F(10) F(23) 3.414(5) . 1_554 ? F(10) C(12) 3.437(5) . 2_665 ? F(10) C(36) 3.483(6) . 2_665 ? F(10) C(34) 3.595(5) . 1_554 ? F(11) F(21) 3.017(4) . 2_555 ? F(11) F(20) 3.034(4) . 2_555 ? F(11) F(19) 3.293(6) . 2_555 ? F(11) C(30) 3.355(5) . 2_555 ? F(11) F(23) 3.464(6) . 1_554 ? F(12) C(1) 3.180(5) . 2_565 ? F(12) C(2) 3.422(6) . 2_565 ? F(13) F(24) 2.814(3) . 2_656 ? F(13) F(15) 2.911(4) . 2_656 ? F(13) F(13) 2.916(5) . 2_656 ? F(13) O(5) 3.115(3) . 2_656 ? F(13) C(25) 3.263(5) . 2_656 ? F(13) C(33) 3.449(4) . 2_656 ? F(13) C(26) 3.558(4) . 2_656 ? F(13) C(32) 3.568(5) . 2_656 ? F(14) F(24) 2.982(4) . 2_656 ? F(14) F(23) 3.476(4) . 2_656 ? F(14) F(17) 3.504(4) . 2_655 ? F(14) C(32) 3.569(4) . 2_656 ? F(14) C(34) 3.593(4) . 2_656 ? F(15) F(19) 3.206(5) . 2_656 ? F(16) F(24) 2.867(4) . 1_554 ? F(16) C(3) 3.462(5) . 2_665 ? F(17) F(17) 3.198(7) . 2_655 ? F(17) C(27) 3.495(5) . 2_655 ? F(17) F(24) 3.526(4) . 1_554 ? F(18) F(24) 2.906(4) . 1_554 ? F(18) F(23) 2.973(3) . 1_554 ? F(18) C(34) 3.337(4) . 1_554 ? F(18) F(22) 3.458(4) . 1_554 ? F(19) C(2) 3.569(5) . 1_545 ? F(21) C(22) 3.588(5) . 2_555 ? F(22) C(36) 3.258(5) . 2_666 ? F(22) C(11) 3.364(4) . 2_666 ? F(22) C(7) 3.415(4) . 2_666 ? F(23) C(20) 3.481(5) . 2_556 ? F(24) C(4) 3.284(5) . 2_666 ? F(24) C(29) 3.306(5) . 1_556 ? F(24) C(25) 3.473(5) . 2_656 ? O(2) C(13) 3.264(4) . 2_666 ? O(2) C(12) 3.433(4) . 2_666 ? O(4) C(37) 3.459(5) . 2_665 ? O(6) C(35) 3.576(6) . 2_665 ? O(8) C(11) 3.362(4) . 2_666 ? N(2) C(12) 3.584(4) . 2_666 ? N(3) C(11) 3.530(4) . 2_666 ? N(4) C(7) 3.581(4) . 2_666 ? C(4) C(14) 3.570(5) . 2_666 ? C(5) C(13) 3.502(5) . 2_666 ? C(6) C(13) 3.308(5) . 2_666 ? C(6) C(37) 3.528(6) . 2_665 ? C(6) C(36) 3.579(5) . 2_665 ? C(7) C(14) 3.546(4) . 2_666 ? C(8) C(11) 3.423(5) . 2_666 ? C(8) C(10) 3.547(4) . 2_666 ? C(9) C(12) 3.587(5) . 2_666 ? #------------------------------------------------------------------------------ #===END data_DPPM-Cu_ _database_code_CSD 180722 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C37 H17 Cu2 F24 N4 O8 ' _chemical_formula_moiety '?' _chemical_formula_weight 1228.62 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.649(2) _cell_length_b 15.335(2) _cell_length_c 11.875(1) _cell_angle_alpha 95.023(6) _cell_angle_beta 99.372(4) _cell_angle_gamma 111.435(2) _cell_volume 2253.3(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 11805 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 29.6 _cell_measurement_temperature 100.0 #------------------------------------------------------------------------------ _exptl_crystal_description 'needle' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.080 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.811 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.098 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.776 _exptl_absorpt_correction_T_max 0.908 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 21999 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.9281 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9281 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9617 _reflns_number_gt 6807 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0621 _refine_ls_wR_factor_ref 0.1800 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9608 _refine_ls_number_parameters 745 _refine_ls_goodness_of_fit_ref 1.393 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.08000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0055 _refine_diff_density_max 1.77 _refine_diff_density_min -0.84 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cu' 'Cu' 0.320 1.265 ;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 Cu(1) Cu 0.65082(3) 0.73471(3) 0.14843(4) 0.01835(10) Uani 1.00 d . . . Cu(2) Cu 0.23428(4) 0.60585(3) 0.31412(4) 0.0204(1) Uani 1.00 d . . . F(1) F 0.9011(2) 0.9737(2) 0.0444(3) 0.0689(9) Uani 1.00 d . . . F(2) F 1.0151(3) 1.0259(2) 0.2026(3) 0.0667(9) Uani 1.00 d . . . F(3) F 0.9986(2) 0.8996(2) 0.1005(3) 0.0681(9) Uani 1.00 d . . . F(4) F 0.9014(3) 0.8615(2) 0.5534(3) 0.0717(10) Uani 1.00 d . . . F(5) F 0.8603(2) 0.9806(2) 0.5346(2) 0.0486(7) Uani 1.00 d . . . F(6) F 0.7394(3) 0.8518(2) 0.5521(2) 0.0829(10) Uani 1.00 d . . . F(7) F 0.6469(3) 1.0100(2) 0.2709(3) 0.081(1) Uani 1.00 d . . . F(8) F 0.6231(4) 1.0609(2) 0.1081(3) 0.085(1) Uani 1.00 d . . . F(9) F 0.4925(3) 0.9683(3) 0.1651(4) 0.104(1) Uani 1.00 d . . . F(10) F 0.5873(2) 0.7494(2) -0.2756(2) 0.0399(7) Uani 1.00 d . . . F(11) F 0.5867(2) 0.8889(2) -0.2490(2) 0.0510(7) Uani 1.00 d . . . F(12) F 0.7347(2) 0.8680(2) -0.2045(2) 0.0474(7) Uani 1.00 d . . . F(13) F 0.0204(2) 0.7194(3) 0.4620(2) 0.0721(9) Uani 1.00 d . . . F(14) F -0.0749(2) 0.7317(2) 0.3103(3) 0.0641(8) Uani 1.00 d . . . F(15) F -0.1085(3) 0.5992(2) 0.3658(4) 0.088(1) Uani 1.00 d . . . F(16) F 0.0862(4) 0.6343(3) -0.0920(3) 0.120(1) Uani 1.00 d . . . F(17) F 0.0656(4) 0.7581(3) -0.0196(3) 0.138(1) Uani 1.00 d . . . F(18) F 0.2201(4) 0.7536(3) -0.0080(4) 0.123(2) Uani 1.00 d . . . F(19) F 0.2780(4) 0.9034(2) 0.2850(3) 0.089(1) Uani 1.00 d . . . F(20) F 0.3340(3) 0.9652(2) 0.4626(3) 0.074(1) Uani 1.00 d . . . F(21) F 0.4397(3) 0.9364(2) 0.3731(4) 0.085(1) Uani 1.00 d . . . F(22) F 0.3479(3) 0.7165(3) 0.7553(3) 0.0658(10) Uani 1.00 d . . . F(23) F 0.2146(3) 0.7567(2) 0.7218(2) 0.0603(9) Uani 1.00 d . . . F(24) F 0.1891(3) 0.6122(2) 0.6949(3) 0.076(1) Uani 1.00 d . . . O(1) O 0.7895(2) 0.8161(2) 0.1242(2) 0.0228(6) Uani 1.00 d . . . O(2) O 0.7211(2) 0.7769(2) 0.3394(2) 0.0249(6) Uani 1.00 d . . . O(3) O 0.5959(2) 0.8360(2) 0.1654(2) 0.0263(6) Uani 1.00 d . . . O(4) O 0.6015(2) 0.7388(2) -0.0551(2) 0.0248(6) Uani 1.00 d . . . O(5) O 0.0899(2) 0.6046(2) 0.3352(2) 0.0289(7) Uani 1.00 d . . . O(6) O 0.1645(2) 0.6109(2) 0.1237(2) 0.0307(7) Uani 1.00 d . . . O(7) O 0.3017(2) 0.7426(2) 0.3274(2) 0.0258(6) Uani 1.00 d . . . O(8) O 0.2663(2) 0.6267(2) 0.5052(2) 0.0286(7) Uani 1.00 d . . . N(1) N 0.6790(2) 0.6174(2) 0.1104(3) 0.0190(7) Uani 1.00 d . . . N(2) N 0.5198(2) 0.6386(2) 0.1853(2) 0.0168(7) Uani 1.00 d . . . N(3) N 0.3580(2) 0.5886(2) 0.2529(2) 0.0181(7) Uani 1.00 d . . . N(4) N 0.1839(2) 0.4652(2) 0.2966(3) 0.0215(7) Uani 1.00 d . . . C(1) C 0.7636(3) 0.6144(3) 0.0703(3) 0.0216(8) Uani 1.00 d . . . C(2) C 0.7784(3) 0.5305(3) 0.0452(3) 0.0249(9) Uani 1.00 d . . . C(3) C 0.7020(3) 0.4460(3) 0.0635(3) 0.0249(9) Uani 1.00 d . . . C(4) C 0.6133(3) 0.4490(2) 0.1055(3) 0.0207(8) Uani 1.00 d . . . C(5) C 0.6042(3) 0.5363(2) 0.1278(3) 0.0179(8) Uani 1.00 d . . . C(6) C 0.5136(3) 0.5475(2) 0.1697(3) 0.0179(8) Uani 1.00 d . . . C(7) C 0.4261(3) 0.4745(2) 0.1916(3) 0.0189(8) Uani 1.00 d . . . C(8) C 0.3479(3) 0.4976(2) 0.2313(3) 0.0178(8) Uani 1.00 d . . . C(9) C 0.4431(3) 0.6558(2) 0.2290(3) 0.0193(8) Uani 1.00 d . . . C(10) C 0.2481(3) 0.4277(2) 0.2518(3) 0.0206(8) Uani 1.00 d . . . C(11) C 0.2178(3) 0.3310(3) 0.2263(3) 0.0256(9) Uani 1.00 d . . . C(12) C 0.1219(3) 0.2707(3) 0.2502(4) 0.032(1) Uani 1.00 d . . . C(13) C 0.0602(3) 0.3099(3) 0.3011(4) 0.0305(10) Uani 1.00 d . . . C(14) C 0.0939(3) 0.4080(3) 0.3223(4) 0.0293(10) Uani 1.00 d . . . C(15) C 0.9437(3) 0.9490(3) 0.1356(4) 0.033(1) Uani 1.00 d . . . C(16) C 0.8567(3) 0.8883(3) 0.1949(3) 0.0254(9) Uani 1.00 d . . . C(17) C 0.8620(3) 0.9139(3) 0.3095(3) 0.0279(10) Uani 1.00 d . . . C(18) C 0.7959(3) 0.8548(3) 0.3738(3) 0.0241(9) Uani 1.00 d . . . C(19) C 0.8225(4) 0.8875(3) 0.5040(4) 0.039(1) Uani 1.00 d . . . C(20) C 0.6021(6) 0.9899(3) 0.1635(4) 0.065(2) Uani 1.00 d . . . C(21) C 0.6068(3) 0.9004(3) 0.1024(4) 0.0297(10) Uani 1.00 d . . . C(22) C 0.6184(3) 0.8993(3) -0.0100(3) 0.0265(9) Uani 1.00 d . . . C(23) C 0.6142(3) 0.8196(3) -0.0803(3) 0.0232(9) Uani 1.00 d . . . C(24) C 0.6295(4) 0.8323(3) -0.2043(3) 0.031(1) Uani 1.00 d . . . C(25) C -0.0300(3) 0.6765(3) 0.3579(4) 0.035(1) Uani 1.00 d . . . C(26) C 0.0462(3) 0.6545(3) 0.2879(4) 0.0289(10) Uani 1.00 d . . . C(27) C 0.0561(4) 0.6882(3) 0.1858(4) 0.036(1) Uani 1.00 d . . . C(28) C 0.1160(4) 0.6638(3) 0.1106(4) 0.039(1) Uani 1.00 d . . . C(29) C 0.1178(5) 0.7034(5) -0.0028(5) 0.081(2) Uani 1.00 d . . . C(30) C 0.3373(4) 0.9026(3) 0.3806(4) 0.044(1) Uani 1.00 d . . . C(31) C 0.3069(3) 0.8025(3) 0.4119(4) 0.0299(10) Uani 1.00 d . . . C(32) C 0.2890(3) 0.7889(3) 0.5203(4) 0.0307(10) Uani 1.00 d . . . C(33) C 0.2703(3) 0.7014(3) 0.5580(3) 0.0275(9) Uani 1.00 d . . . C(34) C 0.2558(4) 0.6964(3) 0.6834(4) 0.035(1) Uani 1.00 d . . . C(35) C 0.5936(4) 0.5026(3) 0.4667(4) 0.034(1) Uani 1.00 d . . . C(36) C 0.5179(4) 0.4176(3) 0.4815(4) 0.034(1) Uani 1.00 d . . . C(37) C 0.4251(4) 0.4141(3) 0.5152(4) 0.034(1) Uani 1.00 d . . . H(1) H 0.815(4) 0.671(3) 0.062(4) 0.04(1) Uiso 1.00 d . . . H(2) H 0.847(3) 0.528(3) 0.001(3) 0.03(1) Uiso 1.00 d . . . H(3) H 0.721(3) 0.379(3) 0.047(3) 0.03(1) Uiso 1.00 d . . . H(4) H 0.559(5) 0.389(5) 0.137(6) 0.11(1) Uiso 1.00 d . . . H(5) H 0.424(4) 0.420(4) 0.189(4) 0.06(1) Uiso 1.00 d . . . H(6) H 0.448(2) 0.722(2) 0.242(3) 0.001(7) Uiso 1.00 d . . . H(7) H 0.254(3) 0.305(2) 0.197(3) 0.001(8) Uiso 1.00 d . . . H(8) H 0.101(3) 0.205(3) 0.227(3) 0.016(9) Uiso 1.00 d . . . H(9) H -0.010(4) 0.280(3) 0.334(4) 0.05(1) Uiso 1.00 d . . . H(10) H 0.036(4) 0.435(3) 0.354(4) 0.04(1) Uiso 1.00 d . . . H(11) H 0.914(3) 0.964(3) 0.342(4) 0.04(1) Uiso 1.00 d . . . H(12) H 0.626(4) 0.954(4) -0.034(4) 0.06(1) Uiso 1.00 d . . . H(13) H 0.037(3) 0.722(3) 0.167(4) 0.03(1) Uiso 1.00 d . . . H(14) H 0.292(4) 0.845(4) 0.563(4) 0.06(1) Uiso 1.00 d . . . H(15) H 0.657(3) 0.502(2) 0.446(3) 0.011(9) Uiso 1.00 d . . . H(16) H 0.539(4) 0.355(4) 0.465(5) 0.06(1) Uiso 1.00 d . . . H(17) H 0.380(4) 0.366(3) 0.521(4) 0.04(1) Uiso 1.00 d . . . 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 Cu(1) 0.0189(2) 0.0144(2) 0.0213(2) 0.0046(1) 0.0075(2) 0.0015(2) Cu(2) 0.0214(2) 0.0190(2) 0.0241(2) 0.0096(1) 0.0092(2) 0.0034(2) F(1) 0.042(2) 0.092(2) 0.066(2) 0.006(2) 0.016(1) 0.057(2) F(2) 0.058(2) 0.047(2) 0.058(2) -0.025(1) 0.023(1) -0.001(1) F(3) 0.063(2) 0.059(2) 0.104(2) 0.026(1) 0.062(1) 0.029(2) F(4) 0.112(2) 0.073(2) 0.030(2) 0.050(2) -0.017(2) -0.001(1) F(5) 0.064(2) 0.038(1) 0.033(1) 0.013(1) 0.008(1) -0.011(1) F(6) 0.090(2) 0.076(2) 0.035(1) -0.027(2) 0.036(1) -0.014(1) F(7) 0.158(3) 0.040(1) 0.044(2) 0.048(2) 0.006(2) -0.014(1) F(8) 0.186(3) 0.033(1) 0.052(2) 0.056(2) 0.037(2) 0.007(1) F(9) 0.161(2) 0.124(2) 0.103(3) 0.119(2) 0.071(2) 0.036(2) F(10) 0.062(2) 0.031(1) 0.024(1) 0.022(1) -0.001(1) -0.0041(10) F(11) 0.101(2) 0.044(1) 0.029(1) 0.051(1) 0.013(1) 0.011(1) F(12) 0.053(2) 0.051(2) 0.034(1) 0.011(1) 0.021(1) 0.006(1) F(13) 0.059(2) 0.134(2) 0.035(1) 0.059(1) 0.009(1) -0.017(2) F(14) 0.077(2) 0.103(2) 0.053(2) 0.074(1) 0.026(1) 0.019(1) F(15) 0.065(2) 0.064(2) 0.155(3) 0.022(1) 0.078(2) 0.017(2) F(16) 0.189(3) 0.214(3) 0.024(2) 0.162(2) 0.011(2) 0.012(2) F(17) 0.252(3) 0.248(3) 0.054(2) 0.229(2) 0.075(2) 0.080(2) F(18) 0.189(4) 0.153(3) 0.111(3) 0.117(2) 0.102(2) 0.094(2) F(19) 0.140(3) 0.034(1) 0.073(2) 0.025(2) -0.021(2) 0.018(1) F(20) 0.125(3) 0.028(1) 0.076(2) 0.036(1) 0.029(2) 0.002(1) F(21) 0.079(2) 0.040(2) 0.132(3) 0.003(2) 0.055(2) 0.022(2) F(22) 0.055(2) 0.110(2) 0.036(2) 0.036(2) 0.006(1) 0.019(2) F(23) 0.087(2) 0.074(2) 0.042(2) 0.050(1) 0.030(1) 0.009(1) F(24) 0.116(3) 0.046(2) 0.047(2) -0.002(2) 0.043(2) 0.000(1) O(1) 0.022(1) 0.022(1) 0.021(1) 0.0034(9) 0.0084(10) 0.0006(10) O(2) 0.026(1) 0.024(1) 0.020(1) 0.0043(10) 0.006(1) 0.005(1) O(3) 0.035(1) 0.021(1) 0.030(1) 0.0142(9) 0.016(1) 0.006(1) O(4) 0.030(1) 0.016(1) 0.025(1) 0.0090(9) 0.003(1) -0.0033(10) O(5) 0.029(1) 0.029(1) 0.035(1) 0.0151(10) 0.010(1) 0.007(1) O(6) 0.034(1) 0.040(1) 0.028(1) 0.025(1) 0.008(1) 0.002(1) O(7) 0.032(1) 0.021(1) 0.028(1) 0.0128(9) 0.011(1) 0.004(1) O(8) 0.041(1) 0.026(1) 0.027(1) 0.0198(10) 0.011(1) 0.006(1) N(1) 0.020(1) 0.016(1) 0.019(1) 0.006(1) 0.004(1) 0.001(1) N(2) 0.018(1) 0.016(1) 0.017(1) 0.0081(10) 0.003(1) 0.001(1) N(3) 0.022(1) 0.018(1) 0.016(1) 0.010(1) 0.004(1) 0.002(1) N(4) 0.019(1) 0.021(1) 0.024(2) 0.006(1) 0.008(1) 0.004(1) C(1) 0.021(2) 0.023(2) 0.022(2) 0.008(1) 0.009(1) 0.002(1) C(2) 0.023(2) 0.025(2) 0.027(2) 0.011(1) 0.007(1) -0.001(1) C(3) 0.028(2) 0.028(2) 0.024(2) 0.015(1) 0.009(1) 0.000(1) C(4) 0.024(2) 0.019(2) 0.021(2) 0.010(1) 0.005(1) 0.004(1) C(5) 0.016(2) 0.020(2) 0.016(2) 0.005(1) 0.004(1) -0.001(1) C(6) 0.021(2) 0.019(2) 0.014(2) 0.010(1) 0.002(1) 0.002(1) C(7) 0.021(2) 0.017(2) 0.019(2) 0.007(1) 0.005(1) 0.003(1) C(8) 0.019(2) 0.019(2) 0.014(2) 0.006(1) 0.001(1) 0.003(1) C(9) 0.023(2) 0.016(2) 0.018(2) 0.007(1) 0.006(1) 0.002(1) C(10) 0.024(2) 0.021(2) 0.017(2) 0.008(1) 0.004(1) 0.006(1) C(11) 0.026(2) 0.022(2) 0.033(2) 0.013(1) 0.012(2) 0.006(1) C(12) 0.029(2) 0.021(2) 0.040(2) 0.003(2) 0.008(2) 0.007(2) C(13) 0.026(2) 0.028(2) 0.038(2) 0.006(1) 0.017(2) 0.011(2) C(14) 0.025(2) 0.028(2) 0.035(2) 0.006(1) 0.014(2) 0.006(2) C(15) 0.027(2) 0.030(2) 0.033(2) -0.001(2) 0.012(2) 0.005(2) C(16) 0.024(2) 0.019(2) 0.033(2) 0.007(1) 0.008(2) 0.004(1) C(17) 0.028(2) 0.019(2) 0.028(2) 0.000(1) 0.005(2) -0.002(2) C(18) 0.025(2) 0.025(2) 0.023(2) 0.011(1) 0.004(1) 0.001(1) C(19) 0.052(3) 0.033(2) 0.022(2) 0.005(2) 0.006(2) -0.001(2) C(20) 0.146(4) 0.041(2) 0.040(2) 0.055(2) 0.050(2) 0.017(2) C(21) 0.037(2) 0.017(2) 0.039(2) 0.013(1) 0.016(2) 0.002(2) C(22) 0.039(2) 0.016(2) 0.027(2) 0.012(1) 0.011(2) 0.004(1) C(23) 0.021(2) 0.023(2) 0.026(2) 0.009(1) 0.005(1) 0.001(1) C(24) 0.047(2) 0.023(2) 0.022(2) 0.015(2) 0.005(2) 0.001(1) C(25) 0.033(2) 0.043(2) 0.036(2) 0.023(2) 0.012(2) 0.003(2) C(26) 0.024(2) 0.030(2) 0.033(2) 0.013(1) 0.008(2) -0.002(2) C(27) 0.042(2) 0.045(2) 0.033(2) 0.032(2) 0.009(2) 0.007(2) C(28) 0.049(2) 0.054(2) 0.023(2) 0.033(2) 0.005(2) 0.005(2) C(29) 0.133(4) 0.140(4) 0.038(3) 0.117(2) 0.040(3) 0.035(3) C(30) 0.061(3) 0.026(2) 0.052(3) 0.018(2) 0.026(2) 0.009(2) C(31) 0.027(2) 0.026(2) 0.042(2) 0.013(1) 0.016(2) 0.006(2) C(32) 0.036(2) 0.025(2) 0.032(2) 0.013(1) 0.011(2) -0.002(2) C(33) 0.027(2) 0.031(2) 0.025(2) 0.012(1) 0.005(2) -0.001(2) C(34) 0.045(2) 0.032(2) 0.027(2) 0.015(2) 0.006(2) -0.004(2) C(35) 0.036(2) 0.040(2) 0.027(2) 0.018(2) -0.002(2) 0.002(2) C(36) 0.047(2) 0.028(2) 0.026(2) 0.020(2) -0.007(2) 0.001(2) C(37) 0.036(2) 0.028(2) 0.030(2) 0.009(2) -0.005(2) 0.005(2) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu(1) O(1) 1.933(2) . . yes Cu(1) O(2) 2.250(3) . . yes Cu(1) O(3) 1.966(3) . . yes Cu(1) O(4) 2.414(3) . . yes Cu(1) N(1) 2.001(3) . . yes Cu(1) N(2) 2.001(3) . . yes Cu(2) O(5) 2.020(3) . . yes Cu(2) O(6) 2.326(3) . . yes Cu(2) O(7) 1.938(3) . . yes Cu(2) O(8) 2.211(3) . . yes Cu(2) N(3) 2.035(3) . . yes Cu(2) N(4) 1.989(3) . . yes F(1) C(15) 1.297(6) . . yes F(2) C(15) 1.310(4) . . yes F(3) C(15) 1.331(6) . . yes F(4) C(19) 1.347(6) . . yes F(5) C(19) 1.320(5) . . yes F(6) C(19) 1.313(6) . . yes F(7) C(20) 1.279(6) . . yes F(8) C(20) 1.289(6) . . yes F(9) C(20) 1.413(8) . . yes F(10) C(24) 1.334(4) . . yes F(11) C(24) 1.314(5) . . yes F(12) C(24) 1.337(5) . . yes F(13) C(25) 1.298(5) . . yes F(14) C(25) 1.328(6) . . yes F(15) C(25) 1.299(5) . . yes F(16) C(29) 1.324(7) . . yes F(17) C(29) 1.292(7) . . yes F(18) C(29) 1.341(8) . . yes F(19) C(30) 1.286(6) . . yes F(20) C(30) 1.324(5) . . yes F(21) C(30) 1.322(6) . . yes F(22) C(34) 1.314(5) . . yes F(23) C(34) 1.330(5) . . yes F(24) C(34) 1.314(5) . . yes O(1) C(16) 1.271(4) . . yes O(2) C(18) 1.235(4) . . yes O(3) C(21) 1.270(5) . . yes O(4) C(23) 1.257(4) . . yes O(5) C(26) 1.248(5) . . yes O(6) C(28) 1.227(6) . . yes O(7) C(31) 1.274(5) . . yes O(8) C(33) 1.235(5) . . yes N(1) C(1) 1.334(5) . . yes N(1) C(5) 1.348(4) . . yes N(2) C(6) 1.363(4) . . yes N(2) C(9) 1.338(5) . . yes N(3) C(8) 1.347(4) . . yes N(3) C(9) 1.333(4) . . yes N(4) C(10) 1.359(5) . . yes N(4) C(14) 1.324(5) . . yes C(1) C(2) 1.388(5) . . yes C(2) C(3) 1.396(5) . . yes C(3) C(4) 1.396(5) . . yes C(4) C(5) 1.396(5) . . yes C(5) C(6) 1.466(5) . . yes C(6) C(7) 1.385(5) . . yes C(7) C(8) 1.378(5) . . yes C(8) C(10) 1.467(5) . . yes C(10) C(11) 1.377(5) . . yes C(11) C(12) 1.389(5) . . yes C(12) C(13) 1.381(6) . . yes C(13) C(14) 1.389(6) . . yes C(15) C(16) 1.533(6) . . yes C(16) C(17) 1.365(6) . . yes C(17) C(18) 1.403(5) . . yes C(18) C(19) 1.524(5) . . yes C(20) C(21) 1.523(6) . . yes C(21) C(22) 1.369(6) . . yes C(22) C(23) 1.396(5) . . yes C(23) C(24) 1.539(6) . . yes C(25) C(26) 1.540(6) . . yes C(26) C(27) 1.367(6) . . yes C(27) C(28) 1.418(6) . . yes C(28) C(29) 1.524(8) . . yes C(30) C(31) 1.533(6) . . yes C(31) C(32) 1.370(6) . . yes C(32) C(33) 1.400(6) . . yes C(33) C(34) 1.538(6) . . yes C(35) C(36) 1.382(6) . . yes C(35) C(37) 1.397(7) . 2_666 yes C(36) C(37) 1.374(7) . . 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) Cu(1) O(2) 87.37(10) . 1_555 1_555 yes O(1) Cu(1) O(3) 95.3(1) . 1_555 1_555 yes O(1) Cu(1) O(4) 80.83(10) . 1_555 1_555 yes O(1) Cu(1) N(1) 92.4(1) . 1_555 1_555 yes O(1) Cu(1) N(2) 170.9(1) . 1_555 1_555 yes O(2) Cu(1) O(3) 86.1(1) . 1_555 1_555 yes O(2) Cu(1) O(4) 163.16(9) . 1_555 1_555 yes O(2) Cu(1) N(1) 102.4(1) . 1_555 1_555 yes O(2) Cu(1) N(2) 88.4(1) . 1_555 1_555 yes O(3) Cu(1) O(4) 83.1(1) . 1_555 1_555 yes O(3) Cu(1) N(1) 168.8(1) . 1_555 1_555 yes O(3) Cu(1) N(2) 92.5(1) . 1_555 1_555 yes O(4) Cu(1) N(1) 90.1(1) . 1_555 1_555 yes O(4) Cu(1) N(2) 104.9(1) . 1_555 1_555 yes N(1) Cu(1) N(2) 80.7(1) . 1_555 1_555 yes O(5) Cu(2) O(6) 81.9(1) . 1_555 1_555 yes O(5) Cu(2) O(7) 94.9(1) . 1_555 1_555 yes O(5) Cu(2) O(8) 81.7(1) . 1_555 1_555 yes O(5) Cu(2) N(3) 165.5(1) . 1_555 1_555 yes O(5) Cu(2) N(4) 92.9(1) . 1_555 1_555 yes O(6) Cu(2) O(7) 84.8(1) . 1_555 1_555 yes O(6) Cu(2) O(8) 161.0(1) . 1_555 1_555 yes O(6) Cu(2) N(3) 85.9(1) . 1_555 1_555 yes O(6) Cu(2) N(4) 96.0(1) . 1_555 1_555 yes O(7) Cu(2) O(8) 87.1(1) . 1_555 1_555 yes O(7) Cu(2) N(3) 91.7(1) . 1_555 1_555 yes O(7) Cu(2) N(4) 172.2(1) . 1_555 1_555 yes O(8) Cu(2) N(3) 111.5(1) . 1_555 1_555 yes O(8) Cu(2) N(4) 94.4(1) . 1_555 1_555 yes N(3) Cu(2) N(4) 80.6(1) . 1_555 1_555 yes Cu(1) O(1) C(16) 125.1(2) . 1_555 1_555 yes Cu(1) O(2) C(18) 118.3(2) . 1_555 1_555 yes Cu(1) O(3) C(21) 125.3(3) . 1_555 1_555 yes Cu(1) O(4) C(23) 115.1(2) . 1_555 1_555 yes Cu(2) O(5) C(26) 123.6(3) . 1_555 1_555 yes Cu(2) O(6) C(28) 115.8(3) . 1_555 1_555 yes Cu(2) O(7) C(31) 125.6(3) . 1_555 1_555 yes Cu(2) O(8) C(33) 118.8(3) . 1_555 1_555 yes Cu(1) N(1) C(1) 125.4(2) . 1_555 1_555 yes Cu(1) N(1) C(5) 115.3(2) . 1_555 1_555 yes C(1) N(1) C(5) 119.3(3) . 1_555 1_555 yes Cu(1) N(2) C(6) 115.0(2) . 1_555 1_555 yes Cu(1) N(2) C(9) 126.8(2) . 1_555 1_555 yes C(6) N(2) C(9) 118.1(3) . 1_555 1_555 yes Cu(2) N(3) C(8) 114.4(2) . 1_555 1_555 yes Cu(2) N(3) C(9) 127.3(2) . 1_555 1_555 yes C(8) N(3) C(9) 118.3(3) . 1_555 1_555 yes Cu(2) N(4) C(10) 115.3(2) . 1_555 1_555 yes Cu(2) N(4) C(14) 125.2(3) . 1_555 1_555 yes C(10) N(4) C(14) 119.5(3) . 1_555 1_555 yes N(1) C(1) C(2) 122.7(3) . 1_555 1_555 yes C(1) C(2) C(3) 118.7(4) . 1_555 1_555 yes C(2) C(3) C(4) 118.8(4) . 1_555 1_555 yes C(3) C(4) C(5) 118.9(3) . 1_555 1_555 yes N(1) C(5) C(4) 121.7(3) . 1_555 1_555 yes N(1) C(5) C(6) 114.8(3) . 1_555 1_555 yes C(4) C(5) C(6) 123.5(3) . 1_555 1_555 yes N(2) C(6) C(5) 114.2(3) . 1_555 1_555 yes N(2) C(6) C(7) 120.3(3) . 1_555 1_555 yes C(5) C(6) C(7) 125.4(3) . 1_555 1_555 yes C(6) C(7) C(8) 117.9(3) . 1_555 1_555 yes N(3) C(8) C(7) 121.3(3) . 1_555 1_555 yes N(3) C(8) C(10) 114.7(3) . 1_555 1_555 yes C(7) C(8) C(10) 124.0(3) . 1_555 1_555 yes N(2) C(9) N(3) 123.9(3) . 1_555 1_555 yes N(4) C(10) C(8) 114.9(3) . 1_555 1_555 yes N(4) C(10) C(11) 121.0(3) . 1_555 1_555 yes C(8) C(10) C(11) 124.1(4) . 1_555 1_555 yes C(10) C(11) C(12) 119.5(4) . 1_555 1_555 yes C(11) C(12) C(13) 118.8(4) . 1_555 1_555 yes C(12) C(13) C(14) 118.9(4) . 1_555 1_555 yes N(4) C(14) C(13) 122.2(4) . 1_555 1_555 yes F(1) C(15) F(2) 108.3(4) . 1_555 1_555 yes F(1) C(15) F(3) 106.9(4) . 1_555 1_555 yes F(1) C(15) C(16) 111.0(4) . 1_555 1_555 yes F(2) C(15) F(3) 106.1(4) . 1_555 1_555 yes F(2) C(15) C(16) 114.0(3) . 1_555 1_555 yes F(3) C(15) C(16) 110.2(4) . 1_555 1_555 yes O(1) C(16) C(15) 110.4(3) . 1_555 1_555 yes O(1) C(16) C(17) 129.7(4) . 1_555 1_555 yes C(15) C(16) C(17) 119.9(3) . 1_555 1_555 yes C(16) C(17) C(18) 123.1(3) . 1_555 1_555 yes O(2) C(18) C(17) 128.3(3) . 1_555 1_555 yes O(2) C(18) C(19) 115.0(3) . 1_555 1_555 yes C(17) C(18) C(19) 116.6(3) . 1_555 1_555 yes F(4) C(19) F(5) 105.1(4) . 1_555 1_555 yes F(4) C(19) F(6) 108.5(4) . 1_555 1_555 yes F(4) C(19) C(18) 109.2(4) . 1_555 1_555 yes F(5) C(19) F(6) 106.8(4) . 1_555 1_555 yes F(5) C(19) C(18) 114.0(4) . 1_555 1_555 yes F(6) C(19) C(18) 112.8(3) . 1_555 1_555 yes F(7) C(20) F(8) 115.2(4) . 1_555 1_555 yes F(7) C(20) F(9) 103.0(4) . 1_555 1_555 yes F(7) C(20) C(21) 113.5(5) . 1_555 1_555 yes F(8) C(20) F(9) 101.2(5) . 1_555 1_555 yes F(8) C(20) C(21) 115.7(4) . 1_555 1_555 yes F(9) C(20) C(21) 106.0(4) . 1_555 1_555 yes O(3) C(21) C(20) 112.9(4) . 1_555 1_555 yes O(3) C(21) C(22) 129.9(4) . 1_555 1_555 yes C(20) C(21) C(22) 117.1(4) . 1_555 1_555 yes C(21) C(22) C(23) 123.7(4) . 1_555 1_555 yes O(4) C(23) C(22) 128.5(4) . 1_555 1_555 yes O(4) C(23) C(24) 115.3(3) . 1_555 1_555 yes C(22) C(23) C(24) 116.2(3) . 1_555 1_555 yes F(10) C(24) F(11) 107.7(3) . 1_555 1_555 yes F(10) C(24) F(12) 106.3(3) . 1_555 1_555 yes F(10) C(24) C(23) 111.7(3) . 1_555 1_555 yes F(11) C(24) F(12) 108.2(3) . 1_555 1_555 yes F(11) C(24) C(23) 113.4(4) . 1_555 1_555 yes F(12) C(24) C(23) 109.3(3) . 1_555 1_555 yes F(13) C(25) F(14) 106.9(4) . 1_555 1_555 yes F(13) C(25) F(15) 107.8(4) . 1_555 1_555 yes F(13) C(25) C(26) 111.5(3) . 1_555 1_555 yes F(14) C(25) F(15) 106.5(4) . 1_555 1_555 yes F(14) C(25) C(26) 112.8(4) . 1_555 1_555 yes F(15) C(25) C(26) 111.0(4) . 1_555 1_555 yes O(5) C(26) C(25) 112.1(4) . 1_555 1_555 yes O(5) C(26) C(27) 128.9(4) . 1_555 1_555 yes C(25) C(26) C(27) 118.9(4) . 1_555 1_555 yes C(26) C(27) C(28) 122.7(4) . 1_555 1_555 yes O(6) C(28) C(27) 127.4(4) . 1_555 1_555 yes O(6) C(28) C(29) 114.8(4) . 1_555 1_555 yes C(27) C(28) C(29) 117.7(4) . 1_555 1_555 yes F(16) C(29) F(17) 110.2(5) . 1_555 1_555 yes F(16) C(29) F(18) 102.6(5) . 1_555 1_555 yes F(16) C(29) C(28) 110.9(5) . 1_555 1_555 yes F(17) C(29) F(18) 107.0(6) . 1_555 1_555 yes F(17) C(29) C(28) 116.0(5) . 1_555 1_555 yes F(18) C(29) C(28) 109.1(5) . 1_555 1_555 yes F(19) C(30) F(20) 109.2(5) . 1_555 1_555 yes F(19) C(30) F(21) 109.9(5) . 1_555 1_555 yes F(19) C(30) C(31) 111.9(4) . 1_555 1_555 yes F(20) C(30) F(21) 102.9(4) . 1_555 1_555 yes F(20) C(30) C(31) 113.3(4) . 1_555 1_555 yes F(21) C(30) C(31) 109.2(4) . 1_555 1_555 yes O(7) C(31) C(30) 111.6(4) . 1_555 1_555 yes O(7) C(31) C(32) 129.6(4) . 1_555 1_555 yes C(30) C(31) C(32) 118.9(4) . 1_555 1_555 yes C(31) C(32) C(33) 121.8(4) . 1_555 1_555 yes O(8) C(33) C(32) 128.9(4) . 1_555 1_555 yes O(8) C(33) C(34) 114.3(4) . 1_555 1_555 yes C(32) C(33) C(34) 116.7(3) . 1_555 1_555 yes F(22) C(34) F(23) 106.3(3) . 1_555 1_555 yes F(22) C(34) F(24) 108.1(4) . 1_555 1_555 yes F(22) C(34) C(33) 111.6(4) . 1_555 1_555 yes F(23) C(34) F(24) 105.2(4) . 1_555 1_555 yes F(23) C(34) C(33) 113.2(4) . 1_555 1_555 yes F(24) C(34) C(33) 112.0(3) . 1_555 1_555 yes C(36) C(35) C(37) 119.6(4) . 1_555 2_666 yes C(35) C(36) C(37) 120.9(4) . 1_555 1_555 yes C(35) C(37) C(36) 119.5(4) . 2_666 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 Cu(1) O(1) C(16) C(15) -166.0(3) 1_555 1_555 1_555 1_555 yes Cu(1) O(1) C(16) C(17) 16.6(6) 1_555 1_555 1_555 1_555 yes Cu(1) O(2) C(18) C(17) -16.3(6) 1_555 1_555 1_555 1_555 yes Cu(1) O(2) C(18) C(19) 167.2(3) 1_555 1_555 1_555 1_555 yes Cu(1) O(3) C(21) C(20) -154.7(3) 1_555 1_555 1_555 1_555 yes Cu(1) O(3) C(21) C(22) 27.6(6) 1_555 1_555 1_555 1_555 yes Cu(1) O(4) C(23) C(22) -23.0(5) 1_555 1_555 1_555 1_555 yes Cu(1) O(4) C(23) C(24) 155.6(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(1) C(1) C(2) -179.8(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(1) C(5) C(4) -179.8(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(1) C(5) C(6) 1.1(4) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(6) C(5) -0.4(4) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(6) C(7) -179.5(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(9) N(3) -179.3(3) 1_555 1_555 1_555 1_555 yes Cu(2) O(5) C(26) C(25) -153.0(2) 1_555 1_555 1_555 1_555 yes Cu(2) O(5) C(26) C(27) 28.4(6) 1_555 1_555 1_555 1_555 yes Cu(2) O(6) C(28) C(27) -30.7(6) 1_555 1_555 1_555 1_555 yes Cu(2) O(6) C(28) C(29) 152.1(3) 1_555 1_555 1_555 1_555 yes Cu(2) O(7) C(31) C(30) -164.5(3) 1_555 1_555 1_555 1_555 yes Cu(2) O(7) C(31) C(32) 15.1(6) 1_555 1_555 1_555 1_555 yes Cu(2) O(8) C(33) C(32) -20.9(6) 1_555 1_555 1_555 1_555 yes Cu(2) O(8) C(33) C(34) 161.0(3) 1_555 1_555 1_555 1_555 yes Cu(2) N(3) C(8) C(7) -178.7(3) 1_555 1_555 1_555 1_555 yes Cu(2) N(3) C(8) C(10) 2.0(4) 1_555 1_555 1_555 1_555 yes Cu(2) N(3) C(9) N(2) -177.7(2) 1_555 1_555 1_555 1_555 yes Cu(2) N(4) C(10) C(8) 4.0(4) 1_555 1_555 1_555 1_555 yes Cu(2) N(4) C(10) C(11) -174.5(3) 1_555 1_555 1_555 1_555 yes Cu(2) N(4) C(14) C(13) 175.9(3) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) O(1) 56.2(5) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) C(17) -126.1(4) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) O(1) 178.8(4) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) C(17) -3.5(6) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) O(1) -62.0(5) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) C(17) 115.7(4) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) O(2) 93.7(4) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) C(17) -83.2(5) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) O(2) -149.0(4) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) C(17) 34.0(6) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) O(2) -27.0(6) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) C(17) 156.1(4) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) O(3) 37.1(6) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) C(22) -144.9(5) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) O(3) 173.5(5) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) C(22) -8.5(8) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) O(3) -75.2(5) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) C(22) 102.8(5) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) O(4) 23.7(5) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) C(22) -157.5(4) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) O(4) 145.5(3) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) C(22) -35.7(5) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) O(4) -93.6(4) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) C(22) 85.2(4) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) O(5) 57.9(5) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) C(27) -123.3(4) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) O(5) 178.3(3) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) C(27) -3.0(5) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) O(5) -62.3(5) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) C(27) 116.5(5) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) O(6) 52.1(6) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) C(27) -125.4(5) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) O(6) 178.9(5) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) C(27) 1.4(8) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) O(6) -60.2(6) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) C(27) 122.3(5) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) O(7) 50.3(6) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) C(32) -129.4(5) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) O(7) 174.3(4) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) C(32) -5.4(6) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) O(7) -71.7(5) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) C(32) 108.7(5) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) O(8) 87.5(4) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) C(32) -90.8(5) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) O(8) -152.6(4) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) C(32) 29.1(5) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) O(8) -33.9(6) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) C(32) 147.8(4) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) O(2) C(18) 27.0(3) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) O(3) C(21) 43.2(3) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) O(4) C(23) -61.8(3) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) N(1) C(1) -7.0(3) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) N(1) C(5) 173.1(2) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) N(2) C(6) -39.6(8) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) N(2) C(9) 136.3(6) 1_555 1_555 1_555 1_555 yes O(1) C(16) C(17) C(18) 7.5(8) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) O(1) C(16) -27.0(3) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) O(3) C(21) 130.2(3) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) O(4) C(23) -15.7(5) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(1) C(1) -94.9(3) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(1) C(5) 85.3(2) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(2) C(6) -102.1(2) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(2) C(9) 73.7(3) 1_555 1_555 1_555 1_555 yes O(2) C(18) C(17) C(16) -5.0(7) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) O(1) C(16) 58.8(3) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) O(2) C(18) -68.5(3) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) O(4) C(23) 34.7(3) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) N(1) C(1) 126.1(6) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) N(1) C(5) -53.7(7) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) N(2) C(6) 171.9(2) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) N(2) C(9) -12.3(3) 1_555 1_555 1_555 1_555 yes O(3) C(21) C(22) C(23) 3.6(7) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) O(1) C(16) 140.9(3) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) O(2) C(18) -18.4(5) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) O(3) C(21) -36.9(3) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) N(1) C(1) 73.8(3) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) N(1) C(5) -106.1(2) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) N(2) C(6) 88.4(2) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) N(2) C(9) -95.8(3) 1_555 1_555 1_555 1_555 yes O(4) C(23) C(22) C(21) -1.1(7) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) O(6) C(28) 42.1(3) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) O(7) C(31) 55.4(3) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) O(8) C(33) -66.7(3) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) N(3) C(8) -64.3(6) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) N(3) C(9) 113.2(5) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) N(4) C(10) 164.7(3) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) N(4) C(14) -13.8(3) 1_555 1_555 1_555 1_555 yes O(5) C(26) C(27) C(28) 4.8(7) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) O(5) C(26) -41.2(3) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) O(7) C(31) 136.8(3) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) O(8) C(33) -36.1(5) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) N(3) C(8) -96.7(2) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) N(3) C(9) 80.7(3) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) N(4) C(10) 82.6(3) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) N(4) C(14) -95.9(3) 1_555 1_555 1_555 1_555 yes O(6) C(28) C(27) C(26) 0.9(7) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) O(5) C(26) 42.8(3) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) O(6) C(28) -53.6(3) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) O(8) C(33) 28.6(3) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) N(3) C(8) 178.6(2) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) N(3) C(9) -3.9(3) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) N(4) C(10) -12(1) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) N(4) C(14) 169.0(8) 1_555 1_555 1_555 1_555 yes O(7) C(31) C(32) C(33) 6.2(7) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) O(5) C(26) 129.2(3) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) O(6) C(28) 11.5(5) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) O(7) C(31) -26.1(3) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) N(3) C(8) 91.0(2) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) N(3) C(9) -91.5(3) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) N(4) C(10) -113.4(3) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) N(4) C(14) 68.2(3) 1_555 1_555 1_555 1_555 yes O(8) C(33) C(32) C(31) -0.4(7) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) O(1) C(16) -129.3(3) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) O(2) C(18) 118.8(3) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) O(3) C(21) -89.8(7) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) O(4) C(23) -154.2(3) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) N(2) C(6) 0.8(2) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) N(2) C(9) 176.6(3) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(3) -0.5(6) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(4) C(3) -0.4(5) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) N(2) -0.5(4) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) C(7) 178.6(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(1) C(16) -89.6(7) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(2) C(18) -161.1(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(3) C(21) -141.6(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(4) C(23) 125.4(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(1) C(1) 178.8(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(1) C(5) -1.0(2) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(5) C(4) -179.6(3) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) C(8) -1.2(5) 1_555 1_555 1_555 1_555 yes N(2) C(9) N(3) C(8) -0.4(5) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) O(5) C(26) -73.9(6) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) O(6) C(28) -145.7(3) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) O(7) C(31) -137.5(3) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) O(8) C(33) 119.3(3) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) N(4) C(10) -2.3(3) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) N(4) C(14) 179.3(3) 1_555 1_555 1_555 1_555 yes N(3) C(8) C(7) C(6) -2.8(5) 1_555 1_555 1_555 1_555 yes N(3) C(8) C(10) N(4) -4.0(4) 1_555 1_555 1_555 1_555 yes N(3) C(8) C(10) C(11) 174.5(3) 1_555 1_555 1_555 1_555 yes N(3) C(9) N(2) C(6) -3.5(5) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) O(5) C(26) -136.8(3) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) O(6) C(28) 134.2(3) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) O(7) C(31) -127.4(9) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) O(8) C(33) -159.0(3) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) N(3) C(8) 0.0(2) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) N(3) C(9) 177.5(3) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(8) C(7) 176.8(3) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(11) C(12) -2.2(6) 1_555 1_555 1_555 1_555 yes N(4) C(14) C(13) C(12) -0.8(7) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(4) 0.4(5) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(6) -178.8(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 0.4(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(5) 0.1(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 0.0(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 178.7(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -0.5(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(2) C(9) -176.6(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 179.7(3) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(10) 176.4(3) 1_555 1_555 1_555 1_555 yes C(7) C(6) N(2) C(9) 4.3(5) 1_555 1_555 1_555 1_555 yes C(7) C(8) N(3) C(9) 3.6(5) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(10) C(11) -4.7(6) 1_555 1_555 1_555 1_555 yes C(8) C(10) N(4) C(14) -177.5(3) 1_555 1_555 1_555 1_555 yes C(8) C(10) C(11) C(12) 179.4(4) 1_555 1_555 1_555 1_555 yes C(9) N(3) C(8) C(10) -175.7(3) 1_555 1_555 1_555 1_555 yes C(10) N(4) C(14) C(13) -2.5(6) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -1.1(6) 1_555 1_555 1_555 1_555 yes C(11) C(10) N(4) C(14) 4.0(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 2.6(6) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) -169.7(4) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 171.4(4) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) -174.0(4) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) -179.7(4) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -173.7(4) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) 178.0(4) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) -174.2(4) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) 177.6(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 F(1) F(3) 2.831(4) . 2_775 ? F(1) F(1) 2.921(6) . 2_775 ? F(1) C(15) 3.247(5) . 2_775 ? F(1) F(2) 3.317(4) . 2_775 ? F(2) F(4) 3.048(4) . 2_776 ? F(2) F(12) 3.197(4) . 2_775 ? F(2) F(5) 3.331(4) . 2_776 ? F(2) C(12) 3.449(5) . 1_665 ? F(3) F(17) 2.986(5) . 1_655 ? F(4) C(12) 3.201(6) . 2_666 ? F(4) F(13) 3.363(5) . 1_655 ? F(4) C(13) 3.415(6) . 2_666 ? F(4) F(14) 3.488(4) . 1_655 ? F(5) F(20) 3.060(5) . 2_676 ? F(6) F(12) 2.893(4) . 1_556 ? F(6) F(10) 3.245(4) . 1_556 ? F(6) F(20) 3.316(6) . 2_676 ? F(6) C(24) 3.457(5) . 1_556 ? F(6) F(11) 3.533(4) . 1_556 ? F(7) F(20) 3.111(5) . 2_676 ? F(7) F(23) 3.367(4) . 2_676 ? F(7) C(32) 3.522(5) . 2_676 ? F(8) F(23) 3.136(4) . 2_676 ? F(8) F(9) 3.283(5) . 2_675 ? F(8) F(18) 3.325(6) . 2_675 ? F(8) F(22) 3.503(5) . 2_676 ? F(8) C(22) 3.597(6) . 2_675 ? F(9) F(11) 2.943(4) . 2_675 ? F(9) C(22) 3.435(6) . 2_675 ? F(10) C(36) 3.110(4) . 2_665 ? F(10) F(22) 3.207(4) . 1_554 ? F(10) C(11) 3.310(5) . 2_665 ? F(10) C(37) 3.564(5) . 2_665 ? F(11) F(19) 3.151(4) . 2_675 ? F(11) F(21) 3.272(5) . 2_675 ? F(11) F(22) 3.376(4) . 1_554 ? F(11) C(30) 3.566(5) . 2_675 ? F(11) F(20) 3.567(4) . 2_675 ? F(12) C(11) 3.341(5) . 2_665 ? F(12) C(12) 3.441(6) . 2_665 ? F(13) C(13) 3.192(5) . 2_566 ? F(13) C(14) 3.572(5) . 2_566 ? F(14) C(18) 3.140(5) . 1_455 ? F(14) O(2) 3.168(4) . 1_455 ? F(14) C(17) 3.210(5) . 1_455 ? F(14) C(16) 3.211(5) . 1_455 ? F(14) C(1) 3.221(4) . 1_455 ? F(14) O(1) 3.302(4) . 1_455 ? F(14) N(1) 3.516(4) . 1_455 ? F(15) F(24) 2.994(5) . 2_566 ? F(16) F(24) 3.138(5) . 1_554 ? F(16) C(14) 3.206(6) . 2_565 ? F(16) C(13) 3.302(6) . 2_565 ? F(16) F(23) 3.327(5) . 1_554 ? F(16) C(3) 3.513(6) . 2_665 ? F(17) C(12) 3.306(6) . 2_565 ? F(17) C(13) 3.380(6) . 2_565 ? F(18) F(23) 3.202(5) . 1_554 ? F(20) F(21) 3.121(5) . 2_676 ? F(21) F(21) 3.256(8) . 2_676 ? F(22) C(4) 3.299(5) . 2_666 ? F(22) C(3) 3.388(5) . 2_666 ? F(22) C(24) 3.524(5) . 1_556 ? F(22) C(23) 3.532(5) . 1_556 ? F(23) C(13) 3.464(5) . 2_566 ? F(24) C(3) 3.355(6) . 2_666 ? O(4) C(4) 3.195(4) . 2_665 ? O(4) C(7) 3.383(4) . 2_665 ? O(6) C(2) 3.211(5) . 2_665 ? O(6) C(3) 3.341(5) . 2_665 ? O(8) C(35) 3.221(6) . 2_666 ? O(8) C(36) 3.239(6) . 2_666 ? N(1) C(7) 3.587(4) . 2_665 ? N(2) C(4) 3.520(4) . 2_665 ? N(3) C(36) 3.356(5) . 2_666 ? C(1) C(7) 3.505(5) . 2_665 ? C(2) C(8) 3.362(5) . 2_665 ? C(2) C(7) 3.599(5) . 2_665 ? C(4) C(6) 3.456(5) . 2_665 ? C(5) C(6) 3.545(5) . 2_665 ? C(5) C(5) 3.582(7) . 2_665 ? C(7) C(35) 3.562(6) . . ? C(8) C(36) 3.483(5) . 2_666 ? C(8) C(35) 3.546(6) . 2_666 ? C(10) C(35) 3.510(5) . 2_666 ? #------------------------------------------------------------------------------ #===END data_DPPZ-Mn_ _database_code_CSD 180723 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C40 H20 F24 N4 Mn2 O8 ' _chemical_formula_moiety '?' _chemical_formula_weight 1250.46 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.180(2) _cell_length_b 14.202(2) _cell_length_c 13.163(1) _cell_angle_alpha 100.171(2) _cell_angle_beta 94.470(6) _cell_angle_gamma 72.635(3) _cell_volume 2313.9(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 14530 _cell_measurement_theta_min 1.9 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 100.0 #------------------------------------------------------------------------------ _exptl_crystal_description 'platelet' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.795 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.699 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.744 _exptl_absorpt_correction_T_max 0.892 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 17914 _diffrn_reflns_av_R_equivalents 0.054 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9181 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9181 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9718 _reflns_number_gt 7569 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0538 _refine_ls_wR_factor_ref 0.1736 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9718 _refine_ls_number_parameters 784 _refine_ls_goodness_of_fit_ref 1.472 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.08000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0004 _refine_diff_density_max 0.58 _refine_diff_density_min -0.81 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.005(1) _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) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Mn' 'Mn' 0.337 0.728 ;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 Mn(1) Mn 0.15543(4) 0.38186(4) 0.23460(4) 0.0214(1) Uani 1.00 d . . . Mn(2) Mn 0.43154(4) 0.74297(4) 0.19096(4) 0.0222(1) Uani 1.00 d . . . F(1) F -0.1405(2) 0.2946(2) 0.3517(2) 0.0479(7) Uani 1.00 d . . . F(2) F -0.1244(2) 0.1679(2) 0.2299(2) 0.0498(8) Uani 1.00 d . . . F(3) F -0.0007(2) 0.1691(2) 0.3459(2) 0.0439(7) Uani 1.00 d . . . F(4) F 0.0499(2) 0.2391(2) -0.1064(2) 0.0629(8) Uani 1.00 d . . . F(5) F -0.1168(2) 0.2959(2) -0.0792(2) 0.0436(7) Uani 1.00 d . . . F(6) F -0.0278(2) 0.3958(2) -0.0919(2) 0.0556(9) Uani 1.00 d . . . F(7) F 0.4346(2) 0.1495(2) 0.0135(2) 0.0511(8) Uani 1.00 d . . . F(8) F 0.4172(2) 0.0247(2) 0.0779(2) 0.0498(7) Uani 1.00 d . . . F(9) F 0.2876(2) 0.1118(2) -0.0056(2) 0.0545(8) Uani 1.00 d . . . F(10) F 0.2409(2) 0.1443(2) 0.4585(2) 0.0396(7) Uani 1.00 d . . . F(11) F 0.4101(2) 0.0901(2) 0.4396(2) 0.0341(6) Uani 1.00 d . . . F(12) F 0.3402(2) 0.2353(2) 0.5264(2) 0.0401(6) Uani 1.00 d . . . F(13) F 0.6515(2) 0.9476(2) 0.3602(2) 0.0458(7) Uani 1.00 d . . . F(14) F 0.7700(2) 0.8946(2) 0.2439(2) 0.0550(8) Uani 1.00 d . . . F(15) F 0.6147(2) 0.9859(2) 0.2092(2) 0.0427(7) Uani 1.00 d . . . F(16) F 0.7427(2) 0.4743(2) 0.1041(2) 0.0449(7) Uani 1.00 d . . . F(17) F 0.8575(2) 0.5477(2) 0.1730(2) 0.0473(7) Uani 1.00 d . . . F(18) F 0.7678(2) 0.4968(2) 0.2679(2) 0.0409(6) Uani 1.00 d . . . F(19) F 0.3408(2) 0.6742(2) -0.1952(2) 0.0536(8) Uani 1.00 d . . . F(20) F 0.3775(2) 0.8086(2) -0.2025(2) 0.0515(8) Uani 1.00 d . . . F(21) F 0.4988(2) 0.6844(2) -0.1608(2) 0.0587(8) Uani 1.00 d . . . F(22) F 0.1665(2) 1.0531(2) 0.1716(2) 0.0505(7) Uani 1.00 d . . . F(23) F 0.1086(2) 1.0164(2) 0.0184(2) 0.0493(7) Uani 1.00 d . . . F(24) F 0.0706(2) 0.9525(2) 0.1403(2) 0.0512(8) Uani 1.00 d . . . O(1) O 0.0419(2) 0.3215(2) 0.2807(2) 0.0276(6) Uani 1.00 d . . . O(2) O 0.0642(2) 0.3765(2) 0.0909(2) 0.0267(6) Uani 1.00 d . . . O(3) O 0.2753(2) 0.2752(2) 0.1418(2) 0.0277(6) Uani 1.00 d . . . O(4) O 0.2554(2) 0.3097(2) 0.3570(2) 0.0260(6) Uani 1.00 d . . . O(5) O 0.5281(2) 0.8403(2) 0.2318(2) 0.0266(6) Uani 1.00 d . . . O(6) O 0.5820(2) 0.6286(2) 0.1901(2) 0.0297(7) Uani 1.00 d . . . O(7) O 0.4264(2) 0.7139(2) 0.0262(2) 0.0275(6) Uani 1.00 d . . . O(8) O 0.2864(2) 0.8580(2) 0.1689(2) 0.0308(7) Uani 1.00 d . . . N(1) N 0.0860(2) 0.5263(2) 0.3370(2) 0.0217(7) Uani 1.00 d . . . N(2) N 0.2323(2) 0.4951(2) 0.1965(2) 0.0214(7) Uani 1.00 d . . . N(3) N 0.3579(2) 0.6171(2) 0.1951(2) 0.0237(7) Uani 1.00 d . . . N(4) N 0.3722(2) 0.7610(2) 0.3504(2) 0.0231(7) Uani 1.00 d . . . C(1) C -0.0038(3) 0.5457(3) 0.3891(3) 0.0258(9) Uani 1.00 d . . . C(2) C -0.0604(3) 0.6413(3) 0.4323(3) 0.0294(9) Uani 1.00 d . . . C(3) C -0.0238(3) 0.7198(3) 0.4216(3) 0.0278(9) Uani 1.00 d . . . C(4) C 0.0685(3) 0.7015(2) 0.3691(3) 0.0242(8) Uani 1.00 d . . . C(5) C 0.1232(2) 0.6038(2) 0.3300(2) 0.0206(8) Uani 1.00 d . . . C(6) C 0.2208(3) 0.5774(2) 0.2681(2) 0.0214(8) Uani 1.00 d . . . C(7) C 0.2944(3) 0.6316(2) 0.2756(2) 0.0215(8) Uani 1.00 d . . . C(8) C 0.3599(3) 0.5421(3) 0.1185(3) 0.0271(9) Uani 1.00 d . . . C(9) C 0.3034(3) 0.4758(3) 0.1235(3) 0.0246(8) Uani 1.00 d . . . C(10) C 0.3175(2) 0.7007(2) 0.3677(2) 0.0209(8) Uani 1.00 d . . . C(11) C 0.2928(3) 0.6952(3) 0.4669(3) 0.0236(8) Uani 1.00 d . . . C(12) C 0.3251(3) 0.7563(3) 0.5490(3) 0.0281(9) Uani 1.00 d . . . C(13) C 0.3791(3) 0.8201(3) 0.5314(3) 0.0266(9) Uani 1.00 d . . . C(14) C 0.4016(3) 0.8209(2) 0.4301(3) 0.0255(9) Uani 1.00 d . . . C(15) C -0.0712(3) 0.2259(3) 0.2868(3) 0.0314(10) Uani 1.00 d . . . C(16) C -0.0175(3) 0.2774(2) 0.2256(3) 0.0238(8) Uani 1.00 d . . . C(17) C -0.0400(3) 0.2731(3) 0.1201(3) 0.0275(9) Uani 1.00 d . . . C(18) C 0.0041(3) 0.3238(2) 0.0615(3) 0.0236(8) Uani 1.00 d . . . C(19) C -0.0228(3) 0.3143(3) -0.0551(3) 0.0315(10) Uani 1.00 d . . . C(20) C 0.3690(3) 0.1169(3) 0.0614(3) 0.0321(10) Uani 1.00 d . . . C(21) C 0.3274(3) 0.1901(2) 0.1592(3) 0.0265(9) Uani 1.00 d . . . C(22) C 0.3484(3) 0.1569(3) 0.2547(3) 0.0278(9) Uani 1.00 d . . . C(23) C 0.3088(3) 0.2193(2) 0.3450(3) 0.0250(8) Uani 1.00 d . . . C(24) C 0.3265(3) 0.1717(3) 0.4428(3) 0.0285(9) Uani 1.00 d . . . C(25) C 0.6680(3) 0.9121(3) 0.2599(3) 0.0303(9) Uani 1.00 d . . . C(26) C 0.6277(3) 0.8199(2) 0.2293(3) 0.0253(9) Uani 1.00 d . . . C(27) C 0.7028(3) 0.7269(3) 0.2099(3) 0.0258(9) Uani 1.00 d . . . C(28) C 0.6732(3) 0.6388(2) 0.1941(3) 0.0242(8) Uani 1.00 d . . . C(29) C 0.7621(3) 0.5392(3) 0.1843(3) 0.0306(9) Uani 1.00 d . . . C(30) C 0.3976(3) 0.7326(3) -0.1485(3) 0.0321(10) Uani 1.00 d . . . C(31) C 0.3695(3) 0.7674(3) -0.0349(3) 0.0275(9) Uani 1.00 d . . . C(32) C 0.2825(3) 0.8525(3) -0.0129(3) 0.0279(9) Uani 1.00 d . . . C(33) C 0.2474(3) 0.8893(2) 0.0873(3) 0.0255(9) Uani 1.00 d . . . C(34) C 0.1467(3) 0.9791(3) 0.1034(3) 0.0348(10) Uani 1.00 d . . . C(35) C 0.4281(3) 0.4490(3) 0.5141(3) 0.036(1) Uani 1.00 d . . . C(36) C 0.4606(3) 0.4476(3) 0.4156(3) 0.037(1) Uani 1.00 d . . . C(37) C 0.5326(3) 0.4970(3) 0.4011(3) 0.035(1) Uani 1.00 d . . . C(38) C 0.9778(4) -0.0291(3) 0.3963(5) 0.050(1) Uani 1.00 d . . . C(39) C 0.8971(4) 0.0042(3) 0.4664(5) 0.051(1) Uani 1.00 d . . . C(40) C 0.9189(4) 0.0321(3) 0.5689(5) 0.052(1) Uani 1.00 d . . . H(1) H -0.026(3) 0.496(3) 0.394(2) 0.015(8) Uiso 1.00 d . . . H(2) H -0.117(3) 0.646(3) 0.459(3) 0.03(1) Uiso 1.00 d . . . H(3) H -0.068(4) 0.789(3) 0.448(3) 0.05(1) Uiso 1.00 d . . . H(4) H 0.090(3) 0.758(3) 0.357(3) 0.03(1) Uiso 1.00 d . . . H(5) H 0.409(4) 0.536(4) 0.056(4) 0.06(1) Uiso 1.00 d . . . H(6) H 0.313(3) 0.413(3) 0.070(3) 0.024(9) Uiso 1.00 d . . . H(7) H 0.260(3) 0.655(3) 0.482(3) 0.019(9) Uiso 1.00 d . . . H(8) H 0.317(4) 0.752(3) 0.606(4) 0.04(1) Uiso 1.00 d . . . H(9) H 0.397(3) 0.870(3) 0.589(3) 0.025(9) Uiso 1.00 d . . . H(10) H 0.438(3) 0.859(3) 0.418(3) 0.04(1) Uiso 1.00 d . . . H(11) H -0.089(3) 0.237(3) 0.089(3) 0.029(10) Uiso 1.00 d . . . H(12) H 0.385(3) 0.092(3) 0.262(3) 0.030(10) Uiso 1.00 d . . . H(13) H 0.779(4) 0.726(3) 0.211(3) 0.04(1) Uiso 1.00 d . . . H(14) H 0.249(3) 0.889(3) -0.071(3) 0.030(10) Uiso 1.00 d . . . H(15) H 0.376(3) 0.410(3) 0.525(3) 0.03(1) Uiso 1.00 d . . . H(16) H 0.436(3) 0.415(3) 0.362(3) 0.029(10) Uiso 1.00 d . . . H(17) H 0.560(3) 0.498(3) 0.331(3) 0.04(1) Uiso 1.00 d . . . H(18) H 0.963(4) -0.049(4) 0.331(4) 0.06(1) Uiso 1.00 d . . . H(19) H 0.835(4) 0.006(3) 0.441(3) 0.04(1) Uiso 1.00 d . . . H(20) H 0.871(4) 0.052(4) 0.609(4) 0.07(1) Uiso 1.00 d . . . 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 Mn(1) 0.0207(3) 0.0179(3) 0.0248(3) -0.0053(2) 0.0014(2) 0.0019(2) Mn(2) 0.0198(3) 0.0219(3) 0.0257(3) -0.0063(2) -0.0005(2) 0.0059(2) F(1) 0.043(1) 0.057(2) 0.048(1) -0.018(1) 0.017(1) 0.007(1) F(2) 0.063(2) 0.060(2) 0.047(1) -0.047(1) -0.013(1) 0.019(1) F(3) 0.052(1) 0.043(1) 0.047(1) -0.023(1) -0.014(1) 0.025(1) F(4) 0.052(2) 0.081(2) 0.031(1) 0.009(1) 0.002(1) -0.008(1) F(5) 0.040(1) 0.061(2) 0.038(1) -0.029(1) -0.015(1) 0.012(1) F(6) 0.078(2) 0.064(2) 0.045(1) -0.044(1) -0.028(1) 0.031(1) F(7) 0.060(2) 0.041(1) 0.052(2) -0.014(1) 0.032(1) -0.006(1) F(8) 0.068(2) 0.027(1) 0.044(1) 0.003(1) 0.018(1) 0.0005(10) F(9) 0.058(2) 0.054(2) 0.039(1) -0.010(1) 0.003(1) -0.013(1) F(10) 0.025(1) 0.054(1) 0.044(1) -0.0108(10) 0.0030(9) 0.022(1) F(11) 0.029(1) 0.028(1) 0.040(1) 0.0026(8) 0.0005(9) 0.0094(9) F(12) 0.051(1) 0.036(1) 0.028(1) -0.006(1) -0.005(1) 0.0044(9) F(13) 0.070(2) 0.036(1) 0.033(1) -0.025(1) -0.004(1) -0.0034(9) F(14) 0.031(1) 0.040(1) 0.093(2) -0.019(1) 0.008(1) -0.009(1) F(15) 0.058(2) 0.032(1) 0.045(1) -0.020(1) -0.005(1) 0.0122(10) F(16) 0.044(1) 0.031(1) 0.045(1) 0.0033(10) -0.005(1) -0.0064(10) F(17) 0.022(1) 0.037(1) 0.080(2) -0.0014(9) 0.011(1) 0.010(1) F(18) 0.040(1) 0.034(1) 0.043(1) 0.0035(10) 0.000(1) 0.0154(10) F(19) 0.071(2) 0.055(2) 0.041(1) -0.038(1) 0.007(1) -0.012(1) F(20) 0.084(2) 0.041(1) 0.032(1) -0.019(1) 0.006(1) 0.0097(10) F(21) 0.036(1) 0.088(2) 0.034(1) 0.005(1) 0.008(1) 0.000(1) F(22) 0.041(1) 0.034(1) 0.059(2) 0.004(1) -0.007(1) -0.008(1) F(23) 0.038(1) 0.050(1) 0.048(1) 0.009(1) -0.006(1) 0.016(1) F(24) 0.026(1) 0.058(2) 0.066(2) -0.002(1) 0.008(1) 0.014(1) O(1) 0.028(1) 0.029(1) 0.029(1) -0.016(1) 0.000(1) 0.0034(10) O(2) 0.028(1) 0.026(1) 0.028(1) -0.0094(10) 0.0025(10) 0.0053(9) O(3) 0.030(1) 0.024(1) 0.026(1) -0.0031(10) 0.0060(10) 0.0019(9) O(4) 0.026(1) 0.020(1) 0.027(1) -0.0019(9) 0.0011(10) 0.0009(9) O(5) 0.021(1) 0.023(1) 0.035(1) -0.0058(9) 0.0032(10) 0.0027(10) O(6) 0.023(1) 0.024(1) 0.042(1) -0.0055(9) 0.001(1) 0.007(1) O(7) 0.027(1) 0.026(1) 0.028(1) -0.0061(10) -0.0012(10) 0.0065(9) O(8) 0.026(1) 0.034(1) 0.027(1) -0.001(1) 0.001(1) 0.004(1) N(1) 0.017(1) 0.022(1) 0.025(1) -0.005(1) -0.001(1) 0.003(1) N(2) 0.023(1) 0.018(1) 0.023(1) -0.006(1) -0.001(1) 0.0029(10) N(3) 0.024(1) 0.023(1) 0.025(1) -0.007(1) 0.000(1) 0.006(1) N(4) 0.020(1) 0.024(1) 0.025(1) -0.006(1) 0.000(1) 0.005(1) C(1) 0.025(2) 0.024(2) 0.030(2) -0.008(1) 0.004(1) 0.003(1) C(2) 0.021(2) 0.032(2) 0.033(2) -0.005(1) 0.006(1) 0.001(1) C(3) 0.024(2) 0.023(2) 0.033(2) -0.004(1) 0.004(1) -0.001(1) C(4) 0.023(2) 0.021(2) 0.026(2) -0.005(1) -0.001(1) 0.003(1) C(5) 0.019(2) 0.021(2) 0.021(2) -0.005(1) -0.001(1) 0.001(1) C(6) 0.020(2) 0.015(1) 0.027(2) -0.002(1) 0.001(1) 0.006(1) C(7) 0.022(2) 0.019(1) 0.023(2) -0.003(1) -0.001(1) 0.005(1) C(8) 0.029(2) 0.024(2) 0.028(2) -0.006(1) 0.003(1) 0.002(1) C(9) 0.025(2) 0.026(2) 0.022(2) -0.008(1) 0.001(1) 0.000(1) C(10) 0.016(1) 0.019(1) 0.026(2) -0.002(1) -0.001(1) 0.005(1) C(11) 0.020(2) 0.025(2) 0.024(2) -0.006(1) -0.001(1) 0.004(1) C(12) 0.027(2) 0.031(2) 0.024(2) -0.008(1) -0.001(1) 0.002(1) C(13) 0.025(2) 0.029(2) 0.022(2) -0.008(1) -0.002(1) 0.000(1) C(14) 0.025(2) 0.022(2) 0.030(2) -0.009(1) 0.001(1) 0.001(1) C(15) 0.036(2) 0.035(2) 0.030(2) -0.018(2) -0.001(2) 0.008(1) C(16) 0.023(2) 0.018(2) 0.030(2) -0.003(1) 0.005(1) 0.004(1) C(17) 0.026(2) 0.023(2) 0.035(2) -0.009(1) -0.001(1) 0.006(1) C(18) 0.020(2) 0.020(2) 0.028(2) -0.001(1) 0.001(1) 0.004(1) C(19) 0.029(2) 0.034(2) 0.032(2) -0.009(1) -0.008(1) 0.010(1) C(20) 0.039(2) 0.026(2) 0.027(2) -0.004(1) 0.011(2) 0.001(1) C(21) 0.024(2) 0.020(2) 0.033(2) -0.004(1) 0.007(1) 0.001(1) C(22) 0.025(2) 0.021(2) 0.034(2) -0.002(1) 0.005(1) 0.002(1) C(23) 0.019(2) 0.026(2) 0.031(2) -0.007(1) -0.004(1) 0.006(1) C(24) 0.022(2) 0.027(2) 0.032(2) -0.002(1) -0.002(1) 0.005(1) C(25) 0.029(2) 0.026(2) 0.037(2) -0.012(1) 0.003(2) 0.001(1) C(26) 0.029(2) 0.023(2) 0.025(2) -0.010(1) 0.002(1) 0.001(1) C(27) 0.022(2) 0.026(2) 0.030(2) -0.009(1) 0.000(1) 0.003(1) C(28) 0.023(2) 0.025(2) 0.023(2) -0.004(1) 0.000(1) 0.004(1) C(29) 0.024(2) 0.028(2) 0.038(2) -0.006(1) 0.001(1) 0.006(1) C(30) 0.032(2) 0.035(2) 0.029(2) -0.010(2) -0.003(1) 0.003(1) C(31) 0.027(2) 0.032(2) 0.025(2) -0.012(1) -0.003(1) 0.002(1) C(32) 0.026(2) 0.031(2) 0.026(2) -0.007(1) -0.001(1) 0.005(1) C(33) 0.022(2) 0.025(2) 0.029(2) -0.007(1) -0.004(1) 0.004(1) C(34) 0.024(2) 0.034(2) 0.039(2) 0.001(1) -0.005(2) 0.004(2) C(35) 0.031(2) 0.027(2) 0.048(2) -0.002(1) 0.007(2) 0.009(2) C(36) 0.036(2) 0.025(2) 0.041(2) 0.000(2) -0.008(2) -0.001(2) C(37) 0.037(2) 0.030(2) 0.032(2) 0.004(2) 0.007(2) 0.007(1) C(38) 0.048(3) 0.027(2) 0.078(4) -0.013(2) -0.016(3) 0.017(2) C(39) 0.035(2) 0.027(2) 0.093(4) -0.010(2) -0.021(3) 0.020(2) C(40) 0.042(3) 0.025(2) 0.092(4) -0.008(2) 0.002(3) 0.020(2) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn(1) O(1) 2.106(2) . . yes Mn(1) O(2) 2.163(2) . . yes Mn(1) O(3) 2.121(2) . . yes Mn(1) O(4) 2.197(2) . . yes Mn(1) N(1) 2.227(3) . . yes Mn(1) N(2) 2.280(3) . . yes Mn(2) O(5) 2.121(2) . . yes Mn(2) O(6) 2.155(2) . . yes Mn(2) O(7) 2.135(2) . . yes Mn(2) O(8) 2.151(2) . . yes Mn(2) N(3) 2.284(3) . . yes Mn(2) N(4) 2.242(3) . . yes F(1) C(15) 1.347(4) . . yes F(2) C(15) 1.334(4) . . yes F(3) C(15) 1.334(4) . . yes F(4) C(19) 1.323(4) . . yes F(5) C(19) 1.345(4) . . yes F(6) C(19) 1.314(4) . . yes F(7) C(20) 1.336(4) . . yes F(8) C(20) 1.321(4) . . yes F(9) C(20) 1.345(5) . . yes F(10) C(24) 1.339(4) . . yes F(11) C(24) 1.336(4) . . yes F(12) C(24) 1.332(4) . . yes F(13) C(25) 1.337(4) . . yes F(14) C(25) 1.320(4) . . yes F(15) C(25) 1.332(4) . . yes F(16) C(29) 1.335(4) . . yes F(17) C(29) 1.321(4) . . yes F(18) C(29) 1.332(4) . . yes F(19) C(30) 1.321(4) . . yes F(20) C(30) 1.347(4) . . yes F(21) C(30) 1.313(4) . . yes F(22) C(34) 1.331(4) . . yes F(23) C(34) 1.321(4) . . yes F(24) C(34) 1.324(5) . . yes O(1) C(16) 1.255(4) . . yes O(2) C(18) 1.241(4) . . yes O(3) C(21) 1.251(4) . . yes O(4) C(23) 1.255(4) . . yes O(5) C(26) 1.259(4) . . yes O(6) C(28) 1.248(4) . . yes O(7) C(31) 1.252(4) . . yes O(8) C(33) 1.249(4) . . yes N(1) C(1) 1.346(4) . . yes N(1) C(5) 1.351(4) . . yes N(2) C(6) 1.344(4) . . yes N(2) C(9) 1.331(4) . . yes N(3) C(7) 1.350(4) . . yes N(3) C(8) 1.327(4) . . yes N(4) C(10) 1.331(4) . . yes N(4) C(14) 1.339(4) . . yes C(1) C(2) 1.383(5) . . yes C(2) C(3) 1.372(5) . . yes C(3) C(4) 1.380(5) . . yes C(4) C(5) 1.386(4) . . yes C(5) C(6) 1.492(4) . . yes C(6) C(7) 1.396(4) . . yes C(7) C(10) 1.491(4) . . yes C(8) C(9) 1.375(5) . . yes C(10) C(11) 1.392(5) . . yes C(11) C(12) 1.385(5) . . yes C(12) C(13) 1.365(5) . . yes C(13) C(14) 1.391(5) . . yes C(15) C(16) 1.513(5) . . yes C(16) C(17) 1.392(5) . . yes C(17) C(18) 1.402(5) . . yes C(18) C(19) 1.540(5) . . yes C(20) C(21) 1.528(4) . . yes C(21) C(22) 1.398(5) . . yes C(22) C(23) 1.386(5) . . yes C(23) C(24) 1.528(5) . . yes C(25) C(26) 1.534(4) . . yes C(26) C(27) 1.389(5) . . yes C(27) C(28) 1.396(5) . . yes C(28) C(29) 1.537(5) . . yes C(30) C(31) 1.527(5) . . yes C(31) C(32) 1.400(5) . . yes C(32) C(33) 1.391(5) . . yes C(33) C(34) 1.539(5) . . yes C(35) C(36) 1.392(6) . . yes C(35) C(37) 1.395(6) . 2_666 yes C(36) C(37) 1.380(6) . . yes C(38) C(39) 1.380(8) . . yes C(38) C(40) 1.392(7) . 2_756 yes C(39) C(40) 1.372(8) . . 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) Mn(1) O(2) 82.21(9) . 1_555 1_555 yes O(1) Mn(1) O(3) 113.42(10) . 1_555 1_555 yes O(1) Mn(1) O(4) 84.00(9) . 1_555 1_555 yes O(1) Mn(1) N(1) 90.82(10) . 1_555 1_555 yes O(1) Mn(1) N(2) 160.66(10) . 1_555 1_555 yes O(2) Mn(1) O(3) 82.10(9) . 1_555 1_555 yes O(2) Mn(1) O(4) 151.88(9) . 1_555 1_555 yes O(2) Mn(1) N(1) 109.74(9) . 1_555 1_555 yes O(2) Mn(1) N(2) 94.19(9) . 1_555 1_555 yes O(3) Mn(1) O(4) 81.11(9) . 1_555 1_555 yes O(3) Mn(1) N(1) 154.64(10) . 1_555 1_555 yes O(3) Mn(1) N(2) 84.67(9) . 1_555 1_555 yes O(4) Mn(1) N(1) 94.81(9) . 1_555 1_555 yes O(4) Mn(1) N(2) 106.48(9) . 1_555 1_555 yes N(1) Mn(1) N(2) 72.43(10) . 1_555 1_555 yes O(5) Mn(2) O(6) 83.10(9) . 1_555 1_555 yes O(5) Mn(2) O(7) 105.68(9) . 1_555 1_555 yes O(5) Mn(2) O(8) 95.99(9) . 1_555 1_555 yes O(5) Mn(2) N(3) 160.36(10) . 1_555 1_555 yes O(5) Mn(2) N(4) 95.40(10) . 1_555 1_555 yes O(6) Mn(2) O(7) 89.23(9) . 1_555 1_555 yes O(6) Mn(2) O(8) 171.53(10) . 1_555 1_555 yes O(6) Mn(2) N(3) 85.43(10) . 1_555 1_555 yes O(6) Mn(2) N(4) 104.17(10) . 1_555 1_555 yes O(7) Mn(2) O(8) 82.90(9) . 1_555 1_555 yes O(7) Mn(2) N(3) 90.02(10) . 1_555 1_555 yes O(7) Mn(2) N(4) 156.31(10) . 1_555 1_555 yes O(8) Mn(2) N(3) 97.64(10) . 1_555 1_555 yes O(8) Mn(2) N(4) 84.29(9) . 1_555 1_555 yes N(3) Mn(2) N(4) 72.04(10) . 1_555 1_555 yes Mn(1) O(1) C(16) 128.9(2) . 1_555 1_555 yes Mn(1) O(2) C(18) 127.1(2) . 1_555 1_555 yes Mn(1) O(3) C(21) 126.9(2) . 1_555 1_555 yes Mn(1) O(4) C(23) 123.8(2) . 1_555 1_555 yes Mn(2) O(5) C(26) 128.7(2) . 1_555 1_555 yes Mn(2) O(6) C(28) 128.1(2) . 1_555 1_555 yes Mn(2) O(7) C(31) 128.4(2) . 1_555 1_555 yes Mn(2) O(8) C(33) 128.6(2) . 1_555 1_555 yes Mn(1) N(1) C(1) 123.0(2) . 1_555 1_555 yes Mn(1) N(1) C(5) 117.7(2) . 1_555 1_555 yes C(1) N(1) C(5) 118.0(3) . 1_555 1_555 yes Mn(1) N(2) C(6) 114.9(2) . 1_555 1_555 yes Mn(1) N(2) C(9) 124.5(2) . 1_555 1_555 yes C(6) N(2) C(9) 118.9(3) . 1_555 1_555 yes Mn(2) N(3) C(7) 115.0(2) . 1_555 1_555 yes Mn(2) N(3) C(8) 124.9(2) . 1_555 1_555 yes C(7) N(3) C(8) 119.2(3) . 1_555 1_555 yes Mn(2) N(4) C(10) 118.1(2) . 1_555 1_555 yes Mn(2) N(4) C(14) 121.9(2) . 1_555 1_555 yes C(10) N(4) C(14) 119.4(3) . 1_555 1_555 yes N(1) C(1) C(2) 122.7(3) . 1_555 1_555 yes C(1) C(2) C(3) 118.7(3) . 1_555 1_555 yes C(2) C(3) C(4) 119.5(3) . 1_555 1_555 yes C(3) C(4) C(5) 119.0(3) . 1_555 1_555 yes N(1) C(5) C(4) 121.9(3) . 1_555 1_555 yes N(1) C(5) C(6) 115.1(3) . 1_555 1_555 yes C(4) C(5) C(6) 122.7(3) . 1_555 1_555 yes N(2) C(6) C(5) 113.8(3) . 1_555 1_555 yes N(2) C(6) C(7) 119.8(3) . 1_555 1_555 yes C(5) C(6) C(7) 126.4(3) . 1_555 1_555 yes N(3) C(7) C(6) 118.6(3) . 1_555 1_555 yes N(3) C(7) C(10) 114.4(3) . 1_555 1_555 yes C(6) C(7) C(10) 126.9(3) . 1_555 1_555 yes N(3) C(8) C(9) 120.7(3) . 1_555 1_555 yes N(2) C(9) C(8) 120.3(3) . 1_555 1_555 yes N(4) C(10) C(7) 115.9(3) . 1_555 1_555 yes N(4) C(10) C(11) 121.9(3) . 1_555 1_555 yes C(7) C(10) C(11) 121.9(3) . 1_555 1_555 yes C(10) C(11) C(12) 118.2(3) . 1_555 1_555 yes C(11) C(12) C(13) 120.1(4) . 1_555 1_555 yes C(12) C(13) C(14) 118.5(3) . 1_555 1_555 yes N(4) C(14) C(13) 121.9(3) . 1_555 1_555 yes F(1) C(15) F(2) 107.4(3) . 1_555 1_555 yes F(1) C(15) F(3) 106.2(3) . 1_555 1_555 yes F(1) C(15) C(16) 109.8(3) . 1_555 1_555 yes F(2) C(15) F(3) 107.2(3) . 1_555 1_555 yes F(2) C(15) C(16) 114.8(3) . 1_555 1_555 yes F(3) C(15) C(16) 111.1(3) . 1_555 1_555 yes O(1) C(16) C(15) 112.8(3) . 1_555 1_555 yes O(1) C(16) C(17) 128.4(3) . 1_555 1_555 yes C(15) C(16) C(17) 118.8(3) . 1_555 1_555 yes C(16) C(17) C(18) 120.6(3) . 1_555 1_555 yes O(2) C(18) C(17) 128.5(3) . 1_555 1_555 yes O(2) C(18) C(19) 113.7(3) . 1_555 1_555 yes C(17) C(18) C(19) 117.8(3) . 1_555 1_555 yes F(4) C(19) F(5) 106.6(3) . 1_555 1_555 yes F(4) C(19) F(6) 108.1(3) . 1_555 1_555 yes F(4) C(19) C(18) 110.2(3) . 1_555 1_555 yes F(5) C(19) F(6) 106.3(3) . 1_555 1_555 yes F(5) C(19) C(18) 112.9(3) . 1_555 1_555 yes F(6) C(19) C(18) 112.4(3) . 1_555 1_555 yes F(7) C(20) F(8) 109.5(3) . 1_555 1_555 yes F(7) C(20) F(9) 106.2(3) . 1_555 1_555 yes F(7) C(20) C(21) 110.5(3) . 1_555 1_555 yes F(8) C(20) F(9) 106.8(3) . 1_555 1_555 yes F(8) C(20) C(21) 113.8(3) . 1_555 1_555 yes F(9) C(20) C(21) 109.8(3) . 1_555 1_555 yes O(3) C(21) C(20) 113.2(3) . 1_555 1_555 yes O(3) C(21) C(22) 127.6(3) . 1_555 1_555 yes C(20) C(21) C(22) 119.2(3) . 1_555 1_555 yes C(21) C(22) C(23) 121.3(3) . 1_555 1_555 yes O(4) C(23) C(22) 128.6(3) . 1_555 1_555 yes O(4) C(23) C(24) 114.7(3) . 1_555 1_555 yes C(22) C(23) C(24) 116.6(3) . 1_555 1_555 yes F(10) C(24) F(11) 106.9(3) . 1_555 1_555 yes F(10) C(24) F(12) 106.8(3) . 1_555 1_555 yes F(10) C(24) C(23) 109.7(3) . 1_555 1_555 yes F(11) C(24) F(12) 107.1(3) . 1_555 1_555 yes F(11) C(24) C(23) 114.0(3) . 1_555 1_555 yes F(12) C(24) C(23) 112.0(3) . 1_555 1_555 yes F(13) C(25) F(14) 107.9(3) . 1_555 1_555 yes F(13) C(25) F(15) 106.2(3) . 1_555 1_555 yes F(13) C(25) C(26) 109.4(3) . 1_555 1_555 yes F(14) C(25) F(15) 107.3(3) . 1_555 1_555 yes F(14) C(25) C(26) 114.0(3) . 1_555 1_555 yes F(15) C(25) C(26) 111.6(3) . 1_555 1_555 yes O(5) C(26) C(25) 113.2(3) . 1_555 1_555 yes O(5) C(26) C(27) 128.8(3) . 1_555 1_555 yes C(25) C(26) C(27) 117.9(3) . 1_555 1_555 yes C(26) C(27) C(28) 121.3(3) . 1_555 1_555 yes O(6) C(28) C(27) 128.6(3) . 1_555 1_555 yes O(6) C(28) C(29) 113.5(3) . 1_555 1_555 yes C(27) C(28) C(29) 117.8(3) . 1_555 1_555 yes F(16) C(29) F(17) 107.6(3) . 1_555 1_555 yes F(16) C(29) F(18) 106.6(3) . 1_555 1_555 yes F(16) C(29) C(28) 111.0(3) . 1_555 1_555 yes F(17) C(29) F(18) 106.9(3) . 1_555 1_555 yes F(17) C(29) C(28) 114.0(3) . 1_555 1_555 yes F(18) C(29) C(28) 110.5(3) . 1_555 1_555 yes F(19) C(30) F(20) 105.5(3) . 1_555 1_555 yes F(19) C(30) F(21) 108.6(3) . 1_555 1_555 yes F(19) C(30) C(31) 111.2(3) . 1_555 1_555 yes F(20) C(30) F(21) 105.6(3) . 1_555 1_555 yes F(20) C(30) C(31) 113.0(3) . 1_555 1_555 yes F(21) C(30) C(31) 112.5(3) . 1_555 1_555 yes O(7) C(31) C(30) 115.0(3) . 1_555 1_555 yes O(7) C(31) C(32) 128.5(3) . 1_555 1_555 yes C(30) C(31) C(32) 116.4(3) . 1_555 1_555 yes C(31) C(32) C(33) 121.6(3) . 1_555 1_555 yes O(8) C(33) C(32) 128.3(3) . 1_555 1_555 yes O(8) C(33) C(34) 113.7(3) . 1_555 1_555 yes C(32) C(33) C(34) 118.0(3) . 1_555 1_555 yes F(22) C(34) F(23) 107.0(3) . 1_555 1_555 yes F(22) C(34) F(24) 107.7(3) . 1_555 1_555 yes F(22) C(34) C(33) 110.4(3) . 1_555 1_555 yes F(23) C(34) F(24) 107.6(3) . 1_555 1_555 yes F(23) C(34) C(33) 114.1(3) . 1_555 1_555 yes F(24) C(34) C(33) 109.9(3) . 1_555 1_555 yes C(36) C(35) C(37) 119.3(4) . 1_555 2_666 yes C(35) C(36) C(37) 120.9(4) . 1_555 1_555 yes C(35) C(37) C(36) 119.7(4) . 2_666 1_555 yes C(39) C(38) C(40) 119.0(5) . 1_555 2_756 yes C(38) C(39) C(40) 120.3(4) . 1_555 1_555 yes C(38) C(40) C(39) 120.7(5) . 2_756 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 Mn(1) O(1) C(16) C(15) 167.8(2) 1_555 1_555 1_555 1_555 yes Mn(1) O(1) C(16) C(17) -14.0(5) 1_555 1_555 1_555 1_555 yes Mn(1) O(2) C(18) C(17) 16.6(5) 1_555 1_555 1_555 1_555 yes Mn(1) O(2) C(18) C(19) -163.1(2) 1_555 1_555 1_555 1_555 yes Mn(1) O(3) C(21) C(20) 154.5(2) 1_555 1_555 1_555 1_555 yes Mn(1) O(3) C(21) C(22) -24.3(5) 1_555 1_555 1_555 1_555 yes Mn(1) O(4) C(23) C(22) 25.2(5) 1_555 1_555 1_555 1_555 yes Mn(1) O(4) C(23) C(24) -151.1(2) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(1) C(2) -164.2(3) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(5) C(4) 163.1(2) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(5) C(6) -11.0(3) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(6) C(5) -27.5(3) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(6) C(7) 155.2(2) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(9) C(8) -167.9(2) 1_555 1_555 1_555 1_555 yes Mn(2) O(5) C(26) C(25) 177.1(2) 1_555 1_555 1_555 1_555 yes Mn(2) O(5) C(26) C(27) -7.7(5) 1_555 1_555 1_555 1_555 yes Mn(2) O(6) C(28) C(27) 6.6(5) 1_555 1_555 1_555 1_555 yes Mn(2) O(6) C(28) C(29) -176.0(2) 1_555 1_555 1_555 1_555 yes Mn(2) O(7) C(31) C(30) 170.7(2) 1_555 1_555 1_555 1_555 yes Mn(2) O(7) C(31) C(32) -11.3(5) 1_555 1_555 1_555 1_555 yes Mn(2) O(8) C(33) C(32) 6.1(5) 1_555 1_555 1_555 1_555 yes Mn(2) O(8) C(33) C(34) -175.0(2) 1_555 1_555 1_555 1_555 yes Mn(2) N(3) C(7) C(6) 159.8(2) 1_555 1_555 1_555 1_555 yes Mn(2) N(3) C(7) C(10) -24.4(3) 1_555 1_555 1_555 1_555 yes Mn(2) N(3) C(8) C(9) -172.8(2) 1_555 1_555 1_555 1_555 yes Mn(2) N(4) C(10) C(7) -4.5(3) 1_555 1_555 1_555 1_555 yes Mn(2) N(4) C(10) C(11) 169.3(2) 1_555 1_555 1_555 1_555 yes Mn(2) N(4) C(14) C(13) -169.4(3) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) O(1) 66.8(4) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) C(17) -111.6(4) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) O(1) -172.1(3) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) C(17) 9.5(5) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) O(1) -50.3(4) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) C(17) 131.3(3) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) O(2) 87.4(4) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) C(17) -92.2(4) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) O(2) -153.6(3) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) C(17) 26.8(4) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) O(2) -33.3(4) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) C(17) 147.0(3) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) O(3) 61.2(4) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) C(22) -119.9(4) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) O(3) -175.1(3) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) C(22) 3.8(5) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) O(3) -55.6(4) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) C(22) 123.4(4) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) O(4) 81.8(4) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) C(22) -94.9(4) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) O(4) -158.3(3) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) C(22) 25.0(4) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) O(4) -36.6(4) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) C(22) 146.7(3) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) O(5) 68.1(4) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) C(27) -107.7(4) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) O(5) -171.0(3) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) C(27) 13.3(5) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) O(5) -49.2(4) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) C(27) 135.0(3) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) O(6) 48.8(4) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) C(27) -133.5(3) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) O(6) 170.5(3) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) C(27) -11.9(5) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) O(6) -69.1(4) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) C(27) 108.5(4) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) O(7) 92.8(4) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) C(32) -85.4(4) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) O(7) -148.7(3) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) C(32) 33.1(5) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) O(7) -29.2(5) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) C(32) 152.6(3) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) O(8) 55.8(4) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) C(32) -125.2(4) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) O(8) 176.2(3) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) C(32) -4.8(5) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) O(8) -62.9(4) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) C(32) 116.1(4) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) O(2) C(18) -21.0(3) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) O(3) C(21) -47.8(3) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) O(4) C(23) 83.4(3) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(1) C(1) -6.1(3) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(1) C(5) -172.4(2) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(2) C(6) 47.7(4) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(2) C(9) -147.3(3) 1_555 1_555 1_555 1_555 yes O(1) C(16) C(17) C(18) -1.2(6) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) O(1) C(16) 19.9(3) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) O(3) C(21) -125.7(3) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) O(4) C(23) 22.5(4) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(1) C(1) 75.9(3) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(1) C(5) -90.4(2) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(2) C(6) 126.0(2) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(2) C(9) -68.9(3) 1_555 1_555 1_555 1_555 yes O(2) C(18) C(17) C(16) -0.6(6) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) O(1) C(16) -58.0(3) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) O(2) C(18) 94.1(3) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) O(4) C(23) -31.5(3) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) N(1) C(1) -169.5(2) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) N(1) C(5) 24.2(4) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) N(2) C(6) -152.3(2) 1_555 1_555 1_555 1_555 yes O(3) Mn(1) N(2) C(9) 12.7(3) 1_555 1_555 1_555 1_555 yes O(3) C(21) C(22) C(23) 1.3(6) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) O(1) C(16) -135.6(3) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) O(2) C(18) 40.3(4) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) O(3) C(21) 31.6(3) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) N(1) C(1) -90.2(3) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) N(1) C(5) 103.6(2) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) N(2) C(6) -73.3(2) 1_555 1_555 1_555 1_555 yes O(4) Mn(1) N(2) C(9) 91.8(3) 1_555 1_555 1_555 1_555 yes O(4) C(23) C(22) C(21) -2.8(6) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) O(6) C(28) -11.3(3) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) O(7) C(31) -80.7(3) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) O(8) C(33) 93.9(3) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) N(3) C(7) 68.7(4) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) N(3) C(8) -122.1(3) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) N(4) C(10) -170.5(2) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) N(4) C(14) 0.8(3) 1_555 1_555 1_555 1_555 yes O(5) C(26) C(27) C(28) -3.0(6) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) O(5) C(26) 11.8(3) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) O(7) C(31) -163.3(3) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) O(8) C(33) 10.5(8) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) N(3) C(7) 123.1(2) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) N(3) C(8) -67.7(3) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) N(4) C(10) -86.3(2) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) N(4) C(14) 85.0(3) 1_555 1_555 1_555 1_555 yes O(6) C(28) C(27) C(26) 3.5(6) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) O(5) C(26) -75.4(3) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) O(6) C(28) 94.5(3) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) O(8) C(33) -11.2(3) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) N(3) C(7) -147.7(2) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) N(3) C(8) 21.5(3) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) N(4) C(10) 36.5(4) 1_555 1_555 1_555 1_555 yes O(7) Mn(2) N(4) C(14) -152.2(3) 1_555 1_555 1_555 1_555 yes O(7) C(31) C(32) C(33) 0.0(6) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) O(5) C(26) -159.7(3) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) O(6) C(28) 73.0(7) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) O(7) C(31) 13.6(3) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) N(3) C(7) -64.8(2) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) N(3) C(8) 104.3(3) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) N(4) C(10) 94.0(2) 1_555 1_555 1_555 1_555 yes O(8) Mn(2) N(4) C(14) -94.7(3) 1_555 1_555 1_555 1_555 yes O(8) C(33) C(32) C(31) 2.8(6) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) O(1) C(16) 129.7(3) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) O(2) C(18) -109.0(3) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) O(3) C(21) 114.1(3) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) O(4) C(23) 173.7(3) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(2) C(6) 16.6(2) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(2) C(9) -178.3(3) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(3) 0.1(6) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(4) C(3) 3.5(5) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) N(2) 25.7(4) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) C(7) -157.2(3) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) O(1) C(16) 100.2(4) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) O(2) C(18) 178.1(3) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) O(3) C(21) 139.3(3) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) O(4) C(23) -113.2(3) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(1) C(1) 164.0(3) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(1) C(5) -2.2(2) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(5) C(4) -148.2(3) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) N(3) 17.7(4) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) C(10) -157.5(3) 1_555 1_555 1_555 1_555 yes N(2) C(9) C(8) N(3) 11.2(5) 1_555 1_555 1_555 1_555 yes N(3) Mn(2) O(5) C(26) 66.6(4) 1_555 1_555 1_555 1_555 yes N(3) Mn(2) O(6) C(28) -175.4(3) 1_555 1_555 1_555 1_555 yes N(3) Mn(2) O(7) C(31) 111.3(3) 1_555 1_555 1_555 1_555 yes N(3) Mn(2) O(8) C(33) -100.3(3) 1_555 1_555 1_555 1_555 yes N(3) Mn(2) N(4) C(10) -5.9(2) 1_555 1_555 1_555 1_555 yes N(3) Mn(2) N(4) C(14) 165.4(3) 1_555 1_555 1_555 1_555 yes N(3) C(7) C(6) C(5) -159.2(3) 1_555 1_555 1_555 1_555 yes N(3) C(7) C(10) N(4) 19.4(4) 1_555 1_555 1_555 1_555 yes N(3) C(7) C(10) C(11) -154.3(3) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) O(5) C(26) 115.5(3) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) O(6) C(28) -105.2(3) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) O(7) C(31) 71.4(4) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) O(8) C(33) -171.3(3) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) N(3) C(7) 16.6(2) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) N(3) C(8) -174.2(3) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(7) C(6) -165.2(3) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(11) C(12) 1.2(5) 1_555 1_555 1_555 1_555 yes N(4) C(14) C(13) C(12) -0.3(5) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(4) -3.9(5) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(6) -177.9(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -0.5(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(5) 2.0(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -1.2(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 177.1(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 28.8(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(2) C(9) 166.5(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(10) 25.6(5) 1_555 1_555 1_555 1_555 yes C(6) N(2) C(9) C(8) -3.4(5) 1_555 1_555 1_555 1_555 yes C(6) C(7) N(3) C(8) -10.0(5) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(10) C(11) 21.1(5) 1_555 1_555 1_555 1_555 yes C(7) N(3) C(8) C(9) -4.1(5) 1_555 1_555 1_555 1_555 yes C(7) C(6) N(2) C(9) -10.8(4) 1_555 1_555 1_555 1_555 yes C(7) C(10) N(4) C(14) -176.0(3) 1_555 1_555 1_555 1_555 yes C(7) C(10) C(11) C(12) 174.6(3) 1_555 1_555 1_555 1_555 yes C(8) N(3) C(7) C(10) 165.8(3) 1_555 1_555 1_555 1_555 yes C(10) N(4) C(14) C(13) 1.8(5) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) 0.3(5) 1_555 1_555 1_555 1_555 yes C(11) C(10) N(4) C(14) -2.3(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -0.8(5) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 177.0(3) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 179.0(3) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) -177.4(3) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 173.4(3) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) 172.0(3) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) -173.8(3) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) 177.9(3) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) -176.0(3) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) F(18) 3.125(3) . 1_455 ? F(1) C(12) 3.168(4) . 2_566 ? F(1) F(19) 3.192(4) . 2_565 ? F(1) C(11) 3.194(4) . 2_566 ? F(1) C(3) 3.546(4) . 2_566 ? F(2) F(19) 3.117(4) . 2_565 ? F(2) F(20) 3.250(4) . 2_565 ? F(2) C(32) 3.424(4) . 2_565 ? F(2) F(24) 3.443(4) . 1_545 ? F(3) C(38) 3.101(5) . 1_455 ? F(3) C(40) 3.113(5) . 2_656 ? F(3) F(22) 3.181(4) . 1_545 ? F(3) C(3) 3.226(4) . 2_566 ? F(4) F(14) 3.046(4) . 2_665 ? F(4) F(24) 3.488(4) . 2_565 ? F(5) C(6) 3.298(4) . 2_565 ? F(5) F(24) 3.355(4) . 2_565 ? F(5) F(16) 3.378(3) . 1_455 ? F(5) N(3) 3.393(4) . 2_565 ? F(5) C(8) 3.404(4) . 2_565 ? F(5) C(7) 3.432(4) . 2_565 ? F(5) N(2) 3.474(4) . 2_565 ? F(5) C(33) 3.531(4) . 2_565 ? F(5) C(9) 3.547(4) . 2_565 ? F(5) O(8) 3.572(3) . 2_565 ? F(6) F(17) 2.929(4) . 2_665 ? F(6) N(2) 3.041(4) . 2_565 ? F(6) O(2) 3.122(4) . 2_565 ? F(6) C(5) 3.286(4) . 2_565 ? F(6) C(6) 3.288(4) . 2_565 ? F(6) N(1) 3.549(4) . 2_565 ? F(6) C(9) 3.574(4) . 2_565 ? F(7) F(8) 2.796(3) . 2_655 ? F(7) F(21) 3.074(4) . 2_665 ? F(7) C(31) 3.119(4) . 2_665 ? F(7) O(7) 3.168(4) . 2_665 ? F(7) C(26) 3.309(4) . 2_665 ? F(7) O(5) 3.340(4) . 2_665 ? F(7) F(15) 3.342(3) . 2_665 ? F(7) C(30) 3.377(4) . 2_665 ? F(7) F(20) 3.475(4) . 2_665 ? F(8) F(8) 2.956(5) . 2_655 ? F(8) F(15) 2.974(4) . 1_545 ? F(8) C(33) 3.379(4) . 1_545 ? F(8) C(20) 3.387(4) . 2_655 ? F(8) C(32) 3.434(4) . 1_545 ? F(8) O(5) 3.497(3) . 1_545 ? F(8) F(22) 3.503(4) . 1_545 ? F(9) F(15) 2.988(3) . 2_665 ? F(9) F(23) 3.112(4) . 1_545 ? F(9) F(14) 3.161(4) . 2_665 ? F(9) F(22) 3.278(4) . 1_545 ? F(9) C(25) 3.384(5) . 2_665 ? F(9) C(34) 3.538(5) . 1_545 ? F(10) F(13) 2.980(3) . 2_666 ? F(10) C(3) 3.277(4) . 2_566 ? F(10) C(2) 3.415(4) . 2_566 ? F(10) C(39) 3.470(5) . 2_656 ? F(11) F(13) 2.997(3) . 2_666 ? F(11) C(14) 3.337(4) . 2_666 ? F(11) F(13) 3.352(3) . 1_545 ? F(11) C(13) 3.357(4) . 2_666 ? F(11) F(11) 3.454(4) . 2_656 ? F(12) F(13) 3.188(3) . 2_666 ? F(12) C(14) 3.284(4) . 2_666 ? F(12) C(26) 3.408(4) . 2_666 ? F(12) C(27) 3.483(4) . 2_666 ? F(12) C(35) 3.589(5) . . ? F(13) C(13) 3.274(4) . 2_676 ? F(13) C(24) 3.289(4) . 2_666 ? F(14) C(38) 3.584(5) . 1_565 ? F(15) F(20) 2.967(3) . 2_675 ? F(16) F(19) 3.096(4) . 2_665 ? F(16) C(8) 3.130(4) . 2_665 ? F(16) C(9) 3.171(4) . 2_665 ? F(16) C(17) 3.413(4) . 1_655 ? F(16) C(18) 3.499(4) . 1_655 ? F(17) O(2) 3.175(3) . 1_655 ? F(17) C(1) 3.259(4) . 1_655 ? F(17) C(18) 3.336(4) . 1_655 ? F(17) N(1) 3.535(4) . 1_655 ? F(18) F(19) 3.148(3) . 2_665 ? F(18) C(1) 3.492(4) . 1_655 ? F(18) C(16) 3.522(4) . 1_655 ? F(19) C(37) 3.463(4) . 2_665 ? F(20) C(12) 3.290(4) . 1_554 ? F(20) C(13) 3.537(4) . 1_554 ? F(21) C(9) 2.978(4) . 2_665 ? F(21) O(3) 3.180(4) . 2_665 ? F(21) C(21) 3.293(5) . 2_665 ? F(21) C(8) 3.320(4) . 2_665 ? F(21) C(36) 3.538(5) . 2_665 ? F(22) C(22) 3.202(4) . 1_565 ? F(22) C(21) 3.307(4) . 1_565 ? F(22) C(16) 3.374(4) . 1_565 ? F(22) C(20) 3.544(5) . 1_565 ? F(23) F(24) 3.012(4) . 2_575 ? F(23) F(23) 3.023(5) . 2_575 ? C(1) C(1) 3.381(7) . 2_566 ? C(7) C(36) 3.561(5) . . ? C(10) C(37) 3.458(5) . . ? C(11) C(36) 3.530(5) . . ? C(11) C(35) 3.559(5) . . ? C(11) C(37) 3.594(5) . . ? C(12) C(36) 3.460(5) . 2_666 ? #------------------------------------------------------------------------------ #===END data_DPPZ-Co_ _database_code_CSD 180724 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C34 H14 Co2 F24 N4 O8 ' _chemical_formula_moiety 'C34 H14 Co2 F24 N4 O8 ' _chemical_formula_weight 1180.33 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 13.1827(4) _cell_length_b 13.0002(4) _cell_length_c 24.7946(8) _cell_angle_alpha 90 _cell_angle_beta 98.895(1) _cell_angle_gamma 90 _cell_volume 4198.1(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 26389 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 100.0 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.867 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.952 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.642 _exptl_absorpt_correction_T_max 0.826 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 33042 _diffrn_reflns_av_R_equivalents 0.050 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9907 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9907 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 31 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9518 _reflns_number_gt 6803 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0544 _refine_ls_wR_factor_ref 0.1550 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9518 _refine_ls_number_parameters 706 _refine_ls_goodness_of_fit_ref 1.450 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0003 _refine_diff_density_max 2.05 _refine_diff_density_min -0.87 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0017(4) _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) ; 'F' 'F' 0.017 0.010 ;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 0.12502(4) 0.00155(4) 0.12155(2) 0.0165(1) Uani 1.00 d . . . Co(2) Co 0.25783(4) -0.38126(4) -0.04738(2) 0.0183(1) Uani 1.00 d . . . F(1) F 0.1852(3) 0.3137(5) 0.2437(2) 0.141(2) Uani 1.00 d . . . F(2) F 0.0321(2) 0.3441(2) 0.2090(1) 0.0501(9) Uani 1.00 d . . . F(3) F 0.0640(3) 0.2167(3) 0.2611(1) 0.070(1) Uani 1.00 d . . . F(4) F 0.1040(2) 0.2475(2) -0.0171(1) 0.0424(8) Uani 1.00 d . . . F(5) F 0.1443(3) 0.3770(2) 0.0355(1) 0.0521(9) Uani 1.00 d . . . F(6) F 0.2599(2) 0.2707(2) 0.0200(1) 0.0419(8) Uani 1.00 d . . . F(7) F -0.2421(2) -0.1010(3) 0.0621(2) 0.076(1) Uani 1.00 d . . . F(8) F -0.2724(2) -0.0301(3) 0.1343(1) 0.0531(9) Uani 1.00 d . . . F(9) F -0.2242(2) 0.0619(2) 0.0724(1) 0.0501(9) Uani 1.00 d . . . F(10) F 0.0644(4) -0.1730(3) 0.2832(1) 0.101(1) Uani 1.00 d . . . F(11) F -0.0440(3) -0.2775(3) 0.2378(1) 0.074(1) Uani 1.00 d . . . F(12) F 0.1094(3) -0.2856(3) 0.2325(2) 0.083(1) Uani 1.00 d . . . F(13) F 0.4339(2) -0.6718(2) -0.0912(1) 0.0407(7) Uani 1.00 d . . . F(14) F 0.3101(2) -0.7354(2) -0.1484(1) 0.0390(7) Uani 1.00 d . . . F(15) F 0.3923(2) -0.6029(2) -0.1700(1) 0.0364(7) Uani 1.00 d . . . F(16) F -0.0611(2) -0.5184(2) -0.1381(1) 0.0390(7) Uani 1.00 d . . . F(17) F -0.0196(2) -0.6735(2) -0.1148(1) 0.0305(6) Uani 1.00 d . . . F(18) F -0.0497(2) -0.5661(2) -0.0541(1) 0.0360(7) Uani 1.00 d . . . F(19) F 0.1284(2) -0.1641(3) -0.1970(1) 0.0525(9) Uani 1.00 d . . . F(20) F 0.2702(2) -0.1584(3) -0.2296(1) 0.0608(10) Uani 1.00 d . . . F(21) F 0.1825(3) -0.2985(3) -0.2336(1) 0.061(1) Uani 1.00 d . . . F(22) F 0.5536(2) -0.1862(2) -0.0068(1) 0.0444(8) Uani 1.00 d . . . F(23) F 0.5770(2) -0.1738(3) -0.0905(1) 0.060(1) Uani 1.00 d . . . F(24) F 0.4836(2) -0.0632(2) -0.0573(2) 0.064(1) Uani 1.00 d . . . O(1) O 0.1186(2) 0.1118(2) 0.1801(1) 0.0280(7) Uani 1.00 d . . . O(2) O 0.1438(2) 0.1158(2) 0.0674(1) 0.0211(6) Uani 1.00 d . . . O(3) O -0.0325(2) -0.0009(2) 0.0977(1) 0.0225(7) Uani 1.00 d . . . O(4) O 0.1029(2) -0.1119(2) 0.1770(1) 0.0255(7) Uani 1.00 d . . . O(5) O 0.3263(2) -0.4993(2) -0.0812(1) 0.0242(7) Uani 1.00 d . . . O(6) O 0.1217(2) -0.4606(2) -0.0617(1) 0.0217(7) Uani 1.00 d . . . O(7) O 0.2131(2) -0.3096(2) -0.1211(1) 0.0263(7) Uani 1.00 d . . . O(8) O 0.3839(2) -0.2834(2) -0.0386(1) 0.0231(7) Uani 1.00 d . . . N(1) N 0.2810(2) -0.0368(2) 0.1438(1) 0.0178(7) Uani 1.00 d . . . N(2) N 0.1499(2) -0.1070(2) 0.0605(1) 0.0167(7) Uani 1.00 d . . . N(3) N 0.1849(2) -0.2748(2) -0.0003(1) 0.0173(7) Uani 1.00 d . . . N(4) N 0.3196(2) -0.4206(2) 0.0337(1) 0.0170(7) Uani 1.00 d . . . C(1) C 0.3486(3) 0.0145(3) 0.1793(2) 0.0206(9) Uani 1.00 d . . . C(2) C 0.4523(3) -0.0111(3) 0.1891(2) 0.0225(9) Uani 1.00 d . . . C(3) C 0.4861(3) -0.0905(3) 0.1601(2) 0.0205(9) Uani 1.00 d . . . C(4) C 0.4166(3) -0.1446(3) 0.1231(2) 0.0196(9) Uani 1.00 d . . . C(5) C 0.3140(3) -0.1172(3) 0.1167(1) 0.0165(8) Uani 1.00 d . . . C(6) C 0.2338(3) -0.1662(3) 0.0759(1) 0.0144(8) Uani 1.00 d . . . C(7) C 0.2412(3) -0.2604(3) 0.0499(1) 0.0148(8) Uani 1.00 d . . . C(8) C 0.1109(3) -0.2081(3) -0.0185(2) 0.0203(9) Uani 1.00 d . . . C(9) C 0.0867(3) -0.1294(3) 0.0149(1) 0.0191(9) Uani 1.00 d . . . C(10) C 0.3001(3) -0.3527(3) 0.0719(1) 0.0164(8) Uani 1.00 d . . . C(11) C 0.3230(3) -0.3720(3) 0.1270(2) 0.0213(9) Uani 1.00 d . . . C(12) C 0.3724(3) -0.4631(3) 0.1437(2) 0.026(1) Uani 1.00 d . . . C(13) C 0.3972(3) -0.5311(3) 0.1056(2) 0.028(1) Uani 1.00 d . . . C(14) C 0.3691(3) -0.5073(3) 0.0507(2) 0.0242(10) Uani 1.00 d . . . C(15) C 0.1032(5) 0.2725(4) 0.2225(2) 0.051(2) Uani 1.00 d . . . C(16) C 0.1179(3) 0.2065(3) 0.1726(2) 0.032(1) Uani 1.00 d . . . C(17) C 0.1307(4) 0.2603(3) 0.1251(2) 0.035(1) Uani 1.00 d . . . C(18) C 0.1448(3) 0.2117(3) 0.0774(2) 0.0240(10) Uani 1.00 d . . . C(19) C 0.1629(3) 0.2777(3) 0.0290(2) 0.031(1) Uani 1.00 d . . . C(20) C -0.2095(3) -0.0276(4) 0.0973(2) 0.032(1) Uani 1.00 d . . . C(21) C -0.0968(3) -0.0447(3) 0.1223(2) 0.0224(9) Uani 1.00 d . . . C(22) C -0.0797(3) -0.1094(3) 0.1675(2) 0.027(1) Uani 1.00 d . . . C(23) C 0.0202(3) -0.1389(3) 0.1903(2) 0.027(1) Uani 1.00 d . . . C(24) C 0.0306(4) -0.2145(4) 0.2381(2) 0.044(1) Uani 1.00 d . . . C(25) C 0.3541(3) -0.6474(3) -0.1294(2) 0.027(1) Uani 1.00 d . . . C(26) C 0.2812(3) -0.5743(3) -0.1052(1) 0.0200(9) Uani 1.00 d . . . C(27) C 0.1774(3) -0.5991(3) -0.1126(2) 0.0209(9) Uani 1.00 d . . . C(28) C 0.1063(3) -0.5404(3) -0.0896(1) 0.0188(9) Uani 1.00 d . . . C(29) C -0.0068(3) -0.5756(3) -0.0992(2) 0.0236(10) Uani 1.00 d . . . C(30) C 0.2125(4) -0.2185(4) -0.2024(2) 0.041(1) Uani 1.00 d . . . C(31) C 0.2676(3) -0.2529(4) -0.1463(2) 0.029(1) Uani 1.00 d . . . C(32) C 0.3652(3) -0.2158(4) -0.1286(2) 0.030(1) Uani 1.00 d . . . C(33) C 0.4130(3) -0.2291(3) -0.0749(2) 0.0252(10) Uani 1.00 d . . . C(34) C 0.5082(3) -0.1627(4) -0.0569(2) 0.036(1) Uani 1.00 d . . . H(1) H 0.327(3) 0.068(4) 0.199(2) 0.03(1) Uiso 1.00 d . . . H(2) H 0.502(4) 0.021(4) 0.214(2) 0.03(1) Uiso 1.00 d . . . H(3) H 0.543(3) -0.112(3) 0.163(2) 0.012(10) Uiso 1.00 d . . . H(4) H 0.440(3) -0.204(3) 0.103(1) 0.010(9) Uiso 1.00 d . . . H(5) H 0.079(4) -0.227(4) -0.053(2) 0.04(1) Uiso 1.00 d . . . H(6) H 0.029(4) -0.091(4) 0.005(2) 0.03(1) Uiso 1.00 d . . . H(7) H 0.299(3) -0.330(3) 0.149(2) 0.02(1) Uiso 1.00 d . . . H(8) H 0.387(4) -0.484(4) 0.175(2) 0.04(1) Uiso 1.00 d . . . H(9) H 0.430(3) -0.592(3) 0.115(2) 0.02(1) Uiso 1.00 d . . . H(10) H 0.383(3) -0.548(3) 0.025(2) 0.013(9) Uiso 1.00 d . . . H(11) H 0.132(3) 0.336(4) 0.128(2) 0.03(1) Uiso 1.00 d . . . H(12) H -0.140(4) -0.132(4) 0.186(2) 0.04(1) Uiso 1.00 d . . . H(13) H 0.155(3) -0.659(3) -0.132(2) 0.013(9) Uiso 1.00 d . . . H(14) H 0.395(3) -0.174(4) -0.149(2) 0.03(1) Uiso 1.00 d . . . 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) 0.0199(2) 0.0141(2) 0.0154(2) 0.0031(2) 0.0019(2) -0.0007(2) Co(2) 0.0208(3) 0.0157(2) 0.0180(2) 0.0003(2) 0.0015(2) -0.0041(2) F(1) 0.046(2) 0.226(6) 0.145(4) -0.007(3) -0.002(2) -0.164(5) F(2) 0.073(2) 0.037(2) 0.043(2) 0.021(2) 0.017(1) -0.001(1) F(3) 0.114(3) 0.066(2) 0.025(2) 0.039(2) 0.002(2) -0.008(2) F(4) 0.041(1) 0.047(2) 0.037(1) -0.009(1) -0.003(1) 0.021(1) F(5) 0.068(2) 0.021(1) 0.070(2) 0.010(1) 0.020(2) 0.016(1) F(6) 0.028(1) 0.038(2) 0.060(2) -0.003(1) 0.005(1) 0.013(1) F(7) 0.042(2) 0.082(3) 0.092(3) 0.017(2) -0.027(2) -0.048(2) F(8) 0.028(1) 0.060(2) 0.077(2) 0.008(1) 0.025(1) 0.028(2) F(9) 0.024(1) 0.060(2) 0.068(2) 0.011(1) 0.011(1) 0.032(2) F(10) 0.233(5) 0.045(2) 0.018(1) -0.036(3) -0.007(2) 0.006(1) F(11) 0.082(3) 0.068(2) 0.066(2) -0.035(2) -0.004(2) 0.040(2) F(12) 0.109(3) 0.063(2) 0.075(3) 0.020(2) 0.010(2) 0.036(2) F(13) 0.037(1) 0.043(2) 0.039(1) 0.023(1) -0.005(1) -0.008(1) F(14) 0.040(1) 0.027(1) 0.053(2) 0.000(1) 0.015(1) -0.020(1) F(15) 0.037(1) 0.043(2) 0.033(1) -0.003(1) 0.016(1) -0.011(1) F(16) 0.029(1) 0.031(1) 0.051(2) -0.001(1) -0.012(1) 0.013(1) F(17) 0.028(1) 0.018(1) 0.042(1) -0.0022(10) -0.002(1) -0.008(1) F(18) 0.030(1) 0.037(1) 0.043(1) -0.008(1) 0.013(1) -0.014(1) F(19) 0.038(2) 0.069(2) 0.048(2) 0.010(2) -0.002(1) 0.020(2) F(20) 0.049(2) 0.102(3) 0.031(1) -0.007(2) 0.002(1) 0.031(2) F(21) 0.075(2) 0.077(2) 0.026(1) 0.001(2) -0.003(1) -0.007(2) F(22) 0.032(1) 0.059(2) 0.039(1) -0.015(1) -0.004(1) 0.016(1) F(23) 0.028(1) 0.101(3) 0.052(2) -0.012(2) 0.010(1) 0.031(2) F(24) 0.057(2) 0.034(2) 0.093(3) -0.011(1) -0.017(2) 0.011(2) O(1) 0.035(2) 0.025(1) 0.022(1) 0.011(1) 0.001(1) -0.007(1) O(2) 0.023(1) 0.016(1) 0.024(1) 0.003(1) 0.002(1) 0.000(1) O(3) 0.021(1) 0.022(1) 0.024(1) 0.005(1) 0.004(1) 0.002(1) O(4) 0.026(1) 0.024(1) 0.026(1) -0.002(1) 0.002(1) 0.008(1) O(5) 0.025(1) 0.021(1) 0.026(1) 0.002(1) 0.003(1) -0.008(1) O(6) 0.021(1) 0.018(1) 0.026(1) -0.001(1) 0.003(1) -0.007(1) O(7) 0.027(1) 0.032(2) 0.019(1) 0.001(1) 0.001(1) -0.002(1) O(8) 0.028(1) 0.020(1) 0.021(1) -0.003(1) 0.001(1) 0.001(1) N(1) 0.023(2) 0.012(1) 0.018(1) 0.002(1) 0.002(1) 0.000(1) N(2) 0.019(1) 0.015(1) 0.016(1) 0.000(1) 0.002(1) 0.000(1) N(3) 0.019(1) 0.015(1) 0.017(1) 0.002(1) 0.000(1) -0.001(1) N(4) 0.016(1) 0.014(1) 0.020(1) -0.001(1) 0.001(1) -0.003(1) C(1) 0.024(2) 0.017(2) 0.019(2) -0.002(2) 0.000(1) -0.002(1) C(2) 0.024(2) 0.019(2) 0.023(2) -0.008(2) -0.004(2) 0.001(2) C(3) 0.018(2) 0.017(2) 0.025(2) -0.001(2) 0.001(2) 0.005(2) C(4) 0.022(2) 0.013(2) 0.023(2) 0.000(1) 0.004(1) 0.001(1) C(5) 0.021(2) 0.014(2) 0.014(2) -0.001(1) 0.002(1) 0.002(1) C(6) 0.016(2) 0.013(2) 0.015(2) 0.001(1) 0.004(1) 0.002(1) C(7) 0.016(2) 0.013(2) 0.016(2) -0.003(1) 0.003(1) 0.000(1) C(8) 0.021(2) 0.019(2) 0.019(2) -0.002(2) -0.001(1) -0.004(1) C(9) 0.020(2) 0.018(2) 0.018(2) 0.004(2) 0.001(1) 0.001(1) C(10) 0.017(2) 0.011(2) 0.022(2) -0.001(1) 0.003(1) 0.003(1) C(11) 0.025(2) 0.017(2) 0.020(2) -0.001(2) 0.000(2) -0.002(2) C(12) 0.037(2) 0.019(2) 0.020(2) 0.002(2) -0.004(2) 0.007(2) C(13) 0.036(2) 0.015(2) 0.028(2) 0.004(2) -0.005(2) 0.002(2) C(14) 0.029(2) 0.016(2) 0.028(2) 0.003(2) 0.002(2) -0.006(2) C(15) 0.074(4) 0.036(3) 0.035(3) 0.024(3) -0.020(3) -0.020(2) C(16) 0.037(2) 0.027(2) 0.028(2) 0.013(2) -0.009(2) -0.011(2) C(17) 0.052(3) 0.015(2) 0.031(2) 0.007(2) -0.012(2) -0.007(2) C(18) 0.018(2) 0.016(2) 0.035(2) 0.005(1) -0.003(2) 0.007(2) C(19) 0.026(2) 0.019(2) 0.045(3) 0.003(2) -0.002(2) 0.010(2) C(20) 0.028(2) 0.029(2) 0.040(2) 0.004(2) 0.007(2) -0.001(2) C(21) 0.023(2) 0.018(2) 0.027(2) 0.001(2) 0.006(2) -0.005(2) C(22) 0.030(2) 0.025(2) 0.027(2) -0.003(2) 0.006(2) 0.002(2) C(23) 0.036(2) 0.022(2) 0.022(2) -0.009(2) 0.002(2) 0.002(2) C(24) 0.046(3) 0.047(3) 0.033(3) -0.018(2) -0.009(2) 0.018(2) C(25) 0.028(2) 0.027(2) 0.027(2) 0.002(2) 0.005(2) -0.010(2) C(26) 0.028(2) 0.016(2) 0.016(2) 0.005(2) 0.002(1) -0.002(1) C(27) 0.024(2) 0.017(2) 0.020(2) 0.002(2) 0.001(2) -0.006(1) C(28) 0.021(2) 0.017(2) 0.017(2) 0.001(1) 0.000(1) 0.001(1) C(29) 0.028(2) 0.016(2) 0.026(2) 0.001(2) 0.000(2) -0.006(2) C(30) 0.038(3) 0.056(3) 0.029(2) 0.002(2) 0.005(2) 0.008(2) C(31) 0.032(2) 0.039(2) 0.018(2) 0.009(2) 0.007(2) 0.003(2) C(32) 0.027(2) 0.040(2) 0.026(2) 0.002(2) 0.011(2) 0.010(2) C(33) 0.021(2) 0.025(2) 0.030(2) 0.008(2) 0.006(2) 0.004(2) C(34) 0.029(2) 0.042(3) 0.036(2) -0.001(2) 0.002(2) 0.019(2) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co(1) O(1) 2.052(3) . . yes Co(1) O(2) 2.042(3) . . yes Co(1) O(3) 2.070(3) . . yes Co(1) O(4) 2.067(3) . . yes Co(1) N(1) 2.105(3) . . yes Co(1) N(2) 2.132(3) . . yes Co(2) O(5) 2.026(3) . . yes Co(2) O(6) 2.052(3) . . yes Co(2) O(7) 2.056(3) . . yes Co(2) O(8) 2.078(3) . . yes Co(2) N(3) 2.134(3) . . yes Co(2) N(4) 2.112(3) . . yes F(1) C(15) 1.247(7) . . yes F(2) C(15) 1.328(5) . . yes F(3) C(15) 1.364(7) . . yes F(4) C(19) 1.337(5) . . yes F(5) C(19) 1.329(5) . . yes F(6) C(19) 1.334(5) . . yes F(7) C(20) 1.320(5) . . yes F(8) C(20) 1.329(5) . . yes F(9) C(20) 1.317(5) . . yes F(10) C(24) 1.259(6) . . yes F(11) C(24) 1.279(6) . . yes F(12) C(24) 1.413(7) . . yes F(13) C(25) 1.340(5) . . yes F(14) C(25) 1.336(5) . . yes F(15) C(25) 1.326(5) . . yes F(16) C(29) 1.335(4) . . yes F(17) C(29) 1.334(4) . . yes F(18) C(29) 1.334(5) . . yes F(19) C(30) 1.339(6) . . yes F(20) C(30) 1.341(6) . . yes F(21) C(30) 1.319(6) . . yes F(22) C(34) 1.329(5) . . yes F(23) C(34) 1.332(6) . . yes F(24) C(34) 1.334(6) . . yes O(1) C(16) 1.246(5) . . yes O(2) C(18) 1.271(4) . . yes O(3) C(21) 1.256(5) . . yes O(4) C(23) 1.238(5) . . yes O(5) C(26) 1.245(4) . . yes O(6) C(28) 1.246(4) . . yes O(7) C(31) 1.261(5) . . yes O(8) C(33) 1.250(5) . . yes N(1) C(1) 1.331(5) . . yes N(1) C(5) 1.350(5) . . yes N(2) C(6) 1.353(4) . . yes N(2) C(9) 1.328(4) . . yes N(3) C(7) 1.358(4) . . yes N(3) C(8) 1.330(5) . . yes N(4) C(10) 1.348(5) . . yes N(4) C(14) 1.338(5) . . yes C(1) C(2) 1.391(5) . . yes C(2) C(3) 1.371(6) . . yes C(3) C(4) 1.384(5) . . yes C(4) C(5) 1.384(5) . . yes C(5) C(6) 1.489(5) . . yes C(6) C(7) 1.395(5) . . yes C(7) C(10) 1.487(5) . . yes C(8) C(9) 1.384(5) . . yes C(10) C(11) 1.377(5) . . yes C(11) C(12) 1.383(5) . . yes C(12) C(13) 1.370(6) . . yes C(13) C(14) 1.389(6) . . yes C(15) C(16) 1.541(6) . . yes C(16) C(17) 1.402(7) . . yes C(17) C(18) 1.380(6) . . yes C(18) C(19) 1.524(6) . . yes C(20) C(21) 1.536(6) . . yes C(21) C(22) 1.390(6) . . yes C(22) C(23) 1.403(6) . . yes C(23) C(24) 1.529(6) . . yes C(25) C(26) 1.537(5) . . yes C(26) C(27) 1.390(5) . . yes C(27) C(28) 1.398(5) . . yes C(28) C(29) 1.543(5) . . yes C(30) C(31) 1.533(6) . . yes C(31) C(32) 1.380(6) . . yes C(32) C(33) 1.393(6) . . yes C(33) C(34) 1.532(6) . . 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) Co(1) O(2) 88.9(1) . 1_555 1_555 yes O(1) Co(1) O(3) 93.7(1) . 1_555 1_555 yes O(1) Co(1) O(4) 90.1(1) . 1_555 1_555 yes O(1) Co(1) N(1) 97.2(1) . 1_555 1_555 yes O(1) Co(1) N(2) 173.2(1) . 1_555 1_555 yes O(2) Co(1) O(3) 92.4(1) . 1_555 1_555 yes O(2) Co(1) O(4) 178.5(1) . 1_555 1_555 yes O(2) Co(1) N(1) 97.6(1) . 1_555 1_555 yes O(2) Co(1) N(2) 88.1(1) . 1_555 1_555 yes O(3) Co(1) O(4) 86.6(1) . 1_555 1_555 yes O(3) Co(1) N(1) 165.4(1) . 1_555 1_555 yes O(3) Co(1) N(2) 92.6(1) . 1_555 1_555 yes O(4) Co(1) N(1) 83.7(1) . 1_555 1_555 yes O(4) Co(1) N(2) 93.1(1) . 1_555 1_555 yes N(1) Co(1) N(2) 77.2(1) . 1_555 1_555 yes O(5) Co(2) O(6) 88.9(1) . 1_555 1_555 yes O(5) Co(2) O(7) 93.4(1) . 1_555 1_555 yes O(5) Co(2) O(8) 96.1(1) . 1_555 1_555 yes O(5) Co(2) N(3) 170.1(1) . 1_555 1_555 yes O(5) Co(2) N(4) 94.6(1) . 1_555 1_555 yes O(6) Co(2) O(7) 87.2(1) . 1_555 1_555 yes O(6) Co(2) O(8) 171.7(1) . 1_555 1_555 yes O(6) Co(2) N(3) 88.0(1) . 1_555 1_555 yes O(6) Co(2) N(4) 104.0(1) . 1_555 1_555 yes O(7) Co(2) O(8) 86.0(1) . 1_555 1_555 yes O(7) Co(2) N(3) 95.8(1) . 1_555 1_555 yes O(7) Co(2) N(4) 166.4(1) . 1_555 1_555 yes O(8) Co(2) N(3) 88.1(1) . 1_555 1_555 yes O(8) Co(2) N(4) 82.2(1) . 1_555 1_555 yes N(3) Co(2) N(4) 77.0(1) . 1_555 1_555 yes Co(1) O(1) C(16) 125.8(3) . 1_555 1_555 yes Co(1) O(2) C(18) 125.8(3) . 1_555 1_555 yes Co(1) O(3) C(21) 126.2(2) . 1_555 1_555 yes Co(1) O(4) C(23) 126.9(3) . 1_555 1_555 yes Co(2) O(5) C(26) 125.5(2) . 1_555 1_555 yes Co(2) O(6) C(28) 125.3(2) . 1_555 1_555 yes Co(2) O(7) C(31) 126.7(3) . 1_555 1_555 yes Co(2) O(8) C(33) 126.9(2) . 1_555 1_555 yes Co(1) N(1) C(1) 125.6(3) . 1_555 1_555 yes Co(1) N(1) C(5) 115.4(2) . 1_555 1_555 yes C(1) N(1) C(5) 118.9(3) . 1_555 1_555 yes Co(1) N(2) C(6) 112.6(2) . 1_555 1_555 yes Co(1) N(2) C(9) 127.1(3) . 1_555 1_555 yes C(6) N(2) C(9) 119.6(3) . 1_555 1_555 yes Co(2) N(3) C(7) 111.2(2) . 1_555 1_555 yes Co(2) N(3) C(8) 127.3(2) . 1_555 1_555 yes C(7) N(3) C(8) 119.3(3) . 1_555 1_555 yes Co(2) N(4) C(10) 115.0(2) . 1_555 1_555 yes Co(2) N(4) C(14) 127.0(3) . 1_555 1_555 yes C(10) N(4) C(14) 117.8(3) . 1_555 1_555 yes N(1) C(1) C(2) 122.3(4) . 1_555 1_555 yes C(1) C(2) C(3) 118.6(3) . 1_555 1_555 yes C(2) C(3) C(4) 119.7(4) . 1_555 1_555 yes C(3) C(4) C(5) 118.7(4) . 1_555 1_555 yes N(1) C(5) C(4) 121.7(3) . 1_555 1_555 yes N(1) C(5) C(6) 114.9(3) . 1_555 1_555 yes C(4) C(5) C(6) 123.1(3) . 1_555 1_555 yes N(2) C(6) C(5) 114.3(3) . 1_555 1_555 yes N(2) C(6) C(7) 118.8(3) . 1_555 1_555 yes C(5) C(6) C(7) 126.7(3) . 1_555 1_555 yes N(3) C(7) C(6) 118.5(3) . 1_555 1_555 yes N(3) C(7) C(10) 113.9(3) . 1_555 1_555 yes C(6) C(7) C(10) 127.5(3) . 1_555 1_555 yes N(3) C(8) C(9) 120.2(3) . 1_555 1_555 yes N(2) C(9) C(8) 119.9(3) . 1_555 1_555 yes N(4) C(10) C(7) 114.6(3) . 1_555 1_555 yes N(4) C(10) C(11) 122.8(3) . 1_555 1_555 yes C(7) C(10) C(11) 122.3(3) . 1_555 1_555 yes C(10) C(11) C(12) 118.3(4) . 1_555 1_555 yes C(11) C(12) C(13) 119.8(4) . 1_555 1_555 yes C(12) C(13) C(14) 118.4(4) . 1_555 1_555 yes N(4) C(14) C(13) 122.7(4) . 1_555 1_555 yes F(1) C(15) F(2) 109.7(5) . 1_555 1_555 yes F(1) C(15) F(3) 109.3(5) . 1_555 1_555 yes F(1) C(15) C(16) 111.7(5) . 1_555 1_555 yes F(2) C(15) F(3) 102.7(5) . 1_555 1_555 yes F(2) C(15) C(16) 111.0(4) . 1_555 1_555 yes F(3) C(15) C(16) 112.0(4) . 1_555 1_555 yes O(1) C(16) C(15) 115.4(4) . 1_555 1_555 yes O(1) C(16) C(17) 128.3(4) . 1_555 1_555 yes C(15) C(16) C(17) 116.3(4) . 1_555 1_555 yes C(16) C(17) C(18) 122.8(4) . 1_555 1_555 yes O(2) C(18) C(17) 128.1(4) . 1_555 1_555 yes O(2) C(18) C(19) 113.4(4) . 1_555 1_555 yes C(17) C(18) C(19) 118.4(4) . 1_555 1_555 yes F(4) C(19) F(5) 107.2(3) . 1_555 1_555 yes F(4) C(19) F(6) 106.5(4) . 1_555 1_555 yes F(4) C(19) C(18) 111.5(3) . 1_555 1_555 yes F(5) C(19) F(6) 106.6(3) . 1_555 1_555 yes F(5) C(19) C(18) 113.3(4) . 1_555 1_555 yes F(6) C(19) C(18) 111.3(3) . 1_555 1_555 yes F(7) C(20) F(8) 105.4(4) . 1_555 1_555 yes F(7) C(20) F(9) 108.7(4) . 1_555 1_555 yes F(7) C(20) C(21) 111.0(4) . 1_555 1_555 yes F(8) C(20) F(9) 106.5(4) . 1_555 1_555 yes F(8) C(20) C(21) 112.6(4) . 1_555 1_555 yes F(9) C(20) C(21) 112.3(4) . 1_555 1_555 yes O(3) C(21) C(20) 114.9(4) . 1_555 1_555 yes O(3) C(21) C(22) 128.9(4) . 1_555 1_555 yes C(20) C(21) C(22) 116.1(4) . 1_555 1_555 yes C(21) C(22) C(23) 121.0(4) . 1_555 1_555 yes O(4) C(23) C(22) 128.6(4) . 1_555 1_555 yes O(4) C(23) C(24) 114.3(4) . 1_555 1_555 yes C(22) C(23) C(24) 117.0(4) . 1_555 1_555 yes F(10) C(24) F(11) 116.5(5) . 1_555 1_555 yes F(10) C(24) F(12) 101.7(4) . 1_555 1_555 yes F(10) C(24) C(23) 112.9(4) . 1_555 1_555 yes F(11) C(24) F(12) 99.0(5) . 1_555 1_555 yes F(11) C(24) C(23) 115.5(4) . 1_555 1_555 yes F(12) C(24) C(23) 108.9(4) . 1_555 1_555 yes F(13) C(25) F(14) 107.4(3) . 1_555 1_555 yes F(13) C(25) F(15) 106.9(3) . 1_555 1_555 yes F(13) C(25) C(26) 109.9(3) . 1_555 1_555 yes F(14) C(25) F(15) 107.5(3) . 1_555 1_555 yes F(14) C(25) C(26) 113.8(3) . 1_555 1_555 yes F(15) C(25) C(26) 111.0(3) . 1_555 1_555 yes O(5) C(26) C(25) 113.0(3) . 1_555 1_555 yes O(5) C(26) C(27) 129.2(4) . 1_555 1_555 yes C(25) C(26) C(27) 117.8(3) . 1_555 1_555 yes C(26) C(27) C(28) 121.9(3) . 1_555 1_555 yes O(6) C(28) C(27) 128.3(3) . 1_555 1_555 yes O(6) C(28) C(29) 113.8(3) . 1_555 1_555 yes C(27) C(28) C(29) 117.9(3) . 1_555 1_555 yes F(16) C(29) F(17) 107.0(3) . 1_555 1_555 yes F(16) C(29) F(18) 107.8(3) . 1_555 1_555 yes F(16) C(29) C(28) 110.1(3) . 1_555 1_555 yes F(17) C(29) F(18) 106.3(3) . 1_555 1_555 yes F(17) C(29) C(28) 113.8(3) . 1_555 1_555 yes F(18) C(29) C(28) 111.5(3) . 1_555 1_555 yes F(19) C(30) F(20) 106.6(4) . 1_555 1_555 yes F(19) C(30) F(21) 107.3(4) . 1_555 1_555 yes F(19) C(30) C(31) 110.3(4) . 1_555 1_555 yes F(20) C(30) F(21) 107.9(4) . 1_555 1_555 yes F(20) C(30) C(31) 113.5(4) . 1_555 1_555 yes F(21) C(30) C(31) 111.0(4) . 1_555 1_555 yes O(7) C(31) C(30) 113.2(4) . 1_555 1_555 yes O(7) C(31) C(32) 128.4(4) . 1_555 1_555 yes C(30) C(31) C(32) 118.3(4) . 1_555 1_555 yes C(31) C(32) C(33) 121.5(4) . 1_555 1_555 yes O(8) C(33) C(32) 127.9(4) . 1_555 1_555 yes O(8) C(33) C(34) 115.9(3) . 1_555 1_555 yes C(32) C(33) C(34) 116.0(4) . 1_555 1_555 yes F(22) C(34) F(23) 108.0(4) . 1_555 1_555 yes F(22) C(34) F(24) 107.7(4) . 1_555 1_555 yes F(22) C(34) C(33) 111.9(4) . 1_555 1_555 yes F(23) C(34) F(24) 106.8(4) . 1_555 1_555 yes F(23) C(34) C(33) 111.2(4) . 1_555 1_555 yes F(24) C(34) C(33) 110.9(4) . 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) O(1) C(16) C(15) 174.9(3) 1_555 1_555 1_555 1_555 yes Co(1) O(1) C(16) C(17) -6.5(7) 1_555 1_555 1_555 1_555 yes Co(1) O(2) C(18) C(17) -2.2(6) 1_555 1_555 1_555 1_555 yes Co(1) O(2) C(18) C(19) 178.6(2) 1_555 1_555 1_555 1_555 yes Co(1) O(3) C(21) C(20) 176.0(2) 1_555 1_555 1_555 1_555 yes Co(1) O(3) C(21) C(22) -6.8(6) 1_555 1_555 1_555 1_555 yes Co(1) O(4) C(23) C(22) 8.2(6) 1_555 1_555 1_555 1_555 yes Co(1) O(4) C(23) C(24) -171.9(3) 1_555 1_555 1_555 1_555 yes Co(1) N(1) C(1) C(2) -175.3(3) 1_555 1_555 1_555 1_555 yes Co(1) N(1) C(5) C(4) 173.4(3) 1_555 1_555 1_555 1_555 yes Co(1) N(1) C(5) C(6) -0.6(4) 1_555 1_555 1_555 1_555 yes Co(1) N(2) C(6) C(5) -26.4(4) 1_555 1_555 1_555 1_555 yes Co(1) N(2) C(6) C(7) 158.7(3) 1_555 1_555 1_555 1_555 yes Co(1) N(2) C(9) C(8) -174.8(3) 1_555 1_555 1_555 1_555 yes Co(2) O(5) C(26) C(25) 176.5(2) 1_555 1_555 1_555 1_555 yes Co(2) O(5) C(26) C(27) -3.7(6) 1_555 1_555 1_555 1_555 yes Co(2) O(6) C(28) C(27) 6.7(5) 1_555 1_555 1_555 1_555 yes Co(2) O(6) C(28) C(29) -172.8(2) 1_555 1_555 1_555 1_555 yes Co(2) O(7) C(31) C(30) 175.6(3) 1_555 1_555 1_555 1_555 yes Co(2) O(7) C(31) C(32) -8.0(7) 1_555 1_555 1_555 1_555 yes Co(2) O(8) C(33) C(32) 4.5(6) 1_555 1_555 1_555 1_555 yes Co(2) O(8) C(33) C(34) 179.2(3) 1_555 1_555 1_555 1_555 yes Co(2) N(3) C(7) C(6) 151.5(3) 1_555 1_555 1_555 1_555 yes Co(2) N(3) C(7) C(10) -32.0(4) 1_555 1_555 1_555 1_555 yes Co(2) N(3) C(8) C(9) -166.1(3) 1_555 1_555 1_555 1_555 yes Co(2) N(4) C(10) C(7) -1.9(4) 1_555 1_555 1_555 1_555 yes Co(2) N(4) C(10) C(11) 171.6(3) 1_555 1_555 1_555 1_555 yes Co(2) N(4) C(14) C(13) -172.8(3) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) O(1) 105.0(6) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) C(17) -73.7(6) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) O(1) -132.2(5) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) C(17) 49.0(7) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) O(1) -18.0(6) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) C(17) 163.2(4) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) O(2) 46.6(5) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) C(17) -132.7(4) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) O(2) 167.6(3) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) C(17) -11.6(5) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) O(2) -72.1(4) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) C(17) 108.6(4) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) O(3) 92.1(5) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) C(22) -85.4(5) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) O(3) -150.0(4) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) C(22) 32.5(5) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) O(3) -29.8(5) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) C(22) 152.7(4) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) O(4) 72.7(6) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) C(22) -107.4(5) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) O(4) -149.8(5) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) C(22) 30.1(7) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) O(4) -39.5(5) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) C(22) 140.4(4) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) O(5) 50.5(5) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) C(27) -129.4(4) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) O(5) 170.9(3) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) C(27) -8.9(5) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) O(5) -67.7(4) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) C(27) 112.5(4) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) O(6) 78.0(4) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) C(27) -101.5(4) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) O(6) -161.9(3) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) C(27) 18.6(5) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) O(6) -41.7(4) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) C(27) 138.8(3) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) O(7) 60.7(6) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) C(32) -116.1(5) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) O(7) -179.8(4) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) C(32) 3.4(7) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) O(7) -58.1(5) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) C(32) 125.1(5) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) O(8) 9.7(6) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) C(32) -175.0(4) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) O(8) 130.7(4) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) C(32) -54.0(5) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) O(8) -110.6(4) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) C(32) 64.7(5) 1_555 1_555 1_555 1_555 yes O(1) Co(1) O(2) C(18) -1.7(3) 1_555 1_555 1_555 1_555 yes O(1) Co(1) O(3) C(21) -77.8(3) 1_555 1_555 1_555 1_555 yes O(1) Co(1) O(4) C(23) 80.9(3) 1_555 1_555 1_555 1_555 yes O(1) Co(1) N(1) C(1) -10.0(3) 1_555 1_555 1_555 1_555 yes O(1) Co(1) N(1) C(5) 173.9(3) 1_555 1_555 1_555 1_555 yes O(1) Co(1) N(2) C(6) 54(1) 1_555 1_555 1_555 1_555 yes O(1) Co(1) N(2) C(9) -134.8(9) 1_555 1_555 1_555 1_555 yes O(1) C(16) C(17) C(18) 1.3(8) 1_555 1_555 1_555 1_555 yes O(2) Co(1) O(1) C(16) 5.8(4) 1_555 1_555 1_555 1_555 yes O(2) Co(1) O(3) C(21) -166.8(3) 1_555 1_555 1_555 1_555 yes O(2) Co(1) O(4) C(23) 33(4) 1_555 1_555 1_555 1_555 yes O(2) Co(1) N(1) C(1) 79.8(3) 1_555 1_555 1_555 1_555 yes O(2) Co(1) N(1) C(5) -96.3(3) 1_555 1_555 1_555 1_555 yes O(2) Co(1) N(2) C(6) 118.2(2) 1_555 1_555 1_555 1_555 yes O(2) Co(1) N(2) C(9) -71.4(3) 1_555 1_555 1_555 1_555 yes O(2) C(18) C(17) C(16) 3.6(7) 1_555 1_555 1_555 1_555 yes O(3) Co(1) O(1) C(16) -86.5(4) 1_555 1_555 1_555 1_555 yes O(3) Co(1) O(2) C(18) 91.9(3) 1_555 1_555 1_555 1_555 yes O(3) Co(1) O(4) C(23) -12.8(3) 1_555 1_555 1_555 1_555 yes O(3) Co(1) N(1) C(1) -147.7(4) 1_555 1_555 1_555 1_555 yes O(3) Co(1) N(1) C(5) 36.2(6) 1_555 1_555 1_555 1_555 yes O(3) Co(1) N(2) C(6) -149.5(2) 1_555 1_555 1_555 1_555 yes O(3) Co(1) N(2) C(9) 20.9(3) 1_555 1_555 1_555 1_555 yes O(3) C(21) C(22) C(23) -3.7(7) 1_555 1_555 1_555 1_555 yes O(4) Co(1) O(1) C(16) -173.1(4) 1_555 1_555 1_555 1_555 yes O(4) Co(1) O(2) C(18) 45(4) 1_555 1_555 1_555 1_555 yes O(4) Co(1) O(3) C(21) 12.1(3) 1_555 1_555 1_555 1_555 yes O(4) Co(1) N(1) C(1) -99.3(3) 1_555 1_555 1_555 1_555 yes O(4) Co(1) N(1) C(5) 84.6(3) 1_555 1_555 1_555 1_555 yes O(4) Co(1) N(2) C(6) -62.8(2) 1_555 1_555 1_555 1_555 yes O(4) Co(1) N(2) C(9) 107.6(3) 1_555 1_555 1_555 1_555 yes O(4) C(23) C(22) C(21) 3.0(7) 1_555 1_555 1_555 1_555 yes O(5) Co(2) O(6) C(28) -9.6(3) 1_555 1_555 1_555 1_555 yes O(5) Co(2) O(7) C(31) -81.2(3) 1_555 1_555 1_555 1_555 yes O(5) Co(2) O(8) C(33) 79.8(3) 1_555 1_555 1_555 1_555 yes O(5) Co(2) N(3) C(7) 56.7(7) 1_555 1_555 1_555 1_555 yes O(5) Co(2) N(3) C(8) -140.8(6) 1_555 1_555 1_555 1_555 yes O(5) Co(2) N(4) C(10) 174.0(3) 1_555 1_555 1_555 1_555 yes O(5) Co(2) N(4) C(14) -10.7(3) 1_555 1_555 1_555 1_555 yes O(5) C(26) C(27) C(28) -3.5(6) 1_555 1_555 1_555 1_555 yes O(6) Co(2) O(5) C(26) 8.2(3) 1_555 1_555 1_555 1_555 yes O(6) Co(2) O(7) C(31) -169.9(3) 1_555 1_555 1_555 1_555 yes O(6) Co(2) O(8) C(33) -47.7(9) 1_555 1_555 1_555 1_555 yes O(6) Co(2) N(3) C(7) 128.5(2) 1_555 1_555 1_555 1_555 yes O(6) Co(2) N(3) C(8) -69.0(3) 1_555 1_555 1_555 1_555 yes O(6) Co(2) N(4) C(10) -96.0(3) 1_555 1_555 1_555 1_555 yes O(6) Co(2) N(4) C(14) 79.3(3) 1_555 1_555 1_555 1_555 yes O(6) C(28) C(27) C(26) 1.7(6) 1_555 1_555 1_555 1_555 yes O(7) Co(2) O(5) C(26) -78.9(3) 1_555 1_555 1_555 1_555 yes O(7) Co(2) O(6) C(28) 83.9(3) 1_555 1_555 1_555 1_555 yes O(7) Co(2) O(8) C(33) -13.2(3) 1_555 1_555 1_555 1_555 yes O(7) Co(2) N(3) C(7) -144.6(2) 1_555 1_555 1_555 1_555 yes O(7) Co(2) N(3) C(8) 18.0(3) 1_555 1_555 1_555 1_555 yes O(7) Co(2) N(4) C(10) 48.1(6) 1_555 1_555 1_555 1_555 yes O(7) Co(2) N(4) C(14) -136.5(5) 1_555 1_555 1_555 1_555 yes O(7) C(31) C(32) C(33) -7.3(8) 1_555 1_555 1_555 1_555 yes O(8) Co(2) O(5) C(26) -165.2(3) 1_555 1_555 1_555 1_555 yes O(8) Co(2) O(6) C(28) 118.2(7) 1_555 1_555 1_555 1_555 yes O(8) Co(2) O(7) C(31) 14.8(3) 1_555 1_555 1_555 1_555 yes O(8) Co(2) N(3) C(7) -58.8(2) 1_555 1_555 1_555 1_555 yes O(8) Co(2) N(3) C(8) 103.8(3) 1_555 1_555 1_555 1_555 yes O(8) Co(2) N(4) C(10) 78.4(3) 1_555 1_555 1_555 1_555 yes O(8) Co(2) N(4) C(14) -106.3(3) 1_555 1_555 1_555 1_555 yes O(8) C(33) C(32) C(31) 9.1(7) 1_555 1_555 1_555 1_555 yes N(1) Co(1) O(1) C(16) 103.3(4) 1_555 1_555 1_555 1_555 yes N(1) Co(1) O(2) C(18) -98.8(3) 1_555 1_555 1_555 1_555 yes N(1) Co(1) O(3) C(21) 60.2(6) 1_555 1_555 1_555 1_555 yes N(1) Co(1) O(4) C(23) 178.1(3) 1_555 1_555 1_555 1_555 yes N(1) Co(1) N(2) C(6) 20.0(2) 1_555 1_555 1_555 1_555 yes N(1) Co(1) N(2) C(9) -169.6(3) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(3) 1.6(6) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(4) C(3) 2.9(5) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) N(2) 18.3(4) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) C(7) -167.3(3) 1_555 1_555 1_555 1_555 yes N(2) Co(1) O(1) C(16) 69(1) 1_555 1_555 1_555 1_555 yes N(2) Co(1) O(2) C(18) -175.6(3) 1_555 1_555 1_555 1_555 yes N(2) Co(1) O(3) C(21) 105.0(3) 1_555 1_555 1_555 1_555 yes N(2) Co(1) O(4) C(23) -105.2(3) 1_555 1_555 1_555 1_555 yes N(2) Co(1) N(1) C(1) 166.1(3) 1_555 1_555 1_555 1_555 yes N(2) Co(1) N(1) C(5) -10.0(2) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(5) C(4) -155.6(3) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) N(3) 21.5(5) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) C(10) -154.4(3) 1_555 1_555 1_555 1_555 yes N(2) C(9) C(8) N(3) 14.0(6) 1_555 1_555 1_555 1_555 yes N(3) Co(2) O(5) C(26) 80.0(7) 1_555 1_555 1_555 1_555 yes N(3) Co(2) O(6) C(28) 179.8(3) 1_555 1_555 1_555 1_555 yes N(3) Co(2) O(7) C(31) 102.4(3) 1_555 1_555 1_555 1_555 yes N(3) Co(2) O(8) C(33) -109.2(3) 1_555 1_555 1_555 1_555 yes N(3) Co(2) N(4) C(10) -11.4(2) 1_555 1_555 1_555 1_555 yes N(3) Co(2) N(4) C(14) 163.9(3) 1_555 1_555 1_555 1_555 yes N(3) C(7) C(6) C(5) -152.7(3) 1_555 1_555 1_555 1_555 yes N(3) C(7) C(10) N(4) 23.1(4) 1_555 1_555 1_555 1_555 yes N(3) C(7) C(10) C(11) -150.4(3) 1_555 1_555 1_555 1_555 yes N(4) Co(2) O(5) C(26) 112.2(3) 1_555 1_555 1_555 1_555 yes N(4) Co(2) O(6) C(28) -104.1(3) 1_555 1_555 1_555 1_555 yes N(4) Co(2) O(7) C(31) 44.8(7) 1_555 1_555 1_555 1_555 yes N(4) Co(2) O(8) C(33) 173.6(3) 1_555 1_555 1_555 1_555 yes N(4) Co(2) N(3) C(7) 23.7(2) 1_555 1_555 1_555 1_555 yes N(4) Co(2) N(3) C(8) -173.8(3) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(7) C(6) -160.8(3) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(11) C(12) 3.0(6) 1_555 1_555 1_555 1_555 yes N(4) C(14) C(13) C(12) 0.5(7) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(4) -3.0(5) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(6) -177.0(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -1.7(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(5) 0.7(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -0.5(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 176.4(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 18.8(6) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(2) C(9) 162.4(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(10) 31.4(6) 1_555 1_555 1_555 1_555 yes C(6) N(2) C(9) C(8) -4.9(5) 1_555 1_555 1_555 1_555 yes C(6) C(7) N(3) C(8) -12.6(5) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(10) C(11) 25.7(6) 1_555 1_555 1_555 1_555 yes C(7) N(3) C(8) C(9) -4.8(6) 1_555 1_555 1_555 1_555 yes C(7) C(6) N(2) C(9) -12.5(5) 1_555 1_555 1_555 1_555 yes C(7) C(10) N(4) C(14) -177.7(3) 1_555 1_555 1_555 1_555 yes C(7) C(10) C(11) C(12) 175.9(4) 1_555 1_555 1_555 1_555 yes C(8) N(3) C(7) C(10) 163.8(3) 1_555 1_555 1_555 1_555 yes C(10) N(4) C(14) C(13) 2.4(6) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) 0.1(6) 1_555 1_555 1_555 1_555 yes C(11) C(10) N(4) C(14) -4.2(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -1.7(7) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 179.8(4) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -177.2(4) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 173.5(4) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) -177.0(4) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) 176.4(3) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) -178.8(3) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) 168.9(4) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) -165.5(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 F(1) F(12) 2.976(6) . 2_555 ? F(1) O(4) 3.303(4) . 2_555 ? F(1) C(1) 3.304(5) . 2_555 ? F(1) N(1) 3.372(4) . 2_555 ? F(1) F(10) 3.472(7) . 2_555 ? F(1) C(2) 3.489(6) . 2_555 ? F(1) C(5) 3.573(6) . 2_555 ? F(2) F(16) 2.928(4) . 3_555 ? F(2) F(21) 3.043(5) . 3_555 ? F(2) C(2) 3.131(5) . 2_555 ? F(2) F(19) 3.138(5) . 3_555 ? F(2) C(3) 3.399(5) . 2_555 ? F(2) C(30) 3.596(6) . 3_555 ? F(3) F(19) 2.860(5) . 3_555 ? F(3) C(11) 3.158(5) . 2_555 ? F(3) C(3) 3.307(5) . 2_555 ? F(3) C(12) 3.336(5) . 2_555 ? F(3) C(4) 3.368(5) . 2_555 ? F(3) F(15) 3.382(5) . 4_445 ? F(3) F(21) 3.387(5) . 3_555 ? F(4) F(17) 2.890(3) . 1_565 ? F(4) C(9) 2.952(5) . 3_555 ? F(4) F(7) 2.969(4) . 3_555 ? F(4) C(8) 3.136(5) . 3_555 ? F(4) F(18) 3.200(4) . 1_565 ? F(4) C(29) 3.263(5) . 1_565 ? F(4) C(28) 3.294(4) . 1_565 ? F(4) C(27) 3.351(5) . 1_565 ? F(5) F(18) 2.827(4) . 3_555 ? F(5) O(6) 3.184(4) . 1_565 ? F(5) F(18) 3.204(4) . 1_565 ? F(5) C(28) 3.247(5) . 1_565 ? F(5) C(14) 3.292(5) . 1_565 ? F(5) F(16) 3.452(4) . 3_555 ? F(5) N(4) 3.507(4) . 1_565 ? F(6) F(22) 2.757(4) . 3_655 ? F(6) F(23) 2.847(4) . 3_655 ? F(6) F(7) 2.985(4) . 3_555 ? F(6) C(14) 3.263(5) . 1_565 ? F(6) C(34) 3.359(5) . 3_655 ? F(7) F(22) 3.158(4) . 1_455 ? F(7) F(14) 3.241(6) . 3_545 ? F(7) C(19) 3.491(6) . 3_555 ? F(8) F(14) 3.118(4) . 3_545 ? F(8) F(24) 3.350(4) . 3_555 ? F(8) F(19) 3.388(5) . 3_555 ? F(8) F(20) 3.400(5) . 3_555 ? F(8) C(32) 3.417(6) . 3_555 ? F(8) C(3) 3.434(5) . 1_455 ? F(9) C(8) 2.872(5) . 3_555 ? F(9) C(9) 3.156(5) . 3_555 ? F(9) C(31) 3.191(6) . 3_555 ? F(9) C(32) 3.194(6) . 3_555 ? F(9) C(33) 3.313(5) . 3_555 ? F(9) N(3) 3.378(4) . 3_555 ? F(9) F(24) 3.382(4) . 3_555 ? F(9) F(19) 3.420(5) . 3_555 ? F(9) O(7) 3.435(4) . 3_555 ? F(9) O(8) 3.589(4) . 3_555 ? F(10) C(13) 3.291(5) . 2_555 ? F(10) C(12) 3.311(5) . 2_555 ? F(11) F(20) 2.822(5) . 4_445 ? F(11) F(17) 3.347(5) . 3_545 ? F(12) F(17) 3.023(5) . 3_545 ? F(12) C(1) 3.385(5) . 2_545 ? F(12) F(16) 3.451(5) . 3_545 ? F(13) F(22) 3.034(4) . 3_645 ? F(13) C(4) 3.270(5) . 3_645 ? F(13) C(10) 3.480(4) . 3_645 ? F(13) C(11) 3.502(5) . 3_645 ? F(13) C(13) 3.506(5) . 3_645 ? F(13) C(12) 3.511(5) . 3_645 ? F(13) C(14) 3.516(5) . 3_645 ? F(13) N(4) 3.549(4) . 3_645 ? F(14) F(21) 3.054(4) . 2_544 ? F(14) F(20) 3.206(4) . 2_544 ? F(14) C(3) 3.559(5) . 3_645 ? F(15) F(20) 3.108(4) . 2_544 ? F(15) C(12) 3.188(5) . 3_645 ? F(15) F(19) 3.363(4) . 2_544 ? F(15) C(13) 3.452(5) . 3_645 ? F(15) F(21) 3.525(4) . 2_544 ? F(15) C(30) 3.581(5) . 2_544 ? F(16) C(17) 3.507(5) . 3_555 ? F(17) C(23) 3.075(5) . 3_545 ? F(17) O(4) 3.293(4) . 3_545 ? F(17) C(24) 3.369(6) . 3_545 ? F(17) C(22) 3.452(5) . 3_545 ? F(18) N(3) 3.164(4) . 3_545 ? F(18) O(6) 3.179(4) . 3_545 ? F(18) F(18) 3.282(5) . 3_545 ? F(18) C(7) 3.400(4) . 3_545 ? F(18) C(10) 3.429(4) . 3_545 ? F(18) C(8) 3.599(5) . 3_545 ? F(19) C(15) 3.334(7) . 3_555 ? F(19) C(21) 3.348(5) . 3_555 ? F(19) O(1) 3.415(4) . 3_555 ? F(19) C(16) 3.438(6) . 3_555 ? F(19) C(20) 3.556(6) . 3_555 ? F(23) C(1) 3.281(5) . 3_655 ? F(23) C(2) 3.408(5) . 3_655 ? F(24) F(24) 3.253(7) . 3_655 ? F(24) C(3) 3.311(5) . 3_655 ? F(24) C(4) 3.515(5) . 3_655 ? O(2) C(9) 3.393(4) . 3_555 ? O(2) C(8) 3.595(4) . 3_555 ? O(3) C(9) 3.250(4) . 3_555 ? O(3) C(8) 3.417(5) . 3_555 ? C(8) C(18) 3.461(5) . 3_555 ? #------------------------------------------------------------------------------ #===END data_DPPZ-Ni_ _database_code_CSD 180725 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C34 H14 F24 N4 O8 Ni2 ' _chemical_formula_moiety 'C34 H14 F24 N4 O8 Ni2 ' _chemical_formula_weight 1179.87 _chemical_melting_point ? #------------------------------------------------------------------------------ # 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 13.6123(7) _cell_length_b 19.486(1) _cell_length_c 16.861(1) _cell_angle_alpha 90 _cell_angle_beta 98.962(4) _cell_angle_gamma 90 _cell_volume 4417.7(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 43973 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 220.0 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'blue' _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.774 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.006 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.770 _exptl_absorpt_correction_T_max 0.927 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 35050 _diffrn_reflns_av_R_equivalents 0.077 _diffrn_reflns_theta_max 26.25 _diffrn_measured_fraction_theta_max 0.9606 _diffrn_reflns_theta_full 26.25 _diffrn_measured_fraction_theta_full 0.9606 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 0.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8574 _reflns_number_gt 4359 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0618 _refine_ls_wR_factor_ref 0.1969 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8569 _refine_ls_number_parameters 747 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.09400(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0151 _refine_diff_density_max 0.86 _refine_diff_density_min -0.88 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0015(4) _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) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ni' 'Ni' 0.339 1.112 ;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 Ni(1) Ni 0.43980(5) 0.15463(4) 0.16198(4) 0.0467(2) Uani 1.00 d . . . Ni(2) Ni 0.02259(5) 0.11695(4) 0.33402(4) 0.0438(2) Uani 1.00 d . . . F(1) F 0.7101(3) 0.2409(3) 0.0569(2) 0.125(2) Uani 1.00 d . . . F(2) F 0.8186(2) 0.1811(2) 0.1307(2) 0.076(1) Uani 1.00 d . . . F(3) F 0.7197(3) 0.1350(3) 0.0379(3) 0.149(2) Uani 1.00 d . . . F(4) F 0.6231(4) 0.1640(2) 0.4218(2) 0.106(2) Uani 1.00 d . . . F(5) F 0.7390(3) 0.2227(3) 0.3858(2) 0.137(2) Uani 1.00 d . . . F(6) F 0.5997(3) 0.2649(2) 0.3883(2) 0.100(1) Uani 1.00 d . . . F(7) F 0.5384(4) 0.3694(3) 0.0839(4) 0.166(2) Uani 1.00 d . . . F(8) F 0.4241(7) 0.3844(3) -0.0061(4) 0.202(3) Uani 1.00 d . . . F(9) F 0.4045(5) 0.3923(3) 0.1141(4) 0.199(2) Uani 1.00 d . . . F(10) F 0.2192(3) 0.1571(3) -0.1035(3) 0.121(2) Uani 1.00 d . . . F(11) F 0.3549(4) 0.1748(3) -0.1487(2) 0.117(2) Uani 1.00 d . . . F(12) F 0.3337(3) 0.0799(2) -0.0909(2) 0.098(1) Uani 1.00 d . . . F(13) F -0.3020(5) 0.0390(4) 0.3486(5) 0.113(3) Uani 0.65 d P . . F(13a) F -0.3251(9) 0.0151(10) 0.273(1) 0.151(6) Uani 0.35 d P . . F(14) F -0.2914(6) -0.0431(5) 0.2718(4) 0.160(3) Uani 0.65 d P . . F(14a) F -0.243(1) -0.0695(6) 0.309(1) 0.153(6) Uani 0.35 d P . . F(15) F -0.2079(5) -0.0402(3) 0.3896(4) 0.091(2) Uani 0.65 d P . . F(15a) F -0.265(1) 0.0120(9) 0.3838(8) 0.192(6) Uani 0.35 d P . . F(16) F 0.0430(4) 0.0076(3) 0.0963(2) 0.126(2) Uani 1.00 d . . . F(17) F -0.1083(4) -0.0123(3) 0.0634(2) 0.184(2) Uani 1.00 d . . . F(18) F -0.0511(3) 0.0863(2) 0.0511(2) 0.098(1) Uani 1.00 d . . . F(19) F -0.1521(3) 0.3165(2) 0.2507(3) 0.116(2) Uani 1.00 d . . . F(20) F -0.1063(4) 0.3714(2) 0.3560(3) 0.124(2) Uani 1.00 d . . . F(21) F -0.0051(4) 0.3560(2) 0.2749(3) 0.125(2) Uani 1.00 d . . . F(22) F 0.1731(4) 0.2059(4) 0.5772(3) 0.127(2) Uani 0.79 d P . . F(22a) F 0.126(1) 0.2794(9) 0.5700(10) 0.065(5) Uiso 0.21 d P . . F(23) F 0.0515(6) 0.2711(4) 0.5955(3) 0.167(3) Uani 0.79 d P . . F(23a) F -0.019(2) 0.226(2) 0.592(2) 0.134(8) Uiso 0.21 d P . . F(24) F 0.0476(6) 0.1672(5) 0.6082(3) 0.158(3) Uani 0.79 d P . . F(24a) F 0.114(2) 0.177(1) 0.598(1) 0.082(6) Uiso 0.21 d P . . O(1) O 0.5672(2) 0.1488(2) 0.1138(2) 0.054(1) Uani 1.00 d . . . O(2) O 0.5183(2) 0.1729(2) 0.2716(2) 0.055(1) Uani 1.00 d . . . O(3) O 0.4350(3) 0.2570(2) 0.1377(2) 0.064(1) Uani 1.00 d . . . O(4) O 0.3634(3) 0.1378(2) 0.0507(2) 0.057(1) Uani 1.00 d . . . O(5) O -0.1068(2) 0.0710(2) 0.3462(2) 0.051(1) Uani 1.00 d . . . O(6) O 0.0054(2) 0.0902(2) 0.2173(2) 0.0468(10) Uani 1.00 d . . . O(7) O -0.0400(3) 0.2092(2) 0.3027(2) 0.053(1) Uani 1.00 d . . . O(8) O 0.0452(3) 0.1467(2) 0.4506(2) 0.055(1) Uani 1.00 d . . . N(1) N 0.4208(3) 0.0518(2) 0.1807(3) 0.048(1) Uani 1.00 d . . . N(2) N 0.3139(3) 0.1562(2) 0.2168(2) 0.044(1) Uani 1.00 d . . . N(3) N 0.1647(3) 0.1478(2) 0.3080(2) 0.044(1) Uani 1.00 d . . . N(4) N 0.1074(3) 0.0301(2) 0.3673(2) 0.046(1) Uani 1.00 d . . . C(1) C 0.4645(5) 0.0009(4) 0.1433(4) 0.075(2) Uani 1.00 d . . . C(2) C 0.4260(5) -0.0631(4) 0.1312(5) 0.095(2) Uani 1.00 d . . . C(3) C 0.3385(5) -0.0786(4) 0.1588(5) 0.098(3) Uani 1.00 d . . . C(4) C 0.2926(5) -0.0287(3) 0.2003(4) 0.069(2) Uani 1.00 d . . . C(5) C 0.3367(3) 0.0357(3) 0.2104(3) 0.047(1) Uani 1.00 d . . . C(6) C 0.2898(3) 0.0941(3) 0.2454(3) 0.043(1) Uani 1.00 d . . . C(7) C 0.2205(3) 0.0917(3) 0.2987(3) 0.041(1) Uani 1.00 d . . . C(8) C 0.1857(4) 0.2067(3) 0.2751(3) 0.049(2) Uani 1.00 d . . . C(9) C 0.2662(4) 0.2121(3) 0.2332(3) 0.046(1) Uani 1.00 d . . . C(10) C 0.2002(4) 0.0323(3) 0.3494(3) 0.047(1) Uani 1.00 d . . . C(11) C 0.2715(4) -0.0143(3) 0.3819(4) 0.066(2) Uani 1.00 d . . . C(12) C 0.2468(5) -0.0650(4) 0.4318(4) 0.076(2) Uani 1.00 d . . . C(13) C 0.1514(5) -0.0679(4) 0.4478(4) 0.075(2) Uani 1.00 d . . . C(14) C 0.0843(4) -0.0199(3) 0.4159(3) 0.059(2) Uani 1.00 d . . . C(15) C 0.7259(4) 0.1797(4) 0.0938(4) 0.069(2) Uani 1.00 d . . . C(16) C 0.6498(4) 0.1705(3) 0.1502(3) 0.047(1) Uani 1.00 d . . . C(17) C 0.6755(4) 0.1876(3) 0.2289(3) 0.050(2) Uani 1.00 d . . . C(18) C 0.6090(4) 0.1875(3) 0.2836(3) 0.046(1) Uani 1.00 d . . . C(19) C 0.6458(4) 0.2093(3) 0.3703(3) 0.057(2) Uani 1.00 d . . . C(20) C 0.4446(6) 0.3575(4) 0.0652(6) 0.102(3) Uani 1.00 d . . . C(21) C 0.4214(4) 0.2808(3) 0.0676(4) 0.063(2) Uani 1.00 d . . . C(22) C 0.3885(4) 0.2467(3) -0.0042(4) 0.068(2) Uani 1.00 d . . . C(23) C 0.3606(4) 0.1782(3) -0.0063(3) 0.053(2) Uani 1.00 d . . . C(24) C 0.3165(5) 0.1471(4) -0.0877(4) 0.079(2) Uani 1.00 d . . . C(25) C -0.2422(5) -0.0048(4) 0.3223(4) 0.070(2) Uani 1.00 d . . . C(26) C -0.1551(4) 0.0338(3) 0.2937(3) 0.051(2) Uani 1.00 d . . . C(27) C -0.1376(4) 0.0209(3) 0.2169(3) 0.058(2) Uani 1.00 d . . . C(28) C -0.0598(4) 0.0500(3) 0.1841(3) 0.049(2) Uani 1.00 d . . . C(29) C -0.0481(5) 0.0321(4) 0.0966(4) 0.073(2) Uani 1.00 d . . . C(30) C -0.0772(5) 0.3252(3) 0.3060(4) 0.070(2) Uani 1.00 d . . . C(31) C -0.0386(4) 0.2594(3) 0.3491(3) 0.052(2) Uani 1.00 d . . . C(32) C -0.0031(4) 0.2638(3) 0.4295(4) 0.062(2) Uani 1.00 d . . . C(33) C 0.0364(4) 0.2066(3) 0.4742(3) 0.057(2) Uani 1.00 d . . . C(34) C 0.0762(6) 0.2186(4) 0.5633(4) 0.086(3) Uani 1.00 d . . . H(1) H 0.513(3) 0.014(2) 0.123(3) 0.040(10) Uiso 1.00 calc . . . H(2) H 0.455(5) -0.109(4) 0.101(4) 0.11(1) Uiso 1.00 calc . . . H(3) H 0.312(5) -0.133(4) 0.158(4) 0.120(10) Uiso 1.00 calc . . . H(4) H 0.269(9) -0.062(7) 0.246(7) 0.257(5) Uiso 1.00 calc . . . H(5) H 0.144(3) 0.249(3) 0.284(3) 0.052(10) Uiso 1.00 calc . . . H(6) H 0.285(3) 0.252(3) 0.216(3) 0.05(1) Uiso 1.00 calc . . . H(7) H 0.332(3) -0.015(2) 0.376(2) 0.028(9) Uiso 1.00 calc . . . H(8) H 0.304(4) -0.097(3) 0.456(3) 0.08(1) Uiso 1.00 calc . . . H(9) H 0.142(4) -0.097(3) 0.488(3) 0.05(1) Uiso 1.00 calc . . . H(10) H 0.021(3) -0.019(2) 0.425(3) 0.039(9) Uiso 1.00 calc . . . H(11) H 0.736(3) 0.198(2) 0.247(3) 0.042(10) Uiso 1.00 calc . . . H(12) H 0.396(5) 0.280(3) -0.054(4) 0.10(1) Uiso 1.00 calc . . . H(13) H -0.178(4) -0.001(3) 0.184(3) 0.07(1) Uiso 1.00 calc . . . H(14) H -0.018(4) 0.304(3) 0.460(4) 0.09(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 Ni(1) 0.0407(3) 0.0549(4) 0.0442(4) -0.0076(3) 0.0053(3) -0.0025(3) Ni(2) 0.0452(3) 0.0478(4) 0.0393(3) -0.0015(3) 0.0097(3) -0.0055(3) F(1) 0.100(3) 0.184(5) 0.096(3) 0.015(3) 0.033(2) 0.079(3) F(2) 0.042(2) 0.121(3) 0.066(2) -0.006(2) 0.010(1) 0.003(2) F(3) 0.081(2) 0.272(6) 0.102(3) -0.054(3) 0.047(2) -0.116(3) F(4) 0.166(4) 0.100(3) 0.045(2) -0.026(3) -0.001(2) 0.014(2) F(5) 0.063(2) 0.291(7) 0.056(2) -0.041(3) 0.003(2) -0.062(3) F(6) 0.130(3) 0.094(3) 0.070(2) 0.014(3) -0.006(2) -0.035(2) F(7) 0.139(4) 0.087(3) 0.288(7) -0.049(3) 0.086(4) -0.025(4) F(8) 0.343(10) 0.075(4) 0.176(6) -0.031(5) 0.002(6) 0.050(4) F(9) 0.259(5) 0.066(3) 0.329(6) 0.014(3) 0.221(4) -0.013(4) F(10) 0.075(3) 0.170(5) 0.105(3) 0.024(3) -0.026(2) -0.015(3) F(11) 0.142(4) 0.158(4) 0.048(2) 0.004(3) 0.011(2) 0.015(3) F(12) 0.121(3) 0.099(3) 0.066(2) 0.018(3) -0.008(2) -0.016(2) F(13) 0.075(3) 0.126(6) 0.155(6) 0.027(4) 0.066(3) 0.051(5) F(13a) 0.058(7) 0.21(2) 0.18(1) -0.054(8) 0.003(8) 0.09(1) F(14) 0.199(6) 0.217(7) 0.078(4) -0.166(5) 0.063(4) -0.057(5) F(14a) 0.17(1) 0.032(6) 0.29(2) -0.008(7) 0.14(1) 0.028(9) F(15) 0.092(4) 0.078(4) 0.104(5) -0.017(3) 0.022(3) 0.040(4) F(15a) 0.25(1) 0.24(1) 0.107(8) -0.204(9) 0.122(7) -0.109(9) F(16) 0.171(4) 0.137(4) 0.081(3) 0.065(3) 0.048(2) -0.013(3) F(17) 0.260(5) 0.234(5) 0.077(2) -0.173(4) 0.085(3) -0.092(3) F(18) 0.159(4) 0.096(3) 0.047(2) 0.019(3) 0.038(2) 0.008(2) F(19) 0.106(3) 0.081(3) 0.137(4) 0.006(2) -0.059(3) 0.012(3) F(20) 0.154(4) 0.081(3) 0.131(4) 0.053(3) -0.001(3) -0.017(3) F(21) 0.104(3) 0.096(3) 0.178(5) 0.001(3) 0.033(3) 0.052(3) F(22) 0.076(4) 0.222(7) 0.072(3) 0.001(4) -0.025(3) -0.035(4) F(23) 0.222(7) 0.177(6) 0.080(4) 0.100(5) -0.047(4) -0.087(3) F(24) 0.192(7) 0.241(9) 0.042(3) -0.063(6) 0.018(4) -0.011(4) O(1) 0.045(2) 0.076(3) 0.040(2) -0.006(2) 0.004(2) -0.002(2) O(2) 0.042(2) 0.074(3) 0.048(2) -0.011(2) 0.009(2) -0.006(2) O(3) 0.064(2) 0.054(2) 0.078(3) -0.010(2) 0.021(2) -0.001(2) O(4) 0.052(2) 0.068(3) 0.047(2) -0.009(2) -0.004(2) 0.006(2) O(5) 0.051(2) 0.068(3) 0.037(2) -0.006(2) 0.014(1) -0.010(2) O(6) 0.049(2) 0.056(2) 0.037(2) -0.005(2) 0.012(1) -0.005(2) O(7) 0.052(2) 0.062(2) 0.046(2) 0.006(2) 0.005(2) -0.010(2) O(8) 0.057(2) 0.061(2) 0.045(2) 0.001(2) 0.004(2) -0.014(2) N(1) 0.037(2) 0.054(3) 0.054(3) 0.001(2) 0.009(2) -0.004(2) N(2) 0.040(2) 0.043(2) 0.048(2) -0.005(2) 0.003(2) -0.006(2) N(3) 0.043(2) 0.046(3) 0.044(2) 0.000(2) 0.005(2) -0.002(2) N(4) 0.052(2) 0.055(3) 0.034(2) -0.003(2) 0.014(2) -0.003(2) C(1) 0.058(3) 0.073(5) 0.102(5) 0.001(3) 0.037(3) -0.008(4) C(2) 0.087(4) 0.064(4) 0.148(6) -0.006(4) 0.060(4) -0.037(4) C(3) 0.079(4) 0.062(4) 0.165(7) -0.012(4) 0.058(4) -0.035(5) C(4) 0.070(4) 0.047(3) 0.095(5) -0.014(3) 0.026(3) -0.014(3) C(5) 0.040(3) 0.050(3) 0.054(3) 0.005(2) 0.012(2) -0.002(3) C(6) 0.037(3) 0.047(3) 0.042(3) -0.004(2) -0.002(2) -0.004(2) C(7) 0.033(2) 0.045(3) 0.043(3) 0.001(2) 0.001(2) 0.001(2) C(8) 0.055(3) 0.043(3) 0.048(3) 0.000(3) 0.006(2) -0.005(3) C(9) 0.045(3) 0.048(3) 0.048(3) -0.010(2) 0.013(2) 0.000(3) C(10) 0.048(3) 0.053(3) 0.040(3) 0.005(2) 0.008(2) -0.003(3) C(11) 0.051(3) 0.070(4) 0.080(4) 0.017(3) 0.015(3) 0.020(3) C(12) 0.076(4) 0.074(4) 0.075(4) 0.014(3) 0.008(3) 0.038(4) C(13) 0.085(4) 0.076(5) 0.066(4) 0.008(4) 0.019(3) 0.037(3) C(14) 0.063(3) 0.073(4) 0.044(3) 0.003(3) 0.017(3) 0.011(3) C(15) 0.049(3) 0.113(6) 0.044(3) -0.003(3) 0.002(3) 0.012(4) C(16) 0.038(3) 0.063(4) 0.039(3) 0.000(2) 0.005(2) 0.001(3) C(17) 0.037(3) 0.070(4) 0.041(3) -0.005(3) 0.003(2) -0.001(3) C(18) 0.054(3) 0.047(3) 0.036(3) -0.005(2) 0.005(2) -0.004(2) C(19) 0.052(3) 0.070(4) 0.049(3) -0.014(3) 0.006(2) -0.007(3) C(20) 0.105(5) 0.066(5) 0.153(7) 0.010(4) 0.074(4) 0.028(5) C(21) 0.048(3) 0.056(4) 0.092(4) 0.000(3) 0.032(3) 0.007(3) C(22) 0.067(4) 0.063(4) 0.075(4) 0.012(3) 0.020(3) 0.022(3) C(23) 0.044(3) 0.071(4) 0.044(3) 0.006(3) 0.005(2) 0.007(3) C(24) 0.079(4) 0.107(6) 0.045(4) 0.016(4) -0.005(3) -0.002(4) C(25) 0.063(4) 0.094(5) 0.057(4) -0.026(3) 0.016(3) -0.006(4) C(26) 0.057(3) 0.055(3) 0.042(3) -0.011(3) 0.009(2) 0.001(3) C(27) 0.067(3) 0.070(4) 0.038(3) -0.026(3) 0.010(2) -0.014(3) C(28) 0.060(3) 0.048(3) 0.041(3) 0.003(3) 0.009(2) -0.006(3) C(29) 0.085(4) 0.081(5) 0.059(4) -0.012(4) 0.036(3) -0.019(4) C(30) 0.067(4) 0.055(4) 0.089(5) 0.001(3) 0.017(3) -0.004(4) C(31) 0.043(3) 0.057(3) 0.054(3) 0.004(3) 0.004(2) 0.000(3) C(32) 0.060(3) 0.058(4) 0.066(4) 0.008(3) 0.004(3) -0.025(3) C(33) 0.043(3) 0.077(4) 0.049(3) -0.002(3) 0.005(2) -0.023(3) C(34) 0.101(5) 0.102(6) 0.054(4) 0.009(5) 0.005(4) -0.011(4) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni(1) O(1) 2.030(4) . . yes Ni(1) O(2) 2.017(3) . . yes Ni(1) O(3) 2.036(4) . . yes Ni(1) O(4) 2.026(4) . . yes Ni(1) N(1) 2.051(4) . . yes Ni(1) N(2) 2.070(4) . . yes Ni(2) O(5) 2.014(3) . . yes Ni(2) O(6) 2.014(3) . . yes Ni(2) O(7) 2.024(4) . . yes Ni(2) O(8) 2.026(4) . . yes Ni(2) N(3) 2.136(4) . . yes Ni(2) N(4) 2.076(4) . . yes F(1) C(15) 1.346(8) . . yes F(2) C(15) 1.317(6) . . yes F(3) C(15) 1.276(8) . . yes F(4) C(19) 1.310(7) . . yes F(5) C(19) 1.282(6) . . yes F(6) C(19) 1.310(7) . . yes F(7) C(20) 1.287(9) . . yes F(8) C(20) 1.30(1) . . yes F(9) C(20) 1.255(9) . . yes F(10) C(24) 1.324(8) . . yes F(11) C(24) 1.339(8) . . yes F(12) C(24) 1.333(8) . . yes F(13) F(13a) 1.35(2) . . yes F(13) F(15a) 0.89(2) . . yes F(13) C(25) 1.305(10) . . yes F(13a) F(14) 1.22(2) . . yes F(13a) C(25) 1.35(1) . . yes F(14) F(14a) 0.99(2) . . yes F(14) C(25) 1.246(9) . . yes F(14a) F(15) 1.47(2) . . yes F(14a) C(25) 1.28(1) . . yes F(15) F(15a) 1.27(2) . . yes F(15) C(25) 1.348(9) . . yes F(15a) C(25) 1.17(1) . . yes F(16) C(29) 1.330(8) . . yes F(17) C(29) 1.260(8) . . yes F(18) C(29) 1.301(8) . . yes F(19) C(30) 1.281(7) . . yes F(20) C(30) 1.337(8) . . yes F(21) C(30) 1.326(8) . . yes F(22) F(22a) 1.57(2) . . yes F(22) F(24a) 1.08(2) . . yes F(22) C(34) 1.327(9) . . yes F(22a) F(23) 1.17(2) . . yes F(22a) C(34) 1.36(2) . . yes F(23) F(23a) 1.29(3) . . yes F(23) C(34) 1.228(9) . . yes F(23a) F(24) 1.46(3) . . yes F(23a) C(34) 1.46(3) . . yes F(24) F(24a) 0.96(2) . . yes F(24) C(34) 1.35(1) . . yes F(24a) C(34) 1.08(2) . . yes O(1) C(16) 1.267(6) . . yes O(2) C(18) 1.252(6) . . yes O(3) C(21) 1.257(7) . . yes O(4) C(23) 1.238(7) . . yes O(5) C(26) 1.250(6) . . yes O(6) C(28) 1.248(6) . . yes O(7) C(31) 1.250(6) . . yes O(8) C(33) 1.246(7) . . yes N(1) C(1) 1.360(8) . . yes N(1) C(5) 1.356(6) . . yes N(2) C(6) 1.361(6) . . yes N(2) C(9) 1.320(7) . . yes N(3) C(7) 1.352(6) . . yes N(3) C(8) 1.325(7) . . yes N(4) C(10) 1.345(6) . . yes N(4) C(14) 1.342(7) . . yes C(1) C(2) 1.357(9) . . yes C(2) C(3) 1.378(9) . . yes C(3) C(4) 1.401(9) . . yes C(4) C(5) 1.390(8) . . yes C(5) C(6) 1.471(7) . . yes C(6) C(7) 1.401(7) . . yes C(7) C(10) 1.491(7) . . yes C(8) C(9) 1.398(7) . . yes C(10) C(11) 1.379(8) . . yes C(11) C(12) 1.373(9) . . yes C(12) C(13) 1.367(9) . . yes C(13) C(14) 1.358(9) . . yes C(15) C(16) 1.522(8) . . yes C(16) C(17) 1.360(7) . . yes C(17) C(18) 1.390(7) . . yes C(18) C(19) 1.529(7) . . yes C(20) C(21) 1.529(9) . . yes C(21) C(22) 1.392(9) . . yes C(22) C(23) 1.387(9) . . yes C(23) C(24) 1.534(8) . . yes C(25) C(26) 1.543(8) . . yes C(26) C(27) 1.375(7) . . yes C(27) C(28) 1.391(8) . . yes C(28) C(29) 1.548(8) . . yes C(30) C(31) 1.526(8) . . yes C(31) C(32) 1.369(8) . . yes C(32) C(33) 1.404(8) . . yes C(33) C(34) 1.534(8) . . 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) Ni(1) O(2) 90.8(1) . 1_555 1_555 yes O(1) Ni(1) O(3) 88.7(2) . 1_555 1_555 yes O(1) Ni(1) O(4) 88.1(1) . 1_555 1_555 yes O(1) Ni(1) N(1) 98.2(2) . 1_555 1_555 yes O(1) Ni(1) N(2) 176.3(2) . 1_555 1_555 yes O(2) Ni(1) O(3) 90.4(2) . 1_555 1_555 yes O(2) Ni(1) O(4) 178.6(2) . 1_555 1_555 yes O(2) Ni(1) N(1) 95.3(2) . 1_555 1_555 yes O(2) Ni(1) N(2) 86.9(1) . 1_555 1_555 yes O(3) Ni(1) O(4) 88.7(2) . 1_555 1_555 yes O(3) Ni(1) N(1) 170.9(2) . 1_555 1_555 yes O(3) Ni(1) N(2) 94.2(2) . 1_555 1_555 yes O(4) Ni(1) N(1) 85.7(2) . 1_555 1_555 yes O(4) Ni(1) N(2) 94.3(2) . 1_555 1_555 yes N(1) Ni(1) N(2) 79.2(2) . 1_555 1_555 yes O(5) Ni(2) O(6) 90.8(1) . 1_555 1_555 yes O(5) Ni(2) O(7) 94.7(2) . 1_555 1_555 yes O(5) Ni(2) O(8) 91.8(1) . 1_555 1_555 yes O(5) Ni(2) N(3) 168.6(2) . 1_555 1_555 yes O(5) Ni(2) N(4) 93.9(2) . 1_555 1_555 yes O(6) Ni(2) O(7) 89.7(1) . 1_555 1_555 yes O(6) Ni(2) O(8) 177.3(1) . 1_555 1_555 yes O(6) Ni(2) N(3) 81.0(1) . 1_555 1_555 yes O(6) Ni(2) N(4) 91.6(1) . 1_555 1_555 yes O(7) Ni(2) O(8) 89.6(1) . 1_555 1_555 yes O(7) Ni(2) N(3) 93.1(2) . 1_555 1_555 yes O(7) Ni(2) N(4) 171.2(2) . 1_555 1_555 yes O(8) Ni(2) N(3) 96.5(2) . 1_555 1_555 yes O(8) Ni(2) N(4) 88.7(2) . 1_555 1_555 yes N(3) Ni(2) N(4) 78.5(2) . 1_555 1_555 yes F(13a) F(13) F(15a) 116(1) . 1_555 1_555 yes F(13a) F(13) C(25) 61.2(8) . 1_555 1_555 yes F(15a) F(13) C(25) 61(1) . 1_555 1_555 yes F(13) F(13a) F(14) 107(1) . 1_555 1_555 yes F(13) F(13a) C(25) 57.8(8) . 1_555 1_555 yes F(14) F(13a) C(25) 57.6(8) . 1_555 1_555 yes F(13a) F(14) F(14a) 133(1) . 1_555 1_555 yes F(13a) F(14) C(25) 66.3(9) . 1_555 1_555 yes F(14a) F(14) C(25) 68(1) . 1_555 1_555 yes F(14) F(14a) F(15) 118(1) . 1_555 1_555 yes F(14) F(14a) C(25) 65.2(9) . 1_555 1_555 yes F(15) F(14a) C(25) 58.1(8) . 1_555 1_555 yes F(14a) F(15) F(15a) 97.7(9) . 1_555 1_555 yes F(14a) F(15) C(25) 53.6(6) . 1_555 1_555 yes F(15a) F(15) C(25) 53.1(7) . 1_555 1_555 yes F(13) F(15a) F(15) 143(1) . 1_555 1_555 yes F(13) F(15a) C(25) 77(1) . 1_555 1_555 yes F(15) F(15a) C(25) 66(1) . 1_555 1_555 yes F(22a) F(22) F(24a) 100(1) . 1_555 1_555 yes F(22a) F(22) C(34) 55.2(7) . 1_555 1_555 yes F(24a) F(22) C(34) 51(1) . 1_555 1_555 yes F(22) F(22a) F(23) 102(1) . 1_555 1_555 yes F(22) F(22a) C(34) 53.4(7) . 1_555 1_555 yes F(23) F(22a) C(34) 57.6(9) . 1_555 1_555 yes F(22a) F(23) F(23a) 139(1) . 1_555 1_555 yes F(22a) F(23) C(34) 69.0(10) . 1_555 1_555 yes F(23a) F(23) C(34) 70(1) . 1_555 1_555 yes F(23) F(23a) F(24) 95(1) . 1_555 1_555 yes F(23) F(23a) C(34) 52(1) . 1_555 1_555 yes F(24) F(23a) C(34) 54(1) . 1_555 1_555 yes F(23a) F(24) F(24a) 112(1) . 1_555 1_555 yes F(23a) F(24) C(34) 62(1) . 1_555 1_555 yes F(24a) F(24) C(34) 52(1) . 1_555 1_555 yes F(22) F(24a) F(24) 158(2) . 1_555 1_555 yes F(22) F(24a) C(34) 75(1) . 1_555 1_555 yes F(24) F(24a) C(34) 82(1) . 1_555 1_555 yes Ni(1) O(1) C(16) 122.4(3) . 1_555 1_555 yes Ni(1) O(2) C(18) 123.8(3) . 1_555 1_555 yes Ni(1) O(3) C(21) 123.1(4) . 1_555 1_555 yes Ni(1) O(4) C(23) 124.4(4) . 1_555 1_555 yes Ni(2) O(5) C(26) 123.9(3) . 1_555 1_555 yes Ni(2) O(6) C(28) 124.6(3) . 1_555 1_555 yes Ni(2) O(7) C(31) 124.5(3) . 1_555 1_555 yes Ni(2) O(8) C(33) 124.8(4) . 1_555 1_555 yes Ni(1) N(1) C(1) 124.4(4) . 1_555 1_555 yes Ni(1) N(1) C(5) 114.6(3) . 1_555 1_555 yes C(1) N(1) C(5) 117.3(5) . 1_555 1_555 yes Ni(1) N(2) C(6) 114.0(3) . 1_555 1_555 yes Ni(1) N(2) C(9) 125.0(3) . 1_555 1_555 yes C(6) N(2) C(9) 120.5(4) . 1_555 1_555 yes Ni(2) N(3) C(7) 109.9(3) . 1_555 1_555 yes Ni(2) N(3) C(8) 126.2(3) . 1_555 1_555 yes C(7) N(3) C(8) 119.3(4) . 1_555 1_555 yes Ni(2) N(4) C(10) 114.6(3) . 1_555 1_555 yes Ni(2) N(4) C(14) 125.7(4) . 1_555 1_555 yes C(10) N(4) C(14) 118.5(5) . 1_555 1_555 yes N(1) C(1) C(2) 123.6(6) . 1_555 1_555 yes C(1) C(2) C(3) 119.0(7) . 1_555 1_555 yes C(2) C(3) C(4) 119.5(6) . 1_555 1_555 yes C(3) C(4) C(5) 118.1(6) . 1_555 1_555 yes N(1) C(5) C(4) 122.4(5) . 1_555 1_555 yes N(1) C(5) C(6) 114.4(5) . 1_555 1_555 yes C(4) C(5) C(6) 122.8(5) . 1_555 1_555 yes N(2) C(6) C(5) 113.7(4) . 1_555 1_555 yes N(2) C(6) C(7) 118.6(5) . 1_555 1_555 yes C(5) C(6) C(7) 127.5(5) . 1_555 1_555 yes N(3) C(7) C(6) 119.6(5) . 1_555 1_555 yes N(3) C(7) C(10) 113.8(4) . 1_555 1_555 yes C(6) C(7) C(10) 126.6(5) . 1_555 1_555 yes N(3) C(8) C(9) 120.9(5) . 1_555 1_555 yes N(2) C(9) C(8) 119.5(5) . 1_555 1_555 yes N(4) C(10) C(7) 114.7(4) . 1_555 1_555 yes N(4) C(10) C(11) 121.2(5) . 1_555 1_555 yes C(7) C(10) C(11) 123.9(5) . 1_555 1_555 yes C(10) C(11) C(12) 119.5(6) . 1_555 1_555 yes C(11) C(12) C(13) 118.8(6) . 1_555 1_555 yes C(12) C(13) C(14) 119.7(6) . 1_555 1_555 yes N(4) C(14) C(13) 122.3(6) . 1_555 1_555 yes F(1) C(15) F(2) 105.8(5) . 1_555 1_555 yes F(1) C(15) F(3) 106.0(5) . 1_555 1_555 yes F(1) C(15) C(16) 108.6(5) . 1_555 1_555 yes F(2) C(15) F(3) 108.1(5) . 1_555 1_555 yes F(2) C(15) C(16) 113.7(5) . 1_555 1_555 yes F(3) C(15) C(16) 114.1(6) . 1_555 1_555 yes O(1) C(16) C(15) 112.0(4) . 1_555 1_555 yes O(1) C(16) C(17) 128.9(5) . 1_555 1_555 yes C(15) C(16) C(17) 119.0(5) . 1_555 1_555 yes C(16) C(17) C(18) 123.5(5) . 1_555 1_555 yes O(2) C(18) C(17) 128.4(5) . 1_555 1_555 yes O(2) C(18) C(19) 112.7(4) . 1_555 1_555 yes C(17) C(18) C(19) 118.9(5) . 1_555 1_555 yes F(4) C(19) F(5) 109.2(5) . 1_555 1_555 yes F(4) C(19) F(6) 103.5(5) . 1_555 1_555 yes F(4) C(19) C(18) 111.7(5) . 1_555 1_555 yes F(5) C(19) F(6) 106.2(5) . 1_555 1_555 yes F(5) C(19) C(18) 114.8(5) . 1_555 1_555 yes F(6) C(19) C(18) 110.7(5) . 1_555 1_555 yes F(7) C(20) F(8) 102.5(7) . 1_555 1_555 yes F(7) C(20) F(9) 105.0(8) . 1_555 1_555 yes F(7) C(20) C(21) 111.7(6) . 1_555 1_555 yes F(8) C(20) F(9) 109.6(7) . 1_555 1_555 yes F(8) C(20) C(21) 113.7(7) . 1_555 1_555 yes F(9) C(20) C(21) 113.5(6) . 1_555 1_555 yes O(3) C(21) C(20) 112.6(6) . 1_555 1_555 yes O(3) C(21) C(22) 128.5(6) . 1_555 1_555 yes C(20) C(21) C(22) 118.9(6) . 1_555 1_555 yes C(21) C(22) C(23) 122.1(6) . 1_555 1_555 yes O(4) C(23) C(22) 128.1(5) . 1_555 1_555 yes O(4) C(23) C(24) 113.8(6) . 1_555 1_555 yes C(22) C(23) C(24) 118.1(6) . 1_555 1_555 yes F(10) C(24) F(11) 106.5(5) . 1_555 1_555 yes F(10) C(24) F(12) 108.2(6) . 1_555 1_555 yes F(10) C(24) C(23) 111.3(6) . 1_555 1_555 yes F(11) C(24) F(12) 105.8(6) . 1_555 1_555 yes F(11) C(24) C(23) 112.5(6) . 1_555 1_555 yes F(12) C(24) C(23) 112.2(5) . 1_555 1_555 yes F(13) C(25) F(13a) 61.1(9) . 1_555 1_555 yes F(13) C(25) F(14) 109.1(7) . 1_555 1_555 yes F(13) C(25) F(14a) 135.7(9) . 1_555 1_555 yes F(13) C(25) F(15) 101.6(6) . 1_555 1_555 yes F(13) C(25) F(15a) 41(1) . 1_555 1_555 yes F(13) C(25) C(26) 109.8(6) . 1_555 1_555 yes F(13a) C(25) F(14) 56.0(9) . 1_555 1_555 yes F(13a) C(25) F(14a) 101(1) . 1_555 1_555 yes F(13a) C(25) F(15) 144.3(8) . 1_555 1_555 yes F(13a) C(25) F(15a) 98(1) . 1_555 1_555 yes F(13a) C(25) C(26) 106.1(8) . 1_555 1_555 yes F(14) C(25) F(14a) 46.1(9) . 1_555 1_555 yes F(14) C(25) F(15) 110.4(7) . 1_555 1_555 yes F(14) C(25) F(15a) 125.7(9) . 1_555 1_555 yes F(14) C(25) C(26) 115.8(6) . 1_555 1_555 yes F(14a) C(25) F(15) 68.2(9) . 1_555 1_555 yes F(14a) C(25) F(15a) 115(1) . 1_555 1_555 yes F(14a) C(25) C(26) 114.2(9) . 1_555 1_555 yes F(15) C(25) F(15a) 60(1) . 1_555 1_555 yes F(15) C(25) C(26) 109.3(5) . 1_555 1_555 yes F(15a) C(25) C(26) 117.5(9) . 1_555 1_555 yes O(5) C(26) C(25) 113.9(5) . 1_555 1_555 yes O(5) C(26) C(27) 128.6(5) . 1_555 1_555 yes C(25) C(26) C(27) 117.4(5) . 1_555 1_555 yes C(26) C(27) C(28) 123.6(5) . 1_555 1_555 yes O(6) C(28) C(27) 127.6(5) . 1_555 1_555 yes O(6) C(28) C(29) 113.5(5) . 1_555 1_555 yes C(27) C(28) C(29) 118.9(5) . 1_555 1_555 yes F(16) C(29) F(17) 107.1(6) . 1_555 1_555 yes F(16) C(29) F(18) 103.5(5) . 1_555 1_555 yes F(16) C(29) C(28) 108.5(5) . 1_555 1_555 yes F(17) C(29) F(18) 109.7(6) . 1_555 1_555 yes F(17) C(29) C(28) 114.9(5) . 1_555 1_555 yes F(18) C(29) C(28) 112.3(5) . 1_555 1_555 yes F(19) C(30) F(20) 105.6(5) . 1_555 1_555 yes F(19) C(30) F(21) 109.1(6) . 1_555 1_555 yes F(19) C(30) C(31) 114.3(5) . 1_555 1_555 yes F(20) C(30) F(21) 104.8(6) . 1_555 1_555 yes F(20) C(30) C(31) 112.3(6) . 1_555 1_555 yes F(21) C(30) C(31) 110.3(5) . 1_555 1_555 yes O(7) C(31) C(30) 112.9(5) . 1_555 1_555 yes O(7) C(31) C(32) 129.5(5) . 1_555 1_555 yes C(30) C(31) C(32) 117.5(6) . 1_555 1_555 yes C(31) C(32) C(33) 121.9(6) . 1_555 1_555 yes O(8) C(33) C(32) 128.3(5) . 1_555 1_555 yes O(8) C(33) C(34) 114.8(6) . 1_555 1_555 yes C(32) C(33) C(34) 116.9(6) . 1_555 1_555 yes F(22) C(34) F(22a) 71.4(9) . 1_555 1_555 yes F(22) C(34) F(23) 114.2(8) . 1_555 1_555 yes F(22) C(34) F(23a) 150(1) . 1_555 1_555 yes F(22) C(34) F(24) 97.4(7) . 1_555 1_555 yes F(22) C(34) F(24a) 52(1) . 1_555 1_555 yes F(22) C(34) C(33) 109.5(6) . 1_555 1_555 yes F(22a) C(34) F(23) 53.4(8) . 1_555 1_555 yes F(22a) C(34) F(23a) 109(1) . 1_555 1_555 yes F(22a) C(34) F(24) 141.6(9) . 1_555 1_555 yes F(22a) C(34) F(24a) 114(1) . 1_555 1_555 yes F(22a) C(34) C(33) 108.0(9) . 1_555 1_555 yes F(23) C(34) F(23a) 56(1) . 1_555 1_555 yes F(23) C(34) F(24) 104.4(8) . 1_555 1_555 yes F(23) C(34) F(24a) 121(1) . 1_555 1_555 yes F(23) C(34) C(33) 118.7(7) . 1_555 1_555 yes F(23a) C(34) F(24) 62(1) . 1_555 1_555 yes F(23a) C(34) F(24a) 105(1) . 1_555 1_555 yes F(23a) C(34) C(33) 98(1) . 1_555 1_555 yes F(24) C(34) F(24a) 45(1) . 1_555 1_555 yes F(24) C(34) C(33) 110.3(7) . 1_555 1_555 yes F(24a) C(34) C(33) 118(1) . 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ni(1) O(1) C(16) C(15) -163.3(4) 1_555 1_555 1_555 1_555 yes Ni(1) O(1) C(16) C(17) 14.5(8) 1_555 1_555 1_555 1_555 yes Ni(1) O(2) C(18) C(17) -7.0(8) 1_555 1_555 1_555 1_555 yes Ni(1) O(2) C(18) C(19) 171.3(4) 1_555 1_555 1_555 1_555 yes Ni(1) O(3) C(21) C(20) -166.8(4) 1_555 1_555 1_555 1_555 yes Ni(1) O(3) C(21) C(22) 13.7(8) 1_555 1_555 1_555 1_555 yes Ni(1) O(4) C(23) C(22) -14.9(8) 1_555 1_555 1_555 1_555 yes Ni(1) O(4) C(23) C(24) 167.7(4) 1_555 1_555 1_555 1_555 yes Ni(1) N(1) C(1) C(2) -154.0(6) 1_555 1_555 1_555 1_555 yes Ni(1) N(1) C(5) C(4) 156.2(5) 1_555 1_555 1_555 1_555 yes Ni(1) N(1) C(5) C(6) -16.7(5) 1_555 1_555 1_555 1_555 yes Ni(1) N(2) C(6) C(5) -18.3(5) 1_555 1_555 1_555 1_555 yes Ni(1) N(2) C(6) C(7) 165.9(3) 1_555 1_555 1_555 1_555 yes Ni(1) N(2) C(9) C(8) -175.8(4) 1_555 1_555 1_555 1_555 yes Ni(2) O(5) C(26) C(25) 170.6(4) 1_555 1_555 1_555 1_555 yes Ni(2) O(5) C(26) C(27) -6.1(9) 1_555 1_555 1_555 1_555 yes Ni(2) O(6) C(28) C(27) 6.2(8) 1_555 1_555 1_555 1_555 yes Ni(2) O(6) C(28) C(29) -173.3(4) 1_555 1_555 1_555 1_555 yes Ni(2) O(7) C(31) C(30) 171.0(3) 1_555 1_555 1_555 1_555 yes Ni(2) O(7) C(31) C(32) -4.9(8) 1_555 1_555 1_555 1_555 yes Ni(2) O(8) C(33) C(32) 9.6(8) 1_555 1_555 1_555 1_555 yes Ni(2) O(8) C(33) C(34) -169.0(4) 1_555 1_555 1_555 1_555 yes Ni(2) N(3) C(7) C(6) 148.2(4) 1_555 1_555 1_555 1_555 yes Ni(2) N(3) C(7) C(10) -32.3(5) 1_555 1_555 1_555 1_555 yes Ni(2) N(3) C(8) C(9) -155.2(4) 1_555 1_555 1_555 1_555 yes Ni(2) N(4) C(10) C(7) -8.4(5) 1_555 1_555 1_555 1_555 yes Ni(2) N(4) C(10) C(11) 166.5(4) 1_555 1_555 1_555 1_555 yes Ni(2) N(4) C(14) C(13) -166.6(5) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) O(1) 82.6(6) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) C(17) -95.4(6) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) O(1) -159.9(5) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) C(17) 22.1(9) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) O(1) -35.4(8) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) C(17) 146.7(6) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) O(2) 52.9(7) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) C(17) -128.6(6) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) O(2) 178.0(6) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) C(17) -3.6(8) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) O(2) -61.8(6) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) C(17) 116.7(6) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) O(3) 69.4(8) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) C(22) -111.1(8) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) O(3) -175.2(7) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) C(22) 4.3(10) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) O(3) -49.0(9) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) C(22) 130.5(8) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) O(4) 90.8(7) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) C(22) -86.8(7) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) O(4) -149.7(6) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) C(22) 32.6(8) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) O(4) -30.6(8) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) C(22) 151.8(6) 1_555 1_555 1_555 1_555 yes F(13) F(13a) F(14) F(14a) -14(2) 1_555 1_555 1_555 1_555 yes F(13) F(13a) F(14) C(25) -30.4(8) 1_555 1_555 1_555 1_555 yes F(13) F(13a) C(25) F(14) 145(1) 1_555 1_555 1_555 1_555 yes F(13) F(13a) C(25) F(14a) 136(1) 1_555 1_555 1_555 1_555 yes F(13) F(13a) C(25) F(15) 67(1) 1_555 1_555 1_555 1_555 yes F(13) F(13a) C(25) F(15a) 17(1) 1_555 1_555 1_555 1_555 yes F(13) F(13a) C(25) C(26) -104.1(7) 1_555 1_555 1_555 1_555 yes F(13) F(15a) F(15) F(14a) -20(2) 1_555 1_555 1_555 1_555 yes F(13) F(15a) F(15) C(25) 11(2) 1_555 1_555 1_555 1_555 yes F(13) F(15a) C(25) F(13a) -23(1) 1_555 1_555 1_555 1_555 yes F(13) F(15a) C(25) F(14) -78(1) 1_555 1_555 1_555 1_555 yes F(13) F(15a) C(25) F(14a) -131(1) 1_555 1_555 1_555 1_555 yes F(13) F(15a) C(25) F(15) -173(1) 1_555 1_555 1_555 1_555 yes F(13) F(15a) C(25) C(26) 89(1) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(13a) F(14) -145(1) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(14) F(13a) 31(1) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(14) F(14a) -135(1) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(14a) F(14) 70(1) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(14a) F(15) -84(1) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(15) F(14a) 134.8(9) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(15) F(15a) -4.7(10) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(15a) F(15) 173(1) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) O(5) 56.7(8) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) C(27) -126.1(7) 1_555 1_555 1_555 1_555 yes F(13a) F(13) F(15a) F(15) 16(3) 1_555 1_555 1_555 1_555 yes F(13a) F(13) F(15a) C(25) 26(1) 1_555 1_555 1_555 1_555 yes F(13a) F(13) C(25) F(14) -30.0(9) 1_555 1_555 1_555 1_555 yes F(13a) F(13) C(25) F(14a) -75(1) 1_555 1_555 1_555 1_555 yes F(13a) F(13) C(25) F(15) -146.5(9) 1_555 1_555 1_555 1_555 yes F(13a) F(13) C(25) F(15a) -152(1) 1_555 1_555 1_555 1_555 yes F(13a) F(13) C(25) C(26) 97.9(9) 1_555 1_555 1_555 1_555 yes F(13a) F(14) F(14a) F(15) 8(2) 1_555 1_555 1_555 1_555 yes F(13a) F(14) F(14a) C(25) -15(1) 1_555 1_555 1_555 1_555 yes F(13a) F(14) C(25) F(14a) 167(1) 1_555 1_555 1_555 1_555 yes F(13a) F(14) C(25) F(15) 142(1) 1_555 1_555 1_555 1_555 yes F(13a) F(14) C(25) F(15a) 75(1) 1_555 1_555 1_555 1_555 yes F(13a) F(14) C(25) C(26) -92(1) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(13) F(15a) 152(1) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(14) F(14a) -167(1) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(14a) F(14) 10(1) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(14a) F(15) -144.3(9) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(15) F(14a) 78(1) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(15) F(15a) -60(2) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(15a) F(15) 149.0(10) 1_555 1_555 1_555 1_555 yes F(13a) C(25) C(26) O(5) 121(1) 1_555 1_555 1_555 1_555 yes F(13a) C(25) C(26) C(27) -61(1) 1_555 1_555 1_555 1_555 yes F(14) F(13a) F(13) F(15a) 3(1) 1_555 1_555 1_555 1_555 yes F(14) F(13a) F(13) C(25) 30.3(9) 1_555 1_555 1_555 1_555 yes F(14) F(13a) C(25) F(14a) -8(1) 1_555 1_555 1_555 1_555 yes F(14) F(13a) C(25) F(15) -77(1) 1_555 1_555 1_555 1_555 yes F(14) F(13a) C(25) F(15a) -127(1) 1_555 1_555 1_555 1_555 yes F(14) F(13a) C(25) C(26) 110.6(8) 1_555 1_555 1_555 1_555 yes F(14) F(14a) F(15) F(15a) 5(1) 1_555 1_555 1_555 1_555 yes F(14) F(14a) F(15) C(25) -26(1) 1_555 1_555 1_555 1_555 yes F(14) F(14a) C(25) F(15) 154(1) 1_555 1_555 1_555 1_555 yes F(14) F(14a) C(25) F(15a) 116(1) 1_555 1_555 1_555 1_555 yes F(14) F(14a) C(25) C(26) -103(1) 1_555 1_555 1_555 1_555 yes F(14) C(25) F(13) F(15a) 122(1) 1_555 1_555 1_555 1_555 yes F(14) C(25) F(14a) F(15) -154(1) 1_555 1_555 1_555 1_555 yes F(14) C(25) F(15) F(14a) 19.3(10) 1_555 1_555 1_555 1_555 yes F(14) C(25) F(15) F(15a) -120(1) 1_555 1_555 1_555 1_555 yes F(14) C(25) F(15a) F(15) 94(1) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) O(5) -179.2(7) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) C(27) -2(1) 1_555 1_555 1_555 1_555 yes F(14a) F(14) F(13a) C(25) 15(1) 1_555 1_555 1_555 1_555 yes F(14a) F(14) C(25) F(15) -25(1) 1_555 1_555 1_555 1_555 yes F(14a) F(14) C(25) F(15a) -92(1) 1_555 1_555 1_555 1_555 yes F(14a) F(14) C(25) C(26) 99(1) 1_555 1_555 1_555 1_555 yes F(14a) F(15) F(15a) C(25) -31.8(9) 1_555 1_555 1_555 1_555 yes F(14a) F(15) C(25) F(15a) 139(1) 1_555 1_555 1_555 1_555 yes F(14a) F(15) C(25) C(26) -109.2(9) 1_555 1_555 1_555 1_555 yes F(14a) C(25) F(13) F(15a) 76(1) 1_555 1_555 1_555 1_555 yes F(14a) C(25) F(15) F(15a) -139(1) 1_555 1_555 1_555 1_555 yes F(14a) C(25) F(15a) F(15) 41(1) 1_555 1_555 1_555 1_555 yes F(14a) C(25) C(26) O(5) -128(1) 1_555 1_555 1_555 1_555 yes F(14a) C(25) C(26) C(27) 49(1) 1_555 1_555 1_555 1_555 yes F(15) F(14a) F(14) C(25) 24(1) 1_555 1_555 1_555 1_555 yes F(15) F(14a) C(25) F(15a) -38(1) 1_555 1_555 1_555 1_555 yes F(15) F(14a) C(25) C(26) 102.2(7) 1_555 1_555 1_555 1_555 yes F(15) F(15a) F(13) C(25) -10(2) 1_555 1_555 1_555 1_555 yes F(15) F(15a) C(25) C(26) -97.5(9) 1_555 1_555 1_555 1_555 yes F(15) C(25) F(13) F(15a) 6(1) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) O(5) -53.9(8) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) C(27) 123.2(7) 1_555 1_555 1_555 1_555 yes F(15a) F(13) F(13a) C(25) -26(1) 1_555 1_555 1_555 1_555 yes F(15a) F(13) C(25) C(26) -109(1) 1_555 1_555 1_555 1_555 yes F(15a) F(15) F(14a) C(25) 31.6(9) 1_555 1_555 1_555 1_555 yes F(15a) F(15) C(25) C(26) 111.3(10) 1_555 1_555 1_555 1_555 yes F(15a) C(25) C(26) O(5) 11(1) 1_555 1_555 1_555 1_555 yes F(15a) C(25) C(26) C(27) -171(1) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) O(6) 55.0(7) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) C(27) -124.5(6) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) O(6) 174.9(6) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) C(27) -4.6(9) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) O(6) -58.8(7) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) C(27) 121.8(6) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) O(7) 39.2(7) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) C(32) -144.4(6) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) O(7) 159.4(5) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) C(32) -24.2(8) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) O(7) -84.2(6) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) C(32) 92.3(7) 1_555 1_555 1_555 1_555 yes F(22) F(22a) F(23) F(23a) -40(2) 1_555 1_555 1_555 1_555 yes F(22) F(22a) F(23) C(34) -30.3(7) 1_555 1_555 1_555 1_555 yes F(22) F(22a) C(34) F(23) 142.1(9) 1_555 1_555 1_555 1_555 yes F(22) F(22a) C(34) F(23a) 148(1) 1_555 1_555 1_555 1_555 yes F(22) F(22a) C(34) F(24) 78(1) 1_555 1_555 1_555 1_555 yes F(22) F(22a) C(34) F(24a) 29(1) 1_555 1_555 1_555 1_555 yes F(22) F(22a) C(34) C(33) -105.1(7) 1_555 1_555 1_555 1_555 yes F(22) F(24a) F(24) F(23a) -8(6) 1_555 1_555 1_555 1_555 yes F(22) F(24a) F(24) C(34) 10(5) 1_555 1_555 1_555 1_555 yes F(22) F(24a) C(34) F(22a) -36(1) 1_555 1_555 1_555 1_555 yes F(22) F(24a) C(34) F(23) -97(1) 1_555 1_555 1_555 1_555 yes F(22) F(24a) C(34) F(23a) -157(1) 1_555 1_555 1_555 1_555 yes F(22) F(24a) C(34) F(24) -176(2) 1_555 1_555 1_555 1_555 yes F(22) F(24a) C(34) C(33) 93(1) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(22a) F(23) -142.1(9) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(23) F(22a) 39(1) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(23) F(23a) -147(1) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(23a) F(23) 80(2) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(23a) F(24) -51(2) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(24) F(23a) 156(1) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(24) F(24a) -3(1) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(24a) F(24) 176(2) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) O(8) 62.0(9) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) C(32) -116.8(7) 1_555 1_555 1_555 1_555 yes F(22a) F(22) F(24a) F(24) 18(6) 1_555 1_555 1_555 1_555 yes F(22a) F(22) F(24a) C(34) 28(1) 1_555 1_555 1_555 1_555 yes F(22a) F(22) C(34) F(23) -32.8(9) 1_555 1_555 1_555 1_555 yes F(22a) F(22) C(34) F(23a) -97(2) 1_555 1_555 1_555 1_555 yes F(22a) F(22) C(34) F(24) -142.2(10) 1_555 1_555 1_555 1_555 yes F(22a) F(22) C(34) F(24a) -145(1) 1_555 1_555 1_555 1_555 yes F(22a) F(22) C(34) C(33) 103.1(10) 1_555 1_555 1_555 1_555 yes F(22a) F(23) F(23a) F(24) 47(2) 1_555 1_555 1_555 1_555 yes F(22a) F(23) F(23a) C(34) 10(2) 1_555 1_555 1_555 1_555 yes F(22a) F(23) C(34) F(23a) -172(1) 1_555 1_555 1_555 1_555 yes F(22a) F(23) C(34) F(24) 144(1) 1_555 1_555 1_555 1_555 yes F(22a) F(23) C(34) F(24a) 98(1) 1_555 1_555 1_555 1_555 yes F(22a) F(23) C(34) C(33) -91(1) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(22) F(24a) 145(1) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(23) F(23a) 172(1) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(23a) F(23) -6(1) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(23a) F(24) -138(1) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(24) F(23a) 87(2) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(24) F(24a) -72(2) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(24a) F(24) 139(1) 1_555 1_555 1_555 1_555 yes F(22a) C(34) C(33) O(8) 138.1(9) 1_555 1_555 1_555 1_555 yes F(22a) C(34) C(33) C(32) -40(1) 1_555 1_555 1_555 1_555 yes F(23) F(22a) F(22) F(24a) 4(1) 1_555 1_555 1_555 1_555 yes F(23) F(22a) F(22) C(34) 32.1(8) 1_555 1_555 1_555 1_555 yes F(23) F(22a) C(34) F(23a) 6(1) 1_555 1_555 1_555 1_555 yes F(23) F(22a) C(34) F(24) -64(1) 1_555 1_555 1_555 1_555 yes F(23) F(22a) C(34) F(24a) -112(1) 1_555 1_555 1_555 1_555 yes F(23) F(22a) C(34) C(33) 112.8(9) 1_555 1_555 1_555 1_555 yes F(23) F(23a) F(24) F(24a) -18(2) 1_555 1_555 1_555 1_555 yes F(23) F(23a) F(24) C(34) -35(1) 1_555 1_555 1_555 1_555 yes F(23) F(23a) C(34) F(24) 132(1) 1_555 1_555 1_555 1_555 yes F(23) F(23a) C(34) F(24a) 117(1) 1_555 1_555 1_555 1_555 yes F(23) F(23a) C(34) C(33) -118.9(10) 1_555 1_555 1_555 1_555 yes F(23) C(34) F(22) F(24a) 112(1) 1_555 1_555 1_555 1_555 yes F(23) C(34) F(23a) F(24) -132(1) 1_555 1_555 1_555 1_555 yes F(23) C(34) F(24) F(23a) 39(1) 1_555 1_555 1_555 1_555 yes F(23) C(34) F(24) F(24a) -120(1) 1_555 1_555 1_555 1_555 yes F(23) C(34) F(24a) F(24) 78(1) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) O(8) -164.4(8) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) C(32) 16(1) 1_555 1_555 1_555 1_555 yes F(23a) F(23) F(22a) C(34) -10(2) 1_555 1_555 1_555 1_555 yes F(23a) F(23) C(34) F(24) -42(1) 1_555 1_555 1_555 1_555 yes F(23a) F(23) C(34) F(24a) -88(2) 1_555 1_555 1_555 1_555 yes F(23a) F(23) C(34) C(33) 80(1) 1_555 1_555 1_555 1_555 yes F(23a) F(24) F(24a) C(34) -19(1) 1_555 1_555 1_555 1_555 yes F(23a) F(24) C(34) F(24a) 159(2) 1_555 1_555 1_555 1_555 yes F(23a) F(24) C(34) C(33) -89(1) 1_555 1_555 1_555 1_555 yes F(23a) C(34) F(22) F(24a) 47(3) 1_555 1_555 1_555 1_555 yes F(23a) C(34) F(24) F(24a) -159(2) 1_555 1_555 1_555 1_555 yes F(23a) C(34) F(24a) F(24) 18(1) 1_555 1_555 1_555 1_555 yes F(23a) C(34) C(33) O(8) -107(1) 1_555 1_555 1_555 1_555 yes F(23a) C(34) C(33) C(32) 73(1) 1_555 1_555 1_555 1_555 yes F(24) F(23a) F(23) C(34) 37(1) 1_555 1_555 1_555 1_555 yes F(24) F(23a) C(34) F(24a) -14(1) 1_555 1_555 1_555 1_555 yes F(24) F(23a) C(34) C(33) 108.6(8) 1_555 1_555 1_555 1_555 yes F(24) F(24a) F(22) C(34) -10(5) 1_555 1_555 1_555 1_555 yes F(24) F(24a) C(34) C(33) -90(1) 1_555 1_555 1_555 1_555 yes F(24) C(34) F(22) F(24a) 2(1) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) O(8) -44.0(9) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) C(32) 137.2(7) 1_555 1_555 1_555 1_555 yes F(24a) F(22) F(22a) C(34) -27(1) 1_555 1_555 1_555 1_555 yes F(24a) F(22) C(34) C(33) -111(1) 1_555 1_555 1_555 1_555 yes F(24a) F(24) F(23a) C(34) 17(1) 1_555 1_555 1_555 1_555 yes F(24a) F(24) C(34) C(33) 110(1) 1_555 1_555 1_555 1_555 yes F(24a) C(34) C(33) O(8) 5(1) 1_555 1_555 1_555 1_555 yes F(24a) C(34) C(33) C(32) -173(1) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) O(2) C(18) 12.2(4) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) O(3) C(21) 66.5(4) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) O(4) C(23) -66.3(4) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) N(1) C(1) -19.3(5) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) N(1) C(5) -177.2(3) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) N(2) C(6) -37(2) 1_555 1_555 1_555 1_555 yes O(1) Ni(1) N(2) C(9) 133(2) 1_555 1_555 1_555 1_555 yes O(1) C(16) C(17) C(18) -4(1) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) O(1) C(16) -15.5(4) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) O(3) C(21) 157.3(4) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) O(4) C(23) -26(6) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) N(1) C(1) -110.9(5) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) N(1) C(5) 91.3(4) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) N(2) C(6) -88.5(3) 1_555 1_555 1_555 1_555 yes O(2) Ni(1) N(2) C(9) 83.0(4) 1_555 1_555 1_555 1_555 yes O(2) C(18) C(17) C(16) 0(1) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) O(1) C(16) 74.9(4) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) O(2) C(18) -76.5(4) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) O(4) C(23) 22.5(4) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) N(1) C(1) 120(1) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) N(1) C(5) -37(1) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) N(2) C(6) -178.7(3) 1_555 1_555 1_555 1_555 yes O(3) Ni(1) N(2) C(9) -7.1(4) 1_555 1_555 1_555 1_555 yes O(3) C(21) C(22) C(23) 3.2(10) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) O(1) C(16) 163.6(4) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) O(2) C(18) -27(6) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) O(3) C(21) -21.6(4) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) N(1) C(1) 68.2(5) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) N(1) C(5) -89.7(4) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) N(2) C(6) 92.3(3) 1_555 1_555 1_555 1_555 yes O(4) Ni(1) N(2) C(9) -96.1(4) 1_555 1_555 1_555 1_555 yes O(4) C(23) C(22) C(21) -2.7(10) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) O(6) C(28) -9.4(4) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) O(7) C(31) 101.6(4) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) O(8) C(33) -106.8(4) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) N(3) C(7) -27.7(9) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) N(3) C(8) 127.8(7) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) N(4) C(10) 164.8(3) 1_555 1_555 1_555 1_555 yes O(5) Ni(2) N(4) C(14) -27.7(4) 1_555 1_555 1_555 1_555 yes O(5) C(26) C(27) C(28) -1(1) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) O(5) C(26) 9.3(4) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) O(7) C(31) -167.6(4) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) O(8) C(33) 63(3) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) N(3) C(7) -72.0(3) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) N(3) C(8) 83.5(4) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) N(4) C(10) 73.8(3) 1_555 1_555 1_555 1_555 yes O(6) Ni(2) N(4) C(14) -118.6(4) 1_555 1_555 1_555 1_555 yes O(6) C(28) C(27) C(26) 1(1) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) O(5) C(26) 99.1(4) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) O(6) C(28) -104.1(4) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) O(8) C(33) -12.1(4) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) N(3) C(7) -161.2(3) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) N(3) C(8) -5.8(4) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) N(4) C(10) -24(1) 1_555 1_555 1_555 1_555 yes O(7) Ni(2) N(4) C(14) 142.6(9) 1_555 1_555 1_555 1_555 yes O(7) C(31) C(32) C(33) -2.6(10) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) O(5) C(26) -171.1(4) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) O(6) C(28) -179(3) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) O(7) C(31) 9.9(4) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) N(3) C(7) 108.8(3) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) N(3) C(8) -95.7(4) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) N(4) C(10) -103.5(3) 1_555 1_555 1_555 1_555 yes O(8) Ni(2) N(4) C(14) 64.1(4) 1_555 1_555 1_555 1_555 yes O(8) C(33) C(32) C(31) -0.1(10) 1_555 1_555 1_555 1_555 yes N(1) Ni(1) O(1) C(16) -111.0(4) 1_555 1_555 1_555 1_555 yes N(1) Ni(1) O(2) C(18) 110.5(4) 1_555 1_555 1_555 1_555 yes N(1) Ni(1) O(3) C(21) -73(1) 1_555 1_555 1_555 1_555 yes N(1) Ni(1) O(4) C(23) -164.7(4) 1_555 1_555 1_555 1_555 yes N(1) Ni(1) N(2) C(6) 7.5(3) 1_555 1_555 1_555 1_555 yes N(1) Ni(1) N(2) C(9) 179.1(4) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(3) 0(1) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(4) C(3) 1.0(10) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) N(2) 23.3(6) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) C(7) -161.4(5) 1_555 1_555 1_555 1_555 yes N(2) Ni(1) O(1) C(16) -65(2) 1_555 1_555 1_555 1_555 yes N(2) Ni(1) O(2) C(18) -170.7(4) 1_555 1_555 1_555 1_555 yes N(2) Ni(1) O(3) C(21) -115.8(4) 1_555 1_555 1_555 1_555 yes N(2) Ni(1) O(4) C(23) 116.5(4) 1_555 1_555 1_555 1_555 yes N(2) Ni(1) N(1) C(1) 163.3(5) 1_555 1_555 1_555 1_555 yes N(2) Ni(1) N(1) C(5) 5.5(3) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(5) C(4) -149.7(5) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) N(3) 13.3(7) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) C(10) -166.2(4) 1_555 1_555 1_555 1_555 yes N(2) C(9) C(8) N(3) 9.0(8) 1_555 1_555 1_555 1_555 yes N(3) Ni(2) O(5) C(26) -34.3(10) 1_555 1_555 1_555 1_555 yes N(3) Ni(2) O(6) C(28) 162.6(4) 1_555 1_555 1_555 1_555 yes N(3) Ni(2) O(7) C(31) -86.6(4) 1_555 1_555 1_555 1_555 yes N(3) Ni(2) O(8) C(33) 81.1(4) 1_555 1_555 1_555 1_555 yes N(3) Ni(2) N(4) C(10) -6.6(3) 1_555 1_555 1_555 1_555 yes N(3) Ni(2) N(4) C(14) 161.0(5) 1_555 1_555 1_555 1_555 yes N(3) C(7) C(6) C(5) -161.9(5) 1_555 1_555 1_555 1_555 yes N(3) C(7) C(10) N(4) 28.2(6) 1_555 1_555 1_555 1_555 yes N(3) C(7) C(10) C(11) -146.6(5) 1_555 1_555 1_555 1_555 yes N(4) Ni(2) O(5) C(26) -82.3(4) 1_555 1_555 1_555 1_555 yes N(4) Ni(2) O(6) C(28) 84.5(4) 1_555 1_555 1_555 1_555 yes N(4) Ni(2) O(7) C(31) -68(1) 1_555 1_555 1_555 1_555 yes N(4) Ni(2) O(8) C(33) 159.4(4) 1_555 1_555 1_555 1_555 yes N(4) Ni(2) N(3) C(7) 21.5(3) 1_555 1_555 1_555 1_555 yes N(4) Ni(2) N(3) C(8) 177.0(4) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(7) C(6) -152.3(5) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(11) C(12) 1.6(9) 1_555 1_555 1_555 1_555 yes N(4) C(14) C(13) C(12) 1(1) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(4) -3.3(8) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(6) -176.3(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -1(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(5) 3.3(10) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 1(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 173.4(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 25.7(8) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(2) C(9) 169.7(4) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(10) 18.6(8) 1_555 1_555 1_555 1_555 yes C(6) N(2) C(9) C(8) -4.7(7) 1_555 1_555 1_555 1_555 yes C(6) C(7) N(3) C(8) -9.2(7) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(10) C(11) 32.9(8) 1_555 1_555 1_555 1_555 yes C(7) N(3) C(8) C(9) -1.8(7) 1_555 1_555 1_555 1_555 yes C(7) C(6) N(2) C(9) -6.1(7) 1_555 1_555 1_555 1_555 yes C(7) C(10) N(4) C(14) -176.9(5) 1_555 1_555 1_555 1_555 yes C(7) C(10) C(11) C(12) 176.1(6) 1_555 1_555 1_555 1_555 yes C(8) N(3) C(7) C(10) 170.3(4) 1_555 1_555 1_555 1_555 yes C(10) N(4) C(14) C(13) 0.5(8) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) 0(1) 1_555 1_555 1_555 1_555 yes C(11) C(10) N(4) C(14) -2.0(8) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -1(1) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 173.5(6) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -178.5(5) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) -176.2(6) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 174.6(5) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -177.7(6) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) -179.5(6) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) -178.3(5) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) 178.5(6) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) F(6) 3.004(6) . 4_554 ? F(1) F(4) 3.031(6) . 4_554 ? F(1) F(5) 3.055(5) . 4_554 ? F(1) C(19) 3.279(7) . 4_554 ? F(2) F(23a) 3.00(3) . 4_654 ? F(2) F(18) 3.016(5) . 1_655 ? F(2) C(28) 3.099(7) . 1_655 ? F(2) O(6) 3.253(5) . 1_655 ? F(2) O(7) 3.268(5) . 1_655 ? F(2) F(19) 3.311(6) . 1_655 ? F(2) F(23) 3.444(9) . 4_654 ? F(2) C(27) 3.456(8) . 1_655 ? F(2) C(29) 3.518(8) . 1_655 ? F(3) F(18) 3.235(6) . 1_655 ? F(3) F(6) 3.400(7) . 4_554 ? F(3) C(3) 3.466(9) . 3_655 ? F(3) C(2) 3.502(9) . 3_655 ? F(4) F(13) 2.980(9) . 1_655 ? F(4) F(7) 3.196(8) . 4_555 ? F(4) F(8) 3.28(1) . 4_555 ? F(4) C(12) 3.404(7) . 3_656 ? F(4) F(15a) 3.44(2) . 1_655 ? F(5) C(31) 3.262(7) . 1_655 ? F(5) F(19) 3.433(7) . 1_655 ? F(5) O(7) 3.521(5) . 1_655 ? F(5) C(32) 3.565(7) . 1_655 ? F(6) C(3) 3.293(9) . 2_655 ? F(6) C(2) 3.381(9) . 2_655 ? F(6) F(11) 3.496(7) . 4_555 ? F(7) C(12) 3.241(9) . 2_655 ? F(7) C(11) 3.421(8) . 2_655 ? F(9) F(14a) 2.82(2) . 2_555 ? F(9) F(14) 2.930(9) . 2_555 ? F(9) F(15) 2.974(8) . 2_555 ? F(9) F(15a) 3.01(2) . 2_555 ? F(9) F(13) 3.284(9) . 2_555 ? F(9) C(25) 3.285(8) . 2_555 ? F(9) F(13a) 3.34(2) . 2_555 ? F(10) F(17) 3.319(8) . 3_555 ? F(10) C(8) 3.339(8) . 4_554 ? F(10) F(21) 3.411(6) . 4_554 ? F(10) C(32) 3.516(8) . 4_554 ? F(10) F(22a) 3.59(2) . 4_554 ? F(11) C(9) 3.087(7) . 4_554 ? F(11) F(14) 3.328(9) . 3_555 ? F(11) C(8) 3.371(7) . 4_554 ? F(11) F(14a) 3.55(2) . 3_555 ? F(12) F(14) 3.099(8) . 3_555 ? F(12) C(1) 3.401(8) . 3_655 ? F(12) F(17) 3.437(7) . 3_555 ? F(12) C(2) 3.458(8) . 3_655 ? F(12) F(13a) 3.57(2) . 3_555 ? F(13) C(18) 3.259(9) . 1_455 ? F(13) C(19) 3.43(1) . 1_455 ? F(13) C(17) 3.515(10) . 1_455 ? F(13a) C(1) 3.33(2) . 1_455 ? F(13a) C(17) 3.44(2) . 1_455 ? F(13a) C(18) 3.49(2) . 1_455 ? F(14a) F(24a) 3.01(3) . 3_556 ? F(14a) F(22) 3.32(2) . 3_556 ? F(14a) F(24) 3.38(2) . 3_556 ? F(15) F(24a) 2.96(2) . 3_556 ? F(15) F(24) 3.30(1) . 3_556 ? F(15) F(22) 3.30(1) . 3_556 ? F(15) C(13) 3.45(1) . 3_556 ? F(15a) C(13) 3.20(2) . 3_556 ? F(15a) C(12) 3.25(1) . 3_556 ? F(16) F(20) 2.866(7) . 2_545 ? F(16) F(17) 2.966(6) . 3_555 ? F(16) F(18) 3.102(6) . 3_555 ? F(16) F(16) 3.290(9) . 3_555 ? F(16) C(29) 3.354(7) . 3_555 ? F(17) F(18) 3.438(7) . 3_555 ? F(18) F(23) 3.148(8) . 4_554 ? F(18) F(20) 3.361(6) . 4_554 ? F(18) F(22a) 3.54(2) . 4_554 ? F(19) C(17) 3.418(7) . 1_455 ? F(19) F(23a) 3.55(3) . 4_554 ? F(20) C(4) 3.221(7) . 2_555 ? F(20) C(3) 3.280(9) . 2_555 ? F(21) F(24) 3.041(8) . 4_554 ? F(21) F(23a) 3.45(3) . 4_554 ? F(22) C(9) 3.167(8) . 4_555 ? F(22) C(21) 3.419(8) . 4_555 ? F(22) C(22) 3.547(9) . 4_555 ? F(22a) C(9) 3.10(2) . 4_555 ? F(22a) C(8) 3.44(2) . 4_555 ? F(22a) N(2) 3.51(2) . 4_555 ? F(23) C(8) 3.313(8) . 4_555 ? F(23) C(9) 3.453(8) . 4_555 ? F(23) O(6) 3.510(7) . 4_555 ? F(23a) C(13) 3.58(3) . 3_556 ? F(24) C(13) 3.34(1) . 3_556 ? F(24) C(14) 3.38(1) . 3_556 ? F(24a) C(9) 3.56(2) . 4_555 ? #------------------------------------------------------------------------------ #===END data_DPPZ-Cu_ _database_code_CSD 180726 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C34 H14 Cu2 F24 N4 O8 ' _chemical_formula_moiety 'C34 H14 Cu2 F24 N4 O8 ' _chemical_formula_weight 1189.56 _chemical_melting_point ? #------------------------------------------------------------------------------ # 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 13.9013(5) _cell_length_b 18.4749(6) _cell_length_c 17.4447(6) _cell_angle_alpha 90 _cell_angle_beta 99.128(1) _cell_angle_gamma 90 _cell_volume 4423.5(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 30949 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 190.0 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.230 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.786 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.115 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.790 _exptl_absorpt_correction_T_max 0.863 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 39731 _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_theta_max 26.50 _diffrn_measured_fraction_theta_max 0.9973 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.9973 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 0.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9146 _reflns_number_gt 5452 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0481 _refine_ls_wR_factor_ref 0.1447 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9141 _refine_ls_number_parameters 790 _refine_ls_goodness_of_fit_ref 0.973 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.08100(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0041 _refine_diff_density_max 0.74 _refine_diff_density_min -0.58 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0049(4) _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) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cu' 'Cu' 0.320 1.265 ;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 Cu(1) Cu 0.06616(3) 0.15909(3) 0.33159(2) 0.0490(1) Uani 1.00 d . . . Cu(2) Cu 0.49194(3) 0.11869(2) 0.17118(2) 0.04102(10) Uani 1.00 d . . . F(1) F -0.1910(2) 0.2166(2) 0.4479(2) 0.161(1) Uani 1.00 d . . . F(2) F -0.3035(1) 0.1716(1) 0.3677(1) 0.0721(7) Uani 1.00 d . . . F(3) F -0.2070(2) 0.1039(2) 0.4403(2) 0.144(1) Uani 1.00 d . . . F(4) F -0.1587(7) 0.1576(3) 0.0787(4) 0.156(3) Uani 0.55 d P . . F(4a) F -0.2534(4) 0.1786(4) 0.1093(3) 0.095(2) Uani 0.45 d P . . F(5) F -0.2451(4) 0.2363(4) 0.1229(3) 0.110(2) Uani 0.55 d P . . F(5a) F -0.1649(9) 0.2709(4) 0.1147(4) 0.139(3) Uani 0.45 d P . . F(6) F -0.1085(4) 0.2608(4) 0.1015(3) 0.097(2) Uani 0.55 d P . . F(6a) F -0.1224(5) 0.1736(5) 0.0736(3) 0.101(2) Uani 0.45 d P . . F(7) F -0.0771(2) 0.3620(2) 0.3935(2) 0.112(1) Uani 1.00 d . . . F(8) F 0.0241(3) 0.3948(2) 0.4904(2) 0.130(1) Uani 1.00 d . . . F(9) F 0.0560(2) 0.4074(2) 0.3742(2) 0.148(1) Uani 1.00 d . . . F(10) F 0.2625(2) 0.1617(2) 0.6027(1) 0.1036(10) Uani 1.00 d . . . F(11) F 0.1286(2) 0.1921(2) 0.6388(1) 0.1056(10) Uani 1.00 d . . . F(12) F 0.1404(3) 0.0880(2) 0.5883(2) 0.117(1) Uani 1.00 d . . . F(13) F 0.8164(4) 0.0110(3) 0.1893(5) 0.166(3) Uani 0.58 d P . . F(13a) F 0.8182(5) -0.0232(5) 0.2538(5) 0.116(3) Uani 0.42 d P . . F(14) F 0.7769(5) -0.0809(3) 0.2405(3) 0.161(2) Uani 0.58 d P . . F(14a) F 0.7326(6) -0.0931(4) 0.1921(8) 0.175(4) Uani 0.42 d P . . F(15) F 0.7239(3) -0.0593(3) 0.1256(2) 0.094(1) Uani 0.58 d P . . F(15a) F 0.7924(5) 0.0037(5) 0.1474(4) 0.141(2) Uani 0.42 d P . . F(16) F 0.4426(2) 0.0215(2) 0.3987(1) 0.0891(8) Uani 1.00 d . . . F(17) F 0.5751(2) -0.0351(1) 0.4258(1) 0.1030(9) Uani 1.00 d . . . F(18) F 0.5691(2) 0.0794(1) 0.4442(1) 0.0847(8) Uani 1.00 d . . . F(19) F 0.6645(2) 0.3209(1) 0.2689(2) 0.0905(8) Uani 1.00 d . . . F(20) F 0.6026(3) 0.3890(1) 0.1790(2) 0.139(1) Uani 1.00 d . . . F(21) F 0.5170(2) 0.3544(2) 0.2606(2) 0.139(1) Uani 1.00 d . . . F(22) F 0.3385(5) 0.2145(4) -0.0493(3) 0.109(2) Uani 0.49 d P . . F(22a) F 0.4085(8) 0.2985(6) -0.0483(5) 0.189(4) Uani 0.51 d P . . F(23) F 0.4356(8) 0.2969(4) -0.0630(4) 0.179(3) Uani 0.49 d P . . F(23a) F 0.5298(7) 0.2521(7) -0.0729(4) 0.236(4) Uani 0.51 d P . . F(24) F 0.4804(7) 0.1982(6) -0.0844(4) 0.165(4) Uani 0.49 d P . . F(24a) F 0.4147(8) 0.1829(4) -0.0786(3) 0.182(3) Uani 0.51 d P . . O(1) O -0.0554(2) 0.1448(2) 0.3740(1) 0.0616(7) Uani 1.00 d . . . O(2) O -0.0243(2) 0.1753(2) 0.2158(1) 0.0663(8) Uani 1.00 d . . . O(3) O 0.0636(2) 0.2634(1) 0.3563(1) 0.0664(8) Uani 1.00 d . . . O(4) O 0.1491(2) 0.1465(2) 0.4503(1) 0.0652(8) Uani 1.00 d . . . O(5) O 0.6179(2) 0.0523(1) 0.1606(1) 0.0506(6) Uani 1.00 d . . . O(6) O 0.4983(2) 0.0850(1) 0.2784(1) 0.0479(6) Uani 1.00 d . . . O(7) O 0.5569(2) 0.2093(1) 0.2094(1) 0.0498(6) Uani 1.00 d . . . O(8) O 0.4789(2) 0.1537(1) 0.0640(1) 0.0527(7) Uani 1.00 d . . . N(1) N 0.0857(2) 0.0547(2) 0.3086(2) 0.0515(8) Uani 1.00 d . . . N(2) N 0.1900(2) 0.1661(2) 0.2839(1) 0.0432(7) Uani 1.00 d . . . N(3) N 0.3360(2) 0.1684(1) 0.1959(2) 0.0452(7) Uani 1.00 d . . . N(4) N 0.3906(2) 0.0427(1) 0.1300(1) 0.0442(7) Uani 1.00 d . . . C(1) C 0.0396(3) -0.0006(2) 0.3357(3) 0.079(1) Uani 1.00 d . . . C(2) C 0.0654(4) -0.0711(3) 0.3275(3) 0.108(2) Uani 1.00 d . . . C(3) C 0.1430(4) -0.0869(3) 0.2901(3) 0.105(2) Uani 1.00 d . . . C(4) C 0.1937(3) -0.0292(2) 0.2649(3) 0.077(1) Uani 1.00 d . . . C(5) C 0.1628(2) 0.0397(2) 0.2720(2) 0.0481(9) Uani 1.00 d . . . C(6) C 0.2117(2) 0.1048(2) 0.2483(2) 0.0396(8) Uani 1.00 d . . . C(7) C 0.2812(2) 0.1088(2) 0.1975(2) 0.0401(8) Uani 1.00 d . . . C(8) C 0.3185(2) 0.2250(2) 0.2377(2) 0.0517(10) Uani 1.00 d . . . C(9) C 0.2406(2) 0.2260(2) 0.2784(2) 0.0491(9) Uani 1.00 d . . . C(10) C 0.2972(2) 0.0519(2) 0.1403(2) 0.0442(9) Uani 1.00 d . . . C(11) C 0.2219(3) 0.0142(2) 0.0973(2) 0.062(1) Uani 1.00 d . . . C(12) C 0.2419(3) -0.0348(3) 0.0429(2) 0.077(1) Uani 1.00 d . . . C(13) C 0.3376(3) -0.0469(2) 0.0344(2) 0.071(1) Uani 1.00 d . . . C(14) C 0.4093(3) -0.0068(2) 0.0781(2) 0.056(1) Uani 1.00 d . . . C(15) C -0.2110(3) 0.1634(3) 0.4002(2) 0.068(1) Uani 1.00 d . . . C(16) C -0.1401(2) 0.1622(2) 0.3419(2) 0.0443(9) Uani 1.00 d . . . C(17) C -0.1736(2) 0.1801(2) 0.2664(2) 0.0475(9) Uani 1.00 d . . . C(18) C -0.1133(2) 0.1844(2) 0.2093(2) 0.0475(9) Uani 1.00 d . . . C(19) C -0.1610(3) 0.2049(2) 0.1269(2) 0.059(1) Uani 1.00 d . . . C(20) C 0.0170(3) 0.3637(3) 0.4201(3) 0.085(1) Uani 1.00 d . . . C(21) C 0.0616(2) 0.2892(2) 0.4236(2) 0.060(1) Uani 1.00 d . . . C(22) C 0.0911(3) 0.2569(2) 0.4947(2) 0.062(1) Uani 1.00 d . . . C(23) C 0.1328(3) 0.1869(2) 0.5013(2) 0.060(1) Uani 1.00 d . . . C(24) C 0.1659(3) 0.1561(3) 0.5847(2) 0.076(1) Uani 1.00 d . . . C(25) C 0.7457(3) -0.0296(2) 0.1944(2) 0.065(1) Uani 1.00 d . . . C(26) C 0.6583(2) 0.0141(2) 0.2153(2) 0.0452(9) Uani 1.00 d . . . C(27) C 0.6331(3) 0.0056(2) 0.2884(2) 0.0524(10) Uani 1.00 d . . . C(28) C 0.5569(3) 0.0406(2) 0.3134(2) 0.0456(9) Uani 1.00 d . . . C(29) C 0.5378(3) 0.0260(2) 0.3974(2) 0.061(1) Uani 1.00 d . . . C(30) C 0.5856(3) 0.3334(2) 0.2210(3) 0.074(1) Uani 1.00 d . . . C(31) C 0.5501(2) 0.2667(2) 0.1711(2) 0.054(1) Uani 1.00 d . . . C(32) C 0.5119(3) 0.2772(2) 0.0941(2) 0.066(1) Uani 1.00 d . . . C(33) C 0.4809(3) 0.2200(2) 0.0468(2) 0.061(1) Uani 1.00 d . . . C(34) C 0.4432(5) 0.2332(3) -0.0405(3) 0.109(2) Uani 1.00 d . . . H(1) H -0.014(3) 0.013(2) 0.360(2) 0.078(9) Uiso 1.00 calc . . . H(2) H 0.037(3) -0.109(2) 0.349(3) 0.104(10) Uiso 1.00 calc . . . H(3) H 0.186(6) -0.135(4) 0.336(4) 0.227(6) Uiso 1.00 calc . . . H(4) H 0.239(3) -0.039(2) 0.249(2) 0.057(9) Uiso 1.00 calc . . . H(5) H 0.357(2) 0.263(2) 0.238(2) 0.044(8) Uiso 1.00 calc . . . H(6) H 0.221(2) 0.270(2) 0.299(2) 0.044(8) Uiso 1.00 calc . . . H(7) H 0.153(3) 0.024(2) 0.106(2) 0.071(9) Uiso 1.00 calc . . . H(8) H 0.188(3) -0.066(2) 0.010(2) 0.093(9) Uiso 1.00 calc . . . H(9) H 0.348(3) -0.083(2) -0.001(2) 0.070(9) Uiso 1.00 calc . . . H(10) H 0.471(3) -0.016(2) 0.078(2) 0.058(9) Uiso 1.00 calc . . . H(11) H -0.228(2) 0.188(2) 0.255(2) 0.040(8) Uiso 1.00 calc . . . H(12) H 0.077(3) 0.273(2) 0.542(2) 0.099(10) Uiso 1.00 calc . . . H(13) H 0.672(2) -0.021(2) 0.316(2) 0.043(8) Uiso 1.00 calc . . . H(14) H 0.517(3) 0.326(2) 0.077(2) 0.074(9) 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 Cu(1) 0.0367(2) 0.0674(3) 0.0444(2) 0.0073(2) 0.0106(2) 0.0048(2) Cu(2) 0.0376(2) 0.0467(2) 0.0406(2) 0.0000(2) 0.0118(1) 0.0038(2) F(1) 0.104(2) 0.283(4) 0.111(2) -0.072(2) 0.063(1) -0.132(2) F(2) 0.045(1) 0.103(2) 0.072(1) 0.001(1) 0.0224(9) 0.001(1) F(3) 0.080(2) 0.237(3) 0.126(2) 0.031(2) 0.046(1) 0.120(2) F(4) 0.287(10) 0.077(4) 0.075(3) 0.038(5) -0.061(5) -0.035(3) F(4a) 0.062(3) 0.170(7) 0.047(3) -0.009(4) -0.007(2) 0.001(4) F(5) 0.067(3) 0.198(6) 0.062(3) 0.054(3) 0.004(2) 0.037(3) F(5a) 0.30(1) 0.053(4) 0.053(3) 0.015(6) -0.011(6) 0.000(3) F(6) 0.089(3) 0.118(4) 0.081(3) -0.013(3) 0.006(3) 0.034(3) F(6a) 0.080(4) 0.189(8) 0.036(2) 0.028(4) 0.019(2) -0.022(4) F(7) 0.075(2) 0.092(2) 0.175(3) 0.032(1) 0.042(2) 0.020(2) F(8) 0.152(3) 0.080(2) 0.163(3) 0.017(2) 0.041(2) -0.035(2) F(9) 0.143(2) 0.077(2) 0.254(3) 0.012(2) 0.128(2) 0.041(2) F(10) 0.064(2) 0.164(3) 0.075(2) 0.014(2) -0.012(1) 0.003(2) F(11) 0.102(2) 0.165(3) 0.049(1) 0.009(2) 0.009(1) -0.008(2) F(12) 0.159(3) 0.112(2) 0.079(2) -0.030(2) 0.015(2) 0.025(2) F(13) 0.071(3) 0.102(4) 0.345(9) -0.029(3) 0.090(4) -0.102(5) F(13a) 0.057(4) 0.166(7) 0.122(6) 0.058(4) 0.006(4) 0.001(5) F(14) 0.240(5) 0.166(4) 0.099(3) 0.162(3) 0.095(3) 0.087(3) F(14a) 0.092(5) 0.051(4) 0.39(1) 0.006(4) 0.068(7) -0.078(6) F(15) 0.094(3) 0.115(3) 0.070(2) 0.050(3) 0.002(2) -0.046(2) F(15a) 0.156(5) 0.176(6) 0.119(4) 0.118(4) 0.112(3) 0.094(4) F(16) 0.098(2) 0.111(2) 0.068(1) -0.023(1) 0.044(1) 0.009(1) F(17) 0.167(2) 0.089(2) 0.061(1) 0.033(2) 0.044(1) 0.034(1) F(18) 0.121(2) 0.092(2) 0.047(1) -0.034(2) 0.032(1) -0.014(1) F(19) 0.082(2) 0.070(2) 0.107(2) -0.008(1) -0.023(1) -0.008(1) F(20) 0.163(3) 0.071(2) 0.155(3) -0.053(2) -0.061(2) 0.038(2) F(21) 0.092(2) 0.111(2) 0.218(3) -0.009(2) 0.031(2) -0.086(2) F(22) 0.099(4) 0.136(5) 0.074(3) -0.011(4) -0.041(3) 0.014(4) F(22a) 0.218(9) 0.225(8) 0.113(5) 0.099(7) -0.009(6) 0.081(5) F(23) 0.32(1) 0.114(4) 0.076(4) -0.110(5) -0.056(5) 0.066(3) F(23a) 0.248(9) 0.39(1) 0.082(4) -0.155(8) 0.050(5) 0.036(6) F(24) 0.223(9) 0.23(1) 0.051(3) 0.021(8) 0.054(4) 0.005(5) F(24a) 0.32(1) 0.143(5) 0.053(3) -0.123(6) -0.063(5) 0.051(3) O(1) 0.048(1) 0.096(2) 0.042(1) 0.013(1) 0.011(1) 0.012(1) O(2) 0.044(1) 0.109(2) 0.048(1) 0.015(1) 0.013(1) 0.008(1) O(3) 0.062(2) 0.073(2) 0.068(1) 0.019(1) 0.021(1) 0.016(1) O(4) 0.064(2) 0.083(2) 0.047(1) 0.021(1) 0.004(1) -0.002(1) O(5) 0.049(1) 0.062(1) 0.044(1) 0.013(1) 0.0176(9) 0.007(1) O(6) 0.048(1) 0.055(1) 0.043(1) 0.004(1) 0.0162(9) 0.004(1) O(7) 0.041(1) 0.052(1) 0.056(1) -0.003(1) 0.007(1) 0.004(1) O(8) 0.053(1) 0.060(1) 0.046(1) -0.003(1) 0.012(1) 0.005(1) N(1) 0.041(1) 0.059(2) 0.058(2) 0.001(1) 0.018(1) 0.010(1) N(2) 0.032(1) 0.054(2) 0.043(1) 0.005(1) 0.005(1) 0.004(1) N(3) 0.035(1) 0.051(2) 0.051(1) -0.003(1) 0.011(1) -0.003(1) N(4) 0.047(1) 0.050(2) 0.039(1) -0.003(1) 0.017(1) -0.001(1) C(1) 0.068(2) 0.072(3) 0.109(3) 0.001(2) 0.053(2) 0.018(2) C(2) 0.107(3) 0.068(3) 0.172(4) 0.005(3) 0.092(3) 0.040(3) C(3) 0.096(3) 0.074(3) 0.163(4) 0.012(3) 0.075(3) 0.040(3) C(4) 0.067(2) 0.063(3) 0.114(3) 0.017(2) 0.053(2) 0.023(2) C(5) 0.039(2) 0.059(2) 0.048(2) 0.003(2) 0.013(1) 0.008(2) C(6) 0.028(1) 0.049(2) 0.041(1) 0.005(1) 0.006(1) 0.006(1) C(7) 0.030(1) 0.050(2) 0.041(1) 0.001(1) 0.007(1) 0.000(1) C(8) 0.039(2) 0.051(2) 0.068(2) -0.003(2) 0.015(2) -0.008(2) C(9) 0.039(2) 0.057(2) 0.052(2) 0.006(2) 0.007(1) -0.005(2) C(10) 0.043(2) 0.050(2) 0.041(2) -0.008(2) 0.012(1) 0.000(1) C(11) 0.054(2) 0.071(2) 0.063(2) -0.019(2) 0.016(2) -0.016(2) C(12) 0.073(3) 0.088(3) 0.073(2) -0.031(2) 0.018(2) -0.027(2) C(13) 0.088(3) 0.067(3) 0.065(2) -0.019(2) 0.033(2) -0.024(2) C(14) 0.065(2) 0.054(2) 0.052(2) -0.006(2) 0.023(2) -0.007(2) C(15) 0.051(2) 0.107(3) 0.048(2) -0.015(2) 0.012(2) -0.004(2) C(16) 0.037(2) 0.052(2) 0.044(2) 0.001(1) 0.005(1) -0.007(2) C(17) 0.036(2) 0.061(2) 0.045(2) 0.003(2) 0.004(1) -0.003(2) C(18) 0.045(2) 0.053(2) 0.043(2) 0.005(2) 0.004(1) -0.006(2) C(19) 0.061(2) 0.068(3) 0.047(2) 0.006(2) 0.004(2) -0.004(2) C(20) 0.075(3) 0.068(3) 0.125(3) -0.001(2) 0.055(2) -0.002(3) C(21) 0.041(2) 0.060(2) 0.084(2) 0.001(2) 0.029(2) -0.004(2) C(22) 0.053(2) 0.078(3) 0.057(2) 0.000(2) 0.015(2) -0.011(2) C(23) 0.040(2) 0.089(3) 0.048(2) -0.006(2) 0.003(2) 0.000(2) C(24) 0.066(3) 0.108(4) 0.050(2) -0.002(3) -0.001(2) -0.004(2) C(25) 0.067(2) 0.068(3) 0.061(2) 0.024(2) 0.014(2) 0.005(2) C(26) 0.051(2) 0.041(2) 0.045(2) 0.005(2) 0.009(1) -0.001(2) C(27) 0.065(2) 0.050(2) 0.041(2) 0.017(2) 0.006(2) 0.009(2) C(28) 0.059(2) 0.043(2) 0.037(1) -0.007(2) 0.012(1) -0.002(1) C(29) 0.080(3) 0.062(2) 0.047(2) -0.003(2) 0.025(2) 0.004(2) C(30) 0.058(2) 0.060(3) 0.101(3) -0.008(2) 0.002(2) 0.000(2) C(31) 0.031(2) 0.052(2) 0.077(2) 0.001(2) 0.008(2) 0.007(2) C(32) 0.060(2) 0.055(2) 0.078(3) -0.006(2) -0.002(2) 0.018(2) C(33) 0.060(2) 0.063(2) 0.059(2) -0.002(2) 0.007(2) 0.022(2) C(34) 0.165(6) 0.083(4) 0.067(3) -0.017(4) -0.018(3) 0.030(3) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu(1) O(1) 1.967(2) . . yes Cu(1) O(2) 2.224(2) . . yes Cu(1) O(3) 1.976(3) . . yes Cu(1) O(4) 2.217(2) . . yes Cu(1) N(1) 1.998(3) . . yes Cu(1) N(2) 2.031(3) . . yes Cu(2) O(5) 2.169(2) . . yes Cu(2) O(6) 1.960(2) . . yes Cu(2) O(7) 1.967(2) . . yes Cu(2) O(8) 1.960(2) . . yes Cu(2) N(3) 2.455(3) . . yes Cu(2) N(4) 2.037(3) . . yes F(1) C(15) 1.289(5) . . yes F(2) C(15) 1.328(4) . . yes F(3) C(15) 1.300(5) . . yes F(4) F(4a) 1.55(1) . . yes F(4) F(6a) 0.60(1) . . yes F(4) C(19) 1.217(7) . . yes F(4a) F(5) 1.094(9) . . yes F(4a) C(19) 1.361(7) . . yes F(5) F(5a) 1.31(1) . . yes F(5) C(19) 1.296(6) . . yes F(5a) F(6) 0.87(1) . . yes F(5a) C(19) 1.237(7) . . yes F(6) F(6a) 1.68(1) . . yes F(6) C(19) 1.378(7) . . yes F(6a) C(19) 1.283(7) . . yes F(7) C(20) 1.318(5) . . yes F(8) C(20) 1.343(6) . . yes F(9) C(20) 1.313(5) . . yes F(10) C(24) 1.333(5) . . yes F(11) C(24) 1.325(5) . . yes F(12) C(24) 1.310(6) . . yes F(13) F(13a) 1.29(1) . . yes F(13) F(15a) 0.77(1) . . yes F(13) C(25) 1.250(7) . . yes F(13a) F(14) 1.22(1) . . yes F(13a) C(25) 1.331(8) . . yes F(14) F(14a) 0.99(1) . . yes F(14) C(25) 1.274(6) . . yes F(14a) F(15) 1.31(1) . . yes F(14a) C(25) 1.188(8) . . yes F(15) F(15a) 1.513(10) . . yes F(15) C(25) 1.312(5) . . yes F(15a) C(25) 1.280(8) . . yes F(16) C(29) 1.331(4) . . yes F(17) C(29) 1.306(4) . . yes F(18) C(29) 1.309(4) . . yes F(19) C(30) 1.291(5) . . yes F(20) C(30) 1.305(5) . . yes F(21) C(30) 1.321(5) . . yes F(22) F(24a) 1.38(1) . . yes F(22) C(34) 1.480(9) . . yes F(22a) F(23) 0.49(2) . . yes F(22a) C(34) 1.30(1) . . yes F(23) F(23a) 1.58(2) . . yes F(23) C(34) 1.239(9) . . yes F(23a) F(24) 1.21(1) . . yes F(23a) C(34) 1.45(1) . . yes F(24) F(24a) 0.98(1) . . yes F(24) C(34) 1.182(10) . . yes F(24a) C(34) 1.173(8) . . yes O(1) C(16) 1.263(4) . . yes O(2) C(18) 1.235(4) . . yes O(3) C(21) 1.270(4) . . yes O(4) C(23) 1.209(4) . . yes O(5) C(26) 1.248(4) . . yes O(6) C(28) 1.245(4) . . yes O(7) C(31) 1.250(4) . . yes O(8) C(33) 1.263(4) . . yes N(1) C(1) 1.332(5) . . yes N(1) C(5) 1.361(4) . . yes N(2) C(6) 1.349(4) . . yes N(2) C(9) 1.323(4) . . yes N(3) C(7) 1.342(4) . . yes N(3) C(8) 1.317(4) . . yes N(4) C(10) 1.348(4) . . yes N(4) C(14) 1.342(4) . . yes C(1) C(2) 1.363(7) . . yes C(2) C(3) 1.378(7) . . yes C(3) C(4) 1.386(6) . . yes C(4) C(5) 1.357(5) . . yes C(5) C(6) 1.472(4) . . yes C(6) C(7) 1.413(4) . . yes C(7) C(10) 1.492(4) . . yes C(8) C(9) 1.386(5) . . yes C(10) C(11) 1.376(5) . . yes C(11) C(12) 1.372(6) . . yes C(12) C(13) 1.380(6) . . yes C(13) C(14) 1.372(5) . . yes C(15) C(16) 1.525(5) . . yes C(16) C(17) 1.365(4) . . yes C(17) C(18) 1.403(4) . . yes C(18) C(19) 1.532(5) . . yes C(20) C(21) 1.508(6) . . yes C(21) C(22) 1.378(5) . . yes C(22) C(23) 1.415(6) . . yes C(23) C(24) 1.562(5) . . yes C(25) C(26) 1.550(5) . . yes C(26) C(27) 1.382(4) . . yes C(27) C(28) 1.371(5) . . yes C(28) C(29) 1.554(4) . . yes C(30) C(31) 1.544(6) . . yes C(31) C(32) 1.378(5) . . yes C(32) C(33) 1.367(6) . . yes C(33) C(34) 1.550(6) . . 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) Cu(1) O(2) 87.95(9) . 1_555 1_555 yes O(1) Cu(1) O(3) 90.1(1) . 1_555 1_555 yes O(1) Cu(1) O(4) 89.13(10) . 1_555 1_555 yes O(1) Cu(1) N(1) 95.6(1) . 1_555 1_555 yes O(1) Cu(1) N(2) 175.5(1) . 1_555 1_555 yes O(2) Cu(1) O(3) 92.3(1) . 1_555 1_555 yes O(2) Cu(1) O(4) 176.36(9) . 1_555 1_555 yes O(2) Cu(1) N(1) 91.3(1) . 1_555 1_555 yes O(2) Cu(1) N(2) 90.76(9) . 1_555 1_555 yes O(3) Cu(1) O(4) 85.6(1) . 1_555 1_555 yes O(3) Cu(1) N(1) 173.3(1) . 1_555 1_555 yes O(3) Cu(1) N(2) 94.2(1) . 1_555 1_555 yes O(4) Cu(1) N(1) 91.1(1) . 1_555 1_555 yes O(4) Cu(1) N(2) 92.31(10) . 1_555 1_555 yes N(1) Cu(1) N(2) 80.1(1) . 1_555 1_555 yes O(5) Cu(2) O(6) 89.25(8) . 1_555 1_555 yes O(5) Cu(2) O(7) 100.18(9) . 1_555 1_555 yes O(5) Cu(2) O(8) 93.38(9) . 1_555 1_555 yes O(5) Cu(2) N(3) 166.83(9) . 1_555 1_555 yes O(5) Cu(2) N(4) 95.92(10) . 1_555 1_555 yes O(6) Cu(2) O(7) 89.88(9) . 1_555 1_555 yes O(6) Cu(2) O(8) 177.19(9) . 1_555 1_555 yes O(6) Cu(2) N(3) 81.87(9) . 1_555 1_555 yes O(6) Cu(2) N(4) 92.38(10) . 1_555 1_555 yes O(7) Cu(2) O(8) 90.62(10) . 1_555 1_555 yes O(7) Cu(2) N(3) 89.57(9) . 1_555 1_555 yes O(7) Cu(2) N(4) 163.8(1) . 1_555 1_555 yes O(8) Cu(2) N(3) 95.37(9) . 1_555 1_555 yes O(8) Cu(2) N(4) 86.38(10) . 1_555 1_555 yes N(3) Cu(2) N(4) 74.87(10) . 1_555 1_555 yes F(4a) F(4) F(6a) 134(1) . 1_555 1_555 yes F(4a) F(4) C(19) 57.5(5) . 1_555 1_555 yes F(6a) F(4) C(19) 82(1) . 1_555 1_555 yes F(4) F(4a) F(5) 104.7(6) . 1_555 1_555 yes F(4) F(4a) C(19) 49.0(3) . 1_555 1_555 yes F(5) F(4a) C(19) 62.6(5) . 1_555 1_555 yes F(4a) F(5) F(5a) 120.8(7) . 1_555 1_555 yes F(4a) F(5) C(19) 68.8(5) . 1_555 1_555 yes F(5a) F(5) C(19) 56.6(4) . 1_555 1_555 yes F(5) F(5a) F(6) 137.7(9) . 1_555 1_555 yes F(5) F(5a) C(19) 61.0(5) . 1_555 1_555 yes F(6) F(5a) C(19) 79.6(8) . 1_555 1_555 yes F(5a) F(6) F(6a) 102.4(8) . 1_555 1_555 yes F(5a) F(6) C(19) 62.0(6) . 1_555 1_555 yes F(6a) F(6) C(19) 48.3(3) . 1_555 1_555 yes F(4) F(6a) F(6) 119(1) . 1_555 1_555 yes F(4) F(6a) C(19) 70.0(10) . 1_555 1_555 yes F(6) F(6a) C(19) 53.2(4) . 1_555 1_555 yes F(13a) F(13) F(15a) 133(1) . 1_555 1_555 yes F(13a) F(13) C(25) 63.3(5) . 1_555 1_555 yes F(15a) F(13) C(25) 74.6(8) . 1_555 1_555 yes F(13) F(13a) F(14) 108.6(7) . 1_555 1_555 yes F(13) F(13a) C(25) 57.0(4) . 1_555 1_555 yes F(14) F(13a) C(25) 59.8(5) . 1_555 1_555 yes F(13a) F(14) F(14a) 125.1(8) . 1_555 1_555 yes F(13a) F(14) C(25) 64.6(5) . 1_555 1_555 yes F(14a) F(14) C(25) 61.9(6) . 1_555 1_555 yes F(14) F(14a) F(15) 127.3(9) . 1_555 1_555 yes F(14) F(14a) C(25) 70.9(6) . 1_555 1_555 yes F(15) F(14a) C(25) 63.2(6) . 1_555 1_555 yes F(14a) F(15) F(15a) 100.3(5) . 1_555 1_555 yes F(14a) F(15) C(25) 54.0(4) . 1_555 1_555 yes F(15a) F(15) C(25) 53.3(3) . 1_555 1_555 yes F(13) F(15a) F(15) 122.5(10) . 1_555 1_555 yes F(13) F(15a) C(25) 70.2(7) . 1_555 1_555 yes F(15) F(15a) C(25) 55.2(4) . 1_555 1_555 yes F(24a) F(22) C(34) 48.3(4) . 1_555 1_555 yes F(23) F(22a) C(34) 72(1) . 1_555 1_555 yes F(22a) F(23) F(23a) 144(1) . 1_555 1_555 yes F(22a) F(23) C(34) 85(1) . 1_555 1_555 yes F(23a) F(23) C(34) 60.5(7) . 1_555 1_555 yes F(23) F(23a) F(24) 89.4(8) . 1_555 1_555 yes F(23) F(23a) C(34) 48.0(5) . 1_555 1_555 yes F(24) F(23a) C(34) 51.8(5) . 1_555 1_555 yes F(23a) F(24) F(24a) 137(1) . 1_555 1_555 yes F(23a) F(24) C(34) 74.8(9) . 1_555 1_555 yes F(24a) F(24) C(34) 65.1(8) . 1_555 1_555 yes F(22) F(24a) F(24) 134(1) . 1_555 1_555 yes F(22) F(24a) C(34) 70.4(7) . 1_555 1_555 yes F(24) F(24a) C(34) 66.0(7) . 1_555 1_555 yes Cu(1) O(1) C(16) 126.4(2) . 1_555 1_555 yes Cu(1) O(2) C(18) 121.1(2) . 1_555 1_555 yes Cu(1) O(3) C(21) 124.8(2) . 1_555 1_555 yes Cu(1) O(4) C(23) 119.4(2) . 1_555 1_555 yes Cu(2) O(5) C(26) 121.8(2) . 1_555 1_555 yes Cu(2) O(6) C(28) 127.1(2) . 1_555 1_555 yes Cu(2) O(7) C(31) 123.3(2) . 1_555 1_555 yes Cu(2) O(8) C(33) 122.9(2) . 1_555 1_555 yes Cu(1) N(1) C(1) 125.5(3) . 1_555 1_555 yes Cu(1) N(1) C(5) 115.6(2) . 1_555 1_555 yes C(1) N(1) C(5) 118.1(3) . 1_555 1_555 yes Cu(1) N(2) C(6) 113.6(2) . 1_555 1_555 yes Cu(1) N(2) C(9) 125.3(2) . 1_555 1_555 yes C(6) N(2) C(9) 120.6(3) . 1_555 1_555 yes Cu(2) N(3) C(7) 102.5(2) . 1_555 1_555 yes Cu(2) N(3) C(8) 129.7(2) . 1_555 1_555 yes C(7) N(3) C(8) 118.9(3) . 1_555 1_555 yes Cu(2) N(4) C(10) 119.6(2) . 1_555 1_555 yes Cu(2) N(4) C(14) 120.7(2) . 1_555 1_555 yes C(10) N(4) C(14) 117.9(3) . 1_555 1_555 yes N(1) C(1) C(2) 123.1(4) . 1_555 1_555 yes C(1) C(2) C(3) 119.4(4) . 1_555 1_555 yes C(2) C(3) C(4) 117.6(5) . 1_555 1_555 yes C(3) C(4) C(5) 120.6(4) . 1_555 1_555 yes N(1) C(5) C(4) 121.2(3) . 1_555 1_555 yes N(1) C(5) C(6) 113.5(3) . 1_555 1_555 yes C(4) C(5) C(6) 125.1(3) . 1_555 1_555 yes N(2) C(6) C(5) 114.2(3) . 1_555 1_555 yes N(2) C(6) C(7) 118.0(3) . 1_555 1_555 yes C(5) C(6) C(7) 127.6(3) . 1_555 1_555 yes N(3) C(7) C(6) 120.2(3) . 1_555 1_555 yes N(3) C(7) C(10) 114.8(3) . 1_555 1_555 yes C(6) C(7) C(10) 124.9(3) . 1_555 1_555 yes N(3) C(8) C(9) 121.5(3) . 1_555 1_555 yes N(2) C(9) C(8) 119.6(3) . 1_555 1_555 yes N(4) C(10) C(7) 115.2(3) . 1_555 1_555 yes N(4) C(10) C(11) 122.0(3) . 1_555 1_555 yes C(7) C(10) C(11) 122.7(3) . 1_555 1_555 yes C(10) C(11) C(12) 119.3(4) . 1_555 1_555 yes C(11) C(12) C(13) 119.1(4) . 1_555 1_555 yes C(12) C(13) C(14) 118.7(4) . 1_555 1_555 yes N(4) C(14) C(13) 122.8(4) . 1_555 1_555 yes F(1) C(15) F(2) 106.5(4) . 1_555 1_555 yes F(1) C(15) F(3) 108.0(4) . 1_555 1_555 yes F(1) C(15) C(16) 110.2(3) . 1_555 1_555 yes F(2) C(15) F(3) 106.4(3) . 1_555 1_555 yes F(2) C(15) C(16) 113.7(3) . 1_555 1_555 yes F(3) C(15) C(16) 111.7(4) . 1_555 1_555 yes O(1) C(16) C(15) 111.3(3) . 1_555 1_555 yes O(1) C(16) C(17) 129.9(3) . 1_555 1_555 yes C(15) C(16) C(17) 118.8(3) . 1_555 1_555 yes C(16) C(17) C(18) 123.2(3) . 1_555 1_555 yes O(2) C(18) C(17) 129.0(3) . 1_555 1_555 yes O(2) C(18) C(19) 113.5(3) . 1_555 1_555 yes C(17) C(18) C(19) 117.5(3) . 1_555 1_555 yes F(4) C(19) F(4a) 73.5(6) . 1_555 1_555 yes F(4) C(19) F(5) 114.0(6) . 1_555 1_555 yes F(4) C(19) F(5a) 126.5(5) . 1_555 1_555 yes F(4) C(19) F(6) 104.0(6) . 1_555 1_555 yes F(4) C(19) F(6a) 27.8(6) . 1_555 1_555 yes F(4) C(19) C(18) 114.5(4) . 1_555 1_555 yes F(4a) C(19) F(5) 48.5(4) . 1_555 1_555 yes F(4a) C(19) F(5a) 107.4(7) . 1_555 1_555 yes F(4a) C(19) F(6) 136.4(5) . 1_555 1_555 yes F(4a) C(19) F(6a) 99.4(5) . 1_555 1_555 yes F(4a) C(19) C(18) 112.1(4) . 1_555 1_555 yes F(5) C(19) F(5a) 62.4(6) . 1_555 1_555 yes F(5) C(19) F(6) 99.6(5) . 1_555 1_555 yes F(5) C(19) F(6a) 129.7(5) . 1_555 1_555 yes F(5) C(19) C(18) 114.5(4) . 1_555 1_555 yes F(5a) C(19) F(6) 38.4(6) . 1_555 1_555 yes F(5a) C(19) F(6a) 109.3(6) . 1_555 1_555 yes F(5a) C(19) C(18) 113.9(4) . 1_555 1_555 yes F(6) C(19) F(6a) 78.5(5) . 1_555 1_555 yes F(6) C(19) C(18) 108.3(4) . 1_555 1_555 yes F(6a) C(19) C(18) 113.6(4) . 1_555 1_555 yes F(7) C(20) F(8) 104.9(4) . 1_555 1_555 yes F(7) C(20) F(9) 106.4(4) . 1_555 1_555 yes F(7) C(20) C(21) 111.7(4) . 1_555 1_555 yes F(8) C(20) F(9) 108.5(4) . 1_555 1_555 yes F(8) C(20) C(21) 112.6(4) . 1_555 1_555 yes F(9) C(20) C(21) 112.3(4) . 1_555 1_555 yes O(3) C(21) C(20) 112.0(4) . 1_555 1_555 yes O(3) C(21) C(22) 128.5(4) . 1_555 1_555 yes C(20) C(21) C(22) 119.5(4) . 1_555 1_555 yes C(21) C(22) C(23) 121.9(3) . 1_555 1_555 yes O(4) C(23) C(22) 128.8(4) . 1_555 1_555 yes O(4) C(23) C(24) 113.4(4) . 1_555 1_555 yes C(22) C(23) C(24) 117.8(4) . 1_555 1_555 yes F(10) C(24) F(11) 106.7(3) . 1_555 1_555 yes F(10) C(24) F(12) 109.5(4) . 1_555 1_555 yes F(10) C(24) C(23) 109.1(3) . 1_555 1_555 yes F(11) C(24) F(12) 107.9(4) . 1_555 1_555 yes F(11) C(24) C(23) 112.9(4) . 1_555 1_555 yes F(12) C(24) C(23) 110.6(3) . 1_555 1_555 yes F(13) C(25) F(13a) 59.7(5) . 1_555 1_555 yes F(13) C(25) F(14) 107.4(6) . 1_555 1_555 yes F(13) C(25) F(14a) 135.1(6) . 1_555 1_555 yes F(13) C(25) F(15) 104.8(5) . 1_555 1_555 yes F(13) C(25) F(15a) 35.2(5) . 1_555 1_555 yes F(13) C(25) C(26) 111.1(4) . 1_555 1_555 yes F(13a) C(25) F(14) 55.6(5) . 1_555 1_555 yes F(13a) C(25) F(14a) 102.0(7) . 1_555 1_555 yes F(13a) C(25) F(15) 141.9(5) . 1_555 1_555 yes F(13a) C(25) F(15a) 93.3(6) . 1_555 1_555 yes F(13a) C(25) C(26) 107.2(4) . 1_555 1_555 yes F(14) C(25) F(14a) 47.2(6) . 1_555 1_555 yes F(14) C(25) F(15) 105.8(5) . 1_555 1_555 yes F(14) C(25) F(15a) 127.2(5) . 1_555 1_555 yes F(14) C(25) C(26) 116.1(4) . 1_555 1_555 yes F(14a) C(25) F(15) 62.8(7) . 1_555 1_555 yes F(14a) C(25) F(15a) 122.9(7) . 1_555 1_555 yes F(14a) C(25) C(26) 113.6(5) . 1_555 1_555 yes F(15) C(25) F(15a) 71.4(5) . 1_555 1_555 yes F(15) C(25) C(26) 110.9(3) . 1_555 1_555 yes F(15a) C(25) C(26) 113.4(4) . 1_555 1_555 yes O(5) C(26) C(25) 112.9(3) . 1_555 1_555 yes O(5) C(26) C(27) 128.4(3) . 1_555 1_555 yes C(25) C(26) C(27) 118.7(3) . 1_555 1_555 yes C(26) C(27) C(28) 124.1(3) . 1_555 1_555 yes O(6) C(28) C(27) 129.3(3) . 1_555 1_555 yes O(6) C(28) C(29) 112.4(3) . 1_555 1_555 yes C(27) C(28) C(29) 118.3(3) . 1_555 1_555 yes F(16) C(29) F(17) 106.0(3) . 1_555 1_555 yes F(16) C(29) F(18) 105.6(3) . 1_555 1_555 yes F(16) C(29) C(28) 110.2(3) . 1_555 1_555 yes F(17) C(29) F(18) 110.1(3) . 1_555 1_555 yes F(17) C(29) C(28) 112.9(3) . 1_555 1_555 yes F(18) C(29) C(28) 111.6(3) . 1_555 1_555 yes F(19) C(30) F(20) 107.1(4) . 1_555 1_555 yes F(19) C(30) F(21) 108.9(4) . 1_555 1_555 yes F(19) C(30) C(31) 112.6(3) . 1_555 1_555 yes F(20) C(30) F(21) 105.9(4) . 1_555 1_555 yes F(20) C(30) C(31) 112.5(4) . 1_555 1_555 yes F(21) C(30) C(31) 109.6(3) . 1_555 1_555 yes O(7) C(31) C(30) 112.7(3) . 1_555 1_555 yes O(7) C(31) C(32) 128.7(4) . 1_555 1_555 yes C(30) C(31) C(32) 118.5(3) . 1_555 1_555 yes C(31) C(32) C(33) 121.0(4) . 1_555 1_555 yes O(8) C(33) C(32) 128.6(3) . 1_555 1_555 yes O(8) C(33) C(34) 111.6(4) . 1_555 1_555 yes C(32) C(33) C(34) 119.8(4) . 1_555 1_555 yes F(22) C(34) F(22a) 82.1(7) . 1_555 1_555 yes F(22) C(34) F(23) 99.0(7) . 1_555 1_555 yes F(22) C(34) F(23a) 151.5(5) . 1_555 1_555 yes F(22) C(34) F(24) 109.2(7) . 1_555 1_555 yes F(22) C(34) F(24a) 61.2(6) . 1_555 1_555 yes F(22) C(34) C(33) 103.8(5) . 1_555 1_555 yes F(22a) C(34) F(23) 22.1(8) . 1_555 1_555 yes F(22a) C(34) F(23a) 93.0(8) . 1_555 1_555 yes F(22a) C(34) F(24) 129.3(8) . 1_555 1_555 yes F(22a) C(34) F(24a) 126.1(8) . 1_555 1_555 yes F(22a) C(34) C(33) 108.1(6) . 1_555 1_555 yes F(23) C(34) F(23a) 71.5(7) . 1_555 1_555 yes F(23) C(34) F(24) 109.8(8) . 1_555 1_555 yes F(23) C(34) F(24a) 124.6(6) . 1_555 1_555 yes F(23) C(34) C(33) 117.3(5) . 1_555 1_555 yes F(23a) C(34) F(24) 53.5(7) . 1_555 1_555 yes F(23a) C(34) F(24a) 101.4(8) . 1_555 1_555 yes F(23a) C(34) C(33) 104.3(5) . 1_555 1_555 yes F(24) C(34) F(24a) 49.0(7) . 1_555 1_555 yes F(24) C(34) C(33) 115.9(6) . 1_555 1_555 yes F(24a) C(34) C(33) 117.6(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 Cu(1) O(1) C(16) C(15) -163.4(3) 1_555 1_555 1_555 1_555 yes Cu(1) O(1) C(16) C(17) 15.6(6) 1_555 1_555 1_555 1_555 yes Cu(1) O(2) C(18) C(17) -6.2(5) 1_555 1_555 1_555 1_555 yes Cu(1) O(2) C(18) C(19) 172.1(2) 1_555 1_555 1_555 1_555 yes Cu(1) O(3) C(21) C(20) -155.0(3) 1_555 1_555 1_555 1_555 yes Cu(1) O(3) C(21) C(22) 22.6(5) 1_555 1_555 1_555 1_555 yes Cu(1) O(4) C(23) C(22) -22.9(5) 1_555 1_555 1_555 1_555 yes Cu(1) O(4) C(23) C(24) 158.9(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(1) C(1) C(2) -170.2(4) 1_555 1_555 1_555 1_555 yes Cu(1) N(1) C(5) C(4) 168.7(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(1) C(5) C(6) -6.3(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(6) C(5) -19.0(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(6) C(7) 164.8(2) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(9) C(8) -173.6(2) 1_555 1_555 1_555 1_555 yes Cu(2) O(5) C(26) C(25) 179.1(2) 1_555 1_555 1_555 1_555 yes Cu(2) O(5) C(26) C(27) 0.8(5) 1_555 1_555 1_555 1_555 yes Cu(2) O(6) C(28) C(27) 2.3(5) 1_555 1_555 1_555 1_555 yes Cu(2) O(6) C(28) C(29) -178.7(2) 1_555 1_555 1_555 1_555 yes Cu(2) O(7) C(31) C(30) 165.6(2) 1_555 1_555 1_555 1_555 yes Cu(2) O(7) C(31) C(32) -11.0(5) 1_555 1_555 1_555 1_555 yes Cu(2) O(8) C(33) C(32) 15.3(6) 1_555 1_555 1_555 1_555 yes Cu(2) O(8) C(33) C(34) -165.5(3) 1_555 1_555 1_555 1_555 yes Cu(2) N(3) C(7) C(6) 145.2(2) 1_555 1_555 1_555 1_555 yes Cu(2) N(3) C(7) C(10) -37.6(3) 1_555 1_555 1_555 1_555 yes Cu(2) N(3) C(8) C(9) -146.2(3) 1_555 1_555 1_555 1_555 yes Cu(2) N(4) C(10) C(7) -13.9(4) 1_555 1_555 1_555 1_555 yes Cu(2) N(4) C(10) C(11) 162.4(3) 1_555 1_555 1_555 1_555 yes Cu(2) N(4) C(14) C(13) -163.3(3) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) O(1) 69.4(4) 1_555 1_555 1_555 1_555 yes F(1) C(15) C(16) C(17) -109.8(4) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) O(1) -171.1(3) 1_555 1_555 1_555 1_555 yes F(2) C(15) C(16) C(17) 9.7(5) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) O(1) -50.7(4) 1_555 1_555 1_555 1_555 yes F(3) C(15) C(16) C(17) 130.1(4) 1_555 1_555 1_555 1_555 yes F(4) F(4a) F(5) F(5a) -2.7(8) 1_555 1_555 1_555 1_555 yes F(4) F(4a) F(5) C(19) -25.9(4) 1_555 1_555 1_555 1_555 yes F(4) F(4a) C(19) F(5) 145.9(6) 1_555 1_555 1_555 1_555 yes F(4) F(4a) C(19) F(5a) 123.8(6) 1_555 1_555 1_555 1_555 yes F(4) F(4a) C(19) F(6) 93.2(7) 1_555 1_555 1_555 1_555 yes F(4) F(4a) C(19) F(6a) 10.0(6) 1_555 1_555 1_555 1_555 yes F(4) F(4a) C(19) C(18) -110.3(5) 1_555 1_555 1_555 1_555 yes F(4) F(6a) F(6) F(5a) -7(1) 1_555 1_555 1_555 1_555 yes F(4) F(6a) F(6) C(19) 25(1) 1_555 1_555 1_555 1_555 yes F(4) F(6a) C(19) F(4a) -20(1) 1_555 1_555 1_555 1_555 yes F(4) F(6a) C(19) F(5) -63(1) 1_555 1_555 1_555 1_555 yes F(4) F(6a) C(19) F(5a) -133(1) 1_555 1_555 1_555 1_555 yes F(4) F(6a) C(19) F(6) -156(1) 1_555 1_555 1_555 1_555 yes F(4) F(6a) C(19) C(18) 98(1) 1_555 1_555 1_555 1_555 yes F(4) C(19) F(4a) F(5) -145.9(6) 1_555 1_555 1_555 1_555 yes F(4) C(19) F(5) F(4a) 36.0(7) 1_555 1_555 1_555 1_555 yes F(4) C(19) F(5) F(5a) -120.1(6) 1_555 1_555 1_555 1_555 yes F(4) C(19) F(5a) F(5) 100.6(9) 1_555 1_555 1_555 1_555 yes F(4) C(19) F(5a) F(6) -63(1) 1_555 1_555 1_555 1_555 yes F(4) C(19) F(6) F(5a) 132.1(8) 1_555 1_555 1_555 1_555 yes F(4) C(19) F(6) F(6a) -11.0(6) 1_555 1_555 1_555 1_555 yes F(4) C(19) F(6a) F(6) 156(1) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) O(2) 66.3(7) 1_555 1_555 1_555 1_555 yes F(4) C(19) C(18) C(17) -115.2(6) 1_555 1_555 1_555 1_555 yes F(4a) F(4) F(6a) F(6) 4(1) 1_555 1_555 1_555 1_555 yes F(4a) F(4) F(6a) C(19) 25(1) 1_555 1_555 1_555 1_555 yes F(4a) F(4) C(19) F(5) -27.3(5) 1_555 1_555 1_555 1_555 yes F(4a) F(4) C(19) F(5a) -99.7(9) 1_555 1_555 1_555 1_555 yes F(4a) F(4) C(19) F(6) -134.8(5) 1_555 1_555 1_555 1_555 yes F(4a) F(4) C(19) F(6a) -158(1) 1_555 1_555 1_555 1_555 yes F(4a) F(4) C(19) C(18) 107.2(5) 1_555 1_555 1_555 1_555 yes F(4a) F(5) F(5a) F(6) -2(1) 1_555 1_555 1_555 1_555 yes F(4a) F(5) F(5a) C(19) -26.1(6) 1_555 1_555 1_555 1_555 yes F(4a) F(5) C(19) F(5a) 156.1(6) 1_555 1_555 1_555 1_555 yes F(4a) F(5) C(19) F(6) 146.1(5) 1_555 1_555 1_555 1_555 yes F(4a) F(5) C(19) F(6a) 63.2(8) 1_555 1_555 1_555 1_555 yes F(4a) F(5) C(19) C(18) -98.6(5) 1_555 1_555 1_555 1_555 yes F(4a) C(19) F(4) F(6a) 158(1) 1_555 1_555 1_555 1_555 yes F(4a) C(19) F(5) F(5a) -156.1(6) 1_555 1_555 1_555 1_555 yes F(4a) C(19) F(5a) F(5) 18.6(5) 1_555 1_555 1_555 1_555 yes F(4a) C(19) F(5a) F(6) -145.5(7) 1_555 1_555 1_555 1_555 yes F(4a) C(19) F(6) F(5a) 51.5(10) 1_555 1_555 1_555 1_555 yes F(4a) C(19) F(6) F(6a) -91.6(7) 1_555 1_555 1_555 1_555 yes F(4a) C(19) F(6a) F(6) 135.6(5) 1_555 1_555 1_555 1_555 yes F(4a) C(19) C(18) O(2) 147.6(5) 1_555 1_555 1_555 1_555 yes F(4a) C(19) C(18) C(17) -33.9(6) 1_555 1_555 1_555 1_555 yes F(5) F(4a) F(4) F(6a) 0(1) 1_555 1_555 1_555 1_555 yes F(5) F(4a) F(4) C(19) 30.9(5) 1_555 1_555 1_555 1_555 yes F(5) F(4a) C(19) F(5a) -22.1(6) 1_555 1_555 1_555 1_555 yes F(5) F(4a) C(19) F(6) -52.8(8) 1_555 1_555 1_555 1_555 yes F(5) F(4a) C(19) F(6a) -135.9(6) 1_555 1_555 1_555 1_555 yes F(5) F(4a) C(19) C(18) 103.8(5) 1_555 1_555 1_555 1_555 yes F(5) F(5a) F(6) F(6a) 6(1) 1_555 1_555 1_555 1_555 yes F(5) F(5a) F(6) C(19) -20.8(10) 1_555 1_555 1_555 1_555 yes F(5) F(5a) C(19) F(6) 164.1(8) 1_555 1_555 1_555 1_555 yes F(5) F(5a) C(19) F(6a) 125.5(5) 1_555 1_555 1_555 1_555 yes F(5) F(5a) C(19) C(18) -106.2(5) 1_555 1_555 1_555 1_555 yes F(5) C(19) F(4) F(6a) 131(1) 1_555 1_555 1_555 1_555 yes F(5) C(19) F(5a) F(6) -164.1(8) 1_555 1_555 1_555 1_555 yes F(5) C(19) F(6) F(5a) 14.2(7) 1_555 1_555 1_555 1_555 yes F(5) C(19) F(6) F(6a) -128.9(5) 1_555 1_555 1_555 1_555 yes F(5) C(19) F(6a) F(6) 93.0(7) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) O(2) -159.3(5) 1_555 1_555 1_555 1_555 yes F(5) C(19) C(18) C(17) 19.2(6) 1_555 1_555 1_555 1_555 yes F(5a) F(5) F(4a) C(19) 23.2(6) 1_555 1_555 1_555 1_555 yes F(5a) F(5) C(19) F(6) -9.9(5) 1_555 1_555 1_555 1_555 yes F(5a) F(5) C(19) F(6a) -92.9(8) 1_555 1_555 1_555 1_555 yes F(5a) F(5) C(19) C(18) 105.3(5) 1_555 1_555 1_555 1_555 yes F(5a) F(6) F(6a) C(19) -32.9(7) 1_555 1_555 1_555 1_555 yes F(5a) F(6) C(19) F(6a) 143.1(8) 1_555 1_555 1_555 1_555 yes F(5a) F(6) C(19) C(18) -105.7(7) 1_555 1_555 1_555 1_555 yes F(5a) C(19) F(4) F(6a) 58(1) 1_555 1_555 1_555 1_555 yes F(5a) C(19) F(6) F(6a) -143.1(8) 1_555 1_555 1_555 1_555 yes F(5a) C(19) F(6a) F(6) 23.3(6) 1_555 1_555 1_555 1_555 yes F(5a) C(19) C(18) O(2) -90.2(7) 1_555 1_555 1_555 1_555 yes F(5a) C(19) C(18) C(17) 88.3(7) 1_555 1_555 1_555 1_555 yes F(6) F(5a) F(5) C(19) 23(1) 1_555 1_555 1_555 1_555 yes F(6) F(5a) C(19) F(6a) -38.6(8) 1_555 1_555 1_555 1_555 yes F(6) F(5a) C(19) C(18) 89.6(7) 1_555 1_555 1_555 1_555 yes F(6) F(6a) F(4) C(19) -21.3(9) 1_555 1_555 1_555 1_555 yes F(6) F(6a) C(19) C(18) -105.1(4) 1_555 1_555 1_555 1_555 yes F(6) C(19) F(4) F(6a) 23(1) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) O(2) -49.2(5) 1_555 1_555 1_555 1_555 yes F(6) C(19) C(18) C(17) 129.3(4) 1_555 1_555 1_555 1_555 yes F(6a) F(4) F(4a) C(19) -30(1) 1_555 1_555 1_555 1_555 yes F(6a) F(4) C(19) C(18) -94(1) 1_555 1_555 1_555 1_555 yes F(6a) F(6) F(5a) C(19) 27.3(5) 1_555 1_555 1_555 1_555 yes F(6a) F(6) C(19) C(18) 111.2(4) 1_555 1_555 1_555 1_555 yes F(6a) C(19) C(18) O(2) 35.9(6) 1_555 1_555 1_555 1_555 yes F(6a) C(19) C(18) C(17) -145.6(5) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) O(3) 69.0(5) 1_555 1_555 1_555 1_555 yes F(7) C(20) C(21) C(22) -108.8(5) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) O(3) -173.2(3) 1_555 1_555 1_555 1_555 yes F(8) C(20) C(21) C(22) 8.9(5) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) O(3) -50.4(5) 1_555 1_555 1_555 1_555 yes F(9) C(20) C(21) C(22) 131.7(4) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) O(4) 76.0(5) 1_555 1_555 1_555 1_555 yes F(10) C(24) C(23) C(22) -102.4(4) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) O(4) -165.5(4) 1_555 1_555 1_555 1_555 yes F(11) C(24) C(23) C(22) 16.0(5) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) O(4) -44.5(5) 1_555 1_555 1_555 1_555 yes F(12) C(24) C(23) C(22) 137.1(4) 1_555 1_555 1_555 1_555 yes F(13) F(13a) F(14) F(14a) -17(1) 1_555 1_555 1_555 1_555 yes F(13) F(13a) F(14) C(25) -30.6(5) 1_555 1_555 1_555 1_555 yes F(13) F(13a) C(25) F(14) 144.9(7) 1_555 1_555 1_555 1_555 yes F(13) F(13a) C(25) F(14a) 135.6(7) 1_555 1_555 1_555 1_555 yes F(13) F(13a) C(25) F(15) 74.7(10) 1_555 1_555 1_555 1_555 yes F(13) F(13a) C(25) F(15a) 11.0(6) 1_555 1_555 1_555 1_555 yes F(13) F(13a) C(25) C(26) -104.8(5) 1_555 1_555 1_555 1_555 yes F(13) F(15a) F(15) F(14a) -6(1) 1_555 1_555 1_555 1_555 yes F(13) F(15a) F(15) C(25) 21.5(10) 1_555 1_555 1_555 1_555 yes F(13) F(15a) C(25) F(13a) -16.6(9) 1_555 1_555 1_555 1_555 yes F(13) F(15a) C(25) F(14) -64(1) 1_555 1_555 1_555 1_555 yes F(13) F(15a) C(25) F(14a) -123(1) 1_555 1_555 1_555 1_555 yes F(13) F(15a) C(25) F(15) -160.9(9) 1_555 1_555 1_555 1_555 yes F(13) F(15a) C(25) C(26) 93.8(8) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(13a) F(14) -144.9(7) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(14) F(13a) 31.3(6) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(14) F(14a) -136.2(9) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(14a) F(14) 69(1) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(14a) F(15) -83(1) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(15) F(14a) 133.5(6) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(15) F(15a) -11.3(5) 1_555 1_555 1_555 1_555 yes F(13) C(25) F(15a) F(15) 160.9(9) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) O(5) 71.6(6) 1_555 1_555 1_555 1_555 yes F(13) C(25) C(26) C(27) -109.9(6) 1_555 1_555 1_555 1_555 yes F(13a) F(13) F(15a) F(15) 5(1) 1_555 1_555 1_555 1_555 yes F(13a) F(13) F(15a) C(25) 24(1) 1_555 1_555 1_555 1_555 yes F(13a) F(13) C(25) F(14) -29.8(6) 1_555 1_555 1_555 1_555 yes F(13a) F(13) C(25) F(14a) -75(1) 1_555 1_555 1_555 1_555 yes F(13a) F(13) C(25) F(15) -142.0(6) 1_555 1_555 1_555 1_555 yes F(13a) F(13) C(25) F(15a) -160(1) 1_555 1_555 1_555 1_555 yes F(13a) F(13) C(25) C(26) 98.2(5) 1_555 1_555 1_555 1_555 yes F(13a) F(14) F(14a) F(15) 16(1) 1_555 1_555 1_555 1_555 yes F(13a) F(14) F(14a) C(25) -13(1) 1_555 1_555 1_555 1_555 yes F(13a) F(14) C(25) F(14a) 167.5(10) 1_555 1_555 1_555 1_555 yes F(13a) F(14) C(25) F(15) 142.9(6) 1_555 1_555 1_555 1_555 yes F(13a) F(14) C(25) F(15a) 64.4(8) 1_555 1_555 1_555 1_555 yes F(13a) F(14) C(25) C(26) -93.7(6) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(13) F(15a) 160(1) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(14) F(14a) -167.5(10) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(14a) F(14) 10.5(9) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(14a) F(15) -142.7(5) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(15) F(14a) 73(1) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(15) F(15a) -70.8(10) 1_555 1_555 1_555 1_555 yes F(13a) C(25) F(15a) F(15) 144.3(5) 1_555 1_555 1_555 1_555 yes F(13a) C(25) C(26) O(5) 135.1(5) 1_555 1_555 1_555 1_555 yes F(13a) C(25) C(26) C(27) -46.4(6) 1_555 1_555 1_555 1_555 yes F(14) F(13a) F(13) F(15a) 5(1) 1_555 1_555 1_555 1_555 yes F(14) F(13a) F(13) C(25) 31.6(6) 1_555 1_555 1_555 1_555 yes F(14) F(13a) C(25) F(14a) -9.3(8) 1_555 1_555 1_555 1_555 yes F(14) F(13a) C(25) F(15) -70.3(10) 1_555 1_555 1_555 1_555 yes F(14) F(13a) C(25) F(15a) -134.0(6) 1_555 1_555 1_555 1_555 yes F(14) F(13a) C(25) C(26) 110.3(5) 1_555 1_555 1_555 1_555 yes F(14) F(14a) F(15) F(15a) -4(1) 1_555 1_555 1_555 1_555 yes F(14) F(14a) F(15) C(25) -32.4(9) 1_555 1_555 1_555 1_555 yes F(14) F(14a) C(25) F(15) 153.2(8) 1_555 1_555 1_555 1_555 yes F(14) F(14a) C(25) F(15a) 112.5(9) 1_555 1_555 1_555 1_555 yes F(14) F(14a) C(25) C(26) -104.5(6) 1_555 1_555 1_555 1_555 yes F(14) C(25) F(13) F(15a) 131.0(9) 1_555 1_555 1_555 1_555 yes F(14) C(25) F(14a) F(15) -153.2(8) 1_555 1_555 1_555 1_555 yes F(14) C(25) F(15) F(14a) 20.1(6) 1_555 1_555 1_555 1_555 yes F(14) C(25) F(15) F(15a) -124.6(6) 1_555 1_555 1_555 1_555 yes F(14) C(25) F(15a) F(15) 96.1(7) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) O(5) -165.3(5) 1_555 1_555 1_555 1_555 yes F(14) C(25) C(26) C(27) 13.2(6) 1_555 1_555 1_555 1_555 yes F(14a) F(14) F(13a) C(25) 13(1) 1_555 1_555 1_555 1_555 yes F(14a) F(14) C(25) F(15) -24.7(8) 1_555 1_555 1_555 1_555 yes F(14a) F(14) C(25) F(15a) -103(1) 1_555 1_555 1_555 1_555 yes F(14a) F(14) C(25) C(26) 98.8(8) 1_555 1_555 1_555 1_555 yes F(14a) F(15) F(15a) C(25) -28.3(5) 1_555 1_555 1_555 1_555 yes F(14a) F(15) C(25) F(15a) 144.7(6) 1_555 1_555 1_555 1_555 yes F(14a) F(15) C(25) C(26) -106.6(6) 1_555 1_555 1_555 1_555 yes F(14a) C(25) F(13) F(15a) 84(1) 1_555 1_555 1_555 1_555 yes F(14a) C(25) F(15) F(15a) -144.7(6) 1_555 1_555 1_555 1_555 yes F(14a) C(25) F(15a) F(15) 37.7(7) 1_555 1_555 1_555 1_555 yes F(14a) C(25) C(26) O(5) -113.0(8) 1_555 1_555 1_555 1_555 yes F(14a) C(25) C(26) C(27) 65.5(8) 1_555 1_555 1_555 1_555 yes F(15) F(14a) F(14) C(25) 30.4(8) 1_555 1_555 1_555 1_555 yes F(15) F(14a) C(25) F(15a) -40.7(7) 1_555 1_555 1_555 1_555 yes F(15) F(14a) C(25) C(26) 102.3(5) 1_555 1_555 1_555 1_555 yes F(15) F(15a) F(13) C(25) -18.6(8) 1_555 1_555 1_555 1_555 yes F(15) F(15a) C(25) C(26) -105.3(4) 1_555 1_555 1_555 1_555 yes F(15) C(25) F(13) F(15a) 18.8(9) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) O(5) -44.5(5) 1_555 1_555 1_555 1_555 yes F(15) C(25) C(26) C(27) 134.0(4) 1_555 1_555 1_555 1_555 yes F(15a) F(13) F(13a) C(25) -26(1) 1_555 1_555 1_555 1_555 yes F(15a) F(13) C(25) C(26) -101.1(8) 1_555 1_555 1_555 1_555 yes F(15a) F(15) F(14a) C(25) 28.1(5) 1_555 1_555 1_555 1_555 yes F(15a) F(15) C(25) C(26) 108.7(5) 1_555 1_555 1_555 1_555 yes F(15a) C(25) C(26) O(5) 33.6(6) 1_555 1_555 1_555 1_555 yes F(15a) C(25) C(26) C(27) -147.9(5) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) O(6) 40.8(4) 1_555 1_555 1_555 1_555 yes F(16) C(29) C(28) C(27) -140.1(3) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) O(6) 159.2(3) 1_555 1_555 1_555 1_555 yes F(17) C(29) C(28) C(27) -21.7(5) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) O(6) -76.2(4) 1_555 1_555 1_555 1_555 yes F(18) C(29) C(28) C(27) 102.9(4) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) O(7) 42.1(5) 1_555 1_555 1_555 1_555 yes F(19) C(30) C(31) C(32) -140.9(4) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) O(7) 163.2(3) 1_555 1_555 1_555 1_555 yes F(20) C(30) C(31) C(32) -19.8(5) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) O(7) -79.3(4) 1_555 1_555 1_555 1_555 yes F(21) C(30) C(31) C(32) 97.7(5) 1_555 1_555 1_555 1_555 yes F(22) F(24a) F(24) F(23a) -3(2) 1_555 1_555 1_555 1_555 yes F(22) F(24a) F(24) C(34) 16(1) 1_555 1_555 1_555 1_555 yes F(22) F(24a) C(34) F(22a) -53.5(10) 1_555 1_555 1_555 1_555 yes F(22) F(24a) C(34) F(23) -80(1) 1_555 1_555 1_555 1_555 yes F(22) F(24a) C(34) F(23a) -155.8(6) 1_555 1_555 1_555 1_555 yes F(22) F(24a) C(34) F(24) -167.4(9) 1_555 1_555 1_555 1_555 yes F(22) F(24a) C(34) C(33) 91.2(7) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(22a) F(23) -139(1) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(23) F(22a) 40(1) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(23) F(23a) -152.3(6) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(23a) F(23) 74(1) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(23a) F(24) -59(1) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(24) F(23a) 154.2(7) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(24) F(24a) -11.7(8) 1_555 1_555 1_555 1_555 yes F(22) C(34) F(24a) F(24) 167.4(9) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) O(8) 67.3(6) 1_555 1_555 1_555 1_555 yes F(22) C(34) C(33) C(32) -113.4(5) 1_555 1_555 1_555 1_555 yes F(22a) F(23) F(23a) F(24) 57(3) 1_555 1_555 1_555 1_555 yes F(22a) F(23) F(23a) C(34) 22(3) 1_555 1_555 1_555 1_555 yes F(22a) F(23) C(34) F(23a) -167(1) 1_555 1_555 1_555 1_555 yes F(22a) F(23) C(34) F(24) 154(1) 1_555 1_555 1_555 1_555 yes F(22a) F(23) C(34) F(24a) 101(1) 1_555 1_555 1_555 1_555 yes F(22a) F(23) C(34) C(33) -70(1) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(22) F(24a) 139.0(7) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(23) F(23a) 167(1) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(23a) F(23) -4.9(7) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(23a) F(24) -138.6(8) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(24) F(23a) 58(1) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(24) F(24a) -107(1) 1_555 1_555 1_555 1_555 yes F(22a) C(34) F(24a) F(24) 113(1) 1_555 1_555 1_555 1_555 yes F(22a) C(34) C(33) O(8) 153.4(7) 1_555 1_555 1_555 1_555 yes F(22a) C(34) C(33) C(32) -27.3(9) 1_555 1_555 1_555 1_555 yes F(23) F(22a) C(34) F(23a) 12(1) 1_555 1_555 1_555 1_555 yes F(23) F(22a) C(34) F(24) -31(2) 1_555 1_555 1_555 1_555 yes F(23) F(22a) C(34) F(24a) -94(1) 1_555 1_555 1_555 1_555 yes F(23) F(22a) C(34) C(33) 118(1) 1_555 1_555 1_555 1_555 yes F(23) F(23a) F(24) F(24a) -13(1) 1_555 1_555 1_555 1_555 yes F(23) F(23a) F(24) C(34) -32.5(5) 1_555 1_555 1_555 1_555 yes F(23) F(23a) C(34) F(24) 133.8(8) 1_555 1_555 1_555 1_555 yes F(23) F(23a) C(34) F(24a) 122.9(7) 1_555 1_555 1_555 1_555 yes F(23) F(23a) C(34) C(33) -114.4(6) 1_555 1_555 1_555 1_555 yes F(23) C(34) F(22) F(24a) 124.7(7) 1_555 1_555 1_555 1_555 yes F(23) C(34) F(23a) F(24) -133.8(8) 1_555 1_555 1_555 1_555 yes F(23) C(34) F(24) F(23a) 46.7(9) 1_555 1_555 1_555 1_555 yes F(23) C(34) F(24) F(24a) -119.2(9) 1_555 1_555 1_555 1_555 yes F(23) C(34) F(24a) F(24) 86(1) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) O(8) 175.2(8) 1_555 1_555 1_555 1_555 yes F(23) C(34) C(33) C(32) -5(1) 1_555 1_555 1_555 1_555 yes F(23a) F(23) F(22a) C(34) -19(2) 1_555 1_555 1_555 1_555 yes F(23a) F(23) C(34) F(24) -38.1(7) 1_555 1_555 1_555 1_555 yes F(23a) F(23) C(34) F(24a) -91(1) 1_555 1_555 1_555 1_555 yes F(23a) F(23) C(34) C(33) 96.9(7) 1_555 1_555 1_555 1_555 yes F(23a) F(24) F(24a) C(34) -20(1) 1_555 1_555 1_555 1_555 yes F(23a) F(24) C(34) F(24a) 165(1) 1_555 1_555 1_555 1_555 yes F(23a) F(24) C(34) C(33) -89.0(8) 1_555 1_555 1_555 1_555 yes F(23a) C(34) F(22) F(24a) 57(1) 1_555 1_555 1_555 1_555 yes F(23a) C(34) F(24) F(24a) -165(1) 1_555 1_555 1_555 1_555 yes F(23a) C(34) F(24a) F(24) 11.6(9) 1_555 1_555 1_555 1_555 yes F(23a) C(34) C(33) O(8) -108.5(7) 1_555 1_555 1_555 1_555 yes F(23a) C(34) C(33) C(32) 70.8(8) 1_555 1_555 1_555 1_555 yes F(24) F(23a) F(23) C(34) 34.5(5) 1_555 1_555 1_555 1_555 yes F(24) F(23a) C(34) F(24a) -10.8(8) 1_555 1_555 1_555 1_555 yes F(24) F(23a) C(34) C(33) 111.8(7) 1_555 1_555 1_555 1_555 yes F(24) F(24a) F(22) C(34) -16.3(10) 1_555 1_555 1_555 1_555 yes F(24) F(24a) C(34) C(33) -101.4(9) 1_555 1_555 1_555 1_555 yes F(24) C(34) F(22) F(24a) 10.0(7) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) O(8) -52.4(9) 1_555 1_555 1_555 1_555 yes F(24) C(34) C(33) C(32) 126.8(8) 1_555 1_555 1_555 1_555 yes F(24a) F(22) C(34) C(33) -114.1(6) 1_555 1_555 1_555 1_555 yes F(24a) F(24) F(23a) C(34) 19(1) 1_555 1_555 1_555 1_555 yes F(24a) F(24) C(34) C(33) 105.1(8) 1_555 1_555 1_555 1_555 yes F(24a) C(34) C(33) O(8) 2(1) 1_555 1_555 1_555 1_555 yes F(24a) C(34) C(33) C(32) -177.9(8) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) O(2) C(18) 12.5(3) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) O(3) C(21) 57.3(3) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) O(4) C(23) -58.2(3) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) N(1) C(1) -14.6(3) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) N(1) C(5) 175.9(2) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) N(2) C(6) -5(1) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) N(2) C(9) 166(1) 1_555 1_555 1_555 1_555 yes O(1) C(16) C(17) C(18) -2.4(6) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) O(1) C(16) -16.8(3) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) O(3) C(21) 145.2(3) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) O(4) C(23) -21(1) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(1) C(1) -102.7(3) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(1) C(5) 87.8(2) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(2) C(6) -79.0(2) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(2) C(9) 93.1(3) 1_555 1_555 1_555 1_555 yes O(2) C(18) C(17) C(16) -1.9(6) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) O(1) C(16) 75.5(3) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) O(2) C(18) -77.5(3) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) O(4) C(23) 32.0(3) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) N(1) C(1) 134.8(9) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) N(1) C(5) -34(1) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) N(2) C(6) -171.3(2) 1_555 1_555 1_555 1_555 yes O(3) Cu(1) N(2) C(9) 0.8(3) 1_555 1_555 1_555 1_555 yes O(3) C(21) C(22) C(23) 2.1(6) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) O(1) C(16) 161.0(3) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) O(2) C(18) -24(1) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) O(3) C(21) -31.9(3) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) N(1) C(1) 74.6(3) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) N(1) C(5) -94.9(2) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) N(2) C(6) 102.9(2) 1_555 1_555 1_555 1_555 yes O(4) Cu(1) N(2) C(9) -84.9(3) 1_555 1_555 1_555 1_555 yes O(4) C(23) C(22) C(21) 0.5(6) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) O(6) C(28) -1.9(3) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) O(7) C(31) 113.8(3) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) O(8) C(33) -122.3(3) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) N(3) C(7) -23.2(5) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) N(3) C(8) 122.7(4) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) N(4) C(10) 165.6(2) 1_555 1_555 1_555 1_555 yes O(5) Cu(2) N(4) C(14) -30.0(3) 1_555 1_555 1_555 1_555 yes O(5) C(26) C(27) C(28) -1.1(6) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) O(5) C(26) 0.4(3) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) O(7) C(31) -157.0(3) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) O(8) C(33) 78(2) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) N(3) C(7) -71.3(2) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) N(3) C(8) 74.7(3) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) N(4) C(10) 76.1(2) 1_555 1_555 1_555 1_555 yes O(6) Cu(2) N(4) C(14) -119.5(3) 1_555 1_555 1_555 1_555 yes O(6) C(28) C(27) C(26) -0.6(6) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) O(5) C(26) 90.2(3) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) O(6) C(28) -102.1(3) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) O(8) C(33) -22.1(3) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) N(3) C(7) -161.2(2) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) N(3) C(8) -15.3(3) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) N(4) C(10) -21.7(5) 1_555 1_555 1_555 1_555 yes O(7) Cu(2) N(4) C(14) 142.7(3) 1_555 1_555 1_555 1_555 yes O(7) C(31) C(32) C(33) -4.7(6) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) O(5) C(26) -178.6(3) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) O(6) C(28) 157(1) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) O(7) C(31) 20.2(3) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) N(3) C(7) 108.2(2) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) N(3) C(8) -105.9(3) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) N(4) C(10) -101.4(2) 1_555 1_555 1_555 1_555 yes O(8) Cu(2) N(4) C(14) 63.0(3) 1_555 1_555 1_555 1_555 yes O(8) C(33) C(32) C(31) 2.2(7) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) O(1) C(16) -107.9(3) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) O(2) C(18) 108.1(3) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) O(3) C(21) -92.3(9) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) O(4) C(23) -153.8(3) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) N(2) C(6) 12.2(2) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) N(2) C(9) -175.7(3) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(3) 0.5(8) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(4) C(3) 4.7(7) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) N(2) 16.8(4) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(6) C(7) -167.4(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(1) C(16) -90(1) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(2) C(18) -171.8(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(3) C(21) -123.9(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(4) C(23) 126.1(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(1) C(1) 166.8(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(1) C(5) -2.8(2) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(5) C(4) -158.0(4) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) N(3) 11.7(4) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) C(10) -165.2(3) 1_555 1_555 1_555 1_555 yes N(2) C(9) C(8) N(3) 8.8(5) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) O(5) C(26) -47.0(5) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) O(6) C(28) 168.3(3) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) O(7) C(31) -75.1(3) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) O(8) C(33) 67.5(3) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) N(4) C(10) -4.8(2) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) N(4) C(14) 159.6(3) 1_555 1_555 1_555 1_555 yes N(3) C(7) C(6) C(5) -164.0(3) 1_555 1_555 1_555 1_555 yes N(3) C(7) C(10) N(4) 38.8(4) 1_555 1_555 1_555 1_555 yes N(3) C(7) C(10) C(11) -137.4(3) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) O(5) C(26) -91.9(3) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) O(6) C(28) 94.0(3) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) O(7) C(31) -58.9(5) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) O(8) C(33) 142.0(3) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) N(3) C(7) 23.4(2) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) N(3) C(8) 169.4(3) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(7) C(6) -144.1(3) 1_555 1_555 1_555 1_555 yes N(4) C(10) C(11) C(12) 0.8(6) 1_555 1_555 1_555 1_555 yes N(4) C(14) C(13) C(12) 1.5(6) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(4) -1.7(5) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(6) -176.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 2.3(8) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(5) -0.9(7) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -4.9(8) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 179.1(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 17.8(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(2) C(9) 168.5(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(10) 19.1(5) 1_555 1_555 1_555 1_555 yes C(6) N(2) C(9) C(8) -2.0(5) 1_555 1_555 1_555 1_555 yes C(6) C(7) N(3) C(8) -5.3(4) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(10) C(11) 39.7(5) 1_555 1_555 1_555 1_555 yes C(7) N(3) C(8) C(9) -4.8(5) 1_555 1_555 1_555 1_555 yes C(7) C(6) N(2) C(9) -7.8(4) 1_555 1_555 1_555 1_555 yes C(7) C(10) N(4) C(14) -178.7(3) 1_555 1_555 1_555 1_555 yes C(7) C(10) C(11) C(12) 176.8(4) 1_555 1_555 1_555 1_555 yes C(8) N(3) C(7) C(10) 171.9(3) 1_555 1_555 1_555 1_555 yes C(10) N(4) C(14) C(13) 1.3(5) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) 2.0(6) 1_555 1_555 1_555 1_555 yes C(11) C(10) N(4) C(14) -2.5(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -3.1(6) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 176.5(4) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 179.9(3) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 179.6(4) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 178.6(4) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -179.4(4) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) -179.5(3) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) 178.9(4) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) -176.9(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 F(1) F(6) 2.774(6) . 4_555 ? F(1) F(5a) 2.884(7) . 4_555 ? F(1) F(6a) 3.028(8) . 4_555 ? F(1) F(4) 3.238(7) . 4_555 ? F(1) F(5) 3.372(6) . 4_555 ? F(1) C(19) 3.408(4) . 4_555 ? F(2) F(18) 2.927(3) . 1_455 ? F(2) F(23a) 3.032(9) . 4_455 ? F(2) C(28) 3.153(4) . 1_455 ? F(2) O(7) 3.190(3) . 1_455 ? F(2) F(19) 3.246(4) . 1_455 ? F(2) O(6) 3.349(3) . 1_455 ? F(2) C(27) 3.422(4) . 1_455 ? F(2) C(29) 3.568(5) . 1_455 ? F(3) F(18) 3.157(4) . 1_455 ? F(4) C(12) 3.194(7) . 3_555 ? F(4) F(15a) 3.20(1) . 1_455 ? F(4) F(8) 3.32(1) . 4_554 ? F(4) F(13) 3.38(1) . 1_455 ? F(4) C(13) 3.564(9) . 3_555 ? F(4a) O(5) 3.156(7) . 1_455 ? F(4a) F(15a) 3.34(1) . 1_455 ? F(4a) O(7) 3.434(7) . 1_455 ? F(4a) F(13) 3.47(1) . 1_455 ? F(4a) C(31) 3.495(8) . 1_455 ? F(4a) C(13) 3.556(8) . 3_555 ? F(5) C(31) 3.146(6) . 1_455 ? F(5) O(7) 3.380(6) . 1_455 ? F(5) F(19) 3.395(6) . 1_455 ? F(5) C(32) 3.420(6) . 1_455 ? F(5a) C(3) 3.098(8) . 2_555 ? F(5a) C(2) 3.319(9) . 2_555 ? F(6) C(2) 3.363(8) . 2_555 ? F(6) F(11) 3.371(6) . 4_554 ? F(6) C(3) 3.467(8) . 2_555 ? F(6) C(22) 3.594(7) . 4_554 ? F(6a) F(8) 2.964(7) . 4_554 ? F(6a) F(7) 3.365(6) . 4_554 ? F(6a) C(12) 3.520(9) . 3_555 ? F(7) C(12) 3.305(5) . 2_555 ? F(7) C(3) 3.326(7) . 2_555 ? F(7) C(11) 3.477(5) . 2_555 ? F(7) C(4) 3.590(6) . 2_555 ? F(8) C(11) 3.498(5) . 4_555 ? F(9) F(15a) 2.828(8) . 2_655 ? F(9) F(13) 2.942(7) . 2_655 ? F(9) F(15) 3.121(6) . 2_655 ? F(9) F(14) 3.305(7) . 2_655 ? F(9) F(13a) 3.306(8) . 2_655 ? F(9) F(14a) 3.326(10) . 2_655 ? F(9) C(25) 3.381(5) . 2_655 ? F(10) C(8) 3.156(5) . 4_555 ? F(10) F(14) 3.238(6) . 3_656 ? F(10) F(17) 3.342(4) . 3_656 ? F(11) C(9) 3.074(4) . 4_555 ? F(11) F(14) 3.082(6) . 3_656 ? F(11) C(8) 3.294(4) . 4_555 ? F(12) F(13a) 2.975(9) . 3_656 ? F(12) F(14) 3.029(6) . 3_656 ? F(12) C(1) 3.418(5) . 3_556 ? F(12) C(2) 3.432(6) . 3_556 ? F(13) C(18) 3.352(7) . 1_655 ? F(13) C(17) 3.396(7) . 1_655 ? F(13a) C(1) 3.208(8) . 1_655 ? F(13a) C(2) 3.583(8) . 1_655 ? F(14) C(24) 3.330(6) . 3_656 ? F(14) C(9) 3.586(7) . 2_645 ? F(14a) F(24a) 3.09(1) . 3_655 ? F(14a) F(22) 3.38(1) . 3_655 ? F(14a) C(9) 3.392(8) . 2_645 ? F(15) F(24a) 3.016(9) . 3_655 ? F(15) F(22) 3.222(8) . 3_655 ? F(15) C(13) 3.407(6) . 3_655 ? F(15) C(12) 3.512(7) . 3_655 ? F(15a) C(12) 3.329(7) . 3_655 ? F(15a) C(13) 3.486(8) . 3_655 ? F(16) F(20) 2.819(4) . 2_645 ? F(16) F(17) 3.121(3) . 3_656 ? F(16) F(18) 3.340(3) . 3_656 ? F(16) F(23) 3.426(8) . 4_555 ? F(16) F(22a) 3.50(1) . 4_555 ? F(17) F(20) 3.158(4) . 2_645 ? F(17) F(18) 3.359(4) . 3_656 ? F(18) F(23) 2.934(8) . 4_555 ? F(18) F(23a) 3.17(1) . 4_555 ? F(18) F(22a) 3.19(1) . 4_555 ? F(19) C(17) 3.445(4) . 1_655 ? F(19) C(3) 3.463(6) . 2_655 ? F(19) C(4) 3.503(5) . 2_655 ? F(20) C(4) 3.221(5) . 2_655 ? F(20) C(29) 3.342(5) . 2_655 ? F(20) C(3) 3.520(6) . 2_655 ? F(20) C(28) 3.586(5) . 2_655 ? F(21) F(24) 2.992(8) . 4_555 ? F(21) F(24a) 3.411(10) . 4_555 ? F(21) F(23a) 3.49(1) . 4_555 ? F(21) C(27) 3.510(5) . 2_655 ? F(22) C(9) 3.285(6) . 4_554 ? F(22a) C(9) 3.542(10) . 4_554 ? F(23) C(9) 3.578(9) . 4_554 ? O(5) C(13) 3.555(4) . 3_655 ? #------------------------------------------------------------------------------ #===END