# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _publ_contact_author_name 'Inabe, Tamotsu' _publ_contact_author_email inabe@sci.hokudai.ac.jp _publ_section_title ; Giant magnetoresistance response by the \"I-d interaction in an axially ligated phthalocyanine conductor with two-dimensional \"I\^a\"I stacking structure ; loop_ _publ_author_name M.Ishikawa T.Asari M.Matsuda H.Tajima N.Hanasaki T.Naito ; T.Inabe ; data_PXX2[Fe(Pc)(CN)2]CH3CN _database_code_depnum_ccdc_archive 'CCDC 759860' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C76 H39 Fe N11 O4 ' _chemical_formula_moiety 'C76 H39 Fe N11 O4 ' _chemical_formula_weight 1226.06 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z #------------------------------------------------------------------------------ _cell_length_a 10.704(2) _cell_length_b 24.232(6) _cell_length_c 10.425(2) _cell_angle_alpha 99.45(1) _cell_angle_beta 93.663(8) _cell_angle_gamma 95.382(7) _cell_volume 2646(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 11136 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 109.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.538 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1260.00 _exptl_absorpt_coefficient_mu 0.357 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 23738 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 1.0000 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 1.0000 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_ambient_temperature 109.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using all reflections. 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 11869 _reflns_number_gt 7817 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0810 _refine_ls_wR_factor_ref 0.1560 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 11868 _refine_ls_number_parameters 868 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.47 _refine_diff_density_min -1.09 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.346 0.844 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe(1) Fe 0.38890(5) 0.13011(2) 0.71481(5) 0.0191(1) Uani 1.00 1 d . . . O(1) O 0.5774(2) 0.5474(1) 1.3564(2) 0.0229(7) Uani 1.00 1 d . . . O(2) O 0.9188(2) 0.4460(1) 1.1342(2) 0.0229(7) Uani 1.00 1 d . . . O(3) O -0.2117(3) 0.5031(1) 0.5911(3) 0.0427(9) Uani 1.00 1 d . . . O(4) O 0.2888(2) 0.4983(1) 0.0936(2) 0.0257(7) Uani 1.00 1 d . . . N(1) N 0.4136(3) 0.1549(1) 0.9018(3) 0.0208(8) Uani 1.00 1 d . . . N(2) N 0.2245(3) 0.1577(1) 0.7126(3) 0.0195(8) Uani 1.00 1 d . . . N(3) N 0.3647(3) 0.1050(1) 0.5286(3) 0.0197(8) Uani 1.00 1 d . . . N(4) N 0.5537(3) 0.1027(1) 0.7171(3) 0.0187(8) Uani 1.00 1 d . . . N(5) N 0.2138(3) 0.1926(1) 0.9431(3) 0.0215(8) Uani 1.00 1 d . . . N(6) N 0.1573(3) 0.1340(1) 0.4822(3) 0.0218(8) Uani 1.00 1 d . . . N(7) N 0.5631(3) 0.0660(1) 0.4881(3) 0.0205(8) Uani 1.00 1 d . . . N(8) N 0.6238(3) 0.1296(1) 0.9474(3) 0.0217(8) Uani 1.00 1 d . . . N(9) N 0.5192(3) 0.2449(1) 0.6646(3) 0.0264(9) Uani 1.00 1 d . . . N(10) N 0.2556(3) 0.0155(1) 0.7599(3) 0.0288(9) Uani 1.00 1 d . . . N(11) N 0.0481(4) -0.2016(2) 0.8014(4) 0.053(1) Uani 1.00 1 d . . . C(1) C 0.5180(3) 0.1514(1) 0.9806(3) 0.0205(9) Uani 1.00 1 d . . . C(2) C 0.5004(4) 0.1756(1) 1.1151(4) 0.022(1) Uani 1.00 1 d . . . C(3) C 0.5758(4) 0.1822(1) 1.2281(3) 0.025(1) Uani 1.00 1 d . . . C(4) C 0.5293(4) 0.2079(1) 1.3415(4) 0.026(1) Uani 1.00 1 d . . . C(5) C 0.4094(4) 0.2267(2) 1.3402(4) 0.029(1) Uani 1.00 1 d . . . C(6) C 0.3324(4) 0.2199(1) 1.2251(4) 0.024(1) Uani 1.00 1 d . . . C(7) C 0.3811(4) 0.1941(1) 1.1133(3) 0.0213(9) Uani 1.00 1 d . . . C(8) C 0.3270(3) 0.1800(1) 0.9789(4) 0.021(1) Uani 1.00 1 d . . . C(9) C 0.1673(3) 0.1815(1) 0.8196(3) 0.0203(9) Uani 1.00 1 d . . . C(10) C 0.0449(3) 0.1965(1) 0.7795(4) 0.021(1) Uani 1.00 1 d . . . C(11) C -0.0481(4) 0.2219(1) 0.8508(4) 0.023(1) Uani 1.00 1 d . . . C(12) C -0.1561(4) 0.2307(2) 0.7811(4) 0.027(1) Uani 1.00 1 d . . . C(13) C -0.1715(4) 0.2158(2) 0.6459(4) 0.029(1) Uani 1.00 1 d . . . C(14) C -0.0797(4) 0.1907(2) 0.5758(4) 0.026(1) Uani 1.00 1 d . . . C(15) C 0.0284(3) 0.1809(1) 0.6442(3) 0.0199(9) Uani 1.00 1 d . . . C(16) C 0.1427(3) 0.1554(1) 0.6057(3) 0.0204(9) Uani 1.00 1 d . . . C(17) C 0.2613(3) 0.1106(1) 0.4494(3) 0.0199(9) Uani 1.00 1 d . . . C(18) C 0.2789(3) 0.0865(1) 0.3141(3) 0.0187(9) Uani 1.00 1 d . . . C(19) C 0.2064(3) 0.0813(1) 0.1990(4) 0.024(1) Uani 1.00 1 d . . . C(20) C 0.2537(4) 0.0557(2) 0.0871(4) 0.028(1) Uani 1.00 1 d . . . C(21) C 0.3697(4) 0.0348(1) 0.0895(3) 0.023(1) Uani 1.00 1 d . . . C(22) C 0.4456(4) 0.0399(1) 0.2038(3) 0.022(1) Uani 1.00 1 d . . . C(23) C 0.3978(3) 0.0655(1) 0.3168(3) 0.0201(9) Uani 1.00 1 d . . . C(24) C 0.4503(3) 0.0786(1) 0.4527(3) 0.0199(9) Uani 1.00 1 d . . . C(25) C 0.6104(3) 0.0777(1) 0.6110(3) 0.0199(9) Uani 1.00 1 d . . . C(26) C 0.7354(3) 0.0651(1) 0.6502(4) 0.0213(9) Uani 1.00 1 d . . . C(27) C 0.8296(3) 0.0405(1) 0.5824(3) 0.022(1) Uani 1.00 1 d . . . C(28) C 0.9409(4) 0.0360(1) 0.6522(4) 0.026(1) Uani 1.00 1 d . . . C(29) C 0.9594(4) 0.0553(1) 0.7855(4) 0.026(1) Uani 1.00 1 d . . . C(30) C 0.8661(4) 0.0796(2) 0.8530(4) 0.026(1) Uani 1.00 1 d . . . C(31) C 0.7541(3) 0.0845(1) 0.7846(3) 0.0199(9) Uani 1.00 1 d . . . C(32) C 0.6379(3) 0.1076(1) 0.8236(3) 0.0205(9) Uani 1.00 1 d . . . C(33) C 0.4693(3) 0.2034(1) 0.6858(3) 0.0188(9) Uani 1.00 1 d . . . C(34) C 0.3076(3) 0.0572(2) 0.7420(3) 0.0190(9) Uani 1.00 1 d . . . C(35) C 0.7850(3) 0.5744(1) 1.2864(3) 0.0201(9) Uani 1.00 1 d . . . C(36) C 0.6740(3) 0.5884(1) 1.3451(3) 0.0221(9) Uani 1.00 1 d . . . C(37) C 0.6575(4) 0.6439(1) 1.3894(3) 0.026(1) Uani 1.00 1 d . . . C(38) C 0.7548(4) 0.6855(2) 1.3773(4) 0.030(1) Uani 1.00 1 d . . . C(39) C 0.8646(4) 0.6730(1) 1.3225(4) 0.028(1) Uani 1.00 1 d . . . C(40) C 0.8826(3) 0.6164(1) 1.2759(3) 0.0204(9) Uani 1.00 1 d . . . C(41) C 0.9910(3) 0.5986(1) 1.2138(3) 0.024(1) Uani 1.00 1 d . . . C(42) C 1.0022(3) 0.5433(1) 1.1679(3) 0.0223(9) Uani 1.00 1 d . . . C(43) C 0.9047(3) 0.5021(1) 1.1809(3) 0.0205(9) Uani 1.00 1 d . . . C(44) C 0.7985(3) 0.5170(1) 1.2391(3) 0.0175(9) Uani 1.00 1 d . . . C(45) C 0.6981(3) 0.4759(1) 1.2530(3) 0.0192(9) Uani 1.00 1 d . . . C(46) C 0.7113(3) 0.4188(1) 1.2055(3) 0.0194(9) Uani 1.00 1 d . . . C(47) C 0.8219(3) 0.4048(1) 1.1460(3) 0.0205(9) Uani 1.00 1 d . . . C(48) C 0.8371(4) 0.3498(1) 1.0989(3) 0.025(1) Uani 1.00 1 d . . . C(49) C 0.7407(4) 0.3079(2) 1.1107(4) 0.029(1) Uani 1.00 1 d . . . C(50) C 0.6317(4) 0.3201(1) 1.1667(4) 0.027(1) Uani 1.00 1 d . . . C(51) C 0.6147(3) 0.3770(1) 1.2169(3) 0.0207(9) Uani 1.00 1 d . . . C(52) C 0.5065(3) 0.3944(1) 1.2794(3) 0.023(1) Uani 1.00 1 d . . . C(53) C 0.4951(3) 0.4501(1) 1.3259(3) 0.024(1) Uani 1.00 1 d . . . C(54) C 0.5919(3) 0.4910(1) 1.3119(3) 0.0200(9) Uani 1.00 1 d . . . C(55) C 0.1278(4) 0.4000(2) 0.3749(4) 0.040(1) Uani 1.00 1 d . . . C(56) C 0.0369(4) 0.3581(2) 0.3840(4) 0.043(1) Uani 1.00 1 d . . . C(57) C -0.0805(4) 0.3722(2) 0.4434(4) 0.032(1) Uani 1.00 1 d . . . C(58) C -0.1756(5) 0.3317(2) 0.4588(4) 0.045(1) Uani 1.00 1 d . . . C(59) C -0.2806(4) 0.3492(2) 0.5186(4) 0.043(1) Uani 1.00 1 d . . . C(60) C -0.2934(4) 0.4068(2) 0.5614(4) 0.041(1) Uani 1.00 1 d . . . C(61) C -0.2019(4) 0.4460(2) 0.5472(4) 0.036(1) Uani 1.00 1 d . . . C(62) C -0.0879(4) 0.4296(2) 0.4866(4) 0.038(1) Uani 1.00 1 d . . . C(63) C -0.1189(5) 0.5438(2) 0.5821(4) 0.038(1) Uani 1.00 1 d . . . C(64) C -0.0055(4) 0.5284(2) 0.5224(4) 0.037(1) Uani 1.00 1 d . . . C(65) C 0.3808(3) 0.5403(1) 0.0834(3) 0.023(1) Uani 1.00 1 d . . . C(66) C 0.3622(4) 0.5963(2) 0.1310(3) 0.025(1) Uani 1.00 1 d . . . C(67) C 0.4530(4) 0.6380(2) 0.1202(3) 0.027(1) Uani 1.00 1 d . . . C(68) C 0.5673(4) 0.6278(1) 0.0605(3) 0.025(1) Uani 1.00 1 d . . . C(69) C 0.6630(4) 0.6691(2) 0.0443(4) 0.032(1) Uani 1.00 1 d . . . C(70) C 0.7689(4) 0.6547(2) -0.0153(4) 0.034(1) Uani 1.00 1 d . . . C(71) C 0.7866(4) 0.5983(2) -0.0607(4) 0.028(1) Uani 1.00 1 d . . . C(72) C 0.6936(4) 0.5574(2) -0.0474(3) 0.024(1) Uani 1.00 1 d . . . C(73) C 0.5840(3) 0.5709(1) 0.0127(3) 0.0218(9) Uani 1.00 1 d . . . C(74) C 0.4897(3) 0.5281(1) 0.0244(3) 0.0215(9) Uani 1.00 1 d . . . C(75) C 0.0908(4) -0.1549(3) 0.7814(4) 0.040(1) Uani 1.00 1 d . . . C(76) C 0.1369(5) -0.1028(2) 0.7618(6) 0.061(2) Uani 1.00 1 d . . . H(1) H 0.1268(3) 0.0956(1) 0.1964(4) 0.030(1) Uiso 1.00 1 c . . . H(2) H 0.2051(4) 0.0520(2) 0.0060(4) 0.032(1) Uiso 1.00 1 c . . . H(3) H 0.3975(4) 0.0162(1) 0.0107(3) 0.027(1) Uiso 1.00 1 c . . . H(4) H 0.5266(4) 0.0269(1) 0.2050(3) 0.026(1) Uiso 1.00 1 c . . . H(5) H 0.8171(3) 0.0274(1) 0.4911(3) 0.026(1) Uiso 1.00 1 c . . . H(6) H 1.0060(4) 0.0191(1) 0.6076(4) 0.031(1) Uiso 1.00 1 c . . . H(7) H 1.0372(4) 0.0515(1) 0.8309(4) 0.030(1) Uiso 1.00 1 c . . . H(8) H 0.8789(4) 0.0931(2) 0.9442(4) 0.031(1) Uiso 1.00 1 c . . . H(9) H -0.0906(4) 0.1805(2) 0.4835(4) 0.031(1) Uiso 1.00 1 c . . . H(10) H -0.2470(4) 0.2224(2) 0.6006(4) 0.035(1) Uiso 1.00 1 c . . . H(11) H -0.2208(4) 0.2476(2) 0.8264(4) 0.034(1) Uiso 1.00 1 c . . . H(12) H -0.0368(4) 0.2322(1) 0.9431(4) 0.028(1) Uiso 1.00 1 c . . . H(13) H 0.2509(4) 0.2324(1) 1.2229(4) 0.029(1) Uiso 1.00 1 c . . . H(14) H 0.3802(4) 0.2442(2) 1.4195(4) 0.034(1) Uiso 1.00 1 c . . . H(15) H 0.5795(4) 0.2128(1) 1.4218(4) 0.031(1) Uiso 1.00 1 c . . . H(16) H 0.6577(4) 0.1702(1) 1.2292(3) 0.029(1) Uiso 1.00 1 c . . . H(17) H 0.9115(4) 0.3404(1) 1.0592(3) 0.030(1) Uiso 1.00 1 c . . . H(18) H 0.7514(4) 0.2698(2) 1.0785(4) 0.035(1) Uiso 1.00 1 c . . . H(19) H 0.5677(4) 0.2908(1) 1.1721(4) 0.032(1) Uiso 1.00 1 c . . . H(20) H 0.4401(3) 0.3667(1) 1.2883(3) 0.028(1) Uiso 1.00 1 c . . . H(21) H 0.4223(3) 0.4607(1) 1.3671(3) 0.029(1) Uiso 1.00 1 c . . . H(22) H 1.0753(3) 0.5326(1) 1.1274(3) 0.027(1) Uiso 1.00 1 c . . . H(23) H 1.0573(3) 0.6262(1) 1.2043(3) 0.029(1) Uiso 1.00 1 c . . . H(24) H 0.9286(4) 0.7021(1) 1.3162(4) 0.033(1) Uiso 1.00 1 c . . . H(25) H 0.7438(4) 0.7238(2) 1.4069(4) 0.037(2) Uiso 1.00 1 c . . . H(26) H 0.5827(4) 0.6534(1) 1.4280(3) 0.032(1) Uiso 1.00 1 c . . . H(27) H 0.2868(4) 0.6047(2) 0.1697(3) 0.030(1) Uiso 1.00 1 c . . . H(28) H 0.4403(4) 0.6757(2) 0.1539(3) 0.032(1) Uiso 1.00 1 c . . . H(29) H 0.6544(4) 0.7076(2) 0.0748(4) 0.038(2) Uiso 1.00 1 c . . . H(30) H 0.8320(4) 0.6835(2) -0.0255(4) 0.040(2) Uiso 1.00 1 c . . . H(31) H 0.8608(4) 0.5887(2) -0.1007(4) 0.034(1) Uiso 1.00 1 c . . . H(32) H -0.3668(4) 0.4177(2) 0.6010(4) 0.051(2) Uiso 1.00 1 c . . . H(33) H -0.3455(4) 0.3218(2) 0.5323(4) 0.053(2) Uiso 1.00 1 c . . . H(34) H -0.1699(5) 0.2930(2) 0.4269(4) 0.054(2) Uiso 1.00 1 c . . . H(35) H 0.0491(4) 0.3200(2) 0.3530(4) 0.052(2) Uiso 1.00 1 c . . . H(37) H 0.2042(4) 0.3918(2) 0.3377(4) 0.050(2) Uiso 1.00 1 c . . . H(36) H 0.2123(5) -0.1054(2) 0.7188(6) 0.074(2) Uiso 1.00 1 c . . . H(38) H 0.0761(5) -0.0887(2) 0.7089(6) 0.074(2) Uiso 1.00 1 c . . . H(39) H 0.1538(5) -0.0782(2) 0.8431(6) 0.074(2) Uiso 1.00 1 c . . . 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 Fe(1) 0.0165(3) 0.0249(3) 0.0153(2) 0.0060(2) 0.0012(2) -0.0003(2) O(1) 0.019(1) 0.027(1) 0.023(1) 0.009(1) 0.006(1) 0.001(1) O(2) 0.022(1) 0.023(1) 0.024(1) 0.009(1) 0.008(1) 0.000(1) O(3) 0.034(2) 0.064(2) 0.034(2) 0.012(2) 0.008(1) 0.015(2) O(4) 0.019(1) 0.035(2) 0.024(1) 0.010(1) 0.008(1) 0.004(1) N(1) 0.019(2) 0.024(2) 0.020(2) 0.005(1) 0.002(1) 0.002(1) N(2) 0.019(2) 0.023(2) 0.016(1) 0.005(1) 0.002(1) -0.000(1) N(3) 0.017(2) 0.023(2) 0.019(2) 0.006(1) 0.003(1) 0.003(1) N(4) 0.013(2) 0.026(2) 0.017(1) 0.005(1) 0.002(1) 0.001(1) N(5) 0.022(2) 0.026(2) 0.017(2) 0.008(1) 0.004(1) -0.001(1) N(6) 0.019(2) 0.028(2) 0.019(2) 0.008(1) 0.003(1) 0.001(1) N(7) 0.019(2) 0.024(2) 0.019(2) 0.006(1) 0.003(1) 0.001(1) N(8) 0.023(2) 0.024(2) 0.019(2) 0.005(1) 0.004(1) 0.002(1) N(9) 0.027(2) 0.029(2) 0.022(2) 0.007(2) 0.004(1) -0.002(1) N(10) 0.029(2) 0.036(2) 0.020(2) 0.006(2) 0.002(1) -0.000(2) N(11) 0.048(3) 0.054(3) 0.061(3) 0.010(2) 0.011(2) 0.022(2) C(1) 0.021(2) 0.023(2) 0.017(2) 0.001(1) -0.002(1) 0.002(2) C(2) 0.023(2) 0.020(2) 0.023(2) 0.003(1) 0.006(2) 0.005(2) C(3) 0.026(2) 0.027(2) 0.020(2) 0.004(2) 0.003(2) 0.001(2) C(4) 0.029(2) 0.027(2) 0.022(2) -0.002(2) -0.004(2) 0.007(2) C(5) 0.035(2) 0.030(2) 0.020(2) 0.001(2) 0.009(2) -0.000(2) C(6) 0.018(2) 0.025(2) 0.029(2) 0.005(2) 0.007(2) 0.001(2) C(7) 0.028(2) 0.019(2) 0.015(2) -0.001(1) -0.002(2) -0.001(2) C(8) 0.020(2) 0.020(2) 0.023(2) 0.004(1) 0.005(2) 0.001(2) C(9) 0.018(2) 0.020(2) 0.022(2) 0.003(1) 0.005(2) 0.001(2) C(10) 0.017(2) 0.019(2) 0.028(2) 0.002(1) -0.001(2) 0.005(2) C(11) 0.026(2) 0.022(2) 0.021(2) 0.002(2) 0.005(2) 0.001(2) C(12) 0.023(2) 0.030(2) 0.031(2) 0.012(2) 0.008(2) 0.004(2) C(13) 0.017(2) 0.035(2) 0.035(2) 0.011(2) -0.002(2) 0.006(2) C(14) 0.024(2) 0.032(2) 0.021(2) 0.006(2) -0.003(2) 0.001(2) C(15) 0.022(2) 0.017(2) 0.022(2) 0.003(1) 0.006(2) 0.002(2) C(16) 0.017(2) 0.023(2) 0.021(2) 0.002(1) -0.000(1) 0.003(2) C(17) 0.019(2) 0.020(2) 0.019(2) 0.000(1) -0.002(2) 0.001(2) C(18) 0.020(2) 0.018(2) 0.019(2) 0.003(1) 0.007(1) 0.001(1) C(19) 0.015(2) 0.031(2) 0.027(2) 0.006(2) -0.000(2) 0.004(2) C(20) 0.028(2) 0.036(2) 0.015(2) 0.002(2) -0.005(2) -0.002(2) C(21) 0.028(2) 0.024(2) 0.016(2) 0.005(2) 0.004(2) -0.004(2) C(22) 0.022(2) 0.021(2) 0.022(2) 0.006(2) 0.002(2) -0.000(2) C(23) 0.020(2) 0.021(2) 0.019(2) 0.003(1) 0.000(2) 0.003(2) C(24) 0.020(2) 0.020(2) 0.019(2) 0.003(1) 0.002(2) 0.002(2) C(25) 0.020(2) 0.021(2) 0.019(2) 0.004(1) 0.002(1) 0.002(2) C(26) 0.017(2) 0.021(2) 0.025(2) 0.003(1) -0.002(2) 0.002(2) C(27) 0.025(2) 0.024(2) 0.017(2) 0.006(2) 0.004(2) -0.005(2) C(28) 0.021(2) 0.028(2) 0.028(2) 0.008(2) 0.005(2) -0.000(2) C(29) 0.020(2) 0.030(2) 0.025(2) 0.007(2) -0.004(2) 0.000(2) C(30) 0.023(2) 0.033(2) 0.021(2) 0.003(2) -0.002(2) 0.003(2) C(31) 0.019(2) 0.020(2) 0.020(2) 0.003(1) 0.005(2) -0.000(2) C(32) 0.022(2) 0.021(2) 0.017(2) 0.004(2) 0.000(2) -0.000(2) C(33) 0.015(2) 0.027(2) 0.015(2) 0.009(2) 0.002(1) 0.003(2) C(34) 0.016(2) 0.029(2) 0.011(2) 0.009(2) 0.001(1) -0.004(2) C(35) 0.021(2) 0.026(2) 0.014(2) 0.010(1) 0.002(1) 0.003(1) C(36) 0.022(2) 0.030(2) 0.015(2) 0.009(2) 0.004(1) 0.000(2) C(37) 0.025(2) 0.033(2) 0.022(2) 0.013(2) 0.003(2) 0.003(2) C(38) 0.038(3) 0.027(2) 0.026(2) 0.015(2) 0.005(2) 0.002(2) C(39) 0.033(2) 0.025(2) 0.025(2) 0.003(2) -0.000(2) 0.005(2) C(40) 0.021(2) 0.024(2) 0.017(2) 0.007(1) 0.003(1) 0.003(2) C(41) 0.021(2) 0.032(2) 0.021(2) 0.002(2) -0.001(2) 0.005(2) C(42) 0.016(2) 0.033(2) 0.018(2) 0.008(2) 0.005(1) 0.001(2) C(43) 0.018(2) 0.025(2) 0.020(2) 0.007(1) 0.002(1) 0.004(2) C(44) 0.018(2) 0.023(2) 0.011(2) 0.007(1) 0.001(1) 0.001(1) C(45) 0.018(2) 0.026(2) 0.014(2) 0.007(1) -0.001(1) 0.003(1) C(46) 0.022(2) 0.023(2) 0.014(2) 0.006(1) 0.000(1) 0.005(1) C(47) 0.018(2) 0.026(2) 0.017(2) 0.006(1) -0.001(1) 0.003(2) C(48) 0.025(2) 0.027(2) 0.023(2) 0.011(2) 0.006(2) 0.001(2) C(49) 0.038(2) 0.026(2) 0.025(2) 0.011(2) 0.003(2) 0.003(2) C(50) 0.031(2) 0.026(2) 0.023(2) 0.001(2) -0.002(2) 0.004(2) C(51) 0.021(2) 0.025(2) 0.017(2) 0.002(1) 0.001(1) 0.005(2) C(52) 0.019(2) 0.031(2) 0.020(2) -0.001(2) 0.002(1) 0.007(2) C(53) 0.018(2) 0.037(2) 0.017(2) 0.009(2) 0.002(1) 0.004(2) C(54) 0.022(2) 0.024(2) 0.014(2) 0.006(1) 0.001(1) 0.001(1) C(55) 0.026(2) 0.072(3) 0.026(2) 0.011(2) -0.001(2) 0.019(2) C(56) 0.042(3) 0.063(3) 0.028(2) 0.016(2) -0.001(2) 0.011(2) C(57) 0.031(2) 0.045(2) 0.022(2) 0.009(2) -0.005(2) 0.011(2) C(58) 0.049(3) 0.048(3) 0.038(2) 0.006(2) -0.002(2) 0.008(2) C(59) 0.032(3) 0.063(3) 0.037(2) 0.016(2) 0.005(2) 0.012(2) C(60) 0.032(3) 0.064(3) 0.031(2) 0.014(2) 0.003(2) 0.013(2) C(61) 0.041(3) 0.049(3) 0.019(2) 0.020(2) 0.002(2) 0.004(2) C(62) 0.044(3) 0.051(3) 0.023(2) 0.010(2) -0.004(2) 0.014(2) C(63) 0.049(3) 0.047(3) 0.020(2) 0.009(2) -0.004(2) 0.011(2) C(64) 0.040(3) 0.049(3) 0.024(2) 0.011(2) -0.003(2) 0.011(2) C(65) 0.021(2) 0.034(2) 0.013(2) 0.010(2) 0.002(1) 0.001(2) C(66) 0.023(2) 0.035(2) 0.017(2) 0.016(2) 0.001(2) -0.003(2) C(67) 0.033(2) 0.031(2) 0.017(2) 0.014(2) -0.005(2) -0.002(2) C(68) 0.029(2) 0.031(2) 0.017(2) 0.009(2) -0.004(2) 0.002(2) C(69) 0.037(3) 0.033(2) 0.025(2) 0.004(2) -0.006(2) 0.002(2) C(70) 0.032(2) 0.039(2) 0.030(2) -0.005(2) -0.008(2) 0.013(2) C(71) 0.021(2) 0.043(2) 0.022(2) 0.005(2) 0.001(2) 0.006(2) C(72) 0.025(2) 0.033(2) 0.015(2) 0.009(2) 0.002(1) 0.001(2) C(73) 0.019(2) 0.032(2) 0.015(2) 0.008(2) -0.001(1) 0.003(2) C(74) 0.020(2) 0.032(2) 0.013(2) 0.010(2) -0.000(1) 0.003(1) C(75) 0.015(2) 0.087(4) 0.020(2) 0.024(2) 0.003(2) -0.001(2) C(76) 0.053(4) 0.062(4) 0.071(4) 0.019(3) 0.023(3) 0.001(3) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution 'DIRDIF99 (PATTY)' _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.5.1' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Fe(1) N(1) 1.936(3) yes . . Fe(1) N(2) 1.941(3) yes . . Fe(1) N(3) 1.930(3) yes . . Fe(1) N(4) 1.943(3) yes . . Fe(1) C(33) 1.976(4) yes . . Fe(1) C(34) 1.966(4) yes . . O(1) C(36) 1.390(4) yes . . O(1) C(54) 1.396(4) yes . . O(2) C(43) 1.393(4) yes . . O(2) C(47) 1.395(4) yes . . O(3) C(61) 1.402(6) yes . . O(3) C(63) 1.351(6) yes . . O(4) C(65) 1.372(4) yes . . N(1) C(1) 1.362(5) yes . . N(1) C(8) 1.383(5) yes . . N(2) C(9) 1.377(5) yes . . N(2) C(16) 1.362(4) yes . . N(3) C(17) 1.369(5) yes . . N(3) C(24) 1.383(5) yes . . N(4) C(25) 1.376(4) yes . . N(4) C(32) 1.367(4) yes . . N(5) C(8) 1.324(5) yes . . N(5) C(9) 1.325(4) yes . . N(6) C(16) 1.331(4) yes . . N(6) C(17) 1.334(5) yes . . N(7) C(24) 1.319(5) yes . . N(7) C(25) 1.322(4) yes . . N(8) C(1) 1.336(5) yes . . N(8) C(32) 1.337(4) yes . . N(9) C(33) 1.154(5) yes . . N(10) C(34) 1.155(5) yes . . N(11) C(75) 1.235(7) yes . . C(1) C(2) 1.460(5) yes . . C(2) C(3) 1.363(5) yes . . C(2) C(7) 1.393(5) yes . . C(3) C(4) 1.386(5) yes . . C(3) H(16) 0.950(6) no . . C(4) C(5) 1.402(6) yes . . C(4) H(15) 0.950(5) no . . C(5) C(6) 1.390(5) yes . . C(5) H(14) 0.950(5) no . . C(6) C(7) 1.386(5) yes . . C(6) H(13) 0.950(5) no . . C(7) C(8) 1.455(5) yes . . C(9) C(10) 1.447(5) yes . . C(10) C(11) 1.408(5) yes . . C(10) C(15) 1.394(5) yes . . C(11) C(12) 1.378(5) yes . . C(11) H(12) 0.950(5) no . . C(12) C(13) 1.392(5) yes . . C(12) H(11) 0.950(6) no . . C(13) C(14) 1.388(6) yes . . C(13) H(10) 0.950(6) no . . C(14) C(15) 1.380(5) yes . . C(14) H(9) 0.950(5) no . . C(15) C(16) 1.472(5) yes . . C(17) C(18) 1.467(5) yes . . C(18) C(19) 1.369(5) yes . . C(18) C(23) 1.414(5) yes . . C(19) C(20) 1.378(5) yes . . C(19) H(1) 0.950(5) no . . C(20) C(21) 1.384(6) yes . . C(20) H(2) 0.950(5) no . . C(21) C(22) 1.380(5) yes . . C(21) H(3) 0.950(5) no . . C(22) C(23) 1.390(5) yes . . C(22) H(4) 0.950(5) no . . C(23) C(24) 1.463(5) yes . . C(25) C(26) 1.448(5) yes . . C(26) C(27) 1.391(5) yes . . C(26) C(31) 1.399(5) yes . . C(27) C(28) 1.379(5) yes . . C(27) H(5) 0.950(5) no . . C(28) C(29) 1.387(5) yes . . C(28) H(6) 0.950(5) no . . C(29) C(30) 1.380(5) yes . . C(29) H(7) 0.950(5) no . . C(30) C(31) 1.380(5) yes . . C(30) H(8) 0.950(5) no . . C(31) C(32) 1.464(5) yes . . C(35) C(36) 1.415(5) yes . . C(35) C(40) 1.411(5) yes . . C(35) C(44) 1.421(5) yes . . C(36) C(37) 1.378(5) yes . . C(37) C(38) 1.407(5) yes . . C(37) H(26) 0.950(5) no . . C(38) C(39) 1.376(6) yes . . C(38) H(25) 0.950(5) no . . C(39) C(40) 1.412(5) yes . . C(39) H(24) 0.950(5) no . . C(40) C(41) 1.433(5) yes . . C(41) C(42) 1.365(5) yes . . C(41) H(23) 0.950(5) no . . C(42) C(43) 1.404(5) yes . . C(42) H(22) 0.950(5) no . . C(43) C(44) 1.373(5) yes . . C(44) C(45) 1.427(5) yes . . C(45) C(46) 1.415(5) yes . . C(45) C(54) 1.377(5) yes . . C(46) C(47) 1.415(5) yes . . C(46) C(51) 1.404(5) yes . . C(47) C(48) 1.371(5) yes . . C(48) C(49) 1.405(5) yes . . C(48) H(17) 0.950(5) no . . C(49) C(50) 1.373(6) yes . . C(49) H(18) 0.950(5) no . . C(50) C(51) 1.425(5) yes . . C(50) H(19) 0.950(5) no . . C(51) C(52) 1.429(5) yes . . C(52) C(53) 1.378(5) yes . . C(52) H(20) 0.950(5) no . . C(53) C(54) 1.397(5) yes . . C(53) H(21) 0.950(5) no . . C(55) C(56) 1.359(7) yes . . C(55) H(37) 0.950(6) no . . C(56) C(57) 1.480(6) yes . . C(56) H(35) 0.950(7) no . . C(57) C(58) 1.382(6) yes . . C(57) C(62) 1.401(6) yes . . C(58) C(59) 1.388(7) yes . . C(58) H(34) 0.950(7) no . . C(59) C(60) 1.415(7) yes . . C(59) H(33) 0.950(7) no . . C(60) C(61) 1.332(6) yes . . C(60) H(32) 0.950(7) no . . C(61) C(62) 1.467(6) yes . . C(63) C(64) 1.452(7) yes . . C(65) C(66) 1.402(5) yes . . C(65) C(74) 1.386(5) yes . . C(66) C(67) 1.358(5) yes . . C(66) H(27) 0.950(5) no . . C(67) C(68) 1.431(5) yes . . C(67) H(28) 0.950(5) no . . C(68) C(69) 1.402(5) yes . . C(68) C(73) 1.420(5) yes . . C(69) C(70) 1.373(6) yes . . C(69) H(29) 0.950(6) no . . C(70) C(71) 1.405(6) yes . . C(70) H(30) 0.950(6) no . . C(71) C(72) 1.368(5) yes . . C(71) H(31) 0.950(6) no . . C(72) C(73) 1.405(5) yes . . C(73) C(74) 1.403(5) yes . . C(75) C(76) 1.363(8) yes . . C(76) H(36) 0.950(8) no . . C(76) H(38) 0.950(8) no . . C(76) H(39) 0.950(7) no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N(1) Fe(1) N(2) 90.3(1) yes . . . N(1) Fe(1) N(3) 179.7(1) yes . . . N(1) Fe(1) N(4) 89.7(1) yes . . . N(1) Fe(1) C(33) 90.4(1) yes . . . N(1) Fe(1) C(34) 90.1(1) yes . . . N(2) Fe(1) N(3) 90.0(1) yes . . . N(2) Fe(1) N(4) 179.8(1) yes . . . N(2) Fe(1) C(33) 91.1(1) yes . . . N(2) Fe(1) C(34) 88.5(1) yes . . . N(3) Fe(1) N(4) 90.1(1) yes . . . N(3) Fe(1) C(33) 89.8(1) yes . . . N(3) Fe(1) C(34) 89.7(1) yes . . . N(4) Fe(1) C(33) 88.7(1) yes . . . N(4) Fe(1) C(34) 91.7(1) yes . . . C(33) Fe(1) C(34) 179.4(1) yes . . . C(36) O(1) C(54) 119.1(3) yes . . . C(43) O(2) C(47) 118.8(3) yes . . . C(61) O(3) C(63) 122.5(4) yes . . . C(1) N(1) C(8) 107.8(3) yes . . . C(1) N(1) Fe(1) 126.7(2) yes . . . C(8) N(1) Fe(1) 125.5(2) yes . . . C(9) N(2) C(16) 107.4(3) yes . . . C(9) N(2) Fe(1) 126.1(2) yes . . . C(16) N(2) Fe(1) 126.4(2) yes . . . C(17) N(3) C(24) 108.5(3) yes . . . C(17) N(3) Fe(1) 126.1(2) yes . . . C(24) N(3) Fe(1) 125.3(2) yes . . . C(25) N(4) C(32) 107.3(3) yes . . . C(25) N(4) Fe(1) 126.5(2) yes . . . C(32) N(4) Fe(1) 126.2(2) yes . . . C(8) N(5) C(9) 121.7(3) yes . . . C(16) N(6) C(17) 121.1(3) yes . . . C(24) N(7) C(25) 121.7(3) yes . . . C(1) N(8) C(32) 120.9(3) yes . . . C(2) C(1) N(1) 110.0(3) yes . . . C(2) C(1) N(8) 121.9(3) yes . . . N(1) C(1) N(8) 128.1(3) yes . . . C(3) C(2) C(7) 121.2(3) yes . . . C(3) C(2) C(1) 132.5(4) yes . . . C(7) C(2) C(1) 106.2(3) yes . . . C(4) C(3) H(16) 121.0(4) no . . . C(4) C(3) C(2) 117.6(4) yes . . . H(16) C(3) C(2) 121.3(4) no . . . C(5) C(4) H(15) 119.1(4) no . . . C(5) C(4) C(3) 121.4(3) yes . . . H(15) C(4) C(3) 119.5(5) no . . . C(6) C(5) H(14) 119.5(5) no . . . C(6) C(5) C(4) 121.0(3) yes . . . H(14) C(5) C(4) 119.4(4) no . . . C(7) C(6) H(13) 121.7(4) no . . . C(7) C(6) C(5) 116.4(4) yes . . . H(13) C(6) C(5) 121.9(4) no . . . C(8) C(7) C(2) 106.7(3) yes . . . C(8) C(7) C(6) 131.0(4) yes . . . C(2) C(7) C(6) 122.3(3) yes . . . N(1) C(8) N(5) 128.5(3) yes . . . N(1) C(8) C(7) 109.3(3) yes . . . N(5) C(8) C(7) 122.1(3) yes . . . C(10) C(9) N(2) 110.1(3) yes . . . C(10) C(9) N(5) 121.9(3) yes . . . N(2) C(9) N(5) 127.9(3) yes . . . C(11) C(10) C(15) 121.4(3) yes . . . C(11) C(10) C(9) 131.9(3) yes . . . C(15) C(10) C(9) 106.7(3) yes . . . C(12) C(11) H(12) 121.8(4) no . . . C(12) C(11) C(10) 117.1(3) yes . . . H(12) C(11) C(10) 121.1(4) no . . . C(13) C(12) H(11) 119.5(4) no . . . C(13) C(12) C(11) 121.3(4) yes . . . H(11) C(12) C(11) 119.2(4) no . . . C(14) C(13) H(10) 119.2(4) no . . . C(14) C(13) C(12) 121.5(4) yes . . . H(10) C(13) C(12) 119.3(4) no . . . C(15) C(14) H(9) 120.8(4) no . . . C(15) C(14) C(13) 118.0(3) yes . . . H(9) C(14) C(13) 121.2(4) no . . . C(16) C(15) C(10) 105.7(3) yes . . . C(16) C(15) C(14) 133.6(3) yes . . . C(10) C(15) C(14) 120.7(3) yes . . . N(2) C(16) N(6) 128.0(3) yes . . . N(2) C(16) C(15) 110.0(3) yes . . . N(6) C(16) C(15) 122.0(3) yes . . . C(18) C(17) N(3) 109.7(3) yes . . . C(18) C(17) N(6) 122.0(3) yes . . . N(3) C(17) N(6) 128.4(3) yes . . . C(19) C(18) C(23) 120.4(3) yes . . . C(19) C(18) C(17) 133.4(3) yes . . . C(23) C(18) C(17) 106.1(3) yes . . . C(20) C(19) H(1) 121.3(4) no . . . C(20) C(19) C(18) 117.8(3) yes . . . H(1) C(19) C(18) 120.9(4) no . . . C(21) C(20) H(2) 119.0(4) no . . . C(21) C(20) C(19) 121.9(3) yes . . . H(2) C(20) C(19) 119.1(5) no . . . C(22) C(21) H(3) 119.1(4) no . . . C(22) C(21) C(20) 121.7(3) yes . . . H(3) C(21) C(20) 119.3(4) no . . . C(23) C(22) H(4) 121.7(4) no . . . C(23) C(22) C(21) 116.5(3) yes . . . H(4) C(22) C(21) 121.8(4) no . . . C(24) C(23) C(18) 106.3(3) yes . . . C(24) C(23) C(22) 132.0(3) yes . . . C(18) C(23) C(22) 121.6(3) yes . . . N(3) C(24) N(7) 129.0(3) yes . . . N(3) C(24) C(23) 109.3(3) yes . . . N(7) C(24) C(23) 121.7(3) yes . . . C(26) C(25) N(4) 110.6(3) yes . . . C(26) C(25) N(7) 122.0(3) yes . . . N(4) C(25) N(7) 127.4(3) yes . . . C(27) C(26) C(31) 120.6(3) yes . . . C(27) C(26) C(25) 133.4(3) yes . . . C(31) C(26) C(25) 106.0(3) yes . . . C(28) C(27) H(5) 121.4(4) no . . . C(28) C(27) C(26) 117.8(3) yes . . . H(5) C(27) C(26) 120.7(4) no . . . C(29) C(28) H(6) 119.5(4) no . . . C(29) C(28) C(27) 121.6(4) yes . . . H(6) C(28) C(27) 118.9(4) no . . . C(30) C(29) H(7) 119.7(4) no . . . C(30) C(29) C(28) 120.8(3) yes . . . H(7) C(29) C(28) 119.5(4) no . . . C(31) C(30) H(8) 120.7(4) no . . . C(31) C(30) C(29) 118.4(3) yes . . . H(8) C(30) C(29) 120.9(4) no . . . C(32) C(31) C(26) 106.3(3) yes . . . C(32) C(31) C(30) 132.9(3) yes . . . C(26) C(31) C(30) 120.8(3) yes . . . N(4) C(32) N(8) 128.3(3) yes . . . N(4) C(32) C(31) 109.9(3) yes . . . N(8) C(32) C(31) 121.8(3) yes . . . Fe(1) C(33) N(9) 176.9(3) yes . . . Fe(1) C(34) N(10) 177.1(3) yes . . . C(36) C(35) C(40) 120.9(3) yes . . . C(36) C(35) C(44) 119.3(3) yes . . . C(40) C(35) C(44) 119.8(3) yes . . . C(37) C(36) O(1) 118.1(3) yes . . . C(37) C(36) C(35) 120.4(3) yes . . . O(1) C(36) C(35) 121.5(3) yes . . . C(38) C(37) H(26) 121.3(4) no . . . C(38) C(37) C(36) 118.2(3) yes . . . H(26) C(37) C(36) 120.5(4) no . . . C(39) C(38) H(25) 118.7(5) no . . . C(39) C(38) C(37) 122.6(3) yes . . . H(25) C(38) C(37) 118.7(5) no . . . C(40) C(39) H(24) 119.7(4) no . . . C(40) C(39) C(38) 119.8(3) yes . . . H(24) C(39) C(38) 120.5(4) no . . . C(41) C(40) C(35) 117.3(3) yes . . . C(41) C(40) C(39) 124.7(3) yes . . . C(35) C(40) C(39) 118.0(3) yes . . . C(42) C(41) H(23) 119.0(4) no . . . C(42) C(41) C(40) 122.2(3) yes . . . H(23) C(41) C(40) 118.8(4) no . . . C(43) C(42) H(22) 119.9(4) no . . . C(43) C(42) C(41) 119.6(3) yes . . . H(22) C(42) C(41) 120.5(4) no . . . C(44) C(43) O(2) 121.0(3) yes . . . C(44) C(43) C(42) 120.5(3) yes . . . O(2) C(43) C(42) 118.5(3) yes . . . C(45) C(44) C(35) 117.9(3) yes . . . C(45) C(44) C(43) 121.5(3) yes . . . C(35) C(44) C(43) 120.6(3) yes . . . C(46) C(45) C(54) 120.8(3) yes . . . C(46) C(45) C(44) 117.9(3) yes . . . C(54) C(45) C(44) 121.3(3) yes . . . C(47) C(46) C(51) 121.0(3) yes . . . C(47) C(46) C(45) 119.2(3) yes . . . C(51) C(46) C(45) 119.8(3) yes . . . C(48) C(47) O(2) 118.0(3) yes . . . C(48) C(47) C(46) 120.4(3) yes . . . O(2) C(47) C(46) 121.6(3) yes . . . C(49) C(48) H(17) 120.9(4) no . . . C(49) C(48) C(47) 118.7(3) yes . . . H(17) C(48) C(47) 120.5(4) no . . . C(50) C(49) H(18) 118.9(4) no . . . C(50) C(49) C(48) 122.4(3) yes . . . H(18) C(49) C(48) 118.7(5) no . . . C(51) C(50) H(19) 119.9(4) no . . . C(51) C(50) C(49) 119.7(3) yes . . . H(19) C(50) C(49) 120.4(4) no . . . C(52) C(51) C(46) 117.7(3) yes . . . C(52) C(51) C(50) 124.5(3) yes . . . C(46) C(51) C(50) 117.9(3) yes . . . C(53) C(52) H(20) 119.1(4) no . . . C(53) C(52) C(51) 121.9(3) yes . . . H(20) C(52) C(51) 119.0(4) no . . . C(54) C(53) H(21) 120.2(4) no . . . C(54) C(53) C(52) 119.3(3) yes . . . H(21) C(53) C(52) 120.4(4) no . . . O(1) C(54) C(45) 120.9(3) yes . . . O(1) C(54) C(53) 118.6(3) yes . . . C(45) C(54) C(53) 120.5(3) yes . . . C(56) C(55) H(37) 120.9(6) no . . . C(57) C(56) H(35) 120.4(5) no . . . C(57) C(56) C(55) 119.5(4) yes . . . H(35) C(56) C(55) 120.1(5) no . . . C(58) C(57) C(62) 121.8(4) yes . . . C(58) C(57) C(56) 122.6(4) yes . . . C(62) C(57) C(56) 115.5(4) yes . . . C(59) C(58) H(34) 121.2(5) no . . . C(59) C(58) C(57) 118.2(4) yes . . . H(34) C(58) C(57) 120.6(6) no . . . C(60) C(59) H(33) 118.9(5) no . . . C(60) C(59) C(58) 122.0(4) yes . . . H(33) C(59) C(58) 119.1(5) no . . . C(61) C(60) H(32) 119.7(5) no . . . C(61) C(60) C(59) 120.0(4) yes . . . H(32) C(60) C(59) 120.3(5) no . . . C(62) C(61) O(3) 119.0(4) yes . . . C(62) C(61) C(60) 120.1(4) yes . . . O(3) C(61) C(60) 120.9(4) yes . . . C(57) C(62) C(61) 117.8(4) yes . . . C(64) C(63) O(3) 119.2(4) yes . . . C(66) C(65) C(74) 120.1(3) yes . . . C(66) C(65) O(4) 119.1(3) yes . . . C(74) C(65) O(4) 120.8(3) yes . . . C(67) C(66) H(27) 120.8(4) no . . . C(67) C(66) C(65) 119.1(3) yes . . . H(27) C(66) C(65) 120.1(4) no . . . C(68) C(67) H(28) 118.2(4) no . . . C(68) C(67) C(66) 123.1(3) yes . . . H(28) C(67) C(66) 118.7(4) no . . . C(69) C(68) C(73) 117.5(3) yes . . . C(69) C(68) C(67) 125.7(3) yes . . . C(73) C(68) C(67) 116.8(3) yes . . . C(70) C(69) H(29) 119.6(5) no . . . C(70) C(69) C(68) 120.9(4) yes . . . H(29) C(69) C(68) 119.5(5) no . . . C(71) C(70) H(30) 119.2(5) no . . . C(71) C(70) C(69) 121.7(4) yes . . . H(30) C(70) C(69) 119.1(5) no . . . C(72) C(71) H(31) 120.6(5) no . . . C(72) C(71) C(70) 118.3(4) yes . . . H(31) C(71) C(70) 121.1(5) no . . . C(73) C(72) C(71) 121.2(3) yes . . . C(74) C(73) C(68) 119.6(3) yes . . . C(74) C(73) C(72) 120.1(3) yes . . . C(68) C(73) C(72) 120.4(3) yes . . . C(65) C(74) C(73) 121.2(3) yes . . . C(76) C(75) N(11) 178.7(5) yes . . . H(36) C(76) H(38) 109.5(8) no . . . H(36) C(76) H(39) 109.5(7) no . . . H(36) C(76) C(75) 109.6(6) no . . . H(38) C(76) H(39) 109.5(7) no . . . H(38) C(76) C(75) 108.9(6) no . . . H(39) C(76) C(75) 109.9(6) no . . . #============================================================================== # End of CIF #==============================================================================