# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Prof Yoshinori Naruta' _publ_contact_author_address ; Inst. for Materials Chemistry and Eng. Kyushu University 6-10-1, Hakozaki Higashi-ku Fukuoka 812-8581 JAPAN ; _publ_contact_author_email NARUTA@MS.IFOC.KYUSHU-U.AC.JP _publ_section_title ; Selective Formation of a Stable mu-Peroxo Ferric Heme-CuII Complex from the Corresponding mu-Oxo FeIII-CuII Species with Hydrogen Peroxide ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; loop_ _publ_author_name 'Yoshinori Naruta' 'Takefumi Chishiro' 'Yuichi Shimazaki' 'Fumito Tani' data_FeOCu _database_code_depnum_ccdc_archive 'CCDC 248588' _audit_creation_date 'Thu Mar 4 11:28:26 2004' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C107 H105 B Cu Fe N9 O5 ' _chemical_formula_moiety ? _chemical_formula_weight 1727.27 _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 13.035(6) _cell_length_b 14.360(6) _cell_length_c 25.42(1) _cell_angle_alpha 75.13(3) _cell_angle_beta 89.45(4) _cell_angle_gamma 83.78(4) _cell_volume 4571(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 38157 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 133.2 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.270 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.080 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.255 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1820.0 _exptl_absorpt_coefficient_mu 0.451 _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 Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 42538 _diffrn_reflns_av_R_equivalents 0.119 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9815 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9815 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 #------------------------------------------------------------------------------ # 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 20528 _reflns_number_gt 8721 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0800 _refine_ls_wR_factor_ref 0.1684 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 20528 _refine_ls_number_parameters 1117 _refine_ls_goodness_of_fit_ref 0.981 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0011 _refine_diff_density_max 1.64 _refine_diff_density_min -1.01 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Fe Fe 0.346 0.844 ;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) ; B B 0.001 0.001 ;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 -0.07447(5) 0.19006(4) 0.70541(2) 0.0307(2) Uani 1.00 d . . . Fe(1) Fe -0.13216(5) 0.07181(5) 0.84396(3) 0.0275(2) Uani 1.00 d . . . O(1) O 0.3193(2) 0.2967(2) 0.8344(1) 0.040(1) Uani 1.00 d . . . O(2) O -0.0956(2) 0.1289(2) 0.7777(1) 0.0311(9) Uani 1.00 d . . . O(3) O -0.2497(4) -0.1154(4) 0.4355(2) 0.098(2) Uani 1.00 d . . . O(4) O -0.5922(5) 0.1614(4) 0.3528(3) 0.133(3) Uani 1.00 d . . . O(5) O 0.3138(5) 0.6357(5) 0.8932(2) 0.116(2) Uani 1.00 d . . . N(1) N 0.0495(3) 0.2593(3) 0.7199(2) 0.034(1) Uani 1.00 d . . . N(2) N -0.0642(3) 0.0734(3) 0.6705(2) 0.036(1) Uani 1.00 d . . . N(3) N -0.2111(3) 0.2875(3) 0.6782(2) 0.034(1) Uani 1.00 d . . . N(4) N -0.0353(3) 0.2559(3) 0.6254(1) 0.034(1) Uani 1.00 d . . . N(5) N -0.0094(3) -0.0319(3) 0.8824(1) 0.028(1) Uani 1.00 d . . . N(6) N -0.2047(3) -0.0485(3) 0.8357(1) 0.031(1) Uani 1.00 d . . . N(7) N -0.2828(3) 0.1373(2) 0.8501(1) 0.028(1) Uani 1.00 d . . . N(8) N -0.0880(3) 0.1532(2) 0.8970(1) 0.027(1) Uani 1.00 d . . . N(9) N 0.2332(3) 0.1627(3) 0.8628(2) 0.036(1) Uani 1.00 d . . . C(1) C 0.0904(4) 0.3163(3) 0.6765(2) 0.034(1) Uani 1.00 d . . . C(2) C 0.1860(4) 0.3477(4) 0.6775(2) 0.040(1) Uani 1.00 d . . . C(3) C 0.2418(4) 0.3228(3) 0.7264(2) 0.037(1) Uani 1.00 d . . . C(4) C 0.1998(4) 0.2658(3) 0.7723(2) 0.029(1) Uani 1.00 d . . . C(5) C 0.1038(4) 0.2355(3) 0.7674(2) 0.031(1) Uani 1.00 d . . . C(6) C 0.0196(4) 0.3409(4) 0.6261(2) 0.040(1) Uani 1.00 d . . . C(7) C 0.2573(3) 0.2437(3) 0.8257(2) 0.030(1) Uani 1.00 d . . . C(8) C -0.0066(4) 0.0858(4) 0.6256(2) 0.037(1) Uani 1.00 d . . . C(9) C 0.0131(4) 0.0145(4) 0.5989(2) 0.053(2) Uani 1.00 d . . . C(10) C -0.0294(5) -0.0718(4) 0.6186(3) 0.062(2) Uani 1.00 d . . . C(11) C -0.0919(5) -0.0846(4) 0.6631(2) 0.051(2) Uani 1.00 d . . . C(12) C -0.1067(4) -0.0103(4) 0.6888(2) 0.041(2) Uani 1.00 d . . . C(13) C 0.0340(4) 0.1825(4) 0.6072(2) 0.039(1) Uani 1.00 d . . . C(14) C -0.1431(6) -0.1761(4) 0.6832(3) 0.076(2) Uani 1.00 d . . . C(15) C -0.2144(4) 0.3266(4) 0.6240(2) 0.038(1) Uani 1.00 d . . . C(16) C -0.2914(4) 0.3982(4) 0.5988(2) 0.046(2) Uani 1.00 d . . . C(17) C -0.3668(4) 0.4286(4) 0.6312(2) 0.054(2) Uani 1.00 d . . . C(18) C -0.3678(4) 0.3877(4) 0.6867(2) 0.046(2) Uani 1.00 d . . . C(19) C -0.2863(4) 0.3163(4) 0.7085(2) 0.040(1) Uani 1.00 d . . . C(20) C -0.1314(4) 0.2850(4) 0.5927(2) 0.040(1) Uani 1.00 d . . . C(21) C -0.4515(5) 0.4187(4) 0.7221(2) 0.066(2) Uani 1.00 d . . . C(22) C 0.2594(4) 0.1287(3) 0.9186(2) 0.032(1) Uani 1.00 d . . . C(23) C 0.3522(4) 0.1455(4) 0.9402(2) 0.041(2) Uani 1.00 d . . . C(24) C 0.3729(4) 0.1076(4) 0.9952(2) 0.050(2) Uani 1.00 d . . . C(25) C 0.3035(4) 0.0545(4) 1.0286(2) 0.057(2) Uani 1.00 d . . . C(26) C 0.2116(4) 0.0394(4) 1.0065(2) 0.050(2) Uani 1.00 d . . . C(27) C 0.1872(4) 0.0780(3) 0.9520(2) 0.030(1) Uani 1.00 d . . . C(28) C 0.0848(4) 0.0678(3) 0.9271(2) 0.029(1) Uani 1.00 d . . . C(29) C 0.0758(3) -0.0149(3) 0.9094(2) 0.030(1) Uani 1.00 d . . . C(30) C 0.1518(4) -0.0981(4) 0.9179(2) 0.040(2) Uani 1.00 d . . . C(31) C 0.1134(4) -0.1653(3) 0.8981(2) 0.040(2) Uani 1.00 d . . . C(32) C 0.0118(4) -0.1251(3) 0.8756(2) 0.033(1) Uani 1.00 d . . . C(33) C -0.0552(4) -0.1748(3) 0.8534(2) 0.035(1) Uani 1.00 d . . . C(34) C -0.1557(4) -0.1393(3) 0.8357(2) 0.031(1) Uani 1.00 d . . . C(35) C -0.2270(4) -0.1915(3) 0.8144(2) 0.040(2) Uani 1.00 d . . . C(36) C -0.3167(4) -0.1348(4) 0.8025(2) 0.038(2) Uani 1.00 d . . . C(37) C -0.3035(4) -0.0442(3) 0.8156(2) 0.033(1) Uani 1.00 d . . . C(38) C -0.3824(3) 0.0322(3) 0.8112(2) 0.030(1) Uani 1.00 d . . . C(39) C -0.3716(3) 0.1155(3) 0.8287(2) 0.027(1) Uani 1.00 d . . . C(40) C -0.4542(3) 0.1903(3) 0.8295(2) 0.034(1) Uani 1.00 d . . . C(41) C -0.4164(4) 0.2556(3) 0.8508(2) 0.034(1) Uani 1.00 d . . . C(42) C -0.3091(4) 0.2247(3) 0.8634(2) 0.029(1) Uani 1.00 d . . . C(43) C -0.2436(4) 0.2726(3) 0.8875(2) 0.032(1) Uani 1.00 d . . . C(44) C -0.1418(4) 0.2370(3) 0.9047(2) 0.033(1) Uani 1.00 d . . . C(45) C -0.0787(4) 0.2813(3) 0.9358(2) 0.039(2) Uani 1.00 d . . . C(46) C 0.0119(4) 0.2249(4) 0.9465(2) 0.040(2) Uani 1.00 d . . . C(47) C 0.0072(4) 0.1449(3) 0.9225(2) 0.030(1) Uani 1.00 d . . . C(48) C -0.0163(4) -0.2742(3) 0.8467(2) 0.036(1) Uani 1.00 d . . . C(49) C 0.0472(4) -0.2811(4) 0.8028(2) 0.044(2) Uani 1.00 d . . . C(50) C 0.0751(4) -0.3732(4) 0.7942(2) 0.053(2) Uani 1.00 d . . . C(51) C 0.0424(4) -0.4564(4) 0.8275(2) 0.050(2) Uani 1.00 d . . . C(52) C -0.0173(4) -0.4475(4) 0.8719(3) 0.055(2) Uani 1.00 d . . . C(53) C -0.0472(4) -0.3563(4) 0.8824(2) 0.045(2) Uani 1.00 d . . . C(54) C 0.0895(5) -0.1941(4) 0.7665(2) 0.063(2) Uani 1.00 d . . . C(55) C 0.0754(5) -0.5534(4) 0.8163(3) 0.080(2) Uani 1.00 d . . . C(56) C -0.1087(5) -0.3528(4) 0.9322(2) 0.057(2) Uani 1.00 d . . . C(57) C -0.4859(4) 0.0237(3) 0.7883(2) 0.032(1) Uani 1.00 d . . . C(58) C -0.5109(4) 0.0694(4) 0.7331(2) 0.047(2) Uani 1.00 d . . . C(59) C -0.6101(4) 0.0693(4) 0.7138(2) 0.046(2) Uani 1.00 d . . . C(60) C -0.6844(4) 0.0244(3) 0.7459(2) 0.042(2) Uani 1.00 d . . . C(61) C -0.6586(4) -0.0229(3) 0.7998(2) 0.039(2) Uani 1.00 d . . . C(62) C -0.5606(4) -0.0226(3) 0.8216(2) 0.033(1) Uani 1.00 d . . . C(63) C -0.4288(5) 0.1176(5) 0.6955(2) 0.079(2) Uani 1.00 d . . . C(64) C -0.7923(4) 0.0261(4) 0.7238(2) 0.060(2) Uani 1.00 d . . . C(65) C -0.5391(4) -0.0708(4) 0.8812(2) 0.045(2) Uani 1.00 d . . . C(66) C -0.2867(4) 0.3679(3) 0.8975(2) 0.035(1) Uani 1.00 d . . . C(67) C -0.2733(4) 0.4554(3) 0.8584(2) 0.039(2) Uani 1.00 d . . . C(68) C -0.3164(4) 0.5429(3) 0.8674(2) 0.047(2) Uani 1.00 d . . . C(69) C -0.3692(4) 0.5477(3) 0.9145(2) 0.045(2) Uani 1.00 d . . . C(70) C -0.3807(4) 0.4610(4) 0.9527(2) 0.046(2) Uani 1.00 d . . . C(71) C -0.3405(4) 0.3708(3) 0.9447(2) 0.040(2) Uani 1.00 d . . . C(72) C -0.2143(4) 0.4542(4) 0.8068(2) 0.052(2) Uani 1.00 d . . . C(73) C -0.4148(5) 0.6448(4) 0.9228(3) 0.069(2) Uani 1.00 d . . . C(74) C -0.3564(4) 0.2795(4) 0.9877(2) 0.054(2) Uani 1.00 d . . . C(75) C -0.2436(4) 0.2457(4) 0.4663(2) 0.043(2) Uani 1.00 d . . . C(76) C -0.3237(4) 0.2560(4) 0.5017(2) 0.048(2) Uani 1.00 d . . . C(77) C -0.3502(5) 0.1802(5) 0.5441(2) 0.063(2) Uani 1.00 d . . . C(78) C -0.2972(6) 0.0892(5) 0.5530(2) 0.068(2) Uani 1.00 d . . . C(79) C -0.2201(5) 0.0736(4) 0.5183(3) 0.065(2) Uani 1.00 d . . . C(80) C -0.1935(5) 0.1496(4) 0.4757(2) 0.055(2) Uani 1.00 d . . . C(81) C -0.2654(4) 0.3305(4) 0.3587(2) 0.044(2) Uani 1.00 d . . . C(82) C -0.2917(4) 0.4141(4) 0.3163(2) 0.054(2) Uani 1.00 d . . . C(83) C -0.3341(4) 0.4115(4) 0.2664(2) 0.056(2) Uani 1.00 d . . . C(84) C -0.3505(5) 0.3232(5) 0.2576(2) 0.060(2) Uani 1.00 d . . . C(85) C -0.3267(5) 0.2397(4) 0.2979(2) 0.054(2) Uani 1.00 d . . . C(86) C -0.2832(4) 0.2449(4) 0.3464(2) 0.047(2) Uani 1.00 d . . . C(87) C -0.0846(4) 0.3339(4) 0.4081(2) 0.046(2) Uani 1.00 d . . . C(88) C -0.0440(5) 0.3925(4) 0.3603(2) 0.051(2) Uani 1.00 d . . . C(89) C 0.0615(5) 0.4031(4) 0.3557(3) 0.058(2) Uani 1.00 d . . . C(90) C 0.1298(5) 0.3555(5) 0.3973(3) 0.070(2) Uani 1.00 d . . . C(91) C 0.0938(5) 0.2946(5) 0.4433(3) 0.064(2) Uani 1.00 d . . . C(92) C -0.0110(5) 0.2857(4) 0.4480(2) 0.052(2) Uani 1.00 d . . . C(93) C -0.2492(4) 0.4386(4) 0.4326(2) 0.043(2) Uani 1.00 d . . . C(94) C -0.3493(5) 0.4821(4) 0.4245(3) 0.061(2) Uani 1.00 d . . . C(95) C -0.3831(5) 0.5683(5) 0.4406(3) 0.080(3) Uani 1.00 d . . . C(96) C -0.3154(6) 0.6090(5) 0.4664(3) 0.072(2) Uani 1.00 d . . . C(97) C -0.2154(6) 0.5679(4) 0.4754(2) 0.063(2) Uani 1.00 d . . . C(98) C -0.1838(5) 0.4837(4) 0.4590(2) 0.047(2) Uani 1.00 d . . . C(99) C -0.3738(6) -0.1272(5) 0.5034(3) 0.080(3) Uani 1.00 d . . . C(100) C -0.3300(5) -0.0811(5) 0.4502(3) 0.063(2) Uani 1.00 d . . . C(101) C -0.3880(6) 0.0085(5) 0.4171(3) 0.086(3) Uani 1.00 d . . . C(102) C -0.5380(6) 0.2981(5) 0.3786(3) 0.096(3) Uani 1.00 d . . . C(103) C -0.5886(6) 0.2502(6) 0.3418(4) 0.090(3) Uani 1.00 d . . . C(104) C -0.6334(6) 0.3133(5) 0.2889(4) 0.106(3) Uani 1.00 d . . . C(105) C 0.2155(8) 0.518(1) 0.9429(4) 0.237(6) Uani 1.00 d . . . C(106) C 0.2972(9) 0.5512(7) 0.9059(4) 0.118(4) Uani 1.00 d . . . C(107) C 0.3722(9) 0.4833(7) 0.8864(4) 0.149(5) Uani 1.00 d . . . B(1) B -0.2115(5) 0.3363(4) 0.4168(2) 0.045(2) Uani 1.00 d . . . H(1) H 0.1925 0.1230 0.8490 0.0433 Uiso 1.00 calc . . . H(2) H 0.2136 0.3857 0.6454 0.0474 Uiso 1.00 calc . . . H(3) H 0.3076 0.3445 0.7283 0.0442 Uiso 1.00 calc . . . H(4) H 0.0749 0.1963 0.7987 0.0377 Uiso 1.00 calc . . . H(5) H 0.0597 0.3569 0.5943 0.0479 Uiso 1.00 calc . . . H(6) H -0.0293 0.3945 0.6271 0.0479 Uiso 1.00 calc . . . H(7) H 0.0551 0.0239 0.5677 0.0634 Uiso 1.00 calc . . . H(8) H -0.0152 -0.1226 0.6010 0.0739 Uiso 1.00 calc . . . H(9) H -0.1480 -0.0184 0.7203 0.0492 Uiso 1.00 calc . . . H(10) H 0.0372 0.2004 0.5686 0.0469 Uiso 1.00 calc . . . H(11) H 0.1011 0.1785 0.6224 0.0469 Uiso 1.00 calc . . . H(12) H -0.1828 -0.1722 0.7142 0.0917 Uiso 1.00 calc . . . H(13) H -0.1869 -0.1837 0.6553 0.0917 Uiso 1.00 calc . . . H(14) H -0.0918 -0.2302 0.6928 0.0917 Uiso 1.00 calc . . . H(15) H -0.2923 0.4255 0.5606 0.0547 Uiso 1.00 calc . . . H(16) H -0.4193 0.4788 0.6149 0.0647 Uiso 1.00 calc . . . H(17) H -0.2845 0.2871 0.7466 0.0481 Uiso 1.00 calc . . . H(18) H -0.1192 0.3323 0.5603 0.0480 Uiso 1.00 calc . . . H(19) H -0.1532 0.2298 0.5838 0.0480 Uiso 1.00 calc . . . H(20) H -0.4516 0.4858 0.7197 0.0795 Uiso 1.00 calc . . . H(21) H -0.5166 0.4072 0.7100 0.0795 Uiso 1.00 calc . . . H(22) H -0.4391 0.3826 0.7588 0.0795 Uiso 1.00 calc . . . H(23) H 0.3999 0.1820 0.9175 0.0487 Uiso 1.00 calc . . . H(24) H 0.4356 0.1181 1.0104 0.0602 Uiso 1.00 calc . . . H(25) H 0.3188 0.0285 1.0663 0.0680 Uiso 1.00 calc . . . H(26) H 0.1648 0.0019 1.0292 0.0601 Uiso 1.00 calc . . . H(27) H 0.2179 -0.1043 0.9346 0.0481 Uiso 1.00 calc . . . H(28) H 0.1467 -0.2278 0.8988 0.0484 Uiso 1.00 calc . . . H(29) H -0.2127 -0.2551 0.8097 0.0474 Uiso 1.00 calc . . . H(30) H -0.3775 -0.1509 0.7882 0.0459 Uiso 1.00 calc . . . H(31) H -0.5231 0.1928 0.8171 0.0410 Uiso 1.00 calc . . . H(32) H -0.4540 0.3126 0.8565 0.0403 Uiso 1.00 calc . . . H(33) H -0.0976 0.3393 0.9466 0.0474 Uiso 1.00 calc . . . H(34) H 0.0688 0.2360 0.9663 0.0478 Uiso 1.00 calc . . . H(35) H 0.1180 -0.3785 0.7644 0.0631 Uiso 1.00 calc . . . H(36) H -0.0386 -0.5042 0.8959 0.0662 Uiso 1.00 calc . . . H(37) H 0.1627 -0.2025 0.7692 0.0750 Uiso 1.00 calc . . . H(38) H 0.0684 -0.1871 0.7299 0.0750 Uiso 1.00 calc . . . H(39) H 0.0640 -0.1376 0.7775 0.0750 Uiso 1.00 calc . . . H(40) H 0.0462 -0.6028 0.8425 0.0955 Uiso 1.00 calc . . . H(41) H 0.0524 -0.5528 0.7809 0.0955 Uiso 1.00 calc . . . H(42) H 0.1486 -0.5657 0.8186 0.0955 Uiso 1.00 calc . . . H(43) H -0.1230 -0.2874 0.9340 0.0682 Uiso 1.00 calc . . . H(44) H -0.1717 -0.3795 0.9304 0.0682 Uiso 1.00 calc . . . H(45) H -0.0703 -0.3892 0.9638 0.0682 Uiso 1.00 calc . . . H(46) H -0.6271 0.1017 0.6769 0.0553 Uiso 1.00 calc . . . H(47) H -0.7086 -0.0562 0.8224 0.0466 Uiso 1.00 calc . . . H(48) H -0.3660 0.1108 0.7155 0.0943 Uiso 1.00 calc . . . H(49) H -0.4180 0.0875 0.6664 0.0943 Uiso 1.00 calc . . . H(50) H -0.4514 0.1845 0.6812 0.0943 Uiso 1.00 calc . . . H(51) H -0.8227 0.0913 0.7115 0.0715 Uiso 1.00 calc . . . H(52) H -0.7889 -0.0034 0.6943 0.0715 Uiso 1.00 calc . . . H(53) H -0.8331 -0.0086 0.7517 0.0715 Uiso 1.00 calc . . . H(54) H -0.5852 -0.0408 0.9026 0.0544 Uiso 1.00 calc . . . H(55) H -0.5484 -0.1376 0.8884 0.0544 Uiso 1.00 calc . . . H(56) H -0.4700 -0.0645 0.8902 0.0544 Uiso 1.00 calc . . . H(57) H -0.3094 0.6013 0.8404 0.0564 Uiso 1.00 calc . . . H(58) H -0.4168 0.4628 0.9851 0.0551 Uiso 1.00 calc . . . H(59) H -0.1898 0.3893 0.8072 0.0623 Uiso 1.00 calc . . . H(60) H -0.2588 0.4814 0.7761 0.0623 Uiso 1.00 calc . . . H(61) H -0.1575 0.4911 0.8049 0.0623 Uiso 1.00 calc . . . H(62) H -0.3612 0.6848 0.9225 0.0825 Uiso 1.00 calc . . . H(63) H -0.4633 0.6755 0.8943 0.0825 Uiso 1.00 calc . . . H(64) H -0.4485 0.6348 0.9568 0.0825 Uiso 1.00 calc . . . H(65) H -0.4282 0.2747 0.9924 0.0646 Uiso 1.00 calc . . . H(66) H -0.3250 0.2248 0.9768 0.0646 Uiso 1.00 calc . . . H(67) H -0.3259 0.2814 1.0212 0.0646 Uiso 1.00 calc . . . H(68) H -0.3622 0.3178 0.4967 0.0582 Uiso 1.00 calc . . . H(69) H -0.4054 0.1914 0.5672 0.0759 Uiso 1.00 calc . . . H(70) H -0.3138 0.0381 0.5827 0.0813 Uiso 1.00 calc . . . H(71) H -0.1844 0.0105 0.5232 0.0779 Uiso 1.00 calc . . . H(72) H -0.1400 0.1367 0.4520 0.0663 Uiso 1.00 calc . . . H(73) H -0.2802 0.4752 0.3218 0.0643 Uiso 1.00 calc . . . H(74) H -0.3514 0.4698 0.2389 0.0668 Uiso 1.00 calc . . . H(75) H -0.3782 0.3203 0.2236 0.0723 Uiso 1.00 calc . . . H(76) H -0.3399 0.1789 0.2926 0.0642 Uiso 1.00 calc . . . H(77) H -0.2643 0.1858 0.3730 0.0565 Uiso 1.00 calc . . . H(78) H -0.0895 0.4253 0.3308 0.0608 Uiso 1.00 calc . . . H(79) H 0.0862 0.4436 0.3235 0.0696 Uiso 1.00 calc . . . H(80) H 0.2010 0.3643 0.3944 0.0840 Uiso 1.00 calc . . . H(81) H 0.1406 0.2590 0.4716 0.0770 Uiso 1.00 calc . . . H(82) H -0.0340 0.2443 0.4804 0.0626 Uiso 1.00 calc . . . H(83) H -0.3977 0.4535 0.4076 0.0726 Uiso 1.00 calc . . . H(84) H -0.4523 0.5973 0.4336 0.0957 Uiso 1.00 calc . . . H(85) H -0.3377 0.6656 0.4779 0.0860 Uiso 1.00 calc . . . H(86) H -0.1677 0.5965 0.4927 0.0752 Uiso 1.00 calc . . . H(87) H -0.1143 0.4556 0.4662 0.0567 Uiso 1.00 calc . . . H(88) H -0.4369 -0.0910 0.5084 0.0963 Uiso 1.00 calc . . . H(89) H -0.3862 -0.1915 0.5042 0.0963 Uiso 1.00 calc . . . H(90) H -0.3264 -0.1287 0.5319 0.0963 Uiso 1.00 calc . . . H(91) H -0.3464 0.0605 0.4119 0.1035 Uiso 1.00 calc . . . H(92) H -0.4059 -0.0005 0.3828 0.1035 Uiso 1.00 calc . . . H(93) H -0.4490 0.0234 0.4354 0.1035 Uiso 1.00 calc . . . H(94) H -0.4671 0.2734 0.3836 0.1153 Uiso 1.00 calc . . . H(95) H -0.5437 0.3661 0.3628 0.1153 Uiso 1.00 calc . . . H(96) H -0.5709 0.2855 0.4128 0.1153 Uiso 1.00 calc . . . H(97) H -0.6244 0.3790 0.2867 0.1276 Uiso 1.00 calc . . . H(98) H -0.5994 0.2942 0.2596 0.1276 Uiso 1.00 calc . . . H(99) H -0.7050 0.3069 0.2870 0.1276 Uiso 1.00 calc . . . H(100) H 0.2279 0.5308 0.9771 0.2850 Uiso 1.00 calc . . . H(101) H 0.1510 0.5515 0.9281 0.2850 Uiso 1.00 calc . . . H(102) H 0.2141 0.4504 0.9478 0.2850 Uiso 1.00 calc . . . H(103) H 0.3531 0.4194 0.8984 0.1791 Uiso 1.00 calc . . . H(104) H 0.3730 0.5018 0.8477 0.1791 Uiso 1.00 calc . . . H(105) H 0.4392 0.4851 0.9004 0.1791 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) 0.0259(3) 0.0385(3) 0.0284(3) -0.0056(3) 0.0039(3) -0.0092(3) Fe(1) 0.0218(4) 0.0322(4) 0.0302(4) -0.0082(3) 0.0061(3) -0.0089(3) O(1) 0.032(2) 0.038(2) 0.049(2) -0.013(2) -0.007(2) -0.003(2) O(2) 0.029(2) 0.034(2) 0.029(2) -0.005(1) 0.004(1) -0.005(1) O(3) 0.067(4) 0.117(4) 0.109(4) 0.010(3) 0.026(3) -0.038(3) O(4) 0.118(5) 0.066(3) 0.201(7) -0.019(4) -0.040(5) -0.003(4) O(5) 0.121(5) 0.130(5) 0.104(4) 0.012(4) -0.013(4) -0.050(4) N(1) 0.031(2) 0.034(2) 0.036(2) -0.010(2) 0.005(2) -0.007(2) N(2) 0.031(2) 0.044(2) 0.039(2) -0.007(2) 0.002(2) -0.019(2) N(3) 0.029(2) 0.041(2) 0.033(2) -0.006(2) 0.003(2) -0.010(2) N(4) 0.023(2) 0.053(3) 0.028(2) -0.008(2) -0.002(2) -0.011(2) N(5) 0.023(2) 0.032(2) 0.033(2) -0.008(2) 0.007(2) -0.010(2) N(6) 0.021(2) 0.032(2) 0.041(2) -0.008(2) 0.006(2) -0.008(2) N(7) 0.022(2) 0.034(2) 0.032(2) -0.009(2) 0.005(2) -0.012(2) N(8) 0.022(2) 0.032(2) 0.030(2) -0.009(2) 0.008(2) -0.010(2) N(9) 0.036(3) 0.048(2) 0.029(2) -0.023(2) 0.006(2) -0.012(2) C(1) 0.032(3) 0.039(3) 0.031(3) -0.004(2) 0.006(2) -0.006(2) C(2) 0.028(3) 0.051(3) 0.034(3) -0.010(2) 0.003(2) 0.001(2) C(3) 0.029(3) 0.045(3) 0.036(3) -0.013(2) 0.005(2) -0.003(2) C(4) 0.027(3) 0.029(2) 0.033(3) -0.009(2) 0.004(2) -0.008(2) C(5) 0.033(3) 0.032(3) 0.028(3) -0.008(2) 0.004(2) -0.003(2) C(6) 0.032(3) 0.052(3) 0.032(3) -0.011(3) 0.002(2) -0.003(2) C(7) 0.022(3) 0.031(3) 0.038(3) -0.007(2) 0.008(2) -0.010(2) C(8) 0.031(3) 0.053(3) 0.033(3) 0.000(2) 0.002(2) -0.021(3) C(9) 0.053(4) 0.071(4) 0.040(3) -0.006(3) 0.010(3) -0.026(3) C(10) 0.066(5) 0.066(4) 0.067(4) 0.002(3) 0.005(4) -0.047(4) C(11) 0.057(4) 0.051(3) 0.051(4) -0.008(3) 0.005(3) -0.022(3) C(12) 0.049(4) 0.048(3) 0.032(3) -0.010(3) 0.002(2) -0.018(3) C(13) 0.033(3) 0.053(3) 0.032(3) -0.003(3) 0.002(2) -0.013(2) C(14) 0.096(6) 0.066(4) 0.084(5) -0.028(4) 0.027(4) -0.042(4) C(15) 0.028(3) 0.048(3) 0.036(3) -0.008(2) 0.006(2) -0.006(2) C(16) 0.036(3) 0.054(3) 0.040(3) 0.005(3) 0.000(3) -0.002(3) C(17) 0.039(4) 0.052(4) 0.061(4) 0.010(3) -0.002(3) -0.002(3) C(18) 0.031(3) 0.052(3) 0.048(3) -0.001(3) 0.009(3) -0.001(3) C(19) 0.029(3) 0.046(3) 0.040(3) -0.004(2) 0.008(2) -0.003(2) C(20) 0.038(3) 0.048(3) 0.030(3) -0.005(3) -0.004(2) -0.004(2) C(21) 0.043(4) 0.069(4) 0.067(4) 0.016(3) 0.012(3) 0.008(3) C(22) 0.029(3) 0.040(3) 0.027(3) -0.010(2) 0.002(2) -0.006(2) C(23) 0.035(3) 0.059(3) 0.029(3) -0.024(3) 0.006(2) -0.006(2) C(24) 0.031(3) 0.080(4) 0.040(3) -0.023(3) -0.000(2) -0.010(3) C(25) 0.043(4) 0.090(4) 0.032(3) -0.036(3) -0.010(3) 0.007(3) C(26) 0.036(3) 0.074(4) 0.035(3) -0.022(3) 0.003(3) 0.001(3) C(27) 0.027(3) 0.036(3) 0.031(3) -0.009(2) 0.003(2) -0.012(2) C(28) 0.027(3) 0.038(3) 0.023(2) -0.012(2) 0.003(2) -0.004(2) C(29) 0.019(2) 0.042(3) 0.029(2) -0.010(2) 0.007(2) -0.008(2) C(30) 0.025(3) 0.048(3) 0.046(3) -0.007(2) 0.001(2) -0.006(3) C(31) 0.029(3) 0.032(3) 0.057(3) -0.003(2) 0.005(3) -0.006(3) C(32) 0.023(3) 0.037(3) 0.037(3) -0.006(2) 0.008(2) -0.003(2) C(33) 0.031(3) 0.034(3) 0.043(3) -0.009(2) 0.016(2) -0.015(2) C(34) 0.023(3) 0.031(3) 0.044(3) -0.008(2) 0.012(2) -0.014(2) C(35) 0.032(3) 0.039(3) 0.056(3) -0.016(2) 0.006(3) -0.023(3) C(36) 0.022(3) 0.051(3) 0.052(3) -0.014(2) 0.005(2) -0.027(3) C(37) 0.024(3) 0.037(3) 0.042(3) -0.012(2) 0.005(2) -0.016(2) C(38) 0.021(3) 0.040(3) 0.033(3) -0.010(2) 0.003(2) -0.013(2) C(39) 0.024(3) 0.034(3) 0.026(2) -0.010(2) 0.008(2) -0.010(2) C(40) 0.020(3) 0.042(3) 0.040(3) -0.006(2) 0.005(2) -0.009(2) C(41) 0.022(3) 0.038(3) 0.041(3) -0.004(2) 0.006(2) -0.010(2) C(42) 0.028(3) 0.032(3) 0.029(3) -0.006(2) 0.009(2) -0.010(2) C(43) 0.034(3) 0.033(3) 0.029(3) -0.004(2) 0.007(2) -0.008(2) C(44) 0.028(3) 0.037(3) 0.035(3) -0.012(2) 0.005(2) -0.009(2) C(45) 0.042(3) 0.039(3) 0.044(3) -0.007(3) 0.000(3) -0.020(3) C(46) 0.034(3) 0.049(3) 0.042(3) -0.011(3) 0.000(2) -0.019(3) C(47) 0.028(3) 0.034(3) 0.029(3) -0.013(2) 0.003(2) -0.009(2) C(48) 0.022(3) 0.038(3) 0.051(3) -0.007(2) 0.007(2) -0.015(2) C(49) 0.024(3) 0.049(3) 0.064(4) -0.006(2) 0.008(3) -0.021(3) C(50) 0.035(3) 0.062(4) 0.070(4) -0.005(3) 0.011(3) -0.034(3) C(51) 0.038(3) 0.042(3) 0.075(4) -0.000(3) 0.003(3) -0.023(3) C(52) 0.048(4) 0.035(3) 0.084(5) -0.010(3) 0.009(3) -0.016(3) C(53) 0.029(3) 0.045(3) 0.060(4) -0.005(3) 0.010(3) -0.010(3) C(54) 0.048(4) 0.066(4) 0.072(4) -0.002(3) 0.023(3) -0.017(3) C(55) 0.055(4) 0.062(4) 0.137(6) 0.005(3) 0.003(4) -0.058(4) C(56) 0.056(4) 0.042(3) 0.070(4) -0.015(3) 0.011(3) -0.006(3) C(57) 0.027(3) 0.037(3) 0.034(3) -0.007(2) 0.001(2) -0.012(2) C(58) 0.048(4) 0.050(3) 0.041(3) -0.013(3) -0.002(3) -0.005(3) C(59) 0.053(4) 0.043(3) 0.041(3) -0.013(3) -0.013(3) -0.005(3) C(60) 0.036(3) 0.037(3) 0.052(3) -0.006(2) -0.015(3) -0.008(3) C(61) 0.026(3) 0.043(3) 0.049(3) -0.010(2) 0.005(2) -0.011(3) C(62) 0.025(3) 0.041(3) 0.037(3) -0.010(2) 0.003(2) -0.014(2) C(63) 0.088(5) 0.112(5) 0.034(3) -0.060(4) 0.005(3) 0.005(3) C(64) 0.042(4) 0.060(4) 0.077(4) -0.005(3) -0.019(3) -0.017(3) C(65) 0.028(3) 0.062(4) 0.044(3) -0.014(3) 0.006(2) -0.006(3) C(66) 0.024(3) 0.039(3) 0.044(3) -0.006(2) 0.003(2) -0.016(2) C(67) 0.028(3) 0.039(3) 0.054(3) -0.010(2) 0.004(2) -0.016(3) C(68) 0.043(3) 0.033(3) 0.063(4) -0.010(3) 0.003(3) -0.005(3) C(69) 0.034(3) 0.034(3) 0.068(4) -0.006(2) 0.008(3) -0.016(3) C(70) 0.047(4) 0.043(3) 0.052(3) -0.004(3) 0.015(3) -0.020(3) C(71) 0.042(3) 0.038(3) 0.043(3) 0.001(2) 0.004(3) -0.014(3) C(72) 0.055(4) 0.042(3) 0.059(4) -0.017(3) 0.010(3) -0.008(3) C(73) 0.055(4) 0.044(3) 0.117(6) -0.009(3) 0.020(4) -0.038(4) C(74) 0.060(4) 0.047(3) 0.051(3) 0.006(3) 0.025(3) -0.011(3) C(75) 0.046(3) 0.050(3) 0.036(3) -0.014(3) -0.006(3) -0.011(3) C(76) 0.040(3) 0.061(4) 0.043(3) -0.019(3) 0.002(3) -0.004(3) C(77) 0.054(4) 0.093(5) 0.051(4) -0.036(4) 0.011(3) -0.022(4) C(78) 0.087(5) 0.064(4) 0.049(4) -0.031(4) -0.001(4) 0.003(3) C(79) 0.077(5) 0.057(4) 0.056(4) -0.013(4) -0.007(4) -0.002(3) C(80) 0.063(4) 0.048(3) 0.054(4) -0.015(3) -0.001(3) -0.008(3) C(81) 0.040(3) 0.047(3) 0.044(3) 0.001(3) 0.004(3) -0.010(3) C(82) 0.048(4) 0.067(4) 0.051(4) -0.010(3) 0.002(3) -0.022(3) C(83) 0.043(4) 0.073(4) 0.049(4) 0.004(3) 0.001(3) -0.016(3) C(84) 0.046(4) 0.090(5) 0.054(4) 0.000(4) 0.002(3) -0.039(4) C(85) 0.053(4) 0.063(4) 0.049(4) -0.005(3) 0.011(3) -0.022(3) C(86) 0.046(4) 0.054(3) 0.048(3) -0.011(3) 0.003(3) -0.021(3) C(87) 0.050(4) 0.050(3) 0.051(3) -0.016(3) 0.009(3) -0.030(3) C(88) 0.054(4) 0.048(3) 0.052(4) -0.005(3) 0.008(3) -0.017(3) C(89) 0.049(4) 0.064(4) 0.070(4) -0.008(3) 0.020(3) -0.033(3) C(90) 0.044(4) 0.092(5) 0.086(5) -0.012(4) 0.003(4) -0.044(4) C(91) 0.047(4) 0.089(5) 0.068(4) -0.015(4) 0.003(3) -0.037(4) C(92) 0.051(4) 0.065(4) 0.048(3) -0.010(3) -0.002(3) -0.026(3) C(93) 0.041(3) 0.049(3) 0.042(3) -0.016(3) 0.012(3) -0.011(3) C(94) 0.056(4) 0.061(4) 0.080(5) -0.018(3) 0.013(3) -0.040(3) C(95) 0.064(5) 0.084(5) 0.106(6) -0.002(4) 0.009(4) -0.054(5) C(96) 0.085(6) 0.060(4) 0.079(5) -0.011(4) 0.004(4) -0.033(4) C(97) 0.087(5) 0.068(4) 0.047(4) -0.035(4) 0.023(4) -0.030(3) C(98) 0.064(4) 0.046(3) 0.036(3) -0.022(3) 0.008(3) -0.013(3) C(99) 0.078(5) 0.075(5) 0.096(6) -0.021(4) 0.018(4) -0.033(4) C(100) 0.052(4) 0.068(4) 0.072(5) -0.010(4) 0.011(4) -0.025(4) C(101) 0.092(6) 0.087(5) 0.085(5) -0.009(5) -0.009(4) -0.033(4) C(102) 0.087(6) 0.085(5) 0.117(7) -0.013(5) 0.010(5) -0.026(5) C(103) 0.059(5) 0.084(6) 0.124(7) -0.009(5) -0.008(5) -0.019(6) C(104) 0.079(6) 0.097(6) 0.127(7) -0.027(5) -0.021(5) 0.009(5) C(105) 0.098(8) 0.46(2) 0.092(7) -0.15(1) -0.037(6) 0.093(10) C(106) 0.15(1) 0.081(6) 0.134(9) 0.013(7) -0.075(8) -0.049(7) C(107) 0.18(1) 0.137(9) 0.141(9) -0.022(8) -0.065(8) -0.060(7) B(1) 0.058(4) 0.042(4) 0.038(4) -0.005(3) -0.000(3) -0.014(3) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR97 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _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(2) 1.856(3) . . yes Cu(1) N(1) 2.069(4) . . yes Cu(1) N(2) 2.079(4) . . yes Cu(1) N(3) 2.144(4) . . yes Cu(1) N(4) 2.095(4) . . yes Fe(1) O(2) 1.758(3) . . yes Fe(1) N(5) 2.121(4) . . yes Fe(1) N(6) 2.113(4) . . yes Fe(1) N(7) 2.106(4) . . yes Fe(1) N(8) 2.119(4) . . yes O(1) C(7) 1.226(5) . . yes O(3) C(100) 1.204(7) . . yes O(4) C(103) 1.240(8) . . yes O(5) C(106) 1.217(9) . . yes N(1) C(1) 1.338(6) . . yes N(1) C(5) 1.352(5) . . yes N(2) C(8) 1.344(6) . . yes N(2) C(12) 1.349(6) . . yes N(3) C(15) 1.347(6) . . yes N(3) C(19) 1.338(6) . . yes N(4) C(6) 1.483(6) . . yes N(4) C(13) 1.476(6) . . yes N(4) C(20) 1.471(6) . . yes N(5) C(29) 1.387(5) . . yes N(5) C(32) 1.392(5) . . yes N(6) C(34) 1.388(5) . . yes N(6) C(37) 1.380(6) . . yes N(7) C(39) 1.382(5) . . yes N(7) C(42) 1.389(5) . . yes N(8) C(44) 1.383(5) . . yes N(8) C(47) 1.385(5) . . yes N(9) C(7) 1.361(5) . . yes N(9) C(22) 1.407(5) . . yes N(9) H(1) 0.950 . . no C(1) C(2) 1.373(6) . . yes C(1) C(6) 1.529(6) . . yes C(2) C(3) 1.391(6) . . yes C(2) H(2) 0.950 . . no C(3) C(4) 1.387(6) . . yes C(3) H(3) 0.950 . . no C(4) C(5) 1.387(6) . . yes C(4) C(7) 1.499(6) . . yes C(5) H(4) 0.950 . . no C(6) H(5) 0.950 . . no C(6) H(6) 0.950 . . no C(8) C(9) 1.369(7) . . yes C(8) C(13) 1.498(7) . . yes C(9) C(10) 1.384(8) . . yes C(9) H(7) 0.950 . . no C(10) C(11) 1.373(8) . . yes C(10) H(8) 0.950 . . no C(11) C(12) 1.384(7) . . yes C(11) C(14) 1.507(8) . . yes C(12) H(9) 0.950 . . no C(13) H(10) 0.950 . . no C(13) H(11) 0.950 . . no C(14) H(12) 0.950 . . no C(14) H(13) 0.950 . . no C(14) H(14) 0.950 . . no C(15) C(16) 1.388(6) . . yes C(15) C(20) 1.498(7) . . yes C(16) C(17) 1.381(7) . . yes C(16) H(15) 0.950 . . no C(17) C(18) 1.384(7) . . yes C(17) H(16) 0.950 . . no C(18) C(19) 1.404(6) . . yes C(18) C(21) 1.509(7) . . yes C(19) H(17) 0.950 . . no C(20) H(18) 0.950 . . no C(20) H(19) 0.950 . . no C(21) H(20) 0.950 . . no C(21) H(21) 0.950 . . no C(21) H(22) 0.950 . . no C(22) C(23) 1.403(6) . . yes C(22) C(27) 1.398(6) . . yes C(23) C(24) 1.381(6) . . yes C(23) H(23) 0.950 . . no C(24) C(25) 1.385(7) . . yes C(24) H(24) 0.950 . . no C(25) C(26) 1.388(7) . . yes C(25) H(25) 0.950 . . no C(26) C(27) 1.380(6) . . yes C(26) H(26) 0.950 . . no C(27) C(28) 1.520(6) . . yes C(28) C(29) 1.389(6) . . yes C(28) C(47) 1.398(6) . . yes C(29) C(30) 1.439(6) . . yes C(30) C(31) 1.338(7) . . yes C(30) H(27) 0.950 . . no C(31) C(32) 1.447(6) . . yes C(31) H(28) 0.950 . . no C(32) C(33) 1.392(6) . . yes C(33) C(34) 1.389(6) . . yes C(33) C(48) 1.514(6) . . yes C(34) C(35) 1.443(6) . . yes C(35) C(36) 1.340(6) . . yes C(35) H(29) 0.950 . . no C(36) C(37) 1.451(6) . . yes C(36) H(30) 0.950 . . no C(37) C(38) 1.403(6) . . yes C(38) C(39) 1.400(6) . . yes C(38) C(57) 1.504(6) . . yes C(39) C(40) 1.440(6) . . yes C(40) C(41) 1.334(6) . . yes C(40) H(31) 0.950 . . no C(41) C(42) 1.434(6) . . yes C(41) H(32) 0.950 . . no C(42) C(43) 1.390(6) . . yes C(43) C(44) 1.400(6) . . yes C(43) C(66) 1.505(6) . . yes C(44) C(45) 1.445(6) . . yes C(45) C(46) 1.345(6) . . yes C(45) H(33) 0.950 . . no C(46) C(47) 1.439(6) . . yes C(46) H(34) 0.950 . . no C(48) C(49) 1.400(7) . . yes C(48) C(53) 1.386(6) . . yes C(49) C(50) 1.405(7) . . yes C(49) C(54) 1.505(7) . . yes C(50) C(51) 1.382(7) . . yes C(50) H(35) 0.950 . . no C(51) C(52) 1.391(8) . . yes C(51) C(55) 1.509(7) . . yes C(52) C(53) 1.415(7) . . yes C(52) H(36) 0.950 . . no C(53) C(56) 1.502(7) . . yes C(54) H(37) 0.950 . . no C(54) H(38) 0.950 . . no C(54) H(39) 0.950 . . no C(55) H(40) 0.950 . . no C(55) H(41) 0.950 . . no C(55) H(42) 0.950 . . no C(56) H(43) 0.950 . . no C(56) H(44) 0.950 . . no C(56) H(45) 0.950 . . no C(57) C(58) 1.413(6) . . yes C(57) C(62) 1.395(6) . . yes C(58) C(59) 1.388(7) . . yes C(58) C(63) 1.530(7) . . yes C(59) C(60) 1.367(7) . . yes C(59) H(46) 0.950 . . no C(60) C(61) 1.392(6) . . yes C(60) C(64) 1.515(7) . . yes C(61) C(62) 1.397(6) . . yes C(61) H(47) 0.950 . . no C(62) C(65) 1.510(6) . . yes C(63) H(48) 0.950 . . no C(63) H(49) 0.950 . . no C(63) H(50) 0.950 . . no C(64) H(51) 0.950 . . no C(64) H(52) 0.950 . . no C(64) H(53) 0.950 . . no C(65) H(54) 0.950 . . no C(65) H(55) 0.950 . . no C(65) H(56) 0.950 . . no C(66) C(67) 1.415(6) . . yes C(66) C(71) 1.392(6) . . yes C(67) C(68) 1.392(7) . . yes C(67) C(72) 1.516(7) . . yes C(68) C(69) 1.389(7) . . yes C(68) H(57) 0.950 . . no C(69) C(70) 1.390(7) . . yes C(69) C(73) 1.520(7) . . yes C(70) C(71) 1.407(6) . . yes C(70) H(58) 0.950 . . no C(71) C(74) 1.509(7) . . yes C(72) H(59) 0.950 . . no C(72) H(60) 0.950 . . no C(72) H(61) 0.950 . . no C(73) H(62) 0.950 . . no C(73) H(63) 0.950 . . no C(73) H(64) 0.950 . . no C(74) H(65) 0.950 . . no C(74) H(66) 0.950 . . no C(74) H(67) 0.950 . . no C(75) C(76) 1.394(7) . . yes C(75) C(80) 1.422(7) . . yes C(75) B(1) 1.649(8) . . yes C(76) C(77) 1.392(7) . . yes C(76) H(68) 0.950 . . no C(77) C(78) 1.375(8) . . yes C(77) H(69) 0.950 . . no C(78) C(79) 1.369(9) . . yes C(78) H(70) 0.950 . . no C(79) C(80) 1.398(7) . . yes C(79) H(71) 0.950 . . no C(80) H(72) 0.950 . . no C(81) C(82) 1.406(7) . . yes C(81) C(86) 1.388(7) . . yes C(81) B(1) 1.665(8) . . yes C(82) C(83) 1.400(7) . . yes C(82) H(73) 0.950 . . no C(83) C(84) 1.382(8) . . yes C(83) H(74) 0.950 . . no C(84) C(85) 1.370(8) . . yes C(84) H(75) 0.950 . . no C(85) C(86) 1.384(7) . . yes C(85) H(76) 0.950 . . no C(86) H(77) 0.950 . . no C(87) C(88) 1.422(7) . . yes C(87) C(92) 1.393(7) . . yes C(87) B(1) 1.666(9) . . yes C(88) C(89) 1.400(8) . . yes C(88) H(78) 0.950 . . no C(89) C(90) 1.377(8) . . yes C(89) H(79) 0.950 . . no C(90) C(91) 1.381(9) . . yes C(90) H(80) 0.950 . . no C(91) C(92) 1.387(8) . . yes C(91) H(81) 0.950 . . no C(92) H(82) 0.950 . . no C(93) C(94) 1.378(7) . . yes C(93) C(98) 1.395(7) . . yes C(93) B(1) 1.644(8) . . yes C(94) C(95) 1.426(8) . . yes C(94) H(83) 0.950 . . no C(95) C(96) 1.366(9) . . yes C(95) H(84) 0.950 . . no C(96) C(97) 1.366(9) . . yes C(96) H(85) 0.950 . . no C(97) C(98) 1.397(7) . . yes C(97) H(86) 0.950 . . no C(98) H(87) 0.950 . . no C(99) C(100) 1.485(9) . . yes C(99) H(88) 0.950 . . no C(99) H(89) 0.950 . . no C(99) H(90) 0.950 . . no C(100) C(101) 1.477(8) . . yes C(101) H(91) 0.950 . . no C(101) H(92) 0.950 . . no C(101) H(93) 0.950 . . no C(102) C(103) 1.49(1) . . yes C(102) H(94) 0.950 . . no C(102) H(95) 0.950 . . no C(102) H(96) 0.950 . . no C(103) C(104) 1.498(10) . . yes C(104) H(97) 0.950 . . no C(104) H(98) 0.950 . . no C(104) H(99) 0.950 . . no C(105) C(106) 1.45(1) . . yes C(105) H(100) 0.948 . . no C(105) H(101) 0.949 . . no C(105) H(102) 0.953 . . no C(106) C(107) 1.48(1) . . yes C(107) H(103) 0.949 . . no C(107) H(104) 0.951 . . no C(107) H(105) 0.951 . . no #------------------------------------------------------------------------------ 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(2) Cu(1) N(1) 96.2(1) . . . no O(2) Cu(1) N(2) 101.1(1) . . . no O(2) Cu(1) N(3) 106.0(1) . . . no O(2) Cu(1) N(4) 174.5(1) . . . no N(1) Cu(1) N(2) 124.7(2) . . . yes N(1) Cu(1) N(3) 113.3(1) . . . yes N(1) Cu(1) N(4) 79.6(1) . . . yes N(2) Cu(1) N(3) 111.5(1) . . . yes N(2) Cu(1) N(4) 78.6(2) . . . yes N(3) Cu(1) N(4) 79.1(1) . . . yes O(2) Fe(1) N(5) 109.0(1) . . . yes O(2) Fe(1) N(6) 105.1(1) . . . yes O(2) Fe(1) N(7) 104.0(1) . . . yes O(2) Fe(1) N(8) 108.0(1) . . . yes N(5) Fe(1) N(6) 85.6(1) . . . yes N(5) Fe(1) N(7) 147.0(1) . . . yes N(5) Fe(1) N(8) 84.7(1) . . . yes N(6) Fe(1) N(7) 85.5(1) . . . yes N(6) Fe(1) N(8) 146.8(1) . . . yes N(7) Fe(1) N(8) 85.6(1) . . . yes Cu(1) O(2) Fe(1) 172.8(2) . . . yes Cu(1) N(1) C(1) 116.9(3) . . . yes Cu(1) N(1) C(5) 123.9(3) . . . yes C(1) N(1) C(5) 117.7(4) . . . yes Cu(1) N(2) C(8) 113.7(3) . . . yes Cu(1) N(2) C(12) 127.0(3) . . . yes C(8) N(2) C(12) 119.3(4) . . . yes Cu(1) N(3) C(15) 113.0(3) . . . yes Cu(1) N(3) C(19) 127.8(3) . . . yes C(15) N(3) C(19) 119.0(4) . . . yes Cu(1) N(4) C(6) 108.4(3) . . . yes Cu(1) N(4) C(13) 106.1(3) . . . yes Cu(1) N(4) C(20) 107.7(3) . . . yes C(6) N(4) C(13) 110.4(4) . . . yes C(6) N(4) C(20) 111.5(4) . . . yes C(13) N(4) C(20) 112.5(4) . . . yes Fe(1) N(5) C(29) 127.0(3) . . . yes Fe(1) N(5) C(32) 125.6(3) . . . yes C(29) N(5) C(32) 106.2(4) . . . yes Fe(1) N(6) C(34) 126.2(3) . . . yes Fe(1) N(6) C(37) 125.2(3) . . . yes C(34) N(6) C(37) 106.6(4) . . . yes Fe(1) N(7) C(39) 125.9(3) . . . yes Fe(1) N(7) C(42) 126.3(3) . . . yes C(39) N(7) C(42) 106.0(4) . . . yes Fe(1) N(8) C(44) 125.9(3) . . . yes Fe(1) N(8) C(47) 127.1(3) . . . yes C(44) N(8) C(47) 105.9(4) . . . yes C(7) N(9) C(22) 130.0(4) . . . yes C(7) N(9) H(1) 115.0 . . . no C(22) N(9) H(1) 115.0 . . . no N(1) C(1) C(2) 123.2(4) . . . yes N(1) C(1) C(6) 112.5(4) . . . yes C(2) C(1) C(6) 124.3(4) . . . yes C(1) C(2) C(3) 118.8(4) . . . yes C(1) C(2) H(2) 120.6 . . . no C(3) C(2) H(2) 120.6 . . . no C(2) C(3) C(4) 119.0(4) . . . yes C(2) C(3) H(3) 120.5 . . . no C(4) C(3) H(3) 120.5 . . . no C(3) C(4) C(5) 118.3(4) . . . yes C(3) C(4) C(7) 119.0(4) . . . yes C(5) C(4) C(7) 122.6(4) . . . yes N(1) C(5) C(4) 122.8(4) . . . yes N(1) C(5) H(4) 118.6 . . . no C(4) C(5) H(4) 118.6 . . . no N(4) C(6) C(1) 109.4(4) . . . yes N(4) C(6) H(5) 109.5 . . . no N(4) C(6) H(6) 109.5 . . . no C(1) C(6) H(5) 109.5 . . . no C(1) C(6) H(6) 109.5 . . . no H(5) C(6) H(6) 109.5 . . . no O(1) C(7) N(9) 123.9(4) . . . yes O(1) C(7) C(4) 121.4(4) . . . yes N(9) C(7) C(4) 114.7(4) . . . yes N(2) C(8) C(9) 121.7(5) . . . yes N(2) C(8) C(13) 115.5(4) . . . yes C(9) C(8) C(13) 122.8(5) . . . yes C(8) C(9) C(10) 118.5(5) . . . yes C(8) C(9) H(7) 120.7 . . . no C(10) C(9) H(7) 120.7 . . . no C(9) C(10) C(11) 120.7(5) . . . yes C(9) C(10) H(8) 119.6 . . . no C(11) C(10) H(8) 119.6 . . . no C(10) C(11) C(12) 117.6(5) . . . yes C(10) C(11) C(14) 121.3(5) . . . yes C(12) C(11) C(14) 121.0(5) . . . yes N(2) C(12) C(11) 122.0(5) . . . yes N(2) C(12) H(9) 119.0 . . . no C(11) C(12) H(9) 119.0 . . . no N(4) C(13) C(8) 109.5(4) . . . yes N(4) C(13) H(10) 109.5 . . . no N(4) C(13) H(11) 109.5 . . . no C(8) C(13) H(10) 109.5 . . . no C(8) C(13) H(11) 109.5 . . . no H(10) C(13) H(11) 109.5 . . . no C(11) C(14) H(12) 109.5 . . . no C(11) C(14) H(13) 109.5 . . . no C(11) C(14) H(14) 109.5 . . . no H(12) C(14) H(13) 109.5 . . . no H(12) C(14) H(14) 109.4 . . . no H(13) C(14) H(14) 109.5 . . . no N(3) C(15) C(16) 122.1(5) . . . yes N(3) C(15) C(20) 115.3(4) . . . yes C(16) C(15) C(20) 122.6(4) . . . yes C(15) C(16) C(17) 117.9(5) . . . yes C(15) C(16) H(15) 121.0 . . . no C(17) C(16) H(15) 121.0 . . . no C(16) C(17) C(18) 121.5(5) . . . yes C(16) C(17) H(16) 119.3 . . . no C(18) C(17) H(16) 119.2 . . . no C(17) C(18) C(19) 116.4(5) . . . yes C(17) C(18) C(21) 121.8(5) . . . yes C(19) C(18) C(21) 121.7(5) . . . yes N(3) C(19) C(18) 123.0(4) . . . yes N(3) C(19) H(17) 118.5 . . . no C(18) C(19) H(17) 118.5 . . . no N(4) C(20) C(15) 110.5(4) . . . yes N(4) C(20) H(18) 109.2 . . . no N(4) C(20) H(19) 109.2 . . . no C(15) C(20) H(18) 109.2 . . . no C(15) C(20) H(19) 109.2 . . . no H(18) C(20) H(19) 109.5 . . . no C(18) C(21) H(20) 109.5 . . . no C(18) C(21) H(21) 109.5 . . . no C(18) C(21) H(22) 109.5 . . . no H(20) C(21) H(21) 109.5 . . . no H(20) C(21) H(22) 109.5 . . . no H(21) C(21) H(22) 109.5 . . . no N(9) C(22) C(23) 122.3(4) . . . yes N(9) C(22) C(27) 116.6(4) . . . yes C(23) C(22) C(27) 121.1(4) . . . yes C(22) C(23) C(24) 118.6(4) . . . yes C(22) C(23) H(23) 120.7 . . . no C(24) C(23) H(23) 120.7 . . . no C(23) C(24) C(25) 121.0(5) . . . yes C(23) C(24) H(24) 119.5 . . . no C(25) C(24) H(24) 119.5 . . . no C(24) C(25) C(26) 119.6(5) . . . yes C(24) C(25) H(25) 120.2 . . . no C(26) C(25) H(25) 120.2 . . . no C(25) C(26) C(27) 121.1(5) . . . yes C(25) C(26) H(26) 119.5 . . . no C(27) C(26) H(26) 119.4 . . . no C(22) C(27) C(26) 118.6(4) . . . yes C(22) C(27) C(28) 118.9(4) . . . yes C(26) C(27) C(28) 122.5(4) . . . yes C(27) C(28) C(29) 118.4(4) . . . yes C(27) C(28) C(47) 116.5(4) . . . yes C(29) C(28) C(47) 125.1(4) . . . yes N(5) C(29) C(28) 125.4(4) . . . yes N(5) C(29) C(30) 109.1(4) . . . yes C(28) C(29) C(30) 125.5(4) . . . yes C(29) C(30) C(31) 108.3(4) . . . yes C(29) C(30) H(27) 125.9 . . . no C(31) C(30) H(27) 125.9 . . . no C(30) C(31) C(32) 107.4(4) . . . yes C(30) C(31) H(28) 126.3 . . . no C(32) C(31) H(28) 126.3 . . . no N(5) C(32) C(31) 109.0(4) . . . yes N(5) C(32) C(33) 126.1(4) . . . yes C(31) C(32) C(33) 124.8(4) . . . yes C(32) C(33) C(34) 125.0(4) . . . yes C(32) C(33) C(48) 118.5(4) . . . yes C(34) C(33) C(48) 116.6(4) . . . yes N(6) C(34) C(33) 125.9(4) . . . yes N(6) C(34) C(35) 108.7(4) . . . yes C(33) C(34) C(35) 125.4(4) . . . yes C(34) C(35) C(36) 108.3(4) . . . yes C(34) C(35) H(29) 125.9 . . . no C(36) C(35) H(29) 125.9 . . . no C(35) C(36) C(37) 107.1(4) . . . yes C(35) C(36) H(30) 126.4 . . . no C(37) C(36) H(30) 126.4 . . . no N(6) C(37) C(36) 109.3(4) . . . yes N(6) C(37) C(38) 126.5(4) . . . yes C(36) C(37) C(38) 124.1(4) . . . yes C(37) C(38) C(39) 123.6(4) . . . yes C(37) C(38) C(57) 118.9(4) . . . yes C(39) C(38) C(57) 117.5(4) . . . yes N(7) C(39) C(38) 126.2(4) . . . yes N(7) C(39) C(40) 109.1(4) . . . yes C(38) C(39) C(40) 124.6(4) . . . yes C(39) C(40) C(41) 107.8(4) . . . yes C(39) C(40) H(31) 126.1 . . . no C(41) C(40) H(31) 126.1 . . . no C(40) C(41) C(42) 107.9(4) . . . yes C(40) C(41) H(32) 126.1 . . . no C(42) C(41) H(32) 126.1 . . . no N(7) C(42) C(41) 109.2(4) . . . yes N(7) C(42) C(43) 125.6(4) . . . yes C(41) C(42) C(43) 125.1(4) . . . yes C(42) C(43) C(44) 124.8(4) . . . yes C(42) C(43) C(66) 117.3(4) . . . yes C(44) C(43) C(66) 117.8(4) . . . yes N(8) C(44) C(43) 126.0(4) . . . yes N(8) C(44) C(45) 109.7(4) . . . yes C(43) C(44) C(45) 124.3(4) . . . yes C(44) C(45) C(46) 107.2(4) . . . yes C(44) C(45) H(33) 126.4 . . . no C(46) C(45) H(33) 126.4 . . . no C(45) C(46) C(47) 107.7(4) . . . yes C(45) C(46) H(34) 126.2 . . . no C(47) C(46) H(34) 126.1 . . . no N(8) C(47) C(28) 125.3(4) . . . yes N(8) C(47) C(46) 109.6(4) . . . yes C(28) C(47) C(46) 125.0(4) . . . yes C(33) C(48) C(49) 118.9(4) . . . yes C(33) C(48) C(53) 119.9(4) . . . yes C(49) C(48) C(53) 121.1(5) . . . yes C(48) C(49) C(50) 118.3(5) . . . yes C(48) C(49) C(54) 122.1(5) . . . yes C(50) C(49) C(54) 119.5(5) . . . yes C(49) C(50) C(51) 122.3(5) . . . yes C(49) C(50) H(35) 118.9 . . . no C(51) C(50) H(35) 118.9 . . . no C(50) C(51) C(52) 117.9(5) . . . yes C(50) C(51) C(55) 119.9(6) . . . yes C(52) C(51) C(55) 122.1(5) . . . yes C(51) C(52) C(53) 121.8(5) . . . yes C(51) C(52) H(36) 119.1 . . . no C(53) C(52) H(36) 119.1 . . . no C(48) C(53) C(52) 118.4(5) . . . yes C(48) C(53) C(56) 122.8(5) . . . yes C(52) C(53) C(56) 118.7(5) . . . yes C(49) C(54) H(37) 109.5 . . . no C(49) C(54) H(38) 109.5 . . . no C(49) C(54) H(39) 109.5 . . . no H(37) C(54) H(38) 109.5 . . . no H(37) C(54) H(39) 109.4 . . . no H(38) C(54) H(39) 109.5 . . . no C(51) C(55) H(40) 109.5 . . . no C(51) C(55) H(41) 109.5 . . . no C(51) C(55) H(42) 109.5 . . . no H(40) C(55) H(41) 109.5 . . . no H(40) C(55) H(42) 109.5 . . . no H(41) C(55) H(42) 109.5 . . . no C(53) C(56) H(43) 109.5 . . . no C(53) C(56) H(44) 109.5 . . . no C(53) C(56) H(45) 109.5 . . . no H(43) C(56) H(44) 109.5 . . . no H(43) C(56) H(45) 109.5 . . . no H(44) C(56) H(45) 109.5 . . . no C(38) C(57) C(58) 119.7(4) . . . yes C(38) C(57) C(62) 120.9(4) . . . yes C(58) C(57) C(62) 119.2(4) . . . yes C(57) C(58) C(59) 119.1(5) . . . yes C(57) C(58) C(63) 119.9(5) . . . yes C(59) C(58) C(63) 121.1(5) . . . yes C(58) C(59) C(60) 122.5(5) . . . yes C(58) C(59) H(46) 118.7 . . . no C(60) C(59) H(46) 118.7 . . . no C(59) C(60) C(61) 118.2(5) . . . yes C(59) C(60) C(64) 121.3(5) . . . yes C(61) C(60) C(64) 120.5(5) . . . yes C(60) C(61) C(62) 121.5(4) . . . yes C(60) C(61) H(47) 119.3 . . . no C(62) C(61) H(47) 119.2 . . . no C(57) C(62) C(61) 119.4(4) . . . yes C(57) C(62) C(65) 121.6(4) . . . yes C(61) C(62) C(65) 119.0(4) . . . yes C(58) C(63) H(48) 109.5 . . . no C(58) C(63) H(49) 109.5 . . . no C(58) C(63) H(50) 109.5 . . . no H(48) C(63) H(49) 109.5 . . . no H(48) C(63) H(50) 109.5 . . . no H(49) C(63) H(50) 109.5 . . . no C(60) C(64) H(51) 109.5 . . . no C(60) C(64) H(52) 109.5 . . . no C(60) C(64) H(53) 109.5 . . . no H(51) C(64) H(52) 109.5 . . . no H(51) C(64) H(53) 109.5 . . . no H(52) C(64) H(53) 109.5 . . . no C(62) C(65) H(54) 109.5 . . . no C(62) C(65) H(55) 109.5 . . . no C(62) C(65) H(56) 109.5 . . . no H(54) C(65) H(55) 109.5 . . . no H(54) C(65) H(56) 109.5 . . . no H(55) C(65) H(56) 109.5 . . . no C(43) C(66) C(67) 119.7(4) . . . yes C(43) C(66) C(71) 120.7(4) . . . yes C(67) C(66) C(71) 119.6(4) . . . yes C(66) C(67) C(68) 119.2(5) . . . yes C(66) C(67) C(72) 120.6(4) . . . yes C(68) C(67) C(72) 120.2(5) . . . yes C(67) C(68) C(69) 122.2(5) . . . yes C(67) C(68) H(57) 118.9 . . . no C(69) C(68) H(57) 118.9 . . . no C(68) C(69) C(70) 117.7(5) . . . yes C(68) C(69) C(73) 120.6(5) . . . yes C(70) C(69) C(73) 121.7(5) . . . yes C(69) C(70) C(71) 121.9(5) . . . yes C(69) C(70) H(58) 119.0 . . . no C(71) C(70) H(58) 119.0 . . . no C(66) C(71) C(70) 119.3(5) . . . yes C(66) C(71) C(74) 121.5(4) . . . yes C(70) C(71) C(74) 119.2(4) . . . yes C(67) C(72) H(59) 109.5 . . . no C(67) C(72) H(60) 109.5 . . . no C(67) C(72) H(61) 109.5 . . . no H(59) C(72) H(60) 109.5 . . . no H(59) C(72) H(61) 109.5 . . . no H(60) C(72) H(61) 109.5 . . . no C(69) C(73) H(62) 109.5 . . . no C(69) C(73) H(63) 109.5 . . . no C(69) C(73) H(64) 109.5 . . . no H(62) C(73) H(63) 109.5 . . . no H(62) C(73) H(64) 109.5 . . . no H(63) C(73) H(64) 109.5 . . . no C(71) C(74) H(65) 109.5 . . . no C(71) C(74) H(66) 109.5 . . . no C(71) C(74) H(67) 109.5 . . . no H(65) C(74) H(66) 109.5 . . . no H(65) C(74) H(67) 109.5 . . . no H(66) C(74) H(67) 109.5 . . . no C(76) C(75) C(80) 114.2(5) . . . yes C(76) C(75) B(1) 122.9(5) . . . yes C(80) C(75) B(1) 122.9(5) . . . yes C(75) C(76) C(77) 123.2(5) . . . yes C(75) C(76) H(68) 118.4 . . . no C(77) C(76) H(68) 118.4 . . . no C(76) C(77) C(78) 120.7(6) . . . yes C(76) C(77) H(69) 119.7 . . . no C(78) C(77) H(69) 119.7 . . . no C(77) C(78) C(79) 118.9(5) . . . yes C(77) C(78) H(70) 120.6 . . . no C(79) C(78) H(70) 120.6 . . . no C(78) C(79) C(80) 120.4(6) . . . yes C(78) C(79) H(71) 119.8 . . . no C(80) C(79) H(71) 119.8 . . . no C(75) C(80) C(79) 122.5(6) . . . yes C(75) C(80) H(72) 118.7 . . . no C(79) C(80) H(72) 118.7 . . . no C(82) C(81) C(86) 114.0(5) . . . yes C(82) C(81) B(1) 121.6(5) . . . yes C(86) C(81) B(1) 124.3(5) . . . yes C(81) C(82) C(83) 123.0(5) . . . yes C(81) C(82) H(73) 118.5 . . . no C(83) C(82) H(73) 118.5 . . . no C(82) C(83) C(84) 119.3(5) . . . yes C(82) C(83) H(74) 120.4 . . . no C(84) C(83) H(74) 120.4 . . . no C(83) C(84) C(85) 119.8(5) . . . yes C(83) C(84) H(75) 120.1 . . . no C(85) C(84) H(75) 120.1 . . . no C(84) C(85) C(86) 119.3(5) . . . yes C(84) C(85) H(76) 120.3 . . . no C(86) C(85) H(76) 120.3 . . . no C(81) C(86) C(85) 124.5(5) . . . yes C(81) C(86) H(77) 117.8 . . . no C(85) C(86) H(77) 117.8 . . . no C(88) C(87) C(92) 114.8(5) . . . yes C(88) C(87) B(1) 120.6(5) . . . yes C(92) C(87) B(1) 124.2(5) . . . yes C(87) C(88) C(89) 121.6(5) . . . yes C(87) C(88) H(78) 119.2 . . . no C(89) C(88) H(78) 119.2 . . . no C(88) C(89) C(90) 120.7(6) . . . yes C(88) C(89) H(79) 119.7 . . . no C(90) C(89) H(79) 119.6 . . . no C(89) C(90) C(91) 119.3(6) . . . yes C(89) C(90) H(80) 120.4 . . . no C(91) C(90) H(80) 120.3 . . . no C(90) C(91) C(92) 119.7(6) . . . yes C(90) C(91) H(81) 120.2 . . . no C(92) C(91) H(81) 120.2 . . . no C(87) C(92) C(91) 123.9(6) . . . yes C(87) C(92) H(82) 118.1 . . . no C(91) C(92) H(82) 118.1 . . . no C(94) C(93) C(98) 115.1(5) . . . yes C(94) C(93) B(1) 122.5(5) . . . yes C(98) C(93) B(1) 122.2(5) . . . yes C(93) C(94) C(95) 122.5(6) . . . yes C(93) C(94) H(83) 118.8 . . . no C(95) C(94) H(83) 118.8 . . . no C(94) C(95) C(96) 119.6(6) . . . yes C(94) C(95) H(84) 120.2 . . . no C(96) C(95) H(84) 120.2 . . . no C(95) C(96) C(97) 119.8(6) . . . yes C(95) C(96) H(85) 120.1 . . . no C(97) C(96) H(85) 120.1 . . . no C(96) C(97) C(98) 119.7(6) . . . yes C(96) C(97) H(86) 120.2 . . . no C(98) C(97) H(86) 120.2 . . . no C(93) C(98) C(97) 123.3(6) . . . yes C(93) C(98) H(87) 118.3 . . . no C(97) C(98) H(87) 118.3 . . . no C(100) C(99) H(88) 109.5 . . . no C(100) C(99) H(89) 109.5 . . . no C(100) C(99) H(90) 109.5 . . . no H(88) C(99) H(89) 109.4 . . . no H(88) C(99) H(90) 109.4 . . . no H(89) C(99) H(90) 109.4 . . . no O(3) C(100) C(99) 120.7(6) . . . yes O(3) C(100) C(101) 122.2(7) . . . yes C(99) C(100) C(101) 117.1(6) . . . yes C(100) C(101) H(91) 109.5 . . . no C(100) C(101) H(92) 109.5 . . . no C(100) C(101) H(93) 109.5 . . . no H(91) C(101) H(92) 109.4 . . . no H(91) C(101) H(93) 109.4 . . . no H(92) C(101) H(93) 109.4 . . . no C(103) C(102) H(94) 109.5 . . . no C(103) C(102) H(95) 109.5 . . . no C(103) C(102) H(96) 109.5 . . . no H(94) C(102) H(95) 109.5 . . . no H(94) C(102) H(96) 109.4 . . . no H(95) C(102) H(96) 109.4 . . . no O(4) C(103) C(102) 122.7(8) . . . yes O(4) C(103) C(104) 119.9(8) . . . yes C(102) C(103) C(104) 117.5(7) . . . yes C(103) C(104) H(97) 109.5 . . . no C(103) C(104) H(98) 109.5 . . . no C(103) C(104) H(99) 109.5 . . . no H(97) C(104) H(98) 109.5 . . . no H(97) C(104) H(99) 109.4 . . . no H(98) C(104) H(99) 109.4 . . . no C(106) C(105) H(100) 109.6 . . . no C(106) C(105) H(101) 109.6 . . . no C(106) C(105) H(102) 109.3 . . . no H(100) C(105) H(101) 109.7 . . . no H(100) C(105) H(102) 109.4 . . . no H(101) C(105) H(102) 109.3 . . . no O(5) C(106) C(105) 121(1) . . . yes O(5) C(106) C(107) 115(1) . . . yes C(105) C(106) C(107) 122(1) . . . yes C(106) C(107) H(103) 109.6 . . . no C(106) C(107) H(104) 109.5 . . . no C(106) C(107) H(105) 109.5 . . . no H(103) C(107) H(104) 109.5 . . . no H(103) C(107) H(105) 109.5 . . . no H(104) C(107) H(105) 109.3 . . . no C(75) B(1) C(81) 108.9(4) . . . yes C(75) B(1) C(87) 113.0(4) . . . yes C(75) B(1) C(93) 108.6(4) . . . yes C(81) B(1) C(87) 107.8(4) . . . yes C(81) B(1) C(93) 112.3(4) . . . yes C(87) B(1) C(93) 106.2(4) . . . yes #-------------------------------------------------------------------end