# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_gklger22 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C96 H60 B2 Cl16 Cu2 F8 Fe2 N8 P4' _chemical_formula_weight 2429.00 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.7221(11) _cell_length_b 12.1397(7) _cell_length_c 31.1265(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.415(6) _cell_angle_gamma 90.00 _cell_volume 5185.0(6) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 3376 _cell_measurement_theta_min 3.2558 _cell_measurement_theta_max 32.7133 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.556 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2432 _exptl_absorpt_coefficient_mu 1.217 _exptl_absorpt_correction_T_min 0.7269 _exptl_absorpt_correction_T_max 0.8107 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION XCALIBUR-S' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38307 _diffrn_reflns_av_R_equivalents 0.1731 _diffrn_reflns_av_unetI/netI 0.3211 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 3.36 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9117 _reflns_number_gt 2966 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The DCM molecules were treated with restraints DFIX. One of the DCM molecule were refined isotropically. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9117 _refine_ls_number_parameters 607 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.2007 _refine_ls_R_factor_gt 0.0788 _refine_ls_wR_factor_ref 0.2065 _refine_ls_wR_factor_gt 0.1808 _refine_ls_goodness_of_fit_ref 0.790 _refine_ls_restrained_S_all 0.791 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Cu1 Cu 0.05708(9) 0.16628(8) 0.13513(3) 0.0322(3) Uani 1 1 d . . . Fe1 Fe 0.10037(11) 0.29486(10) 0.25269(4) 0.0328(4) Uani 1 1 d . . . B1 B 0.8896(12) 0.8412(12) 0.0368(4) 0.055(4) Uani 1 1 d . . . F1 F 0.9221(6) 0.9259(5) 0.05895(18) 0.102(3) Uani 1 1 d . . . F2 F 0.8188(10) 0.7892(13) 0.0524(4) 0.224(7) Uani 1 1 d . . . F3 F 0.8971(6) 0.8487(5) -0.0043(2) 0.099(3) Uani 1 1 d . . . F4 F 0.9542(14) 0.7618(10) 0.0476(4) 0.240(8) Uani 1 1 d . . . P1 P -0.0027(2) 0.08865(19) 0.19513(7) 0.0317(6) Uani 1 1 d . . . P2 P 0.14869(19) 0.31718(19) 0.14753(7) 0.0313(6) Uani 1 1 d . . . N1 N 0.1254(6) 0.0511(6) 0.0993(2) 0.039(2) Uani 1 1 d . . . N2 N -0.0524(6) 0.1914(6) 0.0921(2) 0.037(2) Uani 1 1 d . . . N3 N -0.3316(8) 0.3333(9) 0.0842(3) 0.084(4) Uani 1 1 d . . . N4 N 0.3828(8) -0.0869(7) 0.1144(3) 0.075(3) Uani 1 1 d . . . C1 C 0.1529(7) -0.0091(8) 0.0743(3) 0.035(3) Uani 1 1 d . . . C2 C 0.1895(7) -0.0808(7) 0.0418(3) 0.034(2) Uani 1 1 d . . . C3 C -0.1051(8) 0.1817(7) 0.0644(3) 0.035(2) Uani 1 1 d . . . C4 C -0.1676(7) 0.1654(7) 0.0273(3) 0.030(2) Uani 1 1 d . . . C5 C -0.2613(8) 0.2120(8) 0.0237(3) 0.044(3) Uani 1 1 d . . . C6 C -0.2992(9) 0.2815(9) 0.0580(3) 0.056(3) Uani 1 1 d . . . C7 C -0.3178(8) 0.1950(7) -0.0125(3) 0.045(3) Uani 1 1 d . . . H7 H -0.3803 0.2282 -0.0150 0.054 Uiso 1 1 calc R . . C8 C 0.2823(8) -0.1283(7) 0.0457(3) 0.042(3) Uani 1 1 d . . . C9 C 0.3400(9) -0.1062(8) 0.0831(4) 0.056(3) Uani 1 1 d . . . C10 C 0.1324(7) -0.1015(6) 0.0054(2) 0.029(2) Uani 1 1 d . . . H10 H 0.0687 -0.0711 0.0033 0.035 Uiso 1 1 calc R . . C11 C 0.0578(7) 0.1360(6) 0.2431(2) 0.027(2) Uani 1 1 d . . . C12 C 0.0160(8) 0.1768(7) 0.2825(3) 0.038(2) Uani 1 1 d . . . H12 H -0.0515 0.1808 0.2889 0.046 Uiso 1 1 calc R . . C13 C 0.0922(8) 0.2091(7) 0.3095(3) 0.037(3) Uani 1 1 d . . . H13 H 0.0848 0.2395 0.3374 0.044 Uiso 1 1 calc R . . C14 C 0.1818(9) 0.1899(7) 0.2892(3) 0.050(3) Uani 1 1 d . . . H14 H 0.2445 0.2050 0.3009 0.060 Uiso 1 1 calc R . . C15 C 0.1616(8) 0.1437(7) 0.2479(3) 0.036(3) Uani 1 1 d . . . H15 H 0.2086 0.1219 0.2273 0.043 Uiso 1 1 calc R . . C16 C 0.1230(7) 0.3839(6) 0.1976(2) 0.023(2) Uani 1 1 d . . . C17 C 0.0250(8) 0.4008(6) 0.2131(3) 0.033(2) Uani 1 1 d . . . H17 H -0.0340 0.3862 0.1980 0.040 Uiso 1 1 calc R . . C18 C 0.0344(8) 0.4435(7) 0.2556(3) 0.041(3) Uani 1 1 d . . . H18 H -0.0182 0.4612 0.2741 0.049 Uiso 1 1 calc R . . C19 C 0.1317(8) 0.4549(7) 0.2656(3) 0.040(3) Uani 1 1 d . . . H19 H 0.1568 0.4838 0.2918 0.048 Uiso 1 1 calc R . . C20 C 0.1878(8) 0.4174(7) 0.2313(3) 0.040(3) Uani 1 1 d . . . H20 H 0.2569 0.4147 0.2305 0.048 Uiso 1 1 calc R . . C21 C -0.1298(7) 0.1184(8) 0.2064(3) 0.039(3) Uani 1 1 d . . . C22 C -0.1721(8) 0.2095(9) 0.1882(3) 0.047(3) Uani 1 1 d . . . H22 H -0.1359 0.2542 0.1690 0.056 Uiso 1 1 calc R . . C23 C -0.2658(10) 0.2362(12) 0.1976(4) 0.077(4) Uani 1 1 d . . . H23 H -0.2944 0.2990 0.1844 0.092 Uiso 1 1 calc R . . C24 C -0.3179(10) 0.1775(16) 0.2246(4) 0.110(6) Uani 1 1 d . . . H24 H -0.3828 0.1989 0.2310 0.133 Uiso 1 1 calc R . . C25 C -0.2773(11) 0.0829(15) 0.2439(4) 0.109(6) Uani 1 1 d . . . H25 H -0.3148 0.0392 0.2630 0.131 Uiso 1 1 calc R . . C26 C -0.1838(9) 0.0549(11) 0.2348(3) 0.068(4) Uani 1 1 d . . . H26 H -0.1553 -0.0081 0.2480 0.081 Uiso 1 1 calc R . . C27 C 0.0067(7) -0.0612(7) 0.1981(3) 0.036(2) Uani 1 1 d . . . C28 C -0.0208(8) -0.1208(7) 0.1619(3) 0.044(3) Uani 1 1 d . . . H28 H -0.0446 -0.0840 0.1370 0.053 Uiso 1 1 calc R . . C29 C -0.0132(8) -0.2333(8) 0.1625(3) 0.050(3) Uani 1 1 d . . . H29 H -0.0342 -0.2746 0.1382 0.060 Uiso 1 1 calc R . . C30 C 0.0242(8) -0.2871(8) 0.1976(3) 0.046(3) Uani 1 1 d . . . H30 H 0.0304 -0.3651 0.1976 0.055 Uiso 1 1 calc R . . C31 C 0.0526(8) -0.2270(8) 0.2329(3) 0.047(3) Uani 1 1 d . . . H31 H 0.0793 -0.2636 0.2573 0.056 Uiso 1 1 calc R . . C32 C 0.0432(7) -0.1167(8) 0.2334(3) 0.041(3) Uani 1 1 d . . . H32 H 0.0620 -0.0766 0.2583 0.049 Uiso 1 1 calc R . . C33 C 0.2800(7) 0.2989(7) 0.1491(2) 0.032(2) Uani 1 1 d . . . C34 C 0.3183(7) 0.1917(8) 0.1483(2) 0.039(3) Uani 1 1 d . . . H34 H 0.2754 0.1303 0.1488 0.047 Uiso 1 1 calc R . . C35 C 0.4179(8) 0.1744(10) 0.1469(3) 0.048(3) Uani 1 1 d . . . H35 H 0.4431 0.1016 0.1465 0.057 Uiso 1 1 calc R . . C36 C 0.4797(8) 0.2624(11) 0.1462(3) 0.058(3) Uani 1 1 d . . . H36 H 0.5480 0.2499 0.1448 0.069 Uiso 1 1 calc R . . C37 C 0.4447(10) 0.3706(9) 0.1474(3) 0.058(3) Uani 1 1 d . . . H37 H 0.4884 0.4313 0.1472 0.070 Uiso 1 1 calc R . . C38 C 0.3442(8) 0.3874(8) 0.1487(3) 0.042(3) Uani 1 1 d . . . H38 H 0.3193 0.4604 0.1494 0.050 Uiso 1 1 calc R . . C39 C 0.1349(7) 0.4226(7) 0.1058(3) 0.036(2) Uani 1 1 d . . . C40 C 0.1360(8) 0.5354(8) 0.1144(3) 0.047(3) Uani 1 1 d . . . H40 H 0.1444 0.5616 0.1429 0.057 Uiso 1 1 calc R . . C41 C 0.1249(9) 0.6075(8) 0.0812(3) 0.061(3) Uani 1 1 d . . . H41 H 0.1257 0.6842 0.0872 0.073 Uiso 1 1 calc R . . C42 C 0.1126(9) 0.5736(10) 0.0392(3) 0.065(4) Uani 1 1 d . . . H42 H 0.1030 0.6259 0.0169 0.077 Uiso 1 1 calc R . . C43 C 0.1144(8) 0.4602(9) 0.0301(3) 0.056(3) Uani 1 1 d . . . H43 H 0.1084 0.4340 0.0014 0.067 Uiso 1 1 calc R . . C44 C 0.1252(8) 0.3884(8) 0.0640(3) 0.043(3) Uani 1 1 d . . . H44 H 0.1260 0.3115 0.0582 0.052 Uiso 1 1 calc R . . C111 C 0.7702(7) 0.5678(10) 0.1049(3) 0.088(4) Uani 1 1 d D . . C222 C 0.7171(10) 0.9511(14) 0.1288(6) 0.201(11) Uani 1 1 d D . . C333 C 0.6311(16) 0.7427(12) 0.9711(7) 0.207(12) Uani 1 1 d D . . Cl1 Cl 0.7068(6) 0.5554(5) 0.15160(17) 0.221(3) Uani 1 1 d D . . Cl2 Cl 0.8756(3) 0.4888(3) 0.10670(16) 0.1389(19) Uani 1 1 d D . . Cl3 Cl 0.6397(6) 1.0299(5) 0.1011(3) 0.229(4) Uani 1 1 d D . . Cl4 Cl 0.6670(6) 0.8500(4) 0.1574(2) 0.231(3) Uani 1 1 d D . . Cl5 Cl 0.5713(5) 0.8624(7) 0.97656(19) 0.214(3) Uani 1 1 d D . . Cl6 Cl 0.5754(7) 0.6544(9) 1.0052(5) 0.427(9) Uani 1 1 d D . . Cl66 Cl 0.617(3) 0.459(4) 0.0123(13) 1.05(3) Uiso 1 1 d . . . Cl55 Cl 0.5307(17) 0.3762(18) -0.0800(7) 0.612(12) Uiso 1 1 d . . . C444 C 0.6426(18) 0.4822(19) -0.0479(7) 0.197(9) Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0350(8) 0.0284(6) 0.0329(6) -0.0001(5) -0.0047(5) -0.0025(6) Fe1 0.0382(10) 0.0259(7) 0.0342(7) -0.0022(6) -0.0061(6) -0.0005(7) B1 0.063(11) 0.049(9) 0.053(9) 0.004(7) 0.007(8) -0.029(9) F1 0.183(9) 0.073(5) 0.050(4) -0.009(3) -0.018(4) -0.034(5) F2 0.164(13) 0.328(18) 0.181(10) -0.078(10) 0.094(9) -0.159(14) F3 0.179(9) 0.065(5) 0.054(4) -0.004(3) -0.016(4) -0.046(5) F4 0.36(2) 0.143(10) 0.217(12) 0.026(8) -0.038(13) 0.110(13) P1 0.0306(18) 0.0277(14) 0.0367(14) 0.0025(11) -0.0042(12) -0.0023(13) P2 0.0311(17) 0.0279(15) 0.0349(13) 0.0007(11) -0.0026(11) 0.0000(13) N1 0.034(6) 0.043(5) 0.038(5) -0.007(4) -0.009(4) -0.002(4) N2 0.037(6) 0.034(5) 0.040(5) -0.011(4) -0.006(4) 0.002(4) N3 0.074(9) 0.103(9) 0.076(7) -0.048(6) 0.016(6) 0.003(7) N4 0.095(9) 0.057(6) 0.073(7) -0.002(5) -0.042(6) 0.020(6) C1 0.042(7) 0.038(6) 0.024(5) 0.001(5) -0.012(5) -0.003(5) C2 0.037(7) 0.042(6) 0.022(5) -0.001(4) -0.002(5) 0.008(5) C3 0.044(7) 0.020(5) 0.040(6) 0.001(4) 0.009(5) -0.007(5) C4 0.029(6) 0.030(5) 0.032(5) -0.005(4) -0.008(5) -0.012(5) C5 0.045(8) 0.038(6) 0.049(6) -0.009(5) -0.003(6) 0.011(6) C6 0.049(9) 0.065(8) 0.054(7) -0.016(6) -0.007(6) -0.008(7) C7 0.039(7) 0.045(6) 0.049(6) -0.020(5) -0.018(5) 0.006(5) C8 0.054(8) 0.037(6) 0.035(6) 0.001(4) -0.024(6) 0.007(6) C9 0.060(9) 0.037(7) 0.071(8) 0.001(6) -0.007(7) 0.015(6) C10 0.038(7) 0.025(5) 0.025(5) 0.007(4) -0.010(5) 0.008(5) C11 0.034(7) 0.014(5) 0.032(5) 0.002(4) -0.003(5) -0.005(4) C12 0.041(7) 0.030(6) 0.043(6) -0.008(4) -0.001(5) 0.001(5) C13 0.047(8) 0.037(6) 0.027(5) -0.009(4) -0.002(5) -0.009(6) C14 0.071(9) 0.025(6) 0.052(6) 0.000(5) -0.034(6) 0.010(6) C15 0.037(7) 0.026(6) 0.045(6) 0.009(4) -0.008(5) -0.002(5) C16 0.022(6) 0.020(5) 0.025(5) 0.004(4) -0.002(4) -0.001(4) C17 0.040(8) 0.019(5) 0.041(6) 0.004(4) -0.004(5) -0.003(5) C18 0.047(8) 0.016(5) 0.060(7) 0.007(5) 0.005(6) 0.002(5) C19 0.044(8) 0.038(6) 0.038(6) -0.001(5) -0.004(5) 0.001(6) C20 0.036(7) 0.027(5) 0.056(6) -0.002(5) -0.007(6) 0.004(5) C21 0.029(7) 0.049(7) 0.038(6) -0.003(5) -0.003(5) -0.013(6) C22 0.037(8) 0.063(7) 0.041(6) -0.007(5) -0.014(5) 0.000(6) C23 0.041(10) 0.120(12) 0.070(9) -0.027(8) -0.005(7) 0.023(9) C24 0.027(9) 0.23(2) 0.074(10) 0.015(11) 0.008(8) 0.059(12) C25 0.044(11) 0.203(18) 0.080(10) 0.052(10) -0.002(8) -0.037(12) C26 0.021(8) 0.105(10) 0.077(8) 0.022(7) 0.002(7) -0.015(7) C27 0.045(7) 0.023(5) 0.039(6) -0.010(4) 0.005(5) -0.010(5) C28 0.074(9) 0.031(6) 0.028(5) -0.001(4) -0.008(5) -0.010(6) C29 0.071(9) 0.028(6) 0.051(7) -0.005(5) -0.006(6) -0.021(6) C30 0.050(8) 0.025(5) 0.063(7) 0.004(5) 0.003(6) -0.010(5) C31 0.050(8) 0.040(7) 0.051(7) 0.010(5) -0.005(6) 0.005(6) C32 0.034(7) 0.042(7) 0.047(6) -0.001(5) -0.008(5) -0.003(5) C33 0.038(7) 0.029(5) 0.027(5) 0.003(4) -0.012(4) 0.002(5) C34 0.028(7) 0.052(7) 0.038(5) 0.009(5) -0.008(5) -0.006(6) C35 0.045(8) 0.069(8) 0.029(5) 0.011(5) -0.003(5) -0.007(7) C36 0.023(7) 0.099(11) 0.051(7) -0.002(6) 0.003(5) 0.018(8) C37 0.057(10) 0.057(8) 0.060(7) 0.001(6) -0.008(7) -0.016(7) C38 0.035(8) 0.043(7) 0.047(6) 0.001(5) -0.010(5) -0.009(6) C39 0.030(7) 0.037(6) 0.041(6) 0.005(5) -0.003(5) -0.009(5) C40 0.057(8) 0.046(7) 0.039(6) 0.005(5) -0.006(5) -0.002(6) C41 0.082(10) 0.041(7) 0.058(8) 0.014(6) -0.010(7) 0.004(7) C42 0.072(10) 0.063(9) 0.059(8) 0.025(6) -0.008(7) 0.008(7) C43 0.058(9) 0.055(8) 0.054(7) 0.016(6) -0.013(6) 0.003(7) C44 0.053(8) 0.037(6) 0.039(6) 0.005(5) -0.006(5) 0.003(6) C111 0.086(12) 0.091(10) 0.089(9) 0.036(7) 0.015(8) -0.001(9) C222 0.15(2) 0.30(3) 0.157(16) 0.109(18) -0.048(15) -0.07(2) C333 0.21(3) 0.146(19) 0.27(2) 0.107(18) 0.12(2) 0.077(19) Cl1 0.338(10) 0.161(5) 0.165(5) -0.062(4) 0.081(5) 0.009(6) Cl2 0.083(3) 0.082(3) 0.250(5) 0.046(3) -0.060(3) -0.010(3) Cl3 0.220(8) 0.130(5) 0.339(9) 0.062(5) 0.143(7) 0.060(5) Cl4 0.292(9) 0.106(4) 0.299(7) 0.023(4) 0.141(7) -0.017(5) Cl5 0.131(6) 0.308(9) 0.203(6) 0.097(6) -0.004(4) -0.018(6) Cl6 0.171(9) 0.282(11) 0.83(3) 0.238(14) -0.049(13) 0.029(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 N1 2.023(8) . ? Cu1 N2 2.028(8) . ? Cu1 P1 2.252(3) . ? Cu1 P2 2.254(3) . ? Fe1 C18 2.021(9) . ? Fe1 C15 2.025(9) . ? Fe1 C20 2.027(10) . ? Fe1 C19 2.029(9) . ? Fe1 C14 2.036(9) . ? Fe1 C11 2.036(8) . ? Fe1 C16 2.053(8) . ? Fe1 C17 2.054(8) . ? Fe1 C13 2.057(9) . ? Fe1 C12 2.067(9) . ? B1 F2 1.260(15) . ? B1 F3 1.287(13) . ? B1 F1 1.315(13) . ? B1 F4 1.351(18) . ? P1 C11 1.798(8) . ? P1 C21 1.817(11) . ? P1 C27 1.826(9) . ? P2 C16 1.793(8) . ? P2 C33 1.815(10) . ? P2 C39 1.832(9) . ? N1 C1 1.134(10) . ? N2 C3 1.128(10) . ? N3 C6 1.124(12) . ? N4 C9 1.159(11) . ? C1 C2 1.430(13) . ? C2 C10 1.396(11) . ? C2 C8 1.402(13) . ? C3 C4 1.446(12) . ? C4 C10 1.370(11) 3 ? C4 C5 1.409(13) . ? C5 C7 1.378(12) . ? C5 C6 1.461(14) . ? C7 C8 1.402(12) 3 ? C7 H7 0.9500 . ? C8 C7 1.402(12) 3 ? C8 C9 1.428(14) . ? C10 C4 1.370(11) 3 ? C10 H10 0.9500 . ? C11 C15 1.434(12) . ? C11 C12 1.445(11) . ? C12 C13 1.393(12) . ? C12 H12 0.9500 . ? C13 C14 1.406(14) . ? C13 H13 0.9500 . ? C14 C15 1.428(11) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C20 1.430(11) . ? C16 C17 1.447(12) . ? C17 C18 1.425(11) . ? C17 H17 0.9500 . ? C18 C19 1.376(13) . ? C18 H18 0.9500 . ? C19 C20 1.396(12) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.370(13) . ? C21 C26 1.392(13) . ? C22 C23 1.359(15) . ? C22 H22 0.9500 . ? C23 C24 1.316(18) . ? C23 H23 0.9500 . ? C24 C25 1.410(19) . ? C24 H24 0.9500 . ? C25 C26 1.359(17) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C32 1.378(12) . ? C27 C28 1.390(11) . ? C28 C29 1.370(12) . ? C28 H28 0.9500 . ? C29 C30 1.370(12) . ? C29 H29 0.9500 . ? C30 C31 1.374(12) . ? C30 H30 0.9500 . ? C31 C32 1.345(12) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C38 1.390(12) . ? C33 C34 1.403(12) . ? C34 C35 1.384(13) . ? C34 H34 0.9500 . ? C35 C36 1.364(14) . ? C35 H35 0.9500 . ? C36 C37 1.399(14) . ? C36 H36 0.9500 . ? C37 C38 1.394(14) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C44 1.372(11) . ? C39 C40 1.396(12) . ? C40 C41 1.361(12) . ? C40 H40 0.9500 . ? C41 C42 1.378(13) . ? C41 H41 0.9500 . ? C42 C43 1.406(14) . ? C42 H42 0.9500 . ? C43 C44 1.377(12) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C111 Cl1 1.706(8) . ? C111 Cl2 1.735(8) . ? C222 Cl3 1.665(9) . ? C222 Cl4 1.668(9) . ? C333 Cl5 1.678(9) . ? C333 Cl6 1.697(9) . ? Cl6 Cl66 2.45(4) 1_556 ? Cl66 C444 1.93(4) . ? Cl66 Cl6 2.45(4) 1_554 ? Cl55 C444 2.23(3) . ? 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_3 _geom_angle_publ_flag N1 Cu1 N2 94.8(3) . . ? N1 Cu1 P1 109.9(2) . . ? N2 Cu1 P1 109.8(2) . . ? N1 Cu1 P2 113.3(2) . . ? N2 Cu1 P2 113.6(2) . . ? P1 Cu1 P2 113.85(9) . . ? C18 Fe1 C15 177.4(4) . . ? C18 Fe1 C20 68.0(4) . . ? C15 Fe1 C20 113.2(4) . . ? C18 Fe1 C19 39.7(4) . . ? C15 Fe1 C19 142.7(4) . . ? C20 Fe1 C19 40.3(3) . . ? C18 Fe1 C14 141.1(4) . . ? C15 Fe1 C14 41.2(3) . . ? C20 Fe1 C14 108.6(4) . . ? C19 Fe1 C14 112.0(4) . . ? C18 Fe1 C11 136.4(4) . . ? C15 Fe1 C11 41.4(3) . . ? C20 Fe1 C11 144.8(4) . . ? C19 Fe1 C11 174.7(4) . . ? C14 Fe1 C11 69.2(4) . . ? C18 Fe1 C16 68.8(4) . . ? C15 Fe1 C16 110.5(4) . . ? C20 Fe1 C16 41.0(3) . . ? C19 Fe1 C16 68.2(3) . . ? C14 Fe1 C16 135.3(5) . . ? C11 Fe1 C16 114.9(3) . . ? C18 Fe1 C17 40.9(3) . . ? C15 Fe1 C17 136.9(3) . . ? C20 Fe1 C17 68.9(4) . . ? C19 Fe1 C17 67.9(3) . . ? C14 Fe1 C17 176.5(5) . . ? C11 Fe1 C17 111.3(3) . . ? C16 Fe1 C17 41.2(3) . . ? C18 Fe1 C13 112.7(4) . . ? C15 Fe1 C13 68.3(4) . . ? C20 Fe1 C13 133.6(4) . . ? C19 Fe1 C13 109.1(4) . . ? C14 Fe1 C13 40.2(4) . . ? C11 Fe1 C13 68.2(3) . . ? C16 Fe1 C13 174.2(4) . . ? C17 Fe1 C13 143.3(4) . . ? C18 Fe1 C12 110.3(4) . . ? C15 Fe1 C12 68.8(4) . . ? C20 Fe1 C12 172.5(3) . . ? C19 Fe1 C12 133.9(4) . . ? C14 Fe1 C12 67.8(4) . . ? C11 Fe1 C12 41.2(3) . . ? C16 Fe1 C12 146.0(3) . . ? C17 Fe1 C12 115.0(4) . . ? C13 Fe1 C12 39.5(3) . . ? F2 B1 F3 119.1(13) . . ? F2 B1 F1 116.7(14) . . ? F3 B1 F1 115.9(11) . . ? F2 B1 F4 93.1(13) . . ? F3 B1 F4 104.0(14) . . ? F1 B1 F4 102.0(13) . . ? C11 P1 C21 102.4(4) . . ? C11 P1 C27 104.1(4) . . ? C21 P1 C27 104.8(5) . . ? C11 P1 Cu1 112.7(3) . . ? C21 P1 Cu1 115.7(3) . . ? C27 P1 Cu1 115.7(3) . . ? C16 P2 C33 103.5(4) . . ? C16 P2 C39 106.3(4) . . ? C33 P2 C39 101.6(4) . . ? C16 P2 Cu1 113.8(3) . . ? C33 P2 Cu1 117.2(3) . . ? C39 P2 Cu1 113.0(3) . . ? C1 N1 Cu1 168.8(7) . . ? C3 N2 Cu1 163.2(7) . . ? N1 C1 C2 177.4(10) . . ? C10 C2 C8 120.1(8) . . ? C10 C2 C1 119.1(9) . . ? C8 C2 C1 120.8(8) . . ? N2 C3 C4 176.0(10) . . ? C10 C4 C5 119.6(7) 3 . ? C10 C4 C3 117.4(8) 3 . ? C5 C4 C3 123.0(8) . . ? C7 C5 C4 120.9(8) . . ? C7 C5 C6 118.9(9) . . ? C4 C5 C6 120.2(8) . . ? N3 C6 C5 177.5(12) . . ? C5 C7 C8 119.5(9) . 3 ? C5 C7 H7 120.3 . . ? C8 C7 H7 120.3 3 . ? C2 C8 C7 119.5(8) . 3 ? C2 C8 C9 119.5(9) . . ? C7 C8 C9 121.0(9) 3 . ? N4 C9 C8 176.7(13) . . ? C4 C10 C2 120.3(9) 3 . ? C4 C10 H10 119.8 3 . ? C2 C10 H10 119.8 . . ? C15 C11 C12 106.9(7) . . ? C15 C11 P1 124.0(7) . . ? C12 C11 P1 129.1(7) . . ? C15 C11 Fe1 68.9(5) . . ? C12 C11 Fe1 70.5(5) . . ? P1 C11 Fe1 123.7(4) . . ? C13 C12 C11 107.9(9) . . ? C13 C12 Fe1 69.8(5) . . ? C11 C12 Fe1 68.2(5) . . ? C13 C12 H12 126.0 . . ? C11 C12 H12 126.0 . . ? Fe1 C12 H12 127.4 . . ? C12 C13 C14 109.6(8) . . ? C12 C13 Fe1 70.7(5) . . ? C14 C13 Fe1 69.1(5) . . ? C12 C13 H13 125.2 . . ? C14 C13 H13 125.2 . . ? Fe1 C13 H13 126.7 . . ? C13 C14 C15 107.9(9) . . ? C13 C14 Fe1 70.7(6) . . ? C15 C14 Fe1 69.0(5) . . ? C13 C14 H14 126.1 . . ? C15 C14 H14 126.1 . . ? Fe1 C14 H14 125.8 . . ? C14 C15 C11 107.7(9) . . ? C14 C15 Fe1 69.8(5) . . ? C11 C15 Fe1 69.8(5) . . ? C14 C15 H15 126.1 . . ? C11 C15 H15 126.1 . . ? Fe1 C15 H15 125.9 . . ? C20 C16 C17 106.8(8) . . ? C20 C16 P2 129.9(8) . . ? C17 C16 P2 122.9(6) . . ? C20 C16 Fe1 68.5(5) . . ? C17 C16 Fe1 69.4(5) . . ? P2 C16 Fe1 121.3(4) . . ? C18 C17 C16 106.5(8) . . ? C18 C17 Fe1 68.3(5) . . ? C16 C17 Fe1 69.3(5) . . ? C18 C17 H17 126.7 . . ? C16 C17 H17 126.7 . . ? Fe1 C17 H17 127.2 . . ? C19 C18 C17 109.1(9) . . ? C19 C18 Fe1 70.5(6) . . ? C17 C18 Fe1 70.8(5) . . ? C19 C18 H18 125.5 . . ? C17 C18 H18 125.5 . . ? Fe1 C18 H18 124.9 . . ? C18 C19 C20 109.5(9) . . ? C18 C19 Fe1 69.8(6) . . ? C20 C19 Fe1 69.8(5) . . ? C18 C19 H19 125.2 . . ? C20 C19 H19 125.2 . . ? Fe1 C19 H19 126.8 . . ? C19 C20 C16 108.1(9) . . ? C19 C20 Fe1 70.0(6) . . ? C16 C20 Fe1 70.5(5) . . ? C19 C20 H20 126.0 . . ? C16 C20 H20 126.0 . . ? Fe1 C20 H20 125.2 . . ? C22 C21 C26 118.9(11) . . ? C22 C21 P1 119.0(8) . . ? C26 C21 P1 122.0(9) . . ? C23 C22 C21 120.2(12) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C24 C23 C22 121.8(14) . . ? C24 C23 H23 119.1 . . ? C22 C23 H23 119.1 . . ? C23 C24 C25 119.9(13) . . ? C23 C24 H24 120.1 . . ? C25 C24 H24 120.1 . . ? C26 C25 C24 119.1(13) . . ? C26 C25 H25 120.5 . . ? C24 C25 H25 120.5 . . ? C25 C26 C21 120.1(12) . . ? C25 C26 H26 119.9 . . ? C21 C26 H26 119.9 . . ? C32 C27 C28 119.1(8) . . ? C32 C27 P1 123.6(7) . . ? C28 C27 P1 117.3(7) . . ? C29 C28 C27 119.2(8) . . ? C29 C28 H28 120.4 . . ? C27 C28 H28 120.4 . . ? C30 C29 C28 121.0(9) . . ? C30 C29 H29 119.5 . . ? C28 C29 H29 119.5 . . ? C29 C30 C31 119.1(9) . . ? C29 C30 H30 120.4 . . ? C31 C30 H30 120.4 . . ? C32 C31 C30 120.7(9) . . ? C32 C31 H31 119.6 . . ? C30 C31 H31 119.6 . . ? C31 C32 C27 120.8(9) . . ? C31 C32 H32 119.6 . . ? C27 C32 H32 119.6 . . ? C38 C33 C34 118.6(9) . . ? C38 C33 P2 122.3(7) . . ? C34 C33 P2 119.0(7) . . ? C35 C34 C33 120.8(10) . . ? C35 C34 H34 119.6 . . ? C33 C34 H34 119.6 . . ? C36 C35 C34 119.7(11) . . ? C36 C35 H35 120.1 . . ? C34 C35 H35 120.1 . . ? C35 C36 C37 121.4(11) . . ? C35 C36 H36 119.3 . . ? C37 C36 H36 119.3 . . ? C38 C37 C36 118.5(11) . . ? C38 C37 H37 120.7 . . ? C36 C37 H37 120.7 . . ? C33 C38 C37 121.0(10) . . ? C33 C38 H38 119.5 . . ? C37 C38 H38 119.5 . . ? C44 C39 C40 118.6(8) . . ? C44 C39 P2 118.1(7) . . ? C40 C39 P2 123.3(7) . . ? C41 C40 C39 119.0(9) . . ? C41 C40 H40 120.5 . . ? C39 C40 H40 120.5 . . ? C40 C41 C42 122.7(10) . . ? C40 C41 H41 118.7 . . ? C42 C41 H41 118.7 . . ? C41 C42 C43 118.8(9) . . ? C41 C42 H42 120.6 . . ? C43 C42 H42 120.6 . . ? C44 C43 C42 117.8(9) . . ? C44 C43 H43 121.1 . . ? C42 C43 H43 121.1 . . ? C39 C44 C43 123.0(9) . . ? C39 C44 H44 118.5 . . ? C43 C44 H44 118.5 . . ? Cl1 C111 Cl2 110.7(6) . . ? Cl3 C222 Cl4 115.8(8) . . ? Cl5 C333 Cl6 105.1(8) . . ? C333 Cl6 Cl66 124.3(13) . 1_556 ? C444 Cl66 Cl6 79.3(17) . 1_554 ? Cl66 C444 Cl55 102.7(18) . . ? 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 N1 Cu1 P1 C11 112.6(4) . . . . ? N2 Cu1 P1 C11 -144.4(4) . . . . ? P2 Cu1 P1 C11 -15.8(3) . . . . ? N1 Cu1 P1 C21 -130.1(4) . . . . ? N2 Cu1 P1 C21 -27.1(4) . . . . ? P2 Cu1 P1 C21 101.6(3) . . . . ? N1 Cu1 P1 C27 -7.0(4) . . . . ? N2 Cu1 P1 C27 96.0(4) . . . . ? P2 Cu1 P1 C27 -135.4(4) . . . . ? N1 Cu1 P2 C16 -149.8(4) . . . . ? N2 Cu1 P2 C16 103.5(4) . . . . ? P1 Cu1 P2 C16 -23.2(3) . . . . ? N1 Cu1 P2 C33 -28.9(4) . . . . ? N2 Cu1 P2 C33 -135.6(4) . . . . ? P1 Cu1 P2 C33 97.8(3) . . . . ? N1 Cu1 P2 C39 88.9(4) . . . . ? N2 Cu1 P2 C39 -17.9(4) . . . . ? P1 Cu1 P2 C39 -144.5(4) . . . . ? N2 Cu1 N1 C1 7(4) . . . . ? P1 Cu1 N1 C1 120(4) . . . . ? P2 Cu1 N1 C1 -112(4) . . . . ? N1 Cu1 N2 C3 17(3) . . . . ? P1 Cu1 N2 C3 -96(3) . . . . ? P2 Cu1 N2 C3 135(3) . . . . ? Cu1 N1 C1 C2 78(24) . . . . ? N1 C1 C2 C10 -91(22) . . . . ? N1 C1 C2 C8 88(22) . . . . ? Cu1 N2 C3 C4 -32(16) . . . . ? N2 C3 C4 C10 7(14) . . . 3 ? N2 C3 C4 C5 -173(14) . . . . ? C10 C4 C5 C7 -0.6(14) 3 . . . ? C3 C4 C5 C7 179.4(9) . . . . ? C10 C4 C5 C6 -179.1(9) 3 . . . ? C3 C4 C5 C6 0.8(14) . . . . ? C7 C5 C6 N3 42(30) . . . . ? C4 C5 C6 N3 -140(29) . . . . ? C4 C5 C7 C8 1.5(15) . . . 3 ? C6 C5 C7 C8 -179.9(9) . . . 3 ? C10 C2 C8 C7 1.1(14) . . . 3 ? C1 C2 C8 C7 -177.6(9) . . . 3 ? C10 C2 C8 C9 179.9(9) . . . . ? C1 C2 C8 C9 1.1(14) . . . . ? C2 C8 C9 N4 21(20) . . . . ? C7 C8 C9 N4 -160(19) 3 . . . ? C8 C2 C10 C4 -2.1(13) . . . 3 ? C1 C2 C10 C4 176.7(8) . . . 3 ? C21 P1 C11 C15 -171.5(7) . . . . ? C27 P1 C11 C15 79.5(8) . . . . ? Cu1 P1 C11 C15 -46.6(7) . . . . ? C21 P1 C11 C12 5.7(8) . . . . ? C27 P1 C11 C12 -103.2(8) . . . . ? Cu1 P1 C11 C12 130.6(7) . . . . ? C21 P1 C11 Fe1 -85.7(6) . . . . ? C27 P1 C11 Fe1 165.3(6) . . . . ? Cu1 P1 C11 Fe1 39.2(7) . . . . ? C18 Fe1 C11 C15 178.0(5) . . . . ? C20 Fe1 C11 C15 54.9(8) . . . . ? C19 Fe1 C11 C15 -142(4) . . . . ? C14 Fe1 C11 C15 -38.1(5) . . . . ? C16 Fe1 C11 C15 93.3(5) . . . . ? C17 Fe1 C11 C15 138.1(5) . . . . ? C13 Fe1 C11 C15 -81.4(6) . . . . ? C12 Fe1 C11 C15 -117.8(7) . . . . ? C18 Fe1 C11 C12 -64.2(7) . . . . ? C15 Fe1 C11 C12 117.8(7) . . . . ? C20 Fe1 C11 C12 172.7(6) . . . . ? C19 Fe1 C11 C12 -24(4) . . . . ? C14 Fe1 C11 C12 79.7(6) . . . . ? C16 Fe1 C11 C12 -148.9(5) . . . . ? C17 Fe1 C11 C12 -104.1(6) . . . . ? C13 Fe1 C11 C12 36.4(5) . . . . ? C18 Fe1 C11 P1 60.4(8) . . . . ? C15 Fe1 C11 P1 -117.6(8) . . . . ? C20 Fe1 C11 P1 -62.7(9) . . . . ? C19 Fe1 C11 P1 101(4) . . . . ? C14 Fe1 C11 P1 -155.8(8) . . . . ? C16 Fe1 C11 P1 -24.4(8) . . . . ? C17 Fe1 C11 P1 20.5(7) . . . . ? C13 Fe1 C11 P1 161.0(7) . . . . ? C12 Fe1 C11 P1 124.6(9) . . . . ? C15 C11 C12 C13 0.8(9) . . . . ? P1 C11 C12 C13 -176.8(6) . . . . ? Fe1 C11 C12 C13 -58.7(6) . . . . ? C15 C11 C12 Fe1 59.6(6) . . . . ? P1 C11 C12 Fe1 -118.1(7) . . . . ? C18 Fe1 C12 C13 -101.5(6) . . . . ? C15 Fe1 C12 C13 81.1(6) . . . . ? C20 Fe1 C12 C13 -26(3) . . . . ? C19 Fe1 C12 C13 -63.0(8) . . . . ? C14 Fe1 C12 C13 36.7(5) . . . . ? C11 Fe1 C12 C13 120.0(8) . . . . ? C16 Fe1 C12 C13 176.7(6) . . . . ? C17 Fe1 C12 C13 -145.7(6) . . . . ? C18 Fe1 C12 C11 138.6(5) . . . . ? C15 Fe1 C12 C11 -38.8(5) . . . . ? C20 Fe1 C12 C11 -146(3) . . . . ? C19 Fe1 C12 C11 177.0(5) . . . . ? C14 Fe1 C12 C11 -83.3(6) . . . . ? C16 Fe1 C12 C11 56.8(9) . . . . ? C17 Fe1 C12 C11 94.3(6) . . . . ? C13 Fe1 C12 C11 -120.0(8) . . . . ? C11 C12 C13 C14 -0.5(10) . . . . ? Fe1 C12 C13 C14 -58.2(6) . . . . ? C11 C12 C13 Fe1 57.7(6) . . . . ? C18 Fe1 C13 C12 94.7(6) . . . . ? C15 Fe1 C13 C12 -82.6(6) . . . . ? C20 Fe1 C13 C12 175.4(6) . . . . ? C19 Fe1 C13 C12 137.2(6) . . . . ? C14 Fe1 C13 C12 -121.0(8) . . . . ? C11 Fe1 C13 C12 -37.9(5) . . . . ? C16 Fe1 C13 C12 -162(3) . . . . ? C17 Fe1 C13 C12 58.8(8) . . . . ? C18 Fe1 C13 C14 -144.2(6) . . . . ? C15 Fe1 C13 C14 38.4(5) . . . . ? C20 Fe1 C13 C14 -63.5(7) . . . . ? C19 Fe1 C13 C14 -101.8(6) . . . . ? C11 Fe1 C13 C14 83.1(6) . . . . ? C16 Fe1 C13 C14 -41(4) . . . . ? C17 Fe1 C13 C14 179.8(6) . . . . ? C12 Fe1 C13 C14 121.0(8) . . . . ? C12 C13 C14 C15 -0.1(10) . . . . ? Fe1 C13 C14 C15 -59.2(6) . . . . ? C12 C13 C14 Fe1 59.2(6) . . . . ? C18 Fe1 C14 C13 59.1(9) . . . . ? C15 Fe1 C14 C13 -118.8(8) . . . . ? C20 Fe1 C14 C13 136.9(6) . . . . ? C19 Fe1 C14 C13 93.9(6) . . . . ? C11 Fe1 C14 C13 -80.5(6) . . . . ? C16 Fe1 C14 C13 174.6(5) . . . . ? C17 Fe1 C14 C13 -178(100) . . . . ? C12 Fe1 C14 C13 -36.1(5) . . . . ? C18 Fe1 C14 C15 177.9(7) . . . . ? C20 Fe1 C14 C15 -104.3(6) . . . . ? C19 Fe1 C14 C15 -147.2(6) . . . . ? C11 Fe1 C14 C15 38.3(6) . . . . ? C16 Fe1 C14 C15 -66.6(8) . . . . ? C17 Fe1 C14 C15 -59(6) . . . . ? C13 Fe1 C14 C15 118.8(8) . . . . ? C12 Fe1 C14 C15 82.8(6) . . . . ? C13 C14 C15 C11 0.6(10) . . . . ? Fe1 C14 C15 C11 -59.7(6) . . . . ? C13 C14 C15 Fe1 60.3(6) . . . . ? C12 C11 C15 C14 -0.9(9) . . . . ? P1 C11 C15 C14 176.9(5) . . . . ? Fe1 C11 C15 C14 59.8(6) . . . . ? C12 C11 C15 Fe1 -60.6(5) . . . . ? P1 C11 C15 Fe1 117.2(6) . . . . ? C18 Fe1 C15 C14 -150(9) . . . . ? C20 Fe1 C15 C14 92.1(7) . . . . ? C19 Fe1 C15 C14 55.9(9) . . . . ? C11 Fe1 C15 C14 -118.7(8) . . . . ? C16 Fe1 C15 C14 136.4(6) . . . . ? C17 Fe1 C15 C14 175.6(7) . . . . ? C13 Fe1 C15 C14 -37.5(6) . . . . ? C12 Fe1 C15 C14 -80.0(6) . . . . ? C18 Fe1 C15 C11 -31(9) . . . . ? C20 Fe1 C15 C11 -149.1(5) . . . . ? C19 Fe1 C15 C11 174.6(6) . . . . ? C14 Fe1 C15 C11 118.7(8) . . . . ? C16 Fe1 C15 C11 -104.8(5) . . . . ? C17 Fe1 C15 C11 -65.7(7) . . . . ? C13 Fe1 C15 C11 81.3(5) . . . . ? C12 Fe1 C15 C11 38.7(5) . . . . ? C33 P2 C16 C20 0.7(8) . . . . ? C39 P2 C16 C20 -106.0(8) . . . . ? Cu1 P2 C16 C20 129.0(7) . . . . ? C33 P2 C16 C17 -170.9(7) . . . . ? C39 P2 C16 C17 82.4(7) . . . . ? Cu1 P2 C16 C17 -42.6(7) . . . . ? C33 P2 C16 Fe1 -86.4(6) . . . . ? C39 P2 C16 Fe1 166.9(5) . . . . ? Cu1 P2 C16 Fe1 41.9(6) . . . . ? C18 Fe1 C16 C20 80.5(6) . . . . ? C15 Fe1 C16 C20 -102.2(6) . . . . ? C19 Fe1 C16 C20 37.7(5) . . . . ? C14 Fe1 C16 C20 -62.0(7) . . . . ? C11 Fe1 C16 C20 -147.0(6) . . . . ? C17 Fe1 C16 C20 118.6(7) . . . . ? C13 Fe1 C16 C20 -25(4) . . . . ? C12 Fe1 C16 C20 175.6(6) . . . . ? C18 Fe1 C16 C17 -38.1(5) . . . . ? C15 Fe1 C16 C17 139.2(5) . . . . ? C20 Fe1 C16 C17 -118.6(7) . . . . ? C19 Fe1 C16 C17 -81.0(5) . . . . ? C14 Fe1 C16 C17 179.3(5) . . . . ? C11 Fe1 C16 C17 94.4(5) . . . . ? C13 Fe1 C16 C17 -144(3) . . . . ? C12 Fe1 C16 C17 56.9(8) . . . . ? C18 Fe1 C16 P2 -155.0(7) . . . . ? C15 Fe1 C16 P2 22.3(7) . . . . ? C20 Fe1 C16 P2 124.5(8) . . . . ? C19 Fe1 C16 P2 162.2(7) . . . . ? C14 Fe1 C16 P2 62.5(7) . . . . ? C11 Fe1 C16 P2 -22.4(7) . . . . ? C17 Fe1 C16 P2 -116.8(8) . . . . ? C13 Fe1 C16 P2 99(3) . . . . ? C12 Fe1 C16 P2 -59.9(9) . . . . ? C20 C16 C17 C18 -0.1(9) . . . . ? P2 C16 C17 C18 173.1(5) . . . . ? Fe1 C16 C17 C18 58.4(5) . . . . ? C20 C16 C17 Fe1 -58.5(5) . . . . ? P2 C16 C17 Fe1 114.7(6) . . . . ? C15 Fe1 C17 C18 177.7(6) . . . . ? C20 Fe1 C17 C18 -80.4(6) . . . . ? C19 Fe1 C17 C18 -36.9(6) . . . . ? C14 Fe1 C17 C18 -126(6) . . . . ? C11 Fe1 C17 C18 137.5(6) . . . . ? C16 Fe1 C17 C18 -118.5(8) . . . . ? C13 Fe1 C17 C18 55.8(8) . . . . ? C12 Fe1 C17 C18 92.6(6) . . . . ? C18 Fe1 C17 C16 118.5(8) . . . . ? C15 Fe1 C17 C16 -63.8(7) . . . . ? C20 Fe1 C17 C16 38.1(5) . . . . ? C19 Fe1 C17 C16 81.6(5) . . . . ? C14 Fe1 C17 C16 -8(6) . . . . ? C11 Fe1 C17 C16 -104.0(5) . . . . ? C13 Fe1 C17 C16 174.3(5) . . . . ? C12 Fe1 C17 C16 -148.9(5) . . . . ? C16 C17 C18 C19 1.3(9) . . . . ? Fe1 C17 C18 C19 60.3(6) . . . . ? C16 C17 C18 Fe1 -59.0(5) . . . . ? C15 Fe1 C18 C19 -156(9) . . . . ? C20 Fe1 C18 C19 -36.7(5) . . . . ? C14 Fe1 C18 C19 56.1(9) . . . . ? C11 Fe1 C18 C19 174.7(5) . . . . ? C16 Fe1 C18 C19 -81.0(6) . . . . ? C17 Fe1 C18 C19 -119.4(9) . . . . ? C13 Fe1 C18 C19 93.0(6) . . . . ? C12 Fe1 C18 C19 135.5(6) . . . . ? C15 Fe1 C18 C17 -36(9) . . . . ? C20 Fe1 C18 C17 82.7(6) . . . . ? C19 Fe1 C18 C17 119.4(9) . . . . ? C14 Fe1 C18 C17 175.5(7) . . . . ? C11 Fe1 C18 C17 -65.9(8) . . . . ? C16 Fe1 C18 C17 38.4(5) . . . . ? C13 Fe1 C18 C17 -147.6(6) . . . . ? C12 Fe1 C18 C17 -105.1(6) . . . . ? C17 C18 C19 C20 -1.9(11) . . . . ? Fe1 C18 C19 C20 58.6(7) . . . . ? C17 C18 C19 Fe1 -60.5(6) . . . . ? C15 Fe1 C19 C18 178.2(6) . . . . ? C20 Fe1 C19 C18 121.0(8) . . . . ? C14 Fe1 C19 C18 -145.8(6) . . . . ? C11 Fe1 C19 C18 -44(4) . . . . ? C16 Fe1 C19 C18 82.7(6) . . . . ? C17 Fe1 C19 C18 38.0(6) . . . . ? C13 Fe1 C19 C18 -102.8(6) . . . . ? C12 Fe1 C19 C18 -66.0(7) . . . . ? C18 Fe1 C19 C20 -121.0(8) . . . . ? C15 Fe1 C19 C20 57.2(8) . . . . ? C14 Fe1 C19 C20 93.2(6) . . . . ? C11 Fe1 C19 C20 -165(4) . . . . ? C16 Fe1 C19 C20 -38.4(5) . . . . ? C17 Fe1 C19 C20 -83.0(6) . . . . ? C13 Fe1 C19 C20 136.2(6) . . . . ? C12 Fe1 C19 C20 173.0(5) . . . . ? C18 C19 C20 C16 1.8(10) . . . . ? Fe1 C19 C20 C16 60.4(6) . . . . ? C18 C19 C20 Fe1 -58.6(7) . . . . ? C17 C16 C20 C19 -1.0(9) . . . . ? P2 C16 C20 C19 -173.6(6) . . . . ? Fe1 C16 C20 C19 -60.1(6) . . . . ? C17 C16 C20 Fe1 59.1(5) . . . . ? P2 C16 C20 Fe1 -113.5(7) . . . . ? C18 Fe1 C20 C19 36.2(5) . . . . ? C15 Fe1 C20 C19 -146.3(5) . . . . ? C14 Fe1 C20 C19 -102.3(6) . . . . ? C11 Fe1 C20 C19 177.7(6) . . . . ? C16 Fe1 C20 C19 118.7(8) . . . . ? C17 Fe1 C20 C19 80.3(6) . . . . ? C13 Fe1 C20 C19 -64.8(8) . . . . ? C12 Fe1 C20 C19 -42(3) . . . . ? C18 Fe1 C20 C16 -82.5(6) . . . . ? C15 Fe1 C20 C16 95.0(6) . . . . ? C19 Fe1 C20 C16 -118.7(8) . . . . ? C14 Fe1 C20 C16 139.0(5) . . . . ? C11 Fe1 C20 C16 59.0(8) . . . . ? C17 Fe1 C20 C16 -38.3(5) . . . . ? C13 Fe1 C20 C16 176.6(6) . . . . ? C12 Fe1 C20 C16 -161(3) . . . . ? C11 P1 C21 C22 101.7(7) . . . . ? C27 P1 C21 C22 -149.9(7) . . . . ? Cu1 P1 C21 C22 -21.3(8) . . . . ? C11 P1 C21 C26 -74.6(9) . . . . ? C27 P1 C21 C26 33.8(9) . . . . ? Cu1 P1 C21 C26 162.4(7) . . . . ? C26 C21 C22 C23 -0.7(14) . . . . ? P1 C21 C22 C23 -177.2(8) . . . . ? C21 C22 C23 C24 1.1(18) . . . . ? C22 C23 C24 C25 -1(2) . . . . ? C23 C24 C25 C26 1(2) . . . . ? C24 C25 C26 C21 -1(2) . . . . ? C22 C21 C26 C25 0.7(17) . . . . ? P1 C21 C26 C25 177.0(10) . . . . ? C11 P1 C27 C32 6.7(10) . . . . ? C21 P1 C27 C32 -100.5(9) . . . . ? Cu1 P1 C27 C32 130.9(8) . . . . ? C11 P1 C27 C28 -170.3(8) . . . . ? C21 P1 C27 C28 82.5(9) . . . . ? Cu1 P1 C27 C28 -46.1(9) . . . . ? C32 C27 C28 C29 1.6(16) . . . . ? P1 C27 C28 C29 178.8(8) . . . . ? C27 C28 C29 C30 -2.3(17) . . . . ? C28 C29 C30 C31 1.2(17) . . . . ? C29 C30 C31 C32 0.7(16) . . . . ? C30 C31 C32 C27 -1.4(17) . . . . ? C28 C27 C32 C31 0.2(16) . . . . ? P1 C27 C32 C31 -176.8(8) . . . . ? C16 P2 C33 C38 -65.7(7) . . . . ? C39 P2 C33 C38 44.5(8) . . . . ? Cu1 P2 C33 C38 168.2(6) . . . . ? C16 P2 C33 C34 117.7(6) . . . . ? C39 P2 C33 C34 -132.2(7) . . . . ? Cu1 P2 C33 C34 -8.5(7) . . . . ? C38 C33 C34 C35 -0.6(12) . . . . ? P2 C33 C34 C35 176.2(6) . . . . ? C33 C34 C35 C36 -0.1(13) . . . . ? C34 C35 C36 C37 0.8(14) . . . . ? C35 C36 C37 C38 -0.9(14) . . . . ? C34 C33 C38 C37 0.5(12) . . . . ? P2 C33 C38 C37 -176.2(7) . . . . ? C36 C37 C38 C33 0.3(14) . . . . ? C16 P2 C39 C44 -163.2(8) . . . . ? C33 P2 C39 C44 88.8(9) . . . . ? Cu1 P2 C39 C44 -37.7(9) . . . . ? C16 P2 C39 C40 18.4(10) . . . . ? C33 P2 C39 C40 -89.6(9) . . . . ? Cu1 P2 C39 C40 143.9(8) . . . . ? C44 C39 C40 C41 1.7(16) . . . . ? P2 C39 C40 C41 -179.8(9) . . . . ? C39 C40 C41 C42 0.0(18) . . . . ? C40 C41 C42 C43 -2.0(19) . . . . ? C41 C42 C43 C44 2.2(17) . . . . ? C40 C39 C44 C43 -1.5(16) . . . . ? P2 C39 C44 C43 -180.0(8) . . . . ? C42 C43 C44 C39 -0.5(17) . . . . ? Cl5 C333 Cl6 Cl66 176.6(15) . . . 1_556 ? Cl6 Cl66 C444 Cl55 -114.6(13) 1_554 . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.398 _refine_diff_density_min -0.660 _refine_diff_density_rms 0.106 # start Validation Reply Form _vrf_PLAT480_dackel ; PROBLEM: PLAT434_ALERT_2_A Short Inter HL..HL Contact Cl6..Cl66 : 2.45 Ang. RESPONSE: Standard program systems find this contact and classify it as "short". We do not wish to attach any undue significance to this contact, but we would simply like to draw attention to it. ; _database_code_depnum_ccdc_archive 'CCDC 934797' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_gklger26 #TrackingRef 'gklger26.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H56 B Cl2 Cu F4 Fe N4 P2' _chemical_formula_weight 991.98 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M ' P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.6575(5) _cell_length_b 11.7073(4) _cell_length_c 19.9358(7) _cell_angle_alpha 81.307(3) _cell_angle_beta 76.495(3) _cell_angle_gamma 62.819(4) _cell_volume 2350.30(15) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7365 _cell_measurement_theta_min 3.2840 _cell_measurement_theta_max 32.7495 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.402 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1028 _exptl_absorpt_coefficient_mu 0.995 _exptl_absorpt_correction_T_min 0.7681 _exptl_absorpt_correction_T_max 0.8413 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION XCALIBUR-S' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17409 _diffrn_reflns_av_R_equivalents 0.0653 _diffrn_reflns_av_sigmaI/netI 0.0800 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.29 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8251 _reflns_number_gt 5721 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8251 _refine_ls_number_parameters 541 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0776 _refine_ls_R_factor_gt 0.0535 _refine_ls_wR_factor_ref 0.1540 _refine_ls_wR_factor_gt 0.1452 _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_restrained_S_all 0.984 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Fe1 Fe 1.09108(6) 0.09093(5) 0.09394(3) 0.03571(18) Uani 1 1 d . . . Cu1 Cu 0.93277(4) 0.28447(4) 0.26670(2) 0.03218(16) Uani 1 1 d . . . F1 F 0.5004(5) 0.3001(7) 0.3049(5) 0.238(4) Uani 1 1 d . . . F2 F 0.3411(7) 0.4756(5) 0.3335(4) 0.192(3) Uani 1 1 d . . . F3 F 0.3115(8) 0.3388(8) 0.2926(4) 0.234(4) Uani 1 1 d . . . F4 F 0.3583(7) 0.2961(6) 0.3891(3) 0.174(2) Uani 1 1 d . . . B1 B 0.3810(8) 0.3517(8) 0.3242(5) 0.083(2) Uani 1 1 d . . . P1 P 0.93129(10) 0.38591(9) 0.15972(5) 0.0303(2) Uani 1 1 d . . . P2 P 1.02834(9) 0.06587(9) 0.27083(5) 0.0286(2) Uani 1 1 d . . . N1 N 0.9988(4) 0.3516(3) 0.33529(19) 0.0468(9) Uani 1 1 d . . . N2 N 0.7519(4) 0.3612(3) 0.3297(2) 0.0468(9) Uani 1 1 d . . . N3 N 0.8232(4) 0.2763(4) 0.5143(2) 0.0620(11) Uani 1 1 d . . . N4 N 0.7435(4) 0.6493(4) 0.4072(3) 0.0725(14) Uani 1 1 d . . . C1 C 1.0083(4) 0.3904(4) 0.3817(2) 0.0393(10) Uani 1 1 d . . . C2 C 1.0078(4) 0.4442(4) 0.4420(2) 0.0393(10) Uani 1 1 d . . . C3 C 1.0681(4) 0.5235(4) 0.4357(2) 0.0407(10) Uani 1 1 d . . . H3 H 1.1148 0.5393 0.3923 0.049 Uiso 1 1 calc R . . C4 C 0.9410(4) 0.4198(4) 0.5057(2) 0.0386(10) Uani 1 1 d . . . C5 C 0.8752(4) 0.3382(4) 0.5115(2) 0.0449(11) Uani 1 1 d . . . C6 C 0.6720(4) 0.4053(4) 0.3756(2) 0.0441(10) Uani 1 1 d . . . C7 C 0.5807(4) 0.4550(4) 0.4378(2) 0.0398(10) Uani 1 1 d . . . C8 C 0.4975(4) 0.3999(4) 0.4701(2) 0.0412(10) Uani 1 1 d . . . H8 H 0.4956 0.3327 0.4496 0.049 Uiso 1 1 calc R . . C9 C 0.5827(4) 0.5549(4) 0.4671(2) 0.0395(10) Uani 1 1 d . . . C10 C 0.6712(4) 0.6095(4) 0.4346(3) 0.0484(11) Uani 1 1 d . . . C11 C 0.7808(4) 0.4461(4) 0.1227(2) 0.0426(10) Uani 1 1 d . . . H11 H 0.7866 0.3705 0.1020 0.051 Uiso 1 1 calc R . . C12 C 0.7701(5) 0.5489(5) 0.0632(3) 0.0562(12) Uani 1 1 d . . . H12A H 0.7651 0.6262 0.0807 0.067 Uiso 1 1 calc R . . H12B H 0.8496 0.5154 0.0268 0.067 Uiso 1 1 calc R . . C13 C 0.6489(6) 0.5859(7) 0.0324(4) 0.091(2) Uani 1 1 d . . . H13A H 0.6419 0.6552 -0.0040 0.109 Uiso 1 1 calc R . . H13B H 0.6583 0.5107 0.0107 0.109 Uiso 1 1 calc R . . C14 C 0.5274(6) 0.6305(8) 0.0861(4) 0.107(3) Uani 1 1 d . . . H14A H 0.4515 0.6491 0.0649 0.129 Uiso 1 1 calc R . . H14B H 0.5129 0.7114 0.1040 0.129 Uiso 1 1 calc R . . C15 C 0.5344(5) 0.5322(7) 0.1455(4) 0.091(2) Uani 1 1 d . . . H15A H 0.5357 0.4560 0.1289 0.110 Uiso 1 1 calc R . . H15B H 0.4548 0.5691 0.1815 0.110 Uiso 1 1 calc R . . C16 C 0.6552(5) 0.4901(6) 0.1772(3) 0.0624(14) Uani 1 1 d . . . H16A H 0.6609 0.4187 0.2120 0.075 Uiso 1 1 calc R . . H16B H 0.6466 0.5626 0.2011 0.075 Uiso 1 1 calc R . . C17 C 0.9721(4) 0.5230(4) 0.1533(2) 0.0415(10) Uani 1 1 d . . . H17 H 0.9671 0.5644 0.1057 0.050 Uiso 1 1 calc R . . C18 C 1.1113(5) 0.4758(5) 0.1655(3) 0.0548(12) Uani 1 1 d . . . H18A H 1.1745 0.4218 0.1273 0.066 Uiso 1 1 calc R . . H18B H 1.1217 0.4218 0.2091 0.066 Uiso 1 1 calc R . . C19 C 1.1428(6) 0.5876(6) 0.1700(3) 0.0785(18) Uani 1 1 d . . . H19A H 1.2313 0.5535 0.1813 0.094 Uiso 1 1 calc R . . H19B H 1.1430 0.6357 0.1247 0.094 Uiso 1 1 calc R . . C20 C 1.0433(8) 0.6765(6) 0.2243(3) 0.091(2) Uani 1 1 d . . . H20A H 1.0652 0.7481 0.2263 0.109 Uiso 1 1 calc R . . H20B H 1.0462 0.6292 0.2699 0.109 Uiso 1 1 calc R . . C21 C 0.9071(7) 0.7299(5) 0.2090(3) 0.0813(19) Uani 1 1 d . . . H21A H 0.9025 0.7814 0.1646 0.098 Uiso 1 1 calc R . . H21B H 0.8431 0.7870 0.2458 0.098 Uiso 1 1 calc R . . C22 C 0.8724(5) 0.6209(4) 0.2047(3) 0.0592(14) Uani 1 1 d . . . H22A H 0.8659 0.5770 0.2510 0.071 Uiso 1 1 calc R . . H22B H 0.7853 0.6575 0.1913 0.071 Uiso 1 1 calc R . . C23 C 0.9344(4) -0.0118(4) 0.3320(2) 0.0356(9) Uani 1 1 d . . . H23 H 0.9843 -0.1070 0.3278 0.043 Uiso 1 1 calc R . . C24 C 0.8005(4) 0.0311(4) 0.3144(2) 0.0462(11) Uani 1 1 d . . . H24A H 0.8118 0.0036 0.2677 0.055 Uiso 1 1 calc R . . H24B H 0.7534 0.1261 0.3134 0.055 Uiso 1 1 calc R . . C25 C 0.7185(5) -0.0248(5) 0.3664(3) 0.0629(14) Uani 1 1 d . . . H25A H 0.6304 0.0094 0.3546 0.076 Uiso 1 1 calc R . . H25B H 0.7606 -0.1194 0.3636 0.076 Uiso 1 1 calc R . . C26 C 0.7045(5) 0.0077(6) 0.4392(3) 0.0739(16) Uani 1 1 d . . . H26A H 0.6555 -0.0344 0.4719 0.089 Uiso 1 1 calc R . . H26B H 0.6540 0.1018 0.4435 0.089 Uiso 1 1 calc R . . C27 C 0.8386(5) -0.0370(6) 0.4572(3) 0.0711(16) Uani 1 1 d . . . H27A H 0.8275 -0.0099 0.5040 0.085 Uiso 1 1 calc R . . H27B H 0.8848 -0.1321 0.4581 0.085 Uiso 1 1 calc R . . C28 C 0.9212(5) 0.0176(5) 0.4058(2) 0.0508(11) Uani 1 1 d . . . H28A H 1.0097 -0.0186 0.4175 0.061 Uiso 1 1 calc R . . H28B H 0.8808 0.1120 0.4094 0.061 Uiso 1 1 calc R . . C29 C 1.1994(4) -0.0187(4) 0.2856(3) 0.0469(11) Uani 1 1 d . . . H29 H 1.2539 -0.0156 0.2391 0.056 Uiso 1 1 calc R . . C30 C 1.2502(4) -0.1622(4) 0.3064(3) 0.0536(12) Uani 1 1 d . . . H30A H 1.1971 -0.1739 0.3512 0.064 Uiso 1 1 calc R . . H30B H 1.2396 -0.2065 0.2714 0.064 Uiso 1 1 calc R . . C31 C 1.3925(6) -0.2222(5) 0.3128(4) 0.092(2) Uani 1 1 d . . . H31A H 1.4176 -0.3116 0.3321 0.110 Uiso 1 1 calc R . . H31B H 1.4466 -0.2260 0.2660 0.110 Uiso 1 1 calc R . . C32 C 1.4223(7) -0.1549(7) 0.3555(6) 0.123(3) Uani 1 1 d . . . H32A H 1.5185 -0.1949 0.3530 0.148 Uiso 1 1 calc R . . H32B H 1.3810 -0.1645 0.4040 0.148 Uiso 1 1 calc R . . C33 C 1.3755(6) -0.0124(6) 0.3349(4) 0.088(2) Uani 1 1 d . . . H33A H 1.4283 -0.0018 0.2898 0.106 Uiso 1 1 calc R . . H33B H 1.3889 0.0303 0.3696 0.106 Uiso 1 1 calc R . . C34 C 1.2305(5) 0.0517(5) 0.3296(3) 0.0688(15) Uani 1 1 d . . . H34A H 1.1768 0.0562 0.3765 0.083 Uiso 1 1 calc R . . H34B H 1.2066 0.1408 0.3100 0.083 Uiso 1 1 calc R . . C35 C 1.0556(4) 0.2791(3) 0.0952(2) 0.0338(9) Uani 1 1 d . . . C36 C 1.1851(4) 0.1920(4) 0.1072(2) 0.0431(10) Uani 1 1 d . . . H36 H 1.2187 0.1859 0.1473 0.052 Uiso 1 1 calc R . . C37 C 1.2541(5) 0.1167(5) 0.0484(3) 0.0564(13) Uani 1 1 d . . . H37 H 1.3424 0.0524 0.0420 0.068 Uiso 1 1 calc R . . C38 C 1.1690(5) 0.1541(4) 0.0017(3) 0.0564(13) Uani 1 1 d . . . H38 H 1.1901 0.1188 -0.0419 0.068 Uiso 1 1 calc R . . C39 C 1.0469(5) 0.2522(4) 0.0296(2) 0.0435(11) Uani 1 1 d . . . H39 H 0.9718 0.2934 0.0084 0.052 Uiso 1 1 calc R . . C40 C 1.0405(4) 0.0117(3) 0.1881(2) 0.0345(9) Uani 1 1 d . . . C41 C 1.1470(5) -0.0842(4) 0.1463(2) 0.0489(11) Uani 1 1 d . . . H41 H 1.2313 -0.1368 0.1575 0.059 Uiso 1 1 calc R . . C42 C 1.1071(6) -0.0884(4) 0.0861(2) 0.0600(14) Uani 1 1 d . . . H42 H 1.1595 -0.1441 0.0495 0.072 Uiso 1 1 calc R . . C43 C 0.9750(6) 0.0048(5) 0.0892(2) 0.0566(14) Uani 1 1 d . . . H43 H 0.9227 0.0220 0.0554 0.068 Uiso 1 1 calc R . . C44 C 0.9356(4) 0.0668(4) 0.1509(2) 0.0423(10) Uani 1 1 d . . . H44 H 0.8519 0.1351 0.1657 0.051 Uiso 1 1 calc R . . C111 C 0.5649(16) 1.105(2) 0.1617(6) 0.318(13) Uani 1 1 d . . . H11A H 0.6351 1.0790 0.1887 0.382 Uiso 1 1 calc R . . H11B H 0.4812 1.1631 0.1899 0.382 Uiso 1 1 calc R . . Cl11 Cl 0.5540(4) 0.9798(4) 0.1466(2) 0.2220(18) Uani 1 1 d . . . Cl22 Cl 0.6008(4) 1.1922(3) 0.0828(2) 0.1938(14) Uani 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0524(4) 0.0334(3) 0.0225(3) -0.0074(2) -0.0001(3) -0.0213(3) Cu1 0.0415(3) 0.0328(3) 0.0232(3) -0.0080(2) -0.0003(2) -0.0178(2) F1 0.071(3) 0.218(7) 0.357(12) -0.043(7) 0.014(5) -0.023(4) F2 0.256(7) 0.102(3) 0.192(7) -0.039(4) 0.052(5) -0.091(4) F3 0.272(8) 0.284(9) 0.258(9) 0.045(7) -0.186(7) -0.170(7) F4 0.275(7) 0.163(5) 0.104(4) 0.012(4) -0.022(5) -0.126(5) B1 0.068(5) 0.084(5) 0.100(7) -0.010(5) -0.022(4) -0.031(4) P1 0.0385(6) 0.0292(5) 0.0256(6) -0.0036(4) -0.0034(4) -0.0176(4) P2 0.0353(5) 0.0308(5) 0.0219(5) -0.0031(4) -0.0063(4) -0.0154(4) N1 0.063(2) 0.053(2) 0.034(2) -0.0126(18) -0.0073(18) -0.0305(19) N2 0.047(2) 0.053(2) 0.033(2) -0.0147(18) 0.0066(18) -0.0190(18) N3 0.084(3) 0.064(3) 0.060(3) 0.004(2) -0.030(2) -0.045(2) N4 0.055(3) 0.054(2) 0.094(4) 0.011(3) -0.002(3) -0.022(2) C1 0.048(2) 0.043(2) 0.032(3) -0.007(2) -0.0094(19) -0.022(2) C2 0.046(2) 0.040(2) 0.031(2) -0.0116(19) -0.0121(19) -0.0129(19) C3 0.051(3) 0.047(2) 0.030(2) -0.008(2) -0.0118(19) -0.022(2) C4 0.052(3) 0.034(2) 0.035(3) -0.0042(19) -0.019(2) -0.0177(19) C5 0.057(3) 0.046(2) 0.038(3) -0.002(2) -0.020(2) -0.023(2) C6 0.040(2) 0.049(2) 0.037(3) -0.010(2) 0.001(2) -0.016(2) C7 0.034(2) 0.041(2) 0.028(2) -0.0054(19) -0.0003(17) -0.0041(18) C8 0.035(2) 0.042(2) 0.037(3) -0.011(2) -0.0010(19) -0.0098(18) C9 0.031(2) 0.040(2) 0.035(3) 0.000(2) -0.0015(18) -0.0082(18) C10 0.040(2) 0.042(2) 0.047(3) 0.000(2) 0.001(2) -0.009(2) C11 0.047(2) 0.047(2) 0.036(3) 0.004(2) -0.011(2) -0.023(2) C12 0.058(3) 0.059(3) 0.043(3) 0.012(2) -0.018(2) -0.020(2) C13 0.069(4) 0.113(5) 0.072(5) 0.024(4) -0.035(3) -0.022(4) C14 0.065(4) 0.125(6) 0.106(6) 0.021(5) -0.044(4) -0.014(4) C15 0.047(3) 0.133(6) 0.084(5) 0.013(4) -0.026(3) -0.030(4) C16 0.048(3) 0.085(4) 0.052(3) 0.002(3) -0.007(2) -0.030(3) C17 0.064(3) 0.035(2) 0.035(3) -0.0012(19) -0.008(2) -0.030(2) C18 0.066(3) 0.057(3) 0.060(3) -0.001(2) -0.012(3) -0.043(3) C19 0.111(5) 0.084(4) 0.081(5) -0.001(4) -0.020(4) -0.076(4) C20 0.172(7) 0.085(4) 0.070(4) -0.005(4) -0.027(5) -0.100(5) C21 0.147(6) 0.045(3) 0.063(4) -0.014(3) -0.008(4) -0.054(4) C22 0.088(4) 0.040(2) 0.050(3) -0.011(2) 0.000(3) -0.032(3) C23 0.044(2) 0.0317(19) 0.029(2) -0.0034(17) -0.0019(18) -0.0168(18) C24 0.058(3) 0.055(3) 0.038(3) -0.005(2) -0.005(2) -0.035(2) C25 0.058(3) 0.073(3) 0.066(4) 0.002(3) 0.000(3) -0.043(3) C26 0.065(4) 0.088(4) 0.055(4) 0.003(3) 0.014(3) -0.036(3) C27 0.072(4) 0.099(4) 0.033(3) 0.010(3) 0.000(3) -0.037(3) C28 0.058(3) 0.064(3) 0.031(3) -0.003(2) -0.004(2) -0.029(2) C29 0.041(2) 0.042(2) 0.055(3) -0.002(2) -0.015(2) -0.0127(19) C30 0.052(3) 0.045(2) 0.056(3) 0.011(2) -0.017(2) -0.015(2) C31 0.063(4) 0.060(3) 0.132(7) 0.022(4) -0.040(4) -0.008(3) C32 0.084(5) 0.101(5) 0.185(10) 0.023(6) -0.085(6) -0.022(4) C33 0.061(4) 0.101(5) 0.122(6) 0.007(4) -0.048(4) -0.042(3) C34 0.059(3) 0.078(4) 0.078(4) -0.005(3) -0.027(3) -0.031(3) C35 0.047(2) 0.0337(19) 0.024(2) -0.0039(17) 0.0006(17) -0.0236(18) C36 0.042(2) 0.042(2) 0.045(3) -0.007(2) -0.002(2) -0.019(2) C37 0.050(3) 0.054(3) 0.060(4) -0.022(3) 0.015(2) -0.024(2) C38 0.089(4) 0.051(3) 0.029(3) -0.012(2) 0.020(3) -0.042(3) C39 0.077(3) 0.036(2) 0.021(2) 0.0023(18) -0.005(2) -0.030(2) C40 0.054(2) 0.0293(19) 0.023(2) -0.0016(17) -0.0041(18) -0.0226(18) C41 0.077(3) 0.028(2) 0.033(3) -0.0029(19) -0.003(2) -0.018(2) C42 0.112(4) 0.042(2) 0.028(3) -0.015(2) 0.003(3) -0.040(3) C43 0.108(4) 0.072(3) 0.027(3) 0.001(2) -0.019(3) -0.069(4) C44 0.057(3) 0.054(2) 0.029(2) -0.002(2) -0.008(2) -0.036(2) C111 0.38(2) 0.69(4) 0.113(9) -0.194(16) 0.123(12) -0.46(3) Cl11 0.216(4) 0.231(4) 0.178(4) -0.064(3) 0.075(3) -0.099(3) Cl22 0.214(3) 0.168(3) 0.147(3) 0.003(2) -0.035(3) -0.042(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C44 2.016(4) . ? Fe1 C36 2.022(4) . ? Fe1 C37 2.040(5) . ? Fe1 C39 2.041(4) . ? Fe1 C38 2.043(4) . ? Fe1 C41 2.042(4) . ? Fe1 C40 2.047(4) . ? Fe1 C43 2.048(4) . ? Fe1 C42 2.049(4) . ? Fe1 C35 2.050(4) . ? Cu1 N2 2.051(4) . ? Cu1 N1 2.109(3) . ? Cu1 P2 2.2741(10) . ? Cu1 P1 2.2787(11) . ? F1 B1 1.226(8) . ? F2 B1 1.334(9) . ? F3 B1 1.208(9) . ? F4 B1 1.381(10) . ? P1 C35 1.811(4) . ? P1 C17 1.851(4) . ? P1 C11 1.854(4) . ? P2 C40 1.807(4) . ? P2 C29 1.851(4) . ? P2 C23 1.861(4) . ? N1 C1 1.139(5) . ? N2 C6 1.129(5) . ? N3 C5 1.127(5) . ? N4 C10 1.137(6) . ? C1 C2 1.436(6) . ? C2 C3 1.376(6) . ? C2 C4 1.390(6) . ? C3 C4 1.388(5) 2_766 ? C3 H3 0.9500 . ? C4 C3 1.388(5) 2_766 ? C4 C5 1.452(6) . ? C6 C7 1.431(6) . ? C7 C8 1.387(6) . ? C7 C9 1.395(6) . ? C8 C9 1.387(6) 2_666 ? C8 H8 0.9500 . ? C9 C8 1.387(6) 2_666 ? C9 C10 1.436(6) . ? C11 C16 1.525(6) . ? C11 C12 1.540(6) . ? C11 H11 1.0000 . ? C12 C13 1.525(7) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.487(9) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.510(9) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.521(7) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C22 1.515(6) . ? C17 C18 1.524(6) . ? C17 H17 1.0000 . ? C18 C19 1.531(6) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.500(9) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.505(9) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.523(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.516(6) . ? C23 C28 1.519(6) . ? C23 H23 1.0000 . ? C24 C25 1.524(6) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.509(8) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.519(8) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.513(6) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C34 1.491(7) . ? C29 C30 1.529(6) . ? C29 H29 1.0000 . ? C30 C31 1.506(7) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.435(10) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.521(9) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.527(7) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C39 1.426(6) . ? C35 C36 1.437(6) . ? C36 C37 1.421(6) . ? C36 H36 0.9500 . ? C37 C38 1.398(7) . ? C37 H37 0.9500 . ? C38 C39 1.409(6) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.422(6) . ? C40 C44 1.421(6) . ? C41 C42 1.401(7) . ? C41 H41 0.9500 . ? C42 C43 1.416(7) . ? C42 H42 0.9500 . ? C43 C44 1.399(6) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C111 Cl11 1.610(14) . ? C111 Cl22 1.811(15) . ? C111 H11A 0.9900 . ? C111 H11B 0.9900 . ? 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_3 _geom_angle_publ_flag C44 Fe1 C36 132.82(17) . . ? C44 Fe1 C37 172.4(2) . . ? C36 Fe1 C37 40.97(18) . . ? C44 Fe1 C39 115.45(19) . . ? C36 Fe1 C39 68.92(18) . . ? C37 Fe1 C39 68.2(2) . . ? C44 Fe1 C38 146.9(2) . . ? C36 Fe1 C38 68.2(2) . . ? C37 Fe1 C38 40.1(2) . . ? C39 Fe1 C38 40.36(18) . . ? C44 Fe1 C41 68.15(19) . . ? C36 Fe1 C41 114.29(19) . . ? C37 Fe1 C41 109.1(2) . . ? C39 Fe1 C41 172.16(17) . . ? C38 Fe1 C41 133.03(19) . . ? C44 Fe1 C40 40.93(16) . . ? C36 Fe1 C40 108.14(17) . . ? C37 Fe1 C40 132.5(2) . . ? C39 Fe1 C40 146.42(16) . . ? C38 Fe1 C40 171.7(2) . . ? C41 Fe1 C40 40.70(16) . . ? C44 Fe1 C43 40.27(17) . . ? C36 Fe1 C43 172.43(19) . . ? C37 Fe1 C43 146.2(2) . . ? C39 Fe1 C43 110.01(19) . . ? C38 Fe1 C43 116.2(2) . . ? C41 Fe1 C43 67.8(2) . . ? C40 Fe1 C43 68.35(17) . . ? C44 Fe1 C42 67.9(2) . . ? C36 Fe1 C42 145.5(2) . . ? C37 Fe1 C42 114.9(2) . . ? C39 Fe1 C42 133.53(19) . . ? C38 Fe1 C42 110.26(18) . . ? C41 Fe1 C42 40.06(19) . . ? C40 Fe1 C42 68.18(17) . . ? C43 Fe1 C42 40.5(2) . . ? C44 Fe1 C35 109.16(17) . . ? C36 Fe1 C35 41.33(16) . . ? C37 Fe1 C35 68.85(17) . . ? C39 Fe1 C35 40.79(16) . . ? C38 Fe1 C35 68.20(16) . . ? C41 Fe1 C35 146.10(17) . . ? C40 Fe1 C35 114.42(15) . . ? C43 Fe1 C35 133.1(2) . . ? C42 Fe1 C35 172.7(2) . . ? N2 Cu1 N1 86.70(15) . . ? N2 Cu1 P2 112.86(11) . . ? N1 Cu1 P2 110.63(11) . . ? N2 Cu1 P1 111.95(11) . . ? N1 Cu1 P1 114.35(11) . . ? P2 Cu1 P1 116.66(4) . . ? F3 B1 F1 119.7(10) . . ? F3 B1 F2 110.8(8) . . ? F1 B1 F2 109.4(7) . . ? F3 B1 F4 104.5(7) . . ? F1 B1 F4 105.4(8) . . ? F2 B1 F4 105.9(7) . . ? C35 P1 C17 104.47(18) . . ? C35 P1 C11 102.5(2) . . ? C17 P1 C11 106.4(2) . . ? C35 P1 Cu1 111.11(13) . . ? C17 P1 Cu1 112.85(15) . . ? C11 P1 Cu1 118.27(14) . . ? C40 P2 C29 103.1(2) . . ? C40 P2 C23 103.05(17) . . ? C29 P2 C23 106.6(2) . . ? C40 P2 Cu1 109.33(13) . . ? C29 P2 Cu1 117.35(13) . . ? C23 P2 Cu1 115.74(12) . . ? C1 N1 Cu1 164.4(4) . . ? C6 N2 Cu1 161.5(4) . . ? N1 C1 C2 174.9(5) . . ? C3 C2 C4 120.7(4) . . ? C3 C2 C1 119.9(4) . . ? C4 C2 C1 119.3(4) . . ? C2 C3 C4 118.5(4) . 2_766 ? C2 C3 H3 120.8 . . ? C4 C3 H3 120.8 2_766 . ? C3 C4 C2 120.8(4) 2_766 . ? C3 C4 C5 118.8(4) 2_766 . ? C2 C4 C5 120.4(4) . . ? N3 C5 C4 178.0(5) . . ? N2 C6 C7 174.2(5) . . ? C8 C7 C9 121.1(4) . . ? C8 C7 C6 120.4(4) . . ? C9 C7 C6 118.5(4) . . ? C9 C8 C7 118.4(4) 2_666 . ? C9 C8 H8 120.8 2_666 . ? C7 C8 H8 120.8 . . ? C8 C9 C7 120.5(4) 2_666 . ? C8 C9 C10 118.5(4) 2_666 . ? C7 C9 C10 120.9(4) . . ? N4 C10 C9 177.5(5) . . ? C16 C11 C12 111.0(4) . . ? C16 C11 P1 113.1(3) . . ? C12 C11 P1 114.5(3) . . ? C16 C11 H11 105.8 . . ? C12 C11 H11 105.8 . . ? P1 C11 H11 105.8 . . ? C13 C12 C11 111.0(4) . . ? C13 C12 H12A 109.4 . . ? C11 C12 H12A 109.4 . . ? C13 C12 H12B 109.4 . . ? C11 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? C14 C13 C12 111.3(5) . . ? C14 C13 H13A 109.4 . . ? C12 C13 H13A 109.4 . . ? C14 C13 H13B 109.4 . . ? C12 C13 H13B 109.4 . . ? H13A C13 H13B 108.0 . . ? C13 C14 C15 112.3(6) . . ? C13 C14 H14A 109.1 . . ? C15 C14 H14A 109.1 . . ? C13 C14 H14B 109.1 . . ? C15 C14 H14B 109.1 . . ? H14A C14 H14B 107.9 . . ? C14 C15 C16 112.4(5) . . ? C14 C15 H15A 109.1 . . ? C16 C15 H15A 109.1 . . ? C14 C15 H15B 109.1 . . ? C16 C15 H15B 109.1 . . ? H15A C15 H15B 107.9 . . ? C15 C16 C11 111.7(5) . . ? C15 C16 H16A 109.3 . . ? C11 C16 H16A 109.3 . . ? C15 C16 H16B 109.3 . . ? C11 C16 H16B 109.3 . . ? H16A C16 H16B 107.9 . . ? C22 C17 C18 111.6(4) . . ? C22 C17 P1 109.3(3) . . ? C18 C17 P1 110.2(3) . . ? C22 C17 H17 108.6 . . ? C18 C17 H17 108.6 . . ? P1 C17 H17 108.6 . . ? C17 C18 C19 111.8(4) . . ? C17 C18 H18A 109.3 . . ? C19 C18 H18A 109.3 . . ? C17 C18 H18B 109.3 . . ? C19 C18 H18B 109.3 . . ? H18A C18 H18B 107.9 . . ? C20 C19 C18 110.6(5) . . ? C20 C19 H19A 109.5 . . ? C18 C19 H19A 109.5 . . ? C20 C19 H19B 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 108.1 . . ? C19 C20 C21 111.0(5) . . ? C19 C20 H20A 109.4 . . ? C21 C20 H20A 109.4 . . ? C19 C20 H20B 109.4 . . ? C21 C20 H20B 109.4 . . ? H20A C20 H20B 108.0 . . ? C20 C21 C22 110.2(5) . . ? C20 C21 H21A 109.6 . . ? C22 C21 H21A 109.6 . . ? C20 C21 H21B 109.6 . . ? C22 C21 H21B 109.6 . . ? H21A C21 H21B 108.1 . . ? C17 C22 C21 112.9(4) . . ? C17 C22 H22A 109.0 . . ? C21 C22 H22A 109.0 . . ? C17 C22 H22B 109.0 . . ? C21 C22 H22B 109.0 . . ? H22A C22 H22B 107.8 . . ? C24 C23 C28 110.7(3) . . ? C24 C23 P2 110.9(3) . . ? C28 C23 P2 110.3(3) . . ? C24 C23 H23 108.3 . . ? C28 C23 H23 108.3 . . ? P2 C23 H23 108.3 . . ? C23 C24 C25 111.9(4) . . ? C23 C24 H24A 109.2 . . ? C25 C24 H24A 109.2 . . ? C23 C24 H24B 109.2 . . ? C25 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? C26 C25 C24 111.6(4) . . ? C26 C25 H25A 109.3 . . ? C24 C25 H25A 109.3 . . ? C26 C25 H25B 109.3 . . ? C24 C25 H25B 109.3 . . ? H25A C25 H25B 108.0 . . ? C25 C26 C27 110.4(4) . . ? C25 C26 H26A 109.6 . . ? C27 C26 H26A 109.6 . . ? C25 C26 H26B 109.6 . . ? C27 C26 H26B 109.6 . . ? H26A C26 H26B 108.1 . . ? C28 C27 C26 111.7(4) . . ? C28 C27 H27A 109.3 . . ? C26 C27 H27A 109.3 . . ? C28 C27 H27B 109.3 . . ? C26 C27 H27B 109.3 . . ? H27A C27 H27B 107.9 . . ? C27 C28 C23 112.3(4) . . ? C27 C28 H28A 109.1 . . ? C23 C28 H28A 109.1 . . ? C27 C28 H28B 109.1 . . ? C23 C28 H28B 109.1 . . ? H28A C28 H28B 107.9 . . ? C34 C29 C30 112.6(4) . . ? C34 C29 P2 113.3(3) . . ? C30 C29 P2 116.5(3) . . ? C34 C29 H29 104.2 . . ? C30 C29 H29 104.2 . . ? P2 C29 H29 104.2 . . ? C31 C30 C29 111.7(4) . . ? C31 C30 H30A 109.3 . . ? C29 C30 H30A 109.3 . . ? C31 C30 H30B 109.3 . . ? C29 C30 H30B 109.3 . . ? H30A C30 H30B 107.9 . . ? C32 C31 C30 114.1(6) . . ? C32 C31 H31A 108.7 . . ? C30 C31 H31A 108.7 . . ? C32 C31 H31B 108.7 . . ? C30 C31 H31B 108.7 . . ? H31A C31 H31B 107.6 . . ? C31 C32 C33 113.4(6) . . ? C31 C32 H32A 108.9 . . ? C33 C32 H32A 108.9 . . ? C31 C32 H32B 108.9 . . ? C33 C32 H32B 108.9 . . ? H32A C32 H32B 107.7 . . ? C32 C33 C34 111.3(5) . . ? C32 C33 H33A 109.4 . . ? C34 C33 H33A 109.4 . . ? C32 C33 H33B 109.4 . . ? C34 C33 H33B 109.4 . . ? H33A C33 H33B 108.0 . . ? C29 C34 C33 112.4(5) . . ? C29 C34 H34A 109.1 . . ? C33 C34 H34A 109.1 . . ? C29 C34 H34B 109.1 . . ? C33 C34 H34B 109.1 . . ? H34A C34 H34B 107.9 . . ? C39 C35 C36 106.8(4) . . ? C39 C35 P1 130.4(3) . . ? C36 C35 P1 122.4(3) . . ? C39 C35 Fe1 69.3(2) . . ? C36 C35 Fe1 68.3(2) . . ? P1 C35 Fe1 122.5(2) . . ? C37 C36 C35 108.0(4) . . ? C37 C36 Fe1 70.2(3) . . ? C35 C36 Fe1 70.4(2) . . ? C37 C36 H36 126.0 . . ? C35 C36 H36 126.0 . . ? Fe1 C36 H36 125.0 . . ? C38 C37 C36 107.9(4) . . ? C38 C37 Fe1 70.1(3) . . ? C36 C37 Fe1 68.8(2) . . ? C38 C37 H37 126.1 . . ? C36 C37 H37 126.1 . . ? Fe1 C37 H37 126.6 . . ? C37 C38 C39 109.2(4) . . ? C37 C38 Fe1 69.9(3) . . ? C39 C38 Fe1 69.7(2) . . ? C37 C38 H38 125.4 . . ? C39 C38 H38 125.4 . . ? Fe1 C38 H38 126.6 . . ? C38 C39 C35 108.1(4) . . ? C38 C39 Fe1 69.9(2) . . ? C35 C39 Fe1 69.9(2) . . ? C38 C39 H39 126.0 . . ? C35 C39 H39 126.0 . . ? Fe1 C39 H39 125.8 . . ? C41 C40 C44 106.2(4) . . ? C41 C40 P2 130.9(3) . . ? C44 C40 P2 122.8(3) . . ? C41 C40 Fe1 69.5(2) . . ? C44 C40 Fe1 68.4(2) . . ? P2 C40 Fe1 125.35(19) . . ? C42 C41 C40 108.8(4) . . ? C42 C41 Fe1 70.2(3) . . ? C40 C41 Fe1 69.8(2) . . ? C42 C41 H41 125.6 . . ? C40 C41 H41 125.6 . . ? Fe1 C41 H41 125.9 . . ? C41 C42 C43 108.1(4) . . ? C41 C42 Fe1 69.7(2) . . ? C43 C42 Fe1 69.7(2) . . ? C41 C42 H42 125.9 . . ? C43 C42 H42 125.9 . . ? Fe1 C42 H42 126.2 . . ? C44 C43 C42 107.5(4) . . ? C44 C43 Fe1 68.6(2) . . ? C42 C43 Fe1 69.8(3) . . ? C44 C43 H43 126.2 . . ? C42 C43 H43 126.2 . . ? Fe1 C43 H43 126.9 . . ? C43 C44 C40 109.3(4) . . ? C43 C44 Fe1 71.1(3) . . ? C40 C44 Fe1 70.7(2) . . ? C43 C44 H44 125.3 . . ? C40 C44 H44 125.3 . . ? Fe1 C44 H44 124.4 . . ? Cl11 C111 Cl22 112.0(6) . . ? Cl11 C111 H11A 109.2 . . ? Cl22 C111 H11A 109.2 . . ? Cl11 C111 H11B 109.2 . . ? Cl22 C111 H11B 109.2 . . ? H11A C111 H11B 107.9 . . ? 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 N2 Cu1 P1 C35 -152.50(17) . . . . ? N1 Cu1 P1 C35 110.94(18) . . . . ? P2 Cu1 P1 C35 -20.35(14) . . . . ? N2 Cu1 P1 C17 90.54(18) . . . . ? N1 Cu1 P1 C17 -6.01(19) . . . . ? P2 Cu1 P1 C17 -137.31(15) . . . . ? N2 Cu1 P1 C11 -34.45(19) . . . . ? N1 Cu1 P1 C11 -131.0(2) . . . . ? P2 Cu1 P1 C11 97.70(16) . . . . ? N2 Cu1 P2 C40 113.53(18) . . . . ? N1 Cu1 P2 C40 -151.20(18) . . . . ? P1 Cu1 P2 C40 -18.20(15) . . . . ? N2 Cu1 P2 C29 -129.6(2) . . . . ? N1 Cu1 P2 C29 -34.4(2) . . . . ? P1 Cu1 P2 C29 98.62(19) . . . . ? N2 Cu1 P2 C23 -2.24(19) . . . . ? N1 Cu1 P2 C23 93.04(18) . . . . ? P1 Cu1 P2 C23 -133.97(14) . . . . ? N2 Cu1 N1 C1 15.1(14) . . . . ? P2 Cu1 N1 C1 -98.1(13) . . . . ? P1 Cu1 N1 C1 127.8(13) . . . . ? N1 Cu1 N2 C6 -12.4(12) . . . . ? P2 Cu1 N2 C6 98.7(12) . . . . ? P1 Cu1 N2 C6 -127.3(11) . . . . ? Cu1 N1 C1 C2 -24(6) . . . . ? N1 C1 C2 C3 -125(5) . . . . ? N1 C1 C2 C4 52(5) . . . . ? C4 C2 C3 C4 -0.9(7) . . . 2_766 ? C1 C2 C3 C4 176.2(4) . . . 2_766 ? C3 C2 C4 C3 0.9(7) . . . 2_766 ? C1 C2 C4 C3 -176.2(4) . . . 2_766 ? C3 C2 C4 C5 178.6(4) . . . . ? C1 C2 C4 C5 1.6(6) . . . . ? C3 C4 C5 N3 140(15) 2_766 . . . ? C2 C4 C5 N3 -38(15) . . . . ? Cu1 N2 C6 C7 -27(6) . . . . ? N2 C6 C7 C8 -102(5) . . . . ? N2 C6 C7 C9 74(5) . . . . ? C9 C7 C8 C9 -1.0(7) . . . 2_666 ? C6 C7 C8 C9 175.5(4) . . . 2_666 ? C8 C7 C9 C8 1.0(7) . . . 2_666 ? C6 C7 C9 C8 -175.5(4) . . . 2_666 ? C8 C7 C9 C10 178.4(4) . . . . ? C6 C7 C9 C10 1.9(6) . . . . ? C8 C9 C10 N4 168(13) 2_666 . . . ? C7 C9 C10 N4 -9(13) . . . . ? C35 P1 C11 C16 155.1(3) . . . . ? C17 P1 C11 C16 -95.5(4) . . . . ? Cu1 P1 C11 C16 32.6(4) . . . . ? C35 P1 C11 C12 -76.4(4) . . . . ? C17 P1 C11 C12 33.0(4) . . . . ? Cu1 P1 C11 C12 161.1(3) . . . . ? C16 C11 C12 C13 -54.5(6) . . . . ? P1 C11 C12 C13 175.9(4) . . . . ? C11 C12 C13 C14 56.1(7) . . . . ? C12 C13 C14 C15 -55.8(8) . . . . ? C13 C14 C15 C16 54.1(9) . . . . ? C14 C15 C16 C11 -52.4(8) . . . . ? C12 C11 C16 C15 52.7(6) . . . . ? P1 C11 C16 C15 -177.0(4) . . . . ? C35 P1 C17 C22 179.1(3) . . . . ? C11 P1 C17 C22 71.1(4) . . . . ? Cu1 P1 C17 C22 -60.1(4) . . . . ? C35 P1 C17 C18 -58.0(4) . . . . ? C11 P1 C17 C18 -165.9(3) . . . . ? Cu1 P1 C17 C18 62.8(3) . . . . ? C22 C17 C18 C19 -51.0(6) . . . . ? P1 C17 C18 C19 -172.6(4) . . . . ? C17 C18 C19 C20 55.1(7) . . . . ? C18 C19 C20 C21 -59.0(7) . . . . ? C19 C20 C21 C22 58.3(6) . . . . ? C18 C17 C22 C21 51.3(6) . . . . ? P1 C17 C22 C21 173.4(4) . . . . ? C20 C21 C22 C17 -54.7(7) . . . . ? C40 P2 C23 C24 -60.1(3) . . . . ? C29 P2 C23 C24 -168.2(3) . . . . ? Cu1 P2 C23 C24 59.2(3) . . . . ? C40 P2 C23 C28 176.8(3) . . . . ? C29 P2 C23 C28 68.7(3) . . . . ? Cu1 P2 C23 C28 -63.9(3) . . . . ? C28 C23 C24 C25 -53.6(5) . . . . ? P2 C23 C24 C25 -176.5(3) . . . . ? C23 C24 C25 C26 55.7(6) . . . . ? C24 C25 C26 C27 -55.8(6) . . . . ? C25 C26 C27 C28 55.4(6) . . . . ? C26 C27 C28 C23 -54.8(6) . . . . ? C24 C23 C28 C27 53.5(5) . . . . ? P2 C23 C28 C27 176.6(3) . . . . ? C40 P2 C29 C34 152.1(4) . . . . ? C23 P2 C29 C34 -99.8(4) . . . . ? Cu1 P2 C29 C34 31.9(4) . . . . ? C40 P2 C29 C30 -74.9(4) . . . . ? C23 P2 C29 C30 33.3(4) . . . . ? Cu1 P2 C29 C30 165.0(3) . . . . ? C34 C29 C30 C31 -50.1(7) . . . . ? P2 C29 C30 C31 176.5(5) . . . . ? C29 C30 C31 C32 51.2(8) . . . . ? C30 C31 C32 C33 -52.8(10) . . . . ? C31 C32 C33 C34 52.0(10) . . . . ? C30 C29 C34 C33 51.1(6) . . . . ? P2 C29 C34 C33 -174.0(4) . . . . ? C32 C33 C34 C29 -51.1(8) . . . . ? C17 P1 C35 C39 -106.6(4) . . . . ? C11 P1 C35 C39 4.2(4) . . . . ? Cu1 P1 C35 C39 131.5(3) . . . . ? C17 P1 C35 C36 80.6(3) . . . . ? C11 P1 C35 C36 -168.6(3) . . . . ? Cu1 P1 C35 C36 -41.4(3) . . . . ? C17 P1 C35 Fe1 164.0(2) . . . . ? C11 P1 C35 Fe1 -85.2(3) . . . . ? Cu1 P1 C35 Fe1 42.0(3) . . . . ? C44 Fe1 C35 C39 -107.1(3) . . . . ? C36 Fe1 C35 C39 118.9(4) . . . . ? C37 Fe1 C35 C39 80.8(3) . . . . ? C38 Fe1 C35 C39 37.6(3) . . . . ? C41 Fe1 C35 C39 173.8(3) . . . . ? C40 Fe1 C35 C39 -151.0(3) . . . . ? C43 Fe1 C35 C39 -68.4(3) . . . . ? C42 Fe1 C35 C39 -41.7(15) . . . . ? C44 Fe1 C35 C36 134.0(3) . . . . ? C37 Fe1 C35 C36 -38.2(3) . . . . ? C39 Fe1 C35 C36 -118.9(4) . . . . ? C38 Fe1 C35 C36 -81.4(3) . . . . ? C41 Fe1 C35 C36 54.9(4) . . . . ? C40 Fe1 C35 C36 90.1(3) . . . . ? C43 Fe1 C35 C36 172.6(3) . . . . ? C42 Fe1 C35 C36 -160.6(14) . . . . ? C44 Fe1 C35 P1 18.4(3) . . . . ? C36 Fe1 C35 P1 -115.5(4) . . . . ? C37 Fe1 C35 P1 -153.7(3) . . . . ? C39 Fe1 C35 P1 125.5(4) . . . . ? C38 Fe1 C35 P1 163.1(3) . . . . ? C41 Fe1 C35 P1 -60.6(4) . . . . ? C40 Fe1 C35 P1 -25.4(3) . . . . ? C43 Fe1 C35 P1 57.1(3) . . . . ? C42 Fe1 C35 P1 83.9(14) . . . . ? C39 C35 C36 C37 1.7(4) . . . . ? P1 C35 C36 C37 176.0(3) . . . . ? Fe1 C35 C36 C37 60.4(3) . . . . ? C39 C35 C36 Fe1 -58.8(3) . . . . ? P1 C35 C36 Fe1 115.5(3) . . . . ? C44 Fe1 C36 C37 173.7(3) . . . . ? C39 Fe1 C36 C37 -80.6(3) . . . . ? C38 Fe1 C36 C37 -37.1(3) . . . . ? C41 Fe1 C36 C37 91.6(3) . . . . ? C40 Fe1 C36 C37 134.9(3) . . . . ? C43 Fe1 C36 C37 -163.9(14) . . . . ? C42 Fe1 C36 C37 57.3(5) . . . . ? C35 Fe1 C36 C37 -118.4(4) . . . . ? C44 Fe1 C36 C35 -67.9(3) . . . . ? C37 Fe1 C36 C35 118.4(4) . . . . ? C39 Fe1 C36 C35 37.8(2) . . . . ? C38 Fe1 C36 C35 81.3(3) . . . . ? C41 Fe1 C36 C35 -150.0(2) . . . . ? C40 Fe1 C36 C35 -106.6(2) . . . . ? C43 Fe1 C36 C35 -45.5(16) . . . . ? C42 Fe1 C36 C35 175.7(3) . . . . ? C35 C36 C37 C38 -1.1(5) . . . . ? Fe1 C36 C37 C38 59.4(3) . . . . ? C35 C36 C37 Fe1 -60.6(3) . . . . ? C44 Fe1 C37 C38 -157.1(13) . . . . ? C36 Fe1 C37 C38 -119.4(4) . . . . ? C39 Fe1 C37 C38 -36.9(3) . . . . ? C41 Fe1 C37 C38 135.2(3) . . . . ? C40 Fe1 C37 C38 174.8(2) . . . . ? C43 Fe1 C37 C38 56.8(5) . . . . ? C42 Fe1 C37 C38 92.3(3) . . . . ? C35 Fe1 C37 C38 -80.9(3) . . . . ? C44 Fe1 C37 C36 -37.7(15) . . . . ? C39 Fe1 C37 C36 82.5(3) . . . . ? C38 Fe1 C37 C36 119.4(4) . . . . ? C41 Fe1 C37 C36 -105.4(3) . . . . ? C40 Fe1 C37 C36 -65.8(3) . . . . ? C43 Fe1 C37 C36 176.2(3) . . . . ? C42 Fe1 C37 C36 -148.3(3) . . . . ? C35 Fe1 C37 C36 38.5(3) . . . . ? C36 C37 C38 C39 0.1(5) . . . . ? Fe1 C37 C38 C39 58.8(3) . . . . ? C36 C37 C38 Fe1 -58.6(3) . . . . ? C44 Fe1 C38 C37 174.6(3) . . . . ? C36 Fe1 C38 C37 38.0(3) . . . . ? C39 Fe1 C38 C37 120.6(4) . . . . ? C41 Fe1 C38 C37 -65.5(4) . . . . ? C40 Fe1 C38 C37 -27.4(12) . . . . ? C43 Fe1 C38 C37 -148.8(3) . . . . ? C42 Fe1 C38 C37 -105.0(3) . . . . ? C35 Fe1 C38 C37 82.6(3) . . . . ? C44 Fe1 C38 C39 54.0(4) . . . . ? C36 Fe1 C38 C39 -82.6(3) . . . . ? C37 Fe1 C38 C39 -120.6(4) . . . . ? C41 Fe1 C38 C39 173.9(3) . . . . ? C40 Fe1 C38 C39 -148.0(10) . . . . ? C43 Fe1 C38 C39 90.6(3) . . . . ? C42 Fe1 C38 C39 134.4(3) . . . . ? C35 Fe1 C38 C39 -38.0(3) . . . . ? C37 C38 C39 C35 0.9(5) . . . . ? Fe1 C38 C39 C35 59.8(3) . . . . ? C37 C38 C39 Fe1 -58.8(3) . . . . ? C36 C35 C39 C38 -1.6(4) . . . . ? P1 C35 C39 C38 -175.3(3) . . . . ? Fe1 C35 C39 C38 -59.7(3) . . . . ? C36 C35 C39 Fe1 58.1(3) . . . . ? P1 C35 C39 Fe1 -115.5(3) . . . . ? C44 Fe1 C39 C38 -150.7(3) . . . . ? C36 Fe1 C39 C38 80.8(3) . . . . ? C37 Fe1 C39 C38 36.6(3) . . . . ? C41 Fe1 C39 C38 -34.9(15) . . . . ? C40 Fe1 C39 C38 172.1(3) . . . . ? C43 Fe1 C39 C38 -107.2(3) . . . . ? C42 Fe1 C39 C38 -67.7(4) . . . . ? C35 Fe1 C39 C38 119.0(4) . . . . ? C44 Fe1 C39 C35 90.3(3) . . . . ? C36 Fe1 C39 C35 -38.3(2) . . . . ? C37 Fe1 C39 C35 -82.4(3) . . . . ? C38 Fe1 C39 C35 -119.0(4) . . . . ? C41 Fe1 C39 C35 -153.9(13) . . . . ? C40 Fe1 C39 C35 53.0(4) . . . . ? C43 Fe1 C39 C35 133.7(3) . . . . ? C42 Fe1 C39 C35 173.3(3) . . . . ? C29 P2 C40 C41 7.7(4) . . . . ? C23 P2 C40 C41 -103.1(4) . . . . ? Cu1 P2 C40 C41 133.2(3) . . . . ? C29 P2 C40 C44 -170.3(3) . . . . ? C23 P2 C40 C44 78.8(3) . . . . ? Cu1 P2 C40 C44 -44.8(3) . . . . ? C29 P2 C40 Fe1 -84.9(3) . . . . ? C23 P2 C40 Fe1 164.2(2) . . . . ? Cu1 P2 C40 Fe1 40.6(3) . . . . ? C44 Fe1 C40 C41 118.0(4) . . . . ? C36 Fe1 C40 C41 -106.4(3) . . . . ? C37 Fe1 C40 C41 -67.5(3) . . . . ? C39 Fe1 C40 C41 174.6(3) . . . . ? C38 Fe1 C40 C41 -43.8(12) . . . . ? C43 Fe1 C40 C41 80.7(3) . . . . ? C42 Fe1 C40 C41 37.0(3) . . . . ? C35 Fe1 C40 C41 -150.5(3) . . . . ? C36 Fe1 C40 C44 135.6(2) . . . . ? C37 Fe1 C40 C44 174.5(3) . . . . ? C39 Fe1 C40 C44 56.6(4) . . . . ? C38 Fe1 C40 C44 -161.8(11) . . . . ? C41 Fe1 C40 C44 -118.0(4) . . . . ? C43 Fe1 C40 C44 -37.3(3) . . . . ? C42 Fe1 C40 C44 -81.0(3) . . . . ? C35 Fe1 C40 C44 91.5(3) . . . . ? C44 Fe1 C40 P2 -115.7(4) . . . . ? C36 Fe1 C40 P2 19.9(3) . . . . ? C37 Fe1 C40 P2 58.8(3) . . . . ? C39 Fe1 C40 P2 -59.1(4) . . . . ? C38 Fe1 C40 P2 82.5(12) . . . . ? C41 Fe1 C40 P2 126.3(4) . . . . ? C43 Fe1 C40 P2 -153.0(3) . . . . ? C42 Fe1 C40 P2 163.3(3) . . . . ? C35 Fe1 C40 P2 -24.2(3) . . . . ? C44 C40 C41 C42 -0.9(5) . . . . ? P2 C40 C41 C42 -179.1(3) . . . . ? Fe1 C40 C41 C42 -59.6(3) . . . . ? C44 C40 C41 Fe1 58.7(3) . . . . ? P2 C40 C41 Fe1 -119.5(3) . . . . ? C44 Fe1 C41 C42 81.3(3) . . . . ? C36 Fe1 C41 C42 -150.3(3) . . . . ? C37 Fe1 C41 C42 -106.3(3) . . . . ? C39 Fe1 C41 C42 -37.6(16) . . . . ? C38 Fe1 C41 C42 -68.0(4) . . . . ? C40 Fe1 C41 C42 119.8(4) . . . . ? C43 Fe1 C41 C42 37.7(3) . . . . ? C35 Fe1 C41 C42 173.4(3) . . . . ? C44 Fe1 C41 C40 -38.5(2) . . . . ? C36 Fe1 C41 C40 89.9(3) . . . . ? C37 Fe1 C41 C40 133.9(3) . . . . ? C39 Fe1 C41 C40 -157.4(13) . . . . ? C38 Fe1 C41 C40 172.2(3) . . . . ? C43 Fe1 C41 C40 -82.1(3) . . . . ? C42 Fe1 C41 C40 -119.8(4) . . . . ? C35 Fe1 C41 C40 53.6(4) . . . . ? C40 C41 C42 C43 0.0(5) . . . . ? Fe1 C41 C42 C43 -59.4(3) . . . . ? C40 C41 C42 Fe1 59.4(3) . . . . ? C44 Fe1 C42 C41 -81.8(3) . . . . ? C36 Fe1 C42 C41 53.0(5) . . . . ? C37 Fe1 C42 C41 90.5(3) . . . . ? C39 Fe1 C42 C41 173.4(3) . . . . ? C38 Fe1 C42 C41 133.7(3) . . . . ? C40 Fe1 C42 C41 -37.6(3) . . . . ? C43 Fe1 C42 C41 -119.3(4) . . . . ? C35 Fe1 C42 C41 -149.8(13) . . . . ? C44 Fe1 C42 C43 37.5(3) . . . . ? C36 Fe1 C42 C43 172.3(3) . . . . ? C37 Fe1 C42 C43 -150.2(3) . . . . ? C39 Fe1 C42 C43 -67.3(4) . . . . ? C38 Fe1 C42 C43 -106.9(3) . . . . ? C41 Fe1 C42 C43 119.3(4) . . . . ? C40 Fe1 C42 C43 81.8(3) . . . . ? C35 Fe1 C42 C43 -30.5(15) . . . . ? C41 C42 C43 C44 0.9(5) . . . . ? Fe1 C42 C43 C44 -58.5(3) . . . . ? C41 C42 C43 Fe1 59.4(3) . . . . ? C36 Fe1 C43 C44 -25.7(16) . . . . ? C37 Fe1 C43 C44 173.4(4) . . . . ? C39 Fe1 C43 C44 -106.1(3) . . . . ? C38 Fe1 C43 C44 -149.7(3) . . . . ? C41 Fe1 C43 C44 81.9(3) . . . . ? C40 Fe1 C43 C44 37.9(3) . . . . ? C42 Fe1 C43 C44 119.2(4) . . . . ? C35 Fe1 C43 C44 -65.8(4) . . . . ? C44 Fe1 C43 C42 -119.2(4) . . . . ? C36 Fe1 C43 C42 -144.9(14) . . . . ? C37 Fe1 C43 C42 54.2(5) . . . . ? C39 Fe1 C43 C42 134.6(3) . . . . ? C38 Fe1 C43 C42 91.1(3) . . . . ? C41 Fe1 C43 C42 -37.3(3) . . . . ? C40 Fe1 C43 C42 -81.3(3) . . . . ? C35 Fe1 C43 C42 174.9(3) . . . . ? C42 C43 C44 C40 -1.5(5) . . . . ? Fe1 C43 C44 C40 -60.7(3) . . . . ? C42 C43 C44 Fe1 59.2(3) . . . . ? C41 C40 C44 C43 1.5(5) . . . . ? P2 C40 C44 C43 179.9(3) . . . . ? Fe1 C40 C44 C43 60.9(3) . . . . ? C41 C40 C44 Fe1 -59.4(3) . . . . ? P2 C40 C44 Fe1 119.0(3) . . . . ? C36 Fe1 C44 C43 175.5(3) . . . . ? C37 Fe1 C44 C43 -151.3(14) . . . . ? C39 Fe1 C44 C43 91.4(3) . . . . ? C38 Fe1 C44 C43 55.9(4) . . . . ? C41 Fe1 C44 C43 -81.0(3) . . . . ? C40 Fe1 C44 C43 -119.3(4) . . . . ? C42 Fe1 C44 C43 -37.7(3) . . . . ? C35 Fe1 C44 C43 135.2(3) . . . . ? C36 Fe1 C44 C40 -65.1(3) . . . . ? C37 Fe1 C44 C40 -31.9(15) . . . . ? C39 Fe1 C44 C40 -149.3(2) . . . . ? C38 Fe1 C44 C40 175.3(3) . . . . ? C41 Fe1 C44 C40 38.3(2) . . . . ? C43 Fe1 C44 C40 119.3(4) . . . . ? C42 Fe1 C44 C40 81.7(3) . . . . ? C35 Fe1 C44 C40 -105.5(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.776 _refine_diff_density_min -0.735 _refine_diff_density_rms 0.088 _database_code_depnum_ccdc_archive 'CCDC 934798'