# 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_Complex-1a_sq_s _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H88 Cu4 Fe2 N4 P4 S4' _chemical_formula_sum 'C56 H88 Cu4 Fe2 N4 P4 S4' _chemical_formula_weight 1435.28 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' _space_group_crystal_system orthorhombic _space_group_IT_number 41 _space_group_name_H-M_alt 'A b a 2' _space_group_name_Hall 'A 2 -2ac' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/2, y+1, z+1/2' 'x+1/2, -y+1, z+1/2' _cell_length_a 32.8531(4) _cell_length_b 32.0553(6) _cell_length_c 21.0880(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 22208.1(6) _cell_formula_units_Z 12 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7434 _cell_measurement_theta_min 3.0232 _cell_measurement_theta_max 32.5154 _exptl_crystal_description Needle _exptl_crystal_colour orange _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.288 _exptl_crystal_F_000 8928 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.330 _exptl_crystal_size_mid 0.260 _exptl_crystal_size_min 0.210 _exptl_absorpt_coefficient_mu 1.742 _shelx_estimated_absorpt_T_min 0.597 _shelx_estimated_absorpt_T_max 0.711 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5971 _exptl_absorpt_correction_T_max 0.7111 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; Displacement parameter restraints (DELU and ISOR) were used for some of the atoms. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 16.0309 _diffrn_reflns_number 77920 _diffrn_reflns_av_unetI/netI 0.0688 _diffrn_reflns_av_R_equivalents 0.0705 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.031 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_point_group_measured_fraction_full 0.981 _reflns_number_total 19194 _reflns_number_gt 14411 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.910 _reflns_Friedel_fraction_max 0.965 _reflns_Friedel_fraction_full 0.965 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'X-calibur S oxford' _computing_cell_refinement 'X-calibur S SAINT' _computing_data_reduction 'X-calibur S SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics 'Oxford SHELXTL' _computing_publication_material 'Oxford SHELXTL' _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+14.4095P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 5557 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack -0.018(6) _chemical_absolute_configuration ? _refine_ls_number_reflns 19194 _refine_ls_number_parameters 1037 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.0772 _refine_ls_R_factor_gt 0.0466 _refine_ls_wR_factor_ref 0.1225 _refine_ls_wR_factor_gt 0.1012 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_restrained_S_all 1.095 _refine_ls_shift/su_max 0.004 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.92501(4) 0.82490(4) 0.78807(6) 0.0579(3) Uani 1 1 d . . . . . Cu2 Cu 0.86236(4) 0.78561(4) 0.69189(7) 0.0678(4) Uani 1 1 d . . . . . Cu3 Cu 0.77522(4) 0.88309(4) 0.83344(7) 0.0625(4) Uani 1 1 d . U . . . Cu4 Cu 0.81838(4) 0.94548(4) 0.73701(6) 0.0542(3) Uani 1 1 d . U . . . Cu5 Cu 0.54704(4) 0.98694(4) 0.65902(5) 0.0499(3) Uani 1 1 d . U . . . Cu6 Cu 0.48553(3) 0.95388(4) 0.88936(5) 0.0468(3) Uani 1 1 d . U . . . Fe1 Fe 0.5000 1.0000 1.09219(8) 0.0423(5) Uani 1 2 d S T P . . Fe2 Fe 0.5000 1.0000 0.45757(8) 0.0421(4) Uani 1 2 d S T P . . Fe3 Fe 0.71337(4) 1.00804(5) 0.84133(6) 0.0499(4) Uani 1 1 d . . . . . Fe4 Fe 0.97893(5) 0.70944(5) 0.69961(7) 0.0603(4) Uani 1 1 d . . . . . S1 S 0.91428(8) 0.84570(8) 0.67782(12) 0.0542(6) Uani 1 1 d . . . . . S2 S 0.86765(9) 0.77502(9) 0.80560(14) 0.0633(7) Uani 1 1 d . . . . . S3 S 0.76581(8) 0.89020(9) 0.71710(13) 0.0574(7) Uani 1 1 d . U . . . S4 S 0.83596(7) 0.93044(8) 0.84764(11) 0.0496(6) Uani 1 1 d . U . . . S5 S 0.51929(7) 1.05672(8) 0.66828(10) 0.0444(6) Uani 1 1 d . U . . . S6 S 0.55595(7) 0.98124(8) 0.88006(10) 0.0417(5) Uani 1 1 d . U . . . P1 P 0.98518(8) 0.79602(8) 0.80880(12) 0.0498(6) Uani 1 1 d . . . . . P2 P 0.87660(9) 0.72660(9) 0.64081(13) 0.0562(7) Uani 1 1 d . . . . . P3 P 0.79604(7) 1.01119(8) 0.72768(12) 0.0438(6) Uani 1 1 d . . . . . P4 P 0.71996(7) 0.89951(9) 0.88869(12) 0.0485(6) Uani 1 1 d . . . . . P5 P 0.58006(7) 0.97400(8) 0.56882(10) 0.0383(5) Uani 1 1 d . . . . . P6 P 0.47633(6) 0.91830(8) 0.97910(11) 0.0370(5) Uani 1 1 d . . . . . N1 N 0.8649(2) 0.9163(3) 0.6930(4) 0.050(2) Uani 1 1 d . . . . . N2 N 0.8052(3) 0.8301(3) 0.8412(4) 0.062(2) Uani 1 1 d . . . . . N3 N 0.7943(3) 0.8494(3) 0.6955(5) 0.073(3) Uani 1 1 d . U . . . N4 N 0.8748(3) 0.8969(3) 0.8389(4) 0.060(2) Uani 1 1 d . U . . . N5 N 0.5219(2) 1.0659(2) 0.8006(4) 0.0433(18) Uani 1 1 d . . . . . N6 N 0.5659(2) 0.9779(2) 0.7473(4) 0.0451(19) Uani 1 1 d . . . . . C1 C 0.8855(3) 0.8871(3) 0.6863(4) 0.043(2) Uani 1 1 d . . . . . C2 C 0.8309(3) 0.8076(3) 0.8274(5) 0.054(3) Uani 1 1 d . . . . . C3 C 0.8144(3) 0.8210(3) 0.6820(4) 0.046(2) Uani 1 1 d . U . . . C4 C 0.9010(2) 0.8733(3) 0.8318(4) 0.0338(19) Uani 1 1 d . U . . . C5 C 1.0283(3) 0.8269(3) 0.7751(5) 0.059(3) Uani 1 1 d . . . . . C6 C 1.0282(3) 0.8202(4) 0.7022(5) 0.073(3) Uani 1 1 d . . . . . H6A H 1.0382 0.7921 0.6925 0.109 Uiso 1 1 calc R U . . . H6B H 1.0459 0.8409 0.6821 0.109 Uiso 1 1 calc R U . . . H6C H 1.0004 0.8233 0.6859 0.109 Uiso 1 1 calc R U . . . C7 C 1.0711(3) 0.8185(4) 0.8028(6) 0.089(4) Uani 1 1 d . . . . . H7A H 1.0707 0.8232 0.8487 0.134 Uiso 1 1 calc R U . . . H7B H 1.0908 0.8374 0.7830 0.134 Uiso 1 1 calc R U . . . H7C H 1.0789 0.7895 0.7941 0.134 Uiso 1 1 calc R U . . . C8 C 1.0185(4) 0.8742(3) 0.7835(6) 0.075(3) Uani 1 1 d . . . . . H8A H 1.0398 0.8908 0.7629 0.112 Uiso 1 1 calc R U . . . H8B H 1.0176 0.8810 0.8288 0.112 Uiso 1 1 calc R U . . . H8C H 0.9921 0.8805 0.7641 0.112 Uiso 1 1 calc R U . . . C9 C 0.9921(4) 0.7893(3) 0.8977(5) 0.062(3) Uani 1 1 d . U . . . C10 C 1.0279(4) 0.7602(4) 0.9149(6) 0.096(5) Uani 1 1 d . U . . . H10A H 1.0241 0.7332 0.8941 0.144 Uiso 1 1 calc R U . . . H10B H 1.0287 0.7563 0.9610 0.144 Uiso 1 1 calc R U . . . H10C H 1.0535 0.7728 0.9006 0.144 Uiso 1 1 calc R U . . . C11 C 0.9997(4) 0.8318(4) 0.9283(5) 0.084(4) Uani 1 1 d . . . . . H11A H 0.9967 0.8295 0.9744 0.127 Uiso 1 1 calc R U . . . H11B H 0.9800 0.8521 0.9119 0.127 Uiso 1 1 calc R U . . . H11C H 1.0274 0.8412 0.9182 0.127 Uiso 1 1 calc R U . . . C12 C 0.9526(4) 0.7708(4) 0.9241(5) 0.080(4) Uani 1 1 d . . . . . H12A H 0.9299 0.7895 0.9147 0.120 Uiso 1 1 calc R U . . . H12B H 0.9551 0.7674 0.9702 0.120 Uiso 1 1 calc R U . . . H12C H 0.9477 0.7435 0.9045 0.120 Uiso 1 1 calc R U . . . C13 C 0.8642(3) 0.7320(3) 0.5537(5) 0.061(3) Uani 1 1 d . . . . . C14 C 0.8821(3) 0.7732(4) 0.5324(5) 0.069(3) Uani 1 1 d . . . . . H14A H 0.8701 0.7959 0.5572 0.104 Uiso 1 1 calc R U . . . H14B H 0.8763 0.7775 0.4873 0.104 Uiso 1 1 calc R U . . . H14C H 0.9117 0.7728 0.5390 0.104 Uiso 1 1 calc R U . . . C15 C 0.8188(3) 0.7349(5) 0.5432(7) 0.103(5) Uani 1 1 d . . . . . H15A H 0.8134 0.7419 0.4987 0.154 Uiso 1 1 calc R U . . . H15B H 0.8074 0.7567 0.5706 0.154 Uiso 1 1 calc R U . . . H15C H 0.8060 0.7081 0.5534 0.154 Uiso 1 1 calc R U . . . C16 C 0.8815(4) 0.6973(4) 0.5105(6) 0.081(4) Uani 1 1 d . . . . . H16A H 0.8750 0.7037 0.4662 0.122 Uiso 1 1 calc R U . . . H16B H 0.8693 0.6705 0.5221 0.122 Uiso 1 1 calc R U . . . H16C H 0.9111 0.6958 0.5157 0.122 Uiso 1 1 calc R U . . . C17 C 0.8487(4) 0.6802(4) 0.6747(6) 0.077(4) Uani 1 1 d . . . . . C18 C 0.8050(4) 0.6948(4) 0.6919(8) 0.107(5) Uani 1 1 d . . . . . H18A H 0.8063 0.7224 0.7118 0.160 Uiso 1 1 calc R U . . . H18B H 0.7927 0.6748 0.7214 0.160 Uiso 1 1 calc R U . . . H18C H 0.7886 0.6964 0.6532 0.160 Uiso 1 1 calc R U . . . C19 C 0.8448(5) 0.6419(4) 0.6318(7) 0.109(5) Uani 1 1 d . . . . . H19A H 0.8371 0.6176 0.6575 0.163 Uiso 1 1 calc R U . . . H19B H 0.8709 0.6365 0.6109 0.163 Uiso 1 1 calc R U . . . H19C H 0.8238 0.6470 0.5997 0.163 Uiso 1 1 calc R U . . . C20 C 0.8697(5) 0.6673(4) 0.7345(7) 0.101(5) Uani 1 1 d . . . . . H20A H 0.8958 0.6541 0.7241 0.151 Uiso 1 1 calc R U . . . H20B H 0.8526 0.6475 0.7577 0.151 Uiso 1 1 calc R U . . . H20C H 0.8746 0.6920 0.7610 0.151 Uiso 1 1 calc R U . . . C21 C 0.9917(3) 0.7429(3) 0.7823(5) 0.056(3) Uani 1 1 d . . . . . C22 C 0.9601(4) 0.7126(3) 0.7920(5) 0.068(3) Uani 1 1 d . . . . . H22 H 0.9330 0.7183 0.8053 0.082 Uiso 1 1 calc R U . . . C23 C 0.9766(5) 0.6720(4) 0.7781(6) 0.085(4) Uani 1 1 d . . . . . H23 H 0.9623 0.6464 0.7814 0.103 Uiso 1 1 calc R U . . . C24 C 1.0168(5) 0.6763(4) 0.7593(6) 0.088(5) Uani 1 1 d . U . . . H24 H 1.0345 0.6542 0.7476 0.106 Uiso 1 1 calc R U . . . C25 C 1.0270(4) 0.7189(4) 0.7603(5) 0.078(4) Uani 1 1 d . . . . . H25 H 1.0527 0.7302 0.7486 0.093 Uiso 1 1 calc R U . . . C26 C 0.9300(3) 0.7150(3) 0.6368(5) 0.054(3) Uani 1 1 d . . . . . C27 C 0.9593(3) 0.7469(4) 0.6273(4) 0.056(3) Uani 1 1 d . . . . . H27 H 0.9541 0.7759 0.6304 0.067 Uiso 1 1 calc R U . . . C28 C 0.9976(3) 0.7287(5) 0.6125(5) 0.070(3) Uani 1 1 d . . . . . H28 H 1.0221 0.7433 0.6037 0.084 Uiso 1 1 calc R U . . . C29 C 0.9928(4) 0.6847(5) 0.6131(5) 0.079(4) Uani 1 1 d . . . . . H29 H 1.0135 0.6647 0.6047 0.094 Uiso 1 1 calc R U . . . C30 C 0.9521(4) 0.6757(4) 0.6282(5) 0.072(4) Uani 1 1 d . . . . . H30 H 0.9408 0.6486 0.6321 0.087 Uiso 1 1 calc R U . . . C31 C 0.8320(3) 1.0496(3) 0.7674(5) 0.056(3) Uani 1 1 d . . . . . C32 C 0.8252(3) 1.0473(4) 0.8385(5) 0.069(3) Uani 1 1 d . . . . . H32A H 0.8466 1.0630 0.8603 0.103 Uiso 1 1 calc R U . . . H32B H 0.8260 1.0181 0.8522 0.103 Uiso 1 1 calc R U . . . H32C H 0.7986 1.0593 0.8489 0.103 Uiso 1 1 calc R U . . . C33 C 0.8757(3) 1.0344(4) 0.7535(6) 0.079(4) Uani 1 1 d . . . . . H33A H 0.8782 1.0050 0.7658 0.119 Uiso 1 1 calc R U . . . H33B H 0.8951 1.0512 0.7777 0.119 Uiso 1 1 calc R U . . . H33C H 0.8813 1.0373 0.7081 0.119 Uiso 1 1 calc R U . . . C34 C 0.8283(4) 1.0949(4) 0.7462(6) 0.081(4) Uani 1 1 d . . . . . H34A H 0.8428 1.1129 0.7763 0.122 Uiso 1 1 calc R U . . . H34B H 0.7995 1.1029 0.7449 0.122 Uiso 1 1 calc R U . . . H34C H 0.8403 1.0981 0.7039 0.122 Uiso 1 1 calc R U . . . C35 C 0.7885(3) 1.0256(4) 0.6427(5) 0.055(3) Uani 1 1 d . . . . . C36 C 0.7638(3) 0.9909(4) 0.6130(5) 0.076(4) Uani 1 1 d . . . . . H36A H 0.7641 0.9939 0.5668 0.114 Uiso 1 1 calc R U . . . H36B H 0.7357 0.9923 0.6284 0.114 Uiso 1 1 calc R U . . . H36C H 0.7757 0.9639 0.6246 0.114 Uiso 1 1 calc R U . . . C37 C 0.7656(4) 1.0664(4) 0.6300(6) 0.086(4) Uani 1 1 d . . . . . H37A H 0.7387 1.0652 0.6499 0.128 Uiso 1 1 calc R U . . . H37B H 0.7626 1.0704 0.5841 0.128 Uiso 1 1 calc R U . . . H37C H 0.7811 1.0898 0.6478 0.128 Uiso 1 1 calc R U . . . C38 C 0.8301(3) 1.0245(5) 0.6085(6) 0.089(4) Uani 1 1 d . . . . . H38A H 0.8261 1.0292 0.5630 0.133 Uiso 1 1 calc R U . . . H38B H 0.8429 0.9972 0.6152 0.133 Uiso 1 1 calc R U . . . H38C H 0.8477 1.0464 0.6257 0.133 Uiso 1 1 calc R U . . . C39 C 0.7245(3) 0.8820(4) 0.9741(5) 0.058(3) Uani 1 1 d . . . . . C40 C 0.7669(3) 0.8963(4) 0.9972(5) 0.073(3) Uani 1 1 d . . . . . H40A H 0.7879 0.8853 0.9688 0.109 Uiso 1 1 calc R U . . . H40B H 0.7716 0.8860 1.0403 0.109 Uiso 1 1 calc R U . . . H40C H 0.7681 0.9269 0.9972 0.109 Uiso 1 1 calc R U . . . C41 C 0.6914(3) 0.8991(4) 1.0189(5) 0.082(4) Uani 1 1 d . . . . . H41A H 0.6998 0.8947 1.0630 0.124 Uiso 1 1 calc R U . . . H41B H 0.6657 0.8846 1.0110 0.124 Uiso 1 1 calc R U . . . H41C H 0.6878 0.9291 1.0112 0.124 Uiso 1 1 calc R U . . . C42 C 0.7237(4) 0.8349(4) 0.9775(6) 0.088(4) Uani 1 1 d . . . . . H42A H 0.7266 0.8261 1.0218 0.131 Uiso 1 1 calc R U . . . H42B H 0.7463 0.8236 0.9524 0.131 Uiso 1 1 calc R U . . . H42C H 0.6979 0.8246 0.9606 0.131 Uiso 1 1 calc R U . . . C43 C 0.6726(3) 0.8770(4) 0.8526(5) 0.063(3) Uani 1 1 d . . . . . C44 C 0.6617(3) 0.9027(4) 0.7943(6) 0.076(4) Uani 1 1 d . . . . . H44A H 0.6390 0.8895 0.7719 0.114 Uiso 1 1 calc R U . . . H44B H 0.6853 0.9044 0.7661 0.114 Uiso 1 1 calc R U . . . H44C H 0.6537 0.9309 0.8075 0.114 Uiso 1 1 calc R U . . . C45 C 0.6344(3) 0.8748(4) 0.8952(6) 0.080(4) Uani 1 1 d . . . . . H45A H 0.6394 0.8556 0.9304 0.120 Uiso 1 1 calc R U . . . H45B H 0.6112 0.8648 0.8702 0.120 Uiso 1 1 calc R U . . . H45C H 0.6284 0.9027 0.9119 0.120 Uiso 1 1 calc R U . . . C46 C 0.6827(4) 0.8332(4) 0.8304(6) 0.084(4) Uani 1 1 d . . . . . H46A H 0.6596 0.8217 0.8068 0.126 Uiso 1 1 calc R U . . . H46B H 0.6883 0.8155 0.8673 0.126 Uiso 1 1 calc R U . . . H46C H 0.7067 0.8340 0.8029 0.126 Uiso 1 1 calc R U . . . C47 C 0.7452(3) 1.0214(3) 0.7578(4) 0.047(2) Uani 1 1 d . . . . . C48 C 0.7266(3) 1.0579(3) 0.7840(5) 0.062(3) Uani 1 1 d . . . . . H48 H 0.7407 1.0823 0.7969 0.075 Uiso 1 1 calc R U . . . C49 C 0.6844(3) 1.0521(4) 0.7876(6) 0.073(4) Uani 1 1 d . . . . . H49 H 0.6652 1.0720 0.8023 0.088 Uiso 1 1 calc R U . . . C50 C 0.6757(3) 1.0116(4) 0.7657(5) 0.067(3) Uani 1 1 d . . . . . H50 H 0.6494 0.9993 0.7636 0.081 Uiso 1 1 calc R U . . . C51 C 0.7130(3) 0.9919(4) 0.7471(4) 0.055(3) Uani 1 1 d . . . . . H51 H 0.7158 0.9645 0.7308 0.065 Uiso 1 1 calc R U . . . C52 C 0.7138(2) 0.9546(3) 0.8997(4) 0.046(2) Uani 1 1 d . . . . . C53 C 0.6795(3) 0.9824(4) 0.9119(5) 0.058(3) Uani 1 1 d . . . . . H53 H 0.6518 0.9745 0.9081 0.070 Uiso 1 1 calc R U . . . C54 C 0.6927(3) 1.0216(4) 0.9297(5) 0.065(3) Uani 1 1 d . . . . . H54 H 0.6758 1.0447 0.9397 0.078 Uiso 1 1 calc R U . . . C55 C 0.7360(3) 1.0214(4) 0.9305(5) 0.058(3) Uani 1 1 d . . . . . H55 H 0.7533 1.0439 0.9422 0.069 Uiso 1 1 calc R U . . . C56 C 0.7486(3) 0.9809(3) 0.9102(4) 0.049(2) Uani 1 1 d . . . . . H56 H 0.7761 0.9725 0.9044 0.059 Uiso 1 1 calc R U . . . C57 C 0.5622(2) 0.9787(3) 0.8023(4) 0.0335(19) Uani 1 1 d . . . . . C58 C 0.5210(2) 1.0624(3) 0.7463(4) 0.036(2) Uani 1 1 d . . . . . C59 C 0.6191(3) 1.0159(3) 0.5507(4) 0.046(2) Uani 1 1 d . . . . . C60 C 0.6393(3) 1.0280(4) 0.6134(5) 0.061(3) Uani 1 1 d . . . . . H60A H 0.6187 1.0391 0.6425 0.091 Uiso 1 1 calc R U . . . H60B H 0.6600 1.0493 0.6055 0.091 Uiso 1 1 calc R U . . . H60C H 0.6520 1.0033 0.6324 0.091 Uiso 1 1 calc R U . . . C61 C 0.6523(3) 1.0036(4) 0.5025(5) 0.062(3) Uani 1 1 d . . . . . H61A H 0.6684 0.9804 0.5194 0.094 Uiso 1 1 calc R U . . . H61B H 0.6702 1.0276 0.4948 0.094 Uiso 1 1 calc R U . . . H61C H 0.6395 0.9952 0.4625 0.094 Uiso 1 1 calc R U . . . C62 C 0.5969(3) 1.0539(3) 0.5261(5) 0.056(3) Uani 1 1 d . . . . . H62A H 0.6163 1.0769 0.5206 0.084 Uiso 1 1 calc R U . . . H62B H 0.5758 1.0622 0.5565 0.084 Uiso 1 1 calc R U . . . H62C H 0.5842 1.0474 0.4852 0.084 Uiso 1 1 calc R U . . . C63 C 0.6062(3) 0.9218(3) 0.5728(4) 0.049(2) Uani 1 1 d . . . . . C64 C 0.6420(3) 0.9230(4) 0.6186(5) 0.063(3) Uani 1 1 d . . . . . H64A H 0.6514 0.8945 0.6268 0.095 Uiso 1 1 calc R U . . . H64B H 0.6334 0.9359 0.6586 0.095 Uiso 1 1 calc R U . . . H64C H 0.6642 0.9394 0.6000 0.095 Uiso 1 1 calc R U . . . C65 C 0.6187(3) 0.9040(3) 0.5078(5) 0.065(3) Uani 1 1 d . . . . . H65A H 0.6329 0.8774 0.5139 0.098 Uiso 1 1 calc R U . . . H65B H 0.6367 0.9237 0.4863 0.098 Uiso 1 1 calc R U . . . H65C H 0.5943 0.8994 0.4819 0.098 Uiso 1 1 calc R U . . . C66 C 0.5739(3) 0.8915(3) 0.6005(6) 0.071(3) Uani 1 1 d . . . . . H66A H 0.5634 0.9028 0.6405 0.106 Uiso 1 1 calc R U . . . H66B H 0.5865 0.8643 0.6083 0.106 Uiso 1 1 calc R U . . . H66C H 0.5515 0.8883 0.5703 0.106 Uiso 1 1 calc R U . . . C67 C 0.5486(3) 0.9672(3) 0.4989(4) 0.041(2) Uani 1 1 d . . . . . C68 C 0.5556(3) 0.9748(3) 0.4338(4) 0.047(2) Uani 1 1 d . . . . . H68 H 0.5779 0.9901 0.4169 0.056 Uiso 1 1 calc R U . . . C69 C 0.5245(3) 0.9563(3) 0.3980(4) 0.057(3) Uani 1 1 d . . . . . H69 H 0.5228 0.9563 0.3530 0.068 Uiso 1 1 calc R U . . . C70 C 0.4963(3) 0.9375(3) 0.4394(5) 0.051(3) Uani 1 1 d . . . . . H70 H 0.4723 0.9228 0.4278 0.062 Uiso 1 1 calc R U . . . C71 C 0.5105(3) 0.9448(3) 0.5012(5) 0.047(2) Uani 1 1 d . . . . . H71 H 0.4971 0.9362 0.5390 0.056 Uiso 1 1 calc R U . . . C72 C 0.5184(3) 0.8802(3) 0.9927(4) 0.043(2) Uani 1 1 d . . . . . C73 C 0.5094(3) 0.8449(3) 1.0408(5) 0.058(3) Uani 1 1 d . . . . . H73A H 0.5343 0.8289 1.0488 0.086 Uiso 1 1 calc R U . . . H73B H 0.4885 0.8263 1.0233 0.086 Uiso 1 1 calc R U . . . H73C H 0.4996 0.8570 1.0806 0.086 Uiso 1 1 calc R U . . . C74 C 0.5562(3) 0.9047(3) 1.0172(5) 0.053(3) Uani 1 1 d . . . . . H74A H 0.5624 0.9275 0.9879 0.080 Uiso 1 1 calc R U . . . H74B H 0.5796 0.8858 1.0199 0.080 Uiso 1 1 calc R U . . . H74C H 0.5504 0.9161 1.0593 0.080 Uiso 1 1 calc R U . . . C75 C 0.5293(3) 0.8617(3) 0.9282(5) 0.053(3) Uani 1 1 d . . . . . H75A H 0.5521 0.8422 0.9331 0.079 Uiso 1 1 calc R U . . . H75B H 0.5372 0.8842 0.8992 0.079 Uiso 1 1 calc R U . . . H75C H 0.5057 0.8469 0.9110 0.079 Uiso 1 1 calc R U . . . C76 C 0.4263(3) 0.8892(3) 0.9780(5) 0.049(2) Uani 1 1 d . . . . . C77 C 0.4270(3) 0.8532(4) 0.9323(6) 0.068(3) Uani 1 1 d . . . . . H77A H 0.4380 0.8625 0.8915 0.103 Uiso 1 1 calc R U . . . H77B H 0.3993 0.8427 0.9262 0.103 Uiso 1 1 calc R U . . . H77C H 0.4442 0.8309 0.9494 0.103 Uiso 1 1 calc R U . . . C78 C 0.3941(3) 0.9210(4) 0.9542(6) 0.069(3) Uani 1 1 d . . . . . H78A H 0.3678 0.9070 0.9492 0.104 Uiso 1 1 calc R U . . . H78B H 0.4027 0.9325 0.9133 0.104 Uiso 1 1 calc R U . . . H78C H 0.3914 0.9437 0.9851 0.104 Uiso 1 1 calc R U . . . C79 C 0.4121(3) 0.8735(4) 1.0442(5) 0.076(4) Uani 1 1 d . . . . . H79A H 0.4315 0.8528 1.0601 0.114 Uiso 1 1 calc R U . . . H79B H 0.3851 0.8607 1.0404 0.114 Uiso 1 1 calc R U . . . H79C H 0.4108 0.8971 1.0737 0.114 Uiso 1 1 calc R U . . . C80 C 0.4700(2) 0.9497(3) 1.0502(4) 0.037(2) Uani 1 1 d . . . . . C81 C 0.4453(2) 0.9868(3) 1.0493(4) 0.044(2) Uani 1 1 d . . . . . H81 H 0.4349 1.0002 1.0126 0.052 Uiso 1 1 calc R U . . . C82 C 0.4391(3) 0.9999(4) 1.1131(5) 0.053(3) Uani 1 1 d . . . . . H82 H 0.4236 1.0235 1.1260 0.064 Uiso 1 1 calc R U . . . C83 C 0.4597(3) 0.9722(4) 1.1539(5) 0.062(3) Uani 1 1 d . . . . . H83 H 0.4605 0.9736 1.1988 0.075 Uiso 1 1 calc R U . . . C84 C 0.4791(3) 0.9416(3) 1.1151(4) 0.048(2) Uani 1 1 d . . . . . H84 H 0.4956 0.9194 1.1302 0.058 Uiso 1 1 calc R U . . . 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 0.0634(7) 0.0508(8) 0.0596(8) -0.0006(6) 0.0083(6) 0.0188(6) Cu2 0.0755(9) 0.0516(9) 0.0763(10) -0.0161(7) 0.0178(8) 0.0104(7) Cu3 0.0516(7) 0.0642(9) 0.0717(9) -0.0057(7) 0.0175(7) 0.0084(6) Cu4 0.0538(7) 0.0544(8) 0.0545(8) -0.0027(6) 0.0061(6) 0.0155(6) Cu5 0.0597(7) 0.0586(8) 0.0316(6) -0.0012(5) 0.0083(5) 0.0055(6) Cu6 0.0586(7) 0.0510(8) 0.0309(6) 0.0069(5) 0.0015(5) 0.0036(6) Fe1 0.0377(9) 0.0582(13) 0.0309(10) 0.000 0.000 0.0004(9) Fe2 0.0540(11) 0.0419(12) 0.0305(10) 0.000 0.000 -0.0038(9) Fe3 0.0413(7) 0.0669(10) 0.0416(8) 0.0044(7) 0.0060(6) 0.0163(7) Fe4 0.0914(11) 0.0469(10) 0.0426(8) -0.0041(7) -0.0005(8) 0.0279(8) S1 0.0611(14) 0.0517(17) 0.0499(15) 0.0008(11) 0.0133(12) 0.0143(13) S2 0.0725(17) 0.0458(17) 0.0717(19) -0.0027(13) 0.0198(14) 0.0081(13) S3 0.0500(14) 0.0601(19) 0.0622(18) -0.0091(13) 0.0059(12) 0.0054(13) S4 0.0503(13) 0.0537(17) 0.0448(14) -0.0066(11) 0.0041(11) 0.0127(12) S5 0.0584(14) 0.0432(15) 0.0317(12) 0.0014(10) 0.0000(10) 0.0007(11) S6 0.0435(12) 0.0485(15) 0.0332(13) 0.0004(10) 0.0002(10) 0.0061(11) P1 0.0673(16) 0.0425(16) 0.0397(14) 0.0023(11) 0.0014(12) 0.0155(13) P2 0.0693(17) 0.0376(16) 0.0618(18) -0.0100(12) 0.0145(14) 0.0006(13) P3 0.0407(12) 0.0489(16) 0.0417(14) 0.0006(11) 0.0056(11) 0.0058(11) P4 0.0370(12) 0.0619(18) 0.0466(15) 0.0018(13) 0.0091(11) 0.0012(12) P5 0.0431(12) 0.0426(15) 0.0292(12) -0.0013(10) 0.0067(10) -0.0022(11) P6 0.0349(11) 0.0441(15) 0.0320(12) 0.0057(10) 0.0029(10) 0.0039(10) N1 0.050(5) 0.049(6) 0.052(5) 0.002(4) 0.004(4) 0.003(4) N2 0.059(5) 0.064(6) 0.065(6) -0.002(5) 0.023(5) 0.007(5) N3 0.072(6) 0.081(7) 0.065(6) -0.012(5) 0.016(5) 0.001(5) N4 0.068(5) 0.065(6) 0.046(5) -0.003(4) 0.002(4) 0.015(4) N5 0.054(5) 0.038(5) 0.038(5) -0.001(3) -0.001(4) -0.006(4) N6 0.037(4) 0.048(5) 0.050(6) 0.000(4) 0.003(4) 0.007(3) C1 0.039(5) 0.050(6) 0.041(5) -0.005(4) 0.008(4) 0.011(5) C2 0.054(6) 0.052(7) 0.056(7) 0.008(5) 0.019(5) -0.007(5) C3 0.045(5) 0.045(6) 0.049(6) -0.010(4) 0.013(4) -0.004(4) C4 0.035(4) 0.030(5) 0.037(5) 0.001(4) 0.001(4) 0.007(3) C5 0.063(6) 0.066(8) 0.048(6) 0.000(5) -0.001(5) 0.013(5) C6 0.070(7) 0.097(10) 0.051(7) 0.008(6) 0.005(6) 0.006(7) C7 0.059(7) 0.111(12) 0.099(10) 0.016(8) -0.019(7) 0.009(7) C8 0.098(8) 0.059(8) 0.067(8) 0.014(6) -0.005(7) 0.000(6) C9 0.106(8) 0.038(6) 0.040(6) 0.001(5) -0.004(6) 0.009(6) C10 0.167(13) 0.053(8) 0.068(8) 0.003(6) -0.042(9) 0.022(8) C11 0.143(12) 0.065(9) 0.045(7) -0.010(6) -0.007(7) 0.005(8) C12 0.123(10) 0.077(9) 0.039(6) 0.010(6) 0.011(7) -0.012(8) C13 0.058(6) 0.050(7) 0.074(8) -0.005(6) -0.001(5) 0.007(5) C14 0.078(8) 0.063(8) 0.068(8) 0.006(6) -0.011(6) 0.003(6) C15 0.069(8) 0.112(13) 0.127(13) -0.027(10) -0.003(8) 0.002(8) C16 0.093(9) 0.076(9) 0.075(9) -0.018(7) -0.001(7) 0.018(7) C17 0.113(10) 0.042(7) 0.077(9) -0.013(6) 0.022(8) -0.014(7) C18 0.097(10) 0.088(11) 0.135(14) -0.007(10) 0.051(10) -0.028(8) C19 0.156(14) 0.057(9) 0.114(12) -0.020(8) 0.036(10) -0.039(9) C20 0.151(13) 0.064(9) 0.087(10) 0.007(7) 0.034(10) -0.037(9) C21 0.083(7) 0.047(6) 0.036(5) 0.005(5) 0.002(5) 0.012(6) C22 0.121(9) 0.040(7) 0.043(6) -0.003(5) 0.006(6) 0.020(6) C23 0.167(14) 0.033(7) 0.056(7) -0.001(5) -0.015(9) 0.017(8) C24 0.147(13) 0.053(9) 0.065(9) -0.012(6) -0.029(8) 0.064(9) C25 0.105(9) 0.068(9) 0.060(8) -0.005(6) -0.013(6) 0.050(7) C26 0.080(7) 0.029(6) 0.053(6) -0.007(4) 0.018(5) 0.019(5) C27 0.058(6) 0.066(8) 0.043(6) 0.012(5) 0.009(5) 0.018(6) C28 0.066(7) 0.104(11) 0.041(6) -0.002(6) 0.010(5) 0.021(7) C29 0.089(9) 0.094(11) 0.053(7) -0.022(7) -0.010(6) 0.052(8) C30 0.120(11) 0.041(7) 0.055(7) -0.014(5) -0.002(7) 0.028(7) C31 0.053(5) 0.056(7) 0.060(7) 0.002(5) 0.008(5) -0.006(5) C32 0.074(7) 0.075(9) 0.057(7) -0.016(6) -0.003(6) -0.010(6) C33 0.040(6) 0.109(11) 0.089(10) -0.016(7) -0.004(6) -0.014(6) C34 0.097(9) 0.060(9) 0.088(9) -0.001(7) 0.001(7) -0.014(7) C35 0.057(6) 0.064(8) 0.045(6) 0.001(5) 0.002(5) 0.007(5) C36 0.074(7) 0.113(11) 0.041(6) 0.010(6) 0.003(6) -0.002(7) C37 0.090(9) 0.093(11) 0.074(9) 0.025(7) -0.005(7) 0.018(8) C38 0.070(7) 0.153(14) 0.043(7) 0.015(7) 0.013(6) -0.016(8) C39 0.049(6) 0.058(8) 0.066(7) 0.012(5) 0.000(5) -0.004(5) C40 0.066(7) 0.095(10) 0.058(7) 0.021(6) -0.006(6) 0.007(7) C41 0.073(8) 0.123(12) 0.051(7) 0.008(7) 0.009(6) 0.001(8) C42 0.097(10) 0.076(10) 0.090(10) 0.024(7) -0.005(8) -0.009(7) C43 0.055(6) 0.073(9) 0.060(7) 0.003(6) 0.005(5) -0.008(6) C44 0.059(6) 0.102(10) 0.068(8) 0.005(7) -0.006(6) -0.017(6) C45 0.046(6) 0.113(11) 0.081(8) 0.000(8) 0.013(6) -0.021(6) C46 0.076(8) 0.094(11) 0.082(9) -0.009(8) -0.006(7) -0.022(7) C47 0.051(5) 0.049(6) 0.039(6) 0.006(4) 0.007(4) 0.011(5) C48 0.062(6) 0.058(7) 0.067(7) 0.013(6) 0.007(6) 0.026(5) C49 0.059(7) 0.095(10) 0.066(8) 0.021(7) 0.015(6) 0.041(7) C50 0.036(5) 0.110(11) 0.056(7) 0.024(7) 0.001(5) 0.011(6) C51 0.037(5) 0.084(8) 0.042(6) 0.011(5) 0.002(4) 0.006(5) C52 0.036(5) 0.067(7) 0.035(5) 0.005(5) 0.009(4) 0.012(5) C53 0.038(5) 0.082(9) 0.053(6) 0.003(6) 0.015(5) 0.017(5) C54 0.071(7) 0.069(9) 0.053(7) 0.002(6) 0.016(6) 0.028(6) C55 0.063(6) 0.067(8) 0.044(6) -0.004(5) 0.004(5) 0.020(6) C56 0.040(5) 0.071(7) 0.037(5) -0.003(5) 0.004(4) 0.009(5) C57 0.032(4) 0.036(5) 0.032(5) 0.005(4) 0.000(4) 0.004(4) C58 0.041(5) 0.031(5) 0.037(6) 0.000(4) -0.003(4) 0.004(4) C59 0.046(5) 0.048(6) 0.043(6) -0.001(4) -0.002(4) -0.003(5) C60 0.054(6) 0.070(8) 0.058(7) -0.008(5) -0.001(5) -0.013(5) C61 0.054(6) 0.061(8) 0.072(8) 0.000(6) 0.010(5) -0.013(5) C62 0.061(6) 0.046(7) 0.060(7) 0.010(5) -0.004(5) -0.012(5) C63 0.049(5) 0.051(7) 0.046(6) -0.004(4) 0.012(4) -0.001(5) C64 0.064(6) 0.064(8) 0.061(7) 0.004(5) 0.000(5) 0.009(6) C65 0.072(7) 0.053(7) 0.071(8) -0.006(6) 0.010(6) 0.010(6) C66 0.072(7) 0.042(7) 0.099(9) 0.016(6) 0.027(7) 0.002(5) C67 0.043(5) 0.040(6) 0.041(5) 0.000(4) 0.009(4) 0.000(4) C68 0.057(6) 0.053(7) 0.030(5) -0.006(4) 0.003(4) 0.000(5) C69 0.086(7) 0.057(7) 0.028(5) -0.008(5) -0.005(5) 0.004(6) C70 0.062(6) 0.046(6) 0.046(6) -0.010(4) -0.002(5) -0.010(5) C71 0.059(6) 0.035(6) 0.046(6) -0.001(4) 0.004(5) -0.012(5) C72 0.045(5) 0.041(6) 0.042(5) 0.008(4) 0.000(4) 0.004(4) C73 0.055(6) 0.059(7) 0.059(7) 0.019(5) -0.001(5) 0.007(5) C74 0.048(5) 0.060(7) 0.051(6) 0.008(5) -0.001(5) 0.013(5) C75 0.052(5) 0.052(7) 0.054(6) 0.005(5) 0.004(5) 0.012(5) C76 0.042(5) 0.046(6) 0.058(6) 0.007(5) 0.002(4) -0.005(4) C77 0.060(6) 0.061(8) 0.084(8) -0.023(6) 0.000(6) -0.003(6) C78 0.033(5) 0.069(8) 0.106(10) -0.004(7) -0.015(5) -0.004(5) C79 0.060(7) 0.089(10) 0.078(9) 0.000(7) 0.022(6) -0.023(7) C80 0.031(4) 0.038(6) 0.041(5) 0.004(4) -0.002(4) -0.002(4) C81 0.031(4) 0.054(7) 0.046(6) -0.002(4) -0.001(4) -0.003(4) C82 0.046(5) 0.072(8) 0.041(6) -0.010(5) 0.014(4) -0.006(5) C83 0.064(6) 0.091(9) 0.031(5) -0.007(6) 0.012(5) -0.012(6) C84 0.054(5) 0.067(7) 0.023(5) 0.005(4) 0.007(4) 0.001(5) _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 C4 1.970(8) . ? Cu1 P1 2.226(3) . ? Cu1 S1 2.444(3) . ? Cu1 S2 2.499(3) . ? Cu2 C3 1.953(10) . ? Cu2 P2 2.226(3) . ? Cu2 S2 2.428(3) . ? Cu2 S1 2.590(3) . ? Cu3 N2 1.970(9) . ? Cu3 P4 2.220(3) . ? Cu3 S3 2.483(3) . ? Cu3 S4 2.525(3) . ? Cu4 N1 2.018(8) . ? Cu4 P3 2.239(3) . ? Cu4 S4 2.451(3) . ? Cu4 S3 2.510(3) . ? Cu5 N6 1.985(8) . ? Cu5 P5 2.229(2) . ? Cu5 S5 2.423(3) . ? Cu5 S5 2.597(3) 2_675 ? Cu6 N5 1.990(8) 2_675 ? Cu6 P6 2.230(2) . ? Cu6 S6 2.482(3) . ? Cu6 S6 2.494(3) 2_675 ? Fe1 C82 2.050(9) . ? Fe1 C82 2.050(9) 2_675 ? Fe1 C84 2.051(10) . ? Fe1 C84 2.051(10) 2_675 ? Fe1 C81 2.055(8) 2_675 ? Fe1 C81 2.055(8) . ? Fe1 C83 2.059(10) . ? Fe1 C83 2.059(10) 2_675 ? Fe1 C80 2.087(9) . ? Fe1 C80 2.087(9) 2_675 ? Fe2 C71 2.026(10) . ? Fe2 C71 2.026(10) 2_675 ? Fe2 C70 2.044(10) 2_675 ? Fe2 C70 2.044(10) . ? Fe2 C69 2.048(10) 2_675 ? Fe2 C69 2.048(10) . ? Fe2 C68 2.060(9) . ? Fe2 C68 2.060(9) 2_675 ? Fe2 C67 2.100(9) . ? Fe2 C67 2.100(9) 2_675 ? Fe3 C50 2.022(11) . ? Fe3 C54 2.031(10) . ? Fe3 C53 2.031(10) . ? Fe3 C49 2.045(11) . ? Fe3 C56 2.051(9) . ? Fe3 C48 2.052(11) . ? Fe3 C51 2.053(10) . ? Fe3 C55 2.067(10) . ? Fe3 C47 2.094(9) . ? Fe3 C52 2.109(9) . ? Fe4 C28 2.033(11) . ? Fe4 C29 2.042(11) . ? Fe4 C27 2.044(10) . ? Fe4 C23 2.046(12) . ? Fe4 C22 2.047(11) . ? Fe4 C30 2.052(11) . ? Fe4 C25 2.056(12) . ? Fe4 C24 2.063(11) . ? Fe4 C21 2.090(10) . ? Fe4 C26 2.091(11) . ? S1 C1 1.638(10) . ? S2 C2 1.662(11) . ? S3 N3 1.670(10) . ? S4 N4 1.677(9) . ? S5 C58 1.655(9) . ? S5 Cu5 2.597(3) 2_675 ? S6 C57 1.654(9) . ? S6 Cu6 2.494(3) 2_675 ? P1 C21 1.805(11) . ? P1 C5 1.868(11) . ? P1 C9 1.900(10) . ? P2 C26 1.795(10) . ? P2 C17 1.888(12) . ? P2 C13 1.890(12) . ? P3 C47 1.815(9) . ? P3 C35 1.867(10) . ? P3 C31 1.900(10) . ? P4 C52 1.792(10) . ? P4 C43 1.878(11) . ? P4 C39 1.892(11) . ? P5 C67 1.815(9) . ? P5 C63 1.881(10) . ? P5 C59 1.894(9) . ? P6 C80 1.817(9) . ? P6 C72 1.867(9) . ? P6 C76 1.891(9) . ? N1 C1 1.165(11) . ? N2 C2 1.147(12) . ? N3 C3 1.161(12) . ? N4 C4 1.156(10) . ? N5 C58 1.153(10) . ? N5 Cu6 1.990(8) 2_675 ? N6 C57 1.166(10) . ? C5 C7 1.547(13) . ? C5 C6 1.553(14) . ? C5 C8 1.559(15) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C11 1.528(15) . ? C9 C12 1.532(15) . ? C9 C10 1.544(15) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C15 1.511(15) . ? C13 C14 1.516(14) . ? C13 C16 1.545(15) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C20 1.495(18) . ? C17 C19 1.531(16) . ? C17 C18 1.552(17) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.438(15) . ? C21 C25 1.469(14) . ? C22 C23 1.440(14) . ? C22 H22 0.9500 . ? C23 C24 1.386(18) . ? C23 H23 0.9500 . ? C24 C25 1.404(17) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.418(14) . ? C26 C30 1.465(13) . ? C27 C28 1.422(14) . ? C27 H27 0.9500 . ? C28 C29 1.420(18) . ? C28 H28 0.9500 . ? C29 C30 1.402(17) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.518(15) . ? C31 C34 1.525(15) . ? C31 C33 1.542(13) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.513(15) . ? C35 C37 1.533(15) . ? C35 C38 1.547(14) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C42 1.510(16) . ? C39 C41 1.541(15) . ? C39 C40 1.546(14) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C46 1.516(16) . ? C43 C44 1.524(15) . ? C43 C45 1.542(13) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.431(13) . ? C47 C51 1.438(14) . ? C48 C49 1.400(14) . ? C48 H48 0.9500 . ? C49 C50 1.409(16) . ? C49 H49 0.9500 . ? C50 C51 1.432(13) . ? C50 H50 0.9500 . ? C51 H51 0.9500 . ? C52 C56 1.437(13) . ? C52 C53 1.459(12) . ? C53 C54 1.381(15) . ? C53 H53 0.9500 . ? C54 C55 1.423(14) . ? C54 H54 0.9500 . ? C55 C56 1.430(14) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C59 C62 1.513(13) . ? C59 C60 1.529(13) . ? C59 C61 1.544(13) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C64 1.524(13) . ? C63 C65 1.541(13) . ? C63 C66 1.553(13) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C68 1.413(12) . ? C67 C71 1.444(12) . ? C68 C69 1.402(13) . ? C68 H68 0.9500 . ? C69 C70 1.410(14) . ? C69 H69 0.9500 . ? C70 C71 1.405(13) . ? C70 H70 0.9500 . ? C71 H71 0.9500 . ? C72 C75 1.526(13) . ? C72 C73 1.549(12) . ? C72 C74 1.556(13) . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 C77 1.504(14) . ? C76 C78 1.552(13) . ? C76 C79 1.554(14) . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 C84 1.425(12) . ? C80 C81 1.442(12) . ? C81 C82 1.423(13) . ? C81 H81 0.9500 . ? C82 C83 1.411(15) . ? C82 H82 0.9500 . ? C83 C84 1.426(14) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? 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 C4 Cu1 P1 126.3(2) . . ? C4 Cu1 S1 99.9(2) . . ? P1 Cu1 S1 115.36(10) . . ? C4 Cu1 S2 97.6(2) . . ? P1 Cu1 S2 111.99(11) . . ? S1 Cu1 S2 101.92(11) . . ? C3 Cu2 P2 127.7(3) . . ? C3 Cu2 S2 104.1(3) . . ? P2 Cu2 S2 110.12(12) . . ? C3 Cu2 S1 95.0(3) . . ? P2 Cu2 S1 115.98(10) . . ? S2 Cu2 S1 99.78(11) . . ? N2 Cu3 P4 124.7(3) . . ? N2 Cu3 S3 102.9(3) . . ? P4 Cu3 S3 113.26(11) . . ? N2 Cu3 S4 96.5(3) . . ? P4 Cu3 S4 116.19(10) . . ? S3 Cu3 S4 99.23(10) . . ? N1 Cu4 P3 130.0(2) . . ? N1 Cu4 S4 99.7(2) . . ? P3 Cu4 S4 110.24(10) . . ? N1 Cu4 S3 96.7(2) . . ? P3 Cu4 S3 115.08(10) . . ? S4 Cu4 S3 100.51(10) . . ? N6 Cu5 P5 128.4(2) . . ? N6 Cu5 S5 100.2(2) . . ? P5 Cu5 S5 115.07(10) . . ? N6 Cu5 S5 96.5(2) . 2_675 ? P5 Cu5 S5 111.86(9) . 2_675 ? S5 Cu5 S5 100.12(8) . 2_675 ? N5 Cu6 P6 128.2(2) 2_675 . ? N5 Cu6 S6 98.7(2) 2_675 . ? P6 Cu6 S6 111.98(9) . . ? N5 Cu6 S6 97.2(2) 2_675 2_675 ? P6 Cu6 S6 114.78(9) . 2_675 ? S6 Cu6 S6 102.03(8) . 2_675 ? C82 Fe1 C82 155.2(6) . 2_675 ? C82 Fe1 C84 67.8(4) . . ? C82 Fe1 C84 106.1(4) 2_675 . ? C82 Fe1 C84 106.1(4) . 2_675 ? C82 Fe1 C84 67.8(4) 2_675 2_675 ? C84 Fe1 C84 152.7(5) . 2_675 ? C82 Fe1 C81 161.5(4) . 2_675 ? C82 Fe1 C81 40.6(4) 2_675 2_675 ? C84 Fe1 C81 125.7(4) . 2_675 ? C84 Fe1 C81 67.9(4) 2_675 2_675 ? C82 Fe1 C81 40.6(4) . . ? C82 Fe1 C81 161.5(4) 2_675 . ? C84 Fe1 C81 67.9(4) . . ? C84 Fe1 C81 125.7(4) 2_675 . ? C81 Fe1 C81 127.8(5) 2_675 . ? C82 Fe1 C83 40.2(4) . . ? C82 Fe1 C83 119.5(4) 2_675 . ? C84 Fe1 C83 40.6(4) . . ? C84 Fe1 C83 117.5(4) 2_675 . ? C81 Fe1 C83 158.3(4) 2_675 . ? C81 Fe1 C83 68.1(4) . . ? C82 Fe1 C83 119.5(4) . 2_675 ? C82 Fe1 C83 40.2(4) 2_675 2_675 ? C84 Fe1 C83 117.5(4) . 2_675 ? C84 Fe1 C83 40.6(4) 2_675 2_675 ? C81 Fe1 C83 68.1(4) 2_675 2_675 ? C81 Fe1 C83 158.3(4) . 2_675 ? C83 Fe1 C83 101.7(6) . 2_675 ? C82 Fe1 C80 68.3(4) . . ? C82 Fe1 C80 123.5(4) 2_675 . ? C84 Fe1 C80 40.3(3) . . ? C84 Fe1 C80 164.4(3) 2_675 . ? C81 Fe1 C80 112.6(4) 2_675 . ? C81 Fe1 C80 40.7(3) . . ? C83 Fe1 C80 68.3(4) . . ? C83 Fe1 C80 155.0(4) 2_675 . ? C82 Fe1 C80 123.5(4) . 2_675 ? C82 Fe1 C80 68.3(4) 2_675 2_675 ? C84 Fe1 C80 164.4(3) . 2_675 ? C84 Fe1 C80 40.3(3) 2_675 2_675 ? C81 Fe1 C80 40.7(3) 2_675 2_675 ? C81 Fe1 C80 112.6(4) . 2_675 ? C83 Fe1 C80 155.0(4) . 2_675 ? C83 Fe1 C80 68.3(4) 2_675 2_675 ? C80 Fe1 C80 129.7(5) . 2_675 ? C71 Fe2 C71 125.9(5) . 2_675 ? C71 Fe2 C70 158.8(4) . 2_675 ? C71 Fe2 C70 40.4(4) 2_675 2_675 ? C71 Fe2 C70 40.4(4) . . ? C71 Fe2 C70 158.8(4) 2_675 . ? C70 Fe2 C70 158.4(6) 2_675 . ? C71 Fe2 C69 160.8(4) . 2_675 ? C71 Fe2 C69 67.2(4) 2_675 2_675 ? C70 Fe2 C69 40.3(4) 2_675 2_675 ? C70 Fe2 C69 122.2(4) . 2_675 ? C71 Fe2 C69 67.2(4) . . ? C71 Fe2 C69 160.8(4) 2_675 . ? C70 Fe2 C69 122.2(4) 2_675 . ? C70 Fe2 C69 40.3(4) . . ? C69 Fe2 C69 104.3(6) 2_675 . ? C71 Fe2 C68 67.5(4) . . ? C71 Fe2 C68 127.2(4) 2_675 . ? C70 Fe2 C68 106.6(4) 2_675 . ? C70 Fe2 C68 67.9(4) . . ? C69 Fe2 C68 117.9(4) 2_675 . ? C69 Fe2 C68 39.9(4) . . ? C71 Fe2 C68 127.2(4) . 2_675 ? C71 Fe2 C68 67.4(4) 2_675 2_675 ? C70 Fe2 C68 67.9(4) 2_675 2_675 ? C70 Fe2 C68 106.6(4) . 2_675 ? C69 Fe2 C68 39.9(4) 2_675 2_675 ? C69 Fe2 C68 117.9(4) . 2_675 ? C68 Fe2 C68 151.8(5) . 2_675 ? C71 Fe2 C67 40.9(3) . . ? C71 Fe2 C67 112.3(4) 2_675 . ? C70 Fe2 C67 121.5(4) 2_675 . ? C70 Fe2 C67 68.5(4) . . ? C69 Fe2 C67 153.6(4) 2_675 . ? C69 Fe2 C67 67.2(4) . . ? C68 Fe2 C67 39.7(3) . . ? C68 Fe2 C67 166.3(3) 2_675 . ? C71 Fe2 C67 112.3(4) . 2_675 ? C71 Fe2 C67 40.9(3) 2_675 2_675 ? C70 Fe2 C67 68.5(4) 2_675 2_675 ? C70 Fe2 C67 121.5(4) . 2_675 ? C69 Fe2 C67 67.2(4) 2_675 2_675 ? C69 Fe2 C67 153.6(4) . 2_675 ? C68 Fe2 C67 166.3(3) . 2_675 ? C68 Fe2 C67 39.7(3) 2_675 2_675 ? C67 Fe2 C67 131.0(5) . 2_675 ? C50 Fe3 C54 120.5(4) . . ? C50 Fe3 C53 105.4(4) . . ? C54 Fe3 C53 39.8(4) . . ? C50 Fe3 C49 40.5(5) . . ? C54 Fe3 C49 101.8(5) . . ? C53 Fe3 C49 115.5(4) . . ? C50 Fe3 C56 158.1(5) . . ? C54 Fe3 C56 68.3(4) . . ? C53 Fe3 C56 67.6(4) . . ? C49 Fe3 C56 161.4(5) . . ? C50 Fe3 C48 67.7(5) . . ? C54 Fe3 C48 116.4(5) . . ? C53 Fe3 C48 149.7(4) . . ? C49 Fe3 C48 40.0(4) . . ? C56 Fe3 C48 128.9(4) . . ? C50 Fe3 C51 41.1(4) . . ? C54 Fe3 C51 160.0(4) . . ? C53 Fe3 C51 127.1(5) . . ? C49 Fe3 C51 68.6(5) . . ? C56 Fe3 C51 125.6(4) . . ? C48 Fe3 C51 68.1(5) . . ? C50 Fe3 C55 157.8(5) . . ? C54 Fe3 C55 40.6(4) . . ? C53 Fe3 C55 67.3(4) . . ? C49 Fe3 C55 121.8(5) . . ? C56 Fe3 C55 40.6(4) . . ? C48 Fe3 C55 107.3(5) . . ? C51 Fe3 C55 159.2(4) . . ? C50 Fe3 C47 68.3(4) . . ? C54 Fe3 C47 153.6(5) . . ? C53 Fe3 C47 166.6(4) . . ? C49 Fe3 C47 68.0(4) . . ? C56 Fe3 C47 113.6(4) . . ? C48 Fe3 C47 40.4(4) . . ? C51 Fe3 C47 40.6(4) . . ? C55 Fe3 C47 122.9(4) . . ? C50 Fe3 C52 120.7(5) . . ? C54 Fe3 C52 68.9(4) . . ? C53 Fe3 C52 41.2(4) . . ? C49 Fe3 C52 152.5(4) . . ? C56 Fe3 C52 40.4(4) . . ? C48 Fe3 C52 167.3(3) . . ? C51 Fe3 C52 111.1(4) . . ? C55 Fe3 C52 68.6(4) . . ? C47 Fe3 C52 130.8(4) . . ? C28 Fe4 C29 40.8(5) . . ? C28 Fe4 C27 40.8(4) . . ? C29 Fe4 C27 68.4(5) . . ? C28 Fe4 C23 157.0(5) . . ? C29 Fe4 C23 120.2(5) . . ? C27 Fe4 C23 159.4(6) . . ? C28 Fe4 C22 159.5(5) . . ? C29 Fe4 C22 159.6(5) . . ? C27 Fe4 C22 125.8(4) . . ? C23 Fe4 C22 41.2(4) . . ? C28 Fe4 C30 68.0(5) . . ? C29 Fe4 C30 40.0(5) . . ? C27 Fe4 C30 68.0(5) . . ? C23 Fe4 C30 105.6(5) . . ? C22 Fe4 C30 126.5(5) . . ? C28 Fe4 C25 106.6(5) . . ? C29 Fe4 C25 116.2(5) . . ? C27 Fe4 C25 128.4(5) . . ? C23 Fe4 C25 67.1(6) . . ? C22 Fe4 C25 68.5(5) . . ? C30 Fe4 C25 149.7(4) . . ? C28 Fe4 C24 121.7(6) . . ? C29 Fe4 C24 102.2(5) . . ? C27 Fe4 C24 161.2(6) . . ? C23 Fe4 C24 39.4(5) . . ? C22 Fe4 C24 68.1(5) . . ? C30 Fe4 C24 115.8(5) . . ? C25 Fe4 C24 39.9(5) . . ? C28 Fe4 C21 122.6(5) . . ? C29 Fe4 C21 154.3(5) . . ? C27 Fe4 C21 112.6(4) . . ? C23 Fe4 C21 68.5(4) . . ? C22 Fe4 C21 40.6(4) . . ? C30 Fe4 C21 165.7(5) . . ? C25 Fe4 C21 41.5(4) . . ? C24 Fe4 C21 68.5(4) . . ? C28 Fe4 C26 68.5(4) . . ? C29 Fe4 C26 68.8(4) . . ? C27 Fe4 C26 40.1(4) . . ? C23 Fe4 C26 122.3(5) . . ? C22 Fe4 C26 111.5(4) . . ? C30 Fe4 C26 41.4(4) . . ? C25 Fe4 C26 166.7(4) . . ? C24 Fe4 C26 153.4(5) . . ? C21 Fe4 C26 129.7(4) . . ? C1 S1 Cu1 101.5(3) . . ? C1 S1 Cu2 102.1(3) . . ? Cu1 S1 Cu2 77.48(9) . . ? C2 S2 Cu2 97.6(4) . . ? C2 S2 Cu1 100.8(4) . . ? Cu2 S2 Cu1 79.54(10) . . ? N3 S3 Cu3 97.4(4) . . ? N3 S3 Cu4 102.3(3) . . ? Cu3 S3 Cu4 79.27(9) . . ? N4 S4 Cu4 101.5(3) . . ? N4 S4 Cu3 101.7(3) . . ? Cu4 S4 Cu3 79.59(9) . . ? C58 S5 Cu5 99.7(3) . . ? C58 S5 Cu5 99.3(3) . 2_675 ? Cu5 S5 Cu5 79.17(8) . 2_675 ? C57 S6 Cu6 100.2(3) . . ? C57 S6 Cu6 100.8(3) . 2_675 ? Cu6 S6 Cu6 77.24(8) . 2_675 ? C21 P1 C5 107.0(5) . . ? C21 P1 C9 100.6(5) . . ? C5 P1 C9 110.1(5) . . ? C21 P1 Cu1 115.9(4) . . ? C5 P1 Cu1 112.2(3) . . ? C9 P1 Cu1 110.3(4) . . ? C26 P2 C17 109.2(6) . . ? C26 P2 C13 100.6(5) . . ? C17 P2 C13 109.6(5) . . ? C26 P2 Cu2 113.8(3) . . ? C17 P2 Cu2 112.6(4) . . ? C13 P2 Cu2 110.3(4) . . ? C47 P3 C35 99.7(4) . . ? C47 P3 C31 107.5(5) . . ? C35 P3 C31 110.2(5) . . ? C47 P3 Cu4 116.1(3) . . ? C35 P3 Cu4 111.1(4) . . ? C31 P3 Cu4 111.5(3) . . ? C52 P4 C43 109.8(5) . . ? C52 P4 C39 100.3(5) . . ? C43 P4 C39 109.7(5) . . ? C52 P4 Cu3 113.2(3) . . ? C43 P4 Cu3 112.0(4) . . ? C39 P4 Cu3 111.4(3) . . ? C67 P5 C63 100.9(4) . . ? C67 P5 C59 107.8(4) . . ? C63 P5 C59 109.3(4) . . ? C67 P5 Cu5 116.0(3) . . ? C63 P5 Cu5 110.5(3) . . ? C59 P5 Cu5 111.7(3) . . ? C80 P6 C72 108.6(4) . . ? C80 P6 C76 100.6(4) . . ? C72 P6 C76 108.9(4) . . ? C80 P6 Cu6 115.6(3) . . ? C72 P6 Cu6 111.4(3) . . ? C76 P6 Cu6 111.1(3) . . ? C1 N1 Cu4 150.3(7) . . ? C2 N2 Cu3 152.5(8) . . ? C3 N3 S3 178.3(10) . . ? C4 N4 S4 178.4(9) . . ? C58 N5 Cu6 154.3(7) . 2_675 ? C57 N6 Cu5 153.8(7) . . ? N1 C1 S1 179.3(10) . . ? N2 C2 S2 178.6(11) . . ? N3 C3 Cu2 152.8(9) . . ? N4 C4 Cu1 151.0(7) . . ? C7 C5 C6 110.5(9) . . ? C7 C5 C8 108.3(9) . . ? C6 C5 C8 104.3(9) . . ? C7 C5 P1 117.0(8) . . ? C6 C5 P1 107.6(8) . . ? C8 C5 P1 108.5(7) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C11 C9 C12 109.4(10) . . ? C11 C9 C10 108.3(10) . . ? C12 C9 C10 108.9(10) . . ? C11 C9 P1 109.6(7) . . ? C12 C9 P1 107.6(8) . . ? C10 C9 P1 113.0(8) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C15 C13 C14 106.7(10) . . ? C15 C13 C16 108.7(10) . . ? C14 C13 C16 108.0(10) . . ? C15 C13 P2 111.2(9) . . ? C14 C13 P2 106.5(7) . . ? C16 C13 P2 115.4(8) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C20 C17 C19 108.4(11) . . ? C20 C17 C18 108.3(11) . . ? C19 C17 C18 107.5(11) . . ? C20 C17 P2 108.2(9) . . ? C19 C17 P2 116.7(9) . . ? C18 C17 P2 107.4(9) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C25 105.2(10) . . ? C22 C21 P1 120.5(8) . . ? C25 C21 P1 133.4(9) . . ? C22 C21 Fe4 68.1(6) . . ? C25 C21 Fe4 68.0(6) . . ? P1 C21 Fe4 135.9(5) . . ? C21 C22 C23 108.0(11) . . ? C21 C22 Fe4 71.3(6) . . ? C23 C22 Fe4 69.4(7) . . ? C21 C22 H22 126.0 . . ? C23 C22 H22 126.0 . . ? Fe4 C22 H22 124.9 . . ? C24 C23 C22 109.1(12) . . ? C24 C23 Fe4 70.9(7) . . ? C22 C23 Fe4 69.5(6) . . ? C24 C23 H23 125.4 . . ? C22 C23 H23 125.4 . . ? Fe4 C23 H23 125.7 . . ? C23 C24 C25 108.7(11) . . ? C23 C24 Fe4 69.6(7) . . ? C25 C24 Fe4 69.8(6) . . ? C23 C24 H24 125.6 . . ? C25 C24 H24 125.6 . . ? Fe4 C24 H24 126.5 . . ? C24 C25 C21 108.9(12) . . ? C24 C25 Fe4 70.3(7) . . ? C21 C25 Fe4 70.5(6) . . ? C24 C25 H25 125.5 . . ? C21 C25 H25 125.5 . . ? Fe4 C25 H25 125.2 . . ? C27 C26 C30 105.3(10) . . ? C27 C26 P2 121.4(7) . . ? C30 C26 P2 132.0(9) . . ? C27 C26 Fe4 68.2(6) . . ? C30 C26 Fe4 67.9(6) . . ? P2 C26 Fe4 137.7(5) . . ? C26 C27 C28 109.7(10) . . ? C26 C27 Fe4 71.7(6) . . ? C28 C27 Fe4 69.2(6) . . ? C26 C27 H27 125.2 . . ? C28 C27 H27 125.2 . . ? Fe4 C27 H27 125.5 . . ? C29 C28 C27 107.9(11) . . ? C29 C28 Fe4 69.9(7) . . ? C27 C28 Fe4 70.0(6) . . ? C29 C28 H28 126.1 . . ? C27 C28 H28 126.1 . . ? Fe4 C28 H28 125.6 . . ? C30 C29 C28 108.1(10) . . ? C30 C29 Fe4 70.4(7) . . ? C28 C29 Fe4 69.3(6) . . ? C30 C29 H29 125.9 . . ? C28 C29 H29 125.9 . . ? Fe4 C29 H29 126.0 . . ? C29 C30 C26 109.0(11) . . ? C29 C30 Fe4 69.6(7) . . ? C26 C30 Fe4 70.7(6) . . ? C29 C30 H30 125.5 . . ? C26 C30 H30 125.5 . . ? Fe4 C30 H30 125.8 . . ? C32 C31 C34 108.8(10) . . ? C32 C31 C33 108.0(9) . . ? C34 C31 C33 108.6(9) . . ? C32 C31 P3 108.2(7) . . ? C34 C31 P3 116.0(8) . . ? C33 C31 P3 106.9(7) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 C37 107.1(9) . . ? C36 C35 C38 105.3(9) . . ? C37 C35 C38 111.8(10) . . ? C36 C35 P3 106.7(7) . . ? C37 C35 P3 116.4(8) . . ? C38 C35 P3 108.9(7) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C42 C39 C41 108.4(10) . . ? C42 C39 C40 107.2(9) . . ? C41 C39 C40 109.6(10) . . ? C42 C39 P4 109.9(8) . . ? C41 C39 P4 115.0(8) . . ? C40 C39 P4 106.4(7) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C46 C43 C44 107.7(10) . . ? C46 C43 C45 108.4(10) . . ? C44 C43 C45 107.6(9) . . ? C46 C43 P4 107.4(7) . . ? C44 C43 P4 108.3(8) . . ? C45 C43 P4 117.1(8) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C48 C47 C51 106.4(8) . . ? C48 C47 P3 132.5(8) . . ? C51 C47 P3 120.3(7) . . ? C48 C47 Fe3 68.2(5) . . ? C51 C47 Fe3 68.2(5) . . ? P3 C47 Fe3 135.8(5) . . ? C49 C48 C47 109.6(11) . . ? C49 C48 Fe3 69.7(6) . . ? C47 C48 Fe3 71.4(6) . . ? C49 C48 H48 125.2 . . ? C47 C48 H48 125.2 . . ? Fe3 C48 H48 125.2 . . ? C48 C49 C50 107.8(10) . . ? C48 C49 Fe3 70.3(6) . . ? C50 C49 Fe3 68.9(6) . . ? C48 C49 H49 126.1 . . ? C50 C49 H49 126.1 . . ? Fe3 C49 H49 126.3 . . ? C49 C50 C51 108.7(10) . . ? C49 C50 Fe3 70.6(7) . . ? C51 C50 Fe3 70.6(5) . . ? C49 C50 H50 125.6 . . ? C51 C50 H50 125.6 . . ? Fe3 C50 H50 124.8 . . ? C50 C51 C47 107.4(10) . . ? C50 C51 Fe3 68.3(6) . . ? C47 C51 Fe3 71.3(6) . . ? C50 C51 H51 126.3 . . ? C47 C51 H51 126.3 . . ? Fe3 C51 H51 125.7 . . ? C56 C52 C53 103.3(9) . . ? C56 C52 P4 120.5(7) . . ? C53 C52 P4 135.4(8) . . ? C56 C52 Fe3 67.6(5) . . ? C53 C52 Fe3 66.5(6) . . ? P4 C52 Fe3 136.5(5) . . ? C54 C53 C52 111.2(9) . . ? C54 C53 Fe3 70.1(6) . . ? C52 C53 Fe3 72.3(5) . . ? C54 C53 H53 124.4 . . ? C52 C53 H53 124.4 . . ? Fe3 C53 H53 124.8 . . ? C53 C54 C55 108.2(9) . . ? C53 C54 Fe3 70.1(6) . . ? C55 C54 Fe3 71.0(6) . . ? C53 C54 H54 125.9 . . ? C55 C54 H54 125.9 . . ? Fe3 C54 H54 124.5 . . ? C54 C55 C56 106.8(10) . . ? C54 C55 Fe3 68.3(6) . . ? C56 C55 Fe3 69.1(6) . . ? C54 C55 H55 126.6 . . ? C56 C55 H55 126.6 . . ? Fe3 C55 H55 127.6 . . ? C55 C56 C52 110.4(8) . . ? C55 C56 Fe3 70.3(6) . . ? C52 C56 Fe3 72.0(5) . . ? C55 C56 H56 124.8 . . ? C52 C56 H56 124.8 . . ? Fe3 C56 H56 124.5 . . ? N6 C57 S6 178.1(9) . . ? N5 C58 S5 179.2(10) . . ? C62 C59 C60 107.5(8) . . ? C62 C59 C61 108.6(8) . . ? C60 C59 C61 109.1(8) . . ? C62 C59 P5 108.3(6) . . ? C60 C59 P5 107.4(7) . . ? C61 C59 P5 115.6(7) . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C59 C62 H62A 109.5 . . ? C59 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C59 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C64 C63 C65 111.6(8) . . ? C64 C63 C66 107.7(9) . . ? C65 C63 C66 106.5(9) . . ? C64 C63 P5 111.0(7) . . ? C65 C63 P5 114.4(7) . . ? C66 C63 P5 105.2(6) . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C63 C65 H65A 109.5 . . ? C63 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C63 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C66 H66A 109.5 . . ? C63 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C63 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C68 C67 C71 105.1(8) . . ? C68 C67 P5 132.6(7) . . ? C71 C67 P5 121.7(7) . . ? C68 C67 Fe2 68.6(5) . . ? C71 C67 Fe2 66.8(5) . . ? P5 C67 Fe2 135.3(5) . . ? C69 C68 C67 109.3(9) . . ? C69 C68 Fe2 69.6(6) . . ? C67 C68 Fe2 71.7(5) . . ? C69 C68 H68 125.3 . . ? C67 C68 H68 125.3 . . ? Fe2 C68 H68 125.0 . . ? C68 C69 C70 109.1(8) . . ? C68 C69 Fe2 70.5(6) . . ? C70 C69 Fe2 69.7(6) . . ? C68 C69 H69 125.5 . . ? C70 C69 H69 125.5 . . ? Fe2 C69 H69 125.9 . . ? C71 C70 C69 106.5(8) . . ? C71 C70 Fe2 69.1(5) . . ? C69 C70 Fe2 70.0(6) . . ? C71 C70 H70 126.7 . . ? C69 C70 H70 126.7 . . ? Fe2 C70 H70 125.7 . . ? C70 C71 C67 109.8(8) . . ? C70 C71 Fe2 70.5(6) . . ? C67 C71 Fe2 72.3(5) . . ? C70 C71 H71 125.1 . . ? C67 C71 H71 125.1 . . ? Fe2 C71 H71 123.7 . . ? C75 C72 C73 110.1(8) . . ? C75 C72 C74 107.7(7) . . ? C73 C72 C74 107.8(8) . . ? C75 C72 P6 106.9(6) . . ? C73 C72 P6 115.9(6) . . ? C74 C72 P6 108.2(6) . . ? C72 C73 H73A 109.5 . . ? C72 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C72 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C72 C74 H74A 109.5 . . ? C72 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C72 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C72 C75 H75A 109.5 . . ? C72 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C72 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C77 C76 C78 108.0(9) . . ? C77 C76 C79 109.3(9) . . ? C78 C76 C79 107.5(9) . . ? C77 C76 P6 111.8(7) . . ? C78 C76 P6 105.8(7) . . ? C79 C76 P6 114.1(7) . . ? C76 C77 H77A 109.5 . . ? C76 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C76 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C76 C78 H78A 109.5 . . ? C76 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C76 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C76 C79 H79A 109.5 . . ? C76 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C76 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C84 C80 C81 106.2(8) . . ? C84 C80 P6 132.0(7) . . ? C81 C80 P6 120.8(6) . . ? C84 C80 Fe1 68.5(5) . . ? C81 C80 Fe1 68.5(5) . . ? P6 C80 Fe1 136.5(4) . . ? C82 C81 C80 108.3(9) . . ? C82 C81 Fe1 69.5(5) . . ? C80 C81 Fe1 70.8(5) . . ? C82 C81 H81 125.9 . . ? C80 C81 H81 125.9 . . ? Fe1 C81 H81 125.4 . . ? C83 C82 C81 108.7(9) . . ? C83 C82 Fe1 70.3(6) . . ? C81 C82 Fe1 69.9(5) . . ? C83 C82 H82 125.7 . . ? C81 C82 H82 125.7 . . ? Fe1 C82 H82 125.7 . . ? C82 C83 C84 107.4(9) . . ? C82 C83 Fe1 69.6(6) . . ? C84 C83 Fe1 69.4(5) . . ? C82 C83 H83 126.3 . . ? C84 C83 H83 126.3 . . ? Fe1 C83 H83 126.3 . . ? C80 C84 C83 109.4(9) . . ? C80 C84 Fe1 71.2(5) . . ? C83 C84 Fe1 70.0(6) . . ? C80 C84 H84 125.3 . . ? C83 C84 H84 125.3 . . ? Fe1 C84 H84 125.0 . . ? 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 C21 P1 C5 C7 -70.2(10) . . . . ? C9 P1 C5 C7 38.3(10) . . . . ? Cu1 P1 C5 C7 161.6(8) . . . . ? C21 P1 C5 C6 54.8(8) . . . . ? C9 P1 C5 C6 163.3(7) . . . . ? Cu1 P1 C5 C6 -73.4(7) . . . . ? C21 P1 C5 C8 167.0(7) . . . . ? C9 P1 C5 C8 -84.4(8) . . . . ? Cu1 P1 C5 C8 38.8(8) . . . . ? C21 P1 C9 C11 164.1(9) . . . . ? C5 P1 C9 C11 51.4(10) . . . . ? Cu1 P1 C9 C11 -73.0(9) . . . . ? C21 P1 C9 C12 -77.1(8) . . . . ? C5 P1 C9 C12 170.2(7) . . . . ? Cu1 P1 C9 C12 45.8(8) . . . . ? C21 P1 C9 C10 43.1(10) . . . . ? C5 P1 C9 C10 -69.5(10) . . . . ? Cu1 P1 C9 C10 166.1(8) . . . . ? C26 P2 C13 C15 170.6(9) . . . . ? C17 P2 C13 C15 55.7(10) . . . . ? Cu2 P2 C13 C15 -68.9(9) . . . . ? C26 P2 C13 C14 -73.6(8) . . . . ? C17 P2 C13 C14 171.5(7) . . . . ? Cu2 P2 C13 C14 47.0(7) . . . . ? C26 P2 C13 C16 46.2(9) . . . . ? C17 P2 C13 C16 -68.8(10) . . . . ? Cu2 P2 C13 C16 166.7(8) . . . . ? C26 P2 C17 C20 50.4(10) . . . . ? C13 P2 C17 C20 159.8(8) . . . . ? Cu2 P2 C17 C20 -77.0(9) . . . . ? C26 P2 C17 C19 -72.1(12) . . . . ? C13 P2 C17 C19 37.2(13) . . . . ? Cu2 P2 C17 C19 160.4(10) . . . . ? C26 P2 C17 C18 167.1(9) . . . . ? C13 P2 C17 C18 -83.5(9) . . . . ? Cu2 P2 C17 C18 39.7(10) . . . . ? C5 P1 C21 C22 -170.3(8) . . . . ? C9 P1 C21 C22 74.7(9) . . . . ? Cu1 P1 C21 C22 -44.2(9) . . . . ? C5 P1 C21 C25 22.5(11) . . . . ? C9 P1 C21 C25 -92.6(11) . . . . ? Cu1 P1 C21 C25 148.5(9) . . . . ? C5 P1 C21 Fe4 -81.1(9) . . . . ? C9 P1 C21 Fe4 163.9(8) . . . . ? Cu1 P1 C21 Fe4 45.0(9) . . . . ? C25 C21 C22 C23 1.8(11) . . . . ? P1 C21 C22 C23 -168.7(7) . . . . ? Fe4 C21 C22 C23 59.9(7) . . . . ? C25 C21 C22 Fe4 -58.1(7) . . . . ? P1 C21 C22 Fe4 131.4(7) . . . . ? C21 C22 C23 C24 -1.1(13) . . . . ? Fe4 C22 C23 C24 60.1(9) . . . . ? C21 C22 C23 Fe4 -61.1(7) . . . . ? C22 C23 C24 C25 -0.2(14) . . . . ? Fe4 C23 C24 C25 59.0(8) . . . . ? C22 C23 C24 Fe4 -59.1(8) . . . . ? C23 C24 C25 C21 1.3(13) . . . . ? Fe4 C24 C25 C21 60.2(7) . . . . ? C23 C24 C25 Fe4 -58.9(9) . . . . ? C22 C21 C25 C24 -1.9(11) . . . . ? P1 C21 C25 C24 166.7(9) . . . . ? Fe4 C21 C25 C24 -60.1(8) . . . . ? C22 C21 C25 Fe4 58.2(7) . . . . ? P1 C21 C25 Fe4 -133.2(9) . . . . ? C17 P2 C26 C27 -165.2(8) . . . . ? C13 P2 C26 C27 79.6(9) . . . . ? Cu2 P2 C26 C27 -38.4(9) . . . . ? C17 P2 C26 C30 29.8(11) . . . . ? C13 P2 C26 C30 -85.4(11) . . . . ? Cu2 P2 C26 C30 156.6(9) . . . . ? C17 P2 C26 Fe4 -73.8(9) . . . . ? C13 P2 C26 Fe4 170.9(8) . . . . ? Cu2 P2 C26 Fe4 52.9(9) . . . . ? C30 C26 C27 C28 0.9(11) . . . . ? P2 C26 C27 C28 -167.6(7) . . . . ? Fe4 C26 C27 C28 58.9(7) . . . . ? C30 C26 C27 Fe4 -58.0(7) . . . . ? P2 C26 C27 Fe4 133.5(7) . . . . ? C26 C27 C28 C29 -0.5(12) . . . . ? Fe4 C27 C28 C29 60.0(7) . . . . ? C26 C27 C28 Fe4 -60.5(7) . . . . ? C27 C28 C29 C30 -0.1(12) . . . . ? Fe4 C28 C29 C30 59.9(8) . . . . ? C27 C28 C29 Fe4 -60.0(7) . . . . ? C28 C29 C30 C26 0.7(13) . . . . ? Fe4 C29 C30 C26 59.9(8) . . . . ? C28 C29 C30 Fe4 -59.2(8) . . . . ? C27 C26 C30 C29 -1.0(12) . . . . ? P2 C26 C30 C29 165.7(8) . . . . ? Fe4 C26 C30 C29 -59.2(8) . . . . ? C27 C26 C30 Fe4 58.2(7) . . . . ? P2 C26 C30 Fe4 -135.0(9) . . . . ? C47 P3 C35 C36 -73.8(8) . . . . ? C31 P3 C35 C36 173.3(7) . . . . ? Cu4 P3 C35 C36 49.2(8) . . . . ? C47 P3 C35 C37 45.6(9) . . . . ? C31 P3 C35 C37 -67.2(9) . . . . ? Cu4 P3 C35 C37 168.6(8) . . . . ? C47 P3 C35 C38 173.0(9) . . . . ? C31 P3 C35 C38 60.1(9) . . . . ? Cu4 P3 C35 C38 -64.0(9) . . . . ? C52 P4 C39 C42 171.6(8) . . . . ? C43 P4 C39 C42 56.2(9) . . . . ? Cu3 P4 C39 C42 -68.3(8) . . . . ? C52 P4 C39 C41 49.0(9) . . . . ? C43 P4 C39 C41 -66.5(10) . . . . ? Cu3 P4 C39 C41 169.0(7) . . . . ? C52 P4 C39 C40 -72.6(8) . . . . ? C43 P4 C39 C40 172.0(8) . . . . ? Cu3 P4 C39 C40 47.5(8) . . . . ? C52 P4 C43 C46 167.1(8) . . . . ? C39 P4 C43 C46 -83.7(9) . . . . ? Cu3 P4 C43 C46 40.5(9) . . . . ? C52 P4 C43 C44 51.0(9) . . . . ? C39 P4 C43 C44 160.3(8) . . . . ? Cu3 P4 C43 C44 -75.5(8) . . . . ? C52 P4 C43 C45 -70.7(10) . . . . ? C39 P4 C43 C45 38.5(11) . . . . ? Cu3 P4 C43 C45 162.7(8) . . . . ? C35 P3 C47 C48 -89.8(10) . . . . ? C31 P3 C47 C48 25.1(11) . . . . ? Cu4 P3 C47 C48 150.8(8) . . . . ? C35 P3 C47 C51 78.5(8) . . . . ? C31 P3 C47 C51 -166.6(7) . . . . ? Cu4 P3 C47 C51 -41.0(8) . . . . ? C35 P3 C47 Fe3 167.5(8) . . . . ? C31 P3 C47 Fe3 -77.6(8) . . . . ? Cu4 P3 C47 Fe3 48.1(9) . . . . ? C51 C47 C48 C49 -1.9(11) . . . . ? P3 C47 C48 C49 167.6(8) . . . . ? Fe3 C47 C48 C49 -59.5(8) . . . . ? C51 C47 C48 Fe3 57.6(6) . . . . ? P3 C47 C48 Fe3 -132.9(9) . . . . ? C47 C48 C49 C50 1.7(13) . . . . ? Fe3 C48 C49 C50 -58.8(8) . . . . ? C47 C48 C49 Fe3 60.5(7) . . . . ? C48 C49 C50 C51 -0.8(13) . . . . ? Fe3 C49 C50 C51 -60.5(7) . . . . ? C48 C49 C50 Fe3 59.7(8) . . . . ? C49 C50 C51 C47 -0.3(12) . . . . ? Fe3 C50 C51 C47 -60.9(7) . . . . ? C49 C50 C51 Fe3 60.5(8) . . . . ? C48 C47 C51 C50 1.3(10) . . . . ? P3 C47 C51 C50 -169.7(7) . . . . ? Fe3 C47 C51 C50 59.0(7) . . . . ? C48 C47 C51 Fe3 -57.7(7) . . . . ? P3 C47 C51 Fe3 131.3(6) . . . . ? C43 P4 C52 C56 -163.1(7) . . . . ? C39 P4 C52 C56 81.5(8) . . . . ? Cu3 P4 C52 C56 -37.3(8) . . . . ? C43 P4 C52 C53 29.8(11) . . . . ? C39 P4 C52 C53 -85.6(10) . . . . ? Cu3 P4 C52 C53 155.6(9) . . . . ? C43 P4 C52 Fe3 -74.4(7) . . . . ? C39 P4 C52 Fe3 170.3(6) . . . . ? Cu3 P4 C52 Fe3 51.5(7) . . . . ? C56 C52 C53 C54 -1.4(11) . . . . ? P4 C52 C53 C54 167.2(8) . . . . ? Fe3 C52 C53 C54 -59.5(8) . . . . ? C56 C52 C53 Fe3 58.1(6) . . . . ? P4 C52 C53 Fe3 -133.3(9) . . . . ? C52 C53 C54 C55 -0.4(12) . . . . ? Fe3 C53 C54 C55 -61.2(7) . . . . ? C52 C53 C54 Fe3 60.8(7) . . . . ? C53 C54 C55 C56 2.0(12) . . . . ? Fe3 C54 C55 C56 -58.6(7) . . . . ? C53 C54 C55 Fe3 60.6(8) . . . . ? C54 C55 C56 C52 -3.0(11) . . . . ? Fe3 C55 C56 C52 -61.1(7) . . . . ? C54 C55 C56 Fe3 58.1(7) . . . . ? C53 C52 C56 C55 2.7(10) . . . . ? P4 C52 C56 C55 -168.1(7) . . . . ? Fe3 C52 C56 C55 60.0(7) . . . . ? C53 C52 C56 Fe3 -57.4(6) . . . . ? P4 C52 C56 Fe3 131.9(6) . . . . ? C67 P5 C59 C62 52.2(7) . . . . ? C63 P5 C59 C62 161.1(6) . . . . ? Cu5 P5 C59 C62 -76.4(7) . . . . ? C67 P5 C59 C60 168.1(7) . . . . ? C63 P5 C59 C60 -83.1(7) . . . . ? Cu5 P5 C59 C60 39.5(7) . . . . ? C67 P5 C59 C61 -69.8(8) . . . . ? C63 P5 C59 C61 39.0(8) . . . . ? Cu5 P5 C59 C61 161.6(6) . . . . ? C67 P5 C63 C64 166.4(7) . . . . ? C59 P5 C63 C64 53.0(7) . . . . ? Cu5 P5 C63 C64 -70.3(7) . . . . ? C67 P5 C63 C65 39.2(8) . . . . ? C59 P5 C63 C65 -74.3(8) . . . . ? Cu5 P5 C63 C65 162.5(6) . . . . ? C67 P5 C63 C66 -77.4(7) . . . . ? C59 P5 C63 C66 169.1(7) . . . . ? Cu5 P5 C63 C66 45.9(7) . . . . ? C63 P5 C67 C68 -89.4(10) . . . . ? C59 P5 C67 C68 25.1(11) . . . . ? Cu5 P5 C67 C68 151.2(8) . . . . ? C63 P5 C67 C71 79.7(8) . . . . ? C59 P5 C67 C71 -165.8(7) . . . . ? Cu5 P5 C67 C71 -39.7(9) . . . . ? C63 P5 C67 Fe2 167.6(6) . . . . ? C59 P5 C67 Fe2 -77.9(7) . . . . ? Cu5 P5 C67 Fe2 48.2(7) . . . . ? C71 C67 C68 C69 -2.6(11) . . . . ? P5 C67 C68 C69 167.8(8) . . . . ? Fe2 C67 C68 C69 -59.6(7) . . . . ? C71 C67 C68 Fe2 57.0(6) . . . . ? P5 C67 C68 Fe2 -132.6(9) . . . . ? C67 C68 C69 C70 1.7(12) . . . . ? Fe2 C68 C69 C70 -59.2(7) . . . . ? C67 C68 C69 Fe2 60.9(7) . . . . ? C68 C69 C70 C71 -0.1(12) . . . . ? Fe2 C69 C70 C71 -59.7(7) . . . . ? C68 C69 C70 Fe2 59.7(7) . . . . ? C69 C70 C71 C67 -1.6(11) . . . . ? Fe2 C70 C71 C67 -61.9(7) . . . . ? C69 C70 C71 Fe2 60.3(7) . . . . ? C68 C67 C71 C70 2.6(11) . . . . ? P5 C67 C71 C70 -169.1(7) . . . . ? Fe2 C67 C71 C70 60.8(7) . . . . ? C68 C67 C71 Fe2 -58.2(6) . . . . ? P5 C67 C71 Fe2 130.1(7) . . . . ? C80 P6 C72 C75 -167.1(6) . . . . ? C76 P6 C72 C75 84.1(7) . . . . ? Cu6 P6 C72 C75 -38.7(7) . . . . ? C80 P6 C72 C73 69.7(8) . . . . ? C76 P6 C72 C73 -39.0(8) . . . . ? Cu6 P6 C72 C73 -161.8(6) . . . . ? C80 P6 C72 C74 -51.4(7) . . . . ? C76 P6 C72 C74 -160.1(6) . . . . ? Cu6 P6 C72 C74 77.1(6) . . . . ? C80 P6 C76 C77 -166.4(8) . . . . ? C72 P6 C76 C77 -52.4(8) . . . . ? Cu6 P6 C76 C77 70.6(8) . . . . ? C80 P6 C76 C78 76.3(7) . . . . ? C72 P6 C76 C78 -169.7(7) . . . . ? Cu6 P6 C76 C78 -46.7(7) . . . . ? C80 P6 C76 C79 -41.7(8) . . . . ? C72 P6 C76 C79 72.4(8) . . . . ? Cu6 P6 C76 C79 -164.6(7) . . . . ? C72 P6 C80 C84 -25.8(10) . . . . ? C76 P6 C80 C84 88.5(9) . . . . ? Cu6 P6 C80 C84 -151.8(8) . . . . ? C72 P6 C80 C81 167.9(7) . . . . ? C76 P6 C80 C81 -77.9(7) . . . . ? Cu6 P6 C80 C81 41.9(7) . . . . ? C72 P6 C80 Fe1 77.5(7) . . . . ? C76 P6 C80 Fe1 -168.2(6) . . . . ? Cu6 P6 C80 Fe1 -48.5(7) . . . . ? C84 C80 C81 C82 -1.3(10) . . . . ? P6 C80 C81 C82 168.1(6) . . . . ? Fe1 C80 C81 C82 -59.6(6) . . . . ? C84 C80 C81 Fe1 58.3(6) . . . . ? P6 C80 C81 Fe1 -132.2(6) . . . . ? C80 C81 C82 C83 0.6(10) . . . . ? Fe1 C81 C82 C83 -59.8(7) . . . . ? C80 C81 C82 Fe1 60.5(6) . . . . ? C81 C82 C83 C84 0.3(11) . . . . ? Fe1 C82 C83 C84 -59.3(7) . . . . ? C81 C82 C83 Fe1 59.6(6) . . . . ? C81 C80 C84 C83 1.5(10) . . . . ? P6 C80 C84 C83 -166.3(7) . . . . ? Fe1 C80 C84 C83 59.8(7) . . . . ? C81 C80 C84 Fe1 -58.3(6) . . . . ? P6 C80 C84 Fe1 133.9(8) . . . . ? C82 C83 C84 C80 -1.2(11) . . . . ? Fe1 C83 C84 C80 -60.6(7) . . . . ? C82 C83 C84 Fe1 59.4(7) . . . . ? _refine_diff_density_max 0.427 _refine_diff_density_min -0.431 _refine_diff_density_rms 0.082 _shelxl_version_number 2013-3 _shelx_res_file ; TITL DU019(Squeeze) in Aba2 CELL 0.71073 32.8531 32.0553 21.0880 90.000 90.000 90.000 ZERR 12.00 0.0004 0.0006 0.0003 0.000 0.000 0.000 LATT -5 SYMM - X, - Y, Z SYMM 1/2 - X, 1/2 + Y, Z SYMM 1/2 + X, 1/2 - Y, Z SFAC C H N P S FE CU UNIT 672 1056 48 48 48 24 48 TEMP -123.0 SIZE 0.21 0.26 0.33 delu 0.005 s3 n3 delu 0.005 s4 n4 delu 0.005 n3 c3 delu 0.005 n4 c4 isor c24 delu c9 c10 delu c35 c26 delu 0.01 cu3 cu4 cu5 cu6 s3 s5 s6 OMIT -3.00 50.00 OMIT 4 2 -2 OMIT 6 2 0 OMIT 3 4 0 OMIT 4 2 2 OMIT 5 4 0 OMIT 2 5 1 OMIT 2 5 -1 acta 50 bond $h conf FMAP 2 PLAN 5 L.S. 16 ABIN more 2 WGHT 0.046100 14.409499 FVAR 0.31181 CU1 7 0.925011 0.824902 0.788073 11.00000 0.06339 0.05077 = 0.05956 -0.00062 0.00829 0.01881 CU2 7 0.862359 0.785606 0.691885 11.00000 0.07547 0.05158 = 0.07631 -0.01605 0.01779 0.01041 CU3 7 0.775220 0.883085 0.833435 11.00000 0.05164 0.06420 = 0.07171 -0.00566 0.01748 0.00841 CU4 7 0.818384 0.945480 0.737013 11.00000 0.05379 0.05436 = 0.05447 -0.00274 0.00611 0.01548 CU5 7 0.547039 0.986944 0.659016 11.00000 0.05970 0.05855 = 0.03159 -0.00122 0.00834 0.00547 CU6 7 0.485534 0.953877 0.889358 11.00000 0.05863 0.05101 = 0.03088 0.00687 0.00150 0.00358 FE1 6 0.500000 1.000000 1.092193 10.50000 0.03767 0.05822 = 0.03091 0.00000 0.00000 0.00036 FE2 6 0.500000 1.000000 0.457574 10.50000 0.05399 0.04194 = 0.03047 0.00000 0.00000 -0.00377 FE3 6 0.713371 1.008035 0.841326 11.00000 0.04126 0.06687 = 0.04165 0.00438 0.00603 0.01632 FE4 6 0.978929 0.709437 0.699607 11.00000 0.09141 0.04692 = 0.04265 -0.00409 -0.00046 0.02786 S1 5 0.914280 0.845702 0.677821 11.00000 0.06113 0.05170 = 0.04992 0.00085 0.01327 0.01434 S2 5 0.867649 0.775016 0.805604 11.00000 0.07253 0.04577 = 0.07165 -0.00275 0.01984 0.00808 S3 5 0.765812 0.890201 0.717100 11.00000 0.05001 0.06009 = 0.06220 -0.00908 0.00591 0.00544 S4 5 0.835956 0.930437 0.847638 11.00000 0.05030 0.05374 = 0.04476 -0.00661 0.00407 0.01271 S5 5 0.519295 1.056721 0.668277 11.00000 0.05837 0.04318 = 0.03168 0.00140 -0.00001 0.00067 S6 5 0.555948 0.981236 0.880058 11.00000 0.04351 0.04846 = 0.03317 0.00044 0.00022 0.00608 P1 4 0.985182 0.796024 0.808800 11.00000 0.06727 0.04249 = 0.03969 0.00233 0.00141 0.01546 P2 4 0.876603 0.726604 0.640806 11.00000 0.06926 0.03757 = 0.06180 -0.00995 0.01450 0.00060 P3 4 0.796044 1.011189 0.727679 11.00000 0.04070 0.04887 = 0.04172 0.00057 0.00560 0.00582 P4 4 0.719965 0.899510 0.888694 11.00000 0.03697 0.06186 = 0.04656 0.00176 0.00908 0.00116 P5 4 0.580063 0.973998 0.568825 11.00000 0.04313 0.04256 = 0.02916 -0.00129 0.00671 -0.00221 P6 4 0.476325 0.918298 0.979096 11.00000 0.03493 0.04412 = 0.03197 0.00567 0.00293 0.00385 N1 3 0.864905 0.916332 0.692987 11.00000 0.04954 0.04928 = 0.05230 0.00158 0.00417 0.00339 N2 3 0.805171 0.830078 0.841223 11.00000 0.05864 0.06355 = 0.06509 -0.00198 0.02334 0.00707 N3 3 0.794273 0.849434 0.695489 11.00000 0.07216 0.08143 = 0.06513 -0.01226 0.01570 0.00143 N4 3 0.874751 0.896905 0.838876 11.00000 0.06809 0.06522 = 0.04552 -0.00344 0.00199 0.01523 N5 3 0.521864 1.065872 0.800650 11.00000 0.05395 0.03805 = 0.03781 -0.00056 -0.00130 -0.00595 N6 3 0.565911 0.977860 0.747349 11.00000 0.03734 0.04785 = 0.05021 0.00038 0.00289 0.00685 C1 1 0.885545 0.887089 0.686345 11.00000 0.03929 0.04979 = 0.04086 -0.00515 0.00845 0.01070 C2 1 0.830872 0.807623 0.827381 11.00000 0.05392 0.05223 = 0.05586 0.00807 0.01865 -0.00661 C3 1 0.814399 0.821011 0.682034 11.00000 0.04529 0.04457 = 0.04890 -0.01008 0.01336 -0.00436 C4 1 0.900954 0.873302 0.831811 11.00000 0.03465 0.02970 = 0.03717 0.00102 0.00059 0.00661 C5 1 1.028270 0.826902 0.775131 11.00000 0.06252 0.06569 = 0.04758 0.00032 -0.00112 0.01261 C6 1 1.028197 0.820159 0.702184 11.00000 0.06982 0.09731 = 0.05079 0.00786 0.00492 0.00598 AFIX 137 H6A 2 1.038216 0.792074 0.692516 11.00000 -1.50000 H6B 2 1.045918 0.840889 0.682072 11.00000 -1.50000 H6C 2 1.000412 0.823260 0.685946 11.00000 -1.50000 AFIX 0 C7 1 1.071097 0.818480 0.802771 11.00000 0.05913 0.11054 = 0.09853 0.01633 -0.01913 0.00850 AFIX 137 H7A 2 1.070705 0.823206 0.848680 11.00000 -1.50000 H7B 2 1.090820 0.837374 0.783006 11.00000 -1.50000 H7C 2 1.078902 0.789524 0.794139 11.00000 -1.50000 AFIX 0 C8 1 1.018539 0.874199 0.783480 11.00000 0.09836 0.05851 = 0.06672 0.01356 -0.00484 0.00003 AFIX 137 H8A 2 1.039775 0.890845 0.762866 11.00000 -1.50000 H8B 2 1.017593 0.881018 0.828757 11.00000 -1.50000 H8C 2 0.992135 0.880459 0.764063 11.00000 -1.50000 AFIX 0 C9 1 0.992100 0.789342 0.897664 11.00000 0.10635 0.03776 = 0.04049 0.00140 -0.00387 0.00871 C10 1 1.027886 0.760235 0.914893 11.00000 0.16742 0.05275 = 0.06767 0.00267 -0.04244 0.02170 AFIX 137 H10A 2 1.024129 0.733180 0.894060 11.00000 -1.50000 H10B 2 1.028744 0.756275 0.960954 11.00000 -1.50000 H10C 2 1.053496 0.772779 0.900598 11.00000 -1.50000 AFIX 0 C11 1 0.999740 0.831838 0.928285 11.00000 0.14308 0.06460 = 0.04541 -0.00990 -0.00668 0.00537 AFIX 137 H11A 2 0.996692 0.829474 0.974374 11.00000 -1.50000 H11B 2 0.980032 0.852101 0.911905 11.00000 -1.50000 H11C 2 1.027394 0.841190 0.918213 11.00000 -1.50000 AFIX 0 C12 1 0.952635 0.770762 0.924142 11.00000 0.12349 0.07677 = 0.03909 0.00963 0.01097 -0.01152 AFIX 137 H12A 2 0.929866 0.789507 0.914675 11.00000 -1.50000 H12B 2 0.955124 0.767377 0.970165 11.00000 -1.50000 H12C 2 0.947671 0.743519 0.904522 11.00000 -1.50000 AFIX 0 C13 1 0.864165 0.731972 0.553705 11.00000 0.05796 0.04974 = 0.07445 -0.00531 -0.00120 0.00742 C14 1 0.882149 0.773209 0.532401 11.00000 0.07766 0.06280 = 0.06753 0.00644 -0.01056 0.00293 AFIX 137 H14A 2 0.870109 0.795948 0.557161 11.00000 -1.50000 H14B 2 0.876288 0.777499 0.487304 11.00000 -1.50000 H14C 2 0.911678 0.772837 0.538967 11.00000 -1.50000 AFIX 0 C15 1 0.818751 0.734916 0.543156 11.00000 0.06856 0.11236 = 0.12666 -0.02701 -0.00269 0.00240 AFIX 137 H15A 2 0.813363 0.741875 0.498690 11.00000 -1.50000 H15B 2 0.807399 0.756695 0.570560 11.00000 -1.50000 H15C 2 0.806044 0.708087 0.553380 11.00000 -1.50000 AFIX 0 C16 1 0.881456 0.697310 0.510480 11.00000 0.09272 0.07571 = 0.07475 -0.01822 -0.00054 0.01755 AFIX 137 H16A 2 0.874979 0.703664 0.466157 11.00000 -1.50000 H16B 2 0.869295 0.670469 0.522145 11.00000 -1.50000 H16C 2 0.911059 0.695816 0.515727 11.00000 -1.50000 AFIX 0 C17 1 0.848718 0.680199 0.674722 11.00000 0.11333 0.04177 = 0.07713 -0.01272 0.02164 -0.01350 C18 1 0.805048 0.694795 0.691862 11.00000 0.09746 0.08811 = 0.13477 -0.00719 0.05066 -0.02778 AFIX 137 H18A 2 0.806298 0.722370 0.711833 11.00000 -1.50000 H18B 2 0.792714 0.674838 0.721361 11.00000 -1.50000 H18C 2 0.788553 0.696394 0.653218 11.00000 -1.50000 AFIX 0 C19 1 0.844761 0.641863 0.631841 11.00000 0.15556 0.05671 = 0.11350 -0.02041 0.03640 -0.03912 AFIX 137 H19A 2 0.837084 0.617597 0.657454 11.00000 -1.50000 H19B 2 0.870868 0.636466 0.610911 11.00000 -1.50000 H19C 2 0.823797 0.646991 0.599712 11.00000 -1.50000 AFIX 0 C20 1 0.869739 0.667342 0.734510 11.00000 0.15070 0.06427 = 0.08711 0.00706 0.03430 -0.03735 AFIX 137 H20A 2 0.895789 0.654120 0.724085 11.00000 -1.50000 H20B 2 0.852585 0.647504 0.757664 11.00000 -1.50000 H20C 2 0.874618 0.691977 0.760960 11.00000 -1.50000 AFIX 0 C21 1 0.991705 0.742894 0.782329 11.00000 0.08338 0.04748 = 0.03634 0.00508 0.00237 0.01217 C22 1 0.960057 0.712582 0.792017 11.00000 0.12065 0.04012 = 0.04304 -0.00335 0.00591 0.02009 AFIX 43 H22 2 0.932989 0.718317 0.805254 11.00000 -1.20000 AFIX 0 C23 1 0.976597 0.672010 0.778132 11.00000 0.16749 0.03289 = 0.05604 -0.00081 -0.01526 0.01715 AFIX 43 H23 2 0.962251 0.646367 0.781381 11.00000 -1.20000 AFIX 0 C24 1 1.016783 0.676325 0.759270 11.00000 0.14683 0.05274 = 0.06526 -0.01190 -0.02859 0.06357 AFIX 43 H24 2 1.034471 0.654174 0.747594 11.00000 -1.20000 AFIX 0 C25 1 1.027040 0.718850 0.760266 11.00000 0.10536 0.06784 = 0.05959 -0.00475 -0.01306 0.04972 AFIX 43 H25 2 1.052667 0.730222 0.748572 11.00000 -1.20000 AFIX 0 C26 1 0.929990 0.714998 0.636782 11.00000 0.07967 0.02898 = 0.05294 -0.00679 0.01751 0.01880 C27 1 0.959304 0.746851 0.627303 11.00000 0.05826 0.06579 = 0.04266 0.01205 0.00909 0.01808 AFIX 43 H27 2 0.954137 0.775939 0.630397 11.00000 -1.20000 AFIX 0 C28 1 0.997607 0.728663 0.612465 11.00000 0.06569 0.10350 = 0.04109 -0.00172 0.01003 0.02089 AFIX 43 H28 2 1.022085 0.743349 0.603702 11.00000 -1.20000 AFIX 0 C29 1 0.992775 0.684652 0.613069 11.00000 0.08919 0.09364 = 0.05337 -0.02173 -0.01043 0.05154 AFIX 43 H29 2 1.013481 0.664711 0.604701 11.00000 -1.20000 AFIX 0 C30 1 0.952148 0.675740 0.628156 11.00000 0.12035 0.04082 = 0.05545 -0.01405 -0.00221 0.02825 AFIX 43 H30 2 0.940801 0.648607 0.632148 11.00000 -1.20000 AFIX 0 C31 1 0.832016 1.049564 0.767376 11.00000 0.05262 0.05566 = 0.06000 0.00181 0.00783 -0.00632 C32 1 0.825201 1.047288 0.838476 11.00000 0.07378 0.07505 = 0.05675 -0.01603 -0.00304 -0.01009 AFIX 137 H32A 2 0.846629 1.062977 0.860303 11.00000 -1.50000 H32B 2 0.825966 1.018085 0.852174 11.00000 -1.50000 H32C 2 0.798606 1.059332 0.848860 11.00000 -1.50000 AFIX 0 C33 1 0.875653 1.034387 0.753490 11.00000 0.04002 0.10929 = 0.08880 -0.01588 -0.00353 -0.01440 AFIX 137 H33A 2 0.878248 1.005035 0.765844 11.00000 -1.50000 H33B 2 0.895098 1.051221 0.777719 11.00000 -1.50000 H33C 2 0.881344 1.037259 0.708081 11.00000 -1.50000 AFIX 0 C34 1 0.828335 1.094911 0.746226 11.00000 0.09668 0.05969 = 0.08760 -0.00138 0.00142 -0.01393 AFIX 137 H34A 2 0.842812 1.112904 0.776275 11.00000 -1.50000 H34B 2 0.799549 1.102882 0.744900 11.00000 -1.50000 H34C 2 0.840278 1.098083 0.703916 11.00000 -1.50000 AFIX 0 C35 1 0.788475 1.025597 0.642699 11.00000 0.05723 0.06393 = 0.04528 0.00149 0.00158 0.00687 C36 1 0.763806 0.990872 0.613001 11.00000 0.07380 0.11343 = 0.04105 0.00961 0.00263 -0.00193 AFIX 137 H36A 2 0.764079 0.993934 0.566765 11.00000 -1.50000 H36B 2 0.735694 0.992306 0.628388 11.00000 -1.50000 H36C 2 0.775664 0.963879 0.624610 11.00000 -1.50000 AFIX 0 C37 1 0.765644 1.066443 0.629975 11.00000 0.09024 0.09286 = 0.07386 0.02548 -0.00497 0.01766 AFIX 137 H37A 2 0.738707 1.065236 0.649853 11.00000 -1.50000 H37B 2 0.762551 1.070376 0.584141 11.00000 -1.50000 H37C 2 0.781075 1.089834 0.647793 11.00000 -1.50000 AFIX 0 C38 1 0.830116 1.024507 0.608525 11.00000 0.06996 0.15300 = 0.04325 0.01459 0.01304 -0.01584 AFIX 137 H38A 2 0.826088 1.029153 0.563024 11.00000 -1.50000 H38B 2 0.842922 0.997243 0.615163 11.00000 -1.50000 H38C 2 0.847724 1.046434 0.625737 11.00000 -1.50000 AFIX 0 C39 1 0.724472 0.881993 0.974084 11.00000 0.04919 0.05839 = 0.06574 0.01165 0.00027 -0.00398 C40 1 0.766876 0.896339 0.997225 11.00000 0.06595 0.09505 = 0.05786 0.02061 -0.00580 0.00696 AFIX 137 H40A 2 0.787865 0.885270 0.968811 11.00000 -1.50000 H40B 2 0.771567 0.885953 1.040318 11.00000 -1.50000 H40C 2 0.768075 0.926886 0.997214 11.00000 -1.50000 AFIX 0 C41 1 0.691413 0.899145 1.018909 11.00000 0.07282 0.12328 = 0.05098 0.00768 0.00879 0.00132 AFIX 137 H41A 2 0.699758 0.894720 1.063015 11.00000 -1.50000 H41B 2 0.665690 0.884561 1.011017 11.00000 -1.50000 H41C 2 0.687771 0.929061 1.011195 11.00000 -1.50000 AFIX 0 C42 1 0.723746 0.834931 0.977504 11.00000 0.09703 0.07601 = 0.08982 0.02420 -0.00469 -0.00910 AFIX 137 H42A 2 0.726631 0.826073 1.021755 11.00000 -1.50000 H42B 2 0.746278 0.823573 0.952417 11.00000 -1.50000 H42C 2 0.697858 0.824614 0.960559 11.00000 -1.50000 AFIX 0 C43 1 0.672567 0.876964 0.852615 11.00000 0.05507 0.07275 = 0.06037 0.00308 0.00466 -0.00804 C44 1 0.661660 0.902717 0.794316 11.00000 0.05883 0.10203 = 0.06777 0.00536 -0.00619 -0.01705 AFIX 137 H44A 2 0.638970 0.889450 0.771880 11.00000 -1.50000 H44B 2 0.685302 0.904389 0.766091 11.00000 -1.50000 H44C 2 0.653694 0.930878 0.807480 11.00000 -1.50000 AFIX 0 C45 1 0.634440 0.874820 0.895162 11.00000 0.04571 0.11302 = 0.08149 -0.00038 0.01332 -0.02057 AFIX 137 H45A 2 0.639448 0.855596 0.930445 11.00000 -1.50000 H45B 2 0.611247 0.864838 0.870184 11.00000 -1.50000 H45C 2 0.628398 0.902662 0.911891 11.00000 -1.50000 AFIX 0 C46 1 0.682678 0.833176 0.830440 11.00000 0.07647 0.09402 = 0.08205 -0.00864 -0.00633 -0.02211 AFIX 137 H46A 2 0.659556 0.821746 0.806773 11.00000 -1.50000 H46B 2 0.688308 0.815458 0.867282 11.00000 -1.50000 H46C 2 0.706707 0.834025 0.802932 11.00000 -1.50000 AFIX 0 C47 1 0.745236 1.021411 0.757754 11.00000 0.05138 0.04946 = 0.03908 0.00555 0.00729 0.01080 C48 1 0.726627 1.057910 0.783951 11.00000 0.06202 0.05783 = 0.06715 0.01307 0.00690 0.02565 AFIX 43 H48 2 0.740735 1.082345 0.796864 11.00000 -1.20000 AFIX 0 C49 1 0.684449 1.052112 0.787645 11.00000 0.05910 0.09508 = 0.06601 0.02125 0.01476 0.04107 AFIX 43 H49 2 0.665173 1.071974 0.802345 11.00000 -1.20000 AFIX 0 C50 1 0.675681 1.011597 0.765693 11.00000 0.03579 0.10985 = 0.05638 0.02352 0.00051 0.01079 AFIX 43 H50 2 0.649386 0.999345 0.763557 11.00000 -1.20000 AFIX 0 C51 1 0.712962 0.991927 0.747125 11.00000 0.03720 0.08438 = 0.04192 0.01110 0.00161 0.00552 AFIX 43 H51 2 0.715840 0.964463 0.730796 11.00000 -1.20000 AFIX 0 C52 1 0.713808 0.954593 0.899680 11.00000 0.03568 0.06731 = 0.03531 0.00531 0.00881 0.01245 C53 1 0.679529 0.982391 0.911895 11.00000 0.03841 0.08222 = 0.05330 0.00282 0.01485 0.01735 AFIX 43 H53 2 0.651751 0.974543 0.908096 11.00000 -1.20000 AFIX 0 C54 1 0.692705 1.021605 0.929701 11.00000 0.07137 0.06930 = 0.05328 0.00220 0.01582 0.02822 AFIX 43 H54 2 0.675770 1.044708 0.939708 11.00000 -1.20000 AFIX 0 C55 1 0.736023 1.021426 0.930469 11.00000 0.06294 0.06670 = 0.04351 -0.00397 0.00372 0.02042 AFIX 43 H55 2 0.753260 1.043931 0.942216 11.00000 -1.20000 AFIX 0 C56 1 0.748621 0.980861 0.910162 11.00000 0.03957 0.07123 = 0.03684 -0.00325 0.00394 0.00917 AFIX 43 H56 2 0.776107 0.972467 0.904415 11.00000 -1.20000 AFIX 0 C57 1 0.562198 0.978704 0.802317 11.00000 0.03245 0.03632 = 0.03173 0.00545 0.00046 0.00360 C58 1 0.520950 1.062366 0.746250 11.00000 0.04064 0.03069 = 0.03667 0.00045 -0.00264 0.00417 C59 1 0.619082 1.015853 0.550749 11.00000 0.04560 0.04840 = 0.04287 -0.00135 -0.00172 -0.00299 C60 1 0.639273 1.027976 0.613406 11.00000 0.05423 0.06979 = 0.05811 -0.00798 -0.00064 -0.01264 AFIX 137 H60A 2 0.618674 1.039073 0.642478 11.00000 -1.50000 H60B 2 0.660042 1.049303 0.605550 11.00000 -1.50000 H60C 2 0.652048 1.003322 0.632358 11.00000 -1.50000 AFIX 0 C61 1 0.652318 1.003647 0.502455 11.00000 0.05375 0.06119 = 0.07236 -0.00002 0.01016 -0.01265 AFIX 137 H61A 2 0.668382 0.980415 0.519375 11.00000 -1.50000 H61B 2 0.670173 1.027615 0.494805 11.00000 -1.50000 H61C 2 0.639501 0.995162 0.462523 11.00000 -1.50000 AFIX 0 C62 1 0.596916 1.053934 0.526110 11.00000 0.06136 0.04553 = 0.06045 0.00999 -0.00448 -0.01162 AFIX 137 H62A 2 0.616304 1.076885 0.520622 11.00000 -1.50000 H62B 2 0.575848 1.062201 0.556515 11.00000 -1.50000 H62C 2 0.584242 1.047375 0.485240 11.00000 -1.50000 AFIX 0 C63 1 0.606152 0.921840 0.572765 11.00000 0.04875 0.05129 = 0.04599 -0.00406 0.01168 -0.00113 C64 1 0.641967 0.923032 0.618637 11.00000 0.06403 0.06392 = 0.06117 0.00424 -0.00027 0.00939 AFIX 137 H64A 2 0.651425 0.894542 0.626827 11.00000 -1.50000 H64B 2 0.633358 0.935935 0.658576 11.00000 -1.50000 H64C 2 0.664154 0.939387 0.600011 11.00000 -1.50000 AFIX 0 C65 1 0.618678 0.903965 0.507812 11.00000 0.07220 0.05340 = 0.07069 -0.00552 0.01045 0.01005 AFIX 137 H65A 2 0.632944 0.877420 0.513944 11.00000 -1.50000 H65B 2 0.636737 0.923742 0.486265 11.00000 -1.50000 H65C 2 0.594320 0.899362 0.481913 11.00000 -1.50000 AFIX 0 C66 1 0.573908 0.891498 0.600523 11.00000 0.07178 0.04177 = 0.09887 0.01643 0.02652 0.00150 AFIX 137 H66A 2 0.563398 0.902784 0.640488 11.00000 -1.50000 H66B 2 0.586500 0.864262 0.608320 11.00000 -1.50000 H66C 2 0.551475 0.888296 0.570281 11.00000 -1.50000 AFIX 0 C67 1 0.548598 0.967237 0.498857 11.00000 0.04324 0.04018 = 0.04097 0.00036 0.00861 -0.00032 C68 1 0.555621 0.974803 0.433764 11.00000 0.05708 0.05342 = 0.02963 -0.00600 0.00286 -0.00021 AFIX 43 H68 2 0.577916 0.990065 0.416887 11.00000 -1.20000 AFIX 0 C69 1 0.524529 0.956255 0.397973 11.00000 0.08610 0.05737 = 0.02758 -0.00764 -0.00512 0.00378 AFIX 43 H69 2 0.522786 0.956330 0.353006 11.00000 -1.20000 AFIX 0 C70 1 0.496270 0.937478 0.439415 11.00000 0.06152 0.04629 = 0.04630 -0.01010 -0.00201 -0.00978 AFIX 43 H70 2 0.472289 0.922784 0.427807 11.00000 -1.20000 AFIX 0 C71 1 0.510528 0.944756 0.501228 11.00000 0.05908 0.03499 = 0.04585 -0.00073 0.00433 -0.01188 AFIX 43 H71 2 0.497131 0.936174 0.538959 11.00000 -1.20000 AFIX 0 C72 1 0.518433 0.880234 0.992725 11.00000 0.04487 0.04113 = 0.04192 0.00762 -0.00003 0.00381 C73 1 0.509362 0.844885 1.040756 11.00000 0.05543 0.05867 = 0.05881 0.01906 -0.00058 0.00709 AFIX 137 H73A 2 0.534293 0.828950 1.048772 11.00000 -1.50000 H73B 2 0.488480 0.826319 1.023297 11.00000 -1.50000 H73C 2 0.499572 0.857020 1.080590 11.00000 -1.50000 AFIX 0 C74 1 0.556218 0.904694 1.017223 11.00000 0.04794 0.05997 = 0.05117 0.00793 -0.00143 0.01268 AFIX 137 H74A 2 0.562446 0.927531 0.987890 11.00000 -1.50000 H74B 2 0.579618 0.885813 1.019859 11.00000 -1.50000 H74C 2 0.550379 0.916139 1.059345 11.00000 -1.50000 AFIX 0 C75 1 0.529332 0.861746 0.928233 11.00000 0.05230 0.05209 = 0.05409 0.00523 0.00443 0.01205 AFIX 137 H75A 2 0.552080 0.842231 0.933107 11.00000 -1.50000 H75B 2 0.537205 0.884212 0.899199 11.00000 -1.50000 H75C 2 0.505710 0.846923 0.910980 11.00000 -1.50000 AFIX 0 C76 1 0.426253 0.889203 0.978015 11.00000 0.04182 0.04650 = 0.05773 0.00748 0.00205 -0.00476 C77 1 0.426999 0.853181 0.932303 11.00000 0.05973 0.06125 = 0.08425 -0.02269 -0.00041 -0.00315 AFIX 137 H77A 2 0.438026 0.862535 0.891531 11.00000 -1.50000 H77B 2 0.399267 0.842663 0.926180 11.00000 -1.50000 H77C 2 0.444190 0.830877 0.949420 11.00000 -1.50000 AFIX 0 C78 1 0.394084 0.921025 0.954220 11.00000 0.03345 0.06898 = 0.10603 -0.00379 -0.01523 -0.00367 AFIX 137 H78A 2 0.367783 0.906982 0.949208 11.00000 -1.50000 H78B 2 0.402746 0.932489 0.913308 11.00000 -1.50000 H78C 2 0.391412 0.943694 0.985121 11.00000 -1.50000 AFIX 0 C79 1 0.412127 0.873486 1.044153 11.00000 0.06028 0.08931 = 0.07782 -0.00013 0.02223 -0.02323 AFIX 137 H79A 2 0.431547 0.852792 1.060115 11.00000 -1.50000 H79B 2 0.385143 0.860689 1.040396 11.00000 -1.50000 H79C 2 0.410781 0.897064 1.073660 11.00000 -1.50000 AFIX 0 C80 1 0.470047 0.949684 1.050161 11.00000 0.03052 0.03817 = 0.04095 0.00444 -0.00204 -0.00175 C81 1 0.445300 0.986825 1.049340 11.00000 0.03096 0.05399 = 0.04615 -0.00187 -0.00083 -0.00317 AFIX 43 H81 2 0.434936 1.000242 1.012560 11.00000 -1.20000 AFIX 0 C82 1 0.439062 0.999937 1.113076 11.00000 0.04642 0.07216 = 0.04150 -0.01037 0.01423 -0.00626 AFIX 43 H82 2 0.423581 1.023476 1.126018 11.00000 -1.20000 AFIX 0 C83 1 0.459690 0.972166 1.153863 11.00000 0.06419 0.09102 = 0.03146 -0.00651 0.01203 -0.01173 AFIX 43 H83 2 0.460484 0.973559 1.198846 11.00000 -1.20000 AFIX 0 C84 1 0.479122 0.941626 1.115114 11.00000 0.05449 0.06722 = 0.02330 0.00481 0.00737 0.00115 AFIX 43 H84 2 0.495562 0.919369 1.130241 11.00000 -1.20000 AFIX 0 HKLF 4 REM DU019(Squeeze) in Aba2 REM R1 = 0.0466 for 14411 Fo > 4sig(Fo) and 0.0772 for all 19194 data REM 1037 parameters refined using 17 restraints END WGHT 0.0460 14.4023 REM Highest difference peak 0.427, deepest hole -0.431, 1-sigma level 0.082 Q1 1 0.9131 0.8897 0.8378 11.00000 0.05 0.43 Q2 1 0.8855 0.8681 0.8405 11.00000 0.05 0.42 Q3 1 0.4743 0.9154 0.9297 11.00000 0.05 0.42 Q4 1 0.7870 0.8516 0.8006 11.00000 0.05 0.38 Q5 1 0.5079 1.0136 0.6617 11.00000 0.05 0.37 ; _shelx_res_checksum 14013 _database_code_depnum_ccdc_archive 'CCDC 923839' ####################################################################### # # 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_Complex-1b_sq_s _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H88 Cu4 Fe2 N4 P4 S4' _chemical_formula_sum 'C56 H88 Cu4 Fe2 N4 P4 S4' _chemical_formula_weight 1435.28 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' 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' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 41 _space_group_name_H-M_alt 'A b a 2' _space_group_name_Hall 'A 2 -2ac' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/2, -y+1, z+1/2' '-x+1/2, y+1, z+1/2' _cell_length_a 32.822(3) _cell_length_b 32.088(2) _cell_length_c 21.1255(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 22249(3) _cell_formula_units_Z 12 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8117 _cell_measurement_theta_min 2.9601 _cell_measurement_theta_max 29.8400 _exptl_crystal_description Needle _exptl_crystal_colour orange _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 1.285 _exptl_crystal_F_000 8928 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.20 _exptl_absorpt_coefficient_mu 1.739 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.81994 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; 'Wed Nov 07 09:36:43 2012' ; _exptl_special_details ; Displacement parameter restraints (DELU and ISOR) were used for some of the atoms. Displacement parameter constraint (EADP) was used for the atom pairs C46, C47. ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 15.9853 _diffrn_reflns_number 150166 _diffrn_reflns_av_unetI/netI 0.0843 _diffrn_reflns_av_R_equivalents 0.1164 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.966 _diffrn_reflns_theta_max 25.350 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 20347 _reflns_number_gt 17129 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.943 _reflns_Friedel_fraction_max 0.998 _reflns_Friedel_fraction_full 0.998 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2008)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 5935 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.013(6) _chemical_absolute_configuration ? _refine_ls_number_reflns 20347 _refine_ls_number_parameters 1031 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0913 _refine_ls_R_factor_gt 0.0755 _refine_ls_wR_factor_ref 0.1365 _refine_ls_wR_factor_gt 0.1298 _refine_ls_goodness_of_fit_ref 1.119 _refine_ls_restrained_S_all 1.119 _refine_ls_shift/su_max 0.016 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.72480(4) 0.38296(5) 0.49606(7) 0.0546(4) Uani 1 1 d . . . . . Cu2 Cu 0.63756(5) 0.28551(5) 0.35455(8) 0.0598(4) Uani 1 1 d . . . . . Cu3 Cu 0.68168(4) 0.44537(4) 0.39968(7) 0.0471(4) Uani 1 1 d . . . . . Cu4 Cu 0.57489(4) 0.32483(4) 0.45074(7) 0.0496(4) Uani 1 1 d . . . . . Cu5 Cu 0.51441(4) 0.54617(4) 1.05188(5) 0.0402(3) Uani 1 1 d . . . . . Cu6 Cu 0.54697(4) 0.48693(4) 0.82168(6) 0.0430(4) Uani 1 1 d . . . . . Fe1 Fe 0.78667(4) 0.50792(5) 0.50400(7) 0.0414(4) Uani 1 1 d . . . . . Fe2 Fe 0.52071(6) 0.20944(5) 0.36228(7) 0.0532(5) Uani 1 1 d . . . . . Fe5 Fe 0.5000 0.5000 1.25466(9) 0.0354(5) Uani 1 2 d S T P . . Fe6 Fe 0.5000 0.5000 0.62045(9) 0.0338(5) Uani 1 2 d S T P . . S1 S 0.73445(9) 0.39014(10) 0.37986(14) 0.0486(8) Uani 1 1 d . . . . . S2 S 0.63240(10) 0.27494(10) 0.46832(15) 0.0555(8) Uani 1 1 d . . . . . S3 S 0.66404(8) 0.43023(9) 0.51014(12) 0.0418(7) Uani 1 1 d . U . . . S4 S 0.58575(9) 0.34562(9) 0.34029(13) 0.0476(8) Uani 1 1 d . . . . . S5 S 0.55608(8) 0.48118(8) 1.04276(11) 0.0330(6) Uani 1 1 d . . . . . S6 S 0.51946(9) 0.55683(9) 0.83079(12) 0.0386(7) Uani 1 1 d . . . . . P1 P 0.78004(8) 0.39957(10) 0.55140(13) 0.0400(7) Uani 1 1 d . . . . . P2 P 0.62325(10) 0.22660(9) 0.30360(14) 0.0480(8) Uani 1 1 d . . . . . P3 P 0.70387(8) 0.51101(9) 0.39026(12) 0.0353(7) Uani 1 1 d . . . . . P4 P 0.51464(9) 0.29617(9) 0.47147(13) 0.0398(7) Uani 1 1 d . . . . . P5 P 0.52368(8) 0.58153(8) 1.14153(11) 0.0282(6) Uani 1 1 d . . . . . P6 P 0.58012(8) 0.47404(8) 0.73146(11) 0.0288(6) Uani 1 1 d . . . . . N1 N 0.6952(3) 0.3306(3) 0.5042(5) 0.060(3) Uani 1 1 d . . . . . N2 N 0.6862(3) 0.3210(3) 0.3454(5) 0.058(3) Uani 1 1 d . . . . . N3 N 0.6350(3) 0.4164(3) 0.3555(4) 0.045(2) Uani 1 1 d . . . . . N4 N 0.5992(3) 0.3738(3) 0.4947(4) 0.045(2) Uani 1 1 d . U . . . N5 N 0.5221(3) 0.5658(3) 0.9629(4) 0.036(2) Uani 1 1 d . . . . . N6 N 0.5659(3) 0.4776(3) 0.9104(4) 0.038(2) Uani 1 1 d . . . . . C1 C 0.6696(4) 0.3073(4) 0.4898(5) 0.051(3) Uani 1 1 d . . . . . C2 C 0.7066(4) 0.3498(4) 0.3591(5) 0.048(3) Uani 1 1 d . . . . . C3 C 0.6151(3) 0.3874(4) 0.3488(5) 0.038(3) Uani 1 1 d . . . . . C4 C 0.6259(3) 0.3963(3) 0.5011(5) 0.037(2) Uani 1 1 d . U . . . C5 C 0.7859(3) 0.4554(4) 0.5616(5) 0.041(3) Uani 1 1 d . . . . . C6 C 0.7512(3) 0.4803(3) 0.5729(4) 0.040(3) Uani 1 1 d . . . . . H6 H 0.7243 0.4718 0.5680 0.048 Uiso 1 1 calc R U . . . C7 C 0.7640(4) 0.5211(4) 0.5930(5) 0.049(3) Uani 1 1 d . . . . . H7 H 0.7471 0.5432 0.6039 0.059 Uiso 1 1 calc R U . . . C8 C 0.8073(4) 0.5212(4) 0.5931(5) 0.057(3) Uani 1 1 d . U . . . H8 H 0.8240 0.5438 0.6031 0.068 Uiso 1 1 calc R U . . . C9 C 0.8202(4) 0.4818(4) 0.5758(5) 0.050(3) Uani 1 1 d . U . . . H9 H 0.8473 0.4734 0.5736 0.061 Uiso 1 1 calc R U . . . C10 C 0.7556(3) 0.5213(4) 0.4213(4) 0.042(3) Uani 1 1 d . U . . . C11 C 0.7739(4) 0.5576(3) 0.4470(5) 0.048(3) Uani 1 1 d . . . . . H11 H 0.7598 0.5813 0.4599 0.058 Uiso 1 1 calc R U . . . C12 C 0.8157(4) 0.5525(5) 0.4501(6) 0.063(4) Uani 1 1 d . . . . . H12 H 0.8347 0.5719 0.4644 0.075 Uiso 1 1 calc R U . . . C13 C 0.8239(3) 0.5121(5) 0.4271(6) 0.059(4) Uani 1 1 d . . . . . H13 H 0.8497 0.5003 0.4236 0.071 Uiso 1 1 calc R U . . . C14 C 0.7876(3) 0.4926(4) 0.4104(5) 0.046(3) Uani 1 1 d . U . . . H14 H 0.7849 0.4656 0.3948 0.056 Uiso 1 1 calc R U . . . C15 C 0.8284(3) 0.3771(4) 0.5145(5) 0.050(3) Uani 1 1 d . U . . . C16 C 0.8383(4) 0.4027(4) 0.4561(5) 0.065(4) Uani 1 1 d . . . . . H16A H 0.8143 0.4053 0.4303 0.097 Uiso 1 1 calc R U . . . H16B H 0.8594 0.3892 0.4324 0.097 Uiso 1 1 calc R U . . . H16C H 0.8473 0.4299 0.4688 0.097 Uiso 1 1 calc R U . . . C17 C 0.8659(4) 0.3746(5) 0.5561(6) 0.071(4) Uani 1 1 d . . . . . H17A H 0.8706 0.4012 0.5756 0.107 Uiso 1 1 calc R U . . . H17B H 0.8891 0.3671 0.5308 0.107 Uiso 1 1 calc R U . . . H17C H 0.8618 0.3540 0.5884 0.107 Uiso 1 1 calc R U . . . C18 C 0.8176(4) 0.3335(4) 0.4925(7) 0.079(4) Uani 1 1 d . U . . . H18A H 0.8116 0.3163 0.5285 0.119 Uiso 1 1 calc R U . . . H18B H 0.8402 0.3218 0.4696 0.119 Uiso 1 1 calc R U . . . H18C H 0.7942 0.3347 0.4653 0.119 Uiso 1 1 calc R U . . . C19 C 0.7757(4) 0.3823(4) 0.6376(6) 0.057(3) Uani 1 1 d . . . . . C20 C 0.8081(4) 0.3990(5) 0.6825(5) 0.069(4) Uani 1 1 d . . . . . H20A H 0.8338 0.3864 0.6728 0.104 Uiso 1 1 calc R U . . . H20B H 0.8006 0.3925 0.7253 0.104 Uiso 1 1 calc R U . . . H20C H 0.8101 0.4287 0.6777 0.104 Uiso 1 1 calc R U . . . C21 C 0.7759(4) 0.3346(4) 0.6407(6) 0.073(4) Uani 1 1 d . . . . . H21A H 0.7571 0.3236 0.6101 0.110 Uiso 1 1 calc R U . . . H21B H 0.7679 0.3257 0.6823 0.110 Uiso 1 1 calc R U . . . H21C H 0.8028 0.3244 0.6317 0.110 Uiso 1 1 calc R U . . . C22 C 0.7336(4) 0.3966(4) 0.6608(5) 0.062(4) Uani 1 1 d . . . . . H22A H 0.7333 0.4264 0.6648 0.094 Uiso 1 1 calc R U . . . H22B H 0.7279 0.3842 0.7012 0.094 Uiso 1 1 calc R U . . . H22C H 0.7132 0.3881 0.6309 0.094 Uiso 1 1 calc R U . . . C23 C 0.6683(4) 0.5496(4) 0.4294(5) 0.050(3) Uani 1 1 d . U . . . C24 C 0.6748(4) 0.5469(4) 0.5014(6) 0.058(3) Uani 1 1 d . U . . . H24A H 0.6726 0.5184 0.5148 0.087 Uiso 1 1 calc R U . . . H24B H 0.6545 0.5634 0.5226 0.087 Uiso 1 1 calc R U . . . H24C H 0.7014 0.5573 0.5118 0.087 Uiso 1 1 calc R U . . . C25 C 0.6245(3) 0.5347(4) 0.4162(6) 0.066(4) Uani 1 1 d . . . . . H25A H 0.6181 0.5390 0.3724 0.099 Uiso 1 1 calc R U . . . H25B H 0.6058 0.5502 0.4420 0.099 Uiso 1 1 calc R U . . . H25C H 0.6223 0.5055 0.4261 0.099 Uiso 1 1 calc R U . . . C26 C 0.6717(4) 0.5951(4) 0.4093(6) 0.070(4) Uani 1 1 d . . . . . H26A H 0.6996 0.6038 0.4110 0.104 Uiso 1 1 calc R U . . . H26B H 0.6557 0.6121 0.4373 0.104 Uiso 1 1 calc R U . . . H26C H 0.6617 0.5982 0.3668 0.104 Uiso 1 1 calc R U . . . C27 C 0.7118(3) 0.5255(4) 0.3039(5) 0.046(3) Uani 1 1 d . . . . . C28 C 0.6693(4) 0.5240(5) 0.2721(6) 0.076(5) Uani 1 1 d . . . . . H28A H 0.6555 0.4989 0.2845 0.114 Uiso 1 1 calc R U . . . H28B H 0.6725 0.5244 0.2270 0.114 Uiso 1 1 calc R U . . . H28C H 0.6536 0.5477 0.2853 0.114 Uiso 1 1 calc R U . . . C29 C 0.7346(5) 0.5658(5) 0.2924(7) 0.084(5) Uani 1 1 d . . . . . H29A H 0.7180 0.5889 0.3051 0.126 Uiso 1 1 calc R U . . . H29B H 0.7410 0.5682 0.2482 0.126 Uiso 1 1 calc R U . . . H29C H 0.7594 0.5658 0.3166 0.126 Uiso 1 1 calc R U . . . C30 C 0.7369(4) 0.4900(4) 0.2752(5) 0.064(4) Uani 1 1 d . . . . . H30A H 0.7627 0.4882 0.2965 0.096 Uiso 1 1 calc R U . . . H30B H 0.7413 0.4953 0.2310 0.096 Uiso 1 1 calc R U . . . H30C H 0.7224 0.4641 0.2801 0.096 Uiso 1 1 calc R U . . . C31 C 0.5700(4) 0.2148(3) 0.2987(5) 0.043(3) Uani 1 1 d . . . . . C32 C 0.5480(5) 0.1758(4) 0.2910(5) 0.060(4) Uani 1 1 d . . . . . H32 H 0.5589 0.1493 0.2954 0.072 Uiso 1 1 calc R U . . . C33 C 0.5069(5) 0.1852(5) 0.2757(6) 0.076(5) Uani 1 1 d . . . . . H33 H 0.4863 0.1660 0.2676 0.091 Uiso 1 1 calc R U . . . C34 C 0.5030(4) 0.2285(5) 0.2751(5) 0.057(3) Uani 1 1 d . . . . . H34 H 0.4791 0.2431 0.2663 0.068 Uiso 1 1 calc R U . . . C35 C 0.5409(3) 0.2466(4) 0.2900(4) 0.044(3) Uani 1 1 d . . . . . H35 H 0.5459 0.2750 0.2935 0.053 Uiso 1 1 calc R U . . . C36 C 0.5078(4) 0.2426(3) 0.4450(5) 0.048(3) Uani 1 1 d . . . . . C37 C 0.5393(5) 0.2125(4) 0.4545(5) 0.059(4) Uani 1 1 d . . . . . H37 H 0.5659 0.2180 0.4672 0.071 Uiso 1 1 calc R U . . . C38 C 0.5228(6) 0.1727(4) 0.4412(6) 0.076(5) Uani 1 1 d . . . . . H38 H 0.5366 0.1475 0.4452 0.092 Uiso 1 1 calc R U . . . C39 C 0.4822(6) 0.1772(5) 0.4209(6) 0.083(5) Uani 1 1 d . . . . . H39 H 0.4648 0.1559 0.4081 0.099 Uiso 1 1 calc R U . . . C40 C 0.4729(5) 0.2195(4) 0.4238(6) 0.068(4) Uani 1 1 d . . . . . H40 H 0.4478 0.2311 0.4136 0.081 Uiso 1 1 calc R U . . . C41 C 0.6352(4) 0.2326(4) 0.2149(6) 0.055(3) Uani 1 1 d . . . . . C42 C 0.6175(4) 0.2733(4) 0.1946(6) 0.062(4) Uani 1 1 d . . . . . H42A H 0.5885 0.2726 0.2000 0.093 Uiso 1 1 calc R U . . . H42B H 0.6239 0.2781 0.1508 0.093 Uiso 1 1 calc R U . . . H42C H 0.6288 0.2953 0.2199 0.093 Uiso 1 1 calc R U . . . C43 C 0.6805(4) 0.2355(4) 0.2060(7) 0.080(4) Uani 1 1 d . . . . . H43A H 0.6917 0.2541 0.2369 0.120 Uiso 1 1 calc R U . . . H43B H 0.6863 0.2458 0.1643 0.120 Uiso 1 1 calc R U . . . H43C H 0.6924 0.2083 0.2111 0.120 Uiso 1 1 calc R U . . . C44 C 0.6183(4) 0.1974(4) 0.1732(6) 0.069(4) Uani 1 1 d . . . . . H44A H 0.6305 0.1714 0.1855 0.103 Uiso 1 1 calc R U . . . H44B H 0.6246 0.2031 0.1297 0.103 Uiso 1 1 calc R U . . . H44C H 0.5893 0.1957 0.1785 0.103 Uiso 1 1 calc R U . . . C45 C 0.6512(4) 0.1801(4) 0.3375(6) 0.082(4) Uani 1 1 d D U . . . C46 C 0.6940(4) 0.1933(4) 0.3564(8) 0.093(3) Uani 1 1 d D U . . . H46A H 0.7094 0.1999 0.3191 0.139 Uiso 1 1 calc R U . . . H46B H 0.7070 0.1710 0.3789 0.139 Uiso 1 1 calc R U . . . H46C H 0.6925 0.2175 0.3831 0.139 Uiso 1 1 calc R U . . . C47 C 0.6543(5) 0.1416(4) 0.2954(7) 0.093(3) Uani 1 1 d D U . . . H47A H 0.6318 0.1412 0.2664 0.139 Uiso 1 1 calc R U . . . H47B H 0.6536 0.1170 0.3212 0.139 Uiso 1 1 calc R U . . . H47C H 0.6794 0.1425 0.2721 0.139 Uiso 1 1 calc R U . . . C48 C 0.6297(5) 0.1666(4) 0.3980(6) 0.088(4) Uani 1 1 d D U . . . H48A H 0.6280 0.1898 0.4266 0.132 Uiso 1 1 calc R U . . . H48B H 0.6447 0.1444 0.4175 0.132 Uiso 1 1 calc R U . . . H48C H 0.6027 0.1570 0.3880 0.132 Uiso 1 1 calc R U . . . C49 C 0.5073(4) 0.2891(4) 0.5601(5) 0.056(3) Uani 1 1 d . U . . . C50 C 0.5472(4) 0.2714(4) 0.5864(5) 0.071(4) Uani 1 1 d . U . . . H50A H 0.5532 0.2455 0.5657 0.106 Uiso 1 1 calc R U . . . H50B H 0.5445 0.2668 0.6311 0.106 Uiso 1 1 calc R U . . . H50C H 0.5689 0.2908 0.5787 0.106 Uiso 1 1 calc R U . . . C51 C 0.4723(4) 0.2597(4) 0.5773(6) 0.073(4) Uani 1 1 d . . . . . H51A H 0.4470 0.2715 0.5631 0.110 Uiso 1 1 calc R U . . . H51B H 0.4715 0.2560 0.6223 0.110 Uiso 1 1 calc R U . . . H51C H 0.4765 0.2332 0.5571 0.110 Uiso 1 1 calc R U . . . C52 C 0.5009(5) 0.3323(4) 0.5910(6) 0.074(4) Uani 1 1 d . . . . . H52A H 0.5188 0.3522 0.5716 0.111 Uiso 1 1 calc R U . . . H52B H 0.5068 0.3305 0.6354 0.111 Uiso 1 1 calc R U . . . H52C H 0.4732 0.3409 0.5852 0.111 Uiso 1 1 calc R U . . . C53 C 0.4713(4) 0.3277(4) 0.4371(6) 0.055(3) Uani 1 1 d . . . . . C54 C 0.4283(4) 0.3191(5) 0.4665(7) 0.083(5) Uani 1 1 d . . . . . H54A H 0.4227 0.2898 0.4650 0.125 Uiso 1 1 calc R U . . . H54B H 0.4080 0.3339 0.4428 0.125 Uiso 1 1 calc R U . . . H54C H 0.4279 0.3284 0.5097 0.125 Uiso 1 1 calc R U . . . C55 C 0.4808(4) 0.3742(4) 0.4468(6) 0.066(4) Uani 1 1 d . . . . . H55A H 0.4790 0.3808 0.4910 0.098 Uiso 1 1 calc R U . . . H55B H 0.4614 0.3907 0.4237 0.098 Uiso 1 1 calc R U . . . H55C H 0.5078 0.3801 0.4317 0.098 Uiso 1 1 calc R U . . . C56 C 0.4706(4) 0.3207(4) 0.3642(6) 0.066(4) Uani 1 1 d . . . . . H56A H 0.4973 0.3256 0.3471 0.099 Uiso 1 1 calc R U . . . H56B H 0.4516 0.3397 0.3452 0.099 Uiso 1 1 calc R U . . . H56C H 0.4624 0.2926 0.3553 0.099 Uiso 1 1 calc R U . . . C57 C 0.5213(3) 0.5624(3) 0.9090(5) 0.037(3) Uani 1 1 d . . . . . C58 C 0.5626(3) 0.4791(3) 0.9645(5) 0.028(2) Uani 1 1 d . . . . . C59 C 0.5299(3) 0.5498(3) 1.2128(4) 0.028(2) Uani 1 1 d . . . . . C60 C 0.5206(3) 0.5579(3) 1.2783(5) 0.037(3) Uani 1 1 d . . . . . H60 H 0.5046 0.5797 1.2933 0.044 Uiso 1 1 calc R U . . . C61 C 0.5399(4) 0.5273(4) 1.3157(6) 0.054(3) Uani 1 1 d . . . . . H61 H 0.5388 0.5256 1.3596 0.065 Uiso 1 1 calc R U . . . C62 C 0.5614(3) 0.4994(4) 1.2751(5) 0.042(3) Uani 1 1 d . . . . . H62 H 0.5771 0.4766 1.2874 0.050 Uiso 1 1 calc R U . . . C63 C 0.5542(3) 0.5132(3) 1.2126(5) 0.031(2) Uani 1 1 d . . . . . H63 H 0.5641 0.5002 1.1764 0.037 Uiso 1 1 calc R U . . . C64 C 0.5743(3) 0.6109(3) 1.1413(5) 0.036(2) Uani 1 1 d . U . . . C65 C 0.5731(4) 0.6472(4) 1.0945(6) 0.063(4) Uani 1 1 d . . . . . H65A H 0.5634 0.6374 1.0543 0.094 Uiso 1 1 calc R U . . . H65B H 0.6000 0.6584 1.0897 0.094 Uiso 1 1 calc R U . . . H65C H 0.5552 0.6684 1.1102 0.094 Uiso 1 1 calc R U . . . C66 C 0.5887(4) 0.6264(4) 1.2058(5) 0.066(4) Uani 1 1 d . . . . . H66A H 0.5692 0.6458 1.2226 0.099 Uiso 1 1 calc R U . . . H66B H 0.6146 0.6400 1.2013 0.099 Uiso 1 1 calc R U . . . H66C H 0.5914 0.6032 1.2342 0.099 Uiso 1 1 calc R U . . . C67 C 0.6056(4) 0.5794(4) 1.1170(6) 0.064(4) Uani 1 1 d . U . . . H67A H 0.6097 0.5581 1.1482 0.096 Uiso 1 1 calc R U . . . H67B H 0.6309 0.5934 1.1089 0.096 Uiso 1 1 calc R U . . . H67C H 0.5958 0.5670 1.0785 0.096 Uiso 1 1 calc R U . . . C68 C 0.4812(3) 0.6203(3) 1.1555(5) 0.036(3) Uani 1 1 d . . . . . C69 C 0.4442(3) 0.5953(3) 1.1791(5) 0.037(3) Uani 1 1 d . . . . . H69A H 0.4389 0.5727 1.1505 0.055 Uiso 1 1 calc R U . . . H69B H 0.4207 0.6132 1.1809 0.055 Uiso 1 1 calc R U . . . H69C H 0.4497 0.5845 1.2205 0.055 Uiso 1 1 calc R U . . . C70 C 0.4705(3) 0.6384(3) 1.0903(5) 0.043(3) Uani 1 1 d . . . . . H70A H 0.4931 0.6544 1.0746 0.065 Uiso 1 1 calc R U . . . H70B H 0.4470 0.6561 1.0940 0.065 Uiso 1 1 calc R U . . . H70C H 0.4647 0.6161 1.0614 0.065 Uiso 1 1 calc R U . . . C71 C 0.4910(3) 0.6552(4) 1.2037(5) 0.049(3) Uani 1 1 d . . . . . H71A H 0.5014 0.6430 1.2418 0.073 Uiso 1 1 calc R U . . . H71B H 0.4666 0.6705 1.2130 0.073 Uiso 1 1 calc R U . . . H71C H 0.5109 0.6737 1.1860 0.073 Uiso 1 1 calc R U . . . C72 C 0.5478(3) 0.4671(3) 0.6616(5) 0.036(3) Uani 1 1 d . . . . . C73 C 0.5106(3) 0.4443(3) 0.6642(5) 0.038(3) Uani 1 1 d . . . . . H73 H 0.4977 0.4351 0.7008 0.045 Uiso 1 1 calc R U . . . C74 C 0.4967(3) 0.4379(3) 0.6019(5) 0.045(3) Uani 1 1 d . . . . . H74 H 0.4728 0.4243 0.5905 0.054 Uiso 1 1 calc R U . . . C75 C 0.5249(3) 0.4556(4) 0.5601(5) 0.046(3) Uani 1 1 d . U . . . H75 H 0.5233 0.4552 0.5162 0.055 Uiso 1 1 calc R U . . . C76 C 0.5556(3) 0.4739(3) 0.5959(5) 0.040(3) Uani 1 1 d . U . . . H76 H 0.5779 0.4884 0.5795 0.048 Uiso 1 1 calc R U . . . C77 C 0.6057(3) 0.4212(3) 0.7344(5) 0.041(3) Uani 1 1 d . U . . . C78 C 0.6418(4) 0.4222(4) 0.7817(6) 0.056(3) Uani 1 1 d . . . . . H78A H 0.6640 0.4377 0.7636 0.084 Uiso 1 1 calc R U . . . H78B H 0.6505 0.3943 0.7905 0.084 Uiso 1 1 calc R U . . . H78C H 0.6332 0.4354 0.8203 0.084 Uiso 1 1 calc R U . . . C79 C 0.5747(4) 0.3914(4) 0.7637(6) 0.056(3) Uani 1 1 d . U . . . H79A H 0.5652 0.4026 0.8031 0.084 Uiso 1 1 calc R U . . . H79B H 0.5874 0.3648 0.7711 0.084 Uiso 1 1 calc R U . . . H79C H 0.5521 0.3879 0.7353 0.084 Uiso 1 1 calc R U . . . C80 C 0.6187(4) 0.4040(4) 0.6711(5) 0.055(3) Uani 1 1 d . . . . . H80A H 0.5963 0.4053 0.6421 0.082 Uiso 1 1 calc R U . . . H80B H 0.6272 0.3756 0.6761 0.082 Uiso 1 1 calc R U . . . H80C H 0.6410 0.4202 0.6549 0.082 Uiso 1 1 calc R U . . . C81 C 0.6192(3) 0.5158(3) 0.7132(5) 0.038(3) Uani 1 1 d . . . . . C82 C 0.5967(3) 0.5541(3) 0.6898(5) 0.049(3) Uani 1 1 d . . . . . H82A H 0.5826 0.5475 0.6513 0.073 Uiso 1 1 calc R U . . . H82B H 0.6158 0.5762 0.6822 0.073 Uiso 1 1 calc R U . . . H82C H 0.5774 0.5628 0.7213 0.073 Uiso 1 1 calc R U . . . C83 C 0.6526(3) 0.5040(4) 0.6648(5) 0.047(3) Uani 1 1 d . . . . . H83A H 0.6703 0.4833 0.6829 0.070 Uiso 1 1 calc R U . . . H83B H 0.6682 0.5283 0.6542 0.070 Uiso 1 1 calc R U . . . H83C H 0.6401 0.4930 0.6272 0.070 Uiso 1 1 calc R U . . . C84 C 0.6393(3) 0.5278(3) 0.7750(5) 0.048(3) Uani 1 1 d . . . . . H84A H 0.6191 0.5385 0.8036 0.072 Uiso 1 1 calc R U . . . H84B H 0.6595 0.5489 0.7673 0.072 Uiso 1 1 calc R U . . . H84C H 0.6521 0.5038 0.7934 0.072 Uiso 1 1 calc R U . . . 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 0.0458(9) 0.0560(10) 0.0620(10) -0.0068(8) -0.0191(7) -0.0093(7) Cu2 0.0702(11) 0.0419(9) 0.0673(10) -0.0157(8) -0.0189(8) -0.0101(8) Cu3 0.0489(9) 0.0458(9) 0.0466(8) -0.0039(7) -0.0060(7) -0.0162(7) Cu4 0.0588(9) 0.0421(9) 0.0479(8) -0.0014(7) -0.0078(7) -0.0195(7) Cu5 0.0538(8) 0.0447(9) 0.0221(6) -0.0068(6) -0.0006(6) 0.0029(7) Cu6 0.0548(9) 0.0519(9) 0.0223(6) -0.0014(6) 0.0074(6) 0.0057(7) Fe1 0.0353(9) 0.0558(11) 0.0332(8) 0.0043(8) -0.0075(7) -0.0182(8) Fe2 0.0864(14) 0.0396(10) 0.0335(9) -0.0038(8) 0.0013(9) -0.0299(9) Fe5 0.0340(12) 0.0485(15) 0.0237(11) 0.000 0.000 -0.0009(10) Fe6 0.0449(13) 0.0335(13) 0.0230(10) 0.000 0.000 -0.0035(10) S1 0.0422(18) 0.053(2) 0.0508(18) -0.0077(14) -0.0069(14) -0.0053(15) S2 0.067(2) 0.0395(18) 0.060(2) -0.0031(15) -0.0198(16) -0.0126(16) S3 0.0442(17) 0.0452(18) 0.0360(15) -0.0069(13) -0.0034(13) -0.0146(14) S4 0.0562(19) 0.0454(19) 0.0412(16) -0.0016(13) -0.0120(14) -0.0167(15) S5 0.0377(15) 0.0387(16) 0.0227(13) 0.0014(11) -0.0007(11) 0.0054(12) S6 0.0530(17) 0.0387(16) 0.0242(13) 0.0003(11) 0.0021(12) 0.0029(14) P1 0.0306(15) 0.053(2) 0.0366(15) 0.0019(14) -0.0070(12) -0.0009(14) P2 0.061(2) 0.0313(17) 0.0514(19) -0.0099(14) -0.0140(15) 0.0003(15) P3 0.0321(16) 0.0421(18) 0.0316(14) 0.0005(13) -0.0043(12) -0.0038(13) P4 0.0570(19) 0.0316(17) 0.0307(15) 0.0022(12) 0.0000(13) -0.0151(14) P5 0.0283(15) 0.0331(16) 0.0231(13) -0.0057(11) 0.0006(11) 0.0034(12) P6 0.0344(15) 0.0291(15) 0.0230(13) 0.0010(11) 0.0061(11) -0.0017(12) N1 0.056(7) 0.055(7) 0.071(7) -0.009(6) -0.021(6) -0.006(6) N2 0.059(7) 0.062(8) 0.055(6) -0.016(6) -0.010(5) 0.003(6) N3 0.053(6) 0.041(6) 0.042(5) -0.005(5) -0.012(5) -0.016(5) N4 0.053(6) 0.040(6) 0.042(5) -0.009(4) 0.001(5) -0.018(5) N5 0.045(6) 0.034(5) 0.029(5) 0.000(4) 0.003(4) 0.002(4) N6 0.040(5) 0.049(6) 0.024(5) 0.005(4) -0.001(4) 0.005(4) C1 0.058(8) 0.057(8) 0.037(7) 0.003(6) -0.015(6) 0.008(7) C2 0.046(7) 0.062(9) 0.037(7) -0.001(6) -0.006(5) 0.009(7) C3 0.041(7) 0.044(7) 0.030(6) 0.002(5) -0.004(5) 0.004(6) C4 0.042(6) 0.039(7) 0.029(5) -0.010(5) 0.002(5) 0.004(5) C5 0.035(6) 0.062(8) 0.025(6) 0.003(5) -0.009(5) -0.008(6) C6 0.033(6) 0.057(8) 0.029(5) 0.012(5) -0.006(5) -0.017(6) C7 0.056(8) 0.052(8) 0.040(7) -0.008(6) -0.014(6) -0.002(6) C8 0.051(8) 0.076(9) 0.044(7) -0.001(6) -0.014(6) -0.032(7) C9 0.041(7) 0.070(9) 0.040(7) 0.012(6) -0.018(5) -0.012(6) C10 0.042(7) 0.053(8) 0.030(6) 0.013(5) -0.006(5) -0.009(5) C11 0.064(8) 0.035(7) 0.046(7) 0.003(5) 0.004(6) -0.024(6) C12 0.052(9) 0.080(11) 0.056(8) 0.026(8) -0.014(6) -0.042(8) C13 0.031(7) 0.100(12) 0.047(7) 0.021(7) 0.004(5) -0.020(7) C14 0.050(7) 0.064(8) 0.025(6) 0.007(5) 0.001(5) -0.013(6) C15 0.034(7) 0.074(8) 0.043(7) 0.000(6) -0.005(5) 0.016(6) C16 0.059(8) 0.086(11) 0.049(8) -0.011(7) 0.017(6) 0.008(7) C17 0.047(8) 0.095(12) 0.073(9) 0.005(8) -0.007(7) 0.015(7) C18 0.090(11) 0.077(10) 0.070(9) -0.011(8) -0.004(8) 0.040(8) C19 0.055(8) 0.066(9) 0.049(8) 0.010(6) 0.006(6) 0.008(7) C20 0.059(9) 0.108(12) 0.041(7) 0.011(7) -0.015(6) 0.000(8) C21 0.086(11) 0.057(10) 0.077(10) 0.018(8) -0.001(8) 0.020(8) C22 0.064(9) 0.075(10) 0.047(8) 0.014(7) 0.014(6) 0.002(8) C23 0.060(8) 0.041(7) 0.049(6) -0.001(6) 0.003(6) 0.006(6) C24 0.051(7) 0.063(9) 0.061(7) -0.012(7) 0.014(6) 0.007(6) C25 0.038(8) 0.093(11) 0.067(9) -0.011(8) -0.007(6) 0.018(7) C26 0.084(10) 0.052(9) 0.072(9) 0.011(7) -0.007(7) 0.016(8) C27 0.051(7) 0.066(9) 0.020(5) 0.013(5) -0.005(5) -0.003(6) C28 0.060(9) 0.132(14) 0.035(7) 0.008(8) -0.016(6) 0.011(9) C29 0.104(13) 0.074(11) 0.073(10) 0.030(8) 0.017(9) -0.014(9) C30 0.067(9) 0.094(11) 0.031(6) 0.006(7) 0.003(6) 0.011(8) C31 0.074(9) 0.021(6) 0.035(6) -0.003(5) -0.006(6) -0.012(6) C32 0.094(11) 0.044(8) 0.042(7) -0.007(6) 0.004(7) -0.022(8) C33 0.107(13) 0.083(12) 0.037(7) -0.011(7) 0.002(7) -0.058(10) C34 0.058(8) 0.070(10) 0.042(7) 0.010(6) -0.003(6) -0.020(7) C35 0.062(8) 0.040(7) 0.029(6) 0.004(5) -0.001(5) -0.015(6) C36 0.081(9) 0.033(7) 0.029(6) 0.001(5) 0.000(6) -0.019(6) C37 0.115(11) 0.029(7) 0.034(7) -0.004(5) -0.002(7) -0.016(7) C38 0.163(16) 0.027(7) 0.039(7) 0.004(6) 0.020(9) -0.018(9) C39 0.134(15) 0.063(11) 0.051(9) -0.002(7) 0.023(9) -0.064(11) C40 0.094(11) 0.055(9) 0.053(8) -0.006(6) 0.014(7) -0.039(8) C41 0.047(8) 0.054(9) 0.062(8) -0.015(7) 0.008(6) -0.008(6) C42 0.073(9) 0.056(9) 0.058(8) 0.012(7) 0.007(7) 0.003(7) C43 0.065(10) 0.065(10) 0.109(12) -0.019(9) 0.011(8) -0.009(8) C44 0.084(10) 0.067(10) 0.055(8) -0.010(7) 0.002(7) -0.006(8) C45 0.119(10) 0.039(8) 0.086(9) -0.008(6) -0.036(8) 0.006(8) C46 0.110(7) 0.061(7) 0.108(8) -0.024(6) -0.042(6) 0.034(6) C47 0.110(7) 0.061(7) 0.108(8) -0.024(6) -0.042(6) 0.034(6) C48 0.143(11) 0.035(8) 0.085(8) -0.004(6) -0.038(8) 0.014(8) C49 0.105(10) 0.040(7) 0.024(6) 0.001(5) 0.002(6) -0.006(7) C50 0.117(12) 0.066(10) 0.029(7) 0.007(6) -0.013(7) 0.012(8) C51 0.121(12) 0.055(9) 0.044(7) 0.014(6) 0.026(7) -0.027(9) C52 0.128(13) 0.054(9) 0.040(7) -0.005(6) 0.007(8) -0.010(9) C53 0.061(8) 0.061(9) 0.044(7) 0.001(6) -0.002(6) -0.004(6) C54 0.059(9) 0.099(13) 0.092(11) -0.003(9) 0.014(8) -0.013(9) C55 0.087(10) 0.044(8) 0.065(9) 0.003(7) 0.005(8) 0.004(7) C56 0.068(9) 0.079(10) 0.052(8) 0.005(7) 0.000(7) -0.015(8) C57 0.047(7) 0.020(6) 0.043(7) -0.005(5) 0.000(5) -0.002(5) C58 0.027(6) 0.020(6) 0.038(7) 0.007(5) -0.002(5) -0.001(4) C59 0.013(5) 0.042(7) 0.029(5) -0.008(5) 0.002(4) -0.004(4) C60 0.037(6) 0.044(7) 0.030(6) -0.005(5) 0.001(5) -0.003(5) C61 0.058(8) 0.074(9) 0.031(6) 0.000(6) -0.008(6) -0.015(7) C62 0.028(6) 0.053(8) 0.044(7) 0.000(6) -0.017(5) -0.005(5) C63 0.020(5) 0.039(7) 0.033(6) 0.004(5) -0.002(4) -0.011(5) C64 0.034(6) 0.033(6) 0.041(6) -0.005(5) -0.005(5) 0.002(5) C65 0.049(8) 0.055(9) 0.084(10) 0.011(7) -0.002(7) -0.009(7) C66 0.057(8) 0.084(11) 0.057(8) -0.004(7) -0.015(7) -0.027(8) C67 0.038(7) 0.057(9) 0.097(10) 0.002(7) 0.014(7) -0.001(6) C68 0.043(7) 0.029(6) 0.038(6) -0.015(5) -0.007(5) 0.017(5) C69 0.027(6) 0.044(7) 0.039(6) -0.006(5) 0.003(4) 0.008(5) C70 0.046(7) 0.030(6) 0.053(7) -0.001(5) -0.010(5) 0.012(5) C71 0.037(7) 0.052(8) 0.058(8) -0.015(6) 0.002(5) 0.019(6) C72 0.046(7) 0.026(6) 0.035(6) -0.009(5) 0.000(5) 0.000(5) C73 0.049(7) 0.031(6) 0.033(6) -0.002(5) -0.009(5) -0.008(5) C74 0.043(7) 0.035(7) 0.058(8) -0.020(6) -0.006(6) -0.003(5) C75 0.049(7) 0.052(8) 0.038(6) -0.017(6) 0.014(5) 0.009(6) C76 0.044(7) 0.045(7) 0.031(6) 0.002(5) 0.014(5) -0.015(5) C77 0.037(6) 0.041(7) 0.045(6) 0.008(5) 0.010(5) 0.001(5) C78 0.054(8) 0.049(8) 0.066(8) 0.009(6) -0.001(6) 0.010(6) C79 0.068(8) 0.030(7) 0.070(8) 0.020(6) 0.016(7) 0.017(6) C80 0.059(8) 0.043(8) 0.061(8) -0.012(6) 0.013(6) 0.019(6) C81 0.047(7) 0.030(6) 0.036(6) -0.001(5) 0.007(5) -0.003(5) C82 0.049(8) 0.048(8) 0.049(7) -0.005(6) -0.009(6) -0.015(6) C83 0.046(7) 0.050(8) 0.044(7) 0.000(5) 0.008(5) -0.007(6) C84 0.057(8) 0.035(7) 0.052(7) -0.003(5) -0.010(6) -0.005(6) _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 1.950(11) . ? Cu1 P1 2.222(3) . ? Cu1 S1 2.486(3) . ? Cu1 S3 2.523(3) . ? Cu2 N2 1.971(11) . ? Cu2 P2 2.225(3) . ? Cu2 S2 2.433(4) . ? Cu2 S4 2.589(4) . ? Cu3 N3 2.020(9) . ? Cu3 P3 2.238(3) . ? Cu3 S3 2.453(3) . ? Cu3 S1 2.513(4) . ? Cu4 N4 1.991(9) . ? Cu4 P4 2.225(3) . ? Cu4 S4 2.453(3) . ? Cu4 S2 2.503(4) . ? Cu5 N5 1.998(9) . ? Cu5 P5 2.229(3) . ? Cu5 S5 2.482(3) 2_665 ? Cu5 S5 2.501(3) . ? Cu6 N6 1.997(8) . ? Cu6 P6 2.233(3) . ? Cu6 S6 2.425(3) . ? Cu6 S6 2.601(3) 2_665 ? Fe1 C13 2.038(11) . ? Fe1 C14 2.039(10) . ? Fe1 C11 2.041(11) . ? Fe1 C8 2.046(11) . ? Fe1 C9 2.053(11) . ? Fe1 C12 2.063(11) . ? Fe1 C6 2.064(10) . ? Fe1 C7 2.066(11) . ? Fe1 C10 2.068(10) . ? Fe1 C5 2.079(11) . ? Fe2 C34 2.026(12) . ? Fe2 C33 2.038(12) . ? Fe2 C38 2.043(13) . ? Fe2 C37 2.044(11) . ? Fe2 C35 2.047(10) . ? Fe2 C39 2.052(12) . ? Fe2 C32 2.057(12) . ? Fe2 C40 2.064(13) . ? Fe2 C36 2.089(11) . ? Fe2 C31 2.110(12) . ? Fe5 C63 2.034(9) . ? Fe5 C63 2.034(9) 2_665 ? Fe5 C61 2.036(11) 2_665 ? Fe5 C61 2.036(11) . ? Fe5 C60 2.040(11) 2_665 ? Fe5 C60 2.040(11) . ? Fe5 C62 2.062(10) . ? Fe5 C62 2.062(10) 2_665 ? Fe5 C59 2.074(10) . ? Fe5 C59 2.074(10) 2_665 ? Fe6 C74 2.033(11) 2_665 ? Fe6 C74 2.033(11) . ? Fe6 C73 2.042(10) 2_665 ? Fe6 C73 2.042(10) . ? Fe6 C76 2.075(11) . ? Fe6 C76 2.075(11) 2_665 ? Fe6 C75 2.078(10) 2_665 ? Fe6 C75 2.078(10) . ? Fe6 C72 2.081(11) 2_665 ? Fe6 C72 2.081(11) . ? S1 C2 1.643(14) . ? S2 C1 1.666(14) . ? S3 C4 1.671(12) . ? S4 C3 1.661(12) . ? S5 C58 1.669(11) . ? S5 Cu5 2.482(3) 2_665 ? S6 C57 1.663(11) . ? S6 Cu6 2.601(3) 2_665 ? P1 C5 1.815(12) . ? P1 C19 1.908(12) . ? P1 C15 1.909(11) . ? P2 C31 1.791(12) . ? P2 C45 1.893(14) . ? P2 C41 1.924(12) . ? P3 C10 1.849(11) . ? P3 C23 1.891(11) . ? P3 C27 1.900(10) . ? P4 C36 1.822(11) . ? P4 C53 1.890(12) . ? P4 C49 1.902(11) . ? P5 C59 1.828(10) . ? P5 C68 1.892(10) . ? P5 C64 1.911(11) . ? P6 C72 1.831(10) . ? P6 C77 1.892(11) . ? P6 C81 1.895(10) . ? N1 C1 1.164(14) . ? N2 C2 1.177(14) . ? N3 C3 1.146(12) . ? N4 C4 1.144(12) . ? N5 C57 1.145(12) . ? N6 C58 1.150(11) . ? C5 C6 1.413(15) . ? C5 C9 1.439(15) . ? C6 C7 1.439(15) . ? C6 H6 0.9300 . ? C7 C8 1.421(16) . ? C7 H7 0.9300 . ? C8 C9 1.384(17) . ? C8 H8 0.9300 . ? C9 H9 0.9300 . ? C10 C11 1.417(14) . ? C10 C14 1.418(15) . ? C11 C12 1.385(16) . ? C11 H11 0.9300 . ? C12 C13 1.411(18) . ? C12 H12 0.9300 . ? C13 C14 1.392(15) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 C18 1.516(18) . ? C15 C17 1.517(15) . ? C15 C16 1.518(16) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 C20 1.521(17) . ? C19 C21 1.535(18) . ? C19 C22 1.537(16) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 C26 1.525(16) . ? C23 C24 1.539(16) . ? C23 C25 1.543(16) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C29 1.516(17) . ? C27 C30 1.532(16) . ? C27 C28 1.548(15) . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C35 1.407(15) . ? C31 C32 1.455(15) . ? C32 C33 1.418(19) . ? C32 H32 0.9300 . ? C33 C34 1.395(19) . ? C33 H33 0.9300 . ? C34 C35 1.409(15) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C36 C37 1.430(17) . ? C36 C40 1.436(16) . ? C37 C38 1.415(16) . ? C37 H37 0.9300 . ? C38 C39 1.41(2) . ? C38 H38 0.9300 . ? C39 C40 1.395(19) . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? C41 C42 1.493(16) . ? C41 C43 1.502(16) . ? C41 C44 1.535(16) . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 C46 1.522(10) . ? C45 C48 1.522(10) . ? C45 C47 1.523(10) . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 C51 1.529(17) . ? C49 C50 1.533(17) . ? C49 C52 1.545(16) . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C55 1.537(16) . ? C53 C56 1.556(16) . ? C53 C54 1.567(16) . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C59 C63 1.420(14) . ? C59 C60 1.440(13) . ? C60 C61 1.411(15) . ? C60 H60 0.9300 . ? C61 C62 1.426(16) . ? C61 H61 0.9300 . ? C62 C63 1.413(14) . ? C62 H62 0.9300 . ? C63 H63 0.9300 . ? C64 C65 1.526(15) . ? C64 C66 1.526(14) . ? C64 C67 1.530(15) . ? C65 H65A 0.9600 . ? C65 H65B 0.9600 . ? C65 H65C 0.9600 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? C67 H67A 0.9600 . ? C67 H67B 0.9600 . ? C67 H67C 0.9600 . ? C68 C70 1.535(14) . ? C68 C69 1.540(14) . ? C68 C71 1.545(14) . ? C69 H69A 0.9600 . ? C69 H69B 0.9600 . ? C69 H69C 0.9600 . ? C70 H70A 0.9600 . ? C70 H70B 0.9600 . ? C70 H70C 0.9600 . ? C71 H71A 0.9600 . ? C71 H71B 0.9600 . ? C71 H71C 0.9600 . ? C72 C73 1.424(14) . ? C72 C76 1.430(14) . ? C73 C74 1.407(14) . ? C73 H73 0.9300 . ? C74 C75 1.398(15) . ? C74 H74 0.9300 . ? C75 C76 1.391(15) . ? C75 H75 0.9300 . ? C76 H76 0.9300 . ? C77 C80 1.508(14) . ? C77 C79 1.530(15) . ? C77 C78 1.550(15) . ? C78 H78A 0.9600 . ? C78 H78B 0.9600 . ? C78 H78C 0.9600 . ? C79 H79A 0.9600 . ? C79 H79B 0.9600 . ? C79 H79C 0.9600 . ? C80 H80A 0.9600 . ? C80 H80B 0.9600 . ? C80 H80C 0.9600 . ? C81 C84 1.514(14) . ? C81 C82 1.517(15) . ? C81 C83 1.546(14) . ? C82 H82A 0.9600 . ? C82 H82B 0.9600 . ? C82 H82C 0.9600 . ? C83 H83A 0.9600 . ? C83 H83B 0.9600 . ? C83 H83C 0.9600 . ? C84 H84A 0.9600 . ? C84 H84B 0.9600 . ? C84 H84C 0.9600 . ? 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 P1 124.6(3) . . ? N1 Cu1 S1 103.3(3) . . ? P1 Cu1 S1 113.16(12) . . ? N1 Cu1 S3 96.5(3) . . ? P1 Cu1 S3 116.03(11) . . ? S1 Cu1 S3 99.29(11) . . ? N2 Cu2 P2 127.9(3) . . ? N2 Cu2 S2 103.5(3) . . ? P2 Cu2 S2 110.17(13) . . ? N2 Cu2 S4 95.2(3) . . ? P2 Cu2 S4 115.97(12) . . ? S2 Cu2 S4 99.97(12) . . ? N3 Cu3 P3 129.7(3) . . ? N3 Cu3 S3 99.8(3) . . ? P3 Cu3 S3 110.36(11) . . ? N3 Cu3 S1 97.0(3) . . ? P3 Cu3 S1 115.12(12) . . ? S3 Cu3 S1 100.46(11) . . ? N4 Cu4 P4 126.2(3) . . ? N4 Cu4 S4 99.8(3) . . ? P4 Cu4 S4 115.40(11) . . ? N4 Cu4 S2 97.7(3) . . ? P4 Cu4 S2 112.14(12) . . ? S4 Cu4 S2 101.86(12) . . ? N5 Cu5 P5 128.4(3) . . ? N5 Cu5 S5 99.0(3) . 2_665 ? P5 Cu5 S5 111.92(10) . 2_665 ? N5 Cu5 S5 97.0(3) . . ? P5 Cu5 S5 114.53(10) . . ? S5 Cu5 S5 102.06(9) 2_665 . ? N6 Cu6 P6 128.4(3) . . ? N6 Cu6 S6 100.4(3) . . ? P6 Cu6 S6 114.85(10) . . ? N6 Cu6 S6 96.4(3) . 2_665 ? P6 Cu6 S6 111.82(10) . 2_665 ? S6 Cu6 S6 100.45(10) . 2_665 ? C13 Fe1 C14 39.9(4) . . ? C13 Fe1 C11 66.5(5) . . ? C14 Fe1 C11 67.6(5) . . ? C13 Fe1 C8 121.4(5) . . ? C14 Fe1 C8 159.8(5) . . ? C11 Fe1 C8 116.6(5) . . ? C13 Fe1 C9 107.2(5) . . ? C14 Fe1 C9 127.6(5) . . ? C11 Fe1 C9 149.9(5) . . ? C8 Fe1 C9 39.5(5) . . ? C13 Fe1 C12 40.2(5) . . ? C14 Fe1 C12 68.0(5) . . ? C11 Fe1 C12 39.4(4) . . ? C8 Fe1 C12 102.1(5) . . ? C9 Fe1 C12 116.4(5) . . ? C13 Fe1 C6 158.3(6) . . ? C14 Fe1 C6 126.1(4) . . ? C11 Fe1 C6 129.4(5) . . ? C8 Fe1 C6 68.1(4) . . ? C9 Fe1 C6 66.8(4) . . ? C12 Fe1 C6 161.5(6) . . ? C13 Fe1 C7 158.2(5) . . ? C14 Fe1 C7 159.7(4) . . ? C11 Fe1 C7 107.6(5) . . ? C8 Fe1 C7 40.4(5) . . ? C9 Fe1 C7 66.7(5) . . ? C12 Fe1 C7 121.8(6) . . ? C6 Fe1 C7 40.8(4) . . ? C13 Fe1 C10 67.0(5) . . ? C14 Fe1 C10 40.4(4) . . ? C11 Fe1 C10 40.4(4) . . ? C8 Fe1 C10 153.8(5) . . ? C9 Fe1 C10 166.7(5) . . ? C12 Fe1 C10 67.5(4) . . ? C6 Fe1 C10 114.0(4) . . ? C7 Fe1 C10 123.3(5) . . ? C13 Fe1 C5 121.8(5) . . ? C14 Fe1 C5 111.9(5) . . ? C11 Fe1 C5 167.4(4) . . ? C8 Fe1 C5 68.6(5) . . ? C9 Fe1 C5 40.8(4) . . ? C12 Fe1 C5 153.0(5) . . ? C6 Fe1 C5 39.9(4) . . ? C7 Fe1 C5 68.2(5) . . ? C10 Fe1 C5 131.1(4) . . ? C34 Fe2 C33 40.2(5) . . ? C34 Fe2 C38 157.7(6) . . ? C33 Fe2 C38 121.3(6) . . ? C34 Fe2 C37 159.7(5) . . ? C33 Fe2 C37 160.0(6) . . ? C38 Fe2 C37 40.5(5) . . ? C34 Fe2 C35 40.5(4) . . ? C33 Fe2 C35 68.0(5) . . ? C38 Fe2 C35 159.0(6) . . ? C37 Fe2 C35 125.9(5) . . ? C34 Fe2 C39 121.6(6) . . ? C33 Fe2 C39 102.2(6) . . ? C38 Fe2 C39 40.2(6) . . ? C37 Fe2 C39 68.4(6) . . ? C35 Fe2 C39 160.7(7) . . ? C34 Fe2 C32 67.5(6) . . ? C33 Fe2 C32 40.5(5) . . ? C38 Fe2 C32 106.3(5) . . ? C37 Fe2 C32 126.3(6) . . ? C35 Fe2 C32 67.6(5) . . ? C39 Fe2 C32 116.5(6) . . ? C34 Fe2 C40 107.9(6) . . ? C33 Fe2 C40 117.1(6) . . ? C38 Fe2 C40 66.5(6) . . ? C37 Fe2 C40 67.7(6) . . ? C35 Fe2 C40 128.7(5) . . ? C39 Fe2 C40 39.6(5) . . ? C32 Fe2 C40 150.9(5) . . ? C34 Fe2 C36 123.3(5) . . ? C33 Fe2 C36 154.1(6) . . ? C38 Fe2 C36 67.5(5) . . ? C37 Fe2 C36 40.5(5) . . ? C35 Fe2 C36 113.2(4) . . ? C39 Fe2 C36 68.1(5) . . ? C32 Fe2 C36 165.3(5) . . ? C40 Fe2 C36 40.5(4) . . ? C34 Fe2 C31 67.5(5) . . ? C33 Fe2 C31 68.3(5) . . ? C38 Fe2 C31 122.8(6) . . ? C37 Fe2 C31 111.9(5) . . ? C35 Fe2 C31 39.5(4) . . ? C39 Fe2 C31 154.0(6) . . ? C32 Fe2 C31 40.9(4) . . ? C40 Fe2 C31 166.2(5) . . ? C36 Fe2 C31 130.2(4) . . ? C63 Fe5 C63 128.2(5) . 2_665 ? C63 Fe5 C61 158.3(5) . 2_665 ? C63 Fe5 C61 67.9(4) 2_665 2_665 ? C63 Fe5 C61 67.9(4) . . ? C63 Fe5 C61 158.3(5) 2_665 . ? C61 Fe5 C61 101.5(7) 2_665 . ? C63 Fe5 C60 125.9(4) . 2_665 ? C63 Fe5 C60 68.1(4) 2_665 2_665 ? C61 Fe5 C60 40.5(4) 2_665 2_665 ? C61 Fe5 C60 116.8(5) . 2_665 ? C63 Fe5 C60 68.1(4) . . ? C63 Fe5 C60 125.9(4) 2_665 . ? C61 Fe5 C60 116.8(5) 2_665 . ? C61 Fe5 C60 40.5(4) . . ? C60 Fe5 C60 151.7(6) 2_665 . ? C63 Fe5 C62 40.3(4) . . ? C63 Fe5 C62 160.9(4) 2_665 . ? C61 Fe5 C62 119.5(5) 2_665 . ? C61 Fe5 C62 40.7(4) . . ? C60 Fe5 C62 105.3(4) 2_665 . ? C60 Fe5 C62 68.5(4) . . ? C63 Fe5 C62 160.9(4) . 2_665 ? C63 Fe5 C62 40.3(4) 2_665 2_665 ? C61 Fe5 C62 40.7(4) 2_665 2_665 ? C61 Fe5 C62 119.5(5) . 2_665 ? C60 Fe5 C62 68.5(4) 2_665 2_665 ? C60 Fe5 C62 105.3(4) . 2_665 ? C62 Fe5 C62 155.8(6) . 2_665 ? C63 Fe5 C59 40.4(4) . . ? C63 Fe5 C59 112.9(4) 2_665 . ? C61 Fe5 C59 155.0(4) 2_665 . ? C61 Fe5 C59 68.5(4) . . ? C60 Fe5 C59 164.5(4) 2_665 . ? C60 Fe5 C59 41.0(4) . . ? C62 Fe5 C59 68.5(4) . . ? C62 Fe5 C59 123.0(4) 2_665 . ? C63 Fe5 C59 112.9(4) . 2_665 ? C63 Fe5 C59 40.4(4) 2_665 2_665 ? C61 Fe5 C59 68.5(4) 2_665 2_665 ? C61 Fe5 C59 155.0(4) . 2_665 ? C60 Fe5 C59 41.0(4) 2_665 2_665 ? C60 Fe5 C59 164.5(4) . 2_665 ? C62 Fe5 C59 123.0(4) . 2_665 ? C62 Fe5 C59 68.5(4) 2_665 2_665 ? C59 Fe5 C59 129.5(5) . 2_665 ? C74 Fe6 C74 157.8(7) 2_665 . ? C74 Fe6 C73 40.4(4) 2_665 2_665 ? C74 Fe6 C73 159.4(4) . 2_665 ? C74 Fe6 C73 159.4(4) 2_665 . ? C74 Fe6 C73 40.4(4) . . ? C73 Fe6 C73 126.2(6) 2_665 . ? C74 Fe6 C76 107.5(4) 2_665 . ? C74 Fe6 C76 66.6(4) . . ? C73 Fe6 C76 128.0(4) 2_665 . ? C73 Fe6 C76 67.1(4) . . ? C74 Fe6 C76 66.6(4) 2_665 2_665 ? C74 Fe6 C76 107.5(4) . 2_665 ? C73 Fe6 C76 67.1(4) 2_665 2_665 ? C73 Fe6 C76 128.0(4) . 2_665 ? C76 Fe6 C76 151.0(6) . 2_665 ? C74 Fe6 C75 39.7(4) 2_665 2_665 ? C74 Fe6 C75 122.2(5) . 2_665 ? C73 Fe6 C75 67.1(4) 2_665 2_665 ? C73 Fe6 C75 160.8(4) . 2_665 ? C76 Fe6 C75 117.9(4) . 2_665 ? C76 Fe6 C75 39.2(4) 2_665 2_665 ? C74 Fe6 C75 122.2(5) 2_665 . ? C74 Fe6 C75 39.7(4) . . ? C73 Fe6 C75 160.8(4) 2_665 . ? C73 Fe6 C75 67.1(4) . . ? C76 Fe6 C75 39.1(4) . . ? C76 Fe6 C75 117.9(4) 2_665 . ? C75 Fe6 C75 104.4(7) 2_665 . ? C74 Fe6 C72 67.9(4) 2_665 2_665 ? C74 Fe6 C72 122.5(4) . 2_665 ? C73 Fe6 C72 40.4(4) 2_665 2_665 ? C73 Fe6 C72 112.5(4) . 2_665 ? C76 Fe6 C72 166.5(4) . 2_665 ? C76 Fe6 C72 40.2(4) 2_665 2_665 ? C75 Fe6 C72 67.2(4) 2_665 2_665 ? C75 Fe6 C72 154.2(4) . 2_665 ? C74 Fe6 C72 122.5(4) 2_665 . ? C74 Fe6 C72 67.9(4) . . ? C73 Fe6 C72 112.5(4) 2_665 . ? C73 Fe6 C72 40.4(4) . . ? C76 Fe6 C72 40.2(4) . . ? C76 Fe6 C72 166.5(4) 2_665 . ? C75 Fe6 C72 154.1(4) 2_665 . ? C75 Fe6 C72 67.2(4) . . ? C72 Fe6 C72 130.6(5) 2_665 . ? C2 S1 Cu1 96.9(4) . . ? C2 S1 Cu3 102.5(4) . . ? Cu1 S1 Cu3 79.22(10) . . ? C1 S2 Cu2 97.6(4) . . ? C1 S2 Cu4 101.3(4) . . ? Cu2 S2 Cu4 79.44(11) . . ? C4 S3 Cu3 101.4(4) . . ? C4 S3 Cu1 100.8(4) . . ? Cu3 S3 Cu1 79.65(10) . . ? C3 S4 Cu4 101.6(4) . . ? C3 S4 Cu2 102.0(4) . . ? Cu4 S4 Cu2 77.42(10) . . ? C58 S5 Cu5 100.5(3) . 2_665 ? C58 S5 Cu5 100.4(3) . . ? Cu5 S5 Cu5 77.23(9) 2_665 . ? C57 S6 Cu6 99.4(4) . . ? C57 S6 Cu6 99.3(4) . 2_665 ? Cu6 S6 Cu6 78.86(10) . 2_665 ? C5 P1 C19 100.4(5) . . ? C5 P1 C15 109.5(5) . . ? C19 P1 C15 110.0(5) . . ? C5 P1 Cu1 112.7(3) . . ? C19 P1 Cu1 111.8(4) . . ? C15 P1 Cu1 111.9(4) . . ? C31 P2 C45 109.2(5) . . ? C31 P2 C41 99.4(5) . . ? C45 P2 C41 110.4(6) . . ? C31 P2 Cu2 114.4(4) . . ? C45 P2 Cu2 112.6(3) . . ? C41 P2 Cu2 110.1(4) . . ? C10 P3 C23 107.1(5) . . ? C10 P3 C27 99.9(5) . . ? C23 P3 C27 110.1(5) . . ? C10 P3 Cu3 115.8(4) . . ? C23 P3 Cu3 112.1(4) . . ? C27 P3 Cu3 111.1(4) . . ? C36 P4 C53 107.1(6) . . ? C36 P4 C49 100.0(5) . . ? C53 P4 C49 110.3(6) . . ? C36 P4 Cu4 116.0(4) . . ? C53 P4 Cu4 111.8(4) . . ? C49 P4 Cu4 110.9(4) . . ? C59 P5 C68 108.7(4) . . ? C59 P5 C64 100.4(4) . . ? C68 P5 C64 108.4(5) . . ? C59 P5 Cu5 115.6(3) . . ? C68 P5 Cu5 111.5(3) . . ? C64 P5 Cu5 111.6(3) . . ? C72 P6 C77 100.1(5) . . ? C72 P6 C81 108.3(5) . . ? C77 P6 C81 109.8(5) . . ? C72 P6 Cu6 115.3(4) . . ? C77 P6 Cu6 110.8(3) . . ? C81 P6 Cu6 111.9(3) . . ? C1 N1 Cu1 152.9(10) . . ? C2 N2 Cu2 153.0(10) . . ? C3 N3 Cu3 149.6(9) . . ? C4 N4 Cu4 149.3(9) . . ? C57 N5 Cu5 154.4(9) . . ? C58 N6 Cu6 153.8(9) . . ? N1 C1 S2 178.5(12) . . ? N2 C2 S1 178.5(12) . . ? N3 C3 S4 178.9(11) . . ? N4 C4 S3 178.5(10) . . ? C6 C5 C9 105.2(10) . . ? C6 C5 P1 119.6(8) . . ? C9 C5 P1 133.5(9) . . ? C6 C5 Fe1 69.5(6) . . ? C9 C5 Fe1 68.6(6) . . ? P1 C5 Fe1 137.0(5) . . ? C5 C6 C7 109.1(10) . . ? C5 C6 Fe1 70.6(6) . . ? C7 C6 Fe1 69.7(6) . . ? C5 C6 H6 125.4 . . ? C7 C6 H6 125.4 . . ? Fe1 C6 H6 125.8 . . ? C8 C7 C6 107.3(11) . . ? C8 C7 Fe1 69.1(7) . . ? C6 C7 Fe1 69.5(6) . . ? C8 C7 H7 126.4 . . ? C6 C7 H7 126.4 . . ? Fe1 C7 H7 126.6 . . ? C9 C8 C7 107.6(11) . . ? C9 C8 Fe1 70.5(6) . . ? C7 C8 Fe1 70.5(6) . . ? C9 C8 H8 126.2 . . ? C7 C8 H8 126.2 . . ? Fe1 C8 H8 124.4 . . ? C8 C9 C5 110.8(11) . . ? C8 C9 Fe1 70.0(7) . . ? C5 C9 Fe1 70.6(6) . . ? C8 C9 H9 124.6 . . ? C5 C9 H9 124.6 . . ? Fe1 C9 H9 126.4 . . ? C11 C10 C14 106.4(10) . . ? C11 C10 P3 132.2(9) . . ? C14 C10 P3 120.4(8) . . ? C11 C10 Fe1 68.8(6) . . ? C14 C10 Fe1 68.7(6) . . ? P3 C10 Fe1 135.7(5) . . ? C12 C11 C10 110.0(11) . . ? C12 C11 Fe1 71.1(7) . . ? C10 C11 Fe1 70.8(6) . . ? C12 C11 H11 125.0 . . ? C10 C11 H11 125.0 . . ? Fe1 C11 H11 124.6 . . ? C11 C12 C13 106.3(10) . . ? C11 C12 Fe1 69.4(6) . . ? C13 C12 Fe1 68.9(7) . . ? C11 C12 H12 126.9 . . ? C13 C12 H12 126.9 . . ? Fe1 C12 H12 126.4 . . ? C14 C13 C12 109.8(11) . . ? C14 C13 Fe1 70.1(6) . . ? C12 C13 Fe1 70.8(7) . . ? C14 C13 H13 125.1 . . ? C12 C13 H13 125.1 . . ? Fe1 C13 H13 125.6 . . ? C13 C14 C10 107.5(12) . . ? C13 C14 Fe1 70.0(7) . . ? C10 C14 Fe1 70.9(6) . . ? C13 C14 H14 126.3 . . ? C10 C14 H14 126.3 . . ? Fe1 C14 H14 124.4 . . ? C18 C15 C17 108.6(10) . . ? C18 C15 C16 107.5(10) . . ? C17 C15 C16 109.0(10) . . ? C18 C15 P1 106.3(8) . . ? C17 C15 P1 117.3(8) . . ? C16 C15 P1 107.8(8) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C21 108.8(11) . . ? C20 C19 C22 108.9(11) . . ? C21 C19 C22 106.7(11) . . ? C20 C19 P1 116.1(9) . . ? C21 C19 P1 109.3(9) . . ? C22 C19 P1 106.6(8) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C26 C23 C24 108.6(10) . . ? C26 C23 C25 108.3(10) . . ? C24 C23 C25 106.9(10) . . ? C26 C23 P3 117.5(9) . . ? C24 C23 P3 108.1(8) . . ? C25 C23 P3 107.1(8) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C29 C27 C30 107.8(10) . . ? C29 C27 C28 113.7(11) . . ? C30 C27 C28 106.8(10) . . ? C29 C27 P3 115.5(8) . . ? C30 C27 P3 105.8(8) . . ? C28 C27 P3 106.6(8) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C35 C31 C32 105.7(11) . . ? C35 C31 P2 121.1(8) . . ? C32 C31 P2 132.3(10) . . ? C35 C31 Fe2 67.8(6) . . ? C32 C31 Fe2 67.6(7) . . ? P2 C31 Fe2 136.8(6) . . ? C33 C32 C31 108.4(12) . . ? C33 C32 Fe2 69.0(8) . . ? C31 C32 Fe2 71.5(7) . . ? C33 C32 H32 125.8 . . ? C31 C32 H32 125.8 . . ? Fe2 C32 H32 125.2 . . ? C34 C33 C32 107.5(12) . . ? C34 C33 Fe2 69.4(7) . . ? C32 C33 Fe2 70.4(7) . . ? C34 C33 H33 126.2 . . ? C32 C33 H33 126.2 . . ? Fe2 C33 H33 125.5 . . ? C33 C34 C35 109.0(13) . . ? C33 C34 Fe2 70.4(7) . . ? C35 C34 Fe2 70.6(6) . . ? C33 C34 H34 125.5 . . ? C35 C34 H34 125.5 . . ? Fe2 C34 H34 125.1 . . ? C31 C35 C34 109.3(11) . . ? C31 C35 Fe2 72.6(6) . . ? C34 C35 Fe2 68.9(6) . . ? C31 C35 H35 125.3 . . ? C34 C35 H35 125.3 . . ? Fe2 C35 H35 124.7 . . ? C37 C36 C40 105.9(11) . . ? C37 C36 P4 120.4(9) . . ? C40 C36 P4 132.8(11) . . ? C37 C36 Fe2 68.1(6) . . ? C40 C36 Fe2 68.9(7) . . ? P4 C36 Fe2 135.5(6) . . ? C38 C37 C36 107.7(13) . . ? C38 C37 Fe2 69.7(7) . . ? C36 C37 Fe2 71.4(7) . . ? C38 C37 H37 126.2 . . ? C36 C37 H37 126.2 . . ? Fe2 C37 H37 124.3 . . ? C39 C38 C37 109.4(13) . . ? C39 C38 Fe2 70.2(8) . . ? C37 C38 Fe2 69.8(7) . . ? C39 C38 H38 125.3 . . ? C37 C38 H38 125.3 . . ? Fe2 C38 H38 126.3 . . ? C40 C39 C38 107.0(12) . . ? C40 C39 Fe2 70.7(7) . . ? C38 C39 Fe2 69.6(8) . . ? C40 C39 H39 126.5 . . ? C38 C39 H39 126.5 . . ? Fe2 C39 H39 124.9 . . ? C39 C40 C36 109.9(14) . . ? C39 C40 Fe2 69.7(8) . . ? C36 C40 Fe2 70.7(7) . . ? C39 C40 H40 125.0 . . ? C36 C40 H40 125.0 . . ? Fe2 C40 H40 126.2 . . ? C42 C41 C43 107.2(11) . . ? C42 C41 C44 109.7(11) . . ? C43 C41 C44 109.3(11) . . ? C42 C41 P2 106.7(8) . . ? C43 C41 P2 109.3(9) . . ? C44 C41 P2 114.3(9) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 C48 106.7(12) . . ? C46 C45 C47 108.5(11) . . ? C48 C45 C47 106.9(11) . . ? C46 C45 P2 109.0(8) . . ? C48 C45 P2 108.5(9) . . ? C47 C45 P2 116.8(9) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C51 C49 C50 109.1(11) . . ? C51 C49 C52 110.6(11) . . ? C50 C49 C52 107.2(11) . . ? C51 C49 P4 113.7(8) . . ? C50 C49 P4 107.0(8) . . ? C52 C49 P4 109.0(8) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C55 C53 C56 105.9(10) . . ? C55 C53 C54 107.4(11) . . ? C56 C53 C54 110.6(11) . . ? C55 C53 P4 108.5(8) . . ? C56 C53 P4 108.4(9) . . ? C54 C53 P4 115.6(9) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? N5 C57 S6 179.1(12) . . ? N6 C58 S5 178.0(10) . . ? C63 C59 C60 105.7(9) . . ? C63 C59 P5 121.4(7) . . ? C60 C59 P5 131.8(8) . . ? C63 C59 Fe5 68.3(5) . . ? C60 C59 Fe5 68.3(6) . . ? P5 C59 Fe5 136.7(5) . . ? C61 C60 C59 108.5(10) . . ? C61 C60 Fe5 69.6(7) . . ? C59 C60 Fe5 70.8(6) . . ? C61 C60 H60 125.8 . . ? C59 C60 H60 125.8 . . ? Fe5 C60 H60 125.4 . . ? C60 C61 C62 108.8(10) . . ? C60 C61 Fe5 69.9(6) . . ? C62 C61 Fe5 70.6(6) . . ? C60 C61 H61 125.6 . . ? C62 C61 H61 125.6 . . ? Fe5 C61 H61 125.5 . . ? C63 C62 C61 106.3(10) . . ? C63 C62 Fe5 68.8(5) . . ? C61 C62 Fe5 68.7(6) . . ? C63 C62 H62 126.8 . . ? C61 C62 H62 126.8 . . ? Fe5 C62 H62 127.3 . . ? C62 C63 C59 110.6(9) . . ? C62 C63 Fe5 70.9(6) . . ? C59 C63 Fe5 71.3(5) . . ? C62 C63 H63 124.7 . . ? C59 C63 H63 124.7 . . ? Fe5 C63 H63 124.7 . . ? C65 C64 C66 109.8(10) . . ? C65 C64 C67 107.6(9) . . ? C66 C64 C67 107.9(10) . . ? C65 C64 P5 110.9(7) . . ? C66 C64 P5 115.3(8) . . ? C67 C64 P5 105.0(7) . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C64 C67 H67A 109.5 . . ? C64 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C64 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C70 C68 C69 107.8(8) . . ? C70 C68 C71 111.4(9) . . ? C69 C68 C71 109.1(9) . . ? C70 C68 P5 106.2(7) . . ? C69 C68 P5 106.8(7) . . ? C71 C68 P5 115.2(7) . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C68 C70 H70A 109.5 . . ? C68 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C68 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C68 C71 H71A 109.5 . . ? C68 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C68 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C73 C72 C76 105.7(9) . . ? C73 C72 P6 121.9(8) . . ? C76 C72 P6 131.3(8) . . ? C73 C72 Fe6 68.3(6) . . ? C76 C72 Fe6 69.6(6) . . ? P6 C72 Fe6 135.4(5) . . ? C74 C73 C72 108.5(9) . . ? C74 C73 Fe6 69.4(6) . . ? C72 C73 Fe6 71.3(6) . . ? C74 C73 H73 125.8 . . ? C72 C73 H73 125.8 . . ? Fe6 C73 H73 125.1 . . ? C75 C74 C73 108.5(10) . . ? C75 C74 Fe6 71.9(6) . . ? C73 C74 Fe6 70.2(6) . . ? C75 C74 H74 125.8 . . ? C73 C74 H74 125.8 . . ? Fe6 C74 H74 123.8 . . ? C76 C75 C74 108.0(10) . . ? C76 C75 Fe6 70.3(6) . . ? C74 C75 Fe6 68.4(6) . . ? C76 C75 H75 126.0 . . ? C74 C75 H75 126.0 . . ? Fe6 C75 H75 126.9 . . ? C75 C76 C72 109.4(9) . . ? C75 C76 Fe6 70.6(6) . . ? C72 C76 Fe6 70.1(6) . . ? C75 C76 H76 125.3 . . ? C72 C76 H76 125.3 . . ? Fe6 C76 H76 125.6 . . ? C80 C77 C79 108.5(10) . . ? C80 C77 C78 111.3(9) . . ? C79 C77 C78 105.1(9) . . ? C80 C77 P6 115.2(8) . . ? C79 C77 P6 106.2(7) . . ? C78 C77 P6 110.0(8) . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C77 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C77 C79 H79A 109.5 . . ? C77 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C77 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C77 C80 H80A 109.5 . . ? C77 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C77 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C84 C81 C82 106.6(9) . . ? C84 C81 C83 109.0(9) . . ? C82 C81 C83 109.2(9) . . ? C84 C81 P6 107.4(7) . . ? C82 C81 P6 108.0(7) . . ? C83 C81 P6 116.2(7) . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C81 C83 H83A 109.5 . . ? C81 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C81 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C81 C84 H84A 109.5 . . ? C81 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C81 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? 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 C19 P1 C5 C6 -80.2(9) . . . . ? C15 P1 C5 C6 164.1(8) . . . . ? Cu1 P1 C5 C6 38.9(9) . . . . ? C19 P1 C5 C9 82.5(11) . . . . ? C15 P1 C5 C9 -33.3(12) . . . . ? Cu1 P1 C5 C9 -158.5(9) . . . . ? C19 P1 C5 Fe1 -171.2(8) . . . . ? C15 P1 C5 Fe1 73.0(9) . . . . ? Cu1 P1 C5 Fe1 -52.2(9) . . . . ? C9 C5 C6 C7 0.4(11) . . . . ? P1 C5 C6 C7 167.5(7) . . . . ? Fe1 C5 C6 C7 -59.2(7) . . . . ? C9 C5 C6 Fe1 59.7(7) . . . . ? P1 C5 C6 Fe1 -133.3(7) . . . . ? C5 C6 C7 C8 0.9(12) . . . . ? Fe1 C6 C7 C8 -59.0(8) . . . . ? C5 C6 C7 Fe1 59.8(7) . . . . ? C6 C7 C8 C9 -1.8(13) . . . . ? Fe1 C7 C8 C9 -61.1(8) . . . . ? C6 C7 C8 Fe1 59.3(7) . . . . ? C7 C8 C9 C5 2.2(13) . . . . ? Fe1 C8 C9 C5 -59.0(8) . . . . ? C7 C8 C9 Fe1 61.1(8) . . . . ? C6 C5 C9 C8 -1.6(12) . . . . ? P1 C5 C9 C8 -166.0(9) . . . . ? Fe1 C5 C9 C8 58.6(8) . . . . ? C6 C5 C9 Fe1 -60.2(7) . . . . ? P1 C5 C9 Fe1 135.4(10) . . . . ? C23 P3 C10 C11 -25.2(11) . . . . ? C27 P3 C10 C11 89.5(11) . . . . ? Cu3 P3 C10 C11 -151.1(9) . . . . ? C23 P3 C10 C14 167.9(8) . . . . ? C27 P3 C10 C14 -77.4(9) . . . . ? Cu3 P3 C10 C14 42.0(9) . . . . ? C23 P3 C10 Fe1 78.0(10) . . . . ? C27 P3 C10 Fe1 -167.2(9) . . . . ? Cu3 P3 C10 Fe1 -47.9(10) . . . . ? C14 C10 C11 C12 2.0(12) . . . . ? P3 C10 C11 C12 -166.2(8) . . . . ? Fe1 C10 C11 C12 60.6(8) . . . . ? C14 C10 C11 Fe1 -58.6(7) . . . . ? P3 C10 C11 Fe1 133.1(9) . . . . ? C10 C11 C12 C13 -1.1(13) . . . . ? Fe1 C11 C12 C13 59.3(8) . . . . ? C10 C11 C12 Fe1 -60.5(8) . . . . ? C11 C12 C13 C14 -0.2(13) . . . . ? Fe1 C12 C13 C14 59.4(8) . . . . ? C11 C12 C13 Fe1 -59.7(8) . . . . ? C12 C13 C14 C10 1.4(12) . . . . ? Fe1 C13 C14 C10 61.4(7) . . . . ? C12 C13 C14 Fe1 -59.9(8) . . . . ? C11 C10 C14 C13 -2.1(11) . . . . ? P3 C10 C14 C13 167.8(7) . . . . ? Fe1 C10 C14 C13 -60.8(7) . . . . ? C11 C10 C14 Fe1 58.7(7) . . . . ? P3 C10 C14 Fe1 -131.4(7) . . . . ? C10 P3 C23 C26 71.2(10) . . . . ? C27 P3 C23 C26 -36.5(11) . . . . ? Cu3 P3 C23 C26 -160.7(8) . . . . ? C10 P3 C23 C24 -52.0(9) . . . . ? C27 P3 C23 C24 -159.7(8) . . . . ? Cu3 P3 C23 C24 76.1(8) . . . . ? C10 P3 C23 C25 -166.8(8) . . . . ? C27 P3 C23 C25 85.5(9) . . . . ? Cu3 P3 C23 C25 -38.8(9) . . . . ? C10 P3 C27 C29 -45.4(11) . . . . ? C23 P3 C27 C29 67.0(11) . . . . ? Cu3 P3 C27 C29 -168.2(9) . . . . ? C10 P3 C27 C30 73.7(9) . . . . ? C23 P3 C27 C30 -173.9(8) . . . . ? Cu3 P3 C27 C30 -49.1(8) . . . . ? C10 P3 C27 C28 -172.8(9) . . . . ? C23 P3 C27 C28 -60.4(10) . . . . ? Cu3 P3 C27 C28 64.4(9) . . . . ? C45 P2 C31 C35 164.4(8) . . . . ? C41 P2 C31 C35 -80.1(9) . . . . ? Cu2 P2 C31 C35 37.1(9) . . . . ? C45 P2 C31 C32 -28.0(12) . . . . ? C41 P2 C31 C32 87.6(11) . . . . ? Cu2 P2 C31 C32 -155.2(9) . . . . ? C45 P2 C31 Fe2 74.4(9) . . . . ? C41 P2 C31 Fe2 -170.0(8) . . . . ? Cu2 P2 C31 Fe2 -52.8(9) . . . . ? C35 C31 C32 C33 2.1(12) . . . . ? P2 C31 C32 C33 -166.9(9) . . . . ? Fe2 C31 C32 C33 59.4(8) . . . . ? C35 C31 C32 Fe2 -57.3(7) . . . . ? P2 C31 C32 Fe2 133.6(10) . . . . ? C31 C32 C33 C34 -1.2(13) . . . . ? Fe2 C32 C33 C34 59.8(8) . . . . ? C31 C32 C33 Fe2 -61.0(8) . . . . ? C32 C33 C34 C35 -0.2(13) . . . . ? Fe2 C33 C34 C35 60.3(8) . . . . ? C32 C33 C34 Fe2 -60.4(8) . . . . ? C32 C31 C35 C34 -2.2(12) . . . . ? P2 C31 C35 C34 168.3(8) . . . . ? Fe2 C31 C35 C34 -59.4(7) . . . . ? C32 C31 C35 Fe2 57.2(7) . . . . ? P2 C31 C35 Fe2 -132.3(7) . . . . ? C33 C34 C35 C31 1.6(13) . . . . ? Fe2 C34 C35 C31 61.7(8) . . . . ? C33 C34 C35 Fe2 -60.1(8) . . . . ? C53 P4 C36 C37 169.7(9) . . . . ? C49 P4 C36 C37 -75.3(10) . . . . ? Cu4 P4 C36 C37 44.0(10) . . . . ? C53 P4 C36 C40 -23.1(12) . . . . ? C49 P4 C36 C40 92.0(12) . . . . ? Cu4 P4 C36 C40 -148.7(10) . . . . ? C53 P4 C36 Fe2 80.8(10) . . . . ? C49 P4 C36 Fe2 -164.1(9) . . . . ? Cu4 P4 C36 Fe2 -44.9(10) . . . . ? C40 C36 C37 C38 -1.8(12) . . . . ? P4 C36 C37 C38 168.5(8) . . . . ? Fe2 C36 C37 C38 -60.6(8) . . . . ? C40 C36 C37 Fe2 58.8(7) . . . . ? P4 C36 C37 Fe2 -130.9(8) . . . . ? C36 C37 C38 C39 2.5(14) . . . . ? Fe2 C37 C38 C39 -59.2(9) . . . . ? C36 C37 C38 Fe2 61.7(8) . . . . ? C37 C38 C39 C40 -2.1(15) . . . . ? Fe2 C38 C39 C40 -61.1(9) . . . . ? C37 C38 C39 Fe2 58.9(9) . . . . ? C38 C39 C40 C36 1.0(14) . . . . ? Fe2 C39 C40 C36 -59.4(8) . . . . ? C38 C39 C40 Fe2 60.4(9) . . . . ? C37 C36 C40 C39 0.5(13) . . . . ? P4 C36 C40 C39 -168.1(9) . . . . ? Fe2 C36 C40 C39 58.8(9) . . . . ? C37 C36 C40 Fe2 -58.3(8) . . . . ? P4 C36 C40 Fe2 133.1(10) . . . . ? C31 P2 C45 C46 -166.5(9) . . . . ? C41 P2 C45 C46 85.2(10) . . . . ? Cu2 P2 C45 C46 -38.3(10) . . . . ? C31 P2 C45 C48 -50.7(9) . . . . ? C41 P2 C45 C48 -159.0(8) . . . . ? Cu2 P2 C45 C48 77.5(8) . . . . ? C31 P2 C45 C47 70.1(12) . . . . ? C41 P2 C45 C47 -38.2(12) . . . . ? Cu2 P2 C45 C47 -161.7(10) . . . . ? C36 P4 C53 C55 -168.5(8) . . . . ? C49 P4 C53 C55 83.5(9) . . . . ? Cu4 P4 C53 C55 -40.3(9) . . . . ? C36 P4 C53 C56 -53.9(9) . . . . ? C49 P4 C53 C56 -161.9(8) . . . . ? Cu4 P4 C53 C56 74.3(9) . . . . ? C36 P4 C53 C54 70.9(10) . . . . ? C49 P4 C53 C54 -37.1(11) . . . . ? Cu4 P4 C53 C54 -160.9(8) . . . . ? C68 P5 C59 C63 168.4(7) . . . . ? C64 P5 C59 C63 -78.0(8) . . . . ? Cu5 P5 C59 C63 42.1(8) . . . . ? C68 P5 C59 C60 -25.4(10) . . . . ? C64 P5 C59 C60 88.2(10) . . . . ? Cu5 P5 C59 C60 -151.6(8) . . . . ? C68 P5 C59 Fe5 77.5(8) . . . . ? C64 P5 C59 Fe5 -168.9(7) . . . . ? Cu5 P5 C59 Fe5 -48.8(8) . . . . ? C63 C59 C60 C61 1.4(11) . . . . ? P5 C59 C60 C61 -166.5(8) . . . . ? Fe5 C59 C60 C61 59.6(8) . . . . ? C63 C59 C60 Fe5 -58.2(6) . . . . ? P5 C59 C60 Fe5 133.9(8) . . . . ? C59 C60 C61 C62 -0.3(12) . . . . ? Fe5 C60 C61 C62 60.1(8) . . . . ? C59 C60 C61 Fe5 -60.4(7) . . . . ? C60 C61 C62 C63 -0.9(12) . . . . ? Fe5 C61 C62 C63 58.7(7) . . . . ? C60 C61 C62 Fe5 -59.6(8) . . . . ? C61 C62 C63 C59 1.9(11) . . . . ? Fe5 C62 C63 C59 60.5(7) . . . . ? C61 C62 C63 Fe5 -58.6(7) . . . . ? C60 C59 C63 C62 -2.0(11) . . . . ? P5 C59 C63 C62 167.4(7) . . . . ? Fe5 C59 C63 C62 -60.2(7) . . . . ? C60 C59 C63 Fe5 58.2(6) . . . . ? P5 C59 C63 Fe5 -132.4(7) . . . . ? C59 P5 C68 C70 -166.6(7) . . . . ? C64 P5 C68 C70 85.1(8) . . . . ? Cu5 P5 C68 C70 -38.1(8) . . . . ? C59 P5 C68 C69 -51.8(7) . . . . ? C64 P5 C68 C69 -160.0(6) . . . . ? Cu5 P5 C68 C69 76.7(7) . . . . ? C59 P5 C68 C71 69.5(9) . . . . ? C64 P5 C68 C71 -38.7(9) . . . . ? Cu5 P5 C68 C71 -161.9(7) . . . . ? C77 P6 C72 C73 78.0(9) . . . . ? C81 P6 C72 C73 -167.1(8) . . . . ? Cu6 P6 C72 C73 -40.8(9) . . . . ? C77 P6 C72 C76 -87.9(11) . . . . ? C81 P6 C72 C76 27.0(11) . . . . ? Cu6 P6 C72 C76 153.2(9) . . . . ? C77 P6 C72 Fe6 168.7(8) . . . . ? C81 P6 C72 Fe6 -76.4(9) . . . . ? Cu6 P6 C72 Fe6 49.9(9) . . . . ? C76 C72 C73 C74 -0.3(12) . . . . ? P6 C72 C73 C74 -169.4(8) . . . . ? Fe6 C72 C73 C74 59.7(7) . . . . ? C76 C72 C73 Fe6 -60.0(7) . . . . ? P6 C72 C73 Fe6 130.9(7) . . . . ? C72 C73 C74 C75 1.2(12) . . . . ? Fe6 C73 C74 C75 62.0(8) . . . . ? C72 C73 C74 Fe6 -60.9(7) . . . . ? C73 C74 C75 C76 -1.6(13) . . . . ? Fe6 C74 C75 C76 59.3(8) . . . . ? C73 C74 C75 Fe6 -60.9(8) . . . . ? C74 C75 C76 C72 1.4(13) . . . . ? Fe6 C75 C76 C72 59.6(8) . . . . ? C74 C75 C76 Fe6 -58.1(8) . . . . ? C73 C72 C76 C75 -0.7(12) . . . . ? P6 C72 C76 C75 166.9(8) . . . . ? Fe6 C72 C76 C75 -59.8(8) . . . . ? C73 C72 C76 Fe6 59.1(7) . . . . ? P6 C72 C76 Fe6 -133.2(9) . . . . ? C72 P6 C77 C80 41.3(9) . . . . ? C81 P6 C77 C80 -72.4(9) . . . . ? Cu6 P6 C77 C80 163.5(7) . . . . ? C72 P6 C77 C79 -78.8(8) . . . . ? C81 P6 C77 C79 167.4(7) . . . . ? Cu6 P6 C77 C79 43.4(8) . . . . ? C72 P6 C77 C78 168.1(7) . . . . ? C81 P6 C77 C78 54.3(8) . . . . ? Cu6 P6 C77 C78 -69.8(7) . . . . ? C72 P6 C81 C84 167.6(7) . . . . ? C77 P6 C81 C84 -84.0(8) . . . . ? Cu6 P6 C81 C84 39.4(8) . . . . ? C72 P6 C81 C82 53.0(8) . . . . ? C77 P6 C81 C82 161.4(7) . . . . ? Cu6 P6 C81 C82 -75.2(7) . . . . ? C72 P6 C81 C83 -70.0(9) . . . . ? C77 P6 C81 C83 38.3(9) . . . . ? Cu6 P6 C81 C83 161.7(7) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C6 H6 S3 0.93 2.68 3.538(11) 153.8 . C14 H14 S1 0.93 2.95 3.776(13) 148.9 . C16 H16A S1 0.96 2.87 3.791(13) 160.6 . C24 H24A S3 0.96 2.85 3.766(13) 160.9 . C35 H35 S4 0.93 2.80 3.660(12) 155.0 . C37 H37 S2 0.93 2.85 3.665(14) 147.6 . C48 H48A S2 0.96 2.88 3.783(13) 158.0 . C56 H56A S4 0.96 2.98 3.896(14) 160.6 . C63 H63 S5 0.93 2.90 3.733(10) 149.8 . C69 H69A S5 0.96 2.86 3.784(10) 161.1 2_665 C73 H73 S6 0.93 2.81 3.656(11) 150.9 2_665 C82 H82C S6 0.96 3.00 3.912(12) 158.9 . _refine_diff_density_max 0.530 _refine_diff_density_min -0.349 _refine_diff_density_rms 0.086 _shelxl_version_number 2013-3 _shelx_res_file ; TITL 41(squeeze) in Aba2 CELL 0.71073 32.8225 32.0875 21.1255 90 90 90 ZERR 12 0.0032 0.002 0.0009 0 0 0 LATT -5 SYMM -X,-Y,+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,+Z SFAC C H Cu Fe N P S UNIT 672 1056 48 24 48 48 48 SADI 0.005 C45 C46 C45 C47 C45 C48 DELU 0.005 0.005 C45 C46 C47 C48 DELU C10 C14 DELU C23 C24 DELU C49 C50 DELU C75 C76 DELU C77 C79 DELU S3 C4 DELU N4 C4 DELU C8 C9 DELU C15 C18 DELU C64 C67 DELU C33 C39 DELU C61 C27 C64 EADP C47 C46 OMIT -3.0 OMIT 3 4 0 OMIT 6 2 0 OMIT 4 2 -2 OMIT 5 4 0 OMIT 2 5 -1 OMIT 5 2 0 OMIT 4 2 2 OMIT 2 5 1 OMIT 0 0 -4 L.S. 20 acta 50 fmap 2 PLAN 5 wpdb -2 list 4 bond $h conf more 2 ABIN HTAB C6 S3 HTAB C14 S1 HTAB C16 S1 HTAB C24 S3 HTAB C35 S4 HTAB C37 S2 HTAB C48 S2 HTAB C56 S4 HTAB C63 S5 EQIV $1 -x+1, -y+1, z HTAB C69 S5_$1 HTAB C73 S6_$1 HTAB C82 S6 WGHT 0.055000 FVAR 0.09604 CU1 3 0.724805 0.382964 0.496064 11.00000 0.04576 0.05596 = 0.06204 -0.00682 -0.01907 -0.00932 CU2 3 0.637558 0.285508 0.354552 11.00000 0.07020 0.04190 = 0.06729 -0.01571 -0.01888 -0.01008 CU3 3 0.681677 0.445369 0.399684 11.00000 0.04891 0.04577 = 0.04658 -0.00391 -0.00596 -0.01624 CU4 3 0.574890 0.324830 0.450744 11.00000 0.05877 0.04214 = 0.04787 -0.00135 -0.00784 -0.01946 CU5 3 0.514406 0.546167 1.051876 11.00000 0.05384 0.04468 = 0.02209 -0.00677 -0.00065 0.00290 CU6 3 0.546967 0.486934 0.821684 11.00000 0.05476 0.05186 = 0.02234 -0.00136 0.00737 0.00568 FE1 4 0.786667 0.507925 0.504002 11.00000 0.03525 0.05580 = 0.03315 0.00434 -0.00747 -0.01817 FE2 4 0.520712 0.209436 0.362278 11.00000 0.08643 0.03963 = 0.03353 -0.00381 0.00128 -0.02993 FE5 4 0.500000 0.500000 1.254657 10.50000 0.03404 0.04851 = 0.02374 0.00000 0.00000 -0.00092 FE6 4 0.500000 0.500000 0.620446 10.50000 0.04494 0.03353 = 0.02305 0.00000 0.00000 -0.00346 S1 7 0.734450 0.390143 0.379865 11.00000 0.04215 0.05287 = 0.05076 -0.00768 -0.00693 -0.00531 S2 7 0.632400 0.274938 0.468320 11.00000 0.06706 0.03945 = 0.05991 -0.00307 -0.01977 -0.01258 S3 7 0.664039 0.430227 0.510140 11.00000 0.04421 0.04520 = 0.03595 -0.00686 -0.00343 -0.01458 S4 7 0.585750 0.345617 0.340292 11.00000 0.05625 0.04545 = 0.04118 -0.00156 -0.01201 -0.01670 S5 7 0.556081 0.481185 1.042760 11.00000 0.03771 0.03873 = 0.02270 0.00141 -0.00073 0.00545 S6 7 0.519462 0.556834 0.830792 11.00000 0.05296 0.03869 = 0.02421 0.00031 0.00206 0.00285 P1 6 0.780043 0.399575 0.551400 11.00000 0.03061 0.05288 = 0.03659 0.00195 -0.00696 -0.00093 P2 6 0.623247 0.226604 0.303595 11.00000 0.06129 0.03135 = 0.05144 -0.00987 -0.01402 0.00031 P3 6 0.703875 0.511013 0.390259 11.00000 0.03206 0.04212 = 0.03159 0.00046 -0.00431 -0.00375 P4 6 0.514639 0.296167 0.471475 11.00000 0.05700 0.03164 = 0.03074 0.00223 -0.00003 -0.01513 P5 6 0.523680 0.581526 1.141534 11.00000 0.02833 0.03313 = 0.02314 -0.00573 0.00055 0.00338 P6 6 0.580124 0.474044 0.731459 11.00000 0.03440 0.02914 = 0.02299 0.00103 0.00607 -0.00166 N1 5 0.695166 0.330575 0.504231 11.00000 0.05580 0.05470 = 0.07067 -0.00909 -0.02114 -0.00584 N2 5 0.686215 0.321022 0.345428 11.00000 0.05891 0.06154 = 0.05501 -0.01570 -0.00973 0.00280 N3 5 0.635006 0.416420 0.355496 11.00000 0.05257 0.04089 = 0.04216 -0.00521 -0.01225 -0.01638 N4 5 0.599159 0.373780 0.494677 11.00000 0.05343 0.03955 = 0.04189 -0.00895 0.00085 -0.01850 N5 5 0.522128 0.565848 0.962935 11.00000 0.04526 0.03365 = 0.02858 0.00026 0.00279 0.00197 N6 5 0.565933 0.477600 0.910369 11.00000 0.03961 0.04942 = 0.02411 0.00527 -0.00061 0.00463 C1 1 0.669614 0.307263 0.489831 11.00000 0.05845 0.05666 = 0.03729 0.00338 -0.01490 0.00781 C2 1 0.706644 0.349810 0.359075 11.00000 0.04558 0.06202 = 0.03659 -0.00099 -0.00568 0.00869 C3 1 0.615111 0.387390 0.348798 11.00000 0.04108 0.04411 = 0.02994 0.00185 -0.00428 0.00385 C4 1 0.625868 0.396296 0.501067 11.00000 0.04174 0.03904 = 0.02896 -0.01038 0.00209 0.00448 C5 1 0.785889 0.455411 0.561639 11.00000 0.03547 0.06198 = 0.02474 0.00309 -0.00876 -0.00837 C6 1 0.751153 0.480341 0.572879 11.00000 0.03291 0.05687 = 0.02928 0.01201 -0.00630 -0.01733 AFIX 43 H6 2 0.724266 0.471772 0.568038 11.00000 -1.20000 AFIX 0 C7 1 0.764020 0.521104 0.593011 11.00000 0.05564 0.05183 = 0.03962 -0.00802 -0.01387 -0.00217 AFIX 43 H7 2 0.747140 0.543248 0.603913 11.00000 -1.20000 AFIX 0 C8 1 0.807299 0.521241 0.593141 11.00000 0.05143 0.07565 = 0.04380 -0.00131 -0.01384 -0.03183 AFIX 43 H8 2 0.823963 0.543753 0.603067 11.00000 -1.20000 AFIX 0 C9 1 0.820157 0.481776 0.575807 11.00000 0.04126 0.07002 = 0.04014 0.01197 -0.01797 -0.01192 AFIX 43 H9 2 0.847256 0.473436 0.573615 11.00000 -1.20000 AFIX 0 C10 1 0.755579 0.521325 0.421323 11.00000 0.04169 0.05320 = 0.02984 0.01258 -0.00559 -0.00892 C11 1 0.773874 0.557592 0.447002 11.00000 0.06410 0.03537 = 0.04565 0.00303 0.00353 -0.02442 AFIX 43 H11 2 0.759837 0.581294 0.459897 11.00000 -1.20000 AFIX 0 C12 1 0.815747 0.552530 0.450064 11.00000 0.05240 0.07977 = 0.05592 0.02633 -0.01394 -0.04212 AFIX 43 H12 2 0.834688 0.571907 0.464407 11.00000 -1.20000 AFIX 0 C13 1 0.823912 0.512090 0.427064 11.00000 0.03085 0.09962 = 0.04668 0.02146 0.00449 -0.01966 AFIX 43 H13 2 0.849684 0.500266 0.423592 11.00000 -1.20000 AFIX 0 C14 1 0.787605 0.492557 0.410355 11.00000 0.04968 0.06411 = 0.02539 0.00726 0.00068 -0.01254 AFIX 43 H14 2 0.784855 0.465580 0.394839 11.00000 -1.20000 AFIX 0 C15 1 0.828358 0.377075 0.514493 11.00000 0.03412 0.07363 = 0.04297 -0.00005 -0.00530 0.01639 C16 1 0.838273 0.402714 0.456120 11.00000 0.05925 0.08615 = 0.04949 -0.01051 0.01711 0.00820 AFIX 137 H16A 2 0.814346 0.405297 0.430283 11.00000 -1.50000 H16B 2 0.859404 0.389151 0.432397 11.00000 -1.50000 H16C 2 0.847343 0.429914 0.468759 11.00000 -1.50000 AFIX 0 C17 1 0.865924 0.374638 0.556134 11.00000 0.04673 0.09487 = 0.07279 0.00511 -0.00741 0.01472 AFIX 137 H17A 2 0.870641 0.401247 0.575570 11.00000 -1.50000 H17B 2 0.889080 0.367147 0.530811 11.00000 -1.50000 H17C 2 0.861829 0.353976 0.588377 11.00000 -1.50000 AFIX 0 C18 1 0.817598 0.333476 0.492487 11.00000 0.09033 0.07720 = 0.06985 -0.01142 -0.00363 0.03976 AFIX 137 H18A 2 0.811630 0.316322 0.528546 11.00000 -1.50000 H18B 2 0.840177 0.321836 0.469644 11.00000 -1.50000 H18C 2 0.794172 0.334658 0.465336 11.00000 -1.50000 AFIX 0 C19 1 0.775695 0.382343 0.637592 11.00000 0.05496 0.06553 = 0.04939 0.01043 0.00562 0.00842 C20 1 0.808058 0.399016 0.682474 11.00000 0.05871 0.10754 = 0.04087 0.01115 -0.01547 0.00022 AFIX 137 H20A 2 0.833823 0.386385 0.672753 11.00000 -1.50000 H20B 2 0.800628 0.392495 0.725295 11.00000 -1.50000 H20C 2 0.810149 0.428692 0.677701 11.00000 -1.50000 AFIX 0 C21 1 0.775908 0.334559 0.640710 11.00000 0.08558 0.05688 = 0.07709 0.01812 -0.00124 0.02006 AFIX 137 H21A 2 0.757136 0.323623 0.610076 11.00000 -1.50000 H21B 2 0.767904 0.325717 0.682303 11.00000 -1.50000 H21C 2 0.802818 0.324448 0.631702 11.00000 -1.50000 AFIX 0 C22 1 0.733559 0.396620 0.660796 11.00000 0.06448 0.07546 = 0.04743 0.01351 0.01357 0.00152 AFIX 137 H22A 2 0.733284 0.426422 0.664784 11.00000 -1.50000 H22B 2 0.727924 0.384210 0.701207 11.00000 -1.50000 H22C 2 0.713156 0.388145 0.630890 11.00000 -1.50000 AFIX 0 C23 1 0.668346 0.549603 0.429396 11.00000 0.06013 0.04073 = 0.04934 -0.00101 0.00329 0.00603 C24 1 0.674837 0.546935 0.501411 11.00000 0.05051 0.06250 = 0.06143 -0.01160 0.01431 0.00720 AFIX 137 H24A 2 0.672589 0.518434 0.514783 11.00000 -1.50000 H24B 2 0.654542 0.563378 0.522552 11.00000 -1.50000 H24C 2 0.701432 0.557327 0.511832 11.00000 -1.50000 AFIX 0 C25 1 0.624465 0.534669 0.416212 11.00000 0.03847 0.09307 = 0.06709 -0.01097 -0.00703 0.01837 AFIX 137 H25A 2 0.618071 0.538992 0.372357 11.00000 -1.50000 H25B 2 0.605762 0.550177 0.442016 11.00000 -1.50000 H25C 2 0.622264 0.505549 0.426061 11.00000 -1.50000 AFIX 0 C26 1 0.671659 0.595136 0.409280 11.00000 0.08409 0.05215 = 0.07239 0.01058 -0.00733 0.01556 AFIX 137 H26A 2 0.699644 0.603756 0.411041 11.00000 -1.50000 H26B 2 0.655735 0.612132 0.437326 11.00000 -1.50000 H26C 2 0.661682 0.598176 0.366813 11.00000 -1.50000 AFIX 0 C27 1 0.711766 0.525468 0.303926 11.00000 0.05101 0.06575 = 0.02003 0.01273 -0.00544 -0.00331 C28 1 0.669309 0.524001 0.272141 11.00000 0.06036 0.13156 = 0.03534 0.00824 -0.01614 0.01131 AFIX 137 H28A 2 0.655486 0.498916 0.284473 11.00000 -1.50000 H28B 2 0.672476 0.524444 0.226970 11.00000 -1.50000 H28C 2 0.653629 0.547733 0.285263 11.00000 -1.50000 AFIX 0 C29 1 0.734640 0.565803 0.292415 11.00000 0.10379 0.07385 = 0.07346 0.02986 0.01650 -0.01428 AFIX 137 H29A 2 0.717989 0.588935 0.305111 11.00000 -1.50000 H29B 2 0.741026 0.568228 0.248221 11.00000 -1.50000 H29C 2 0.759393 0.565790 0.316622 11.00000 -1.50000 AFIX 0 C30 1 0.736875 0.489961 0.275179 11.00000 0.06666 0.09403 = 0.03120 0.00602 0.00263 0.01076 AFIX 137 H30A 2 0.762656 0.488160 0.296464 11.00000 -1.50000 H30B 2 0.741282 0.495319 0.230998 11.00000 -1.50000 H30C 2 0.722423 0.464149 0.280057 11.00000 -1.50000 AFIX 0 C31 1 0.569991 0.214849 0.298672 11.00000 0.07353 0.02119 = 0.03531 -0.00268 -0.00622 -0.01171 C32 1 0.547950 0.175816 0.291016 11.00000 0.09396 0.04447 = 0.04175 -0.00662 0.00359 -0.02210 AFIX 43 H32 2 0.558927 0.149253 0.295399 11.00000 -1.20000 AFIX 0 C33 1 0.506901 0.185179 0.275740 11.00000 0.10651 0.08276 = 0.03731 -0.01134 0.00242 -0.05822 AFIX 43 H33 2 0.486340 0.165968 0.267616 11.00000 -1.20000 AFIX 0 C34 1 0.502972 0.228477 0.275116 11.00000 0.05839 0.07050 = 0.04218 0.01026 -0.00345 -0.02037 AFIX 43 H34 2 0.479149 0.243058 0.266312 11.00000 -1.20000 AFIX 0 C35 1 0.540917 0.246555 0.289977 11.00000 0.06185 0.04034 = 0.02929 0.00352 -0.00065 -0.01512 AFIX 43 H35 2 0.545949 0.274984 0.293486 11.00000 -1.20000 AFIX 0 C36 1 0.507826 0.242579 0.444977 11.00000 0.08104 0.03305 = 0.02915 0.00089 0.00023 -0.01885 C37 1 0.539339 0.212452 0.454500 11.00000 0.11457 0.02853 = 0.03406 -0.00448 -0.00216 -0.01648 AFIX 43 H37 2 0.565930 0.217997 0.467160 11.00000 -1.20000 AFIX 0 C38 1 0.522790 0.172698 0.441198 11.00000 0.16332 0.02659 = 0.03942 0.00368 0.01993 -0.01770 AFIX 43 H38 2 0.536601 0.147529 0.445212 11.00000 -1.20000 AFIX 0 C39 1 0.482162 0.177164 0.420940 11.00000 0.13390 0.06323 = 0.05079 -0.00176 0.02277 -0.06405 AFIX 43 H39 2 0.464799 0.155885 0.408074 11.00000 -1.20000 AFIX 0 C40 1 0.472879 0.219536 0.423817 11.00000 0.09406 0.05527 = 0.05334 -0.00616 0.01366 -0.03882 AFIX 43 H40 2 0.447774 0.231149 0.413552 11.00000 -1.20000 AFIX 0 C41 1 0.635199 0.232572 0.214914 11.00000 0.04692 0.05420 = 0.06241 -0.01475 0.00784 -0.00849 C42 1 0.617503 0.273283 0.194579 11.00000 0.07277 0.05583 = 0.05798 0.01163 0.00673 0.00316 AFIX 137 H42A 2 0.588468 0.272641 0.199973 11.00000 -1.50000 H42B 2 0.623855 0.278095 0.150827 11.00000 -1.50000 H42C 2 0.628805 0.295293 0.219858 11.00000 -1.50000 AFIX 0 C43 1 0.680503 0.235454 0.205990 11.00000 0.06490 0.06524 = 0.10940 -0.01939 0.01119 -0.00924 AFIX 137 H43A 2 0.691738 0.254121 0.236916 11.00000 -1.50000 H43B 2 0.686321 0.245751 0.164292 11.00000 -1.50000 H43C 2 0.692411 0.208332 0.211058 11.00000 -1.50000 AFIX 0 C44 1 0.618303 0.197417 0.173236 11.00000 0.08367 0.06727 = 0.05521 -0.00991 0.00183 -0.00582 AFIX 137 H44A 2 0.630487 0.171437 0.185465 11.00000 -1.50000 H44B 2 0.624555 0.203084 0.129686 11.00000 -1.50000 H44C 2 0.589297 0.195738 0.178487 11.00000 -1.50000 AFIX 0 C45 1 0.651155 0.180059 0.337489 11.00000 0.11948 0.03940 = 0.08574 -0.00789 -0.03620 0.00564 C46 1 0.693974 0.193339 0.356404 11.00000 0.10963 0.06139 = 0.10781 -0.02350 -0.04179 0.03415 AFIX 137 H46A 2 0.709422 0.199863 0.319112 11.00000 -1.50000 H46B 2 0.707023 0.171039 0.378912 11.00000 -1.50000 H46C 2 0.692483 0.217493 0.383120 11.00000 -1.50000 AFIX 0 C47 1 0.654262 0.141640 0.295430 11.00000 0.10963 0.06139 = 0.10781 -0.02350 -0.04179 0.03415 AFIX 137 H47A 2 0.631757 0.141184 0.266414 11.00000 -1.50000 H47B 2 0.653628 0.117022 0.321233 11.00000 -1.50000 H47C 2 0.679360 0.142499 0.272132 11.00000 -1.50000 AFIX 0 C48 1 0.629671 0.166565 0.397975 11.00000 0.14308 0.03526 = 0.08544 -0.00388 -0.03795 0.01409 AFIX 137 H48A 2 0.628031 0.189764 0.426556 11.00000 -1.50000 H48B 2 0.644734 0.144381 0.417519 11.00000 -1.50000 H48C 2 0.602699 0.157039 0.387992 11.00000 -1.50000 AFIX 0 C49 1 0.507270 0.289105 0.560122 11.00000 0.10453 0.04003 = 0.02364 0.00085 0.00239 -0.00647 C50 1 0.547207 0.271396 0.586368 11.00000 0.11740 0.06550 = 0.02887 0.00666 -0.01294 0.01242 AFIX 137 H50A 2 0.553232 0.245463 0.565732 11.00000 -1.50000 H50B 2 0.544494 0.266820 0.631078 11.00000 -1.50000 H50C 2 0.568911 0.290811 0.578735 11.00000 -1.50000 AFIX 0 C51 1 0.472290 0.259717 0.577268 11.00000 0.12097 0.05476 = 0.04424 0.01437 0.02569 -0.02720 AFIX 137 H51A 2 0.446986 0.271480 0.563120 11.00000 -1.50000 H51B 2 0.471459 0.255976 0.622336 11.00000 -1.50000 H51C 2 0.476467 0.233245 0.557112 11.00000 -1.50000 AFIX 0 C52 1 0.500915 0.332260 0.591013 11.00000 0.12792 0.05399 = 0.04040 -0.00471 0.00697 -0.01043 AFIX 137 H52A 2 0.518831 0.352164 0.571617 11.00000 -1.50000 H52B 2 0.506791 0.330504 0.635449 11.00000 -1.50000 H52C 2 0.473175 0.340926 0.585167 11.00000 -1.50000 AFIX 0 C53 1 0.471336 0.327698 0.437075 11.00000 0.06126 0.06078 = 0.04395 0.00085 -0.00162 -0.00372 C54 1 0.428300 0.319108 0.466461 11.00000 0.05901 0.09891 = 0.09224 -0.00263 0.01418 -0.01296 AFIX 137 H54A 2 0.422654 0.289770 0.464961 11.00000 -1.50000 H54B 2 0.407958 0.333899 0.442765 11.00000 -1.50000 H54C 2 0.427928 0.328396 0.509655 11.00000 -1.50000 AFIX 0 C55 1 0.480770 0.374181 0.446783 11.00000 0.08741 0.04386 = 0.06535 0.00267 0.00485 0.00374 AFIX 137 H55A 2 0.479033 0.380823 0.491009 11.00000 -1.50000 H55B 2 0.461413 0.390660 0.423673 11.00000 -1.50000 H55C 2 0.507755 0.380090 0.431729 11.00000 -1.50000 AFIX 0 C56 1 0.470588 0.320742 0.364172 11.00000 0.06761 0.07855 = 0.05188 0.00484 -0.00005 -0.01490 AFIX 137 H56A 2 0.497289 0.325576 0.347140 11.00000 -1.50000 H56B 2 0.451596 0.339740 0.345153 11.00000 -1.50000 H56C 2 0.462418 0.292621 0.355256 11.00000 -1.50000 AFIX 0 C57 1 0.521322 0.562351 0.909006 11.00000 0.04720 0.02013 = 0.04269 -0.00503 -0.00010 -0.00250 C58 1 0.562616 0.479097 0.964498 11.00000 0.02695 0.01969 = 0.03775 0.00748 -0.00190 -0.00124 C59 1 0.529908 0.549803 1.212780 11.00000 0.01280 0.04194 = 0.02891 -0.00773 0.00170 -0.00407 C60 1 0.520616 0.557931 1.278252 11.00000 0.03694 0.04411 = 0.03003 -0.00484 0.00101 -0.00289 AFIX 43 H60 2 0.504597 0.579679 1.293328 11.00000 -1.20000 AFIX 0 C61 1 0.539929 0.527312 1.315669 11.00000 0.05794 0.07355 = 0.03119 -0.00011 -0.00764 -0.01495 AFIX 43 H61 2 0.538823 0.525620 1.359583 11.00000 -1.20000 AFIX 0 C62 1 0.561424 0.499383 1.275112 11.00000 0.02826 0.05301 = 0.04424 -0.00028 -0.01703 -0.00512 AFIX 43 H62 2 0.577062 0.476602 1.287374 11.00000 -1.20000 AFIX 0 C63 1 0.554229 0.513215 1.212612 11.00000 0.02050 0.03867 = 0.03283 0.00370 -0.00184 -0.01123 AFIX 43 H63 2 0.564060 0.500165 1.176393 11.00000 -1.20000 AFIX 0 C64 1 0.574299 0.610936 1.141294 11.00000 0.03361 0.03289 = 0.04084 -0.00471 -0.00455 0.00196 C65 1 0.573125 0.647159 1.094546 11.00000 0.04943 0.05471 = 0.08353 0.01102 -0.00244 -0.00923 AFIX 137 H65A 2 0.563427 0.637413 1.054311 11.00000 -1.50000 H65B 2 0.600032 0.658446 1.089691 11.00000 -1.50000 H65C 2 0.555179 0.668410 1.110221 11.00000 -1.50000 AFIX 0 C66 1 0.588708 0.626422 1.205815 11.00000 0.05675 0.08412 = 0.05691 -0.00446 -0.01510 -0.02675 AFIX 137 H66A 2 0.569187 0.645773 1.222582 11.00000 -1.50000 H66B 2 0.614593 0.640028 1.201285 11.00000 -1.50000 H66C 2 0.591410 0.603206 1.234171 11.00000 -1.50000 AFIX 0 C67 1 0.605601 0.579442 1.116979 11.00000 0.03820 0.05651 = 0.09692 0.00221 0.01435 -0.00093 AFIX 137 H67A 2 0.609691 0.558136 1.148242 11.00000 -1.50000 H67B 2 0.630943 0.593401 1.108905 11.00000 -1.50000 H67C 2 0.595809 0.567028 1.078534 11.00000 -1.50000 AFIX 0 C68 1 0.481230 0.620335 1.155473 11.00000 0.04292 0.02854 = 0.03792 -0.01463 -0.00711 0.01703 C69 1 0.444155 0.595336 1.179067 11.00000 0.02717 0.04384 = 0.03885 -0.00601 0.00267 0.00813 AFIX 137 H69A 2 0.438882 0.572690 1.150522 11.00000 -1.50000 H69B 2 0.420748 0.613237 1.180854 11.00000 -1.50000 H69C 2 0.449728 0.584499 1.220530 11.00000 -1.50000 AFIX 0 C70 1 0.470488 0.638426 1.090288 11.00000 0.04579 0.03024 = 0.05349 -0.00104 -0.00996 0.01237 AFIX 137 H70A 2 0.493071 0.654407 1.074647 11.00000 -1.50000 H70B 2 0.446999 0.656081 1.094046 11.00000 -1.50000 H70C 2 0.464677 0.616100 1.061416 11.00000 -1.50000 AFIX 0 C71 1 0.490967 0.655164 1.203653 11.00000 0.03681 0.05180 = 0.05773 -0.01529 0.00170 0.01851 AFIX 137 H71A 2 0.501437 0.642989 1.241843 11.00000 -1.50000 H71B 2 0.466570 0.670466 1.213029 11.00000 -1.50000 H71C 2 0.510946 0.673677 1.186024 11.00000 -1.50000 AFIX 0 C72 1 0.547787 0.467106 0.661630 11.00000 0.04618 0.02638 = 0.03469 -0.00910 -0.00040 0.00007 C73 1 0.510613 0.444285 0.664187 11.00000 0.04915 0.03126 = 0.03297 -0.00210 -0.00901 -0.00778 AFIX 43 H73 2 0.497705 0.435126 0.700824 11.00000 -1.20000 AFIX 0 C74 1 0.496706 0.437931 0.601906 11.00000 0.04258 0.03491 = 0.05804 -0.01972 -0.00602 -0.00332 AFIX 43 H74 2 0.472820 0.424280 0.590471 11.00000 -1.20000 AFIX 0 C75 1 0.524865 0.455608 0.560137 11.00000 0.04868 0.05191 = 0.03751 -0.01680 0.01419 0.00940 AFIX 43 H75 2 0.523300 0.455194 0.516186 11.00000 -1.20000 AFIX 0 C76 1 0.555640 0.473927 0.595875 11.00000 0.04439 0.04483 = 0.03077 0.00196 0.01375 -0.01517 AFIX 43 H76 2 0.577850 0.488355 0.579539 11.00000 -1.20000 AFIX 0 C77 1 0.605740 0.421246 0.734351 11.00000 0.03699 0.04089 = 0.04504 0.00772 0.00999 0.00081 C78 1 0.641812 0.422238 0.781676 11.00000 0.05354 0.04868 = 0.06570 0.00879 -0.00100 0.01018 AFIX 137 H78A 2 0.663992 0.437688 0.763601 11.00000 -1.50000 H78B 2 0.650537 0.394273 0.790457 11.00000 -1.50000 H78C 2 0.633248 0.435366 0.820281 11.00000 -1.50000 AFIX 0 C79 1 0.574718 0.391371 0.763703 11.00000 0.06829 0.03009 = 0.07046 0.01975 0.01594 0.01660 AFIX 137 H79A 2 0.565173 0.402612 0.803118 11.00000 -1.50000 H79B 2 0.587382 0.364845 0.771096 11.00000 -1.50000 H79C 2 0.552132 0.387906 0.735314 11.00000 -1.50000 AFIX 0 C80 1 0.618737 0.404007 0.671110 11.00000 0.05947 0.04304 = 0.06139 -0.01242 0.01346 0.01877 AFIX 137 H80A 2 0.596274 0.405281 0.642072 11.00000 -1.50000 H80B 2 0.627213 0.375563 0.676110 11.00000 -1.50000 H80C 2 0.641001 0.420202 0.654879 11.00000 -1.50000 AFIX 0 C81 1 0.619228 0.515773 0.713183 11.00000 0.04671 0.03044 = 0.03649 -0.00127 0.00654 -0.00283 C82 1 0.596690 0.554094 0.689830 11.00000 0.04930 0.04807 = 0.04875 -0.00469 -0.00857 -0.01498 AFIX 137 H82A 2 0.582605 0.547547 0.651266 11.00000 -1.50000 H82B 2 0.615825 0.576152 0.682169 11.00000 -1.50000 H82C 2 0.577383 0.562828 0.721282 11.00000 -1.50000 AFIX 0 C83 1 0.652618 0.503982 0.664784 11.00000 0.04595 0.05036 = 0.04408 0.00037 0.00774 -0.00740 AFIX 137 H83A 2 0.670255 0.483302 0.682878 11.00000 -1.50000 H83B 2 0.668216 0.528310 0.654186 11.00000 -1.50000 H83C 2 0.640117 0.493013 0.627231 11.00000 -1.50000 AFIX 0 C84 1 0.639307 0.527842 0.775036 11.00000 0.05693 0.03526 = 0.05205 -0.00289 -0.01015 -0.00532 AFIX 137 H84A 2 0.619094 0.538469 0.803641 11.00000 -1.50000 H84B 2 0.659467 0.548911 0.767303 11.00000 -1.50000 H84C 2 0.652092 0.503800 0.793389 11.00000 -1.50000 AFIX 0 HKLF 4 REM 41(squeeze) in Aba2 REM R1 = 0.0755 for 17129 Fo > 4sig(Fo) and 0.0913 for all 20347 data REM 1031 parameters refined using 20 restraints END WGHT 0.0550 0.0000 REM Highest difference peak 0.530, deepest hole -0.349, 1-sigma level 0.086 Q1 1 0.7479 0.3857 0.5342 11.00000 0.05 0.53 Q2 1 0.5457 0.3083 0.4591 11.00000 0.05 0.52 Q3 1 0.8054 0.5096 0.4595 11.00000 0.05 0.48 Q4 1 0.6562 0.4297 0.3810 11.00000 0.05 0.47 Q5 1 0.8131 0.5193 0.4808 11.00000 0.05 0.44 ; _shelx_res_checksum 57937 _database_code_depnum_ccdc_archive 'CCDC 920724'