#============compound Fe7L2Cl4thf2================================ data_Fe7L2Cl4thf2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C110.70 H108.70 Cl4 Fe7 N12 O2' _chemical_formula_weight 2171.95 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.761(3) _cell_length_b 13.232(3) _cell_length_c 15.826(4) _cell_angle_alpha 79.669(5) _cell_angle_beta 74.646(5) _cell_angle_gamma 79.387(5) _cell_volume 2508.9(10) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6397 _cell_measurement_theta_min 2.2175 _cell_measurement_theta_max 23.7985 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.438 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1123 _exptl_absorpt_coefficient_mu 1.147 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8377 _exptl_absorpt_correction_T_max 0.9138 _exptl_absorpt_process_details 'SADABS (Bruker AXS, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 33351 _diffrn_reflns_av_R_equivalents 0.1068 _diffrn_reflns_av_sigmaI/netI 0.1126 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 25.22 _reflns_number_total 8905 _reflns_number_gt 5004 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'XP' _computing_publication_material 'XCIF' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+0.0755P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8905 _refine_ls_number_parameters 640 _refine_ls_number_restraints 144 _refine_ls_R_factor_all 0.1409 _refine_ls_R_factor_gt 0.0698 _refine_ls_wR_factor_ref 0.1983 _refine_ls_wR_factor_gt 0.1684 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.021 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe4 Fe 1.0000 0.5000 0.5000 0.0390(4) Uani 1 2 d S . . Fe1 Fe 0.81606(8) 0.53397(7) 0.70963(6) 0.0363(3) Uani 1 1 d . . . Fe2 Fe 0.68704(8) 0.67147(7) 0.79121(6) 0.0363(3) Uani 1 1 d . A . Fe3 Fe 0.61518(8) 0.51857(7) 0.80756(6) 0.0317(3) Uani 1 1 d . . . Cl1 Cl 1.00566(14) 0.46116(13) 0.66345(10) 0.0383(4) Uani 1 1 d . . . Cl2 Cl 0.79955(15) 0.55829(14) 0.56430(10) 0.0405(5) Uani 1 1 d . . . O1 O 1.0358(4) 0.6482(4) 0.4925(3) 0.0441(12) Uani 1 1 d . . . N1 N 0.6216(4) 0.5871(4) 0.9027(3) 0.0300(13) Uani 1 1 d . . . N2 N 0.7471(4) 0.4203(4) 0.8097(3) 0.0323(13) Uani 1 1 d . . . N3 N 0.8380(5) 0.6317(4) 0.7942(3) 0.0396(15) Uani 1 1 d . A . N4 N 0.5339(5) 0.6571(4) 0.7775(3) 0.0345(14) Uani 1 1 d . . . N5 N 0.5719(4) 0.4224(4) 0.7574(3) 0.0305(13) Uani 1 1 d . . . N6 N 0.7331(5) 0.7974(4) 0.7290(3) 0.0411(15) Uani 1 1 d D . . C1 C 0.8515(6) 0.4443(6) 1.0084(5) 0.049(2) Uani 1 1 d . . . H1A H 0.8521 0.4998 1.0417 0.073 Uiso 1 1 calc R . . H1B H 0.9269 0.4113 0.9865 0.073 Uiso 1 1 calc R . . H1C H 0.8082 0.3925 1.0472 0.073 Uiso 1 1 calc R . . C2 C 0.7997(6) 0.4905(5) 0.9293(4) 0.0385(17) Uani 1 1 d . . . C3 C 0.6845(5) 0.5419(5) 0.9688(4) 0.0359(17) Uani 1 1 d . . . H3A H 0.6443 0.4897 1.0118 0.043 Uiso 1 1 calc R . . H3B H 0.6897 0.5972 1.0015 0.043 Uiso 1 1 calc R . . C4 C 0.8015(6) 0.3982(5) 0.8829(4) 0.0356(16) Uani 1 1 d . . . H4A H 0.8790 0.3688 0.8601 0.043 Uiso 1 1 calc R . . H4B H 0.7664 0.3442 0.9275 0.043 Uiso 1 1 calc R . . C5 C 0.8742(6) 0.5669(5) 0.8708(4) 0.0390(18) Uani 1 1 d . . . H5A H 0.8851 0.6141 0.9087 0.047 Uiso 1 1 calc R . . H5B H 0.9468 0.5268 0.8480 0.047 Uiso 1 1 calc R . . C6 C 0.5255(6) 0.6581(5) 0.9285(4) 0.0324(16) Uani 1 1 d . . . C7 C 0.4861(6) 0.6963(5) 1.0087(4) 0.0363(17) Uani 1 1 d . . . H7 H 0.5197 0.6688 1.0564 0.044 Uiso 1 1 calc R . . C8 C 0.3967(6) 0.7756(6) 1.0189(5) 0.0422(18) Uani 1 1 d . . . H8 H 0.3694 0.8023 1.0737 0.051 Uiso 1 1 calc R . . C9 C 0.3487(6) 0.8146(6) 0.9506(5) 0.0428(18) Uani 1 1 d . . . H9 H 0.2881 0.8687 0.9582 0.051 Uiso 1 1 calc R . . C10 C 0.3869(6) 0.7762(5) 0.8688(4) 0.0387(17) Uani 1 1 d . . . H10 H 0.3524 0.8039 0.8216 0.046 Uiso 1 1 calc R . . C11 C 0.4749(6) 0.6979(5) 0.8581(4) 0.0345(17) Uani 1 1 d . . . C12 C 0.4902(6) 0.6876(5) 0.7016(4) 0.0347(17) Uani 1 1 d . . . C13 C 0.5607(7) 0.7145(5) 0.6198(4) 0.0415(18) Uani 1 1 d . . . H13 H 0.6356 0.7171 0.6163 0.050 Uiso 1 1 calc R . . C14 C 0.5221(7) 0.7372(5) 0.5436(5) 0.048(2) Uani 1 1 d . . . H14 H 0.5700 0.7552 0.4878 0.058 Uiso 1 1 calc R . . C15 C 0.4117(7) 0.7332(5) 0.5500(5) 0.048(2) Uani 1 1 d . . . H15 H 0.3841 0.7495 0.4983 0.057 Uiso 1 1 calc R . . C16 C 0.3425(7) 0.7061(5) 0.6304(5) 0.0451(19) Uani 1 1 d . . . H16 H 0.2676 0.7031 0.6338 0.054 Uiso 1 1 calc R . . C17 C 0.3814(6) 0.6829(5) 0.7066(5) 0.0425(19) Uani 1 1 d . . . H17 H 0.3334 0.6638 0.7621 0.051 Uiso 1 1 calc R . . C18 C 0.7405(5) 0.3286(5) 0.7788(4) 0.0310(16) Uani 1 1 d . . . C19 C 0.8152(6) 0.2396(6) 0.7808(4) 0.0394(17) Uani 1 1 d . . . H19 H 0.8808 0.2389 0.7987 0.047 Uiso 1 1 calc R . . C20 C 0.7943(6) 0.1501(5) 0.7566(4) 0.0385(17) Uani 1 1 d . . . H20 H 0.8451 0.0880 0.7592 0.046 Uiso 1 1 calc R . . C21 C 0.7009(6) 0.1517(5) 0.7293(4) 0.0411(18) Uani 1 1 d . . . H21 H 0.6873 0.0905 0.7130 0.049 Uiso 1 1 calc R . . C22 C 0.6255(6) 0.2417(5) 0.7249(4) 0.0363(17) Uani 1 1 d . . . H22 H 0.5614 0.2423 0.7050 0.044 Uiso 1 1 calc R . . C23 C 0.6446(6) 0.3315(5) 0.7500(4) 0.0335(16) Uani 1 1 d . . . C24 C 0.4775(6) 0.4335(5) 0.7236(4) 0.0307(16) Uani 1 1 d . . . C25 C 0.4878(6) 0.4354(5) 0.6336(4) 0.0377(17) Uani 1 1 d . . . H25 H 0.5585 0.4299 0.5941 0.045 Uiso 1 1 calc R . . C26 C 0.3957(7) 0.4452(5) 0.6020(5) 0.045(2) Uani 1 1 d . . . H26 H 0.4035 0.4480 0.5403 0.054 Uiso 1 1 calc R . . C27 C 0.2936(7) 0.4509(5) 0.6569(5) 0.0445(19) Uani 1 1 d . . . H27 H 0.2309 0.4570 0.6337 0.053 Uiso 1 1 calc R . . C28 C 0.2818(6) 0.4479(6) 0.7454(5) 0.048(2) Uani 1 1 d . . . H28 H 0.2107 0.4514 0.7841 0.058 Uiso 1 1 calc R . . C29 C 0.3730(6) 0.4398(5) 0.7790(4) 0.0396(18) Uani 1 1 d . . . H29 H 0.3639 0.4385 0.8407 0.047 Uiso 1 1 calc R . . C30 C 0.9010(6) 0.7149(6) 0.7576(4) 0.0408(18) Uani 1 1 d . . . C31 C 1.0080(6) 0.7144(6) 0.7641(5) 0.046(2) Uani 1 1 d . A . H31 H 1.0466 0.6541 0.7908 0.055 Uiso 1 1 calc R . . C32 C 1.0581(7) 0.8045(7) 0.7306(5) 0.058(2) Uani 1 1 d . . . H32 H 1.1310 0.8054 0.7343 0.069 Uiso 1 1 calc R A . C33 C 1.0001(8) 0.8919(7) 0.6924(5) 0.060(2) Uani 1 1 d . A . H33 H 1.0339 0.9527 0.6704 0.072 Uiso 1 1 calc R . . C34 C 0.8933(7) 0.8926(6) 0.6854(5) 0.050(2) Uani 1 1 d . . . H34 H 0.8554 0.9528 0.6579 0.060 Uiso 1 1 calc R A . C35 C 0.8422(6) 0.8035(6) 0.7193(4) 0.0408(19) Uani 1 1 d . A . C36 C 0.6608(15) 0.8834(12) 0.6951(12) 0.0538(17) Uani 0.57(3) 1 d PGDU A 1 C37 C 0.6780(15) 0.9255(12) 0.6064(11) 0.0556(17) Uani 0.57(3) 1 d PGU A 1 H37 H 0.7412 0.8993 0.5648 0.067 Uiso 0.57(3) 1 calc PR A 1 C38 C 0.6027(17) 1.0061(11) 0.5785(10) 0.0583(18) Uani 0.57(3) 1 d PGU A 1 H38 H 0.6145 1.0348 0.5178 0.070 Uiso 0.57(3) 1 calc PR A 1 C39 C 0.5102(14) 1.0445(9) 0.6394(13) 0.0578(18) Uani 0.57(3) 1 d PGU A 1 H39 H 0.4588 1.0995 0.6203 0.069 Uiso 0.57(3) 1 calc PR A 1 C40 C 0.4930(12) 1.0024(10) 0.7281(12) 0.0561(18) Uani 0.57(3) 1 d PGU A 1 H40 H 0.4298 1.0287 0.7697 0.067 Uiso 0.57(3) 1 calc PR A 1 C41 C 0.5683(16) 0.9219(12) 0.7560(10) 0.0541(18) Uani 0.57(3) 1 d PGU A 1 H41 H 0.5566 0.8931 0.8166 0.065 Uiso 0.57(3) 1 calc PR A 1 C36A C 0.672(2) 0.8790(16) 0.6908(16) 0.0538(17) Uani 0.43(3) 1 d PGD A 2 C37A C 0.7100(19) 0.9151(16) 0.6017(16) 0.0556(17) Uani 0.43(3) 1 d PG A 2 H37A H 0.7799 0.8863 0.5697 0.067 Uiso 0.43(3) 1 calc PR A 2 C38A C 0.645(2) 0.9934(15) 0.5594(12) 0.0583(18) Uani 0.43(3) 1 d PG A 2 H38A H 0.6710 1.0181 0.4985 0.070 Uiso 0.43(3) 1 calc PR A 2 C39A C 0.5430(19) 1.0355(12) 0.6062(16) 0.0578(18) Uani 0.43(3) 1 d PG A 2 H39A H 0.4988 1.0890 0.5773 0.069 Uiso 0.43(3) 1 calc PR A 2 C40A C 0.5054(16) 0.9994(13) 0.6953(17) 0.0561(18) Uani 0.43(3) 1 d PG A 2 H40A H 0.4355 1.0282 0.7273 0.067 Uiso 0.43(3) 1 calc PR A 2 C41A C 0.570(2) 0.9212(16) 0.7376(12) 0.0541(18) Uani 0.43(3) 1 d PG A 2 H41A H 0.5444 0.8965 0.7985 0.065 Uiso 0.43(3) 1 calc PR A 2 C1M C 1.1468(17) 0.6819(15) 0.4721(15) 0.049(2) Uani 0.392(10) 1 d P B 1 H1MA H 1.1870 0.6746 0.4103 0.059 Uiso 0.392(10) 1 calc PR B 1 H1MB H 1.1912 0.6407 0.5125 0.059 Uiso 0.392(10) 1 calc PR B 1 C2M C 1.121(3) 0.795(3) 0.487(4) 0.050(2) Uani 0.392(10) 1 d P B 1 H2MA H 1.1144 0.8014 0.5491 0.060 Uiso 0.392(10) 1 calc PR B 1 H2MB H 1.1792 0.8345 0.4486 0.060 Uiso 0.392(10) 1 calc PR B 1 C3M C 1.042(3) 0.824(3) 0.468(3) 0.047(2) Uani 0.392(10) 1 d P B 1 H3MA H 1.0576 0.8473 0.4036 0.057 Uiso 0.392(10) 1 calc PR B 1 H3MB H 1.0066 0.8853 0.4980 0.057 Uiso 0.392(10) 1 calc PR B 1 C4M C 0.9504(19) 0.7410(15) 0.4915(16) 0.047(2) Uani 0.392(10) 1 d P B 1 H4MA H 0.8977 0.7461 0.5496 0.057 Uiso 0.392(10) 1 calc PR B 1 H4MB H 0.9109 0.7466 0.4445 0.057 Uiso 0.392(10) 1 calc PR B 1 C1L C 1.1175(11) 0.6698(10) 0.5314(10) 0.049(2) Uani 0.608(10) 1 d PU B 2 H1LA H 1.1843 0.6176 0.5203 0.059 Uiso 0.608(10) 1 calc PR B 2 H1LB H 1.0891 0.6688 0.5960 0.059 Uiso 0.608(10) 1 calc PR B 2 C2L C 1.1432(19) 0.7775(17) 0.487(2) 0.050(2) Uani 0.608(10) 1 d PU B 2 H2LA H 1.2042 0.7739 0.4334 0.060 Uiso 0.608(10) 1 calc PR B 2 H2LB H 1.1615 0.8160 0.5281 0.060 Uiso 0.608(10) 1 calc PR B 2 C3L C 1.0169(18) 0.8344(18) 0.460(2) 0.047(2) Uani 0.608(10) 1 d PU B 2 H3LA H 0.9632 0.8650 0.5099 0.057 Uiso 0.608(10) 1 calc PR B 2 H3LB H 1.0267 0.8867 0.4065 0.057 Uiso 0.608(10) 1 calc PR B 2 C4L C 0.9876(13) 0.7342(10) 0.4440(10) 0.047(2) Uani 0.608(10) 1 d PU B 2 H4LA H 0.9068 0.7366 0.4612 0.057 Uiso 0.608(10) 1 calc PR B 2 H4LB H 1.0130 0.7277 0.3802 0.057 Uiso 0.608(10) 1 calc PR B 2 C1S C 0.7860(12) 0.8045(8) 0.3340(8) 0.072(5) Uani 0.50 1 d PGU C 1 H1S H 0.7750 0.7402 0.3705 0.086 Uiso 0.50 1 calc PR C 1 C2S C 0.8491(11) 0.8058(9) 0.2476(9) 0.072(5) Uani 0.50 1 d PGU C 1 H2S H 0.8812 0.7424 0.2251 0.087 Uiso 0.50 1 calc PR C 1 C3S C 0.8652(11) 0.8999(11) 0.1942(7) 0.088(6) Uani 0.50 1 d PGU C 1 H3S H 0.9083 0.9007 0.1351 0.106 Uiso 0.50 1 calc PR C 1 C4S C 0.8182(12) 0.9926(9) 0.2271(8) 0.070(5) Uani 0.50 1 d PGU C 1 H4S H 0.8292 1.0569 0.1906 0.084 Uiso 0.50 1 calc PR C 1 C5S C 0.7550(11) 0.9914(8) 0.3135(8) 0.063(5) Uani 0.50 1 d PGU C 1 H5S H 0.7229 1.0548 0.3360 0.075 Uiso 0.50 1 calc PR C 1 C6S C 0.7389(11) 0.8973(10) 0.3670(6) 0.072(5) Uani 0.50 1 d PGU C 1 H6S H 0.6958 0.8964 0.4260 0.087 Uiso 0.50 1 calc PR C 1 C1P C 0.840(2) 0.8009(14) 0.2924(14) 0.072(5) Uani 0.30 1 d PG D 2 H1P H 0.8320 0.7348 0.3267 0.086 Uiso 0.30 1 calc PR D 2 C2P C 0.9063(19) 0.8079(15) 0.2070(14) 0.072(5) Uani 0.30 1 d PG D 2 H2P H 0.9437 0.7467 0.1828 0.087 Uiso 0.30 1 calc PR D 2 C3P C 0.9179(19) 0.9046(18) 0.1568(11) 0.088(6) Uani 0.30 1 d PG D 2 H3P H 0.9633 0.9095 0.0984 0.106 Uiso 0.30 1 calc PR D 2 C4P C 0.863(2) 0.9942(14) 0.1921(14) 0.070(5) Uani 0.30 1 d PG D 2 H4P H 0.8711 1.0603 0.1579 0.084 Uiso 0.30 1 calc PR D 2 C5P C 0.7968(19) 0.9871(14) 0.2776(15) 0.063(5) Uani 0.30 1 d PG D 2 H5P H 0.7594 1.0484 0.3017 0.075 Uiso 0.30 1 calc PR D 2 C6P C 0.7852(19) 0.8905(17) 0.3277(12) 0.072(5) Uani 0.30 1 d PG D 2 H6P H 0.7399 0.8856 0.3861 0.087 Uiso 0.30 1 calc PR D 2 C11S C 0.7406(12) 0.7696(11) 0.0481(9) 0.053(5) Uani 0.40 1 d PGU E 1 H11S H 0.7801 0.7079 0.0719 0.063 Uiso 0.40 1 calc PR E 1 C12S C 0.6504(14) 0.8216(14) 0.1024(7) 0.056(4) Uani 0.40 1 d PGU E 1 H12S H 0.6284 0.7954 0.1633 0.067 Uiso 0.40 1 calc PR E 1 C13S C 0.5926(12) 0.9119(14) 0.0674(9) 0.089(6) Uani 0.40 1 d PGU E 1 H13S H 0.5310 0.9474 0.1045 0.107 Uiso 0.40 1 calc PR E 1 C14S C 0.6249(13) 0.9502(10) -0.0218(9) 0.071(5) Uani 0.40 1 d PGU E 1 H14S H 0.5854 1.0119 -0.0456 0.085 Uiso 0.40 1 calc PR E 1 C15S C 0.7151(13) 0.8982(11) -0.0761(7) 0.053(4) Uani 0.40 1 d PGU E 1 H15S H 0.7372 0.9244 -0.1370 0.064 Uiso 0.40 1 calc PR E 1 C16S C 0.7729(11) 0.8079(11) -0.0411(9) 0.072(5) Uani 0.40 1 d PGU E 1 H16S H 0.8345 0.7724 -0.0782 0.086 Uiso 0.40 1 calc PR E 1 C11P C 0.7934(12) 0.7686(11) 0.0606(9) 0.053(5) Uani 0.40 1 d PG F 2 H11P H 0.8247 0.7145 0.0987 0.063 Uiso 0.40 1 calc PR F 2 C12P C 0.6836(12) 0.8108(14) 0.0864(8) 0.056(4) Uani 0.40 1 d PG F 2 H12P H 0.6398 0.7855 0.1421 0.067 Uiso 0.40 1 calc PR F 2 C13P C 0.6378(10) 0.8899(14) 0.0307(11) 0.089(6) Uani 0.40 1 d PG F 2 H13P H 0.5627 0.9188 0.0483 0.107 Uiso 0.40 1 calc PR F 2 C14P C 0.7018(13) 0.9269(11) -0.0507(10) 0.071(5) Uani 0.40 1 d PG F 2 H14P H 0.6705 0.9811 -0.0888 0.085 Uiso 0.40 1 calc PR F 2 C15P C 0.8116(12) 0.8848(11) -0.0765(7) 0.053(4) Uani 0.40 1 d PG F 2 H15P H 0.8553 0.9101 -0.1322 0.064 Uiso 0.40 1 calc PR F 2 C16P C 0.8574(9) 0.8056(11) -0.0208(10) 0.072(5) Uani 0.40 1 d PG F 2 H16P H 0.9324 0.7768 -0.0384 0.086 Uiso 0.40 1 calc PR F 2 C21S C -0.024(2) 0.939(2) 0.948(2) 0.050(5) Uani 0.25 1 d PU G 3 H21S H -0.0387 0.8953 0.9117 0.060 Uiso 0.25 1 calc PR G 3 C22S C 0.060(2) 0.908(3) 0.9954(19) 0.050(5) Uani 0.25 1 d P . 3 H22S H 0.1014 0.8407 0.9922 0.060 Uiso 0.25 1 calc PR . 3 C23S C -0.082(2) 1.034(2) 0.959(2) 0.050(5) Uani 0.25 1 d P . 3 H23S H -0.1412 1.0572 0.9308 0.060 Uiso 0.25 1 calc PR . 3 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 Fe4 0.0532(10) 0.0343(8) 0.0337(8) -0.0123(6) -0.0027(7) -0.0207(7) Fe1 0.0528(7) 0.0310(6) 0.0296(5) -0.0088(4) -0.0030(5) -0.0230(5) Fe2 0.0546(7) 0.0319(6) 0.0286(5) -0.0060(4) -0.0073(5) -0.0239(5) Fe3 0.0484(6) 0.0265(5) 0.0258(5) -0.0050(4) -0.0087(4) -0.0185(5) Cl1 0.0460(11) 0.0412(10) 0.0307(9) -0.0125(7) -0.0021(8) -0.0173(8) Cl2 0.0531(12) 0.0438(11) 0.0282(9) -0.0101(8) -0.0050(8) -0.0184(9) O1 0.064(3) 0.030(3) 0.045(3) -0.007(2) -0.015(3) -0.018(3) N1 0.045(4) 0.031(3) 0.020(3) -0.005(2) -0.009(2) -0.016(3) N2 0.044(4) 0.027(3) 0.030(3) -0.003(2) -0.008(3) -0.019(3) N3 0.059(4) 0.030(3) 0.035(3) -0.009(3) -0.006(3) -0.024(3) N4 0.055(4) 0.028(3) 0.026(3) -0.004(2) -0.012(3) -0.015(3) N5 0.047(4) 0.025(3) 0.024(3) -0.002(2) -0.011(3) -0.014(3) N6 0.065(4) 0.030(3) 0.036(3) -0.010(3) -0.010(3) -0.023(3) C1 0.053(5) 0.055(5) 0.047(4) -0.009(4) -0.019(4) -0.019(4) C2 0.044(5) 0.044(4) 0.036(4) -0.003(3) -0.017(3) -0.017(4) C3 0.048(5) 0.041(4) 0.026(4) -0.007(3) -0.010(3) -0.021(4) C4 0.048(4) 0.033(4) 0.032(4) -0.006(3) -0.014(3) -0.014(3) C5 0.049(5) 0.042(4) 0.036(4) -0.014(3) -0.011(3) -0.024(4) C6 0.045(4) 0.026(4) 0.030(4) -0.001(3) -0.007(3) -0.020(3) C7 0.053(5) 0.039(4) 0.022(3) -0.002(3) -0.006(3) -0.023(4) C8 0.054(5) 0.037(4) 0.039(4) -0.012(3) -0.005(4) -0.018(4) C9 0.050(5) 0.035(4) 0.044(4) -0.006(3) -0.007(4) -0.015(4) C10 0.057(5) 0.028(4) 0.039(4) -0.010(3) -0.017(4) -0.010(4) C11 0.049(5) 0.029(4) 0.030(4) -0.002(3) -0.008(3) -0.022(4) C12 0.062(5) 0.018(3) 0.031(4) -0.005(3) -0.017(3) -0.009(3) C13 0.071(5) 0.020(4) 0.040(4) -0.005(3) -0.021(4) -0.011(4) C14 0.087(7) 0.025(4) 0.035(4) -0.005(3) -0.013(4) -0.016(4) C15 0.083(6) 0.030(4) 0.042(5) -0.003(3) -0.036(4) -0.011(4) C16 0.069(6) 0.026(4) 0.049(5) -0.011(3) -0.030(4) -0.001(4) C17 0.065(6) 0.023(4) 0.044(4) -0.011(3) -0.015(4) -0.010(4) C18 0.040(4) 0.027(4) 0.030(4) -0.003(3) -0.008(3) -0.016(3) C19 0.042(4) 0.044(5) 0.035(4) -0.007(3) -0.006(3) -0.016(4) C20 0.048(5) 0.032(4) 0.035(4) -0.013(3) 0.000(3) -0.010(3) C21 0.056(5) 0.029(4) 0.039(4) -0.007(3) -0.003(4) -0.017(4) C22 0.047(4) 0.037(4) 0.032(4) -0.004(3) -0.010(3) -0.021(4) C23 0.045(4) 0.032(4) 0.026(4) -0.003(3) -0.006(3) -0.016(3) C24 0.052(5) 0.019(3) 0.025(3) -0.002(3) -0.012(3) -0.015(3) C25 0.055(5) 0.031(4) 0.032(4) -0.002(3) -0.016(3) -0.013(3) C26 0.081(6) 0.032(4) 0.030(4) -0.003(3) -0.021(4) -0.019(4) C27 0.069(6) 0.034(4) 0.044(5) 0.003(3) -0.029(4) -0.027(4) C28 0.046(5) 0.047(5) 0.052(5) 0.010(4) -0.015(4) -0.016(4) C29 0.058(5) 0.033(4) 0.031(4) -0.005(3) -0.014(4) -0.009(4) C30 0.051(5) 0.041(5) 0.036(4) -0.017(3) -0.001(3) -0.026(4) C31 0.055(5) 0.039(4) 0.047(4) -0.023(3) 0.005(4) -0.025(4) C32 0.061(6) 0.072(6) 0.048(5) -0.035(5) 0.012(4) -0.038(5) C33 0.082(7) 0.054(6) 0.047(5) -0.016(4) 0.008(5) -0.042(5) C34 0.076(6) 0.045(5) 0.036(4) -0.012(3) -0.005(4) -0.030(4) C35 0.060(5) 0.040(5) 0.027(4) -0.011(3) -0.003(3) -0.027(4) C36 0.086(4) 0.039(3) 0.050(3) 0.005(3) -0.033(4) -0.030(3) C37 0.087(5) 0.041(3) 0.050(3) 0.006(2) -0.032(4) -0.028(3) C38 0.089(5) 0.043(3) 0.051(4) 0.008(3) -0.031(4) -0.026(3) C39 0.089(5) 0.043(3) 0.050(4) 0.009(3) -0.031(4) -0.025(3) C40 0.088(4) 0.042(3) 0.049(4) 0.009(3) -0.033(4) -0.027(3) C41 0.086(4) 0.040(3) 0.049(4) 0.007(3) -0.034(4) -0.029(3) C36A 0.086(4) 0.039(3) 0.050(3) 0.005(3) -0.033(4) -0.030(3) C37A 0.087(5) 0.041(3) 0.050(3) 0.006(2) -0.032(4) -0.028(3) C38A 0.089(5) 0.043(3) 0.051(4) 0.008(3) -0.031(4) -0.026(3) C39A 0.089(5) 0.043(3) 0.050(4) 0.009(3) -0.031(4) -0.025(3) C40A 0.088(4) 0.042(3) 0.049(4) 0.009(3) -0.033(4) -0.027(3) C41A 0.086(4) 0.040(3) 0.049(4) 0.007(3) -0.034(4) -0.029(3) C1M 0.063(6) 0.042(5) 0.048(4) -0.003(4) -0.011(5) -0.027(4) C2M 0.064(6) 0.042(5) 0.049(4) -0.003(5) -0.010(5) -0.026(4) C3M 0.065(7) 0.038(4) 0.045(6) -0.015(4) -0.009(5) -0.018(4) C4M 0.064(7) 0.039(4) 0.045(6) -0.015(4) -0.010(5) -0.018(4) C1L 0.063(6) 0.042(5) 0.048(4) -0.003(4) -0.011(5) -0.027(4) C2L 0.064(6) 0.042(5) 0.049(4) -0.003(5) -0.010(5) -0.026(4) C3L 0.065(7) 0.038(4) 0.045(6) -0.015(4) -0.009(5) -0.018(4) C4L 0.064(7) 0.039(4) 0.045(6) -0.015(4) -0.010(5) -0.018(4) C1S 0.080(10) 0.062(8) 0.073(9) -0.015(7) -0.024(7) 0.000(7) C2S 0.092(10) 0.056(7) 0.065(9) -0.005(7) -0.020(8) -0.004(7) C3S 0.096(11) 0.093(9) 0.076(9) -0.021(8) -0.022(8) -0.003(8) C4S 0.087(10) 0.067(7) 0.071(9) -0.019(7) -0.027(8) -0.029(7) C5S 0.066(9) 0.045(6) 0.081(9) -0.010(7) -0.011(7) -0.027(6) C6S 0.081(10) 0.073(8) 0.074(9) -0.010(7) -0.038(8) -0.010(7) C1P 0.080(10) 0.062(8) 0.073(9) -0.015(7) -0.024(7) 0.000(7) C2P 0.092(10) 0.056(7) 0.065(9) -0.005(7) -0.020(8) -0.004(7) C3P 0.096(11) 0.093(9) 0.076(9) -0.021(8) -0.022(8) -0.003(8) C4P 0.087(10) 0.067(7) 0.071(9) -0.019(7) -0.027(8) -0.029(7) C5P 0.066(9) 0.045(6) 0.081(9) -0.010(7) -0.011(7) -0.027(6) C6P 0.081(10) 0.073(8) 0.074(9) -0.010(7) -0.038(8) -0.010(7) C11S 0.070(10) 0.047(6) 0.042(6) 0.000(5) -0.021(7) -0.005(7) C12S 0.075(8) 0.049(6) 0.051(6) -0.006(5) -0.011(6) -0.035(6) C13S 0.087(10) 0.081(9) 0.105(11) -0.033(8) -0.015(8) -0.020(8) C14S 0.089(10) 0.063(8) 0.061(8) -0.012(7) -0.016(8) -0.009(8) C15S 0.078(8) 0.043(7) 0.040(6) -0.021(5) -0.007(7) -0.008(7) C16S 0.086(9) 0.059(8) 0.072(8) -0.029(7) -0.010(7) -0.010(7) C11P 0.070(10) 0.047(6) 0.042(6) 0.000(5) -0.021(7) -0.005(7) C12P 0.075(8) 0.049(6) 0.051(6) -0.006(5) -0.011(6) -0.035(6) C13P 0.087(10) 0.081(9) 0.105(11) -0.033(8) -0.015(8) -0.020(8) C14P 0.089(10) 0.063(8) 0.061(8) -0.012(7) -0.016(8) -0.009(8) C15P 0.078(8) 0.043(7) 0.040(6) -0.021(5) -0.007(7) -0.008(7) C16P 0.086(9) 0.059(8) 0.072(8) -0.029(7) -0.010(7) -0.010(7) C21S 0.049(8) 0.049(8) 0.051(8) -0.003(7) -0.013(6) -0.007(7) C22S 0.049(8) 0.049(8) 0.051(8) -0.003(7) -0.013(6) -0.007(7) C23S 0.049(8) 0.049(8) 0.051(8) -0.003(7) -0.013(6) -0.007(7) _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 Fe4 O1 2.070(4) 2_766 ? Fe4 O1 2.070(4) . ? Fe4 Cl2 2.5199(19) 2_766 ? Fe4 Cl2 2.5200(18) . ? Fe4 Cl1 2.5630(17) . ? Fe4 Cl1 2.5631(17) 2_766 ? Fe1 N2 2.107(5) . ? Fe1 N3 2.121(5) . ? Fe1 Cl2 2.3246(19) . ? Fe1 Cl1 2.403(2) . ? Fe1 Fe2 2.5103(14) . ? Fe1 Fe3 2.6439(14) . ? Fe2 N6 1.886(5) . ? Fe2 N3 1.912(6) . ? Fe2 N1 1.979(5) . ? Fe2 N4 2.069(6) . ? Fe2 Fe3 2.3177(13) . ? Fe3 N5 1.847(5) . ? Fe3 N1 1.918(5) . ? Fe3 N2 1.932(5) . ? Fe3 N4 1.977(5) . ? O1 C4L 1.393(14) . ? O1 C1L 1.436(13) . ? O1 C4M 1.48(2) . ? O1 C1M 1.50(2) . ? N1 C6 1.415(8) . ? N1 C3 1.463(8) . ? N2 C18 1.411(8) . ? N2 C4 1.464(8) . ? N3 C30 1.430(8) . ? N3 C5 1.482(8) . ? N4 C12 1.419(8) . ? N4 C11 1.441(8) . ? N5 C23 1.380(8) . ? N5 C24 1.416(8) . ? N6 C36A 1.355(11) . ? N6 C35 1.376(9) . ? N6 C36 1.446(10) . ? C1 C2 1.546(9) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.521(9) . ? C2 C4 1.527(9) . ? C2 C5 1.529(9) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.384(9) . ? C6 C11 1.407(9) . ? C7 C8 1.397(10) . ? C7 H7 0.9500 . ? C8 C9 1.357(9) . ? C8 H8 0.9500 . ? C9 C10 1.408(9) . ? C9 H9 0.9500 . ? C10 C11 1.377(9) . ? C10 H10 0.9500 . ? C12 C17 1.382(10) . ? C12 C13 1.396(9) . ? C13 C14 1.385(9) . ? C13 H13 0.9500 . ? C14 C15 1.395(10) . ? C14 H14 0.9500 . ? C15 C16 1.373(10) . ? C15 H15 0.9500 . ? C16 C17 1.388(9) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C19 1.373(9) . ? C18 C23 1.406(9) . ? C19 C20 1.398(9) . ? C19 H19 0.9500 . ? C20 C21 1.368(10) . ? C20 H20 0.9500 . ? C21 C22 1.391(9) . ? C21 H21 0.9500 . ? C22 C23 1.398(9) . ? C22 H22 0.9500 . ? C24 C29 1.386(9) . ? C24 C25 1.392(9) . ? C25 C26 1.371(9) . ? C25 H25 0.9500 . ? C26 C27 1.358(10) . ? C26 H26 0.9500 . ? C27 C28 1.363(10) . ? C27 H27 0.9500 . ? C28 C29 1.381(9) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C31 1.395(10) . ? C30 C35 1.403(10) . ? C31 C32 1.410(10) . ? C31 H31 0.9500 . ? C32 C33 1.386(11) . ? C32 H32 0.9500 . ? C33 C34 1.395(11) . ? C33 H33 0.9500 . ? C34 C35 1.404(10) . ? C34 H34 0.9500 . ? C36 C37 1.3900 . ? C36 C41 1.3900 . ? C37 C38 1.3900 . ? C37 H37 0.9500 . ? C38 C39 1.3900 . ? C38 H38 0.9500 . ? C39 C40 1.3900 . ? C39 H39 0.9500 . ? C40 C41 1.3900 . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C36A C37A 1.3900 . ? C36A C41A 1.3900 . ? C37A C38A 1.3900 . ? C37A H37A 0.9500 . ? C38A C39A 1.3900 . ? C38A H38A 0.9500 . ? C39A C40A 1.3900 . ? C39A H39A 0.9500 . ? C40A C41A 1.3900 . ? C40A H40A 0.9500 . ? C41A H41A 0.9500 . ? C1M C2M 1.52(4) . ? C1M H1MA 0.9900 . ? C1M H1MB 0.9900 . ? C2M C3M 1.11(5) . ? C2M H2MA 0.9900 . ? C2M H2MB 0.9900 . ? C3M C4M 1.67(4) . ? C3M H3MA 0.9900 . ? C3M H3MB 0.9900 . ? C4M H4MA 0.9900 . ? C4M H4MB 0.9900 . ? C1L C2L 1.52(3) . ? C1L H1LA 0.9900 . ? C1L H1LB 0.9900 . ? C2L C3L 1.77(3) . ? C2L H2LA 0.9900 . ? C2L H2LB 0.9900 . ? C3L C4L 1.52(2) . ? C3L H3LA 0.9900 . ? C3L H3LB 0.9900 . ? C4L H4LA 0.9900 . ? C4L H4LB 0.9900 . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C1S H1S 0.9500 . ? C2S C3S 1.3900 . ? C2S H2S 0.9500 . ? C3S C4S 1.3900 . ? C3S H3S 0.9500 . ? C4S C5S 1.3900 . ? C4S H4S 0.9500 . ? C5S C6S 1.3900 . ? C5S H5S 0.9500 . ? C6S H6S 0.9500 . ? C1P C2P 1.3900 . ? C1P C6P 1.3900 . ? C1P H1P 0.9500 . ? C2P C3P 1.3900 . ? C2P H2P 0.9500 . ? C3P C4P 1.3900 . ? C3P H3P 0.9500 . ? C4P C5P 1.3900 . ? C4P H4P 0.9500 . ? C5P C6P 1.3900 . ? C5P H5P 0.9500 . ? C6P H6P 0.9500 . ? C11S C12S 1.3900 . ? C11S C16S 1.3900 . ? C11S H11S 0.9500 . ? C12S C13S 1.3900 . ? C12S H12S 0.9500 . ? C13S C14S 1.3900 . ? C13S H13S 0.9500 . ? C14S C15S 1.3900 . ? C14S H14S 0.9500 . ? C15S C16S 1.3900 . ? C15S H15S 0.9500 . ? C16S H16S 0.9500 . ? C11P C12P 1.3900 . ? C11P C16P 1.3900 . ? C11P H11P 0.9500 . ? C12P C13P 1.3900 . ? C12P H12P 0.9500 . ? C13P C14P 1.3900 . ? C13P H13P 0.9500 . ? C14P C15P 1.3900 . ? C14P H14P 0.9500 . ? C15P C16P 1.3900 . ? C15P H15P 0.9500 . ? C16P H16P 0.9500 . ? C21S C23S 1.35(4) . ? C21S C22S 1.43(4) . ? C21S H21S 0.9500 . ? C22S C23S 1.26(4) 2_577 ? C22S H22S 0.9500 . ? C23S C22S 1.26(4) 2_577 ? C23S H23S 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 O1 Fe4 O1 179.999(1) 2_766 . ? O1 Fe4 Cl2 90.99(14) 2_766 2_766 ? O1 Fe4 Cl2 89.01(14) . 2_766 ? O1 Fe4 Cl2 89.01(14) 2_766 . ? O1 Fe4 Cl2 90.99(14) . . ? Cl2 Fe4 Cl2 180.00(4) 2_766 . ? O1 Fe4 Cl1 89.26(13) 2_766 . ? O1 Fe4 Cl1 90.74(13) . . ? Cl2 Fe4 Cl1 97.43(5) 2_766 . ? Cl2 Fe4 Cl1 82.57(5) . . ? O1 Fe4 Cl1 90.74(13) 2_766 2_766 ? O1 Fe4 Cl1 89.26(13) . 2_766 ? Cl2 Fe4 Cl1 82.57(5) 2_766 2_766 ? Cl2 Fe4 Cl1 97.43(5) . 2_766 ? Cl1 Fe4 Cl1 180.000(1) . 2_766 ? N2 Fe1 N3 97.1(2) . . ? N2 Fe1 Cl2 124.49(15) . . ? N3 Fe1 Cl2 134.53(16) . . ? N2 Fe1 Cl1 104.21(16) . . ? N3 Fe1 Cl1 96.98(17) . . ? Cl2 Fe1 Cl1 90.36(7) . . ? N2 Fe1 Fe2 88.99(15) . . ? N3 Fe1 Fe2 47.85(16) . . ? Cl2 Fe1 Fe2 109.52(7) . . ? Cl1 Fe1 Fe2 144.21(6) . . ? N2 Fe1 Fe3 46.31(15) . . ? N3 Fe1 Fe3 90.10(15) . . ? Cl2 Fe1 Fe3 104.95(6) . . ? Cl1 Fe1 Fe3 150.45(6) . . ? Fe2 Fe1 Fe3 53.37(4) . . ? N6 Fe2 N3 84.3(3) . . ? N6 Fe2 N1 150.5(2) . . ? N3 Fe2 N1 98.2(2) . . ? N6 Fe2 N4 111.5(2) . . ? N3 Fe2 N4 158.1(2) . . ? N1 Fe2 N4 75.7(2) . . ? N6 Fe2 Fe3 154.71(17) . . ? N3 Fe2 Fe3 106.25(16) . . ? N1 Fe2 Fe3 52.30(14) . . ? N4 Fe2 Fe3 53.22(15) . . ? N6 Fe2 Fe1 104.44(18) . . ? N3 Fe2 Fe1 55.33(16) . . ? N1 Fe2 Fe1 100.95(16) . . ? N4 Fe2 Fe1 104.56(15) . . ? Fe3 Fe2 Fe1 66.27(4) . . ? N5 Fe3 N1 155.3(2) . . ? N5 Fe3 N2 85.9(2) . . ? N1 Fe3 N2 96.3(2) . . ? N5 Fe3 N4 109.0(2) . . ? N1 Fe3 N4 79.2(2) . . ? N2 Fe3 N4 153.8(2) . . ? N5 Fe3 Fe2 149.34(16) . . ? N1 Fe3 Fe2 54.72(15) . . ? N2 Fe3 Fe2 99.31(15) . . ? N4 Fe3 Fe2 56.94(16) . . ? N5 Fe3 Fe1 102.47(17) . . ? N1 Fe3 Fe1 98.14(16) . . ? N2 Fe3 Fe1 52.05(15) . . ? N4 Fe3 Fe1 102.68(16) . . ? Fe2 Fe3 Fe1 60.36(4) . . ? Fe1 Cl1 Fe4 91.85(6) . . ? Fe1 Cl2 Fe4 94.83(7) . . ? C4L O1 C1L 114.4(8) . . ? C4L O1 C4M 31.5(8) . . ? C1L O1 C4M 108.1(10) . . ? C4L O1 C1M 96.4(10) . . ? C1L O1 C1M 36.0(8) . . ? C4M O1 C1M 109.5(11) . . ? C4L O1 Fe4 122.5(6) . . ? C1L O1 Fe4 122.9(6) . . ? C4M O1 Fe4 121.9(8) . . ? C1M O1 Fe4 127.8(8) . . ? C6 N1 C3 117.8(5) . . ? C6 N1 Fe3 112.0(4) . . ? C3 N1 Fe3 124.1(4) . . ? C6 N1 Fe2 97.3(4) . . ? C3 N1 Fe2 121.6(4) . . ? Fe3 N1 Fe2 72.98(17) . . ? C18 N2 C4 111.8(5) . . ? C18 N2 Fe3 110.4(4) . . ? C4 N2 Fe3 124.0(4) . . ? C18 N2 Fe1 114.1(4) . . ? C4 N2 Fe1 111.7(4) . . ? Fe3 N2 Fe1 81.64(19) . . ? C30 N3 C5 111.9(5) . . ? C30 N3 Fe2 112.2(5) . . ? C5 N3 Fe2 123.3(4) . . ? C30 N3 Fe1 119.5(4) . . ? C5 N3 Fe1 109.3(4) . . ? Fe2 N3 Fe1 76.8(2) . . ? C12 N4 C11 118.6(6) . . ? C12 N4 Fe3 124.7(4) . . ? C11 N4 Fe3 108.9(4) . . ? C12 N4 Fe2 128.4(4) . . ? C11 N4 Fe2 94.7(4) . . ? Fe3 N4 Fe2 69.84(18) . . ? C23 N5 C24 118.2(5) . . ? C23 N5 Fe3 114.0(4) . . ? C24 N5 Fe3 127.8(4) . . ? C36A N6 C35 117.5(13) . . ? C36A N6 C36 5.0(19) . . ? C35 N6 C36 121.2(10) . . ? C36A N6 Fe2 127.5(13) . . ? C35 N6 Fe2 115.0(5) . . ? C36 N6 Fe2 123.9(9) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C4 113.5(5) . . ? C3 C2 C5 113.5(6) . . ? C4 C2 C5 111.7(6) . . ? C3 C2 C1 106.1(6) . . ? C4 C2 C1 105.3(6) . . ? C5 C2 C1 106.0(5) . . ? N1 C3 C2 113.5(5) . . ? N1 C3 H3A 108.9 . . ? C2 C3 H3A 108.9 . . ? N1 C3 H3B 108.9 . . ? C2 C3 H3B 108.9 . . ? H3A C3 H3B 107.7 . . ? N2 C4 C2 116.0(5) . . ? N2 C4 H4A 108.3 . . ? C2 C4 H4A 108.3 . . ? N2 C4 H4B 108.3 . . ? C2 C4 H4B 108.3 . . ? H4A C4 H4B 107.4 . . ? N3 C5 C2 117.9(5) . . ? N3 C5 H5A 107.8 . . ? C2 C5 H5A 107.8 . . ? N3 C5 H5B 107.8 . . ? C2 C5 H5B 107.8 . . ? H5A C5 H5B 107.2 . . ? C7 C6 C11 120.3(7) . . ? C7 C6 N1 127.5(6) . . ? C11 C6 N1 111.9(6) . . ? C6 C7 C8 119.5(7) . . ? C6 C7 H7 120.2 . . ? C8 C7 H7 120.2 . . ? C9 C8 C7 120.1(7) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? C8 C9 C10 121.2(7) . . ? C8 C9 H9 119.4 . . ? C10 C9 H9 119.4 . . ? C11 C10 C9 119.2(7) . . ? C11 C10 H10 120.4 . . ? C9 C10 H10 120.4 . . ? C10 C11 C6 119.7(6) . . ? C10 C11 N4 127.4(6) . . ? C6 C11 N4 112.4(6) . . ? C17 C12 C13 119.9(6) . . ? C17 C12 N4 120.8(6) . . ? C13 C12 N4 119.1(7) . . ? C14 C13 C12 120.4(7) . . ? C14 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? C13 C14 C15 119.0(7) . . ? C13 C14 H14 120.5 . . ? C15 C14 H14 120.5 . . ? C16 C15 C14 120.7(7) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C15 C16 C17 120.3(8) . . ? C15 C16 H16 119.9 . . ? C17 C16 H16 119.9 . . ? C12 C17 C16 119.8(7) . . ? C12 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C19 C18 C23 120.6(6) . . ? C19 C18 N2 124.9(6) . . ? C23 C18 N2 114.3(6) . . ? C18 C19 C20 119.8(7) . . ? C18 C19 H19 120.1 . . ? C20 C19 H19 120.1 . . ? C21 C20 C19 120.1(7) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? C20 C21 C22 120.9(7) . . ? C20 C21 H21 119.5 . . ? C22 C21 H21 119.5 . . ? C21 C22 C23 119.6(7) . . ? C21 C22 H22 120.2 . . ? C23 C22 H22 120.2 . . ? N5 C23 C22 125.5(6) . . ? N5 C23 C18 115.2(6) . . ? C22 C23 C18 119.0(6) . . ? C29 C24 C25 118.1(6) . . ? C29 C24 N5 121.3(6) . . ? C25 C24 N5 120.5(6) . . ? C26 C25 C24 119.8(7) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? C27 C26 C25 121.6(6) . . ? C27 C26 H26 119.2 . . ? C25 C26 H26 119.2 . . ? C26 C27 C28 119.5(7) . . ? C26 C27 H27 120.3 . . ? C28 C27 H27 120.3 . . ? C27 C28 C29 120.2(7) . . ? C27 C28 H28 119.9 . . ? C29 C28 H28 119.9 . . ? C28 C29 C24 120.7(6) . . ? C28 C29 H29 119.6 . . ? C24 C29 H29 119.6 . . ? C31 C30 C35 121.3(6) . . ? C31 C30 N3 124.9(7) . . ? C35 C30 N3 113.6(6) . . ? C30 C31 C32 119.1(8) . . ? C30 C31 H31 120.4 . . ? C32 C31 H31 120.4 . . ? C33 C32 C31 119.5(8) . . ? C33 C32 H32 120.2 . . ? C31 C32 H32 120.2 . . ? C32 C33 C34 121.6(7) . . ? C32 C33 H33 119.2 . . ? C34 C33 H33 119.2 . . ? C33 C34 C35 119.4(8) . . ? C33 C34 H34 120.3 . . ? C35 C34 H34 120.3 . . ? N6 C35 C30 114.5(6) . . ? N6 C35 C34 125.9(7) . . ? C30 C35 C34 119.1(7) . . ? C37 C36 C41 120.0 . . ? C37 C36 N6 123.5(12) . . ? C41 C36 N6 116.5(12) . . ? C36 C37 C38 120.0 . . ? C36 C37 H37 120.0 . . ? C38 C37 H37 120.0 . . ? C39 C38 C37 120.0 . . ? C39 C38 H38 120.0 . . ? C37 C38 H38 120.0 . . ? C40 C39 C38 120.0 . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C39 C40 C41 120.0 . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C40 C41 C36 120.0 . . ? C40 C41 H41 120.0 . . ? C36 C41 H41 120.0 . . ? N6 C36A C37A 119.0(17) . . ? N6 C36A C41A 120.8(17) . . ? C37A C36A C41A 120.0 . . ? C38A C37A C36A 120.0 . . ? C38A C37A H37A 120.0 . . ? C36A C37A H37A 120.0 . . ? C37A C38A C39A 120.0 . . ? C37A C38A H38A 120.0 . . ? C39A C38A H38A 120.0 . . ? C38A C39A C40A 120.0 . . ? C38A C39A H39A 120.0 . . ? C40A C39A H39A 120.0 . . ? C41A C40A C39A 120.0 . . ? C41A C40A H40A 120.0 . . ? C39A C40A H40A 120.0 . . ? C40A C41A C36A 120.0 . . ? C40A C41A H41A 120.0 . . ? C36A C41A H41A 120.0 . . ? O1 C1M C2M 104(2) . . ? O1 C1M H1MA 111.0 . . ? C2M C1M H1MA 111.0 . . ? O1 C1M H1MB 111.0 . . ? C2M C1M H1MB 111.0 . . ? H1MA C1M H1MB 109.0 . . ? C3M C2M C1M 105(4) . . ? C3M C2M H2MA 110.7 . . ? C1M C2M H2MA 110.7 . . ? C3M C2M H2MB 110.7 . . ? C1M C2M H2MB 110.7 . . ? H2MA C2M H2MB 108.8 . . ? C2M C3M C4M 117(4) . . ? C2M C3M H3MA 108.0 . . ? C4M C3M H3MA 108.0 . . ? C2M C3M H3MB 108.0 . . ? C4M C3M H3MB 108.0 . . ? H3MA C3M H3MB 107.2 . . ? O1 C4M C3M 93.3(19) . . ? O1 C4M H4MA 113.0 . . ? C3M C4M H4MA 113.0 . . ? O1 C4M H4MB 113.0 . . ? C3M C4M H4MB 113.0 . . ? H4MA C4M H4MB 110.4 . . ? O1 C1L C2L 105.6(13) . . ? O1 C1L H1LA 110.6 . . ? C2L C1L H1LA 110.6 . . ? O1 C1L H1LB 110.6 . . ? C2L C1L H1LB 110.6 . . ? H1LA C1L H1LB 108.7 . . ? C1L C2L C3L 101.2(19) . . ? C1L C2L H2LA 111.5 . . ? C3L C2L H2LA 111.5 . . ? C1L C2L H2LB 111.5 . . ? C3L C2L H2LB 111.5 . . ? H2LA C2L H2LB 109.3 . . ? C4L C3L C2L 95.8(17) . . ? C4L C3L H3LA 112.6 . . ? C2L C3L H3LA 112.6 . . ? C4L C3L H3LB 112.6 . . ? C2L C3L H3LB 112.6 . . ? H3LA C3L H3LB 110.1 . . ? O1 C4L C3L 111.1(11) . . ? O1 C4L H4LA 109.4 . . ? C3L C4L H4LA 109.4 . . ? O1 C4L H4LB 109.4 . . ? C3L C4L H4LB 109.4 . . ? H4LA C4L H4LB 108.0 . . ? C2S C1S C6S 120.0 . . ? C2S C1S H1S 120.0 . . ? C6S C1S H1S 120.0 . . ? C3S C2S C1S 120.0 . . ? C3S C2S H2S 120.0 . . ? C1S C2S H2S 120.0 . . ? C2S C3S C4S 120.0 . . ? C2S C3S H3S 120.0 . . ? C4S C3S H3S 120.0 . . ? C5S C4S C3S 120.0 . . ? C5S C4S H4S 120.0 . . ? C3S C4S H4S 120.0 . . ? C4S C5S C6S 120.0 . . ? C4S C5S H5S 120.0 . . ? C6S C5S H5S 120.0 . . ? C5S C6S C1S 120.0 . . ? C5S C6S H6S 120.0 . . ? C1S C6S H6S 120.0 . . ? C2P C1P C6P 120.0 . . ? C2P C1P H1P 120.0 . . ? C6P C1P H1P 120.0 . . ? C1P C2P C3P 120.0 . . ? C1P C2P H2P 120.0 . . ? C3P C2P H2P 120.0 . . ? C4P C3P C2P 120.0 . . ? C4P C3P H3P 120.0 . . ? C2P C3P H3P 120.0 . . ? C3P C4P C5P 120.0 . . ? C3P C4P H4P 120.0 . . ? C5P C4P H4P 120.0 . . ? C6P C5P C4P 120.0 . . ? C6P C5P H5P 120.0 . . ? C4P C5P H5P 120.0 . . ? C5P C6P C1P 120.0 . . ? C5P C6P H6P 120.0 . . ? C1P C6P H6P 120.0 . . ? C12S C11S C16S 120.0 . . ? C12S C11S H11S 120.0 . . ? C16S C11S H11S 120.0 . . ? C11S C12S C13S 120.0 . . ? C11S C12S H12S 120.0 . . ? C13S C12S H12S 120.0 . . ? C14S C13S C12S 120.0 . . ? C14S C13S H13S 120.0 . . ? C12S C13S H13S 120.0 . . ? C13S C14S C15S 120.0 . . ? C13S C14S H14S 120.0 . . ? C15S C14S H14S 120.0 . . ? C14S C15S C16S 120.0 . . ? C14S C15S H15S 120.0 . . ? C16S C15S H15S 120.0 . . ? C15S C16S C11S 120.0 . . ? C15S C16S H16S 120.0 . . ? C11S C16S H16S 120.0 . . ? C12P C11P C16P 120.0 . . ? C12P C11P H11P 120.0 . . ? C16P C11P H11P 120.0 . . ? C13P C12P C11P 120.0 . . ? C13P C12P H12P 120.0 . . ? C11P C12P H12P 120.0 . . ? C12P C13P C14P 120.0 . . ? C12P C13P H13P 120.0 . . ? C14P C13P H13P 120.0 . . ? C13P C14P C15P 120.0 . . ? C13P C14P H14P 120.0 . . ? C15P C14P H14P 120.0 . . ? C14P C15P C16P 120.0 . . ? C14P C15P H15P 120.0 . . ? C16P C15P H15P 120.0 . . ? C15P C16P C11P 120.0 . . ? C15P C16P H16P 120.0 . . ? C11P C16P H16P 120.0 . . ? C23S C21S C22S 115(3) . . ? C23S C21S H21S 122.6 . . ? C22S C21S H21S 122.6 . . ? C23S C22S C21S 123(3) 2_577 . ? C23S C22S H22S 118.5 2_577 . ? C21S C22S H22S 118.5 . . ? C22S C23S C21S 122(3) 2_577 . ? C22S C23S H23S 118.9 2_577 . ? C21S C23S H23S 118.9 . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 25.22 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.833 _refine_diff_density_min -0.482 _refine_diff_density_rms 0.114 #=============the end of compound Fe7L2Cl4thf2=================== #============compound Fe6CoL2Cl4thf2================================ data_Fe6CoL2Cl4thf2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C110.70 H108.70 Cl4 Co Fe6 N12 O2' _chemical_formula_weight 2175.03 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.761(3) _cell_length_b 13.232(3) _cell_length_c 15.826(4) _cell_angle_alpha 79.669(5) _cell_angle_beta 74.646(5) _cell_angle_gamma 79.387(5) _cell_volume 2508.9(10) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2857 _cell_measurement_theta_min 4.164 _cell_measurement_theta_max 22.836 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.440 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1124 _exptl_absorpt_coefficient_mu 1.168 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8823 _exptl_absorpt_correction_T_max 0.9770 _exptl_absorpt_process_details 'SADABS (Bruker AXS, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 23061 _diffrn_reflns_av_R_equivalents 0.1470 _diffrn_reflns_av_sigmaI/netI 0.2220 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 25.13 _reflns_number_total 8815 _reflns_number_gt 3794 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'XP' _computing_publication_material 'XCIF' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8815 _refine_ls_number_parameters 640 _refine_ls_number_restraints 144 _refine_ls_R_factor_all 0.1986 _refine_ls_R_factor_gt 0.0709 _refine_ls_wR_factor_ref 0.1588 _refine_ls_wR_factor_gt 0.1267 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 0.999 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe4 Fe 1.0000 0.5000 0.5000 0.0386(5) Uani 1 2 d S . . Fe1 Fe 0.81776(10) 0.53583(9) 0.70887(7) 0.0368(4) Uani 1 1 d . . . Fe2 Fe 0.68994(10) 0.67461(9) 0.78918(7) 0.0351(3) Uani 0.75 1 d P A 1 Fe3 Fe 0.62147(9) 0.52249(9) 0.80360(7) 0.0320(3) Uani 0.75 1 d P A 1 Co2 Co 0.68994(10) 0.67461(9) 0.78918(7) 0.0351(3) Uani 0.25 1 d P A 2 Co3 Co 0.62147(9) 0.52249(9) 0.80360(7) 0.0320(3) Uani 0.25 1 d P A 2 Cl1 Cl 1.00778(15) 0.46089(15) 0.66399(11) 0.0302(5) Uani 1 1 d . A . Cl2 Cl 0.80021(17) 0.55916(16) 0.56328(12) 0.0363(5) Uani 1 1 d . A . O1 O 1.0355(5) 0.6477(4) 0.4931(3) 0.0426(15) Uani 1 1 d . . . N1 N 0.6264(5) 0.5911(5) 0.8983(4) 0.0336(17) Uani 1 1 d . . . N2 N 0.7513(5) 0.4225(5) 0.8060(4) 0.0350(18) Uani 1 1 d . A . N3 N 0.8431(5) 0.6319(5) 0.7927(4) 0.0367(18) Uani 1 1 d . A . N4 N 0.5391(5) 0.6615(5) 0.7765(4) 0.0373(18) Uani 1 1 d . . . N5 N 0.5750(5) 0.4267(5) 0.7564(4) 0.0317(17) Uani 1 1 d . . . N6 N 0.7329(6) 0.7982(5) 0.7278(4) 0.0409(19) Uani 1 1 d D . . C1 C 0.8554(7) 0.4463(7) 1.0073(5) 0.047(2) Uani 1 1 d . A . H1A H 0.8575 0.5024 1.0394 0.070 Uiso 1 1 calc R . . H1B H 0.9302 0.4115 0.9860 0.070 Uiso 1 1 calc R . . H1C H 0.8108 0.3961 1.0469 0.070 Uiso 1 1 calc R . . C2 C 0.8044(7) 0.4920(7) 0.9274(5) 0.040(2) Uani 1 1 d . . . C3 C 0.6889(6) 0.5445(6) 0.9662(4) 0.033(2) Uani 1 1 d . A . H3A H 0.6478 0.4926 1.0088 0.040 Uiso 1 1 calc R . . H3B H 0.6941 0.5995 0.9992 0.040 Uiso 1 1 calc R . . C4 C 0.8055(7) 0.4018(6) 0.8803(5) 0.043(2) Uani 1 1 d . A . H4A H 0.8830 0.3722 0.8577 0.051 Uiso 1 1 calc R . . H4B H 0.7704 0.3475 0.9247 0.051 Uiso 1 1 calc R . . C5 C 0.8773(7) 0.5701(6) 0.8698(5) 0.043(2) Uani 1 1 d . A . H5A H 0.8846 0.6187 0.9080 0.052 Uiso 1 1 calc R . . H5B H 0.9513 0.5316 0.8487 0.052 Uiso 1 1 calc R . . C6 C 0.5273(7) 0.6578(6) 0.9287(5) 0.031(2) Uani 1 1 d . A . C7 C 0.4860(7) 0.6912(7) 1.0104(5) 0.041(2) Uani 1 1 d . . . H7 H 0.5193 0.6620 1.0581 0.050 Uiso 1 1 calc R A . C8 C 0.3951(7) 0.7680(7) 1.0223(5) 0.046(2) Uani 1 1 d . A . H8 H 0.3668 0.7920 1.0781 0.055 Uiso 1 1 calc R . . C9 C 0.3453(7) 0.8100(7) 0.9533(5) 0.045(2) Uani 1 1 d . . . H9 H 0.2835 0.8627 0.9623 0.054 Uiso 1 1 calc R A . C10 C 0.3848(7) 0.7759(6) 0.8714(5) 0.040(2) Uani 1 1 d . A . H10 H 0.3501 0.8054 0.8246 0.048 Uiso 1 1 calc R . . C11 C 0.4746(7) 0.6990(7) 0.8575(5) 0.034(2) Uani 1 1 d . A . C12 C 0.4938(7) 0.6910(6) 0.6998(5) 0.037(2) Uani 1 1 d . A . C13 C 0.5650(7) 0.7156(6) 0.6202(5) 0.038(2) Uani 1 1 d . . . H13 H 0.6398 0.7185 0.6172 0.046 Uiso 1 1 calc R A . C14 C 0.5260(8) 0.7364(6) 0.5438(5) 0.045(2) Uani 1 1 d . A . H14 H 0.5750 0.7533 0.4883 0.054 Uiso 1 1 calc R . . C15 C 0.4179(8) 0.7331(6) 0.5469(5) 0.045(2) Uani 1 1 d . . . H15 H 0.3922 0.7469 0.4943 0.054 Uiso 1 1 calc R A . C16 C 0.3476(7) 0.7093(6) 0.6280(6) 0.048(2) Uani 1 1 d . A . H16 H 0.2725 0.7081 0.6310 0.057 Uiso 1 1 calc R . . C17 C 0.3841(8) 0.6871(6) 0.7049(5) 0.043(2) Uani 1 1 d . . . H17 H 0.3352 0.6695 0.7603 0.051 Uiso 1 1 calc R A . C18 C 0.7426(7) 0.3313(6) 0.7765(5) 0.034(2) Uani 1 1 d . . . C19 C 0.8161(7) 0.2407(7) 0.7801(5) 0.039(2) Uani 1 1 d . A . H19 H 0.8815 0.2390 0.7986 0.047 Uiso 1 1 calc R . . C20 C 0.7938(7) 0.1519(6) 0.7564(5) 0.041(2) Uani 1 1 d . . . H20 H 0.8435 0.0892 0.7593 0.049 Uiso 1 1 calc R A . C21 C 0.6992(7) 0.1553(7) 0.7288(5) 0.040(2) Uani 1 1 d . A . H21 H 0.6845 0.0943 0.7129 0.048 Uiso 1 1 calc R . . C22 C 0.6257(7) 0.2451(7) 0.7236(5) 0.039(2) Uani 1 1 d . . . H22 H 0.5619 0.2459 0.7033 0.046 Uiso 1 1 calc R A . C23 C 0.6447(7) 0.3351(6) 0.7482(5) 0.033(2) Uani 1 1 d . A . C24 C 0.4803(7) 0.4379(6) 0.7222(5) 0.035(2) Uani 1 1 d . A . C25 C 0.4884(8) 0.4396(6) 0.6336(5) 0.044(2) Uani 1 1 d . . . H25 H 0.5587 0.4350 0.5936 0.052 Uiso 1 1 calc R A . C26 C 0.3955(8) 0.4481(6) 0.6016(5) 0.049(3) Uani 1 1 d . A . H26 H 0.4022 0.4499 0.5401 0.059 Uiso 1 1 calc R . . C27 C 0.2955(8) 0.4537(6) 0.6584(6) 0.051(3) Uani 1 1 d . . . H27 H 0.2320 0.4585 0.6366 0.061 Uiso 1 1 calc R A . C28 C 0.2844(7) 0.4528(7) 0.7465(6) 0.048(2) Uani 1 1 d . A . H28 H 0.2135 0.4570 0.7857 0.058 Uiso 1 1 calc R . . C29 C 0.3770(7) 0.4456(6) 0.7790(5) 0.043(2) Uani 1 1 d . . . H29 H 0.3692 0.4459 0.8403 0.052 Uiso 1 1 calc R A . C30 C 0.9026(8) 0.7148(7) 0.7566(5) 0.040(2) Uani 1 1 d . . . C31 C 1.0101(7) 0.7153(7) 0.7614(5) 0.045(2) Uani 1 1 d . A . H31 H 1.0501 0.6543 0.7860 0.054 Uiso 1 1 calc R . . C32 C 1.0589(8) 0.8046(8) 0.7304(6) 0.056(3) Uani 1 1 d . . . H32 H 1.1308 0.8059 0.7363 0.067 Uiso 1 1 calc R A . C33 C 1.0011(9) 0.8938(8) 0.6899(6) 0.060(3) Uani 1 1 d . A . H33 H 1.0352 0.9543 0.6669 0.072 Uiso 1 1 calc R . . C34 C 0.8949(8) 0.8931(7) 0.6836(5) 0.049(3) Uani 1 1 d . . . H34 H 0.8560 0.9529 0.6565 0.059 Uiso 1 1 calc R A . C35 C 0.8446(8) 0.8021(7) 0.7183(5) 0.041(2) Uani 1 1 d . A . C36 C 0.662(2) 0.8828(17) 0.6936(18) 0.050(2) Uani 0.52(4) 1 d PGDU A 1 C37 C 0.6798(19) 0.9271(16) 0.6054(16) 0.052(2) Uani 0.52(4) 1 d PGU A 1 H37 H 0.7434 0.9020 0.5636 0.062 Uiso 0.52(4) 1 calc PR A 1 C38 C 0.605(2) 1.0083(15) 0.5782(14) 0.055(2) Uani 0.52(4) 1 d PGU A 1 H38 H 0.6169 1.0386 0.5179 0.065 Uiso 0.52(4) 1 calc PR A 1 C39 C 0.5114(17) 1.0452(12) 0.6393(18) 0.055(2) Uani 0.52(4) 1 d PGU A 1 H39 H 0.4600 1.1006 0.6207 0.066 Uiso 0.52(4) 1 calc PR A 1 C40 C 0.4934(17) 1.0008(14) 0.7275(17) 0.053(2) Uani 0.52(4) 1 d PGU A 1 H40 H 0.4297 1.0260 0.7692 0.064 Uiso 0.52(4) 1 calc PR A 1 C41 C 0.569(2) 0.9197(17) 0.7546(15) 0.051(2) Uani 0.52(4) 1 d PGU A 1 H41 H 0.5563 0.8894 0.8149 0.061 Uiso 0.52(4) 1 calc PR A 1 C36A C 0.673(2) 0.8819(19) 0.6882(19) 0.050(2) Uani 0.48(4) 1 d PGD A 2 C37A C 0.707(2) 0.9192(18) 0.5990(18) 0.052(2) Uani 0.48(4) 1 d PG A 2 H37A H 0.7773 0.8920 0.5658 0.062 Uiso 0.48(4) 1 calc PR A 2 C38A C 0.640(2) 0.9961(17) 0.5583(15) 0.055(2) Uani 0.48(4) 1 d PG A 2 H38A H 0.6634 1.0216 0.4974 0.065 Uiso 0.48(4) 1 calc PR A 2 C39A C 0.537(2) 1.0358(14) 0.6069(19) 0.055(2) Uani 0.48(4) 1 d PG A 2 H39A H 0.4912 1.0884 0.5791 0.066 Uiso 0.48(4) 1 calc PR A 2 C40A C 0.5027(18) 0.9985(14) 0.6961(19) 0.053(2) Uani 0.48(4) 1 d PG A 2 H40A H 0.4328 1.0256 0.7293 0.064 Uiso 0.48(4) 1 calc PR A 2 C41A C 0.570(2) 0.9215(18) 0.7367(15) 0.051(2) Uani 0.48(4) 1 d PG A 2 H41A H 0.5467 0.8960 0.7977 0.061 Uiso 0.48(4) 1 calc PR A 2 C1M C 1.144(2) 0.6811(19) 0.4784(18) 0.047(3) Uani 0.399(14) 1 d P B 1 H1MA H 1.1887 0.6721 0.4179 0.056 Uiso 0.399(14) 1 calc PR B 1 H1MB H 1.1846 0.6401 0.5216 0.056 Uiso 0.399(14) 1 calc PR B 1 C2M C 1.120(3) 0.800(3) 0.491(3) 0.048(3) Uani 0.399(14) 1 d P B 1 H2MA H 1.1051 0.8086 0.5542 0.057 Uiso 0.399(14) 1 calc PR B 1 H2MB H 1.1816 0.8372 0.4568 0.057 Uiso 0.399(14) 1 calc PR B 1 C3M C 1.038(4) 0.830(5) 0.462(5) 0.050(3) Uani 0.399(14) 1 d P B 1 H3MA H 1.0599 0.8430 0.3971 0.060 Uiso 0.399(14) 1 calc PR B 1 H3MB H 1.0013 0.8967 0.4840 0.060 Uiso 0.399(14) 1 calc PR B 1 C4M C 0.951(2) 0.7433(19) 0.4944(18) 0.050(3) Uani 0.399(14) 1 d P B 1 H4MA H 0.9029 0.7496 0.5542 0.060 Uiso 0.399(14) 1 calc PR B 1 H4MB H 0.9053 0.7470 0.4517 0.060 Uiso 0.399(14) 1 calc PR B 1 C1L C 1.1162(14) 0.6718(12) 0.5310(11) 0.047(3) Uani 0.601(14) 1 d PU B 2 H1LA H 1.1821 0.6184 0.5230 0.056 Uiso 0.601(14) 1 calc PR B 2 H1LB H 1.0864 0.6751 0.5951 0.056 Uiso 0.601(14) 1 calc PR B 2 C2L C 1.145(2) 0.7768(18) 0.4826(19) 0.048(3) Uani 0.601(14) 1 d PU B 2 H2LA H 1.2029 0.7702 0.4275 0.057 Uiso 0.601(14) 1 calc PR B 2 H2LB H 1.1673 0.8165 0.5206 0.057 Uiso 0.601(14) 1 calc PR B 2 C3L C 1.018(3) 0.832(3) 0.461(4) 0.050(3) Uani 0.601(14) 1 d PU B 2 H3LA H 0.9673 0.8625 0.5121 0.060 Uiso 0.601(14) 1 calc PR B 2 H3LB H 1.0251 0.8841 0.4075 0.060 Uiso 0.601(14) 1 calc PR B 2 C4L C 0.9856(15) 0.7371(12) 0.4476(12) 0.050(3) Uani 0.601(14) 1 d PU B 2 H4LA H 0.9048 0.7411 0.4681 0.060 Uiso 0.601(14) 1 calc PR B 2 H4LB H 1.0060 0.7316 0.3835 0.060 Uiso 0.601(14) 1 calc PR B 2 C1S C 0.7868(14) 0.8026(10) 0.3323(9) 0.076(6) Uani 0.50 1 d PGU C 1 H1S H 0.7768 0.7378 0.3682 0.091 Uiso 0.50 1 calc PR C 1 C2S C 0.8460(12) 0.8056(10) 0.2447(10) 0.073(6) Uani 0.50 1 d PGU C 1 H2S H 0.8764 0.7427 0.2207 0.088 Uiso 0.50 1 calc PR C 1 C3S C 0.8606(11) 0.9004(12) 0.1922(7) 0.076(6) Uani 0.50 1 d PGU C 1 H3S H 0.9011 0.9024 0.1323 0.091 Uiso 0.50 1 calc PR C 1 C4S C 0.8161(13) 0.9924(10) 0.2273(8) 0.064(5) Uani 0.50 1 d PGU C 1 H4S H 0.8261 1.0572 0.1913 0.076 Uiso 0.50 1 calc PR C 1 C5S C 0.7569(13) 0.9894(10) 0.3149(9) 0.059(5) Uani 0.50 1 d PGU C 1 H5S H 0.7265 1.0523 0.3389 0.071 Uiso 0.50 1 calc PR C 1 C6S C 0.7423(13) 0.8946(12) 0.3674(7) 0.065(5) Uani 0.50 1 d PGU C 1 H6S H 0.7019 0.8926 0.4273 0.078 Uiso 0.50 1 calc PR C 1 C1P C 0.831(2) 0.8038(17) 0.2980(16) 0.076(6) Uani 0.30 1 d PG D 2 H1P H 0.8201 0.7392 0.3339 0.091 Uiso 0.30 1 calc PR D 2 C2P C 0.903(2) 0.8065(17) 0.2149(17) 0.073(6) Uani 0.30 1 d PG D 2 H2P H 0.9412 0.7436 0.1939 0.088 Uiso 0.30 1 calc PR D 2 C3P C 0.9197(19) 0.901(2) 0.1624(13) 0.076(6) Uani 0.30 1 d PG D 2 H3P H 0.9689 0.9029 0.1056 0.091 Uiso 0.30 1 calc PR D 2 C4P C 0.864(2) 0.9931(16) 0.1931(15) 0.064(5) Uani 0.30 1 d PG D 2 H4P H 0.8753 1.0577 0.1573 0.076 Uiso 0.30 1 calc PR D 2 C5P C 0.792(2) 0.9904(17) 0.2763(16) 0.059(5) Uani 0.30 1 d PG D 2 H5P H 0.7541 1.0533 0.2973 0.071 Uiso 0.30 1 calc PR D 2 C6P C 0.776(2) 0.896(2) 0.3287(13) 0.065(5) Uani 0.30 1 d PG D 2 H6P H 0.7265 0.8940 0.3856 0.078 Uiso 0.30 1 calc PR D 2 C11S C 0.7433(14) 0.7774(12) 0.0486(11) 0.061(6) Uani 0.40 1 d PGU E 1 H11S H 0.7846 0.7184 0.0744 0.073 Uiso 0.40 1 calc PR E 1 C12S C 0.6479(15) 0.8261(15) 0.0999(8) 0.052(5) Uani 0.40 1 d PGU E 1 H12S H 0.6240 0.8003 0.1608 0.063 Uiso 0.40 1 calc PR E 1 C13S C 0.5875(12) 0.9124(15) 0.0621(11) 0.103(8) Uani 0.40 1 d PGU E 1 H13S H 0.5223 0.9457 0.0972 0.124 Uiso 0.40 1 calc PR E 1 C14S C 0.6225(14) 0.9502(12) -0.0269(11) 0.079(7) Uani 0.40 1 d PGU E 1 H14S H 0.5812 1.0092 -0.0527 0.095 Uiso 0.40 1 calc PR E 1 C15S C 0.7179(15) 0.9015(13) -0.0783(8) 0.062(6) Uani 0.40 1 d PGU E 1 H15S H 0.7418 0.9273 -0.1391 0.074 Uiso 0.40 1 calc PR E 1 C16S C 0.7783(12) 0.8151(13) -0.0405(11) 0.086(7) Uani 0.40 1 d PGU E 1 H16S H 0.8436 0.7819 -0.0756 0.104 Uiso 0.40 1 calc PR E 1 C11P C 0.8053(15) 0.7719(12) 0.0627(10) 0.061(6) Uani 0.40 1 d PG F 2 H11P H 0.8380 0.7217 0.1027 0.073 Uiso 0.40 1 calc PR F 2 C12P C 0.6928(14) 0.8049(15) 0.0840(10) 0.052(5) Uani 0.40 1 d PG F 2 H12P H 0.6485 0.7773 0.1386 0.063 Uiso 0.40 1 calc PR F 2 C13P C 0.6450(11) 0.8783(16) 0.0255(14) 0.103(8) Uani 0.40 1 d PG F 2 H13P H 0.5681 0.9009 0.0400 0.124 Uiso 0.40 1 calc PR F 2 C14P C 0.7098(16) 0.9187(13) -0.0543(12) 0.079(7) Uani 0.40 1 d PG F 2 H14P H 0.6771 0.9689 -0.0943 0.095 Uiso 0.40 1 calc PR F 2 C15P C 0.8223(15) 0.8857(12) -0.0756(9) 0.062(6) Uani 0.40 1 d PG F 2 H15P H 0.8665 0.9133 -0.1302 0.074 Uiso 0.40 1 calc PR F 2 C16P C 0.8701(11) 0.8123(13) -0.0171(12) 0.086(7) Uani 0.40 1 d PG F 2 H16P H 0.9470 0.7897 -0.0317 0.104 Uiso 0.40 1 calc PR F 2 C21S C -0.026(3) 0.933(3) 0.946(2) 0.051(6) Uani 0.25 1 d PU G 3 H21S H -0.0442 0.8902 0.9111 0.061 Uiso 0.25 1 calc PR G 3 C22S C 0.057(3) 0.904(3) 0.990(2) 0.051(6) Uani 0.25 1 d P . 3 H22S H 0.0985 0.8368 0.9857 0.061 Uiso 0.25 1 calc PR . 3 C23S C -0.082(3) 1.034(3) 0.959(2) 0.051(6) Uani 0.25 1 d P . 3 H23S H -0.1405 1.0603 0.9308 0.061 Uiso 0.25 1 calc PR . 3 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 Fe4 0.0453(12) 0.0407(12) 0.0332(10) -0.0091(9) -0.0040(8) -0.0188(9) Fe1 0.0463(8) 0.0378(8) 0.0292(7) -0.0056(6) -0.0049(6) -0.0182(6) Fe2 0.0464(8) 0.0390(8) 0.0251(6) -0.0043(6) -0.0074(6) -0.0212(6) Fe3 0.0412(8) 0.0349(8) 0.0249(6) -0.0024(5) -0.0095(5) -0.0179(6) Co2 0.0464(8) 0.0390(8) 0.0251(6) -0.0043(6) -0.0074(6) -0.0212(6) Co3 0.0412(8) 0.0349(8) 0.0249(6) -0.0024(5) -0.0095(5) -0.0179(6) Cl1 0.0308(12) 0.0383(13) 0.0234(10) -0.0094(9) -0.0005(9) -0.0139(10) Cl2 0.0402(13) 0.0453(14) 0.0257(10) -0.0097(10) -0.0029(9) -0.0145(11) O1 0.053(4) 0.042(4) 0.033(3) -0.002(3) -0.010(3) -0.013(3) N1 0.045(5) 0.034(4) 0.028(4) -0.001(3) -0.015(3) -0.018(4) N2 0.040(5) 0.035(5) 0.032(4) 0.000(3) -0.009(3) -0.015(4) N3 0.041(5) 0.037(5) 0.037(4) -0.007(3) -0.008(3) -0.019(4) N4 0.051(5) 0.042(5) 0.024(4) 0.000(3) -0.009(3) -0.023(4) N5 0.041(5) 0.029(4) 0.029(4) -0.002(3) -0.009(3) -0.015(4) N6 0.054(5) 0.041(5) 0.031(4) -0.004(3) -0.011(4) -0.016(4) C1 0.049(6) 0.073(7) 0.030(5) -0.007(5) -0.017(4) -0.028(5) C2 0.040(6) 0.057(6) 0.031(5) -0.006(5) -0.015(4) -0.022(5) C3 0.042(6) 0.042(6) 0.019(4) -0.005(4) -0.006(4) -0.015(4) C4 0.047(6) 0.046(6) 0.041(5) 0.006(5) -0.015(4) -0.025(5) C5 0.048(6) 0.047(6) 0.041(5) -0.012(5) -0.015(5) -0.008(5) C6 0.042(6) 0.026(5) 0.031(5) 0.001(4) -0.011(4) -0.021(4) C7 0.060(7) 0.052(6) 0.017(4) -0.014(4) 0.001(4) -0.024(5) C8 0.044(6) 0.057(7) 0.032(5) -0.020(5) 0.013(4) -0.013(5) C9 0.045(6) 0.052(6) 0.036(5) -0.002(5) -0.008(5) -0.010(5) C10 0.039(6) 0.047(6) 0.037(5) -0.007(4) -0.014(4) -0.008(5) C11 0.033(5) 0.045(6) 0.029(5) -0.004(4) -0.009(4) -0.020(5) C12 0.047(6) 0.035(6) 0.036(5) -0.012(4) -0.013(4) -0.011(5) C13 0.051(6) 0.039(6) 0.027(5) 0.000(4) -0.007(4) -0.017(5) C14 0.075(8) 0.029(6) 0.034(5) 0.001(4) -0.016(5) -0.017(5) C15 0.070(7) 0.036(6) 0.039(5) -0.004(4) -0.028(5) -0.012(5) C16 0.047(6) 0.038(6) 0.065(7) -0.012(5) -0.020(5) -0.006(5) C17 0.061(7) 0.045(6) 0.028(5) -0.008(4) -0.015(5) -0.013(5) C18 0.049(6) 0.025(6) 0.030(5) -0.002(4) -0.006(4) -0.018(5) C19 0.047(6) 0.037(6) 0.033(5) -0.002(4) -0.006(4) -0.014(5) C20 0.051(6) 0.033(6) 0.037(5) -0.005(4) -0.006(4) -0.012(5) C21 0.049(6) 0.031(6) 0.040(5) -0.004(4) -0.006(5) -0.015(5) C22 0.034(6) 0.043(6) 0.042(5) 0.000(4) -0.012(4) -0.015(5) C23 0.044(6) 0.028(6) 0.028(5) 0.001(4) -0.001(4) -0.025(5) C24 0.054(6) 0.024(5) 0.034(5) 0.001(4) -0.019(5) -0.016(4) C25 0.060(7) 0.046(6) 0.030(5) 0.000(4) -0.019(5) -0.014(5) C26 0.079(8) 0.047(6) 0.031(5) -0.002(4) -0.022(5) -0.025(6) C27 0.066(7) 0.044(6) 0.051(6) 0.016(5) -0.029(6) -0.030(5) C28 0.038(6) 0.055(7) 0.047(6) 0.014(5) -0.014(5) -0.009(5) C29 0.056(7) 0.050(6) 0.025(5) 0.005(4) -0.013(5) -0.017(5) C30 0.050(7) 0.035(6) 0.037(5) -0.012(4) 0.002(5) -0.020(5) C31 0.035(6) 0.051(7) 0.054(6) -0.016(5) -0.004(4) -0.018(5) C32 0.046(7) 0.074(8) 0.053(6) -0.034(6) 0.011(5) -0.033(6) C33 0.071(8) 0.057(8) 0.045(6) -0.002(5) 0.007(5) -0.029(7) C34 0.058(7) 0.053(7) 0.037(5) -0.014(5) 0.000(5) -0.020(6) C35 0.053(7) 0.045(7) 0.028(5) -0.008(4) 0.005(4) -0.033(6) C36 0.068(5) 0.046(3) 0.045(5) 0.011(3) -0.027(4) -0.030(3) C37 0.070(5) 0.049(3) 0.046(4) 0.011(3) -0.026(5) -0.028(3) C38 0.072(5) 0.051(4) 0.046(5) 0.013(3) -0.025(5) -0.026(3) C39 0.072(5) 0.051(4) 0.046(5) 0.014(3) -0.024(5) -0.026(3) C40 0.071(5) 0.050(4) 0.046(5) 0.013(4) -0.026(5) -0.027(3) C41 0.069(5) 0.048(3) 0.045(5) 0.011(3) -0.027(5) -0.029(3) C36A 0.068(5) 0.046(3) 0.045(5) 0.011(3) -0.027(4) -0.030(3) C37A 0.070(5) 0.049(3) 0.046(4) 0.011(3) -0.026(5) -0.028(3) C38A 0.072(5) 0.051(4) 0.046(5) 0.013(3) -0.025(5) -0.026(3) C39A 0.072(5) 0.051(4) 0.046(5) 0.014(3) -0.024(5) -0.026(3) C40A 0.071(5) 0.050(4) 0.046(5) 0.013(4) -0.026(5) -0.027(3) C41A 0.069(5) 0.048(3) 0.045(5) 0.011(3) -0.027(5) -0.029(3) C1M 0.057(7) 0.045(6) 0.040(6) -0.014(6) 0.000(6) -0.021(5) C2M 0.057(7) 0.045(6) 0.040(6) -0.013(6) 0.001(6) -0.020(5) C3M 0.054(8) 0.049(5) 0.044(5) -0.008(4) 0.004(7) -0.022(5) C4M 0.054(8) 0.050(5) 0.044(5) -0.007(5) 0.003(7) -0.022(5) C1L 0.057(7) 0.045(6) 0.040(6) -0.014(6) 0.000(6) -0.021(5) C2L 0.057(7) 0.045(6) 0.040(6) -0.013(6) 0.001(6) -0.020(5) C3L 0.054(8) 0.049(5) 0.044(5) -0.008(4) 0.004(7) -0.022(5) C4L 0.054(8) 0.050(5) 0.044(5) -0.007(5) 0.003(7) -0.022(5) C1S 0.083(10) 0.069(9) 0.080(10) -0.015(7) -0.028(8) -0.007(8) C2S 0.074(11) 0.075(9) 0.065(9) -0.008(7) -0.010(8) -0.005(8) C3S 0.080(11) 0.074(9) 0.072(9) -0.016(8) -0.016(8) -0.006(8) C4S 0.077(10) 0.069(8) 0.056(9) -0.017(7) -0.021(8) -0.024(7) C5S 0.055(9) 0.053(8) 0.076(10) -0.002(7) -0.017(8) -0.032(7) C6S 0.068(9) 0.074(8) 0.067(10) -0.014(8) -0.036(8) -0.012(7) C1P 0.083(10) 0.069(9) 0.080(10) -0.015(7) -0.028(8) -0.007(8) C2P 0.074(11) 0.075(9) 0.065(9) -0.008(7) -0.010(8) -0.005(8) C3P 0.080(11) 0.074(9) 0.072(9) -0.016(8) -0.016(8) -0.006(8) C4P 0.077(10) 0.069(8) 0.056(9) -0.017(7) -0.021(8) -0.024(7) C5P 0.055(9) 0.053(8) 0.076(10) -0.002(7) -0.017(8) -0.032(7) C6P 0.068(9) 0.074(8) 0.067(10) -0.014(8) -0.036(8) -0.012(7) C11S 0.073(11) 0.047(8) 0.060(8) -0.008(7) -0.015(8) -0.004(8) C12S 0.068(10) 0.046(8) 0.047(7) -0.014(6) -0.002(7) -0.031(7) C13S 0.101(12) 0.103(11) 0.119(12) -0.034(9) -0.026(9) -0.029(9) C14S 0.095(11) 0.075(10) 0.068(9) -0.007(8) -0.022(8) -0.013(9) C15S 0.090(10) 0.052(9) 0.052(8) -0.033(7) -0.016(7) -0.010(8) C16S 0.104(11) 0.075(9) 0.084(9) -0.037(8) -0.017(8) -0.004(8) C11P 0.073(11) 0.047(8) 0.060(8) -0.008(7) -0.015(8) -0.004(8) C12P 0.068(10) 0.046(8) 0.047(7) -0.014(6) -0.002(7) -0.031(7) C13P 0.101(12) 0.103(11) 0.119(12) -0.034(9) -0.026(9) -0.029(9) C14P 0.095(11) 0.075(10) 0.068(9) -0.007(8) -0.022(8) -0.013(9) C15P 0.090(10) 0.052(9) 0.052(8) -0.033(7) -0.016(7) -0.010(8) C16P 0.104(11) 0.075(9) 0.084(9) -0.037(8) -0.017(8) -0.004(8) C21S 0.050(9) 0.054(10) 0.046(9) -0.008(7) -0.017(7) 0.005(8) C22S 0.050(9) 0.054(10) 0.046(9) -0.008(7) -0.017(7) 0.005(8) C23S 0.050(9) 0.054(10) 0.046(9) -0.008(7) -0.017(7) 0.005(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe4 O1 2.064(5) . ? Fe4 O1 2.064(5) 2_766 ? Fe4 Cl2 2.512(2) . ? Fe4 Cl2 2.512(2) 2_766 ? Fe4 Cl1 2.5786(18) 2_766 ? Fe4 Cl1 2.5787(18) . ? Fe1 N2 2.069(6) . ? Fe1 N3 2.113(6) . ? Fe1 Cl2 2.334(2) . ? Fe1 Cl1 2.413(2) . ? Fe1 Fe2 2.5068(17) . ? Fe1 Fe3 2.5754(17) . ? Fe2 N6 1.843(6) . ? Fe2 N1 1.940(6) . ? Fe2 N3 1.945(7) . ? Fe2 N4 2.029(7) . ? Fe2 Fe3 2.2903(16) . ? Fe3 N5 1.835(6) . ? Fe3 N1 1.907(6) . ? Fe3 N2 1.925(6) . ? Fe3 N4 1.979(7) . ? O1 C4L 1.409(17) . ? O1 C1L 1.428(16) . ? O1 C1M 1.48(2) . ? O1 C4M 1.51(3) . ? N1 C6 1.425(9) . ? N1 C3 1.484(9) . ? N2 C18 1.402(9) . ? N2 C4 1.477(9) . ? N3 C30 1.399(9) . ? N3 C5 1.463(9) . ? N4 C12 1.442(9) . ? N4 C11 1.444(9) . ? N5 C23 1.370(9) . ? N5 C24 1.423(9) . ? N6 C36A 1.379(12) . ? N6 C35 1.404(10) . ? N6 C36 1.428(11) . ? C1 C2 1.550(10) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C4 1.514(10) . ? C2 C5 1.526(10) . ? C2 C3 1.526(10) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.381(10) . ? C6 C11 1.437(10) . ? C7 C8 1.390(11) . ? C7 H7 0.9500 . ? C8 C9 1.387(11) . ? C8 H8 0.9500 . ? C9 C10 1.385(10) . ? C9 H9 0.9500 . ? C10 C11 1.383(10) . ? C10 H10 0.9500 . ? C12 C13 1.369(10) . ? C12 C17 1.391(11) . ? C13 C14 1.391(10) . ? C13 H13 0.9500 . ? C14 C15 1.375(11) . ? C14 H14 0.9500 . ? C15 C16 1.379(11) . ? C15 H15 0.9500 . ? C16 C17 1.380(11) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C19 1.382(10) . ? C18 C23 1.425(11) . ? C19 C20 1.393(10) . ? C19 H19 0.9500 . ? C20 C21 1.379(11) . ? C20 H20 0.9500 . ? C21 C22 1.376(10) . ? C21 H21 0.9500 . ? C22 C23 1.396(10) . ? C22 H22 0.9500 . ? C24 C25 1.376(10) . ? C24 C29 1.383(10) . ? C25 C26 1.386(11) . ? C25 H25 0.9500 . ? C26 C27 1.351(11) . ? C26 H26 0.9500 . ? C27 C28 1.362(11) . ? C27 H27 0.9500 . ? C28 C29 1.389(11) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C35 1.386(11) . ? C30 C31 1.396(11) . ? C31 C32 1.388(11) . ? C31 H31 0.9500 . ? C32 C33 1.416(12) . ? C32 H32 0.9500 . ? C33 C34 1.387(12) . ? C33 H33 0.9500 . ? C34 C35 1.423(11) . ? C34 H34 0.9500 . ? C36 C37 1.3900 . ? C36 C41 1.3900 . ? C37 C38 1.3900 . ? C37 H37 0.9500 . ? C38 C39 1.3900 . ? C38 H38 0.9500 . ? C39 C40 1.3900 . ? C39 H39 0.9500 . ? C40 C41 1.3900 . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C36A C37A 1.3900 . ? C36A C41A 1.3900 . ? C37A C38A 1.3900 . ? C37A H37A 0.9500 . ? C38A C39A 1.3900 . ? C38A H38A 0.9500 . ? C39A C40A 1.3900 . ? C39A H39A 0.9500 . ? C40A C41A 1.3900 . ? C40A H40A 0.9500 . ? C41A H41A 0.9500 . ? C1M C2M 1.58(5) . ? C1M H1MA 0.9900 . ? C1M H1MB 0.9900 . ? C2M C3M 1.22(6) . ? C2M H2MA 0.9900 . ? C2M H2MB 0.9900 . ? C3M C4M 1.67(7) . ? C3M H3MA 0.9900 . ? C3M H3MB 0.9900 . ? C4M H4MA 0.9900 . ? C4M H4MB 0.9900 . ? C1L C2L 1.52(3) . ? C1L H1LA 0.9900 . ? C1L H1LB 0.9900 . ? C2L C3L 1.74(4) . ? C2L H2LA 0.9900 . ? C2L H2LB 0.9900 . ? C3L C4L 1.46(4) . ? C3L H3LA 0.9900 . ? C3L H3LB 0.9900 . ? C4L H4LA 0.9900 . ? C4L H4LB 0.9900 . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C1S H1S 0.9500 . ? C2S C3S 1.3900 . ? C2S H2S 0.9500 . ? C3S C4S 1.3900 . ? C3S H3S 0.9500 . ? C4S C5S 1.3900 . ? C4S H4S 0.9500 . ? C5S C6S 1.3900 . ? C5S H5S 0.9500 . ? C6S H6S 0.9500 . ? C1P C2P 1.3900 . ? C1P C6P 1.3900 . ? C1P H1P 0.9500 . ? C2P C3P 1.3900 . ? C2P H2P 0.9500 . ? C3P C4P 1.3900 . ? C3P H3P 0.9500 . ? C4P C5P 1.3900 . ? C4P H4P 0.9500 . ? C5P C6P 1.3900 . ? C5P H5P 0.9500 . ? C6P H6P 0.9500 . ? C11S C12S 1.3900 . ? C11S C16S 1.3900 . ? C11S H11S 0.9500 . ? C12S C13S 1.3900 . ? C12S H12S 0.9500 . ? C13S C14S 1.3900 . ? C13S H13S 0.9500 . ? C14S C15S 1.3900 . ? C14S H14S 0.9500 . ? C15S C16S 1.3900 . ? C15S H15S 0.9500 . ? C16S H16S 0.9500 . ? C11P C12P 1.3900 . ? C11P C16P 1.3900 . ? C11P H11P 0.9500 . ? C12P C13P 1.3900 . ? C12P H12P 0.9500 . ? C13P C14P 1.3900 . ? C13P H13P 0.9500 . ? C14P C15P 1.3900 . ? C14P H14P 0.9500 . ? C15P C16P 1.3900 . ? C15P H15P 0.9500 . ? C16P H16P 0.9500 . ? C21S C22S 1.38(4) . ? C21S C23S 1.41(4) . ? C21S H21S 0.9500 . ? C22S C23S 1.38(4) 2_577 ? C22S H22S 0.9500 . ? C23S C22S 1.38(4) 2_577 ? C23S H23S 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 O1 Fe4 O1 179.999(1) . 2_766 ? O1 Fe4 Cl2 90.64(16) . . ? O1 Fe4 Cl2 89.36(16) 2_766 . ? O1 Fe4 Cl2 89.36(16) . 2_766 ? O1 Fe4 Cl2 90.64(16) 2_766 2_766 ? Cl2 Fe4 Cl2 180.0 . 2_766 ? O1 Fe4 Cl1 89.69(15) . 2_766 ? O1 Fe4 Cl1 90.32(15) 2_766 2_766 ? Cl2 Fe4 Cl1 96.60(6) . 2_766 ? Cl2 Fe4 Cl1 83.40(6) 2_766 2_766 ? O1 Fe4 Cl1 90.32(15) . . ? O1 Fe4 Cl1 89.68(15) 2_766 . ? Cl2 Fe4 Cl1 83.40(6) . . ? Cl2 Fe4 Cl1 96.60(6) 2_766 . ? Cl1 Fe4 Cl1 179.999(1) 2_766 . ? N2 Fe1 N3 97.9(2) . . ? N2 Fe1 Cl2 123.57(19) . . ? N3 Fe1 Cl2 135.20(19) . . ? N2 Fe1 Cl1 102.87(18) . . ? N3 Fe1 Cl1 95.81(19) . . ? Cl2 Fe1 Cl1 91.02(8) . . ? N2 Fe1 Fe2 90.42(18) . . ? N3 Fe1 Fe2 48.89(18) . . ? Cl2 Fe1 Fe2 109.30(8) . . ? Cl1 Fe1 Fe2 144.07(7) . . ? N2 Fe1 Fe3 47.44(17) . . ? N3 Fe1 Fe3 91.01(18) . . ? Cl2 Fe1 Fe3 104.33(7) . . ? Cl1 Fe1 Fe3 150.26(7) . . ? Fe2 Fe1 Fe3 53.55(4) . . ? N6 Fe2 N1 150.9(3) . . ? N6 Fe2 N3 86.1(3) . . ? N1 Fe2 N3 97.3(3) . . ? N6 Fe2 N4 110.4(3) . . ? N1 Fe2 N4 75.7(3) . . ? N3 Fe2 N4 157.7(3) . . ? N6 Fe2 Fe3 153.7(2) . . ? N1 Fe2 Fe3 52.80(18) . . ? N3 Fe2 Fe3 104.69(19) . . ? N4 Fe2 Fe3 54.14(18) . . ? N6 Fe2 Fe1 105.4(2) . . ? N1 Fe2 Fe1 100.0(2) . . ? N3 Fe2 Fe1 54.93(18) . . ? N4 Fe2 Fe1 104.82(19) . . ? Fe3 Fe2 Fe1 64.76(5) . . ? N5 Fe3 N1 153.6(3) . . ? N5 Fe3 N2 85.8(3) . . ? N1 Fe3 N2 97.3(3) . . ? N5 Fe3 N4 109.6(3) . . ? N1 Fe3 N4 77.7(3) . . ? N2 Fe3 N4 155.2(3) . . ? N5 Fe3 Fe2 151.05(19) . . ? N1 Fe3 Fe2 54.14(18) . . ? N2 Fe3 Fe2 101.06(19) . . ? N4 Fe3 Fe2 56.18(19) . . ? N5 Fe3 Fe1 103.9(2) . . ? N1 Fe3 Fe1 98.6(2) . . ? N2 Fe3 Fe1 52.35(17) . . ? N4 Fe3 Fe1 103.92(18) . . ? Fe2 Fe3 Fe1 61.69(5) . . ? Fe1 Cl1 Fe4 90.80(7) . . ? Fe1 Cl2 Fe4 94.35(8) . . ? C4L O1 C1L 111.4(10) . . ? C4L O1 C1M 97.6(12) . . ? C1L O1 C1M 32.4(9) . . ? C4L O1 C4M 30.3(9) . . ? C1L O1 C4M 104.8(12) . . ? C1M O1 C4M 108.0(14) . . ? C4L O1 Fe4 124.0(8) . . ? C1L O1 Fe4 124.5(7) . . ? C1M O1 Fe4 128.4(10) . . ? C4M O1 Fe4 123.5(10) . . ? C6 N1 C3 115.4(6) . . ? C6 N1 Fe3 113.0(5) . . ? C3 N1 Fe3 123.7(5) . . ? C6 N1 Fe2 100.5(4) . . ? C3 N1 Fe2 122.6(5) . . ? Fe3 N1 Fe2 73.1(2) . . ? C18 N2 C4 112.5(6) . . ? C18 N2 Fe3 110.6(5) . . ? C4 N2 Fe3 122.9(5) . . ? C18 N2 Fe1 115.7(5) . . ? C4 N2 Fe1 111.3(5) . . ? Fe3 N2 Fe1 80.2(2) . . ? C30 N3 C5 112.6(7) . . ? C30 N3 Fe2 110.0(6) . . ? C5 N3 Fe2 123.0(5) . . ? C30 N3 Fe1 119.9(5) . . ? C5 N3 Fe1 111.1(5) . . ? Fe2 N3 Fe1 76.2(2) . . ? C12 N4 C11 117.1(7) . . ? C12 N4 Fe3 122.8(5) . . ? C11 N4 Fe3 109.9(5) . . ? C12 N4 Fe2 129.1(5) . . ? C11 N4 Fe2 98.3(5) . . ? Fe3 N4 Fe2 69.7(2) . . ? C23 N5 C24 116.3(7) . . ? C23 N5 Fe3 115.1(5) . . ? C24 N5 Fe3 128.5(5) . . ? C36A N6 C35 117.8(15) . . ? C36A N6 C36 5(2) . . ? C35 N6 C36 122.4(14) . . ? C36A N6 Fe2 129.3(15) . . ? C35 N6 Fe2 112.8(6) . . ? C36 N6 Fe2 124.8(13) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C4 C2 C5 112.2(7) . . ? C4 C2 C3 113.2(7) . . ? C5 C2 C3 111.9(7) . . ? C4 C2 C1 106.6(7) . . ? C5 C2 C1 106.3(6) . . ? C3 C2 C1 106.1(6) . . ? N1 C3 C2 113.4(6) . . ? N1 C3 H3A 108.9 . . ? C2 C3 H3A 108.9 . . ? N1 C3 H3B 108.9 . . ? C2 C3 H3B 108.9 . . ? H3A C3 H3B 107.7 . . ? N2 C4 C2 117.7(7) . . ? N2 C4 H4A 107.9 . . ? C2 C4 H4A 107.9 . . ? N2 C4 H4B 107.9 . . ? C2 C4 H4B 107.9 . . ? H4A C4 H4B 107.2 . . ? N3 C5 C2 118.2(7) . . ? N3 C5 H5A 107.8 . . ? C2 C5 H5A 107.8 . . ? N3 C5 H5B 107.8 . . ? C2 C5 H5B 107.8 . . ? H5A C5 H5B 107.1 . . ? C7 C6 N1 128.8(7) . . ? C7 C6 C11 120.5(8) . . ? N1 C6 C11 110.4(7) . . ? C6 C7 C8 119.2(8) . . ? C6 C7 H7 120.4 . . ? C8 C7 H7 120.4 . . ? C9 C8 C7 120.7(8) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C10 C9 C8 120.7(8) . . ? C10 C9 H9 119.7 . . ? C8 C9 H9 119.7 . . ? C11 C10 C9 120.2(8) . . ? C11 C10 H10 119.9 . . ? C9 C10 H10 119.9 . . ? C10 C11 C6 118.7(7) . . ? C10 C11 N4 130.1(7) . . ? C6 C11 N4 110.4(7) . . ? C13 C12 C17 121.1(8) . . ? C13 C12 N4 117.2(8) . . ? C17 C12 N4 121.6(7) . . ? C12 C13 C14 118.8(8) . . ? C12 C13 H13 120.6 . . ? C14 C13 H13 120.6 . . ? C15 C14 C13 121.4(8) . . ? C15 C14 H14 119.3 . . ? C13 C14 H14 119.3 . . ? C14 C15 C16 118.6(8) . . ? C14 C15 H15 120.7 . . ? C16 C15 H15 120.7 . . ? C15 C16 C17 121.4(9) . . ? C15 C16 H16 119.3 . . ? C17 C16 H16 119.3 . . ? C16 C17 C12 118.7(8) . . ? C16 C17 H17 120.6 . . ? C12 C17 H17 120.6 . . ? C19 C18 N2 124.7(8) . . ? C19 C18 C23 120.7(8) . . ? N2 C18 C23 114.4(8) . . ? C18 C19 C20 119.6(8) . . ? C18 C19 H19 120.2 . . ? C20 C19 H19 120.2 . . ? C21 C20 C19 119.9(8) . . ? C21 C20 H20 120.1 . . ? C19 C20 H20 120.1 . . ? C22 C21 C20 121.4(8) . . ? C22 C21 H21 119.3 . . ? C20 C21 H21 119.3 . . ? C21 C22 C23 120.3(8) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? N5 C23 C22 127.6(8) . . ? N5 C23 C18 114.0(7) . . ? C22 C23 C18 118.1(8) . . ? C25 C24 C29 118.4(8) . . ? C25 C24 N5 121.7(8) . . ? C29 C24 N5 119.9(7) . . ? C24 C25 C26 121.1(8) . . ? C24 C25 H25 119.5 . . ? C26 C25 H25 119.5 . . ? C27 C26 C25 119.5(8) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C26 C27 C28 121.0(9) . . ? C26 C27 H27 119.5 . . ? C28 C27 H27 119.5 . . ? C27 C28 C29 119.8(8) . . ? C27 C28 H28 120.1 . . ? C29 C28 H28 120.1 . . ? C24 C29 C28 120.2(8) . . ? C24 C29 H29 119.9 . . ? C28 C29 H29 119.9 . . ? C35 C30 C31 120.5(8) . . ? C35 C30 N3 114.9(8) . . ? C31 C30 N3 124.5(9) . . ? C32 C31 C30 120.2(9) . . ? C32 C31 H31 119.9 . . ? C30 C31 H31 119.9 . . ? C31 C32 C33 119.8(9) . . ? C31 C32 H32 120.1 . . ? C33 C32 H32 120.1 . . ? C34 C33 C32 120.2(9) . . ? C34 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C33 C34 C35 119.4(9) . . ? C33 C34 H34 120.3 . . ? C35 C34 H34 120.3 . . ? C30 C35 N6 115.7(7) . . ? C30 C35 C34 119.9(9) . . ? N6 C35 C34 123.8(9) . . ? C37 C36 C41 120.0 . . ? C37 C36 N6 124.3(17) . . ? C41 C36 N6 115.7(17) . . ? C38 C37 C36 120.0 . . ? C38 C37 H37 120.0 . . ? C36 C37 H37 120.0 . . ? C37 C38 C39 120.0 . . ? C37 C38 H38 120.0 . . ? C39 C38 H38 120.0 . . ? C38 C39 C40 120.0 . . ? C38 C39 H39 120.0 . . ? C40 C39 H39 120.0 . . ? C41 C40 C39 120.0 . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C40 C41 C36 120.0 . . ? C40 C41 H41 120.0 . . ? C36 C41 H41 120.0 . . ? N6 C36A C37A 121.1(19) . . ? N6 C36A C41A 118.5(19) . . ? C37A C36A C41A 120.0 . . ? C36A C37A C38A 120.0 . . ? C36A C37A H37A 120.0 . . ? C38A C37A H37A 120.0 . . ? C39A C38A C37A 120.0 . . ? C39A C38A H38A 120.0 . . ? C37A C38A H38A 120.0 . . ? C40A C39A C38A 120.0 . . ? C40A C39A H39A 120.0 . . ? C38A C39A H39A 120.0 . . ? C39A C40A C41A 120.0 . . ? C39A C40A H40A 120.0 . . ? C41A C40A H40A 120.0 . . ? C40A C41A C36A 120.0 . . ? C40A C41A H41A 120.0 . . ? C36A C41A H41A 120.0 . . ? O1 C1M C2M 106(2) . . ? O1 C1M H1MA 110.6 . . ? C2M C1M H1MA 110.6 . . ? O1 C1M H1MB 110.6 . . ? C2M C1M H1MB 110.6 . . ? H1MA C1M H1MB 108.7 . . ? C3M C2M C1M 102(4) . . ? C3M C2M H2MA 111.3 . . ? C1M C2M H2MA 111.3 . . ? C3M C2M H2MB 111.3 . . ? C1M C2M H2MB 111.3 . . ? H2MA C2M H2MB 109.2 . . ? C2M C3M C4M 111(5) . . ? C2M C3M H3MA 109.4 . . ? C4M C3M H3MA 109.4 . . ? C2M C3M H3MB 109.4 . . ? C4M C3M H3MB 109.4 . . ? H3MA C3M H3MB 108.0 . . ? O1 C4M C3M 97(3) . . ? O1 C4M H4MA 112.3 . . ? C3M C4M H4MA 112.3 . . ? O1 C4M H4MB 112.3 . . ? C3M C4M H4MB 112.3 . . ? H4MA C4M H4MB 109.9 . . ? O1 C1L C2L 106.0(15) . . ? O1 C1L H1LA 110.5 . . ? C2L C1L H1LA 110.5 . . ? O1 C1L H1LB 110.5 . . ? C2L C1L H1LB 110.5 . . ? H1LA C1L H1LB 108.7 . . ? C1L C2L C3L 99(2) . . ? C1L C2L H2LA 111.9 . . ? C3L C2L H2LA 111.9 . . ? C1L C2L H2LB 111.9 . . ? C3L C2L H2LB 111.9 . . ? H2LA C2L H2LB 109.6 . . ? C4L C3L C2L 97(2) . . ? C4L C3L H3LA 112.3 . . ? C2L C3L H3LA 112.3 . . ? C4L C3L H3LB 112.3 . . ? C2L C3L H3LB 112.3 . . ? H3LA C3L H3LB 109.9 . . ? O1 C4L C3L 112.2(18) . . ? O1 C4L H4LA 109.2 . . ? C3L C4L H4LA 109.2 . . ? O1 C4L H4LB 109.2 . . ? C3L C4L H4LB 109.2 . . ? H4LA C4L H4LB 107.9 . . ? C2S C1S C6S 120.0 . . ? C2S C1S H1S 120.0 . . ? C6S C1S H1S 120.0 . . ? C3S C2S C1S 120.0 . . ? C3S C2S H2S 120.0 . . ? C1S C2S H2S 120.0 . . ? C2S C3S C4S 120.0 . . ? C2S C3S H3S 120.0 . . ? C4S C3S H3S 120.0 . . ? C5S C4S C3S 120.0 . . ? C5S C4S H4S 120.0 . . ? C3S C4S H4S 120.0 . . ? C4S C5S C6S 120.0 . . ? C4S C5S H5S 120.0 . . ? C6S C5S H5S 120.0 . . ? C5S C6S C1S 120.0 . . ? C5S C6S H6S 120.0 . . ? C1S C6S H6S 120.0 . . ? C2P C1P C6P 120.0 . . ? C2P C1P H1P 120.0 . . ? C6P C1P H1P 120.0 . . ? C1P C2P C3P 120.0 . . ? C1P C2P H2P 120.0 . . ? C3P C2P H2P 120.0 . . ? C4P C3P C2P 120.0 . . ? C4P C3P H3P 120.0 . . ? C2P C3P H3P 120.0 . . ? C3P C4P C5P 120.0 . . ? C3P C4P H4P 120.0 . . ? C5P C4P H4P 120.0 . . ? C4P C5P C6P 120.0 . . ? C4P C5P H5P 120.0 . . ? C6P C5P H5P 120.0 . . ? C5P C6P C1P 120.0 . . ? C5P C6P H6P 120.0 . . ? C1P C6P H6P 120.0 . . ? C12S C11S C16S 120.0 . . ? C12S C11S H11S 120.0 . . ? C16S C11S H11S 120.0 . . ? C13S C12S C11S 120.0 . . ? C13S C12S H12S 120.0 . . ? C11S C12S H12S 120.0 . . ? C12S C13S C14S 120.0 . . ? C12S C13S H13S 120.0 . . ? C14S C13S H13S 120.0 . . ? C15S C14S C13S 120.0 . . ? C15S C14S H14S 120.0 . . ? C13S C14S H14S 120.0 . . ? C14S C15S C16S 120.0 . . ? C14S C15S H15S 120.0 . . ? C16S C15S H15S 120.0 . . ? C15S C16S C11S 120.0 . . ? C15S C16S H16S 120.0 . . ? C11S C16S H16S 120.0 . . ? C12P C11P C16P 120.0 . . ? C12P C11P H11P 120.0 . . ? C16P C11P H11P 120.0 . . ? C13P C12P C11P 120.0 . . ? C13P C12P H12P 120.0 . . ? C11P C12P H12P 120.0 . . ? C14P C13P C12P 120.0 . . ? C14P C13P H13P 120.0 . . ? C12P C13P H13P 120.0 . . ? C13P C14P C15P 120.0 . . ? C13P C14P H14P 120.0 . . ? C15P C14P H14P 120.0 . . ? C16P C15P C14P 120.0 . . ? C16P C15P H15P 120.0 . . ? C14P C15P H15P 120.0 . . ? C15P C16P C11P 120.0 . . ? C15P C16P H16P 120.0 . . ? C11P C16P H16P 120.0 . . ? C22S C21S C23S 112(3) . . ? C22S C21S H21S 123.9 . . ? C23S C21S H21S 123.9 . . ? C21S C22S C23S 124(3) . 2_577 ? C21S C22S H22S 118.2 . . ? C23S C22S H22S 118.2 2_577 . ? C22S C23S C21S 124(3) 2_577 . ? C22S C23S H23S 117.9 2_577 . ? C21S C23S H23S 117.9 . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.13 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.665 _refine_diff_density_min -0.420 _refine_diff_density_rms 0.097 #=============the end of compound Fe6CoL2Cl4thf2=================== #============compound Fe2CoLClacn================================ data_Fe2CoLClacn _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C92 H87 Cl2 Co2 Fe4 N17' _chemical_formula_weight 1842.95 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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.740(3) _cell_length_b 18.127(3) _cell_length_c 19.225(4) _cell_angle_alpha 72.228(4) _cell_angle_beta 86.533(4) _cell_angle_gamma 76.061(3) _cell_volume 4102.9(14) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 10759 _cell_measurement_theta_min 2.1905 _cell_measurement_theta_max 27.411 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.492 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1900 _exptl_absorpt_coefficient_mu 1.208 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8210 _exptl_absorpt_correction_T_max 0.8991 _exptl_absorpt_process_details 'SADABS (Bruker AXS, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 68869 _diffrn_reflns_av_R_equivalents 0.0578 _diffrn_reflns_av_sigmaI/netI 0.0668 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 27.59 _reflns_number_total 18902 _reflns_number_gt 11549 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'XP' _computing_publication_material 'XCIF' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; #start Validation Reply Form _vrf_PLAT112_Fe2CoLClacn ; PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem... B RESPONSE: Careful inspection of the reflection data confirms that the space group is correct. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+1.3357P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18902 _refine_ls_number_parameters 1061 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0928 _refine_ls_R_factor_gt 0.0413 _refine_ls_wR_factor_ref 0.1009 _refine_ls_wR_factor_gt 0.0843 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C3S C 0.4944(3) 0.9059(2) 0.10130(19) 0.0264(8) Uani 1 1 d . . . C4S C 0.5879(3) 0.8910(2) 0.05487(19) 0.0321(8) Uani 1 1 d . . . H4SA H 0.5879 0.9394 0.0143 0.048 Uiso 1 1 calc R . . H4SB H 0.5835 0.8477 0.0354 0.048 Uiso 1 1 calc R . . H4SC H 0.6547 0.8758 0.0838 0.048 Uiso 1 1 calc R . . N2S N 0.4216(2) 0.91605(18) 0.13715(16) 0.0334(7) Uani 1 1 d . . . C5S C 0.9827(3) 0.0749(3) 0.3798(3) 0.0574(13) Uani 1 1 d . . . N3S N 1.0593(4) 0.0765(3) 0.4043(4) 0.114(2) Uani 1 1 d . . . C6S C 0.8869(3) 0.0736(3) 0.3460(3) 0.0619(14) Uani 1 1 d . . . H6SA H 0.8697 0.1194 0.3020 0.093 Uiso 1 1 calc R . . H6SB H 0.8268 0.0761 0.3801 0.093 Uiso 1 1 calc R . . H6SC H 0.8983 0.0242 0.3327 0.093 Uiso 1 1 calc R . . C1S C 0.6726(3) 0.0497(2) 0.1148(2) 0.0296(8) Uani 1 1 d . . . C2S C 0.7026(3) 0.0335(2) 0.1911(2) 0.0420(10) Uani 1 1 d . . . H2SA H 0.7625 0.0579 0.1934 0.063 Uiso 1 1 calc R . . H2SB H 0.7249 -0.0242 0.2142 0.063 Uiso 1 1 calc R . . H2SC H 0.6403 0.0560 0.2169 0.063 Uiso 1 1 calc R . . N1S N 0.6489(2) 0.06324(18) 0.05481(18) 0.0354(7) Uani 1 1 d . . . C1B C 0.4140(2) 0.72259(19) 0.08906(17) 0.0202(7) Uani 1 1 d . . . H1BA H 0.4601 0.6950 0.1327 0.030 Uiso 1 1 calc R . . H1BB H 0.4216 0.7777 0.0698 0.030 Uiso 1 1 calc R . . H1BC H 0.4360 0.6953 0.0519 0.030 Uiso 1 1 calc R . . C2B C 0.2948(2) 0.72237(18) 0.10916(17) 0.0174(7) Uani 1 1 d . . . C3B C 0.2880(2) 0.63527(17) 0.13380(17) 0.0160(7) Uani 1 1 d . B . H3BA H 0.3118 0.6121 0.0934 0.019 Uiso 1 1 calc R . . H3BB H 0.3386 0.6057 0.1756 0.019 Uiso 1 1 calc R . . C4B C 0.2676(2) 0.76081(18) 0.17015(16) 0.0169(7) Uani 1 1 d . B . H4BA H 0.3203 0.7313 0.2107 0.020 Uiso 1 1 calc R . . H4BB H 0.2777 0.8159 0.1517 0.020 Uiso 1 1 calc R . . C5B C 0.2303(2) 0.77039(18) 0.03810(16) 0.0167(7) Uani 1 1 d . B . H5BA H 0.2379 0.8260 0.0253 0.020 Uiso 1 1 calc R . . H5BB H 0.2641 0.7485 -0.0014 0.020 Uiso 1 1 calc R . . C6B C 0.1660(2) 0.54526(17) 0.16805(15) 0.0140(6) Uani 1 1 d . B . C7B C 0.2417(2) 0.47951(17) 0.16071(16) 0.0160(7) Uani 1 1 d . . . H7B H 0.3153 0.4815 0.1519 0.019 Uiso 1 1 calc R . . C8B C 0.2081(2) 0.41004(19) 0.16647(16) 0.0198(7) Uani 1 1 d . . . H8B H 0.2593 0.3643 0.1615 0.024 Uiso 1 1 calc R . . C9B C 0.1013(2) 0.40725(18) 0.17934(16) 0.0183(7) Uani 1 1 d . . . H9B H 0.0793 0.3600 0.1818 0.022 Uiso 1 1 calc R . . C10B C 0.0251(2) 0.47307(18) 0.18880(16) 0.0168(7) Uani 1 1 d . . . H10B H -0.0483 0.4706 0.1981 0.020 Uiso 1 1 calc R . . C11B C 0.0577(2) 0.54190(17) 0.18443(15) 0.0132(6) Uani 1 1 d . B . C12B C -0.1191(2) 0.62225(18) 0.20495(16) 0.0150(6) Uani 1 1 d . B . C13B C -0.1985(2) 0.68549(18) 0.16538(17) 0.0177(7) Uani 1 1 d . . . H13B H -0.1793 0.7254 0.1252 0.021 Uiso 1 1 calc R . . C14B C -0.3063(2) 0.69051(19) 0.18452(17) 0.0213(7) Uani 1 1 d . . . H14B H -0.3605 0.7337 0.1568 0.026 Uiso 1 1 calc R . . C15B C -0.3356(2) 0.63377(19) 0.24310(17) 0.0212(7) Uani 1 1 d . . . H15B H -0.4096 0.6375 0.2556 0.025 Uiso 1 1 calc R . . C16B C -0.2562(2) 0.57097(18) 0.28382(17) 0.0180(7) Uani 1 1 d . . . H16B H -0.2758 0.5316 0.3244 0.022 Uiso 1 1 calc R . . C17B C -0.1485(2) 0.56582(18) 0.26526(16) 0.0179(7) Uani 1 1 d . . . H17B H -0.0942 0.5235 0.2939 0.022 Uiso 1 1 calc R . . C18B C 0.1330(2) 0.80212(18) 0.25500(16) 0.0166(7) Uani 1 1 d . B . C19B C 0.1795(2) 0.86056(19) 0.26387(17) 0.0216(7) Uani 1 1 d . . . H19B H 0.2369 0.8760 0.2333 0.026 Uiso 1 1 calc R . . C20B C 0.1417(3) 0.8961(2) 0.31764(18) 0.0256(8) Uani 1 1 d . . . H20B H 0.1725 0.9367 0.3234 0.031 Uiso 1 1 calc R . . C21B C 0.0590(3) 0.87303(19) 0.36334(18) 0.0257(8) Uani 1 1 d . . . H21B H 0.0336 0.8981 0.3999 0.031 Uiso 1 1 calc R . . C22B C 0.0132(2) 0.81362(19) 0.35593(17) 0.0213(7) Uani 1 1 d . . . H22B H -0.0439 0.7985 0.3870 0.026 Uiso 1 1 calc R . . C23B C 0.0514(2) 0.77602(18) 0.30258(16) 0.0166(7) Uani 1 1 d . B . C24B C -0.0643(2) 0.68537(18) 0.33795(16) 0.0161(6) Uani 1 1 d . B . C25B C -0.1722(2) 0.72606(19) 0.32339(17) 0.0210(7) Uani 1 1 d . . . H25B H -0.1908 0.7718 0.2820 0.025 Uiso 1 1 calc R . . C26B C -0.2521(3) 0.6998(2) 0.36929(18) 0.0258(8) Uani 1 1 d . . . H26B H -0.3256 0.7274 0.3591 0.031 Uiso 1 1 calc R . . C27B C -0.2258(3) 0.6334(2) 0.43021(18) 0.0256(8) Uani 1 1 d . . . H27B H -0.2811 0.6156 0.4616 0.031 Uiso 1 1 calc R . . C28B C -0.1187(3) 0.5933(2) 0.44498(17) 0.0243(8) Uani 1 1 d . . . H28B H -0.1002 0.5479 0.4867 0.029 Uiso 1 1 calc R . . C29B C -0.0385(2) 0.61938(18) 0.39905(17) 0.0196(7) Uani 1 1 d . . . H29B H 0.0349 0.5917 0.4095 0.023 Uiso 1 1 calc R . . C30B C 0.0634(2) 0.80766(17) -0.03176(16) 0.0147(6) Uani 1 1 d . B . C31B C 0.0865(2) 0.87362(19) -0.08348(16) 0.0192(7) Uani 1 1 d . . . H31B H 0.1376 0.8992 -0.0727 0.023 Uiso 1 1 calc R . . C32B C 0.0343(2) 0.9023(2) -0.15164(17) 0.0234(7) Uani 1 1 d . . . H32B H 0.0480 0.9486 -0.1868 0.028 Uiso 1 1 calc R . . C33B C -0.0375(2) 0.8632(2) -0.16783(17) 0.0228(7) Uani 1 1 d . . . H33B H -0.0701 0.8816 -0.2151 0.027 Uiso 1 1 calc R . . C34B C -0.0626(2) 0.79773(19) -0.11616(17) 0.0210(7) Uani 1 1 d . . . H34B H -0.1128 0.7720 -0.1279 0.025 Uiso 1 1 calc R . . C35B C -0.0136(2) 0.76950(18) -0.04637(16) 0.0158(6) Uani 1 1 d . B . C36B C -0.1118(2) 0.66627(18) 0.00710(16) 0.0157(7) Uani 1 1 d . B . C37B C -0.2192(2) 0.70776(19) -0.01168(16) 0.0205(7) Uani 1 1 d . . . H37B H -0.2371 0.7643 -0.0285 0.025 Uiso 1 1 calc R . . C38B C -0.2993(3) 0.6665(2) -0.00581(18) 0.0283(8) Uani 1 1 d . . . H38B H -0.3719 0.6950 -0.0184 0.034 Uiso 1 1 calc R . . C39B C -0.2742(3) 0.5841(2) 0.01835(18) 0.0294(9) Uani 1 1 d . . . H39B H -0.3299 0.5561 0.0237 0.035 Uiso 1 1 calc R . . C40B C -0.1678(3) 0.5424(2) 0.03466(17) 0.0254(8) Uani 1 1 d . . . H40B H -0.1500 0.4858 0.0500 0.030 Uiso 1 1 calc R . . C41B C -0.0876(2) 0.58360(18) 0.02841(16) 0.0201(7) Uani 1 1 d . . . H41B H -0.0147 0.5548 0.0389 0.024 Uiso 1 1 calc R . . C42B C 0.1348(2) 0.97353(19) 0.06786(17) 0.0195(7) Uani 1 1 d . B . C43B C 0.1907(2) 1.03709(19) 0.05090(18) 0.0243(8) Uani 1 1 d . . . H43D H 0.1978 1.0575 -0.0022 0.036 Uiso 1 1 calc R . . H43E H 0.2628 1.0168 0.0739 0.036 Uiso 1 1 calc R . . H43F H 0.1496 1.0801 0.0695 0.036 Uiso 1 1 calc R . . N1B N 0.17983(18) 0.62416(14) 0.15548(13) 0.0150(5) Uani 1 1 d . . . N2B N 0.15749(18) 0.76391(14) 0.19985(13) 0.0162(6) Uani 1 1 d . . . N3B N 0.11294(18) 0.77196(15) 0.03876(13) 0.0148(5) Uani 1 1 d . . . N4B N -0.00835(18) 0.61766(14) 0.18483(13) 0.0148(5) Uani 1 1 d . . . N5B N 0.01986(19) 0.71237(14) 0.29152(13) 0.0160(5) Uani 1 1 d . . . N6B N -0.02877(18) 0.70483(14) 0.01061(13) 0.0147(5) Uani 1 1 d . . . N7B N 0.0930(2) 0.92205(16) 0.08139(15) 0.0239(6) Uani 1 1 d . . . Cl1B Cl -0.13684(6) 0.87297(5) 0.13760(4) 0.02413(18) Uani 1 1 d . . . C1A C 0.0689(2) 0.27348(19) 0.42270(18) 0.0209(7) Uani 1 1 d . . . H1AA H 0.0499 0.2979 0.4621 0.031 Uiso 1 1 calc R . . H1AB H 0.0589 0.2189 0.4391 0.031 Uiso 1 1 calc R . . H1AC H 0.0221 0.3046 0.3800 0.031 Uiso 1 1 calc R . . C2A C 0.1881(2) 0.27196(18) 0.40187(17) 0.0175(7) Uani 1 1 d . . . C3A C 0.1968(2) 0.35834(18) 0.37484(17) 0.0170(7) Uani 1 1 d . A . H3AA H 0.1462 0.3872 0.3330 0.020 Uiso 1 1 calc R . . H3AB H 0.1738 0.3831 0.4143 0.020 Uiso 1 1 calc R . . C4A C 0.2536(2) 0.22430(18) 0.47255(16) 0.0165(7) Uani 1 1 d . A . H4AA H 0.2227 0.2479 0.5116 0.020 Uiso 1 1 calc R . . H4AB H 0.2434 0.1692 0.4870 0.020 Uiso 1 1 calc R . . C5A C 0.2123(2) 0.23217(19) 0.34122(16) 0.0176(7) Uani 1 1 d . A . H5AA H 0.2020 0.1772 0.3608 0.021 Uiso 1 1 calc R . . H5AB H 0.1586 0.2614 0.3012 0.021 Uiso 1 1 calc R . . C6A C 0.3215(2) 0.44621(18) 0.33824(16) 0.0155(7) Uani 1 1 d . A . C7A C 0.2477(2) 0.51294(18) 0.34479(16) 0.0175(7) Uani 1 1 d . . . H7A H 0.1739 0.5118 0.3540 0.021 Uiso 1 1 calc R . . C8A C 0.2824(2) 0.58222(18) 0.33782(16) 0.0192(7) Uani 1 1 d . . . H8A H 0.2321 0.6287 0.3420 0.023 Uiso 1 1 calc R . . C9A C 0.3902(2) 0.58310(18) 0.32475(16) 0.0186(7) Uani 1 1 d . . . H9A H 0.4139 0.6298 0.3219 0.022 Uiso 1 1 calc R . . C10A C 0.4644(2) 0.51672(17) 0.31569(16) 0.0162(7) Uani 1 1 d . . . H10A H 0.5379 0.5184 0.3058 0.019 Uiso 1 1 calc R . . C11A C 0.4305(2) 0.44812(17) 0.32124(15) 0.0136(6) Uani 1 1 d . A . C12A C 0.6055(2) 0.36442(18) 0.30162(16) 0.0150(6) Uani 1 1 d . A . C13A C 0.6826(2) 0.30009(18) 0.34226(16) 0.0167(7) Uani 1 1 d . . . H13A H 0.6610 0.2608 0.3820 0.020 Uiso 1 1 calc R . . C14A C 0.7920(2) 0.2927(2) 0.32506(18) 0.0214(7) Uani 1 1 d . . . H14A H 0.8447 0.2491 0.3537 0.026 Uiso 1 1 calc R . . C15A C 0.8237(2) 0.34881(19) 0.26648(18) 0.0218(7) Uani 1 1 d . . . H15A H 0.8982 0.3441 0.2550 0.026 Uiso 1 1 calc R . . C16A C 0.7469(2) 0.41161(19) 0.22474(17) 0.0199(7) Uani 1 1 d . . . H16A H 0.7687 0.4497 0.1840 0.024 Uiso 1 1 calc R . . C17A C 0.6380(2) 0.41985(18) 0.24151(16) 0.0174(7) Uani 1 1 d . . . H17A H 0.5857 0.4631 0.2121 0.021 Uiso 1 1 calc R . . C18A C 0.4245(2) 0.18437(18) 0.53994(16) 0.0176(7) Uani 1 1 d . A . C19A C 0.4028(3) 0.1187(2) 0.59289(18) 0.0253(8) Uani 1 1 d . . . H19A H 0.3506 0.0931 0.5837 0.030 Uiso 1 1 calc R . . C20A C 0.4575(3) 0.0905(2) 0.65955(19) 0.0319(9) Uani 1 1 d . . . H20A H 0.4451 0.0441 0.6952 0.038 Uiso 1 1 calc R . . C21A C 0.5305(3) 0.1301(2) 0.67432(18) 0.0292(8) Uani 1 1 d . . . H21A H 0.5646 0.1122 0.7211 0.035 Uiso 1 1 calc R . . C22A C 0.5538(2) 0.19496(19) 0.62175(17) 0.0211(7) Uani 1 1 d . . . H22A H 0.6040 0.2214 0.6323 0.025 Uiso 1 1 calc R . . C23A C 0.5034(2) 0.22213(18) 0.55244(16) 0.0161(6) Uani 1 1 d . A . C24A C 0.6004(2) 0.32515(18) 0.49687(16) 0.0162(7) Uani 1 1 d . A . C25A C 0.7084(2) 0.28436(19) 0.51488(17) 0.0206(7) Uani 1 1 d . . . H25A H 0.7268 0.2278 0.5314 0.025 Uiso 1 1 calc R . . C26A C 0.7881(2) 0.3257(2) 0.50877(17) 0.0238(8) Uani 1 1 d . . . H26A H 0.8607 0.2973 0.5216 0.029 Uiso 1 1 calc R . . C27A C 0.7630(3) 0.4081(2) 0.48406(17) 0.0264(8) Uani 1 1 d . . . H27A H 0.8186 0.4363 0.4781 0.032 Uiso 1 1 calc R . . C28A C 0.6568(3) 0.4492(2) 0.46809(17) 0.0249(8) Uani 1 1 d . . . H28A H 0.6389 0.5058 0.4523 0.030 Uiso 1 1 calc R . . C29A C 0.5759(2) 0.40806(19) 0.47492(16) 0.0196(7) Uani 1 1 d . . . H29A H 0.5029 0.4369 0.4645 0.024 Uiso 1 1 calc R . . C30A C 0.3433(2) 0.18969(18) 0.25538(16) 0.0159(6) Uani 1 1 d . A . C31A C 0.2961(2) 0.13004(18) 0.24943(17) 0.0197(7) Uani 1 1 d . . . H31A H 0.2400 0.1150 0.2815 0.024 Uiso 1 1 calc R . . C32A C 0.3317(2) 0.09288(19) 0.19651(17) 0.0218(7) Uani 1 1 d . . . H32A H 0.3011 0.0512 0.1932 0.026 Uiso 1 1 calc R . . C33A C 0.4116(2) 0.11594(19) 0.14816(17) 0.0213(7) Uani 1 1 d . . . H33A H 0.4352 0.0900 0.1120 0.026 Uiso 1 1 calc R . . C34A C 0.4571(2) 0.17660(18) 0.15248(17) 0.0190(7) Uani 1 1 d . . . H34A H 0.5113 0.1924 0.1189 0.023 Uiso 1 1 calc R . . C35A C 0.4235(2) 0.21467(18) 0.20606(16) 0.0158(6) Uani 1 1 d . A . C36A C 0.5441(2) 0.30253(18) 0.16909(16) 0.0173(7) Uani 1 1 d . A . C37A C 0.6507(2) 0.25990(19) 0.18404(17) 0.0189(7) Uani 1 1 d . . . H37A H 0.6673 0.2137 0.2252 0.023 Uiso 1 1 calc R . . C38A C 0.7330(2) 0.28452(19) 0.13915(17) 0.0222(7) Uani 1 1 d . . . H38A H 0.8058 0.2553 0.1498 0.027 Uiso 1 1 calc R . . C39A C 0.7091(3) 0.3519(2) 0.07857(17) 0.0237(8) Uani 1 1 d . . . H39A H 0.7654 0.3692 0.0480 0.028 Uiso 1 1 calc R . . C40A C 0.6028(3) 0.39355(19) 0.06316(18) 0.0238(7) Uani 1 1 d . . . H40A H 0.5858 0.4390 0.0213 0.029 Uiso 1 1 calc R . . C41A C 0.5207(2) 0.36924(18) 0.10850(16) 0.0176(7) Uani 1 1 d . . . H41A H 0.4479 0.3986 0.0979 0.021 Uiso 1 1 calc R . . C42A C 0.3443(2) 0.01557(19) 0.44174(17) 0.0206(7) Uani 1 1 d . A . C43A C 0.2963(3) -0.05254(19) 0.45529(19) 0.0300(8) Uani 1 1 d . . . H43A H 0.3200 -0.0794 0.4179 0.045 Uiso 1 1 calc R . . H43B H 0.2173 -0.0344 0.4535 0.045 Uiso 1 1 calc R . . H43C H 0.3194 -0.0898 0.5036 0.045 Uiso 1 1 calc R . . N1A N 0.30528(18) 0.36820(14) 0.35225(13) 0.0143(5) Uani 1 1 d . . . N2A N 0.37207(18) 0.22005(15) 0.46981(13) 0.0157(6) Uani 1 1 d . . . N3A N 0.32160(18) 0.22844(15) 0.31013(13) 0.0154(5) Uani 1 1 d . . . N4A N 0.49390(18) 0.37155(14) 0.32128(13) 0.0144(5) Uani 1 1 d . . . N5A N 0.51707(18) 0.28657(15) 0.49457(13) 0.0155(5) Uani 1 1 d . . . N6A N 0.45875(19) 0.27797(15) 0.21553(13) 0.0160(6) Uani 1 1 d . . . N7A N 0.3806(2) 0.06938(16) 0.42981(15) 0.0236(6) Uani 1 1 d . . . Cl1A Cl 0.60962(6) 0.10914(5) 0.36517(4) 0.02375(18) Uani 1 1 d . . . Fe1A Fe 0.44418(3) 0.17293(3) 0.38873(2) 0.01655(10) Uani 1 1 d . A . Fe2A Fe 0.39977(3) 0.30996(2) 0.29509(2) 0.01313(10) Uani 0.50 1 d P A 1 Co2A Co 0.39977(3) 0.30996(2) 0.29509(2) 0.01313(10) Uani 0.50 1 d P A 2 Fe3A Fe 0.43310(3) 0.30552(2) 0.41238(2) 0.01337(10) Uani 0.50 1 d P A 1 Co3A Co 0.43310(3) 0.30552(2) 0.41238(2) 0.01337(10) Uani 0.50 1 d P A 2 Fe1B Fe 0.03513(3) 0.81651(3) 0.12026(2) 0.01547(10) Uani 1 1 d . B . Fe2B Fe 0.05307(3) 0.68527(2) 0.09443(2) 0.01306(10) Uani 0.50 1 d P B 1 Co2B Co 0.05307(3) 0.68527(2) 0.09443(2) 0.01306(10) Uani 0.50 1 d P B 2 Fe3B Fe 0.08263(3) 0.68046(2) 0.21274(2) 0.01291(10) Uani 0.50 1 d P B 1 Co3B Co 0.08263(3) 0.68046(2) 0.21274(2) 0.01291(10) Uani 0.50 1 d P B 2 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 C3S 0.0295(19) 0.0245(19) 0.0249(19) -0.0039(15) -0.0095(16) -0.0080(16) C4S 0.0274(19) 0.034(2) 0.034(2) -0.0055(17) 0.0008(16) -0.0112(17) N2S 0.0363(18) 0.0355(19) 0.0292(18) -0.0105(15) -0.0030(15) -0.0081(15) C5S 0.034(2) 0.034(2) 0.104(4) -0.024(3) -0.015(3) 0.000(2) N3S 0.068(3) 0.043(3) 0.236(7) -0.053(4) -0.072(4) 0.008(2) C6S 0.031(2) 0.075(4) 0.085(4) -0.038(3) -0.009(2) -0.002(2) C1S 0.0207(17) 0.0244(19) 0.043(2) -0.0116(18) 0.0080(17) -0.0047(15) C2S 0.033(2) 0.055(3) 0.036(2) -0.014(2) 0.0076(18) -0.008(2) N1S 0.0305(17) 0.0377(19) 0.040(2) -0.0157(16) 0.0039(15) -0.0075(15) C1B 0.0144(15) 0.0251(18) 0.0224(18) -0.0083(15) 0.0013(13) -0.0056(14) C2B 0.0122(14) 0.0220(17) 0.0205(17) -0.0082(14) -0.0003(13) -0.0060(14) C3B 0.0104(14) 0.0200(17) 0.0199(17) -0.0098(14) 0.0000(12) -0.0028(13) C4B 0.0139(15) 0.0173(16) 0.0210(17) -0.0069(14) -0.0030(13) -0.0043(13) C5B 0.0120(14) 0.0198(17) 0.0198(17) -0.0091(14) 0.0011(13) -0.0027(13) C6B 0.0126(14) 0.0167(16) 0.0130(16) -0.0059(13) -0.0026(12) -0.0012(13) C7B 0.0126(14) 0.0179(16) 0.0147(16) -0.0031(13) -0.0038(12) 0.0003(13) C8B 0.0206(16) 0.0175(17) 0.0194(17) -0.0068(14) -0.0041(13) 0.0018(14) C9B 0.0221(16) 0.0166(16) 0.0172(17) -0.0069(13) -0.0018(13) -0.0035(14) C10B 0.0141(15) 0.0197(17) 0.0159(16) -0.0039(13) -0.0041(12) -0.0034(14) C11B 0.0119(14) 0.0170(16) 0.0084(15) -0.0042(12) -0.0035(12) 0.0023(13) C12B 0.0090(13) 0.0206(17) 0.0191(17) -0.0113(14) 0.0006(12) -0.0040(13) C13B 0.0137(15) 0.0199(17) 0.0205(17) -0.0057(14) 0.0000(13) -0.0060(14) C14B 0.0122(15) 0.0228(18) 0.0269(19) -0.0078(15) -0.0033(14) 0.0010(14) C15B 0.0137(15) 0.0269(18) 0.0275(18) -0.0121(15) 0.0009(14) -0.0084(14) C16B 0.0175(15) 0.0203(17) 0.0188(17) -0.0081(14) 0.0046(13) -0.0074(14) C17B 0.0165(15) 0.0193(17) 0.0187(17) -0.0074(14) -0.0031(13) -0.0025(14) C18B 0.0191(15) 0.0170(16) 0.0147(16) -0.0074(13) -0.0056(13) -0.0011(14) C19B 0.0196(16) 0.0242(18) 0.0225(18) -0.0073(15) -0.0048(14) -0.0068(15) C20B 0.0323(19) 0.0240(18) 0.0267(19) -0.0133(16) -0.0056(15) -0.0093(16) C21B 0.0298(18) 0.0244(19) 0.0258(19) -0.0147(16) -0.0026(15) -0.0016(16) C22B 0.0207(16) 0.0244(18) 0.0185(17) -0.0083(14) 0.0016(13) -0.0027(15) C23B 0.0135(14) 0.0191(17) 0.0166(16) -0.0053(13) -0.0051(12) -0.0017(13) C24B 0.0159(15) 0.0194(17) 0.0165(16) -0.0099(13) 0.0001(13) -0.0051(14) C25B 0.0210(16) 0.0220(18) 0.0227(18) -0.0132(15) 0.0006(14) -0.0021(15) C26B 0.0166(16) 0.037(2) 0.032(2) -0.0252(18) 0.0038(15) -0.0045(16) C27B 0.0277(18) 0.035(2) 0.0263(19) -0.0213(17) 0.0122(15) -0.0180(17) C28B 0.0337(19) 0.0232(18) 0.0176(18) -0.0077(15) 0.0013(15) -0.0078(16) C29B 0.0181(16) 0.0196(17) 0.0220(18) -0.0096(14) -0.0012(13) -0.0015(14) C30B 0.0100(14) 0.0180(16) 0.0160(16) -0.0073(13) 0.0008(12) -0.0006(13) C31B 0.0142(15) 0.0272(18) 0.0187(17) -0.0085(14) 0.0006(13) -0.0074(14) C32B 0.0197(16) 0.0283(19) 0.0199(18) -0.0033(15) -0.0004(14) -0.0064(15) C33B 0.0184(16) 0.033(2) 0.0149(17) -0.0043(15) -0.0041(13) -0.0054(15) C34B 0.0179(16) 0.0259(18) 0.0216(18) -0.0101(15) -0.0046(14) -0.0045(15) C35B 0.0134(14) 0.0180(16) 0.0171(16) -0.0077(13) 0.0023(12) -0.0035(13) C36B 0.0155(15) 0.0204(17) 0.0134(16) -0.0057(13) -0.0010(12) -0.0070(14) C37B 0.0194(16) 0.0228(18) 0.0184(17) -0.0049(14) -0.0040(13) -0.0039(15) C38B 0.0203(17) 0.041(2) 0.0241(19) -0.0064(17) -0.0033(14) -0.0127(17) C39B 0.0319(19) 0.038(2) 0.0230(19) -0.0047(16) -0.0035(15) -0.0227(18) C40B 0.038(2) 0.0235(18) 0.0192(18) -0.0057(15) -0.0035(15) -0.0154(17) C41B 0.0199(16) 0.0235(18) 0.0179(17) -0.0076(14) -0.0058(13) -0.0033(15) C42B 0.0180(16) 0.0198(17) 0.0192(17) -0.0077(14) -0.0015(13) 0.0012(15) C43B 0.0189(16) 0.0235(18) 0.031(2) -0.0078(15) 0.0001(14) -0.0064(15) N1B 0.0093(12) 0.0172(14) 0.0195(14) -0.0070(11) -0.0020(10) -0.0024(11) N2B 0.0130(12) 0.0177(14) 0.0191(14) -0.0061(11) -0.0020(11) -0.0045(11) N3B 0.0107(12) 0.0187(14) 0.0152(13) -0.0059(11) -0.0027(10) -0.0021(11) N4B 0.0127(12) 0.0142(13) 0.0160(14) -0.0037(11) -0.0015(10) -0.0009(11) N5B 0.0136(12) 0.0144(13) 0.0192(14) -0.0055(11) -0.0017(11) -0.0007(11) N6B 0.0125(12) 0.0168(14) 0.0150(13) -0.0048(11) -0.0044(10) -0.0028(11) N7B 0.0224(14) 0.0224(15) 0.0282(16) -0.0092(13) -0.0006(12) -0.0051(13) Cl1B 0.0156(4) 0.0234(4) 0.0294(5) -0.0067(4) -0.0011(3) 0.0016(3) C1A 0.0113(14) 0.0267(18) 0.0277(18) -0.0123(15) 0.0020(13) -0.0050(14) C2A 0.0108(14) 0.0232(17) 0.0215(17) -0.0109(14) -0.0014(13) -0.0038(14) C3A 0.0108(14) 0.0240(18) 0.0191(17) -0.0106(14) 0.0008(12) -0.0042(14) C4A 0.0096(14) 0.0233(17) 0.0194(17) -0.0086(14) 0.0003(12) -0.0060(13) C5A 0.0109(14) 0.0236(17) 0.0196(17) -0.0076(14) -0.0015(12) -0.0045(14) C6A 0.0121(14) 0.0219(17) 0.0139(16) -0.0068(13) -0.0035(12) -0.0040(14) C7A 0.0118(14) 0.0245(18) 0.0139(16) -0.0066(14) -0.0012(12) 0.0017(14) C8A 0.0211(16) 0.0149(16) 0.0188(17) -0.0055(14) -0.0028(13) 0.0024(14) C9A 0.0217(16) 0.0169(16) 0.0160(16) -0.0022(13) -0.0032(13) -0.0047(14) C10A 0.0158(15) 0.0169(16) 0.0150(16) -0.0046(13) -0.0007(12) -0.0023(14) C11A 0.0133(14) 0.0163(16) 0.0106(15) -0.0050(13) -0.0030(12) -0.0006(13) C12A 0.0125(14) 0.0191(16) 0.0175(16) -0.0110(13) 0.0001(12) -0.0038(13) C13A 0.0149(15) 0.0179(16) 0.0191(17) -0.0079(13) -0.0006(13) -0.0043(14) C14A 0.0127(15) 0.0247(18) 0.0283(19) -0.0133(15) -0.0033(14) 0.0010(14) C15A 0.0129(15) 0.0291(19) 0.0287(19) -0.0159(16) 0.0026(14) -0.0061(15) C16A 0.0192(16) 0.0246(18) 0.0225(17) -0.0129(15) 0.0074(14) -0.0114(15) C17A 0.0169(15) 0.0180(16) 0.0192(17) -0.0087(14) -0.0019(13) -0.0028(14) C18A 0.0142(15) 0.0226(17) 0.0144(16) -0.0051(14) 0.0018(13) -0.0024(14) C19A 0.0210(17) 0.031(2) 0.0250(19) -0.0051(16) 0.0011(14) -0.0118(16) C20A 0.0283(19) 0.036(2) 0.0237(19) 0.0067(17) -0.0035(15) -0.0129(17) C21A 0.0230(18) 0.040(2) 0.0202(18) -0.0010(16) -0.0040(15) -0.0088(17) C22A 0.0159(15) 0.0266(19) 0.0195(18) -0.0059(15) -0.0040(13) -0.0028(15) C23A 0.0109(14) 0.0192(17) 0.0162(16) -0.0050(13) -0.0002(12) -0.0003(13) C24A 0.0148(15) 0.0203(17) 0.0146(16) -0.0056(13) -0.0028(12) -0.0048(14) C25A 0.0180(16) 0.0221(18) 0.0208(18) -0.0056(14) -0.0029(13) -0.0031(14) C26A 0.0177(16) 0.034(2) 0.0197(18) -0.0071(15) -0.0047(14) -0.0065(16) C27A 0.0272(18) 0.037(2) 0.0230(18) -0.0104(16) -0.0026(15) -0.0200(17) C28A 0.0331(19) 0.0250(19) 0.0214(18) -0.0087(15) -0.0016(15) -0.0129(16) C29A 0.0181(16) 0.0242(18) 0.0166(17) -0.0059(14) -0.0037(13) -0.0044(15) C30A 0.0142(14) 0.0184(16) 0.0162(16) -0.0080(13) -0.0041(12) -0.0011(13) C31A 0.0161(15) 0.0236(18) 0.0210(17) -0.0081(14) -0.0043(13) -0.0048(14) C32A 0.0186(16) 0.0220(18) 0.0270(19) -0.0116(15) -0.0101(14) -0.0011(14) C33A 0.0194(16) 0.0243(18) 0.0231(18) -0.0138(15) -0.0051(14) -0.0008(15) C34A 0.0156(15) 0.0227(17) 0.0192(17) -0.0102(14) -0.0022(13) 0.0002(14) C35A 0.0125(14) 0.0169(16) 0.0165(16) -0.0069(13) -0.0056(12) 0.0033(13) C36A 0.0170(15) 0.0220(17) 0.0185(17) -0.0129(14) 0.0020(13) -0.0067(14) C37A 0.0171(15) 0.0209(17) 0.0200(17) -0.0097(14) -0.0017(13) -0.0019(14) C38A 0.0160(15) 0.0286(19) 0.0277(19) -0.0169(16) -0.0006(14) -0.0046(15) C39A 0.0219(17) 0.034(2) 0.0226(18) -0.0160(16) 0.0077(14) -0.0138(16) C40A 0.0318(19) 0.0223(18) 0.0211(18) -0.0104(15) 0.0038(15) -0.0091(16) C41A 0.0170(15) 0.0184(17) 0.0182(17) -0.0094(14) -0.0039(13) 0.0006(14) C42A 0.0201(16) 0.0201(17) 0.0196(18) -0.0059(14) -0.0059(14) 0.0001(15) C43A 0.0317(19) 0.0233(19) 0.036(2) -0.0054(16) -0.0090(16) -0.0109(17) N1A 0.0088(11) 0.0172(14) 0.0176(14) -0.0062(11) -0.0016(10) -0.0029(11) N2A 0.0110(12) 0.0215(14) 0.0154(14) -0.0062(11) -0.0008(10) -0.0042(11) N3A 0.0109(12) 0.0194(14) 0.0182(14) -0.0102(11) -0.0008(10) -0.0018(11) N4A 0.0114(12) 0.0168(14) 0.0153(13) -0.0064(11) -0.0025(10) -0.0013(11) N5A 0.0121(12) 0.0188(14) 0.0169(14) -0.0069(11) -0.0011(10) -0.0041(11) N6A 0.0128(12) 0.0178(14) 0.0182(14) -0.0071(11) 0.0003(10) -0.0027(11) N7A 0.0207(14) 0.0242(16) 0.0262(16) -0.0083(13) -0.0004(12) -0.0046(13) Cl1A 0.0150(4) 0.0244(4) 0.0288(5) -0.0078(4) -0.0009(3) 0.0012(3) Fe1A 0.0121(2) 0.0192(2) 0.0191(2) -0.0074(2) -0.00207(18) -0.00245(19) Fe2A 0.00980(19) 0.0163(2) 0.0150(2) -0.00780(18) -0.00127(17) -0.00186(18) Co2A 0.00980(19) 0.0163(2) 0.0150(2) -0.00780(18) -0.00127(17) -0.00186(18) Fe3A 0.00965(19) 0.0173(2) 0.0143(2) -0.00613(18) -0.00200(17) -0.00291(18) Co3A 0.00965(19) 0.0173(2) 0.0143(2) -0.00613(18) -0.00200(17) -0.00291(18) Fe1B 0.0126(2) 0.0160(2) 0.0179(2) -0.00604(19) -0.00201(18) -0.00189(19) Fe2B 0.00962(19) 0.0157(2) 0.0147(2) -0.00571(18) -0.00220(17) -0.00248(18) Co2B 0.00962(19) 0.0157(2) 0.0147(2) -0.00571(18) -0.00220(17) -0.00248(18) Fe3B 0.0105(2) 0.0151(2) 0.0143(2) -0.00651(18) -0.00147(17) -0.00219(18) Co3B 0.0105(2) 0.0151(2) 0.0143(2) -0.00651(18) -0.00147(17) -0.00219(18) _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 C3S N2S 1.134(4) . ? C3S C4S 1.467(5) . ? C5S N3S 1.119(5) . ? C5S C6S 1.426(6) . ? C1S N1S 1.146(4) . ? C1S C2S 1.461(5) . ? C1B C2B 1.545(4) . ? C2B C4B 1.521(4) . ? C2B C3B 1.526(4) . ? C2B C5B 1.538(4) . ? C3B N1B 1.458(3) . ? C4B N2B 1.478(3) . ? C5B N3B 1.488(3) . ? C6B C7B 1.379(4) . ? C6B C11B 1.408(4) . ? C6B N1B 1.428(4) . ? C7B C8B 1.396(4) . ? C8B C9B 1.378(4) . ? C9B C10B 1.398(4) . ? C10B C11B 1.385(4) . ? C11B N4B 1.429(4) . ? C12B C13B 1.385(4) . ? C12B C17B 1.392(4) . ? C12B N4B 1.430(3) . ? C13B C14B 1.388(4) . ? C14B C15B 1.376(4) . ? C15B C16B 1.389(4) . ? C16B C17B 1.385(4) . ? C18B C19B 1.389(4) . ? C18B C23B 1.414(4) . ? C18B N2B 1.416(4) . ? C19B C20B 1.383(4) . ? C20B C21B 1.390(4) . ? C21B C22B 1.388(4) . ? C22B C23B 1.400(4) . ? C23B N5B 1.386(4) . ? C24B C29B 1.385(4) . ? C24B C25B 1.395(4) . ? C24B N5B 1.434(4) . ? C25B C26B 1.382(4) . ? C26B C27B 1.387(5) . ? C27B C28B 1.383(5) . ? C28B C29B 1.384(4) . ? C30B C31B 1.384(4) . ? C30B C35B 1.413(4) . ? C30B N3B 1.424(4) . ? C31B C32B 1.398(4) . ? C32B C33B 1.384(4) . ? C33B C34B 1.387(4) . ? C34B C35B 1.407(4) . ? C35B N6B 1.382(4) . ? C36B C41B 1.388(4) . ? C36B C37B 1.403(4) . ? C36B N6B 1.416(3) . ? C37B C38B 1.383(4) . ? C38B C39B 1.384(5) . ? C39B C40B 1.386(5) . ? C40B C41B 1.383(4) . ? C42B N7B 1.138(4) . ? C42B C43B 1.442(4) . ? N1B Fe3B 1.923(2) . ? N1B Fe2B 1.946(2) . ? N2B Fe3B 1.923(2) . ? N2B Fe1B 2.088(2) . ? N3B Fe2B 1.910(2) . ? N3B Fe1B 2.071(2) . ? N4B Fe3B 2.003(2) . ? N4B Fe2B 2.033(2) . ? N5B Fe3B 1.853(3) . ? N6B Fe2B 1.867(2) . ? N7B Fe1B 2.122(3) . ? Cl1B Fe1B 2.2356(9) . ? C1A C2A 1.543(4) . ? C2A C3A 1.521(4) . ? C2A C5A 1.529(4) . ? C2A C4A 1.537(4) . ? C3A N1A 1.459(3) . ? C4A N2A 1.491(3) . ? C5A N3A 1.477(3) . ? C6A C7A 1.376(4) . ? C6A C11A 1.412(4) . ? C6A N1A 1.420(4) . ? C7A C8A 1.395(4) . ? C8A C9A 1.385(4) . ? C9A C10A 1.390(4) . ? C10A C11A 1.385(4) . ? C11A N4A 1.428(4) . ? C12A C13A 1.386(4) . ? C12A C17A 1.397(4) . ? C12A N4A 1.435(3) . ? C13A C14A 1.396(4) . ? C14A C15A 1.382(4) . ? C15A C16A 1.378(4) . ? C16A C17A 1.388(4) . ? C18A C19A 1.384(4) . ? C18A C23A 1.414(4) . ? C18A N2A 1.432(4) . ? C19A C20A 1.388(4) . ? C20A C21A 1.393(4) . ? C21A C22A 1.378(4) . ? C22A C23A 1.407(4) . ? C23A N5A 1.383(4) . ? C24A C29A 1.392(4) . ? C24A C25A 1.404(4) . ? C24A N5A 1.414(3) . ? C25A C26A 1.380(4) . ? C26A C27A 1.384(5) . ? C27A C28A 1.381(4) . ? C28A C29A 1.388(4) . ? C30A C31A 1.393(4) . ? C30A C35A 1.411(4) . ? C30A N3A 1.414(4) . ? C31A C32A 1.382(4) . ? C32A C33A 1.389(4) . ? C33A C34A 1.386(4) . ? C34A C35A 1.400(4) . ? C35A N6A 1.392(4) . ? C36A C41A 1.384(4) . ? C36A C37A 1.389(4) . ? C36A N6A 1.432(4) . ? C37A C38A 1.387(4) . ? C38A C39A 1.391(4) . ? C39A C40A 1.383(4) . ? C40A C41A 1.387(4) . ? C42A N7A 1.134(4) . ? C42A C43A 1.454(4) . ? N1A Fe2A 1.925(2) . ? N1A Fe3A 1.953(2) . ? N2A Fe3A 1.912(2) . ? N2A Fe1A 2.065(2) . ? N3A Fe2A 1.916(2) . ? N3A Fe1A 2.082(2) . ? N4A Fe2A 2.000(2) . ? N4A Fe3A 2.026(2) . ? N5A Fe3A 1.859(2) . ? N6A Fe2A 1.853(2) . ? N7A Fe1A 2.134(3) . ? Cl1A Fe1A 2.2393(9) . ? Fe1A Fe2A 2.5391(7) . ? Fe1A Fe3A 2.5493(8) . ? Fe2A Fe3A 2.2934(7) . ? Fe1B Fe3B 2.5185(7) . ? Fe1B Fe2B 2.5306(7) . ? Fe2B Fe3B 2.2999(7) . ? 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 N2S C3S C4S 178.6(4) . . ? N3S C5S C6S 178.0(7) . . ? N1S C1S C2S 179.2(4) . . ? C4B C2B C3B 112.2(2) . . ? C4B C2B C5B 113.4(3) . . ? C3B C2B C5B 112.2(2) . . ? C4B C2B C1B 107.0(2) . . ? C3B C2B C1B 106.4(2) . . ? C5B C2B C1B 104.9(2) . . ? N1B C3B C2B 113.6(2) . . ? N2B C4B C2B 116.0(2) . . ? N3B C5B C2B 116.8(2) . . ? C7B C6B C11B 121.1(3) . . ? C7B C6B N1B 127.8(3) . . ? C11B C6B N1B 110.9(3) . . ? C6B C7B C8B 118.8(3) . . ? C9B C8B C7B 120.6(3) . . ? C8B C9B C10B 120.8(3) . . ? C11B C10B C9B 119.2(3) . . ? C10B C11B C6B 119.5(3) . . ? C10B C11B N4B 128.1(3) . . ? C6B C11B N4B 111.9(2) . . ? C13B C12B C17B 119.2(3) . . ? C13B C12B N4B 119.5(3) . . ? C17B C12B N4B 121.2(3) . . ? C12B C13B C14B 120.0(3) . . ? C15B C14B C13B 120.9(3) . . ? C14B C15B C16B 119.5(3) . . ? C17B C16B C15B 120.0(3) . . ? C16B C17B C12B 120.5(3) . . ? C19B C18B C23B 120.7(3) . . ? C19B C18B N2B 126.2(3) . . ? C23B C18B N2B 113.1(2) . . ? C20B C19B C18B 119.3(3) . . ? C19B C20B C21B 120.7(3) . . ? C22B C21B C20B 120.5(3) . . ? C21B C22B C23B 119.8(3) . . ? N5B C23B C22B 126.9(3) . . ? N5B C23B C18B 114.2(3) . . ? C22B C23B C18B 118.9(3) . . ? C29B C24B C25B 119.3(3) . . ? C29B C24B N5B 120.0(3) . . ? C25B C24B N5B 120.7(3) . . ? C26B C25B C24B 119.9(3) . . ? C25B C26B C27B 120.5(3) . . ? C28B C27B C26B 119.6(3) . . ? C27B C28B C29B 120.0(3) . . ? C28B C29B C24B 120.6(3) . . ? C31B C30B C35B 121.0(3) . . ? C31B C30B N3B 124.7(3) . . ? C35B C30B N3B 114.3(3) . . ? C30B C31B C32B 119.6(3) . . ? C33B C32B C31B 120.0(3) . . ? C32B C33B C34B 121.0(3) . . ? C33B C34B C35B 119.8(3) . . ? N6B C35B C34B 127.0(3) . . ? N6B C35B C30B 114.5(3) . . ? C34B C35B C30B 118.5(3) . . ? C41B C36B C37B 118.5(3) . . ? C41B C36B N6B 118.6(3) . . ? C37B C36B N6B 122.8(3) . . ? C38B C37B C36B 120.2(3) . . ? C37B C38B C39B 120.4(3) . . ? C38B C39B C40B 119.9(3) . . ? C41B C40B C39B 119.6(3) . . ? C40B C41B C36B 121.3(3) . . ? N7B C42B C43B 178.3(3) . . ? C6B N1B C3B 115.4(2) . . ? C6B N1B Fe3B 111.95(18) . . ? C3B N1B Fe3B 125.29(18) . . ? C6B N1B Fe2B 100.17(16) . . ? C3B N1B Fe2B 121.77(19) . . ? Fe3B N1B Fe2B 72.94(9) . . ? C18B N2B C4B 114.9(2) . . ? C18B N2B Fe3B 112.34(18) . . ? C4B N2B Fe3B 123.80(19) . . ? C18B N2B Fe1B 107.56(18) . . ? C4B N2B Fe1B 113.70(18) . . ? Fe3B N2B Fe1B 77.67(8) . . ? C30B N3B C5B 112.8(2) . . ? C30B N3B Fe2B 111.18(17) . . ? C5B N3B Fe2B 123.68(19) . . ? C30B N3B Fe1B 115.22(19) . . ? C5B N3B Fe1B 110.95(17) . . ? Fe2B N3B Fe1B 78.83(9) . . ? C11B N4B C12B 118.1(2) . . ? C11B N4B Fe3B 109.30(17) . . ? C12B N4B Fe3B 123.19(19) . . ? C11B N4B Fe2B 97.62(17) . . ? C12B N4B Fe2B 128.46(19) . . ? Fe3B N4B Fe2B 69.48(7) . . ? C23B N5B C24B 115.6(2) . . ? C23B N5B Fe3B 115.35(19) . . ? C24B N5B Fe3B 128.70(19) . . ? C35B N6B C36B 120.8(2) . . ? C35B N6B Fe2B 114.17(18) . . ? C36B N6B Fe2B 124.38(19) . . ? C42B N7B Fe1B 170.5(3) . . ? C3A C2A C5A 111.5(2) . . ? C3A C2A C4A 112.8(2) . . ? C5A C2A C4A 113.5(3) . . ? C3A C2A C1A 106.5(2) . . ? C5A C2A C1A 106.5(2) . . ? C4A C2A C1A 105.3(2) . . ? N1A C3A C2A 114.0(2) . . ? N2A C4A C2A 116.7(2) . . ? N3A C5A C2A 115.5(2) . . ? C7A C6A C11A 120.9(3) . . ? C7A C6A N1A 127.6(3) . . ? C11A C6A N1A 111.3(3) . . ? C6A C7A C8A 119.3(3) . . ? C9A C8A C7A 119.9(3) . . ? C8A C9A C10A 121.0(3) . . ? C11A C10A C9A 119.5(3) . . ? C10A C11A C6A 119.2(3) . . ? C10A C11A N4A 128.8(3) . . ? C6A C11A N4A 111.5(2) . . ? C13A C12A C17A 119.2(3) . . ? C13A C12A N4A 119.2(3) . . ? C17A C12A N4A 121.5(3) . . ? C12A C13A C14A 120.3(3) . . ? C15A C14A C13A 120.1(3) . . ? C16A C15A C14A 119.7(3) . . ? C15A C16A C17A 120.7(3) . . ? C16A C17A C12A 119.9(3) . . ? C19A C18A C23A 120.7(3) . . ? C19A C18A N2A 125.0(3) . . ? C23A C18A N2A 114.3(3) . . ? C18A C19A C20A 119.7(3) . . ? C19A C20A C21A 120.2(3) . . ? C22A C21A C20A 120.6(3) . . ? C21A C22A C23A 120.2(3) . . ? N5A C23A C22A 127.1(3) . . ? N5A C23A C18A 114.4(3) . . ? C22A C23A C18A 118.5(3) . . ? C29A C24A C25A 118.1(3) . . ? C29A C24A N5A 118.4(3) . . ? C25A C24A N5A 123.3(3) . . ? C26A C25A C24A 120.6(3) . . ? C25A C26A C27A 120.5(3) . . ? C28A C27A C26A 119.5(3) . . ? C27A C28A C29A 120.3(3) . . ? C28A C29A C24A 120.9(3) . . ? C31A C30A C35A 120.7(3) . . ? C31A C30A N3A 125.8(3) . . ? C35A C30A N3A 113.5(2) . . ? C32A C31A C30A 119.4(3) . . ? C31A C32A C33A 120.7(3) . . ? C34A C33A C32A 120.3(3) . . ? C33A C34A C35A 120.2(3) . . ? N6A C35A C34A 126.8(3) . . ? N6A C35A C30A 114.5(3) . . ? C34A C35A C30A 118.7(3) . . ? C41A C36A C37A 119.4(3) . . ? C41A C36A N6A 120.0(3) . . ? C37A C36A N6A 120.6(3) . . ? C38A C37A C36A 120.3(3) . . ? C37A C38A C39A 120.1(3) . . ? C40A C39A C38A 119.5(3) . . ? C39A C40A C41A 120.3(3) . . ? C36A C41A C40A 120.4(3) . . ? N7A C42A C43A 178.6(4) . . ? C6A N1A C3A 115.9(2) . . ? C6A N1A Fe2A 111.70(18) . . ? C3A N1A Fe2A 124.94(18) . . ? C6A N1A Fe3A 100.44(16) . . ? C3A N1A Fe3A 121.87(19) . . ? Fe2A N1A Fe3A 72.50(9) . . ? C18A N2A C4A 113.1(2) . . ? C18A N2A Fe3A 110.72(17) . . ? C4A N2A Fe3A 123.14(19) . . ? C18A N2A Fe1A 114.95(19) . . ? C4A N2A Fe1A 111.16(17) . . ? Fe3A N2A Fe1A 79.62(9) . . ? C30A N3A C5A 114.7(2) . . ? C30A N3A Fe2A 111.86(18) . . ? C5A N3A Fe2A 124.8(2) . . ? C30A N3A Fe1A 106.94(18) . . ? C5A N3A Fe1A 112.98(18) . . ? Fe2A N3A Fe1A 78.73(8) . . ? C11A N4A C12A 118.2(2) . . ? C11A N4A Fe2A 109.48(17) . . ? C12A N4A Fe2A 123.49(19) . . ? C11A N4A Fe3A 98.06(17) . . ? C12A N4A Fe3A 127.21(19) . . ? Fe2A N4A Fe3A 69.46(8) . . ? C23A N5A C24A 120.3(2) . . ? C23A N5A Fe3A 114.39(18) . . ? C24A N5A Fe3A 124.64(19) . . ? C35A N6A C36A 116.4(2) . . ? C35A N6A Fe2A 114.34(19) . . ? C36A N6A Fe2A 128.80(19) . . ? C42A N7A Fe1A 170.5(3) . . ? N2A Fe1A N3A 97.80(10) . . ? N2A Fe1A N7A 92.43(10) . . ? N3A Fe1A N7A 92.57(10) . . ? N2A Fe1A Cl1A 137.05(7) . . ? N3A Fe1A Cl1A 123.60(7) . . ? N7A Fe1A Cl1A 96.23(8) . . ? N2A Fe1A Fe2A 90.79(7) . . ? N3A Fe1A Fe2A 47.74(7) . . ? N7A Fe1A Fe2A 140.21(7) . . ? Cl1A Fe1A Fe2A 107.95(3) . . ? N2A Fe1A Fe3A 47.54(7) . . ? N3A Fe1A Fe3A 89.84(7) . . ? N7A Fe1A Fe3A 139.77(8) . . ? Cl1A Fe1A Fe3A 115.46(3) . . ? Fe2A Fe1A Fe3A 53.58(2) . . ? N6A Fe2A N3A 85.45(10) . . ? N6A Fe2A N1A 160.58(11) . . ? N3A Fe2A N1A 95.57(10) . . ? N6A Fe2A N4A 108.57(10) . . ? N3A Fe2A N4A 157.13(10) . . ? N1A Fe2A N4A 77.26(9) . . ? N6A Fe2A Fe3A 144.41(8) . . ? N3A Fe2A Fe3A 102.30(8) . . ? N1A Fe2A Fe3A 54.30(7) . . ? N4A Fe2A Fe3A 55.80(7) . . ? N6A Fe2A Fe1A 96.67(8) . . ? N3A Fe2A Fe1A 53.53(7) . . ? N1A Fe2A Fe1A 99.50(7) . . ? N4A Fe2A Fe1A 105.70(7) . . ? Fe3A Fe2A Fe1A 63.44(2) . . ? N5A Fe3A N2A 86.05(10) . . ? N5A Fe3A N1A 148.42(11) . . ? N2A Fe3A N1A 97.71(10) . . ? N5A Fe3A N4A 111.57(10) . . ? N2A Fe3A N4A 155.99(10) . . ? N1A Fe3A N4A 76.04(9) . . ? N5A Fe3A Fe2A 156.19(8) . . ? N2A Fe3A Fe2A 102.78(7) . . ? N1A Fe3A Fe2A 53.20(7) . . ? N4A Fe3A Fe2A 54.74(7) . . ? N5A Fe3A Fe1A 108.46(8) . . ? N2A Fe3A Fe1A 52.83(8) . . ? N1A Fe3A Fe1A 98.42(7) . . ? N4A Fe3A Fe1A 104.54(7) . . ? Fe2A Fe3A Fe1A 62.984(18) . . ? N3B Fe1B N2B 97.84(10) . . ? N3B Fe1B N7B 92.28(10) . . ? N2B Fe1B N7B 92.08(10) . . ? N3B Fe1B Cl1B 133.62(7) . . ? N2B Fe1B Cl1B 126.60(7) . . ? N7B Fe1B Cl1B 97.99(8) . . ? N3B Fe1B Fe3B 91.21(7) . . ? N2B Fe1B Fe3B 48.23(6) . . ? N7B Fe1B Fe3B 140.22(8) . . ? Cl1B Fe1B Fe3B 107.84(3) . . ? N3B Fe1B Fe2B 47.77(7) . . ? N2B Fe1B Fe2B 90.80(7) . . ? N7B Fe1B Fe2B 139.92(8) . . ? Cl1B Fe1B Fe2B 111.96(3) . . ? Fe3B Fe1B Fe2B 54.20(2) . . ? N6B Fe2B N3B 85.80(10) . . ? N6B Fe2B N1B 148.92(11) . . ? N3B Fe2B N1B 97.47(10) . . ? N6B Fe2B N4B 111.99(10) . . ? N3B Fe2B N4B 155.71(10) . . ? N1B Fe2B N4B 76.05(10) . . ? N6B Fe2B Fe3B 156.10(8) . . ? N3B Fe2B Fe3B 102.59(7) . . ? N1B Fe2B Fe3B 53.07(7) . . ? N4B Fe2B Fe3B 54.64(7) . . ? N6B Fe2B Fe1B 108.01(8) . . ? N3B Fe2B Fe1B 53.40(7) . . ? N1B Fe2B Fe1B 98.39(7) . . ? N4B Fe2B Fe1B 103.78(7) . . ? Fe3B Fe2B Fe1B 62.634(18) . . ? N5B Fe3B N2B 84.63(10) . . ? N5B Fe3B N1B 161.43(11) . . ? N2B Fe3B N1B 96.00(10) . . ? N5B Fe3B N4B 108.66(10) . . ? N2B Fe3B N4B 157.35(10) . . ? N1B Fe3B N4B 77.27(10) . . ? N5B Fe3B Fe2B 144.01(8) . . ? N2B Fe3B Fe2B 102.58(8) . . ? N1B Fe3B Fe2B 53.98(7) . . ? N4B Fe3B Fe2B 55.88(7) . . ? N5B Fe3B Fe1B 95.96(8) . . ? N2B Fe3B Fe1B 54.11(7) . . ? N1B Fe3B Fe1B 99.42(8) . . ? N4B Fe3B Fe1B 105.13(7) . . ? Fe2B Fe3B Fe1B 63.17(2) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.59 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.832 _refine_diff_density_min -0.603 _refine_diff_density_rms 0.088 #=============the end of compound Fe2CoLClacn=================== #============compound FeCo2LClacn================================ data_FeCo2LClacn _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C92 H87 Cl2 Co4 Fe2 N17' _chemical_formula_weight 1849.11 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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1826(10) _cell_length_b 11.8436(11) _cell_length_c 17.5880(16) _cell_angle_alpha 73.4180(10) _cell_angle_beta 82.2320(10) _cell_angle_gamma 67.0980(10) _cell_volume 2055.8(3) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 10185 _cell_measurement_theta_min 2.227 _cell_measurement_theta_max 27.4545 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.494 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 952 _exptl_absorpt_coefficient_mu 1.256 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7442 _exptl_absorpt_correction_T_max 0.9515 _exptl_absorpt_process_details 'SADABS (Bruker AXS, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 28481 _diffrn_reflns_av_R_equivalents 0.0432 _diffrn_reflns_av_sigmaI/netI 0.0540 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 27.50 _reflns_number_total 9445 _reflns_number_gt 6576 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'XP' _computing_publication_material 'XCIF' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+1.1925P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9445 _refine_ls_number_parameters 562 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0751 _refine_ls_R_factor_gt 0.0411 _refine_ls_wR_factor_ref 0.0948 _refine_ls_wR_factor_gt 0.0830 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co3 Co 0.46891(4) 0.65930(3) 0.69001(2) 0.02177(10) Uani 1 1 d . . . Co2 Co 0.38220(4) 0.51468(3) 0.68529(2) 0.02424(10) Uani 1 1 d . . . Fe1 Fe 0.42884(4) 0.51773(4) 0.82107(3) 0.02922(12) Uani 1 1 d . . . N1L N 0.5292(3) 0.3929(3) 0.92545(17) 0.0424(7) Uani 1 1 d . . . N6 N 0.2417(2) 0.4643(2) 0.71710(14) 0.0277(6) Uani 1 1 d . . . N5 N 0.4686(2) 0.80646(19) 0.70914(13) 0.0194(5) Uani 1 1 d . . . N4 N 0.3175(2) 0.6964(2) 0.62329(13) 0.0215(5) Uani 1 1 d . . . N1 N 0.5357(2) 0.5333(2) 0.62820(13) 0.0214(5) Uani 1 1 d . . . N2 N 0.5857(2) 0.5698(2) 0.77578(14) 0.0229(5) Uani 1 1 d . . . N3 N 0.4726(2) 0.3697(2) 0.76735(14) 0.0270(6) Uani 1 1 d . . . C12 C 0.1862(3) 0.7825(3) 0.62853(18) 0.0247(6) Uani 1 1 d . . . C20 C 0.6942(3) 0.7123(3) 0.90506(19) 0.0327(7) Uani 1 1 d . . . H20 H 0.7426 0.6887 0.9513 0.039 Uiso 1 1 calc R . . C28 C 0.3041(3) 1.0818(3) 0.54730(19) 0.0293(7) Uani 1 1 d . . . H28 H 0.3064 1.1047 0.4909 0.035 Uiso 1 1 calc R . . C17 C 0.0950(3) 0.8086(3) 0.57336(18) 0.0262(7) Uani 1 1 d . . . H17 H 0.1194 0.7685 0.5310 0.031 Uiso 1 1 calc R . . C29 C 0.3911(3) 0.9671(2) 0.58808(17) 0.0232(6) Uani 1 1 d . . . H29 H 0.4537 0.9123 0.5595 0.028 Uiso 1 1 calc R . . C11 C 0.3821(3) 0.7078(2) 0.54711(16) 0.0201(6) Uani 1 1 d . . . C23 C 0.5407(3) 0.7850(2) 0.77340(16) 0.0213(6) Uani 1 1 d . . . C14 C 0.0202(3) 0.9210(3) 0.6985(2) 0.0351(8) Uani 1 1 d . . . H14 H -0.0055 0.9593 0.7417 0.042 Uiso 1 1 calc R . . C37 C 0.0175(3) 0.6093(3) 0.7325(2) 0.0366(8) Uani 1 1 d . . . H37 H 0.0409 0.6219 0.7785 0.044 Uiso 1 1 calc R . . C19 C 0.6803(3) 0.6200(3) 0.87693(18) 0.0290(7) Uani 1 1 d . . . H19 H 0.7223 0.5328 0.9025 0.035 Uiso 1 1 calc R . . C39 C -0.1444(3) 0.6517(3) 0.6405(2) 0.0381(8) Uani 1 1 d . . . H39 H -0.2313 0.6937 0.6232 0.046 Uiso 1 1 calc R . . C30 C 0.3937(3) 0.2997(3) 0.80568(18) 0.0320(7) Uani 1 1 d . . . C13 C 0.1473(3) 0.8369(3) 0.69291(18) 0.0291(7) Uani 1 1 d . . . H13 H 0.2073 0.8167 0.7327 0.035 Uiso 1 1 calc R . . C24 C 0.3880(3) 0.9313(2) 0.67047(17) 0.0212(6) Uani 1 1 d . . . C3 C 0.6663(3) 0.4364(2) 0.63904(16) 0.0238(6) Uani 1 1 d . . . H3A H 0.7300 0.4767 0.6152 0.029 Uiso 1 1 calc R . . H3B H 0.6751 0.3731 0.6100 0.029 Uiso 1 1 calc R . . C7 C 0.5895(3) 0.6110(2) 0.48385(16) 0.0205(6) Uani 1 1 d . . . H7 H 0.6722 0.5447 0.4855 0.025 Uiso 1 1 calc R . . C21 C 0.6371(3) 0.8397(3) 0.86547(19) 0.0297(7) Uani 1 1 d . . . H21 H 0.6509 0.9022 0.8833 0.036 Uiso 1 1 calc R . . C2 C 0.6997(3) 0.3680(2) 0.72532(17) 0.0261(6) Uani 1 1 d . . . C38 C -0.1088(3) 0.6709(3) 0.7069(2) 0.0404(9) Uani 1 1 d . . . H38 H -0.1715 0.7266 0.7349 0.048 Uiso 1 1 calc R . . C27 C 0.2138(3) 1.1635(3) 0.5881(2) 0.0318(7) Uani 1 1 d . . . H27 H 0.1526 1.2414 0.5601 0.038 Uiso 1 1 calc R . . C6 C 0.5071(3) 0.6128(2) 0.55009(16) 0.0205(6) Uani 1 1 d . . . C40 C -0.0520(3) 0.5706(3) 0.59926(19) 0.0344(7) Uani 1 1 d . . . H40 H -0.0759 0.5572 0.5537 0.041 Uiso 1 1 calc R . . C41 C 0.0746(3) 0.5096(3) 0.62460(18) 0.0291(7) Uani 1 1 d . . . H41 H 0.1373 0.4541 0.5964 0.035 Uiso 1 1 calc R . . C15 C -0.0685(3) 0.9494(3) 0.6425(2) 0.0353(8) Uani 1 1 d . . . H15 H -0.1547 1.0075 0.6468 0.042 Uiso 1 1 calc R . . C4 C 0.7053(3) 0.4559(2) 0.77347(17) 0.0242(6) Uani 1 1 d . . . H4A H 0.7267 0.4052 0.8287 0.029 Uiso 1 1 calc R . . H4B H 0.7777 0.4850 0.7514 0.029 Uiso 1 1 calc R . . C33 C 0.2158(4) 0.1901(3) 0.8782(2) 0.0491(10) Uani 1 1 d . . . H33 H 0.1549 0.1527 0.9039 0.059 Uiso 1 1 calc R . . C8 C 0.5498(3) 0.7070(3) 0.41497(17) 0.0234(6) Uani 1 1 d . . . H8 H 0.6058 0.7062 0.3692 0.028 Uiso 1 1 calc R . . C18 C 0.6053(3) 0.6551(2) 0.81167(17) 0.0223(6) Uani 1 1 d . . . C31 C 0.4333(4) 0.1862(3) 0.86508(18) 0.0373(8) Uani 1 1 d . . . H31 H 0.5214 0.1462 0.8804 0.045 Uiso 1 1 calc R . . C1 C 0.8395(3) 0.2693(3) 0.72480(18) 0.0311(7) Uani 1 1 d . . . H1A H 0.8420 0.2078 0.6968 0.047 Uiso 1 1 calc R . . H1B H 0.8668 0.2251 0.7795 0.047 Uiso 1 1 calc R . . H1C H 0.8985 0.3124 0.6978 0.047 Uiso 1 1 calc R . . C1L C 0.5801(3) 0.3147(3) 0.9784(2) 0.0354(8) Uani 1 1 d . . . C16 C -0.0315(3) 0.8927(3) 0.57945(19) 0.0307(7) Uani 1 1 d . . . H16 H -0.0927 0.9114 0.5407 0.037 Uiso 1 1 calc R . . C5 C 0.6125(3) 0.2935(3) 0.76454(17) 0.0278(7) Uani 1 1 d . . . H5A H 0.6256 0.2290 0.7356 0.033 Uiso 1 1 calc R . . H5B H 0.6412 0.2479 0.8195 0.033 Uiso 1 1 calc R . . C34 C 0.1741(4) 0.3020(3) 0.81791(19) 0.0406(9) Uani 1 1 d . . . H34 H 0.0861 0.3402 0.8024 0.049 Uiso 1 1 calc R . . C22 C 0.5610(3) 0.8764(3) 0.80101(17) 0.0231(6) Uani 1 1 d . . . H22 H 0.5220 0.9638 0.7750 0.028 Uiso 1 1 calc R . . C35 C 0.2647(3) 0.3573(3) 0.78051(18) 0.0328(8) Uani 1 1 d . . . C36 C 0.1106(3) 0.5290(3) 0.69113(18) 0.0296(7) Uani 1 1 d . . . C9 C 0.4293(3) 0.8039(3) 0.41235(17) 0.0231(6) Uani 1 1 d . . . H9 H 0.4043 0.8706 0.3654 0.028 Uiso 1 1 calc R . . C2L C 0.6473(3) 0.2118(3) 1.0440(2) 0.0376(8) Uani 1 1 d . . . H2LA H 0.7164 0.1455 1.0233 0.056 Uiso 1 1 calc R . . H2LB H 0.5857 0.1765 1.0767 0.056 Uiso 1 1 calc R . . H2LC H 0.6854 0.2437 1.0763 0.056 Uiso 1 1 calc R . . C10 C 0.3441(3) 0.8042(2) 0.47846(16) 0.0216(6) Uani 1 1 d . . . H10 H 0.2609 0.8700 0.4762 0.026 Uiso 1 1 calc R . . C25 C 0.2988(3) 1.0159(3) 0.71162(18) 0.0237(6) Uani 1 1 d . . . H25 H 0.2971 0.9943 0.7680 0.028 Uiso 1 1 calc R . . C26 C 0.2133(3) 1.1309(3) 0.67010(19) 0.0290(7) Uani 1 1 d . . . H26 H 0.1535 1.1882 0.6983 0.035 Uiso 1 1 calc R . . C32 C 0.3433(4) 0.1325(3) 0.9014(2) 0.0473(10) Uani 1 1 d . . . H32 H 0.3693 0.0560 0.9423 0.057 Uiso 1 1 calc R . . Cl40 Cl 0.23943(9) 0.60567(10) 0.88116(6) 0.0536(3) Uani 1 1 d . . . N1A N 0.7837(6) 0.0266(5) 0.9182(4) 0.0282(14) Uani 0.501(6) 1 d P A 1 C1A C 0.8976(7) -0.0057(7) 0.9061(4) 0.0262(16) Uani 0.501(6) 1 d P A 1 C2S C 0.9890(6) 0.4283(6) 0.9656(4) 0.0422(17) Uani 0.50 1 d P . . H2SA H 0.9359 0.5145 0.9374 0.063 Uiso 0.50 1 calc PR . . H2SB H 1.0797 0.4094 0.9471 0.063 Uiso 0.50 1 calc PR . . H2SC H 0.9829 0.4217 1.0227 0.063 Uiso 0.50 1 calc PR . . N1S N 0.9057(5) 0.2676(5) 0.9374(3) 0.0339(12) Uani 0.50 1 d P . . C2A C 1.0321(6) -0.0348(5) 0.8912(4) 0.0316(17) Uani 0.501(6) 1 d P A 1 H2AA H 1.0461 0.0311 0.8466 0.047 Uiso 0.501(6) 1 calc PR A 1 H2AB H 1.0713 -0.1169 0.8780 0.047 Uiso 0.501(6) 1 calc PR A 1 H2AC H 1.0723 -0.0389 0.9386 0.047 Uiso 0.501(6) 1 calc PR A 1 C1S C 0.9420(5) 0.3379(6) 0.9502(4) 0.0304(14) Uani 0.50 1 d P . . C2B C 0.9599(9) -0.1914(7) 0.9278(5) 0.074(2) Uani 0.499(6) 1 d P A 2 H2BA H 0.9487 -0.2042 0.8769 0.110 Uiso 0.499(6) 1 calc PR A 2 H2BB H 0.9228 -0.2426 0.9708 0.110 Uiso 0.499(6) 1 calc PR A 2 H2BC H 1.0527 -0.2174 0.9363 0.110 Uiso 0.499(6) 1 calc PR A 2 C1B C 0.8970(12) -0.0644(10) 0.9268(6) 0.074(2) Uani 0.499(6) 1 d P A 2 N1B N 0.8468(11) 0.0389(9) 0.9216(6) 0.074(2) Uani 0.499(6) 1 d P A 2 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 Co3 0.0276(2) 0.01992(18) 0.0249(2) -0.01246(16) 0.00990(16) -0.01491(16) Co2 0.0338(2) 0.02372(19) 0.0251(2) -0.01359(16) 0.01417(17) -0.02066(17) Fe1 0.0444(3) 0.0297(2) 0.0265(2) -0.01732(19) 0.0182(2) -0.0263(2) N1L 0.072(2) 0.0420(16) 0.0288(16) -0.0149(14) 0.0172(15) -0.0400(16) N6 0.0396(15) 0.0345(13) 0.0247(13) -0.0183(11) 0.0165(11) -0.0281(12) N5 0.0224(12) 0.0168(11) 0.0227(13) -0.0090(9) 0.0054(10) -0.0102(9) N4 0.0254(12) 0.0234(11) 0.0237(13) -0.0146(10) 0.0132(10) -0.0158(10) N1 0.0274(12) 0.0195(11) 0.0234(13) -0.0124(10) 0.0122(10) -0.0144(10) N2 0.0292(13) 0.0180(11) 0.0259(13) -0.0108(10) 0.0095(10) -0.0130(10) N3 0.0438(15) 0.0221(12) 0.0242(13) -0.0119(10) 0.0131(11) -0.0220(11) C12 0.0252(15) 0.0240(14) 0.0342(17) -0.0152(13) 0.0138(13) -0.0183(12) C20 0.0341(17) 0.0293(16) 0.0364(19) -0.0128(14) -0.0079(14) -0.0082(14) C28 0.0384(17) 0.0298(15) 0.0286(17) -0.0075(13) -0.0021(14) -0.0214(14) C17 0.0251(15) 0.0268(14) 0.0351(17) -0.0171(13) 0.0152(13) -0.0172(12) C29 0.0273(15) 0.0229(14) 0.0267(16) -0.0117(12) 0.0041(12) -0.0147(12) C11 0.0256(14) 0.0245(13) 0.0222(15) -0.0156(12) 0.0106(11) -0.0186(12) C23 0.0220(14) 0.0219(13) 0.0249(15) -0.0116(12) 0.0080(12) -0.0121(11) C14 0.0367(18) 0.0330(16) 0.047(2) -0.0263(15) 0.0243(16) -0.0214(14) C37 0.047(2) 0.0469(19) 0.039(2) -0.0267(16) 0.0257(16) -0.0389(17) C19 0.0332(16) 0.0220(14) 0.0337(18) -0.0104(13) 0.0028(14) -0.0111(13) C39 0.0381(18) 0.0347(17) 0.052(2) -0.0141(16) 0.0152(16) -0.0277(15) C30 0.057(2) 0.0293(16) 0.0247(16) -0.0147(13) 0.0182(15) -0.0319(16) C13 0.0340(16) 0.0310(15) 0.0329(18) -0.0189(14) 0.0183(14) -0.0217(14) C24 0.0234(14) 0.0221(13) 0.0265(16) -0.0115(12) 0.0043(12) -0.0153(12) C3 0.0301(15) 0.0194(13) 0.0252(16) -0.0119(12) 0.0095(12) -0.0116(12) C7 0.0212(13) 0.0213(13) 0.0246(15) -0.0123(12) 0.0082(11) -0.0122(11) C21 0.0301(16) 0.0244(15) 0.0417(19) -0.0191(14) -0.0010(14) -0.0099(13) C2 0.0378(17) 0.0158(13) 0.0264(16) -0.0089(12) 0.0076(13) -0.0121(12) C38 0.0400(19) 0.0401(18) 0.058(2) -0.0285(17) 0.0305(17) -0.0321(16) C27 0.0352(17) 0.0202(14) 0.045(2) -0.0085(14) -0.0102(15) -0.0125(13) C6 0.0279(15) 0.0211(13) 0.0208(15) -0.0113(11) 0.0088(12) -0.0167(12) C40 0.045(2) 0.0400(18) 0.0329(18) -0.0139(15) 0.0127(15) -0.0323(16) C41 0.0366(17) 0.0327(16) 0.0327(17) -0.0188(14) 0.0169(14) -0.0266(14) C15 0.0292(17) 0.0287(16) 0.055(2) -0.0226(16) 0.0195(16) -0.0167(14) C4 0.0315(15) 0.0161(13) 0.0262(16) -0.0089(11) 0.0068(12) -0.0099(12) C33 0.088(3) 0.051(2) 0.037(2) -0.0247(18) 0.034(2) -0.058(2) C8 0.0268(15) 0.0294(15) 0.0253(16) -0.0166(13) 0.0117(12) -0.0197(13) C18 0.0248(14) 0.0212(13) 0.0255(16) -0.0110(12) 0.0090(12) -0.0129(12) C31 0.067(2) 0.0268(16) 0.0300(18) -0.0146(14) 0.0184(16) -0.0307(16) C1 0.0434(18) 0.0178(14) 0.0305(17) -0.0084(12) 0.0066(14) -0.0106(13) C1L 0.054(2) 0.0397(19) 0.0317(19) -0.0239(16) 0.0251(17) -0.0352(17) C16 0.0262(15) 0.0278(15) 0.044(2) -0.0144(14) 0.0112(14) -0.0168(13) C5 0.0456(18) 0.0212(14) 0.0226(16) -0.0096(12) 0.0096(13) -0.0193(13) C34 0.067(2) 0.049(2) 0.0311(18) -0.0211(16) 0.0224(17) -0.0477(19) C22 0.0256(15) 0.0189(13) 0.0286(16) -0.0104(12) 0.0041(12) -0.0106(12) C35 0.056(2) 0.0399(17) 0.0231(16) -0.0209(14) 0.0195(15) -0.0376(17) C36 0.0367(17) 0.0342(16) 0.0329(17) -0.0170(14) 0.0192(14) -0.0294(14) C9 0.0293(15) 0.0257(14) 0.0213(15) -0.0091(12) 0.0027(12) -0.0165(12) C2L 0.0422(19) 0.0352(17) 0.042(2) -0.0187(16) 0.0119(16) -0.0188(15) C10 0.0235(14) 0.0218(13) 0.0267(16) -0.0121(12) 0.0048(12) -0.0134(12) C25 0.0244(14) 0.0251(14) 0.0275(16) -0.0142(12) 0.0038(12) -0.0113(12) C26 0.0265(15) 0.0230(14) 0.043(2) -0.0189(14) 0.0044(14) -0.0096(12) C32 0.090(3) 0.0351(18) 0.035(2) -0.0175(16) 0.027(2) -0.045(2) Cl40 0.0527(5) 0.0930(7) 0.0537(6) -0.0573(6) 0.0371(5) -0.0529(5) N1A 0.025(3) 0.029(3) 0.034(3) -0.010(2) 0.007(2) -0.015(3) C1A 0.029(4) 0.025(4) 0.022(4) -0.017(3) 0.005(3) -0.001(3) C2S 0.029(3) 0.044(4) 0.057(5) -0.023(4) 0.003(3) -0.012(3) N1S 0.025(3) 0.035(3) 0.035(3) -0.007(2) 0.001(2) -0.007(2) C2A 0.035(4) 0.026(3) 0.033(4) -0.008(3) -0.004(3) -0.009(3) C1S 0.018(3) 0.036(3) 0.028(3) -0.007(3) 0.003(2) -0.001(3) C2B 0.088(4) 0.046(3) 0.053(3) -0.005(3) 0.027(3) -0.003(3) C1B 0.088(4) 0.046(3) 0.053(3) -0.005(3) 0.027(3) -0.003(3) N1B 0.088(4) 0.046(3) 0.053(3) -0.005(3) 0.027(3) -0.003(3) _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 Co3 N5 1.865(2) . ? Co3 N2 1.910(2) . ? Co3 N1 1.950(2) . ? Co3 N4 2.025(2) . ? Co3 Co2 2.2971(5) . ? Co3 Fe1 2.5348(6) . ? Co2 N6 1.855(2) . ? Co2 N3 1.919(2) . ? Co2 N1 1.925(2) . ? Co2 N4 2.001(2) . ? Co2 Fe1 2.5253(6) . ? Fe1 N2 2.068(2) . ? Fe1 N3 2.088(2) . ? Fe1 N1L 2.129(3) . ? Fe1 Cl40 2.2348(9) . ? N1L C1L 1.136(4) . ? N6 C35 1.390(4) . ? N6 C36 1.433(4) . ? N5 C23 1.384(4) . ? N5 C24 1.420(3) . ? N4 C11 1.431(3) . ? N4 C12 1.434(3) . ? N1 C6 1.422(3) . ? N1 C3 1.461(3) . ? N2 C18 1.429(3) . ? N2 C4 1.490(3) . ? N3 C30 1.418(3) . ? N3 C5 1.473(4) . ? C12 C17 1.388(4) . ? C12 C13 1.397(4) . ? C20 C19 1.388(4) . ? C20 C21 1.393(4) . ? C20 H20 0.9500 . ? C28 C27 1.383(4) . ? C28 C29 1.382(4) . ? C28 H28 0.9500 . ? C17 C16 1.388(4) . ? C17 H17 0.9500 . ? C29 C24 1.389(4) . ? C29 H29 0.9500 . ? C11 C10 1.385(4) . ? C11 C6 1.408(4) . ? C23 C22 1.408(4) . ? C23 C18 1.420(4) . ? C14 C15 1.371(5) . ? C14 C13 1.392(4) . ? C14 H14 0.9500 . ? C37 C38 1.383(5) . ? C37 C36 1.392(4) . ? C37 H37 0.9500 . ? C19 C18 1.382(4) . ? C19 H19 0.9500 . ? C39 C38 1.386(5) . ? C39 C40 1.392(4) . ? C39 H39 0.9500 . ? C30 C31 1.398(4) . ? C30 C35 1.406(5) . ? C13 H13 0.9500 . ? C24 C25 1.401(4) . ? C3 C2 1.521(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C7 C6 1.384(4) . ? C7 C8 1.387(4) . ? C7 H7 0.9500 . ? C21 C22 1.375(4) . ? C21 H21 0.9500 . ? C2 C5 1.531(4) . ? C2 C4 1.541(4) . ? C2 C1 1.547(4) . ? C38 H38 0.9500 . ? C27 C26 1.382(4) . ? C27 H27 0.9500 . ? C40 C41 1.384(4) . ? C40 H40 0.9500 . ? C41 C36 1.391(4) . ? C41 H41 0.9500 . ? C15 C16 1.392(4) . ? C15 H15 0.9500 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C33 C32 1.380(6) . ? C33 C34 1.396(5) . ? C33 H33 0.9500 . ? C8 C9 1.385(4) . ? C8 H8 0.9500 . ? C31 C32 1.385(4) . ? C31 H31 0.9500 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C1L C2L 1.449(5) . ? C16 H16 0.9500 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C34 C35 1.406(4) . ? C34 H34 0.9500 . ? C22 H22 0.9500 . ? C9 C10 1.400(4) . ? C9 H9 0.9500 . ? C2L H2LA 0.9800 . ? C2L H2LB 0.9800 . ? C2L H2LC 0.9800 . ? C10 H10 0.9500 . ? C25 C26 1.382(4) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C32 H32 0.9500 . ? N1A C1A 1.187(9) . ? C1A C2A 1.411(9) . ? C2S C1S 1.462(9) . ? C2S H2SA 0.9800 . ? C2S H2SB 0.9800 . ? C2S H2SC 0.9800 . ? N1S C1S 1.143(8) . ? C2A H2AA 0.9800 . ? C2A H2AB 0.9800 . ? C2A H2AC 0.9800 . ? C2B C1B 1.387(12) . ? C2B H2BA 0.9800 . ? C2B H2BB 0.9800 . ? C2B H2BC 0.9800 . ? C1B N1B 1.111(14) . ? 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 N5 Co3 N2 85.99(9) . . ? N5 Co3 N1 148.73(9) . . ? N2 Co3 N1 97.75(10) . . ? N5 Co3 N4 111.59(9) . . ? N2 Co3 N4 156.02(9) . . ? N1 Co3 N4 75.92(9) . . ? N5 Co3 Co2 155.99(7) . . ? N2 Co3 Co2 102.78(7) . . ? N1 Co3 Co2 53.13(6) . . ? N4 Co3 Co2 54.73(6) . . ? N5 Co3 Fe1 108.27(7) . . ? N2 Co3 Fe1 53.22(7) . . ? N1 Co3 Fe1 98.48(7) . . ? N4 Co3 Fe1 104.22(6) . . ? Co2 Co3 Fe1 62.790(17) . . ? N6 Co2 N3 85.04(11) . . ? N6 Co2 N1 160.97(9) . . ? N3 Co2 N1 95.78(10) . . ? N6 Co2 N4 108.85(10) . . ? N3 Co2 N4 157.15(10) . . ? N1 Co2 N4 77.04(9) . . ? N6 Co2 Co3 144.23(7) . . ? N3 Co2 Co3 102.43(7) . . ? N1 Co2 Co3 54.16(6) . . ? N4 Co2 Co3 55.69(7) . . ? N6 Co2 Fe1 96.34(8) . . ? N3 Co2 Fe1 53.96(7) . . ? N1 Co2 Fe1 99.50(7) . . ? N4 Co2 Fe1 105.28(7) . . ? Co3 Co2 Fe1 63.214(16) . . ? N2 Fe1 N3 97.89(9) . . ? N2 Fe1 N1L 92.24(10) . . ? N3 Fe1 N1L 92.35(10) . . ? N2 Fe1 Cl40 135.31(6) . . ? N3 Fe1 Cl40 125.18(7) . . ? N1L Fe1 Cl40 96.86(8) . . ? N2 Fe1 Co2 91.17(7) . . ? N3 Fe1 Co2 48.02(7) . . ? N1L Fe1 Co2 140.28(7) . . ? Cl40 Fe1 Co2 108.07(3) . . ? N2 Fe1 Co3 47.72(7) . . ? N3 Fe1 Co3 90.40(6) . . ? N1L Fe1 Co3 139.80(8) . . ? Cl40 Fe1 Co3 113.90(4) . . ? Co2 Fe1 Co3 53.996(15) . . ? C1L N1L Fe1 171.4(3) . . ? C35 N6 C36 116.4(2) . . ? C35 N6 Co2 114.8(2) . . ? C36 N6 Co2 128.39(19) . . ? C23 N5 C24 120.7(2) . . ? C23 N5 Co3 114.12(17) . . ? C24 N5 Co3 124.54(18) . . ? C11 N4 C12 117.5(2) . . ? C11 N4 Co2 109.49(16) . . ? C12 N4 Co2 123.54(17) . . ? C11 N4 Co3 98.37(16) . . ? C12 N4 Co3 127.94(17) . . ? Co2 N4 Co3 69.57(8) . . ? C6 N1 C3 116.0(2) . . ? C6 N1 Co2 111.62(17) . . ? C3 N1 Co2 124.88(17) . . ? C6 N1 Co3 100.60(15) . . ? C3 N1 Co3 121.63(18) . . ? Co2 N1 Co3 72.70(7) . . ? C18 N2 C4 112.8(2) . . ? C18 N2 Co3 111.27(17) . . ? C4 N2 Co3 123.60(18) . . ? C18 N2 Fe1 115.12(16) . . ? C4 N2 Fe1 110.78(15) . . ? Co3 N2 Fe1 79.06(9) . . ? C30 N3 C5 114.7(2) . . ? C30 N3 Co2 111.9(2) . . ? C5 N3 Co2 124.75(18) . . ? C30 N3 Fe1 107.15(17) . . ? C5 N3 Fe1 113.41(17) . . ? Co2 N3 Fe1 78.02(8) . . ? C17 C12 C13 119.1(3) . . ? C17 C12 N4 121.8(2) . . ? C13 C12 N4 119.1(3) . . ? C19 C20 C21 119.9(3) . . ? C19 C20 H20 120.0 . . ? C21 C20 H20 120.0 . . ? C27 C28 C29 120.4(3) . . ? C27 C28 H28 119.8 . . ? C29 C28 H28 119.8 . . ? C16 C17 C12 120.8(3) . . ? C16 C17 H17 119.6 . . ? C12 C17 H17 119.6 . . ? C28 C29 C24 120.6(3) . . ? C28 C29 H29 119.7 . . ? C24 C29 H29 119.7 . . ? C10 C11 C6 119.5(2) . . ? C10 C11 N4 128.7(2) . . ? C6 C11 N4 111.2(2) . . ? N5 C23 C22 127.1(2) . . ? N5 C23 C18 114.6(2) . . ? C22 C23 C18 118.1(3) . . ? C15 C14 C13 121.0(3) . . ? C15 C14 H14 119.5 . . ? C13 C14 H14 119.5 . . ? C38 C37 C36 120.3(3) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 119.9 . . ? C18 C19 C20 119.8(3) . . ? C18 C19 H19 120.1 . . ? C20 C19 H19 120.1 . . ? C38 C39 C40 119.7(3) . . ? C38 C39 H39 120.2 . . ? C40 C39 H39 120.2 . . ? C31 C30 C35 120.7(3) . . ? C31 C30 N3 125.7(3) . . ? C35 C30 N3 113.6(3) . . ? C14 C13 C12 119.6(3) . . ? C14 C13 H13 120.2 . . ? C12 C13 H13 120.2 . . ? C29 C24 C25 118.8(3) . . ? C29 C24 N5 118.2(2) . . ? C25 C24 N5 122.8(3) . . ? N1 C3 C2 114.0(2) . . ? N1 C3 H3A 108.7 . . ? C2 C3 H3A 108.7 . . ? N1 C3 H3B 108.7 . . ? C2 C3 H3B 108.7 . . ? H3A C3 H3B 107.6 . . ? C6 C7 C8 119.3(2) . . ? C6 C7 H7 120.4 . . ? C8 C7 H7 120.4 . . ? C22 C21 C20 120.9(3) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C3 C2 C5 111.9(2) . . ? C3 C2 C4 112.8(2) . . ? C5 C2 C4 113.1(2) . . ? C3 C2 C1 106.5(2) . . ? C5 C2 C1 106.5(2) . . ? C4 C2 C1 105.3(2) . . ? C37 C38 C39 120.3(3) . . ? C37 C38 H38 119.8 . . ? C39 C38 H38 119.8 . . ? C26 C27 C28 119.4(3) . . ? C26 C27 H27 120.3 . . ? C28 C27 H27 120.3 . . ? C7 C6 C11 120.7(3) . . ? C7 C6 N1 127.6(2) . . ? C11 C6 N1 111.4(2) . . ? C41 C40 C39 120.0(3) . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C40 C41 C36 120.4(3) . . ? C40 C41 H41 119.8 . . ? C36 C41 H41 119.8 . . ? C14 C15 C16 119.7(3) . . ? C14 C15 H15 120.2 . . ? C16 C15 H15 120.2 . . ? N2 C4 C2 116.7(2) . . ? N2 C4 H4A 108.1 . . ? C2 C4 H4A 108.1 . . ? N2 C4 H4B 108.1 . . ? C2 C4 H4B 108.1 . . ? H4A C4 H4B 107.3 . . ? C32 C33 C34 121.7(3) . . ? C32 C33 H33 119.2 . . ? C34 C33 H33 119.2 . . ? C9 C8 C7 120.5(2) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C19 C18 C23 120.8(2) . . ? C19 C18 N2 125.4(2) . . ? C23 C18 N2 113.8(2) . . ? C32 C31 C30 119.5(4) . . ? C32 C31 H31 120.2 . . ? C30 C31 H31 120.2 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1L C1L C2L 177.8(3) . . ? C17 C16 C15 119.8(3) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? N3 C5 C2 115.5(2) . . ? N3 C5 H5A 108.4 . . ? C2 C5 H5A 108.4 . . ? N3 C5 H5B 108.4 . . ? C2 C5 H5B 108.4 . . ? H5A C5 H5B 107.5 . . ? C33 C34 C35 118.8(4) . . ? C33 C34 H34 120.6 . . ? C35 C34 H34 120.6 . . ? C21 C22 C23 120.2(3) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? N6 C35 C34 126.4(3) . . ? N6 C35 C30 114.3(3) . . ? C34 C35 C30 119.2(3) . . ? C37 C36 C41 119.3(3) . . ? C37 C36 N6 120.9(3) . . ? C41 C36 N6 119.8(3) . . ? C8 C9 C10 120.4(3) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? C1L C2L H2LA 109.5 . . ? C1L C2L H2LB 109.5 . . ? H2LA C2L H2LB 109.5 . . ? C1L C2L H2LC 109.5 . . ? H2LA C2L H2LC 109.5 . . ? H2LB C2L H2LC 109.5 . . ? C11 C10 C9 119.4(3) . . ? C11 C10 H10 120.3 . . ? C9 C10 H10 120.3 . . ? C26 C25 C24 119.9(3) . . ? C26 C25 H25 120.0 . . ? C24 C25 H25 120.0 . . ? C27 C26 C25 120.8(3) . . ? C27 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? C31 C32 C33 120.0(3) . . ? C31 C32 H32 120.0 . . ? C33 C32 H32 120.0 . . ? N1A C1A C2A 175.8(7) . . ? C1S C2S H2SA 109.5 . . ? C1S C2S H2SB 109.5 . . ? H2SA C2S H2SB 109.5 . . ? C1S C2S H2SC 109.5 . . ? H2SA C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? N1S C1S C2S 179.3(7) . . ? C1B C2B H2BA 109.5 . . ? C1B C2B H2BB 109.5 . . ? H2BA C2B H2BB 109.5 . . ? C1B C2B H2BC 109.5 . . ? H2BA C2B H2BC 109.5 . . ? H2BB C2B H2BC 109.5 . . ? N1B C1B C2B 176.2(12) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.711 _refine_diff_density_min -0.959 _refine_diff_density_rms 0.077 #=============the end of compound FeCo2LClacn=================== #============compound Fe2Co4L2Cl2================================ data_Fe2Co4L2Cl2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C139 H129 Cl2 Co4 Fe2 N12' _chemical_formula_weight 2385.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 18.098(3) _cell_length_b 19.088(3) _cell_length_c 19.350(3) _cell_angle_alpha 74.295(2) _cell_angle_beta 67.153(2) _cell_angle_gamma 80.516(2) _cell_volume 5916.7(14) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 31028 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 25.0625 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.339 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2482 _exptl_absorpt_coefficient_mu 0.889 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6750 _exptl_absorpt_correction_T_max 0.9653 _exptl_absorpt_process_details 'SADABS (Bruker AXS, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 64238 _diffrn_reflns_av_R_equivalents 0.0670 _diffrn_reflns_av_sigmaI/netI 0.0762 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 25.09 _reflns_number_total 20900 _reflns_number_gt 14762 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'XP' _computing_publication_material 'XCIF' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; #start Validation Reply Form _vrf_DIFMX01_Fe2Co4L2Cl2 ; PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 3.018 Test value = 2.700 RESPONSE: The large residual density peaks are outside the main residue and likely due to solvent too disordered to locate. They do not impact the structure of the main residue. ; _vrf_PLAT097_Fe2Co4L2Cl2 ; PROBLEM: Large Reported Max. (Positive) Residual Density 3.02 eA-3 RESPONSE: The large residual density peaks are outside the main residue and likely due to solvent too disordered to locate. They do not impact the structure of the main residue. ; _vrf_PLAT250_Fe2Co4L2Cl2 ; PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.5 RESPONSE: The solvent molecules are extremely disordered, but do not impact the main residue. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1466P)^2^+46.3412P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20900 _refine_ls_number_parameters 1191 _refine_ls_number_restraints 540 _refine_ls_R_factor_all 0.1372 _refine_ls_R_factor_gt 0.1009 _refine_ls_wR_factor_ref 0.2914 _refine_ls_wR_factor_gt 0.2636 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_restrained_S_all 1.078 _refine_ls_shift/su_max 0.029 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1A C 0.4456(5) 0.0639(5) 0.6420(5) 0.0328(19) Uani 1 1 d . . . H1AA H 0.4692 0.0157 0.6330 0.049 Uiso 1 1 calc R . . H1AB H 0.3893 0.0601 0.6768 0.049 Uiso 1 1 calc R . . H1AC H 0.4755 0.0824 0.6654 0.049 Uiso 1 1 calc R . . C1B C -0.0519(5) 0.3756(5) 0.6441(5) 0.0316(19) Uani 1 1 d . . . H1BA H -0.0649 0.4284 0.6359 0.047 Uiso 1 1 calc R . . H1BB H -0.0234 0.3603 0.6802 0.047 Uiso 1 1 calc R . . H1BC H -0.1016 0.3503 0.6653 0.047 Uiso 1 1 calc R . . C2A C 0.4499(5) 0.1168(4) 0.5647(5) 0.0242(17) Uani 1 1 d . . . C2B C 0.0021(5) 0.3563(4) 0.5665(5) 0.0252(17) Uani 1 1 d . . . C3A C 0.5386(5) 0.1169(4) 0.5117(4) 0.0226(16) Uani 1 1 d . . . H3AA H 0.5698 0.1327 0.5363 0.027 Uiso 1 1 calc R . . H3AB H 0.5585 0.0664 0.5063 0.027 Uiso 1 1 calc R . . C3B C -0.0478(4) 0.3772(4) 0.5147(5) 0.0243(17) Uani 1 1 d . . . H3BA H -0.0966 0.3494 0.5400 0.029 Uiso 1 1 calc R . . H3BB H -0.0653 0.4297 0.5099 0.029 Uiso 1 1 calc R . . C4A C 0.3987(5) 0.0860(4) 0.5339(4) 0.0216(16) Uani 1 1 d . . . H4AA H 0.4163 0.0339 0.5353 0.026 Uiso 1 1 calc R . . H4AB H 0.3422 0.0881 0.5699 0.026 Uiso 1 1 calc R . . C4B C 0.0763(4) 0.3995(4) 0.5352(4) 0.0191(15) Uani 1 1 d . . . H4BA H 0.0580 0.4510 0.5369 0.023 Uiso 1 1 calc R . . H4BB H 0.1059 0.3815 0.5709 0.023 Uiso 1 1 calc R . . C5A C 0.4166(5) 0.1912(4) 0.5830(4) 0.0215(16) Uani 1 1 d . . . H5AA H 0.3597 0.1872 0.6180 0.026 Uiso 1 1 calc R . . H5AB H 0.4463 0.2028 0.6116 0.026 Uiso 1 1 calc R . . C5B C 0.0209(4) 0.2731(4) 0.5849(4) 0.0212(16) Uani 1 1 d . . . H5BA H 0.0513 0.2618 0.6199 0.025 Uiso 1 1 calc R . . H5BB H -0.0307 0.2498 0.6136 0.025 Uiso 1 1 calc R . . C6A C 0.6358(4) 0.1726(4) 0.3880(5) 0.0251(17) Uani 1 1 d . . . C6B C -0.0520(5) 0.3751(4) 0.3908(5) 0.0241(17) Uani 1 1 d . . . C7A C 0.7025(5) 0.1424(4) 0.4072(5) 0.0286(18) Uani 1 1 d . . . H7A H 0.6969 0.1085 0.4548 0.034 Uiso 1 1 calc R . . C7B C -0.1341(5) 0.3965(4) 0.4105(5) 0.0281(18) Uani 1 1 d . . . H7B H -0.1641 0.4099 0.4581 0.034 Uiso 1 1 calc R . . C8A C 0.7789(5) 0.1637(5) 0.3537(6) 0.037(2) Uani 1 1 d . . . H8A H 0.8253 0.1433 0.3654 0.044 Uiso 1 1 calc R . . C8B C -0.1706(5) 0.3977(5) 0.3585(6) 0.037(2) Uani 1 1 d . . . H8B H -0.2260 0.4129 0.3707 0.044 Uiso 1 1 calc R . . C9A C 0.7874(5) 0.2125(5) 0.2862(6) 0.040(2) Uani 1 1 d . . . H9A H 0.8395 0.2266 0.2519 0.048 Uiso 1 1 calc R . . C9B C -0.1280(5) 0.3771(5) 0.2899(6) 0.040(2) Uani 1 1 d . . . H9B H -0.1550 0.3767 0.2566 0.047 Uiso 1 1 calc R . . C10A C 0.7203(5) 0.2426(5) 0.2661(5) 0.0323(19) Uani 1 1 d . . . H10A H 0.7264 0.2773 0.2190 0.039 Uiso 1 1 calc R . . C10B C -0.0440(6) 0.3565(5) 0.2680(6) 0.040(2) Uani 1 1 d . . . H10B H -0.0141 0.3431 0.2204 0.049 Uiso 1 1 calc R . . C11A C 0.6446(5) 0.2202(4) 0.3167(5) 0.0264(17) Uani 1 1 d . . . C11B C -0.0075(4) 0.3568(4) 0.3198(5) 0.0259(18) Uani 1 1 d . . . C12A C 0.5646(5) 0.2908(4) 0.2398(4) 0.0246(17) Uani 1 1 d . . . C12B C 0.1320(4) 0.3211(4) 0.2416(5) 0.0253(17) Uani 1 1 d . . . C13A C 0.5024(4) 0.3461(4) 0.2416(5) 0.0232(16) Uani 1 1 d . . . H13A H 0.4637 0.3525 0.2899 0.028 Uiso 1 1 calc R . . C13B C 0.1917(5) 0.2662(5) 0.2443(5) 0.0267(17) Uani 1 1 d . . . H13B H 0.1936 0.2392 0.2927 0.032 Uiso 1 1 calc R . . C14A C 0.4966(5) 0.3910(5) 0.1751(5) 0.036(2) Uani 1 1 d . . . H14A H 0.4549 0.4287 0.1779 0.043 Uiso 1 1 calc R . . C14B C 0.2493(5) 0.2500(6) 0.1765(6) 0.039(2) Uani 1 1 d . . . H14B H 0.2892 0.2113 0.1792 0.047 Uiso 1 1 calc R . . C15A C 0.5512(6) 0.3818(6) 0.1040(6) 0.047(3) Uani 1 1 d . . . H15A H 0.5480 0.4136 0.0579 0.057 Uiso 1 1 calc R . . C15B C 0.2484(6) 0.2895(6) 0.1066(6) 0.045(2) Uani 1 1 d . . . H15B H 0.2879 0.2789 0.0606 0.054 Uiso 1 1 calc R . . C16A C 0.6107(6) 0.3252(6) 0.1011(5) 0.045(2) Uani 1 1 d . . . H16A H 0.6474 0.3172 0.0527 0.054 Uiso 1 1 calc R . . C16B C 0.1877(6) 0.3469(6) 0.1033(5) 0.044(2) Uani 1 1 d . . . H16B H 0.1858 0.3741 0.0550 0.053 Uiso 1 1 calc R . . C17A C 0.6166(5) 0.2817(5) 0.1665(5) 0.035(2) Uani 1 1 d . . . H17A H 0.6577 0.2434 0.1629 0.042 Uiso 1 1 calc R . . C17B C 0.1330(5) 0.3625(5) 0.1691(5) 0.036(2) Uani 1 1 d . . . H17B H 0.0943 0.4023 0.1664 0.044 Uiso 1 1 calc R . . C18A C 0.3624(4) 0.0830(4) 0.4260(5) 0.0189(16) Uani 1 1 d . . . C18B C 0.1934(4) 0.4493(4) 0.4268(5) 0.0194(15) Uani 1 1 d . . . C19A C 0.2989(5) 0.0384(4) 0.4712(5) 0.0259(17) Uani 1 1 d . . . H19A H 0.2753 0.0341 0.5253 0.031 Uiso 1 1 calc R . . C19B C 0.2247(4) 0.4740(4) 0.4709(5) 0.0225(16) Uani 1 1 d . . . H19B H 0.2089 0.4545 0.5248 0.027 Uiso 1 1 calc R . . C20A C 0.2704(5) 0.0000(4) 0.4346(5) 0.0286(19) Uani 1 1 d . . . H20A H 0.2275 -0.0308 0.4643 0.034 Uiso 1 1 calc R . . C20B C 0.2798(4) 0.5283(4) 0.4337(5) 0.0262(18) Uani 1 1 d . . . H20B H 0.3002 0.5468 0.4632 0.031 Uiso 1 1 calc R . . C21A C 0.3048(5) 0.0069(4) 0.3554(5) 0.030(2) Uani 1 1 d . . . H21A H 0.2858 -0.0203 0.3319 0.036 Uiso 1 1 calc R . . C21B C 0.3047(4) 0.5551(4) 0.3559(5) 0.0265(18) Uani 1 1 d . . . H21B H 0.3422 0.5918 0.3321 0.032 Uiso 1 1 calc R . . C22A C 0.3661(5) 0.0527(4) 0.3103(5) 0.0285(18) Uani 1 1 d . . . H22A H 0.3884 0.0581 0.2560 0.034 Uiso 1 1 calc R . . C22B C 0.2756(5) 0.5292(4) 0.3111(5) 0.0252(17) Uani 1 1 d . . . H22B H 0.2937 0.5475 0.2568 0.030 Uiso 1 1 calc R . . C23A C 0.3952(4) 0.0912(4) 0.3467(5) 0.0198(16) Uani 1 1 d . . . C23B C 0.2190(4) 0.4754(4) 0.3472(4) 0.0204(16) Uani 1 1 d . . . C24A C 0.4914(6) 0.1492(5) 0.2267(5) 0.034(2) Uani 1 1 d . . . C24B C 0.2107(5) 0.4694(4) 0.2289(5) 0.0284(18) Uani 1 1 d . . . C25A C 0.4508(7) 0.2077(7) 0.1860(6) 0.056(2) Uani 1 1 d . . . H25A H 0.4068 0.2368 0.2129 0.067 Uiso 1 1 calc R . . C25B C 0.2830(5) 0.4370(5) 0.1871(5) 0.036(2) Uani 1 1 d . . . H25B H 0.3110 0.4004 0.2137 0.043 Uiso 1 1 calc R . . C26A C 0.4782(7) 0.2193(7) 0.1073(6) 0.056(2) Uani 1 1 d . . . H26A H 0.4505 0.2555 0.0799 0.067 Uiso 1 1 calc R . . C26B C 0.3151(6) 0.4570(6) 0.1076(6) 0.047(2) Uani 1 1 d . . . H26B H 0.3645 0.4340 0.0800 0.056 Uiso 1 1 calc R . . C27A C 0.5441(8) 0.1805(8) 0.0666(7) 0.066(3) Uani 1 1 d . . . H27A H 0.5637 0.1919 0.0119 0.079 Uiso 1 1 calc R . . C27B C 0.2754(7) 0.5098(6) 0.0689(6) 0.050(3) Uani 1 1 d . . . H27B H 0.2972 0.5239 0.0143 0.060 Uiso 1 1 calc R . . C28A C 0.5814(9) 0.1246(8) 0.1063(7) 0.071(4) Uani 1 1 d . . . H28A H 0.6248 0.0957 0.0784 0.085 Uiso 1 1 calc R . . C28B C 0.2030(7) 0.5432(6) 0.1094(6) 0.048(3) Uani 1 1 d . . . H28B H 0.1764 0.5805 0.0820 0.058 Uiso 1 1 calc R . . C29A C 0.5571(7) 0.1094(6) 0.1867(6) 0.054(3) Uani 1 1 d . . . H29A H 0.5852 0.0725 0.2129 0.064 Uiso 1 1 calc R . . C29B C 0.1691(6) 0.5230(5) 0.1887(6) 0.042(2) Uani 1 1 d . . . H29B H 0.1187 0.5449 0.2157 0.051 Uiso 1 1 calc R . . C30A C 0.3985(4) 0.3220(4) 0.5381(4) 0.0178(15) Uani 1 1 d . . . C30B C 0.0702(4) 0.1618(4) 0.5413(4) 0.0203(15) Uani 1 1 d . . . C31A C 0.3442(4) 0.3326(4) 0.6088(5) 0.0238(17) Uani 1 1 d . . . H31A H 0.3148 0.2932 0.6455 0.029 Uiso 1 1 calc R . . C31B C 0.0702(5) 0.1204(4) 0.6125(5) 0.0281(18) Uani 1 1 d . . . H31B H 0.0710 0.1439 0.6497 0.034 Uiso 1 1 calc R . . C32A C 0.3326(5) 0.4010(5) 0.6262(5) 0.0274(18) Uani 1 1 d . . . H32A H 0.2963 0.4081 0.6751 0.033 Uiso 1 1 calc R . . C32B C 0.0690(5) 0.0447(4) 0.6299(5) 0.0317(19) Uani 1 1 d . . . H32B H 0.0680 0.0165 0.6789 0.038 Uiso 1 1 calc R . . C33A C 0.3746(5) 0.4586(4) 0.5712(5) 0.0245(17) Uani 1 1 d . . . H33A H 0.3663 0.5052 0.5827 0.029 Uiso 1 1 calc R . . C33B C 0.0692(5) 0.0113(4) 0.5743(5) 0.033(2) Uani 1 1 d . . . H33B H 0.0681 -0.0403 0.5861 0.039 Uiso 1 1 calc R . . C34A C 0.4281(4) 0.4492(4) 0.5001(5) 0.0215(16) Uani 1 1 d . . . H34A H 0.4563 0.4891 0.4630 0.026 Uiso 1 1 calc R . . C34B C 0.0710(4) 0.0510(4) 0.5020(5) 0.0236(17) Uani 1 1 d . . . H34B H 0.0717 0.0270 0.4647 0.028 Uiso 1 1 calc R . . C35A C 0.4406(4) 0.3802(4) 0.4826(4) 0.0174(15) Uani 1 1 d . . . C35B C 0.0719(4) 0.1265(4) 0.4850(5) 0.0216(16) Uani 1 1 d . . . C36A C 0.5426(4) 0.4151(4) 0.3539(4) 0.0178(15) Uani 1 1 d . . . C36B C 0.0679(5) 0.1481(4) 0.3563(5) 0.0236(16) Uani 1 1 d . . . C37A C 0.5038(5) 0.4772(4) 0.3209(5) 0.0278(18) Uani 1 1 d . . . H37A H 0.4469 0.4840 0.3413 0.033 Uiso 1 1 calc R . . C37B C 0.1315(5) 0.1004(4) 0.3237(5) 0.0314(19) Uani 1 1 d . . . H37B H 0.1719 0.0835 0.3454 0.038 Uiso 1 1 calc R . . C38A C 0.5475(6) 0.5285(5) 0.2590(5) 0.034(2) Uani 1 1 d . . . H38A H 0.5206 0.5710 0.2382 0.041 Uiso 1 1 calc R . . C38B C 0.1357(6) 0.0781(5) 0.2610(5) 0.039(2) Uani 1 1 d . . . H38B H 0.1789 0.0452 0.2397 0.047 Uiso 1 1 calc R . . C39A C 0.6300(6) 0.5185(5) 0.2272(5) 0.038(2) Uani 1 1 d . . . H39A H 0.6598 0.5532 0.1837 0.045 Uiso 1 1 calc R . . C39B C 0.0780(6) 0.1025(5) 0.2277(6) 0.042(2) Uani 1 1 d . . . H39B H 0.0816 0.0866 0.1840 0.050 Uiso 1 1 calc R . . C40A C 0.6693(5) 0.4570(5) 0.2593(5) 0.0309(19) Uani 1 1 d . . . H40A H 0.7262 0.4504 0.2380 0.037 Uiso 1 1 calc R . . C40B C 0.0151(5) 0.1503(5) 0.2591(5) 0.036(2) Uani 1 1 d . . . H40B H -0.0245 0.1679 0.2364 0.044 Uiso 1 1 calc R . . C41A C 0.6259(5) 0.4054(4) 0.3222(4) 0.0232(16) Uani 1 1 d . . . H41A H 0.6532 0.3636 0.3436 0.028 Uiso 1 1 calc R . . C41B C 0.0099(5) 0.1725(4) 0.3238(5) 0.0251(17) Uani 1 1 d . . . H41B H -0.0338 0.2046 0.3458 0.030 Uiso 1 1 calc R . . N1A N 0.5535(4) 0.1641(3) 0.4353(4) 0.0201(13) Uani 1 1 d . . . N1B N -0.0057(4) 0.3639(3) 0.4380(4) 0.0203(13) Uani 1 1 d . . . N2A N 0.4001(4) 0.1214(3) 0.4559(4) 0.0194(13) Uani 1 1 d . . . N2B N 0.1336(4) 0.3981(3) 0.4568(4) 0.0197(13) Uani 1 1 d . . . N3A N 0.4203(3) 0.2537(3) 0.5163(3) 0.0164(12) Uani 1 1 d . . . N3B N 0.0667(3) 0.2385(3) 0.5192(4) 0.0210(13) Uani 1 1 d . . . N4A N 0.5680(4) 0.2465(3) 0.3101(4) 0.0218(13) Uani 1 1 d . . . N4B N 0.0744(4) 0.3354(3) 0.3132(4) 0.0210(13) Uani 1 1 d . . . N5A N 0.4612(4) 0.1332(4) 0.3091(4) 0.0242(14) Uani 1 1 d . . . N5B N 0.1799(4) 0.4495(3) 0.3105(4) 0.0234(14) Uani 1 1 d . . . N6A N 0.4986(4) 0.3603(3) 0.4166(3) 0.0172(12) Uani 1 1 d . . . N6B N 0.0636(4) 0.1752(3) 0.4194(4) 0.0201(13) Uani 1 1 d . . . Cl1 Cl 0.30307(11) 0.28168(10) 0.35822(11) 0.0235(4) Uani 1 1 d . . . Cl2 Cl 0.23162(10) 0.23876(10) 0.54912(10) 0.0217(4) Uani 1 1 d . . . Fe1A Fe 0.36439(6) 0.23118(5) 0.44934(6) 0.0161(2) Uani 1 1 d . . . Fe1B Fe 0.17334(6) 0.29032(5) 0.45092(6) 0.0171(2) Uani 1 1 d . . . Co2A Co 0.50515(6) 0.26242(5) 0.41760(6) 0.0181(2) Uani 1 1 d . . . Co2B Co 0.05644(6) 0.27266(5) 0.42034(6) 0.0192(2) Uani 1 1 d . . . Co3A Co 0.49233(6) 0.16706(5) 0.37356(6) 0.0186(2) Uani 1 1 d . . . Co3B Co 0.10211(6) 0.38718(5) 0.37561(6) 0.0186(2) Uani 1 1 d . . . C1E C 0.5476(8) 0.6909(8) 0.0931(6) 0.105(6) Uani 1 1 d G . . H1E H 0.5920 0.7155 0.0873 0.126 Uiso 1 1 calc R . . C2E C 0.4696(11) 0.7184(5) 0.1281(7) 0.113(7) Uani 1 1 d G . . H2E H 0.4607 0.7618 0.1463 0.136 Uiso 1 1 calc R . . C3E C 0.4047(7) 0.6825(8) 0.1366(6) 0.119(7) Uani 1 1 d G . . H3E H 0.3514 0.7013 0.1605 0.143 Uiso 1 1 calc R . . C4E C 0.4177(7) 0.6191(7) 0.1101(6) 0.093(5) Uani 1 1 d G . . H4E H 0.3734 0.5945 0.1159 0.112 Uiso 1 1 calc R . . C5E C 0.4957(9) 0.5916(5) 0.0751(5) 0.088(5) Uani 1 1 d G . . H5E H 0.5047 0.5483 0.0570 0.105 Uiso 1 1 calc R . . C6E C 0.5606(6) 0.6275(8) 0.0666(5) 0.107(7) Uani 1 1 d G . . H6E H 0.6139 0.6087 0.0427 0.128 Uiso 1 1 calc R . . C1G C 0.2165(6) 0.0429(7) 0.7100(5) 0.102(2) Uani 1 1 d GU . . H1G H 0.2052 0.0475 0.6649 0.122 Uiso 1 1 calc R . . C2G C 0.2372(6) -0.0254(6) 0.7489(7) 0.102(2) Uani 1 1 d GU . . H2G H 0.2400 -0.0674 0.7304 0.122 Uiso 1 1 calc R . . C3G C 0.2536(6) -0.0322(6) 0.8149(6) 0.102(2) Uani 1 1 d GU . . H3G H 0.2677 -0.0789 0.8415 0.122 Uiso 1 1 calc R . . C4G C 0.2495(6) 0.0292(7) 0.8421(5) 0.102(2) Uani 1 1 d GU . . H4G H 0.2608 0.0246 0.8872 0.122 Uiso 1 1 calc R . . C5G C 0.2289(6) 0.0975(6) 0.8032(7) 0.102(2) Uani 1 1 d GU . . H5G H 0.2260 0.1395 0.8217 0.122 Uiso 1 1 calc R . . C6G C 0.2124(6) 0.1044(6) 0.7371(6) 0.102(2) Uani 1 1 d GU . . H6G H 0.1983 0.1510 0.7105 0.122 Uiso 1 1 calc R . . C1F C 0.1667(4) 0.7792(3) 0.4579(4) 0.049(3) Uani 1 1 d G . . H1F H 0.1645 0.7519 0.5076 0.059 Uiso 1 1 calc R . . C2F C 0.1289(4) 0.8489(3) 0.4492(3) 0.043(2) Uani 1 1 d G . . H2F H 0.1008 0.8692 0.4929 0.052 Uiso 1 1 calc R . . C3F C 0.1322(4) 0.8888(3) 0.3765(4) 0.046(2) Uani 1 1 d G . . H3F H 0.1064 0.9364 0.3706 0.056 Uiso 1 1 calc R . . C4F C 0.1733(5) 0.8592(4) 0.3126(3) 0.060(3) Uani 1 1 d G . . H4F H 0.1755 0.8865 0.2629 0.072 Uiso 1 1 calc R . . C5F C 0.2111(4) 0.7895(4) 0.3213(4) 0.068(4) Uani 1 1 d G . . H5F H 0.2391 0.7692 0.2775 0.082 Uiso 1 1 calc R . . C6F C 0.2078(4) 0.7496(3) 0.3939(5) 0.059(3) Uani 1 1 d G . . H6F H 0.2336 0.7020 0.3999 0.070 Uiso 1 1 calc R . . C1D C 0.1131(5) 0.4024(5) 0.7248(4) 0.070(3) Uani 1 1 d GU . . H1D H 0.1460 0.4331 0.6793 0.084 Uiso 1 1 calc R . . C2D C 0.1182(5) 0.3277(5) 0.7308(5) 0.070(3) Uani 1 1 d GU . . H2D H 0.1545 0.3073 0.6892 0.084 Uiso 1 1 calc R . . C3D C 0.0701(6) 0.2827(4) 0.7974(6) 0.087(4) Uani 1 1 d GU . . H3D H 0.0735 0.2316 0.8014 0.104 Uiso 1 1 calc R . . C4D C 0.0170(6) 0.3125(5) 0.8581(5) 0.110(4) Uani 1 1 d GU . . H4D H -0.0159 0.2817 0.9037 0.132 Uiso 1 1 calc R . . C5D C 0.0119(6) 0.3872(6) 0.8522(5) 0.110(4) Uani 1 1 d GU . . H5D H -0.0244 0.4075 0.8937 0.132 Uiso 1 1 calc R . . C6D C 0.0600(6) 0.4321(4) 0.7856(6) 0.087(4) Uani 1 1 d GU . . H6D H 0.0566 0.4832 0.7815 0.104 Uiso 1 1 calc R . . C1J C 0.2120(9) 0.8104(8) 0.0230(5) 0.103(3) Uani 0.75 1 d PGU . . H1J H 0.2443 0.8150 -0.0300 0.123 Uiso 0.75 1 calc PR . . C2J C 0.2199(9) 0.7472(7) 0.0765(7) 0.103(3) Uani 0.75 1 d PGU . . H2J H 0.2576 0.7086 0.0602 0.123 Uiso 0.75 1 calc PR . . C3J C 0.1726(10) 0.7405(7) 0.1540(7) 0.103(3) Uani 0.75 1 d PGU . . H3J H 0.1780 0.6973 0.1906 0.123 Uiso 0.75 1 calc PR . . C4J C 0.1175(9) 0.7970(8) 0.1779(5) 0.103(3) Uani 0.75 1 d PGU . . H4J H 0.0851 0.7924 0.2309 0.123 Uiso 0.75 1 calc PR . . C5J C 0.1095(9) 0.8603(7) 0.1244(7) 0.103(3) Uani 0.75 1 d PGU . . H5J H 0.0718 0.8989 0.1408 0.123 Uiso 0.75 1 calc PR . . C6J C 0.1568(10) 0.8670(7) 0.0469(7) 0.103(3) Uani 0.75 1 d PGU . . H6J H 0.1514 0.9102 0.0103 0.123 Uiso 0.75 1 calc PR . . C1L C 0.7479(12) 0.7069(9) 0.1489(9) 0.099(4) Uani 0.65 1 d PGU A 1 H1L H 0.7704 0.6630 0.1726 0.118 Uiso 0.65 1 calc PR A 1 C2L C 0.6745(11) 0.7378(10) 0.1907(7) 0.099(4) Uani 0.65 1 d PGU A 1 H2L H 0.6468 0.7151 0.2429 0.118 Uiso 0.65 1 calc PR A 1 C3L C 0.6416(10) 0.8020(10) 0.1559(9) 0.099(4) Uani 0.65 1 d PGU A 1 H3L H 0.5914 0.8232 0.1845 0.118 Uiso 0.65 1 calc PR A 1 C4L C 0.6821(12) 0.8353(9) 0.0795(10) 0.099(4) Uani 0.65 1 d PGU A 1 H4L H 0.6596 0.8791 0.0557 0.118 Uiso 0.65 1 calc PR A 1 C5L C 0.7554(11) 0.8043(10) 0.0377(7) 0.099(4) Uani 0.65 1 d PGU A 1 H5L H 0.7831 0.8271 -0.0146 0.118 Uiso 0.65 1 calc PR A 1 C6L C 0.7884(10) 0.7401(10) 0.0724(9) 0.099(4) Uani 0.65 1 d PGU A 1 H6L H 0.8385 0.7190 0.0439 0.118 Uiso 0.65 1 calc PR A 1 C1C C 0.4207(4) 0.7854(3) 0.3265(3) 0.058(3) Uani 1 1 d G . . H1C H 0.4257 0.8244 0.2827 0.069 Uiso 1 1 calc R . . C2C C 0.4652(4) 0.7195(4) 0.3182(3) 0.050(3) Uani 1 1 d G . . H2C H 0.5006 0.7135 0.2686 0.060 Uiso 1 1 calc R . . C3C C 0.4580(3) 0.6625(3) 0.3824(3) 0.040(2) Uani 1 1 d G . . H3C H 0.4884 0.6175 0.3767 0.048 Uiso 1 1 calc R . . C4C C 0.4062(3) 0.6714(3) 0.4549(3) 0.033(2) Uani 1 1 d G . . H4C H 0.4012 0.6325 0.4988 0.039 Uiso 1 1 calc R . . C5C C 0.3616(3) 0.7373(3) 0.4633(3) 0.043(2) Uani 1 1 d G . . H5C H 0.3262 0.7434 0.5128 0.052 Uiso 1 1 calc R . . C6C C 0.3689(4) 0.7943(3) 0.3991(4) 0.047(3) Uani 1 1 d G . . H6C H 0.3385 0.8393 0.4048 0.056 Uiso 1 1 calc R . . C1Y C 0.713(7) 0.797(5) 0.048(6) 0.090(19) Uani 0.10 1 d PGU B 3 H1Y H 0.7494 0.7560 0.0355 0.109 Uiso 0.10 1 calc PR B 3 C2Y C 0.681(7) 0.806(6) 0.123(5) 0.090(19) Uani 0.10 1 d PGU B 3 H2Y H 0.6950 0.7719 0.1619 0.109 Uiso 0.10 1 calc PR B 3 C3Y C 0.627(7) 0.866(6) 0.140(4) 0.090(19) Uani 0.10 1 d PGU B 3 H3Y H 0.6049 0.8719 0.1915 0.109 Uiso 0.10 1 calc PR B 3 C4Y C 0.606(6) 0.916(5) 0.083(6) 0.090(19) Uani 0.10 1 d PGU B 3 H4Y H 0.5692 0.9562 0.0948 0.109 Uiso 0.10 1 calc PR B 3 C5Y C 0.638(7) 0.906(5) 0.008(5) 0.090(19) Uani 0.10 1 d PGU B 3 H5Y H 0.6236 0.9403 -0.0316 0.109 Uiso 0.10 1 calc PR B 3 C6Y C 0.692(7) 0.847(6) -0.010(5) 0.090(19) Uani 0.10 1 d PGU B 3 H6Y H 0.7137 0.8403 -0.0613 0.109 Uiso 0.10 1 calc PR B 3 C1 C 0.1702(10) 0.5408(12) 0.9237(8) 0.138(4) Uani 0.75 1 d PGU C 1 H1 H 0.2131 0.5044 0.9229 0.165 Uiso 0.75 1 calc PR C 1 C2 C 0.0972(12) 0.5226(10) 0.9276(8) 0.138(4) Uani 0.75 1 d PGU C 1 H2 H 0.0902 0.4738 0.9294 0.165 Uiso 0.75 1 calc PR C 1 C3 C 0.0345(9) 0.5758(13) 0.9287(8) 0.138(4) Uani 0.75 1 d PGU C 1 H3 H -0.0154 0.5634 0.9314 0.165 Uiso 0.75 1 calc PR C 1 C4 C 0.0449(10) 0.6472(12) 0.9260(10) 0.138(4) Uani 0.75 1 d PGU C 1 H4 H 0.0020 0.6836 0.9268 0.165 Uiso 0.75 1 calc PR C 1 C5 C 0.1179(13) 0.6654(10) 0.9221(11) 0.138(4) Uani 0.75 1 d PGU C 1 H5 H 0.1249 0.7142 0.9202 0.165 Uiso 0.75 1 calc PR C 1 C6 C 0.1806(9) 0.6122(14) 0.9209(9) 0.138(4) Uani 0.75 1 d PGU C 1 H6 H 0.2305 0.6246 0.9183 0.165 Uiso 0.75 1 calc PR C 1 C1K C 0.4060(17) 1.0528(11) 0.0991(15) 0.123(5) Uani 0.50 1 d PGU D 1 H1K H 0.4226 1.0967 0.1010 0.147 Uiso 0.50 1 calc PR D 1 C2K C 0.3257(16) 1.0467(11) 0.1130(17) 0.123(5) Uani 0.50 1 d PGU D 1 H2K H 0.2874 1.0865 0.1244 0.147 Uiso 0.50 1 calc PR D 1 C3K C 0.3014(14) 0.9824(14) 0.1103(17) 0.123(5) Uani 0.50 1 d PGU D 1 H3K H 0.2465 0.9783 0.1198 0.147 Uiso 0.50 1 calc PR D 1 C4K C 0.3573(17) 0.9243(11) 0.0937(15) 0.123(5) Uani 0.50 1 d PGU D 1 H4K H 0.3407 0.8803 0.0918 0.147 Uiso 0.50 1 calc PR D 1 C5K C 0.4376(16) 0.9304(11) 0.0798(15) 0.123(5) Uani 0.50 1 d PGU D 1 H5K H 0.4759 0.8906 0.0684 0.147 Uiso 0.50 1 calc PR D 1 C6K C 0.4619(14) 0.9946(14) 0.0825(15) 0.123(5) Uani 0.50 1 d PGU D 1 H6K H 0.5168 0.9988 0.0730 0.147 Uiso 0.50 1 calc PR D 1 C1Z C 0.708(3) 0.747(3) 0.161(3) 0.108(12) Uani 0.25 1 d PGU E 2 H1Z H 0.7280 0.7057 0.1910 0.129 Uiso 0.25 1 calc PR E 2 C2Z C 0.644(3) 0.791(3) 0.197(2) 0.108(12) Uani 0.25 1 d PGU E 2 H2Z H 0.6199 0.7808 0.2519 0.129 Uiso 0.25 1 calc PR E 2 C3Z C 0.615(3) 0.852(3) 0.154(3) 0.108(12) Uani 0.25 1 d PGU E 2 H3Z H 0.5708 0.8821 0.1782 0.129 Uiso 0.25 1 calc PR E 2 C4Z C 0.650(3) 0.867(3) 0.074(3) 0.108(12) Uani 0.25 1 d PGU E 2 H4Z H 0.6299 0.9081 0.0438 0.129 Uiso 0.25 1 calc PR E 2 C5Z C 0.714(3) 0.822(4) 0.037(2) 0.108(12) Uani 0.25 1 d PGU E 2 H5Z H 0.7380 0.8329 -0.0171 0.129 Uiso 0.25 1 calc PR E 2 C6Z C 0.743(3) 0.762(3) 0.081(3) 0.108(12) Uani 0.25 1 d PGU E 2 H6Z H 0.7871 0.7317 0.0565 0.129 Uiso 0.25 1 calc PR E 2 C1X C 0.146(3) 0.639(3) 0.923(3) 0.138(4) Uani 0.25 1 d PGU F 2 H1X H 0.1863 0.5995 0.9217 0.165 Uiso 0.25 1 calc PR F 2 C2X C 0.076(4) 0.630(3) 0.913(3) 0.138(4) Uani 0.25 1 d PGU F 2 H2X H 0.0686 0.5856 0.9051 0.165 Uiso 0.25 1 calc PR F 2 C3X C 0.018(3) 0.688(4) 0.915(3) 0.138(4) Uani 0.25 1 d PGU F 2 H3X H -0.0300 0.6821 0.9081 0.165 Uiso 0.25 1 calc PR F 2 C4X C 0.029(3) 0.753(3) 0.926(3) 0.138(4) Uani 0.25 1 d PGU F 2 H4X H -0.0109 0.7925 0.9277 0.165 Uiso 0.25 1 calc PR F 2 C5X C 0.099(4) 0.762(3) 0.936(2) 0.138(4) Uani 0.25 1 d PGU F 2 H5X H 0.1068 0.8064 0.9442 0.165 Uiso 0.25 1 calc PR F 2 C6X C 0.158(3) 0.704(4) 0.935(3) 0.138(4) Uani 0.25 1 d PGU F 2 H6X H 0.2055 0.7099 0.9412 0.165 Uiso 0.25 1 calc PR F 2 C1W C 0.663(2) -0.0487(13) 0.8978(19) 0.135(7) Uani 0.50 1 d PGU G 2 H1W H 0.6696 -0.1000 0.9029 0.162 Uiso 0.50 1 calc PR G 2 C2W C 0.7183(16) -0.0138(18) 0.9088(18) 0.135(7) Uani 0.50 1 d PGU G 2 H2W H 0.7620 -0.0413 0.9214 0.162 Uiso 0.50 1 calc PR G 2 C3W C 0.7094(17) 0.0613(19) 0.9012(16) 0.135(7) Uani 0.50 1 d PGU G 2 H3W H 0.7469 0.0851 0.9087 0.162 Uiso 0.50 1 calc PR G 2 C4W C 0.646(2) 0.1015(13) 0.8827(16) 0.135(7) Uani 0.50 1 d PGU G 2 H4W H 0.6395 0.1529 0.8775 0.162 Uiso 0.50 1 calc PR G 2 C5W C 0.5907(15) 0.0667(18) 0.8717(16) 0.135(7) Uani 0.50 1 d PGU G 2 H5W H 0.5471 0.0942 0.8591 0.162 Uiso 0.50 1 calc PR G 2 C6W C 0.5997(17) -0.0085(19) 0.8793(17) 0.135(7) Uani 0.50 1 d PGU G 2 H6W H 0.5622 -0.0323 0.8718 0.162 Uiso 0.50 1 calc PR G 2 C1V C 0.0521(16) 0.8903(18) 0.8810(15) 0.254(12) Uani 0.75 1 d PG H 3 H1V H 0.0944 0.8742 0.8396 0.305 Uiso 0.75 1 calc PR H 3 C2V C 0.0410(16) 0.9637(16) 0.8828(15) 0.254(12) Uani 0.75 1 d PG H 3 H2V H 0.0756 0.9978 0.8426 0.305 Uiso 0.75 1 calc PR H 3 C3V C -0.0210(18) 0.9874(14) 0.9433(18) 0.254(12) Uani 0.75 1 d PG H 3 H3V H -0.0286 1.0375 0.9445 0.305 Uiso 0.75 1 calc PR H 3 C4V C -0.0717(15) 0.9376(18) 1.0021(15) 0.254(12) Uani 0.75 1 d PG H 3 H4V H -0.1140 0.9537 1.0435 0.305 Uiso 0.75 1 calc PR H 3 C5V C -0.0605(16) 0.8642(16) 1.0004(16) 0.254(12) Uani 0.75 1 d PG H 3 H5V H -0.0952 0.8302 1.0406 0.305 Uiso 0.75 1 calc PR H 3 C6V C 0.0014(19) 0.8406(14) 0.9398(19) 0.254(12) Uani 0.75 1 d PG H 3 H6V H 0.0090 0.7904 0.9387 0.305 Uiso 0.75 1 calc PR H 3 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 C1A 0.038(5) 0.029(5) 0.034(5) -0.003(4) -0.020(4) 0.004(4) C1B 0.025(4) 0.033(5) 0.034(5) -0.008(4) -0.010(4) 0.005(4) C2A 0.030(4) 0.012(4) 0.033(4) -0.001(3) -0.015(4) -0.003(3) C2B 0.023(4) 0.020(4) 0.029(4) -0.003(3) -0.008(3) -0.001(3) C3A 0.026(4) 0.019(4) 0.027(4) -0.006(3) -0.016(3) 0.007(3) C3B 0.018(4) 0.017(4) 0.037(5) -0.003(3) -0.012(3) 0.005(3) C4A 0.024(4) 0.013(4) 0.027(4) -0.003(3) -0.010(3) -0.001(3) C4B 0.021(4) 0.012(3) 0.024(4) -0.005(3) -0.007(3) -0.004(3) C5A 0.027(4) 0.017(4) 0.023(4) 0.000(3) -0.015(3) -0.002(3) C5B 0.019(4) 0.019(4) 0.020(4) -0.002(3) -0.002(3) 0.000(3) C6A 0.012(4) 0.021(4) 0.044(5) -0.015(4) -0.009(3) 0.001(3) C6B 0.024(4) 0.019(4) 0.034(5) -0.002(3) -0.019(4) 0.000(3) C7A 0.022(4) 0.014(4) 0.051(5) -0.006(4) -0.018(4) 0.004(3) C7B 0.017(4) 0.022(4) 0.047(5) -0.013(4) -0.014(4) 0.011(3) C8A 0.017(4) 0.027(5) 0.072(7) -0.012(4) -0.021(4) 0.003(3) C8B 0.015(4) 0.036(5) 0.065(6) -0.014(4) -0.022(4) 0.007(4) C9A 0.020(4) 0.032(5) 0.068(7) -0.012(5) -0.015(4) -0.004(4) C9B 0.033(5) 0.042(5) 0.058(6) -0.021(5) -0.030(5) 0.008(4) C10A 0.024(4) 0.026(4) 0.044(5) -0.007(4) -0.010(4) 0.000(3) C10B 0.047(6) 0.025(4) 0.075(7) -0.016(4) -0.048(5) 0.005(4) C11A 0.022(4) 0.022(4) 0.039(5) -0.016(4) -0.012(4) 0.004(3) C11B 0.016(4) 0.025(4) 0.039(5) 0.001(3) -0.018(4) -0.004(3) C12A 0.022(4) 0.030(4) 0.026(4) -0.014(3) -0.007(3) -0.005(3) C12B 0.016(4) 0.029(4) 0.033(4) -0.006(3) -0.008(3) -0.009(3) C13A 0.015(4) 0.032(4) 0.029(4) -0.012(3) -0.010(3) -0.003(3) C13B 0.019(4) 0.032(4) 0.034(5) -0.007(4) -0.013(4) -0.008(3) C14A 0.026(4) 0.051(6) 0.030(5) 0.001(4) -0.013(4) -0.011(4) C14B 0.016(4) 0.058(6) 0.047(6) -0.029(5) -0.001(4) -0.006(4) C15A 0.042(6) 0.064(7) 0.036(5) 0.000(5) -0.017(5) -0.014(5) C15B 0.037(5) 0.066(7) 0.035(5) -0.020(5) -0.006(4) -0.012(5) C16A 0.047(6) 0.060(7) 0.025(5) -0.011(4) -0.003(4) -0.015(5) C16B 0.051(6) 0.060(7) 0.022(5) -0.002(4) -0.012(4) -0.023(5) C17A 0.024(4) 0.043(5) 0.034(5) -0.017(4) 0.001(4) -0.006(4) C17B 0.034(5) 0.035(5) 0.047(6) -0.006(4) -0.022(4) -0.008(4) C18A 0.018(4) 0.006(3) 0.040(5) -0.004(3) -0.019(3) 0.001(3) C18B 0.015(4) 0.007(3) 0.037(4) -0.009(3) -0.010(3) 0.003(3) C19A 0.023(4) 0.016(4) 0.045(5) -0.008(3) -0.017(4) -0.003(3) C19B 0.022(4) 0.018(4) 0.031(4) -0.009(3) -0.012(3) 0.002(3) C20A 0.023(4) 0.011(4) 0.060(6) -0.005(4) -0.027(4) 0.002(3) C20B 0.017(4) 0.021(4) 0.048(5) -0.015(4) -0.015(4) 0.003(3) C21A 0.028(4) 0.015(4) 0.061(6) -0.013(4) -0.030(4) 0.007(3) C21B 0.015(4) 0.018(4) 0.048(5) -0.013(4) -0.010(4) 0.001(3) C22A 0.025(4) 0.025(4) 0.043(5) -0.016(4) -0.019(4) 0.006(3) C22B 0.023(4) 0.015(4) 0.034(5) 0.003(3) -0.013(4) 0.001(3) C23A 0.016(4) 0.009(3) 0.038(5) -0.005(3) -0.015(3) 0.000(3) C23B 0.014(4) 0.017(4) 0.034(4) -0.009(3) -0.012(3) 0.003(3) C24A 0.044(5) 0.036(5) 0.030(5) -0.016(4) -0.011(4) -0.012(4) C24B 0.031(4) 0.026(4) 0.029(4) 0.001(3) -0.010(4) -0.017(4) C25A 0.053(5) 0.095(6) 0.029(4) 0.000(4) -0.021(3) -0.037(5) C25B 0.026(5) 0.049(6) 0.031(5) -0.006(4) -0.006(4) -0.011(4) C26A 0.053(5) 0.095(6) 0.029(4) 0.000(4) -0.021(3) -0.037(5) C26B 0.042(6) 0.059(7) 0.043(6) -0.011(5) -0.016(5) -0.014(5) C27A 0.085(9) 0.081(9) 0.033(6) -0.005(6) -0.021(6) -0.022(7) C27B 0.053(6) 0.062(7) 0.025(5) -0.004(5) 0.000(5) -0.023(5) C28A 0.087(10) 0.075(9) 0.041(7) -0.027(6) -0.001(6) -0.011(7) C28B 0.059(7) 0.049(6) 0.040(6) 0.003(5) -0.028(5) -0.006(5) C29A 0.062(7) 0.046(6) 0.044(6) -0.013(5) -0.012(5) 0.005(5) C29B 0.050(6) 0.038(5) 0.039(5) -0.006(4) -0.018(5) -0.007(4) C30A 0.017(4) 0.020(4) 0.022(4) -0.007(3) -0.013(3) 0.000(3) C30B 0.015(4) 0.018(4) 0.029(4) -0.002(3) -0.008(3) -0.008(3) C31A 0.018(4) 0.022(4) 0.036(5) -0.011(3) -0.012(3) -0.002(3) C31B 0.027(4) 0.025(4) 0.038(5) 0.001(3) -0.022(4) -0.007(3) C32A 0.019(4) 0.033(5) 0.035(5) -0.019(4) -0.009(4) 0.002(3) C32B 0.037(5) 0.022(4) 0.037(5) 0.008(4) -0.022(4) -0.009(4) C33A 0.027(4) 0.015(4) 0.038(5) -0.013(3) -0.015(4) 0.001(3) C33B 0.026(4) 0.017(4) 0.055(6) -0.003(4) -0.017(4) -0.003(3) C34A 0.022(4) 0.013(4) 0.037(5) -0.007(3) -0.017(4) 0.000(3) C34B 0.019(4) 0.017(4) 0.038(5) -0.004(3) -0.014(3) -0.003(3) C35A 0.013(3) 0.022(4) 0.025(4) -0.009(3) -0.014(3) 0.003(3) C35B 0.008(3) 0.023(4) 0.033(4) -0.003(3) -0.008(3) -0.003(3) C36A 0.017(4) 0.017(4) 0.022(4) -0.007(3) -0.008(3) 0.000(3) C36B 0.021(4) 0.022(4) 0.030(4) -0.002(3) -0.014(3) -0.002(3) C37A 0.031(4) 0.024(4) 0.031(4) -0.011(3) -0.014(4) 0.009(3) C37B 0.030(4) 0.021(4) 0.045(5) -0.009(4) -0.017(4) 0.006(3) C38A 0.046(5) 0.023(4) 0.031(5) -0.004(4) -0.014(4) 0.001(4) C38B 0.039(5) 0.030(5) 0.043(6) -0.012(4) -0.011(4) 0.007(4) C39A 0.046(6) 0.031(5) 0.031(5) 0.001(4) -0.010(4) -0.012(4) C39B 0.053(6) 0.037(5) 0.039(5) -0.012(4) -0.019(5) -0.001(5) C40A 0.023(4) 0.036(5) 0.030(5) -0.001(4) -0.007(4) -0.010(4) C40B 0.034(5) 0.037(5) 0.043(5) -0.010(4) -0.020(4) 0.001(4) C41A 0.026(4) 0.023(4) 0.025(4) -0.006(3) -0.013(3) -0.002(3) C41B 0.021(4) 0.018(4) 0.036(5) -0.003(3) -0.010(4) -0.005(3) N1A 0.018(3) 0.017(3) 0.027(3) -0.005(3) -0.011(3) 0.001(2) N1B 0.016(3) 0.018(3) 0.028(3) -0.007(3) -0.007(3) -0.002(2) N2A 0.017(3) 0.015(3) 0.026(3) -0.006(3) -0.007(3) -0.002(2) N2B 0.016(3) 0.017(3) 0.030(4) -0.007(3) -0.012(3) 0.000(2) N3A 0.017(3) 0.014(3) 0.024(3) -0.010(2) -0.011(3) 0.004(2) N3B 0.013(3) 0.023(3) 0.027(3) -0.003(3) -0.007(3) -0.002(2) N4A 0.013(3) 0.023(3) 0.026(3) -0.005(3) -0.003(3) -0.003(3) N4B 0.022(3) 0.012(3) 0.031(4) -0.001(3) -0.015(3) -0.003(2) N5A 0.022(3) 0.024(3) 0.029(4) -0.007(3) -0.012(3) -0.002(3) N5B 0.019(3) 0.022(3) 0.034(4) -0.004(3) -0.016(3) -0.001(3) N6A 0.018(3) 0.014(3) 0.023(3) -0.005(2) -0.012(3) 0.001(2) N6B 0.016(3) 0.016(3) 0.031(4) -0.007(3) -0.011(3) -0.001(2) Cl1 0.0172(9) 0.0261(9) 0.0262(10) -0.0045(8) -0.0101(8) 0.0043(7) Cl2 0.0170(8) 0.0250(9) 0.0241(9) -0.0044(7) -0.0092(7) -0.0017(7) Fe1A 0.0144(5) 0.0118(5) 0.0259(6) -0.0058(4) -0.0111(4) 0.0018(4) Fe1B 0.0132(5) 0.0125(5) 0.0262(6) -0.0039(4) -0.0086(4) 0.0005(4) Co2A 0.0159(5) 0.0143(5) 0.0282(6) -0.0077(4) -0.0118(4) 0.0024(4) Co2B 0.0146(5) 0.0145(5) 0.0302(6) -0.0047(4) -0.0109(4) 0.0007(4) Co3A 0.0160(5) 0.0153(5) 0.0283(6) -0.0083(4) -0.0109(4) 0.0015(4) Co3B 0.0157(5) 0.0146(5) 0.0270(6) -0.0039(4) -0.0103(4) -0.0002(4) C1E 0.122(16) 0.143(18) 0.051(9) 0.025(10) -0.051(10) -0.044(13) C2E 0.20(2) 0.088(12) 0.089(13) -0.016(10) -0.086(15) -0.020(15) C3E 0.144(19) 0.143(19) 0.076(12) -0.042(12) -0.039(12) 0.001(15) C4E 0.116(14) 0.119(14) 0.044(8) 0.010(8) -0.024(9) -0.067(12) C5E 0.127(15) 0.100(12) 0.037(7) 0.002(7) -0.029(9) -0.044(11) C6E 0.113(15) 0.144(18) 0.039(8) -0.014(9) -0.021(8) 0.025(13) C1G 0.055(3) 0.142(6) 0.089(5) -0.019(4) -0.007(3) -0.014(4) C2G 0.055(3) 0.142(6) 0.089(5) -0.019(4) -0.007(3) -0.014(4) C3G 0.055(3) 0.142(6) 0.089(5) -0.019(4) -0.007(3) -0.014(4) C4G 0.055(3) 0.142(6) 0.089(5) -0.019(4) -0.007(3) -0.014(4) C5G 0.055(3) 0.142(6) 0.089(5) -0.019(4) -0.007(3) -0.014(4) C6G 0.055(3) 0.142(6) 0.089(5) -0.019(4) -0.007(3) -0.014(4) C1F 0.030(5) 0.031(5) 0.084(8) -0.004(5) -0.023(5) -0.006(4) C2F 0.025(5) 0.033(5) 0.079(8) -0.024(5) -0.018(5) -0.001(4) C3F 0.043(6) 0.034(5) 0.068(7) -0.014(5) -0.024(5) -0.003(4) C4F 0.055(7) 0.071(8) 0.055(7) -0.010(6) -0.020(6) -0.016(6) C5F 0.044(7) 0.074(9) 0.098(11) -0.054(8) -0.014(7) -0.008(6) C6F 0.031(5) 0.032(6) 0.115(11) -0.029(6) -0.023(6) 0.000(4) C1D 0.060(7) 0.099(7) 0.058(6) -0.010(6) -0.033(5) -0.011(7) C2D 0.050(7) 0.108(8) 0.065(6) -0.028(6) -0.033(5) 0.006(6) C3D 0.078(9) 0.080(8) 0.094(9) -0.007(6) -0.042(7) 0.022(6) C4D 0.083(7) 0.111(7) 0.088(7) -0.004(6) -0.002(5) 0.017(7) C5D 0.083(7) 0.111(7) 0.088(7) -0.004(6) -0.002(5) 0.017(7) C6D 0.071(9) 0.102(9) 0.082(8) -0.012(6) -0.034(6) 0.010(7) C1J 0.110(7) 0.098(6) 0.065(5) -0.003(4) -0.011(5) 0.007(5) C2J 0.110(7) 0.098(6) 0.065(5) -0.003(4) -0.011(5) 0.007(5) C3J 0.110(7) 0.098(6) 0.065(5) -0.003(4) -0.011(5) 0.007(5) C4J 0.110(7) 0.098(6) 0.065(5) -0.003(4) -0.011(5) 0.007(5) C5J 0.110(7) 0.098(6) 0.065(5) -0.003(4) -0.011(5) 0.007(5) C6J 0.110(7) 0.098(6) 0.065(5) -0.003(4) -0.011(5) 0.007(5) C1L 0.128(11) 0.118(10) 0.060(6) 0.009(6) -0.043(7) -0.062(9) C2L 0.128(11) 0.118(10) 0.060(6) 0.009(6) -0.043(7) -0.062(9) C3L 0.128(11) 0.118(10) 0.060(6) 0.009(6) -0.043(7) -0.062(9) C4L 0.128(11) 0.118(10) 0.060(6) 0.009(6) -0.043(7) -0.062(9) C5L 0.128(11) 0.118(10) 0.060(6) 0.009(6) -0.043(7) -0.062(9) C6L 0.128(11) 0.118(10) 0.060(6) 0.009(6) -0.043(7) -0.062(9) C1C 0.069(8) 0.048(7) 0.069(8) 0.012(6) -0.051(7) -0.015(6) C2C 0.057(7) 0.056(7) 0.040(6) -0.007(5) -0.019(5) -0.012(5) C3C 0.044(5) 0.032(5) 0.050(6) -0.007(4) -0.025(5) -0.005(4) C4C 0.035(5) 0.028(4) 0.049(6) -0.005(4) -0.031(4) -0.007(4) C5C 0.035(5) 0.045(6) 0.068(7) -0.030(5) -0.029(5) 0.005(4) C6C 0.037(5) 0.036(5) 0.086(8) -0.018(5) -0.041(6) 0.006(4) C1Y 0.10(4) 0.10(4) 0.08(3) -0.01(3) -0.05(3) -0.02(3) C2Y 0.10(4) 0.10(4) 0.08(3) -0.01(3) -0.05(3) -0.02(3) C3Y 0.10(4) 0.10(4) 0.08(3) -0.01(3) -0.05(3) -0.02(3) C4Y 0.10(4) 0.10(4) 0.08(3) -0.01(3) -0.05(3) -0.02(3) C5Y 0.10(4) 0.10(4) 0.08(3) -0.01(3) -0.05(3) -0.02(3) C6Y 0.10(4) 0.10(4) 0.08(3) -0.01(3) -0.05(3) -0.02(3) C1 0.104(6) 0.239(9) 0.056(4) -0.007(6) -0.024(5) -0.032(7) C2 0.104(6) 0.239(9) 0.056(4) -0.007(6) -0.024(5) -0.032(7) C3 0.104(6) 0.239(9) 0.056(4) -0.007(6) -0.024(5) -0.032(7) C4 0.104(6) 0.239(9) 0.056(4) -0.007(6) -0.024(5) -0.032(7) C5 0.104(6) 0.239(9) 0.056(4) -0.007(6) -0.024(5) -0.032(7) C6 0.104(6) 0.239(9) 0.056(4) -0.007(6) -0.024(5) -0.032(7) C1K 0.176(12) 0.096(8) 0.096(8) -0.053(7) -0.020(9) -0.032(9) C2K 0.176(12) 0.096(8) 0.096(8) -0.053(7) -0.020(9) -0.032(9) C3K 0.176(12) 0.096(8) 0.096(8) -0.053(7) -0.020(9) -0.032(9) C4K 0.176(12) 0.096(8) 0.096(8) -0.053(7) -0.020(9) -0.032(9) C5K 0.176(12) 0.096(8) 0.096(8) -0.053(7) -0.020(9) -0.032(9) C6K 0.176(12) 0.096(8) 0.096(8) -0.053(7) -0.020(9) -0.032(9) C1Z 0.09(2) 0.17(3) 0.076(17) -0.028(19) -0.038(16) -0.05(2) C2Z 0.09(2) 0.17(3) 0.076(17) -0.028(19) -0.038(16) -0.05(2) C3Z 0.09(2) 0.17(3) 0.076(17) -0.028(19) -0.038(16) -0.05(2) C4Z 0.09(2) 0.17(3) 0.076(17) -0.028(19) -0.038(16) -0.05(2) C5Z 0.09(2) 0.17(3) 0.076(17) -0.028(19) -0.038(16) -0.05(2) C6Z 0.09(2) 0.17(3) 0.076(17) -0.028(19) -0.038(16) -0.05(2) C1X 0.104(6) 0.239(9) 0.056(4) -0.007(6) -0.024(5) -0.032(7) C2X 0.104(6) 0.239(9) 0.056(4) -0.007(6) -0.024(5) -0.032(7) C3X 0.104(6) 0.239(9) 0.056(4) -0.007(6) -0.024(5) -0.032(7) C4X 0.104(6) 0.239(9) 0.056(4) -0.007(6) -0.024(5) -0.032(7) C5X 0.104(6) 0.239(9) 0.056(4) -0.007(6) -0.024(5) -0.032(7) C6X 0.104(6) 0.239(9) 0.056(4) -0.007(6) -0.024(5) -0.032(7) C1W 0.113(14) 0.155(17) 0.112(12) -0.043(13) -0.002(11) -0.021(12) C2W 0.113(14) 0.155(17) 0.112(12) -0.043(13) -0.002(11) -0.021(12) C3W 0.113(14) 0.155(17) 0.112(12) -0.043(13) -0.002(11) -0.021(12) C4W 0.113(14) 0.155(17) 0.112(12) -0.043(13) -0.002(11) -0.021(12) C5W 0.113(14) 0.155(17) 0.112(12) -0.043(13) -0.002(11) -0.021(12) C6W 0.113(14) 0.155(17) 0.112(12) -0.043(13) -0.002(11) -0.021(12) C1V 0.154(16) 0.23(2) 0.22(2) 0.028(19) 0.045(12) -0.016(17) C2V 0.154(16) 0.23(2) 0.22(2) 0.028(19) 0.045(12) -0.016(17) C3V 0.154(16) 0.23(2) 0.22(2) 0.028(19) 0.045(12) -0.016(17) C4V 0.154(16) 0.23(2) 0.22(2) 0.028(19) 0.045(12) -0.016(17) C5V 0.154(16) 0.23(2) 0.22(2) 0.028(19) 0.045(12) -0.016(17) C6V 0.154(16) 0.23(2) 0.22(2) 0.028(19) 0.045(12) -0.016(17) _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 C1A C2A 1.544(11) . ? C1A H1AA 0.9800 . ? C1A H1AB 0.9800 . ? C1A H1AC 0.9800 . ? C1B C2B 1.545(11) . ? C1B H1BA 0.9800 . ? C1B H1BB 0.9800 . ? C1B H1BC 0.9800 . ? C2A C5A 1.526(10) . ? C2A C3A 1.534(11) . ? C2A C4A 1.535(10) . ? C2B C4B 1.522(10) . ? C2B C3B 1.530(11) . ? C2B C5B 1.540(10) . ? C3A N1A 1.457(10) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C3B N1B 1.453(10) . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? C4A N2A 1.469(10) . ? C4A H4AA 0.9900 . ? C4A H4AB 0.9900 . ? C4B N2B 1.473(10) . ? C4B H4BA 0.9900 . ? C4B H4BB 0.9900 . ? C5A N3A 1.490(9) . ? C5A H5AA 0.9900 . ? C5A H5AB 0.9900 . ? C5B N3B 1.481(10) . ? C5B H5BA 0.9900 . ? C5B H5BB 0.9900 . ? C6A C7A 1.390(11) . ? C6A C11A 1.397(12) . ? C6A N1A 1.423(10) . ? C6B C7B 1.401(11) . ? C6B C11B 1.402(12) . ? C6B N1B 1.419(9) . ? C7A C8A 1.412(12) . ? C7A H7A 0.9500 . ? C7B C8B 1.396(12) . ? C7B H7B 0.9500 . ? C8A C9A 1.352(14) . ? C8A H8A 0.9500 . ? C8B C9B 1.377(13) . ? C8B H8B 0.9500 . ? C9A C10A 1.405(12) . ? C9A H9A 0.9500 . ? C9B C10B 1.428(13) . ? C9B H9B 0.9500 . ? C10A C11A 1.393(12) . ? C10A H10A 0.9500 . ? C10B C11B 1.399(11) . ? C10B H10B 0.9500 . ? C11A N4A 1.436(10) . ? C11B N4B 1.436(9) . ? C12A C17A 1.404(11) . ? C12A C13A 1.408(11) . ? C12A N4A 1.412(10) . ? C12B C13B 1.381(11) . ? C12B C17B 1.406(12) . ? C12B N4B 1.438(10) . ? C13A C14A 1.371(12) . ? C13A H13A 0.9500 . ? C13B C14B 1.398(12) . ? C13B H13B 0.9500 . ? C14A C15A 1.386(14) . ? C14A H14A 0.9500 . ? C14B C15B 1.363(14) . ? C14B H14B 0.9500 . ? C15A C16A 1.390(15) . ? C15A H15A 0.9500 . ? C15B C16B 1.425(15) . ? C15B H15B 0.9500 . ? C16A C17A 1.345(14) . ? C16A H16A 0.9500 . ? C16B C17B 1.348(13) . ? C16B H16B 0.9500 . ? C17A H17A 0.9500 . ? C17B H17B 0.9500 . ? C18A C23A 1.388(11) . ? C18A C19A 1.397(10) . ? C18A N2A 1.427(9) . ? C18B C23B 1.393(11) . ? C18B C19B 1.397(10) . ? C18B N2B 1.421(9) . ? C19A C20A 1.412(11) . ? C19A H19A 0.9500 . ? C19B C20B 1.402(11) . ? C19B H19B 0.9500 . ? C20A C21A 1.389(13) . ? C20A H20A 0.9500 . ? C20B C21B 1.364(12) . ? C20B H20B 0.9500 . ? C21A C22A 1.383(12) . ? C21A H21A 0.9500 . ? C21B C22B 1.396(11) . ? C21B H21B 0.9500 . ? C22A C23A 1.417(10) . ? C22A H22A 0.9500 . ? C22B C23B 1.412(11) . ? C22B H22B 0.9500 . ? C23A N5A 1.388(9) . ? C23B N5B 1.396(9) . ? C24A C29A 1.376(14) . ? C24A N5A 1.431(11) . ? C24A C25A 1.453(15) . ? C24B C25B 1.390(13) . ? C24B C29B 1.411(13) . ? C24B N5B 1.417(10) . ? C25A C26A 1.372(14) . ? C25A H25A 0.9500 . ? C25B C26B 1.382(13) . ? C25B H25B 0.9500 . ? C26A C27A 1.373(18) . ? C26A H26A 0.9500 . ? C26B C27B 1.366(16) . ? C26B H26B 0.9500 . ? C27A C28A 1.381(19) . ? C27A H27A 0.9500 . ? C27B C28B 1.390(15) . ? C27B H27B 0.9500 . ? C28A C29A 1.401(16) . ? C28A H28A 0.9500 . ? C28B C29B 1.381(14) . ? C28B H28B 0.9500 . ? C29A H29A 0.9500 . ? C29B H29B 0.9500 . ? C30A C31A 1.384(11) . ? C30A C35A 1.401(10) . ? C30A N3A 1.427(9) . ? C30B C31B 1.391(11) . ? C30B N3B 1.408(10) . ? C30B C35B 1.416(11) . ? C31A C32A 1.399(11) . ? C31A H31A 0.9500 . ? C31B C32B 1.392(11) . ? C31B H31B 0.9500 . ? C32A C33A 1.390(12) . ? C32A H32A 0.9500 . ? C32B C33B 1.390(13) . ? C32B H32B 0.9500 . ? C33A C34A 1.380(11) . ? C33A H33A 0.9500 . ? C33B C34B 1.390(12) . ? C33B H33B 0.9500 . ? C34A C35A 1.408(10) . ? C34A H34A 0.9500 . ? C34B C35B 1.389(11) . ? C34B H34B 0.9500 . ? C35A N6A 1.403(9) . ? C35B N6B 1.400(10) . ? C36A C41A 1.391(10) . ? C36A C37A 1.404(11) . ? C36A N6A 1.428(9) . ? C36B C41B 1.380(11) . ? C36B C37B 1.397(11) . ? C36B N6B 1.421(10) . ? C37A C38A 1.378(12) . ? C37A H37A 0.9500 . ? C37B C38B 1.363(13) . ? C37B H37B 0.9500 . ? C38A C39A 1.379(13) . ? C38A H38A 0.9500 . ? C38B C39B 1.385(14) . ? C38B H38B 0.9500 . ? C39A C40A 1.394(13) . ? C39A H39A 0.9500 . ? C39B C40B 1.385(13) . ? C39B H39B 0.9500 . ? C40A C41A 1.390(11) . ? C40A H40A 0.9500 . ? C40B C41B 1.394(12) . ? C40B H40B 0.9500 . ? C41A H41A 0.9500 . ? C41B H41B 0.9500 . ? N1A Co3A 1.903(6) . ? N1A Co2A 1.936(6) . ? N1B Co3B 1.905(6) . ? N1B Co2B 1.948(6) . ? N2A Co3A 1.936(6) . ? N2A Fe1A 2.073(6) . ? N2B Co3B 1.935(6) . ? N2B Fe1B 2.082(6) . ? N3A Co2A 1.915(6) . ? N3A Fe1A 2.086(6) . ? N3B Co2B 1.918(6) . ? N3B Fe1B 2.095(6) . ? N4A Co3A 2.013(6) . ? N4A Co2A 2.026(6) . ? N4B Co3B 1.992(6) . ? N4B Co2B 2.024(6) . ? N5A Co3A 1.842(6) . ? N5B Co3B 1.829(6) . ? N6A Co2A 1.847(6) . ? N6B Co2B 1.849(6) . ? Cl1 Fe1A 2.349(2) . ? Cl1 Fe1B 2.349(2) . ? Cl2 Fe1B 2.428(2) . ? Cl2 Fe1A 2.441(2) . ? Fe1A Co2A 2.5120(14) . ? Fe1A Co3A 2.5319(14) . ? Fe1B Co2B 2.5009(14) . ? Fe1B Co3B 2.5334(14) . ? Co2A Co3A 2.2860(13) . ? Co2B Co3B 2.2862(14) . ? C1E C2E 1.3900 . ? C1E C6E 1.3900 . ? C1E H1E 0.9500 . ? C2E C3E 1.3900 . ? C2E H2E 0.9500 . ? C3E C4E 1.3900 . ? C3E H3E 0.9500 . ? C4E C5E 1.3900 . ? C4E H4E 0.9500 . ? C5E C6E 1.3900 . ? C5E H5E 0.9500 . ? C6E H6E 0.9500 . ? C1G C2G 1.3900 . ? C1G C6G 1.3900 . ? C1G H1G 0.9500 . ? C2G C3G 1.3900 . ? C2G H2G 0.9500 . ? C3G C4G 1.3900 . ? C3G H3G 0.9500 . ? C4G C5G 1.3900 . ? C4G H4G 0.9500 . ? C5G C6G 1.3900 . ? C5G H5G 0.9500 . ? C6G H6G 0.9500 . ? C1F C2F 1.3900 . ? C1F C6F 1.3900 . ? C1F H1F 0.9500 . ? C2F C3F 1.3900 . ? C2F H2F 0.9500 . ? C3F C4F 1.3900 . ? C3F H3F 0.9500 . ? C4F C5F 1.3900 . ? C4F H4F 0.9500 . ? C5F C6F 1.3900 . ? C5F H5F 0.9500 . ? C6F H6F 0.9500 . ? C1D C2D 1.3900 . ? C1D C6D 1.3900 . ? C1D H1D 0.9500 . ? C2D C3D 1.3900 . ? C2D H2D 0.9500 . ? C3D C4D 1.3900 . ? C3D H3D 0.9500 . ? C4D C5D 1.3900 . ? C4D H4D 0.9500 . ? C5D C6D 1.3900 . ? C5D H5D 0.9500 . ? C6D H6D 0.9500 . ? C1J C2J 1.3900 . ? C1J C6J 1.3900 . ? C1J H1J 0.9500 . ? C2J C3J 1.3900 . ? C2J H2J 0.9500 . ? C3J C4J 1.3900 . ? C3J H3J 0.9500 . ? C4J C5J 1.3900 . ? C4J H4J 0.9500 . ? C5J C6J 1.3900 . ? C5J H5J 0.9500 . ? C6J H6J 0.9500 . ? C1L C2L 1.3900 . ? C1L C6L 1.3900 . ? C1L H1L 0.9500 . ? C2L C3L 1.3900 . ? C2L H2L 0.9500 . ? C3L C4L 1.3900 . ? C3L H3L 0.9500 . ? C4L C5L 1.3900 . ? C4L H4L 0.9500 . ? C5L C6L 1.3900 . ? C5L H5L 0.9500 . ? C6L H6L 0.9500 . ? C1C C2C 1.3900 . ? C1C C6C 1.3900 . ? C1C H1C 0.9500 . ? C2C C3C 1.3900 . ? C2C H2C 0.9500 . ? C3C C4C 1.3900 . ? C3C H3C 0.9500 . ? C4C C5C 1.3900 . ? C4C H4C 0.9500 . ? C5C C6C 1.3900 . ? C5C H5C 0.9500 . ? C6C H6C 0.9500 . ? C1Y C2Y 1.3900 . ? C1Y C6Y 1.3900 . ? C1Y H1Y 0.9500 . ? C2Y C3Y 1.3900 . ? C2Y H2Y 0.9500 . ? C3Y C4Y 1.3900 . ? C3Y H3Y 0.9500 . ? C4Y C5Y 1.3900 . ? C4Y H4Y 0.9500 . ? C5Y C6Y 1.3900 . ? C5Y H5Y 0.9500 . ? C6Y H6Y 0.9500 . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C1 H1 0.9500 . ? C2 C3 1.3900 . ? C2 H2 0.9500 . ? C3 C4 1.3900 . ? C3 H3 0.9500 . ? C4 C5 1.3900 . ? C4 H4 0.9500 . ? C5 C6 1.3900 . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C1K C2K 1.3900 . ? C1K C6K 1.3900 . ? C1K H1K 0.9500 . ? C2K C3K 1.3900 . ? C2K H2K 0.9500 . ? C3K C4K 1.3900 . ? C3K H3K 0.9500 . ? C4K C5K 1.3900 . ? C4K H4K 0.9500 . ? C5K C6K 1.3900 . ? C5K H5K 0.9500 . ? C6K H6K 0.9500 . ? C1Z C2Z 1.3900 . ? C1Z C6Z 1.3900 . ? C1Z H1Z 0.9500 . ? C2Z C3Z 1.3900 . ? C2Z H2Z 0.9500 . ? C3Z C4Z 1.3900 . ? C3Z H3Z 0.9500 . ? C4Z C5Z 1.3900 . ? C4Z H4Z 0.9500 . ? C5Z C6Z 1.3900 . ? C5Z H5Z 0.9500 . ? C6Z H6Z 0.9500 . ? C1X C2X 1.3900 . ? C1X C6X 1.3900 . ? C1X H1X 0.9500 . ? C2X C3X 1.3900 . ? C2X H2X 0.9500 . ? C3X C4X 1.3900 . ? C3X H3X 0.9500 . ? C4X C5X 1.3900 . ? C4X H4X 0.9500 . ? C5X C6X 1.3900 . ? C5X H5X 0.9500 . ? C6X H6X 0.9500 . ? C1W C2W 1.3900 . ? C1W C6W 1.3900 . ? C1W H1W 0.9500 . ? C2W C3W 1.3900 . ? C2W H2W 0.9500 . ? C3W C4W 1.3900 . ? C3W H3W 0.9500 . ? C4W C5W 1.3900 . ? C4W H4W 0.9500 . ? C5W C6W 1.3900 . ? C5W H5W 0.9500 . ? C6W H6W 0.9500 . ? C1V C2V 1.3900 . ? C1V C6V 1.3900 . ? C1V H1V 0.9500 . ? C2V C3V 1.3900 . ? C2V H2V 0.9500 . ? C3V C4V 1.3900 . ? C3V H3V 0.9500 . ? C4V C5V 1.3900 . ? C4V H4V 0.9500 . ? C5V C6V 1.3900 . ? C5V H5V 0.9500 . ? C6V H6V 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 C2A C1A H1AA 109.5 . . ? C2A C1A H1AB 109.5 . . ? H1AA C1A H1AB 109.5 . . ? C2A C1A H1AC 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C2B C1B H1BA 109.5 . . ? C2B C1B H1BB 109.5 . . ? H1BA C1B H1BB 109.5 . . ? C2B C1B H1BC 109.5 . . ? H1BA C1B H1BC 109.5 . . ? H1BB C1B H1BC 109.5 . . ? C5A C2A C3A 112.3(6) . . ? C5A C2A C4A 113.2(6) . . ? C3A C2A C4A 111.8(6) . . ? C5A C2A C1A 106.1(6) . . ? C3A C2A C1A 106.7(6) . . ? C4A C2A C1A 106.1(6) . . ? C4B C2B C3B 113.0(6) . . ? C4B C2B C5B 113.3(6) . . ? C3B C2B C5B 110.6(6) . . ? C4B C2B C1B 106.8(6) . . ? C3B C2B C1B 106.7(6) . . ? C5B C2B C1B 105.9(6) . . ? N1A C3A C2A 114.0(6) . . ? N1A C3A H3AA 108.8 . . ? C2A C3A H3AA 108.8 . . ? N1A C3A H3AB 108.8 . . ? C2A C3A H3AB 108.8 . . ? H3AA C3A H3AB 107.7 . . ? N1B C3B C2B 114.4(6) . . ? N1B C3B H3BA 108.7 . . ? C2B C3B H3BA 108.7 . . ? N1B C3B H3BB 108.7 . . ? C2B C3B H3BB 108.7 . . ? H3BA C3B H3BB 107.6 . . ? N2A C4A C2A 117.4(6) . . ? N2A C4A H4AA 107.9 . . ? C2A C4A H4AA 107.9 . . ? N2A C4A H4AB 107.9 . . ? C2A C4A H4AB 107.9 . . ? H4AA C4A H4AB 107.2 . . ? N2B C4B C2B 118.0(6) . . ? N2B C4B H4BA 107.8 . . ? C2B C4B H4BA 107.8 . . ? N2B C4B H4BB 107.8 . . ? C2B C4B H4BB 107.8 . . ? H4BA C4B H4BB 107.1 . . ? N3A C5A C2A 116.7(6) . . ? N3A C5A H5AA 108.1 . . ? C2A C5A H5AA 108.1 . . ? N3A C5A H5AB 108.1 . . ? C2A C5A H5AB 108.1 . . ? H5AA C5A H5AB 107.3 . . ? N3B C5B C2B 117.5(6) . . ? N3B C5B H5BA 107.9 . . ? C2B C5B H5BA 107.9 . . ? N3B C5B H5BB 107.9 . . ? C2B C5B H5BB 107.9 . . ? H5BA C5B H5BB 107.2 . . ? C7A C6A C11A 120.9(7) . . ? C7A C6A N1A 127.4(8) . . ? C11A C6A N1A 111.7(6) . . ? C7B C6B C11B 120.6(7) . . ? C7B C6B N1B 127.1(7) . . ? C11B C6B N1B 112.1(6) . . ? C6A C7A C8A 117.8(8) . . ? C6A C7A H7A 121.1 . . ? C8A C7A H7A 121.1 . . ? C8B C7B C6B 118.4(8) . . ? C8B C7B H7B 120.8 . . ? C6B C7B H7B 120.8 . . ? C9A C8A C7A 121.5(8) . . ? C9A C8A H8A 119.2 . . ? C7A C8A H8A 119.2 . . ? C9B C8B C7B 121.3(7) . . ? C9B C8B H8B 119.3 . . ? C7B C8B H8B 119.3 . . ? C8A C9A C10A 120.9(8) . . ? C8A C9A H9A 119.5 . . ? C10A C9A H9A 119.5 . . ? C8B C9B C10B 121.2(8) . . ? C8B C9B H9B 119.4 . . ? C10B C9B H9B 119.4 . . ? C11A C10A C9A 118.5(8) . . ? C11A C10A H10A 120.7 . . ? C9A C10A H10A 120.7 . . ? C11B C10B C9B 117.1(9) . . ? C11B C10B H10B 121.4 . . ? C9B C10B H10B 121.4 . . ? C10A C11A C6A 120.2(7) . . ? C10A C11A N4A 128.0(8) . . ? C6A C11A N4A 111.4(7) . . ? C10B C11B C6B 121.3(7) . . ? C10B C11B N4B 128.0(8) . . ? C6B C11B N4B 110.6(6) . . ? C17A C12A C13A 116.1(8) . . ? C17A C12A N4A 124.9(8) . . ? C13A C12A N4A 118.9(7) . . ? C13B C12B C17B 118.3(8) . . ? C13B C12B N4B 118.2(7) . . ? C17B C12B N4B 123.4(7) . . ? C14A C13A C12A 121.3(8) . . ? C14A C13A H13A 119.4 . . ? C12A C13A H13A 119.4 . . ? C12B C13B C14B 120.7(8) . . ? C12B C13B H13B 119.7 . . ? C14B C13B H13B 119.7 . . ? C13A C14A C15A 120.5(9) . . ? C13A C14A H14A 119.8 . . ? C15A C14A H14A 119.8 . . ? C15B C14B C13B 120.3(9) . . ? C15B C14B H14B 119.9 . . ? C13B C14B H14B 119.9 . . ? C14A C15A C16A 119.0(9) . . ? C14A C15A H15A 120.5 . . ? C16A C15A H15A 120.5 . . ? C14B C15B C16B 119.4(9) . . ? C14B C15B H15B 120.3 . . ? C16B C15B H15B 120.3 . . ? C17A C16A C15A 120.3(9) . . ? C17A C16A H16A 119.9 . . ? C15A C16A H16A 119.9 . . ? C17B C16B C15B 119.7(9) . . ? C17B C16B H16B 120.1 . . ? C15B C16B H16B 120.1 . . ? C16A C17A C12A 122.7(9) . . ? C16A C17A H17A 118.6 . . ? C12A C17A H17A 118.6 . . ? C16B C17B C12B 121.5(9) . . ? C16B C17B H17B 119.3 . . ? C12B C17B H17B 119.3 . . ? C23A C18A C19A 120.8(6) . . ? C23A C18A N2A 114.9(6) . . ? C19A C18A N2A 124.3(7) . . ? C23B C18B C19B 120.9(7) . . ? C23B C18B N2B 114.1(6) . . ? C19B C18B N2B 125.0(7) . . ? C18A C19A C20A 118.4(8) . . ? C18A C19A H19A 120.8 . . ? C20A C19A H19A 120.8 . . ? C18B C19B C20B 118.5(7) . . ? C18B C19B H19B 120.8 . . ? C20B C19B H19B 120.8 . . ? C21A C20A C19A 120.6(7) . . ? C21A C20A H20A 119.7 . . ? C19A C20A H20A 119.7 . . ? C21B C20B C19B 121.3(7) . . ? C21B C20B H20B 119.4 . . ? C19B C20B H20B 119.4 . . ? C22A C21A C20A 121.1(7) . . ? C22A C21A H21A 119.5 . . ? C20A C21A H21A 119.5 . . ? C20B C21B C22B 120.7(7) . . ? C20B C21B H21B 119.7 . . ? C22B C21B H21B 119.7 . . ? C21A C22A C23A 118.7(8) . . ? C21A C22A H22A 120.7 . . ? C23A C22A H22A 120.7 . . ? C21B C22B C23B 119.2(7) . . ? C21B C22B H22B 120.4 . . ? C23B C22B H22B 120.4 . . ? C18A C23A N5A 115.1(6) . . ? C18A C23A C22A 120.4(7) . . ? N5A C23A C22A 124.2(7) . . ? C18B C23B N5B 115.3(6) . . ? C18B C23B C22B 119.4(7) . . ? N5B C23B C22B 125.1(7) . . ? C29A C24A N5A 120.8(9) . . ? C29A C24A C25A 120.5(9) . . ? N5A C24A C25A 118.7(8) . . ? C25B C24B C29B 118.8(8) . . ? C25B C24B N5B 120.6(8) . . ? C29B C24B N5B 120.6(8) . . ? C26A C25A C24A 117.5(12) . . ? C26A C25A H25A 121.2 . . ? C24A C25A H25A 121.2 . . ? C26B C25B C24B 121.5(9) . . ? C26B C25B H25B 119.3 . . ? C24B C25B H25B 119.3 . . ? C27A C26A C25A 122.5(12) . . ? C27A C26A H26A 118.8 . . ? C25A C26A H26A 118.8 . . ? C27B C26B C25B 119.6(10) . . ? C27B C26B H26B 120.2 . . ? C25B C26B H26B 120.2 . . ? C26A C27A C28A 119.0(11) . . ? C26A C27A H27A 120.5 . . ? C28A C27A H27A 120.5 . . ? C26B C27B C28B 120.1(9) . . ? C26B C27B H27B 119.9 . . ? C28B C27B H27B 119.9 . . ? C27A C28A C29A 121.8(12) . . ? C27A C28A H28A 119.1 . . ? C29A C28A H28A 119.1 . . ? C29B C28B C27B 121.2(10) . . ? C29B C28B H28B 119.4 . . ? C27B C28B H28B 119.4 . . ? C24A C29A C28A 118.5(11) . . ? C24A C29A H29A 120.8 . . ? C28A C29A H29A 120.8 . . ? C28B C29B C24B 118.8(10) . . ? C28B C29B H29B 120.6 . . ? C24B C29B H29B 120.6 . . ? C31A C30A C35A 120.4(7) . . ? C31A C30A N3A 125.2(7) . . ? C35A C30A N3A 114.3(6) . . ? C31B C30B N3B 125.4(7) . . ? C31B C30B C35B 119.7(7) . . ? N3B C30B C35B 114.9(6) . . ? C30A C31A C32A 120.2(7) . . ? C30A C31A H31A 119.9 . . ? C32A C31A H31A 119.9 . . ? C30B C31B C32B 120.6(8) . . ? C30B C31B H31B 119.7 . . ? C32B C31B H31B 119.7 . . ? C33A C32A C31A 119.3(7) . . ? C33A C32A H32A 120.3 . . ? C31A C32A H32A 120.3 . . ? C33B C32B C31B 118.8(8) . . ? C33B C32B H32B 120.6 . . ? C31B C32B H32B 120.6 . . ? C34A C33A C32A 121.1(7) . . ? C34A C33A H33A 119.4 . . ? C32A C33A H33A 119.4 . . ? C32B C33B C34B 121.9(7) . . ? C32B C33B H33B 119.0 . . ? C34B C33B H33B 119.0 . . ? C33A C34A C35A 119.7(7) . . ? C33A C34A H34A 120.2 . . ? C35A C34A H34A 120.2 . . ? C35B C34B C33B 119.1(7) . . ? C35B C34B H34B 120.5 . . ? C33B C34B H34B 120.5 . . ? C30A C35A N6A 114.2(6) . . ? C30A C35A C34A 119.3(7) . . ? N6A C35A C34A 126.2(7) . . ? C34B C35B N6B 126.4(7) . . ? C34B C35B C30B 119.9(7) . . ? N6B C35B C30B 113.2(6) . . ? C41A C36A C37A 118.9(7) . . ? C41A C36A N6A 119.4(6) . . ? C37A C36A N6A 121.7(7) . . ? C41B C36B C37B 119.2(8) . . ? C41B C36B N6B 119.0(7) . . ? C37B C36B N6B 121.7(7) . . ? C38A C37A C36A 120.6(8) . . ? C38A C37A H37A 119.7 . . ? C36A C37A H37A 119.7 . . ? C38B C37B C36B 120.2(8) . . ? C38B C37B H37B 119.9 . . ? C36B C37B H37B 119.9 . . ? C37A C38A C39A 120.5(8) . . ? C37A C38A H38A 119.8 . . ? C39A C38A H38A 119.8 . . ? C37B C38B C39B 121.1(9) . . ? C37B C38B H38B 119.4 . . ? C39B C38B H38B 119.4 . . ? C38A C39A C40A 119.5(8) . . ? C38A C39A H39A 120.3 . . ? C40A C39A H39A 120.3 . . ? C38B C39B C40B 119.2(9) . . ? C38B C39B H39B 120.4 . . ? C40B C39B H39B 120.4 . . ? C41A C40A C39A 120.5(8) . . ? C41A C40A H40A 119.7 . . ? C39A C40A H40A 119.7 . . ? C39B C40B C41B 119.9(8) . . ? C39B C40B H40B 120.0 . . ? C41B C40B H40B 120.0 . . ? C40A C41A C36A 120.0(7) . . ? C40A C41A H41A 120.0 . . ? C36A C41A H41A 120.0 . . ? C36B C41B C40B 120.4(8) . . ? C36B C41B H41B 119.8 . . ? C40B C41B H41B 119.8 . . ? C6A N1A C3A 115.4(6) . . ? C6A N1A Co3A 110.0(5) . . ? C3A N1A Co3A 124.1(5) . . ? C6A N1A Co2A 102.9(5) . . ? C3A N1A Co2A 123.3(5) . . ? Co3A N1A Co2A 73.1(2) . . ? C6B N1B C3B 116.4(6) . . ? C6B N1B Co3B 109.7(5) . . ? C3B N1B Co3B 124.4(5) . . ? C6B N1B Co2B 102.5(5) . . ? C3B N1B Co2B 122.4(5) . . ? Co3B N1B Co2B 72.8(2) . . ? C18A N2A C4A 114.5(6) . . ? C18A N2A Co3A 109.6(5) . . ? C4A N2A Co3A 123.9(5) . . ? C18A N2A Fe1A 116.1(4) . . ? C4A N2A Fe1A 109.7(4) . . ? Co3A N2A Fe1A 78.2(2) . . ? C18B N2B C4B 114.5(6) . . ? C18B N2B Co3B 110.3(5) . . ? C4B N2B Co3B 123.4(4) . . ? C18B N2B Fe1B 116.8(4) . . ? C4B N2B Fe1B 109.0(4) . . ? Co3B N2B Fe1B 78.1(2) . . ? C30A N3A C5A 112.4(6) . . ? C30A N3A Co2A 111.1(5) . . ? C5A N3A Co2A 123.6(5) . . ? C30A N3A Fe1A 117.4(4) . . ? C5A N3A Fe1A 110.6(4) . . ? Co2A N3A Fe1A 77.7(2) . . ? C30B N3B C5B 112.6(6) . . ? C30B N3B Co2B 111.2(5) . . ? C5B N3B Co2B 123.0(5) . . ? C30B N3B Fe1B 118.8(5) . . ? C5B N3B Fe1B 110.2(4) . . ? Co2B N3B Fe1B 77.0(2) . . ? C12A N4A C11A 119.8(6) . . ? C12A N4A Co3A 122.1(5) . . ? C11A N4A Co3A 106.9(5) . . ? C12A N4A Co2A 127.6(5) . . ? C11A N4A Co2A 100.1(5) . . ? Co3A N4A Co2A 68.9(2) . . ? C11B N4B C12B 119.3(6) . . ? C11B N4B Co3B 108.2(5) . . ? C12B N4B Co3B 121.9(5) . . ? C11B N4B Co2B 99.8(5) . . ? C12B N4B Co2B 127.3(5) . . ? Co3B N4B Co2B 69.4(2) . . ? C23A N5A C24A 116.6(6) . . ? C23A N5A Co3A 114.2(5) . . ? C24A N5A Co3A 129.0(5) . . ? C23B N5B C24B 116.0(6) . . ? C23B N5B Co3B 114.1(5) . . ? C24B N5B Co3B 129.6(5) . . ? C35A N6A C36A 119.7(6) . . ? C35A N6A Co2A 114.4(5) . . ? C36A N6A Co2A 125.7(5) . . ? C35B N6B C36B 119.7(6) . . ? C35B N6B Co2B 114.8(5) . . ? C36B N6B Co2B 125.2(5) . . ? Fe1A Cl1 Fe1B 94.40(7) . . ? Fe1B Cl2 Fe1A 90.15(7) . . ? N2A Fe1A N3A 99.7(2) . . ? N2A Fe1A Cl1 113.48(18) . . ? N3A Fe1A Cl1 145.35(17) . . ? N2A Fe1A Cl2 107.12(18) . . ? N3A Fe1A Cl2 92.14(17) . . ? Cl1 Fe1A Cl2 87.58(7) . . ? N2A Fe1A Co2A 91.73(17) . . ? N3A Fe1A Co2A 48.13(17) . . ? Cl1 Fe1A Co2A 118.31(7) . . ? Cl2 Fe1A Co2A 138.99(6) . . ? N2A Fe1A Co3A 48.46(17) . . ? N3A Fe1A Co3A 91.43(16) . . ? Cl1 Fe1A Co3A 102.87(6) . . ? Cl2 Fe1A Co3A 155.56(7) . . ? Co2A Fe1A Co3A 53.90(4) . . ? N2B Fe1B N3B 100.3(2) . . ? N2B Fe1B Cl1 111.79(18) . . ? N3B Fe1B Cl1 146.38(18) . . ? N2B Fe1B Cl2 107.86(17) . . ? N3B Fe1B Cl2 91.74(17) . . ? Cl1 Fe1B Cl2 87.87(7) . . ? N2B Fe1B Co2B 92.01(16) . . ? N3B Fe1B Co2B 48.35(17) . . ? Cl1 Fe1B Co2B 118.45(7) . . ? Cl2 Fe1B Co2B 138.66(6) . . ? N2B Fe1B Co3B 48.36(17) . . ? N3B Fe1B Co3B 91.75(17) . . ? Cl1 Fe1B Co3B 101.93(6) . . ? Cl2 Fe1B Co3B 156.18(7) . . ? Co2B Fe1B Co3B 54.01(4) . . ? N6A Co2A N3A 85.9(3) . . ? N6A Co2A N1A 151.8(3) . . ? N3A Co2A N1A 97.2(3) . . ? N6A Co2A N4A 109.8(3) . . ? N3A Co2A N4A 158.2(2) . . ? N1A Co2A N4A 76.2(3) . . ? N6A Co2A Co3A 153.25(18) . . ? N3A Co2A Co3A 104.10(17) . . ? N1A Co2A Co3A 52.79(18) . . ? N4A Co2A Co3A 55.26(18) . . ? N6A Co2A Fe1A 106.14(18) . . ? N3A Co2A Fe1A 54.21(17) . . ? N1A Co2A Fe1A 98.19(18) . . ? N4A Co2A Fe1A 105.55(18) . . ? Co3A Co2A Fe1A 63.50(4) . . ? N6B Co2B N3B 85.7(3) . . ? N6B Co2B N1B 151.6(3) . . ? N3B Co2B N1B 97.5(3) . . ? N6B Co2B N4B 110.1(3) . . ? N3B Co2B N4B 158.2(3) . . ? N1B Co2B N4B 75.9(3) . . ? N6B Co2B Co3B 153.3(2) . . ? N3B Co2B Co3B 104.70(19) . . ? N1B Co2B Co3B 52.74(18) . . ? N4B Co2B Co3B 54.64(17) . . ? N6B Co2B Fe1B 106.22(19) . . ? N3B Co2B Fe1B 54.70(18) . . ? N1B Co2B Fe1B 98.42(18) . . ? N4B Co2B Fe1B 105.18(17) . . ? Co3B Co2B Fe1B 63.72(4) . . ? N5A Co3A N1A 154.9(3) . . ? N5A Co3A N2A 86.0(3) . . ? N1A Co3A N2A 96.8(3) . . ? N5A Co3A N4A 108.8(3) . . ? N1A Co3A N4A 77.3(3) . . ? N2A Co3A N4A 157.2(3) . . ? N5A Co3A Co2A 149.4(2) . . ? N1A Co3A Co2A 54.11(18) . . ? N2A Co3A Co2A 102.72(18) . . ? N4A Co3A Co2A 55.81(18) . . ? N5A Co3A Fe1A 103.0(2) . . ? N1A Co3A Fe1A 98.42(19) . . ? N2A Co3A Fe1A 53.29(18) . . ? N4A Co3A Fe1A 105.26(18) . . ? Co2A Co3A Fe1A 62.61(4) . . ? N5B Co3B N1B 153.8(3) . . ? N5B Co3B N2B 86.1(3) . . ? N1B Co3B N2B 97.2(3) . . ? N5B Co3B N4B 108.4(3) . . ? N1B Co3B N4B 77.6(3) . . ? N2B Co3B N4B 157.4(2) . . ? N5B Co3B Co2B 150.0(2) . . ? N1B Co3B Co2B 54.47(18) . . ? N2B Co3B Co2B 102.95(19) . . ? N4B Co3B Co2B 55.98(18) . . ? N5B Co3B Fe1B 104.16(19) . . ? N1B Co3B Fe1B 98.50(19) . . ? N2B Co3B Fe1B 53.53(18) . . ? N4B Co3B Fe1B 105.03(18) . . ? Co2B Co3B Fe1B 62.27(4) . . ? C2E C1E C6E 120.0 . . ? C2E C1E H1E 120.0 . . ? C6E C1E H1E 120.0 . . ? C3E C2E C1E 120.0 . . ? C3E C2E H2E 120.0 . . ? C1E C2E H2E 120.0 . . ? C2E C3E C4E 120.0 . . ? C2E C3E H3E 120.0 . . ? C4E C3E H3E 120.0 . . ? C5E C4E C3E 120.0 . . ? C5E C4E H4E 120.0 . . ? C3E C4E H4E 120.0 . . ? C4E C5E C6E 120.0 . . ? C4E C5E H5E 120.0 . . ? C6E C5E H5E 120.0 . . ? C5E C6E C1E 120.0 . . ? C5E C6E H6E 120.0 . . ? C1E C6E H6E 120.0 . . ? C2G C1G C6G 120.0 . . ? C2G C1G H1G 120.0 . . ? C6G C1G H1G 120.0 . . ? C1G C2G C3G 120.0 . . ? C1G C2G H2G 120.0 . . ? C3G C2G H2G 120.0 . . ? C4G C3G C2G 120.0 . . ? C4G C3G H3G 120.0 . . ? C2G C3G H3G 120.0 . . ? C5G C4G C3G 120.0 . . ? C5G C4G H4G 120.0 . . ? C3G C4G H4G 120.0 . . ? C4G C5G C6G 120.0 . . ? C4G C5G H5G 120.0 . . ? C6G C5G H5G 120.0 . . ? C5G C6G C1G 120.0 . . ? C5G C6G H6G 120.0 . . ? C1G C6G H6G 120.0 . . ? C2F C1F C6F 120.0 . . ? C2F C1F H1F 120.0 . . ? C6F C1F H1F 120.0 . . ? C3F C2F C1F 120.0 . . ? C3F C2F H2F 120.0 . . ? C1F C2F H2F 120.0 . . ? C2F C3F C4F 120.0 . . ? C2F C3F H3F 120.0 . . ? C4F C3F H3F 120.0 . . ? C5F C4F C3F 120.0 . . ? C5F C4F H4F 120.0 . . ? C3F C4F H4F 120.0 . . ? C4F C5F C6F 120.0 . . ? C4F C5F H5F 120.0 . . ? C6F C5F H5F 120.0 . . ? C5F C6F C1F 120.0 . . ? C5F C6F H6F 120.0 . . ? C1F C6F H6F 120.0 . . ? C2D C1D C6D 120.0 . . ? C2D C1D H1D 120.0 . . ? C6D C1D H1D 120.0 . . ? C1D C2D C3D 120.0 . . ? C1D C2D H2D 120.0 . . ? C3D C2D H2D 120.0 . . ? C2D C3D C4D 120.0 . . ? C2D C3D H3D 120.0 . . ? C4D C3D H3D 120.0 . . ? C5D C4D C3D 120.0 . . ? C5D C4D H4D 120.0 . . ? C3D C4D H4D 120.0 . . ? C4D C5D C6D 120.0 . . ? C4D C5D H5D 120.0 . . ? C6D C5D H5D 120.0 . . ? C5D C6D C1D 120.0 . . ? C5D C6D H6D 120.0 . . ? C1D C6D H6D 120.0 . . ? C2J C1J C6J 120.0 . . ? C2J C1J H1J 120.0 . . ? C6J C1J H1J 120.0 . . ? C3J C2J C1J 120.0 . . ? C3J C2J H2J 120.0 . . ? C1J C2J H2J 120.0 . . ? C2J C3J C4J 120.0 . . ? C2J C3J H3J 120.0 . . ? C4J C3J H3J 120.0 . . ? C5J C4J C3J 120.0 . . ? C5J C4J H4J 120.0 . . ? C3J C4J H4J 120.0 . . ? C4J C5J C6J 120.0 . . ? C4J C5J H5J 120.0 . . ? C6J C5J H5J 120.0 . . ? C5J C6J C1J 120.0 . . ? C5J C6J H6J 120.0 . . ? C1J C6J H6J 120.0 . . ? C2L C1L C6L 120.0 . . ? C2L C1L H1L 120.0 . . ? C6L C1L H1L 120.0 . . ? C3L C2L C1L 120.0 . . ? C3L C2L H2L 120.0 . . ? C1L C2L H2L 120.0 . . ? C2L C3L C4L 120.0 . . ? C2L C3L H3L 120.0 . . ? C4L C3L H3L 120.0 . . ? C3L C4L C5L 120.0 . . ? C3L C4L H4L 120.0 . . ? C5L C4L H4L 120.0 . . ? C6L C5L C4L 120.0 . . ? C6L C5L H5L 120.0 . . ? C4L C5L H5L 120.0 . . ? C5L C6L C1L 120.0 . . ? C5L C6L H6L 120.0 . . ? C1L C6L H6L 120.0 . . ? C2C C1C C6C 120.0 . . ? C2C C1C H1C 120.0 . . ? C6C C1C H1C 120.0 . . ? C3C C2C C1C 120.0 . . ? C3C C2C H2C 120.0 . . ? C1C C2C H2C 120.0 . . ? C2C C3C C4C 120.0 . . ? C2C C3C H3C 120.0 . . ? C4C C3C H3C 120.0 . . ? C5C C4C C3C 120.0 . . ? C5C C4C H4C 120.0 . . ? C3C C4C H4C 120.0 . . ? C4C C5C C6C 120.0 . . ? C4C C5C H5C 120.0 . . ? C6C C5C H5C 120.0 . . ? C5C C6C C1C 120.0 . . ? C5C C6C H6C 120.0 . . ? C1C C6C H6C 120.0 . . ? C2Y C1Y C6Y 120.0 . . ? C2Y C1Y H1Y 120.0 . . ? C6Y C1Y H1Y 120.0 . . ? C1Y C2Y C3Y 120.0 . . ? C1Y C2Y H2Y 120.0 . . ? C3Y C2Y H2Y 120.0 . . ? C4Y C3Y C2Y 120.0 . . ? C4Y C3Y H3Y 120.0 . . ? C2Y C3Y H3Y 120.0 . . ? C5Y C4Y C3Y 120.0 . . ? C5Y C4Y H4Y 120.0 . . ? C3Y C4Y H4Y 120.0 . . ? C4Y C5Y C6Y 120.0 . . ? C4Y C5Y H5Y 120.0 . . ? C6Y C5Y H5Y 120.0 . . ? C5Y C6Y C1Y 120.0 . . ? C5Y C6Y H6Y 120.0 . . ? C1Y C6Y H6Y 120.0 . . ? C2 C1 C6 120.0 . . ? C2 C1 H1 120.0 . . ? C6 C1 H1 120.0 . . ? C3 C2 C1 120.0 . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C2 C3 C4 120.0 . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? C2K C1K C6K 120.0 . . ? C2K C1K H1K 120.0 . . ? C6K C1K H1K 120.0 . . ? C1K C2K C3K 120.0 . . ? C1K C2K H2K 120.0 . . ? C3K C2K H2K 120.0 . . ? C4K C3K C2K 120.0 . . ? C4K C3K H3K 120.0 . . ? C2K C3K H3K 120.0 . . ? C3K C4K C5K 120.0 . . ? C3K C4K H4K 120.0 . . ? C5K C4K H4K 120.0 . . ? C6K C5K C4K 120.0 . . ? C6K C5K H5K 120.0 . . ? C4K C5K H5K 120.0 . . ? C5K C6K C1K 120.0 . . ? C5K C6K H6K 120.0 . . ? C1K C6K H6K 120.0 . . ? C2Z C1Z C6Z 120.0 . . ? C2Z C1Z H1Z 120.0 . . ? C6Z C1Z H1Z 120.0 . . ? C1Z C2Z C3Z 120.0 . . ? C1Z C2Z H2Z 120.0 . . ? C3Z C2Z H2Z 120.0 . . ? C4Z C3Z C2Z 120.0 . . ? C4Z C3Z H3Z 120.0 . . ? C2Z C3Z H3Z 120.0 . . ? C5Z C4Z C3Z 120.0 . . ? C5Z C4Z H4Z 120.0 . . ? C3Z C4Z H4Z 120.0 . . ? C4Z C5Z C6Z 120.0 . . ? C4Z C5Z H5Z 120.0 . . ? C6Z C5Z H5Z 120.0 . . ? C5Z C6Z C1Z 120.0 . . ? C5Z C6Z H6Z 120.0 . . ? C1Z C6Z H6Z 120.0 . . ? C2X C1X C6X 120.0 . . ? C2X C1X H1X 120.0 . . ? C6X C1X H1X 120.0 . . ? C3X C2X C1X 120.0 . . ? C3X C2X H2X 120.0 . . ? C1X C2X H2X 120.0 . . ? C2X C3X C4X 120.0 . . ? C2X C3X H3X 120.0 . . ? C4X C3X H3X 120.0 . . ? C3X C4X C5X 120.0 . . ? C3X C4X H4X 120.0 . . ? C5X C4X H4X 120.0 . . ? C6X C5X C4X 120.0 . . ? C6X C5X H5X 120.0 . . ? C4X C5X H5X 120.0 . . ? C5X C6X C1X 120.0 . . ? C5X C6X H6X 120.0 . . ? C1X C6X H6X 120.0 . . ? C2W C1W C6W 120.0 . . ? C2W C1W H1W 120.0 . . ? C6W C1W H1W 120.0 . . ? C1W C2W C3W 120.0 . . ? C1W C2W H2W 120.0 . . ? C3W C2W H2W 120.0 . . ? C2W C3W C4W 120.0 . . ? C2W C3W H3W 120.0 . . ? C4W C3W H3W 120.0 . . ? C5W C4W C3W 120.0 . . ? C5W C4W H4W 120.0 . . ? C3W C4W H4W 120.0 . . ? C4W C5W C6W 120.0 . . ? C4W C5W H5W 120.0 . . ? C6W C5W H5W 120.0 . . ? C5W C6W C1W 120.0 . . ? C5W C6W H6W 120.0 . . ? C1W C6W H6W 120.0 . . ? C2V C1V C6V 120.0 . . ? C2V C1V H1V 120.0 . . ? C6V C1V H1V 120.0 . . ? C3V C2V C1V 120.0 . . ? C3V C2V H2V 120.0 . . ? C1V C2V H2V 120.0 . . ? C2V C3V C4V 120.0 . . ? C2V C3V H3V 120.0 . . ? C4V C3V H3V 120.0 . . ? C5V C4V C3V 120.0 . . ? C5V C4V H4V 120.0 . . ? C3V C4V H4V 120.0 . . ? C6V C5V C4V 120.0 . . ? C6V C5V H5V 120.0 . . ? C4V C5V H5V 120.0 . . ? C5V C6V C1V 120.0 . . ? C5V C6V H6V 120.0 . . ? C1V C6V H6V 120.0 . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.09 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 3.018 _refine_diff_density_min -1.016 _refine_diff_density_rms 0.175 #============the end of compound Fe2Co4L2Cl2=====================