data_5000321 'minor manual editing of SDT2CIF v. 1.1 BETA output' _chemical_formula_sum 'C76 H62 Cl12 Fe8 N10 O12' _chemical_formula_moiety 'C72 H56 Cl4 Fe6 N8 O12 2+, 2(Fe Cl4 1-), 2(C2 H3 N)' _chemical_formula_weight 2179.6 _cell_length_a 15.317(2) _cell_length_b 18.303(3) _cell_length_c 16.168(3) _cell_angle_alpha 90 _cell_angle_beta 108.913(8) _cell_angle_gamma 90 _cell_volume 4288.1(13) _cell_formula_units_Z 2 _cell_measurement_reflns_used 124 _cell_measurement_theta_min 10.39 _cell_measurement_theta_max 16.19 _cell_measurement_temperature 104 _exptl_crystal_colour red _exptl_crystal_description prism _exptl_crystal_size_max .30 _exptl_crystal_size_mid .28 _exptl_crystal_size_min .23 _exptl_crystal_density_diffrn 1.688 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2192 _exptl_absorpt_coefficient_mu 1.7497 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Tompa _exptl_absorpt_correction_T_min 0.613 _exptl_absorpt_correction_T_max 0.722 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,z -x,-y,-z _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature 104 _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 10434 _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_theta_min 3.02369 _diffrn_reflns_theta_max 25.0592 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 4 _diffrn_standards_decay_% 3.9 _diffrn_standards_interval_count 300 _reflns_number_total 7564 _reflns_number_gt 5067 _reflns_threshold_expression F>3.0\s(F) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source FE Fe 0.301 0.845 'International Tables Vol. IV (1974) Table 2.2B' CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B' O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B' N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B' C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B' H H 0 0 'International Tables Vol. IV (1974) Table 2.2B' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_number_reflns 5611 _refine_ls_number_parameters 533 _refine_ls_hydrogen_treatment noref _refine_ls_extinction_coef -0.00000010(5) _refine_ls_extinction_method Zachariasen _refine_ls_extinction_expression ; Larson, A. C. (1967). Acta Cryst. 23, p. 664. Eq. (3) ; _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.07F)^2^ _refine_ls_R_factor_gt 0.0551 _refine_ls_wR_factor_ref 0.0576 _refine_ls_goodness_of_fit_ref 1.2298 _refine_ls_shift/su_max 0.0125 _refine_diff_density_max 0.68 _refine_diff_density_min -0.54 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_disorder_group _atom_site_disorder_assembly FE1 FE 0.28009(6) 0.42305(5) 0.96351(6) 0.0280(3) Uani 1 0 . FE2 FE 0.05927(5) 0.48625(4) 0.94168(5) 0.0188(3) Uani 1 0 . FE3 FE 0.16785(5) 0.42368(4) 1.11067(5) 0.0202(3) Uani 1 0 . CL4 CL 0.31927(11) 0.51242(10) 0.89251(11) 0.0391(6) Uani 1 0 . CL5 CL 0.23889(12) 0.32616(10) 0.87940(11) 0.0405(6) Uani 1 0 . O6 O 0.1891(3) 0.4553(2) 1.0026(2) 0.0222(14) Uani 1 0 . O7 O 0.0588(2) 0.4769(2) 1.0676(2) 0.0192(13) Uani 1 0 . O8 O 0.3814(3) 0.4065(2) 1.0707(3) 0.0349(17) Uani 1 0 . C9 C 0.3698(4) 0.3916(3) 1.1453(4) 0.026(2) Uani 1 0 . O10 O 0.2997(3) 0.3781(2) 1.1569(3) 0.0287(15) Uani 1 0 . C11 C 0.4593(4) 0.3930(3) 1.2217(4) 0.031(2) Uani 1 0 . C12 C 0.5450(4) 0.4008(4) 1.2107(4) 0.033(2) Uani 1 0 . C13 C 0.6241(4) 0.4023(4) 1.2834(5) 0.041(3) Uani 1 0 . C14 C 0.6182(5) 0.3962(4) 1.3667(4) 0.042(3) Uani 1 0 . C15 C 0.5334(5) 0.3888(5) 1.3774(4) 0.047(3) Uani 1 0 . C16 C 0.4535(4) 0.3866(4) 1.3065(4) 0.037(2) Uani 1 0 . O17 O 0.0299(3) 0.3778(2) 0.9214(2) 0.0213(14) Uani 1 0 . C18 C 0.0622(4) 0.3234(3) 0.9700(4) 0.021(2) Uani 1 0 . O19 O 0.1145(3) 0.3275(2) 1.0489(2) 0.0213(14) Uani 1 0 . C20 C 0.0361(4) 0.2490(3) 0.9316(4) 0.027(2) Uani 1 0 . C21 C 0.0059(4) 0.2402(3) 0.8404(4) 0.029(2) Uani 1 0 . C22 C -0.0176(4) 0.1714(4) 0.8050(4) 0.035(2) Uani 1 0 . C23 C -0.0150(4) 0.1120(4) 0.8579(4) 0.033(2) Uani 1 0 . C24 C 0.0142(4) 0.1201(4) 0.9470(4) 0.036(2) Uani 1 0 . C25 C 0.0397(4) 0.1891(3) 0.9845(4) 0.027(2) Uani 1 0 . N26 N 0.0290(3) 0.4856(3) 0.8012(3) 0.0247(17) Uani 1 0 . C27 C -0.0248(4) 0.4360(3) 0.7469(4) 0.031(2) Uani 1 0 . C28 C -0.0467(4) 0.4388(4) 0.6586(4) 0.034(2) Uani 1 0 . C29 C -0.0105(5) 0.4938(4) 0.6231(4) 0.043(3) Uani 1 0 . C30 C 0.0443(5) 0.5460(4) 0.6759(4) 0.039(3) Uani 1 0 . C31 C 0.0627(4) 0.5410(3) 0.7659(4) 0.027(2) Uani 1 0 . C32 C 0.1154(4) 0.5960(3) 0.8282(4) 0.029(2) Uani 1 0 . C33 C 0.1599(4) 0.6538(4) 0.8021(4) 0.034(2) Uani 1 0 . C34 C 0.2083(4) 0.7025(4) 0.8618(5) 0.038(3) Uani 1 0 . C35 C 0.2130(4) 0.6955(4) 0.9489(4) 0.036(2) Uani 1 0 . C36 C 0.1679(4) 0.6360(3) 0.9738(4) 0.030(2) Uani 1 0 . N37 N 0.1196(3) 0.5879(3) 0.9127(3) 0.0242(17) Uani 1 0 . C38 C 0.1774(4) 0.6253(3) 1.0669(4) 0.027(2) Uani 1 0 . C39 C 0.2724(4) 0.5929(3) 1.1180(4) 0.028(2) Uani 1 0 . N40 N 0.2349(3) 0.5037(3) 1.2161(3) 0.0224(17) Uani 1 0 . C41 C 0.2767(4) 0.5674(3) 1.2075(4) 0.027(2) Uani 1 0 . C42 C 0.3219(4) 0.6091(4) 1.2805(4) 0.035(2) Uani 1 0 . C43 C 0.3247(4) 0.5861(4) 1.3626(4) 0.037(2) Uani 1 0 . C44 C 0.2821(4) 0.5221(4) 1.3709(4) 0.030(2) Uani 1 0 . C45 C 0.2372(4) 0.4818(3) 1.2967(4) 0.025(2) Uani 1 0 . C46 C 0.1879(4) 0.4126(3) 1.3013(4) 0.024(2) Uani 1 0 . C47 C 0.1798(5) 0.3850(4) 1.3791(4) 0.036(2) Uani 1 0 . C48 C 0.1289(5) 0.3228(4) 1.3774(4) 0.038(3) Uani 1 0 . C49 C 0.0837(4) 0.2894(3) 1.2987(4) 0.031(2) Uani 1 0 . C50 C 0.0949(4) 0.3183(3) 1.2236(4) 0.027(2) Uani 1 0 . N51 N 0.1452(3) 0.3785(3) 1.2241(3) 0.0229(17) Uani 1 0 . FE52 FE 0.09420(7) 0.77174(6) 0.46665(7) 0.0392(4) Uani 1 0 . CL53 CL 0.18890(14) 0.72835(11) 0.40168(16) 0.0616(9) Uani 1 0 . CL54 CL 0.08806(12) 0.89107(9) 0.45025(11) 0.0399(6) Uani 1 0 . CL55 CL 0.1468(2) 0.74038(14) 0.60448(16) 0.0822(12) Uani 1 0 . CL56 CL -0.04554(13) 0.72803(11) 0.40725(17) 0.0650(9) Uani 1 0 . C57 C -0.2386(5) 0.5946(5) 0.3200(5) 0.053(3) Uani 1 0 . C58 C -0.2102(5) 0.5414(5) 0.3912(5) 0.043(3) Uani 1 0 . N59 N -0.1889(5) 0.4990(4) 0.4466(4) 0.057(3) Uani 1 0 . H1 H 0.5496 0.4052 1.1537 0.0446 Uiso 1 0 . H2 H 0.6827 0.4079 1.2756 0.0525 Uiso 1 0 . H3 H 0.6728 0.3967 1.4161 0.0543 Uiso 1 0 . H4 H 0.5292 0.3846 1.4348 0.0558 Uiso 1 0 . H5 H 0.395 0.3811 1.3147 0.048 Uiso 1 0 . H6 H 0.0012 0.2814 0.8031 0.0413 Uiso 1 0 . H7 H -0.0357 0.1647 0.7433 0.0463 Uiso 1 0 . H8 H -0.0337 0.0655 0.8327 0.0457 Uiso 1 0 . H9 H 0.0171 0.0786 0.9834 0.0484 Uiso 1 0 . H10 H 0.0594 0.1948 1.0464 0.0398 Uiso 1 0 . H11 H -0.0486 0.3965 0.7717 0.0439 Uiso 1 0 . H12 H -0.0866 0.4032 0.6226 0.0459 Uiso 1 0 . H13 H -0.0234 0.4955 0.5616 0.0552 Uiso 1 0 . H14 H 0.0689 0.5849 0.6512 0.0504 Uiso 1 0 . H15 H 0.1563 0.6588 0.7424 0.0472 Uiso 1 0 . H16 H 0.2395 0.7417 0.8446 0.0499 Uiso 1 0 . H17 H 0.246 0.7305 0.9911 0.0482 Uiso 1 0 . H18 H 0.1709 0.6715 1.0919 0.039 Uiso 1 0 . H19 H 0.1302 0.5935 1.0712 0.039 Uiso 1 0 . H20 H 0.2835 0.5522 1.0863 0.0406 Uiso 1 0 . H21 H 0.3182 0.6289 1.1236 0.0406 Uiso 1 0 . H22 H 0.3505 0.654 1.2739 0.0468 Uiso 1 0 . H23 H 0.3563 0.6145 1.4128 0.0493 Uiso 1 0 . H24 H 0.2835 0.5055 1.4272 0.0419 Uiso 1 0 . H25 H 0.2096 0.4092 1.4329 0.0479 Uiso 1 0 . H26 H 0.1248 0.3033 1.4304 0.0517 Uiso 1 0 . H27 H 0.0465 0.2474 1.2962 0.0445 Uiso 1 0 . H28 H 0.0655 0.2945 1.1693 0.0405 Uiso 1 0 . H29 H -0.1858 0.612 0.3076 0.0651 Uiso 1 0 . H30 H -0.2794 0.5719 0.2693 0.0651 Uiso 1 0 . H31 H -0.2692 0.6344 0.3366 0.0651 Uiso 1 0 .