data_ic6077 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C52 H46 Fe N O P2 S4' _chemical_formula_weight 946.93 _chemical_melting_point ? _chemical_compound_source ? 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.0817(1) _cell_length_b 18.3646(1) _cell_length_c 16.9950(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.718(1) _cell_angle_gamma 90.00 _cell_volume 4704.98(7) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 6975 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 1.337 _exptl_crystal_density_method ? _exptl_crystal_F_000 1972 _exptl_absorpt_coefficient_mu 0.605 _exptl_absorpt_correction_type ' empirical used sadabs' _exptl_absorpt_correction_T_min 0.5975 _exptl_absorpt_correction_T_max 0.8015 _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 'Siemens SMART CCD' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 27679 _diffrn_reflns_av_R_equivalents 0.0550 _diffrn_reflns_av_sigmaI/netI 0.0572 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8264 _reflns_number_observed 5472 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SAINT' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 686 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+3.0147P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7578 _refine_ls_number_parameters 550 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0893 _refine_ls_R_factor_obs 0.0495 _refine_ls_wR_factor_all 0.1296 _refine_ls_wR_factor_obs 0.1086 _refine_ls_goodness_of_fit_all 1.005 _refine_ls_goodness_of_fit_obs 1.076 _refine_ls_restrained_S_all 1.029 _refine_ls_restrained_S_obs 1.076 _refine_ls_shift/esd_max 0.005 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Fe Fe 0.16331(3) 0.03104(3) 0.30621(3) 0.0488(2) Uani 1 d . . S1 S 0.15341(7) 0.13313(5) 0.37707(6) 0.0589(3) Uani 1 d . . S2 S 0.06508(7) 0.07733(6) 0.21958(6) 0.0604(3) Uani 1 d . . S3 S 0.18724(6) -0.05674(6) 0.21860(6) 0.0587(3) Uani 1 d . . S4 S 0.29417(7) 0.00670(6) 0.36503(6) 0.0638(3) Uani 1 d . . P1 P 0.63123(6) 0.04623(5) 0.18267(5) 0.0416(2) Uani 1 d . . P2 P 0.69215(6) -0.11014(5) 0.15790(5) 0.0407(2) Uani 1 d . . O1 O 0.0738(2) -0.03157(14) 0.3777(2) 0.0701(8) Uani 1 d . . N1 N 0.6397(2) -0.03650(15) 0.1612(2) 0.0501(7) Uani 1 d . . C1 C 0.0590(2) 0.1778(2) 0.3370(2) 0.0521(9) Uani 1 d . . C2 C 0.0227(3) 0.2389(2) 0.3739(3) 0.0678(12) Uani 1 d . . H2A H 0.0484(3) 0.2562(2) 0.4207(3) 0.081 Uiso 1 calc R . C3 C -0.0507(3) 0.2735(2) 0.3414(3) 0.0770(13) Uani 1 d . . H3A H -0.0745(3) 0.3135(2) 0.3667(3) 0.092 Uiso 1 calc R . C4 C -0.0887(3) 0.2492(2) 0.2721(3) 0.0802(14) Uani 1 d . . H4A H -0.1381(3) 0.2729(2) 0.2502(3) 0.096 Uiso 1 calc R . C5 C -0.0534(3) 0.1892(2) 0.2345(3) 0.0642(11) Uani 1 d . . H5A H -0.0791(3) 0.1730(2) 0.1873(3) 0.077 Uiso 1 calc R . C6 C 0.0198(2) 0.1531(2) 0.2668(2) 0.0520(9) Uani 1 d . . C7 C 0.2884(2) -0.0968(2) 0.2489(2) 0.0565(10) Uani 1 d . . C8 C 0.3235(3) -0.1551(2) 0.2072(3) 0.0667(11) Uani 1 d . . H8A H 0.2922(3) -0.1737(2) 0.1637(3) 0.080 Uiso 1 calc R . C9 C 0.4038(3) -0.1854(2) 0.2297(3) 0.0762(13) Uani 1 d . . H9A H 0.4272(3) -0.2236(2) 0.2011(3) 0.091 Uiso 1 calc R . C10 C 0.4490(3) -0.1585(3) 0.2947(3) 0.0827(15) Uani 1 d . . H10A H 0.5028(3) -0.1793(3) 0.3105(3) 0.099 Uiso 1 calc R . C11 C 0.4157(3) -0.1012(2) 0.3368(3) 0.0720(12) Uani 1 d . . H11A H 0.4473(3) -0.0838(2) 0.3807(3) 0.086 Uiso 1 calc R . C12 C 0.3356(2) -0.0689(2) 0.3144(2) 0.0582(10) Uani 1 d . . C13 C 0.0848(4) -0.1055(3) 0.3981(4) 0.109(2) Uani 1 d . . H13A H 0.1273(4) -0.1101(3) 0.4419(4) 0.131 Uiso 1 calc R . H13B H 0.1070(4) -0.1325(3) 0.3538(4) 0.131 Uiso 1 calc R . C14 C 0.0010(4) -0.1335(3) 0.4196(5) 0.155(3) Uani 1 d . . H14A H 0.0039(4) -0.1507(3) 0.4736(5) 0.185 Uiso 1 calc R . H14B H -0.0160(4) -0.1740(3) 0.3857(5) 0.185 Uiso 1 calc R . C15 C -0.0648(4) -0.0736(4) 0.4110(5) 0.150(3) Uani 1 d . . H15A H -0.1125(4) -0.0873(4) 0.3743(5) 0.180 Uiso 1 calc R . H15B H -0.0900(4) -0.0621(4) 0.4613(5) 0.180 Uiso 1 calc R . C16 C -0.0173(3) -0.0131(3) 0.3818(4) 0.107(2) Uani 1 d . . H16A H -0.0405(3) 0.0001(3) 0.3299(4) 0.128 Uiso 1 calc R . H16B H -0.0241(3) 0.0284(3) 0.4164(4) 0.128 Uiso 1 calc R . C17 C 0.5162(2) 0.0714(2) 0.1714(2) 0.0432(8) Uani 1 d . . C18 C 0.4539(3) 0.0212(2) 0.1456(2) 0.0586(10) Uani 1 d . . H18A H 0.4712(3) -0.0260(2) 0.1334(2) 0.070 Uiso 1 calc R . C19 C 0.3661(3) 0.0411(2) 0.1378(3) 0.0687(12) Uani 1 d . . H19A H 0.3245(3) 0.0075(2) 0.1191(3) 0.082 Uiso 1 calc R . C20 C 0.3394(3) 0.1098(2) 0.1575(2) 0.0636(11) Uani 1 d . . H20A H 0.2797(3) 0.1224(2) 0.1533(2) 0.076 Uiso 1 calc R . C21 C 0.4003(3) 0.1596(2) 0.1829(3) 0.0697(12) Uani 1 d . . H21A H 0.3826(3) 0.2065(2) 0.1956(3) 0.084 Uiso 1 calc R . C22 C 0.4879(3) 0.1404(2) 0.1901(3) 0.0659(11) Uani 1 d . . H22A H 0.5292(3) 0.1748(2) 0.2079(3) 0.079 Uiso 1 calc R . C23 C 0.6643(3) 0.0672(2) 0.2829(2) 0.0489(9) Uani 1 d . . C24 C 0.6039(3) 0.0583(2) 0.3419(2) 0.0643(11) Uani 1 d . . H24A H 0.5451(3) 0.0469(2) 0.3289(2) 0.077 Uiso 1 calc R . C25 C 0.6302(4) 0.0662(3) 0.4195(3) 0.0873(15) Uani 1 d . . H25A H 0.5900(4) 0.0587(3) 0.4591(3) 0.105 Uiso 1 calc R . C26 C 0.7154(5) 0.0851(3) 0.4381(3) 0.105(2) Uani 1 d . . H26A H 0.7327(5) 0.0908(3) 0.4907(3) 0.126 Uiso 1 calc R . C27 C 0.7766(4) 0.0959(3) 0.3808(3) 0.100(2) Uani 1 d . . H27A H 0.8345(4) 0.1095(3) 0.3945(3) 0.120 Uiso 1 calc R . C28 C 0.7506(3) 0.0862(2) 0.3019(3) 0.0695(12) Uani 1 d . . H28A H 0.7914(3) 0.0925(2) 0.2625(3) 0.083 Uiso 1 calc R . C29 C 0.6938(2) 0.1049(2) 0.1201(2) 0.0440(8) Uani 1 d . . C30 C 0.7285(3) 0.0784(2) 0.0518(2) 0.0604(10) Uani 1 d . . H30A H 0.7215(3) 0.0295(2) 0.0391(2) 0.073 Uiso 1 calc R . C31 C 0.7736(3) 0.1239(3) 0.0021(3) 0.0793(13) Uani 1 d . . H31A H 0.7981(3) 0.1052(3) -0.0433(3) 0.095 Uiso 1 calc R . C32 C 0.7822(3) 0.1964(3) 0.0194(3) 0.0813(14) Uani 1 d . . H32A H 0.8119(3) 0.2270(3) -0.0145(3) 0.098 Uiso 1 calc R . C33 C 0.7471(3) 0.2238(2) 0.0865(3) 0.0751(13) Uani 1 d . . H33A H 0.7521(3) 0.2732(2) 0.0978(3) 0.090 Uiso 1 calc R . C34 C 0.7042(3) 0.1783(2) 0.1375(2) 0.0561(10) Uani 1 d . . H34A H 0.6821(3) 0.1970(2) 0.1838(2) 0.067 Uiso 1 calc R . C35 C 0.7926(2) -0.1040(2) 0.1044(2) 0.0421(8) Uani 1 d . . C36 C 0.8676(3) -0.0714(2) 0.1389(2) 0.0536(9) Uani 1 d . . H36A H 0.8669(3) -0.0560(2) 0.1911(2) 0.064 Uiso 1 calc R . C37 C 0.9427(3) -0.0618(2) 0.0962(3) 0.0638(11) Uani 1 d . . H37A H 0.9928(3) -0.0405(2) 0.1197(3) 0.077 Uiso 1 calc R . C38 C 0.9439(3) -0.0836(2) 0.0190(3) 0.0658(11) Uani 1 d . . H38A H 0.9948(3) -0.0770(2) -0.0097(3) 0.079 Uiso 1 calc R . C39 C 0.8705(3) -0.1150(2) -0.0156(2) 0.0643(11) Uani 1 d . . H39A H 0.8715(3) -0.1293(2) -0.0680(2) 0.077 Uiso 1 calc R . C40 C 0.7954(3) -0.1256(2) 0.0263(2) 0.0528(9) Uani 1 d . . H40A H 0.7460(3) -0.1474(2) 0.0023(2) 0.063 Uiso 1 calc R . C41 C 0.6217(2) -0.1757(2) 0.1080(2) 0.0416(8) Uani 1 d . . C42 C 0.6320(2) -0.2497(2) 0.1193(2) 0.0537(9) Uani 1 d . . H42A H 0.6769(2) -0.2667(2) 0.1532(2) 0.064 Uiso 1 calc R . C43 C 0.5763(3) -0.2986(2) 0.0808(3) 0.0666(11) Uani 1 d . . H43A H 0.5829(3) -0.3483(2) 0.0896(3) 0.080 Uiso 1 calc R . C44 C 0.5117(3) -0.2741(3) 0.0301(3) 0.0757(13) Uani 1 d . . H44A H 0.4746(3) -0.3072(3) 0.0040(3) 0.091 Uiso 1 calc R . C45 C 0.5010(3) -0.2007(3) 0.0170(3) 0.0732(12) Uani 1 d . . H45A H 0.4566(3) -0.1842(3) -0.0178(3) 0.088 Uiso 1 calc R . C46 C 0.5559(3) -0.1516(2) 0.0554(2) 0.0589(10) Uani 1 d . . H46A H 0.5488(3) -0.1020(2) 0.0461(2) 0.071 Uiso 1 calc R . C47 C 0.7224(2) -0.1462(2) 0.2537(2) 0.0405(8) Uani 1 d . . C48 C 0.7877(2) -0.1991(2) 0.2618(2) 0.0500(9) Uani 1 d . . H48A H 0.8174(2) -0.2152(2) 0.2179(2) 0.060 Uiso 1 calc R . C49 C 0.8088(3) -0.2281(2) 0.3351(3) 0.0593(10) Uani 1 d . . H49A H 0.8517(3) -0.2642(2) 0.3404(3) 0.071 Uiso 1 calc R . C50 C 0.7664(3) -0.2034(2) 0.3997(3) 0.0639(11) Uani 1 d . . H50A H 0.7805(3) -0.2231(2) 0.4489(3) 0.077 Uiso 1 calc R . C51 C 0.7035(3) -0.1500(2) 0.3928(2) 0.0624(11) Uani 1 d . . H51A H 0.6762(3) -0.1326(2) 0.4374(2) 0.075 Uiso 1 calc R . C52 C 0.6804(2) -0.1216(2) 0.3197(2) 0.0517(9) Uani 1 d . . H52A H 0.6367(2) -0.0860(2) 0.3149(2) 0.062 Uiso 1 calc R . 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 Fe 0.0525(3) 0.0477(3) 0.0460(3) -0.0015(2) -0.0016(2) -0.0050(2) S1 0.0684(6) 0.0537(6) 0.0540(6) -0.0080(5) -0.0089(5) -0.0069(5) S2 0.0751(7) 0.0596(6) 0.0459(6) -0.0059(5) -0.0086(5) 0.0074(5) S3 0.0536(6) 0.0617(6) 0.0603(6) -0.0138(5) -0.0071(5) 0.0032(5) S4 0.0644(6) 0.0653(7) 0.0608(7) -0.0005(5) -0.0153(5) -0.0034(5) P1 0.0495(5) 0.0363(5) 0.0388(5) -0.0001(4) -0.0021(4) 0.0045(4) P2 0.0516(5) 0.0330(5) 0.0372(5) 0.0003(4) -0.0027(4) 0.0029(4) O1 0.063(2) 0.055(2) 0.093(2) 0.0095(15) 0.012(2) -0.0078(14) N1 0.062(2) 0.039(2) 0.049(2) -0.0019(13) -0.0052(15) 0.0086(14) C1 0.057(2) 0.042(2) 0.057(2) 0.003(2) 0.007(2) -0.006(2) C2 0.080(3) 0.053(2) 0.071(3) -0.009(2) 0.010(2) -0.007(2) C3 0.086(3) 0.053(3) 0.094(4) -0.008(3) 0.015(3) 0.008(2) C4 0.071(3) 0.061(3) 0.108(4) 0.008(3) 0.004(3) 0.010(2) C5 0.070(3) 0.058(3) 0.064(3) 0.007(2) -0.005(2) -0.002(2) C6 0.055(2) 0.047(2) 0.053(2) 0.006(2) 0.005(2) -0.002(2) C7 0.053(2) 0.054(2) 0.063(3) 0.011(2) 0.009(2) 0.001(2) C8 0.069(3) 0.056(3) 0.075(3) 0.003(2) 0.007(2) 0.007(2) C9 0.077(3) 0.058(3) 0.095(4) 0.018(3) 0.018(3) 0.014(2) C10 0.057(3) 0.069(3) 0.122(5) 0.031(3) 0.002(3) 0.011(2) C11 0.058(3) 0.065(3) 0.092(3) 0.024(3) -0.011(2) -0.004(2) C12 0.049(2) 0.058(2) 0.068(3) 0.019(2) 0.001(2) -0.007(2) C13 0.114(4) 0.079(4) 0.137(5) 0.035(3) 0.023(4) 0.003(3) C14 0.111(5) 0.082(4) 0.273(10) 0.054(5) 0.040(6) -0.020(4) C15 0.098(5) 0.112(5) 0.240(9) 0.041(6) 0.019(5) -0.032(4) C16 0.073(3) 0.112(4) 0.137(5) 0.030(4) 0.027(3) -0.006(3) C17 0.051(2) 0.037(2) 0.042(2) 0.003(2) -0.001(2) 0.003(2) C18 0.059(2) 0.042(2) 0.074(3) 0.002(2) -0.001(2) 0.000(2) C19 0.053(2) 0.068(3) 0.085(3) 0.009(2) -0.004(2) -0.010(2) C20 0.046(2) 0.078(3) 0.067(3) 0.010(2) 0.002(2) 0.012(2) C21 0.059(3) 0.060(3) 0.089(3) -0.014(2) -0.004(2) 0.018(2) C22 0.058(3) 0.051(2) 0.087(3) -0.019(2) -0.013(2) 0.005(2) C23 0.066(2) 0.041(2) 0.039(2) -0.002(2) -0.005(2) 0.008(2) C24 0.081(3) 0.067(3) 0.045(2) -0.004(2) 0.008(2) 0.009(2) C25 0.126(5) 0.091(4) 0.046(3) -0.001(2) 0.014(3) 0.016(3) C26 0.148(6) 0.119(5) 0.046(3) -0.007(3) -0.018(4) 0.015(4) C27 0.106(4) 0.117(4) 0.073(4) -0.003(3) -0.049(3) -0.002(3) C28 0.072(3) 0.078(3) 0.057(3) 0.000(2) -0.016(2) 0.001(2) C29 0.047(2) 0.043(2) 0.042(2) 0.003(2) -0.003(2) 0.004(2) C30 0.075(3) 0.050(2) 0.056(3) 0.008(2) 0.007(2) 0.005(2) C31 0.096(3) 0.081(3) 0.063(3) 0.012(2) 0.023(3) 0.010(3) C32 0.088(3) 0.083(4) 0.074(3) 0.027(3) 0.013(3) -0.015(3) C33 0.095(3) 0.056(3) 0.073(3) 0.009(2) -0.008(3) -0.020(2) C34 0.066(2) 0.052(2) 0.049(2) 0.001(2) -0.004(2) -0.001(2) C35 0.056(2) 0.030(2) 0.039(2) 0.0024(15) -0.004(2) 0.003(2) C36 0.064(2) 0.051(2) 0.046(2) -0.006(2) -0.001(2) -0.008(2) C37 0.065(3) 0.059(3) 0.067(3) -0.002(2) -0.006(2) -0.020(2) C38 0.071(3) 0.059(3) 0.069(3) 0.002(2) 0.019(2) -0.018(2) C39 0.081(3) 0.067(3) 0.046(2) -0.008(2) 0.017(2) -0.017(2) C40 0.062(2) 0.051(2) 0.045(2) -0.007(2) 0.000(2) -0.013(2) C41 0.046(2) 0.041(2) 0.037(2) -0.001(2) 0.001(2) 0.001(2) C42 0.060(2) 0.045(2) 0.056(2) -0.001(2) -0.003(2) 0.003(2) C43 0.085(3) 0.044(2) 0.071(3) -0.005(2) -0.004(2) -0.013(2) C44 0.086(3) 0.074(3) 0.066(3) -0.013(2) -0.012(3) -0.029(3) C45 0.075(3) 0.084(3) 0.059(3) 0.001(2) -0.023(2) -0.011(3) C46 0.074(3) 0.047(2) 0.055(2) 0.001(2) -0.012(2) -0.002(2) C47 0.047(2) 0.034(2) 0.040(2) 0.0009(15) -0.004(2) 0.000(2) C48 0.058(2) 0.045(2) 0.047(2) 0.000(2) -0.001(2) 0.003(2) C49 0.063(3) 0.050(2) 0.064(3) 0.013(2) -0.014(2) 0.000(2) C50 0.080(3) 0.056(3) 0.055(3) 0.020(2) -0.014(2) -0.015(2) C51 0.087(3) 0.060(3) 0.041(2) 0.004(2) 0.011(2) -0.011(2) C52 0.061(2) 0.045(2) 0.050(2) 0.006(2) 0.007(2) 0.002(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe O1 2.172(3) . ? Fe S2 2.2260(11) . ? Fe S4 2.2306(11) . ? Fe S3 2.2311(11) . ? Fe S1 2.2358(11) . ? S1 C1 1.762(4) . ? S2 C6 1.755(4) . ? S3 C7 1.757(4) . ? S4 C12 1.758(4) . ? P1 N1 1.568(3) . ? P1 C17 1.799(3) . ? P1 C29 1.801(3) . ? P1 C23 1.803(4) . ? P2 N1 1.569(3) . ? P2 C35 1.793(4) . ? P2 C41 1.800(3) . ? P2 C47 1.803(3) . ? O1 C13 1.410(5) . ? O1 C16 1.419(5) . ? C1 C6 1.392(5) . ? C1 C2 1.405(5) . ? C2 C3 1.376(6) . ? C3 C4 1.370(6) . ? C4 C5 1.388(6) . ? C5 C6 1.387(5) . ? C7 C8 1.396(5) . ? C7 C12 1.401(5) . ? C8 C9 1.376(6) . ? C9 C10 1.372(7) . ? C10 C11 1.376(6) . ? C11 C12 1.389(5) . ? C13 C14 1.423(7) . ? C14 C15 1.485(8) . ? C15 C16 1.420(7) . ? C17 C18 1.378(5) . ? C17 C22 1.379(5) . ? C18 C19 1.376(5) . ? C19 C20 1.369(6) . ? C20 C21 1.357(5) . ? C21 C22 1.369(5) . ? C23 C28 1.377(5) . ? C23 C24 1.384(5) . ? C24 C25 1.375(6) . ? C25 C26 1.358(7) . ? C26 C27 1.376(8) . ? C27 C28 1.398(6) . ? C29 C30 1.376(5) . ? C29 C34 1.387(5) . ? C30 C31 1.383(6) . ? C31 C32 1.368(6) . ? C32 C33 1.368(6) . ? C33 C34 1.378(5) . ? C35 C40 1.387(5) . ? C35 C36 1.394(5) . ? C36 C37 1.375(5) . ? C37 C38 1.372(5) . ? C38 C39 1.366(5) . ? C39 C40 1.369(5) . ? C41 C42 1.380(5) . ? C41 C46 1.388(5) . ? C42 C43 1.383(5) . ? C43 C44 1.357(6) . ? C44 C45 1.376(6) . ? C45 C46 1.375(5) . ? C47 C52 1.380(5) . ? C47 C48 1.389(4) . ? C48 C49 1.382(5) . ? C49 C50 1.364(6) . ? C50 C51 1.368(5) . ? C51 C52 1.382(5) . ? 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 Fe S2 99.20(8) . . ? O1 Fe S4 101.50(9) . . ? S2 Fe S4 159.28(5) . . ? O1 Fe S3 96.12(8) . . ? S2 Fe S3 87.26(4) . . ? S4 Fe S3 89.75(4) . . ? O1 Fe S1 95.16(8) . . ? S2 Fe S1 88.98(4) . . ? S4 Fe S1 89.95(4) . . ? S3 Fe S1 168.55(5) . . ? C1 S1 Fe 104.41(13) . . ? C6 S2 Fe 105.11(13) . . ? C7 S3 Fe 105.29(15) . . ? C12 S4 Fe 105.16(14) . . ? N1 P1 C17 107.9(2) . . ? N1 P1 C29 113.3(2) . . ? C17 P1 C29 107.7(2) . . ? N1 P1 C23 113.9(2) . . ? C17 P1 C23 106.5(2) . . ? C29 P1 C23 107.2(2) . . ? N1 P2 C35 113.5(2) . . ? N1 P2 C41 107.6(2) . . ? C35 P2 C41 107.4(2) . . ? N1 P2 C47 113.5(2) . . ? C35 P2 C47 106.6(2) . . ? C41 P2 C47 108.0(2) . . ? C13 O1 C16 109.0(4) . . ? C13 O1 Fe 125.3(3) . . ? C16 O1 Fe 121.3(3) . . ? P2 N1 P1 152.6(2) . . ? C6 C1 C2 118.8(4) . . ? C6 C1 S1 119.8(3) . . ? C2 C1 S1 121.4(3) . . ? C3 C2 C1 120.6(4) . . ? C4 C3 C2 120.5(4) . . ? C3 C4 C5 119.8(4) . . ? C4 C5 C6 120.6(4) . . ? C5 C6 C1 119.7(4) . . ? C5 C6 S2 120.9(3) . . ? C1 C6 S2 119.3(3) . . ? C8 C7 C12 119.5(4) . . ? C8 C7 S3 120.8(3) . . ? C12 C7 S3 119.7(3) . . ? C9 C8 C7 120.9(4) . . ? C10 C9 C8 119.3(4) . . ? C9 C10 C11 120.9(4) . . ? C10 C11 C12 120.8(5) . . ? C11 C12 C7 118.6(4) . . ? C11 C12 S4 121.5(4) . . ? C7 C12 S4 119.9(3) . . ? O1 C13 C14 108.2(5) . . ? C13 C14 C15 107.6(5) . . ? C16 C15 C14 105.8(5) . . ? O1 C16 C15 109.2(5) . . ? C18 C17 C22 118.4(3) . . ? C18 C17 P1 120.6(3) . . ? C22 C17 P1 121.0(3) . . ? C17 C18 C19 119.9(4) . . ? C20 C19 C18 120.7(4) . . ? C21 C20 C19 119.8(4) . . ? C20 C21 C22 119.9(4) . . ? C21 C22 C17 121.4(4) . . ? C28 C23 C24 120.0(4) . . ? C28 C23 P1 120.5(3) . . ? C24 C23 P1 119.3(3) . . ? C25 C24 C23 120.3(4) . . ? C26 C25 C24 119.6(5) . . ? C25 C26 C27 121.5(5) . . ? C26 C27 C28 119.0(5) . . ? C23 C28 C27 119.5(5) . . ? C30 C29 C34 118.7(3) . . ? C30 C29 P1 120.3(3) . . ? C34 C29 P1 120.9(3) . . ? C29 C30 C31 120.5(4) . . ? C32 C31 C30 120.1(4) . . ? C33 C32 C31 120.0(4) . . ? C32 C33 C34 120.1(4) . . ? C33 C34 C29 120.5(4) . . ? C40 C35 C36 118.5(3) . . ? C40 C35 P2 121.2(3) . . ? C36 C35 P2 120.1(3) . . ? C37 C36 C35 120.2(4) . . ? C38 C37 C36 120.2(4) . . ? C39 C38 C37 120.1(4) . . ? C38 C39 C40 120.5(4) . . ? C39 C40 C35 120.5(3) . . ? C42 C41 C46 118.6(3) . . ? C42 C41 P2 122.0(3) . . ? C46 C41 P2 119.4(3) . . ? C41 C42 C43 120.7(4) . . ? C44 C43 C42 119.9(4) . . ? C43 C44 C45 120.5(4) . . ? C46 C45 C44 120.0(4) . . ? C45 C46 C41 120.4(4) . . ? C52 C47 C48 119.3(3) . . ? C52 C47 P2 120.2(3) . . ? C48 C47 P2 120.4(3) . . ? C49 C48 C47 120.2(3) . . ? C50 C49 C48 119.8(4) . . ? C49 C50 C51 120.6(4) . . ? C50 C51 C52 120.3(4) . . ? C47 C52 C51 119.8(4) . . ? _refine_diff_density_max 0.430 _refine_diff_density_min -0.260 _refine_diff_density_rms 0.061