Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Prof Paul Beer' _publ_contact_author_address ; Department of Chemistry University of Oxford Inogranic Chemistry Laboratory South Parks Road Oxford OX13QR UNITED KINGDOM ; _publ_contact_author_email PAUL.BEER@CHEM.OX.AC.UK _publ_section_title ; Ditopic Redox-active Polyferrocenyl Zinc(II) Dithiocarbamate Macrocyclic Receptors: Synthesis, Coordination and Electrochemical Recognition Properties ; _publ_section_references ; Kabsch, W. (1988), J.Appl.Cryst 21 916-932. Sheldrick, G.M. (1990) SHELX86, Acta Cryst. A46 467-480. Sheldrick, G.M. (1993) SHELXL program for crystallography refinement. University of Gottingen, Germany. Spek, A.L., (1994) PLATON-94 program, Utrecht University, The Netherlands Walker, N. and Stuart, D., Acta Crystl 1983 A39 158. ; loop_ _publ_author_name P.D.Beer 'David Curiel' M.Drew 'Siu-Wai Lai' 'Wallace Wong' data_1 _database_code_depnum_ccdc_archive 'CCDC 254584' _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C61 H72 Cl2 Fe4 N4 O6 S8 Zn2 ' _chemical_formula_weight 1638.74 _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' Zn Zn 0.2839 1.4301 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/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 11.731(14) _cell_length_b 12.054(14) _cell_length_c 28.124(32) _cell_angle_alpha 90.00 _cell_angle_beta 91.496(10) _cell_angle_gamma 90.00 _cell_volume 3975.5(80) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description parallelopiped _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.369 _exptl_crystal_density_method ? _exptl_crystal_F_000 1680 _exptl_absorpt_coefficient_mu 1.626 _exptl_absorpt_correction_type DIFABS _exptl_absorpt_correction_T_min 0.542 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_standards_interval_count ? _diffrn_measurement_device 'Marresearch Image Plate' _diffrn_measurement_method '95 frames at 2^o intervals, counting time 2 min.' _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8103 _diffrn_reflns_av_R_equivalents 0.2377 _diffrn_reflns_av_sigmaI/netI 0.3110 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 26.07 _reflns_number_total 5369 _reflns_number_observed 1991 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'XDS (Kabsch, 1991)' _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics PLATON(Spek,1994) _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 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^)+(0.1564P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5369 _refine_ls_number_parameters 391 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.2252 _refine_ls_R_factor_obs 0.0936 _refine_ls_wR_factor_all 0.2799 _refine_ls_wR_factor_obs 0.2344 _refine_ls_goodness_of_fit_all 0.886 _refine_ls_goodness_of_fit_obs 1.278 _refine_ls_restrained_S_all 0.889 _refine_ls_restrained_S_obs 1.284 _refine_ls_shift/esd_max -0.002 _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 Zn1 Zn 0.65664(12) 0.5342(2) -0.00601(5) 0.0642(7) Uani 1 d . . Fe2 Fe 0.5984(2) 0.6911(2) -0.20359(6) 0.0630(8) Uani 1 d . . Fe3 Fe 1.1016(2) 0.6583(2) -0.17247(7) 0.0773(8) Uani 1 d . . S1 S 0.4969(3) 0.5690(4) -0.05811(10) 0.0593(12) Uani 1 d . . S2 S 0.3699(3) 0.3548(4) -0.06113(10) 0.0712(14) Uani 1 d . . C3 C 0.4769(10) 0.4372(13) -0.0840(3) 0.053(4) Uani 1 d . . N4 N 0.5337(7) 0.4044(10) -0.1200(3) 0.047(3) Uani 1 d . . C5 C 0.5043(11) 0.2980(15) -0.1454(4) 0.063(5) Uani 1 d . . H5A H 0.5171(11) 0.3074(15) -0.1791(4) 0.076 Uiso 1 calc R . H5B H 0.4239(11) 0.2826(15) -0.1416(4) 0.076 Uiso 1 calc R . C6 C 0.5729(11) 0.1999(15) -0.1274(4) 0.068(5) Uani 1 d . . H6A H 0.5813(11) 0.2036(15) -0.0930(4) 0.081 Uiso 1 calc R . H6B H 0.5332(11) 0.1316(15) -0.1355(4) 0.081 Uiso 1 calc R . O7 O 0.6813(7) 0.2002(10) -0.1478(3) 0.074(3) Uani 1 d . . C8 C 0.7614(26) 0.0992(25) -0.1427(12) 0.238(18) Uani 1 d . . H8A H 0.7548(26) 0.0721(25) -0.1104(12) 0.285 Uiso 1 calc R . H8B H 0.7307(26) 0.0418(25) -0.1635(12) 0.285 Uiso 1 calc R . C9 C 0.8699(11) 0.1066(20) -0.1509(6) 0.105(8) Uani 1 d . . H9A H 0.8792(11) 0.1466(20) -0.1804(6) 0.126 Uiso 1 calc R . H9B H 0.8999(11) 0.0324(20) -0.1552(6) 0.126 Uiso 1 calc R . O10 O 0.9350(8) 0.1598(13) -0.1150(3) 0.087(4) Uani 1 d . . C11 C 0.9193(12) 0.2791(18) -0.1152(4) 0.075(5) Uani 1 d . . H11A H 0.8393(12) 0.2984(18) -0.1133(4) 0.090 Uiso 1 calc R . H11B H 0.9498(12) 0.3120(18) -0.1437(4) 0.090 Uiso 1 calc R . C12 C 0.9859(11) 0.3169(15) -0.0710(4) 0.061(4) Uani 1 d . . H12A H 0.9625(11) 0.2746(15) -0.0436(4) 0.073 Uiso 1 calc R . H12B H 1.0669(11) 0.3051(15) -0.0751(4) 0.073 Uiso 1 calc R . N13 N 0.9632(8) 0.4345(13) -0.0637(3) 0.061(4) Uani 1 d . . C14 C 0.8653(11) 0.4701(14) -0.0439(4) 0.061(4) Uani 1 d . . S15 S 0.8311(3) 0.6118(4) -0.04067(11) 0.0687(13) Uani 1 d . . S16 S 0.7681(3) 0.3776(4) -0.02291(11) 0.0708(14) Uani 1 d . . C21 C 0.6252(9) 0.4678(13) -0.1412(3) 0.053(4) Uani 1 d . . H21A H 0.6887(9) 0.4189(13) -0.1476(3) 0.064 Uiso 1 calc R . H21B H 0.6518(9) 0.5244(13) -0.1190(3) 0.064 Uiso 1 calc R . C22 C 0.5831(10) 0.5221(12) -0.1873(3) 0.048(4) Uani 1 d . . C23 C 0.4762(10) 0.5709(13) -0.1953(4) 0.058(4) Uani 1 d . . H23 H 0.4189(10) 0.5753(13) -0.1732(4) 0.070 Uiso 1 calc R . C24 C 0.4688(10) 0.6114(13) -0.2409(4) 0.062(4) Uani 1 d . . H24 H 0.4055(10) 0.6441(13) -0.2557(4) 0.074 Uiso 1 calc R . C25 C 0.5809(14) 0.5928(16) -0.2618(5) 0.087(6) Uani 1 d . . H25 H 0.6024(14) 0.6124(16) -0.2922(5) 0.104 Uiso 1 calc R . C26 C 0.6479(11) 0.5411(14) -0.2276(4) 0.067(5) Uani 1 d . . H26 H 0.7241(11) 0.5219(14) -0.2308(4) 0.081 Uiso 1 calc R . C31 C 1.0502(11) 0.5164(16) -0.0808(4) 0.080(6) Uani 1 d . . H31A H 1.1252(11) 0.4951(16) -0.0686(4) 0.096 Uiso 1 calc R . H31B H 1.0330(11) 0.5893(16) -0.0683(4) 0.096 Uiso 1 calc R . C32 C 1.0520(9) 0.5220(13) -0.1357(4) 0.054(4) Uani 1 d . . C33 C 0.9625(10) 0.5621(14) -0.1664(4) 0.065(5) Uani 1 d . . H33 H 0.8932(10) 0.5915(14) -0.1572(4) 0.078 Uiso 1 calc R . C34 C 0.9993(12) 0.5486(14) -0.2138(4) 0.072(5) Uani 1 d . . H34 H 0.9548(12) 0.5582(14) -0.2414(4) 0.086 Uiso 1 calc R . C35 C 1.1144(12) 0.5183(15) -0.2116(5) 0.077(5) Uani 1 d . . H35 H 1.1613(12) 0.5127(15) -0.2377(5) 0.092 Uiso 1 calc R . C36 C 1.1513(13) 0.4960(18) -0.1607(5) 0.101(7) Uani 1 d . . H36 H 1.2216(13) 0.4714(18) -0.1488(5) 0.121 Uiso 1 calc R . C41 C 1.1530(17) 0.7786(16) -0.1228(6) 0.147(11) Uani 1 d G . H41 H 1.1662(17) 0.7689(16) -0.0904(6) 0.177 Uiso 1 calc R . C42 C 1.0486(13) 0.8121(15) -0.1451(7) 0.239(22) Uani 1 d G . H42 H 0.9813(17) 0.8283(24) -0.1297(10) 0.286 Uiso 1 calc R . C43 C 1.0648(18) 0.8167(17) -0.1949(6) 0.339(34) Uani 1 d G . H43 H 1.0101(26) 0.8363(26) -0.2179(9) 0.407 Uiso 1 calc R . C44 C 1.1793(20) 0.7860(18) -0.2034(7) 0.181(14) Uani 1 d G . H44 H 1.2128(30) 0.7820(27) -0.2330(8) 0.217 Uiso 1 calc R . C45 C 1.2339(11) 0.7625(16) -0.1589(9) 0.180(15) Uani 1 d G . H45 H 1.3093(11) 0.7404(24) -0.1542(14) 0.216 Uiso 1 calc R . C51 C 0.7361(12) 0.7950(17) -0.1969(6) 0.089(6) Uani 1 d . . H51 H 0.8106(12) 0.7834(17) -0.2062(6) 0.107 Uiso 1 calc R . C52 C 0.5560(18) 0.8504(17) -0.1951(10) 0.130(9) Uani 1 d . . H52 H 0.4860(18) 0.8815(17) -0.2041(10) 0.156 Uiso 1 calc R . C53 C 0.5781(20) 0.8035(18) -0.1491(7) 0.110(7) Uani 1 d . . H53 H 0.5284(20) 0.7999(18) -0.1239(7) 0.132 Uiso 1 calc R . C54 C 0.6956(15) 0.7624(18) -0.1500(6) 0.096(6) Uani 1 d . . H54 H 0.7356(15) 0.7242(18) -0.1262(6) 0.115 Uiso 1 calc R . C55 C 0.6520(14) 0.8456(18) -0.2269(6) 0.094(6) Uani 1 d . . H55 H 0.6569(14) 0.8692(18) -0.2583(6) 0.113 Uiso 1 calc R . C91 C 0.8133(24) 0.9099(31) 0.1303(11) 0.120(12) Uiso 0.50 d PD . H91A H 0.8571(24) 0.9723(31) 0.1426(11) 0.144 Uiso 0.50 calc PR . H91B H 0.8534(24) 0.8824(31) 0.1029(11) 0.144 Uiso 0.50 calc PR . Cl91 Cl 0.8223(5) 0.8068(7) 0.1732(2) 0.066(2) Uani 0.50 d PD . Cl92 Cl 0.6920(7) 0.9600(9) 0.1100(3) 0.095(3) Uani 0.50 d PD . O93 O 0.5865(21) 1.1494(27) 0.0159(8) 0.127(8) Uiso 0.50 d P . O94 O 0.9364(23) 0.9196(32) -0.0229(9) 0.154(10) Uiso 0.50 d P . 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 Zn1 0.0604(9) 0.078(2) 0.0539(8) -0.0091(8) 0.0004(6) 0.0013(10) Fe2 0.0619(12) 0.067(2) 0.0597(11) 0.0060(10) -0.0048(8) -0.0040(12) Fe3 0.0655(13) 0.072(2) 0.0950(14) -0.0014(14) 0.0078(10) -0.0008(14) S1 0.062(2) 0.062(4) 0.054(2) -0.005(2) 0.0006(13) 0.001(2) S2 0.070(2) 0.087(4) 0.057(2) -0.008(2) 0.0129(15) -0.014(2) C3 0.062(7) 0.063(14) 0.033(6) 0.010(6) -0.006(5) -0.016(8) N4 0.052(6) 0.058(11) 0.032(5) 0.005(5) -0.002(4) 0.010(6) C5 0.068(8) 0.078(16) 0.045(7) -0.005(8) 0.008(6) -0.001(9) C6 0.070(9) 0.072(16) 0.060(8) -0.019(8) -0.008(6) -0.014(10) O7 0.070(6) 0.071(11) 0.081(6) 0.008(5) -0.005(4) -0.014(6) C8 0.249(38) 0.064(26) 0.391(45) -0.011(28) -0.155(34) 0.042(29) C9 0.027(8) 0.116(23) 0.170(16) 0.009(14) -0.018(9) 0.010(11) O10 0.061(7) 0.093(13) 0.106(7) -0.014(7) -0.007(5) -0.005(7) C11 0.072(10) 0.081(19) 0.073(9) -0.001(9) 0.003(7) -0.007(11) C12 0.071(9) 0.058(15) 0.054(7) 0.001(7) -0.003(6) 0.024(9) N13 0.051(6) 0.084(14) 0.046(5) 0.005(6) -0.006(4) -0.006(7) C14 0.055(8) 0.063(15) 0.064(7) 0.004(7) -0.011(6) -0.001(8) S15 0.065(2) 0.077(4) 0.064(2) -0.003(2) 0.0025(15) -0.007(2) S16 0.069(2) 0.084(4) 0.060(2) 0.002(2) 0.009(2) 0.000(2) C21 0.053(7) 0.054(13) 0.053(7) -0.009(7) 0.005(5) -0.015(8) C22 0.058(8) 0.055(13) 0.031(6) -0.003(6) -0.002(5) 0.006(8) C23 0.051(8) 0.075(15) 0.048(7) -0.002(7) 0.011(5) -0.017(8) C24 0.047(8) 0.064(14) 0.073(9) 0.003(8) -0.011(6) -0.020(8) C25 0.109(13) 0.085(18) 0.065(9) 0.001(9) -0.020(8) 0.002(12) C26 0.071(9) 0.079(16) 0.052(7) -0.013(8) 0.017(7) 0.009(9) C31 0.068(9) 0.095(18) 0.078(9) -0.014(9) 0.006(7) -0.001(10) C32 0.032(6) 0.068(14) 0.062(7) -0.003(7) 0.003(5) 0.011(7) C33 0.035(7) 0.066(15) 0.095(10) -0.014(8) 0.002(6) -0.017(8) C34 0.081(10) 0.069(16) 0.066(8) -0.018(8) -0.007(7) -0.014(10) C35 0.078(10) 0.073(17) 0.082(9) 0.012(9) 0.022(7) 0.008(10) C36 0.091(11) 0.142(22) 0.072(9) 0.026(10) 0.035(8) 0.040(12) C41 0.211(25) 0.054(20) 0.172(22) 0.008(16) -0.083(19) -0.025(20) C42 0.479(55) 0.138(35) 0.103(15) -0.007(17) 0.075(26) -0.207(37) C43 0.114(23) 0.036(25) 0.859(108) -0.049(42) -0.140(38) 0.042(21) C44 0.256(37) 0.121(33) 0.168(21) 0.011(19) 0.020(21) -0.076(29) C45 0.062(12) 0.106(28) 0.376(42) -0.033(29) 0.085(22) -0.010(14) C51 0.059(10) 0.079(18) 0.130(13) -0.023(11) -0.004(9) -0.005(10) C52 0.096(15) 0.040(17) 0.249(26) -0.025(17) -0.089(15) 0.005(13) C53 0.154(19) 0.064(19) 0.112(13) -0.021(12) -0.014(12) -0.019(15) C54 0.092(12) 0.093(20) 0.102(12) 0.008(11) -0.015(9) 0.024(12) C55 0.075(11) 0.101(20) 0.106(11) 0.022(11) -0.009(9) 0.005(12) Cl91 0.043(3) 0.082(8) 0.073(4) -0.003(4) 0.021(3) 0.000(4) Cl92 0.098(5) 0.095(10) 0.092(5) 0.017(5) -0.007(4) -0.037(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 S2 2.341(4) 3_665 ? Zn1 S16 2.352(5) . ? Zn1 S1 2.385(4) . ? Zn1 S15 2.473(4) . ? Fe2 C52 2.00(2) . ? Fe2 C26 2.02(2) . ? Fe2 C25 2.03(2) . ? Fe2 C51 2.05(2) . ? Fe2 C54 2.05(2) . ? Fe2 C23 2.055(13) . ? Fe2 C24 2.062(12) . ? Fe2 C53 2.06(2) . ? Fe2 C55 2.08(2) . ? Fe2 C22 2.10(2) . ? Fe3 C44 2.00(2) . ? Fe3 C33 2.013(13) . ? Fe3 C35 2.02(2) . ? Fe3 C45 2.02(2) . ? Fe3 C32 2.035(15) . ? Fe3 C43 2.05(2) . ? Fe3 C36 2.07(2) . ? Fe3 C41 2.09(2) . ? Fe3 C42 2.11(2) . ? Fe3 C34 2.114(14) . ? S1 C3 1.76(2) . ? S2 C3 1.736(13) . ? S2 Zn1 2.341(4) 3_665 ? C3 N4 1.291(14) . ? N4 C21 1.457(15) . ? N4 C5 1.50(2) . ? C5 C6 1.51(2) . ? C6 O7 1.409(14) . ? O7 C8 1.54(3) . ? C8 C9 1.30(3) . ? C9 O10 1.40(2) . ? O10 C11 1.45(2) . ? C11 C12 1.52(2) . ? C12 N13 1.46(2) . ? N13 C14 1.36(2) . ? N13 C31 1.51(2) . ? C14 S16 1.711(15) . ? C14 S15 1.76(2) . ? C21 C22 1.52(2) . ? C22 C23 1.40(2) . ? C22 C26 1.40(2) . ? C23 C24 1.37(2) . ? C24 C25 1.47(2) . ? C25 C26 1.37(2) . ? C31 C32 1.55(2) . ? C32 C36 1.41(2) . ? C32 C33 1.43(2) . ? C33 C34 1.42(2) . ? C34 C35 1.40(2) . ? C35 C36 1.51(2) . ? C41 C42 1.42 . ? C41 C45 1.42 . ? C42 C43 1.42 . ? C43 C44 1.42 . ? C44 C45 1.42 . ? C51 C55 1.42(2) . ? C51 C54 1.47(2) . ? C52 C53 1.43(3) . ? C52 C55 1.46(3) . ? C53 C54 1.47(2) . ? C91 Cl92 1.63(2) . ? C91 Cl91 1.73(2) . ? 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 S2 Zn1 S16 135.06(14) 3_665 . ? S2 Zn1 S1 106.02(15) 3_665 . ? S16 Zn1 S1 116.67(15) . . ? S2 Zn1 S15 103.4(2) 3_665 . ? S16 Zn1 S15 75.7(2) . . ? S1 Zn1 S15 109.6(2) . . ? C52 Fe2 C26 166.8(9) . . ? C52 Fe2 C25 129.6(9) . . ? C26 Fe2 C25 39.7(6) . . ? C52 Fe2 C51 66.4(8) . . ? C26 Fe2 C51 110.2(6) . . ? C25 Fe2 C51 119.6(7) . . ? C52 Fe2 C54 69.3(8) . . ? C26 Fe2 C54 117.4(7) . . ? C25 Fe2 C54 151.6(7) . . ? C51 Fe2 C54 41.9(6) . . ? C52 Fe2 C23 119.1(8) . . ? C26 Fe2 C23 67.3(5) . . ? C25 Fe2 C23 67.8(6) . . ? C51 Fe2 C23 166.2(6) . . ? C54 Fe2 C23 126.0(6) . . ? C52 Fe2 C24 109.0(7) . . ? C26 Fe2 C24 68.1(6) . . ? C25 Fe2 C24 42.2(5) . . ? C51 Fe2 C24 154.2(6) . . ? C54 Fe2 C24 163.0(6) . . ? C23 Fe2 C24 38.9(5) . . ? C52 Fe2 C53 41.2(8) . . ? C26 Fe2 C53 151.1(8) . . ? C25 Fe2 C53 166.5(8) . . ? C51 Fe2 C53 68.7(7) . . ? C54 Fe2 C53 41.7(7) . . ? C23 Fe2 C53 106.6(7) . . ? C24 Fe2 C53 125.9(7) . . ? C52 Fe2 C55 41.8(8) . . ? C26 Fe2 C55 127.2(6) . . ? C25 Fe2 C55 107.1(7) . . ? C51 Fe2 C55 40.2(6) . . ? C54 Fe2 C55 71.9(7) . . ? C23 Fe2 C55 152.3(6) . . ? C24 Fe2 C55 118.8(6) . . ? C53 Fe2 C55 71.8(8) . . ? C52 Fe2 C22 152.1(9) . . ? C26 Fe2 C22 39.7(5) . . ? C25 Fe2 C22 66.5(6) . . ? C51 Fe2 C22 130.2(6) . . ? C54 Fe2 C22 107.2(6) . . ? C23 Fe2 C22 39.3(5) . . ? C24 Fe2 C22 66.0(5) . . ? C53 Fe2 C22 117.6(7) . . ? C55 Fe2 C22 165.6(6) . . ? C44 Fe3 C33 149.3(9) . . ? C44 Fe3 C35 111.3(6) . . ? C33 Fe3 C35 68.7(6) . . ? C44 Fe3 C45 41.3(3) . . ? C33 Fe3 C45 163.9(8) . . ? C35 Fe3 C45 123.5(7) . . ? C44 Fe3 C32 169.3(9) . . ? C33 Fe3 C32 41.3(5) . . ? C35 Fe3 C32 68.2(5) . . ? C45 Fe3 C32 129.3(8) . . ? C44 Fe3 C43 41.0(3) . . ? C33 Fe3 C43 113.4(8) . . ? C35 Fe3 C43 128.8(7) . . ? C45 Fe3 C43 68.6(4) . . ? C32 Fe3 C43 147.9(7) . . ? C44 Fe3 C36 131.9(7) . . ? C33 Fe3 C36 70.5(7) . . ? C35 Fe3 C36 43.3(6) . . ? C45 Fe3 C36 110.2(7) . . ? C32 Fe3 C36 40.3(5) . . ? C43 Fe3 C36 170.5(7) . . ? C44 Fe3 C41 68.3(4) . . ? C33 Fe3 C41 124.3(7) . . ? C35 Fe3 C41 156.6(7) . . ? C45 Fe3 C41 40.3(3) . . ? C32 Fe3 C41 107.6(6) . . ? C43 Fe3 C41 67.4(4) . . ? C36 Fe3 C41 118.3(7) . . ? C44 Fe3 C42 68.0(4) . . ? C33 Fe3 C42 103.2(6) . . ? C35 Fe3 C42 163.7(7) . . ? C45 Fe3 C42 67.5(4) . . ? C32 Fe3 C42 115.7(6) . . ? C43 Fe3 C42 39.9(3) . . ? C36 Fe3 C42 149.2(6) . . ? C41 Fe3 C42 39.5(3) . . ? C44 Fe3 C34 120.0(8) . . ? C33 Fe3 C34 40.2(5) . . ? C35 Fe3 C34 39.4(5) . . ? C45 Fe3 C34 155.9(8) . . ? C32 Fe3 C34 67.0(5) . . ? C43 Fe3 C34 107.5(7) . . ? C36 Fe3 C34 69.5(7) . . ? C41 Fe3 C34 162.0(7) . . ? C42 Fe3 C34 125.6(7) . . ? C3 S1 Zn1 100.9(4) . . ? C3 S2 Zn1 94.8(5) . 3_665 ? N4 C3 S2 120.5(11) . . ? N4 C3 S1 122.4(10) . . ? S2 C3 S1 117.0(7) . . ? C3 N4 C21 124.1(12) . . ? C3 N4 C5 121.2(11) . . ? C21 N4 C5 114.6(9) . . ? N4 C5 C6 113.3(11) . . ? O7 C6 C5 109.8(12) . . ? C6 O7 C8 120.9(17) . . ? C9 C8 O7 121.7(26) . . ? C8 C9 O10 114.8(21) . . ? C9 O10 C11 112.5(14) . . ? O10 C11 C12 103.3(13) . . ? N13 C12 C11 108.3(12) . . ? C14 N13 C12 121.6(13) . . ? C14 N13 C31 120.7(15) . . ? C12 N13 C31 117.6(11) . . ? N13 C14 S16 121.0(13) . . ? N13 C14 S15 121.6(12) . . ? S16 C14 S15 117.4(8) . . ? C14 S15 Zn1 81.1(4) . . ? C14 S16 Zn1 85.8(6) . . ? N4 C21 C22 110.3(9) . . ? C23 C22 C26 107.6(10) . . ? C23 C22 C21 126.1(10) . . ? C26 C22 C21 126.1(12) . . ? C23 C22 Fe2 68.7(8) . . ? C26 C22 Fe2 67.2(9) . . ? C21 C22 Fe2 125.2(9) . . ? C24 C23 C22 109.6(10) . . ? C24 C23 Fe2 70.8(7) . . ? C22 C23 Fe2 72.0(8) . . ? C23 C24 C25 106.4(12) . . ? C23 C24 Fe2 70.3(7) . . ? C25 C24 Fe2 67.6(7) . . ? C26 C25 C24 106.9(12) . . ? C26 C25 Fe2 69.9(8) . . ? C24 C25 Fe2 70.2(8) . . ? C25 C26 C22 109.1(12) . . ? C25 C26 Fe2 70.4(10) . . ? C22 C26 Fe2 73.1(8) . . ? N13 C31 C32 111.9(11) . . ? C36 C32 C33 112.2(10) . . ? C36 C32 C31 121.3(11) . . ? C33 C32 C31 126.2(10) . . ? C36 C32 Fe3 71.1(10) . . ? C33 C32 Fe3 68.5(8) . . ? C31 C32 Fe3 123.7(11) . . ? C34 C33 C32 107.0(10) . . ? C34 C33 Fe3 73.7(7) . . ? C32 C33 Fe3 70.2(7) . . ? C35 C34 C33 107.8(11) . . ? C35 C34 Fe3 66.8(9) . . ? C33 C34 Fe3 66.1(7) . . ? C34 C35 C36 109.9(12) . . ? C34 C35 Fe3 73.8(10) . . ? C36 C35 Fe3 69.9(10) . . ? C32 C36 C35 102.3(13) . . ? C32 C36 Fe3 68.7(10) . . ? C35 C36 Fe3 66.8(10) . . ? C42 C41 C45 108.0 . . ? C42 C41 Fe3 70.9(7) . . ? C45 C41 Fe3 67.3(6) . . ? C41 C42 C43 108.0 . . ? C41 C42 Fe3 69.6(7) . . ? C43 C42 Fe3 68.0(7) . . ? C44 C43 C42 108.0 . . ? C44 C43 Fe3 67.5(6) . . ? C42 C43 Fe3 72.1(7) . . ? C43 C44 C45 108.0 . . ? C43 C44 Fe3 71.5(7) . . ? C45 C44 Fe3 70.2(7) . . ? C41 C45 C44 108.0 . . ? C41 C45 Fe3 72.3(7) . . ? C44 C45 Fe3 68.4(8) . . ? C55 C51 C54 114.4(12) . . ? C55 C51 Fe2 71.0(10) . . ? C54 C51 Fe2 69.3(10) . . ? C53 C52 C55 114.4(18) . . ? C53 C52 Fe2 71.8(12) . . ? C55 C52 Fe2 71.9(13) . . ? C52 C53 C54 105.5(18) . . ? C52 C53 Fe2 67.0(11) . . ? C54 C53 Fe2 68.8(11) . . ? C53 C54 C51 104.5(14) . . ? C53 C54 Fe2 69.5(10) . . ? C51 C54 Fe2 68.8(9) . . ? C51 C55 C52 100.9(14) . . ? C51 C55 Fe2 68.8(11) . . ? C52 C55 Fe2 66.2(11) . . ? Cl92 C91 Cl91 123.0(18) . . ? _refine_diff_density_max 0.870 _refine_diff_density_min -0.479 _refine_diff_density_rms 0.139 #===END data_2 _database_code_depnum_ccdc_archive 'CCDC 257850' _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical 'C66 H67 Fe4 N4 O1.5 S8 Zn2 ' _chemical_formula_weight 1550.85 _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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 15.302(20) _cell_length_b 30.255(34) _cell_length_c 32.342(37) _cell_angle_alpha 90.00 _cell_angle_beta 102.577(10) _cell_angle_gamma 90.00 _cell_volume 14613.8(302) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.410 _exptl_crystal_density_method ? _exptl_crystal_F_000 6360 _exptl_absorpt_coefficient_mu 1.690 _exptl_absorpt_correction_type DIFABS _exptl_absorpt_correction_T_min 0.452 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_standards_interval_count ? _diffrn_measurement_device 'Marresearch Image Plate' _diffrn_measurement_method '95 frames at 2^o intervals, counting time 10 min.' _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16893 _diffrn_reflns_av_R_equivalents 0.0990 _diffrn_reflns_av_sigmaI/netI 0.1326 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 26.23 _reflns_number_total 11388 _reflns_number_observed 5886 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'XDS (Kabsch, 1991)' _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics PLATON(Spek,1994) _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 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 fullcycle _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+55.7657P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.10(4) _refine_ls_number_reflns 11388 _refine_ls_number_parameters 682 _refine_ls_number_restraints 40 _refine_ls_R_factor_all 0.1977 _refine_ls_R_factor_obs 0.1226 _refine_ls_wR_factor_all 0.3340 _refine_ls_wR_factor_obs 0.2843 _refine_ls_goodness_of_fit_all 1.080 _refine_ls_goodness_of_fit_obs 1.326 _refine_ls_restrained_S_all 1.080 _refine_ls_restrained_S_obs 1.324 _refine_ls_shift/esd_max 0.012 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Zn1A Zn 0.9818(11) 0.17842(11) 0.1984(6) 0.0729(10) Uani 1 d . . S11A S 0.8536(12) 0.1309(3) 0.1778(7) 0.076(2) Uiso 1 d D . S12A S 1.0132(12) 0.1232(2) 0.2506(6) 0.063(2) Uiso 1 d D . C11A C 0.9166(17) 0.0986(6) 0.2172(9) 0.050(6) Uiso 1 d D . N12A N 0.8873(16) 0.0592(6) 0.2288(9) 0.056(5) Uiso 1 d D . C13A C 0.9472(20) 0.0343(9) 0.2627(10) 0.060(7) Uiso 1 d . . H13A H 1.0029(20) 0.0501(9) 0.2727(10) 0.072 Uiso 1 calc R . H13B H 0.9606(20) 0.0054(9) 0.2526(10) 0.072 Uiso 1 calc R . C14A C 0.8078(20) 0.0360(8) 0.1997(11) 0.058(6) Uiso 1 d . . H14A H 0.7816(20) 0.0153(8) 0.2164(11) 0.070 Uiso 1 calc R . H14B H 0.7626(20) 0.0579(8) 0.1884(11) 0.070 Uiso 1 calc R . S15A S 1.0517(11) 0.2029(2) 0.1436(6) 0.053(2) Uiso 1 d D . S16A S 0.9867(12) 0.2557(2) 0.2082(6) 0.064(2) Uiso 1 d D . C15A C 1.0242(28) 0.2557(8) 0.1630(11) 0.122(14) Uiso 1 d D . N16A N 1.0492(13) 0.2911(4) 0.1433(7) 0.020(3) Uiso 1 d D . C17A C 1.0794(18) 0.2926(8) 0.1075(10) 0.049(5) Uiso 1 d . . H17A H 1.0491(18) 0.3164(8) 0.0898(10) 0.058 Uiso 1 calc R . H17B H 1.0646(18) 0.2651(8) 0.0921(10) 0.058 Uiso 1 calc R . C18A C 1.0277(20) 0.3327(9) 0.1602(11) 0.064(7) Uiso 1 d . . H18A H 0.9797(20) 0.3276(9) 0.1748(11) 0.076 Uiso 1 calc R . H18B H 1.0042(20) 0.3521(9) 0.1365(11) 0.076 Uiso 1 calc R . Zn2A Zn 1.2194(11) 0.11562(10) 0.1997(6) 0.0740(10) Uani 1 d . . S21A S 1.2301(12) 0.0392(3) 0.2128(7) 0.085(2) Uiso 1 d D . S22A S 1.0994(12) 0.0893(2) 0.1473(6) 0.062(2) Uiso 1 d D . C21A C 1.1379(16) 0.0386(5) 0.1674(8) 0.034(4) Uiso 1 d D . N22A N 1.1096(20) 0.0003(7) 0.1483(10) 0.077(7) Uiso 1 d D . C23A C 1.0297(23) -0.0003(12) 0.1090(13) 0.088(10) Uiso 1 d . . H23A H 1.0370(23) -0.0245(12) 0.0904(13) 0.106 Uiso 1 calc R . H23B H 1.0283(23) 0.0271(12) 0.0933(13) 0.106 Uiso 1 calc R . C24A C 1.1464(18) -0.0458(7) 0.1644(10) 0.047(6) Uiso 1 d . . H24A H 1.2084(18) -0.0430(7) 0.1794(10) 0.056 Uiso 1 calc R . H24B H 1.1444(18) -0.0654(7) 0.1404(10) 0.056 Uiso 1 calc R . S25A S 1.2416(12) 0.1729(3) 0.2499(7) 0.073(2) Uiso 1 d D . S26A S 1.3290(12) 0.1618(3) 0.1769(7) 0.075(2) Uiso 1 d D . C25A C 1.3064(16) 0.1946(5) 0.2181(8) 0.034(4) Uiso 1 d D . N26A N 1.3483(15) 0.2345(5) 0.2241(8) 0.033(4) Uiso 1 d D . C27A C 1.3929(18) 0.2574(8) 0.1961(10) 0.049(6) Uiso 1 d . . H27A H 1.4357(18) 0.2777(8) 0.2128(10) 0.058 Uiso 1 calc R . H27B H 1.4268(18) 0.2360(8) 0.1837(10) 0.058 Uiso 1 calc R . C28A C 1.3306(23) 0.2638(10) 0.2533(12) 0.083(9) Uiso 1 d . . H28A H 1.2747(23) 0.2549(10) 0.2604(12) 0.099 Uiso 1 calc R . H28B H 1.3205(23) 0.2924(10) 0.2396(12) 0.099 Uiso 1 calc R . C41A C 0.8323(20) 0.0121(8) 0.1644(11) 0.057(2) Uiso 1 d . . C42A C 0.9174(19) 0.0151(8) 0.1574(11) 0.057(2) Uiso 1 d . . H42A H 0.9608(19) 0.0319(8) 0.1751(11) 0.068 Uiso 1 calc R . C43A C 0.9361(19) -0.0063(8) 0.1251(11) 0.057(2) Uiso 1 d . . C44A C 0.8727(18) -0.0385(8) 0.0979(10) 0.057(2) Uiso 1 d . . H44A H 0.8867(18) -0.0552(8) 0.0761(10) 0.068 Uiso 1 calc R . C45A C 0.7838(19) -0.0399(8) 0.1109(10) 0.057(2) Uiso 1 d . . H45A H 0.7382(19) -0.0578(8) 0.0961(10) 0.068 Uiso 1 calc R . C46A C 0.7709(20) -0.0168(8) 0.1417(10) 0.057(2) Uiso 1 d . . H46A H 0.7161(20) -0.0197(8) 0.1494(10) 0.068 Uiso 1 calc R . C31A C 1.3385(19) 0.2818(8) 0.1627(10) 0.051(2) Uiso 1 d . . C32A C 1.3710(19) 0.3123(8) 0.1354(10) 0.051(2) Uiso 1 d . . H32A H 1.4315(19) 0.3195(8) 0.1402(10) 0.062 Uiso 1 calc R . C33A C 1.3095(18) 0.3308(8) 0.1012(10) 0.051(2) Uiso 1 d . . H33A H 1.3338(18) 0.3483(8) 0.0829(10) 0.062 Uiso 1 calc R . C34A C 1.2239(19) 0.3268(8) 0.0920(10) 0.051(2) Uiso 1 d . . H34A H 1.1879(19) 0.3417(8) 0.0694(10) 0.062 Uiso 1 calc R . C35A C 1.1919(19) 0.3009(8) 0.1160(10) 0.051(2) Uiso 1 d . . C36A C 1.2437(18) 0.2790(8) 0.1531(10) 0.051(2) Uiso 1 d . . H36A H 1.2147(18) 0.2630(8) 0.1708(10) 0.062 Uiso 1 calc R . Fe3A Fe 0.9361(11) 0.0053(2) 0.3583(6) 0.101(2) Uani 1 d . . C60A C 0.8918(21) 0.0297(11) 0.2999(11) 0.091(10) Uiso 1 d G . C61A C 0.8656(26) 0.0572(9) 0.3307(13) 0.139(16) Uiso 1 d G . H61A H 0.8774(37) 0.0872(9) 0.3345(18) 0.167 Uiso 1 calc R . C62A C 0.8183(26) 0.0307(14) 0.3548(11) 0.164(20) Uiso 1 d G . H62A H 0.7937(35) 0.0404(20) 0.3771(14) 0.197 Uiso 1 calc R . C63A C 0.8152(26) -0.0131(11) 0.3389(14) 0.147(17) Uiso 1 d G . H63A H 0.7882(35) -0.0372(15) 0.3489(18) 0.177 Uiso 1 calc R . C64A C 0.8607(26) -0.0138(9) 0.3050(13) 0.165(20) Uiso 1 d G . H64A H 0.8686(38) -0.0383(11) 0.2889(17) 0.198 Uiso 1 calc R . C65A C 1.0209(28) -0.0458(11) 0.3631(13) 0.132(15) Uiso 1 d G . H65A H 1.0177(28) -0.0686(11) 0.3435(13) 0.159 Uiso 1 calc R . C66A C 0.9739(25) -0.0437(11) 0.3963(15) 0.166(20) Uiso 1 d G . H66A H 0.9343(33) -0.0648(15) 0.4024(21) 0.200 Uiso 1 calc R . C67A C 0.9977(26) -0.0035(13) 0.4187(12) 0.156(19) Uiso 1 d G . H67A H 0.9766(37) 0.0062(19) 0.4420(14) 0.187 Uiso 1 calc R . C68A C 1.0595(24) 0.0191(10) 0.3993(13) 0.117(13) Uiso 1 d G . H68A H 1.0860(33) 0.0463(11) 0.4077(18) 0.141 Uiso 1 calc R . C69A C 1.0739(24) -0.0070(13) 0.3649(13) 0.187(25) Uiso 1 d G . H69A H 1.1114(33) 0.0000(20) 0.3468(16) 0.225 Uiso 1 calc R . Fe4A Fe 1.1194(11) -0.12579(12) 0.2199(6) 0.0626(11) Uani 1 d . . C50A C 1.0893(17) -0.0666(7) 0.1952(9) 0.077(8) Uiso 1 d G . C51A C 1.0142(16) -0.0949(7) 0.1826(8) 0.062(7) Uiso 1 d G . H51A H 0.9873(21) -0.1026(10) 0.1549(8) 0.074 Uiso 1 calc R . C52A C 0.9876(15) -0.1095(6) 0.2197(9) 0.081(9) Uiso 1 d G . H52A H 0.9401(19) -0.1284(9) 0.2207(11) 0.097 Uiso 1 calc R . C53A C 1.0462(17) -0.0901(7) 0.2552(8) 0.063(7) Uiso 1 d G . H53A H 1.0438(22) -0.0941(11) 0.2835(8) 0.076 Uiso 1 calc R . C54A C 1.1090(16) -0.0636(6) 0.2401(9) 0.087(9) Uiso 1 d G . H54A H 1.1550(19) -0.0472(9) 0.2566(10) 0.105 Uiso 1 calc R . C55A C 1.2537(19) -0.1456(9) 0.2433(11) 0.103(11) Uiso 1 d G . H55A H 1.2963(19) -0.1307(9) 0.2633(11) 0.123 Uiso 1 calc R . C56A C 1.2400(21) -0.1413(9) 0.1986(11) 0.125(14) Uiso 1 d G . H56A H 1.2720(28) -0.1229(13) 0.1842(14) 0.150 Uiso 1 calc R . C57A C 1.1688(22) -0.1699(10) 0.1798(9) 0.128(14) Uiso 1 d G . H57A H 1.1460(31) -0.1735(15) 0.1509(9) 0.153 Uiso 1 calc R . C58A C 1.1385(18) -0.1919(8) 0.2129(11) 0.080(8) Uiso 1 d G . H58A H 1.0924(22) -0.2125(10) 0.2094(14) 0.096 Uiso 1 calc R . C59A C 1.1910(21) -0.1769(10) 0.2521(9) 0.121(13) Uiso 1 d G . H59A H 1.1853(31) -0.1860(15) 0.2789(10) 0.145 Uiso 1 calc R . Fe5A Fe 1.4188(11) 0.2930(2) 0.3542(6) 0.0832(14) Uani 1 d . . C80A C 1.4061(21) 0.2706(9) 0.2988(11) 0.068(7) Uiso 1 d . . C81A C 1.4527(22) 0.2352(10) 0.3242(12) 0.075(8) Uiso 1 d . . H81A H 1.4321(22) 0.2064(10) 0.3253(12) 0.090 Uiso 1 calc R . C82A C 1.5375(24) 0.2524(11) 0.3476(13) 0.085(9) Uiso 1 d . . H82A H 1.5831(24) 0.2361(11) 0.3646(13) 0.102 Uiso 1 calc R . C83A C 1.5386(26) 0.2979(12) 0.3402(14) 0.095(10) Uiso 1 d . . H83A H 1.5805(26) 0.3173(12) 0.3557(14) 0.114 Uiso 1 calc R . C84A C 1.4630(20) 0.3118(10) 0.3038(11) 0.070(7) Uiso 1 d . . H84A H 1.4543(20) 0.3383(10) 0.2888(11) 0.084 Uiso 1 calc R . C85A C 1.3607(25) 0.3478(9) 0.3648(12) 0.127(14) Uiso 1 d G . H85A H 1.3626(25) 0.3733(9) 0.3490(12) 0.152 Uiso 1 calc R . C86A C 1.2955(21) 0.3137(11) 0.3553(11) 0.123(14) Uiso 1 d G . H86A H 1.2472(26) 0.3131(16) 0.3322(13) 0.147 Uiso 1 calc R . C87A C 1.3170(24) 0.2809(9) 0.3872(13) 0.127(14) Uiso 1 d G . H87A H 1.2853(33) 0.2549(12) 0.3887(17) 0.152 Uiso 1 calc R . C88A C 1.3956(24) 0.2946(10) 0.4165(11) 0.128(14) Uiso 1 d G . H88A H 1.4243(33) 0.2792(15) 0.4405(13) 0.153 Uiso 1 calc R . C89A C 1.4226(21) 0.3359(10) 0.4026(12) 0.127(14) Uiso 1 d G . H89A H 1.4721(27) 0.3523(14) 0.4160(16) 0.152 Uiso 1 calc R . Fe6A Fe 1.1025(11) 0.41600(13) 0.2192(6) 0.0680(11) Uani 1 d . . C70A C 1.1054(21) 0.3588(9) 0.1918(11) 0.066(7) Uiso 1 d . . C71A C 1.1373(25) 0.3546(11) 0.2352(13) 0.089(10) Uiso 1 d . . H71A H 1.1113(25) 0.3369(11) 0.2527(13) 0.106 Uiso 1 calc R . C72A C 1.2124(23) 0.3802(10) 0.2489(13) 0.076(8) Uiso 1 d . . H72A H 1.2435(23) 0.3834(10) 0.2769(13) 0.092 Uiso 1 calc R . C73A C 1.2318(21) 0.3985(9) 0.2171(12) 0.069(8) Uiso 1 d . . H73A H 1.2790(21) 0.4183(9) 0.2186(12) 0.082 Uiso 1 calc R . C74A C 1.1781(21) 0.3865(10) 0.1816(12) 0.075(8) Uiso 1 d . . H74A H 1.1843(21) 0.3940(10) 0.1545(12) 0.090 Uiso 1 calc R . C75A C 1.0910(18) 0.4835(8) 0.2288(11) 0.097(11) Uiso 1 d G . H75A H 1.1378(18) 0.5038(8) 0.2352(11) 0.117 Uiso 1 calc R . C76A C 1.0447(21) 0.4710(9) 0.1875(10) 0.120(14) Uiso 1 d G . H76A H 1.0558(30) 0.4816(14) 0.1621(11) 0.145 Uiso 1 calc R . C77A C 0.9785(20) 0.4395(9) 0.1917(10) 0.099(11) Uiso 1 d G . H77A H 0.9386(26) 0.4258(13) 0.1696(12) 0.119 Uiso 1 calc R . C78A C 0.9839(21) 0.4325(9) 0.2356(11) 0.110(12) Uiso 1 d G . H78A H 0.9481(27) 0.4135(13) 0.2474(14) 0.132 Uiso 1 calc R . C79A C 1.0534(23) 0.4598(10) 0.2585(9) 0.128(15) Uiso 1 d G . H79A H 1.0712(32) 0.4617(16) 0.2878(9) 0.154 Uiso 1 calc R . Zn1B Zn 0.1469(11) 0.92845(10) 1.0311(6) 0.0679(10) Uani 1 d . . S11B S 0.1272(12) 0.8735(2) 0.9789(6) 0.065(2) Uiso 1 d D . S12B S 0.0402(12) 0.8795(2) 1.0527(6) 0.069(2) Uiso 1 d D . C11B C 0.0572(18) 0.8497(7) 1.0105(9) 0.059(6) Uiso 1 d D . N12B N 0.0236(16) 0.8090(6) 1.0006(9) 0.050(5) Uiso 1 d D . C13B C 0.0452(16) 0.7826(6) 0.9639(9) 0.032(4) Uiso 1 d . . H13C H 0.0632(16) 0.7527(6) 0.9727(9) 0.039 Uiso 1 calc R . H13D H 0.0931(16) 0.7966(6) 0.9533(9) 0.039 Uiso 1 calc R . C14B C -0.0313(21) 0.7891(9) 1.0297(11) 0.068(7) Uiso 1 d . . H14C H -0.0780(21) 0.7704(9) 1.0136(11) 0.082 Uiso 1 calc R . H14D H -0.0593(21) 0.8124(9) 1.0428(11) 0.082 Uiso 1 calc R . S15B S 0.1419(11) 1.0055(2) 1.0217(6) 0.063(2) Uiso 1 d D . S16B S 0.2699(11) 0.9531(2) 1.0852(6) 0.053(2) Uiso 1 d D . C15B C 0.2377(21) 1.0034(7) 1.0630(11) 0.081(9) Uiso 1 d D . N16B N 0.2689(15) 1.0416(5) 1.0851(8) 0.038(4) Uiso 1 d D . C17B C 0.2308(21) 1.0845(9) 1.0674(11) 0.067(7) Uiso 1 d . . H17C H 0.1695(21) 1.0797(9) 1.0522(11) 0.080 Uiso 1 calc R . H17D H 0.2292(21) 1.1045(9) 1.0907(11) 0.080 Uiso 1 calc R . C18B C 0.3410(18) 1.0418(8) 1.1232(10) 0.051(6) Uiso 1 d . . H18C H 0.3405(18) 1.0137(8) 1.1376(10) 0.062 Uiso 1 calc R . H18D H 0.3287(18) 1.0647(8) 1.1421(10) 0.062 Uiso 1 calc R . Zn2B Zn 0.3836(11) 0.86584(10) 1.0291(6) 0.0648(9) Uani 1 d . . S21B S 0.3543(12) 0.9228(2) 0.9799(6) 0.065(2) Uiso 1 d D . S22B S 0.5149(11) 0.9126(2) 1.0522(6) 0.058(2) Uiso 1 d D . C21B C 0.4598(18) 0.9445(7) 1.0086(10) 0.064(7) Uiso 1 d D . N22B N 0.4840(14) 0.9861(5) 1.0058(8) 0.031(4) Uiso 1 d D . C23B C 0.5632(20) 1.0053(9) 1.0349(11) 0.064(7) Uiso 1 d . . H23C H 0.5956(20) 1.0237(9) 1.0188(11) 0.076 Uiso 1 calc R . H23D H 0.6027(20) 0.9816(9) 1.0475(11) 0.076 Uiso 1 calc R . C24B C 0.4353(17) 1.0148(7) 0.9713(9) 0.038(5) Uiso 1 d . . H24C H 0.4310(17) 1.0444(7) 0.9822(9) 0.045 Uiso 1 calc R . H24D H 0.3750(17) 1.0035(7) 0.9614(9) 0.045 Uiso 1 calc R . S25B S 0.3184(12) 0.8393(2) 1.0837(6) 0.062(2) Uiso 1 d D . S26B S 0.3849(12) 0.7891(3) 1.0171(7) 0.077(2) Uiso 1 d D . C25B C 0.3366(13) 0.7878(4) 1.0642(7) 0.006(3) Uiso 1 d DU . N26B N 0.3225(15) 0.7480(5) 1.0760(8) 0.042(4) Uiso 1 d DU . C27B C 0.3457(14) 0.7055(4) 1.0656(8) 0.009(3) Uiso 1 d U . H27C H 0.3613(14) 0.6872(4) 1.0907(8) 0.011 Uiso 1 calc R . H27D H 0.3963(14) 0.7065(4) 1.0520(8) 0.011 Uiso 1 calc R . C28B C 0.2820(25) 0.7474(13) 1.1123(14) 0.099(11) Uiso 1 d . . H28C H 0.3001(25) 0.7746(13) 1.1277(14) 0.119 Uiso 1 calc R . H28D H 0.3108(25) 0.7235(13) 1.1304(14) 0.119 Uiso 1 calc R . C31B C 0.0359(22) 0.7597(9) 1.0664(12) 0.071(7) Uiso 1 d . . C32B C 0.1248(20) 0.7686(9) 1.0733(11) 0.063(7) Uiso 1 d . . H32B H 0.1500(20) 0.7885(9) 1.0573(11) 0.076 Uiso 1 calc R . C33B C -0.0072(22) 0.7317(9) 1.0902(11) 0.066(7) Uiso 1 d . . H33B H -0.0693(22) 0.7301(9) 1.0855(11) 0.079 Uiso 1 calc R . C34B C 0.0417(19) 0.7091(8) 1.1178(10) 0.058(6) Uiso 1 d . . H34B H 0.0123(19) 0.6870(8) 1.1293(10) 0.069 Uiso 1 calc R . C35B C 0.1264(26) 0.7113(12) 1.1332(15) 0.102(11) Uiso 1 d . . H35B H 0.1543(26) 0.6951(12) 1.1569(15) 0.122 Uiso 1 calc R . C36B C 0.1782(21) 0.7423(9) 1.1098(11) 0.067(7) Uiso 1 d . . C41B C 0.4355(19) 1.0494(8) 1.1152(10) 0.055(6) Uiso 1 d . . C42B C 0.4976(21) 1.0792(9) 1.1365(11) 0.067(7) Uiso 1 d . . H42B H 0.4811(21) 1.0960(9) 1.1577(11) 0.080 Uiso 1 calc R . C43B C 0.5820(19) 1.0864(9) 1.1290(11) 0.061(6) Uiso 1 d . . H43B H 0.6230(19) 1.1050(9) 1.1460(11) 0.073 Uiso 1 calc R . C44B C 0.6022(18) 1.0639(7) 1.0944(10) 0.048(5) Uiso 1 d . . H44B H 0.6568(18) 1.0691(7) 1.0871(10) 0.058 Uiso 1 calc R . C45B C 0.5388(18) 1.0324(7) 1.0695(10) 0.045(5) Uiso 1 d . . C46B C 0.4549(18) 1.0275(7) 1.0787(10) 0.044(5) Uiso 1 d . . H46B H 0.4116(18) 1.0102(7) 1.0615(10) 0.052 Uiso 1 calc R . Fe3B Fe 0.2463(11) 1.16614(14) 1.0100(6) 0.0682(11) Uani 1 d . . C50B C 0.2784(19) 1.1053(8) 1.0397(10) 0.057(6) Uiso 1 d . . C51B C 0.3568(19) 1.1358(8) 1.0518(11) 0.059(6) Uiso 1 d . . H51B H 0.3845(19) 1.1445(8) 1.0791(11) 0.071 Uiso 1 calc R . C52B C 0.3807(20) 1.1491(9) 1.0137(11) 0.064(7) Uiso 1 d . . H52B H 0.4240(20) 1.1702(9) 1.0120(11) 0.077 Uiso 1 calc R . C53B C 0.3332(24) 1.1275(10) 0.9809(14) 0.086(9) Uiso 1 d . . H53B H 0.3409(24) 1.1277(10) 0.9532(14) 0.104 Uiso 1 calc R . C54B C 0.2636(20) 1.1026(8) 0.9982(10) 0.055(6) Uiso 1 d . . H54B H 0.2162(20) 1.0871(8) 0.9816(10) 0.066 Uiso 1 calc R . C55B C 0.1585(24) 1.2107(11) 0.9751(10) 0.133(15) Uiso 1 d G . H55B H 0.1471(24) 1.2108(11) 0.9456(10) 0.160 Uiso 1 calc R . C56B C 0.2277(21) 1.2344(10) 1.0026(13) 0.131(15) Uiso 1 d G . H56B H 0.2697(28) 1.2527(14) 0.9943(17) 0.157 Uiso 1 calc R . C57B C 0.2217(23) 1.2252(11) 1.0449(11) 0.151(17) Uiso 1 d G . H57B H 0.2590(31) 1.2364(16) 1.0693(13) 0.181 Uiso 1 calc R . C58B C 0.1487(23) 1.1958(11) 1.0436(10) 0.130(15) Uiso 1 d G . H58B H 0.1298(33) 1.1844(16) 1.0669(12) 0.156 Uiso 1 calc R . C59B C 0.1097(19) 1.1869(9) 1.0004(11) 0.102(11) Uiso 1 d G . H59B H 0.0607(24) 1.1686(13) 0.9905(15) 0.123 Uiso 1 calc R . Fe4B Fe 0.4273(11) 1.04355(15) 0.8754(6) 0.0700(11) Uani 1 d . . C60B C 0.4813(22) 1.0167(10) 0.9349(12) 0.077(8) Uiso 1 d . . C61B C 0.4862(23) 0.9854(11) 0.9062(12) 0.083(9) Uiso 1 d . . H61B H 0.4599(23) 0.9576(11) 0.9038(12) 0.099 Uiso 1 calc R . C62B C 0.5442(27) 1.0053(13) 0.8787(15) 0.103(11) Uiso 1 d . . H62B H 0.5589(27) 0.9912(13) 0.8556(15) 0.124 Uiso 1 calc R . C63B C 0.5668(24) 1.0390(12) 0.8897(13) 0.089(9) Uiso 1 d . . H63B H 0.6057(24) 1.0548(12) 0.8768(13) 0.107 Uiso 1 calc R . C64B C 0.5331(20) 1.0580(9) 0.9257(11) 0.068(7) Uiso 1 d . . H64B H 0.5408(20) 1.0857(9) 0.9384(11) 0.082 Uiso 1 calc R . C65B C 0.2980(20) 1.0630(10) 0.8748(10) 0.093(10) Uiso 1 d G . H65B H 0.2711(20) 1.0646(10) 0.8979(10) 0.112 Uiso 1 calc R . C66B C 0.3475(22) 1.0972(8) 0.8603(11) 0.129(15) Uiso 1 d G . H66B H 0.3586(32) 1.1252(9) 0.8723(15) 0.155 Uiso 1 calc R . C67B C 0.3771(21) 1.0813(11) 0.8244(11) 0.121(13) Uiso 1 d G . H67B H 0.4109(28) 1.0969(15) 0.8087(14) 0.145 Uiso 1 calc R . C68B C 0.3459(24) 1.0372(10) 0.8167(11) 0.140(16) Uiso 1 d G . H68B H 0.3557(33) 1.0189(14) 0.7950(13) 0.168 Uiso 1 calc R . C69B C 0.2970(22) 1.0259(8) 0.8478(12) 0.122(14) Uiso 1 d G . H69B H 0.2693(30) 0.9989(9) 0.8501(16) 0.146 Uiso 1 calc R . Fe5B Fe 0.2646(11) 0.62389(12) 1.0098(6) 0.0645(11) Uani 1 d . . C70B C 0.2528(19) 0.6850(8) 1.0314(10) 0.053(6) Uiso 1 d . . C71B C 0.2368(23) 0.6894(10) 0.9908(12) 0.080(9) Uiso 1 d . . H71B H 0.2672(23) 0.7057(10) 0.9740(12) 0.096 Uiso 1 calc R . C72B C 0.1558(20) 0.6611(9) 0.9784(11) 0.062(7) Uiso 1 d . . H72B H 0.1226(20) 0.6592(9) 0.9507(11) 0.075 Uiso 1 calc R . C73B C 0.1326(23) 0.6363(10) 1.0135(12) 0.075(8) Uiso 1 d . . H73B H 0.0893(23) 0.6145(10) 1.0126(12) 0.090 Uiso 1 calc R . C74B C 0.1990(17) 0.6557(7) 1.0522(10) 0.047(5) Uiso 1 d . . H74B H 0.2036(17) 0.6503(7) 1.0809(10) 0.056 Uiso 1 calc R . C75B C 0.2749(23) 0.5598(12) 0.9956(15) 0.143(17) Uiso 1 d G . H75B H 0.2245(23) 0.5424(12) 0.9858(15) 0.171 Uiso 1 calc R . C76B C 0.3203(31) 0.5856(14) 0.9702(11) 0.208(28) Uiso 1 d G . H76B H 0.3049(45) 0.5881(22) 0.9409(11) 0.250 Uiso 1 calc R . C77B C 0.3933(26) 0.6070(11) 0.9975(14) 0.132(15) Uiso 1 d G . H77B H 0.4342(34) 0.6259(16) 0.9892(19) 0.159 Uiso 1 calc R . C78B C 0.3930(23) 0.5944(11) 1.0398(12) 0.145(17) Uiso 1 d G . H78B H 0.4336(32) 0.6037(17) 1.0640(15) 0.174 Uiso 1 calc R . C79B C 0.3198(25) 0.5653(12) 1.0386(13) 0.135(15) Uiso 1 d G . H79B H 0.3041(37) 0.5521(18) 1.0619(15) 0.162 Uiso 1 calc R . Fe6B Fe -0.0572(11) 0.7549(2) 0.8719(6) 0.094(2) Uani 1 d . . C80B C -0.0429(20) 0.7824(11) 0.9294(11) 0.117(13) Uiso 1 d G . C81B C -0.1114(24) 0.7500(9) 0.9193(12) 0.134(15) Uiso 1 d G . H81B H -0.1154(34) 0.7242(13) 0.9344(16) 0.161 Uiso 1 calc R . C82B C -0.1728(19) 0.7640(9) 0.8821(11) 0.089(9) Uiso 1 d G . H82B H -0.2241(23) 0.7489(13) 0.8686(15) 0.107 Uiso 1 calc R . C83B C -0.1422(25) 0.8050(10) 0.8692(11) 0.152(18) Uiso 1 d G . H83B H -0.1699(34) 0.8214(14) 0.8457(14) 0.182 Uiso 1 calc R . C84B C -0.0619(24) 0.8164(10) 0.8984(13) 0.134(15) Uiso 1 d G . H84B H -0.0278(33) 0.8416(13) 0.8974(18) 0.161 Uiso 1 calc R . C85B C 0.0718(26) 0.7416(16) 0.8661(15) 0.164(20) Uiso 1 d G . H85B H 0.1223(26) 0.7429(16) 0.8881(15) 0.197 Uiso 1 calc R . C86B C 0.0361(36) 0.7769(12) 0.8387(20) 0.193(25) Uiso 1 d G . H86B H 0.0591(52) 0.8054(14) 0.8395(28) 0.231 Uiso 1 calc R . C87B C -0.0409(35) 0.7610(15) 0.8097(17) 0.240(35) Uiso 1 d G . H87B H -0.0772(49) 0.7773(21) 0.7883(23) 0.288 Uiso 1 calc R . C88B C -0.0528(29) 0.7159(14) 0.8193(16) 0.141(16) Uiso 1 d G . H88B H -0.0982(38) 0.6974(20) 0.8052(22) 0.169 Uiso 1 calc R . C89B C 0.0169(33) 0.7039(13) 0.8541(17) 0.190(25) Uiso 1 d G . H89B H 0.0251(49) 0.6762(16) 0.8669(24) 0.227 Uiso 1 calc R . C102 C 1.2172 1.0832 0.3235 0.138 Uiso 0.50 d PD 1 C101 C 1.3184 1.0912 0.3331 0.088 Uiso 0.50 d PD 1 O100 O 1.3350 1.1325 0.3589 0.184 Uiso 0.50 d PD 1 C202 C 1.2056 1.0995 0.3349 0.036 Uiso 0.50 d PD 2 C201 C 1.1699 1.1220 0.3706 0.152 Uiso 0.50 d PD 2 O200 O 1.2349 1.1520 0.3946 0.123 Uiso 0.50 d PD 2 O400 O 0.6997 0.9327 0.9732 0.152 Uiso 0.50 d PD 4 C401 C 0.7777 0.9084 0.9944 0.241 Uiso 0.50 d PD 4 C402 C 0.7935 0.8669 0.9694 0.128 Uiso 0.50 d PD 4 O998 O 1.3423 0.5532 0.4493 0.201 Uiso 0.50 d P 5 O999 O 1.6612 0.1964 0.2616 0.156 Uiso 0.50 d P 5 O300 O 1.0971 0.5808 0.2657 0.297 Uiso 0.50 d PD 3 C301 C 1.1211 0.6271 0.2653 0.342 Uiso 0.50 d PD 3 C302 C 1.2203 0.6313 0.2625 0.176 Uiso 0.50 d PD 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 Zn1A 0.079(2) 0.060(2) 0.081(3) 0.006(2) 0.021(2) -0.012(2) Zn2A 0.084(2) 0.053(2) 0.088(3) -0.005(2) 0.027(2) -0.012(2) Fe3A 0.095(3) 0.097(4) 0.105(4) 0.004(3) 0.011(3) -0.013(3) Fe4A 0.067(2) 0.050(2) 0.074(3) -0.005(2) 0.021(2) -0.008(2) Fe5A 0.092(3) 0.085(3) 0.074(3) -0.003(2) 0.021(3) -0.006(2) Fe6A 0.073(2) 0.060(2) 0.074(3) -0.004(2) 0.021(2) -0.006(2) Zn1B 0.072(2) 0.057(2) 0.080(3) -0.005(2) 0.028(2) -0.015(2) Zn2B 0.067(2) 0.047(2) 0.080(2) 0.006(2) 0.015(2) -0.0089(14) Fe3B 0.069(2) 0.065(2) 0.072(3) 0.002(2) 0.021(2) -0.006(2) Fe4B 0.088(3) 0.086(3) 0.046(2) 0.005(2) 0.037(2) -0.004(2) Fe5B 0.069(2) 0.056(2) 0.075(3) 0.008(2) 0.028(2) -0.004(2) Fe6B 0.096(3) 0.108(4) 0.081(4) -0.006(3) 0.028(3) -0.012(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 Zn1A S12A 2.350(8) . ? Zn1A S16A 2.360(8) . ? Zn1A S15A 2.377(8) . ? Zn1A S11A 2.406(9) . ? S11A C11A 1.72(2) . ? S12A C11A 1.79(2) . ? C11A N12A 1.36(2) . ? N12A C13A 1.47(3) . ? N12A C14A 1.54(3) . ? C13A C60A 1.62(4) . ? C14A C41A 1.47(4) . ? S15A C15A 1.80(2) . ? S16A C15A 1.68(2) . ? C15A N16A 1.34(2) . ? N16A C17A 1.34(3) . ? N16A C18A 1.44(3) . ? C17A C35A 1.70(3) . ? C18A C70A 1.60(4) . ? Zn2A S25A 2.348(9) . ? Zn2A S21A 2.348(10) . ? Zn2A S22A 2.349(8) . ? Zn2A S26A 2.419(9) . ? S21A C21A 1.80(2) . ? S22A C21A 1.72(2) . ? C21A N22A 1.34(2) . ? N22A C24A 1.55(3) . ? N22A C23A 1.56(4) . ? C23A C43A 1.64(4) . ? C24A C50A 1.59(3) . ? S25A C25A 1.71(2) . ? S26A C25A 1.76(2) . ? C25A N26A 1.36(2) . ? N26A C28A 1.36(4) . ? N26A C27A 1.43(3) . ? C27A C31A 1.42(3) . ? C28A C80A 1.67(4) . ? C41A C42A 1.37(4) . ? C41A C46A 1.37(3) . ? C42A C43A 1.31(4) . ? C43A C44A 1.51(3) . ? C44A C45A 1.51(4) . ? C45A C46A 1.27(4) . ? C31A C36A 1.42(3) . ? C31A C32A 1.44(4) . ? C32A C33A 1.40(3) . ? C33A C34A 1.28(3) . ? C34A C35A 1.27(3) . ? C35A C36A 1.45(3) . ? Fe3A C63A 1.90(3) . ? Fe3A C66A 1.93(3) . ? Fe3A C62A 1.94(3) . ? Fe3A C64A 1.94(3) . ? Fe3A C67A 2.00(3) . ? Fe3A C65A 2.00(3) . ? Fe3A C61A 2.00(3) . ? Fe3A C60A 2.00(3) . ? Fe3A C68A 2.10(3) . ? Fe3A C69A 2.10(3) . ? C60A C61A 1.42 . ? C60A C64A 1.42 . ? C61A C62A 1.42 . ? C62A C63A 1.42 . ? C63A C64A 1.42 . ? C65A C66A 1.42 . ? C65A C69A 1.42 . ? C66A C67A 1.42 . ? C67A C68A 1.42 . ? C68A C69A 1.42 . ? Fe4A C50A 1.98(2) . ? Fe4A C54A 2.01(2) . ? Fe4A C51A 2.02(2) . ? Fe4A C58A 2.04(2) . ? Fe4A C59A 2.04(3) . ? Fe4A C53A 2.07(2) . ? Fe4A C52A 2.08(2) . ? Fe4A C57A 2.11(3) . ? Fe4A C55A 2.12(3) . ? Fe4A C56A 2.16(3) . ? C50A C54A 1.42 . ? C50A C51A 1.42 . ? C51A C52A 1.42 . ? C52A C53A 1.42 . ? C53A C54A 1.42 . ? C55A C59A 1.42 . ? C55A C56A 1.42 . ? C56A C57A 1.42 . ? C57A C58A 1.42 . ? C58A C59A 1.42 . ? Fe5A C80A 1.88(3) . ? Fe5A C85A 1.95(4) . ? Fe5A C84A 1.98(3) . ? Fe5A C83A 1.99(4) . ? Fe5A C86A 2.00(3) . ? Fe5A C89A 2.03(3) . ? Fe5A C87A 2.10(4) . ? Fe5A C81A 2.12(3) . ? Fe5A C88A 2.12(3) . ? Fe5A C82A 2.24(3) . ? C80A C81A 1.44(4) . ? C80A C84A 1.51(4) . ? C81A C82A 1.45(4) . ? C82A C83A 1.40(4) . ? C83A C84A 1.52(4) . ? C85A C89A 1.42 . ? C85A C86A 1.42 . ? C86A C87A 1.42 . ? C87A C88A 1.42 . ? C88A C89A 1.42 . ? Fe6A C70A 1.95(3) . ? Fe6A C71A 1.97(3) . ? Fe6A C77A 2.04(3) . ? Fe6A C76A 2.05(3) . ? Fe6A C72A 2.05(3) . ? Fe6A C74A 2.06(3) . ? Fe6A C78A 2.06(3) . ? Fe6A C73A 2.06(3) . ? Fe6A C75A 2.08(3) . ? Fe6A C79A 2.08(3) . ? C70A C71A 1.39(4) . ? C70A C74A 1.49(4) . ? C71A C72A 1.38(4) . ? C72A C73A 1.26(4) . ? C73A C74A 1.31(4) . ? C75A C79A 1.42 . ? C75A C76A 1.42 . ? C76A C77A 1.42 . ? C77A C78A 1.42 . ? C78A C79A 1.42 . ? Zn1B S11B 2.341(9) . ? Zn1B S15B 2.350(8) . ? Zn1B S16B 2.393(7) . ? Zn1B S12B 2.418(9) . ? S11B C11B 1.78(2) . ? S12B C11B 1.70(2) . ? C11B N12B 1.35(2) . ? N12B C14B 1.52(4) . ? N12B C13B 1.52(3) . ? C13B C80B 1.55(3) . ? C14B C31B 1.65(4) . ? S15B C15B 1.76(2) . ? S16B C15B 1.71(2) . ? C15B N16B 1.39(2) . ? N16B C18B 1.47(3) . ? N16B C17B 1.49(3) . ? C17B C50B 1.42(4) . ? C18B C41B 1.54(4) . ? Zn2B S21B 2.322(8) . ? Zn2B S25B 2.351(9) . ? Zn2B S26B 2.354(9) . ? Zn2B S22B 2.439(7) . ? S21B C21B 1.80(2) . ? S22B C21B 1.76(2) . ? C21B N22B 1.32(2) . ? N22B C24B 1.48(2) . ? N22B C23B 1.48(3) . ? C23B C45B 1.50(4) . ? C24B C60B 1.50(4) . ? S25B C25B 1.727(13) . ? S26B C25B 1.83(2) . ? C25B N26B 1.29(2) . ? N26B C27B 1.39(2) . ? N26B C28B 1.44(4) . ? C27B C70B 1.71(3) . ? C28B C36B 1.58(5) . ? C31B C32B 1.36(4) . ? C31B C33B 1.40(4) . ? C32B C36B 1.51(4) . ? C33B C34B 1.24(3) . ? C34B C35B 1.29(4) . ? C35B C36B 1.53(5) . ? C41B C42B 1.38(3) . ? C41B C46B 1.44(4) . ? C42B C43B 1.38(4) . ? C43B C44B 1.40(4) . ? C44B C45B 1.47(3) . ? C45B C46B 1.39(3) . ? Fe3B C54B 1.99(2) . ? Fe3B C55B 2.06(3) . ? Fe3B C50B 2.08(3) . ? Fe3B C56B 2.09(3) . ? Fe3B C52B 2.10(3) . ? Fe3B C51B 2.13(2) . ? Fe3B C53B 2.14(4) . ? Fe3B C59B 2.14(3) . ? Fe3B C57B 2.19(3) . ? Fe3B C58B 2.22(3) . ? C50B C54B 1.31(4) . ? C50B C51B 1.50(3) . ? C51B C52B 1.42(4) . ? C52B C53B 1.32(4) . ? C53B C54B 1.51(4) . ? C55B C59B 1.42 . ? C55B C56B 1.42 . ? C56B C57B 1.42 . ? C57B C58B 1.42 . ? C58B C59B 1.42 . ? Fe4B C67B 2.01(3) . ? Fe4B C66B 2.03(3) . ? Fe4B C68B 2.04(3) . ? Fe4B C65B 2.06(3) . ? Fe4B C69B 2.07(3) . ? Fe4B C64B 2.08(3) . ? Fe4B C60B 2.09(3) . ? Fe4B C63B 2.09(3) . ? Fe4B C62B 2.11(4) . ? Fe4B C61B 2.12(3) . ? C60B C61B 1.34(4) . ? C60B C64B 1.54(4) . ? C61B C62B 1.51(5) . ? C62B C63B 1.11(4) . ? C63B C64B 1.49(5) . ? C65B C66B 1.42 . ? C65B C69B 1.42 . ? C66B C67B 1.42 . ? C67B C68B 1.42 . ? C68B C69B 1.42 . ? Fe5B C70B 2.00(3) . ? Fe5B C75B 2.01(4) . ? Fe5B C76B 2.05(4) . ? Fe5B C72B 2.08(3) . ? Fe5B C73B 2.08(3) . ? Fe5B C71B 2.09(3) . ? Fe5B C79B 2.09(3) . ? Fe5B C74B 2.10(3) . ? Fe5B C77B 2.16(3) . ? Fe5B C78B 2.18(3) . ? C70B C71B 1.29(4) . ? C70B C74B 1.47(4) . ? C71B C72B 1.49(4) . ? C72B C73B 1.47(4) . ? C73B C74B 1.55(4) . ? C75B C79B 1.42 . ? C75B C76B 1.42 . ? C76B C77B 1.42 . ? C77B C78B 1.42 . ? C78B C79B 1.42 . ? Fe6B C82B 1.89(3) . ? Fe6B C81B 1.90(4) . ? Fe6B C83B 1.99(3) . ? Fe6B C80B 2.01(3) . ? Fe6B C84B 2.06(3) . ? Fe6B C85B 2.06(4) . ? Fe6B C89B 2.07(5) . ? Fe6B C86B 2.07(6) . ? Fe6B C88B 2.08(5) . ? Fe6B C87B 2.09(6) . ? C80B C84B 1.42 . ? C80B C81B 1.42 . ? C81B C82B 1.42 . ? C82B C83B 1.42 . ? C83B C84B 1.42 . ? C85B C86B 1.42 . ? C85B C89B 1.42 . ? C86B C87B 1.42 . ? C87B C88B 1.42 . ? C88B C89B 1.42 . ? C102 C101 1.53 . ? C101 O100 1.49 . ? C202 C201 1.54 . ? C201 O200 1.44 . ? O400 C401 1.44 . ? C401 C402 1.54 . ? O300 C301 1.45 . ? C301 C302 1.55 . ? 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 S12A Zn1A S16A 127.8(3) . . ? S12A Zn1A S15A 134.6(3) . . ? S16A Zn1A S15A 77.6(3) . . ? S12A Zn1A S11A 78.5(3) . . ? S16A Zn1A S11A 129.0(3) . . ? S15A Zn1A S11A 116.8(3) . . ? C11A S11A Zn1A 80.9(7) . . ? C11A S12A Zn1A 81.3(6) . . ? N12A C11A S11A 122.5(14) . . ? N12A C11A S12A 118.5(14) . . ? S11A C11A S12A 117.8(11) . . ? C11A N12A C13A 117.8(18) . . ? C11A N12A C14A 119.9(18) . . ? C13A N12A C14A 120.1(19) . . ? N12A C13A C60A 104.7(19) . . ? C41A C14A N12A 113.6(21) . . ? C15A S15A Zn1A 80.8(8) . . ? C15A S16A Zn1A 83.6(9) . . ? N16A C15A S16A 126.6(18) . . ? N16A C15A S15A 115.6(17) . . ? S16A C15A S15A 116.9(14) . . ? C17A N16A C15A 128.7(18) . . ? C17A N16A C18A 116.6(19) . . ? C15A N16A C18A 114.0(20) . . ? N16A C17A C35A 113.1(18) . . ? N16A C18A C70A 118.4(19) . . ? S25A Zn2A S21A 127.5(4) . . ? S25A Zn2A S22A 136.1(3) . . ? S21A Zn2A S22A 79.0(3) . . ? S25A Zn2A S26A 77.2(3) . . ? S21A Zn2A S26A 126.7(3) . . ? S22A Zn2A S26A 117.5(3) . . ? C21A S21A Zn2A 81.5(6) . . ? C21A S22A Zn2A 83.1(6) . . ? N22A C21A S22A 123.2(15) . . ? N22A C21A S21A 120.1(15) . . ? S22A C21A S21A 116.3(10) . . ? C21A N22A C24A 124.4(20) . . ? C21A N22A C23A 120.2(22) . . ? C24A N22A C23A 115.2(20) . . ? N22A C23A C43A 109.1(26) . . ? N22A C24A C50A 110.8(19) . . ? C25A S25A Zn2A 83.3(6) . . ? C25A S26A Zn2A 80.2(6) . . ? N26A C25A S25A 124.8(13) . . ? N26A C25A S26A 116.5(13) . . ? S25A C25A S26A 118.5(10) . . ? C25A N26A C28A 121.2(21) . . ? C25A N26A C27A 128.0(17) . . ? C28A N26A C27A 108.5(20) . . ? C31A C27A N26A 117.0(19) . . ? N26A C28A C80A 119.1(23) . . ? C42A C41A C46A 121.1(26) . . ? C42A C41A C14A 120.6(23) . . ? C46A C41A C14A 117.9(23) . . ? C43A C42A C41A 118.6(24) . . ? C42A C43A C44A 123.7(24) . . ? C42A C43A C23A 123.8(24) . . ? C44A C43A C23A 112.4(24) . . ? C45A C44A C43A 111.1(23) . . ? C46A C45A C44A 120.5(24) . . ? C45A C46A C41A 124.4(27) . . ? C27A C31A C36A 122.5(24) . . ? C27A C31A C32A 125.2(21) . . ? C36A C31A C32A 112.3(21) . . ? C33A C32A C31A 118.4(21) . . ? C34A C33A C32A 128.5(27) . . ? C35A C34A C33A 115.1(24) . . ? C34A C35A C36A 125.1(22) . . ? C34A C35A C17A 120.0(21) . . ? C36A C35A C17A 114.8(21) . . ? C31A C36A C35A 120.1(25) . . ? C63A Fe3A C66A 96.9(14) . . ? C63A Fe3A C62A 43.4(7) . . ? C66A Fe3A C62A 119.1(16) . . ? C63A Fe3A C64A 43.3(7) . . ? C66A Fe3A C64A 112.1(15) . . ? C62A Fe3A C64A 72.6(8) . . ? C63A Fe3A C67A 120.2(16) . . ? C66A Fe3A C67A 42.4(7) . . ? C62A Fe3A C67A 110.1(13) . . ? C64A Fe3A C67A 153.3(16) . . ? C63A Fe3A C65A 111.5(16) . . ? C66A Fe3A C65A 42.3(6) . . ? C62A Fe3A C65A 152.7(18) . . ? C64A Fe3A C65A 95.2(13) . . ? C67A Fe3A C65A 70.2(8) . . ? C63A Fe3A C61A 72.1(8) . . ? C66A Fe3A C61A 160.5(17) . . ? C62A Fe3A C61A 42.2(6) . . ? C64A Fe3A C61A 71.3(7) . . ? C67A Fe3A C61A 129.4(14) . . ? C65A Fe3A C61A 156.6(17) . . ? C63A Fe3A C60A 72.0(7) . . ? C66A Fe3A C60A 151.3(16) . . ? C62A Fe3A C60A 71.3(7) . . ? C64A Fe3A C60A 42.2(6) . . ? C67A Fe3A C60A 164.5(16) . . ? C65A Fe3A C60A 116.1(15) . . ? C61A Fe3A C60A 41.5(5) . . ? C63A Fe3A C68A 160.5(17) . . ? C66A Fe3A C68A 69.3(7) . . ? C62A Fe3A C68A 130.8(15) . . ? C64A Fe3A C68A 154.1(17) . . ? C67A Fe3A C68A 40.5(5) . . ? C65A Fe3A C68A 68.1(7) . . ? C61A Fe3A C68A 116.6(12) . . ? C60A Fe3A C68A 126.5(14) . . ? C63A Fe3A C69A 149.6(17) . . ? C66A Fe3A C69A 69.3(7) . . ? C62A Fe3A C69A 166.6(17) . . ? C64A Fe3A C69A 115.3(15) . . ? C67A Fe3A C69A 68.1(7) . . ? C65A Fe3A C69A 40.4(6) . . ? C61A Fe3A C69A 127.9(15) . . ? C60A Fe3A C69A 106.7(13) . . ? C68A Fe3A C69A 39.5(5) . . ? C61A C60A C64A 108.0 . . ? C61A C60A C13A 138.0(25) . . ? C64A C60A C13A 114.0(25) . . ? C61A C60A Fe3A 69.2(13) . . ? C64A C60A Fe3A 66.6(12) . . ? C13A C60A Fe3A 127.3(18) . . ? C60A C61A C62A 108.0 . . ? C60A C61A Fe3A 69.2(12) . . ? C62A C61A Fe3A 66.6(12) . . ? C63A C62A C61A 108.0 . . ? C63A C62A Fe3A 66.9(13) . . ? C61A C62A Fe3A 71.2(12) . . ? C62A C63A C64A 108.0 . . ? C62A C63A Fe3A 69.8(13) . . ? C64A C63A Fe3A 69.8(13) . . ? C63A C64A C60A 108.0 . . ? C63A C64A Fe3A 66.9(13) . . ? C60A C64A Fe3A 71.2(12) . . ? C66A C65A C69A 108.0 . . ? C66A C65A Fe3A 66.2(14) . . ? C69A C65A Fe3A 73.7(12) . . ? C65A C66A C67A 108.0 . . ? C65A C66A Fe3A 71.5(14) . . ? C67A C66A Fe3A 71.2(13) . . ? C68A C67A C66A 108.0 . . ? C68A C67A Fe3A 73.8(13) . . ? C66A C67A Fe3A 66.4(12) . . ? C67A C68A C69A 108.0 . . ? C67A C68A Fe3A 65.8(13) . . ? C69A C68A Fe3A 70.4(13) . . ? C65A C69A C68A 108.0 . . ? C65A C69A Fe3A 65.9(12) . . ? C68A C69A Fe3A 70.1(12) . . ? C50A Fe4A C54A 41.7(4) . . ? C50A Fe4A C51A 41.6(4) . . ? C54A Fe4A C51A 69.6(5) . . ? C50A Fe4A C58A 150.5(10) . . ? C54A Fe4A C58A 167.8(10) . . ? C51A Fe4A C58A 120.1(8) . . ? C50A Fe4A C59A 160.8(9) . . ? C54A Fe4A C59A 127.9(9) . . ? C51A Fe4A C59A 157.5(9) . . ? C58A Fe4A C59A 40.7(5) . . ? C50A Fe4A C53A 69.2(5) . . ? C54A Fe4A C53A 40.7(4) . . ? C51A Fe4A C53A 68.4(4) . . ? C58A Fe4A C53A 132.9(10) . . ? C59A Fe4A C53A 114.1(9) . . ? C50A Fe4A C52A 69.0(4) . . ? C54A Fe4A C52A 68.4(5) . . ? C51A Fe4A C52A 40.6(3) . . ? C58A Fe4A C52A 113.3(8) . . ? C59A Fe4A C52A 126.4(9) . . ? C53A Fe4A C52A 40.1(3) . . ? C50A Fe4A C57A 114.0(10) . . ? C54A Fe4A C57A 148.8(10) . . ? C51A Fe4A C57A 105.7(9) . . ? C58A Fe4A C57A 40.0(5) . . ? C59A Fe4A C57A 67.1(6) . . ? C53A Fe4A C57A 167.9(10) . . ? C52A Fe4A C57A 128.8(9) . . ? C50A Fe4A C55A 121.7(9) . . ? C54A Fe4A C55A 106.8(8) . . ? C51A Fe4A C55A 158.6(11) . . ? C58A Fe4A C55A 67.1(6) . . ? C59A Fe4A C55A 39.9(5) . . ? C53A Fe4A C55A 123.4(9) . . ? C52A Fe4A C55A 159.4(10) . . ? C57A Fe4A C55A 65.8(6) . . ? C50A Fe4A C56A 102.0(9) . . ? C54A Fe4A C56A 116.1(9) . . ? C51A Fe4A C56A 122.4(10) . . ? C58A Fe4A C56A 66.3(6) . . ? C59A Fe4A C56A 66.3(6) . . ? C53A Fe4A C56A 153.3(10) . . ? C52A Fe4A C56A 161.7(10) . . ? C57A Fe4A C56A 38.9(5) . . ? C55A Fe4A C56A 38.8(4) . . ? C54A C50A C51A 108.0 . . ? C54A C50A C24A 126.3(15) . . ? C51A C50A C24A 125.5(15) . . ? C54A C50A Fe4A 70.4(8) . . ? C51A C50A Fe4A 70.8(7) . . ? C24A C50A Fe4A 120.0(14) . . ? C50A C51A C52A 108.0 . . ? C50A C51A Fe4A 67.6(8) . . ? C52A C51A Fe4A 71.9(8) . . ? C51A C52A C53A 108.0 . . ? C51A C52A Fe4A 67.5(7) . . ? C53A C52A Fe4A 69.8(7) . . ? C54A C53A C52A 108.0 . . ? C54A C53A Fe4A 67.3(7) . . ? C52A C53A Fe4A 70.2(7) . . ? C50A C54A C53A 108.0 . . ? C50A C54A Fe4A 67.9(8) . . ? C53A C54A Fe4A 72.0(8) . . ? C59A C55A C56A 108.0 . . ? C59A C55A Fe4A 67.3(10) . . ? C56A C55A Fe4A 72.1(12) . . ? C55A C56A C57A 108.0 . . ? C55A C56A Fe4A 69.1(11) . . ? C57A C56A Fe4A 68.8(9) . . ? C58A C57A C56A 108.0 . . ? C58A C57A Fe4A 67.4(11) . . ? C56A C57A Fe4A 72.3(9) . . ? C59A C58A C57A 108.0 . . ? C59A C58A Fe4A 69.8(11) . . ? C57A C58A Fe4A 72.7(12) . . ? C55A C59A C58A 108.0 . . ? C55A C59A Fe4A 72.8(10) . . ? C58A C59A Fe4A 69.5(10) . . ? C80A Fe5A C85A 121.1(13) . . ? C80A Fe5A C84A 45.9(12) . . ? C85A Fe5A C84A 98.7(13) . . ? C80A Fe5A C83A 73.8(14) . . ? C85A Fe5A C83A 117.1(14) . . ? C84A Fe5A C83A 45.1(13) . . ? C80A Fe5A C86A 103.1(12) . . ? C85A Fe5A C86A 42.2(7) . . ? C84A Fe5A C86A 114.7(12) . . ? C83A Fe5A C86A 154.5(14) . . ? C80A Fe5A C89A 160.8(13) . . ? C85A Fe5A C89A 41.8(7) . . ? C84A Fe5A C89A 119.6(13) . . ? C83A Fe5A C89A 104.8(14) . . ? C86A Fe5A C89A 69.6(9) . . ? C80A Fe5A C87A 119.1(12) . . ? C85A Fe5A C87A 69.0(8) . . ? C84A Fe5A C87A 153.1(12) . . ? C83A Fe5A C87A 161.8(14) . . ? C86A Fe5A C87A 40.4(6) . . ? C89A Fe5A C87A 67.6(8) . . ? C80A Fe5A C81A 41.7(12) . . ? C85A Fe5A C81A 161.9(12) . . ? C84A Fe5A C81A 72.5(13) . . ? C83A Fe5A C81A 68.2(14) . . ? C86A Fe5A C81A 126.5(12) . . ? C89A Fe5A C81A 156.2(12) . . ? C87A Fe5A C81A 111.8(12) . . ? C80A Fe5A C88A 155.1(13) . . ? C85A Fe5A C88A 68.6(9) . . ? C84A Fe5A C88A 158.9(12) . . ? C83A Fe5A C88A 124.6(14) . . ? C86A Fe5A C88A 67.7(8) . . ? C89A Fe5A C88A 40.0(6) . . ? C87A Fe5A C88A 39.3(6) . . ? C81A Fe5A C88A 124.2(12) . . ? C80A Fe5A C82A 68.4(12) . . ? C85A Fe5A C82A 153.4(12) . . ? C84A Fe5A C82A 69.5(13) . . ? C83A Fe5A C82A 38.0(12) . . ? C86A Fe5A C82A 164.4(12) . . ? C89A Fe5A C82A 122.5(12) . . ? C87A Fe5A C82A 131.2(13) . . ? C81A Fe5A C82A 38.7(11) . . ? C88A Fe5A C82A 114.2(12) . . ? C81A C80A C84A 110.6(23) . . ? C81A C80A C28A 124.7(25) . . ? C84A C80A C28A 117.9(24) . . ? C81A C80A Fe5A 77.9(18) . . ? C84A C80A Fe5A 70.4(16) . . ? C28A C80A Fe5A 142.1(20) . . ? C80A C81A C82A 107.8(27) . . ? C80A C81A Fe5A 60.4(16) . . ? C82A C81A Fe5A 75.1(18) . . ? C83A C82A C81A 108.0(28) . . ? C83A C82A Fe5A 61.1(20) . . ? C81A C82A Fe5A 66.1(17) . . ? C82A C83A C84A 111.6(29) . . ? C82A C83A Fe5A 80.8(23) . . ? C84A C83A Fe5A 67.2(17) . . ? C80A C84A C83A 100.3(24) . . ? C80A C84A Fe5A 63.8(17) . . ? C83A C84A Fe5A 67.7(18) . . ? C89A C85A C86A 108.0 . . ? C89A C85A Fe5A 72.1(12) . . ? C86A C85A Fe5A 70.8(13) . . ? C85A C86A C87A 108.0 . . ? C85A C86A Fe5A 67.0(14) . . ? C87A C86A Fe5A 73.9(14) . . ? C88A C87A C86A 108.0 . . ? C88A C87A Fe5A 71.0(11) . . ? C86A C87A Fe5A 65.7(12) . . ? C87A C88A C89A 108.0 . . ? C87A C88A Fe5A 69.7(11) . . ? C89A C88A Fe5A 66.4(13) . . ? C88A C89A C85A 108.0 . . ? C88A C89A Fe5A 73.6(14) . . ? C85A C89A Fe5A 66.1(12) . . ? C70A Fe6A C71A 41.5(13) . . ? C70A Fe6A C77A 102.8(10) . . ? C71A Fe6A C77A 128.0(12) . . ? C70A Fe6A C76A 122.8(12) . . ? C71A Fe6A C76A 163.4(13) . . ? C77A Fe6A C76A 40.6(5) . . ? C70A Fe6A C72A 69.4(12) . . ? C71A Fe6A C72A 40.0(12) . . ? C77A Fe6A C72A 167.6(12) . . ? C76A Fe6A C72A 151.8(12) . . ? C70A Fe6A C74A 43.4(12) . . ? C71A Fe6A C74A 65.8(15) . . ? C77A Fe6A C74A 118.8(11) . . ? C76A Fe6A C74A 107.0(11) . . ? C72A Fe6A C74A 62.5(14) . . ? C70A Fe6A C78A 116.2(12) . . ? C71A Fe6A C78A 111.4(14) . . ? C77A Fe6A C78A 40.5(5) . . ? C76A Fe6A C78A 67.9(6) . . ? C72A Fe6A C78A 133.3(13) . . ? C74A Fe6A C78A 153.9(11) . . ? C70A Fe6A C73A 68.9(11) . . ? C71A Fe6A C73A 64.0(13) . . ? C77A Fe6A C73A 151.9(12) . . ? C76A Fe6A C73A 120.1(11) . . ? C72A Fe6A C73A 35.7(12) . . ? C74A Fe6A C73A 37.0(11) . . ? C78A Fe6A C73A 167.4(12) . . ? C70A Fe6A C75A 161.9(13) . . ? C71A Fe6A C75A 156.2(13) . . ? C77A Fe6A C75A 67.8(6) . . ? C76A Fe6A C75A 40.2(5) . . ? C72A Fe6A C75A 122.4(11) . . ? C74A Fe6A C75A 126.2(12) . . ? C78A Fe6A C75A 67.4(6) . . ? C73A Fe6A C75A 111.7(11) . . ? C70A Fe6A C79A 152.6(13) . . ? C71A Fe6A C79A 123.5(15) . . ? C77A Fe6A C79A 67.7(6) . . ? C76A Fe6A C79A 67.5(6) . . ? C72A Fe6A C79A 114.7(12) . . ? C74A Fe6A C79A 163.7(12) . . ? C78A Fe6A C79A 40.1(5) . . ? C73A Fe6A C79A 131.2(11) . . ? C75A Fe6A C79A 39.9(5) . . ? C71A C70A C74A 99.2(25) . . ? C71A C70A C18A 130.7(29) . . ? C74A C70A C18A 128.7(28) . . ? C71A C70A Fe6A 70.0(19) . . ? C74A C70A Fe6A 72.1(17) . . ? C18A C70A Fe6A 130.0(18) . . ? C72A C71A C70A 111.2(35) . . ? C72A C71A Fe6A 73.4(19) . . ? C70A C71A Fe6A 68.6(19) . . ? C73A C72A C71A 108.2(31) . . ? C73A C72A Fe6A 72.6(19) . . ? C71A C72A Fe6A 66.7(18) . . ? C72A C73A C74A 112.3(30) . . ? C72A C73A Fe6A 71.7(20) . . ? C74A C73A Fe6A 71.1(18) . . ? C73A C74A C70A 108.7(31) . . ? C73A C74A Fe6A 71.8(20) . . ? C70A C74A Fe6A 64.5(18) . . ? C79A C75A C76A 108.0 . . ? C79A C75A Fe6A 70.3(11) . . ? C76A C75A Fe6A 68.9(11) . . ? C77A C76A C75A 108.0 . . ? C77A C76A Fe6A 69.2(10) . . ? C75A C76A Fe6A 71.0(11) . . ? C78A C77A C76A 108.0 . . ? C78A C77A Fe6A 70.5(12) . . ? C76A C77A Fe6A 70.2(10) . . ? C77A C78A C79A 108.0 . . ? C77A C78A Fe6A 69.0(11) . . ? C79A C78A Fe6A 70.9(10) . . ? C75A C79A C78A 108.0 . . ? C75A C79A Fe6A 69.9(10) . . ? C78A C79A Fe6A 69.0(9) . . ? S11B Zn1B S15B 128.0(3) . . ? S11B Zn1B S16B 134.9(3) . . ? S15B Zn1B S16B 77.5(2) . . ? S11B Zn1B S12B 77.6(3) . . ? S15B Zn1B S12B 129.8(3) . . ? S16B Zn1B S12B 116.8(3) . . ? C11B S11B Zn1B 82.7(7) . . ? C11B S12B Zn1B 82.0(7) . . ? N12B C11B S12B 123.9(16) . . ? N12B C11B S11B 118.6(16) . . ? S12B C11B S11B 117.4(11) . . ? C11B N12B C14B 116.7(20) . . ? C11B N12B C13B 121.9(18) . . ? C14B N12B C13B 121.2(18) . . ? N12B C13B C80B 105.1(17) . . ? N12B C14B C31B 108.5(20) . . ? C15B S15B Zn1B 82.4(7) . . ? C15B S16B Zn1B 82.1(7) . . ? N16B C15B S16B 119.4(16) . . ? N16B C15B S15B 119.9(15) . . ? S16B C15B S15B 117.8(12) . . ? C15B N16B C18B 123.2(17) . . ? C15B N16B C17B 117.9(18) . . ? C18B N16B C17B 118.8(18) . . ? C50B C17B N16B 114.7(23) . . ? N16B C18B C41B 114.8(21) . . ? S21B Zn2B S25B 135.9(3) . . ? S21B Zn2B S26B 128.8(3) . . ? S25B Zn2B S26B 78.9(3) . . ? S21B Zn2B S22B 78.5(3) . . ? S25B Zn2B S22B 115.1(3) . . ? S26B Zn2B S22B 125.9(3) . . ? C21B S21B Zn2B 84.3(7) . . ? C21B S22B Zn2B 81.6(7) . . ? N22B C21B S22B 119.0(14) . . ? N22B C21B S21B 123.0(14) . . ? S22B C21B S21B 115.5(11) . . ? C21B N22B C24B 120.5(15) . . ? C21B N22B C23B 122.1(17) . . ? C24B N22B C23B 117.3(17) . . ? N22B C23B C45B 112.8(20) . . ? N22B C24B C60B 111.7(18) . . ? C25B S25B Zn2B 84.6(5) . . ? C25B S26B Zn2B 82.3(5) . . ? N26B C25B S25B 132.9(13) . . ? N26B C25B S26B 112.9(12) . . ? S25B C25B S26B 114.2(8) . . ? C25B N26B C27B 135.9(18) . . ? C25B N26B C28B 112.4(21) . . ? C27B N26B C28B 111.2(20) . . ? N26B C27B C70B 105.7(13) . . ? N26B C28B C36B 124.3(28) . . ? C32B C31B C33B 127.1(28) . . ? C32B C31B C14B 117.2(27) . . ? C33B C31B C14B 115.3(23) . . ? C31B C32B C36B 112.2(28) . . ? C34B C33B C31B 116.5(27) . . ? C33B C34B C35B 130.7(34) . . ? C34B C35B C36B 115.3(33) . . ? C32B C36B C35B 117.4(25) . . ? C32B C36B C28B 110.9(28) . . ? C35B C36B C28B 131.0(28) . . ? C42B C41B C46B 118.0(24) . . ? C42B C41B C18B 125.5(25) . . ? C46B C41B C18B 116.0(20) . . ? C41B C42B C43B 125.5(29) . . ? C42B C43B C44B 116.2(25) . . ? C43B C44B C45B 121.3(22) . . ? C46B C45B C44B 118.7(22) . . ? C46B C45B C23B 119.7(21) . . ? C44B C45B C23B 121.6(21) . . ? C45B C46B C41B 119.6(20) . . ? C54B Fe3B C55B 128.8(11) . . ? C54B Fe3B C50B 37.5(10) . . ? C55B Fe3B C50B 153.1(12) . . ? C54B Fe3B C56B 162.3(13) . . ? C55B Fe3B C56B 40.0(5) . . ? C50B Fe3B C56B 159.6(13) . . ? C54B Fe3B C52B 66.6(10) . . ? C55B Fe3B C52B 134.9(13) . . ? C50B Fe3B C52B 68.1(11) . . ? C56B Fe3B C52B 110.9(11) . . ? C54B Fe3B C51B 65.5(10) . . ? C55B Fe3B C51B 164.5(12) . . ? C50B Fe3B C51B 41.6(9) . . ? C56B Fe3B C51B 124.6(11) . . ? C52B Fe3B C51B 39.2(10) . . ? C54B Fe3B C53B 42.7(12) . . ? C55B Fe3B C53B 120.7(13) . . ? C50B Fe3B C53B 67.2(12) . . ? C56B Fe3B C53B 124.8(13) . . ? C52B Fe3B C53B 36.3(10) . . ? C51B Fe3B C53B 63.9(12) . . ? C54B Fe3B C59B 115.0(10) . . ? C55B Fe3B C59B 39.5(5) . . ? C50B Fe3B C59B 116.8(11) . . ? C56B Fe3B C59B 65.8(6) . . ? C52B Fe3B C59B 174.2(12) . . ? C51B Fe3B C59B 146.6(12) . . ? C53B Fe3B C59B 141.1(12) . . ? C54B Fe3B C57B 158.9(13) . . ? C55B Fe3B C57B 65.4(6) . . ? C50B Fe3B C57B 122.2(12) . . ? C56B Fe3B C57B 38.7(5) . . ? C52B Fe3B C57B 116.6(11) . . ? C51B Fe3B C57B 103.1(11) . . ? C53B Fe3B C57B 150.1(12) . . ? C59B Fe3B C57B 64.1(6) . . ? C54B Fe3B C58B 128.1(12) . . ? C55B Fe3B C58B 64.9(6) . . ? C50B Fe3B C58B 104.4(11) . . ? C56B Fe3B C58B 64.4(6) . . ? C52B Fe3B C58B 145.9(11) . . ? C51B Fe3B C58B 113.0(11) . . ? C53B Fe3B C58B 170.7(13) . . ? C59B Fe3B C58B 38.0(5) . . ? C57B Fe3B C58B 37.6(5) . . ? C54B C50B C17B 128.2(24) . . ? C54B C50B C51B 104.9(24) . . ? C17B C50B C51B 126.9(25) . . ? C54B C50B Fe3B 67.4(15) . . ? C17B C50B Fe3B 125.4(19) . . ? C51B C50B Fe3B 70.8(13) . . ? C52B C51B C50B 106.9(22) . . ? C52B C51B Fe3B 69.3(14) . . ? C50B C51B Fe3B 67.6(13) . . ? C53B C52B C51B 110.9(27) . . ? C53B C52B Fe3B 73.4(19) . . ? C51B C52B Fe3B 71.6(16) . . ? C52B C53B C54B 105.0(32) . . ? C52B C53B Fe3B 70.3(20) . . ? C54B C53B Fe3B 63.5(17) . . ? C50B C54B C53B 111.6(24) . . ? C50B C54B Fe3B 75.1(16) . . ? C53B C54B Fe3B 73.8(16) . . ? C59B C55B C56B 108.0 . . ? C59B C55B Fe3B 73.3(12) . . ? C56B C55B Fe3B 71.2(12) . . ? C57B C56B C55B 108.00(9) . . ? C57B C56B Fe3B 74.4(13) . . ? C55B C56B Fe3B 68.8(12) . . ? C58B C57B C56B 108.0 . . ? C58B C57B Fe3B 72.3(11) . . ? C56B C57B Fe3B 66.9(12) . . ? C57B C58B C59B 108.0 . . ? C57B C58B Fe3B 70.1(11) . . ? C59B C58B Fe3B 68.0(11) . . ? C55B C59B C58B 108.00(10) . . ? C55B C59B Fe3B 67.2(12) . . ? C58B C59B Fe3B 74.0(13) . . ? C67B Fe4B C66B 41.2(5) . . ? C67B Fe4B C68B 41.0(5) . . ? C66B Fe4B C68B 68.8(6) . . ? C67B Fe4B C65B 68.7(6) . . ? C66B Fe4B C65B 40.7(5) . . ? C68B Fe4B C65B 68.2(6) . . ? C67B Fe4B C69B 68.5(6) . . ? C66B Fe4B C69B 68.3(6) . . ? C68B Fe4B C69B 40.4(5) . . ? C65B Fe4B C69B 40.2(5) . . ? C67B Fe4B C64B 128.0(12) . . ? C66B Fe4B C64B 110.2(11) . . ? C68B Fe4B C64B 164.3(14) . . ? C65B Fe4B C64B 122.0(12) . . ? C69B Fe4B C64B 154.9(13) . . ? C67B Fe4B C60B 168.2(13) . . ? C66B Fe4B C60B 129.0(13) . . ? C68B Fe4B C60B 149.4(13) . . ? C65B Fe4B C60B 107.8(12) . . ? C69B Fe4B C60B 116.6(12) . . ? C64B Fe4B C60B 43.5(11) . . ? C67B Fe4B C63B 114.1(13) . . ? C66B Fe4B C63B 129.8(13) . . ? C68B Fe4B C63B 126.0(13) . . ? C65B Fe4B C63B 162.6(13) . . ? C69B Fe4B C63B 157.1(13) . . ? C64B Fe4B C63B 41.9(12) . . ? C60B Fe4B C63B 65.8(14) . . ? C67B Fe4B C62B 121.3(15) . . ? C66B Fe4B C62B 155.5(15) . . ? C68B Fe4B C62B 109.6(14) . . ? C65B Fe4B C62B 163.2(14) . . ? C69B Fe4B C62B 127.3(14) . . ? C64B Fe4B C62B 64.4(14) . . ? C60B Fe4B C62B 65.1(15) . . ? C63B Fe4B C62B 30.6(11) . . ? C67B Fe4B C61B 154.3(14) . . ? C66B Fe4B C61B 161.5(14) . . ? C68B Fe4B C61B 118.0(13) . . ? C65B Fe4B C61B 123.3(13) . . ? C69B Fe4B C61B 105.0(11) . . ? C64B Fe4B C61B 68.1(12) . . ? C60B Fe4B C61B 37.1(12) . . ? C63B Fe4B C61B 62.1(13) . . ? C62B Fe4B C61B 41.8(14) . . ? C61B C60B C24B 128.5(30) . . ? C61B C60B C64B 109.3(32) . . ? C24B C60B C64B 122.2(26) . . ? C61B C60B Fe4B 73.0(20) . . ? C24B C60B Fe4B 125.5(18) . . ? C64B C60B Fe4B 67.9(16) . . ? C60B C61B C62B 104.7(31) . . ? C60B C61B Fe4B 69.9(19) . . ? C62B C61B Fe4B 68.7(19) . . ? C63B C62B C61B 111.1(42) . . ? C63B C62B Fe4B 73.5(27) . . ? C61B C62B Fe4B 69.5(20) . . ? C62B C63B C64B 117.9(41) . . ? C62B C63B Fe4B 75.9(27) . . ? C64B C63B Fe4B 68.6(17) . . ? C63B C64B C60B 96.8(26) . . ? C63B C64B Fe4B 69.5(17) . . ? C60B C64B Fe4B 68.6(15) . . ? C66B C65B C69B 108.0 . . ? C66B C65B Fe4B 68.4(11) . . ? C69B C65B Fe4B 70.2(11) . . ? C67B C66B C65B 108.0 . . ? C67B C66B Fe4B 69.0(11) . . ? C65B C66B Fe4B 71.0(10) . . ? C66B C67B C68B 108.0 . . ? C66B C67B Fe4B 69.9(11) . . ? C68B C67B Fe4B 70.5(11) . . ? C69B C68B C67B 108.0 . . ? C69B C68B Fe4B 70.9(10) . . ? C67B C68B Fe4B 68.5(11) . . ? C68B C69B C65B 108.0 . . ? C68B C69B Fe4B 68.7(10) . . ? C65B C69B Fe4B 69.6(11) . . ? C70B Fe5B C75B 172.5(16) . . ? C70B Fe5B C76B 145.5(15) . . ? C75B Fe5B C76B 41.0(7) . . ? C70B Fe5B C72B 63.1(10) . . ? C75B Fe5B C72B 120.3(12) . . ? C76B Fe5B C72B 113.5(13) . . ? C70B Fe5B C73B 69.6(11) . . ? C75B Fe5B C73B 108.2(13) . . ? C76B Fe5B C73B 132.8(15) . . ? C72B Fe5B C73B 41.2(12) . . ? C70B Fe5B C71B 36.7(11) . . ? C75B Fe5B C71B 150.4(15) . . ? C76B Fe5B C71B 116.0(15) . . ? C72B Fe5B C71B 41.8(11) . . ? C73B Fe5B C71B 73.1(13) . . ? C70B Fe5B C79B 133.4(13) . . ? C75B Fe5B C79B 40.5(6) . . ? C76B Fe5B C79B 67.4(8) . . ? C72B Fe5B C79B 151.3(12) . . ? C73B Fe5B C79B 115.5(13) . . ? C71B Fe5B C79B 166.0(13) . . ? C70B Fe5B C74B 41.9(10) . . ? C75B Fe5B C74B 131.7(14) . . ? C76B Fe5B C74B 172.6(14) . . ? C72B Fe5B C74B 68.0(11) . . ? C73B Fe5B C74B 43.4(10) . . ? C71B Fe5B C74B 70.2(12) . . ? C79B Fe5B C74B 107.6(12) . . ? C70B Fe5B C77B 116.1(12) . . ? C75B Fe5B C77B 66.9(8) . . ? C76B Fe5B C77B 39.4(7) . . ? C72B Fe5B C77B 134.8(13) . . ? C73B Fe5B C77B 171.9(14) . . ? C71B Fe5B C77B 107.8(13) . . ? C79B Fe5B C77B 65.4(7) . . ? C74B Fe5B C77B 144.6(13) . . ? C70B Fe5B C78B 111.3(11) . . ? C75B Fe5B C78B 66.4(7) . . ? C76B Fe5B C78B 65.7(7) . . ? C72B Fe5B C78B 169.8(12) . . ? C73B Fe5B C78B 147.0(14) . . ? C71B Fe5B C78B 128.5(12) . . ? C79B Fe5B C78B 38.7(5) . . ? C74B Fe5B C78B 114.2(11) . . ? C77B Fe5B C78B 38.2(5) . . ? C71B C70B C74B 121.8(25) . . ? C71B C70B C27B 124.4(25) . . ? C74B C70B C27B 113.1(19) . . ? C71B C70B Fe5B 75.6(19) . . ? C74B C70B Fe5B 72.8(13) . . ? C27B C70B Fe5B 115.8(13) . . ? C70B C71B C72B 100.1(29) . . ? C70B C71B Fe5B 67.7(18) . . ? C72B C71B Fe5B 68.7(15) . . ? C73B C72B C71B 114.6(25) . . ? C73B C72B Fe5B 69.5(16) . . ? C71B C72B Fe5B 69.5(15) . . ? C72B C73B C74B 101.8(23) . . ? C72B C73B Fe5B 69.3(17) . . ? C74B C73B Fe5B 68.9(14) . . ? C70B C74B C73B 101.2(22) . . ? C70B C74B Fe5B 65.4(14) . . ? C73B C74B Fe5B 67.7(15) . . ? C79B C75B C76B 108.00(10) . . ? C79B C75B Fe5B 73.1(15) . . ? C76B C75B Fe5B 71.0(15) . . ? C77B C76B C75B 108.0 . . ? C77B C76B Fe5B 74.5(13) . . ? C75B C76B Fe5B 68.0(14) . . ? C76B C77B C78B 108.0 . . ? C76B C77B Fe5B 66.1(14) . . ? C78B C77B Fe5B 72.0(14) . . ? C79B C78B C77B 108.0 . . ? C79B C78B Fe5B 67.2(12) . . ? C77B C78B Fe5B 69.8(15) . . ? C75B C79B C78B 108.0 . . ? C75B C79B Fe5B 66.4(15) . . ? C78B C79B Fe5B 74.1(12) . . ? C82B Fe6B C81B 44.0(7) . . ? C82B Fe6B C83B 42.9(6) . . ? C81B Fe6B C83B 72.4(8) . . ? C82B Fe6B C80B 72.2(9) . . ? C81B Fe6B C80B 42.5(7) . . ? C83B Fe6B C80B 70.3(9) . . ? C82B Fe6B C84B 71.1(9) . . ? C81B Fe6B C84B 70.8(9) . . ? C83B Fe6B C84B 41.1(7) . . ? C80B Fe6B C84B 40.9(6) . . ? C82B Fe6B C85B 174.4(16) . . ? C81B Fe6B C85B 130.6(16) . . ? C83B Fe6B C85B 141.0(17) . . ? C80B Fe6B C85B 104.6(14) . . ? C84B Fe6B C85B 109.7(16) . . ? C82B Fe6B C89B 138.3(15) . . ? C81B Fe6B C89B 121.8(15) . . ? C83B Fe6B C89B 161.9(15) . . ? C80B Fe6B C89B 127.6(15) . . ? C84B Fe6B C89B 149.6(16) . . ? C85B Fe6B C89B 40.2(8) . . ? C82B Fe6B C86B 145.2(16) . . ? C81B Fe6B C86B 155.9(17) . . ? C83B Fe6B C86B 104.6(16) . . ? C80B Fe6B C86B 113.5(17) . . ? C84B Fe6B C86B 91.0(15) . . ? C85B Fe6B C86B 40.2(9) . . ? C89B Fe6B C86B 67.4(12) . . ? C82B Fe6B C88B 115.0(14) . . ? C81B Fe6B C88B 135.3(16) . . ? C83B Fe6B C88B 122.3(15) . . ? C80B Fe6B C88B 167.3(15) . . ? C84B Fe6B C88B 149.8(16) . . ? C85B Fe6B C88B 67.3(12) . . ? C89B Fe6B C88B 40.0(9) . . ? C86B Fe6B C88B 67.1(14) . . ? C82B Fe6B C87B 118.0(16) . . ? C81B Fe6B C87B 161.5(16) . . ? C83B Fe6B C87B 96.1(15) . . ? C80B Fe6B C87B 147.7(17) . . ? C84B Fe6B C87B 110.2(16) . . ? C85B Fe6B C87B 67.3(13) . . ? C89B Fe6B C87B 67.1(12) . . ? C86B Fe6B C87B 39.9(11) . . ? C88B Fe6B C87B 39.8(9) . . ? C84B C80B C81B 108.0 . . ? C84B C80B C13B 121.1(23) . . ? C81B C80B C13B 130.6(23) . . ? C84B C80B Fe6B 71.4(14) . . ? C81B C80B Fe6B 64.9(13) . . ? C13B C80B Fe6B 124.8(21) . . ? C80B C81B C82B 108.0 . . ? C80B C81B Fe6B 72.6(12) . . ? C82B C81B Fe6B 67.5(12) . . ? C83B C82B C81B 108.00(7) . . ? C83B C82B Fe6B 72.1(15) . . ? C81B C82B Fe6B 68.5(13) . . ? C82B C83B C84B 108.0 . . ? C82B C83B Fe6B 65.0(13) . . ? C84B C83B Fe6B 72.1(11) . . ? C80B C84B C83B 108.0 . . ? C80B C84B Fe6B 67.7(13) . . ? C83B C84B Fe6B 66.8(11) . . ? C86B C85B C89B 108.0 . . ? C86B C85B Fe6B 70.3(22) . . ? C89B C85B Fe6B 70.2(19) . . ? C85B C86B C87B 108.00(8) . . ? C85B C86B Fe6B 69.5(19) . . ? C87B C86B Fe6B 70.6(16) . . ? C88B C87B C86B 108.0 . . ? C88B C87B Fe6B 70.0(20) . . ? C86B C87B Fe6B 69.5(16) . . ? C87B C88B C89B 108.00(7) . . ? C87B C88B Fe6B 70.2(22) . . ? C89B C88B Fe6B 69.5(17) . . ? C85B C89B C88B 108.0 . . ? C85B C89B Fe6B 69.6(17) . . ? C88B C89B Fe6B 70.6(17) . . ? O100 C101 C102 106.7 . . ? O200 C201 C202 111.5 . . ? O400 C401 C402 111.9 . . ? O300 C301 C302 109.5 . . ? _refine_diff_density_max 0.946 _refine_diff_density_min -0.595 _refine_diff_density_rms 0.116 #===END