# Supplementary Material (ESI) for Chemical Science # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 1475 loop_ _publ_author_name 'Scheer, Manfred' 'Gabor, Balazs' 'Krauss, Hannes' 'Bodensteiner, Michael' _publ_contact_author_name 'Scheer, Manfred' _publ_contact_author_email mascheer@chemie.uni-regensburg.de _publ_section_title ; The Potential of a cyclo-As5 Ligand Complex in Coordination Chemistry ; # Attachment 'hfk2.cif.txt' # CIF-file generated for Krauss/Scheer hfk140 R = 0.04 #============================================================================== data_hfk140 _database_code_depnum_ccdc_archive 'CCDC 772393' #TrackingRef 'hfk2.cif.txt' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H18 As5 Cl3 Cu3 Fe N' _chemical_formula_structural ? _chemical_formula_sum 'C12 H18 As5 Cl3 Cu3 Fe N' _chemical_formula_iupac ? _chemical_formula_weight 903.72 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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' As As 0.0499 2.0058 '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' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 11.660(3) _cell_length_b 21.626(6) _cell_length_c 8.490(2) _cell_angle_alpha 90 _cell_angle_beta 90.00(2) _cell_angle_gamma 90 _cell_volume 2140.8(10) _cell_formula_units_Z 4 _cell_measurement_temperature 123(1) _cell_measurement_reflns_used 641 _cell_measurement_theta_min 2.5773 _cell_measurement_theta_max 32.6304 _cell_special_details ; ; _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.804 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1704 _exptl_absorpt_coefficient_mu 11.647 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.081 _exptl_absorpt_correction_T_max 0.155 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 123(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.5431 # number of measured reflections (redundant set) _diffrn_reflns_number 24053 _diffrn_reflns_av_R_equivalents 0.0929 _diffrn_reflns_av_sigmaI/netI 0.0678 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.58 _diffrn_reflns_theta_max 30.53 _diffrn_reflns_theta_full 30.53 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 6531 # number of observed reflections (> n sig(I)) _reflns_number_gt 5955 _reflns_threshold_expression I>2\s(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_structure_solution 'SIR-97 (Altomare, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 1990)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those 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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 6531 _refine_ls_number_parameters 233 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.1030 _refine_ls_wR_factor_gt 0.1015 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.744 _refine_diff_density_min -1.411 _refine_diff_density_rms 0.251 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags As1 As Uani 0.17894(5) 1.01191(2) 0.60287(7) 1.000 0.0129(1) . . As2 As Uani 0.06871(5) 0.97091(3) 0.81150(7) 1.000 0.0136(1) . . As3 As Uani 0.19435(5) 0.92809(2) 1.00554(6) 1.000 0.0142(1) . . As4 As Uani 0.38579(5) 0.94896(2) 0.92613(6) 1.000 0.0132(1) . . As5 As Uani 0.37562(5) 1.01020(2) 0.68929(7) 1.000 0.0129(1) . . Cu1 Cu Uani 0.25566(6) 1.10836(3) 0.73183(8) 1.000 0.0150(2) . . Cu2 Cu Uani 0.38597(7) 1.06157(3) 0.96119(8) 1.000 0.0170(2) . . Cu3 Cu Uani 0.14706(7) 1.03926(3) 1.01880(8) 1.000 0.0173(2) . . Fe1 Fe Uani 0.24861(7) 0.91490(3) 0.72280(8) 1.000 0.0099(2) . . Cl1 Cl Uani 0.40791(12) 1.15979(6) 0.86989(16) 1.000 0.0187(3) . . Cl2 Cl Uani 0.28755(12) 1.06301(6) 1.20094(15) 1.000 0.0167(3) . . Cl3 Cl Uani 0.09975(12) 1.13262(6) 0.90661(15) 1.000 0.0159(3) . . N1 N Uani 0.2341(4) 1.1620(2) 0.5375(6) 1.000 0.0176(14) . . C1 C Uani 0.1784(5) 0.8612(2) 0.5395(6) 1.000 0.0143(14) . . C2 C Uani 0.1689(5) 0.8286(2) 0.6860(7) 1.000 0.0160(16) . . C3 C Uani 0.2824(5) 0.8196(2) 0.7454(6) 1.000 0.0153(14) . . C4 C Uani 0.3607(5) 0.8461(2) 0.6374(6) 1.000 0.0137(14) . . C5 C Uani 0.2968(5) 0.8721(2) 0.5102(6) 1.000 0.0117(14) . . C6 C Uani 0.0819(6) 0.8753(3) 0.4295(7) 1.000 0.0243(17) . . C7 C Uani 0.0605(6) 0.8043(3) 0.7547(8) 1.000 0.0273(19) . . C8 C Uani 0.3154(7) 0.7834(3) 0.8909(7) 1.000 0.0270(18) . . C9 C Uani 0.4892(6) 0.8418(3) 0.6475(8) 1.000 0.0277(19) . . C10 C Uani 0.3455(6) 0.9017(3) 0.3680(6) 1.000 0.0227(18) . . C11 C Uani 0.2333(5) 1.1860(2) 0.4196(7) 1.000 0.0150(14) . . C12 C Uani 0.2317(5) 1.2173(2) 0.2659(6) 1.000 0.0170(14) . . H6A H Uiso 0.10020 0.91260 0.36870 1.000 0.0360 calc R H6B H Uiso 0.01150 0.88220 0.49010 1.000 0.0360 calc R H6C H Uiso 0.07080 0.84040 0.35750 1.000 0.0360 calc R H7A H Uiso 0.04580 0.76270 0.71360 1.000 0.0410 calc R H7B H Uiso -0.00310 0.83170 0.72610 1.000 0.0410 calc R H7C H Uiso 0.06760 0.80250 0.86970 1.000 0.0410 calc R H8A H Uiso 0.25020 0.78210 0.96370 1.000 0.0400 calc R H8B H Uiso 0.38060 0.80360 0.94250 1.000 0.0400 calc R H8C H Uiso 0.33670 0.74120 0.86080 1.000 0.0400 calc R H9A H Uiso 0.51530 0.80480 0.59130 1.000 0.0420 calc R H9B H Uiso 0.51240 0.83910 0.75820 1.000 0.0420 calc R H9C H Uiso 0.52360 0.87860 0.59950 1.000 0.0420 calc R H10A H Uiso 0.41890 0.92130 0.39460 1.000 0.0340 calc R H10B H Uiso 0.29220 0.93320 0.32890 1.000 0.0340 calc R H10C H Uiso 0.35780 0.87040 0.28630 1.000 0.0340 calc R H12A H Uiso 0.20750 1.18800 0.18440 1.000 0.0260 calc R H12B H Uiso 0.30870 1.23270 0.24140 1.000 0.0260 calc R H12C H Uiso 0.17780 1.25200 0.26950 1.000 0.0260 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 As1 0.0177(3) 0.0106(2) 0.0103(2) 0.0006(2) -0.0024(2) 0.0011(2) As2 0.0134(3) 0.0145(2) 0.0128(2) -0.0011(2) -0.0002(2) 0.0003(2) As3 0.0203(3) 0.0129(2) 0.0094(2) 0.0012(2) -0.0001(2) -0.0008(2) As4 0.0161(3) 0.0108(2) 0.0126(2) -0.0005(2) -0.0048(2) 0.0012(2) As5 0.0151(3) 0.0109(2) 0.0126(2) -0.0005(2) 0.0008(2) -0.0010(2) Cu1 0.0191(3) 0.0122(3) 0.0136(3) 0.0003(2) -0.0011(3) 0.0006(3) Cu2 0.0246(4) 0.0115(3) 0.0150(3) -0.0004(2) -0.0005(3) 0.0009(3) Cu3 0.0227(4) 0.0138(3) 0.0153(3) -0.0018(3) -0.0043(3) 0.0009(3) Fe1 0.0135(4) 0.0082(3) 0.0080(3) -0.0004(2) -0.0011(3) 0.0000(3) Cl1 0.0205(7) 0.0119(5) 0.0238(6) 0.0020(5) -0.0060(5) -0.0014(5) Cl2 0.0223(7) 0.0159(5) 0.0119(6) -0.0027(5) -0.0029(5) -0.0005(5) Cl3 0.0193(7) 0.0155(5) 0.0129(5) -0.0001(5) -0.0007(5) 0.0023(5) N1 0.022(3) 0.0117(19) 0.019(2) -0.0002(18) -0.001(2) -0.0011(19) C1 0.016(3) 0.012(2) 0.015(2) -0.0039(19) -0.003(2) 0.003(2) C2 0.020(3) 0.007(2) 0.021(3) -0.003(2) 0.001(2) -0.004(2) C3 0.025(3) 0.008(2) 0.013(2) 0.0023(18) -0.004(2) 0.002(2) C4 0.013(3) 0.011(2) 0.017(2) -0.0043(19) -0.004(2) 0.0002(19) C5 0.018(3) 0.0071(19) 0.010(2) -0.0037(18) -0.001(2) 0.0005(18) C6 0.023(3) 0.026(3) 0.024(3) -0.010(3) -0.013(2) 0.004(3) C7 0.026(3) 0.020(3) 0.036(4) -0.008(3) 0.006(3) -0.014(3) C8 0.047(4) 0.014(2) 0.020(3) 0.005(2) -0.006(3) 0.000(3) C9 0.020(3) 0.024(3) 0.039(4) -0.015(3) -0.008(3) 0.005(3) C10 0.037(4) 0.020(3) 0.011(2) 0.000(2) 0.005(2) -0.002(3) C11 0.019(3) 0.009(2) 0.017(2) -0.0011(19) -0.001(2) -0.001(2) C12 0.020(3) 0.013(2) 0.018(2) 0.003(2) 0.000(2) 0.000(2) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag As1 As2 2.3613(11) . . yes As1 As5 2.4081(11) . . yes As1 Cu1 2.5199(11) . . yes As1 Fe1 2.4694(11) . . yes As2 As3 2.3911(10) . . yes As2 Cu3 2.4733(11) . . yes As2 Fe1 2.5366(12) . . yes As2 Cu3 2.9075(13) . 3_577 yes As3 As4 2.3751(10) . . yes As3 Cu3 2.4692(10) . . yes As3 Fe1 2.4988(11) . . yes As4 As5 2.4107(10) . . yes As4 Cu2 2.4534(10) . . yes As4 Fe1 2.4660(11) . . yes As4 Cu2 2.8372(13) . 3_677 yes As5 Cu1 2.5677(11) . . yes As5 Cu2 2.5647(11) . . yes As5 Fe1 2.5538(11) . . yes Cu1 Cl1 2.4005(17) . . yes Cu1 Cl3 2.4046(17) . . yes Cu1 N1 2.033(5) . . yes Cu2 Cl1 2.2756(16) . . yes Cu2 Cl2 2.3369(16) . . yes Cu3 Cl2 2.3105(17) . . yes Cu3 Cl3 2.2996(16) . . yes Fe1 C1 2.107(5) . . yes Fe1 C2 2.108(5) . . yes Fe1 C3 2.107(4) . . yes Fe1 C4 2.109(5) . . yes Fe1 C5 2.105(5) . . yes N1 C11 1.128(8) . . yes C1 C2 1.434(7) . . no C1 C5 1.422(8) . . no C1 C6 1.494(9) . . no C2 C3 1.430(8) . . no C2 C7 1.488(9) . . no C3 C4 1.415(8) . . no C3 C8 1.512(8) . . no C4 C5 1.427(7) . . no C4 C9 1.504(9) . . no C5 C10 1.480(8) . . no C11 C12 1.470(8) . . no C6 H6A 0.9800 . . no C6 H6B 0.9800 . . no C6 H6C 0.9800 . . no C7 H7A 0.9800 . . no C7 H7B 0.9800 . . no C7 H7C 0.9800 . . no C8 H8A 0.9800 . . no C8 H8B 0.9800 . . no C8 H8C 0.9800 . . no C9 H9A 0.9800 . . no C9 H9B 0.9800 . . no C9 H9C 0.9800 . . no C10 H10A 0.9800 . . no C10 H10B 0.9800 . . no C10 H10C 0.9800 . . no C12 H12A 0.9800 . . no C12 H12B 0.9800 . . no C12 H12C 0.9800 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag As2 As1 As5 106.50(4) . . . yes As2 As1 Cu1 100.26(4) . . . yes As2 As1 Fe1 63.30(3) . . . yes As5 As1 Cu1 62.76(3) . . . yes As5 As1 Fe1 63.13(3) . . . yes Cu1 As1 Fe1 114.04(4) . . . yes As1 As2 As3 109.19(4) . . . yes As1 As2 Cu3 96.22(4) . . . yes As1 As2 Fe1 60.43(3) . . . yes As1 As2 Cu3 150.59(4) . . 3_577 yes As3 As2 Cu3 60.98(3) . . . yes As3 As2 Fe1 60.85(3) . . . yes As3 As2 Cu3 99.18(3) . . 3_577 yes Cu3 As2 Fe1 101.02(4) . . . yes Cu3 As2 Cu3 90.70(4) . . 3_577 yes Cu3 As2 Fe1 145.75(4) 3_577 . . yes As2 As3 As4 107.86(3) . . . yes As2 As3 Cu3 61.15(3) . . . yes As2 As3 Fe1 62.45(3) . . . yes As4 As3 Cu3 92.17(3) . . . yes As4 As3 Fe1 60.73(3) . . . yes Cu3 As3 Fe1 102.21(3) . . . yes As3 As4 As5 107.15(3) . . . yes As3 As4 Cu2 98.92(3) . . . yes As3 As4 Fe1 62.12(3) . . . yes As3 As4 Cu2 140.41(3) . . 3_677 yes As5 As4 Cu2 63.64(3) . . . yes As5 As4 Fe1 63.15(3) . . . yes As5 As4 Cu2 111.81(3) . . 3_677 yes Cu2 As4 Fe1 112.46(4) . . . yes Cu2 As4 Cu2 92.18(3) . . 3_677 yes Cu2 As4 Fe1 145.13(4) 3_677 . . yes As1 As5 As4 108.03(3) . . . yes As1 As5 Cu1 60.75(3) . . . yes As1 As5 Cu2 108.20(4) . . . yes As1 As5 Fe1 59.61(3) . . . yes As4 As5 Cu1 111.33(4) . . . yes As4 As5 Cu2 59.00(3) . . . yes As4 As5 Fe1 59.49(3) . . . yes Cu1 As5 Cu2 62.67(3) . . . yes Cu1 As5 Fe1 109.61(4) . . . yes Cu2 As5 Fe1 106.06(4) . . . yes As1 Cu1 As5 56.49(3) . . . yes As1 Cu1 Cl1 149.12(5) . . . yes As1 Cu1 Cl3 100.39(5) . . . yes As1 Cu1 N1 94.35(13) . . . yes As5 Cu1 Cl1 92.80(5) . . . yes As5 Cu1 Cl3 132.77(5) . . . yes As5 Cu1 N1 115.15(14) . . . yes Cl1 Cu1 Cl3 99.01(6) . . . yes Cl1 Cu1 N1 102.91(14) . . . yes Cl3 Cu1 N1 106.43(14) . . . yes As4 Cu2 As5 57.37(3) . . . yes As4 Cu2 Cl1 152.29(5) . . . yes As4 Cu2 Cl2 96.80(5) . . . yes As4 Cu2 As4 87.83(3) . . 3_677 yes As5 Cu2 Cl1 95.91(5) . . . yes As5 Cu2 Cl2 140.06(5) . . . yes As4 Cu2 As5 108.23(4) 3_677 . . yes Cl1 Cu2 Cl2 109.85(6) . . . yes As4 Cu2 Cl1 94.84(5) 3_677 . . yes As4 Cu2 Cl2 99.67(5) 3_677 . . yes As2 Cu3 As3 57.87(3) . . . yes As2 Cu3 Cl2 150.57(5) . . . yes As2 Cu3 Cl3 98.13(5) . . . yes As2 Cu3 As2 89.30(4) . . 3_577 yes As3 Cu3 Cl2 95.09(5) . . . yes As3 Cu3 Cl3 152.82(5) . . . yes As2 Cu3 As3 98.17(4) 3_577 . . yes Cl2 Cu3 Cl3 104.60(6) . . . yes As2 Cu3 Cl2 107.38(5) 3_577 . . yes As2 Cu3 Cl3 93.68(5) 3_577 . . yes As1 Fe1 As2 56.27(3) . . . yes As1 Fe1 As3 102.46(4) . . . yes As1 Fe1 As4 104.37(4) . . . yes As1 Fe1 As5 57.26(3) . . . yes As1 Fe1 C1 92.06(13) . . . yes As1 Fe1 C2 123.09(16) . . . yes As1 Fe1 C3 158.44(15) . . . yes As1 Fe1 C4 131.41(14) . . . yes As1 Fe1 C5 96.19(13) . . . yes As2 Fe1 As3 56.70(3) . . . yes As2 Fe1 As4 100.72(4) . . . yes As2 Fe1 As5 97.31(4) . . . yes As2 Fe1 C1 99.27(16) . . . yes As2 Fe1 C2 95.86(16) . . . yes As2 Fe1 C3 126.49(16) . . . yes As2 Fe1 C4 162.07(15) . . . yes As2 Fe1 C5 133.26(16) . . . yes As3 Fe1 As4 57.16(3) . . . yes As3 Fe1 As5 99.31(4) . . . yes As3 Fe1 C1 132.38(15) . . . yes As3 Fe1 C2 97.57(17) . . . yes As3 Fe1 C3 94.10(14) . . . yes As3 Fe1 C4 124.59(14) . . . yes As3 Fe1 C5 160.32(13) . . . yes As4 Fe1 As5 57.37(3) . . . yes As4 Fe1 C1 159.00(15) . . . yes As4 Fe1 C2 130.85(16) . . . yes As4 Fe1 C3 96.15(15) . . . yes As4 Fe1 C4 92.83(15) . . . yes As4 Fe1 C5 123.95(16) . . . yes As5 Fe1 C1 126.00(14) . . . yes As5 Fe1 C2 162.47(17) . . . yes As5 Fe1 C3 133.72(16) . . . yes As5 Fe1 C4 99.89(14) . . . yes As5 Fe1 C5 96.00(14) . . . yes C1 Fe1 C2 39.8(2) . . . yes C1 Fe1 C3 66.48(19) . . . yes C1 Fe1 C4 66.3(2) . . . yes C1 Fe1 C5 39.5(2) . . . yes C2 Fe1 C3 39.7(2) . . . yes C2 Fe1 C4 66.3(2) . . . yes C2 Fe1 C5 66.5(2) . . . yes C3 Fe1 C4 39.2(2) . . . yes C3 Fe1 C5 66.30(19) . . . yes C4 Fe1 C5 39.6(2) . . . yes Cu1 Cl1 Cu2 69.56(5) . . . yes Cu2 Cl2 Cu3 76.25(5) . . . yes Cu1 Cl3 Cu3 83.26(5) . . . yes Cu1 N1 C11 169.9(5) . . . yes Fe1 C1 C2 70.2(3) . . . yes Fe1 C1 C5 70.2(3) . . . yes Fe1 C1 C6 129.9(4) . . . yes C2 C1 C5 108.0(5) . . . no C2 C1 C6 125.8(5) . . . no C5 C1 C6 126.0(5) . . . no Fe1 C2 C1 70.1(3) . . . yes Fe1 C2 C3 70.1(3) . . . yes Fe1 C2 C7 129.0(4) . . . yes C1 C2 C3 107.5(5) . . . no C1 C2 C7 125.4(5) . . . no C3 C2 C7 126.9(5) . . . no Fe1 C3 C2 70.2(3) . . . yes Fe1 C3 C4 70.5(3) . . . yes Fe1 C3 C8 128.9(4) . . . yes C2 C3 C4 108.3(5) . . . no C2 C3 C8 126.5(5) . . . no C4 C3 C8 125.1(6) . . . no Fe1 C4 C3 70.3(3) . . . yes Fe1 C4 C5 70.0(3) . . . yes Fe1 C4 C9 129.9(4) . . . yes C3 C4 C5 108.2(5) . . . no C3 C4 C9 125.5(5) . . . no C5 C4 C9 126.0(5) . . . no Fe1 C5 C1 70.4(3) . . . yes Fe1 C5 C4 70.4(3) . . . yes Fe1 C5 C10 127.7(4) . . . yes C1 C5 C4 108.0(4) . . . no C1 C5 C10 125.9(5) . . . no C4 C5 C10 126.0(5) . . . no N1 C11 C12 179.8(7) . . . yes C1 C6 H6A 109.00 . . . no C1 C6 H6B 109.00 . . . no C1 C6 H6C 109.00 . . . no H6A C6 H6B 109.00 . . . no H6A C6 H6C 109.00 . . . no H6B C6 H6C 110.00 . . . no C2 C7 H7A 109.00 . . . no C2 C7 H7B 109.00 . . . no C2 C7 H7C 109.00 . . . no H7A C7 H7B 110.00 . . . no H7A C7 H7C 109.00 . . . no H7B C7 H7C 110.00 . . . no C3 C8 H8A 109.00 . . . no C3 C8 H8B 109.00 . . . no C3 C8 H8C 109.00 . . . no H8A C8 H8B 109.00 . . . no H8A C8 H8C 110.00 . . . no H8B C8 H8C 110.00 . . . no C4 C9 H9A 109.00 . . . no C4 C9 H9B 109.00 . . . no C4 C9 H9C 110.00 . . . no H9A C9 H9B 109.00 . . . no H9A C9 H9C 109.00 . . . no H9B C9 H9C 110.00 . . . no C5 C10 H10A 109.00 . . . no C5 C10 H10B 109.00 . . . no C5 C10 H10C 110.00 . . . no H10A C10 H10B 109.00 . . . no H10A C10 H10C 109.00 . . . no H10B C10 H10C 109.00 . . . no C11 C12 H12A 109.00 . . . no C11 C12 H12B 109.00 . . . no C11 C12 H12C 109.00 . . . no H12A C12 H12B 109.00 . . . no H12A C12 H12C 109.00 . . . no H12B C12 H12C 110.00 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag As5 As1 As2 As3 -9.65(4) . . . . no As5 As1 As2 Cu3 51.74(4) . . . . no As5 As1 As2 Fe1 -47.42(3) . . . . no As5 As1 As2 Cu3 154.35(6) . . . 3_577 no Cu1 As1 As2 As3 -74.08(4) . . . . no Cu1 As1 As2 Cu3 -12.69(4) . . . . no Cu1 As1 As2 Fe1 -111.86(4) . . . . no Cu1 As1 As2 Cu3 89.92(7) . . . 3_577 no Fe1 As1 As2 As3 37.77(4) . . . . no Fe1 As1 As2 Cu3 99.17(4) . . . . no Fe1 As1 As2 Cu3 -158.22(7) . . . 3_577 no As2 As1 As5 As4 11.60(4) . . . . no As2 As1 As5 Cu1 -93.24(4) . . . . no As2 As1 As5 Cu2 -50.80(4) . . . . no As2 As1 As5 Fe1 47.52(3) . . . . no Cu1 As1 As5 As4 104.84(4) . . . . no Cu1 As1 As5 Cu2 42.43(3) . . . . no Cu1 As1 As5 Fe1 140.75(4) . . . . no Fe1 As1 As5 As4 -35.91(3) . . . . no Fe1 As1 As5 Cu1 -140.75(4) . . . . no Fe1 As1 As5 Cu2 -98.32(4) . . . . no As2 As1 Cu1 As5 103.38(4) . . . . no As2 As1 Cu1 Cl1 96.52(9) . . . . no As2 As1 Cu1 Cl3 -31.57(5) . . . . no As2 As1 Cu1 N1 -139.17(14) . . . . no As5 As1 Cu1 Cl1 -6.86(9) . . . . no As5 As1 Cu1 Cl3 -134.95(5) . . . . no As5 As1 Cu1 N1 117.45(14) . . . . no Fe1 As1 Cu1 As5 38.17(4) . . . . no Fe1 As1 Cu1 Cl1 31.30(10) . . . . no Fe1 As1 Cu1 Cl3 -96.79(5) . . . . no Fe1 As1 Cu1 N1 155.61(14) . . . . no As2 As1 Fe1 As3 -34.54(3) . . . . no As2 As1 Fe1 As4 -93.42(4) . . . . no As2 As1 Fe1 As5 -127.68(4) . . . . no As2 As1 Fe1 C1 99.78(16) . . . . no As2 As1 Fe1 C2 73.2(2) . . . . no As2 As1 Fe1 C3 104.8(4) . . . . no As2 As1 Fe1 C4 159.5(2) . . . . no As2 As1 Fe1 C5 139.15(16) . . . . no As5 As1 Fe1 As2 127.68(4) . . . . no As5 As1 Fe1 As3 93.14(4) . . . . no As5 As1 Fe1 As4 34.26(4) . . . . no As5 As1 Fe1 C1 -132.54(16) . . . . no As5 As1 Fe1 C2 -159.1(2) . . . . no As5 As1 Fe1 C3 -127.5(4) . . . . no As5 As1 Fe1 C4 -72.9(2) . . . . no As5 As1 Fe1 C5 -93.17(16) . . . . no Cu1 As1 Fe1 As2 89.66(4) . . . . no Cu1 As1 Fe1 As3 55.12(5) . . . . no Cu1 As1 Fe1 As4 -3.76(5) . . . . no Cu1 As1 Fe1 As5 -38.02(4) . . . . no Cu1 As1 Fe1 C1 -170.56(16) . . . . no Cu1 As1 Fe1 C2 162.89(19) . . . . no Cu1 As1 Fe1 C3 -165.5(4) . . . . no Cu1 As1 Fe1 C4 -110.9(2) . . . . no Cu1 As1 Fe1 C5 -131.19(16) . . . . no As1 As2 As3 As4 4.04(4) . . . . no As1 As2 As3 Cu3 86.45(4) . . . . no As1 As2 As3 Fe1 -37.59(3) . . . . no Cu3 As2 As3 As4 -82.41(4) . . . . no Cu3 As2 As3 Fe1 -124.04(4) . . . . no Fe1 As2 As3 As4 41.63(3) . . . . no Fe1 As2 As3 Cu3 124.04(4) . . . . no Cu3 As2 As3 As4 -168.08(3) 3_577 . . . no Cu3 As2 As3 Cu3 -85.67(4) 3_577 . . . no Cu3 As2 As3 Fe1 150.29(4) 3_577 . . . no As1 As2 Cu3 As3 -108.53(4) . . . . no As1 As2 Cu3 Cl2 -82.74(10) . . . . no As1 As2 Cu3 Cl3 57.75(5) . . . . no As1 As2 Cu3 As2 151.36(3) . . . 3_577 no As3 As2 Cu3 Cl2 25.78(10) . . . . no As3 As2 Cu3 Cl3 166.28(5) . . . . no As3 As2 Cu3 As2 -100.11(3) . . . 3_577 no Fe1 As2 Cu3 As3 -47.51(3) . . . . no Fe1 As2 Cu3 Cl2 -21.73(11) . . . . no Fe1 As2 Cu3 Cl3 118.77(5) . . . . no Fe1 As2 Cu3 As2 -147.62(3) . . . 3_577 no Cu3 As2 Cu3 As3 100.11(3) 3_577 . . . no Cu3 As2 Cu3 Cl2 125.89(10) 3_577 . . . no Cu3 As2 Cu3 Cl3 -93.61(5) 3_577 . . . no Cu3 As2 Cu3 As2 0.02(9) 3_577 . . 3_577 no As1 As2 Fe1 As3 138.52(4) . . . . no As1 As2 Fe1 As4 100.22(4) . . . . no As1 As2 Fe1 As5 42.16(3) . . . . no As1 As2 Fe1 C1 -86.26(13) . . . . no As1 As2 Fe1 C2 -126.25(16) . . . . no As1 As2 Fe1 C3 -153.78(18) . . . . no As1 As2 Fe1 C5 -63.24(18) . . . . no As3 As2 Fe1 As1 -138.52(4) . . . . no As3 As2 Fe1 As4 -38.30(3) . . . . no As3 As2 Fe1 As5 -96.36(4) . . . . no As3 As2 Fe1 C1 135.22(14) . . . . no As3 As2 Fe1 C2 95.23(16) . . . . no As3 As2 Fe1 C3 67.70(18) . . . . no As3 As2 Fe1 C5 158.24(18) . . . . no Cu3 As2 Fe1 As1 -90.94(4) . . . . no Cu3 As2 Fe1 As3 47.59(3) . . . . no Cu3 As2 Fe1 As4 9.29(4) . . . . no Cu3 As2 Fe1 As5 -48.78(4) . . . . no Cu3 As2 Fe1 C1 -177.19(13) . . . . no Cu3 As2 Fe1 C2 142.81(16) . . . . no Cu3 As2 Fe1 C3 115.28(18) . . . . no Cu3 As2 Fe1 C5 -154.17(18) . . . . no Cu3 As2 Fe1 As1 161.12(6) 3_577 . . . no Cu3 As2 Fe1 As3 -60.36(6) 3_577 . . . no Cu3 As2 Fe1 As4 -98.66(6) 3_577 . . . no Cu3 As2 Fe1 As5 -156.72(5) 3_577 . . . no Cu3 As2 Fe1 C1 74.86(14) 3_577 . . . no Cu3 As2 Fe1 C2 34.86(17) 3_577 . . . no Cu3 As2 Fe1 C3 7.3(2) 3_577 . . . no Cu3 As2 Fe1 C5 97.88(19) 3_577 . . . no As1 As2 Cu3 As2 -104.02(7) . . 3_577 3_577 no As1 As2 Cu3 As3 -46.64(7) . . 3_577 3_577 no As1 As2 Cu3 Cl2 51.33(8) . . 3_577 3_577 no As1 As2 Cu3 Cl3 157.88(7) . . 3_577 3_577 no As3 As2 Cu3 As2 60.70(4) . . 3_577 3_577 no As3 As2 Cu3 As3 118.07(4) . . 3_577 3_577 no As3 As2 Cu3 Cl2 -143.95(5) . . 3_577 3_577 no As3 As2 Cu3 Cl3 -37.41(5) . . 3_577 3_577 no Cu3 As2 Cu3 As2 -0.02(8) . . 3_577 3_577 no Cu3 As2 Cu3 As3 57.38(4) . . 3_577 3_577 no Cu3 As2 Cu3 Cl2 155.35(5) . . 3_577 3_577 no Cu3 As2 Cu3 Cl3 -98.10(5) . . 3_577 3_577 no Fe1 As2 Cu3 As2 110.96(6) . . 3_577 3_577 no Fe1 As2 Cu3 As3 168.33(5) . . 3_577 3_577 no Fe1 As2 Cu3 Cl2 -93.69(7) . . 3_577 3_577 no Fe1 As2 Cu3 Cl3 12.86(7) . . 3_577 3_577 no As2 As3 As4 As5 3.25(4) . . . . no As2 As3 As4 Cu2 68.29(4) . . . . no As2 As3 As4 Fe1 -42.47(3) . . . . no As2 As3 As4 Cu2 172.77(4) . . . 3_677 no Cu3 As3 As4 As5 -57.07(4) . . . . no Cu3 As3 As4 Cu2 7.97(4) . . . . no Cu3 As3 As4 Fe1 -102.79(3) . . . . no Cu3 As3 As4 Cu2 112.44(4) . . . 3_677 no Fe1 As3 As4 As5 45.72(3) . . . . no Fe1 As3 As4 Cu2 110.76(4) . . . . no Fe1 As3 As4 Cu2 -144.76(5) . . . 3_677 no As2 As3 Cu3 Cl2 -167.61(5) . . . . no As2 As3 Cu3 Cl3 -30.94(11) . . . . no As2 As3 Cu3 As2 83.99(4) . . . 3_577 no As4 As3 Cu3 As2 109.24(3) . . . . no As4 As3 Cu3 Cl2 -58.37(5) . . . . no As4 As3 Cu3 Cl3 78.30(12) . . . . no As4 As3 Cu3 As2 -166.78(3) . . . 3_577 no Fe1 As3 Cu3 As2 48.74(4) . . . . no Fe1 As3 Cu3 Cl2 -118.87(5) . . . . no Fe1 As3 Cu3 Cl3 17.80(12) . . . . no Fe1 As3 Cu3 As2 132.73(4) . . . 3_577 no As2 As3 Fe1 As1 34.34(3) . . . . no As2 As3 Fe1 As4 133.54(3) . . . . no As2 As3 Fe1 As5 92.67(4) . . . . no As2 As3 Fe1 C1 -70.22(19) . . . . no As2 As3 Fe1 C2 -92.06(16) . . . . no As2 As3 Fe1 C3 -131.78(16) . . . . no As2 As3 Fe1 C4 -158.40(18) . . . . no As4 As3 Fe1 As1 -99.20(4) . . . . no As4 As3 Fe1 As2 -133.54(3) . . . . no As4 As3 Fe1 As5 -40.87(3) . . . . no As4 As3 Fe1 C1 156.24(19) . . . . no As4 As3 Fe1 C2 134.40(16) . . . . no As4 As3 Fe1 C3 94.68(16) . . . . no As4 As3 Fe1 C4 68.05(18) . . . . no Cu3 As3 Fe1 As1 -13.62(4) . . . . no Cu3 As3 Fe1 As2 -47.96(4) . . . . no Cu3 As3 Fe1 As4 85.59(4) . . . . no Cu3 As3 Fe1 As5 44.71(4) . . . . no Cu3 As3 Fe1 C1 -118.18(19) . . . . no Cu3 As3 Fe1 C2 -140.02(16) . . . . no Cu3 As3 Fe1 C3 -179.74(16) . . . . no Cu3 As3 Fe1 C4 153.64(18) . . . . no As3 As4 As5 As1 -9.21(4) . . . . no As3 As4 As5 Cu1 55.66(4) . . . . no As3 As4 As5 Cu2 91.61(4) . . . . no As3 As4 As5 Fe1 -45.18(3) . . . . no Cu2 As4 As5 As1 -100.82(4) . . . . no Cu2 As4 As5 Cu1 -35.94(4) . . . . no Cu2 As4 As5 Fe1 -136.79(4) . . . . no Fe1 As4 As5 As1 35.97(3) . . . . no Fe1 As4 As5 Cu1 100.84(4) . . . . no Fe1 As4 As5 Cu2 136.79(4) . . . . no Cu2 As4 As5 As1 177.96(3) 3_677 . . . no Cu2 As4 As5 Cu1 -117.16(4) 3_677 . . . no Cu2 As4 As5 Cu2 -81.22(4) 3_677 . . . no Cu2 As4 As5 Fe1 142.00(4) 3_677 . . . no As3 As4 Cu2 As5 -104.80(4) . . . . no As3 As4 Cu2 Cl1 -121.87(11) . . . . no As3 As4 Cu2 Cl2 42.38(5) . . . . no As3 As4 Cu2 As4 141.87(3) . . . 3_677 no As5 As4 Cu2 Cl1 -17.07(11) . . . . no As5 As4 Cu2 Cl2 147.18(5) . . . . no As5 As4 Cu2 As4 -113.33(3) . . . 3_677 no Fe1 As4 Cu2 As5 -41.38(4) . . . . no Fe1 As4 Cu2 Cl1 -58.44(12) . . . . no Fe1 As4 Cu2 Cl2 105.81(5) . . . . no Fe1 As4 Cu2 As4 -154.71(4) . . . 3_677 no Cu2 As4 Cu2 As5 113.33(3) 3_677 . . . no Cu2 As4 Cu2 Cl1 96.27(12) 3_677 . . . no Cu2 As4 Cu2 Cl2 -99.49(5) 3_677 . . . no Cu2 As4 Cu2 As4 0.00(5) 3_677 . . 3_677 no As3 As4 Fe1 As1 95.73(4) . . . . no As3 As4 Fe1 As2 38.07(3) . . . . no As3 As4 Fe1 As5 129.93(3) . . . . no As3 As4 Fe1 C1 -123.8(4) . . . . no As3 As4 Fe1 C2 -69.5(2) . . . . no As3 As4 Fe1 C3 -90.92(15) . . . . no As3 As4 Fe1 C4 -130.14(14) . . . . no As3 As4 Fe1 C5 -156.41(15) . . . . no As5 As4 Fe1 As1 -34.21(3) . . . . no As5 As4 Fe1 As2 -91.87(4) . . . . no As5 As4 Fe1 As3 -129.93(3) . . . . no As5 As4 Fe1 C1 106.2(4) . . . . no As5 As4 Fe1 C2 160.6(2) . . . . no As5 As4 Fe1 C3 139.15(15) . . . . no As5 As4 Fe1 C4 99.93(14) . . . . no As5 As4 Fe1 C5 73.65(15) . . . . no Cu2 As4 Fe1 As1 7.38(5) . . . . no Cu2 As4 Fe1 As2 -50.28(4) . . . . no Cu2 As4 Fe1 As3 -88.34(4) . . . . no Cu2 As4 Fe1 As5 41.59(4) . . . . no Cu2 As4 Fe1 C1 147.8(4) . . . . no Cu2 As4 Fe1 C2 -157.8(2) . . . . no Cu2 As4 Fe1 C3 -179.26(15) . . . . no Cu2 As4 Fe1 C4 141.52(14) . . . . no Cu2 As4 Fe1 C5 115.25(15) . . . . no Cu2 As4 Fe1 As1 -124.31(5) 3_677 . . . no Cu2 As4 Fe1 As2 178.03(5) 3_677 . . . no Cu2 As4 Fe1 As3 139.97(5) 3_677 . . . no Cu2 As4 Fe1 As5 -90.10(5) 3_677 . . . no Cu2 As4 Fe1 C1 16.1(4) 3_677 . . . no Cu2 As4 Fe1 C2 70.5(2) 3_677 . . . no Cu2 As4 Fe1 C3 49.05(16) 3_677 . . . no Cu2 As4 Fe1 C4 9.83(15) 3_677 . . . no Cu2 As4 Fe1 C5 -16.44(16) 3_677 . . . no As3 As4 Cu2 As4 -106.82(4) . . 3_677 3_677 no As3 As4 Cu2 As5 -52.31(5) . . 3_677 3_677 no As3 As4 Cu2 Cl1 45.55(6) . . 3_677 3_677 no As3 As4 Cu2 Cl2 156.65(5) . . 3_677 3_677 no As5 As4 Cu2 As4 62.39(4) . . 3_677 3_677 no As5 As4 Cu2 As5 116.89(4) . . 3_677 3_677 no As5 As4 Cu2 Cl1 -145.25(5) . . 3_677 3_677 no As5 As4 Cu2 Cl2 -34.15(5) . . 3_677 3_677 no Cu2 As4 Cu2 As4 0.00(4) . . 3_677 3_677 no Cu2 As4 Cu2 As5 54.51(4) . . 3_677 3_677 no Cu2 As4 Cu2 Cl1 152.36(5) . . 3_677 3_677 no Cu2 As4 Cu2 Cl2 -96.54(5) . . 3_677 3_677 no Fe1 As4 Cu2 As4 136.32(5) . . 3_677 3_677 no Fe1 As4 Cu2 As5 -169.18(5) . . 3_677 3_677 no Fe1 As4 Cu2 Cl1 -71.32(7) . . 3_677 3_677 no Fe1 As4 Cu2 Cl2 39.79(7) . . 3_677 3_677 no As1 As5 Cu1 Cl1 176.48(5) . . . . no As1 As5 Cu1 Cl3 71.47(6) . . . . no As1 As5 Cu1 N1 -77.85(15) . . . . no As4 As5 Cu1 As1 -99.33(4) . . . . no As4 As5 Cu1 Cl1 77.15(5) . . . . no As4 As5 Cu1 Cl3 -27.86(7) . . . . no As4 As5 Cu1 N1 -177.18(15) . . . . no Cu2 As5 Cu1 As1 -133.82(4) . . . . no Cu2 As5 Cu1 Cl1 42.66(4) . . . . no Cu2 As5 Cu1 Cl3 -62.35(6) . . . . no Cu2 As5 Cu1 N1 148.33(15) . . . . no Fe1 As5 Cu1 As1 -35.40(4) . . . . no Fe1 As5 Cu1 Cl1 141.08(5) . . . . no Fe1 As5 Cu1 Cl3 36.07(7) . . . . no Fe1 As5 Cu1 N1 -113.26(15) . . . . no As1 As5 Cu2 As4 100.51(4) . . . . no As1 As5 Cu2 Cl1 -87.38(5) . . . . no As1 As5 Cu2 Cl2 43.56(8) . . . . no As1 As5 Cu2 As4 175.54(3) . . . 3_677 no As4 As5 Cu2 Cl1 172.11(6) . . . . no As4 As5 Cu2 Cl2 -56.95(7) . . . . no As4 As5 Cu2 As4 75.03(3) . . . 3_677 no Cu1 As5 Cu2 As4 142.01(4) . . . . no Cu1 As5 Cu2 Cl1 -45.87(5) . . . . no Cu1 As5 Cu2 Cl2 85.06(8) . . . . no Cu1 As5 Cu2 As4 -142.96(4) . . . 3_677 no Fe1 As5 Cu2 As4 37.87(4) . . . . no Fe1 As5 Cu2 Cl1 -150.02(5) . . . . no Fe1 As5 Cu2 Cl2 -19.08(8) . . . . no Fe1 As5 Cu2 As4 112.89(4) . . . 3_677 no As1 As5 Fe1 As2 -41.58(3) . . . . no As1 As5 Fe1 As3 -98.90(4) . . . . no As1 As5 Fe1 As4 -139.65(4) . . . . no As1 As5 Fe1 C1 65.52(19) . . . . no As1 As5 Fe1 C3 156.2(2) . . . . no As1 As5 Fe1 C4 133.33(15) . . . . no As1 As5 Fe1 C5 93.52(15) . . . . no As4 As5 Fe1 As1 139.65(4) . . . . no As4 As5 Fe1 As2 98.07(4) . . . . no As4 As5 Fe1 As3 40.75(3) . . . . no As4 As5 Fe1 C1 -154.83(19) . . . . no As4 As5 Fe1 C3 -64.1(2) . . . . no As4 As5 Fe1 C4 -87.02(15) . . . . no As4 As5 Fe1 C5 -126.84(15) . . . . no Cu1 As5 Fe1 As1 35.87(4) . . . . no Cu1 As5 Fe1 As2 -5.70(4) . . . . no Cu1 As5 Fe1 As3 -63.02(4) . . . . no Cu1 As5 Fe1 As4 -103.78(4) . . . . no Cu1 As5 Fe1 C1 101.40(19) . . . . no Cu1 As5 Fe1 C3 -167.9(2) . . . . no Cu1 As5 Fe1 C4 169.21(15) . . . . no Cu1 As5 Fe1 C5 129.39(15) . . . . no Cu2 As5 Fe1 As1 102.01(4) . . . . no Cu2 As5 Fe1 As2 60.43(4) . . . . no Cu2 As5 Fe1 As3 3.11(4) . . . . no Cu2 As5 Fe1 As4 -37.64(4) . . . . no Cu2 As5 Fe1 C1 167.53(19) . . . . no Cu2 As5 Fe1 C3 -101.8(2) . . . . no Cu2 As5 Fe1 C4 -124.66(15) . . . . no Cu2 As5 Fe1 C5 -164.48(15) . . . . no As1 Cu1 Cl1 Cu2 -40.67(10) . . . . no As5 Cu1 Cl1 Cu2 -46.39(4) . . . . no Cl3 Cu1 Cl1 Cu2 87.72(5) . . . . no N1 Cu1 Cl1 Cu2 -163.00(14) . . . . no N1 Cu1 Cl3 Cu3 160.92(14) . . . . no Cl1 Cu1 Cl3 Cu3 -92.66(5) . . . . no As1 Cu1 Cl3 Cu3 63.20(5) . . . . no As5 Cu1 Cl3 Cu3 9.71(8) . . . . no As5 Cu2 Cl1 Cu1 46.72(4) . . . . no Cl2 Cu2 Cl1 Cu1 -102.24(6) . . . . no As4 Cu2 Cl1 Cu1 155.65(4) 3_677 . . . no As4 Cu2 Cl2 Cu3 -73.48(4) . . . . no As4 Cu2 Cl1 Cu1 61.10(12) . . . . no As5 Cu2 Cl2 Cu3 -28.17(8) . . . . no Cl1 Cu2 Cl2 Cu3 98.81(6) . . . . no As4 Cu2 Cl2 Cu3 -162.42(4) 3_677 . . . no As3 Cu3 Cl2 Cu2 81.60(4) . . . . no Cl3 Cu3 Cl2 Cu2 -79.50(6) . . . . no As2 Cu3 Cl2 Cu2 -178.18(4) 3_577 . . . no As2 Cu3 Cl2 Cu2 59.90(10) . . . . no As2 Cu3 Cl3 Cu1 -73.84(5) . . . . no As3 Cu3 Cl3 Cu1 -47.74(13) . . . . no Cl2 Cu3 Cl3 Cu1 87.32(6) . . . . no As2 Cu3 Cl3 Cu1 -163.65(4) 3_577 . . . no As1 Fe1 C1 C2 -144.2(3) . . . . no As2 Fe1 C1 C2 -88.0(3) . . . . no As3 Fe1 C1 C2 -35.2(4) . . . . no As4 Fe1 C1 C2 74.0(5) . . . . no As5 Fe1 C1 C2 165.8(3) . . . . no C3 Fe1 C1 C2 37.9(3) . . . . no C4 Fe1 C1 C2 80.8(3) . . . . no C5 Fe1 C1 C2 118.6(4) . . . . no As1 Fe1 C1 C5 97.2(3) . . . . no As2 Fe1 C1 C5 153.4(2) . . . . no As3 Fe1 C1 C5 -153.8(2) . . . . no As4 Fe1 C1 C5 -44.6(5) . . . . no As5 Fe1 C1 C5 47.2(3) . . . . no C2 Fe1 C1 C5 -118.6(4) . . . . no C3 Fe1 C1 C5 -80.7(3) . . . . no C4 Fe1 C1 C5 -37.8(3) . . . . no As1 Fe1 C1 C6 -23.6(5) . . . . no As2 Fe1 C1 C6 32.5(5) . . . . no As3 Fe1 C1 C6 85.3(5) . . . . no As4 Fe1 C1 C6 -165.5(4) . . . . no As5 Fe1 C1 C6 -73.6(6) . . . . no C2 Fe1 C1 C6 120.5(7) . . . . no C3 Fe1 C1 C6 158.4(6) . . . . no C4 Fe1 C1 C6 -158.6(6) . . . . no C5 Fe1 C1 C6 -120.9(6) . . . . no C1 Fe1 C5 C10 120.8(6) . . . . no C2 Fe1 C5 C10 158.6(6) . . . . no C3 Fe1 C5 C10 -158.0(6) . . . . no C4 Fe1 C5 C10 -120.8(7) . . . . no C1 Fe1 C3 C8 -159.4(6) . . . . no C2 Fe1 C3 C8 -121.4(7) . . . . no C4 Fe1 C3 C8 119.8(7) . . . . no C5 Fe1 C3 C8 157.4(6) . . . . no As1 Fe1 C2 C3 162.4(2) . . . . no As2 Fe1 C2 C3 -144.4(3) . . . . no As3 Fe1 C2 C3 -87.3(3) . . . . no As4 Fe1 C2 C3 -34.8(4) . . . . no C1 Fe1 C2 C3 118.2(5) . . . . no C4 Fe1 C2 C3 37.3(3) . . . . no C5 Fe1 C2 C3 80.7(3) . . . . no As1 Fe1 C3 C2 -43.5(6) . . . . no As1 Fe1 C2 C1 44.3(4) . . . . no As2 Fe1 C2 C1 97.5(3) . . . . no As3 Fe1 C2 C1 154.6(3) . . . . no As4 Fe1 C2 C1 -152.9(3) . . . . no C3 Fe1 C2 C1 -118.2(5) . . . . no C4 Fe1 C2 C1 -80.9(3) . . . . no C5 Fe1 C2 C1 -37.5(3) . . . . no C5 Fe1 C4 C9 120.8(6) . . . . no As1 Fe1 C3 C4 75.3(5) . . . . no As2 Fe1 C3 C4 164.9(3) . . . . no As3 Fe1 C3 C4 -144.3(3) . . . . no As4 Fe1 C3 C4 -86.9(3) . . . . no As5 Fe1 C3 C4 -37.3(4) . . . . no C1 Fe1 C3 C4 80.8(3) . . . . no As1 Fe1 C2 C7 -75.7(6) . . . . no As2 Fe1 C2 C7 -22.5(5) . . . . no As3 Fe1 C2 C7 34.6(5) . . . . no As4 Fe1 C2 C7 87.1(5) . . . . no C1 Fe1 C2 C7 -120.0(7) . . . . no C3 Fe1 C2 C7 121.9(7) . . . . no C4 Fe1 C2 C7 159.2(6) . . . . no C5 Fe1 C2 C7 -157.5(6) . . . . no C5 Fe1 C3 C2 -81.2(3) . . . . no C2 Fe1 C4 C3 -37.7(3) . . . . no C5 Fe1 C4 C3 -118.9(4) . . . . no As1 Fe1 C4 C5 -32.8(4) . . . . no As3 Fe1 C4 C5 163.9(2) . . . . no As4 Fe1 C4 C5 -144.8(3) . . . . no As5 Fe1 C4 C5 -87.5(3) . . . . no C2 Fe1 C3 C4 118.8(4) . . . . no C5 Fe1 C3 C4 37.5(3) . . . . no As2 Fe1 C3 C2 46.1(4) . . . . no As3 Fe1 C3 C2 96.9(3) . . . . no As4 Fe1 C3 C2 154.3(3) . . . . no As5 Fe1 C3 C2 -156.0(3) . . . . no C1 Fe1 C3 C2 -38.0(3) . . . . no C4 Fe1 C3 C2 -118.8(4) . . . . no C3 Fe1 C4 C9 -120.3(6) . . . . no C3 Fe1 C5 C1 81.2(3) . . . . no C4 Fe1 C5 C1 118.4(4) . . . . no As1 Fe1 C5 C4 155.9(3) . . . . no As2 Fe1 C5 C4 -155.8(2) . . . . no As4 Fe1 C5 C4 43.9(3) . . . . no As5 Fe1 C5 C4 98.3(3) . . . . no C1 Fe1 C4 C5 37.6(3) . . . . no C2 Fe1 C4 C5 81.3(3) . . . . no As1 Fe1 C3 C8 -164.9(4) . . . . no As2 Fe1 C3 C8 -75.3(6) . . . . no As3 Fe1 C3 C8 -24.5(6) . . . . no As4 Fe1 C3 C8 32.9(6) . . . . no As5 Fe1 C3 C8 82.5(6) . . . . no C2 Fe1 C4 C9 -158.0(6) . . . . no C1 Fe1 C4 C3 -81.3(3) . . . . no C2 Fe1 C5 C4 -80.6(3) . . . . no C3 Fe1 C4 C5 118.9(4) . . . . no As1 Fe1 C5 C1 -85.7(3) . . . . no As1 Fe1 C4 C3 -151.7(3) . . . . no As3 Fe1 C4 C3 45.0(4) . . . . no As4 Fe1 C4 C3 96.3(3) . . . . no C1 Fe1 C5 C4 -118.4(4) . . . . no C2 Fe1 C5 C1 37.8(3) . . . . no As5 Fe1 C5 C1 -143.3(2) . . . . no C3 Fe1 C5 C4 -37.2(3) . . . . no As1 Fe1 C4 C9 88.0(5) . . . . no As3 Fe1 C4 C9 -75.4(5) . . . . no As4 Fe1 C4 C9 -24.1(5) . . . . no As5 Fe1 C4 C3 153.6(3) . . . . no C1 Fe1 C4 C9 158.4(5) . . . . no As5 Fe1 C5 C10 -22.6(5) . . . . no As2 Fe1 C5 C10 83.4(6) . . . . no As5 Fe1 C4 C9 33.3(5) . . . . no As1 Fe1 C5 C10 35.1(5) . . . . no As4 Fe1 C5 C10 -76.9(5) . . . . no As4 Fe1 C5 C1 162.3(2) . . . . no As2 Fe1 C5 C1 -37.4(3) . . . . no C2 C1 C5 C10 176.8(5) . . . . no C2 C1 C5 C4 0.3(5) . . . . no C5 C1 C2 C3 -0.2(5) . . . . no C2 C1 C5 Fe1 -60.3(3) . . . . no C6 C1 C5 C4 -173.9(5) . . . . no C6 C1 C2 Fe1 -125.5(5) . . . . no C6 C1 C5 Fe1 125.6(5) . . . . no C6 C1 C2 C7 -1.2(8) . . . . no C6 C1 C2 C3 174.1(5) . . . . no Fe1 C1 C2 C7 124.3(5) . . . . no C5 C1 C2 Fe1 60.3(3) . . . . no C6 C1 C5 C10 2.6(8) . . . . no C5 C1 C2 C7 -175.5(5) . . . . no Fe1 C1 C5 C10 -122.9(5) . . . . no Fe1 C1 C5 C4 60.6(3) . . . . no Fe1 C1 C2 C3 -60.4(3) . . . . no C7 C2 C3 Fe1 -124.4(6) . . . . no C1 C2 C3 C8 -175.3(5) . . . . no C7 C2 C3 C4 175.1(5) . . . . no C1 C2 C3 C4 -0.1(5) . . . . no C7 C2 C3 C8 0.0(8) . . . . no Fe1 C2 C3 C4 -60.5(3) . . . . no C1 C2 C3 Fe1 60.4(3) . . . . no Fe1 C2 C3 C8 124.4(5) . . . . no C2 C3 C4 Fe1 60.3(3) . . . . no Fe1 C3 C4 C9 125.6(5) . . . . no C8 C3 C4 C9 1.1(8) . . . . no C2 C3 C4 C5 0.3(5) . . . . no C2 C3 C4 C9 -174.1(5) . . . . no C8 C3 C4 Fe1 -124.4(5) . . . . no C8 C3 C4 C5 175.5(5) . . . . no Fe1 C3 C4 C5 -60.0(3) . . . . no Fe1 C4 C5 C1 -60.6(3) . . . . no Fe1 C4 C5 C10 122.9(5) . . . . no C3 C4 C5 Fe1 60.2(3) . . . . no C3 C4 C5 C1 -0.4(5) . . . . no C3 C4 C5 C10 -176.9(5) . . . . no C9 C4 C5 Fe1 -125.4(5) . . . . no C9 C4 C5 C1 174.0(5) . . . . no C9 C4 C5 C10 -2.5(8) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag As1 C6 3.489(7) . . no As1 C10 3.665(6) . . no As2 C7 3.637(7) . . no As3 C8 3.568(7) . . no As3 C10 3.592(6) . 1_556 no As4 C9 3.524(7) . . no As4 Cl1 3.7837(18) . 3_677 no As4 C8 3.685(7) . . no As5 C10 3.615(6) . . no As1 H10B 3.1700 . . no As1 H6A 3.0700 . . no As2 H7B 3.2100 . . no As3 H10B 2.9800 . 1_556 no As3 H8A 3.2400 . . no As4 H9B 3.1400 . . no As4 H8B 3.1500 . . no As5 H10A 3.2000 . . no As5 H10A 2.9100 . 3_676 no Fe1 H10A 3.4200 . . no Fe1 H10B 3.4100 . . no Cl1 As5 3.5998(17) . . no Cl1 Cl3 3.654(2) . . no Cl1 N1 3.475(5) . . no Cl1 As4 3.7837(18) . 3_677 no Cl1 C12 3.474(5) . 4_575 no Cl2 C11 3.305(5) . 1_556 no Cl2 C12 3.444(5) . 1_556 no Cl2 Cl3 3.648(2) . . no Cl2 As3 3.5280(17) . . no Cl2 As4 3.5832(17) . . no Cl2 C9 3.559(7) . 3_677 no Cl3 As3 3.7469(18) . 3_577 no Cl3 Cl1 3.654(2) . . no Cl3 C6 3.558(7) . 3_576 no Cl3 As1 3.7838(17) . . no Cl3 Cl2 3.648(2) . . no Cl3 As2 3.6074(18) . . no Cl1 H10C 3.1100 . 3_676 no Cl1 H8B 3.0400 . 3_677 no Cl1 H12B 2.8200 . 4_575 no Cl2 H12A 2.8600 . 1_556 no Cl2 H10B 3.0100 . 1_556 no Cl2 H9C 3.0500 . 3_677 no Cl3 H12A 2.9300 . 1_556 no Cl3 H6C 3.0500 . 3_576 no Cl3 H7C 3.0600 . 3_577 no Cl3 H12C 2.9000 . 4_575 no N1 As1 3.355(4) . . no N1 Cl1 3.475(5) . . no N1 C12 3.252(7) . 4_575 no N1 H12C 2.7900 . 4_575 no C1 As1 3.303(4) . . no C1 As2 3.549(5) . . no C1 C3 2.310(7) . . no C1 C4 2.306(8) . . no C1 C7 2.597(9) . . no C1 C10 2.585(8) . . no C2 As2 3.460(5) . . no C2 As3 3.475(5) . . no C2 C4 2.305(8) . . no C2 C5 2.310(8) . . no C2 C6 2.606(8) . . no C2 C8 2.627(9) . . no C3 As3 3.382(5) . . no C3 As4 3.411(5) . . no C3 C1 2.310(7) . . no C3 C5 2.303(7) . . no C3 C7 2.610(9) . . no C3 C9 2.595(9) . . no C4 As4 3.323(5) . . no C4 As5 3.580(4) . . no C4 C1 2.306(8) . . no C4 C2 2.305(8) . . no C4 C8 2.598(8) . . no C4 C10 2.590(7) . . no C4 C8 3.536(8) . 4_564 no C5 C8 3.519(8) . 4_564 no C5 As1 3.413(5) . . no C5 As5 3.475(5) . . no C5 C2 2.310(8) . . no C5 C3 2.303(7) . . no C5 C6 2.599(9) . . no C5 C9 2.612(9) . . no C6 Cl3 3.558(7) . 3_576 no C7 C12 3.443(9) . 3_576 no C8 C5 3.519(8) . 4_565 no C8 C4 3.536(8) . 4_565 no C9 C11 3.340(9) . 3_676 no C9 C12 3.573(9) . 3_676 no C9 Cl2 3.559(7) . 3_677 no C10 As5 3.615(6) . . no C10 As3 3.592(6) . 1_554 no C10 As1 3.665(6) . . no C11 Cl2 3.305(5) . 1_554 no C11 C9 3.340(9) . 3_676 no C12 Cl2 3.444(5) . 1_554 no C12 C9 3.573(9) . 3_676 no C12 N1 3.252(7) . 4_574 no C12 C7 3.443(9) . 3_576 no C12 Cl1 3.474(5) . 4_574 no C4 H8C 3.0300 . 4_564 no C5 H8C 2.8000 . 4_564 no C6 H7B 2.8700 . . no C6 H10B 2.8800 . . no C7 H12C 3.0400 . 3_576 no C7 H6B 2.8700 . . no C7 H8A 2.8800 . . no C8 H9B 2.8300 . . no C8 H7C 2.9200 . . no C9 H10A 2.8700 . . no C9 H8B 2.9300 . . no C9 H12B 3.0100 . 3_676 no C10 H8C 3.0900 . 4_564 no C10 H6A 2.8700 . . no C10 H9C 2.9000 . . no C11 H9A 2.9400 . 3_676 no C11 H7B 2.9800 . 3_576 no C12 H7B 2.8700 . 3_576 no H6A As1 3.0700 . . no H6A C10 2.8700 . . no H6A H10B 2.3100 . . no H6B C7 2.8700 . . no H6B H7B 2.2900 . . no H6C Cl3 3.0500 . 3_576 no H6C H7A 2.5600 . 4_564 no H7A H6C 2.5600 . 4_565 no H7B As2 3.2100 . . no H7B C6 2.8700 . . no H7B H6B 2.2900 . . no H7B C11 2.9800 . 3_576 no H7B C12 2.8700 . 3_576 no H7B H12A 2.5400 . 3_576 no H7C C8 2.9200 . . no H7C H8A 2.3200 . . no H7C Cl3 3.0600 . 3_577 no H8A As3 3.2400 . . no H8A C7 2.8800 . . no H8A H7C 2.3200 . . no H8B As4 3.1500 . . no H8B C9 2.9300 . . no H8B H9B 2.3200 . . no H8B Cl1 3.0400 . 3_677 no H8C C4 3.0300 . 4_565 no H8C C5 2.8000 . 4_565 no H8C C10 3.0900 . 4_565 no H8C H10C 2.5100 . 4_565 no H9A C11 2.9400 . 3_676 no H9B As4 3.1400 . . no H9B C8 2.8300 . . no H9B H8B 2.3200 . . no H9C C10 2.9000 . . no H9C H10A 2.3200 . . no H9C Cl2 3.0500 . 3_677 no H10A As5 3.2000 . . no H10A Fe1 3.4200 . . no H10A C9 2.8700 . . no H10A H9C 2.3200 . . no H10A As5 2.9100 . 3_676 no H10B As1 3.1700 . . no H10B As3 2.9800 . 1_554 no H10B Fe1 3.4100 . . no H10B Cl2 3.0100 . 1_554 no H10B C6 2.8800 . . no H10B H6A 2.3100 . . no H10C Cl1 3.1100 . 3_676 no H10C H8C 2.5100 . 4_564 no H12A Cl2 2.8600 . 1_554 no H12A Cl3 2.9300 . 1_554 no H12A H7B 2.5400 . 3_576 no H12B C9 3.0100 . 3_676 no H12B Cl1 2.8200 . 4_574 no H12C C7 3.0400 . 3_576 no H12C Cl3 2.9000 . 4_574 no H12C N1 2.7900 . 4_574 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C12 H12B Cl1 0.9800 2.8200 3.474(5) 125.00 4_574 yes #===END # Attachment 'hfk3.cif.txt' # CIF-file generated for Scheer/Krauss hfk40_2 R = 0.04 #============================================================================== data_hfk40_2 _database_code_depnum_ccdc_archive 'CCDC 772394' #TrackingRef 'hfk3.cif.txt' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H18 As5 Br3 Cu3 Fe N' _chemical_formula_structural ? _chemical_formula_sum 'C12 H18 As5 Br3 Cu3 Fe N' _chemical_formula_iupac ? _chemical_formula_weight 1037.07 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As -0.9300 1.0051 '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' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 11.8229(4) _cell_length_b 21.7908(8) _cell_length_c 8.6497(2) _cell_angle_alpha 90 _cell_angle_beta 90.118(2) _cell_angle_gamma 90 _cell_volume 2228.42(12) _cell_formula_units_Z 4 _cell_measurement_temperature 123.0(1) _cell_measurement_reflns_used 10271 _cell_measurement_theta_min 2.0235 _cell_measurement_theta_max 66.5069 _cell_special_details ; ; _exptl_crystal_description plate _exptl_crystal_colour 'red brown' _exptl_crystal_size_max 0.113 _exptl_crystal_size_mid 0.072 _exptl_crystal_size_min 0.011 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.091 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1920 _exptl_absorpt_coefficient_mu 22.890 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_T_min 0.202 _exptl_absorpt_correction_T_max 0.777 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET) (compiled Jun 18 2008,17:52:12) Analytical absorption correction using crystal faces, implemented in SCALE3 ABSPACK scaling algorithm. ; #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 123.0(1) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Oxford Diffraction Gemini Ultra' _diffrn_measurement_method omega-scan _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega 33.00 86.00 1.0000 3.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 11.6137 45.0000 0.0000 0.0000 0.0000 53 #__ type_ start__ end____ width___ exp.time_ 2 omega 10.00 22.00 1.0000 3.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -11.6137 45.0000 300.0000 0.0000 0.0000 12 #__ type_ start__ end____ width___ exp.time_ 3 omega -53.00 16.00 1.0000 3.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -11.6137 -45.0000 120.0000 0.0000 0.0000 69 #__ type_ start__ end____ width___ exp.time_ 4 omega -13.00 45.00 1.0000 3.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 11.6137 -77.0000 60.0000 0.0000 0.0000 58 #__ type_ start__ end____ width___ exp.time_ 5 omega 11.00 61.00 1.0000 3.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -11.6137 45.0000 240.0000 0.0000 0.0000 50 #__ type_ start__ end____ width___ exp.time_ 6 omega -169.00 -110.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -90.0000 -77.0000 240.0000 0.0000 0.0000 59 #__ type_ start__ end____ width___ exp.time_ 7 omega -118.00 -64.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -90.0000 45.0000 270.0000 0.0000 0.0000 54 #__ type_ start__ end____ width___ exp.time_ 8 omega -118.00 -64.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -90.0000 45.0000 210.0000 0.0000 0.0000 54 #__ type_ start__ end____ width___ exp.time_ 9 omega -116.00 -62.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -90.0000 111.0000 193.0000 0.0000 0.0000 54 #__ type_ start__ end____ width___ exp.time_ 10 omega -119.00 -64.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -90.0000 119.0000 5.0000 0.0000 0.0000 55 #__ type_ start__ end____ width___ exp.time_ 11 omega -118.00 -64.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -90.0000 45.0000 330.0000 0.0000 0.0000 54 #__ type_ start__ end____ width___ exp.time_ 12 omega -165.00 -111.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -90.0000 -45.0000 270.0000 0.0000 0.0000 54 #__ type_ start__ end____ width___ exp.time_ 13 omega -165.00 -111.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -90.0000 -45.0000 120.0000 0.0000 0.0000 54 #__ type_ start__ end____ width___ exp.time_ 14 omega -115.00 -62.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -90.0000 -45.0000 300.0000 0.0000 0.0000 53 #__ type_ start__ end____ width___ exp.time_ 15 omega -64.00 -15.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -90.0000 108.0000 260.0000 0.0000 0.0000 49 #__ type_ start__ end____ width___ exp.time_ 16 omega 8.00 64.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 93.5000 0.0000 90.0000 0.0000 0.0000 56 #__ type_ start__ end____ width___ exp.time_ 17 omega 69.00 125.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 93.5000 -77.0000 240.0000 0.0000 0.0000 56 #__ type_ start__ end____ width___ exp.time_ 18 omega 83.00 110.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 93.5000 45.0000 270.0000 0.0000 0.0000 27 #__ type_ start__ end____ width___ exp.time_ 19 omega 79.00 108.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 93.5000 45.0000 180.0000 0.0000 0.0000 29 #__ type_ start__ end____ width___ exp.time_ 20 omega 16.00 125.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 93.5000 -77.0000 60.0000 0.0000 0.0000 109 #__ type_ start__ end____ width___ exp.time_ 21 omega 78.00 119.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 93.5000 45.0000 120.0000 0.0000 0.0000 41 #__ type_ start__ end____ width___ exp.time_ 22 omega 18.00 73.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 93.5000 -77.0000 0.0000 0.0000 0.0000 55 #__ type_ start__ end____ width___ exp.time_ 23 omega 125.00 175.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 93.5000 0.0000 30.0000 0.0000 0.0000 50 #__ type_ start__ end____ width___ exp.time_ 24 omega 74.00 123.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 93.5000 -77.0000 150.0000 0.0000 0.0000 49 #__ type_ start__ end____ width___ exp.time_ 25 omega 115.00 141.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 93.5000 45.0000 90.0000 0.0000 0.0000 26 ; _diffrn_detector_area_resol_mean 10.5431 # number of measured reflections (redundant set) _diffrn_reflns_number 15185 _diffrn_reflns_av_R_equivalents 0.0816 _diffrn_reflns_av_sigmaI/netI 0.0509 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.74 _diffrn_reflns_theta_max 65.08 _diffrn_reflns_theta_full 65.08 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 3774 # number of observed reflections (> n sig(I)) _reflns_number_gt 3269 _reflns_threshold_expression >2\s(i) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET) (compiled Jun 18 2008,17:52:12) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET) (compiled Jun 18 2008,17:52:12) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET) (compiled Jun 18 2008,17:52:12) ; _computing_structure_solution 'SIR-97 (Altomare, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those 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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+2.2065P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 3774 _refine_ls_number_parameters 232 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0472 _refine_ls_R_factor_gt 0.0381 _refine_ls_wR_factor_ref 0.0889 _refine_ls_wR_factor_gt 0.0839 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.092 _refine_diff_density_min -1.102 _refine_diff_density_rms 0.225 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Br1 Br Uani 0.21012(5) 0.06005(3) 0.28933(7) 1.000 0.0193(2) . . Br2 Br Uani 0.40640(5) 0.13434(3) 0.59185(7) 1.000 0.0176(2) . . Br3 Br Uani 0.08460(5) 0.16233(3) 0.63062(7) 1.000 0.0213(2) . . As1 As Uani 0.11503(5) -0.05231(3) 0.58041(7) 1.000 0.0161(2) . . As2 As Uani 0.30329(5) -0.07403(3) 0.50054(7) 1.000 0.0168(2) . . As3 As Uani 0.42909(5) -0.03073(3) 0.68732(7) 1.000 0.0161(2) . . As4 As Uani 0.32155(5) 0.01119(3) 0.89228(7) 1.000 0.0156(2) . . As5 As Uani 0.12679(5) 0.00955(3) 0.81085(7) 1.000 0.0158(2) . . Cu1 Cu Uani 0.11837(8) 0.05955(4) 0.54437(10) 1.000 0.0211(3) . . Cu2 Cu Uani 0.35345(8) 0.03625(4) 0.48127(10) 1.000 0.0205(3) . . Cu3 Cu Uani 0.24391(7) 0.10801(4) 0.76998(10) 1.000 0.0183(3) . . Fe1 Fe Uani 0.25151(7) -0.08577(4) 0.77931(10) 1.000 0.0124(3) . . N1 N Uani 0.2644(4) 0.1614(2) 0.9598(6) 1.000 0.0197(16) . . C1 C Uani 0.1419(5) -0.1541(3) 0.8663(7) 1.000 0.0180(17) . . C2 C Uani 0.2176(5) -0.1806(3) 0.7618(7) 1.000 0.0197(17) . . C3 C Uani 0.3299(5) -0.1716(3) 0.8176(7) 1.000 0.0223(17) . . C4 C Uani 0.3209(5) -0.1379(3) 0.9602(7) 1.000 0.0200(17) . . C5 C Uani 0.2052(5) -0.1275(3) 0.9897(7) 1.000 0.0163(17) . . C6 C Uani 0.0139(6) -0.1579(3) 0.8622(9) 1.000 0.036(2) . . C7 C Uani 0.1857(7) -0.2173(3) 0.6210(8) 1.000 0.037(2) . . C8 C Uani 0.4374(7) -0.1955(4) 0.7511(10) 1.000 0.040(3) . . C9 C Uani 0.4181(6) -0.1236(4) 1.0641(9) 1.000 0.037(2) . . C10 C Uani 0.1574(6) -0.0981(3) 1.1295(8) 1.000 0.0293(19) . . C11 C Uani 0.2669(4) 0.1852(3) 1.0775(7) 1.000 0.0163(17) . . C12 C Uani 0.2702(5) 0.2153(3) 1.2272(7) 1.000 0.0183(17) . . H6A H Uiso -0.01210 -0.15820 0.75450 1.000 0.0540 calc R H6B H Uiso -0.01820 -0.12240 0.91590 1.000 0.0540 calc R H6C H Uiso -0.01080 -0.19570 0.91350 1.000 0.0540 calc R H7A H Uiso 0.16830 -0.25960 0.65150 1.000 0.0550 calc R H7B H Uiso 0.24890 -0.21730 0.54780 1.000 0.0550 calc R H7C H Uiso 0.11910 -0.19890 0.57180 1.000 0.0550 calc R H8A H Uiso 0.45500 -0.23540 0.79730 1.000 0.0600 calc R H8B H Uiso 0.49890 -0.16660 0.77340 1.000 0.0600 calc R H8C H Uiso 0.42900 -0.20010 0.63900 1.000 0.0600 calc R H9A H Uiso 0.39970 -0.08780 1.12790 1.000 0.0550 calc R H9B H Uiso 0.48520 -0.11470 1.00170 1.000 0.0550 calc R H9C H Uiso 0.43340 -0.15900 1.13110 1.000 0.0550 calc R H10A H Uiso 0.14060 -0.12960 1.20700 1.000 0.0440 calc R H10B H Uiso 0.08770 -0.07640 1.10200 1.000 0.0440 calc R H10C H Uiso 0.21230 -0.06890 1.17200 1.000 0.0440 calc R H12A H Uiso 0.30900 0.18880 1.30190 1.000 0.0280 calc R H12B H Uiso 0.19280 0.22310 1.26250 1.000 0.0280 calc R H12C H Uiso 0.31090 0.25430 1.21820 1.000 0.0280 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 Br1 0.0259(3) 0.0166(3) 0.0153(3) 0.0018(2) -0.0019(2) 0.0007(2) Br2 0.0195(3) 0.0170(3) 0.0164(3) -0.0005(2) 0.0013(2) -0.0015(2) Br3 0.0212(3) 0.0153(3) 0.0275(3) -0.0019(2) -0.0043(3) 0.0013(2) As1 0.0174(3) 0.0140(3) 0.0168(3) 0.0008(2) -0.0041(3) -0.0004(2) As2 0.0218(3) 0.0152(3) 0.0133(3) -0.0014(2) 0.0008(2) 0.0007(3) As3 0.0148(3) 0.0169(3) 0.0167(3) 0.0009(2) 0.0002(2) 0.0004(2) As4 0.0195(3) 0.0134(3) 0.0138(3) -0.0014(2) -0.0013(2) -0.0006(2) As5 0.0173(3) 0.0141(3) 0.0159(3) 0.0004(2) 0.0022(2) 0.0013(2) Cu1 0.0302(5) 0.0147(4) 0.0184(5) 0.0001(3) 0.0012(4) 0.0000(4) Cu2 0.0266(5) 0.0156(4) 0.0193(4) 0.0011(3) -0.0048(4) -0.0011(4) Cu3 0.0212(5) 0.0154(4) 0.0182(4) -0.0008(3) 0.0001(3) -0.0008(3) Fe1 0.0142(5) 0.0110(4) 0.0120(4) 0.0004(3) -0.0009(3) 0.0001(3) N1 0.022(3) 0.018(2) 0.019(3) -0.001(2) 0.000(2) 0.001(2) C1 0.018(3) 0.011(3) 0.025(3) 0.010(2) -0.002(2) -0.003(2) C2 0.028(3) 0.010(3) 0.021(3) 0.001(2) -0.006(3) 0.003(3) C3 0.027(3) 0.017(3) 0.023(3) 0.005(3) 0.005(3) 0.005(3) C4 0.024(3) 0.017(3) 0.019(3) 0.006(2) -0.007(3) -0.003(3) C5 0.020(3) 0.014(3) 0.015(3) 0.004(2) 0.002(2) -0.001(2) C6 0.022(3) 0.033(4) 0.053(5) 0.024(3) -0.011(3) -0.012(3) C7 0.066(5) 0.021(3) 0.023(4) -0.007(3) -0.009(3) -0.004(3) C8 0.043(4) 0.032(4) 0.045(5) 0.017(3) 0.020(3) 0.019(3) C9 0.029(4) 0.035(4) 0.046(4) 0.011(3) -0.026(3) -0.007(3) C10 0.042(4) 0.020(3) 0.026(3) -0.002(3) 0.008(3) 0.006(3) C11 0.007(3) 0.017(3) 0.025(3) 0.007(3) 0.004(2) 0.001(2) C12 0.022(3) 0.014(3) 0.019(3) -0.004(2) -0.001(2) -0.002(2) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 Cu1 2.4603(11) . . yes Br1 Cu2 2.4260(11) . . yes Br2 Cu2 2.4234(11) . . yes Br2 Cu3 2.5310(10) . . yes Br3 Cu1 2.3944(11) . . yes Br3 Cu3 2.5283(10) . . yes As1 As2 2.3794(8) . . yes As1 As5 2.4100(9) . . yes As1 Cu1 2.4577(11) . . yes As1 Fe1 2.4665(10) . . yes As1 Cu1 2.9652(11) . 3_556 yes As2 As3 2.3880(9) . . yes As2 Cu2 2.4809(11) . . yes As2 Fe1 2.5021(11) . . yes As3 As4 2.3671(9) . . yes As3 Cu2 2.4698(11) . . yes As3 Fe1 2.5469(10) . . yes As3 Cu2 2.9608(11) . 3_656 yes As4 As5 2.4068(8) . . yes As4 Cu3 2.5316(11) . . yes As4 Fe1 2.4701(11) . . yes As5 Cu1 2.5513(11) . . yes As5 Cu3 2.5783(11) . . yes As5 Fe1 2.5622(11) . . yes Cu3 N1 2.026(5) . . yes Fe1 C1 2.113(6) . . yes Fe1 C2 2.110(7) . . yes Fe1 C3 2.113(6) . . yes Fe1 C4 2.099(6) . . yes Fe1 C5 2.108(6) . . yes N1 C11 1.143(8) . . yes C1 C2 1.398(9) . . no C1 C5 1.426(9) . . no C1 C6 1.516(9) . . no C2 C3 1.425(8) . . no C2 C7 1.504(9) . . no C3 C4 1.440(9) . . no C3 C8 1.490(10) . . no C4 C5 1.410(8) . . no C4 C9 1.490(10) . . no C5 C10 1.482(9) . . no C11 C12 1.452(9) . . no C6 H6A 0.9800 . . no C6 H6B 0.9800 . . no C6 H6C 0.9800 . . no C7 H7A 0.9800 . . no C7 H7B 0.9800 . . no C7 H7C 0.9800 . . no C8 H8A 0.9800 . . no C8 H8B 0.9800 . . no C8 H8C 0.9800 . . no C9 H9A 0.9800 . . no C9 H9B 0.9800 . . no C9 H9C 0.9800 . . no C10 H10A 0.9800 . . no C10 H10B 0.9800 . . no C10 H10C 0.9800 . . no C12 H12A 0.9800 . . no C12 H12B 0.9800 . . no C12 H12C 0.9800 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cu1 Br1 Cu2 72.19(3) . . . yes Cu2 Br2 Cu3 81.06(3) . . . yes Cu1 Br3 Cu3 65.55(3) . . . yes As2 As1 As5 107.40(3) . . . yes As2 As1 Cu1 98.35(3) . . . yes As2 As1 Fe1 62.14(3) . . . yes As2 As1 Cu1 138.95(3) . . 3_556 yes As5 As1 Cu1 63.21(3) . . . yes As5 As1 Fe1 63.38(3) . . . yes As5 As1 Cu1 112.51(3) . . 3_556 yes Cu1 As1 Fe1 111.78(4) . . . yes Cu1 As1 Cu1 91.25(3) . . 3_556 yes Cu1 As1 Fe1 147.69(4) 3_556 . . yes As1 As2 As3 107.86(3) . . . yes As1 As2 Cu2 92.91(3) . . . yes As1 As2 Fe1 60.64(3) . . . yes As3 As2 Cu2 60.93(3) . . . yes As3 As2 Fe1 62.72(3) . . . yes Cu2 As2 Fe1 102.87(4) . . . yes As2 As3 As4 108.93(3) . . . yes As2 As3 Cu2 61.39(3) . . . yes As2 As3 Fe1 60.83(3) . . . yes As2 As3 Cu2 101.01(3) . . 3_656 yes As4 As3 Cu2 96.79(3) . . . yes As4 As3 Fe1 60.22(3) . . . yes As4 As3 Cu2 148.52(3) . . 3_656 yes Cu2 As3 Fe1 101.90(4) . . . yes Cu2 As3 Cu2 88.97(3) . . 3_656 yes Cu2 As3 Fe1 148.43(4) 3_656 . . yes As3 As4 As5 106.87(3) . . . yes As3 As4 Cu3 101.74(3) . . . yes As3 As4 Fe1 63.50(3) . . . yes As5 As4 Cu3 62.89(3) . . . yes As5 As4 Fe1 63.37(3) . . . yes Cu3 As4 Fe1 115.25(4) . . . yes As1 As5 As4 107.69(3) . . . yes As1 As5 Cu1 59.31(3) . . . yes As1 As5 Cu3 112.47(3) . . . yes As1 As5 Fe1 59.39(3) . . . yes As4 As5 Cu1 107.07(3) . . . yes As4 As5 Cu3 60.92(3) . . . yes As4 As5 Fe1 59.52(3) . . . yes Cu1 As5 Cu3 62.66(3) . . . yes Cu1 As5 Fe1 105.75(4) . . . yes Cu3 As5 Fe1 110.53(3) . . . yes Br1 Cu1 Br3 110.45(4) . . . yes Br1 Cu1 As1 97.20(4) . . . yes Br1 Cu1 As5 142.70(4) . . . yes Br1 Cu1 As1 94.91(3) . . 3_556 yes Br3 Cu1 As1 152.30(5) . . . yes Br3 Cu1 As5 97.13(4) . . . yes Br3 Cu1 As1 90.43(3) . . 3_556 yes As1 Cu1 As5 57.48(3) . . . yes As1 Cu1 As1 88.75(3) . . 3_556 yes As1 Cu1 As5 109.92(4) 3_556 . . yes Br1 Cu2 Br2 105.13(4) . . . yes Br1 Cu2 As2 94.95(4) . . . yes Br1 Cu2 As3 150.64(5) . . . yes Br1 Cu2 As3 106.12(4) . . 3_656 yes Br2 Cu2 As2 152.80(4) . . . yes Br2 Cu2 As3 98.25(4) . . . yes Br2 Cu2 As3 90.36(3) . . 3_656 yes As2 Cu2 As3 57.68(3) . . . yes As2 Cu2 As3 101.64(3) . . 3_656 yes As3 Cu2 As3 91.03(3) . . 3_656 yes Br2 Cu3 Br3 99.75(4) . . . yes Br2 Cu3 As4 99.69(4) . . . yes Br2 Cu3 As5 132.89(4) . . . yes Br2 Cu3 N1 105.87(14) . . . yes Br3 Cu3 As4 149.15(4) . . . yes Br3 Cu3 As5 93.16(3) . . . yes Br3 Cu3 N1 101.84(14) . . . yes As4 Cu3 As5 56.19(3) . . . yes As4 Cu3 N1 95.58(14) . . . yes As5 Cu3 N1 115.47(14) . . . yes As1 Fe1 As2 57.22(3) . . . yes As1 Fe1 As3 100.45(4) . . . yes As1 Fe1 As4 103.97(4) . . . yes As1 Fe1 As5 57.24(3) . . . yes As1 Fe1 C1 93.20(17) . . . yes As1 Fe1 C2 96.63(17) . . . yes As1 Fe1 C3 131.07(17) . . . yes As1 Fe1 C4 159.07(17) . . . yes As1 Fe1 C5 123.99(17) . . . yes As2 Fe1 As3 56.45(3) . . . yes As2 Fe1 As4 102.20(4) . . . yes As2 Fe1 As5 99.31(4) . . . yes As2 Fe1 C1 124.51(17) . . . yes As2 Fe1 C2 94.46(17) . . . yes As2 Fe1 C3 97.67(17) . . . yes As2 Fe1 C4 132.66(17) . . . yes As2 Fe1 C5 160.17(18) . . . yes As3 Fe1 As4 56.28(3) . . . yes As3 Fe1 As5 97.27(4) . . . yes As3 Fe1 C1 161.71(17) . . . yes As3 Fe1 C2 126.54(17) . . . yes As3 Fe1 C3 95.98(17) . . . yes As3 Fe1 C4 99.59(17) . . . yes As3 Fe1 C5 133.53(17) . . . yes As4 Fe1 As5 57.11(3) . . . yes As4 Fe1 C1 131.84(17) . . . yes As4 Fe1 C2 158.35(17) . . . yes As4 Fe1 C3 123.26(17) . . . yes As4 Fe1 C4 92.17(18) . . . yes As4 Fe1 C5 96.60(18) . . . yes As5 Fe1 C1 100.36(17) . . . yes As5 Fe1 C2 133.80(17) . . . yes As5 Fe1 C3 162.39(17) . . . yes As5 Fe1 C4 125.70(17) . . . yes As5 Fe1 C5 96.16(17) . . . yes C1 Fe1 C2 38.7(2) . . . yes C1 Fe1 C3 65.8(2) . . . yes C1 Fe1 C4 65.9(2) . . . yes C1 Fe1 C5 39.5(2) . . . yes C2 Fe1 C3 39.5(2) . . . yes C2 Fe1 C4 66.3(2) . . . yes C2 Fe1 C5 65.8(2) . . . yes C3 Fe1 C4 40.0(2) . . . yes C3 Fe1 C5 66.3(2) . . . yes C4 Fe1 C5 39.2(2) . . . yes Cu3 N1 C11 170.1(5) . . . yes Fe1 C1 C2 70.6(4) . . . yes Fe1 C1 C5 70.1(4) . . . yes Fe1 C1 C6 130.0(5) . . . yes C2 C1 C5 108.4(5) . . . no C2 C1 C6 127.1(6) . . . no C5 C1 C6 124.2(6) . . . no Fe1 C2 C1 70.8(4) . . . yes Fe1 C2 C3 70.4(4) . . . yes Fe1 C2 C7 128.8(4) . . . yes C1 C2 C3 108.7(5) . . . no C1 C2 C7 125.7(6) . . . no C3 C2 C7 125.4(6) . . . no Fe1 C3 C2 70.2(4) . . . yes Fe1 C3 C4 69.5(4) . . . yes Fe1 C3 C8 128.5(5) . . . yes C2 C3 C4 106.9(5) . . . no C2 C3 C8 128.0(6) . . . no C4 C3 C8 125.0(6) . . . no Fe1 C4 C3 70.5(4) . . . yes Fe1 C4 C5 70.7(4) . . . yes Fe1 C4 C9 129.5(5) . . . yes C3 C4 C5 108.1(5) . . . no C3 C4 C9 124.4(6) . . . no C5 C4 C9 127.2(6) . . . no Fe1 C5 C1 70.5(4) . . . yes Fe1 C5 C4 70.1(4) . . . yes Fe1 C5 C10 128.2(5) . . . yes C1 C5 C4 107.9(5) . . . no C1 C5 C10 125.9(6) . . . no C4 C5 C10 126.1(6) . . . no N1 C11 C12 179.9(9) . . . yes C1 C6 H6A 109.00 . . . no C1 C6 H6B 109.00 . . . no C1 C6 H6C 109.00 . . . no H6A C6 H6B 110.00 . . . no H6A C6 H6C 109.00 . . . no H6B C6 H6C 109.00 . . . no C2 C7 H7A 110.00 . . . no C2 C7 H7B 109.00 . . . no C2 C7 H7C 110.00 . . . no H7A C7 H7B 110.00 . . . no H7A C7 H7C 109.00 . . . no H7B C7 H7C 109.00 . . . no C3 C8 H8A 109.00 . . . no C3 C8 H8B 109.00 . . . no C3 C8 H8C 109.00 . . . no H8A C8 H8B 109.00 . . . no H8A C8 H8C 110.00 . . . no H8B C8 H8C 110.00 . . . no C4 C9 H9A 110.00 . . . no C4 C9 H9B 109.00 . . . no C4 C9 H9C 109.00 . . . no H9A C9 H9B 109.00 . . . no H9A C9 H9C 110.00 . . . no H9B C9 H9C 109.00 . . . no C5 C10 H10A 109.00 . . . no C5 C10 H10B 109.00 . . . no C5 C10 H10C 109.00 . . . no H10A C10 H10B 109.00 . . . no H10A C10 H10C 109.00 . . . no H10B C10 H10C 110.00 . . . no C11 C12 H12A 109.00 . . . no C11 C12 H12B 109.00 . . . no C11 C12 H12C 109.00 . . . no H12A C12 H12B 109.00 . . . no H12A C12 H12C 110.00 . . . no H12B C12 H12C 109.00 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu1 Br1 Cu2 As3 61.41(9) . . . . no Cu1 Br1 Cu2 Br2 -80.22(4) . . . . no Cu1 Br1 Cu2 As2 81.27(4) . . . . no Cu2 Br1 Cu1 As1 -164.07(4) . . . 3_556 no Cu1 Br1 Cu2 As3 -175.10(4) . . . 3_656 no Cu2 Br1 Cu1 As5 -31.45(7) . . . . no Cu2 Br1 Cu1 Br3 103.64(4) . . . . no Cu2 Br1 Cu1 As1 -74.71(4) . . . . no Cu3 Br2 Cu2 As3 -73.55(4) . . . . no Cu2 Br2 Cu3 N1 161.11(14) . . . . no Cu3 Br2 Cu2 As2 -47.67(10) . . . . no Cu3 Br2 Cu2 As3 -164.64(3) . . . 3_656 no Cu2 Br2 Cu3 As4 62.42(4) . . . . no Cu2 Br2 Cu3 As5 10.15(6) . . . . no Cu2 Br2 Cu3 Br3 -93.50(4) . . . . no Cu3 Br2 Cu2 Br1 88.54(4) . . . . no Cu1 Br3 Cu3 N1 -163.59(14) . . . . no Cu3 Br3 Cu1 As1 157.92(4) . . . 3_556 no Cu3 Br3 Cu1 As1 69.79(10) . . . . no Cu3 Br3 Cu1 As5 47.79(3) . . . . no Cu3 Br3 Cu1 Br1 -106.68(5) . . . . no Cu1 Br3 Cu3 Br2 87.78(4) . . . . no Cu1 Br3 Cu3 As4 -40.58(8) . . . . no Cu1 Br3 Cu3 As5 -46.74(3) . . . . no Cu1 As1 As5 Fe1 144.65(4) 3_556 . . . no Cu1 As1 As2 Fe1 -148.07(6) 3_556 . . . no As2 As1 As5 As4 -9.03(4) . . . . no As2 As1 As5 Cu1 90.70(4) . . . . no As2 As1 As5 Cu3 56.13(4) . . . . no As2 As1 As5 Fe1 -45.19(3) . . . . no Cu1 As1 As5 As4 -99.73(4) . . . . no As5 As1 As2 Cu2 -57.31(4) . . . . no As5 As1 Cu1 Br1 35.74(4) 3_556 3_556 . . no As5 As1 As2 Fe1 45.84(3) . . . . no Cu1 As1 As2 As3 67.48(4) . . . . no Cu1 As1 As2 Cu2 7.14(4) . . . . no Cu1 As1 As2 Fe1 110.28(4) . . . . no Fe1 As1 As2 As3 -42.80(3) . . . . no Fe1 As1 As2 Cu2 -103.14(4) . . . . no Cu1 As1 As2 As3 169.13(4) 3_556 . . . no Cu1 As1 As2 Cu2 108.79(5) 3_556 . . . no Cu1 As1 Cu1 As1 0.00(4) 3_556 3_556 . . no Fe1 As1 Cu1 As1 -136.78(6) 3_556 3_556 . . no As2 As1 Cu1 As5 49.68(7) 3_556 3_556 . . no As5 As1 Cu1 As5 -115.95(4) 3_556 3_556 . . no Cu1 As1 Cu1 As5 -54.57(4) 3_556 3_556 . . no Fe1 As1 Cu1 As5 168.66(6) 3_556 3_556 . . no Cu1 As1 As5 Cu3 -34.57(4) . . . . no Cu1 As1 As5 Fe1 -135.89(4) . . . . no Fe1 As1 As5 As4 36.16(3) . . . . no Fe1 As1 As5 Cu1 135.89(4) . . . . no Fe1 As1 As5 Cu3 101.32(4) . . . . no Cu1 As1 As5 As4 -179.20(3) 3_556 . . . no Cu1 As1 As5 Cu1 -79.46(4) 3_556 . . . no Cu1 As1 As5 Cu3 -114.04(4) 3_556 . . . no As5 As1 Fe1 C2 138.92(17) . . . . no Cu1 As1 Fe1 C2 48.43(18) 3_556 . . . no As2 As1 Fe1 C3 -69.5(2) . . . . no As5 As1 Fe1 C3 160.5(2) . . . . no Cu1 As1 Fe1 C3 -157.5(2) . . . . no Cu1 As1 Fe1 C3 70.0(2) 3_556 . . . no As2 As1 Fe1 C4 -124.9(5) . . . . no As2 As1 Cu1 Br1 -158.63(5) 3_556 3_556 . . no As5 As1 As2 As3 3.04(4) . . . . no As2 As1 Cu1 Br1 45.17(4) . . . . no As5 As1 Cu1 Br1 150.50(4) . . . . no Fe1 As1 Cu1 Br1 108.43(4) . . . . no Cu1 As1 Cu1 Br1 -94.79(4) 3_556 . . . no As2 As1 Cu1 Br3 -131.49(10) . . . . no As5 As1 Cu1 Br3 -26.16(9) . . . . no Fe1 As1 Cu1 Br3 -68.23(11) . . . . no Cu1 As1 Cu1 Br3 88.55(10) 3_556 . . . no As2 As1 Cu1 As5 -105.33(3) . . . . no Fe1 As1 Cu1 As5 -42.07(4) . . . . no Cu1 As1 Cu1 As5 114.71(3) 3_556 . . . no As2 As1 Cu1 As1 139.96(3) . . . 3_556 no As5 As1 Cu1 As1 -114.71(3) . . . 3_556 no Fe1 As1 Cu1 As1 -156.78(3) . . . 3_556 no Cu1 As1 Cu1 As1 0.00(4) 3_556 . . 3_556 no Cu1 As1 Fe1 As5 42.00(4) . . . . no Cu1 As1 Fe1 As5 -90.50(7) 3_556 . . . no As2 As1 Fe1 C1 -129.71(17) . . . . no As5 As1 Fe1 C1 100.26(17) . . . . no Cu1 As1 Fe1 C1 142.26(17) . . . . no Cu1 As1 Fe1 C1 9.76(19) 3_556 . . . no As2 As1 Fe1 C2 -91.05(17) . . . . no Fe1 As1 Cu1 Br3 70.91(7) 3_556 3_556 . . no Cu1 As1 Fe1 C2 -179.08(17) . . . . no As5 As1 Cu1 As1 -61.38(4) 3_556 3_556 . . no As5 As1 Fe1 As3 -91.96(4) . . . . no Cu1 As1 Fe1 As3 -49.96(5) . . . . no Cu1 As1 Fe1 As3 177.54(6) 3_556 . . . no As2 As1 Fe1 As4 95.67(4) . . . . no As5 As1 Fe1 As4 -34.36(3) . . . . no Cu1 As1 Fe1 As4 7.64(5) . . . . no As5 As1 Fe1 C4 105.1(5) . . . . no Cu1 As1 Cu1 Br1 97.12(4) 3_556 3_556 . . no Fe1 As1 Cu1 Br1 -39.65(8) 3_556 3_556 . . no As2 As1 Cu1 Br3 -48.07(6) 3_556 3_556 . . no As5 As1 Cu1 Br3 146.31(3) 3_556 3_556 . . no Cu1 As1 Cu1 Br3 -152.31(4) 3_556 3_556 . . no As5 As1 Fe1 As2 -130.03(4) . . . . no As2 As1 Cu1 As1 104.25(5) 3_556 3_556 . . no Cu1 As1 Fe1 As2 139.47(7) 3_556 . . . no As2 As1 Fe1 As3 38.07(3) . . . . no Cu1 As1 Fe1 C5 -16.8(2) 3_556 . . . no Cu1 As1 Fe1 C4 147.1(5) . . . . no Cu1 As1 Fe1 C4 14.6(5) 3_556 . . . no As2 As1 Fe1 C5 -156.2(2) . . . . no Cu1 As1 Fe1 C5 115.7(2) . . . . no Cu1 As1 Fe1 As4 -124.86(6) 3_556 . . . no As2 As1 Fe1 As5 130.03(4) . . . . no As5 As1 Fe1 C5 73.7(2) . . . . no Cu1 As1 Fe1 As2 -88.03(4) . . . . no Cu2 As2 As3 Cu2 -82.71(4) . . . 3_656 no As1 As2 As3 Fe1 41.78(3) . . . . no As1 As2 As3 Cu2 -165.92(3) . . . 3_656 no Cu2 As2 As3 As4 87.44(4) . . . . no Cu2 As2 As3 Fe1 124.99(4) . . . . no As1 As2 Cu2 Br1 -59.79(4) . . . . no Fe1 As2 Cu2 Br1 -120.31(4) . . . . no As1 As2 Cu2 Br2 78.10(10) . . . . no As1 As2 Fe1 C1 68.8(2) . . . . no Fe1 As2 Cu2 Br2 17.58(11) . . . . no As1 As2 Cu2 As3 108.85(3) . . . . no As3 As2 Cu2 Br2 -30.75(9) . . . . no As1 As2 Cu2 As3 -167.39(3) . . . 3_656 no As3 As2 Cu2 As3 83.76(3) . . . 3_656 no As3 As2 Fe1 C1 -157.9(2) . . . . no Cu2 As2 Fe1 C1 154.8(2) . . . . no As1 As2 Fe1 C2 95.02(17) . . . . no As3 As2 Fe1 C2 -131.67(17) . . . . no Fe1 As2 Cu2 As3 48.32(3) . . . . no As1 As2 As3 As4 4.22(4) . . . . no As1 As2 As3 Cu2 -83.21(4) . . . . no As1 As2 Fe1 As3 -133.31(4) . . . . no Cu2 As2 Fe1 As3 -47.26(3) . . . . no As1 As2 Fe1 As4 -98.89(4) . . . . no As3 As2 Fe1 As4 34.42(3) . . . . no Cu2 As2 Fe1 As4 -12.84(4) . . . . no As1 As2 Fe1 As5 -40.73(3) . . . . no As3 As2 Fe1 As5 92.58(4) . . . . no Cu2 As2 Fe1 As5 45.32(4) . . . . no Fe1 As2 As3 As4 -37.56(3) . . . . no Fe1 As2 Cu2 As3 132.09(3) . . . 3_656 no Cu2 As2 Fe1 C3 -139.38(17) . . . . no Fe1 As2 As3 Cu2 -124.99(4) . . . . no Cu2 As2 Fe1 C2 -178.93(17) . . . . no As1 As2 Fe1 C3 134.57(17) . . . . no As3 As2 Cu2 Br1 -168.64(4) . . . . no As3 As2 Fe1 As1 133.31(4) . . . . no As3 As2 Fe1 C3 -92.11(17) . . . . no Cu2 As2 Fe1 As1 86.05(4) . . . . no As1 As2 Fe1 C4 156.5(2) . . . . no As3 As2 Fe1 C4 -70.2(2) . . . . no Cu2 As2 Fe1 C4 -117.4(2) . . . . no Fe1 As2 As3 Cu2 152.30(4) . . . 3_656 no As4 As3 Cu2 As3 101.37(7) 3_656 3_656 . . no Cu2 As3 Cu2 As3 0.00(3) 3_656 . . 3_656 no As4 As3 Cu2 Br1 -54.50(8) 3_656 3_656 . . no As2 As3 Cu2 Br1 23.60(8) . . . . no Cu2 As3 Cu2 Br1 -155.86(4) 3_656 3_656 . . no Fe1 As3 Cu2 Br1 92.74(7) 3_656 3_656 . . no As2 As3 Cu2 As3 -60.57(4) 3_656 3_656 . . no As4 As3 Cu2 Br2 -160.37(6) 3_656 3_656 . . no Cu2 As3 Cu2 Br2 98.26(4) 3_656 3_656 . . no As2 As3 Cu2 Br1 143.57(4) 3_656 3_656 . . no Fe1 As3 As4 As5 -47.58(3) . . . . no Fe1 As3 As4 Cu3 -112.53(4) . . . . no Cu2 As3 As4 As5 151.47(6) 3_656 . . . no Cu2 As3 As4 Cu3 86.52(7) 3_656 . . . no Cu2 As3 As4 Fe1 -160.95(7) 3_656 . . . no As2 As3 Cu2 As3 -103.14(3) . . . 3_656 no As4 As3 Cu2 As3 148.97(3) . . . 3_656 no Fe1 As3 Cu2 As3 -150.12(3) . . . 3_656 no As4 As3 Fe1 C3 -126.38(17) . . . . no Cu2 As3 Fe1 C3 142.56(17) . . . . no Cu2 As3 Fe1 C3 34.62(18) 3_656 . . . no As2 As3 Cu2 Br2 37.69(4) 3_656 3_656 . . no As4 As3 Fe1 C4 -86.18(18) . . . . no Cu2 As3 Fe1 C4 -177.24(18) . . . . no Cu2 As3 Fe1 C4 74.82(19) 3_656 . . . no Fe1 As3 Cu2 Br2 -13.13(8) 3_656 3_656 . . no As2 As3 Cu2 As2 -117.73(4) 3_656 3_656 . . no As4 As3 Cu2 As2 44.20(8) 3_656 3_656 . . no Cu2 As3 Cu2 As2 -57.16(4) 3_656 3_656 . . no Fe1 As3 Cu2 As2 -168.56(6) 3_656 3_656 . . no As2 As3 Fe1 As1 -38.47(3) . . . . no As4 As3 Fe1 As1 99.90(4) . . . . no Cu2 As3 Fe1 As1 8.84(4) . . . . no Cu2 As3 Fe1 As1 -99.10(7) 3_656 . . . no As4 As3 Fe1 As2 138.37(4) . . . . no As4 As3 Cu2 Br1 -84.29(9) . . . . no As2 As3 Fe1 C4 135.45(18) . . . . no Fe1 As3 Cu2 Br1 -23.37(10) . . . . no Cu2 As3 Cu2 Br1 126.75(9) 3_656 . . . no As2 As3 Cu2 Br2 166.34(4) . . . . no As4 As3 Cu2 Br2 58.45(4) . . . . no Fe1 As3 Cu2 Br2 119.37(4) . . . . no Cu2 As3 Cu2 Br2 -90.52(4) 3_656 . . . no As4 As3 Cu2 As2 -107.89(3) . . . . no Fe1 As3 Cu2 As2 -46.98(3) . . . . no Cu2 As3 Cu2 As2 103.14(3) 3_656 . . . no As4 As3 Fe1 C2 -153.7(2) . . . . no Cu2 As3 Fe1 C2 115.3(2) . . . . no Cu2 As3 Fe1 C2 7.3(2) 3_656 . . . no As2 As3 Fe1 C3 95.25(17) . . . . no Fe1 As3 Cu2 As3 -111.40(7) 3_656 3_656 . . no Cu2 As3 Fe1 As2 47.31(3) . . . . no Cu2 As3 Fe1 As2 -60.63(7) 3_656 . . . no As2 As3 As4 As5 -9.76(4) . . . . no As2 As3 As4 Cu3 -74.71(4) . . . . no As2 As3 As4 Fe1 37.82(3) . . . . no As2 As3 Fe1 C5 158.0(2) . . . . no As4 As3 Fe1 C5 -63.7(2) . . . . no Cu2 As3 Fe1 C5 -154.7(2) . . . . no Cu2 As3 Fe1 C5 97.3(3) 3_656 . . . no Cu2 As3 Fe1 As5 -157.01(6) 3_656 . . . no As2 As3 Fe1 C2 68.0(2) . . . . no Cu2 As3 As4 Cu3 -12.68(4) . . . . no As2 As3 Fe1 As4 -138.37(4) . . . . no Cu2 As3 Cu2 As3 0.00(3) 3_656 3_656 . . no As4 As3 Fe1 As5 41.99(3) . . . . no Cu2 As3 As4 Fe1 99.86(4) . . . . no Cu2 As3 Fe1 As5 -49.07(4) . . . . no Cu2 As3 As4 As5 52.28(4) . . . . no Cu2 As3 Fe1 As4 -91.06(4) . . . . no Cu2 As3 Fe1 As4 161.00(7) 3_656 . . . no As2 As3 Fe1 As5 -96.38(4) . . . . no Fe1 As4 As5 Cu1 -98.55(4) . . . . no As3 As4 Fe1 As2 -34.50(3) . . . . no Cu3 As4 Fe1 As1 -2.44(5) . . . . no Fe1 As4 As5 As1 -36.10(3) . . . . no As5 As4 Fe1 As1 34.42(3) . . . . no As3 As4 As5 As1 11.55(4) . . . . no As3 As4 As5 Cu1 -50.90(4) . . . . no Cu3 As4 As5 As1 106.35(4) . . . . no Cu3 As4 As5 Cu1 43.90(4) . . . . no Cu3 As4 As5 Fe1 142.45(4) . . . . no As3 As4 Fe1 As1 -93.37(4) . . . . no As5 As4 Cu3 N1 117.04(14) . . . . no Fe1 As4 Cu3 N1 154.07(14) . . . . no Fe1 As4 As5 Cu3 -142.45(4) . . . . no As3 As4 As5 Cu3 -94.80(4) . . . . no As3 As4 As5 Fe1 47.65(3) . . . . no Fe1 As4 Cu3 As5 37.04(4) . . . . no As3 As4 Cu3 N1 -139.88(14) . . . . no As3 As4 Cu3 Br2 -32.69(4) . . . . no As5 As4 Cu3 Br2 -135.78(4) . . . . no Fe1 As4 Cu3 Br2 -98.75(4) . . . . no As3 As4 Cu3 Br3 95.68(8) . . . . no As5 As4 Cu3 Br3 -7.42(8) . . . . no Fe1 As4 Cu3 Br3 29.62(10) . . . . no As5 As4 Fe1 As2 93.28(4) . . . . no Cu3 As4 Fe1 As2 56.43(5) . . . . no As5 As4 Fe1 As3 127.78(3) . . . . no Cu3 As4 Fe1 As3 90.93(4) . . . . no Cu3 As4 Fe1 C5 -129.93(17) . . . . no As3 As4 Fe1 As5 -127.78(3) . . . . no Cu3 As4 Fe1 As5 -36.85(4) . . . . no As3 As4 Fe1 C1 159.2(2) . . . . no As5 As4 Fe1 C1 -73.0(2) . . . . no Cu3 As4 Fe1 C1 -109.9(2) . . . . no As3 As4 Fe1 C2 105.0(5) . . . . no As5 As4 Fe1 C2 -127.2(5) . . . . no Cu3 As4 Fe1 C2 -164.1(4) . . . . no As3 As4 Fe1 C3 73.3(2) . . . . no As5 As4 Fe1 C3 -159.0(2) . . . . no As3 As4 Cu3 As5 103.09(3) . . . . no As5 As4 Fe1 C4 -132.13(17) . . . . no Cu3 As4 Fe1 C4 -168.98(17) . . . . no As3 As4 Fe1 C5 139.14(17) . . . . no As5 As4 Fe1 C5 -93.08(17) . . . . no Cu3 As4 Fe1 C3 164.2(2) . . . . no As3 As4 Fe1 C4 100.09(17) . . . . no Fe1 As5 Cu3 Br2 35.67(6) . . . . no As4 As5 Cu3 Br2 69.78(5) . . . . no Cu1 As5 Cu3 Br2 -61.96(5) . . . . no Cu1 As5 Cu3 Br3 44.47(3) . . . . no Fe1 As5 Cu3 Br3 142.09(3) . . . . no As1 As5 Cu3 As4 -98.41(4) . . . . no Cu1 As5 Cu3 As4 -131.73(4) . . . . no Fe1 As5 Cu3 As4 -34.11(3) . . . . no As1 As5 Cu3 Br3 77.79(4) . . . . no As4 As5 Cu3 Br3 176.20(4) . . . . no As4 As5 Cu3 N1 -79.09(15) . . . . no Cu1 As5 Cu3 N1 149.18(15) . . . . no Fe1 As5 Cu3 N1 -113.20(15) . . . . no As1 As5 Cu3 Br2 -28.64(7) . . . . no As4 As5 Cu1 Br3 -91.12(4) . . . . no Cu3 As5 Cu1 Br3 -48.10(3) . . . . no Fe1 As5 Cu1 Br3 -153.43(4) . . . . no As4 As5 Cu1 As1 100.80(4) . . . . no Cu3 As5 Cu1 As1 143.82(4) . . . . no Fe1 As5 Cu1 As1 38.49(3) . . . . no As1 As5 Cu1 As1 75.02(3) . . . 3_556 no As4 As5 Cu1 As1 175.82(3) . . . 3_556 no Cu3 As5 Cu1 As1 -141.16(4) . . . 3_556 no Fe1 As5 Cu1 As1 113.51(4) . . . 3_556 no As1 As5 Cu3 N1 -177.50(15) . . . . no As1 As5 Cu1 Br1 -53.73(7) . . . . no As4 As5 Cu1 Br1 47.07(8) . . . . no Cu3 As5 Cu1 Br1 90.09(7) . . . . no Fe1 As5 Cu1 Br1 -15.24(8) . . . . no As1 As5 Cu1 Br3 168.08(4) . . . . no As4 As5 Fe1 As1 -139.29(4) . . . . no Cu1 As5 Fe1 As1 -38.46(3) . . . . no Cu3 As5 Fe1 As1 -104.63(4) . . . . no As1 As5 Fe1 As2 40.72(3) . . . . no As4 As5 Fe1 As2 -98.57(4) . . . . no Cu1 As5 Fe1 As2 2.27(4) . . . . no Cu3 As5 Fe1 As2 -63.91(4) . . . . no As1 As5 Fe1 As3 97.78(4) . . . . no As4 As5 Fe1 As3 -41.51(3) . . . . no Cu1 As5 Fe1 As3 59.33(4) . . . . no Cu3 As5 Fe1 As3 -6.85(4) . . . . no As1 As5 Fe1 As4 139.29(4) . . . . no Cu1 As5 Fe1 As4 100.83(4) . . . . no Cu3 As5 Fe1 As4 34.66(3) . . . . no As1 As5 Fe1 C1 -87.13(17) . . . . no As4 As5 Fe1 C1 133.58(17) . . . . no Cu1 As5 Fe1 C1 -125.58(17) . . . . no Cu3 As5 Fe1 C1 168.24(17) . . . . no As1 As5 Fe1 C2 -64.7(2) . . . . no As4 As5 Fe1 C2 156.0(2) . . . . no Cu1 As5 Fe1 C2 -103.2(2) . . . . no Cu3 As5 Fe1 C2 -169.4(2) . . . . no As1 As5 Fe1 C4 -154.9(2) . . . . no As4 As5 Fe1 C4 65.9(2) . . . . no Cu1 As5 Fe1 C4 166.7(2) . . . . no Cu3 As5 Fe1 C4 100.5(2) . . . . no As1 As5 Fe1 C5 -126.82(17) . . . . no As4 As5 Fe1 C5 93.90(17) . . . . no Cu1 As5 Fe1 C5 -165.27(17) . . . . no Cu3 As5 Fe1 C5 128.56(17) . . . . no As1 Fe1 C1 C2 96.6(3) . . . . no As2 Fe1 C1 C2 44.9(4) . . . . no As4 Fe1 C1 C2 -151.4(3) . . . . no As5 Fe1 C1 C2 153.9(3) . . . . no C3 Fe1 C1 C2 -37.5(4) . . . . no C4 Fe1 C1 C2 -81.5(4) . . . . no C5 Fe1 C1 C2 -119.0(5) . . . . no As1 Fe1 C1 C5 -144.4(3) . . . . no As2 Fe1 C1 C5 163.9(3) . . . . no As4 Fe1 C1 C5 -32.4(4) . . . . no As5 Fe1 C1 C5 -87.1(3) . . . . no C2 Fe1 C1 C5 119.0(5) . . . . no C3 Fe1 C1 C5 81.5(4) . . . . no C4 Fe1 C1 C5 37.5(4) . . . . no As1 Fe1 C1 C6 -25.9(6) . . . . no As2 Fe1 C1 C6 -77.7(6) . . . . no As4 Fe1 C1 C6 86.1(6) . . . . no As5 Fe1 C1 C6 31.3(6) . . . . no C2 Fe1 C1 C6 -122.6(7) . . . . no C3 Fe1 C1 C6 -160.1(7) . . . . no C4 Fe1 C1 C6 155.9(7) . . . . no C5 Fe1 C1 C6 118.4(7) . . . . no As3 Fe1 C5 C10 84.1(6) . . . . no As4 Fe1 C5 C10 35.5(6) . . . . no As5 Fe1 C5 C10 -22.0(6) . . . . no C1 Fe1 C5 C10 -120.9(7) . . . . no C2 Fe1 C5 C10 -157.7(6) . . . . no C3 Fe1 C5 C10 159.0(6) . . . . no C4 Fe1 C5 C10 120.8(7) . . . . no C5 Fe1 C3 C8 -156.5(7) . . . . no C4 Fe1 C2 C7 -158.6(7) . . . . no C5 Fe1 C2 C7 158.4(7) . . . . no C5 Fe1 C4 C9 -122.8(8) . . . . no As3 Fe1 C2 C3 45.9(4) . . . . no As4 Fe1 C2 C3 -43.8(6) . . . . no As5 Fe1 C2 C3 -155.9(3) . . . . no C1 Fe1 C2 C3 -119.0(5) . . . . no C4 Fe1 C2 C3 -38.4(3) . . . . no As1 Fe1 C2 C1 -86.8(3) . . . . no As2 Fe1 C2 C1 -144.3(3) . . . . no As3 Fe1 C2 C1 164.9(3) . . . . no As4 Fe1 C2 C1 75.3(6) . . . . no As5 Fe1 C2 C1 -36.9(4) . . . . no C3 Fe1 C2 C1 119.0(5) . . . . no C4 Fe1 C2 C1 80.6(4) . . . . no C5 Fe1 C2 C1 37.6(4) . . . . no As1 Fe1 C2 C3 154.1(3) . . . . no As2 Fe1 C2 C3 96.7(3) . . . . no As1 Fe1 C3 C4 -152.7(3) . . . . no As2 Fe1 C3 C4 154.7(3) . . . . no As3 Fe1 C3 C4 97.8(3) . . . . no As4 Fe1 C3 C4 44.6(4) . . . . no C1 Fe1 C3 C4 -80.9(4) . . . . no C5 Fe1 C2 C3 -81.5(4) . . . . no As1 Fe1 C2 C7 34.0(6) . . . . no As2 Fe1 C2 C7 -23.5(6) . . . . no As3 Fe1 C2 C7 -74.3(6) . . . . no As4 Fe1 C2 C7 -163.9(4) . . . . no As5 Fe1 C2 C7 83.9(6) . . . . no C1 Fe1 C2 C7 120.8(7) . . . . no C3 Fe1 C2 C7 -120.2(7) . . . . no C2 Fe1 C4 C9 157.0(7) . . . . no C3 Fe1 C4 C9 119.0(7) . . . . no C5 Fe1 C4 C3 118.2(5) . . . . no As1 Fe1 C4 C5 -43.0(7) . . . . no As2 Fe1 C4 C5 -153.4(3) . . . . no As3 Fe1 C4 C5 154.0(3) . . . . no As4 Fe1 C4 C5 97.8(3) . . . . no C2 Fe1 C3 C4 -117.6(5) . . . . no C5 Fe1 C3 C4 -37.5(3) . . . . no As1 Fe1 C4 C3 75.2(6) . . . . no As1 Fe1 C3 C2 -35.1(4) . . . . no As2 Fe1 C3 C2 -87.7(3) . . . . no As3 Fe1 C3 C2 -144.6(3) . . . . no As4 Fe1 C3 C2 162.2(3) . . . . no C1 Fe1 C3 C2 36.8(3) . . . . no C4 Fe1 C3 C2 117.6(5) . . . . no C5 Fe1 C3 C2 80.2(4) . . . . no C2 Fe1 C5 C1 -36.8(4) . . . . no C3 Fe1 C5 C1 -80.2(4) . . . . no C4 Fe1 C5 C1 -118.4(5) . . . . no As1 Fe1 C5 C4 162.9(3) . . . . no As3 Fe1 C5 C4 -36.7(5) . . . . no As5 Fe1 C4 C5 47.7(4) . . . . no C1 Fe1 C4 C5 -37.8(4) . . . . no As1 Fe1 C3 C8 88.3(6) . . . . no As2 Fe1 C3 C8 35.7(6) . . . . no As3 Fe1 C3 C8 -21.2(6) . . . . no As4 Fe1 C3 C8 -74.4(6) . . . . no C1 Fe1 C3 C8 160.1(7) . . . . no C2 Fe1 C3 C8 123.4(8) . . . . no C4 Fe1 C3 C8 -119.0(7) . . . . no C2 Fe1 C4 C3 37.9(3) . . . . no C2 Fe1 C4 C5 -80.2(4) . . . . no C3 Fe1 C4 C5 -118.2(5) . . . . no As2 Fe1 C4 C3 -35.2(4) . . . . no As3 Fe1 C4 C3 -87.9(3) . . . . no As4 Fe1 C4 C3 -144.0(3) . . . . no As4 Fe1 C5 C4 -85.3(4) . . . . no As5 Fe1 C5 C4 -142.8(3) . . . . no C1 Fe1 C4 C9 -160.6(7) . . . . no C1 Fe1 C5 C4 118.4(5) . . . . no C2 Fe1 C5 C4 81.6(4) . . . . no As1 Fe1 C4 C9 -165.8(4) . . . . no As2 Fe1 C4 C9 83.8(6) . . . . no As5 Fe1 C4 C3 165.9(3) . . . . no C1 Fe1 C4 C3 80.4(4) . . . . no As5 Fe1 C4 C9 -75.1(6) . . . . no As5 Fe1 C5 C1 98.8(3) . . . . no As3 Fe1 C4 C9 31.2(6) . . . . no As4 Fe1 C4 C9 -25.0(6) . . . . no C3 Fe1 C5 C4 38.2(4) . . . . no As4 Fe1 C5 C1 156.3(3) . . . . no As1 Fe1 C5 C10 -76.3(6) . . . . no As3 Fe1 C5 C1 -155.0(3) . . . . no As1 Fe1 C5 C1 44.6(4) . . . . no C6 C1 C5 Fe1 -125.5(6) . . . . no C6 C1 C5 C4 174.1(6) . . . . no C6 C1 C5 C10 -1.9(10) . . . . no C6 C1 C2 C3 -173.6(6) . . . . no C6 C1 C2 Fe1 126.0(7) . . . . no C2 C1 C5 C4 0.0(7) . . . . no C2 C1 C5 C10 -176.0(6) . . . . no Fe1 C1 C5 C10 123.6(7) . . . . no C6 C1 C2 C7 1.6(11) . . . . no C5 C1 C2 C7 175.5(6) . . . . no C2 C1 C5 Fe1 60.4(5) . . . . no Fe1 C1 C5 C4 -60.4(4) . . . . no Fe1 C1 C2 C3 60.4(5) . . . . no Fe1 C1 C2 C7 -124.5(6) . . . . no C5 C1 C2 C3 0.4(7) . . . . no C5 C1 C2 Fe1 -60.1(5) . . . . no C1 C2 C3 C8 175.4(7) . . . . no C1 C2 C3 C4 -0.6(7) . . . . no C7 C2 C3 Fe1 124.2(6) . . . . no C7 C2 C3 C4 -175.7(6) . . . . no Fe1 C2 C3 C4 60.1(4) . . . . no C1 C2 C3 Fe1 -60.7(5) . . . . no Fe1 C2 C3 C8 -124.0(7) . . . . no C7 C2 C3 C8 0.2(11) . . . . no C2 C3 C4 C9 174.3(6) . . . . no C2 C3 C4 C5 0.6(7) . . . . no Fe1 C3 C4 C5 61.1(4) . . . . no C8 C3 C4 C5 -175.5(7) . . . . no C8 C3 C4 C9 -1.8(11) . . . . no C8 C3 C4 Fe1 123.4(7) . . . . no C2 C3 C4 Fe1 -60.6(4) . . . . no Fe1 C3 C4 C9 -125.1(7) . . . . no Fe1 C4 C5 C1 60.6(4) . . . . no Fe1 C4 C5 C10 -123.4(7) . . . . no C3 C4 C5 Fe1 -61.0(4) . . . . no C3 C4 C5 C1 -0.3(7) . . . . no C3 C4 C5 C10 175.7(6) . . . . no C9 C4 C5 Fe1 125.5(7) . . . . no C9 C4 C5 C1 -173.9(7) . . . . no C9 C4 C5 C10 2.1(11) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Br1 Br2 3.8507(9) . . no Br1 As1 3.6891(9) . . no Br1 As2 3.6165(9) . . no Br1 As4 3.8318(9) . 1_554 no Br1 C11 3.354(6) . 1_554 no Br1 C12 3.499(7) . 1_554 no Br1 C6 3.642(7) . 3_556 no Br2 As3 3.7002(9) . . no Br2 As4 3.8693(9) . . no Br2 As2 3.7627(9) . 3_656 no Br2 As3 3.8381(9) . 3_656 no Br2 Br1 3.8507(9) . . no Br2 Br3 3.8684(9) . . no Br2 C9 3.632(8) . 3_657 no Br2 C8 3.743(9) . 3_656 no Br3 N1 3.550(5) . . no Br3 As1 3.8252(9) . 3_556 no Br3 Br2 3.8684(9) . . no Br3 C12 3.552(6) . 4_554 no Br3 As5 3.7094(9) . . no Br1 H12A 3.0400 . 1_554 no Br1 H6A 3.1900 . 3_556 no Br1 H6B 3.1800 . 3_556 no Br1 H10C 2.9900 . 1_554 no Br2 H9C 3.1000 . 3_657 no Br2 H12C 2.8900 . 4_554 no Br2 H8C 3.1400 . 3_656 no Br2 H12A 3.0000 . 1_554 no Br3 H6C 3.2400 . 2_556 no Br3 H7C 3.0800 . 3_556 no Br3 H10A 3.1000 . 3_557 no Br3 H12B 3.0300 . 4_554 no As1 C6 3.560(7) . . no As1 C7 3.708(7) . . no As1 Br3 3.8252(9) . 3_556 no As2 C7 3.574(7) . . no As2 C10 3.678(7) . 1_554 no As3 C8 3.634(9) . . no As3 Br2 3.8381(9) . 3_656 no As4 Br1 3.8318(9) . 1_556 no As4 C10 3.697(7) . . no As4 C9 3.483(8) . . no As5 C10 3.637(7) . . no As1 H7C 3.2000 . . no As1 H6A 3.1400 . . no As2 H10C 3.0400 . 1_554 no As2 H7B 3.2100 . . no As3 H8B 3.1600 . . no As4 H9A 3.1100 . . no As5 H10B 3.1700 . . no As5 H10B 3.0200 . 3_557 no Fe1 H10B 3.4100 . . no Fe1 H10C 3.4500 . . no N1 Br3 3.550(5) . . no N1 As4 3.393(4) . . no N1 C12 3.357(8) . 4_554 no N1 H12C 2.8400 . 4_554 no C1 As1 3.337(6) . . no C1 As5 3.603(7) . . no C1 C3 2.295(8) . . no C1 C4 2.293(8) . . no C1 C7 2.583(9) . . no C1 C10 2.589(9) . . no C2 As1 3.426(6) . . no C2 As2 3.396(6) . . no C2 C4 2.301(9) . . no C2 C5 2.291(9) . . no C2 C6 2.609(9) . . no C2 C8 2.621(10) . . no C3 As2 3.484(6) . . no C3 As3 3.475(6) . . no C3 C1 2.295(8) . . no C3 C5 2.307(9) . . no C3 C7 2.604(10) . . no C3 C9 2.592(10) . . no C4 As3 3.560(6) . . no C4 As4 3.302(7) . . no C4 C1 2.293(8) . . no C4 C2 2.301(9) . . no C4 C8 2.599(11) . . no C4 C10 2.578(9) . . no C5 As4 3.427(6) . . no C5 As5 3.488(6) . . no C5 C2 2.291(9) . . no C5 C3 2.307(9) . . no C5 C6 2.600(9) . . no C5 C9 2.598(9) . . no C5 C7 3.575(9) . 4_545 no C6 Br1 3.642(7) . 3_556 no C6 C11 3.414(9) . 3_557 no C7 C5 3.575(9) . 4_544 no C8 C12 3.489(10) . 3_657 no C8 Br2 3.743(9) . 3_656 no C9 Br2 3.632(8) . 3_657 no C10 As5 3.637(7) . . no C10 As4 3.697(7) . . no C10 As2 3.678(7) . 1_556 no C11 Br1 3.354(6) . 1_556 no C11 C6 3.414(9) . 3_557 no C12 N1 3.357(8) . 4_555 no C12 Br1 3.499(7) . 1_556 no C12 Br3 3.552(6) . 4_555 no C12 C8 3.489(10) . 3_657 no C5 H7A 2.8600 . 4_545 no C6 H10B 2.8700 . . no C6 H7C 2.9400 . . no C6 H12B 3.0200 . 3_557 no C7 H6A 2.9100 . . no C7 H8C 2.9000 . . no C8 H9B 2.8500 . . no C8 H12A 3.0400 . 3_657 no C8 H7B 2.8800 . . no C9 H10C 2.8700 . . no C9 H8B 2.8500 . . no C10 H9A 2.8700 . . no C10 H6B 2.8300 . . no C11 H8B 3.0800 . 3_657 no C11 H6C 3.0400 . 3_557 no C12 H8B 2.9300 . 3_657 no H6A As1 3.1400 . . no H6A C7 2.9100 . . no H6A H7C 2.3900 . . no H6A Br1 3.1900 . 3_556 no H6A H12B 2.5700 . 3_557 no H6B C10 2.8300 . . no H6B H10B 2.2700 . . no H6B Br1 3.1800 . 3_556 no H6C Br3 3.2400 . 2_546 no H6C C11 3.0400 . 3_557 no H7A C5 2.8600 . 4_544 no H7A H10A 2.4800 . 4_544 no H7B As2 3.2100 . . no H7B C8 2.8800 . . no H7B H8C 2.3000 . . no H7C As1 3.2000 . . no H7C C6 2.9400 . . no H7C H6A 2.3900 . . no H7C Br3 3.0800 . 3_556 no H8B As3 3.1600 . . no H8B C9 2.8500 . . no H8B H9B 2.2800 . . no H8B C11 3.0800 . 3_657 no H8B C12 2.9300 . 3_657 no H8B H12A 2.4100 . 3_657 no H8C C7 2.9000 . . no H8C H7B 2.3000 . . no H8C Br2 3.1400 . 3_656 no H9A As4 3.1100 . . no H9A C10 2.8700 . . no H9A H10C 2.2900 . . no H9B C8 2.8500 . . no H9B H8B 2.2800 . . no H9C Br2 3.1000 . 3_657 no H10A Br3 3.1000 . 3_557 no H10A H7A 2.4800 . 4_545 no H10B As5 3.1700 . . no H10B Fe1 3.4100 . . no H10B C6 2.8700 . . no H10B H6B 2.2700 . . no H10B As5 3.0200 . 3_557 no H10C Br1 2.9900 . 1_556 no H10C As2 3.0400 . 1_556 no H10C Fe1 3.4500 . . no H10C C9 2.8700 . . no H10C H9A 2.2900 . . no H12A Br1 3.0400 . 1_556 no H12A Br2 3.0000 . 1_556 no H12A C8 3.0400 . 3_657 no H12A H8B 2.4100 . 3_657 no H12B C6 3.0200 . 3_557 no H12B H6A 2.5700 . 3_557 no H12B Br3 3.0300 . 4_555 no H12C Br2 2.8900 . 4_555 no H12C N1 2.8400 . 4_555 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C12 H12C Br2 0.9800 2.8900 3.835(6) 162.00 4_555 yes #===END # Attachment 'hfk4.cif.txt' # CIF-file generated for Scheer/Krauss hfk52 R = 0.03 #============================================================================== data_hfk52 _database_code_depnum_ccdc_archive 'CCDC 772395' #TrackingRef 'hfk4.cif.txt' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H15 As5 Cu2 Fe I2' _chemical_formula_structural ? _chemical_formula_sum 'C10 H15 As5 Cu2 Fe I2' _chemical_formula_iupac ? _chemical_formula_weight 946.57 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As -0.9300 1.0051 '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' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4256(6) _cell_length_b 10.9119(8) _cell_length_c 11.4820(9) _cell_angle_alpha 71.256(7) _cell_angle_beta 81.825(6) _cell_angle_gamma 78.273(6) _cell_volume 975.42(13) _cell_formula_units_Z 2 _cell_measurement_temperature 123(1) _cell_measurement_reflns_used 2426 _cell_measurement_theta_min 4.0815 _cell_measurement_theta_max 51.4368 _cell_special_details ; ; _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.223 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 860 _exptl_absorpt_coefficient_mu 42.587 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_T_min 0.22523 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 123(1) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.5431 # number of measured reflections (redundant set) _diffrn_reflns_number 4805 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_sigmaI/netI 0.0677 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 4.08 _diffrn_reflns_theta_max 51.52 _diffrn_reflns_theta_full 51.52 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measured_fraction_theta_full 0.981 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 2111 # number of observed reflections (> n sig(I)) _reflns_number_gt 1547 _reflns_threshold_expression >2\s(i) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_structure_solution 'SIR-97 (Altomare, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SXGRAPH (Farrugia, 1999)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those 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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 2111 _refine_ls_number_parameters 162 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0485 _refine_ls_R_factor_gt 0.0337 _refine_ls_wR_factor_ref 0.0727 _refine_ls_wR_factor_gt 0.0711 _refine_ls_goodness_of_fit_ref 0.941 _refine_ls_restrained_S_all 0.941 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.050 _refine_diff_density_min -1.143 _refine_diff_density_rms 0.211 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags I1 I Uani 0.86241(9) 0.41588(7) 0.14323(7) 1.000 0.0152(3) . . I2 I Uani 0.39129(9) 0.35980(7) 0.14712(7) 1.000 0.0168(3) . . As1 As Uani 0.13702(16) 0.76653(12) 0.09719(12) 1.000 0.0166(5) . . As2 As Uani 0.50246(16) 0.63015(13) 0.29270(13) 1.000 0.0206(5) . . As3 As Uani 0.41295(15) 0.77652(12) 0.10004(12) 1.000 0.0175(5) . . As4 As Uani 0.05238(16) 0.62028(13) 0.29056(12) 1.000 0.0203(5) . . As5 As Uani 0.27498(17) 0.54745(12) 0.41152(12) 1.000 0.0228(5) . . Cu1 Cu Uani 0.1205(2) 0.54018(16) 0.10440(16) 1.000 0.0194(6) . . Cu2 Cu Uani 0.5596(2) 0.55499(16) 0.10266(16) 1.000 0.0206(7) . . Fe1 Fe Uani 0.2304(2) 0.78092(16) 0.28788(16) 1.000 0.0125(7) . . C1 C Uani 0.3152(13) 0.9349(10) 0.3211(11) 1.000 0.0155(19) . . C2 C Uani 0.2507(14) 0.8533(10) 0.4327(11) 1.000 0.0155(19) . . C3 C Uani 0.0852(14) 0.8585(11) 0.4220(11) 1.000 0.0155(19) . . C4 C Uani 0.0478(13) 0.9408(10) 0.3030(11) 1.000 0.0155(19) . . C5 C Uani 0.1931(13) 0.9863(11) 0.2375(11) 1.000 0.0155(19) . . C6 C Uani 0.4863(13) 0.9650(11) 0.2936(11) 1.000 0.025(5) . . C7 C Uani 0.3414(13) 0.7843(10) 0.5439(10) 1.000 0.022(5) . . C8 C Uani -0.0357(13) 0.7942(11) 0.5236(10) 1.000 0.025(5) . . C9 C Uani -0.1145(13) 0.9794(11) 0.2516(11) 1.000 0.028(5) . . C10 C Uani 0.2045(12) 1.0825(10) 0.1122(10) 1.000 0.015(4) . . H6A H Uiso 0.48950 1.04520 0.31370 1.000 0.0380 calc R H6B H Uiso 0.52020 0.97770 0.20590 1.000 0.0380 calc R H6C H Uiso 0.56030 0.89170 0.34350 1.000 0.0380 calc R H7A H Uiso 0.34550 0.84640 0.58840 1.000 0.0330 calc R H7B H Uiso 0.45230 0.74790 0.51870 1.000 0.0330 calc R H7C H Uiso 0.28620 0.71300 0.59780 1.000 0.0330 calc R H8A H Uiso 0.01990 0.71140 0.57640 1.000 0.0380 calc R H8B H Uiso -0.12340 0.77690 0.48660 1.000 0.0380 calc R H8C H Uiso -0.08160 0.85310 0.57340 1.000 0.0380 calc R H9A H Uiso -0.18070 0.91090 0.29280 1.000 0.0410 calc R H9B H Uiso -0.09990 0.99020 0.16280 1.000 0.0410 calc R H9C H Uiso -0.16950 1.06240 0.26530 1.000 0.0410 calc R H10A H Uiso 0.14740 1.05810 0.05640 1.000 0.0220 calc R H10B H Uiso 0.31910 1.08220 0.08120 1.000 0.0220 calc R H10C H Uiso 0.15440 1.17040 0.11630 1.000 0.0220 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 I1 0.0178(5) 0.0172(5) 0.0118(5) -0.0053(4) -0.0026(4) -0.0032(4) I2 0.0220(5) 0.0141(5) 0.0156(5) -0.0062(4) -0.0036(4) -0.0020(4) As1 0.0226(9) 0.0137(8) 0.0150(9) -0.0053(7) -0.0079(7) -0.0004(7) As2 0.0216(9) 0.0231(9) 0.0199(10) -0.0121(7) -0.0087(7) 0.0040(7) As3 0.0208(9) 0.0151(8) 0.0178(10) -0.0075(7) 0.0011(7) -0.0034(7) As4 0.0260(9) 0.0232(9) 0.0179(10) -0.0122(7) 0.0031(7) -0.0114(7) As5 0.0407(10) 0.0146(8) 0.0121(10) -0.0021(7) -0.0054(8) -0.0032(7) Cu1 0.0244(11) 0.0201(10) 0.0176(12) -0.0096(9) -0.0050(9) -0.0037(9) Cu2 0.0257(11) 0.0187(11) 0.0190(12) -0.0090(9) -0.0032(9) -0.0007(9) Fe1 0.0165(12) 0.0112(11) 0.0117(13) -0.0055(9) -0.0019(10) -0.0031(9) C1 0.014(3) 0.011(3) 0.022(4) -0.010(3) -0.002(3) 0.005(3) C2 0.014(3) 0.011(3) 0.022(4) -0.010(3) -0.002(3) 0.005(3) C3 0.014(3) 0.011(3) 0.022(4) -0.010(3) -0.002(3) 0.005(3) C4 0.014(3) 0.011(3) 0.022(4) -0.010(3) -0.002(3) 0.005(3) C5 0.014(3) 0.011(3) 0.022(4) -0.010(3) -0.002(3) 0.005(3) C6 0.021(8) 0.022(8) 0.039(10) -0.015(7) -0.006(7) -0.005(6) C7 0.034(9) 0.018(8) 0.016(9) -0.012(7) 0.000(7) 0.001(6) C8 0.032(9) 0.030(8) 0.023(9) -0.019(7) -0.004(7) -0.007(7) C9 0.029(9) 0.019(8) 0.037(10) -0.008(7) -0.005(7) -0.009(6) C10 0.013(7) 0.016(7) 0.016(9) -0.003(6) -0.004(6) -0.002(6) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I1 Cu2 2.7092(19) . . yes I1 Cu1 2.7022(19) . 1_655 yes I1 Cu1 2.7149(19) . 2_665 yes I2 Cu1 2.6819(19) . . yes I2 Cu2 2.6704(19) . . yes I2 Cu2 2.7141(19) . 2_665 yes As1 As3 2.3548(19) . . yes As1 As4 2.3917(19) . . yes As1 Cu1 2.476(2) . . yes As1 Fe1 2.490(2) . . yes As2 As3 2.3932(19) . . yes As2 As5 2.349(2) . . yes As2 Cu2 2.521(2) . . yes As2 Fe1 2.532(2) . . yes As3 Cu2 2.474(2) . . yes As3 Fe1 2.472(2) . . yes As4 As5 2.346(2) . . yes As4 Cu1 2.512(2) . . yes As4 Fe1 2.519(2) . . yes As5 Fe1 2.467(2) . . yes Fe1 C1 2.111(12) . . yes Fe1 C2 2.097(12) . . yes Fe1 C3 2.113(12) . . yes Fe1 C4 2.114(11) . . yes Fe1 C5 2.095(12) . . yes C1 C2 1.413(17) . . no C1 C5 1.412(16) . . no C1 C6 1.511(16) . . no C2 C3 1.405(17) . . no C2 C7 1.486(16) . . no C3 C4 1.411(17) . . no C3 C8 1.522(16) . . no C4 C5 1.434(16) . . no C4 C9 1.494(16) . . no C5 C10 1.487(16) . . no C6 H6A 0.9800 . . no C6 H6B 0.9800 . . no C6 H6C 0.9800 . . no C7 H7A 0.9800 . . no C7 H7B 0.9800 . . no C7 H7C 0.9800 . . no C8 H8A 0.9800 . . no C8 H8B 0.9800 . . no C8 H8C 0.9800 . . no C9 H9A 0.9800 . . no C9 H9B 0.9800 . . no C9 H9C 0.9800 . . no C10 H10A 0.9800 . . no C10 H10B 0.9800 . . no C10 H10C 0.9800 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cu1 I1 Cu2 120.51(6) 1_655 . . yes Cu1 I1 Cu2 81.84(6) 2_665 . . yes Cu1 I1 Cu1 87.76(6) 1_655 . 2_665 yes Cu1 I2 Cu2 88.44(6) . . . yes Cu1 I2 Cu2 82.36(6) . . 2_665 yes Cu2 I2 Cu2 75.99(6) . . 2_665 yes As3 As1 As4 107.97(7) . . . yes As3 As1 Cu1 107.53(7) . . . yes As3 As1 Fe1 61.30(6) . . . yes As4 As1 Cu1 62.10(6) . . . yes As4 As1 Fe1 62.09(6) . . . yes Cu1 As1 Fe1 113.75(8) . . . yes As3 As2 As5 107.60(7) . . . yes As3 As2 Cu2 60.39(6) . . . yes As3 As2 Fe1 60.19(6) . . . yes As5 As2 Cu2 109.40(8) . . . yes As5 As2 Fe1 60.58(6) . . . yes Cu2 As2 Fe1 110.36(8) . . . yes As1 As3 As2 107.66(7) . . . yes As1 As3 Cu2 104.78(7) . . . yes As1 As3 Fe1 62.04(6) . . . yes As2 As3 Cu2 62.37(6) . . . yes As2 As3 Fe1 62.68(6) . . . yes Cu2 As3 Fe1 113.99(8) . . . yes As1 As4 As5 107.57(7) . . . yes As1 As4 Cu1 60.60(6) . . . yes As1 As4 Fe1 60.87(6) . . . yes As5 As4 Cu1 109.06(8) . . . yes As5 As4 Fe1 60.82(6) . . . yes Cu1 As4 Fe1 111.52(8) . . . yes As2 As5 As4 108.88(7) . . . yes As2 As5 Fe1 63.37(6) . . . yes As4 As5 Fe1 63.06(6) . . . yes I2 Cu1 As1 117.54(8) . . . yes I2 Cu1 As4 106.45(7) . . . yes I1 Cu1 I2 108.80(7) 1_455 . . yes I1 Cu1 I2 96.97(6) 2_665 . . yes As1 Cu1 As4 57.30(6) . . . yes I1 Cu1 As1 131.06(8) 1_455 . . yes I1 Cu1 As1 96.85(7) 2_665 . . yes I1 Cu1 As4 96.06(7) 1_455 . . yes I1 Cu1 As4 151.00(8) 2_665 . . yes I1 Cu1 I1 92.24(6) 1_455 . 2_665 yes I1 Cu2 I2 100.28(6) . . . yes I1 Cu2 As2 98.97(7) . . . yes I1 Cu2 As3 137.19(8) . . . yes I1 Cu2 I2 96.34(6) . . 2_665 yes I2 Cu2 As2 105.61(7) . . . yes I2 Cu2 As3 119.37(8) . . . yes I2 Cu2 I2 104.01(6) . . 2_665 yes As2 Cu2 As3 57.24(6) . . . yes I2 Cu2 As2 143.43(8) 2_665 . . yes I2 Cu2 As3 89.51(7) 2_665 . . yes As1 Fe1 As2 99.51(8) . . . yes As1 Fe1 As3 56.66(6) . . . yes As1 Fe1 As4 57.04(6) . . . yes As1 Fe1 As5 100.92(8) . . . yes As1 Fe1 C1 130.6(3) . . . yes As1 Fe1 C2 160.1(3) . . . yes As1 Fe1 C3 126.1(3) . . . yes As1 Fe1 C4 94.9(3) . . . yes As1 Fe1 C5 96.3(3) . . . yes As2 Fe1 As3 57.13(6) . . . yes As2 Fe1 As4 98.27(8) . . . yes As2 Fe1 As5 56.04(6) . . . yes As2 Fe1 C1 96.5(3) . . . yes As2 Fe1 C2 99.0(3) . . . yes As2 Fe1 C3 132.5(3) . . . yes As2 Fe1 C4 161.6(3) . . . yes As2 Fe1 C5 126.3(3) . . . yes As3 Fe1 As4 100.56(8) . . . yes As3 Fe1 As5 101.57(8) . . . yes As3 Fe1 C1 96.5(3) . . . yes As3 Fe1 C2 130.7(3) . . . yes As3 Fe1 C3 158.6(3) . . . yes As3 Fe1 C4 124.6(3) . . . yes As3 Fe1 C5 92.4(3) . . . yes As4 Fe1 As5 56.13(6) . . . yes As4 Fe1 C1 161.7(3) . . . yes As4 Fe1 C2 126.9(3) . . . yes As4 Fe1 C3 96.7(3) . . . yes As4 Fe1 C4 99.2(3) . . . yes As4 Fe1 C5 132.7(3) . . . yes As5 Fe1 C1 126.4(3) . . . yes As5 Fe1 C2 95.5(3) . . . yes As5 Fe1 C3 98.5(3) . . . yes As5 Fe1 C4 132.1(3) . . . yes As5 Fe1 C5 162.0(3) . . . yes C1 Fe1 C2 39.2(5) . . . yes C1 Fe1 C3 65.3(5) . . . yes C1 Fe1 C4 65.3(4) . . . yes C1 Fe1 C5 39.2(4) . . . yes C2 Fe1 C3 39.0(5) . . . yes C2 Fe1 C4 65.6(5) . . . yes C2 Fe1 C5 66.6(5) . . . yes C3 Fe1 C4 39.0(5) . . . yes C3 Fe1 C5 66.5(5) . . . yes C4 Fe1 C5 39.8(4) . . . yes Fe1 C1 C2 69.9(7) . . . yes Fe1 C1 C5 69.8(7) . . . yes Fe1 C1 C6 127.0(8) . . . yes C2 C1 C5 109.1(10) . . . no C2 C1 C6 126.4(11) . . . no C5 C1 C6 124.5(10) . . . no Fe1 C2 C1 70.9(7) . . . yes Fe1 C2 C3 71.1(7) . . . yes Fe1 C2 C7 127.3(8) . . . yes C1 C2 C3 107.9(10) . . . no C1 C2 C7 124.9(11) . . . no C3 C2 C7 127.0(11) . . . no Fe1 C3 C2 69.9(7) . . . yes Fe1 C3 C4 70.5(7) . . . yes Fe1 C3 C8 128.3(9) . . . yes C2 C3 C4 108.1(10) . . . no C2 C3 C8 126.1(11) . . . no C4 C3 C8 125.7(11) . . . no Fe1 C4 C3 70.5(7) . . . yes Fe1 C4 C5 69.4(7) . . . yes Fe1 C4 C9 127.2(8) . . . yes C3 C4 C5 108.4(10) . . . no C3 C4 C9 127.3(11) . . . no C5 C4 C9 124.3(10) . . . no Fe1 C5 C1 71.0(7) . . . yes Fe1 C5 C4 70.8(7) . . . yes Fe1 C5 C10 128.9(8) . . . yes C1 C5 C4 106.3(10) . . . no C1 C5 C10 127.4(10) . . . no C4 C5 C10 125.8(10) . . . no C1 C6 H6A 109.00 . . . no C1 C6 H6B 110.00 . . . no C1 C6 H6C 109.00 . . . no H6A C6 H6B 109.00 . . . no H6A C6 H6C 109.00 . . . no H6B C6 H6C 109.00 . . . no C2 C7 H7A 109.00 . . . no C2 C7 H7B 109.00 . . . no C2 C7 H7C 109.00 . . . no H7A C7 H7B 110.00 . . . no H7A C7 H7C 110.00 . . . no H7B C7 H7C 109.00 . . . no C3 C8 H8A 110.00 . . . no C3 C8 H8B 110.00 . . . no C3 C8 H8C 109.00 . . . no H8A C8 H8B 110.00 . . . no H8A C8 H8C 109.00 . . . no H8B C8 H8C 109.00 . . . no C4 C9 H9A 110.00 . . . no C4 C9 H9B 109.00 . . . no C4 C9 H9C 110.00 . . . no H9A C9 H9B 109.00 . . . no H9A C9 H9C 109.00 . . . no H9B C9 H9C 109.00 . . . no C5 C10 H10A 109.00 . . . no C5 C10 H10B 109.00 . . . no C5 C10 H10C 110.00 . . . no H10A C10 H10B 109.00 . . . no H10A C10 H10C 109.00 . . . no H10B C10 H10C 110.00 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu2 I1 Cu1 As1 21.92(13) 1_455 1_455 . . no Cu2 I1 Cu1 As4 73.01(8) 1_455 1_455 . . no Cu2 I1 Cu1 I2 -12.01(6) 2_665 2_665 . . no Cu2 I1 Cu1 As1 106.92(7) 2_665 2_665 . . no Cu2 I1 Cu1 As4 131.98(17) 2_665 2_665 . . no Cu1 I1 Cu2 I2 176.19(6) 1_655 . . . no Cu1 I1 Cu2 I2 93.68(6) 2_665 . . . no Cu1 I1 Cu2 As2 -76.02(8) 1_655 . . . no Cu1 I1 Cu2 As2 -158.54(7) 2_665 . . . no Cu1 I1 Cu2 As3 -25.50(14) 1_655 . . . no Cu1 I1 Cu2 As3 -108.01(12) 2_665 . . . no Cu1 I1 Cu2 I2 70.66(8) 1_655 . . 2_665 no Cu1 I1 Cu2 I2 -11.85(6) 2_665 . . 2_665 no Cu2 I1 Cu1 I2 -177.31(6) 1_455 1_455 . . no Cu2 I2 Cu2 I1 -99.26(6) 2_665 . . . no Cu1 I2 Cu2 As2 75.80(7) . . . . no Cu1 I2 Cu2 I1 178.23(6) . . . . no Cu1 I2 Cu2 As3 14.97(9) . . . . no Cu2 I2 Cu2 As3 97.48(9) 2_665 . . . no Cu1 I2 Cu2 I2 -82.51(7) . . . 2_665 no Cu2 I2 Cu2 I2 0.00(6) 2_665 . . 2_665 no Cu2 I2 Cu1 I1 -177.18(7) . . . 1_455 no Cu2 I2 Cu1 I1 106.75(7) 2_665 . . 1_455 no Cu2 I2 Cu1 I1 88.05(6) . . . 2_665 no Cu2 I2 Cu1 I1 11.98(6) 2_665 . . 2_665 no Cu2 I2 Cu1 As1 -13.45(9) . . . . no Cu2 I2 Cu1 As1 -89.52(8) 2_665 . . . no Cu2 I2 Cu1 As4 -74.67(8) . . . . no Cu1 I2 Cu2 I1 11.99(6) 2_665 2_665 . . no Cu2 I2 Cu2 I1 102.28(6) 2_665 2_665 . . no Cu1 I2 Cu2 I2 -90.30(7) 2_665 2_665 . . no Cu2 I2 Cu2 As2 158.31(8) 2_665 . . . no Cu2 I2 Cu2 I2 0.00(6) 2_665 2_665 . . no Cu1 I2 Cu2 As2 126.39(14) 2_665 2_665 . . no Cu2 I2 Cu2 As2 -143.32(14) 2_665 2_665 . . no Cu2 I2 Cu1 As4 -150.74(8) 2_665 . . . no Cu2 I2 Cu2 As3 -120.22(7) 2_665 2_665 . . no Cu1 I2 Cu2 As3 149.48(7) 2_665 2_665 . . no Cu1 As1 Fe1 As2 57.98(10) . . . . no As4 As1 Fe1 As3 133.47(8) . . . . no Cu1 As1 Fe1 As4 -35.75(8) . . . . no As3 As1 Fe1 As5 -96.75(8) . . . . no As3 As1 Fe1 As4 -133.47(8) . . . . no As4 As1 Fe1 As2 93.74(8) . . . . no Cu1 As1 Fe1 As5 0.97(10) . . . . no As3 As1 Fe1 C1 67.4(4) . . . . no Cu1 As1 Fe1 As3 97.72(8) . . . . no As3 As1 Cu1 I2 8.91(10) . . . . no As4 As1 Cu1 I2 -92.56(8) . . . . no Fe1 As1 Cu1 I2 -56.81(11) . . . . no As4 As1 Fe1 As5 36.73(7) . . . . no As3 As1 Fe1 As2 -39.74(6) . . . . no Cu1 As1 As3 Cu2 1.65(9) . . . . no Cu1 As1 As3 Fe1 -107.97(8) . . . . no Fe1 As1 As3 As2 44.42(7) . . . . no Fe1 As1 As3 Cu2 109.63(8) . . . . no As3 As1 As4 As5 1.65(9) . . . . no As3 As1 As4 Cu1 -100.76(8) . . . . no As3 As1 As4 Fe1 42.00(7) . . . . no Cu1 As1 As4 As5 102.40(8) . . . . no Cu1 As1 As4 Fe1 142.76(8) . . . . no Fe1 As1 As4 As5 -40.36(7) . . . . no Fe1 As1 As4 Cu1 -142.76(8) . . . . no As4 As1 As3 As2 2.03(9) . . . . no As4 As1 As3 Cu2 67.24(9) . . . . no As4 As1 As3 Fe1 -42.39(7) . . . . no Cu1 As1 As3 As2 -63.56(9) . . . . no Fe1 As1 Cu1 I1 -158.38(7) . . . 2_665 no Cu1 As1 Fe1 C3 -108.1(4) . . . . no As3 As1 Fe1 C4 128.7(3) . . . . no As4 As1 Fe1 C4 -97.8(3) . . . . no Cu1 As1 Fe1 C4 -133.6(3) . . . . no As3 As1 Fe1 C5 88.7(3) . . . . no As4 As1 Fe1 C5 -137.8(3) . . . . no Cu1 As1 Fe1 C5 -173.6(3) . . . . no As4 As1 Fe1 C3 -72.4(4) . . . . no As3 As1 Cu1 As4 101.47(8) . . . . no Fe1 As1 Cu1 As4 35.75(8) . . . . no As4 As1 Cu1 I1 66.85(10) . . . 1_455 no Fe1 As1 Cu1 I1 102.60(11) . . . 1_455 no As3 As1 Cu1 I1 -92.66(7) . . . 2_665 no As4 As1 Cu1 I1 165.88(8) . . . 2_665 no As3 As1 Fe1 C3 154.1(4) . . . . no As3 As1 Cu1 I1 168.32(8) . . . 1_455 no As4 As1 Fe1 C1 -159.2(4) . . . . no Cu1 As1 Fe1 C1 165.1(4) . . . . no As3 As2 As5 As4 6.03(10) . . . . no As3 As2 As5 Fe1 -38.97(7) . . . . no Cu2 As2 As5 As4 -58.00(9) . . . . no As5 As2 Fe1 C5 158.1(4) . . . . no As5 As2 Cu2 As3 99.70(8) . . . . no Cu2 As2 Fe1 C5 -100.5(4) . . . . no Fe1 As2 Cu2 I2 62.64(15) . . . 2_665 no Cu2 As2 As5 Fe1 -103.00(8) . . . . no Fe1 As2 As5 As4 45.00(7) . . . . no Cu2 As2 Fe1 C3 169.3(5) . . . . no As3 As2 Fe1 C5 -65.6(4) . . . . no Fe1 As2 As3 Cu2 -141.89(8) . . . . no Fe1 As2 As3 As1 -44.09(7) . . . . no As3 As2 Cu2 I1 141.41(8) . . . . no As5 As2 Cu2 I1 -118.89(7) . . . . no Fe1 As2 Cu2 I1 176.25(7) . . . . no As3 As2 Cu2 I2 -115.20(8) . . . . no As5 As2 Cu2 I2 -15.50(9) . . . . no Fe1 As2 Cu2 I2 -80.36(9) . . . . no As3 As2 Fe1 As1 39.48(6) . . . . no Fe1 As2 Cu2 As3 34.83(7) . . . . no As3 As2 Cu2 I2 27.80(12) . . . 2_665 no As5 As2 Cu2 I2 127.51(12) . . . 2_665 no As5 As2 As3 As1 -4.95(9) . . . . no As5 As2 As3 Cu2 -102.74(8) . . . . no As5 As2 As3 Fe1 39.15(7) . . . . no Cu2 As2 As3 As1 97.80(8) . . . . no Cu2 As2 As3 Fe1 141.89(8) . . . . no Cu2 As2 Fe1 As5 101.39(8) . . . . no As3 As2 Fe1 C1 -93.6(3) . . . . no As5 As2 Fe1 C1 130.1(3) . . . . no Cu2 As2 Fe1 C1 -128.5(3) . . . . no As3 As2 Fe1 C2 -133.1(3) . . . . no As5 As2 Fe1 C2 90.6(3) . . . . no Cu2 As2 Fe1 C2 -168.0(3) . . . . no As3 As2 Fe1 C3 -155.8(5) . . . . no As5 As2 Fe1 C3 68.0(5) . . . . no Cu2 As2 Fe1 As1 4.57(10) . . . . no As5 As2 Fe1 As3 -136.30(8) . . . . no Cu2 As2 Fe1 As3 -34.91(7) . . . . no As3 As2 Fe1 As4 97.27(7) . . . . no As5 As2 Fe1 As4 -39.03(6) . . . . no Cu2 As2 Fe1 As4 62.36(9) . . . . no As3 As2 Fe1 As5 136.30(8) . . . . no As5 As2 Fe1 As1 -96.82(8) . . . . no Fe1 As3 Cu2 I2 53.42(11) . . . . no As1 As3 Cu2 As2 -102.47(7) . . . . no Fe1 As3 Cu2 As2 -36.88(8) . . . . no As1 As3 Cu2 I2 93.67(7) . . . 2_665 no As2 As3 Cu2 I2 -163.87(7) . . . 2_665 no Fe1 As3 Cu2 I2 159.26(7) . . . 2_665 no As2 As3 Cu2 I2 90.30(8) . . . . no As1 As3 Fe1 C1 -135.1(3) . . . . no As2 As3 Fe1 C1 93.5(3) . . . . no As2 As3 Fe1 As1 -131.35(8) . . . . no As1 As3 Cu2 I1 -167.52(10) . . . . no As2 As3 Cu2 I1 -65.05(11) . . . . no Fe1 As3 Cu2 I1 -101.93(12) . . . . no As1 As3 Cu2 I2 -12.17(10) . . . . no As2 As3 Fe1 C4 157.9(4) . . . . no Cu2 As3 Fe1 C4 -165.4(4) . . . . no As1 As3 Fe1 C5 -96.0(3) . . . . no As2 As3 Fe1 C5 132.7(3) . . . . no Cu2 As3 Fe1 C5 169.4(3) . . . . no As1 As3 Fe1 As5 95.56(8) . . . . no As2 As3 Fe1 As5 -35.80(7) . . . . no Cu2 As3 Fe1 As5 0.96(10) . . . . no As1 As3 Fe1 As2 131.35(8) . . . . no Cu2 As3 Fe1 As2 36.76(8) . . . . no Cu2 As3 Fe1 C1 130.3(3) . . . . no As1 As3 Fe1 C2 -156.8(4) . . . . no As2 As3 Fe1 C2 71.9(4) . . . . no Cu2 As3 Fe1 C2 108.7(4) . . . . no Cu2 As3 Fe1 As1 -94.59(8) . . . . no As1 As3 Fe1 C3 -104.8(9) . . . . no As2 As3 Fe1 C3 123.8(9) . . . . no As1 As3 Fe1 As4 38.27(6) . . . . no As2 As3 Fe1 As4 -93.08(8) . . . . no Cu2 As3 Fe1 As4 -56.32(10) . . . . no Cu2 As3 Fe1 C3 160.6(9) . . . . no As1 As3 Fe1 C4 -70.8(4) . . . . no As1 As4 Cu1 I1 -135.80(8) . . . 1_455 no Fe1 As4 Cu1 I1 -64.61(19) . . . 2_665 no As5 As4 Cu1 I1 124.31(7) . . . 1_455 no As5 As4 Cu1 I1 -129.88(15) . . . 2_665 no Cu1 As4 As5 As2 59.41(9) . . . . no Cu1 As4 As5 Fe1 104.57(8) . . . . no Fe1 As4 As5 As2 -45.16(7) . . . . no Fe1 As4 Cu1 I1 -170.42(7) . . . 1_455 no As1 As4 Cu1 I1 -29.99(16) . . . 2_665 no As1 As4 As5 As2 -4.78(10) . . . . no As1 As4 As5 Fe1 40.38(7) . . . . no As1 As4 Cu1 I2 112.54(8) . . . . no As5 As4 Cu1 I2 12.65(9) . . . . no Fe1 As4 Cu1 I2 77.92(9) . . . . no As5 As4 Cu1 As1 -99.89(8) . . . . no Fe1 As4 Cu1 As1 -34.62(8) . . . . no As5 As4 Fe1 As1 135.00(8) . . . . no Cu1 As4 Fe1 As1 34.52(7) . . . . no As1 As4 Fe1 As2 -96.02(8) . . . . no As5 As4 Fe1 As2 38.98(6) . . . . no Cu1 As4 Fe1 As2 -61.49(9) . . . . no As1 As4 Fe1 As3 -38.08(7) . . . . no As5 As4 Fe1 As3 96.92(8) . . . . no Cu1 As4 Fe1 As3 -3.56(10) . . . . no As1 As4 Fe1 As5 -135.00(8) . . . . no Cu1 As4 Fe1 As5 -100.48(8) . . . . no As1 As4 Fe1 C2 156.2(4) . . . . no As5 As4 Fe1 C2 -68.8(4) . . . . no Cu1 As4 Fe1 C2 -169.3(4) . . . . no As1 As4 Fe1 C3 129.2(3) . . . . no As5 As4 Fe1 C3 -95.8(3) . . . . no Cu1 As4 Fe1 C3 163.7(3) . . . . no As1 As4 Fe1 C4 89.9(3) . . . . no As5 As4 Fe1 C4 -135.1(3) . . . . no Cu1 As4 Fe1 C4 124.4(3) . . . . no As1 As4 Fe1 C5 65.2(5) . . . . no As5 As4 Fe1 C5 -159.8(5) . . . . no Cu1 As4 Fe1 C5 99.7(5) . . . . no As2 As5 Fe1 As1 94.19(8) . . . . no As4 As5 Fe1 As1 -37.18(7) . . . . no As4 As5 Fe1 As2 -131.37(8) . . . . no As2 As5 Fe1 As3 36.32(7) . . . . no As4 As5 Fe1 As3 -95.05(8) . . . . no As2 As5 Fe1 As4 131.37(8) . . . . no As2 As5 Fe1 C1 -70.8(4) . . . . no As4 As5 Fe1 C1 157.8(4) . . . . no As2 As5 Fe1 C2 -97.1(3) . . . . no As4 As5 Fe1 C2 131.5(3) . . . . no As2 As5 Fe1 C3 -136.3(3) . . . . no As4 As5 Fe1 C3 92.3(3) . . . . no As2 As5 Fe1 C4 -158.9(4) . . . . no As4 As5 Fe1 C4 69.8(4) . . . . no As1 Fe1 C1 C2 155.3(6) . . . . no As2 Fe1 C1 C2 -96.2(6) . . . . no As3 Fe1 C1 C2 -153.8(6) . . . . no As5 Fe1 C1 C2 -44.2(8) . . . . no C3 Fe1 C1 C2 37.9(7) . . . . no C4 Fe1 C1 C2 81.0(7) . . . . no C5 Fe1 C1 C2 120.5(10) . . . . no As1 Fe1 C1 C5 34.9(8) . . . . no As2 Fe1 C1 C5 143.3(6) . . . . no As3 Fe1 C1 C5 85.8(6) . . . . no As5 Fe1 C1 C5 -164.7(6) . . . . no C2 Fe1 C1 C5 -120.5(10) . . . . no C3 Fe1 C1 C5 -82.6(7) . . . . no C4 Fe1 C1 C5 -39.4(7) . . . . no As1 Fe1 C1 C6 -83.7(10) . . . . no As2 Fe1 C1 C6 24.7(10) . . . . no As3 Fe1 C1 C6 -32.8(10) . . . . no As5 Fe1 C1 C6 76.8(11) . . . . no C2 Fe1 C1 C6 120.9(13) . . . . no C3 Fe1 C1 C6 158.9(12) . . . . no C4 Fe1 C1 C6 -158.0(12) . . . . no C5 Fe1 C1 C6 -118.6(13) . . . . no C1 Fe1 C5 C10 123.2(13) . . . . no C2 Fe1 C5 C10 159.7(11) . . . . no C3 Fe1 C5 C10 -157.7(11) . . . . no C4 Fe1 C5 C10 -121.0(13) . . . . no C1 Fe1 C3 C8 -158.8(12) . . . . no C2 Fe1 C3 C8 -120.7(13) . . . . no C4 Fe1 C3 C8 120.6(13) . . . . no C5 Fe1 C3 C8 158.1(12) . . . . no As2 Fe1 C2 C3 -153.2(6) . . . . no As3 Fe1 C2 C3 152.9(6) . . . . no As4 Fe1 C2 C3 -45.7(8) . . . . no As5 Fe1 C2 C3 -96.8(7) . . . . no C1 Fe1 C2 C3 117.5(10) . . . . no C4 Fe1 C2 C3 37.3(7) . . . . no C5 Fe1 C2 C3 81.1(7) . . . . no As1 Fe1 C3 C2 -161.5(5) . . . . no As2 Fe1 C2 C1 89.3(6) . . . . no As3 Fe1 C2 C1 35.4(8) . . . . no As4 Fe1 C2 C1 -163.2(5) . . . . no As5 Fe1 C2 C1 145.7(6) . . . . no C3 Fe1 C2 C1 -117.5(10) . . . . no C4 Fe1 C2 C1 -80.2(7) . . . . no C5 Fe1 C2 C1 -36.4(7) . . . . no C5 Fe1 C4 C9 118.0(13) . . . . no As1 Fe1 C3 C4 -42.8(8) . . . . no As2 Fe1 C3 C4 155.9(5) . . . . no As3 Fe1 C3 C4 47.1(13) . . . . no As4 Fe1 C3 C4 -96.5(6) . . . . no As5 Fe1 C3 C4 -153.1(6) . . . . no C1 Fe1 C3 C4 80.6(7) . . . . no As2 Fe1 C2 C7 -30.6(10) . . . . no As3 Fe1 C2 C7 -84.5(11) . . . . no As4 Fe1 C2 C7 76.9(11) . . . . no As5 Fe1 C2 C7 25.9(10) . . . . no C1 Fe1 C2 C7 -119.9(13) . . . . no C3 Fe1 C2 C7 122.6(13) . . . . no C4 Fe1 C2 C7 160.0(12) . . . . no C5 Fe1 C2 C7 -156.3(12) . . . . no C5 Fe1 C3 C2 -81.3(7) . . . . no C2 Fe1 C4 C3 -37.3(7) . . . . no C5 Fe1 C4 C3 -119.5(10) . . . . no As1 Fe1 C4 C5 -93.9(6) . . . . no As3 Fe1 C4 C5 -41.6(8) . . . . no As4 Fe1 C4 C5 -151.3(6) . . . . no As5 Fe1 C4 C5 156.6(5) . . . . no C2 Fe1 C3 C4 118.7(10) . . . . no C5 Fe1 C3 C4 37.4(7) . . . . no As2 Fe1 C3 C2 37.2(8) . . . . no As3 Fe1 C3 C2 -71.6(12) . . . . no As4 Fe1 C3 C2 144.8(6) . . . . no As5 Fe1 C3 C2 88.2(7) . . . . no C1 Fe1 C3 C2 -38.1(7) . . . . no C4 Fe1 C3 C2 -118.7(10) . . . . no C3 Fe1 C4 C9 -122.5(13) . . . . no C3 Fe1 C5 C1 79.1(7) . . . . no C4 Fe1 C5 C1 115.8(10) . . . . no As1 Fe1 C5 C4 90.1(6) . . . . no As2 Fe1 C5 C4 -163.2(5) . . . . no As3 Fe1 C5 C4 146.8(6) . . . . no As4 Fe1 C5 C4 40.1(8) . . . . no C1 Fe1 C4 C5 38.9(7) . . . . no C2 Fe1 C4 C5 82.2(7) . . . . no As1 Fe1 C3 C8 77.8(11) . . . . no As2 Fe1 C3 C8 -83.5(11) . . . . no As3 Fe1 C3 C8 167.7(6) . . . . no As4 Fe1 C3 C8 24.2(10) . . . . no As5 Fe1 C3 C8 -32.5(10) . . . . no C2 Fe1 C4 C9 -159.8(12) . . . . no C1 Fe1 C4 C3 -80.6(7) . . . . no C2 Fe1 C5 C4 -79.3(7) . . . . no C3 Fe1 C4 C5 119.5(10) . . . . no As1 Fe1 C5 C1 -154.1(6) . . . . no As1 Fe1 C4 C3 146.6(6) . . . . no As3 Fe1 C4 C3 -161.1(6) . . . . no As4 Fe1 C4 C3 89.2(7) . . . . no C1 Fe1 C5 C4 -115.8(10) . . . . no C2 Fe1 C5 C1 36.4(7) . . . . no As4 Fe1 C5 C1 155.9(5) . . . . no C3 Fe1 C5 C4 -36.7(7) . . . . no As1 Fe1 C4 C9 24.1(10) . . . . no As3 Fe1 C4 C9 76.4(10) . . . . no As4 Fe1 C4 C9 -33.3(10) . . . . no As5 Fe1 C4 C3 37.1(8) . . . . no C1 Fe1 C4 C9 156.9(12) . . . . no As4 Fe1 C5 C10 -80.9(11) . . . . no As2 Fe1 C5 C10 75.8(10) . . . . no As5 Fe1 C4 C9 -85.4(11) . . . . no As1 Fe1 C5 C10 -30.9(10) . . . . no As3 Fe1 C5 C10 25.8(10) . . . . no As3 Fe1 C5 C1 -97.4(6) . . . . no As2 Fe1 C5 C1 -47.4(8) . . . . no C2 C1 C5 C10 176.2(11) . . . . no C2 C1 C5 C4 3.5(13) . . . . no C5 C1 C2 C3 -3.0(14) . . . . no C2 C1 C5 Fe1 -58.9(8) . . . . no C6 C1 C5 C4 -176.0(11) . . . . no C6 C1 C2 Fe1 -121.7(12) . . . . no C6 C1 C5 Fe1 121.6(11) . . . . no C6 C1 C2 C7 1.1(19) . . . . no C6 C1 C2 C3 176.5(11) . . . . no Fe1 C1 C2 C7 122.8(11) . . . . no C5 C1 C2 Fe1 58.9(8) . . . . no C6 C1 C5 C10 -3.3(19) . . . . no C5 C1 C2 C7 -178.4(11) . . . . no Fe1 C1 C5 C10 -125.0(13) . . . . no Fe1 C1 C5 C4 62.4(8) . . . . no Fe1 C1 C2 C3 -61.9(8) . . . . no C7 C2 C3 Fe1 -123.0(12) . . . . no C1 C2 C3 C8 -175.0(11) . . . . no C7 C2 C3 C4 176.6(11) . . . . no C1 C2 C3 C4 1.3(14) . . . . no C7 C2 C3 C8 0(2) . . . . no Fe1 C2 C3 C4 -60.4(8) . . . . no C1 C2 C3 Fe1 61.7(8) . . . . no Fe1 C2 C3 C8 123.3(12) . . . . no C2 C3 C4 Fe1 60.0(8) . . . . no Fe1 C3 C4 C9 122.4(12) . . . . no C8 C3 C4 C9 -1(2) . . . . no C2 C3 C4 C5 0.9(14) . . . . no C2 C3 C4 C9 -177.6(11) . . . . no C8 C3 C4 Fe1 -123.7(12) . . . . no C8 C3 C4 C5 177.1(11) . . . . no Fe1 C3 C4 C5 -59.2(8) . . . . no Fe1 C4 C5 C1 -62.5(8) . . . . no Fe1 C4 C5 C10 124.7(12) . . . . no C3 C4 C5 Fe1 59.9(8) . . . . no C3 C4 C5 C1 -2.7(13) . . . . no C3 C4 C5 C10 -175.5(11) . . . . no C9 C4 C5 Fe1 -121.6(11) . . . . no C9 C4 C5 C1 175.8(11) . . . . no C9 C4 C5 C10 3.0(19) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag I1 As2 3.9782(17) . . no I1 As4 3.8787(16) . 1_655 no I1 As1 3.8866(16) . 2_665 no I1 I1 3.9045(11) . 2_765 no I2 C10 3.833(11) . 1_545 no I2 As3 3.6567(16) . 2_665 no I1 H8A 3.2800 . 2_666 no I1 H7C 3.0600 . 2_666 no I1 H10C 3.3100 . 1_645 no I2 H10C 3.2800 . 1_545 no I2 H6A 3.3500 . 1_545 no As1 C9 3.551(12) . . no As1 C10 3.667(11) . . no As2 C6 3.632(12) . . no As2 As5 3.861(2) . 2_666 no As3 C10 3.478(11) . . no As3 C6 3.660(12) . . no As4 C8 3.666(12) . . no As5 As2 3.861(2) . 2_666 no As5 C7 3.558(11) . . no As1 H10A 3.1100 . 2_575 no As1 H10A 3.0800 . . no As1 H9B 3.0500 . . no As2 H6C 3.2300 . . no As2 H7B 3.1900 . . no As3 H10B 3.1300 . 2_675 no As3 H10B 3.2100 . . no As3 H6B 3.1500 . . no As5 H7C 3.2300 . . no Fe1 H10A 3.3500 . . no Fe1 H10B 3.5300 . . no C1 As2 3.475(11) . . no C1 As3 3.428(12) . . no C1 C3 2.278(17) . . no C1 C4 2.278(16) . . no C1 C7 2.570(16) . . no C1 C10 2.600(16) . . no C2 As2 3.530(12) . . no C2 As5 3.387(11) . . no C2 C4 2.280(17) . . no C2 C5 2.302(17) . . no C2 C6 2.609(17) . . no C2 C8 2.610(17) . . no C3 As4 3.470(12) . . no C3 As5 3.478(12) . . no C3 C1 2.278(17) . . no C3 C5 2.308(17) . . no C3 C7 2.587(16) . . no C3 C9 2.603(17) . . no C4 As1 3.401(12) . . no C4 As4 3.538(11) . . no C4 C1 2.278(16) . . no C4 C2 2.280(17) . . no C4 C8 2.611(16) . . no C4 C10 2.601(16) . . no C5 C2 2.302(17) . . no C5 As1 3.425(12) . . no C5 As3 3.306(12) . . no C5 C9 2.589(16) . . no C5 C3 2.308(17) . . no C5 C6 2.587(16) . . no C6 C9 3.358(16) . 1_655 no C9 C6 3.358(16) . 1_455 no C10 As3 3.478(11) . . no C10 I2 3.833(11) . 1_565 no C10 As1 3.667(11) . . no C4 H8C 3.1000 . 2_576 no C6 H9A 2.7500 . 1_655 no C6 H10B 2.7900 . . no C6 H7B 2.9200 . . no C7 H6C 2.8300 . . no C7 H8A 2.9200 . . no C8 H7C 2.8400 . . no C8 H9A 2.8700 . . no C9 H6C 3.0200 . 1_455 no C9 H8B 2.8900 . . no C9 H10A 2.9600 . . no C10 H6B 2.8900 . . no C10 H9B 2.8600 . . no H6A I2 3.3500 . 1_565 no H6A H7A 2.5600 . 2_676 no H6B As3 3.1500 . . no H6B C10 2.8900 . . no H6B H10B 2.2500 . . no H6C As2 3.2300 . . no H6C C7 2.8300 . . no H6C C9 3.0200 . 1_655 no H6C H7B 2.3200 . . no H6C H9A 2.2100 . 1_655 no H7A H6A 2.5600 . 2_676 no H7A H9C 2.4000 . 2_576 no H7B As2 3.1900 . . no H7B C6 2.9200 . . no H7B H6C 2.3200 . . no H7C As5 3.2300 . . no H7C C8 2.8400 . . no H7C H8A 2.3000 . . no H7C I1 3.0600 . 2_666 no H8A C7 2.9200 . . no H8A H7C 2.3000 . . no H8A I1 3.2800 . 2_666 no H8B C9 2.8900 . . no H8B H9A 2.2900 . . no H8C C4 3.1000 . 2_576 no H9A C6 2.7500 . 1_455 no H9A C8 2.8700 . . no H9A H6C 2.2100 . 1_455 no H9A H8B 2.2900 . . no H9B As1 3.0500 . . no H9B C10 2.8600 . . no H9B H10A 2.3900 . . no H9C H7A 2.4000 . 2_576 no H10A As1 3.0800 . . no H10A Fe1 3.3500 . . no H10A C9 2.9600 . . no H10A H9B 2.3900 . . no H10A As1 3.1100 . 2_575 no H10B As3 3.2100 . . no H10B Fe1 3.5300 . . no H10B C6 2.7900 . . no H10B H6B 2.2500 . . no H10B As3 3.1300 . 2_675 no H10C I1 3.3100 . 1_465 no H10C I2 3.2800 . 1_565 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C7 H7C I1 0.9800 3.0600 3.918(11) 147.00 2_666 yes _vrf_THETM01_hfk52 ; PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 RESPONSE: Lower resolution data has not been measured due to very weak scattering power of the crystal. ; _vrf_PLAT023_hfk52 ; PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 51.52 Deg. RESPONSE: Lower resolution data has not been measured due to very weak scattering power of the crystal. ; #===END # Attachment 'hfk5.cif.txt' # CIF-file generated for Scheer/Krauss R = 0.03 #============================================================================== data_hfk52_2 _database_code_depnum_ccdc_archive 'CCDC 772396' #TrackingRef 'hfk5.cif.txt' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H15 As5 Cu2 Fe I2, C H2 Cl2' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C11 H17 As5 Cl2 Cu2 Fe I2' _chemical_formula_iupac ? _chemical_formula_weight 1031.50 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As -0.9300 1.0051 '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' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 -x,1/2+y,-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,1/2+z 8 x,1/2-y,z _cell_length_a 15.6513(2) _cell_length_b 11.7371(3) _cell_length_c 24.5300(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4506.18(16) _cell_formula_units_Z 8 _cell_measurement_temperature 123.0(1) _cell_measurement_reflns_used 5451 _cell_measurement_theta_min 3.3435 _cell_measurement_theta_max 61.9196 _cell_special_details ; ; _exptl_crystal_description rod _exptl_crystal_colour black _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.010 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.041 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 3776 _exptl_absorpt_coefficient_mu 39.105 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_T_min 0.16675 _exptl_absorpt_correction_T_max 0.68000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 123.0(1) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Oxford Diffraction Gemini Ultra' _diffrn_measurement_method omega-scan _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -47.00 -8.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 2.5071 112.0000 -46.0000 0.0000 0.0000 39 #__ type_ start__ end____ width___ exp.time_ 2 omega -25.00 28.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 2.5071 45.0000 0.0000 0.0000 0.0000 53 #__ type_ start__ end____ width___ exp.time_ 3 omega 23.00 80.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 2.5071 75.0000 0.0000 0.0000 0.0000 57 #__ type_ start__ end____ width___ exp.time_ 4 omega -157.00 -103.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -83.1433 -58.0000 126.0000 0.0000 0.0000 54 #__ type_ start__ end____ width___ exp.time_ 5 omega -107.00 -53.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -83.1433 -58.0000 126.0000 0.0000 0.0000 54 #__ type_ start__ end____ width___ exp.time_ 6 omega 47.00 90.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 84.3933 -111.0000 -45.0000 0.0000 0.0000 43 #__ type_ start__ end____ width___ exp.time_ 7 omega 58.00 98.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 84.3933 -129.0000 130.0000 0.0000 0.0000 40 #__ type_ start__ end____ width___ exp.time_ 8 omega 34.00 62.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 84.3933 -45.0000 240.0000 0.0000 0.0000 28 #__ type_ start__ end____ width___ exp.time_ 9 omega 51.00 109.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 84.3933 75.0000 0.0000 0.0000 0.0000 58 #__ type_ start__ end____ width___ exp.time_ 10 omega 59.00 101.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 84.3933 -45.0000 240.0000 0.0000 0.0000 42 ; _diffrn_detector_area_resol_mean 10.5431 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 10949 _diffrn_reflns_av_R_equivalents 0.0367 _diffrn_reflns_av_sigmaI/netI 0.0381 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 62.20 _diffrn_reflns_theta_full 62.20 _diffrn_measured_fraction_theta_max 0.971 _diffrn_measured_fraction_theta_full 0.970 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 3650 # number of observed reflections (> n sig(I)) _reflns_number_gt 2862 _reflns_threshold_expression I>2\s(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_structure_solution 'SIR-97 (Altomare, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 1990)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those 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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 3650 _refine_ls_number_parameters 231 _refine_ls_number_restraints 10 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0322 _refine_ls_wR_factor_ref 0.0799 _refine_ls_wR_factor_gt 0.0741 _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_restrained_S_all 0.984 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.022 _refine_diff_density_min -0.957 _refine_diff_density_rms 0.181 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags I1 I Uani 0.48129(4) 0.75000 0.60557(3) 1.000 0.0268(2) . . I2 I Uani 0.25986(3) 0.93481(4) 0.55662(2) 1.000 0.0261(2) . . I3 I Uani 0.14617(4) 0.75000 0.42601(3) 1.000 0.0288(2) . . As1 As Uani 0.61814(6) 0.75000 0.45230(5) 1.000 0.0228(3) . . As2 As Uani 0.52614(4) 0.90670(7) 0.45246(3) 1.000 0.0220(2) . . As3 As Uani 0.38199(4) 0.85026(8) 0.43615(3) 1.000 0.0219(2) . . As4 As Uani 0.04552(5) 0.85177(8) 0.59023(4) 1.000 0.0315(3) . . As5 As Uani -0.06868(5) 0.91267(9) 0.53390(4) 1.000 0.0376(3) . . As6 As Uani -0.13492(7) 0.75000 0.49555(5) 1.000 0.0408(5) . . Cu1 Cu Uani 0.41972(6) 0.88875(10) 0.53343(4) 1.000 0.0260(3) . . Cu2 Cu Uani 0.17214(9) 0.75000 0.53649(6) 1.000 0.0293(5) . . Cu3 Cu Uani 0.02343(9) 0.75000 0.49273(7) 1.000 0.0345(6) . . Fe1 Fe Uani 0.49919(9) 0.75000 0.38469(6) 1.000 0.0189(5) . . Fe2 Fe Uani -0.09548(9) 0.75000 0.59595(6) 1.000 0.0204(5) . . C1 C Uani 0.4315(6) 0.75000 0.3102(4) 1.000 0.028(4) . . C2 C Uani 0.4840(5) 0.8462(7) 0.3134(3) 1.000 0.030(3) . . C3 C Uani 0.5713(5) 0.8114(8) 0.3184(3) 1.000 0.038(3) . . C4 C Uani 0.3376(12) 0.75000 0.3019(6) 1.000 0.073(3) . . C5 C Uani 0.4572(8) 0.9665(11) 0.3078(4) 1.000 0.073(3) . . C6 C Uani 0.6483(8) 0.8846(11) 0.3190(4) 1.000 0.073(3) . . C7 C Uani -0.1026(6) 0.75000 0.6820(4) 1.000 0.031(4) . . C8 C Uani -0.1444(4) 0.8485(7) 0.6608(3) 1.000 0.026(3) . . C9 C Uani -0.2120(4) 0.8112(7) 0.6261(3) 1.000 0.025(2) . . C10 C Uani -0.0294(7) 0.75000 0.7221(5) 1.000 0.043(5) . . C11 C Uani -0.1241(5) 0.9692(9) 0.6749(4) 1.000 0.048(3) . . C12 C Uani -0.2745(4) 0.8851(8) 0.5977(4) 1.000 0.037(3) . . Cl1 Cl Uani 0.79448(16) 0.1263(2) 0.27450(11) 1.000 0.0607(9) . . C14 C Uani 0.7521(8) 0.25000 0.3051(6) 1.000 0.053(5) . . Cl2 Cl Uani -0.10900(19) 0.8734(2) 0.34292(11) 1.000 0.0640(10) . . C13 C Uani -0.0490(8) 0.75000 0.3333(5) 1.000 0.050(5) . . H4A H Uiso 0.308(3) 0.75000 0.3363(15) 1.000 0.0430 . . H4B H Uiso 0.326(3) 0.811(4) 0.277(2) 1.000 0.0430 . . H5A H Uiso 0.46030 0.98910 0.26940 1.000 0.1100 calc R H5B H Uiso 0.49520 1.01510 0.32940 1.000 0.1100 calc R H5C H Uiso 0.39840 0.97510 0.32090 1.000 0.1100 calc R H6A H Uiso 0.69310 0.84800 0.34080 1.000 0.1100 calc R H6B H Uiso 0.63400 0.95870 0.33510 1.000 0.1100 calc R H6C H Uiso 0.66880 0.89560 0.28160 1.000 0.1100 calc R H10A H Uiso -0.054(3) 0.75000 0.7589(10) 1.000 0.0430 . . H10B H Uiso 0.003(3) 0.820(4) 0.717(2) 1.000 0.0430 . . H11A H Uiso -0.13800 1.01840 0.64380 1.000 0.0720 calc R H11B H Uiso -0.06320 0.97590 0.68340 1.000 0.0720 calc R H11C H Uiso -0.15800 0.99240 0.70660 1.000 0.0720 calc R H12A H Uiso -0.28810 0.85220 0.56200 1.000 0.0560 calc R H12B H Uiso -0.25000 0.96120 0.59280 1.000 0.0560 calc R H12C H Uiso -0.32680 0.89070 0.61950 1.000 0.0560 calc R H14A H Uiso 0.68920 0.25000 0.30120 1.000 0.0630 calc . H14B H Uiso 0.76590 0.25000 0.34450 1.000 0.0630 calc . H13A H Uiso -0.02540 0.75000 0.29580 1.000 0.0590 calc . H13B H Uiso -0.00040 0.75000 0.35910 1.000 0.0590 calc . 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 I1 0.0236(3) 0.0278(4) 0.0291(4) 0.0000 -0.0022(3) 0.0000 I2 0.0163(2) 0.0280(3) 0.0341(3) -0.0034(2) 0.0026(2) -0.0016(2) I3 0.0188(3) 0.0406(5) 0.0269(4) 0.0000 0.0014(3) 0.0000 As1 0.0143(5) 0.0261(7) 0.0280(6) 0.0000 -0.0004(4) 0.0000 As2 0.0174(3) 0.0221(5) 0.0266(4) -0.0018(4) 0.0022(3) -0.0025(3) As3 0.0156(3) 0.0238(5) 0.0263(4) 0.0005(4) 0.0000(3) 0.0023(3) As4 0.0200(4) 0.0372(6) 0.0372(5) -0.0100(4) 0.0060(3) -0.0083(4) As5 0.0298(4) 0.0345(6) 0.0484(6) 0.0156(5) 0.0151(4) 0.0090(4) As6 0.0177(5) 0.0766(12) 0.0282(7) 0.0000 -0.0024(5) 0.0000 Cu1 0.0195(5) 0.0306(7) 0.0278(6) 0.0014(5) 0.0020(4) 0.0000(5) Cu2 0.0218(7) 0.0301(10) 0.0361(9) 0.0000 -0.0034(7) 0.0000 Cu3 0.0183(7) 0.0524(13) 0.0328(9) 0.0000 0.0027(7) 0.0000 Fe1 0.0148(7) 0.0199(10) 0.0219(8) 0.0000 -0.0001(6) 0.0000 Fe2 0.0136(7) 0.0233(10) 0.0243(9) 0.0000 0.0014(6) 0.0000 C1 0.023(5) 0.033(8) 0.027(6) 0.0000 0.002(5) 0.0000 C2 0.063(5) 0.020(5) 0.008(3) 0.004(3) -0.005(3) 0.017(4) C3 0.033(4) 0.060(6) 0.020(4) 0.002(4) 0.003(3) -0.023(4) C4 0.100(5) 0.095(7) 0.024(3) 0.0000 0.001(3) 0.0000 C5 0.100(5) 0.095(7) 0.024(3) 0.0000 0.001(3) 0.0000 C6 0.100(5) 0.095(7) 0.024(3) 0.0000 0.001(3) 0.0000 C7 0.026(5) 0.039(8) 0.027(6) 0.0000 0.004(5) 0.0000 C8 0.027(4) 0.024(5) 0.027(4) -0.005(4) 0.011(3) 0.002(4) C9 0.021(3) 0.020(4) 0.035(4) 0.000(4) 0.013(3) 0.004(3) C10 0.034(6) 0.073(11) 0.022(6) 0.0000 -0.001(5) 0.0000 C11 0.045(5) 0.050(7) 0.049(6) -0.020(5) 0.018(4) -0.011(5) C12 0.020(4) 0.042(6) 0.050(5) 0.007(4) 0.008(4) 0.009(4) Cl1 0.0621(14) 0.0549(18) 0.0652(15) -0.0080(13) -0.0091(12) -0.0104(13) C14 0.037(6) 0.080(12) 0.041(8) 0.0000 0.001(6) 0.0000 Cl2 0.0803(17) 0.0439(17) 0.0679(16) -0.0065(13) 0.0001(14) -0.0052(14) C13 0.037(6) 0.075(11) 0.037(7) 0.0000 -0.002(6) 0.0000 #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I1 Cu1 2.5908(12) . . yes I1 Cu1 2.5908(12) . 8_565 yes I2 Cu1 2.6222(11) . . yes I2 Cu2 2.6142(9) . . yes I3 Cu2 2.7404(16) . . yes I3 Cu3 2.5237(17) . . yes As1 As2 2.3358(10) . . yes As1 Fe1 2.4933(18) . . yes As1 As2 2.3358(10) . 8_565 yes As2 As3 2.3852(9) . . yes As2 Cu1 2.6007(12) . . yes As2 Fe1 2.5148(13) . . yes As2 Cu1 2.5694(14) . 5_676 yes As3 Cu1 2.4994(12) . . yes As3 Fe1 2.5185(15) . . yes As3 As3 2.3535(13) . 8_565 yes As4 As5 2.3696(12) . . yes As4 Cu2 2.6631(15) . . yes As4 Cu3 2.6956(18) . . yes As4 Fe2 2.5133(15) . . yes As4 As4 2.3890(13) . 8_565 yes As5 As6 2.3675(12) . . yes As5 Cu3 2.5968(14) . . yes As5 Fe2 2.4775(14) . . yes As6 Cu3 2.4794(18) . . yes As6 Fe2 2.5390(19) . . yes Fe1 C1 2.112(10) . . yes Fe1 C2 2.095(8) . . yes Fe1 C3 2.107(8) . . yes Fe1 C2 2.095(8) . 8_565 yes Fe1 C3 2.107(8) . 8_565 yes Fe2 C7 2.114(10) . . yes Fe2 C8 2.110(8) . . yes Fe2 C9 2.095(7) . . yes Fe2 C8 2.110(8) . 8_565 yes Fe2 C9 2.095(7) . 8_565 yes Cl1 C14 1.764(8) . . yes Cl2 C13 1.742(7) . . yes C1 C2 1.399(10) . . no C1 C2 1.399(10) . 8_565 no C1 C4 1.48(2) . . no C2 C5 1.479(15) . . no C2 C3 1.431(11) . . no C3 C3 1.441(13) . 8_565 no C3 C6 1.480(15) . . no C7 C10 1.510(15) . . no C7 C8 1.427(10) . 8_565 no C7 C8 1.427(10) . . no C8 C11 1.493(13) . . no C8 C9 1.427(10) . . no C9 C12 1.481(11) . . no C9 C9 1.437(12) . 8_565 no C4 H4B 0.96(5) . . no C4 H4B 0.96(5) . 8_565 no C4 H4A 0.96(4) . . no C5 H5B 0.9800 . . no C5 H5C 0.9800 . . no C5 H5A 0.9800 . . no C6 H6B 0.9800 . . no C6 H6C 0.9800 . . no C6 H6A 0.9800 . . no C10 H10A 0.98(3) . . no C10 H10B 0.97(5) . . no C10 H10B 0.97(5) . 8_565 no C11 H11B 0.9800 . . no C11 H11A 0.9800 . . no C11 H11C 0.9800 . . no C12 H12B 0.9800 . . no C12 H12C 0.9800 . . no C12 H12A 0.9800 . . no C14 H14A 0.9900 . . no C14 H14B 0.9900 . . no C13 H13A 0.9900 . . no C13 H13B 0.9900 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cu1 I1 Cu1 77.89(4) . . 8_565 yes Cu1 I2 Cu2 106.80(4) . . . yes Cu2 I3 Cu3 58.10(5) . . . yes As2 As1 Fe1 62.67(3) . . . yes As2 As1 As2 103.89(4) . . 8_565 yes As2 As1 Fe1 62.67(3) 8_565 . . yes As1 As2 As3 111.35(4) . . . yes As1 As2 Cu1 109.41(5) . . . yes As1 As2 Fe1 61.73(4) . . . yes As1 As2 Cu1 122.19(4) . . 5_676 yes As3 As2 Cu1 59.99(3) . . . yes As3 As2 Fe1 61.79(4) . . . yes As3 As2 Cu1 126.45(4) . . 5_676 yes Cu1 As2 Fe1 109.77(5) . . . yes Cu1 As2 Cu1 100.61(4) . . 5_676 yes Cu1 As2 Fe1 145.87(5) 5_676 . . yes As2 As3 Cu1 64.29(3) . . . yes As2 As3 Fe1 61.64(4) . . . yes As2 As3 As3 106.13(4) . . 8_565 yes Cu1 As3 Fe1 113.01(5) . . . yes As3 As3 Cu1 100.41(4) 8_565 . . yes As3 As3 Fe1 62.15(3) 8_565 . . yes As5 As4 Cu2 114.08(5) . . . yes As5 As4 Cu3 61.29(4) . . . yes As5 As4 Fe2 60.90(4) . . . yes As4 As4 As5 107.56(5) 8_565 . . yes Cu2 As4 Cu3 57.15(5) . . . yes Cu2 As4 Fe2 117.90(5) . . . yes As4 As4 Cu2 63.35(3) 8_565 . . yes Cu3 As4 Fe2 74.12(5) . . . yes As4 As4 Cu3 63.70(4) 8_565 . . yes As4 As4 Fe2 61.62(3) 8_565 . . yes As4 As5 As6 108.59(5) . . . yes As4 As5 Cu3 65.56(5) . . . yes As4 As5 Fe2 62.42(5) . . . yes As6 As5 Cu3 59.71(4) . . . yes As6 As5 Fe2 63.16(5) . . . yes Cu3 As5 Fe2 76.49(5) . . . yes As5 As6 Cu3 64.75(4) . . . yes As5 As6 Fe2 60.54(4) . . . yes As5 As6 As5 107.50(6) . . 8_565 yes Cu3 As6 Fe2 77.53(6) . . . yes As5 As6 Cu3 64.75(4) 8_565 . . yes As5 As6 Fe2 60.54(4) 8_565 . . yes I1 Cu1 I2 109.65(4) . . . yes I1 Cu1 As2 109.53(4) . . . yes I1 Cu1 As3 128.78(5) . . . yes I1 Cu1 As2 111.88(4) . . 5_676 yes I2 Cu1 As2 139.47(5) . . . yes I2 Cu1 As3 91.09(4) . . . yes I2 Cu1 As2 95.33(4) . . 5_676 yes As2 Cu1 As3 55.72(3) . . . yes As2 Cu1 As2 79.40(4) . . 5_676 yes As2 Cu1 As3 112.05(5) 5_676 . . yes I2 Cu2 I3 105.35(4) . . . yes I2 Cu2 As4 85.71(3) . . . yes I2 Cu2 I2 112.15(5) . . 8_565 yes I2 Cu2 As4 132.03(6) . . 8_565 yes I3 Cu2 As4 112.28(5) . . . yes I2 Cu2 I3 105.35(4) 8_565 . . yes I3 Cu2 As4 112.28(5) . . 8_565 yes I2 Cu2 As4 132.03(6) 8_565 . . yes As4 Cu2 As4 53.30(4) . . 8_565 yes I2 Cu2 As4 85.71(3) 8_565 . 8_565 yes I3 Cu3 As4 118.54(5) . . . yes I3 Cu3 As5 132.44(3) . . . yes I3 Cu3 As6 141.17(8) . . . yes I3 Cu3 As4 118.54(5) . . 8_565 yes I3 Cu3 As5 132.44(3) . . 8_565 yes As4 Cu3 As5 53.16(4) . . . yes As4 Cu3 As6 95.94(6) . . . yes As4 Cu3 As4 52.61(4) . . 8_565 yes As4 Cu3 As5 92.98(6) . . 8_565 yes As5 Cu3 As6 55.54(4) . . . yes As4 Cu3 As5 92.98(6) 8_565 . . yes As5 Cu3 As5 94.65(6) . . 8_565 yes As4 Cu3 As6 95.94(6) 8_565 . . yes As5 Cu3 As6 55.54(4) 8_565 . . yes As4 Cu3 As5 53.16(4) 8_565 . 8_565 yes As1 Fe1 As2 55.60(3) . . . yes As1 Fe1 As3 102.15(6) . . . yes As1 Fe1 C1 161.8(3) . . . yes As1 Fe1 C2 129.8(2) . . . yes As1 Fe1 C3 96.5(2) . . . yes As1 Fe1 As2 55.60(3) . . 8_565 yes As1 Fe1 As3 102.15(6) . . 8_565 yes As1 Fe1 C2 129.8(2) . . 8_565 yes As1 Fe1 C3 96.5(2) . . 8_565 yes As2 Fe1 As3 56.57(3) . . . yes As2 Fe1 C1 131.00(7) . . . yes As2 Fe1 C2 100.2(2) . . . yes As2 Fe1 C3 99.8(2) . . . yes As2 Fe1 As2 94.00(5) . . 8_565 yes As2 Fe1 As3 97.62(5) . . 8_565 yes As2 Fe1 C2 164.8(2) . . 8_565 yes As2 Fe1 C3 132.1(2) . . 8_565 yes As3 Fe1 C1 93.9(2) . . . yes As3 Fe1 C2 94.8(2) . . . yes As3 Fe1 C3 128.1(2) . . . yes As2 Fe1 As3 97.62(5) 8_565 . . yes As3 Fe1 As3 55.71(4) . . 8_565 yes As3 Fe1 C2 126.0(2) . . 8_565 yes As3 Fe1 C3 159.6(2) . . 8_565 yes C1 Fe1 C2 38.8(3) . . . yes C1 Fe1 C3 66.5(3) . . . yes As2 Fe1 C1 131.00(7) 8_565 . . yes As3 Fe1 C1 93.9(2) 8_565 . . yes C1 Fe1 C2 38.8(3) . . 8_565 yes C1 Fe1 C3 66.5(3) . . 8_565 yes C2 Fe1 C3 39.8(3) . . . yes As2 Fe1 C2 164.8(2) 8_565 . . yes As3 Fe1 C2 126.0(2) 8_565 . . yes C2 Fe1 C2 65.2(3) . . 8_565 yes C2 Fe1 C3 66.5(3) . . 8_565 yes As2 Fe1 C3 132.1(2) 8_565 . . yes As3 Fe1 C3 159.6(2) 8_565 . . yes C2 Fe1 C3 66.5(3) 8_565 . . yes C3 Fe1 C3 40.0(4) . . 8_565 yes As2 Fe1 As3 56.57(3) 8_565 . 8_565 yes As2 Fe1 C2 100.2(2) 8_565 . 8_565 yes As2 Fe1 C3 99.8(2) 8_565 . 8_565 yes As3 Fe1 C2 94.8(2) 8_565 . 8_565 yes As3 Fe1 C3 128.1(2) 8_565 . 8_565 yes C2 Fe1 C3 39.8(3) 8_565 . 8_565 yes As4 Fe2 As5 56.69(4) . . . yes As4 Fe2 As6 99.17(6) . . . yes As4 Fe2 C7 95.9(2) . . . yes As4 Fe2 C8 95.76(19) . . . yes As4 Fe2 C9 128.4(2) . . . yes As4 Fe2 As4 56.75(4) . . 8_565 yes As4 Fe2 As5 100.56(6) . . 8_565 yes As4 Fe2 C8 128.39(19) . . 8_565 yes As4 Fe2 C9 161.3(2) . . 8_565 yes As5 Fe2 As6 56.31(4) . . . yes As5 Fe2 C7 128.49(6) . . . yes As5 Fe2 C8 95.9(2) . . . yes As5 Fe2 C9 95.7(2) . . . yes As4 Fe2 As5 100.56(6) 8_565 . . yes As5 Fe2 As5 100.82(6) . . 8_565 yes As5 Fe2 C8 161.2(2) . . 8_565 yes As5 Fe2 C9 128.9(2) . . 8_565 yes As6 Fe2 C7 162.9(3) . . . yes As6 Fe2 C8 130.0(2) . . . yes As6 Fe2 C9 97.5(2) . . . yes As4 Fe2 As6 99.17(6) 8_565 . . yes As5 Fe2 As6 56.31(4) 8_565 . . yes As6 Fe2 C8 130.0(2) . . 8_565 yes As6 Fe2 C9 97.5(2) . . 8_565 yes C7 Fe2 C8 39.5(2) . . . yes C7 Fe2 C9 66.5(3) . . . yes As4 Fe2 C7 95.9(2) 8_565 . . yes As5 Fe2 C7 128.49(6) 8_565 . . yes C7 Fe2 C8 39.5(2) . . 8_565 yes C7 Fe2 C9 66.5(3) . . 8_565 yes C8 Fe2 C9 39.7(3) . . . yes As4 Fe2 C8 128.39(19) 8_565 . . yes As5 Fe2 C8 161.2(2) 8_565 . . yes C8 Fe2 C8 66.4(3) . . 8_565 yes C8 Fe2 C9 66.8(3) . . 8_565 yes As4 Fe2 C9 161.3(2) 8_565 . . yes As5 Fe2 C9 128.9(2) 8_565 . . yes C8 Fe2 C9 66.8(3) 8_565 . . yes C9 Fe2 C9 40.1(3) . . 8_565 yes As4 Fe2 As5 56.69(4) 8_565 . 8_565 yes As4 Fe2 C8 95.76(19) 8_565 . 8_565 yes As4 Fe2 C9 128.4(2) 8_565 . 8_565 yes As5 Fe2 C8 95.9(2) 8_565 . 8_565 yes As5 Fe2 C9 95.7(2) 8_565 . 8_565 yes C8 Fe2 C9 39.7(3) 8_565 . 8_565 yes Fe1 C1 C2 69.9(5) . . . yes Fe1 C1 C4 128.0(8) . . . yes Fe1 C1 C2 69.9(5) . . 8_565 yes C2 C1 C4 126.1(5) . . . no C2 C1 C2 107.7(8) . . 8_565 no C2 C1 C4 126.1(5) 8_565 . . no Fe1 C2 C1 71.2(5) . . . yes Fe1 C2 C3 70.5(4) . . . yes Fe1 C2 C5 128.6(6) . . . yes C1 C2 C3 109.6(7) . . . no C1 C2 C5 126.8(8) . . . no C3 C2 C5 123.4(8) . . . no Fe1 C3 C2 69.7(4) . . . yes Fe1 C3 C6 128.8(6) . . . yes Fe1 C3 C3 70.0(4) . . 8_565 yes C2 C3 C6 127.8(9) . . . no C2 C3 C3 106.6(7) . . 8_565 no C3 C3 C6 125.5(8) 8_565 . . no Fe2 C7 C8 70.1(5) . . . yes Fe2 C7 C10 127.6(7) . . . yes Fe2 C7 C8 70.1(5) . . 8_565 yes C8 C7 C10 125.8(4) . . . no C8 C7 C8 108.3(7) . . 8_565 no C8 C7 C10 125.8(4) 8_565 . . no Fe2 C8 C7 70.4(5) . . . yes Fe2 C8 C9 69.6(4) . . . yes Fe2 C8 C11 128.1(5) . . . yes C7 C8 C9 108.0(7) . . . no C7 C8 C11 126.0(7) . . . no C9 C8 C11 126.0(7) . . . no Fe2 C9 C8 70.8(4) . . . yes Fe2 C9 C12 127.6(6) . . . yes Fe2 C9 C9 70.0(4) . . 8_565 yes C8 C9 C12 126.2(7) . . . no C8 C9 C9 107.9(6) . . 8_565 no C9 C9 C12 125.8(7) 8_565 . . no C1 C4 H4A 111(3) . . . no C1 C4 H4B 106(3) . . . no C1 C4 H4B 106(3) . . 8_565 no H4A C4 H4B 118(3) . . . no H4A C4 H4B 118(3) . . 8_565 no H4B C4 H4B 97(4) . . 8_565 no C2 C5 H5A 109.00 . . . no C2 C5 H5B 109.00 . . . no C2 C5 H5C 110.00 . . . no H5A C5 H5B 109.00 . . . no H5A C5 H5C 110.00 . . . no H5B C5 H5C 109.00 . . . no C3 C6 H6A 109.00 . . . no C3 C6 H6B 109.00 . . . no C3 C6 H6C 109.00 . . . no H6A C6 H6B 109.00 . . . no H6A C6 H6C 110.00 . . . no H6B C6 H6C 110.00 . . . no C7 C10 H10A 108(3) . . . no C7 C10 H10B 108(3) . . . no C7 C10 H10B 108(3) . . 8_565 no H10A C10 H10B 109(3) . . . no H10A C10 H10B 109(3) . . 8_565 no H10B C10 H10B 115(4) . . 8_565 no C8 C11 H11A 109.00 . . . no C8 C11 H11B 109.00 . . . no C8 C11 H11C 109.00 . . . no H11A C11 H11B 110.00 . . . no H11A C11 H11C 109.00 . . . no H11B C11 H11C 110.00 . . . no C9 C12 H12A 109.00 . . . no C9 C12 H12B 109.00 . . . no C9 C12 H12C 110.00 . . . no H12A C12 H12B 110.00 . . . no H12A C12 H12C 109.00 . . . no H12B C12 H12C 109.00 . . . no Cl1 C14 Cl1 110.8(7) . . 8_555 yes Cl1 C14 H14A 109.00 . . . no Cl1 C14 H14B 109.00 . . . no H14A C14 H14B 108.00 . . . no Cl1 C14 H14A 109.00 8_555 . . no Cl1 C14 H14B 109.00 8_555 . . no Cl2 C13 Cl2 112.5(7) . . 8_565 yes Cl2 C13 H13A 109.00 . . . no Cl2 C13 H13B 109.00 . . . no H13A C13 H13B 108.00 . . . no Cl2 C13 H13A 109.00 8_565 . . no Cl2 C13 H13B 109.00 8_565 . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu1 I1 Cu1 As3 -18.64(6) 8_565 . . . no Cu1 I1 Cu1 I2 89.59(4) 8_565 . . . no Cu1 I1 Cu1 As2 -79.85(5) 8_565 . . . no Cu2 I2 Cu1 I1 -70.94(5) . . . . no Cu2 I2 Cu1 As2 173.55(4) . . . 5_676 no Cu2 I2 Cu1 As2 93.65(8) . . . . no Cu2 I2 Cu1 As3 61.28(5) . . . . no Cu1 I2 Cu2 As4 138.36(6) . . . 8_565 no Cu1 I2 Cu2 I2 33.41(6) . . . 8_565 no Cu1 I2 Cu2 I3 -80.68(5) . . . . no Cu1 I2 Cu2 As4 167.38(4) . . . . no Cu3 I3 Cu2 I2 -120.63(4) . . . . no Cu3 I3 Cu2 As4 -29.00(3) . . . . no Cu2 I3 Cu3 As4 30.29(4) . . . . no Cu2 I3 Cu3 As5 94.97(9) . . . . no Cu2 I3 Cu3 As6 180.00 . . . . no Fe1 As1 As2 As3 38.15(5) . . . . no Fe1 As1 As2 Cu1 102.57(5) . . . . no As2 As1 As2 As3 -10.54(6) 8_565 . . . no As2 As1 As2 Cu1 53.89(6) 8_565 . . . no Fe1 As1 As2 Cu1 -140.54(6) . . . 5_676 no As2 As1 As2 Fe1 48.68(5) . . 8_565 . no As2 As1 Fe1 As3 -90.97(5) . . . 8_565 no As2 As1 Fe1 C2 162.1(3) . . . 8_565 no As2 As1 As2 Fe1 -48.68(5) 8_565 . . . no As2 As1 Fe1 As3 -33.87(3) . . . . no As2 As1 Fe1 C2 73.1(3) . . . . no As2 As1 Fe1 C3 97.4(3) . . . . no As2 As1 Fe1 As2 -124.84(5) . . . 8_565 no As2 As1 Fe1 As2 124.84(5) 8_565 . . . no As2 As1 Fe1 As3 90.97(5) 8_565 . . . no As2 As1 Fe1 C3 137.7(3) . . . 8_565 no As2 As1 Fe1 C3 -137.7(3) 8_565 . . . no As2 As1 Fe1 C2 -162.1(3) 8_565 . . . no Fe1 As2 As3 Cu1 138.85(5) . . . . no Cu1 As2 As3 As3 -93.99(5) . . . 8_565 no Cu1 As2 As3 Fe1 -138.85(5) . . . . no Fe1 As2 Cu1 As3 -38.04(5) . . . . no Fe1 As2 Cu1 As2 -164.18(4) . . . 5_676 no Fe1 As2 As3 As3 44.86(4) . . . 8_565 no Cu1 As2 As3 Cu1 -80.65(6) 5_676 . . . no Cu1 As2 As3 Fe1 140.49(6) 5_676 . . . no Cu1 As2 As3 As3 -174.65(4) 5_676 . . 8_565 no As1 As2 Cu1 I1 20.21(6) . . . . no As1 As2 Cu1 I2 -144.39(7) . . . . no As1 As2 Cu1 As3 -104.03(5) . . . . no As1 As2 Cu1 As2 129.83(4) . . . 5_676 no As3 As2 Cu1 I1 124.23(5) . . . . no As3 As2 Cu1 I2 -40.37(7) . . . . no As3 As2 Cu1 As2 -126.14(4) . . . 5_676 no Fe1 As2 Cu1 I1 86.19(5) . . . . no Fe1 As2 Cu1 I2 -78.41(9) . . . . no As3 As2 Fe1 C2 89.1(2) . . . . no As3 As2 Fe1 C3 129.5(2) . . . . no As3 As2 Fe1 As2 -96.49(5) . . . 8_565 no As3 As2 Fe1 As3 -39.71(4) . . . 8_565 no As3 As2 Fe1 C3 156.5(3) . . . 8_565 no Cu1 As2 Fe1 As1 -101.99(5) . . . . no Cu1 As2 Fe1 As3 37.26(4) . . . . no Cu1 As2 Fe1 C1 99.5(3) . . . . no Cu1 As2 Fe1 C2 126.3(2) . . . . no Cu1 As2 Fe1 C3 166.8(2) . . . . no Cu1 As2 Fe1 As2 -59.23(5) . . . 8_565 no Cu1 As2 Fe1 As3 -2.45(6) . . . 8_565 no Cu1 As2 Fe1 C3 -166.3(3) . . . 8_565 no Cu1 As2 Fe1 As1 106.54(8) 5_676 . . . no Cu1 As2 Fe1 As3 -114.22(8) 5_676 . . . no Cu1 As2 Fe1 C1 -52.0(4) 5_676 . . . no Cu1 As2 Fe1 C2 -25.2(2) 5_676 . . . no Cu1 As2 Fe1 C3 15.3(2) 5_676 . . . no Cu1 As2 Cu1 I1 -109.63(5) 5_676 . . . no Cu1 As2 Cu1 I2 85.77(8) 5_676 . . . no Cu1 As2 Cu1 As3 126.14(5) 5_676 . . . no Cu1 As2 Cu1 As2 0.00(2) 5_676 . . 5_676 no As1 As2 Fe1 As3 139.25(5) . . . . no As1 As2 Fe1 C1 -158.5(3) . . . . no As1 As2 Fe1 C2 -131.7(2) . . . . no As1 As2 Fe1 C3 -91.2(2) . . . . no As1 As2 Fe1 As2 42.76(4) . . . 8_565 no As1 As2 Fe1 As3 99.54(5) . . . 8_565 no As1 As2 Fe1 C3 -64.3(3) . . . 8_565 no As3 As2 Fe1 As1 -139.25(5) . . . . no As3 As2 Fe1 C1 62.3(3) . . . . no As1 As2 As3 Cu1 100.73(5) . . . . no As1 As2 As3 Fe1 -38.12(5) . . . . no As1 As2 As3 As3 6.74(6) . . . 8_565 no As3 As2 Cu1 As3 106.42(5) . . 5_676 5_676 no As3 As2 Cu1 I2 -160.24(4) . . 5_676 5_676 no As3 As2 Cu1 As2 60.37(5) . . 5_676 5_676 no Cu1 As2 Cu1 As3 46.05(5) . . 5_676 5_676 no Cu1 As2 Cu1 I2 139.39(4) . . 5_676 5_676 no Cu1 As2 Cu1 As2 0.00(5) . . 5_676 5_676 no As3 As3 Cu1 As2 161.91(4) 8_565 . . 5_676 no As2 As3 Fe1 C2 -161.7(3) . . . 8_565 no As2 As3 Fe1 C3 -122.0(7) . . . 8_565 no Cu1 As3 Fe1 As1 -6.67(5) . . . . no Cu1 As3 Fe1 As2 -40.10(4) . . . . no Cu1 As3 Fe1 C1 -178.06(13) . . . . no Cu1 As3 Fe1 C2 -139.1(2) . . . . no Cu1 As3 Fe1 C3 -115.1(3) . . . . no Cu1 As3 Fe1 As2 49.68(6) . . . 8_565 no Cu1 As3 Fe1 As3 89.87(5) . . . 8_565 no As2 As3 Fe1 As1 33.43(3) . . . . no As2 As3 Fe1 C1 -137.96(13) . . . . no As2 As3 Fe1 C2 -99.0(2) . . . . no As2 As3 Fe1 C3 -75.0(3) . . . . no As2 As3 Fe1 As2 89.77(5) . . . 8_565 no As2 As3 Fe1 As3 129.97(5) . . . 8_565 no As3 As3 Fe1 C3 155.0(3) 8_565 . . . no As2 As3 As3 Fe1 -44.59(5) . . 8_565 . no As2 As3 As3 As2 0.00(4) . . 8_565 8_565 no As2 As3 As3 Cu1 66.05(4) . . 8_565 8_565 no Cu1 As3 As3 Fe1 -110.64(5) . . 8_565 . no Cu1 As3 As3 As2 -66.05(4) . . 8_565 8_565 no Cu1 As3 As3 Cu1 0.00(3) . . 8_565 8_565 no As3 As3 Cu1 I1 14.64(6) 8_565 . . . no As3 As3 Cu1 I2 -101.90(4) 8_565 . . . no As3 As3 Cu1 As2 103.00(4) 8_565 . . . no Cu1 As3 Fe1 C2 158.2(3) . . . 8_565 no Cu1 As3 Fe1 C3 -162.1(7) . . . 8_565 no As3 As3 Fe1 As1 -96.53(4) 8_565 . . . no As3 As3 Fe1 As2 -129.97(5) 8_565 . . . no As3 As3 Fe1 C1 92.07(13) 8_565 . . . no As3 As3 Fe1 C2 131.0(2) 8_565 . . . no As2 As3 Cu1 I1 -88.36(6) . . . . no As2 As3 Cu1 I2 155.10(5) . . . . no As2 As3 Cu1 As2 58.91(4) . . . 5_676 no Fe1 As3 Cu1 I1 -49.38(7) . . . . no Fe1 As3 Cu1 I2 -165.92(4) . . . . no Fe1 As3 Cu1 As2 38.98(4) . . . . no Fe1 As3 Cu1 As2 97.89(5) . . . 5_676 no Cu3 As4 Cu2 I2 -111.68(6) . . . 8_565 no Cu3 As4 Cu2 As4 -74.57(4) . . . 8_565 no Cu3 As4 As5 As6 42.50(5) . . . . no Cu3 As4 As5 Fe2 87.01(5) . . . . no Fe2 As4 As5 As6 -44.51(5) . . . . no Fe2 As4 As5 Cu3 -87.01(5) . . . . no As4 As4 As5 As6 -2.81(7) 8_565 . . . no As4 As4 As5 Cu3 -45.31(5) 8_565 . . . no As4 As4 As5 Fe2 41.70(5) 8_565 . . . no As5 As4 Cu2 I2 108.34(5) . . . . no As5 As4 Cu2 I3 3.51(6) . . . . no As5 As4 Cu2 I2 -135.47(7) . . . 8_565 no As5 As4 Cu2 As4 -98.36(5) . . . 8_565 no Cu3 As4 Cu2 I2 132.14(4) . . . . no Cu3 As4 Cu2 I3 27.30(3) . . . . no Cu2 As4 As5 As6 65.23(6) . . . . no Cu2 As4 As5 Cu3 22.73(4) . . . . no Cu2 As4 As5 Fe2 109.74(5) . . . . no Fe2 As4 Cu3 As5 65.12(4) . . . . no Fe2 As4 Cu3 As6 27.19(3) . . . . no Fe2 As4 Cu3 As4 -65.76(4) . . . 8_565 no Fe2 As4 Cu3 As5 -28.47(4) . . . 8_565 no As4 As4 Cu3 I3 -105.59(5) 8_565 . . . no As4 As4 Cu3 As5 130.88(5) 8_565 . . . no As4 As4 Cu3 As6 92.95(4) 8_565 . . . no As5 As4 Fe2 As6 38.88(4) . . . . no As5 As4 Fe2 C7 -132.95(13) . . . . no As5 As4 Fe2 C8 -93.3(2) . . . . no As5 As4 Fe2 C9 -68.4(3) . . . . no As5 As4 Fe2 As4 133.88(6) . . . 8_565 no As5 As4 Fe2 As5 96.09(6) . . . 8_565 no As5 As4 Fe2 C8 -157.6(3) . . . 8_565 no Cu2 As4 Fe2 As5 -103.51(6) . . . . no Cu2 As4 Fe2 As6 -64.63(6) . . . . no Cu2 As4 Fe2 C7 123.54(13) . . . . no Cu2 As4 Fe2 C8 163.2(2) . . . . no Cu2 As4 Fe2 C9 -171.9(3) . . . . no Cu2 As4 Fe2 As4 30.37(6) . . . 8_565 no Cu2 As4 Fe2 As5 -7.42(7) . . . 8_565 no Cu2 As4 Fe2 C8 98.9(3) . . . 8_565 no Cu3 As4 Fe2 As5 -65.59(4) . . . . no Cu3 As4 Fe2 As6 -26.71(3) . . . . no Cu3 As4 Fe2 C7 161.47(13) . . . . no Cu3 As4 Fe2 C8 -158.9(2) . . . . no Cu3 As4 Fe2 C9 -134.0(3) . . . . no Cu3 As4 Fe2 As4 68.29(4) . . . 8_565 no Cu3 As4 Fe2 As5 30.50(5) . . . 8_565 no Cu3 As4 Fe2 C8 136.8(3) . . . 8_565 no As4 As4 Fe2 As5 -133.88(6) 8_565 . . . no As4 As4 Fe2 As6 -95.00(4) 8_565 . . . no As4 As4 Fe2 C7 93.18(13) 8_565 . . . no As4 As4 Fe2 C8 132.9(2) 8_565 . . . no As4 As4 Fe2 C9 157.7(3) 8_565 . . . no As5 As4 As4 Cu2 108.66(6) . . 8_565 . no As5 As4 As4 Cu3 44.07(5) . . 8_565 . no As5 As4 As4 Fe2 -41.35(5) . . 8_565 . no As5 As4 As4 As5 0.00(6) . . 8_565 8_565 no Cu2 As4 As4 Cu3 -64.59(5) . . 8_565 . no Cu2 As4 As4 Fe2 -150.01(6) . . 8_565 . no Cu3 As4 As4 Cu2 64.59(5) . . 8_565 . no Cu3 As4 As4 Fe2 -85.41(5) . . 8_565 . no Fe2 As4 As4 Cu2 150.01(6) . . 8_565 . no Fe2 As4 As4 Cu3 85.41(5) . . 8_565 . no Cu2 As4 Cu3 As6 166.90(4) . . . . no Cu2 As4 Cu3 As4 73.96(3) . . . 8_565 no Cu2 As4 Cu3 As5 111.25(4) . . . 8_565 no Fe2 As4 Cu2 I2 176.86(5) . . . . no Fe2 As4 Cu2 I3 72.02(6) . . . . no Fe2 As4 Cu2 I2 -66.95(9) . . . 8_565 no Fe2 As4 Cu2 As4 -29.85(6) . . . 8_565 no As4 As4 Cu2 I2 -153.29(5) 8_565 . . . no As4 As4 Cu2 I3 101.87(4) 8_565 . . . no As5 As4 Cu3 I3 123.53(5) . . . . no As5 As4 Cu3 As6 -37.93(4) . . . . no As5 As4 Cu3 As4 -130.88(5) . . . 8_565 no As5 As4 Cu3 As5 -93.59(5) . . . 8_565 no Cu2 As4 Cu3 I3 -31.64(4) . . . . no Cu2 As4 Cu3 As5 -155.17(5) . . . . no Fe2 As4 Cu3 I3 -171.35(4) . . . . no As4 As5 As6 Fe2 44.14(5) . . . . no As4 As5 As6 As5 4.54(7) . . . 8_565 no As4 As5 As6 Cu3 -45.42(6) . . . . no Fe2 As5 Cu3 As5 24.68(5) . . . 8_565 no As4 As5 Fe2 As6 -131.87(5) . . . . no As4 As5 Fe2 C7 68.5(3) . . . . no As4 As5 Fe2 C8 93.04(18) . . . . no As4 As5 Fe2 C9 132.9(2) . . . . no As4 As5 Fe2 As4 -37.82(5) . . . 8_565 no As4 As5 Fe2 As5 -95.61(6) . . . 8_565 no As4 As5 Fe2 C9 157.8(3) . . . 8_565 no As6 As5 Fe2 As4 131.87(5) . . . . no As6 As5 Fe2 C7 -159.6(3) . . . . no As6 As5 Fe2 C8 -135.10(19) . . . . no As6 As5 Fe2 C9 -95.2(2) . . . . no As6 As5 Fe2 As4 94.04(5) . . . 8_565 no As6 As5 Fe2 As5 36.26(5) . . . 8_565 no As6 As5 Fe2 C9 -70.3(3) . . . 8_565 no Cu3 As5 Fe2 As4 69.23(5) . . . . no Cu3 As5 Fe2 As6 -62.63(5) . . . . no Cu3 As5 Fe2 C7 137.7(3) . . . . no Cu3 As5 Fe2 C8 162.27(19) . . . . no Cu3 As5 Fe2 C9 -157.9(2) . . . . no Cu3 As5 Fe2 As4 31.41(5) . . . 8_565 no Cu3 As5 Fe2 As5 -26.37(5) . . . 8_565 no Cu3 As5 Fe2 C9 -133.0(3) . . . 8_565 no As4 As5 Cu3 As5 90.24(5) . . . 8_565 no As6 As5 Cu3 I3 130.75(11) . . . . no As6 As5 Cu3 As4 -132.14(6) . . . . no As6 As5 Cu3 As4 -95.16(5) . . . 8_565 no As6 As5 Cu3 As5 -41.90(5) . . . 8_565 no Fe2 As5 Cu3 I3 -162.67(10) . . . . no Fe2 As5 Cu3 As4 -65.55(5) . . . . no Fe2 As5 Cu3 As6 66.59(5) . . . . no Fe2 As5 Cu3 As4 -28.58(5) . . . 8_565 no Cu3 As5 As6 Fe2 89.56(6) . . . . no Cu3 As5 As6 As5 49.96(6) . . . 8_565 no Fe2 As5 As6 Cu3 -89.56(6) . . . . no Fe2 As5 As6 As5 -39.60(5) . . . 8_565 no As4 As5 Cu3 I3 -97.11(9) . . . . no As4 As5 Cu3 As6 132.14(6) . . . . no As4 As5 Cu3 As4 36.98(4) . . . 8_565 no Cu3 As6 Fe2 As4 28.78(3) . . . . no Cu3 As6 Fe2 As5 67.86(3) . . . . no Cu3 As6 Fe2 C8 134.3(3) . . . . no Cu3 As6 Fe2 C9 159.8(2) . . . . no As5 As6 Fe2 As4 96.64(5) 8_565 . . . no As5 As6 Fe2 As5 135.72(6) 8_565 . . . no As5 As6 Fe2 C8 -157.8(3) 8_565 . . . no As5 As6 Fe2 C9 -132.4(2) 8_565 . . . no As5 As6 Fe2 As4 -39.08(4) . . . . no As5 As6 Fe2 C8 66.5(3) . . . . no As5 As6 Fe2 C9 91.9(2) . . . . no As5 As6 Fe2 As4 -96.64(5) . . . 8_565 no As5 As6 Fe2 As5 -135.72(6) . . . 8_565 no As5 As6 Fe2 C8 157.8(3) . . . 8_565 no As5 As6 Fe2 C9 132.4(2) . . . 8_565 no As5 As6 Cu3 I3 -116.92(4) . . . . no As5 As6 Cu3 As4 36.63(4) . . . . no As5 As6 Cu3 As4 89.54(5) . . . 8_565 no As5 As6 Cu3 As5 126.17(6) . . . 8_565 no Fe2 As6 Cu3 I3 180.00 . . . . no Fe2 As6 Cu3 As4 -26.46(3) . . . . no Fe2 As6 Cu3 As5 -63.08(4) . . . . no As5 As6 Cu3 As4 -89.54(5) 8_565 . . . no As5 As6 Cu3 As5 -126.17(6) 8_565 . . . no As2 Fe1 C1 C2 45.0(6) . . . . no As3 Fe1 C1 C2 92.8(4) . . . . no C3 Fe1 C1 C2 -37.4(5) . . . . no As2 Fe1 C1 C2 -163.6(4) 8_565 . . . no As3 Fe1 C1 C2 148.7(4) 8_565 . . . no C2 Fe1 C1 C2 -118.5(7) 8_565 . . . no C3 Fe1 C1 C2 -81.2(5) 8_565 . . . no As2 Fe1 C1 C4 -75.7(2) . . . . no As3 Fe1 C1 C4 -27.93(3) . . . . no C2 Fe1 C1 C4 -120.7(4) . . . . no C3 Fe1 C1 C4 -158.1(3) . . . . no As2 Fe1 C1 C2 163.6(4) . . . 8_565 no As3 Fe1 C1 C2 -148.7(4) . . . 8_565 no C2 Fe1 C1 C2 118.5(7) . . . 8_565 no C3 Fe1 C1 C2 81.2(5) . . . 8_565 no C3 Fe1 C2 C1 81.2(5) 8_565 . . . no As1 Fe1 C2 C3 39.8(6) . . . . no As2 Fe1 C2 C3 93.1(5) . . . . no As3 Fe1 C2 C3 150.0(5) . . . . no C1 Fe1 C2 C3 -119.7(7) . . . . no As3 Fe1 C2 C3 -159.6(4) 8_565 . . . no C2 Fe1 C2 C3 -82.4(5) 8_565 . . . no C3 Fe1 C2 C3 -38.5(5) 8_565 . . . no As1 Fe1 C3 C2 -150.3(4) . . . . no As1 Fe1 C2 C1 159.6(4) . . . . no As2 Fe1 C2 C1 -147.1(4) . . . . no As3 Fe1 C2 C1 -90.3(4) . . . . no C3 Fe1 C2 C1 119.7(7) . . . . no As3 Fe1 C2 C1 -39.9(5) 8_565 . . . no C2 Fe1 C2 C1 37.4(5) 8_565 . . . no C3 Fe1 C2 C5 -156.3(9) 8_565 . . . no C3 Fe1 C3 C2 117.3(6) 8_565 . . . no As1 Fe1 C3 C6 -27.6(9) . . . . no As2 Fe1 C3 C6 28.5(9) . . . . no As3 Fe1 C3 C6 83.4(9) . . . . no C1 Fe1 C3 C6 159.1(10) . . . . no C2 Fe1 C3 C6 122.7(11) . . . . no As2 Fe1 C3 C6 -76.1(10) 8_565 . . . no As1 Fe1 C2 C5 -77.9(9) . . . . no As2 Fe1 C2 C5 -24.6(9) . . . . no As3 Fe1 C2 C5 32.3(9) . . . . no C1 Fe1 C2 C5 122.6(10) . . . . no C3 Fe1 C2 C5 -117.7(10) . . . . no As3 Fe1 C2 C5 82.7(9) 8_565 . . . no C2 Fe1 C2 C5 159.9(9) 8_565 . . . no C2 Fe1 C3 C2 79.0(5) 8_565 . . . no As3 Fe1 C3 C6 176.5(6) 8_565 . . . no C2 Fe1 C3 C6 -158.4(10) 8_565 . . . no As2 Fe1 C3 C2 -94.2(4) . . . . no As3 Fe1 C3 C2 -39.3(6) . . . . no C1 Fe1 C3 C2 36.4(4) . . . . no As2 Fe1 C3 C2 161.3(4) 8_565 . . . no As3 Fe1 C3 C2 53.9(10) 8_565 . . . no C2 Fe1 C3 C3 -117.3(6) . . . 8_565 no As1 Fe1 C3 C3 92.4(4) . . . 8_565 no As2 Fe1 C3 C3 148.5(4) . . . 8_565 no C3 Fe1 C3 C6 -120.0(11) 8_565 . . . no C1 Fe1 C3 C3 -80.9(4) . . . 8_565 no As3 Fe1 C3 C3 -156.6(4) . . . 8_565 no As6 Fe2 C9 C12 -27.6(7) . . . . no As5 Fe2 C9 C12 29.1(7) . . . . no C9 Fe2 C8 C7 118.9(6) . . . . no As4 Fe2 C8 C7 -40.8(5) 8_565 . . . no C7 Fe2 C9 C12 158.8(8) . . . . no C8 Fe2 C9 C12 121.4(9) . . . . no As5 Fe2 C9 C12 -79.8(8) 8_565 . . . no C8 Fe2 C9 C12 -158.1(8) 8_565 . . . no As4 Fe2 C9 C12 80.4(7) . . . . no C7 Fe2 C8 C9 -118.9(6) . . . . no C9 Fe2 C9 C12 -120.4(9) 8_565 . . . no C8 Fe2 C8 C7 37.3(4) 8_565 . . . no C9 Fe2 C8 C7 80.7(5) 8_565 . . . no As4 Fe2 C8 C9 148.9(4) . . . . no As5 Fe2 C8 C9 91.9(4) . . . . no As6 Fe2 C8 C9 41.8(5) . . . . no C9 Fe2 C9 C8 118.3(6) 8_565 . . . no C7 Fe2 C9 C8 37.4(4) . . . . no As5 Fe2 C9 C8 158.8(4) 8_565 . . . no C8 Fe2 C9 C8 80.6(5) 8_565 . . . no As5 Fe2 C7 C8 159.6(3) . . . 8_565 no C8 Fe2 C7 C8 119.0(7) . . . 8_565 no C9 Fe2 C7 C8 81.5(5) . . . 8_565 no As4 Fe2 C7 C8 92.0(4) . . . . no As5 Fe2 C7 C8 40.6(6) . . . . no C9 Fe2 C7 C8 -37.6(4) . . . . no As4 Fe2 C7 C8 149.0(4) 8_565 . . . no As5 Fe2 C7 C8 -159.6(3) 8_565 . . . no C8 Fe2 C7 C8 -119.0(7) 8_565 . . . no C9 Fe2 C7 C8 -81.5(5) 8_565 . . . no As4 Fe2 C7 C10 -28.54(3) . . . . no As5 Fe2 C7 C10 -79.9(2) . . . . no C8 Fe2 C7 C10 -120.5(4) . . . . no C9 Fe2 C7 C10 -158.1(2) . . . . no As4 Fe2 C7 C8 -149.0(4) . . . 8_565 no C9 Fe2 C8 C11 -120.3(9) . . . . no As4 Fe2 C8 C11 80.1(7) 8_565 . . . no C8 Fe2 C8 C11 158.2(7) 8_565 . . . no C9 Fe2 C8 C11 -158.4(7) 8_565 . . . no As4 Fe2 C9 C8 -40.9(5) . . . . no As4 Fe2 C8 C7 -92.2(4) . . . . no As5 Fe2 C8 C7 -149.2(4) . . . . no As6 Fe2 C8 C7 160.7(4) . . . . no As4 Fe2 C8 C9 -159.6(4) 8_565 . . . no C8 Fe2 C8 C9 -81.5(5) 8_565 . . . no C9 Fe2 C8 C9 -38.1(4) 8_565 . . . no As6 Fe2 C8 C11 -78.5(7) . . . . no As4 Fe2 C8 C11 28.6(7) . . . . no As5 Fe2 C8 C11 -28.4(7) . . . . no As6 Fe2 C9 C9 92.8(4) . . . 8_565 no C7 Fe2 C9 C9 -80.9(4) . . . 8_565 no C8 Fe2 C9 C9 -118.3(6) . . . 8_565 no As6 Fe2 C9 C8 -149.0(4) . . . . no As4 Fe2 C9 C9 -159.2(3) . . . 8_565 no C7 Fe2 C8 C11 120.9(8) . . . . no As5 Fe2 C9 C8 -92.3(4) . . . . no As5 Fe2 C9 C9 149.5(4) . . . 8_565 no C4 C1 C2 C3 -176.7(10) . . . . no C2 C1 C2 C5 175.3(8) 8_565 . . . no C4 C1 C2 Fe1 123.0(11) . . . . no C2 C1 C2 Fe1 -60.0(6) 8_565 . . . no C4 C1 C2 C5 -1.7(16) . . . . no C2 C1 C2 Fe1 60.0(6) . . 8_565 . no C2 C1 C2 C3 0.3(10) 8_565 . . . no Fe1 C1 C2 C5 -124.7(8) . . . . no Fe1 C1 C2 C3 60.3(5) . . . . no C1 C2 C3 C3 -0.2(9) . . . 8_565 no C1 C2 C3 Fe1 -60.8(6) . . . . no C5 C2 C3 C6 0.1(13) . . . . no C1 C2 C3 C6 175.2(8) . . . . no C5 C2 C3 Fe1 124.0(8) . . . . no Fe1 C2 C3 C3 60.6(5) . . . 8_565 no C5 C2 C3 C3 -175.4(7) . . . 8_565 no Fe1 C2 C3 C6 -124.0(8) . . . . no C6 C3 C3 C6 0.0(13) . . 8_565 8_565 no C2 C3 C3 C6 175.6(8) . . 8_565 8_565 no C6 C3 C3 C2 -175.6(8) . . 8_565 8_565 no C6 C3 C3 Fe1 124.1(8) . . 8_565 . no C2 C3 C3 Fe1 -60.4(5) . . 8_565 . no C2 C3 C3 C2 0.0(8) . . 8_565 8_565 no C10 C7 C8 Fe2 122.7(10) . . . . no C10 C7 C8 C9 -177.7(9) . . . . no Fe2 C7 C8 C11 -123.5(8) . . . . no Fe2 C7 C8 C9 59.7(5) . . . . no C8 C7 C8 Fe2 -60.0(6) 8_565 . . . no C8 C7 C8 Fe2 60.0(6) . . 8_565 . no C10 C7 C8 C11 -0.8(14) . . . . no C8 C7 C8 C9 -0.3(9) 8_565 . . . no C8 C7 C8 C11 176.5(7) 8_565 . . . no Fe2 C8 C9 C12 -123.0(8) . . . . no C11 C8 C9 C12 0.0(12) . . . . no C11 C8 C9 C9 -176.7(7) . . . 8_565 no Fe2 C8 C9 C9 60.4(5) . . . 8_565 no C7 C8 C9 Fe2 -60.2(6) . . . . no C7 C8 C9 C12 176.8(8) . . . . no C7 C8 C9 C9 0.2(8) . . . 8_565 no C11 C8 C9 Fe2 123.0(8) . . . . no C8 C9 C9 Fe2 -60.9(5) . . 8_565 . no C8 C9 C9 C8 0.0(8) . . 8_565 8_565 no C8 C9 C9 C12 176.6(7) . . 8_565 8_565 no C12 C9 C9 Fe2 122.5(8) . . 8_565 . no C12 C9 C9 C8 -176.6(7) . . 8_565 8_565 no C12 C9 C9 C12 0.0(12) . . 8_565 8_565 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag I2 As2 3.8378(8) . 5_676 no I2 As3 3.6567(9) . . no I2 As4 3.5894(9) . . no I3 As3 3.8819(9) . . no I3 As3 3.8819(9) . 8_565 no I3 C13 3.808(12) . . no I3 C13 3.808(12) . . no I1 H5B 3.2100 . 4_646 no I1 H10A 3.37(3) . 3_566 no I1 H10A 3.37(3) . 6_556 no I1 H5B 3.2100 . 5_676 no I2 H14B 3.2800 . 4_656 no I2 H14B 3.2800 . 5_666 no I2 H6B 3.3700 . 5_676 no I3 H4A 3.36(4) . . no I3 H11A 3.2200 . 5_576 no I3 H13B 2.8200 . . no I3 H11A 3.2200 . 4_546 no I3 H13B 2.8200 . . no As1 C6 3.662(11) . . no As1 C6 3.662(11) . 8_565 no As1 Cu1 4.2955(12) . 4_646 no As1 Cu1 4.0320(14) . 8_565 no As2 I2 3.8378(8) . 5_676 no As3 Cu2 4.2697(15) . . no As3 Cu1 3.7300(14) . 8_565 no As3 I3 3.8819(9) . . no As3 C4 3.565(14) . . no As3 C5 3.628(11) . . no As3 C12 3.629(9) . 5_576 no As4 C11 3.642(9) . . no As4 Cl2 3.753(3) . 5_576 no As4 I2 3.5894(9) . . no As4 C10 3.642(11) . . no As5 Cu3 4.0748(11) . 4_556 no As5 C12 3.596(7) . . no As5 As5 3.4045(13) . 5_576 no As5 Cu3 4.0748(11) . 5_576 no As5 C11 3.627(10) . . no As6 C12 3.683(9) . 8_565 no As6 C12 3.683(9) . . no As1 H6A 3.1900 . 8_565 no As1 H6A 3.1900 . . no As3 H5C 3.1900 . . no As3 H4A 2.95(4) . . no As3 H12B 3.1100 . 5_576 no As4 H11B 3.2000 . . no As4 H10B 3.20(5) . . no As5 H12B 3.2400 . . no As5 H11A 3.1600 . . no As6 H12A 3.1400 . . no As6 H12A 3.1400 . 8_565 no Cu1 As1 4.2955(12) . 4_656 no Cu2 C14 4.063(15) . 4_656 no Cu2 C14 4.063(15) . 5_666 no Cu3 C13 4.072(12) . . no Cu3 As5 4.0748(11) . 4_546 no Cu3 C13 4.072(12) . . no Cu3 As5 4.0748(11) . 5_576 no Cu2 H14B 3.0800 . 4_656 no Cu2 H14B 3.0800 . 5_666 no Cu3 H13B 3.3000 . . no Cu3 H13B 3.3000 . . no Fe1 H6A 3.4200 . 8_565 no Fe1 H6B 3.4500 . 8_565 no Fe2 H12A 3.3500 . 8_565 no Fe2 H12B 3.4600 . 8_565 no Cl2 As4 3.753(3) . 5_576 no Cl1 H11C 3.0500 . 2_564 no C1 C5 2.573(13) . . no C1 C13 3.533(16) . 3_565 no C1 As3 3.396(9) . . no C1 C13 3.533(16) . 6_555 no C1 C5 2.573(13) . 8_565 no C1 C3 2.312(12) . . no C1 C3 2.312(12) . 8_565 no C1 As3 3.396(9) . 8_565 no C2 C6 2.614(15) . . no C2 As3 3.409(8) . . no C2 C4 2.570(19) . . no C2 As2 3.546(7) . . no C2 C2 2.258(12) . 8_565 no C2 C3 2.303(12) . 8_565 no C3 C2 2.303(12) . 8_565 no C3 C5 2.563(15) . . no C3 As2 3.545(8) . . no C3 As1 3.442(8) . . no C3 C1 2.312(12) . . no C3 C6 2.597(16) . 8_565 no C7 C11 2.601(11) . 8_565 no C7 As4 3.445(9) . 8_565 no C7 C9 2.308(11) . 8_565 no C7 As4 3.445(9) . . no C7 C11 2.601(11) . . no C7 C9 2.308(11) . . no C8 As5 3.415(7) . . no C8 As4 3.440(7) . . no C8 C9 2.315(11) . 8_565 no C8 C8 2.312(12) . 8_565 no C8 C12 2.594(10) . . no C8 C10 2.615(13) . . no C9 C11 2.601(12) . . no C9 C8 2.315(11) . 8_565 no C9 As6 3.497(7) . . no C9 C7 2.308(11) . . no C9 As5 3.401(7) . . no C9 C12 2.598(12) . 8_565 no C12 As3 3.629(9) . 5_576 no C13 Cu3 4.072(12) . . no C13 Cu3 4.072(12) . . no C13 I3 3.808(12) . . no C13 I3 3.808(12) . . no C14 Cu2 4.063(15) . 4_646 no C14 Cu2 4.063(15) . 5_666 no C1 H13A 2.6900 . 6_555 no C1 H13A 2.6900 . 3_565 no C2 H13A 2.9100 . 3_565 no C2 H13A 2.9100 . 6_555 no C4 H5C 2.8500 . 8_565 no C4 H5C 2.8500 . . no C5 H6B 2.8500 . . no C5 H4B 2.85(5) . . no C6 H6A 2.8700 . 8_565 no C6 H5B 2.8600 . . no C10 H11B 2.8700 . 8_565 no C10 H11B 2.8700 . . no C11 H10B 2.84(5) . . no C11 H12B 2.8200 . . no C12 H12A 2.9300 . 8_565 no C12 H11A 2.8800 . . no H4A As3 2.95(4) . 8_565 no H4A I3 3.36(4) . . no H4A As3 2.95(4) . . no H4B H5C 2.4800 . . no H4B C5 2.85(5) . . no H5B C6 2.8600 . . no H5B I1 3.2100 . 4_656 no H5B I1 3.2100 . 5_676 no H5B H6B 2.2800 . . no H5C H12C 2.4200 . 5_576 no H5C C4 2.8500 . . no H5C H4B 2.4800 . . no H5C As3 3.1900 . . no H6A Cl2 3.1100 . 1_655 no H6A H6A 2.3000 . 8_565 no H6A As1 3.1900 . . no H6A C6 2.8700 . 8_565 no H6B I2 3.3700 . 5_676 no H6B H5B 2.2800 . . no H6B C5 2.8500 . . no H6C H11C 2.2700 . 2_574 no H10A I1 3.37(3) . 3_466 no H10A I1 3.37(3) . 6_456 no H10A H14A 2.3600 . 2_565 no H10A H14A 2.3600 . 7_555 no H10B H11B 2.2600 . . no H10B C11 2.84(5) . . no H10B As4 3.20(5) . . no H11A H12B 2.2600 . . no H11A C12 2.8800 . . no H11A I3 3.2200 . 5_576 no H11A I3 3.2200 . 4_556 no H11A As5 3.1600 . . no H11B C10 2.8700 . . no H11B H10B 2.2600 . . no H11B As4 3.2000 . . no H11C Cl1 3.0500 . 2_565 no H11C H6C 2.2700 . 2_575 no H12A C12 2.9300 . 8_565 no H12A As6 3.1400 . . no H12A H12A 2.4000 . 8_565 no H12B As3 3.1100 . 5_576 no H12B C11 2.8200 . . no H12B H11A 2.2600 . . no H12B As5 3.2400 . . no H12C H5C 2.4200 . 5_576 no H13B I3 2.8200 . . no H13B Cu3 3.3000 . . no H13B Cu3 3.3000 . . no H13B I3 2.8200 . . no H14A H10A 2.3600 . 7_544 no H14A H10A 2.3600 . 2_564 no H14B I2 3.2800 . 4_646 no H14B Cu2 3.0800 . 5_666 no H14B Cu2 3.0800 . 4_646 no H14B I2 3.2800 . 5_666 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C13 H13B I3 0.9900 2.8200 3.808(12) 176.00 . yes C13 H13B I3 0.9900 2.8200 3.808(12) 176.00 . yes #===END