#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/4/4301054.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4301054 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _chemical_formula_sum 'C33 H46 B F5 N6 S Zn ' _chemical_formula_moiety 'C33 H46 B F5 N6 S Zn ' _chemical_formula_weight 730.01 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _cell_length_a 13.983(10) _cell_length_b 16.105(11) _cell_length_c 18.54(1) _cell_angle_alpha 90 _cell_angle_beta 114.020(8) _cell_angle_gamma 90 _cell_volume 3814.3(47) _cell_formula_units_Z 4 _cell_measurement_temperature 212.1 _exptl_crystal_density_diffrn 1.271 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.67210(6) 0.44527(5) 0.87406(4) 0.0301(2) Uani 1.00 1 d . . . S1 S 0.6398(2) 0.56415(13) 0.80467(13) 0.0616(6) Uani 1.00 1 d . . . F41 F 0.5168(4) 0.4148(3) 0.7115(4) 0.090(2) Uani 1.00 1 d . . . F42 F 0.3197(4) 0.4093(5) 0.6071(3) 0.112(2) Uani 1.00 1 d . . . F43 F 0.2035(5) 0.5489(5) 0.5680(5) 0.174(3) Uani 1.00 1 d . . . F44 F 0.2851(6) 0.6939(4) 0.6424(6) 0.188(4) Uani 1.00 1 d . . . F45 F 0.4859(5) 0.7001(3) 0.7495(4) 0.100(2) Uani 1.00 1 d . . . N21 N 0.7862(4) 0.4543(3) 0.9851(3) 0.032(2) Uani 1.00 1 d . . . N22 N 0.8020(4) 0.3807(3) 1.0272(3) 0.032(2) Uani 1.00 1 d . . . N31 N 0.7377(4) 0.3413(3) 0.8527(3) 0.029(2) Uani 1.00 1 d . . . N32 N 0.7621(4) 0.2835(3) 0.9115(3) 0.030(2) Uani 1.00 1 d . . . N11 N 0.5740(4) 0.3830(3) 0.9101(3) 0.033(2) Uani 1.00 1 d . . . N12 N 0.6211(4) 0.3173(3) 0.9595(3) 0.033(2) Uani 1.00 1 d . . . C21 C 0.813(2) 0.6576(7) 1.0357(11) 0.266(11) Uani 1.00 1 d . . . C22 C 0.9585(11) 0.6204(7) 1.0109(12) 0.214(9) Uani 1.00 1 d . . . C23 C 0.8533(6) 0.5964(5) 1.0025(5) 0.050(2) Uani 1.00 1 d . . . C24 C 0.8487(5) 0.5103(5) 1.0326(4) 0.042(2) Uani 1.00 1 d . . . C25 C 0.9060(6) 0.4758(4) 1.1066(4) 0.046(2) Uani 1.00 1 d . . . C26 C 0.8742(5) 0.3932(4) 1.1022(4) 0.040(2) Uani 1.00 1 d . . . C27 C 0.9122(7) 0.3271(5) 1.1644(4) 0.058(3) Uani 1.00 1 d . . . C28 C 0.8391(9) 0.3186(7) 1.2052(6) 0.111(5) Uani 1.00 1 d . . . C29 C 1.0223(7) 0.3400(7) 1.2208(6) 0.109(4) Uani 1.00 1 d . . . C31 C 0.7157(8) 0.3079(6) 0.6529(5) 0.092(4) Uani 1.00 1 d . . . C32 C 0.8589(7) 0.3994(6) 0.7362(5) 0.084(4) Uani 1.00 1 d . . . C33 C 0.7552(5) 0.3590(4) 0.7250(4) 0.036(2) Uani 1.00 1 d . . . C34 C 0.7673(5) 0.3108(4) 0.7980(4) 0.032(2) Uani 1.00 1 d . . . C35 C 0.8099(5) 0.2329(4) 0.8214(4) 0.041(2) Uani 1.00 1 d . . . C36 C 0.8070(5) 0.2168(4) 0.8931(4) 0.034(2) Uani 1.00 1 d . . . C37 C 0.8428(6) 0.1412(4) 0.9436(4) 0.047(2) Uani 1.00 1 d . . . C39 C 0.7981(9) 0.0639(5) 0.8982(6) 0.106(4) Uani 1.00 1 d . . . C38 C 0.9611(7) 0.1355(6) 0.9806(7) 0.116(4) Uani 1.00 1 d . . . C11 C 0.2958(6) 0.4140(6) 0.7946(5) 0.080(3) Uani 1.00 1 d . . . C12 C 0.3831(8) 0.5150(6) 0.9033(6) 0.104(4) Uani 1.00 1 d . . . C13 C 0.3997(5) 0.4489(5) 0.8505(4) 0.048(2) Uani 1.00 1 d . . . C14 C 0.4732(5) 0.3824(4) 0.8991(4) 0.037(2) Uani 1.00 1 d . . . C15 C 0.4555(6) 0.3175(5) 0.9398(4) 0.050(3) Uani 1.00 1 d . . . C16 C 0.5487(5) 0.2764(4) 0.9770(4) 0.041(2) Uani 1.00 1 d . . . C17 C 0.5711(7) 0.1995(5) 1.0263(6) 0.066(3) Uani 1.00 1 d . . . C18 C 0.5516(9) 0.1224(6) 0.9723(7) 0.114(5) Uani 1.00 1 d . . . C19 C 0.5094(10) 0.1945(8) 1.0761(7) 0.142(6) Uani 1.00 1 d . . . C40 C 0.5117(5) 0.5594(5) 0.7339(4) 0.042(2) Uani 1.00 1 d . . . C41 C 0.4647(6) 0.4865(5) 0.6940(5) 0.050(3) Uani 1.00 1 d . . . C42 C 0.3611(8) 0.4834(8) 0.6393(5) 0.075(4) Uani 1.00 1 d . . . C43 C 0.3015(7) 0.5511(9) 0.6195(7) 0.096(4) Uani 1.00 1 d . . . C44 C 0.3413(9) 0.6246(7) 0.6562(7) 0.088(4) Uani 1.00 1 d . . . C45 C 0.4490(9) 0.6281(6) 0.7143(6) 0.070(4) Uani 1.00 1 d . . . B1 B 0.7394(6) 0.3016(4) 0.9857(4) 0.029(2) Uani 1.00 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.0281(4) 0.0265(4) 0.0348(4) 0.0006(4) 0.0121(3) 0.0023(4) S1 0.0557(13) 0.0419(13) 0.0635(13) -0.0083(10) -0.0001(11) 0.0228(11) F41 0.047(3) 0.063(3) 0.143(5) 0.006(3) 0.019(3) -0.043(3) F42 0.072(4) 0.161(6) 0.086(4) -0.029(4) 0.015(3) -0.069(4) F43 0.060(4) 0.216(9) 0.171(7) 0.013(5) -0.030(4) 0.051(7) F44 0.101(6) 0.122(6) 0.331(12) 0.075(5) 0.079(7) 0.119(7) F45 0.104(5) 0.043(3) 0.175(6) 0.005(3) 0.078(5) 0.014(4) N21 0.023(3) 0.026(3) 0.042(3) -0.001(2) 0.008(2) 0.004(3) N22 0.031(3) 0.030(3) 0.033(3) 0.001(3) 0.008(3) 0.001(3) N31 0.028(3) 0.031(3) 0.025(3) 0.003(2) 0.008(2) 0.007(3) N32 0.027(3) 0.027(3) 0.036(3) 0.004(2) 0.013(3) 0.002(3) N11 0.028(3) 0.028(3) 0.045(3) 0.001(2) 0.018(3) 0.004(3) N12 0.029(3) 0.030(3) 0.039(3) -0.004(3) 0.014(3) -0.002(3) C21 0.53(3) 0.047(7) 0.47(3) 0.090(13) 0.46(3) 0.088(12) C22 0.144(13) 0.111(11) 0.48(3) 0.046(9) 0.22(2) 0.14(1) C23 0.044(5) 0.030(4) 0.066(6) -0.006(4) 0.014(4) 0.004(4) C24 0.032(4) 0.037(4) 0.050(5) -0.007(3) 0.009(4) -0.002(4) C25 0.043(5) 0.037(4) 0.040(4) -0.005(3) -0.002(4) -0.002(4) C26 0.037(4) 0.035(4) 0.039(4) 0.003(3) 0.007(4) -0.000(4) C27 0.064(6) 0.051(5) 0.043(5) -0.012(4) 0.006(4) -0.005(4) C28 0.125(10) 0.119(10) 0.104(9) 0.026(8) 0.064(8) 0.058(8) C29 0.055(7) 0.124(10) 0.112(9) 0.020(6) -0.004(6) 0.051(8) C31 0.145(11) 0.077(7) 0.037(5) -0.014(7) 0.020(6) 0.003(5) C32 0.059(6) 0.110(8) 0.077(7) -0.020(6) 0.022(5) 0.037(6) C33 0.031(4) 0.043(4) 0.027(4) 0.005(3) 0.006(3) 0.005(3) C34 0.029(4) 0.030(4) 0.035(4) 0.000(3) 0.010(3) -0.002(3) C35 0.049(5) 0.037(4) 0.043(4) 0.012(4) 0.024(4) -0.003(4) C36 0.040(4) 0.027(4) 0.037(4) 0.008(3) 0.018(3) 0.001(3) C37 0.061(5) 0.037(5) 0.046(5) 0.014(4) 0.025(4) 0.009(4) C39 0.126(10) 0.043(6) 0.116(9) -0.019(6) 0.016(7) 0.019(6) C38 0.068(8) 0.076(8) 0.149(11) 0.008(6) -0.010(7) 0.060(8) C11 0.051(6) 0.084(7) 0.076(7) -0.011(5) -0.003(5) 0.004(5) C12 0.094(8) 0.097(8) 0.106(8) 0.037(7) 0.025(7) -0.027(7) C13 0.035(4) 0.055(5) 0.056(5) 0.005(4) 0.020(4) 0.007(5) C14 0.028(4) 0.038(4) 0.048(4) -0.003(3) 0.017(3) -0.007(4) C15 0.035(5) 0.057(5) 0.066(5) -0.005(4) 0.030(4) 0.004(4) C16 0.036(4) 0.039(4) 0.049(5) -0.011(3) 0.019(4) 0.002(4) C17 0.048(5) 0.056(6) 0.095(7) -0.006(4) 0.030(5) 0.033(5) C18 0.131(11) 0.050(7) 0.160(11) 0.007(7) 0.059(9) 0.040(7) C19 0.155(13) 0.158(13) 0.154(12) 0.024(10) 0.106(11) 0.086(10) C40 0.043(4) 0.042(4) 0.041(4) 0.020(4) 0.017(3) 0.017(4) C41 0.033(4) 0.063(6) 0.051(5) 0.011(4) 0.015(4) -0.006(4) C42 0.067(7) 0.107(9) 0.048(6) -0.005(7) 0.020(5) -0.023(6) C43 0.043(6) 0.122(10) 0.096(8) 0.012(7) 0.001(6) 0.057(8) C44 0.057(7) 0.080(8) 0.120(10) 0.026(6) 0.028(7) 0.054(7) C45 0.092(8) 0.044(6) 0.090(7) 0.009(5) 0.051(6) 0.025(5) B1 0.042(5) 0.024(4) 0.020(4) 0.001(3) 0.011(3) -0.000(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Zn1 S1 2.248(2) yes . . Zn1 N21 2.032(4) yes . . Zn1 N31 2.024(6) yes . . Zn1 N11 2.019(6) yes . . S1 C40 1.739(6) yes . . F41 C41 1.33(1) yes . . F42 C42 1.35(1) yes . . F43 C43 1.31(1) yes . . F44 C44 1.33(1) yes . . F45 C45 1.33(1) yes . . N21 N22 1.387(7) yes . . N21 C24 1.315(8) yes . . N22 C26 1.360(8) yes . . N22 B1 1.559(8) yes . . N31 N32 1.368(7) yes . . N31 C34 1.34(1) yes . . N32 C36 1.357(9) yes . . N32 B1 1.56(1) yes . . N11 N12 1.379(7) yes . . N11 C14 1.340(9) yes . . N12 C16 1.35(1) yes . . N12 B1 1.543(9) yes . . C21 C23 1.40(2) yes . . C22 C23 1.47(2) yes . . C23 C24 1.50(1) yes . . C24 C25 1.392(9) yes . . C25 C26 1.39(1) yes . . C26 C27 1.50(1) yes . . C27 C28 1.51(2) yes . . C27 C29 1.48(1) yes . . C31 C33 1.47(1) yes . . C32 C33 1.52(1) yes . . C33 C34 1.51(1) yes . . C34 C35 1.381(9) yes . . C35 C36 1.37(1) yes . . C36 C37 1.492(9) yes . . C37 C39 1.49(1) yes . . C37 C38 1.51(1) yes . . C11 C13 1.51(1) yes . . C12 C13 1.53(1) yes . . C13 C14 1.504(9) yes . . C14 C15 1.37(1) yes . . C15 C16 1.37(1) yes . . C16 C17 1.49(1) yes . . C17 C18 1.55(1) yes . . C17 C19 1.50(2) yes . . C40 C41 1.40(1) yes . . C40 C45 1.37(1) yes . . C41 C42 1.39(1) yes . . C42 C43 1.33(2) yes . . C43 C44 1.37(2) yes . . C44 C45 1.45(1) yes . .