# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1693 #------------------------------------------------------------------------------ data_5 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C24 H33 Cl7 N6 Zn2 ' _chemical_formula_moiety '?' _chemical_formula_weight 784.50 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.593(4) _cell_length_b 13.788(4) _cell_length_c 10.821(3) _cell_angle_alpha 108.41(2) _cell_angle_beta 112.25(2) _cell_angle_gamma 104.09(2) _cell_volume 1621(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.7 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'light yellow' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.400 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.606 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.081 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.926 _exptl_absorpt_correction_T_max 0.998 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 7720 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 1.0003 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 1.0003 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.05 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7408 _reflns_number_gt 4319 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0431 _refine_ls_wR_factor_ref 0.1177 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4319 _refine_ls_number_parameters 352 _refine_ls_goodness_of_fit_ref 1.576 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.04000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0068 _refine_diff_density_max 0.80 _refine_diff_density_min -0.96 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Zn' 'Zn' 0.284 1.430 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn(1) Zn 0.91744(5) 0.16719(5) 0.19207(7) 0.0324(2) Uani 1.00 d . . . Zn(2) Zn 0.59485(7) 0.54359(7) 0.95317(9) 0.0528(2) Uani 1.00 d . . . Cl(11) Cl 0.7692(1) 0.0371(1) -0.0399(1) 0.0428(4) Uani 1.00 d . . . Cl(12) Cl 0.8329(1) 0.1791(1) 0.3478(1) 0.0367(3) Uani 1.00 d . . . Cl(13) Cl 1.0617(1) 0.1148(1) 0.2846(2) 0.0482(4) Uani 1.00 d . . . Cl(14) Cl 0.9797(1) 0.3355(1) 0.1961(2) 0.0440(4) Uani 1.00 d . . . Cl(21) Cl 0.7695(1) 0.5426(2) 1.0412(2) 0.0662(5) Uani 1.00 d . . . Cl(22) Cl 0.5526(2) 0.6108(2) 0.7889(2) 0.0636(6) Uani 1.00 d . . . Cl(23) Cl 0.5579(1) 0.6318(1) 1.1486(2) 0.0544(5) Uani 1.00 d . . . N(11) N 0.4321(4) -0.1732(3) 0.0895(5) 0.034(1) Uani 1.00 d . . . N(12) N 0.5852(4) -0.0315(4) 0.1603(5) 0.038(1) Uani 1.00 d . . . N(31) N 0.7421(4) 0.5380(4) 0.4934(5) 0.038(1) Uani 1.00 d . . . N(32) N 0.7992(4) 0.4075(4) 0.4429(5) 0.041(1) Uani 1.00 d . . . N(51) N 1.0998(4) 0.1713(4) 0.8539(5) 0.035(1) Uani 1.00 d . . . N(52) N 1.0059(4) 0.1603(4) 0.6363(5) 0.040(1) Uani 1.00 d . . . C(1) C 0.6123(4) 0.0942(4) 0.4570(5) 0.028(1) Uani 1.00 d . . . C(2) C 0.6137(4) 0.1999(4) 0.4769(5) 0.031(1) Uani 1.00 d . . . C(3) C 0.7120(4) 0.2958(4) 0.5922(6) 0.031(1) Uani 1.00 d . . . C(4) C 0.8086(4) 0.2873(4) 0.6909(5) 0.031(1) Uani 1.00 d . . . C(5) C 0.8045(4) 0.1805(4) 0.6723(5) 0.029(1) Uani 1.00 d . . . C(6) C 0.7087(4) 0.0846(4) 0.5531(5) 0.029(1) Uani 1.00 d . . . C(11) C 0.5022(4) -0.0126(4) 0.3359(6) 0.035(1) Uani 1.00 d . . . C(12) C 0.5070(4) -0.0704(4) 0.1981(5) 0.030(1) Uani 1.00 d . . . C(13) C 0.4634(5) -0.2001(5) -0.0198(6) 0.045(2) Uani 1.00 d . . . C(14) C 0.5598(5) -0.1114(5) 0.0250(6) 0.045(2) Uani 1.00 d . . . C(21) C 0.5091(5) 0.2113(5) 0.3744(7) 0.049(2) Uani 1.00 d . . . C(31) C 0.7145(5) 0.4116(4) 0.6142(6) 0.039(2) Uani 1.00 d . . . C(32) C 0.7512(4) 0.4515(4) 0.5188(6) 0.033(1) Uani 1.00 d . . . C(33) C 0.7857(5) 0.5483(5) 0.4009(7) 0.049(2) Uani 1.00 d . . . C(34) C 0.8215(6) 0.4673(5) 0.3693(7) 0.051(2) Uani 1.00 d . . . C(41) C 0.9152(5) 0.3915(5) 0.8193(7) 0.055(2) Uani 1.00 d . . . C(51) C 0.9029(5) 0.1713(5) 0.7882(6) 0.038(2) Uani 1.00 d . . . C(52) C 1.0004(4) 0.1691(4) 0.7596(5) 0.029(1) Uani 1.00 d . . . C(53) C 1.1677(5) 0.1632(5) 0.7875(7) 0.049(2) Uani 1.00 d . . . C(54) C 1.1091(5) 0.1567(6) 0.6519(7) 0.051(2) Uani 1.00 d . . . C(61) C 0.7086(5) -0.0307(5) 0.5261(7) 0.046(2) Uani 1.00 d . . . C(101) C 0.3326(5) -0.2489(5) 0.0867(8) 0.050(2) Uani 1.00 d . . . C(301) C 0.6970(6) 0.6133(5) 0.5589(8) 0.055(2) Uani 1.00 d . . . C(501) C 1.1294(6) 0.1816(6) 1.0041(7) 0.053(2) Uani 1.00 d . . . H(1) H 0.6467 0.0369 0.2171 0.0784 Uiso 1.00 calc . . . H(2) H 0.8147 0.3515 0.4477 0.0784 Uiso 1.00 calc . . . H(3) H 0.9508 0.1622 0.5699 0.0784 Uiso 1.00 calc . . . H(4) H 0.4215 -0.2738 -0.1085 0.0784 Uiso 1.00 calc . . . H(5) H 0.5982 -0.1087 -0.0211 0.0784 Uiso 1.00 calc . . . H(6) H 0.7940 0.6179 0.3768 0.0784 Uiso 1.00 calc . . . H(7) H 0.8608 0.4483 0.3138 0.0784 Uiso 1.00 calc . . . H(8) H 1.2426 0.1627 0.8361 0.0784 Uiso 1.00 calc . . . H(9) H 1.1322 0.1701 0.5816 0.0784 Uiso 1.00 calc . . . H(10) H 0.3464 -0.3040 0.0912 0.0784 Uiso 1.00 calc . . . H(11) H 0.3048 -0.1995 0.1382 0.0784 Uiso 1.00 calc . . . H(12) H 0.2511 -0.2792 -0.0066 0.0784 Uiso 1.00 calc . . . H(13) H 0.6446 0.5845 0.5806 0.0784 Uiso 1.00 calc . . . H(14) H 0.7097 0.6631 0.5570 0.0784 Uiso 1.00 calc . . . H(15) H 0.6030 0.5872 0.4775 0.0784 Uiso 1.00 calc . . . H(16) H 1.0763 0.1308 0.9756 0.0784 Uiso 1.00 calc . . . H(17) H 1.1768 0.1727 1.0361 0.0784 Uiso 1.00 calc . . . H(18) H 1.1087 0.2407 1.0562 0.0784 Uiso 1.00 calc . . . H(19) H 0.4252 0.0082 0.3041 0.0784 Uiso 1.00 calc . . . H(20) H 0.5058 -0.0723 0.3845 0.0784 Uiso 1.00 calc . . . H(21) H 0.6428 0.4081 0.5886 0.0784 Uiso 1.00 calc . . . H(22) H 0.7585 0.4696 0.7173 0.0784 Uiso 1.00 calc . . . H(23) H 0.9339 0.2276 0.8876 0.0784 Uiso 1.00 calc . . . H(24) H 0.8765 0.1145 0.8047 0.0784 Uiso 1.00 calc . . . H(25) H 0.5344 0.2699 0.3496 0.0784 Uiso 1.00 calc . . . H(26) H 0.4774 0.1607 0.2980 0.0784 Uiso 1.00 calc . . . H(27) H 0.4697 0.2376 0.4372 0.0784 Uiso 1.00 calc . . . H(28) H 0.9240 0.4467 0.8026 0.0784 Uiso 1.00 calc . . . H(29) H 0.9233 0.4236 0.9183 0.0784 Uiso 1.00 calc . . . H(30) H 0.9802 0.3829 0.8095 0.0784 Uiso 1.00 calc . . . H(31) H 0.6525 -0.0899 0.4189 0.0784 Uiso 1.00 calc . . . H(32) H 0.7581 -0.0493 0.5390 0.0784 Uiso 1.00 calc . . . H(33) H 0.6908 -0.0447 0.6020 0.0784 Uiso 1.00 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn(1) 0.0299(3) 0.0344(3) 0.0317(3) 0.0114(3) 0.0148(3) 0.0160(3) Zn(2) 0.0518(4) 0.0604(5) 0.0621(5) 0.0295(4) 0.0327(4) 0.0363(4) Cl(11) 0.0386(7) 0.0411(8) 0.0335(7) 0.0078(6) 0.0120(6) 0.0142(6) Cl(12) 0.0368(7) 0.0416(7) 0.0351(7) 0.0150(6) 0.0218(6) 0.0178(6) Cl(13) 0.0411(8) 0.0540(9) 0.0531(9) 0.0258(7) 0.0198(7) 0.0287(7) Cl(14) 0.0441(8) 0.0345(7) 0.0472(8) 0.0092(6) 0.0210(7) 0.0196(6) Cl(21) 0.0470(9) 0.058(1) 0.094(1) 0.0251(8) 0.0327(9) 0.0360(10) Cl(22) 0.073(1) 0.074(1) 0.066(1) 0.0377(10) 0.0389(10) 0.0464(10) Cl(23) 0.0509(9) 0.0526(9) 0.0608(10) 0.0182(7) 0.0309(8) 0.0262(8) N(11) 0.030(2) 0.029(2) 0.033(2) 0.009(2) 0.014(2) 0.008(2) N(12) 0.033(2) 0.041(3) 0.034(2) 0.007(2) 0.017(2) 0.017(2) N(31) 0.036(2) 0.034(2) 0.043(3) 0.015(2) 0.017(2) 0.020(2) N(32) 0.044(3) 0.035(3) 0.043(3) 0.015(2) 0.023(2) 0.019(2) N(51) 0.030(2) 0.038(2) 0.032(2) 0.014(2) 0.011(2) 0.015(2) N(52) 0.038(3) 0.051(3) 0.034(2) 0.020(2) 0.018(2) 0.020(2) C(1) 0.024(2) 0.034(3) 0.024(2) 0.006(2) 0.014(2) 0.011(2) C(2) 0.030(3) 0.039(3) 0.025(2) 0.013(2) 0.015(2) 0.015(2) C(3) 0.036(3) 0.031(3) 0.031(3) 0.013(2) 0.021(2) 0.016(2) C(4) 0.027(2) 0.034(3) 0.026(3) 0.007(2) 0.014(2) 0.011(2) C(5) 0.027(2) 0.041(3) 0.027(2) 0.016(2) 0.017(2) 0.019(2) C(6) 0.032(3) 0.031(3) 0.030(3) 0.012(2) 0.022(2) 0.013(2) C(11) 0.027(3) 0.031(3) 0.029(3) 0.003(2) 0.011(2) 0.005(2) C(12) 0.024(2) 0.030(3) 0.031(3) 0.009(2) 0.011(2) 0.014(2) C(13) 0.045(3) 0.043(3) 0.034(3) 0.014(3) 0.019(3) 0.008(3) C(14) 0.043(3) 0.057(4) 0.035(3) 0.021(3) 0.023(3) 0.018(3) C(21) 0.041(3) 0.051(4) 0.039(3) 0.018(3) 0.007(3) 0.021(3) C(31) 0.050(3) 0.034(3) 0.040(3) 0.020(3) 0.026(3) 0.017(3) C(32) 0.030(3) 0.026(3) 0.032(3) 0.006(2) 0.012(2) 0.007(2) C(33) 0.053(4) 0.046(4) 0.050(4) 0.017(3) 0.028(3) 0.024(3) C(34) 0.056(4) 0.053(4) 0.051(4) 0.019(3) 0.034(3) 0.026(3) C(41) 0.041(3) 0.041(3) 0.045(4) 0.000(3) 0.007(3) 0.007(3) C(51) 0.035(3) 0.058(4) 0.030(3) 0.022(3) 0.017(2) 0.026(3) C(52) 0.031(3) 0.031(3) 0.024(2) 0.012(2) 0.011(2) 0.013(2) C(53) 0.042(3) 0.057(4) 0.052(4) 0.027(3) 0.025(3) 0.023(3) C(54) 0.048(4) 0.067(4) 0.057(4) 0.030(3) 0.036(3) 0.035(3) C(61) 0.054(4) 0.042(3) 0.053(4) 0.027(3) 0.030(3) 0.024(3) C(101) 0.037(3) 0.030(3) 0.071(4) 0.006(2) 0.025(3) 0.017(3) C(301) 0.062(4) 0.049(4) 0.074(5) 0.034(3) 0.041(4) 0.032(3) C(501) 0.050(4) 0.068(4) 0.036(3) 0.032(3) 0.010(3) 0.026(3) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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 Zn(1) Cl(11) 2.269(1) . . yes Zn(1) Cl(12) 2.360(1) . . yes Zn(1) Cl(13) 2.242(2) . . yes Zn(1) Cl(14) 2.249(2) . . yes Zn(2) Cl(21) 2.203(2) . . yes Zn(2) Cl(22) 2.208(2) . . yes Zn(2) Cl(23) 2.384(2) . . yes Zn(2) Cl(23) 2.348(2) . 2_667 yes N(11) C(12) 1.328(6) . . yes N(11) C(13) 1.377(7) . . yes N(11) C(101) 1.477(7) . . yes N(12) C(12) 1.332(6) . . yes N(12) C(14) 1.374(7) . . yes N(31) C(32) 1.329(6) . . yes N(31) C(33) 1.369(7) . . yes N(31) C(301) 1.459(7) . . yes N(32) C(32) 1.323(7) . . yes N(32) C(34) 1.372(7) . . yes N(51) C(52) 1.336(6) . . yes N(51) C(53) 1.372(7) . . yes N(51) C(501) 1.469(7) . . yes N(52) C(52) 1.334(6) . . yes N(52) C(54) 1.363(7) . . yes C(1) C(2) 1.398(7) . . yes C(1) C(6) 1.398(7) . . yes C(1) C(11) 1.532(6) . . yes C(2) C(3) 1.388(7) . . yes C(2) C(21) 1.518(7) . . yes C(3) C(4) 1.404(7) . . yes C(3) C(31) 1.528(7) . . yes C(4) C(5) 1.405(7) . . yes C(4) C(41) 1.515(7) . . yes C(5) C(6) 1.386(7) . . yes C(5) C(51) 1.514(7) . . yes C(6) C(61) 1.522(7) . . yes C(11) C(12) 1.487(7) . . yes C(13) C(14) 1.346(8) . . yes C(31) C(32) 1.493(7) . . yes C(33) C(34) 1.323(9) . . yes C(51) C(52) 1.474(7) . . yes C(53) C(54) 1.339(8) . . yes #------------------------------------------------------------------------------ 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 Cl(11) Zn(1) Cl(12) 104.64(5) . 1_555 1_555 yes Cl(11) Zn(1) Cl(13) 113.71(6) . 1_555 1_555 yes Cl(11) Zn(1) Cl(14) 110.28(6) . 1_555 1_555 yes Cl(12) Zn(1) Cl(13) 105.86(6) . 1_555 1_555 yes Cl(12) Zn(1) Cl(14) 108.23(6) . 1_555 1_555 yes Cl(13) Zn(1) Cl(14) 113.49(6) . 1_555 1_555 yes Cl(21) Zn(2) Cl(22) 115.44(8) . 1_555 1_555 yes Cl(21) Zn(2) Cl(23) 112.08(8) . 1_555 1_555 yes Cl(21) Zn(2) Cl(23) 113.87(7) . 1_555 2_667 yes Cl(22) Zn(2) Cl(23) 110.85(7) . 1_555 1_555 yes Cl(22) Zn(2) Cl(23) 108.36(7) . 1_555 2_667 yes Cl(23) Zn(2) Cl(23) 94.28(6) . 1_555 2_667 yes Zn(2) Cl(23) Zn(2) 85.72(6) . 1_555 2_667 yes C(12) N(11) C(13) 109.3(4) . 1_555 1_555 yes C(12) N(11) C(101) 125.9(5) . 1_555 1_555 yes C(13) N(11) C(101) 124.7(5) . 1_555 1_555 yes C(12) N(12) C(14) 109.5(4) . 1_555 1_555 yes C(32) N(31) C(33) 109.5(5) . 1_555 1_555 yes C(32) N(31) C(301) 125.3(5) . 1_555 1_555 yes C(33) N(31) C(301) 125.1(5) . 1_555 1_555 yes C(32) N(32) C(34) 109.9(5) . 1_555 1_555 yes C(52) N(51) C(53) 109.0(4) . 1_555 1_555 yes C(52) N(51) C(501) 124.4(5) . 1_555 1_555 yes C(53) N(51) C(501) 126.6(5) . 1_555 1_555 yes C(52) N(52) C(54) 109.8(5) . 1_555 1_555 yes C(2) C(1) C(6) 120.5(4) . 1_555 1_555 yes C(2) C(1) C(11) 120.4(4) . 1_555 1_555 yes C(6) C(1) C(11) 119.0(5) . 1_555 1_555 yes C(1) C(2) C(3) 119.7(5) . 1_555 1_555 yes C(1) C(2) C(21) 120.9(5) . 1_555 1_555 yes C(3) C(2) C(21) 119.4(5) . 1_555 1_555 yes C(2) C(3) C(4) 120.4(5) . 1_555 1_555 yes C(2) C(3) C(31) 120.0(5) . 1_555 1_555 yes C(4) C(3) C(31) 119.6(5) . 1_555 1_555 yes C(3) C(4) C(5) 119.3(4) . 1_555 1_555 yes C(3) C(4) C(41) 120.8(5) . 1_555 1_555 yes C(5) C(4) C(41) 119.9(5) . 1_555 1_555 yes C(4) C(5) C(6) 120.4(5) . 1_555 1_555 yes C(4) C(5) C(51) 119.3(4) . 1_555 1_555 yes C(6) C(5) C(51) 120.3(5) . 1_555 1_555 yes C(1) C(6) C(5) 119.7(5) . 1_555 1_555 yes C(1) C(6) C(61) 120.1(5) . 1_555 1_555 yes C(5) C(6) C(61) 120.3(5) . 1_555 1_555 yes C(1) C(11) C(12) 114.0(4) . 1_555 1_555 yes N(11) C(12) N(12) 107.4(4) . 1_555 1_555 yes N(11) C(12) C(11) 125.0(4) . 1_555 1_555 yes N(12) C(12) C(11) 127.6(4) . 1_555 1_555 yes N(11) C(13) C(14) 107.0(5) . 1_555 1_555 yes N(12) C(14) C(13) 106.7(5) . 1_555 1_555 yes C(3) C(31) C(32) 113.2(4) . 1_555 1_555 yes N(31) C(32) N(32) 106.5(5) . 1_555 1_555 yes N(31) C(32) C(31) 126.8(5) . 1_555 1_555 yes N(32) C(32) C(31) 126.7(5) . 1_555 1_555 yes N(31) C(33) C(34) 107.4(5) . 1_555 1_555 yes N(32) C(34) C(33) 106.7(5) . 1_555 1_555 yes C(5) C(51) C(52) 115.7(4) . 1_555 1_555 yes N(51) C(52) N(52) 106.9(4) . 1_555 1_555 yes N(51) C(52) C(51) 125.1(4) . 1_555 1_555 yes N(52) C(52) C(51) 127.9(4) . 1_555 1_555 yes N(51) C(53) C(54) 107.4(5) . 1_555 1_555 yes N(52) C(54) C(53) 106.9(5) . 1_555 1_555 yes #------------------------------------------------------------------------------ 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 Zn(2) Cl(23) Zn(2) Cl(21) -116.45(8) 1_555 1_555 2_667 2_667 yes Zn(2) Cl(23) Zn(2) Cl(22) 113.64(7) 1_555 1_555 2_667 2_667 yes Zn(2) Cl(23) Zn(2) Cl(23) 0.0 1_555 1_555 2_667 2_667 yes Zn(2) Cl(23) Zn(2) Cl(21) 117.92(7) 1_555 2_667 2_667 2_667 yes Zn(2) Cl(23) Zn(2) Cl(22) -111.50(8) 1_555 2_667 2_667 2_667 yes Zn(2) Cl(23) Zn(2) Cl(23) 0.0 1_555 2_667 2_667 1_555 yes Cl(23) Zn(2) Cl(23) Zn(2) 0.0 1_555 1_555 2_667 2_667 yes Cl(23) Zn(2) Cl(23) Zn(2) 0.0 1_555 2_667 2_667 1_555 yes N(11) C(12) N(12) C(14) -0.3(6) 1_555 1_555 1_555 1_555 yes N(11) C(12) C(11) C(1) 167.9(5) 1_555 1_555 1_555 1_555 yes N(11) C(13) C(14) N(12) -0.5(7) 1_555 1_555 1_555 1_555 yes N(12) C(12) N(11) C(13) -0.1(6) 1_555 1_555 1_555 1_555 yes N(12) C(12) N(11) C(101) 178.4(5) 1_555 1_555 1_555 1_555 yes N(12) C(12) C(11) C(1) -11.5(8) 1_555 1_555 1_555 1_555 yes N(31) C(32) N(32) C(34) 0.4(6) 1_555 1_555 1_555 1_555 yes N(31) C(32) C(31) C(3) 167.2(5) 1_555 1_555 1_555 1_555 yes N(31) C(33) C(34) N(32) 0.1(7) 1_555 1_555 1_555 1_555 yes N(32) C(32) N(31) C(33) -0.3(6) 1_555 1_555 1_555 1_555 yes N(32) C(32) N(31) C(301) -178.0(5) 1_555 1_555 1_555 1_555 yes N(32) C(32) C(31) C(3) -12.8(8) 1_555 1_555 1_555 1_555 yes N(51) C(52) N(52) C(54) 0.0(6) 1_555 1_555 1_555 1_555 yes N(51) C(52) C(51) C(5) 173.8(5) 1_555 1_555 1_555 1_555 yes N(51) C(53) C(54) N(52) -0.3(7) 1_555 1_555 1_555 1_555 yes N(52) C(52) N(51) C(53) -0.2(6) 1_555 1_555 1_555 1_555 yes N(52) C(52) N(51) C(501) 179.3(5) 1_555 1_555 1_555 1_555 yes N(52) C(52) C(51) C(5) -9.1(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -1.6(7) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(31) 179.7(5) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) -4.5(7) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(51) 172.5(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 2.5(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(61) -177.1(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(11) C(12) 101.5(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -0.4(7) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(41) -178.6(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(31) C(32) -85.1(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 0.5(7) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(11) 176.6(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 3.4(7) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(51) -173.5(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(21) 178.2(5) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(31) C(32) 96.1(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(61) 175.1(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(51) C(52) -90.5(6) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(31) 178.4(4) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(1) C(11) -173.6(4) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) C(21) -179.2(5) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(11) C(12) -82.4(6) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(4) C(41) -178.4(5) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(51) C(52) 92.5(6) 1_555 1_555 1_555 1_555 yes C(11) C(1) C(2) C(21) -3.2(7) 1_555 1_555 1_555 1_555 yes C(11) C(1) C(6) C(61) 6.8(7) 1_555 1_555 1_555 1_555 yes C(11) C(12) N(11) C(13) -179.5(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) N(11) C(101) -1.1(8) 1_555 1_555 1_555 1_555 yes C(11) C(12) N(12) C(14) 179.2(5) 1_555 1_555 1_555 1_555 yes C(12) N(11) C(13) C(14) 0.4(7) 1_555 1_555 1_555 1_555 yes C(12) N(12) C(14) C(13) 0.5(7) 1_555 1_555 1_555 1_555 yes C(14) C(13) N(11) C(101) -178.1(5) 1_555 1_555 1_555 1_555 yes C(21) C(2) C(3) C(31) -0.5(7) 1_555 1_555 1_555 1_555 yes C(31) C(3) C(4) C(41) 0.2(7) 1_555 1_555 1_555 1_555 yes C(31) C(32) N(31) C(33) 179.7(5) 1_555 1_555 1_555 1_555 yes C(31) C(32) N(31) C(301) 2.0(8) 1_555 1_555 1_555 1_555 yes C(31) C(32) N(32) C(34) -179.6(5) 1_555 1_555 1_555 1_555 yes C(32) N(31) C(33) C(34) 0.1(7) 1_555 1_555 1_555 1_555 yes C(32) N(32) C(34) C(33) -0.3(7) 1_555 1_555 1_555 1_555 yes C(34) C(33) N(31) C(301) 177.8(6) 1_555 1_555 1_555 1_555 yes C(41) C(4) C(5) C(51) 4.7(7) 1_555 1_555 1_555 1_555 yes C(51) C(5) C(6) C(61) -7.9(7) 1_555 1_555 1_555 1_555 yes C(51) C(52) N(51) C(53) 177.4(5) 1_555 1_555 1_555 1_555 yes C(51) C(52) N(51) C(501) -3.1(8) 1_555 1_555 1_555 1_555 yes C(51) C(52) N(52) C(54) -177.5(5) 1_555 1_555 1_555 1_555 yes C(52) N(51) C(53) C(54) 0.4(7) 1_555 1_555 1_555 1_555 yes C(52) N(52) C(54) C(53) 0.2(7) 1_555 1_555 1_555 1_555 yes C(54) C(53) N(51) C(501) -179.2(6) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ 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 Cl(11) C(14) 3.518(6) . . ? Cl(12) N(32) 3.194(5) . . ? Cl(12) N(12) 3.199(4) . . ? Cl(12) N(52) 3.254(5) . . ? Cl(13) N(51) 3.490(5) . 2_756 ? Cl(14) C(32) 3.468(5) . 2_766 ? Cl(14) N(31) 3.478(4) . 2_766 ? Cl(21) N(51) 3.499(5) . 2_767 ? Cl(21) C(101) 3.538(6) . 2_656 ? Cl(22) N(31) 3.515(5) . 2_666 ? Cl(22) C(21) 3.530(6) . 2_666 ? Cl(22) C(13) 3.547(6) . 1_566 ? Cl(23) C(13) 3.562(7) . 1_566 ? C(1) C(11) 3.478(7) . 2_656 ? C(6) C(11) 3.553(7) . 2_656 ? C(11) C(11) 3.48(1) . 2_656 ? C(41) C(41) 3.46(1) . 2_767 ? #---END