# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 loop_ _publ_author_name 'Hiroyuki Furuta' 'Tomoya Ishizuka' 'Jia-Cheng Liu' 'Atsuhiro Osuka' _publ_contact_author_name 'Hiroyuki Furuta' _publ_contact_author_address ; Department of Chemistry Kyoto University Graduate School of Science Sakyo-ku Kyoto 606-8502 JAPAN ; _publ_contact_author_email HFURUTA@CSTF.KYUSHU-U.AC.JP _publ_section_title ; Modulation of axial coordination in N-confused porphyrin-antimony(V) dibromide complex by proton stimulus ; #------------------------------------------------------------------------------ # End of CIF #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_H-NCP-SbBr2-Br _database_code_CSD 199857 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C44.45 H28.90 Br3 Cl0.90 N4 Sb ' _chemical_formula_moiety 'C44.45 H28.90 Br3 Cl0.90 N4 Sb ' _chemical_formula_weight 1012.41 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pnnm _symmetry_Int_Tables_number 58 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z 1/2+x,1/2-y,1/2-z 1/2-x,1/2+y,1/2-z -x,-y,-z x,y,-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z _cell_length_a 17.781(1) _cell_length_b 7.6026(3) _cell_length_c 15.0019(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2028.0(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25919 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.2 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour violet _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.658 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 3.739 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type ? _diffrn_reflns_number 17597 _diffrn_reflns_av_R_equivalents 0.065 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9985 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9985 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). Disorder on the normal and confused pyrroles was modelled with respective occupancies 0.5. N(1) and N(3) represent the disordered N atom with populations 0.5 and 0.25, respectively. C(1) and C(12) represent the disordered C atom with populations 0.5 and 0.75, respectively. These four disordered atoms were refined isotropically. The geometric coordinates and the temperature factors of N(1) and C(1) were constrained equivalent in the refinement. The N(3) and C(12) atoms were treated similarly. On the disordered atoms, H-atoms were not located and all of other H-atoms were located on geometrically calculated positions and treated as riding. A void between core porphyrins and bromide anions was partially occupied by solvent CH2Cl2 molecule with occupancy 0.45. ; _reflns_number_total 2413 _reflns_number_gt 1494 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0560 _refine_ls_wR_factor_ref 0.0660 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 1494 _refine_ls_number_parameters 129 _refine_ls_goodness_of_fit_ref 0.884 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 2.36 _refine_diff_density_min -2.91 _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) ; Sb Sb -0.587 1.546 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Br Br -0.290 2.459 ;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 Sb(1) Sb 1.0000 0.0000 0.0000 0.0185(3) Uani 4.00 d SP . . Br(1) Br 1.09908(9) 0.2394(2) 0.0000 0.0338(4) Uani 2.00 d SP . . Br(2) Br 1.1238(1) 0.0217(6) 0.5000 0.1026(10) Uani 2.00 d SP . . Cl(1) Cl 0.495(2) 0.175(4) 0.0000 0.19(1) Uiso 0.45(1) d SP . . N(1) N 1.0259(4) -0.0624(4) 0.2815(4) 0.035(2) Uiso 0.25 d P . . N(2) N 1.0832(6) -0.190(1) 0.0000 0.025(3) Uani 2.00 d SP . . N(3) N 1.0000 0.0000 0.1367(7) 0.030(2) Uiso 1.00 d S . . C(1) C 1.0258(4) -0.0624(4) 0.2816(4) 0.035(2) Uiso 0.75 d P . . C(2) C 1.0450(5) -0.106(1) 0.1911(6) 0.026(2) Uani 1.00 d . . . C(3) C 1.0982(5) -0.229(1) 0.1638(5) 0.026(2) Uani 1.00 d . . . C(4) C 1.1179(5) -0.264(1) 0.0766(6) 0.026(2) Uani 1.00 d . . . C(5) C 1.1777(5) -0.374(1) 0.0462(6) 0.024(2) Uani 1.00 d . . . C(6) C 1.1364(6) -0.337(1) 0.2343(6) 0.030(2) Uani 1.00 d . . . C(7) C 1.1182(6) -0.516(2) 0.2395(7) 0.042(3) Uani 1.00 d . . . C(8) C 1.1503(9) -0.614(2) 0.3090(9) 0.063(4) Uani 1.00 d . . . C(9) C 1.1970(8) -0.540(2) 0.3697(8) 0.064(4) Uani 1.00 d . . . C(10) C 1.2144(9) -0.366(2) 0.3638(9) 0.068(5) Uani 1.00 d . . . C(11) C 1.1836(7) -0.263(2) 0.2956(7) 0.050(3) Uani 1.00 d . . . C(12) C 1.0000 0.0000 0.1367(7) 0.015(2) Uiso 1.00 d S . . C(13) C 0.5000 0.0000 0.078(2) 0.12(2) Uiso 0.45(1) d SP . . H(1) H 1.2172 -0.426 0.0802 0.029 Uiso 1.00 calc . . . H(3) H 1.0862 -0.570 0.1966 0.051 Uiso 1.00 calc . . . H(4) H 1.1382 -0.735 0.3149 0.075 Uiso 1.00 calc . . . H(5) H 1.2180 -0.609 0.4162 0.077 Uiso 1.00 calc . . . H(6) H 1.2477 -0.316 0.4061 0.082 Uiso 1.00 calc . . . H(7) H 1.1956 -0.142 0.2914 0.060 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 Sb(1) 0.0230(5) 0.0189(5) 0.0136(5) -0.0014(6) 0.0000 0.0000 Br(1) 0.0357(7) 0.0328(8) 0.0329(7) -0.0122(7) 0.0000 0.0000 Br(2) 0.053(1) 0.197(3) 0.058(1) 0.012(2) 0.0000 0.0000 N(2) 0.026(6) 0.021(5) 0.029(6) 0.012(5) 0.0000 0.0000 C(2) 0.030(5) 0.032(5) 0.016(4) 0.003(4) -0.007(4) 0.004(4) C(3) 0.032(5) 0.027(5) 0.018(4) 0.000(4) -0.004(4) 0.001(4) C(4) 0.028(5) 0.020(4) 0.028(4) -0.002(4) -0.002(3) -0.003(4) C(5) 0.022(4) 0.023(4) 0.026(5) -0.002(4) -0.002(4) -0.004(4) C(6) 0.036(5) 0.041(6) 0.013(4) 0.009(4) -0.002(4) 0.003(4) C(7) 0.051(6) 0.045(7) 0.030(5) 0.008(6) -0.004(4) 0.007(6) C(8) 0.09(1) 0.046(7) 0.047(7) 0.019(7) -0.009(8) 0.015(7) C(9) 0.089(10) 0.07(1) 0.030(6) 0.043(8) -0.016(6) 0.009(6) C(10) 0.08(1) 0.09(1) 0.040(7) 0.028(9) -0.032(7) -0.011(7) C(11) 0.058(7) 0.056(7) 0.036(6) 0.006(6) -0.027(5) -0.007(6) #------------------------------------------------------------------------------ _computing_data_collection . _computing_cell_refinement . _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'teXsan Ver. 1.11' _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 Sb(1) Br(1) 2.533(2) . . yes Sb(1) N(2) 2.07(1) . . yes Sb(1) N(3) 2.05(1) . . yes Cl(1) C(13) 1.77(3) . . yes N(1) C(2) 1.44(1) . . yes N(2) C(4) 1.42(1) . . yes N(3) C(2) 1.40(1) . . yes C(1) C(2) 1.44(1) . . yes C(2) C(3) 1.39(1) . . yes C(3) C(4) 1.38(1) . . yes C(3) C(6) 1.50(1) . . yes C(4) C(5) 1.43(1) . . yes C(5) H(1) 0.95 . . no C(6) C(7) 1.40(2) . . yes C(6) C(11) 1.37(1) . . yes C(7) C(8) 1.40(2) . . yes C(7) H(3) 0.95 . . no C(8) C(9) 1.36(2) . . yes C(8) H(4) 0.95 . . no C(9) C(10) 1.36(2) . . yes C(9) H(5) 0.95 . . no C(10) C(11) 1.40(2) . . yes C(10) H(6) 0.95 . . no C(11) H(7) 0.95 . . 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 Br(1) Sb(1) N(2) 90.3(3) . . . yes Br(1) Sb(1) N(3) 90.0 . . . yes N(2) Sb(1) N(3) 90.0 . . . yes Sb(1) N(2) C(4) 125.9(5) . . . yes Sb(1) N(3) C(2) 125.6(5) . . . yes N(1) C(2) N(3) 106.2(7) . . . yes N(1) C(2) C(1) 0.0(4) . . . yes N(1) C(2) C(3) 126.5(8) . . . yes N(3) C(2) C(1) 106.2(7) . . . yes N(3) C(2) C(3) 127.3(8) . . . yes C(1) C(2) C(3) 126.5(8) . . . yes C(2) C(3) C(4) 125.5(8) . . . yes C(2) C(3) C(6) 117.9(7) . . . yes C(4) C(3) C(6) 116.6(8) . . . yes N(2) C(4) C(3) 125.6(8) . . . yes N(2) C(4) C(5) 107.2(7) . . . yes C(3) C(4) C(5) 127.2(8) . . . yes C(4) C(5) H(1) 128.4 . . . no C(3) C(6) C(7) 117.8(8) . . . yes C(3) C(6) C(11) 121.7(10) . . . yes C(7) C(6) C(11) 120.4(10) . . . yes C(6) C(7) C(8) 117(1) . . . yes C(6) C(7) H(3) 121.0 . . . no C(8) C(7) H(3) 121.4 . . . no C(7) C(8) C(9) 121(1) . . . yes C(7) C(8) H(4) 119.4 . . . no C(9) C(8) H(4) 118.8 . . . no C(8) C(9) C(10) 120(1) . . . yes C(8) C(9) H(5) 120.2 . . . no C(10) C(9) H(5) 119.7 . . . no C(9) C(10) C(11) 120(1) . . . yes C(9) C(10) H(6) 119.6 . . . no C(11) C(10) H(6) 120.2 . . . no C(6) C(11) C(10) 119(1) . . . yes C(6) C(11) H(7) 119.7 . . . no C(10) C(11) H(7) 120.3 . . . no Sb(1) C(12) C(2) 125.6(5) . . . 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 Sb(1) N(2) C(4) C(3) 4(1) . . . . yes Sb(1) N(2) C(4) C(5) -173.3(7) . . . . yes Sb(1) N(3) C(2) N(1) -179.7(3) . . . . yes Sb(1) N(3) C(2) C(1) -179.7(3) . . . . yes Sb(1) N(3) C(2) C(3) 0(1) . . . . yes Br(1) Sb(1) N(2) C(4) 88.3(9) . . . . yes Br(1) Sb(1) N(3) C(2) -91.2(5) . . . . yes N(1) C(2) C(3) C(4) -177.1(9) . . . . yes N(1) C(2) C(3) C(6) 4(1) . . . . yes N(2) Sb(1) N(3) C(2) -0.9(6) . . . . yes N(2) C(4) C(3) C(2) -5(1) . . . . yes N(2) C(4) C(3) C(6) 173.0(9) . . . . yes N(3) Sb(1) N(2) C(4) -1.7(9) . . . . yes N(3) C(2) C(3) C(4) 2(1) . . . . yes N(3) C(2) C(3) C(6) -176.0(8) . . . . yes C(1) C(2) C(3) C(4) -177.1(9) . . . . yes C(1) C(2) C(3) C(6) 4(1) . . . . yes C(2) C(3) C(4) C(5) 172.5(9) . . . . yes C(2) C(3) C(6) C(7) 109(1) . . . . yes C(2) C(3) C(6) C(11) -66(1) . . . . yes C(3) C(6) C(7) C(8) -175(1) . . . . yes C(3) C(6) C(11) C(10) 175(1) . . . . yes C(4) C(3) C(6) C(7) -69(1) . . . . yes C(4) C(3) C(6) C(11) 115(1) . . . . yes C(5) C(4) C(3) C(6) -9(1) . . . . yes C(6) C(7) C(8) C(9) 0(1) . . . . yes C(6) C(11) C(10) C(9) 0(1) . . . . yes C(7) C(6) C(11) C(10) 0(1) . . . . yes C(7) C(8) C(9) C(10) 0(2) . . . . yes C(8) C(7) C(6) C(11) 0(1) . . . . yes C(8) C(9) C(10) C(11) 0(2) . . . . yes #------------------------------------------------------------------------------ data_NCP-SbBr2 _database_code_CSD 199858 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C46 H31 Br2 Cl4 N4 Sb ' _chemical_formula_moiety 'C46 H31 Br2 Cl4 N4 Sb ' _chemical_formula_weight 1067.18 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 13.394(2) _cell_length_b 9.9906(7) _cell_length_c 16.672(2) _cell_angle_alpha 90 _cell_angle_beta 95.107(2) _cell_angle_gamma 90 _cell_volume 2222.1(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 11517 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.2 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour violet _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.701 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type ? _diffrn_reflns_number 17492 _diffrn_reflns_av_R_equivalents 0.072 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9883 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9883 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 21 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). Disorder on the normal and confused pyrrole was modelled with respective occupancies 0.5. N(1), N(3), and N(4) represent the disordered N atom with populations 0.25, 0.5, and 0.25, respectively. C(2), C(3), and C(25) represent the disordered C atom with populations 0.5, 0.25, and 0.25, respectively. The geometric coordinates and the temperature factors of the pairs, N(1)-C(25), N(3)-C(2), and N(4)-C(3) were constrained equivalent in the refinement, respectively. The included CH2Cl2 solvent molecule was complicatedly disordered. The occupancies for the each atoms of the solvent was refined. There was still electron density there but we couldn't improve the model further. On the disordered atoms, H-atoms were not located, and all other H-atoms were located on geometrically calculated positions and treated as riding. ; _reflns_number_total 5041 _reflns_number_gt 2731 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0680 _refine_ls_wR_factor_ref 0.1050 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2731 _refine_ls_number_parameters 238 _refine_ls_goodness_of_fit_ref 1.792 _refine_ls_weighting_scheme unit _refine_ls_weighting_details 'w = 1.0' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.36 _refine_diff_density_min -0.81 _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 N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Sb Sb -0.587 1.546 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Br Br -0.290 2.459 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 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) ; 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 Sb(1) Sb 0.0000 0.0000 0.0000 0.0385(3) Uani 2.00 d SP . . Br(1) Br -0.0931(1) 0.1899(2) 0.0653(1) 0.0597(5) Uani 1.00 d . . . Cl(1) Cl 0.435(1) 0.733(2) 0.0287(8) 0.19(1) Uiso 0.61(2) d P . . Cl(2) Cl 0.405(1) 0.916(2) -0.1063(9) 0.285(8) Uiso 1.00 d . . . Cl(3) Cl 0.460(3) 0.559(2) 0.028(1) 0.36(4) Uiso 0.39(2) d P . . N(1) N 0.2873(7) 0.1444(7) 0.1038(7) 0.060(2) Uani 0.25 d P . . N(2) N -0.0124(10) 0.106(1) -0.1080(7) 0.047(4) Uani 1.00 d . . . N(3) N 0.1368(5) 0.0896(5) 0.0339(5) 0.040(1) Uani 0.50 d P . . N(4) N 0.2812(7) 0.2153(7) 0.0318(7) 0.059(2) Uani 0.25 d P . . C(1) C 0.199(1) 0.067(2) 0.1045(9) 0.048(4) Uani 1.00 d . . . C(2) C 0.1368(5) 0.0896(5) 0.0339(5) 0.040(1) Uani 0.50 d P . . C(3) C 0.2812(7) 0.2153(7) 0.0318(7) 0.059(2) Uani 0.75 d P . . C(4) C 0.186(1) 0.182(2) -0.0119(9) 0.048(4) Uani 1.00 d . . . C(5) C 0.148(1) 0.235(1) -0.0881(9) 0.047(5) Uani 1.00 d . . . C(6) C 0.056(1) 0.198(1) -0.1301(9) 0.045(4) Uani 1.00 d . . . C(7) C 0.018(1) 0.249(2) -0.2071(10) 0.058(5) Uani 1.00 d . . . C(8) C -0.071(1) 0.186(2) -0.2302(9) 0.054(5) Uani 1.00 d . . . C(9) C -0.092(1) 0.096(2) -0.1677(9) 0.048(4) Uani 1.00 d . . . C(10) C -0.176(1) 0.019(2) -0.1666(9) 0.049(5) Uani 1.00 d . . . C(11) C 0.213(1) 0.332(2) -0.126(1) 0.059(5) Uani 1.00 d . . . C(12) C 0.294(2) 0.287(2) -0.162(1) 0.083(7) Uani 1.00 d . . . C(13) C 0.355(2) 0.379(3) -0.200(2) 0.11(1) Uani 1.00 d . . . C(14) C 0.331(2) 0.512(3) -0.200(2) 0.12(1) Uani 1.00 d . . . C(15) C 0.252(2) 0.557(2) -0.163(2) 0.12(1) Uani 1.00 d . . . C(16) C 0.191(2) 0.467(2) -0.126(1) 0.081(7) Uani 1.00 d . . . C(17) C -0.249(1) 0.021(2) -0.2410(10) 0.056(5) Uani 1.00 d . . . C(18) C -0.229(1) -0.045(2) -0.309(1) 0.070(6) Uani 1.00 d . . . C(19) C -0.296(2) -0.039(2) -0.377(1) 0.078(7) Uani 1.00 d . . . C(20) C -0.383(2) 0.033(2) -0.374(1) 0.076(7) Uani 1.00 d . . . C(21) C -0.404(2) 0.097(3) -0.307(1) 0.095(8) Uani 1.00 d . . . C(22) C -0.337(2) 0.091(2) -0.240(1) 0.087(7) Uani 1.00 d . . . C(23) C 0.372(2) 0.881(2) -0.008(1) 0.17(2) Uiso 0.82(6) d P . . C(24) C 0.468(2) 0.764(2) -0.073(1) 0.13(7) Uiso 0.18(6) d P . . C(25) C 0.2873(7) 0.1444(7) 0.1038(7) 0.060(2) Uani 0.75 d P . . H(1) H 0.049 0.315 -0.2373 0.071 Uiso 1.00 calc . . . H(2) H -0.111 0.201 -0.2792 0.065 Uiso 1.00 calc . . . H(3) H 0.310 0.194 -0.162 0.103 Uiso 1.00 calc . . . H(4) H 0.412 0.349 -0.226 0.14 Uiso 1.00 calc . . . H(5) H 0.370 0.574 -0.227 0.15 Uiso 1.00 calc . . . H(6) H 0.237 0.650 -0.162 0.15 Uiso 1.00 calc . . . H(7) H 0.135 0.498 -0.100 0.100 Uiso 1.00 calc . . . H(8) H -0.169 -0.096 -0.310 0.082 Uiso 1.00 calc . . . H(9) H -0.282 -0.084 -0.425 0.092 Uiso 1.00 calc . . . H(10) H -0.429 0.038 -0.421 0.090 Uiso 1.00 calc . . . H(11) H -0.464 0.145 -0.305 0.112 Uiso 1.00 calc . . . H(12) H -0.351 0.136 -0.192 0.102 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 Sb(1) 0.0439(7) 0.0384(7) 0.0324(6) -0.0002(8) -0.0019(5) 0.003(3) Br(1) 0.072(1) 0.0498(10) 0.058(1) 0.0047(9) 0.0084(9) -0.006(5) N(1) 0.051(3) 0.073(3) 0.056(3) 0.002(3) 0.000(3) 0.002(2) N(2) 0.061(8) 0.042(7) 0.036(6) 0.006(6) 0.003(6) 0.008(8) N(3) 0.046(2) 0.038(2) 0.037(2) -0.013(2) -0.002(2) -0.005(4) N(4) 0.043(3) 0.059(3) 0.076(3) -0.008(3) 0.008(3) -0.01(0) C(1) 0.054(9) 0.045(9) 0.043(8) 0.006(8) -0.007(7) -0.007(6) C(2) 0.040(2) 0.040(2) 0.040(2) -0.004(2) -0.004(2) -0.004(3) C(3) 0.043(3) 0.059(3) 0.076(3) -0.008(3) 0.008(3) -0.01(0) C(4) 0.051(9) 0.043(8) 0.048(9) 0.002(7) 0.004(7) -0.01(0) C(5) 0.06(1) 0.033(8) 0.049(9) 0.001(7) 0.017(8) -0.0010(9) C(6) 0.058(10) 0.035(8) 0.043(8) 0.008(8) 0.013(7) -0.0002(1) C(7) 0.08(1) 0.046(9) 0.048(10) 0.018(9) 0.024(9) 0.009(9) C(8) 0.06(1) 0.06(1) 0.042(9) 0.010(9) -0.002(8) 0.008(8) C(9) 0.054(10) 0.048(9) 0.038(8) 0.007(8) -0.006(7) 0.008(8) C(10) 0.052(9) 0.045(9) 0.049(9) 0.007(8) -0.009(7) 0.002(2) C(11) 0.08(1) 0.049(10) 0.053(10) -0.010(9) 0.018(9) -0.003(2) C(12) 0.10(2) 0.07(1) 0.09(1) 0.00(1) 0.05(1) -0.005(4) C(13) 0.12(2) 0.11(2) 0.12(2) -0.02(2) 0.07(2) -0.01(0) C(14) 0.15(3) 0.09(2) 0.13(2) -0.03(2) 0.08(2) 0.02(2) C(15) 0.16(3) 0.06(1) 0.16(3) -0.02(2) 0.07(2) 0.02(2) C(16) 0.10(2) 0.04(1) 0.10(2) -0.01(1) 0.04(1) 0.004(4) C(17) 0.062(10) 0.05(1) 0.051(9) 0.004(9) -0.016(7) 0.004(4) C(18) 0.08(1) 0.07(1) 0.05(1) 0.02(1) -0.021(9) 0.004(4) C(19) 0.09(1) 0.09(2) 0.044(10) 0.00(1) -0.013(10) -0.001(0) C(20) 0.07(1) 0.09(2) 0.06(1) -0.02(1) -0.023(10) 0.02(2) C(21) 0.07(1) 0.13(2) 0.08(2) 0.03(1) -0.02(1) 0.003(3) C(22) 0.08(1) 0.10(2) 0.07(1) 0.03(1) -0.02(1) -0.01(0) C(25) 0.051(3) 0.073(3) 0.056(3) 0.002(3) 0.000(3) 0.002(2) #------------------------------------------------------------------------------ _computing_data_collection . _computing_cell_refinement . _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'teXsan Ver. 1.11' _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 Sb(1) Br(1) 2.565(2) . . yes Sb(1) N(2) 2.08(1) . . yes Sb(1) N(3) 2.073(7) . . yes Cl(1) Cl(3) 1.77(3) . . yes Cl(1) C(23) 1.78(3) . . yes Cl(1) C(24) 1.81(3) . . yes Cl(2) C(23) 1.77(3) . . yes Cl(2) C(24) 1.81(3) . . yes N(1) N(4) 1.39(2) . . yes N(1) C(1) 1.41(2) . . yes N(2) C(6) 1.37(2) . . yes N(2) C(9) 1.40(2) . . yes N(3) C(1) 1.40(2) . . yes N(3) C(4) 1.40(2) . . yes N(4) C(4) 1.45(2) . . yes C(2) C(4) 1.40(2) . . yes C(3) C(4) 1.45(2) . . yes C(4) C(5) 1.43(2) . . yes C(5) C(6) 1.40(2) . . yes C(5) C(11) 1.48(2) . . yes C(6) C(7) 1.43(2) . . yes C(7) C(8) 1.37(2) . . yes C(7) H(1) 0.95 . . no C(8) C(9) 1.43(2) . . yes C(8) H(2) 0.95 . . no C(9) C(10) 1.36(2) . . yes C(10) C(17) 1.51(2) . . yes C(11) C(12) 1.37(3) . . yes C(11) C(16) 1.38(2) . . yes C(12) C(13) 1.41(4) . . yes C(12) H(3) 0.95 . . no C(13) C(14) 1.37(4) . . yes C(13) H(4) 0.95 . . no C(14) C(15) 1.35(4) . . yes C(14) H(5) 0.95 . . no C(15) C(16) 1.39(4) . . yes C(15) H(6) 0.95 . . no C(16) H(7) 0.95 . . no C(17) C(18) 1.37(2) . . yes C(17) C(22) 1.37(3) . . yes C(18) C(19) 1.37(3) . . yes C(18) H(8) 0.95 . . no C(19) C(20) 1.37(3) . . yes C(19) H(9) 0.95 . . no C(20) C(21) 1.35(3) . . yes C(20) H(10) 0.95 . . no C(21) C(22) 1.37(3) . . yes C(21) H(11) 0.95 . . no C(22) H(12) 0.95 . . 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 Br(1) Sb(1) N(2) 89.2(3) . . . yes Br(1) Sb(1) N(3) 90.9(2) . . . yes N(2) Sb(1) N(3) 90.9(4) . . . yes Cl(3) Cl(1) C(23) 153(1) . . . yes Cl(3) Cl(1) C(24) 95(1) . . . yes C(23) Cl(1) C(24) 72(1) . . . yes C(23) Cl(2) C(24) 72(1) . . . yes N(4) N(1) C(1) 107.5(10) . . . yes Sb(1) N(2) C(6) 124.7(9) . . . yes Sb(1) N(2) C(9) 125(1) . . . yes C(6) N(2) C(9) 110(1) . . . yes Sb(1) N(3) C(1) 127.4(8) . . . yes Sb(1) N(3) C(4) 125.6(8) . . . yes C(1) N(3) C(4) 107.0(10) . . . yes N(1) N(4) C(4) 107.3(9) . . . yes N(1) C(1) N(3) 110(1) . . . yes Sb(1) C(2) C(1) 127.4(8) . . . yes Sb(1) C(2) C(4) 125.6(8) . . . yes C(1) C(2) C(4) 107.0(10) . . . yes N(1) C(3) C(4) 107.3(9) . . . yes N(3) C(4) N(4) 108(1) . . . yes N(3) C(4) C(5) 125(1) . . . yes N(4) C(4) C(5) 126(1) . . . yes C(4) C(5) C(6) 125(1) . . . yes C(4) C(5) C(11) 116(1) . . . yes C(6) C(5) C(11) 118(1) . . . yes N(2) C(6) C(5) 127(1) . . . yes N(2) C(6) C(7) 106(1) . . . yes C(5) C(6) C(7) 125(1) . . . yes C(6) C(7) C(8) 109(1) . . . yes C(6) C(7) H(1) 125.5 . . . no C(8) C(7) H(1) 125.5 . . . no C(7) C(8) C(9) 108(1) . . . yes C(7) C(8) H(2) 126.0 . . . no C(9) C(8) H(2) 126.0 . . . no N(2) C(9) C(8) 106(1) . . . yes N(2) C(9) C(10) 127(1) . . . yes C(8) C(9) C(10) 125(1) . . . yes C(9) C(10) C(17) 117(1) . . . yes C(5) C(11) C(12) 119(1) . . . yes C(5) C(11) C(16) 120(1) . . . yes C(12) C(11) C(16) 119(1) . . . yes C(11) C(12) C(13) 119(2) . . . yes C(11) C(12) H(3) 120.1 . . . no C(13) C(12) H(3) 120.1 . . . no C(12) C(13) C(14) 119(2) . . . yes C(12) C(13) H(4) 120.4 . . . no C(14) C(13) H(4) 120.4 . . . no C(13) C(14) C(15) 121(2) . . . yes C(13) C(14) H(5) 119.6 . . . no C(15) C(14) H(5) 119.4 . . . no C(14) C(15) C(16) 120(2) . . . yes C(14) C(15) H(6) 119.8 . . . no C(16) C(15) H(6) 120.0 . . . no C(11) C(16) C(15) 120(2) . . . yes C(11) C(16) H(7) 120.0 . . . no C(15) C(16) H(7) 119.9 . . . no C(10) C(17) C(18) 120(1) . . . yes C(10) C(17) C(22) 119(1) . . . yes C(18) C(17) C(22) 119(1) . . . yes C(17) C(18) C(19) 119(1) . . . yes C(17) C(18) H(8) 120.3 . . . no C(19) C(18) H(8) 120.3 . . . no C(18) C(19) C(20) 119(1) . . . yes C(18) C(19) H(9) 120.1 . . . no C(20) C(19) H(9) 120.1 . . . no C(19) C(20) C(21) 120(1) . . . yes C(19) C(20) H(10) 119.7 . . . no C(21) C(20) H(10) 120.1 . . . no C(20) C(21) C(22) 119(2) . . . yes C(20) C(21) H(11) 120.1 . . . no C(22) C(21) H(11) 120.1 . . . no C(17) C(22) C(21) 120(1) . . . yes C(17) C(22) H(12) 119.9 . . . no C(21) C(22) H(12) 119.9 . . . no Cl(1) C(23) Cl(2) 109(1) . . . yes Cl(1) C(24) Cl(2) 106(1) . . . yes N(4) C(25) C(1) 107.5(10) . . . 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 Sb(1) N(2) C(6) C(5) 2(2) . . . . yes Sb(1) N(2) C(6) C(7) -178(1) . . . . yes Sb(1) N(2) C(9) C(8) 179(1) . . . . yes Sb(1) N(2) C(9) C(10) 1(2) . . . . yes Sb(1) N(3) C(1) N(1) 177.9(7) . . . . yes Sb(1) N(3) C(4) N(4) -177.4(6) . . . . yes Sb(1) N(3) C(4) C(5) 3(1) . . . . yes Br(1) Sb(1) N(2) C(6) 89(1) . . . . yes Br(1) Sb(1) N(2) C(9) -89(1) . . . . yes Br(1) Sb(1) N(3) C(1) 91.9(10) . . . . yes Br(1) Sb(1) N(3) C(4) -90.2(9) . . . . yes Cl(1) C(23) Cl(2) C(24) 1(1) . . . . yes Cl(1) C(24) Cl(2) C(23) -1(1) . . . . yes Cl(2) C(23) Cl(1) Cl(3) -65(4) . . . . yes Cl(2) C(23) Cl(1) C(24) -1(1) . . . . yes Cl(2) C(24) Cl(1) Cl(3) 157(1) . . . . yes Cl(2) C(24) Cl(1) C(23) 1(1) . . . . yes N(1) N(4) C(4) N(3) -1(1) . . . . yes N(1) N(4) C(4) C(5) 178(1) . . . . yes N(1) C(1) N(3) C(4) 0(1) . . . . yes N(2) Sb(1) N(3) C(1) -178(1) . . . . yes N(2) Sb(1) N(3) C(4) -1.0(10) . . . . yes N(2) C(6) C(5) C(4) 0(2) . . . . yes N(2) C(6) C(5) C(11) 176(1) . . . . yes N(2) C(6) C(7) C(8) 0(1) . . . . yes N(2) C(9) C(8) C(7) 0(1) . . . . yes N(2) C(9) C(10) C(17) -177(1) . . . . yes N(3) Sb(1) N(2) C(6) -1(1) . . . . yes N(3) Sb(1) N(2) C(9) 179(1) . . . . yes N(3) C(1) N(1) N(4) 0(1) . . . . yes N(3) C(4) C(5) C(6) -2(2) . . . . yes N(3) C(4) C(5) C(11) -179(1) . . . . yes N(4) C(4) N(3) C(1) 0(1) . . . . yes N(4) C(4) C(5) C(6) 178(1) . . . . yes N(4) C(4) C(5) C(11) 0(2) . . . . yes C(1) N(1) N(4) C(4) 0(1) . . . . yes C(1) N(3) C(4) C(5) -178(1) . . . . yes C(2) Sb(1) N(2) C(6) -1(1) . . . . yes C(2) Sb(1) N(2) C(9) 179(1) . . . . yes C(2) C(4) C(5) C(6) -2(2) . . . . yes C(2) C(4) C(5) C(11) -179(1) . . . . yes C(3) C(4) C(5) C(6) 178(1) . . . . yes C(3) C(4) C(5) C(11) 0(2) . . . . yes C(4) C(5) C(6) C(7) -178(1) . . . . yes C(4) C(5) C(11) C(12) 76(2) . . . . yes C(4) C(5) C(11) C(16) -104(1) . . . . yes C(5) C(6) N(2) C(9) -178(1) . . . . yes C(5) C(6) C(7) C(8) 177(1) . . . . yes C(5) C(11) C(12) C(13) 178(1) . . . . yes C(5) C(11) C(16) C(15) -178(1) . . . . yes C(6) N(2) C(9) C(8) 0(1) . . . . yes C(6) N(2) C(9) C(10) -177(1) . . . . yes C(6) C(5) C(11) C(12) -101(1) . . . . yes C(6) C(5) C(11) C(16) 78(2) . . . . yes C(6) C(7) C(8) C(9) 0(1) . . . . yes C(7) C(6) N(2) C(9) 0(1) . . . . yes C(7) C(6) C(5) C(11) -1(2) . . . . yes C(7) C(8) C(9) C(10) 177(1) . . . . yes C(8) C(9) C(10) C(17) 5(2) . . . . yes C(9) C(10) C(17) C(18) 74(2) . . . . yes C(9) C(10) C(17) C(22) -104(2) . . . . yes C(10) C(17) C(18) C(19) -178(1) . . . . yes C(10) C(17) C(22) C(21) 178(1) . . . . yes C(11) C(12) C(13) C(14) 0(3) . . . . yes C(11) C(16) C(15) C(14) 1(3) . . . . yes C(12) C(11) C(16) C(15) 0(3) . . . . yes C(12) C(13) C(14) C(15) 2(3) . . . . yes C(13) C(12) C(11) C(16) 0(2) . . . . yes C(13) C(14) C(15) C(16) -2(4) . . . . yes C(17) C(18) C(19) C(20) 0(3) . . . . yes C(17) C(22) C(21) C(20) 0(3) . . . . yes C(18) C(17) C(22) C(21) -1(3) . . . . yes C(18) C(19) C(20) C(21) 0(3) . . . . yes C(19) C(18) C(17) C(22) 1(2) . . . . yes C(19) C(20) C(21) C(22) 0(3) . . . . yes C(19) C(20) C(21) C(22) 0(3) . . . . yes #------------------------------------------------------------------------------ # End of CIF #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_TPP-SbBr2-Br3 _database_code_CSD 199859 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C45.50 H29.50 Br5 Cl4.50 N4 Sb ' _chemical_formula_moiety 'C45.50 H29.50 Br5 Cl4.50 N4 Sb ' _chemical_formula_weight 1313.07 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 22.5586(3) _cell_length_b 17.5209(3) _cell_length_c 22.9152(4) _cell_angle_alpha 90 _cell_angle_beta 90.0793(6) _cell_angle_gamma 90 _cell_volume 9057.2(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 113471 _cell_measurement_theta_min 1.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.2 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour violet _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.926 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 5.337 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type ? _diffrn_reflns_number 79395 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_theta_max 27.45 _diffrn_measured_fraction_theta_max 0.9938 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.9938 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 20581 _reflns_number_gt 13346 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0580 _refine_ls_wR_factor_ref 0.0770 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 13346 _refine_ls_number_parameters 1080 _refine_ls_goodness_of_fit_ref 1.191 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 3.75 _refine_diff_density_min -2.44 _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) ; Br Br -0.290 2.459 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Sb Sb -0.587 1.546 ;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 Sb(1) Sb 0.42399(3) 0.24204(4) -0.33427(3) 0.0170(2) Uani 1.00 d . . . Sb(2) Sb 0.42221(3) 0.22372(4) 0.16887(3) 0.0139(1) Uani 1.00 d . . . Br(1) Br 0.46620(4) 0.12157(6) -0.37782(5) 0.0229(3) Uani 1.00 d . . . Br(2) Br 0.37775(4) 0.35736(7) -0.28800(5) 0.0265(3) Uani 1.00 d . . . Br(3) Br 0.38017(4) 0.10424(6) 0.12312(4) 0.0193(2) Uani 1.00 d . . . Br(4) Br 0.46341(4) 0.34432(6) 0.21254(4) 0.0199(2) Uani 1.00 d . . . Br(5) Br 0.67999(7) 0.0978(1) -0.07483(7) 0.0704(6) Uani 1.00 d . . . Br(6) Br 0.67453(5) 0.2429(1) -0.08077(5) 0.0563(4) Uani 1.00 d . . . Br(7) Br 0.67141(8) 0.3886(1) -0.08586(8) 0.0803(7) Uani 1.00 d . . . Br(8) Br 0.09019(6) -0.73962(7) -0.19023(5) 0.0364(3) Uani 1.00 d . . . Br(9) Br 0.09067(4) -0.72597(6) -0.07872(5) 0.0261(3) Uani 1.00 d . . . Br(10) Br 0.09260(6) -0.70669(8) 0.02929(6) 0.0378(3) Uani 1.00 d . . . Cl(1) Cl 0.7275(2) -0.2209(2) -0.0218(2) 0.0517(9) Uiso 1.00 d . . . Cl(2) Cl 0.7917(2) -0.0820(3) -0.0082(2) 0.066(1) Uiso 1.00 d . . . Cl(3) Cl 0.7607(2) -0.1720(2) 0.0939(2) 0.0459(8) Uiso 1.00 d . . . Cl(4) Cl 0.1517(1) -0.5270(2) -0.1336(2) 0.0423(7) Uiso 1.00 d . . . Cl(5) Cl 0.2566(2) -0.5959(2) -0.1827(2) 0.0577(10) Uiso 1.00 d . . . Cl(6) Cl 0.2349(1) -0.6067(2) -0.0590(1) 0.0412(7) Uiso 1.00 d . . . Cl(7) Cl 0.0215(2) -0.9868(2) -0.1951(2) 0.0532(9) Uiso 1.00 d . . . Cl(8) Cl 0.1466(2) -0.9475(2) -0.1992(2) 0.0525(9) Uiso 1.00 d . . . Cl(9) Cl 0.0914(2) -0.9752(3) -0.0891(2) 0.067(1) Uiso 1.00 d . . . N(1) N 0.3586(3) 0.2419(6) -0.3983(4) 0.024(2) Uani 1.00 d . . . N(2) N 0.4769(3) 0.3104(5) -0.3868(4) 0.020(2) Uani 1.00 d . . . N(3) N 0.4893(3) 0.2439(5) -0.2705(3) 0.018(2) Uani 1.00 d . . . N(4) N 0.3717(3) 0.1741(5) -0.2805(3) 0.020(2) Uani 1.00 d . . . N(5) N 0.3672(3) 0.2948(5) 0.1192(4) 0.017(2) Uani 1.00 d . . . N(6) N 0.4864(3) 0.2285(5) 0.1041(3) 0.016(2) Uani 1.00 d . . . N(7) N 0.4769(3) 0.1534(5) 0.2181(3) 0.018(2) Uani 1.00 d . . . N(8) N 0.3583(3) 0.2189(5) 0.2345(3) 0.016(2) Uani 1.00 d . . . C(1) C 0.3034(4) 0.2061(7) -0.3933(5) 0.026(3) Uani 1.00 d . . . C(2) C 0.2717(4) 0.2225(7) -0.4454(5) 0.031(3) Uani 1.00 d . . . C(3) C 0.3080(5) 0.2638(7) -0.4824(5) 0.032(3) Uani 1.00 d . . . C(4) C 0.3614(4) 0.2774(6) -0.4518(4) 0.023(3) Uani 1.00 d . . . C(5) C 0.4098(4) 0.3211(6) -0.4731(4) 0.021(3) Uani 1.00 d . . . C(6) C 0.4616(4) 0.3370(6) -0.4417(4) 0.018(2) Uani 1.00 d . . . C(7) C 0.5073(4) 0.3881(6) -0.4611(5) 0.023(3) Uani 1.00 d . . . C(8) C 0.5478(4) 0.3925(6) -0.4168(5) 0.022(3) Uani 1.00 d . . . C(9) C 0.5301(4) 0.3452(6) -0.3703(4) 0.017(2) Uani 1.00 d . . . C(10) C 0.5596(4) 0.3348(6) -0.3170(4) 0.017(2) Uani 1.00 d . . . C(11) C 0.5400(4) 0.2882(6) -0.2713(4) 0.015(2) Uani 1.00 d . . . C(12) C 0.5696(4) 0.2782(6) -0.2155(5) 0.023(3) Uani 1.00 d . . . C(13) C 0.5365(4) 0.2314(6) -0.1834(4) 0.021(3) Uani 1.00 d . . . C(14) C 0.4856(4) 0.2077(6) -0.2160(4) 0.018(2) Uani 1.00 d . . . C(15) C 0.4401(4) 0.1602(6) -0.1968(4) 0.017(2) Uani 1.00 d . . . C(16) C 0.3874(4) 0.1445(6) -0.2280(4) 0.019(2) Uani 1.00 d . . . C(17) C 0.3403(4) 0.0959(6) -0.2088(4) 0.020(3) Uani 1.00 d . . . C(18) C 0.2964(4) 0.0986(6) -0.2492(4) 0.022(3) Uani 1.00 d . . . C(19) C 0.3142(4) 0.1467(6) -0.2955(4) 0.020(3) Uani 1.00 d . . . C(20) C 0.2829(4) 0.1636(6) -0.3468(5) 0.023(3) Uani 1.00 d . . . C(21) C 0.4037(4) 0.3500(6) -0.5340(4) 0.021(3) Uani 1.00 d . . . C(22) C 0.3595(4) 0.4030(6) -0.5491(5) 0.024(3) Uani 1.00 d . . . C(23) C 0.3531(5) 0.4248(6) -0.6064(5) 0.028(3) Uani 1.00 d . . . C(24) C 0.3879(4) 0.3934(6) -0.6486(5) 0.025(3) Uani 1.00 d . . . C(25) C 0.4315(5) 0.3409(7) -0.6340(5) 0.031(3) Uani 1.00 d . . . C(26) C 0.4399(5) 0.3192(7) -0.5769(5) 0.024(3) Uani 1.00 d . . . C(27) C 0.6179(4) 0.3741(6) -0.3093(4) 0.018(2) Uani 1.00 d . . . C(28) C 0.6651(4) 0.3559(6) -0.3462(5) 0.023(3) Uani 1.00 d . . . C(29) C 0.7201(5) 0.3874(6) -0.3366(5) 0.030(3) Uani 1.00 d . . . C(30) C 0.7300(5) 0.4364(7) -0.2899(5) 0.030(3) Uani 1.00 d . . . C(31) C 0.6840(5) 0.4556(7) -0.2538(5) 0.031(3) Uani 1.00 d . . . C(32) C 0.6270(5) 0.4254(6) -0.2621(5) 0.025(3) Uani 1.00 d . . . C(33) C 0.4473(4) 0.1300(6) -0.1371(4) 0.018(2) Uani 1.00 d . . . C(34) C 0.4976(5) 0.0881(6) -0.1216(5) 0.025(3) Uani 1.00 d . . . C(35) C 0.5082(5) 0.0708(6) -0.0640(5) 0.027(3) Uani 1.00 d . . . C(36) C 0.4681(5) 0.0922(6) -0.0220(5) 0.028(3) Uani 1.00 d . . . C(37) C 0.4172(5) 0.1296(6) -0.0368(5) 0.027(3) Uani 1.00 d . . . C(38) C 0.4069(5) 0.1504(6) -0.0943(4) 0.024(3) Uani 1.00 d . . . C(39) C 0.2206(4) 0.1371(6) -0.3518(4) 0.020(3) Uani 1.00 d . . . C(40) C 0.1770(4) 0.1686(7) -0.3160(5) 0.027(3) Uani 1.00 d . . . C(41) C 0.1176(5) 0.1510(7) -0.3259(5) 0.033(3) Uani 1.00 d . . . C(42) C 0.1019(5) 0.1008(7) -0.3687(5) 0.028(3) Uani 1.00 d . . . C(43) C 0.1448(5) 0.0664(7) -0.4035(5) 0.030(3) Uani 1.00 d . . . C(44) C 0.2040(5) 0.0853(7) -0.3953(5) 0.028(3) Uani 1.00 d . . . C(45) C 0.3160(4) 0.3291(6) 0.1407(4) 0.017(2) Uani 1.00 d . . . C(46) C 0.3024(4) 0.3905(6) 0.1021(4) 0.020(3) Uani 1.00 d . . . C(47) C 0.3434(4) 0.3940(6) 0.0593(5) 0.021(3) Uani 1.00 d . . . C(48) C 0.3863(4) 0.3341(6) 0.0701(4) 0.016(2) Uani 1.00 d . . . C(49) C 0.4370(4) 0.3210(6) 0.0372(4) 0.016(2) Uani 1.00 d . . . C(50) C 0.4837(4) 0.2722(6) 0.0525(4) 0.016(2) Uani 1.00 d . . . C(51) C 0.5376(4) 0.2589(6) 0.0215(4) 0.018(2) Uani 1.00 d . . . C(52) C 0.5711(4) 0.2110(6) 0.0516(4) 0.021(3) Uani 1.00 d . . . C(53) C 0.5399(4) 0.1897(6) 0.1037(4) 0.017(2) Uani 1.00 d . . . C(54) C 0.5600(4) 0.1391(6) 0.1475(4) 0.019(3) Uani 1.00 d . . . C(55) C 0.5293(4) 0.1200(6) 0.1990(4) 0.019(3) Uani 1.00 d . . . C(56) C 0.5461(4) 0.0645(6) 0.2393(5) 0.022(3) Uani 1.00 d . . . C(57) C 0.5056(5) 0.0620(6) 0.2833(5) 0.022(3) Uani 1.00 d . . . C(58) C 0.4611(4) 0.1185(6) 0.2703(4) 0.018(2) Uani 1.00 d . . . C(59) C 0.4100(4) 0.1318(6) 0.3039(4) 0.016(2) Uani 1.00 d . . . C(60) C 0.3622(4) 0.1785(6) 0.2855(4) 0.017(2) Uani 1.00 d . . . C(61) C 0.3094(4) 0.1911(6) 0.3185(5) 0.022(3) Uani 1.00 d . . . C(62) C 0.2735(4) 0.2383(6) 0.2863(4) 0.022(3) Uani 1.00 d . . . C(63) C 0.3044(4) 0.2587(6) 0.2336(4) 0.016(2) Uani 1.00 d . . . C(64) C 0.2858(4) 0.3089(6) 0.1920(4) 0.017(2) Uani 1.00 d . . . C(65) C 0.4444(4) 0.3599(6) -0.0202(5) 0.021(3) Uani 1.00 d . . . C(66) C 0.4032(5) 0.3456(6) -0.0649(5) 0.026(3) Uani 1.00 d . . . C(67) C 0.4115(6) 0.3738(7) -0.1202(5) 0.035(3) Uani 1.00 d . . . C(68) C 0.4603(6) 0.4192(8) -0.1315(5) 0.040(4) Uani 1.00 d . . . C(69) C 0.5009(6) 0.4363(8) -0.0879(5) 0.038(4) Uani 1.00 d . . . C(70) C 0.4916(5) 0.4069(6) -0.0327(5) 0.027(3) Uani 1.00 d . . . C(71) C 0.6188(4) 0.1022(6) 0.1371(4) 0.018(2) Uani 1.00 d . . . C(72) C 0.6274(4) 0.0558(6) 0.0892(5) 0.022(3) Uani 1.00 d . . . C(73) C 0.6837(5) 0.0266(7) 0.0768(5) 0.029(3) Uani 1.00 d . . . C(74) C 0.7308(5) 0.0441(7) 0.1136(5) 0.032(3) Uani 1.00 d . . . C(75) C 0.7219(5) 0.0886(7) 0.1626(5) 0.029(3) Uani 1.00 d . . . C(76) C 0.6668(4) 0.1176(7) 0.1757(5) 0.024(3) Uani 1.00 d . . . C(77) C 0.4070(4) 0.0948(6) 0.3624(4) 0.017(2) Uani 1.00 d . . . C(78) C 0.4532(5) 0.1100(6) 0.4017(4) 0.024(3) Uani 1.00 d . . . C(79) C 0.4511(5) 0.0783(7) 0.4563(5) 0.035(3) Uani 1.00 d . . . C(80) C 0.4057(6) 0.0307(8) 0.4736(5) 0.038(4) Uani 1.00 d . . . C(81) C 0.3597(5) 0.0165(7) 0.4337(5) 0.032(3) Uani 1.00 d . . . C(82) C 0.3607(5) 0.0477(6) 0.3789(5) 0.024(3) Uani 1.00 d . . . C(83) C 0.2261(4) 0.3460(6) 0.2020(4) 0.016(2) Uani 1.00 d . . . C(84) C 0.2129(4) 0.3839(6) 0.2537(5) 0.022(3) Uani 1.00 d . . . C(85) C 0.1565(5) 0.4132(6) 0.2642(5) 0.025(3) Uani 1.00 d . . . C(86) C 0.1121(5) 0.4041(6) 0.2229(5) 0.026(3) Uani 1.00 d . . . C(87) C 0.1247(4) 0.3681(6) 0.1707(5) 0.026(3) Uani 1.00 d . . . C(88) C 0.1822(4) 0.3397(6) 0.1594(5) 0.022(3) Uani 1.00 d . . . C(89) C 0.7822(6) -0.1755(8) 0.0200(6) 0.042(3) Uiso 1.00 d . . . C(90) C 0.2014(5) -0.6056(7) -0.1288(5) 0.036(3) Uiso 1.00 d . . . C(91) C 0.0807(5) -0.9382(8) -0.1587(6) 0.039(3) Uiso 1.00 d . . . H(1) H 0.2322 0.2068 -0.4536 0.037 Uiso 1.00 calc . . . H(2) H 0.2991 0.2806 -0.5209 0.039 Uiso 1.00 calc . . . H(3) H 0.5091 0.4135 -0.4977 0.027 Uiso 1.00 calc . . . H(4) H 0.5823 0.4235 -0.4175 0.026 Uiso 1.00 calc . . . H(5) H 0.6062 0.3007 -0.2045 0.028 Uiso 1.00 calc . . . H(6) H 0.5451 0.2161 -0.1445 0.025 Uiso 1.00 calc . . . H(7) H 0.3401 0.0666 -0.1740 0.024 Uiso 1.00 calc . . . H(8) H 0.2595 0.0726 -0.2471 0.026 Uiso 1.00 calc . . . H(9) H 0.3356 0.4256 -0.5197 0.029 Uiso 1.00 calc . . . H(10) H 0.3235 0.4609 -0.6168 0.033 Uiso 1.00 calc . . . H(11) H 0.3823 0.4073 -0.6883 0.030 Uiso 1.00 calc . . . H(12) H 0.4557 0.3194 -0.6636 0.037 Uiso 1.00 calc . . . H(13) H 0.4700 0.2836 -0.5669 0.029 Uiso 1.00 calc . . . H(14) H 0.6590 0.3207 -0.3772 0.027 Uiso 1.00 calc . . . H(15) H 0.7516 0.3766 -0.3629 0.036 Uiso 1.00 calc . . . H(16) H 0.7684 0.4566 -0.2826 0.036 Uiso 1.00 calc . . . H(17) H 0.6907 0.4892 -0.2220 0.037 Uiso 1.00 calc . . . H(18) H 0.5951 0.4397 -0.2374 0.031 Uiso 1.00 calc . . . H(19) H 0.5241 0.0709 -0.1509 0.030 Uiso 1.00 calc . . . H(20) H 0.5435 0.0446 -0.0533 0.033 Uiso 1.00 calc . . . H(21) H 0.4757 0.0803 0.0177 0.033 Uiso 1.00 calc . . . H(22) H 0.3892 0.1426 -0.0075 0.033 Uiso 1.00 calc . . . H(23) H 0.3723 0.1780 -0.1049 0.028 Uiso 1.00 calc . . . H(24) H 0.1881 0.2012 -0.2847 0.032 Uiso 1.00 calc . . . H(25) H 0.0880 0.1757 -0.3033 0.040 Uiso 1.00 calc . . . H(26) H 0.0612 0.0887 -0.3746 0.034 Uiso 1.00 calc . . . H(27) H 0.1337 0.0302 -0.4324 0.036 Uiso 1.00 calc . . . H(28) H 0.2333 0.0622 -0.4193 0.033 Uiso 1.00 calc . . . H(29) H 0.2695 0.4241 0.1060 0.024 Uiso 1.00 calc . . . H(30) H 0.3443 0.4298 0.0282 0.025 Uiso 1.00 calc . . . H(31) H 0.5478 0.2808 -0.0151 0.022 Uiso 1.00 calc . . . H(32) H 0.6095 0.1932 0.0411 0.025 Uiso 1.00 calc . . . H(33) H 0.5805 0.0335 0.2362 0.026 Uiso 1.00 calc . . . H(34) H 0.5065 0.0286 0.3159 0.026 Uiso 1.00 calc . . . H(35) H 0.3009 0.1716 0.3563 0.027 Uiso 1.00 calc . . . H(36) H 0.2344 0.2538 0.2961 0.026 Uiso 1.00 calc . . . H(37) H 0.3693 0.3153 -0.0566 0.031 Uiso 1.00 calc . . . H(38) H 0.3840 0.3623 -0.1504 0.042 Uiso 1.00 calc . . . H(39) H 0.4659 0.4397 -0.1694 0.048 Uiso 1.00 calc . . . H(40) H 0.5347 0.4667 -0.0960 0.045 Uiso 1.00 calc . . . H(41) H 0.5191 0.4184 -0.0026 0.033 Uiso 1.00 calc . . . H(42) H 0.5950 0.0430 0.0646 0.026 Uiso 1.00 calc . . . H(43) H 0.6901 -0.0050 0.0437 0.034 Uiso 1.00 calc . . . H(44) H 0.7696 0.0269 0.1047 0.039 Uiso 1.00 calc . . . H(45) H 0.7540 0.0981 0.1885 0.035 Uiso 1.00 calc . . . H(46) H 0.6610 0.1479 0.2096 0.029 Uiso 1.00 calc . . . H(47) H 0.4860 0.1404 0.3900 0.029 Uiso 1.00 calc . . . H(48) H 0.4821 0.0887 0.4833 0.042 Uiso 1.00 calc . . . H(49) H 0.4047 0.0101 0.5120 0.045 Uiso 1.00 calc . . . H(50) H 0.3281 -0.0163 0.4448 0.038 Uiso 1.00 calc . . . H(51) H 0.3303 0.0362 0.3516 0.028 Uiso 1.00 calc . . . H(52) H 0.2432 0.3904 0.2821 0.027 Uiso 1.00 calc . . . H(53) H 0.1488 0.4397 0.2995 0.030 Uiso 1.00 calc . . . H(54) H 0.0733 0.4227 0.2304 0.031 Uiso 1.00 calc . . . H(55) H 0.0948 0.3623 0.1417 0.031 Uiso 1.00 calc . . . H(56) H 0.1909 0.3153 0.1235 0.026 Uiso 1.00 calc . . . H(57) H 0.8185 -0.2027 0.0166 0.050 Uiso 1.00 calc . . . H(58) H 0.1802 -0.6518 -0.1350 0.043 Uiso 1.00 calc . . . H(59) H 0.0708 -0.8857 -0.1556 0.047 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 Sb(1) 0.0106(3) 0.0278(4) 0.0126(3) -0.0032(3) -0.0014(2) 0.0059(3) Sb(2) 0.0106(3) 0.0209(3) 0.0104(3) 0.0013(3) 0.0003(2) 0.0023(3) Br(1) 0.0193(5) 0.0289(6) 0.0206(5) -0.0045(4) -0.0008(4) 0.0020(5) Br(2) 0.0201(5) 0.0348(6) 0.0247(6) 0.0053(5) 0.0032(4) 0.0031(5) Br(3) 0.0177(5) 0.0225(5) 0.0176(5) -0.0012(4) 0.0004(4) -0.0003(4) Br(4) 0.0169(5) 0.0268(5) 0.0162(5) -0.0024(4) -0.0001(4) -0.0014(4) Br(5) 0.0474(9) 0.130(2) 0.0339(8) -0.0196(10) -0.0034(7) 0.0137(9) Br(6) 0.0199(5) 0.132(2) 0.0171(6) -0.0025(7) -0.0007(4) 0.0046(8) Br(7) 0.060(1) 0.126(2) 0.055(1) 0.020(1) 0.0045(8) -0.001(1) Br(8) 0.0498(7) 0.0295(6) 0.0299(7) 0.0012(6) -0.0127(5) -0.0022(5) Br(9) 0.0210(5) 0.0268(6) 0.0306(6) 0.0016(4) -0.0023(4) 0.0010(5) Br(10) 0.0397(7) 0.0436(7) 0.0301(7) 0.0064(6) 0.0087(5) -0.0014(6) N(1) 0.012(4) 0.045(6) 0.014(4) -0.010(4) -0.005(3) 0.010(4) N(2) 0.014(4) 0.028(5) 0.018(4) -0.006(4) 0.001(3) 0.002(4) N(3) 0.018(4) 0.026(5) 0.009(4) -0.001(4) 0.000(3) 0.005(4) N(4) 0.016(4) 0.036(5) 0.009(4) -0.002(4) 0.002(3) 0.009(4) N(5) 0.016(4) 0.020(4) 0.015(4) 0.004(3) -0.004(3) 0.002(3) N(6) 0.010(4) 0.022(4) 0.015(4) 0.000(3) -0.003(3) 0.000(4) N(7) 0.014(4) 0.029(5) 0.012(4) 0.002(4) -0.003(3) 0.004(4) N(8) 0.008(3) 0.027(5) 0.013(4) 0.001(3) 0.003(3) 0.002(4) C(1) 0.016(5) 0.041(7) 0.022(6) -0.004(5) -0.002(4) 0.006(5) C(2) 0.012(4) 0.060(8) 0.021(6) -0.015(5) -0.013(4) 0.014(6) C(3) 0.025(5) 0.047(7) 0.025(6) -0.009(5) -0.012(5) 0.015(6) C(4) 0.019(5) 0.036(6) 0.014(5) -0.001(5) -0.002(4) 0.008(5) C(5) 0.019(5) 0.027(6) 0.017(5) 0.000(4) 0.001(4) 0.002(4) C(6) 0.018(5) 0.027(6) 0.009(5) 0.004(4) 0.003(4) 0.004(4) C(7) 0.023(5) 0.025(6) 0.020(6) 0.000(4) 0.004(4) 0.004(5) C(8) 0.016(5) 0.028(6) 0.022(6) -0.012(4) -0.005(4) 0.003(5) C(9) 0.011(4) 0.021(5) 0.019(5) 0.000(4) -0.003(4) 0.001(4) C(10) 0.015(4) 0.021(5) 0.016(5) -0.001(4) 0.000(4) -0.006(4) C(11) 0.008(4) 0.022(5) 0.016(5) 0.000(4) -0.001(4) 0.002(4) C(12) 0.015(5) 0.030(6) 0.025(6) 0.003(4) -0.006(4) 0.002(5) C(13) 0.027(5) 0.022(5) 0.015(5) -0.005(4) -0.009(4) 0.000(4) C(14) 0.017(5) 0.023(5) 0.015(5) 0.005(4) 0.001(4) 0.002(4) C(15) 0.019(5) 0.024(5) 0.009(5) -0.003(4) 0.002(4) 0.002(4) C(16) 0.011(4) 0.032(6) 0.014(5) 0.000(4) -0.002(4) 0.007(4) C(17) 0.018(5) 0.031(6) 0.011(5) -0.004(4) 0.000(4) 0.002(4) C(18) 0.014(5) 0.031(6) 0.019(5) -0.006(4) 0.005(4) 0.003(5) C(19) 0.010(4) 0.030(6) 0.019(5) -0.005(4) -0.003(4) 0.003(5) C(20) 0.020(5) 0.026(6) 0.022(6) 0.000(4) 0.004(4) 0.001(5) C(21) 0.024(5) 0.023(5) 0.017(5) -0.005(4) -0.004(4) 0.007(4) C(22) 0.019(5) 0.032(6) 0.021(6) 0.003(5) 0.002(4) 0.004(5) C(23) 0.029(6) 0.029(6) 0.024(6) 0.006(5) -0.007(5) 0.006(5) C(24) 0.024(5) 0.036(6) 0.013(5) -0.007(5) -0.004(4) 0.010(5) C(25) 0.031(6) 0.041(7) 0.020(6) 0.002(5) 0.006(5) 0.000(5) C(26) 0.023(5) 0.033(6) 0.016(5) 0.006(5) -0.001(4) 0.005(5) C(27) 0.011(4) 0.026(5) 0.017(5) -0.005(4) -0.004(4) 0.004(4) C(28) 0.023(5) 0.020(5) 0.026(6) -0.001(4) -0.006(4) -0.002(5) C(29) 0.016(5) 0.028(6) 0.045(8) -0.003(5) 0.005(5) 0.010(5) C(30) 0.018(5) 0.030(6) 0.040(7) -0.005(5) -0.012(5) 0.009(5) C(31) 0.039(7) 0.026(6) 0.027(6) -0.010(5) -0.017(5) 0.001(5) C(32) 0.021(5) 0.034(6) 0.022(6) -0.004(5) -0.002(4) 0.000(5) C(33) 0.014(4) 0.025(5) 0.013(5) -0.005(4) -0.004(4) 0.005(4) C(34) 0.025(5) 0.026(6) 0.025(6) -0.001(5) -0.001(4) 0.003(5) C(35) 0.025(5) 0.025(6) 0.032(7) -0.002(5) -0.007(5) 0.010(5) C(36) 0.034(6) 0.029(6) 0.021(6) -0.008(5) -0.009(5) 0.008(5) C(37) 0.034(6) 0.030(6) 0.017(6) -0.002(5) 0.000(5) 0.000(5) C(38) 0.032(6) 0.026(6) 0.013(5) 0.000(5) 0.001(4) 0.003(4) C(39) 0.012(4) 0.030(6) 0.017(5) -0.005(4) -0.001(4) 0.007(4) C(40) 0.021(5) 0.036(6) 0.023(6) -0.005(5) -0.005(4) -0.006(5) C(41) 0.017(5) 0.045(7) 0.038(7) 0.002(5) 0.002(5) -0.005(6) C(42) 0.015(5) 0.033(6) 0.038(7) -0.005(5) -0.007(5) -0.001(5) C(43) 0.024(6) 0.036(7) 0.030(7) -0.009(5) -0.001(5) -0.003(5) C(44) 0.022(5) 0.039(7) 0.023(6) 0.009(5) -0.005(4) -0.001(5) C(45) 0.010(4) 0.026(5) 0.014(5) -0.003(4) -0.001(4) -0.006(4) C(46) 0.021(5) 0.023(5) 0.016(5) 0.004(4) 0.000(4) 0.006(4) C(47) 0.021(5) 0.020(5) 0.022(6) 0.004(4) -0.007(4) 0.003(4) C(48) 0.015(4) 0.025(5) 0.008(5) 0.001(4) -0.004(4) 0.001(4) C(49) 0.016(4) 0.020(5) 0.013(5) -0.004(4) -0.004(4) 0.001(4) C(50) 0.014(4) 0.021(5) 0.013(5) -0.005(4) 0.000(4) 0.001(4) C(51) 0.020(5) 0.021(5) 0.014(5) 0.006(4) 0.003(4) 0.000(4) C(52) 0.019(5) 0.025(6) 0.019(5) 0.000(4) 0.007(4) -0.002(4) C(53) 0.014(4) 0.024(5) 0.012(5) 0.001(4) 0.001(4) 0.002(4) C(54) 0.021(5) 0.020(5) 0.016(5) 0.000(4) 0.001(4) 0.000(4) C(55) 0.019(5) 0.024(5) 0.013(5) -0.002(4) 0.003(4) -0.001(4) C(56) 0.020(5) 0.022(5) 0.022(6) 0.010(4) -0.002(4) 0.002(4) C(57) 0.029(5) 0.016(5) 0.021(6) -0.001(4) 0.002(4) 0.007(4) C(58) 0.020(5) 0.024(5) 0.011(5) -0.002(4) -0.003(4) 0.001(4) C(59) 0.013(4) 0.023(5) 0.013(5) -0.003(4) 0.000(4) 0.002(4) C(60) 0.013(4) 0.023(5) 0.015(5) -0.004(4) 0.002(4) 0.001(4) C(61) 0.019(5) 0.031(6) 0.017(5) -0.001(4) 0.005(4) 0.002(5) C(62) 0.014(4) 0.031(6) 0.020(5) 0.002(4) 0.007(4) 0.005(5) C(63) 0.008(4) 0.020(5) 0.020(5) -0.003(4) 0.004(4) 0.000(4) C(64) 0.009(4) 0.023(5) 0.019(5) -0.002(4) -0.003(4) -0.004(4) C(65) 0.022(5) 0.023(5) 0.019(5) 0.009(4) 0.002(4) 0.002(4) C(66) 0.026(5) 0.029(6) 0.024(6) 0.007(5) 0.001(5) 0.003(5) C(67) 0.044(7) 0.041(7) 0.019(6) 0.019(6) -0.009(5) 0.002(5) C(68) 0.047(8) 0.049(8) 0.023(7) 0.018(6) 0.016(6) 0.015(6) C(69) 0.037(7) 0.043(8) 0.033(7) 0.005(6) 0.015(6) 0.015(6) C(70) 0.026(5) 0.032(6) 0.023(6) 0.002(5) 0.005(5) 0.009(5) C(71) 0.010(4) 0.024(5) 0.020(5) 0.000(4) 0.004(4) 0.005(4) C(72) 0.016(5) 0.029(6) 0.022(6) 0.002(4) -0.002(4) 0.007(5) C(73) 0.029(6) 0.034(6) 0.024(6) 0.011(5) 0.007(5) 0.007(5) C(74) 0.017(5) 0.040(7) 0.040(7) 0.010(5) 0.009(5) 0.017(6) C(75) 0.016(5) 0.039(7) 0.032(7) -0.006(5) -0.003(5) 0.005(5) C(76) 0.014(5) 0.038(7) 0.021(6) 0.003(5) 0.001(4) -0.002(5) C(77) 0.015(4) 0.029(6) 0.008(5) -0.003(4) -0.002(4) 0.003(4) C(78) 0.024(5) 0.033(6) 0.015(5) -0.004(5) 0.000(4) 0.002(5) C(79) 0.035(6) 0.044(7) 0.026(7) 0.000(6) -0.014(5) 0.002(6) C(80) 0.052(8) 0.049(8) 0.013(6) -0.005(6) 0.002(5) 0.010(6) C(81) 0.032(6) 0.034(7) 0.029(7) -0.010(5) 0.002(5) 0.009(5) C(82) 0.025(5) 0.027(6) 0.020(6) -0.005(5) 0.002(4) 0.003(5) C(83) 0.007(4) 0.024(5) 0.016(5) 0.003(4) -0.002(4) 0.003(4) C(84) 0.017(5) 0.024(5) 0.027(6) -0.001(4) 0.003(4) 0.000(5) C(85) 0.031(6) 0.021(5) 0.022(6) 0.001(5) 0.008(5) -0.001(5) C(86) 0.018(5) 0.030(6) 0.030(6) 0.012(5) 0.004(4) 0.006(5) C(87) 0.017(5) 0.027(6) 0.034(7) 0.002(4) -0.004(5) 0.008(5) C(88) 0.018(5) 0.022(5) 0.025(6) 0.000(4) 0.006(4) 0.004(5) #------------------------------------------------------------------------------ _computing_data_collection . _computing_cell_refinement . _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'teXsan Ver. 1.11' _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 Sb(1) Br(1) 2.522(1) . . yes Sb(1) Br(2) 2.510(1) . . yes Sb(1) N(1) 2.079(8) . . yes Sb(1) N(2) 2.076(8) . . yes Sb(1) N(3) 2.074(8) . . yes Sb(1) N(4) 2.081(8) . . yes Sb(2) Br(3) 2.526(1) . . yes Sb(2) Br(4) 2.516(1) . . yes Sb(2) N(5) 2.093(8) . . yes Sb(2) N(6) 2.076(8) . . yes Sb(2) N(7) 2.076(8) . . yes Sb(2) N(8) 2.086(8) . . yes Br(5) Br(6) 2.548(3) . . yes Br(6) Br(7) 2.555(3) . . yes Br(8) Br(9) 2.566(2) . . yes Br(9) Br(10) 2.498(2) . . yes Cl(1) C(89) 1.75(1) . . yes Cl(2) C(89) 1.77(1) . . yes Cl(3) C(89) 1.76(1) . . yes Cl(4) C(90) 1.78(1) . . yes Cl(5) C(90) 1.76(1) . . yes Cl(6) C(90) 1.77(1) . . yes Cl(7) C(91) 1.79(1) . . yes Cl(8) C(91) 1.76(1) . . yes Cl(9) C(91) 1.74(1) . . yes N(1) C(1) 1.40(1) . . yes N(1) C(4) 1.38(1) . . yes N(2) C(6) 1.39(1) . . yes N(2) C(9) 1.40(1) . . yes N(3) C(11) 1.38(1) . . yes N(3) C(14) 1.40(1) . . yes N(4) C(16) 1.36(1) . . yes N(4) C(19) 1.42(1) . . yes N(5) C(45) 1.39(1) . . yes N(5) C(48) 1.39(1) . . yes N(6) C(50) 1.41(1) . . yes N(6) C(53) 1.38(1) . . yes N(7) C(55) 1.39(1) . . yes N(7) C(58) 1.39(1) . . yes N(8) C(60) 1.37(1) . . yes N(8) C(63) 1.40(1) . . yes C(1) C(2) 1.42(1) . . yes C(1) C(20) 1.38(2) . . yes C(2) C(3) 1.39(2) . . yes C(2) H(1) 0.95 . . no C(3) C(4) 1.41(1) . . yes C(3) H(2) 0.95 . . no C(4) C(5) 1.42(1) . . yes C(5) C(6) 1.40(1) . . yes C(5) C(21) 1.49(1) . . yes C(6) C(7) 1.44(1) . . yes C(7) C(8) 1.37(1) . . yes C(7) H(3) 0.95 . . no C(8) C(9) 1.41(1) . . yes C(8) H(4) 0.95 . . no C(9) C(10) 1.40(1) . . yes C(10) C(11) 1.40(1) . . yes C(10) C(27) 1.49(1) . . yes C(11) C(12) 1.45(1) . . yes C(12) C(13) 1.33(1) . . yes C(13) C(14) 1.43(1) . . yes C(14) C(15) 1.39(1) . . yes C(15) C(16) 1.41(1) . . yes C(15) C(33) 1.48(1) . . yes C(16) C(17) 1.43(1) . . yes C(17) C(18) 1.36(1) . . yes C(17) H(7) 0.95 . . no C(18) C(19) 1.41(1) . . yes C(18) H(8) 0.95 . . no C(19) C(20) 1.40(1) . . yes C(20) C(39) 1.48(1) . . yes C(21) C(22) 1.41(1) . . yes C(21) C(26) 1.39(1) . . yes C(22) C(23) 1.37(2) . . yes C(22) H(9) 0.95 . . no C(23) C(24) 1.36(2) . . yes C(23) H(10) 0.95 . . no C(24) C(25) 1.39(2) . . yes C(24) H(11) 0.95 . . no C(25) C(26) 1.38(2) . . yes C(25) H(12) 0.95 . . no C(26) H(13) 0.95 . . no C(27) C(28) 1.40(1) . . yes C(27) C(32) 1.42(1) . . yes C(28) C(29) 1.38(1) . . yes C(28) H(14) 0.95 . . no C(29) C(30) 1.39(2) . . yes C(29) H(15) 0.95 . . no C(30) C(31) 1.37(2) . . yes C(30) H(16) 0.95 . . no C(31) C(32) 1.40(2) . . yes C(31) H(17) 0.95 . . no C(32) H(18) 0.95 . . no C(33) C(34) 1.40(1) . . yes C(33) C(38) 1.39(1) . . yes C(34) C(35) 1.37(2) . . yes C(34) H(19) 0.95 . . no C(35) C(36) 1.37(2) . . yes C(35) H(20) 0.95 . . no C(36) C(37) 1.37(2) . . yes C(36) H(21) 0.95 . . no C(37) C(38) 1.39(1) . . yes C(37) H(22) 0.95 . . no C(38) H(23) 0.95 . . no C(39) C(40) 1.40(1) . . yes C(39) C(44) 1.40(2) . . yes C(40) C(41) 1.39(1) . . yes C(40) H(24) 0.95 . . no C(41) C(42) 1.36(2) . . yes C(41) H(25) 0.95 . . no C(42) C(43) 1.39(2) . . yes C(42) H(26) 0.95 . . no C(43) C(44) 1.39(1) . . yes C(43) H(27) 0.95 . . no C(44) H(28) 0.95 . . no C(45) C(46) 1.43(1) . . yes C(45) C(64) 1.40(1) . . yes C(46) C(47) 1.35(1) . . yes C(46) H(29) 0.95 . . no C(47) C(48) 1.45(1) . . yes C(47) H(30) 0.95 . . no C(48) C(49) 1.39(1) . . yes C(49) C(50) 1.40(1) . . yes C(49) C(65) 1.49(1) . . yes C(50) C(51) 1.43(1) . . yes C(51) C(52) 1.32(1) . . yes C(51) H(31) 0.95 . . no C(52) C(53) 1.44(1) . . yes C(52) H(32) 0.95 . . no C(53) C(54) 1.41(1) . . yes C(54) C(55) 1.41(1) . . yes C(54) C(71) 1.50(1) . . yes C(55) C(56) 1.39(1) . . yes C(56) C(57) 1.36(1) . . yes C(56) H(33) 0.95 . . no C(57) C(58) 1.44(1) . . yes C(57) H(34) 0.95 . . no C(58) C(59) 1.41(1) . . yes C(59) C(60) 1.42(1) . . yes C(59) C(77) 1.49(1) . . yes C(60) C(61) 1.43(1) . . yes C(61) C(62) 1.37(1) . . yes C(61) H(35) 0.95 . . no C(62) C(63) 1.44(1) . . yes C(62) H(36) 0.95 . . no C(63) C(64) 1.36(1) . . yes C(64) C(83) 1.51(1) . . yes C(65) C(66) 1.40(1) . . yes C(65) C(70) 1.38(1) . . yes C(66) C(67) 1.37(2) . . yes C(66) H(37) 0.95 . . no C(67) C(68) 1.38(2) . . yes C(67) H(38) 0.95 . . no C(68) C(69) 1.39(2) . . yes C(69) C(70) 1.38(2) . . yes C(69) H(40) 0.95 . . no C(70) H(41) 0.95 . . no C(71) C(72) 1.38(1) . . yes C(71) C(76) 1.42(1) . . yes C(72) C(73) 1.40(1) . . yes C(72) H(42) 0.95 . . no C(73) C(74) 1.39(2) . . yes C(73) H(43) 0.95 . . no C(74) C(75) 1.38(2) . . yes C(74) H(44) 0.95 . . no C(75) C(76) 1.38(1) . . yes C(75) H(45) 0.95 . . no C(76) H(46) 0.95 . . no C(77) C(78) 1.40(1) . . yes C(77) C(82) 1.38(1) . . yes C(78) C(79) 1.37(2) . . yes C(78) H(47) 0.95 . . no C(79) C(80) 1.38(2) . . yes C(79) H(48) 0.95 . . no C(80) C(81) 1.41(2) . . yes C(80) H(49) 0.95 . . no C(81) C(82) 1.37(2) . . yes C(81) H(50) 0.95 . . no C(82) H(51) 0.95 . . no C(83) C(84) 1.39(1) . . yes C(83) C(88) 1.39(1) . . yes C(84) C(85) 1.39(1) . . yes C(84) H(52) 0.95 . . no C(85) C(86) 1.39(2) . . yes C(85) H(53) 0.95 . . no C(86) C(87) 1.38(2) . . yes C(86) H(54) 0.95 . . no C(87) C(88) 1.41(1) . . yes C(87) H(55) 0.95 . . no C(88) H(56) 0.95 . . no C(89) H(57) 0.95 . . no C(90) H(58) 0.95 . . no C(91) H(59) 0.95 . . 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 Br(1) Sb(1) Br(2) 176.77(5) . . . yes Br(1) Sb(1) N(1) 89.3(3) . . . yes Br(1) Sb(1) N(2) 92.1(2) . . . yes Br(1) Sb(1) N(3) 91.4(2) . . . yes Br(1) Sb(1) N(4) 88.3(2) . . . yes Br(2) Sb(1) N(1) 90.2(3) . . . yes Br(2) Sb(1) N(2) 91.1(2) . . . yes Br(2) Sb(1) N(3) 89.1(2) . . . yes Br(2) Sb(1) N(4) 88.5(2) . . . yes N(1) Sb(1) N(2) 90.0(3) . . . yes N(1) Sb(1) N(3) 179.2(4) . . . yes N(1) Sb(1) N(4) 90.8(3) . . . yes N(2) Sb(1) N(3) 89.5(3) . . . yes N(2) Sb(1) N(4) 179.1(3) . . . yes N(3) Sb(1) N(4) 89.7(3) . . . yes Br(3) Sb(2) Br(4) 178.77(4) . . . yes Br(3) Sb(2) N(5) 92.6(2) . . . yes Br(3) Sb(2) N(6) 89.9(2) . . . yes Br(3) Sb(2) N(7) 87.5(2) . . . yes Br(3) Sb(2) N(8) 90.3(2) . . . yes Br(4) Sb(2) N(5) 86.2(2) . . . yes Br(4) Sb(2) N(6) 89.6(2) . . . yes Br(4) Sb(2) N(7) 93.6(2) . . . yes Br(4) Sb(2) N(8) 90.2(2) . . . yes N(5) Sb(2) N(6) 90.1(3) . . . yes N(5) Sb(2) N(7) 179.9(3) . . . yes N(5) Sb(2) N(8) 90.4(3) . . . yes N(6) Sb(2) N(7) 89.9(3) . . . yes N(6) Sb(2) N(8) 179.5(3) . . . yes N(7) Sb(2) N(8) 89.7(3) . . . yes Br(5) Br(6) Br(7) 178.73(7) . . . yes Br(8) Br(9) Br(10) 177.46(6) . . . yes Sb(1) N(1) C(1) 125.0(7) . . . yes Sb(1) N(1) C(4) 126.5(7) . . . yes C(1) N(1) C(4) 108.5(8) . . . yes Sb(1) N(2) C(6) 125.3(6) . . . yes Sb(1) N(2) C(9) 126.1(6) . . . yes C(6) N(2) C(9) 108.2(8) . . . yes Sb(1) N(3) C(11) 125.9(6) . . . yes Sb(1) N(3) C(14) 125.2(6) . . . yes C(11) N(3) C(14) 108.4(8) . . . yes Sb(1) N(4) C(16) 126.6(6) . . . yes Sb(1) N(4) C(19) 124.6(6) . . . yes C(16) N(4) C(19) 108.7(8) . . . yes Sb(2) N(5) C(45) 123.8(6) . . . yes Sb(2) N(5) C(48) 123.5(6) . . . yes C(45) N(5) C(48) 109.3(8) . . . yes Sb(2) N(6) C(50) 126.3(6) . . . yes Sb(2) N(6) C(53) 126.4(6) . . . yes C(50) N(6) C(53) 107.3(7) . . . yes Sb(2) N(7) C(55) 125.7(6) . . . yes Sb(2) N(7) C(58) 125.1(6) . . . yes C(55) N(7) C(58) 107.8(8) . . . yes Sb(2) N(8) C(60) 126.4(6) . . . yes Sb(2) N(8) C(63) 124.7(6) . . . yes C(60) N(8) C(63) 108.9(7) . . . yes N(1) C(1) C(2) 106.8(9) . . . yes N(1) C(1) C(20) 127.1(9) . . . yes C(2) C(1) C(20) 126.0(9) . . . yes C(1) C(2) C(3) 108.8(9) . . . yes C(1) C(2) H(1) 125.4 . . . no C(3) C(2) H(1) 125.8 . . . no C(2) C(3) C(4) 106.7(10) . . . yes C(2) C(3) H(2) 127.2 . . . no C(4) C(3) H(2) 126.1 . . . no N(1) C(4) C(3) 109.0(9) . . . yes N(1) C(4) C(5) 125.9(9) . . . yes C(3) C(4) C(5) 125.0(10) . . . yes C(4) C(5) C(6) 124.9(9) . . . yes C(4) C(5) C(21) 115.8(9) . . . yes C(6) C(5) C(21) 119.3(9) . . . yes N(2) C(6) C(5) 127.4(9) . . . yes N(2) C(6) C(7) 108.1(8) . . . yes C(5) C(6) C(7) 124.4(9) . . . yes C(6) C(7) C(8) 106.6(9) . . . yes C(6) C(7) H(3) 126.6 . . . no C(8) C(7) H(3) 126.8 . . . no C(7) C(8) C(9) 109.9(9) . . . yes C(7) C(8) H(4) 124.6 . . . no C(9) C(8) H(4) 125.5 . . . no N(2) C(9) C(8) 107.2(8) . . . yes N(2) C(9) C(10) 125.8(9) . . . yes C(8) C(9) C(10) 127.0(9) . . . yes C(9) C(10) C(11) 125.3(8) . . . yes C(9) C(10) C(27) 117.3(8) . . . yes C(11) C(10) C(27) 117.4(8) . . . yes N(3) C(11) C(10) 126.9(8) . . . yes N(3) C(11) C(12) 107.5(8) . . . yes C(10) C(11) C(12) 125.6(8) . . . yes C(11) C(12) C(13) 107.7(9) . . . yes C(11) C(12) H(5) 125.6 . . . no C(13) C(12) H(5) 126.7 . . . no C(12) C(13) C(14) 109.9(9) . . . yes C(12) C(13) H(6) 125.4 . . . no C(14) C(13) H(6) 124.7 . . . no N(3) C(14) C(13) 106.5(8) . . . yes N(3) C(14) C(15) 126.6(9) . . . yes C(13) C(14) C(15) 126.8(9) . . . yes C(14) C(15) C(16) 125.2(9) . . . yes C(14) C(15) C(33) 115.3(8) . . . yes C(16) C(15) C(33) 119.4(8) . . . yes N(4) C(16) C(15) 126.3(9) . . . yes N(4) C(16) C(17) 107.9(8) . . . yes C(15) C(16) C(17) 125.8(9) . . . yes C(16) C(17) C(18) 108.1(9) . . . yes C(16) C(17) H(7) 125.9 . . . no C(18) C(17) H(7) 126.0 . . . no C(17) C(18) C(19) 109.0(9) . . . yes C(17) C(18) H(8) 126.1 . . . no C(19) C(18) H(8) 125.0 . . . no N(4) C(19) C(18) 106.3(8) . . . yes N(4) C(19) C(20) 126.0(9) . . . yes C(18) C(19) C(20) 127.7(9) . . . yes C(1) C(20) C(19) 126.3(9) . . . yes C(1) C(20) C(39) 115.3(9) . . . yes C(19) C(20) C(39) 118.4(9) . . . yes C(5) C(21) C(22) 121.2(9) . . . yes C(5) C(21) C(26) 118.5(9) . . . yes C(22) C(21) C(26) 120.1(9) . . . yes C(21) C(22) C(23) 119.4(10) . . . yes C(21) C(22) H(9) 120.2 . . . no C(23) C(22) H(9) 120.3 . . . no C(22) C(23) C(24) 120(1) . . . yes C(22) C(23) H(10) 119.8 . . . no C(24) C(23) H(10) 119.7 . . . no C(23) C(24) C(25) 120.3(10) . . . yes C(23) C(24) H(11) 120.1 . . . no C(25) C(24) H(11) 119.6 . . . no C(24) C(25) C(26) 120(1) . . . yes C(24) C(25) H(12) 119.9 . . . no C(26) C(25) H(12) 119.5 . . . no C(21) C(26) C(25) 119.1(10) . . . yes C(21) C(26) H(13) 120.4 . . . no C(25) C(26) H(13) 120.5 . . . no C(10) C(27) C(28) 119.7(9) . . . yes C(10) C(27) C(32) 120.5(9) . . . yes C(28) C(27) C(32) 119.7(9) . . . yes C(27) C(28) C(29) 120.0(10) . . . yes C(27) C(28) H(14) 119.3 . . . no C(29) C(28) H(14) 120.7 . . . no C(28) C(29) C(30) 120(1) . . . yes C(28) C(29) H(15) 119.5 . . . no C(30) C(29) H(15) 119.5 . . . no C(29) C(30) C(31) 119(1) . . . yes C(29) C(30) H(16) 120.8 . . . no C(31) C(30) H(16) 119.6 . . . no C(30) C(31) C(32) 121(1) . . . yes C(30) C(31) H(17) 119.7 . . . no C(32) C(31) H(17) 118.9 . . . no C(27) C(32) C(31) 118.2(9) . . . yes C(27) C(32) H(18) 120.7 . . . no C(31) C(32) H(18) 121.1 . . . no C(15) C(33) C(34) 120.9(9) . . . yes C(15) C(33) C(38) 119.5(9) . . . yes C(34) C(33) C(38) 119.3(9) . . . yes C(33) C(34) C(35) 120.1(10) . . . yes C(33) C(34) H(19) 119.8 . . . no C(35) C(34) H(19) 120.1 . . . no C(34) C(35) C(36) 119(1) . . . yes C(34) C(35) H(20) 119.9 . . . no C(36) C(35) H(20) 120.3 . . . no C(35) C(36) C(37) 120(1) . . . yes C(35) C(36) H(21) 119.5 . . . no C(37) C(36) H(21) 119.7 . . . no C(36) C(37) C(38) 120(1) . . . yes C(36) C(37) H(22) 119.9 . . . no C(38) C(37) H(22) 119.9 . . . no C(33) C(38) C(37) 119.7(10) . . . yes C(33) C(38) H(23) 119.4 . . . no C(37) C(38) H(23) 120.9 . . . no C(20) C(39) C(40) 119.9(9) . . . yes C(20) C(39) C(44) 120.6(9) . . . yes C(40) C(39) C(44) 119.3(9) . . . yes C(39) C(40) C(41) 119(1) . . . yes C(39) C(40) H(24) 119.7 . . . no C(41) C(49) H(24) 120.7 . . . no C(40) C(41) C(42) 120(1) . . . yes C(40) C(41) H(25) 119.1 . . . no C(42) C(41) H(25) 120.2 . . . no C(41) C(42) C(43) 120.7(10) . . . yes C(41) C(42) H(26) 119.8 . . . no C(43) C(42) H(26) 119.5 . . . no C(42) C(43) C(44) 119(1) . . . yes C(42) C(43) H(27) 120.4 . . . no C(44) C(43) H(27) 120.3 . . . no C(39) C(44) C(43) 120.4(10) . . . yes C(39) C(44) H(28) 120.3 . . . no C(43) C(44) H(28) 119.3 . . . no N(5) C(45) C(46) 106.6(8) . . . yes N(5) C(45) C(64) 126.2(9) . . . yes C(46) C(45) C(64) 127.2(9) . . . yes C(45) C(46) C(47) 109.7(9) . . . yes C(45) C(46) H(29) 125.2 . . . no C(47) C(46) H(29) 125.1 . . . no C(46) C(47) C(48) 107.5(9) . . . yes C(46) C(47) H(30) 126.1 . . . no C(48) C(47) H(30) 126.4 . . . no N(5) C(48) C(47) 106.9(8) . . . yes N(5) C(48) C(49) 127.9(9) . . . yes C(47) C(48) C(49) 125.2(9) . . . yes C(48) C(49) C(50) 125.7(9) . . . yes C(48) C(49) C(65) 119.8(8) . . . yes C(50) C(49) C(65) 114.5(8) . . . yes N(6) C(50) C(49) 124.9(8) . . . yes N(6) C(50) C(51) 107.1(8) . . . yes C(49) C(50) C(51) 128.0(9) . . . yes C(50) C(51) C(52) 109.3(9) . . . yes C(50) C(51) H(31) 125.6 . . . no C(52) C(51) H(31) 125.2 . . . no C(51) C(52) C(53) 108.5(9) . . . yes C(51) C(52) H(32) 126.6 . . . no C(53) C(52) H(32) 124.9 . . . no N(6) C(53) C(52) 107.8(8) . . . yes N(6) C(53) C(54) 125.6(8) . . . yes C(52) C(53) C(54) 126.5(9) . . . yes C(53) C(54) C(55) 125.8(9) . . . yes C(53) C(54) C(71) 116.3(8) . . . yes C(55) C(54) C(71) 117.9(9) . . . yes N(7) C(55) C(54) 125.6(9) . . . yes N(7) C(55) C(56) 108.4(8) . . . yes C(54) C(55) C(56) 126.0(9) . . . yes C(55) C(56) C(57) 109.3(9) . . . yes C(55) C(56) H(33) 124.8 . . . no C(57) C(56) H(33) 125.9 . . . no C(56) C(57) C(58) 107.1(9) . . . yes C(56) C(57) H(34) 126.0 . . . no C(58) C(57) H(34) 126.9 . . . no N(7) C(58) C(57) 107.4(8) . . . yes N(7) C(58) C(59) 127.6(9) . . . yes C(57) C(58) C(59) 124.9(9) . . . yes C(58) C(59) C(60) 123.9(9) . . . yes C(58) C(59) C(77) 117.3(8) . . . yes C(60) C(59) C(77) 118.8(8) . . . yes N(8) C(60) C(59) 126.8(8) . . . yes N(8) C(60) C(61) 108.6(8) . . . yes C(59) C(60) C(61) 124.6(9) . . . yes C(60) C(61) C(62) 107.5(9) . . . yes C(60) C(61) H(35) 126.5 . . . no C(62) C(61) H(35) 125.9 . . . no C(61) C(62) C(63) 108.3(8) . . . yes C(61) C(62) H(36) 126.3 . . . no C(63) C(62) H(36) 125.3 . . . no N(8) C(63) C(62) 106.6(8) . . . yes N(8) C(63) C(64) 126.6(9) . . . yes C(62) C(63) C(64) 126.8(9) . . . yes C(45) C(64) C(63) 126.9(9) . . . yes C(45) C(64) C(83) 116.9(8) . . . yes C(63) C(64) C(83) 116.3(8) . . . yes C(49) C(65) C(66) 119.2(9) . . . yes C(49) C(65) C(70) 123.0(9) . . . yes C(66) C(65) C(70) 117.8(10) . . . yes C(65) C(66) C(67) 121(1) . . . yes C(65) C(66) H(37) 119.0 . . . no C(67) C(66) H(37) 119.8 . . . no C(66) C(67) C(68) 119(1) . . . yes C(66) C(67) H(38) 120.4 . . . no C(68) C(67) H(38) 120.3 . . . no C(67) C(68) C(69) 120(1) . . . yes C(67) C(68) H(39) 119.6 . . . no C(69) C(68) H(39) 119.4 . . . no C(68) C(69) C(70) 118(1) . . . yes C(68) C(69) H(40) 120.6 . . . no C(70) C(69) H(40) 120.8 . . . no C(65) C(70) C(69) 122(1) . . . yes C(65) C(70) H(41) 118.8 . . . no C(69) C(70) H(41) 119.0 . . . no C(54) C(71) C(72) 120.5(9) . . . yes C(54) C(71) C(76) 119.6(9) . . . yes C(72) C(71) C(76) 119.8(9) . . . yes C(71) C(72) C(73) 120.4(9) . . . yes C(71) C(72) H(42) 120.0 . . . no C(73) C(72) H(42) 119.8 . . . no C(72) C(73) C(74) 119(1) . . . yes C(72) C(73) H(43) 120.9 . . . no C(74) C(73) H(43) 119.8 . . . no C(73) C(74) C(75) 120(1) . . . yes C(73) C(74) H(44) 120.2 . . . no C(75) C(74) H(44) 119.3 . . . no C(74) C(75) C(76) 121(1) . . . yes C(74) C(75) H(45) 119.7 . . . no C(76) C(75) H(45) 119.1 . . . no C(71) C(76) C(75) 118.8(10) . . . yes C(71) C(76) H(46) 120.6 . . . no C(75) C(76) H(46) 120.6 . . . no C(59) C(77) C(78) 117.4(9) . . . yes C(59) C(77) C(82) 122.8(9) . . . yes C(78) C(77) C(82) 119.9(9) . . . yes C(77) C(78) C(79) 118.9(10) . . . yes C(77) C(78) H(47) 120.4 . . . no C(79) C(78) H(47) 120.7 . . . no C(78) C(79) C(80) 122(1) . . . yes C(78) C(79) H(48) 119.4 . . . no C(80) C(79) H(48) 118.4 . . . no C(79) C(80) C(81) 117(1) . . . yes C(79) C(80) H(49) 120.9 . . . no C(81) C(80) H(49) 121.1 . . . no C(80) C(81) C(82) 120(1) . . . yes C(80) C(81) H(50) 119.1 . . . no C(82) C(81) H(50) 120.1 . . . no C(77) C(82) C(81) 120.2(10) . . . yes C(77) C(82) H(51) 119.4 . . . no C(81) C(82) H(51) 120.4 . . . no C(64) C(83) C(84) 121.8(8) . . . yes C(64) C(83) C(88) 119.4(9) . . . yes C(84) C(83) C(88) 118.8(9) . . . yes C(83) C(84) C(85) 121.3(9) . . . yes C(83) C(84) H(52) 119.0 . . . no C(85) C(84) H(52) 119.7 . . . no C(84) C(85) C(86) 119.9(10) . . . yes C(84) C(85) H(53) 119.7 . . . no C(86) C(85) H(53) 120.4 . . . no C(85) C(86) C(87) 119.6(10) . . . yes C(85) C(86) H(54) 120.1 . . . no C(87) C(86) H(54) 120.3 . . . no C(86) C(87) C(88) 120.5(10) . . . yes C(86) C(87) H(55) 120.3 . . . no C(88) C(87) H(55) 119.1 . . . no C(83) C(88) C(87) 119.8(10) . . . yes C(83) C(88) H(56) 119.7 . . . no C(87) C(88) H(56) 120.5 . . . no Cl(1) C(89) Cl(2) 107.8(7) . . . yes Cl(1) C(89) Cl(3) 110.2(7) . . . yes Cl(1) C(89) H(57) 109.5 . . . no Cl(2) C(89) Cl(3) 110.6(7) . . . yes Cl(2) C(89) H(57) 109.2 . . . no Cl(3) C(89) H(57) 109.5 . . . no Cl(4) C(90) Cl(5) 109.1(7) . . . yes Cl(4) C(90) Cl(6) 109.4(7) . . . yes Cl(4) C(90) H(58) 109.4 . . . no Cl(5) C(90) Cl(6) 109.5(6) . . . yes Cl(5) C(90) H(58) 109.5 . . . no Cl(6) C(90) H(58) 109.8 . . . no Cl(7) C(91) Cl(8) 109.9(7) . . . yes Cl(7) C(91) Cl(9) 110.7(7) . . . yes Cl(7) C(91) H(59) 108.7 . . . no Cl(8) C(91) Cl(9) 109.4(7) . . . yes Cl(8) C(91) H(59) 109.0 . . . no Cl(9) C(91) H(59) 109.0 . . . 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 Sb(1) N(1) C(1) C(2) 177.7(7) . . . . yes Sb(1) N(1) C(1) C(20) -1(1) . . . . yes Sb(1) N(1) C(4) C(3) -179.9(7) . . . . yes Sb(1) N(1) C(4) C(5) 0(1) . . . . yes Sb(1) N(2) C(6) C(5) -2(1) . . . . yes Sb(1) N(2) C(6) C(7) 174.5(7) . . . . yes Sb(1) N(2) C(9) C(8) -173.9(7) . . . . yes Sb(1) N(2) C(9) C(10) 5(1) . . . . yes Sb(1) N(3) C(11) C(10) -6(1) . . . . yes Sb(1) N(3) C(11) C(12) 173.6(6) . . . . yes Sb(1) N(3) C(14) C(13) -173.0(6) . . . . yes Sb(1) N(3) C(14) C(15) 4(1) . . . . yes Sb(1) N(4) C(16) C(15) 6(1) . . . . yes Sb(1) N(4) C(16) C(17) -174.8(7) . . . . yes Sb(1) N(4) C(19) C(18) 175.6(7) . . . . yes Sb(1) N(4) C(19) C(20) -3(1) . . . . yes Sb(2) N(5) C(45) C(46) 161.4(6) . . . . yes Sb(2) N(5) C(45) C(64) -15(1) . . . . yes Sb(2) N(5) C(48) C(47) -162.0(6) . . . . yes Sb(2) N(5) C(48) C(49) 16(1) . . . . yes Sb(2) N(6) C(50) C(49) 1(1) . . . . yes Sb(2) N(6) C(50) C(51) 179.1(6) . . . . yes Sb(2) N(6) C(53) C(52) -178.5(6) . . . . yes Sb(2) N(6) C(53) C(54) 0(1) . . . . yes Sb(2) N(7) C(55) C(54) 12(1) . . . . yes Sb(2) N(7) C(55) C(56) -167.1(7) . . . . yes Sb(2) N(7) C(58) C(57) 167.2(6) . . . . yes Sb(2) N(7) C(58) C(59) -9(1) . . . . yes Sb(2) N(8) C(60) C(59) 0(1) . . . . yes Sb(2) N(8) C(60) C(61) 179.4(7) . . . . yes Sb(2) N(8) C(63) C(62) 179.1(6) . . . . yes Sb(2) N(8) C(63) C(64) -2(1) . . . . yes Br(1) Sb(1) N(1) C(1) 90.1(9) . . . . yes Br(1) Sb(1) N(1) C(4) -91.0(9) . . . . yes Br(1) Sb(1) N(2) C(6) 89.6(8) . . . . yes Br(1) Sb(1) N(2) C(9) -98.9(8) . . . . yes Br(1) Sb(1) N(3) C(11) 99.8(8) . . . . yes Br(1) Sb(1) N(3) C(14) -88.8(8) . . . . yes Br(1) Sb(1) N(4) C(16) 86.4(8) . . . . yes Br(1) Sb(1) N(4) C(19) -88.8(8) . . . . yes Br(2) Sb(1) N(1) C(1) -86.7(9) . . . . yes Br(2) Sb(1) N(1) C(4) 92.2(9) . . . . yes Br(2) Sb(1) N(2) C(6) -90.0(8) . . . . yes Br(2) Sb(1) N(2) C(9) 81.5(8) . . . . yes Br(2) Sb(1) N(3) C(11) -83.4(8) . . . . yes Br(2) Sb(1) N(3) C(14) 88.0(8) . . . . yes Br(2) Sb(1) N(4) C(16) -94.1(8) . . . . yes Br(2) Sb(1) N(4) C(19) 90.6(8) . . . . yes Br(3) Sb(2) N(5) C(45) 101.7(7) . . . . yes Br(3) Sb(2) N(5) C(48) -101.5(7) . . . . yes Br(3) Sb(2) N(6) C(50) 96.2(7) . . . . yes Br(3) Sb(2) N(6) C(53) -84.2(8) . . . . yes Br(3) Sb(2) N(7) C(55) 80.4(8) . . . . yes Br(3) Sb(2) N(7) C(58) -84.5(8) . . . . yes Br(3) Sb(2) N(8) C(60) 86.2(8) . . . . yes Br(3) Sb(2) N(8) C(63) -95.5(7) . . . . yes Br(4) Sb(2) N(5) C(45) -78.8(7) . . . . yes Br(4) Sb(2) N(5) C(48) 78.0(7) . . . . yes Br(4) Sb(2) N(6) C(50) -82.6(7) . . . . yes Br(4) Sb(2) N(6) C(53) 96.9(8) . . . . yes Br(4) Sb(2) N(7) C(55) -99.1(8) . . . . yes Br(4) Sb(2) N(7) C(58) 96.0(8) . . . . yes Br(4) Sb(2) N(8) C(60) -94.9(8) . . . . yes Br(4) Sb(2) N(8) C(63) 83.4(7) . . . . yes N(1) Sb(1) N(2) C(6) 0.3(8) . . . . yes N(1) Sb(1) N(2) C(9) 171.8(8) . . . . yes N(1) Sb(1) N(3) C(11) -42(21) . . . . yes N(1) Sb(1) N(3) C(14) 129(20) . . . . yes N(1) Sb(1) N(4) C(16) 175.7(9) . . . . yes N(1) Sb(1) N(4) C(19) 0.4(8) . . . . yes N(1) C(1) C(2) C(3) 3(1) . . . . yes N(1) C(1) C(20) C(19) -1(1) . . . . yes N(1) C(1) C(20) C(39) 175(1) . . . . yes N(1) C(4) C(3) C(2) 2(1) . . . . yes N(1) C(4) C(5) C(6) -2(1) . . . . yes N(1) C(4) C(5) C(21) 176.5(10) . . . . yes N(2) Sb(1) N(1) C(1) -177.9(9) . . . . yes N(2) Sb(1) N(1) C(4) 1.1(9) . . . . yes N(2) Sb(1) N(3) C(11) 7.8(8) . . . . yes N(2) Sb(1) N(3) C(14) 179.1(8) . . . . yes N(2) Sb(1) N(4) C(16) -29(21) . . . . yes N(2) Sb(1) N(4) C(19) 155(20) . . . . yes N(2) C(6) C(5) C(4) 3(1) . . . . yes N(2) C(6) C(5) C(21) -174.8(9) . . . . yes N(2) C(6) C(7) C(8) -1(1) . . . . yes N(2) C(9) C(8) C(7) 0(1) . . . . yes N(2) C(9) C(10) C(11) 0(1) . . . . yes N(2) C(9) C(10) C(27) 176.7(9) . . . . yes N(3) Sb(1) N(1) C(1) -128(20) . . . . yes N(3) Sb(1) N(1) C(4) 50(21) . . . . yes N(3) Sb(1) N(2) C(6) -179.1(8) . . . . yes N(3) Sb(1) N(2) C(9) -7.6(8) . . . . yes N(3) Sb(1) N(4) C(16) -5.0(9) . . . . yes N(3) Sb(1) N(4) C(19) 179.8(8) . . . . yes N(3) C(11) C(10) C(9) 1(1) . . . . yes N(3) C(11) C(10) C(27) -176.5(9) . . . . yes N(3) C(11) C(12) C(13) -1(1) . . . . yes N(3) C(14) C(13) C(12) 0(1) . . . . yes N(3) C(14) C(15) C(16) -4(1) . . . . yes N(3) C(14) C(15) C(33) -179.6(9) . . . . yes N(4) Sb(1) N(1) C(1) 1.8(9) . . . . yes N(4) Sb(1) N(1) C(4) -179.3(9) . . . . yes N(4) Sb(1) N(2) C(6) -154(20) . . . . yes N(4) Sb(1) N(2) C(9) 16(21) . . . . yes N(4) Sb(1) N(3) C(11) -171.9(8) . . . . yes N(4) Sb(1) N(3) C(14) -0.5(8) . . . . yes N(4) C(16) C(15) C(14) -1(1) . . . . yes N(4) C(16) C(15) C(33) 173.0(9) . . . . yes N(4) C(16) C(17) C(18) -1(1) . . . . yes N(4) C(19) C(18) C(17) 0(1) . . . . yes N(4) C(19) C(20) C(1) 3(1) . . . . yes N(4) C(19) C(20) C(39) -173.0(9) . . . . yes N(5) Sb(2) N(6) C(50) 3.6(8) . . . . yes N(5) Sb(2) N(6) C(53) -176.9(8) . . . . yes N(5) Sb(2) N(7) C(55) -71.7 . . . . yes N(5) Sb(2) N(7) C(58) 123.5 . . . . yes N(5) Sb(2) N(8) C(60) 178.9(8) . . . . yes N(5) Sb(2) N(8) C(63) -2.9(8) . . . . yes N(5) C(45) C(46) C(47) 0(1) . . . . yes N(5) C(45) C(64) C(63) 8(1) . . . . yes N(5) C(45) C(64) C(83) -171.0(9) . . . . yes N(5) C(48) C(47) C(46) 2(1) . . . . yes N(5) C(48) C(49) C(50) -10(1) . . . . yes N(5) C(48) C(49) C(65) 168.9(9) . . . . yes N(6) Sb(2) N(5) C(45) -168.4(8) . . . . yes N(6) Sb(2) N(5) C(48) -11.6(8) . . . . yes N(6) Sb(2) N(7) C(55) -9.5(8) . . . . yes N(6) Sb(2) N(7) C(58) -174.4(8) . . . . yes N(6) Sb(2) N(8) C(60) -31(38) . . . . yes N(6) Sb(2) N(8) C(63) 147(38) . . . . yes N(6) C(50) C(49) C(48) 0(1) . . . . yes N(6) C(50) C(49) C(65) -179.1(9) . . . . yes N(6) C(50) C(51) C(52) 0(1) . . . . yes N(6) C(53) C(52) C(51) -1(1) . . . . yes N(6) C(53) C(54) C(55) 0(1) . . . . yes N(6) C(53) C(54) C(71) 178.5(9) . . . . yes N(7) Sb(2) N(5) C(45) -106.3 . . . . yes N(7) Sb(2) N(5) C(48) 50.5 . . . . yes N(7) Sb(2) N(6) C(50) -176.3(8) . . . . yes N(7) Sb(2) N(6) C(53) 3.3(8) . . . . yes N(7) Sb(2) N(8) C(60) -1.3(8) . . . . yes N(7) Sb(2) N(8) C(63) 177.0(8) . . . . yes N(7) C(55) C(54) C(53) -6(1) . . . . yes N(7) C(55) C(54) C(71) 174.2(9) . . . . yes N(7) C(55) C(56) C(57) 0(1) . . . . yes N(7) C(58) C(57) C(56) 0(1) . . . . yes N(7) C(58) C(59) C(60) 7(1) . . . . yes N(7) C(58) C(59) C(77) -171.9(9) . . . . yes N(8) Sb(2) N(5) C(45) 11.3(8) . . . . yes N(8) Sb(2) N(5) C(48) 168.2(8) . . . . yes N(8) Sb(2) N(6) C(50) -146(38) . . . . yes N(8) Sb(2) N(6) C(53) 33(38) . . . . yes N(8) Sb(2) N(7) C(55) 170.7(8) . . . . yes N(8) Sb(2) N(7) C(58) 5.9(8) . . . . yes N(8) C(60) C(59) C(58) -1(1) . . . . yes N(8) C(60) C(59) C(77) 177.6(9) . . . . yes N(8) C(60) C(61) C(62) 0(1) . . . . yes N(8) C(63) C(62) C(61) 3(1) . . . . yes N(8) C(63) C(64) C(45) 1(1) . . . . yes N(8) C(63) C(64) C(83) -178.6(9) . . . . yes C(1) N(1) C(4) C(3) 0(1) . . . . yes C(1) N(1) C(4) C(5) 178(1) . . . . yes C(1) C(2) C(3) C(4) -3(1) . . . . yes C(1) C(20) C(19) C(18) -174(1) . . . . yes C(1) C(20) C(39) C(40) -109(1) . . . . yes C(1) C(20) C(39) C(44) 65(1) . . . . yes C(2) C(1) N(1) C(4) -1(1) . . . . yes C(2) C(1) C(20) C(19) 179(1) . . . . yes C(2) C(1) C(20) C(39) -3(1) . . . . yes C(2) C(3) C(4) C(5) -176(1) . . . . yes C(3) C(2) C(1) C(20) -177(1) . . . . yes C(3) C(4) C(5) C(6) 177(1) . . . . yes C(3) C(4) C(5) C(21) -4(1) . . . . yes C(4) N(1) C(1) C(20) 179(1) . . . . yes C(4) C(5) C(6) C(7) -172(1) . . . . yes C(4) C(5) C(21) C(22) 64(1) . . . . yes C(4) C(5) C(21) C(26) -110(1) . . . . yes C(5) C(6) N(2) C(9) -175.4(10) . . . . yes C(5) C(6) C(7) C(8) 175.6(10) . . . . yes C(5) C(21) C(22) C(23) -176.2(10) . . . . yes C(5) C(21) C(26) C(25) 174.9(10) . . . . yes C(6) N(2) C(9) C(8) -1(1) . . . . yes C(6) N(2) C(9) C(10) 178.4(9) . . . . yes C(6) C(5) C(21) C(22) -116(1) . . . . yes C(6) C(5) C(21) C(26) 68(1) . . . . yes C(6) C(7) C(8) C(9) 0(1) . . . . yes C(7) C(6) N(2) C(9) 1(1) . . . . yes C(7) C(6) C(5) C(21) 8(1) . . . . yes C(7) C(8) C(9) C(10) -179.4(10) . . . . yes C(8) C(9) C(10) C(11) 178.7(10) . . . . yes C(8) C(9) C(10) C(27) -3(1) . . . . yes C(9) C(10) C(11) C(12) -178.6(10) . . . . yes C(9) C(10) C(27) C(28) -62(1) . . . . yes C(9) C(10) C(27) C(32) 122(1) . . . . yes C(10) C(11) N(3) C(14) -178.7(9) . . . . yes C(10) C(11) C(12) C(13) 178.4(10) . . . . yes C(10) C(27) C(28) C(29) -174.9(10) . . . . yes C(10) C(27) C(32) C(31) 174.3(10) . . . . yes C(11) N(3) C(14) C(13) 0(1) . . . . yes C(11) N(3) C(14) C(15) 177.6(10) . . . . yes C(11) C(10) C(27) C(28) 115(1) . . . . yes C(11) C(10) C(27) C(32) -59(1) . . . . yes C(11) C(12) C(13) C(14) 1(1) . . . . yes C(12) C(11) N(3) C(14) 0(1) . . . . yes C(12) C(11) C(10) C(27) 3(1) . . . . yes C(12) C(13) C(14) C(15) -178(1) . . . . yes C(13) C(14) C(15) C(16) 172.9(10) . . . . yes C(13) C(14) C(15) C(33) -2(1) . . . . yes C(14) C(15) C(16) C(17) -179.9(10) . . . . yes C(14) C(15) C(33) C(34) -57(1) . . . . yes C(14) C(15) C(33) C(38) 116(1) . . . . yes C(15) C(16) N(4) C(19) -177.2(10) . . . . yes C(15) C(16) C(17) C(18) 176.9(10) . . . . yes C(15) C(33) C(34) C(35) 169.7(10) . . . . yes C(15) C(33) C(38) C(37) -172.5(10) . . . . yes C(16) N(4) C(19) C(18) 0(1) . . . . yes C(16) N(4) C(19) C(20) -179(1) . . . . yes C(16) C(15) C(33) C(34) 127(1) . . . . yes C(16) C(15) C(33) C(38) -59(1) . . . . yes C(16) C(17) C(18) C(19) 1(1) . . . . yes C(17) C(16) N(4) C(19) 1(1) . . . . yes C(17) C(16) C(15) C(33) -5(1) . . . . yes C(17) C(18) C(19) C(20) 178(1) . . . . yes C(18) C(19) C(20) C(39) 8(1) . . . . yes C(19) C(20) C(39) C(40) 67(1) . . . . yes C(19) C(20) C(39) C(44) -117(1) . . . . yes C(20) C(39) C(40) C(41) 171(1) . . . . yes C(20) C(39) C(44) C(43) -173(1) . . . . yes C(21) C(22) C(23) C(24) 2(1) . . . . yes C(21) C(26) C(25) C(24) 0(1) . . . . yes C(22) C(21) C(26) C(25) 0(1) . . . . yes C(22) C(23) C(24) C(25) -2(1) . . . . yes C(23) C(22) C(21) C(26) 0(1) . . . . yes C(23) C(24) C(25) C(26) 0(1) . . . . yes C(27) C(28) C(29) C(30) 1(1) . . . . yes C(27) C(32) C(31) C(30) 0(1) . . . . yes C(28) C(27) C(32) C(31) 0(1) . . . . yes C(28) C(29) C(30) C(31) -2(1) . . . . yes C(29) C(28) C(27) C(32) 0(1) . . . . yes C(29) C(30) C(31) C(32) 1(1) . . . . yes C(33) C(34) C(35) C(36) 2(1) . . . . yes C(33) C(38) C(37) C(36) 2(1) . . . . yes C(34) C(33) C(38) C(37) 0(1) . . . . yes C(34) C(35) C(36) C(37) 0(1) . . . . yes C(35) C(34) C(33) C(38) -3(1) . . . . yes C(35) C(36) C(37) C(38) -3(1) . . . . yes C(39) C(40) C(41) C(42) 2(1) . . . . yes C(39) C(44) C(43) C(42) 1(1) . . . . yes C(40) C(39) C(44) C(43) 1(1) . . . . yes C(40) C(41) C(42) C(43) 0(1) . . . . yes C(41) C(40) C(39) C(44) -3(1) . . . . yes C(41) C(42) C(43) C(44) -1(1) . . . . yes C(45) N(5) C(48) C(47) -2(1) . . . . yes C(45) N(5) C(48) C(49) 176.7(9) . . . . yes C(45) C(46) C(47) C(48) 0(1) . . . . yes C(45) C(64) C(63) C(62) 179.7(10) . . . . yes C(45) C(64) C(83) C(84) -127(1) . . . . yes C(45) C(64) C(83) C(88) 55(1) . . . . yes C(46) C(45) N(5) C(48) 1(1) . . . . yes C(46) C(45) C(64) C(63) -168(1) . . . . yes C(46) C(45) C(64) C(83) 12(1) . . . . yes C(46) C(47) C(48) C(49) -177.0(9) . . . . yes C(47) C(46) C(45) C(64) 176.8(10) . . . . yes C(47) C(48) C(49) C(50) 168.6(10) . . . . yes C(47) C(48) C(49) C(65) -12(1) . . . . yes C(48) N(5) C(45) C(64) -175.6(9) . . . . yes C(48) C(49) C(50) C(51) -177.4(10) . . . . yes C(48) C(49) C(65) C(66) -61(1) . . . . yes C(48) C(49) C(65) C(70) 121(1) . . . . yes C(49) C(50) N(6) C(53) -178.4(9) . . . . yes C(49) C(50) C(51) C(52) 177.5(10) . . . . yes C(49) C(65) C(66) C(67) -173(1) . . . . yes C(49) C(65) C(70) C(69) 173(1) . . . . yes C(50) N(6) C(53) C(52) 1(1) . . . . yes C(50) N(6) C(53) C(54) -179.7(9) . . . . yes C(50) C(49) C(65) C(66) 117(1) . . . . yes C(50) C(49) C(65) C(70) -59(1) . . . . yes C(50) C(51) C(52) C(53) 0(1) . . . . yes C(51) C(50) N(6) C(53) 0(1) . . . . yes C(51) C(50) C(49) C(65) 3(1) . . . . yes C(51) C(52) C(53) C(54) 179.5(10) . . . . yes C(52) C(53) C(54) C(55) 178.7(10) . . . . yes C(52) C(53) C(54) C(71) -2(1) . . . . yes C(53) C(54) C(55) C(56) 173(1) . . . . yes C(53) C(54) C(71) C(72) -61(1) . . . . yes C(53) C(54) C(71) C(76) 116(1) . . . . yes C(54) C(55) N(7) C(58) 179.8(9) . . . . yes C(54) C(55) C(56) C(57) -179.8(10) . . . . yes C(54) C(71) C(72) C(73) 174.4(10) . . . . yes C(54) C(71) C(76) C(75) -174.3(10) . . . . yes C(55) N(7) C(58) C(57) 0(1) . . . . yes C(55) N(7) C(58) C(59) -177.1(10) . . . . yes C(55) C(54) C(71) C(72) 118(1) . . . . yes C(55) C(54) C(71) C(76) -64(1) . . . . yes C(55) C(56) C(57) C(58) 0(1) . . . . yes C(56) C(55) N(7) C(58) 0(1) . . . . yes C(56) C(55) C(54) C(71) -5(1) . . . . yes C(56) C(57) C(58) C(59) 177.2(10) . . . . yes C(57) C(58) C(59) C(60) -169.2(10) . . . . yes C(57) C(58) C(59) C(77) 11(1) . . . . yes C(58) C(59) C(60) C(61) 178.4(10) . . . . yes C(58) C(59) C(77) C(78) 56(1) . . . . yes C(58) C(59) C(77) C(82) -124(1) . . . . yes C(59) C(60) N(8) C(63) -178.9(9) . . . . yes C(59) C(60) C(61) C(62) -179.2(10) . . . . yes C(59) C(77) C(78) C(79) 178.5(10) . . . . yes C(59) C(77) C(82) C(81) -178.6(10) . . . . yes C(60) N(8) C(63) C(62) -2(1) . . . . yes C(60) N(8) C(63) C(64) 175.7(10) . . . . yes C(60) C(59) C(77) C(78) -123(1) . . . . yes C(60) C(59) C(77) C(82) 56(1) . . . . yes C(60) C(61) C(62) C(63) -2(1) . . . . yes C(61) C(60) N(8) C(63) 0(1) . . . . yes C(61) C(60) C(59) C(77) -2(1) . . . . yes C(61) C(62) C(63) C(64) -175.1(10) . . . . yes C(62) C(63) C(64) C(83) 0(1) . . . . yes C(63) C(64) C(83) C(84) 53(1) . . . . yes C(63) C(64) C(83) C(88) -124(1) . . . . yes C(64) C(83) C(84) C(85) -175.4(9) . . . . yes C(64) C(83) C(88) C(87) 174.3(9) . . . . yes C(65) C(66) C(67) C(68) -2(1) . . . . yes C(65) C(70) C(69) C(68) 1(1) . . . . yes C(66) C(65) C(70) C(69) -3(1) . . . . yes C(66) C(67) C(68) C(69) 0(1) . . . . yes C(67) C(66) C(65) C(70) 3(1) . . . . yes C(67) C(68) C(69) C(70) 0(1) . . . . yes C(71) C(72) C(73) C(74) 0(1) . . . . yes C(71) C(76) C(75) C(74) -1(1) . . . . yes C(72) C(71) C(76) C(75) 3(1) . . . . yes C(72) C(73) C(74) C(75) 1(1) . . . . yes C(73) C(72) C(71) C(76) -3(1) . . . . yes C(73) C(74) C(75) C(76) -1(1) . . . . yes C(77) C(78) C(79) C(80) 1(1) . . . . yes C(77) C(82) C(81) C(80) -1(1) . . . . yes C(78) C(77) C(82) C(81) 0(1) . . . . yes C(78) C(79) C(80) C(81) -1(1) . . . . yes C(79) C(78) C(77) C(82) 0(1) . . . . yes C(79) C(80) C(81) C(82) 1(1) . . . . yes C(83) C(84) C(85) C(86) 0(1) . . . . yes C(83) C(88) C(87) C(86) 1(1) . . . . yes C(84) C(83) C(88) C(87) -3(1) . . . . yes C(84) C(85) C(86) C(87) -2(1) . . . . yes C(85) C(84) C(83) C(88) 2(1) . . . . yes C(85) C(86) C(87) C(88) 0(1) . . . . yes C(85) C(86) C(87) C(88) 0(1) . . . . yes #------------------------------------------------------------------------------ # End of CIF #------------------------------------------------------------------------------