# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2007 data_global _journal_coden_Cambridge 1145 _publ_requested_journal J.Mater.Chem. _publ_contact_author_name 'Robert Podgajny' _publ_contact_author_address ; Jagielonian University Faculty of Chemistry Ingardena 3 30-060 Krakow Poland ; _publ_contact_author_email podgajny@chemia.uj.edu.pl loop_ _publ_author_name _publ_author_address 'Podgajny, Robert' ;Jagielonian University Faculty of Chemistry Ingardena 3 30-060 Krakow Poland ; 'Chmel, Nikola Paul' ;Jagielonian University Faculty of Chemistry Ingardena 3 30-060 Krakow Poland ; 'Gawel, Bart?omiej' ;Jagielonian University Faculty of Chemistry Ingardena 3 30-060 Krakow Poland ; 'Sieklucka, Barbara' ;Jagielonian University Faculty of Chemistry Ingardena 3 30-060 Krakow Poland ; 'Balanda, Maria' ;'H. Niewodnicza?ski Institute of Nuclear Physics PAN, Radzikowskiego 152, 31-342 Krakow, Poland' ; 'Tracz, Piotr' ;'H. Niewodnicza?ski Institute of Nuclear Physics PAN, Radzikowskiego 152, 31-342 Krakow, Poland' ; 'Tadeusz, Wasiuty?ski' ;'H. Niewodnicza?ski Institute of Nuclear Physics PAN, Radzikowskiego 152, 31-342 Krakow, Poland' ; 'Chyralecka, Dorota' ;Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, Mickiewicza 30, 30-059 Krak\'ow, Poland ; 'Sikora, Marta' ;Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, Mickiewicza 30, 30-059 Krak\'ow, Poland ; 'Kapusta, Czes?aw' ;Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, Mickiewicza 30, 30-059 Krak\'ow, Poland ; 'Lasocha, Wieslaw' ;Jagielonian University Faculty of Chemistry Ingardena 3 30-060 Krakow Poland ; # Attachment 'compound_2.cif' data_(I)_compound_2 _database_code_depnum_ccdc_archive 'CCDC 642165' #===================================================================== # CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'Cu2+x, {Cu4 [W(V)(CN)8]4-2x; [W(IV)(CN)8]2x}.5H2O ; x=0.44(6)' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C32 H10 Cu6.44 W4 N32 O5' _chemical_formula_weight 2067.279 _chemical_melting_point ? _chemical_compound_source ? #=================================================================== # POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4/m m m' _symmetry_int_tables_number 139 _symmetry_space_group_name_Hall '-I 4;-2' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x,z 3 -x,y,z 4 -x,-y,z 5 -y,-x,z 6 y,-x,z 7 x,-y,z 8 y,x,z 9 -x,-y,-z 10 y,-x,-z 11 x,-y,-z 12 x,y,-z 13 y,x,-z 14 -y,x,-z 15 -x,y,-z 16 -y,-x,-z 17 1/2+x,1/2+y,1/2+z 18 1/2-y,1/2+x,1/2+z 19 1/2-x,1/2+y,1/2+z 20 1/2-x,1/2-y,1/2+z 21 1/2-y,1/2-x,1/2+z 22 1/2+y,1/2-x,1/2+z 23 1/2+x,1/2-y,1/2+z 24 1/2+y,1/2+x,1/2+z 25 1/2-x,1/2-y,1/2-z 26 1/2+y,1/2-x,1/2-z 27 1/2+x,1/2-y,1/2-z 28 1/2+x,1/2+y,1/2-z 29 1/2+y,1/2+x,1/2-z 30 1/2-y,1/2+x,1/2-z 31 1/2-x,1/2+y,1/2-z 32 1/2-y,1/2-x,1/2-z _cell_length_a 7.2695(9) _cell_length_b 7.2695(9) _cell_length_c 28.268(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1493.8(4) _cell_formula_units_Z 2 _cell_measurement_temperature ? _pd_calibration_special_details ; ? ; _cell_special_details ; ? ; _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 937 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 0.385 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details '(Jana2000; Petricek and Dusek, 2000)' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #===================================================================== # EXPERIMENTAL DATA _exptl_special_details ; ? ; _pd_instr_location ; ? ; _diffrn_ambient_temperature ? _diffrn_radiation_probe ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_source ? _diffrn_source_type ? _diffrn_source_target ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 1399 _pd_meas_2theta_range_min 4.060 _pd_meas_2theta_range_max 59.980 _pd_meas_2theta_range_inc 0.04 #===================================================================== # REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr 'March & Dollase' _pd_proc_ls_prof_R_factor 0.0718 _pd_proc_ls_prof_wR_factor 0.0985 _pd_proc_ls_prof_wR_expected 0.0210 _refine_special_details ; ? ; _refine_ls_R_factor_gt 0.0251 _refine_ls_wR_factor_gt 0.0249 _refine_ls_R_factor_all 0.0251 _refine_ls_wR_factor_ref 0.0249 _refine_ls_number_parameters 15 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0479 _refine_ls_shift/su_mean 0.0090 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 4.06 _pd_proc_2theta_range_max 59.98 _pd_proc_2theta_range_inc 0.04 _pd_proc_wavelength ? _pd_block_diffractogram_id ? _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c C 0.018 0.009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 2.31 20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156 Cu -1.965 0.589 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 13.338 3.5828 7.1676 0.247 5.6158 11.3966 1.6735 64.812599 1.191 N 0.031 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 12.2126 0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529 O 0.049 0.032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 W -5.473 5.577 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 29.0818 1.72029 15.43 9.2259 14.4327 0.321703 5.11982 57.056 9.8875 _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' #===================================================================== # 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_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W1 W 0 0 0.1332(3) Uiso 0.010(2) 4 1 d . . . Cu1 Cu 0 0 0.3267(7) Uiso 0.015(5) 4 1 d . . . Cu2 Cu 0 0.5 0 Uiso 0.08(2) 4 0.61(15) d . . . O1 O 0 0 0.435(2) Uiso 0.22(7) 4 1 d . . . O2 O 0.38(3) 0.38(3) 0 Uiso 0.11(4) 8 0.125 d . . . N1 N -0.1882(13) 0.1882(13) 0.3370(14) Uiso 0.02(1) 16 1 d . . . N2 N 0 0.3122(10) 0.0486(4) Uiso 0.04(2) 16 0.75 d . . . N3 N 0 0 0.2499(5) Uiso 0.07(5) 4 1 d . . . C1 C -0.1999(16) 0.1999(16) 0.1554(16) Uiso 0.04(2) 16 1 d . . . C2 C 0 0.1995(10) 0.0771(4) Uiso 0.09(4) 16 0.75 d . . . C3 C 0 0 0.2092(5) Uiso 0.09(5) 4 1 d . . . #===================================================================== # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag W1 C1 . . 2.149(17) yes W1 C1 . 2_555 2.149(17) yes W1 C1 . 3_555 2.149(17) yes W1 C1 . 4_555 2.149(17) yes W1 C2 . . 2.148(11) yes W1 C2 . 2_555 2.148(11) yes W1 C2 . 4_555 2.148(11) yes W1 C2 . 6_555 2.148(11) yes W1 C3 . . 2.149(15) yes Cu1 N1 . . 1.957(12) yes Cu1 N1 . 2_555 1.957(12) yes Cu1 N1 . 3_555 1.957(12) yes Cu1 N1 . 4_555 1.957(12) yes Cu1 N3 . . 2.17(2) yes Cu2 O2 . . 2.9(2) yes Cu2 O2 . 9_565 2.9(2) yes Cu2 O2 . 2_555 2.9(2) yes Cu2 O2 . 10_565 2.9(2) yes Cu2 N2 . . 1.936(9) yes Cu2 N2 . 9_565 1.936(9) yes Cu2 N2 . 4_565 1.936(9) yes Cu2 N2 . 12_555 1.936(9) yes O1 O2 . 17_445 2.22(14) yes O1 O2 . 25_555 2.22(14) yes O1 O2 . 18_545 2.22(14) yes O1 O2 . 26_455 2.22(14) yes O2 O2 . 9_665 2.5(3) yes O2 O2 . 2_655 1.8(3) yes O2 O2 . 10_565 1.8(3) yes N1 N1 . 2_555 2.736(13) yes N1 N1 . 3_555 2.736(13) yes N1 C1 . 25_455 1.170(19) yes N2 N2 . 4_565 2.730(10) yes N2 N2 . 12_555 2.746(15) yes N2 C2 . . 1.150(13) yes N2 C2 . 2_555 2.812(8) yes N2 C2 . 6_555 2.812(8) yes N3 C3 . . 1.150(19) yes C1 C1 . 2_555 2.907(17) yes C1 C1 . 3_555 2.907(17) yes C1 C2 . . 2.65(4) yes C1 C2 . 2_555 2.65(4) yes C1 C3 . . 2.56(3) yes C2 C2 . 2_555 2.051(7) yes C2 C2 . 4_555 2.900(10) yes C2 C2 . 6_555 2.051(7) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 W1 C1 . . 2_555 85.1(6) yes C1 W1 C1 . . 3_555 85.1(6) yes C1 W1 C1 . . 4_555 145.9(17) yes C1 W1 C2 . . . 76.1(10) yes C1 W1 C2 . . 2_555 76.1(10) yes C1 W1 C2 . . 4_555 132.3(9) yes C1 W1 C2 . . 6_555 132.3(9) yes C1 W1 C3 . . . 73.0(12) yes C1 W1 C1 2_555 . . 85.1(6) yes C1 W1 C1 2_555 . 3_555 145.9(17) yes C1 W1 C1 2_555 . 4_555 85.1(6) yes C1 W1 C2 2_555 . . 132.3(9) yes C1 W1 C2 2_555 . 2_555 76.1(10) yes C1 W1 C2 2_555 . 4_555 76.1(10) yes C1 W1 C2 2_555 . 6_555 132.3(9) yes C1 W1 C3 2_555 . . 73.0(12) yes C1 W1 C1 3_555 . . 85.1(6) yes C1 W1 C1 3_555 . 2_555 145.9(17) yes C1 W1 C1 3_555 . 4_555 85.1(6) yes C1 W1 C2 3_555 . . 76.1(10) yes C1 W1 C2 3_555 . 2_555 132.3(9) yes C1 W1 C2 3_555 . 4_555 132.3(9) yes C1 W1 C2 3_555 . 6_555 76.1(10) yes C1 W1 C3 3_555 . . 73.0(12) yes C1 W1 C1 4_555 . . 145.9(17) yes C1 W1 C1 4_555 . 2_555 85.1(6) yes C1 W1 C1 4_555 . 3_555 85.1(6) yes C1 W1 C2 4_555 . . 132.3(9) yes C1 W1 C2 4_555 . 2_555 132.3(9) yes C1 W1 C2 4_555 . 4_555 76.1(10) yes C1 W1 C2 4_555 . 6_555 76.1(10) yes C1 W1 C3 4_555 . . 73.0(12) yes C2 W1 C2 . . 2_555 57.0(3) yes C2 W1 C2 . . 4_555 84.9(4) yes C2 W1 C2 . . 6_555 57.0(3) yes C2 W1 C3 . . . 137.5(3) yes C2 W1 C2 2_555 . . 57.0(3) yes C2 W1 C2 2_555 . 4_555 57.0(3) yes C2 W1 C2 2_555 . 6_555 84.9(4) yes C2 W1 C3 2_555 . . 137.5(3) yes C2 W1 C2 4_555 . . 84.9(4) yes C2 W1 C2 4_555 . 2_555 57.0(3) yes C2 W1 C2 4_555 . 6_555 57.0(3) yes C2 W1 C3 4_555 . . 137.5(3) yes C2 W1 C2 6_555 . . 57.0(3) yes C2 W1 C2 6_555 . 2_555 84.9(4) yes C2 W1 C2 6_555 . 4_555 57.0(3) yes C2 W1 C3 6_555 . . 137.5(3) yes N1 Cu1 N1 . . 2_555 88.7(5) yes N1 Cu1 N1 . . 3_555 88.7(5) yes N1 Cu1 N1 . . 4_555 163(2) yes N1 Cu1 N3 . . . 98.6(13) yes N1 Cu1 N1 2_555 . . 88.7(5) yes N1 Cu1 N1 2_555 . 3_555 163(2) yes N1 Cu1 N1 2_555 . 4_555 88.7(5) yes N1 Cu1 N3 2_555 . . 98.6(13) yes N1 Cu1 N1 3_555 . . 88.7(5) yes N1 Cu1 N1 3_555 . 2_555 163(2) yes N1 Cu1 N1 3_555 . 4_555 88.7(5) yes N1 Cu1 N3 3_555 . . 98.6(13) yes N1 Cu1 N1 4_555 . . 163(2) yes N1 Cu1 N1 4_555 . 2_555 88.7(5) yes N1 Cu1 N1 4_555 . 3_555 88.7(5) yes N1 Cu1 N3 4_555 . . 98.6(13) yes O2 Cu2 O2 . . 9_565 180 yes O2 Cu2 O2 . . 2_555 144(7) yes O2 Cu2 O2 . . 10_565 36(7) yes O2 Cu2 N2 . . . 77(3) yes O2 Cu2 N2 . . 9_565 103(3) yes O2 Cu2 N2 . . 4_565 103(3) yes O2 Cu2 N2 . . 12_555 77(3) yes O2 Cu2 O2 9_565 . . 180 yes O2 Cu2 O2 9_565 . 2_555 36(7) yes O2 Cu2 O2 9_565 . 10_565 144(7) yes O2 Cu2 N2 9_565 . . 103(3) yes O2 Cu2 N2 9_565 . 9_565 77(3) yes O2 Cu2 N2 9_565 . 4_565 77(3) yes O2 Cu2 N2 9_565 . 12_555 103(3) yes O2 Cu2 O2 2_555 . . 144(7) yes O2 Cu2 O2 2_555 . 9_565 36(7) yes O2 Cu2 O2 2_555 . 10_565 180 yes O2 Cu2 N2 2_555 . . 77(3) yes O2 Cu2 N2 2_555 . 9_565 103(3) yes O2 Cu2 N2 2_555 . 4_565 103(3) yes O2 Cu2 N2 2_555 . 12_555 77(3) yes O2 Cu2 O2 10_565 . . 36(7) yes O2 Cu2 O2 10_565 . 9_565 144(7) yes O2 Cu2 O2 10_565 . 2_555 180 yes O2 Cu2 N2 10_565 . . 103(3) yes O2 Cu2 N2 10_565 . 9_565 77(3) yes O2 Cu2 N2 10_565 . 4_565 77(3) yes O2 Cu2 N2 10_565 . 12_555 103(3) yes N2 Cu2 N2 . . 9_565 180 yes N2 Cu2 N2 . . 4_565 89.7(4) yes N2 Cu2 N2 . . 12_555 90.3(4) yes N2 Cu2 N2 9_565 . . 180 yes N2 Cu2 N2 9_565 . 4_565 90.3(4) yes N2 Cu2 N2 9_565 . 12_555 89.7(4) yes N2 Cu2 N2 4_565 . . 89.7(4) yes N2 Cu2 N2 4_565 . 9_565 90.3(4) yes N2 Cu2 N2 4_565 . 12_555 180 yes N2 Cu2 N2 12_555 . . 90.3(4) yes N2 Cu2 N2 12_555 . 9_565 89.7(4) yes N2 Cu2 N2 12_555 . 4_565 180 yes O2 O1 O2 17_445 . 25_555 69(7) yes O2 O1 O2 17_445 . 18_545 47(8) yes O2 O1 O2 17_445 . 26_455 47(8) yes O2 O1 O2 25_555 . 17_445 69(7) yes O2 O1 O2 25_555 . 18_545 47(8) yes O2 O1 O2 25_555 . 26_455 47(8) yes O2 O1 O2 18_545 . 17_445 47(8) yes O2 O1 O2 18_545 . 25_555 47(8) yes O2 O1 O2 18_545 . 26_455 69(7) yes O2 O1 O2 26_455 . 17_445 47(8) yes O2 O1 O2 26_455 . 25_555 47(8) yes O2 O1 O2 26_455 . 18_545 69(7) yes Cu2 O2 Cu2 . . 2_655 126(8) yes Cu2 O2 O1 . . 17_554 105(7) yes Cu2 O2 O1 . . 25_555 105(7) yes Cu2 O2 O2 . . 9_665 117(10) yes Cu2 O2 O2 . . 2_655 162(14) yes Cu2 O2 O2 . . 10_565 72(11) yes Cu2 O2 Cu2 2_655 . . 126(8) yes Cu2 O2 O1 2_655 . 17_554 105(7) yes Cu2 O2 O1 2_655 . 25_555 105(7) yes Cu2 O2 O2 2_655 . 9_665 117(10) yes Cu2 O2 O2 2_655 . 2_655 72(11) yes Cu2 O2 O2 2_655 . 10_565 162(14) yes O1 O2 O1 17_554 . 25_555 111(10) yes O1 O2 O2 17_554 . 9_665 55(5) yes O1 O2 O2 17_554 . 2_655 66(7) yes O1 O2 O2 17_554 . 10_565 66(7) yes O1 O2 O1 25_555 . 17_554 111(10) yes O1 O2 O2 25_555 . 9_665 55(5) yes O1 O2 O2 25_555 . 2_655 66(7) yes O1 O2 O2 25_555 . 10_565 66(7) yes O2 O2 O2 9_665 . 2_655 45(11) yes O2 O2 O2 9_665 . 10_565 45(11) yes O2 O2 O2 2_655 . 9_665 45(11) yes O2 O2 O2 2_655 . 10_565 90 yes O2 O2 O2 10_565 . 9_665 45(11) yes O2 O2 O2 10_565 . 2_655 90 yes Cu1 N1 N1 . . 2_555 45.6(3) yes Cu1 N1 N1 . . 3_555 45.6(3) yes Cu1 N1 C1 . . 25_455 178(4) yes N1 N1 N1 2_555 . 3_555 90 yes N1 N1 C1 2_555 . 25_455 134.0(11) yes N1 N1 N1 3_555 . 2_555 90 yes N1 N1 C1 3_555 . 25_455 134.0(11) yes Cu2 N2 N2 . . 4_565 45.2(3) yes Cu2 N2 N2 . . 12_555 44.8(3) yes Cu2 N2 C2 . . . 179.4(9) yes Cu2 N2 C2 . . 2_555 140.6(4) yes Cu2 N2 C2 . . 6_555 140.6(4) yes N2 N2 N2 4_565 . 12_555 90 yes N2 N2 C2 4_565 . . 135.5(8) yes N2 N2 C2 4_565 . 2_555 143.8(3) yes N2 N2 C2 4_565 . 6_555 143.8(3) yes N2 N2 N2 12_555 . 4_565 90 yes N2 N2 C2 12_555 . . 134.5(7) yes N2 N2 C2 12_555 . 2_555 106.7(4) yes N2 N2 C2 12_555 . 6_555 106.7(4) yes C2 N2 C2 . . 2_555 39.0(4) yes C2 N2 C2 . . 6_555 39.0(4) yes C2 N2 C2 2_555 . . 39.0(4) yes C2 N2 C2 2_555 . 6_555 62.1(2) yes C2 N2 C2 6_555 . . 39.0(4) yes C2 N2 C2 6_555 . 2_555 62.1(2) yes Cu1 N3 C3 . . . 180 yes W1 C1 N1 . . 25_455 173(4) yes W1 C1 C1 . . 2_555 47.5(5) yes W1 C1 C1 . . 3_555 47.5(5) yes W1 C1 C2 . . . 51.9(8) yes W1 C1 C2 . . 2_555 51.9(8) yes W1 C1 C3 . . . 53.5(5) yes N1 C1 C1 25_455 . 2_555 134.0(12) yes N1 C1 C1 25_455 . 3_555 134.0(12) yes N1 C1 C2 25_455 . . 122(3) yes N1 C1 C2 25_455 . 2_555 122(3) yes N1 C1 C3 25_455 . . 133(4) yes C1 C1 C1 2_555 . 3_555 90 yes C1 C1 C2 2_555 . . 89.9(11) yes C1 C1 C2 2_555 . 2_555 56.7(10) yes C1 C1 C3 2_555 . . 55.3(7) yes C1 C1 C1 3_555 . 2_555 90 yes C1 C1 C2 3_555 . . 56.7(10) yes C1 C1 C2 3_555 . 2_555 89.9(11) yes C1 C1 C3 3_555 . . 55.3(7) yes C2 C1 C2 . . 2_555 45.5(7) yes C2 C1 C3 . . . 100.6(6) yes C2 C1 C2 2_555 . . 45.5(7) yes C2 C1 C3 2_555 . . 100.6(6) yes W1 C2 N2 . . . 177.0(8) yes W1 C2 N2 . . 2_555 82.2(3) yes W1 C2 N2 . . 6_555 82.2(3) yes W1 C2 C1 . . . 52.0(4) yes W1 C2 C1 . . 3_555 52.0(4) yes W1 C2 C2 . . 2_555 61.5(3) yes W1 C2 C2 . . 4_555 47.5(3) yes W1 C2 C2 . . 6_555 61.5(3) yes N2 C2 N2 . . 2_555 99.6(5) yes N2 C2 N2 . . 6_555 99.6(5) yes N2 C2 C1 . . . 125.8(6) yes N2 C2 C1 . . 3_555 125.8(6) yes N2 C2 C2 . . 2_555 120.3(6) yes N2 C2 C2 . . 4_555 135.5(8) yes N2 C2 C2 . . 6_555 120.3(6) yes N2 C2 N2 2_555 . . 99.6(5) yes N2 C2 N2 2_555 . 6_555 107.7(3) yes N2 C2 C1 2_555 . . 78.3(6) yes N2 C2 C1 2_555 . 3_555 133.1(6) yes N2 C2 C2 2_555 . 2_555 20.7(3) yes N2 C2 C2 2_555 . 4_555 58.95(17) yes N2 C2 C2 2_555 . 6_555 101.9(3) yes N2 C2 N2 6_555 . . 99.6(5) yes N2 C2 N2 6_555 . 2_555 107.7(3) yes N2 C2 C1 6_555 . . 133.1(6) yes N2 C2 C1 6_555 . 3_555 78.3(6) yes N2 C2 C2 6_555 . 2_555 101.9(3) yes N2 C2 C2 6_555 . 4_555 58.95(17) yes N2 C2 C2 6_555 . 6_555 20.7(3) yes C1 C2 C1 . . 3_555 66.6(8) yes C1 C2 C2 . . 2_555 67.2(5) yes C1 C2 C2 . . 4_555 90.1(4) yes C1 C2 C2 . . 6_555 112.9(6) yes C1 C2 C1 3_555 . . 66.6(8) yes C1 C2 C2 3_555 . 2_555 112.9(6) yes C1 C2 C2 3_555 . 4_555 90.1(4) yes C1 C2 C2 3_555 . 6_555 67.2(5) yes C2 C2 C2 2_555 . 4_555 45.0(2) yes C2 C2 C2 2_555 . 6_555 90 yes C2 C2 C2 4_555 . 2_555 45.0(2) yes C2 C2 C2 4_555 . 6_555 45.0(2) yes C2 C2 C2 6_555 . 2_555 90 yes C2 C2 C2 6_555 . 4_555 45.0(2) yes W1 C3 N3 . . . 180 yes W1 C3 C1 . . . 53.5(9) yes W1 C3 C1 . . 2_555 53.5(9) yes W1 C3 C1 . . 3_555 53.5(9) yes W1 C3 C1 . . 4_555 53.5(9) yes N3 C3 C1 . . . 126.5(9) yes N3 C3 C1 . . 2_555 126.5(9) yes N3 C3 C1 . . 3_555 126.5(9) yes N3 C3 C1 . . 4_555 126.5(9) yes C1 C3 C1 . . 2_555 69.3(7) yes C1 C3 C1 . . 3_555 69.3(7) yes C1 C3 C1 . . 4_555 107.1(13) yes C1 C3 C1 2_555 . . 69.3(7) yes C1 C3 C1 2_555 . 3_555 107.1(13) yes C1 C3 C1 2_555 . 4_555 69.3(7) yes C1 C3 C1 3_555 . . 69.3(7) yes C1 C3 C1 3_555 . 2_555 107.1(13) yes C1 C3 C1 3_555 . 4_555 69.3(7) yes C1 C3 C1 4_555 . . 107.1(13) yes C1 C3 C1 4_555 . 2_555 69.3(7) yes C1 C3 C1 4_555 . 3_555 69.3(7) yes #===================================================================== # Attachment 'compound_3.cif' data_I_compound_3 _database_code_depnum_ccdc_archive 'CCDC 642166' #===================================================================== # CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'Cu2+x, {Cu4 [W(V)(CN)8]4-2x; [W(IV)(CN)8]2x}.4H2O ; x=0.94(6)' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C32 H8 Cu6.94 W4 N32 O4' _chemical_formula_weight 2081.037 _chemical_melting_point ? _chemical_compound_source ? #===================================================================== # POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4/m m m' _symmetry_int_tables_number 139 _symmetry_space_group_name_Hall '-I 4;-2' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x,z 3 -x,-y,z 4 y,-x,z 5 x,-y,-z 6 y,x,-z 7 -x,y,-z 8 -y,-x,-z 9 -x,-y,-z 10 y,-x,-z 11 x,y,-z 12 -y,x,-z 13 -x,y,z 14 -y,-x,z 15 x,-y,z 16 y,x,z 17 1/2+x,1/2+y,1/2+z 18 1/2-y,1/2+x,1/2+z 19 1/2-x,1/2-y,1/2+z 20 1/2+y,1/2-x,1/2+z 21 1/2+x,1/2-y,1/2-z 22 1/2+y,1/2+x,1/2-z 23 1/2-x,1/2+y,1/2-z 24 1/2-y,1/2-x,1/2-z 25 1/2-x,1/2-y,1/2-z 26 1/2+y,1/2-x,1/2-z 27 1/2+x,1/2+y,1/2-z 28 1/2-y,1/2+x,1/2-z 29 1/2-x,1/2+y,1/2+z 30 1/2-y,1/2-x,1/2+z 31 1/2+x,1/2-y,1/2+z 32 1/2+y,1/2+x,1/2+z _cell_length_a 7.2858(9) _cell_length_b 7.2858(9) _cell_length_c 28.282(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1501.3(4) _cell_formula_units_Z 2 _cell_measurement_temperature ? _pd_calibration_special_details ; ? ; _cell_special_details ; ? ; _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 945 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 0.383 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details '(Jana2000; Petricek and Dusek, 2000)' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #===================================================================== # EXPERIMENTAL DATA _exptl_special_details ; ? ; _pd_instr_location ; ? ; _diffrn_ambient_temperature 273 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_source ? _diffrn_source_type ? _diffrn_source_target ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 4249 _pd_meas_2theta_range_min 5.030 _pd_meas_2theta_range_max 89.990 _pd_meas_2theta_range_inc 0.02 #===================================================================== # REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr 'March & Dollase' _pd_proc_ls_prof_R_factor 0.1001 _pd_proc_ls_prof_wR_factor 0.1576 _pd_proc_ls_prof_wR_expected 0.0195 _refine_special_details ; ? ; _refine_ls_R_factor_gt 0.0525 _refine_ls_wR_factor_gt 0.0436 _refine_ls_R_factor_all 0.0525 _refine_ls_wR_factor_ref 0.0436 _refine_ls_number_parameters 12 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0252 _refine_ls_shift/su_mean 0.0041 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 5.03 _pd_proc_2theta_range_max 89.99 _pd_proc_2theta_range_inc 0.02 _pd_proc_wavelength ? _pd_block_diffractogram_id ? _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c C 0.018 0.009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 2.31 20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156 Cu -1.965 0.589 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 13.338 3.5828 7.1676 0.247 5.6158 11.3966 1.6735 64.812599 1.191 N 0.031 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 12.2126 0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529 O 0.049 0.032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 W -5.473 5.577 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 29.0818 1.72029 15.43 9.2259 14.4327 0.321703 5.11982 57.056 9.8875 _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' #====================================================================== # 9. 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_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W1 W 0 0 0.1331(2) Uiso 0.004(2) 4 1 d . . . Cu1 Cu 0 0 0.3267(6) Uiso 0.012(7) 4 1 d . . . Cu2 Cu 0.087(12) 0.5 0 Uiso 0.065(16) 8 0.367(7) d . . . O1 O 0 0 0.442(2) Uiso 0.21(9) 4 1 d . . . N1 N -0.1865(18) 0.1865(18) 0.3390(13) Uiso 0.003(1) 16 1 d . . . N2 N 0 0.3148(13) 0.0476(4) Uiso 0.03(1) 16 0.75 d . . . N3 N 0 0 0.2496(6) Uiso 0.005(3) 4 1 d . . . C1 C -0.2035(16) 0.2035(16) 0.1523(15) Uiso 0.03(1) 16 1 d . . . C2 C 0 0.2023(13) 0.0761(4) Uiso 0.06(2) 16 0.75 d . . . C3 C 0 0 0.2089(6) Uiso 0.02(1) 4 1 d . . . #===================================================================== # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag W1 C1 . . 2.166(16) yes W1 C1 . 2_555 2.166(16) yes W1 C1 . 3_555 2.166(16) yes W1 C1 . 4_555 2.166(16) yes W1 C2 . . 2.183(11) yes W1 C2 . 2_555 2.183(11) yes W1 C2 . 3_555 2.183(11) yes W1 C2 . 4_555 2.183(11) yes W1 C3 . . 2.144(17) yes Cu1 N1 . . 1.953(15) yes Cu1 N1 . 2_555 1.953(15) yes Cu1 N1 . 3_555 1.953(15) yes Cu1 N1 . 4_555 1.953(15) yes Cu1 N3 . . 2.18(2) yes Cu2 Cu2 . 9_565 1.27(12) yes Cu2 N2 . . 2.01(3) yes Cu2 N2 . 9_565 2.01(3) yes Cu2 N2 . 3_565 2.01(3) yes Cu2 N2 . 11_555 2.01(3) yes N1 N1 . 2_555 2.718(18) yes N1 N1 . 4_555 2.718(18) yes N1 C1 . 25_455 1.16(2) yes N2 N2 . 3_565 2.698(14) yes N2 N2 . 11_555 2.692(16) yes N2 C2 . . 1.150(15) yes N2 C2 . 2_555 2.843(10) yes N2 C2 . 4_555 2.843(10) yes N3 C3 . . 1.15(2) yes C1 C1 . 2_555 2.965(17) yes C1 C1 . 4_555 2.965(17) yes C1 C2 . . 2.62(4) yes C1 C2 . 2_555 2.62(4) yes C1 C3 . . 2.64(3) yes C2 C2 . 2_555 2.085(10) yes C2 C2 . 3_555 2.948(14) yes C2 C2 . 4_555 2.085(10) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 W1 C1 . . 2_555 86.4(6) yes C1 W1 C1 . . 3_555 150.9(16) yes C1 W1 C1 . . 4_555 86.4(6) yes C1 W1 C2 . . . 73.9(10) yes C1 W1 C2 . . 2_555 73.9(10) yes C1 W1 C2 . . 3_555 130.3(9) yes C1 W1 C2 . . 4_555 130.3(9) yes C1 W1 C3 . . . 75.5(11) yes C1 W1 C1 2_555 . . 86.4(6) yes C1 W1 C1 2_555 . 3_555 86.4(6) yes C1 W1 C1 2_555 . 4_555 150.9(16) yes C1 W1 C2 2_555 . . 130.3(9) yes C1 W1 C2 2_555 . 2_555 73.9(10) yes C1 W1 C2 2_555 . 3_555 73.9(10) yes C1 W1 C2 2_555 . 4_555 130.3(9) yes C1 W1 C3 2_555 . . 75.5(11) yes C1 W1 C1 3_555 . . 150.9(16) yes C1 W1 C1 3_555 . 2_555 86.4(6) yes C1 W1 C1 3_555 . 4_555 86.4(6) yes C1 W1 C2 3_555 . . 130.3(9) yes C1 W1 C2 3_555 . 2_555 130.3(9) yes C1 W1 C2 3_555 . 3_555 73.9(10) yes C1 W1 C2 3_555 . 4_555 73.9(10) yes C1 W1 C3 3_555 . . 75.5(11) yes C1 W1 C1 4_555 . . 86.4(6) yes C1 W1 C1 4_555 . 2_555 150.9(16) yes C1 W1 C1 4_555 . 3_555 86.4(6) yes C1 W1 C2 4_555 . . 73.9(10) yes C1 W1 C2 4_555 . 2_555 130.3(9) yes C1 W1 C2 4_555 . 3_555 130.3(9) yes C1 W1 C2 4_555 . 4_555 73.9(10) yes C1 W1 C3 4_555 . . 75.5(11) yes C2 W1 C2 . . 2_555 57.0(3) yes C2 W1 C2 . . 3_555 84.9(4) yes C2 W1 C2 . . 4_555 57.0(3) yes C2 W1 C3 . . . 137.5(3) yes C2 W1 C2 2_555 . . 57.0(3) yes C2 W1 C2 2_555 . 3_555 57.0(3) yes C2 W1 C2 2_555 . 4_555 84.9(4) yes C2 W1 C3 2_555 . . 137.5(3) yes C2 W1 C2 3_555 . . 84.9(4) yes C2 W1 C2 3_555 . 2_555 57.0(3) yes C2 W1 C2 3_555 . 4_555 57.0(3) yes C2 W1 C3 3_555 . . 137.5(3) yes C2 W1 C2 4_555 . . 57.0(3) yes C2 W1 C2 4_555 . 2_555 84.9(4) yes C2 W1 C2 4_555 . 3_555 57.0(3) yes C2 W1 C3 4_555 . . 137.5(3) yes N1 Cu1 N1 . . 2_555 88.2(6) yes N1 Cu1 N1 . . 3_555 159.5(18) yes N1 Cu1 N1 . . 4_555 88.2(6) yes N1 Cu1 N3 . . . 100.2(12) yes N1 Cu1 N1 2_555 . . 88.2(6) yes N1 Cu1 N1 2_555 . 3_555 88.2(6) yes N1 Cu1 N1 2_555 . 4_555 159.5(18) yes N1 Cu1 N3 2_555 . . 100.2(12) yes N1 Cu1 N1 3_555 . . 159.5(18) yes N1 Cu1 N1 3_555 . 2_555 88.2(6) yes N1 Cu1 N1 3_555 . 4_555 88.2(6) yes N1 Cu1 N3 3_555 . . 100.2(12) yes N1 Cu1 N1 4_555 . . 88.2(6) yes N1 Cu1 N1 4_555 . 2_555 159.5(18) yes N1 Cu1 N1 4_555 . 3_555 88.2(6) yes N1 Cu1 N3 4_555 . . 100.2(12) yes Cu2 Cu2 N2 9_565 . . 72(2) yes Cu2 Cu2 N2 9_565 . 9_565 72(2) yes Cu2 Cu2 N2 9_565 . 3_565 72(2) yes Cu2 Cu2 N2 9_565 . 11_555 72(2) yes N2 Cu2 N2 . . 9_565 143(5) yes N2 Cu2 N2 . . 3_565 84.4(14) yes N2 Cu2 N2 . . 11_555 84.1(14) yes N2 Cu2 N2 9_565 . . 143(5) yes N2 Cu2 N2 9_565 . 3_565 84.1(14) yes N2 Cu2 N2 9_565 . 11_555 84.4(14) yes N2 Cu2 N2 3_565 . . 84.4(14) yes N2 Cu2 N2 3_565 . 9_565 84.1(14) yes N2 Cu2 N2 3_565 . 11_555 143(5) yes N2 Cu2 N2 11_555 . . 84.1(14) yes N2 Cu2 N2 11_555 . 9_565 84.4(14) yes N2 Cu2 N2 11_555 . 3_565 143(5) yes Cu1 N1 N1 . . 2_555 45.9(4) yes Cu1 N1 N1 . . 4_555 45.9(4) yes Cu1 N1 C1 . . 25_455 178(4) yes N1 N1 N1 2_555 . 4_555 90 yes N1 N1 C1 2_555 . 25_455 133.7(13) yes N1 N1 N1 4_555 . 2_555 90 yes N1 N1 C1 4_555 . 25_455 133.7(13) yes Cu2 N2 Cu2 . . 9_565 37(3) yes Cu2 N2 N2 . . 3_565 47.8(8) yes Cu2 N2 N2 . . 11_555 47.9(8) yes Cu2 N2 C2 . . . 162(2) yes Cu2 N2 C2 . . 2_555 153.6(14) yes Cu2 N2 C2 . . 4_555 125(2) yes Cu2 N2 Cu2 9_565 . . 37(3) yes Cu2 N2 N2 9_565 . 3_565 47.8(8) yes Cu2 N2 N2 9_565 . 11_555 47.9(8) yes Cu2 N2 C2 9_565 . . 162(2) yes Cu2 N2 C2 9_565 . 2_555 125(2) yes Cu2 N2 C2 9_565 . 4_555 153.6(14) yes N2 N2 N2 3_565 . 11_555 90 yes N2 N2 C2 3_565 . . 135.5(9) yes N2 N2 C2 3_565 . 2_555 143.8(3) yes N2 N2 C2 3_565 . 4_555 143.8(3) yes N2 N2 N2 11_555 . 3_565 90 yes N2 N2 C2 11_555 . . 134.5(9) yes N2 N2 C2 11_555 . 2_555 106.5(4) yes N2 N2 C2 11_555 . 4_555 106.5(4) yes C2 N2 C2 . . 2_555 39.3(4) yes C2 N2 C2 . . 4_555 39.3(4) yes C2 N2 C2 2_555 . . 39.3(4) yes C2 N2 C2 2_555 . 4_555 62.4(3) yes C2 N2 C2 4_555 . . 39.3(4) yes C2 N2 C2 4_555 . 2_555 62.4(3) yes Cu1 N3 C3 . . . 180 yes W1 C1 N1 . . 25_455 178(4) yes W1 C1 C1 . . 2_555 46.8(4) yes W1 C1 C1 . . 4_555 46.8(4) yes W1 C1 C2 . . . 53.3(7) yes W1 C1 C2 . . 2_555 53.3(7) yes W1 C1 C3 . . . 51.9(5) yes N1 C1 C1 25_455 . 2_555 133.7(13) yes N1 C1 C1 25_455 . 4_555 133.7(13) yes N1 C1 C2 25_455 . . 125(3) yes N1 C1 C2 25_455 . 2_555 125(3) yes N1 C1 C3 25_455 . . 130(3) yes C1 C1 C1 2_555 . 4_555 90 yes C1 C1 C2 2_555 . . 89.8(10) yes C1 C1 C2 2_555 . 2_555 55.5(9) yes C1 C1 C3 2_555 . . 55.8(7) yes C1 C1 C1 4_555 . 2_555 90 yes C1 C1 C2 4_555 . . 55.5(9) yes C1 C1 C2 4_555 . 2_555 89.8(10) yes C1 C1 C3 4_555 . . 55.8(7) yes C2 C1 C2 . . 2_555 47.0(7) yes C2 C1 C3 . . . 100.3(5) yes C2 C1 C2 2_555 . . 47.0(7) yes C2 C1 C3 2_555 . . 100.3(5) yes W1 C2 N2 . . . 177.0(10) yes W1 C2 N2 . . 2_555 81.9(3) yes W1 C2 N2 . . 4_555 81.9(3) yes W1 C2 C1 . . . 52.7(4) yes W1 C2 C1 . . 4_555 52.7(4) yes W1 C2 C2 . . 2_555 61.5(4) yes W1 C2 C2 . . 3_555 47.5(3) yes W1 C2 C2 . . 4_555 61.5(4) yes N2 C2 N2 . . 2_555 99.8(5) yes N2 C2 N2 . . 4_555 99.8(5) yes N2 C2 C1 . . . 125.1(7) yes N2 C2 C1 . . 4_555 125.1(7) yes N2 C2 C2 . . 2_555 120.3(6) yes N2 C2 C2 . . 3_555 135.5(9) yes N2 C2 C2 . . 4_555 120.3(6) yes N2 C2 N2 2_555 . . 99.8(5) yes N2 C2 N2 2_555 . 4_555 107.6(4) yes N2 C2 C1 2_555 . . 77.2(6) yes N2 C2 C1 2_555 . 4_555 133.9(6) yes N2 C2 C2 2_555 . 2_555 20.5(3) yes N2 C2 C2 2_555 . 3_555 58.8(2) yes N2 C2 C2 2_555 . 4_555 101.8(4) yes N2 C2 N2 4_555 . . 99.8(5) yes N2 C2 N2 4_555 . 2_555 107.6(4) yes N2 C2 C1 4_555 . . 133.9(6) yes N2 C2 C1 4_555 . 4_555 77.2(6) yes N2 C2 C2 4_555 . 2_555 101.8(4) yes N2 C2 C2 4_555 . 3_555 58.8(2) yes N2 C2 C2 4_555 . 4_555 20.5(3) yes C1 C2 C1 . . 4_555 69.1(9) yes C1 C2 C2 . . 2_555 66.5(5) yes C1 C2 C2 . . 3_555 90.2(4) yes C1 C2 C2 . . 4_555 113.8(7) yes C1 C2 C1 4_555 . . 69.1(9) yes C1 C2 C2 4_555 . 2_555 113.8(7) yes C1 C2 C2 4_555 . 3_555 90.2(4) yes C1 C2 C2 4_555 . 4_555 66.5(5) yes C2 C2 C2 2_555 . 3_555 45.0(3) yes C2 C2 C2 2_555 . 4_555 90 yes C2 C2 C2 3_555 . 2_555 45.0(3) yes C2 C2 C2 3_555 . 4_555 45.0(3) yes C2 C2 C2 4_555 . 2_555 90 yes C2 C2 C2 4_555 . 3_555 45.0(3) yes W1 C3 N3 . . . 180 yes W1 C3 C1 . . . 52.6(8) yes W1 C3 C1 . . 2_555 52.6(8) yes W1 C3 C1 . . 3_555 52.6(8) yes W1 C3 C1 . . 4_555 52.6(8) yes N3 C3 C1 . . . 127.4(8) yes N3 C3 C1 . . 2_555 127.4(8) yes N3 C3 C1 . . 3_555 127.4(8) yes N3 C3 C1 . . 4_555 127.4(8) yes C1 C3 C1 . . 2_555 68.4(7) yes C1 C3 C1 . . 3_555 105.3(12) yes C1 C3 C1 . . 4_555 68.4(7) yes C1 C3 C1 2_555 . . 68.4(7) yes C1 C3 C1 2_555 . 3_555 68.4(7) yes C1 C3 C1 2_555 . 4_555 105.3(12) yes C1 C3 C1 3_555 . . 105.3(12) yes C1 C3 C1 3_555 . 2_555 68.4(7) yes C1 C3 C1 3_555 . 4_555 68.4(7) yes C1 C3 C1 4_555 . . 68.4(7) yes C1 C3 C1 4_555 . 2_555 105.3(12) yes C1 C3 C1 4_555 . 3_555 68.4(7) yes 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