# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1^N2S #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C13 H20 Cu F6 N2 P S' _chemical_formula_moiety 'C13 H20 Cu F6 N2 P S' _chemical_formula_weight 444.88 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.0976(3) _cell_length_b 15.0804(6) _cell_length_c 12.5158(5) _cell_angle_alpha 90.0000 _cell_angle_beta 105.9955(9) _cell_angle_gamma 90.0000 _cell_volume 1650.63(11) _cell_formula_units_Z 4 _cell_measurement_reflns_used 13649 _cell_measurement_theta_min 3.19 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 103 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.400 _exptl_crystal_density_diffrn 1.790 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 904.00 _exptl_absorpt_coefficient_mu 1.607 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 103 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 3774 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3774 _reflns_number_gt 3598 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0302 _refine_ls_wR_factor_ref 0.1122 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3774 _refine_ls_number_parameters 217 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.840 _refine_diff_density_min -0.380 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.664433(19) 0.021759(12) 0.383107(14) 0.01341(11) Uani 1.0 4 d . . . S1 S 0.46652(4) -0.06290(2) 0.38150(3) 0.01340(12) Uani 1.0 4 d . . . P1 P 0.50423(4) 0.31129(3) 0.41826(3) 0.01706(13) Uani 1.0 4 d . . . F1 F 0.60415(15) 0.28541(9) 0.54000(9) 0.0403(3) Uani 1.0 4 d . . . F2 F 0.58713(15) 0.40580(8) 0.43107(11) 0.0398(3) Uani 1.0 4 d . . . F3 F 0.63152(12) 0.27037(9) 0.36557(10) 0.0345(3) Uani 1.0 4 d . . . F4 F 0.40412(13) 0.33807(10) 0.29592(9) 0.0414(4) Uani 1.0 4 d . . . F5 F 0.42170(13) 0.21660(8) 0.40668(11) 0.0360(3) Uani 1.0 4 d . . . F6 F 0.37375(15) 0.35110(8) 0.46827(11) 0.0368(3) Uani 1.0 4 d . . . N1 N 0.85053(14) 0.08991(8) 0.43111(10) 0.0146(3) Uani 1.0 4 d . . . N2 N 0.60086(14) 0.03929(9) 0.20443(10) 0.0135(3) Uani 1.0 4 d . . . C1 C 0.31787(19) 0.01360(10) 0.30570(14) 0.0171(4) Uani 1.0 4 d . . . C2 C 0.31617(17) 0.03797(11) 0.18679(13) 0.0174(3) Uani 1.0 4 d . . . C3 C 0.45389(17) 0.08940(10) 0.17286(12) 0.0155(3) Uani 1.0 4 d . . . C4 C 0.59075(17) -0.04759(11) 0.14561(12) 0.0165(3) Uani 1.0 4 d . . . C5 C 0.60493(17) -0.12876(10) 0.22072(13) 0.0170(3) Uani 1.0 4 d . . . C6 C 0.47865(17) -0.14548(9) 0.27717(13) 0.0166(3) Uani 1.0 4 d . . . C7 C 0.72188(16) 0.09525(11) 0.18057(12) 0.0174(3) Uani 1.0 4 d . . . C8 C 0.88387(17) 0.06528(11) 0.24502(13) 0.0176(3) Uani 1.0 4 d . . . C9 C 0.93660(16) 0.10468(10) 0.36035(12) 0.0142(3) Uani 1.0 4 d . . . C10 C 1.06701(17) 0.15777(10) 0.39158(12) 0.0153(3) Uani 1.0 4 d . . . C11 C 1.11071(17) 0.19571(10) 0.49696(14) 0.0177(3) Uani 1.0 4 d . . . C12 C 1.01985(17) 0.18162(10) 0.56777(13) 0.0174(3) Uani 1.0 4 d . . . C13 C 0.89096(17) 0.12932(10) 0.53197(12) 0.0161(3) Uani 1.0 4 d . . . H1A H 0.2173 -0.0127 0.3035 0.0205 Uiso 1.0 4 calc R . . H1B H 0.3276 0.0692 0.3492 0.0205 Uiso 1.0 4 calc R . . H2A H 0.3072 -0.0175 0.1431 0.0209 Uiso 1.0 4 calc R . . H2B H 0.2232 0.0736 0.1540 0.0209 Uiso 1.0 4 calc R . . H3A H 0.4330 0.1079 0.0942 0.0187 Uiso 1.0 4 calc R . . H3B H 0.4659 0.1439 0.2187 0.0187 Uiso 1.0 4 calc R . . H4A H 0.6726 -0.0501 0.1075 0.0198 Uiso 1.0 4 calc R . . H4B H 0.4915 -0.0505 0.0878 0.0198 Uiso 1.0 4 calc R . . H5A H 0.6121 -0.1818 0.1758 0.0204 Uiso 1.0 4 calc R . . H5B H 0.7029 -0.1240 0.2796 0.0204 Uiso 1.0 4 calc R . . H6A H 0.4954 -0.2045 0.3132 0.0199 Uiso 1.0 4 calc R . . H6B H 0.3793 -0.1474 0.2194 0.0199 Uiso 1.0 4 calc R . . H7A H 0.7067 0.1575 0.2004 0.0209 Uiso 1.0 4 calc R . . H7B H 0.7124 0.0932 0.0999 0.0209 Uiso 1.0 4 calc R . . H8A H 0.8856 -0.0002 0.2510 0.0211 Uiso 1.0 4 calc R . . H8B H 0.9565 0.0826 0.2026 0.0211 Uiso 1.0 4 calc R . . H10 H 1.1260 0.1680 0.3409 0.0184 Uiso 1.0 4 calc R . . H11 H 1.2010 0.2305 0.5199 0.0212 Uiso 1.0 4 calc R . . H12 H 1.0457 0.2075 0.6398 0.0209 Uiso 1.0 4 calc R . . H13 H 0.8280 0.1207 0.5803 0.0194 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.01258(16) 0.01575(16) 0.01198(15) -0.00346(6) 0.00353(10) -0.00089(6) S1 0.0135(2) 0.0138(2) 0.0135(2) -0.00128(12) 0.00470(15) 0.00001(12) P1 0.0165(3) 0.0194(3) 0.0164(3) -0.00190(15) 0.00658(17) 0.00181(14) F1 0.0499(8) 0.0403(7) 0.0227(6) -0.0083(6) -0.0035(5) 0.0089(5) F2 0.0481(7) 0.0270(6) 0.0486(7) -0.0155(6) 0.0204(6) 0.0041(5) F3 0.0218(5) 0.0444(7) 0.0429(7) 0.0073(5) 0.0180(5) 0.0043(6) F4 0.0316(6) 0.0668(9) 0.0236(6) 0.0161(6) 0.0039(5) 0.0104(6) F5 0.0355(6) 0.0270(6) 0.0491(7) -0.0154(5) 0.0173(6) -0.0136(5) F6 0.0428(7) 0.0333(6) 0.0470(7) 0.0013(5) 0.0336(6) -0.0052(5) N1 0.0141(6) 0.0159(6) 0.0136(6) -0.0017(5) 0.0033(5) -0.0005(5) N2 0.0127(6) 0.0154(6) 0.0123(6) -0.0002(5) 0.0033(5) 0.0009(5) C1 0.0143(8) 0.0177(8) 0.0211(8) 0.0026(6) 0.0080(6) 0.0027(6) C2 0.0132(7) 0.0199(7) 0.0182(8) 0.0014(6) 0.0028(6) 0.0034(6) C3 0.0158(7) 0.0169(7) 0.0143(7) 0.0004(6) 0.0047(6) 0.0031(6) C4 0.0150(7) 0.0223(8) 0.0121(7) -0.0018(6) 0.0037(6) -0.0053(6) C5 0.0151(7) 0.0159(7) 0.0197(7) 0.0017(6) 0.0042(6) -0.0039(6) C6 0.0175(7) 0.0128(7) 0.0191(7) -0.0015(6) 0.0046(6) -0.0030(6) C7 0.0165(7) 0.0227(8) 0.0136(7) -0.0036(6) 0.0050(6) 0.0036(6) C8 0.0158(7) 0.0227(8) 0.0159(7) -0.0024(6) 0.0068(6) -0.0026(6) C9 0.0134(7) 0.0137(7) 0.0159(7) 0.0034(6) 0.0047(6) 0.0024(6) C10 0.0117(7) 0.0150(7) 0.0199(7) 0.0019(6) 0.0054(6) 0.0018(6) C11 0.0128(7) 0.0164(7) 0.0226(8) -0.0006(6) 0.0027(6) -0.0003(6) C12 0.0171(7) 0.0172(7) 0.0167(7) -0.0009(6) 0.0028(6) -0.0028(6) C13 0.0169(7) 0.0184(7) 0.0136(7) -0.0014(6) 0.0050(6) 0.0002(6) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2002 (Burla, et al., 2003)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 S1 2.2028(4) yes . . Cu1 N1 1.9295(13) yes . . Cu1 N2 2.1662(13) yes . . S1 C1 1.8310(16) yes . . S1 C6 1.8296(16) yes . . P1 F1 1.5928(11) yes . . P1 F2 1.5997(13) yes . . P1 F3 1.6055(14) yes . . P1 F4 1.6027(11) yes . . P1 F5 1.6012(13) yes . . P1 F6 1.6034(16) yes . . N1 C9 1.352(3) yes . . N1 C13 1.3513(19) yes . . N2 C3 1.491(2) yes . . N2 C4 1.493(2) yes . . N2 C7 1.481(3) yes . . C1 C2 1.529(3) yes . . C2 C3 1.524(3) yes . . C4 C5 1.527(3) yes . . C5 C6 1.526(3) yes . . C7 C8 1.540(2) yes . . C8 C9 1.512(3) yes . . C9 C10 1.395(2) yes . . C10 C11 1.391(3) yes . . C11 C12 1.385(3) yes . . C12 C13 1.381(2) yes . . C1 H1A 0.990 no . . C1 H1B 0.990 no . . C2 H2A 0.990 no . . C2 H2B 0.990 no . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C7 H7A 0.990 no . . C7 H7B 0.990 no . . C8 H8A 0.990 no . . C8 H8B 0.990 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S1 Cu1 N1 163.02(4) yes . . . S1 Cu1 N2 94.37(4) yes . . . N1 Cu1 N2 102.60(6) yes . . . Cu1 S1 C1 97.16(6) yes . . . Cu1 S1 C6 101.02(6) yes . . . C1 S1 C6 103.90(7) yes . . . F1 P1 F2 89.62(7) yes . . . F1 P1 F3 90.72(7) yes . . . F1 P1 F4 179.58(8) yes . . . F1 P1 F5 89.88(7) yes . . . F1 P1 F6 90.41(7) yes . . . F2 P1 F3 90.58(8) yes . . . F2 P1 F4 89.96(7) yes . . . F2 P1 F5 179.46(8) yes . . . F2 P1 F6 90.38(8) yes . . . F3 P1 F4 89.36(7) yes . . . F3 P1 F5 89.62(8) yes . . . F3 P1 F6 178.52(7) yes . . . F4 P1 F5 90.54(7) yes . . . F4 P1 F6 89.52(7) yes . . . F5 P1 F6 89.43(7) yes . . . Cu1 N1 C9 120.03(10) yes . . . Cu1 N1 C13 120.98(12) yes . . . C9 N1 C13 118.79(13) yes . . . Cu1 N2 C3 107.47(10) yes . . . Cu1 N2 C4 111.38(9) yes . . . Cu1 N2 C7 106.01(8) yes . . . C3 N2 C4 112.65(11) yes . . . C3 N2 C7 108.65(12) yes . . . C4 N2 C7 110.41(13) yes . . . S1 C1 C2 117.63(13) yes . . . C1 C2 C3 116.46(12) yes . . . N2 C3 C2 114.66(13) yes . . . N2 C4 C5 114.62(13) yes . . . C4 C5 C6 118.08(13) yes . . . S1 C6 C5 114.77(10) yes . . . N2 C7 C8 112.60(13) yes . . . C7 C8 C9 113.01(14) yes . . . N1 C9 C8 118.16(13) yes . . . N1 C9 C10 120.81(14) yes . . . C8 C9 C10 120.98(15) yes . . . C9 C10 C11 120.03(16) yes . . . C10 C11 C12 118.59(14) yes . . . C11 C12 C13 118.89(15) yes . . . N1 C13 C12 122.84(16) yes . . . S1 C1 H1A 107.897 no . . . S1 C1 H1B 107.895 no . . . C2 C1 H1A 107.894 no . . . C2 C1 H1B 107.907 no . . . H1A C1 H1B 107.190 no . . . C1 C2 H2A 108.179 no . . . C1 C2 H2B 108.175 no . . . C3 C2 H2A 108.175 no . . . C3 C2 H2B 108.171 no . . . H2A C2 H2B 107.337 no . . . N2 C3 H3A 108.600 no . . . N2 C3 H3B 108.599 no . . . C2 C3 H3A 108.599 no . . . C2 C3 H3B 108.602 no . . . H3A C3 H3B 107.561 no . . . N2 C4 H4A 108.613 no . . . N2 C4 H4B 108.617 no . . . C5 C4 H4A 108.604 no . . . C5 C4 H4B 108.605 no . . . H4A C4 H4B 107.566 no . . . C4 C5 H5A 107.793 no . . . C4 C5 H5B 107.789 no . . . C6 C5 H5A 107.784 no . . . C6 C5 H5B 107.789 no . . . H5A C5 H5B 107.139 no . . . S1 C6 H6A 108.570 no . . . S1 C6 H6B 108.573 no . . . C5 C6 H6A 108.572 no . . . C5 C6 H6B 108.573 no . . . H6A C6 H6B 107.554 no . . . N2 C7 H7A 109.076 no . . . N2 C7 H7B 109.078 no . . . C8 C7 H7A 109.068 no . . . C8 C7 H7B 109.074 no . . . H7A C7 H7B 107.831 no . . . C7 C8 H8A 108.977 no . . . C7 C8 H8B 108.980 no . . . C9 C8 H8A 108.988 no . . . C9 C8 H8B 108.982 no . . . H8A C8 H8B 107.772 no . . . C9 C10 H10 119.987 no . . . C11 C10 H10 119.985 no . . . C10 C11 H11 120.709 no . . . C12 C11 H11 120.702 no . . . C11 C12 H12 120.557 no . . . C13 C12 H12 120.557 no . . . N1 C13 H13 118.576 no . . . C12 C13 H13 118.583 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S1 Cu1 N2 C3 64.96(7) no . . . . S1 Cu1 N2 C4 -58.87(7) no . . . . S1 Cu1 N2 C7 -178.99(7) no . . . . N2 Cu1 S1 C1 -54.80(4) no . . . . N2 Cu1 S1 C6 50.93(4) no . . . . N1 Cu1 N2 C3 -114.96(8) no . . . . N1 Cu1 N2 C4 121.21(8) no . . . . N1 Cu1 N2 C7 1.09(9) no . . . . N2 Cu1 N1 C9 -24.76(10) no . . . . N2 Cu1 N1 C13 150.04(8) no . . . . Cu1 S1 C1 C2 62.99(10) no . . . . Cu1 S1 C6 C5 -3.93(9) no . . . . C1 S1 C6 C5 96.39(10) no . . . . C6 S1 C1 C2 -40.28(12) no . . . . Cu1 N1 C9 C8 -0.96(17) no . . . . Cu1 N1 C9 C10 176.51(8) no . . . . Cu1 N1 C13 C12 -177.30(9) no . . . . C9 N1 C13 C12 -2.4(2) no . . . . C13 N1 C9 C8 -175.87(11) no . . . . C13 N1 C9 C10 1.6(2) no . . . . Cu1 N2 C3 C2 -68.95(12) no . . . . Cu1 N2 C4 C5 7.95(14) no . . . . Cu1 N2 C7 C8 45.02(13) no . . . . C3 N2 C4 C5 -112.89(13) no . . . . C4 N2 C3 C2 54.11(16) no . . . . C3 N2 C7 C8 160.26(11) no . . . . C7 N2 C3 C2 176.76(11) no . . . . C4 N2 C7 C8 -75.73(13) no . . . . C7 N2 C4 C5 125.44(12) no . . . . S1 C1 C2 C3 -64.63(16) no . . . . C1 C2 C3 N2 65.80(18) no . . . . N2 C4 C5 C6 65.91(16) no . . . . C4 C5 C6 S1 -66.85(15) no . . . . N2 C7 C8 C9 -85.89(15) no . . . . C7 C8 C9 N1 57.48(18) no . . . . C7 C8 C9 C10 -119.98(15) no . . . . N1 C9 C10 C11 0.5(2) no . . . . C8 C9 C10 C11 177.92(12) no . . . . C9 C10 C11 C12 -1.9(2) no . . . . C10 C11 C12 C13 1.1(2) no . . . . C11 C12 C13 N1 1.1(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu1 C2 3.4417(14) no . . Cu1 C5 2.9949(16) no . . Cu1 C8 3.0503(18) no . . S1 C3 3.4557(16) no . . S1 C4 3.4476(18) no . . N1 C7 3.0309(19) no . . N1 C11 2.7843(19) no . . N2 C1 3.191(3) no . . N2 C6 3.223(2) no . . N2 C9 3.2902(18) no . . C2 C4 2.980(3) no . . C2 C5 3.576(3) no . . C2 C6 3.193(2) no . . C3 C5 3.552(3) no . . C4 C8 3.119(2) no . . C9 C12 2.752(3) no . . C10 C13 2.718(3) no . . Cu1 S1 3.5240(5) no . 3_656 S1 Cu1 3.5240(5) no . 3_656 S1 S1 3.4312(5) no . 3_656 S1 F5 3.4567(13) no . 3_656 F1 C2 3.498(2) no . 4_555 F1 C6 3.348(2) no . 3_656 F1 C13 3.536(2) no . . F2 C2 3.4101(19) no . 4_555 F2 C4 3.399(3) no . 2_655 F2 C8 3.321(3) no . 2_655 F3 N1 3.3389(18) no . . F3 C5 3.264(3) no . 2_655 F3 C13 3.4240(18) no . . F4 C1 3.360(2) no . 2_555 F4 C6 3.3570(19) no . 2_555 F4 C12 3.318(3) no . 4_454 F4 C13 3.309(2) no . 4_454 F5 S1 3.4567(13) no . 3_656 F5 C1 3.347(2) no . . F5 C3 3.578(2) no . . F5 C10 3.301(2) no . 1_455 F5 C11 3.338(3) no . 1_455 F6 C2 3.584(2) no . 2_555 F6 C7 3.413(3) no . 4_455 F6 C11 3.438(2) no . 1_455 N1 F3 3.3389(18) no . . C1 F4 3.360(2) no . 2_545 C1 F5 3.347(2) no . . C1 C10 3.527(3) no . 1_455 C2 F1 3.498(2) no . 4_454 C2 F2 3.4101(19) no . 4_454 C2 F6 3.584(2) no . 2_545 C3 F5 3.578(2) no . . C4 F2 3.399(3) no . 2_645 C5 F3 3.264(3) no . 2_645 C6 F1 3.348(2) no . 3_656 C6 F4 3.3570(19) no . 2_545 C6 C10 3.599(2) no . 2_645 C7 F6 3.413(3) no . 4_554 C8 F2 3.321(3) no . 2_645 C10 F5 3.301(2) no . 1_655 C10 C1 3.527(3) no . 1_655 C10 C6 3.599(2) no . 2_655 C11 F5 3.338(3) no . 1_655 C11 F6 3.438(2) no . 1_655 C12 F4 3.318(3) no . 4_555 C13 F1 3.536(2) no . . C13 F3 3.4240(18) no . . C13 F4 3.309(2) no . 4_555 Cu1 H1B 3.0607 no . . Cu1 H3B 2.9731 no . . Cu1 H5B 2.6229 no . . Cu1 H7A 3.1707 no . . Cu1 H8A 2.9536 no . . Cu1 H13 2.9171 no . . S1 H2A 3.0151 no . . S1 H5B 2.9343 no . . N1 H7A 3.0015 no . . N1 H8A 2.7248 no . . N1 H8B 3.2621 no . . N1 H10 3.2411 no . . N1 H12 3.2498 no . . N2 H1B 3.4860 no . . N2 H2A 2.7074 no . . N2 H2B 3.3575 no . . N2 H5A 3.3577 no . . N2 H5B 2.7066 no . . N2 H6B 3.4969 no . . N2 H8A 2.5635 no . . N2 H8B 3.3070 no . . C1 H3A 3.4139 no . . C1 H3B 2.7690 no . . C1 H6B 2.7758 no . . C2 H4B 2.6360 no . . C2 H6B 2.8600 no . . C3 H1A 3.4076 no . . C3 H1B 2.7720 no . . C3 H4A 3.1549 no . . C3 H4B 2.4296 no . . C3 H7A 2.4547 no . . C3 H7B 2.7481 no . . C4 H2A 2.6111 no . . C4 H3A 2.7323 no . . C4 H3B 3.3216 no . . C4 H6A 3.4282 no . . C4 H6B 2.7920 no . . C4 H7A 3.2783 no . . C4 H7B 2.5312 no . . C4 H8A 2.7378 no . . C5 H2A 3.1062 no . . C5 H8A 3.1445 no . . C6 H1A 3.1943 no . . C6 H2A 2.7448 no . . C6 H4A 3.4293 no . . C6 H4B 2.7985 no . . C7 H3A 2.5585 no . . C7 H3B 2.6075 no . . C7 H4A 2.3701 no . . C7 H4B 3.0384 no . . C7 H5B 3.5513 no . . C8 H4A 2.8041 no . . C8 H5B 3.3816 no . . C8 H10 2.6901 no . . C9 H7A 2.5905 no . . C9 H7B 3.3396 no . . C9 H11 3.2750 no . . C9 H13 3.1802 no . . C10 H7A 3.4858 no . . C10 H8A 3.1455 no . . C10 H8B 2.5650 no . . C10 H12 3.2526 no . . C11 H13 3.2345 no . . C12 H10 3.2482 no . . C13 H11 3.2469 no . . H1A H2A 2.3679 no . . H1A H2B 2.2907 no . . H1A H6B 2.8742 no . . H1B H2A 2.8518 no . . H1B H2B 2.3653 no . . H1B H3B 2.5799 no . . H2A H3A 2.3763 no . . H2A H3B 2.8539 no . . H2A H4A 3.5087 no . . H2A H4B 2.0441 no . . H2A H6B 2.1989 no . . H2B H3A 2.2931 no . . H2B H3B 2.3806 no . . H2B H4B 3.3555 no . . H3A H4A 3.2033 no . . H3A H4B 2.4544 no . . H3A H7A 2.5882 no . . H3A H7B 2.5330 no . . H3B H4B 3.3967 no . . H3B H7A 2.2736 no . . H3B H7B 3.1080 no . . H4A H5A 2.2885 no . . H4A H5B 2.3728 no . . H4A H7A 3.3241 no . . H4A H7B 2.1972 no . . H4A H8A 2.3729 no . . H4A H8B 3.2248 no . . H4B H5A 2.3809 no . . H4B H5B 2.8530 no . . H4B H6B 2.6098 no . . H4B H7B 2.9309 no . . H5A H6A 2.2823 no . . H5A H6B 2.3853 no . . H5B H6A 2.3775 no . . H5B H6B 2.8520 no . . H5B H8A 2.5887 no . . H7A H8A 2.8525 no . . H7A H8B 2.5308 no . . H7B H8A 2.5299 no . . H7B H8B 2.2440 no . . H8A H10 3.3362 no . . H8B H10 2.3584 no . . H10 H11 2.3515 no . . H11 H12 2.3528 no . . H12 H13 2.3189 no . . S1 H1B 3.3761 no . 3_656 S1 H13 2.9788 no . 3_656 P1 H2B 3.5287 no . 4_555 P1 H3B 3.5012 no . . P1 H6B 3.4957 no . 2_555 P1 H11 3.5560 no . 1_455 F1 H2B 2.6232 no . 4_555 F1 H3A 3.2984 no . 4_555 F1 H3B 3.5936 no . 4_555 F1 H6A 2.5695 no . 3_656 F1 H8B 3.3783 no . 4_455 F1 H13 3.1635 no . . F2 H2A 3.3101 no . 4_555 F2 H2B 2.7409 no . 4_555 F2 H3A 3.2516 no . 4_555 F2 H4A 2.4562 no . 2_655 F2 H7B 3.4424 no . 2_655 F2 H8A 2.7526 no . 2_655 F2 H8B 3.1145 no . 2_655 F3 H3B 2.7865 no . . F3 H4A 3.2073 no . 2_655 F3 H5A 2.6254 no . 2_655 F3 H5B 3.1013 no . 2_655 F3 H7A 2.9019 no . . F3 H12 2.7372 no . 4_454 F3 H13 3.5873 no . . F4 H1A 2.6604 no . 2_555 F4 H2A 3.1358 no . 2_555 F4 H3B 3.1826 no . . F4 H6A 3.5707 no . 2_555 F4 H6B 2.5421 no . 2_555 F4 H8A 3.2517 no . 2_655 F4 H12 2.7091 no . 4_454 F4 H13 2.6677 no . 4_454 F5 H1B 2.4196 no . . F5 H3B 2.7248 no . . F5 H6A 3.3818 no . 3_656 F5 H6B 3.4375 no . 2_555 F5 H10 2.6890 no . 1_455 F5 H11 2.7660 no . 1_455 F6 H2A 2.7049 no . 2_555 F6 H2B 3.5681 no . 4_555 F6 H4B 3.5285 no . 2_555 F6 H6A 3.4631 no . 3_656 F6 H6B 2.7996 no . 2_555 F6 H7B 2.6282 no . 4_455 F6 H8B 2.9916 no . 4_455 F6 H11 2.5986 no . 1_455 N2 H4B 3.5244 no . 3_655 C1 H8B 3.3495 no . 1_455 C1 H10 3.0147 no . 1_455 C1 H13 2.9900 no . 3_656 C2 H8B 3.3995 no . 1_455 C2 H10 3.5211 no . 1_455 C3 H4A 3.4291 no . 3_655 C3 H4B 3.4828 no . 3_655 C3 H12 3.2314 no . 4_454 C4 H3A 3.0866 no . 3_655 C4 H4B 3.1751 no . 3_655 C4 H7B 3.5846 no . 3_655 C5 H11 3.5857 no . 3_756 C5 H12 3.3914 no . 3_756 C6 H10 3.1972 no . 2_645 C6 H11 3.5376 no . 3_756 C7 H4B 3.4518 no . 3_655 C7 H11 3.2823 no . 4_454 C7 H12 3.3507 no . 4_454 C8 H1A 3.1459 no . 1_655 C8 H2B 3.5753 no . 1_655 C9 H1A 3.3411 no . 1_655 C9 H5A 3.2650 no . 2_655 C10 H1A 3.2439 no . 1_655 C10 H1B 2.8944 no . 1_655 C10 H5A 2.9093 no . 2_655 C10 H6A 3.2257 no . 2_655 C10 H6B 3.3431 no . 2_655 C11 H5A 3.1277 no . 2_655 C11 H5B 3.0422 no . 3_756 C11 H7A 3.3044 no . 4_555 C11 H7B 3.4634 no . 4_555 C12 H3A 3.3089 no . 4_555 C12 H3B 3.3534 no . 4_555 C12 H5B 2.8484 no . 3_756 C12 H7A 3.1584 no . 4_555 C12 H8A 3.5062 no . 3_756 C13 H1A 3.0702 no . 3_656 C13 H8A 3.5012 no . 3_756 H1A F4 2.6604 no . 2_545 H1A C8 3.1459 no . 1_455 H1A C9 3.3411 no . 1_455 H1A C10 3.2439 no . 1_455 H1A C13 3.0702 no . 3_656 H1A H8A 2.9126 no . 1_455 H1A H8B 2.7638 no . 1_455 H1A H10 2.9240 no . 1_455 H1A H13 2.2955 no . 3_656 H1B S1 3.3761 no . 3_656 H1B F5 2.4196 no . . H1B C10 2.8944 no . 1_455 H1B H8B 3.3750 no . 1_455 H1B H10 2.3432 no . 1_455 H1B H13 3.4155 no . 3_656 H2A F2 3.3101 no . 4_454 H2A F4 3.1358 no . 2_545 H2A F6 2.7049 no . 2_545 H2A H4A 3.3500 no . 3_655 H2A H7B 3.2070 no . 3_655 H2B P1 3.5287 no . 4_454 H2B F1 2.6232 no . 4_454 H2B F2 2.7409 no . 4_454 H2B F6 3.5681 no . 4_454 H2B C8 3.5753 no . 1_455 H2B H8B 2.6627 no . 1_455 H2B H10 3.0693 no . 1_455 H3A F1 3.2984 no . 4_454 H3A F2 3.2516 no . 4_454 H3A C4 3.0866 no . 3_655 H3A C12 3.3089 no . 4_454 H3A H4A 2.5919 no . 3_655 H3A H4B 2.6973 no . 3_655 H3A H5A 3.4736 no . 3_655 H3A H12 2.9667 no . 4_454 H3B P1 3.5012 no . . H3B F1 3.5936 no . 4_454 H3B F3 2.7865 no . . H3B F4 3.1826 no . . H3B F5 2.7248 no . . H3B C12 3.3534 no . 4_454 H3B H12 2.6312 no . 4_454 H4A F2 2.4562 no . 2_645 H4A F3 3.2073 no . 2_645 H4A C3 3.4291 no . 3_655 H4A H2A 3.3500 no . 3_655 H4A H3A 2.5919 no . 3_655 H4A H4B 2.9147 no . 3_655 H4B F6 3.5285 no . 2_545 H4B N2 3.5244 no . 3_655 H4B C3 3.4828 no . 3_655 H4B C4 3.1751 no . 3_655 H4B C7 3.4518 no . 3_655 H4B H3A 2.6973 no . 3_655 H4B H4A 2.9147 no . 3_655 H4B H4B 2.7145 no . 3_655 H4B H7B 2.6407 no . 3_655 H5A F3 2.6254 no . 2_645 H5A C9 3.2650 no . 2_645 H5A C10 2.9093 no . 2_645 H5A C11 3.1277 no . 2_645 H5A H3A 3.4736 no . 3_655 H5A H7A 3.0962 no . 2_645 H5A H10 3.1011 no . 2_645 H5A H11 3.4661 no . 2_645 H5A H12 3.3477 no . 3_756 H5B F3 3.1013 no . 2_645 H5B C11 3.0422 no . 3_756 H5B C12 2.8484 no . 3_756 H5B H7A 3.3896 no . 2_645 H5B H11 2.9051 no . 3_756 H5B H12 2.5622 no . 3_756 H6A F1 2.5695 no . 3_656 H6A F4 3.5707 no . 2_545 H6A F5 3.3818 no . 3_656 H6A F6 3.4631 no . 3_656 H6A C10 3.2257 no . 2_645 H6A H7A 3.4589 no . 2_645 H6A H8B 3.2539 no . 2_645 H6A H10 2.7314 no . 2_645 H6A H11 2.9953 no . 3_756 H6B P1 3.4957 no . 2_545 H6B F4 2.5421 no . 2_545 H6B F5 3.4375 no . 2_545 H6B F6 2.7996 no . 2_545 H6B C10 3.3431 no . 2_645 H6B H10 2.8810 no . 2_645 H6B H11 3.4181 no . 2_645 H6B H13 3.5510 no . 3_656 H7A F3 2.9019 no . . H7A C11 3.3044 no . 4_454 H7A C12 3.1584 no . 4_454 H7A H5A 3.0962 no . 2_655 H7A H5B 3.3896 no . 2_655 H7A H6A 3.4589 no . 2_655 H7A H11 2.8095 no . 4_454 H7A H12 2.5008 no . 4_454 H7B F2 3.4424 no . 2_645 H7B F6 2.6282 no . 4_554 H7B C4 3.5846 no . 3_655 H7B C11 3.4634 no . 4_454 H7B H2A 3.2070 no . 3_655 H7B H4B 2.6407 no . 3_655 H7B H11 2.8328 no . 4_454 H7B H12 3.4644 no . 4_454 H8A F2 2.7526 no . 2_645 H8A F4 3.2517 no . 2_645 H8A C12 3.5062 no . 3_756 H8A C13 3.5012 no . 3_756 H8A H1A 2.9126 no . 1_655 H8A H12 3.4000 no . 3_756 H8A H13 3.3932 no . 3_756 H8B F1 3.3783 no . 4_554 H8B F2 3.1145 no . 2_645 H8B F6 2.9916 no . 4_554 H8B C1 3.3495 no . 1_655 H8B C2 3.3995 no . 1_655 H8B H1A 2.7638 no . 1_655 H8B H1B 3.3750 no . 1_655 H8B H2B 2.6627 no . 1_655 H8B H6A 3.2539 no . 2_655 H10 F5 2.6890 no . 1_655 H10 C1 3.0147 no . 1_655 H10 C2 3.5211 no . 1_655 H10 C6 3.1972 no . 2_655 H10 H1A 2.9240 no . 1_655 H10 H1B 2.3432 no . 1_655 H10 H2B 3.0693 no . 1_655 H10 H5A 3.1011 no . 2_655 H10 H6A 2.7314 no . 2_655 H10 H6B 2.8810 no . 2_655 H11 P1 3.5560 no . 1_655 H11 F5 2.7660 no . 1_655 H11 F6 2.5986 no . 1_655 H11 C5 3.5857 no . 3_756 H11 C6 3.5376 no . 3_756 H11 C7 3.2823 no . 4_555 H11 H5A 3.4661 no . 2_655 H11 H5B 2.9051 no . 3_756 H11 H6A 2.9953 no . 3_756 H11 H6B 3.4181 no . 2_655 H11 H7A 2.8095 no . 4_555 H11 H7B 2.8328 no . 4_555 H12 F3 2.7372 no . 4_555 H12 F4 2.7091 no . 4_555 H12 C3 3.2314 no . 4_555 H12 C5 3.3914 no . 3_756 H12 C7 3.3507 no . 4_555 H12 H3A 2.9667 no . 4_555 H12 H3B 2.6312 no . 4_555 H12 H5A 3.3477 no . 3_756 H12 H5B 2.5622 no . 3_756 H12 H7A 2.5008 no . 4_555 H12 H7B 3.4644 no . 4_555 H12 H8A 3.4000 no . 3_756 H13 S1 2.9788 no . 3_656 H13 F1 3.1635 no . . H13 F3 3.5873 no . . H13 F4 2.6677 no . 4_555 H13 C1 2.9900 no . 3_656 H13 H1A 2.2955 no . 3_656 H13 H1B 3.4155 no . 3_656 H13 H6B 3.5510 no . 3_656 H13 H8A 3.3932 no . 3_756 _database_code_depnum_ccdc_archive 'CCDC 959052' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_2^N2S-Cl #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C13 H20 B Cl Cu F4 N2 S' _chemical_formula_moiety 'C13 H20 B Cl Cu F4 N2 S' _chemical_formula_weight 422.18 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.4296(17) _cell_length_b 22.179(5) _cell_length_c 7.0837(12) _cell_angle_alpha 90.0000 _cell_angle_beta 92.797(3) _cell_angle_gamma 90.0000 _cell_volume 1636.6(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 7857 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 103 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour green _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.713 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 860.00 _exptl_absorpt_coefficient_mu 1.663 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.197 _exptl_absorpt_correction_T_max 0.847 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 103 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 15561 _diffrn_reflns_av_R_equivalents 0.1751 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3744 _reflns_number_gt 2343 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1626 _refine_ls_wR_factor_ref 0.4008 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3744 _refine_ls_number_parameters 228 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0175Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 5.440 _refine_diff_density_min -2.400 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.320 1.265 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.001 0.001 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.24237(11) 0.18167(5) 0.50084(15) 0.0345(4) Uani 1.0 4 d . . . Cl1 Cl 0.2808(3) 0.22158(10) 0.8115(3) 0.0371(6) Uani 1.0 4 d . . . S1 S 0.4632(3) 0.17556(10) 0.4927(4) 0.0365(7) Uani 1.0 4 d . . . F1 F 0.2518(9) -0.0811(5) -0.2223(12) 0.092(4) Uani 1.0 4 d . . . F2 F 0.1375(10) -0.0796(5) 0.0457(15) 0.111(5) Uani 1.0 4 d . . . F3 F 0.1571(8) 0.0002(4) -0.1293(11) 0.072(3) Uani 1.0 4 d . . . F4 F 0.3334(8) -0.0338(4) 0.0459(10) 0.070(3) Uani 1.0 4 d . . . N1 N 0.0528(8) 0.1967(4) 0.5192(11) 0.035(2) Uani 1.0 4 d . . . N2 N 0.2267(8) 0.0997(4) 0.3627(11) 0.036(2) Uani 1.0 4 d . . . C1 C 0.2773(9) 0.1066(4) 0.1698(12) 0.038(3) Uani 1.0 4 d . . . C2 C 0.4239(11) 0.1072(5) 0.1606(14) 0.049(3) Uani 1.0 4 d . . . C3 C 0.4937(11) 0.1618(5) 0.2470(14) 0.046(3) Uani 1.0 4 d . . . C4 C 0.4993(10) 0.1021(5) 0.5984(14) 0.042(3) Uani 1.0 4 d . . . C5 C 0.3794(10) 0.0662(4) 0.6414(13) 0.040(3) Uani 1.0 4 d . . . C6 C 0.2885(10) 0.0479(5) 0.4718(13) 0.041(3) Uani 1.0 4 d . . . C7 C 0.0880(10) 0.0840(5) 0.3290(14) 0.044(3) Uani 1.0 4 d . . . C8 C 0.0076(10) 0.0895(5) 0.5057(14) 0.042(3) Uani 1.0 4 d . . . C9 C -0.0363(10) 0.1524(5) 0.5383(14) 0.044(3) Uani 1.0 4 d . . . C10 C -0.1593(11) 0.1656(5) 0.5814(16) 0.049(4) Uani 1.0 4 d . . . C11 C -0.1958(10) 0.2246(5) 0.6039(14) 0.044(3) Uani 1.0 4 d . . . C12 C -0.1087(11) 0.2705(5) 0.5801(14) 0.044(3) Uani 1.0 4 d . . . C13 C 0.0142(10) 0.2549(5) 0.5400(14) 0.044(3) Uani 1.0 4 d . . . B1 B 0.2286(16) -0.0550(8) -0.056(2) 0.067(5) Uani 1.0 4 d . . . H1 H 0.2405 0.0735 0.0957 0.0447 Uiso 1.0 4 calc R . . H2 H 0.2428 0.1444 0.1209 0.0447 Uiso 1.0 4 calc R . . H3 H 0.4549 0.0718 0.2291 0.0578 Uiso 1.0 4 calc R . . H4 H 0.4434 0.1035 0.0286 0.0577 Uiso 1.0 4 calc R . . H5 H 0.4660 0.1935 0.1599 0.0547 Uiso 1.0 4 calc R . . H6 H 0.5826 0.1527 0.2237 0.0546 Uiso 1.0 4 calc R . . H7 H 0.5454 0.0746 0.5197 0.0502 Uiso 1.0 4 calc R . . H8 H 0.5454 0.1041 0.7206 0.0502 Uiso 1.0 4 calc R . . H9 H 0.4067 0.0289 0.7021 0.0477 Uiso 1.0 4 calc R . . H10 H 0.3290 0.0895 0.7271 0.0477 Uiso 1.0 4 calc R . . H11 H 0.2174 0.0244 0.5158 0.0477 Uiso 1.0 4 calc R . . H12 H 0.3356 0.0240 0.3837 0.0476 Uiso 1.0 4 calc R . . H13 H 0.0516 0.1113 0.2339 0.0523 Uiso 1.0 4 calc R . . H14 H 0.0831 0.0430 0.2817 0.0524 Uiso 1.0 4 calc R . . H15 H -0.0689 0.0646 0.4967 0.0503 Uiso 1.0 4 calc R . . H16 H 0.0602 0.0777 0.6163 0.0504 Uiso 1.0 4 calc R . . H17 H -0.2178 0.1345 0.5958 0.0589 Uiso 1.0 4 calc R . . H18 H -0.2792 0.2332 0.6364 0.0519 Uiso 1.0 4 calc R . . H19 H -0.1327 0.3107 0.5925 0.0517 Uiso 1.0 4 calc R . . H20 H 0.0738 0.2853 0.5210 0.0520 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0321(8) 0.0397(8) 0.0306(8) -0.0010(4) -0.0108(6) -0.0026(4) Cl1 0.0396(13) 0.0441(13) 0.0265(11) 0.0009(9) -0.0096(9) -0.0027(8) S1 0.0358(14) 0.0409(14) 0.0318(13) -0.0010(9) -0.0091(11) -0.0006(8) F1 0.082(7) 0.123(8) 0.069(6) 0.027(5) -0.028(5) -0.034(5) F2 0.093(8) 0.136(10) 0.105(8) -0.003(6) -0.008(7) 0.047(7) F3 0.068(6) 0.081(6) 0.067(5) 0.010(4) -0.008(4) -0.001(4) F4 0.081(6) 0.074(5) 0.052(4) 0.023(4) -0.035(4) -0.008(4) N1 0.032(4) 0.044(5) 0.027(4) -0.002(3) -0.009(4) 0.005(3) N2 0.039(5) 0.041(5) 0.027(4) -0.001(3) -0.019(4) -0.002(3) C1 0.041(6) 0.042(5) 0.029(5) 0.004(4) -0.012(4) -0.001(4) C2 0.067(8) 0.045(6) 0.032(6) 0.008(5) -0.013(5) -0.005(4) C3 0.041(6) 0.058(7) 0.038(6) 0.005(5) -0.008(5) 0.005(5) C4 0.041(6) 0.047(6) 0.038(6) 0.008(4) -0.018(5) 0.002(4) C5 0.042(6) 0.042(6) 0.036(5) -0.002(4) -0.001(5) 0.004(4) C6 0.042(6) 0.044(6) 0.033(5) 0.002(4) -0.022(4) 0.007(4) C7 0.047(6) 0.046(6) 0.038(5) 0.001(5) -0.020(5) -0.001(4) C8 0.045(6) 0.046(6) 0.036(5) -0.005(4) -0.012(5) 0.004(4) C9 0.045(6) 0.052(6) 0.033(5) -0.009(5) -0.024(5) 0.006(4) C10 0.044(7) 0.057(7) 0.046(7) -0.009(5) 0.002(6) 0.002(5) C11 0.040(6) 0.054(7) 0.036(6) 0.001(5) -0.008(5) -0.009(4) C12 0.049(6) 0.048(6) 0.032(5) 0.006(5) -0.015(5) -0.002(4) C13 0.046(6) 0.053(6) 0.031(5) -0.003(5) -0.012(5) 0.001(4) B1 0.071(11) 0.078(11) 0.051(8) -0.032(8) 0.006(8) -0.019(7) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 Cl1 2.388(3) yes . . Cu1 Cl1 2.572(3) yes . 4_554 Cu1 S1 2.310(3) yes . . Cu1 N1 2.016(8) yes . . Cu1 N2 2.068(8) yes . . S1 C3 1.810(10) yes . . S1 C4 1.825(10) yes . . F1 B1 1.346(18) yes . . F2 B1 1.34(2) yes . . F3 B1 1.511(19) yes . . F4 B1 1.364(18) yes . . N1 C9 1.363(13) yes . . N1 C13 1.363(13) yes . . N2 C1 1.496(12) yes . . N2 C6 1.511(12) yes . . N2 C7 1.496(13) yes . . C1 C2 1.533(15) yes . . C2 C3 1.525(15) yes . . C4 C5 1.525(14) yes . . C5 C6 1.548(13) yes . . C7 C8 1.545(15) yes . . C8 C9 1.490(14) yes . . C9 C10 1.365(16) yes . . C10 C11 1.375(16) yes . . C11 C12 1.379(15) yes . . C12 C13 1.371(15) yes . . C1 H1 0.970 no . . C1 H2 0.970 no . . C2 H3 0.970 no . . C2 H4 0.970 no . . C3 H5 0.970 no . . C3 H6 0.970 no . . C4 H7 0.970 no . . C4 H8 0.970 no . . C5 H9 0.970 no . . C5 H10 0.970 no . . C6 H11 0.970 no . . C6 H12 0.970 no . . C7 H13 0.970 no . . C7 H14 0.970 no . . C8 H15 0.970 no . . C8 H16 0.970 no . . C10 H17 0.930 no . . C11 H18 0.930 no . . C12 H19 0.930 no . . C13 H20 0.930 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl1 Cu1 Cl1 98.50(9) yes . . 4_554 Cl1 Cu1 S1 85.52(9) yes . . . Cl1 Cu1 N1 90.0(3) yes . . . Cl1 Cu1 N2 140.2(3) yes . . . Cl1 Cu1 S1 81.65(9) yes 4_554 . . Cl1 Cu1 N1 94.3(3) yes 4_554 . . Cl1 Cu1 N2 119.9(3) yes 4_554 . . S1 Cu1 N1 173.4(3) yes . . . S1 Cu1 N2 89.6(3) yes . . . N1 Cu1 N2 96.9(3) yes . . . Cu1 Cl1 Cu1 140.02(11) yes . . 4_555 Cu1 S1 C3 104.9(4) yes . . . Cu1 S1 C4 103.2(4) yes . . . C3 S1 C4 101.6(5) yes . . . Cu1 N1 C9 124.2(7) yes . . . Cu1 N1 C13 117.3(7) yes . . . C9 N1 C13 117.8(9) yes . . . Cu1 N2 C1 108.6(6) yes . . . Cu1 N2 C6 113.9(6) yes . . . Cu1 N2 C7 109.5(6) yes . . . C1 N2 C6 112.6(7) yes . . . C1 N2 C7 105.0(7) yes . . . C6 N2 C7 106.9(7) yes . . . N2 C1 C2 115.9(8) yes . . . C1 C2 C3 116.6(9) yes . . . S1 C3 C2 114.6(8) yes . . . S1 C4 C5 113.1(7) yes . . . C4 C5 C6 117.3(8) yes . . . N2 C6 C5 115.2(8) yes . . . N2 C7 C8 114.3(8) yes . . . C7 C8 C9 112.5(8) yes . . . N1 C9 C8 116.3(9) yes . . . N1 C9 C10 121.3(10) yes . . . C8 C9 C10 122.4(10) yes . . . C9 C10 C11 120.0(11) yes . . . C10 C11 C12 120.1(10) yes . . . C11 C12 C13 117.8(10) yes . . . N1 C13 C12 123.1(10) yes . . . F1 B1 F2 117.3(14) yes . . . F1 B1 F3 98.9(11) yes . . . F1 B1 F4 115.9(13) yes . . . F2 B1 F3 99.5(12) yes . . . F2 B1 F4 115.4(12) yes . . . F3 B1 F4 105.8(12) yes . . . N2 C1 H1 105.631 no . . . N2 C1 H2 105.890 no . . . C2 C1 H1 110.641 no . . . C2 C1 H2 109.210 no . . . H1 C1 H2 109.318 no . . . C1 C2 H3 106.253 no . . . C1 C2 H4 107.297 no . . . C3 C2 H3 107.412 no . . . C3 C2 H4 109.590 no . . . H3 C2 H4 109.491 no . . . S1 C3 H5 115.323 no . . . S1 C3 H6 114.392 no . . . C2 C3 H5 101.394 no . . . C2 C3 H6 102.066 no . . . H5 C3 H6 107.440 no . . . S1 C4 H7 115.112 no . . . S1 C4 H8 114.098 no . . . C5 C4 H7 102.769 no . . . C5 C4 H8 102.789 no . . . H7 C4 H8 107.683 no . . . C4 C5 H9 107.946 no . . . C4 C5 H10 108.845 no . . . C6 C5 H9 105.895 no . . . C6 C5 H10 107.182 no . . . H9 C5 H10 109.468 no . . . N2 C6 H11 104.979 no . . . N2 C6 H12 107.604 no . . . C5 C6 H11 109.934 no . . . C5 C6 H12 109.473 no . . . H11 C6 H12 109.413 no . . . N2 C7 H13 107.967 no . . . N2 C7 H14 107.949 no . . . C8 C7 H13 107.690 no . . . C8 C7 H14 109.403 no . . . H13 C7 H14 109.478 no . . . C7 C8 H15 112.285 no . . . C7 C8 H16 108.996 no . . . C9 C8 H15 106.478 no . . . C9 C8 H16 107.005 no . . . H15 C8 H16 109.366 no . . . C9 C10 H17 119.600 no . . . C11 C10 H17 120.439 no . . . C10 C11 H18 119.369 no . . . C12 C11 H18 120.567 no . . . C11 C12 H19 120.896 no . . . C13 C12 H19 121.298 no . . . N1 C13 H20 117.825 no . . . C12 C13 H20 119.061 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl1 Cu1 Cl1 Cu1 -164.36(15) no . . 4_554 4_554 Cl1 Cu1 Cl1 Cu1 37.36(18) no 4_554 . . 4_555 Cl1 Cu1 S1 C3 -167.03(11) no . . . . Cl1 Cu1 S1 C4 86.95(11) no . . . . S1 Cu1 Cl1 Cu1 118.22(16) no . . . 4_555 Cl1 Cu1 N1 C9 -108.3(6) no . . . . Cl1 Cu1 N1 C13 62.2(5) no . . . . N1 Cu1 Cl1 Cu1 -57.0(3) no . . . 4_555 Cl1 Cu1 N2 C1 -146.8(3) no . . . . Cl1 Cu1 N2 C6 -20.5(7) no . . . . Cl1 Cu1 N2 C7 99.1(5) no . . . . N2 Cu1 Cl1 Cu1 -157.9(4) no . . . 4_555 Cl1 Cu1 S1 C3 -67.74(10) no 4_554 . . . Cl1 Cu1 S1 C4 -173.76(11) no 4_554 . . . S1 Cu1 Cl1 Cu1 111.48(17) no . . 4_554 4_554 Cl1 Cu1 N1 C9 153.2(5) no 4_554 . . . Cl1 Cu1 N1 C13 -36.3(5) no 4_554 . . . N1 Cu1 Cl1 Cu1 -73.7(3) no . . 4_554 4_554 Cl1 Cu1 N2 C1 15.8(5) no 4_554 . . . Cl1 Cu1 N2 C6 142.1(4) no 4_554 . . . Cl1 Cu1 N2 C7 -98.4(4) no 4_554 . . . N2 Cu1 Cl1 Cu1 26.8(4) no . . 4_554 4_554 S1 Cu1 N2 C1 -64.3(4) no . . . . S1 Cu1 N2 C6 62.0(5) no . . . . S1 Cu1 N2 C7 -178.5(4) no . . . . N2 Cu1 S1 C3 52.5(3) no . . . . N2 Cu1 S1 C4 -53.5(3) no . . . . N1 Cu1 N2 C1 114.8(5) no . . . . N1 Cu1 N2 C6 -118.9(5) no . . . . N1 Cu1 N2 C7 0.6(5) no . . . . N2 Cu1 N1 C9 32.4(6) no . . . . N2 Cu1 N1 C13 -157.1(5) no . . . . Cu1 S1 C3 C2 -54.7(7) no . . . . Cu1 S1 C4 C5 5.0(6) no . . . . C3 S1 C4 C5 -103.5(7) no . . . . C4 S1 C3 C2 52.5(8) no . . . . Cu1 N1 C9 C8 -12.3(11) no . . . . Cu1 N1 C9 C10 168.9(6) no . . . . Cu1 N1 C13 C12 -170.7(6) no . . . . C9 N1 C13 C12 0.4(13) no . . . . C13 N1 C9 C8 177.2(7) no . . . . C13 N1 C9 C10 -1.5(13) no . . . . Cu1 N2 C1 C2 77.6(7) no . . . . Cu1 N2 C6 C5 -14.0(9) no . . . . Cu1 N2 C7 C8 -49.6(8) no . . . . C1 N2 C6 C5 110.2(8) no . . . . C6 N2 C1 C2 -49.5(10) no . . . . C1 N2 C7 C8 -166.1(7) no . . . . C7 N2 C1 C2 -165.4(7) no . . . . C6 N2 C7 C8 74.1(9) no . . . . C7 N2 C6 C5 -135.0(8) no . . . . N2 C1 C2 C3 -68.2(10) no . . . . C1 C2 C3 S1 56.4(11) no . . . . S1 C4 C5 C6 63.1(9) no . . . . C4 C5 C6 N2 -63.3(11) no . . . . N2 C7 C8 C9 83.3(10) no . . . . C7 C8 C9 N1 -44.3(11) no . . . . C7 C8 C9 C10 134.4(9) no . . . . N1 C9 C10 C11 0.9(15) no . . . . C8 C9 C10 C11 -177.8(8) no . . . . C9 C10 C11 C12 1.0(15) no . . . . C10 C11 C12 C13 -2.1(14) no . . . . C11 C12 C13 N1 1.4(14) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu1 C2 3.545(11) no . . Cu1 C5 3.074(10) no . . Cu1 C8 3.191(10) no . . Cl1 C3 3.454(11) no . 4_555 Cl1 C13 3.385(11) no . . Cl1 C13 3.326(11) no . 4_555 S1 C1 3.301(9) no . . S1 C6 3.366(10) no . . N1 C7 2.872(13) no . . N1 C11 2.759(14) no . . N1 C12 3.539(12) no . 4_554 N1 C13 3.564(12) no . 4_554 N2 C3 3.248(14) no . . N2 C4 3.226(13) no . . N2 C9 3.282(13) no . . C1 C5 3.570(13) no . . C2 C4 3.165(14) no . . C2 C5 3.578(14) no . . C2 C6 2.982(15) no . . C6 C8 3.092(15) no . . C9 C12 2.747(14) no . . C10 C13 2.708(16) no . . C11 C12 3.452(14) no . 4_555 C12 C13 3.488(14) no . 4_555 C13 C13 3.549(14) no . 4_554 C13 C13 3.549(14) no . 4_555 F1 C2 3.438(15) no . 3_655 F1 C3 3.213(15) no . 3_655 F1 C7 3.589(14) no . 3_555 F1 C8 3.295(13) no . 3_555 F1 C9 3.475(14) no . 3_555 F1 C10 3.268(14) no . 3_555 F2 C7 3.461(14) no . 3_555 F2 C8 3.593(15) no . 3_556 F2 C9 3.565(15) no . 3_556 F2 C10 3.257(16) no . 3_556 F2 C12 3.450(15) no . 2_545 F3 C1 3.372(12) no . . F3 C5 3.244(13) no . 1_554 F3 C6 3.370(13) no . 1_554 F3 C7 3.416(13) no . 3_555 F3 C8 3.556(12) no . 1_554 F4 C1 3.295(12) no . . F4 C2 3.356(13) no . . F4 C2 3.400(14) no . 3_655 F4 C4 3.355(12) no . 3_656 F4 C6 3.569(12) no . . C1 F3 3.372(12) no . . C1 F4 3.295(12) no . . C2 F1 3.438(15) no . 3_655 C2 F4 3.356(13) no . . C2 F4 3.400(14) no . 3_655 C3 F1 3.213(15) no . 3_655 C4 F4 3.355(12) no . 3_656 C5 F3 3.244(13) no . 1_556 C6 F3 3.370(13) no . 1_556 C6 F4 3.569(12) no . . C7 F1 3.589(14) no . 3_555 C7 F2 3.461(14) no . 3_555 C7 F3 3.416(13) no . 3_555 C8 F1 3.295(13) no . 3_555 C8 F2 3.593(15) no . 3_556 C8 F3 3.556(12) no . 1_556 C9 F1 3.475(14) no . 3_555 C9 F2 3.565(15) no . 3_556 C10 F1 3.268(14) no . 3_555 C10 F2 3.257(16) no . 3_556 C12 F2 3.450(15) no . 2_555 Cu1 H2 2.8158 no . . Cu1 H5 3.4478 no . . Cu1 H10 2.7250 no . . Cu1 H11 3.5004 no . . Cu1 H13 3.0990 no . . Cu1 H16 3.1214 no . . Cu1 H20 2.9007 no . . Cl1 H2 3.2812 no . 4_555 Cl1 H5 2.9383 no . 4_555 Cl1 H10 3.0374 no . . Cl1 H20 3.2344 no . . Cl1 H20 2.6834 no . 4_555 S1 H2 3.4790 no . . S1 H3 2.9611 no . . S1 H5 3.1369 no . 4_555 S1 H10 2.9306 no . . N1 H13 2.7693 no . . N1 H15 3.1924 no . . N1 H16 2.7264 no . . N1 H17 3.2103 no . . N1 H19 3.2407 no . . N1 H19 3.5114 no . 4_554 N1 H20 3.5691 no . 4_554 N1 H20 3.5733 no . 4_555 N2 H3 2.6757 no . . N2 H4 3.3525 no . . N2 H7 3.4976 no . . N2 H9 3.3655 no . . N2 H10 2.7536 no . . N2 H15 3.3611 no . . N2 H16 2.6046 no . . C1 H5 2.7579 no . . C1 H6 3.3485 no . . C1 H11 3.1410 no . . C1 H12 2.4348 no . . C1 H13 2.4208 no . . C1 H14 2.6227 no . . C1 H20 3.3403 no . 4_554 C2 H7 2.8792 no . . C2 H12 2.6259 no . . C3 H1 3.4175 no . . C3 H2 2.7506 no . . C3 H7 2.7680 no . . C4 H3 2.7185 no . . C4 H6 3.0471 no . . C4 H11 3.4336 no . . C4 H12 2.8240 no . . C5 H3 3.0647 no . . C5 H16 3.3346 no . . C6 H1 2.7462 no . . C6 H2 3.2975 no . . C6 H3 2.5575 no . . C6 H7 2.7485 no . . C6 H8 3.3730 no . . C6 H13 3.2435 no . . C6 H14 2.4772 no . . C6 H16 2.7195 no . . C7 H1 2.3605 no . . C7 H2 2.6091 no . . C7 H11 2.2681 no . . C7 H12 2.9139 no . . C8 H11 2.6198 no . . C8 H17 2.6605 no . . C9 H13 2.5524 no . . C9 H14 3.3111 no . . C9 H18 3.2067 no . . C9 H19 3.3679 no . 4_554 C9 H20 3.1671 no . . C10 H13 3.5885 no . . C10 H15 2.5135 no . . C10 H16 3.0074 no . . C10 H19 3.2298 no . . C10 H19 3.5267 no . 4_554 C11 H18 3.5097 no . 4_554 C11 H19 3.5785 no . 4_555 C11 H20 3.1961 no . . C12 H13 3.2671 no . 4_555 C12 H17 3.2278 no . . C12 H18 3.5358 no . 4_554 C13 H2 3.2966 no . 4_555 C13 H13 3.2846 no . 4_555 C13 H18 3.2035 no . . C13 H20 3.5468 no . 4_555 H1 H3 2.3848 no . . H1 H4 2.2903 no . . H1 H5 3.5652 no . . H1 H11 3.1888 no . . H1 H12 2.4805 no . . H1 H13 2.3940 no . . H1 H14 2.2592 no . . H2 H3 2.8112 no . . H2 H4 2.3997 no . . H2 H5 2.5718 no . . H2 H6 3.5871 no . . H2 H12 3.3698 no . . H2 H13 2.3047 no . . H2 H14 3.0529 no . . H2 H20 2.4339 no . 4_554 H3 H5 2.7447 no . . H3 H6 2.2351 no . . H3 H7 2.2232 no . . H3 H9 3.5428 no . . H3 H11 3.4435 no . . H3 H12 2.0017 no . . H4 H5 2.2086 no . . H4 H6 2.2386 no . . H4 H12 3.3136 no . . H6 H7 2.7624 no . . H7 H9 2.2298 no . . H7 H10 2.7725 no . . H7 H11 3.5962 no . . H7 H12 2.6015 no . . H8 H9 2.2084 no . . H8 H10 2.2832 no . . H9 H11 2.3225 no . . H9 H12 2.3418 no . . H10 H11 2.3470 no . . H10 H12 2.8367 no . . H10 H16 2.8854 no . . H11 H13 3.2183 no . . H11 H14 2.1576 no . . H11 H15 3.1140 no . . H11 H16 2.1705 no . . H12 H14 2.7298 no . . H12 H16 3.5846 no . . H13 H15 2.5189 no . . H13 H16 2.8068 no . . H13 H19 2.7394 no . 4_554 H13 H20 2.7617 no . 4_554 H14 H15 2.3017 no . . H14 H16 2.5148 no . . H15 H17 2.3261 no . . H16 H17 3.1578 no . . H17 H18 2.3022 no . . H18 H19 2.3300 no . . H19 H20 2.3062 no . . Cl1 H2 2.8242 no . 1_556 Cl1 H4 3.4407 no . 1_556 Cl1 H5 3.1212 no . 1_556 S1 H17 3.4928 no . 1_655 S1 H18 3.1028 no . 1_655 F1 H3 3.0679 no . 3_655 F1 H4 3.4363 no . 3_655 F1 H6 2.3475 no . 3_655 F1 H7 3.0603 no . 3_655 F1 H9 2.9872 no . 1_554 F1 H11 2.9958 no . 1_554 F1 H13 3.2323 no . 3_555 F1 H14 3.5984 no . 3_555 F1 H15 2.6809 no . 3_555 F1 H17 2.9053 no . 3_555 F1 H19 2.8750 no . 2_545 F2 H1 3.5737 no . . F2 H13 2.8153 no . 3_555 F2 H14 3.2556 no . . F2 H14 3.2883 no . 3_555 F2 H15 3.3699 no . 3_556 F2 H16 3.2354 no . 3_556 F2 H17 2.9026 no . 3_556 F2 H19 2.6225 no . 2_545 F3 H1 2.4095 no . . F3 H9 2.9851 no . 1_554 F3 H10 2.8893 no . 1_554 F3 H11 2.6759 no . 1_554 F3 H13 3.3528 no . 3_555 F3 H14 3.1928 no . . F3 H14 2.8445 no . 3_555 F3 H15 3.0743 no . 3_555 F3 H16 2.6553 no . 1_554 F4 H1 2.5999 no . . F4 H3 2.9364 no . . F4 H3 3.1305 no . 3_655 F4 H4 3.2595 no . . F4 H4 2.8647 no . 3_655 F4 H6 3.3961 no . 3_655 F4 H7 3.3915 no . 3_656 F4 H8 2.5613 no . 3_656 F4 H9 2.9378 no . 1_554 F4 H9 3.1740 no . 3_656 F4 H10 3.5452 no . 1_554 F4 H12 2.7138 no . . F4 H14 3.5962 no . . C1 H10 3.2305 no . 1_554 C2 H8 3.4223 no . 1_554 C2 H10 3.2041 no . 1_554 C3 H18 3.4399 no . 4_654 C4 H4 3.1303 no . 1_556 C4 H12 3.2829 no . 3_656 C4 H17 3.0380 no . 1_655 C5 H1 3.5961 no . 1_556 C5 H4 2.9105 no . 1_556 C5 H7 3.4289 no . 3_656 C5 H12 3.5947 no . 3_656 C6 H7 3.2193 no . 3_656 C6 H15 3.4019 no . 3_556 C7 H15 3.5289 no . 3_556 C8 H11 3.4463 no . 3_556 C8 H14 3.4541 no . 3_556 C8 H15 3.4783 no . 3_556 C10 H8 3.5521 no . 1_455 B1 H1 3.0451 no . . B1 H3 3.5969 no . 3_655 B1 H4 3.5829 no . 3_655 B1 H6 3.1971 no . 3_655 B1 H8 3.4413 no . 3_656 B1 H9 3.1871 no . 1_554 B1 H11 3.5044 no . 1_554 B1 H13 3.3658 no . 3_555 B1 H14 3.5616 no . 3_555 B1 H15 3.4724 no . 3_555 B1 H19 3.1497 no . 2_545 H1 F2 3.5737 no . . H1 F3 2.4095 no . . H1 F4 2.5999 no . . H1 C5 3.5961 no . 1_554 H1 B1 3.0451 no . . H1 H9 3.4970 no . 1_554 H1 H10 2.8337 no . 1_554 H2 Cl1 2.8242 no . 1_554 H2 H10 3.2122 no . 1_554 H3 F1 3.0679 no . 3_655 H3 F4 2.9364 no . . H3 F4 3.1305 no . 3_655 H3 B1 3.5969 no . 3_655 H3 H9 2.6910 no . 3_656 H4 Cl1 3.4407 no . 1_554 H4 F1 3.4363 no . 3_655 H4 F4 3.2595 no . . H4 F4 2.8647 no . 3_655 H4 C4 3.1303 no . 1_554 H4 C5 2.9105 no . 1_554 H4 B1 3.5829 no . 3_655 H4 H8 2.4737 no . 1_554 H4 H9 2.8552 no . 1_554 H4 H10 2.4153 no . 1_554 H5 Cl1 3.1212 no . 1_554 H5 H18 3.1279 no . 4_654 H6 F1 2.3475 no . 3_655 H6 F4 3.3961 no . 3_655 H6 B1 3.1971 no . 3_655 H6 H17 3.3032 no . 1_655 H6 H18 2.9919 no . 4_654 H6 H19 3.2575 no . 4_654 H7 F1 3.0603 no . 3_655 H7 F4 3.3915 no . 3_656 H7 C5 3.4289 no . 3_656 H7 C6 3.2193 no . 3_656 H7 H7 3.4479 no . 3_656 H7 H9 2.8382 no . 3_656 H7 H11 3.3250 no . 3_656 H7 H12 2.5888 no . 3_656 H7 H17 2.8336 no . 1_655 H8 F4 2.5613 no . 3_656 H8 C2 3.4223 no . 1_556 H8 C10 3.5521 no . 1_655 H8 B1 3.4413 no . 3_656 H8 H4 2.4737 no . 1_556 H8 H12 3.2009 no . 3_656 H8 H17 2.7476 no . 1_655 H8 H18 3.4651 no . 1_655 H9 F1 2.9872 no . 1_556 H9 F3 2.9851 no . 1_556 H9 F4 2.9378 no . 1_556 H9 F4 3.1740 no . 3_656 H9 B1 3.1871 no . 1_556 H9 H1 3.4970 no . 1_556 H9 H3 2.6910 no . 3_656 H9 H4 2.8552 no . 1_556 H9 H7 2.8382 no . 3_656 H9 H12 3.0208 no . 3_656 H10 F3 2.8893 no . 1_556 H10 F4 3.5452 no . 1_556 H10 C1 3.2305 no . 1_556 H10 C2 3.2041 no . 1_556 H10 H1 2.8337 no . 1_556 H10 H2 3.2122 no . 1_556 H10 H4 2.4153 no . 1_556 H11 F1 2.9958 no . 1_556 H11 F3 2.6759 no . 1_556 H11 C8 3.4463 no . 3_556 H11 B1 3.5044 no . 1_556 H11 H7 3.3250 no . 3_656 H11 H15 2.5082 no . 3_556 H12 F4 2.7138 no . . H12 C4 3.2829 no . 3_656 H12 C5 3.5947 no . 3_656 H12 H7 2.5888 no . 3_656 H12 H8 3.2009 no . 3_656 H12 H9 3.0208 no . 3_656 H12 H15 3.5426 no . 3_556 H13 F1 3.2323 no . 3_555 H13 F2 2.8153 no . 3_555 H13 F3 3.3528 no . 3_555 H13 B1 3.3658 no . 3_555 H14 F1 3.5984 no . 3_555 H14 F2 3.2556 no . . H14 F2 3.2883 no . 3_555 H14 F3 3.1928 no . . H14 F3 2.8445 no . 3_555 H14 F4 3.5962 no . . H14 C8 3.4541 no . 3_556 H14 B1 3.5616 no . 3_555 H14 H15 2.8642 no . 3_556 H14 H16 3.1662 no . 3_556 H15 F1 2.6809 no . 3_555 H15 F2 3.3699 no . 3_556 H15 F3 3.0743 no . 3_555 H15 C6 3.4019 no . 3_556 H15 C7 3.5289 no . 3_556 H15 C8 3.4783 no . 3_556 H15 B1 3.4724 no . 3_555 H15 H11 2.5082 no . 3_556 H15 H12 3.5426 no . 3_556 H15 H14 2.8642 no . 3_556 H15 H15 3.2073 no . 3_556 H15 H16 3.2602 no . 3_556 H16 F2 3.2354 no . 3_556 H16 F3 2.6553 no . 1_556 H16 H14 3.1662 no . 3_556 H16 H15 3.2602 no . 3_556 H17 S1 3.4928 no . 1_455 H17 F1 2.9053 no . 3_555 H17 F2 2.9026 no . 3_556 H17 C4 3.0380 no . 1_455 H17 H6 3.3032 no . 1_455 H17 H7 2.8336 no . 1_455 H17 H8 2.7476 no . 1_455 H18 S1 3.1028 no . 1_455 H18 C3 3.4399 no . 4_455 H18 H5 3.1279 no . 4_455 H18 H6 2.9919 no . 4_455 H18 H8 3.4651 no . 1_455 H19 F1 2.8750 no . 2_555 H19 F2 2.6225 no . 2_555 H19 B1 3.1497 no . 2_555 H19 H6 3.2575 no . 4_455 _database_code_depnum_ccdc_archive 'CCDC 959053' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_2^N2S-N3 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C26 H40 B2 Cu2 F8 N10 S2' _chemical_formula_moiety 'C26 H40 B2 Cu2 F8 N10 S2' _chemical_formula_weight 857.49 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 19.2706(12) _cell_length_b 7.1058(4) _cell_length_c 25.1142(17) _cell_angle_alpha 90.0000 _cell_angle_beta 103.6920(18) _cell_angle_gamma 90.0000 _cell_volume 3341.2(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 16014 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 103 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour green _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.704 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1752.00 _exptl_absorpt_coefficient_mu 1.481 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.705 _exptl_absorpt_correction_T_max 0.862 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 103 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 31522 _diffrn_reflns_av_R_equivalents 0.0887 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7660 _reflns_number_gt 4832 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0561 _refine_ls_wR_factor_ref 0.1528 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7660 _refine_ls_number_parameters 491 _refine_ls_goodness_of_fit_ref 1.142 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.380 _refine_diff_density_min -1.080 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.001 0.001 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.320 1.265 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.64554(2) 0.39658(7) 0.68085(2) 0.02112(15) Uani 1.0 4 d . . . Cu2 Cu 0.35060(2) 0.05197(7) 0.82345(2) 0.02150(14) Uani 1.0 4 d . . . S1 S 0.74513(5) 0.31041(15) 0.64889(5) 0.0263(3) Uani 1.0 4 d . . . S2 S 0.25004(5) 0.15807(15) 0.85049(5) 0.0282(3) Uani 1.0 4 d . . . F1 F 0.35651(13) 0.0432(4) 0.60617(11) 0.0366(8) Uani 1.0 4 d . . . F2 F 0.45276(14) -0.0667(4) 0.57710(12) 0.0434(9) Uani 1.0 4 d . . . F3 F 0.37274(18) 0.1242(4) 0.52340(13) 0.0587(11) Uani 1.0 4 d . . . F4 F 0.34223(16) -0.1774(4) 0.53870(13) 0.0546(10) Uani 1.0 4 d . . . F5 F 0.55859(18) 0.4697(5) 0.94506(18) 0.0849(15) Uani 1.0 4 d . . . F6 F 0.64636(14) 0.3946(4) 0.90297(13) 0.0455(9) Uani 1.0 4 d . . . F7 F 0.63371(17) 0.6912(4) 0.93179(15) 0.0596(11) Uani 1.0 4 d . . . F8 F 0.6731(3) 0.4636(6) 0.99236(15) 0.0916(15) Uani 1.0 4 d . . . N1 N 0.56297(17) 0.4509(5) 0.71632(14) 0.0210(9) Uani 1.0 4 d . . . N2 N 0.58952(17) 0.4364(5) 0.60015(15) 0.0212(9) Uani 1.0 4 d . . . N5 N 0.80874(19) 0.1865(5) 0.79527(16) 0.0302(11) Uani 1.0 4 d . . . N4 N 0.74982(19) 0.2197(5) 0.77129(15) 0.0270(11) Uani 1.0 4 d . . . N3 N 0.68954(19) 0.2460(6) 0.74913(17) 0.0396(13) Uani 1.0 4 d . . . N6 N 0.43603(17) -0.0083(5) 0.79229(14) 0.0204(9) Uani 1.0 4 d . . . N7 N 0.40242(17) 0.0234(5) 0.90595(15) 0.0213(9) Uani 1.0 4 d . . . N8 N 0.31130(19) 0.2032(6) 0.75391(18) 0.0397(13) Uani 1.0 4 d . . . N9 N 0.25308(18) 0.2335(5) 0.72735(15) 0.0246(10) Uani 1.0 4 d . . . N10 N 0.19699(19) 0.2677(5) 0.69932(16) 0.0289(11) Uani 1.0 4 d . . . C1 C 0.7576(3) 0.4991(7) 0.6045(2) 0.0328(13) Uani 1.0 4 d . . . C2 C 0.6923(3) 0.5428(6) 0.55754(19) 0.0283(12) Uani 1.0 4 d . . . C3 C 0.6238(3) 0.5894(6) 0.57407(19) 0.0267(12) Uani 1.0 4 d . . . C4 C 0.5819(3) 0.2594(5) 0.56626(18) 0.0236(11) Uani 1.0 4 d . . . C5 C 0.6285(3) 0.0969(6) 0.5924(2) 0.0299(13) Uani 1.0 4 d . . . C6 C 0.7088(3) 0.1189(6) 0.6021(2) 0.0317(13) Uani 1.0 4 d . . . C7 C 0.5160(2) 0.5028(6) 0.59962(19) 0.0293(12) Uani 1.0 4 d . . . C8 C 0.4767(3) 0.3791(6) 0.63135(19) 0.0289(13) Uani 1.0 4 d . . . C9 C 0.4936(2) 0.4237(6) 0.69114(19) 0.0262(12) Uani 1.0 4 d . . . C10 C 0.4408(3) 0.4459(6) 0.7197(2) 0.0318(13) Uani 1.0 4 d . . . C11 C 0.4574(3) 0.4985(6) 0.7731(2) 0.0341(14) Uani 1.0 4 d . . . C12 C 0.5286(3) 0.5277(6) 0.7995(2) 0.0288(13) Uani 1.0 4 d . . . C13 C 0.5795(3) 0.5018(6) 0.77016(18) 0.0253(12) Uani 1.0 4 d . . . C14 C 0.2883(3) 0.3567(6) 0.8930(2) 0.0324(13) Uani 1.0 4 d . . . C15 C 0.3699(3) 0.3672(6) 0.9046(2) 0.0285(12) Uani 1.0 4 d . . . C16 C 0.4111(2) 0.2083(5) 0.93614(17) 0.0215(11) Uani 1.0 4 d . . . C17 C 0.3640(3) -0.1169(6) 0.93353(19) 0.0257(12) Uani 1.0 4 d . . . C18 C 0.2953(3) -0.0522(6) 0.94781(19) 0.0298(13) Uani 1.0 4 d . . . C19 C 0.2327(3) -0.0121(7) 0.8987(2) 0.0343(14) Uani 1.0 4 d . . . C20 C 0.4747(2) -0.0579(6) 0.90893(19) 0.0269(12) Uani 1.0 4 d . . . C21 C 0.5205(2) 0.0545(6) 0.87928(19) 0.0280(12) Uani 1.0 4 d . . . C22 C 0.5052(2) 0.0161(6) 0.81931(19) 0.0241(12) Uani 1.0 4 d . . . C23 C 0.5592(3) 0.0013(6) 0.7916(2) 0.0302(13) Uani 1.0 4 d . . . C24 C 0.5452(3) -0.0426(6) 0.7377(2) 0.0327(14) Uani 1.0 4 d . . . C25 C 0.4742(3) -0.0746(6) 0.7099(2) 0.0289(13) Uani 1.0 4 d . . . C26 C 0.4220(3) -0.0548(6) 0.73803(19) 0.0281(12) Uani 1.0 4 d . . . B1 B 0.3799(3) -0.0206(7) 0.5609(3) 0.0310(15) Uani 1.0 4 d . . . B2 B 0.6281(3) 0.5052(8) 0.9438(3) 0.0329(15) Uani 1.0 4 d . . . H1 H 0.7666 0.6216 0.6218 0.0405 Uiso 1.0 4 calc R . . H2 H 0.7941 0.4785 0.5843 0.0405 Uiso 1.0 4 calc R . . H3 H 0.7039 0.6492 0.5371 0.0341 Uiso 1.0 4 calc R . . H4 H 0.6828 0.4334 0.5338 0.0339 Uiso 1.0 4 calc R . . H5 H 0.5886 0.6292 0.5417 0.0314 Uiso 1.0 4 calc R . . H6 H 0.6336 0.6919 0.6003 0.0315 Uiso 1.0 4 calc R . . H7 H 0.5322 0.2218 0.5589 0.0271 Uiso 1.0 4 calc R . . H8 H 0.5944 0.2906 0.5321 0.0270 Uiso 1.0 4 calc R . . H9 H 0.6186 0.0747 0.6280 0.0352 Uiso 1.0 4 calc R . . H10 H 0.6151 -0.0134 0.5695 0.0353 Uiso 1.0 4 calc R . . H11 H 0.7127 0.1310 0.5644 0.0382 Uiso 1.0 4 calc R . . H12 H 0.7244 -0.0077 0.6134 0.0381 Uiso 1.0 4 calc R . . H13 H 0.5200 0.6279 0.6155 0.0340 Uiso 1.0 4 calc R . . H14 H 0.4895 0.5091 0.5617 0.0338 Uiso 1.0 4 calc R . . H15 H 0.4256 0.3943 0.6173 0.0344 Uiso 1.0 4 calc R . . H16 H 0.4898 0.2490 0.6273 0.0343 Uiso 1.0 4 calc R . . H17 H 0.3935 0.4241 0.7018 0.0390 Uiso 1.0 4 calc R . . H18 H 0.4215 0.5144 0.7918 0.0437 Uiso 1.0 4 calc R . . H19 H 0.5414 0.5640 0.8361 0.0347 Uiso 1.0 4 calc R . . H20 H 0.6273 0.5192 0.7876 0.0294 Uiso 1.0 4 calc R . . H21 H 0.2756 0.4810 0.8778 0.0393 Uiso 1.0 4 calc R . . H22 H 0.2817 0.3588 0.9301 0.0392 Uiso 1.0 4 calc R . . H23 H 0.3832 0.3713 0.8698 0.0339 Uiso 1.0 4 calc R . . H24 H 0.3857 0.4814 0.9250 0.0341 Uiso 1.0 4 calc R . . H25 H 0.3946 0.1920 0.9695 0.0251 Uiso 1.0 4 calc R . . H26 H 0.4613 0.2417 0.9454 0.0251 Uiso 1.0 4 calc R . . H27 H 0.3523 -0.2244 0.9093 0.0307 Uiso 1.0 4 calc R . . H28 H 0.3968 -0.1554 0.9673 0.0309 Uiso 1.0 4 calc R . . H29 H 0.2807 -0.1499 0.9699 0.0356 Uiso 1.0 4 calc R . . H30 H 0.3063 0.0619 0.9694 0.0356 Uiso 1.0 4 calc R . . H31 H 0.1960 0.0233 0.9173 0.0414 Uiso 1.0 4 calc R . . H32 H 0.2215 -0.1380 0.8843 0.0415 Uiso 1.0 4 calc R . . H33 H 0.4980 -0.0662 0.9476 0.0317 Uiso 1.0 4 calc R . . H34 H 0.4673 -0.1836 0.8935 0.0319 Uiso 1.0 4 calc R . . H35 H 0.5127 0.1881 0.8832 0.0322 Uiso 1.0 4 calc R . . H36 H 0.5706 0.0257 0.8939 0.0323 Uiso 1.0 4 calc R . . H37 H 0.6061 0.0225 0.8106 0.0367 Uiso 1.0 4 calc R . . H38 H 0.5820 -0.0509 0.7196 0.0410 Uiso 1.0 4 calc R . . H39 H 0.4629 -0.1083 0.6731 0.0355 Uiso 1.0 4 calc R . . H40 H 0.3748 -0.0746 0.7195 0.0328 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0157(3) 0.0231(3) 0.0222(3) 0.00184(19) -0.0002(3) -0.00016(16) Cu2 0.0158(3) 0.0236(3) 0.0225(3) 0.00181(19) -0.0008(2) -0.00012(12) S1 0.0190(5) 0.0305(6) 0.0291(7) 0.0051(5) 0.0047(5) 0.0019(19) S2 0.0174(5) 0.0352(6) 0.0308(7) 0.0033(5) 0.0031(5) -0.0011(11) F1 0.0305(15) 0.0431(15) 0.0381(18) -0.0066(12) 0.0119(13) -0.013(14) F2 0.0366(16) 0.0504(17) 0.046(2) 0.0084(13) 0.0153(15) 0.002(3) F3 0.080(3) 0.0497(18) 0.045(2) 0.0021(17) 0.0121(18) 0.015(16) F4 0.064(2) 0.0495(18) 0.058(3) -0.0298(16) 0.0307(18) -0.03(3) F5 0.062(3) 0.083(3) 0.132(4) -0.044(2) 0.068(3) -0.06(7) F6 0.0350(16) 0.0525(18) 0.050(2) -0.0026(13) 0.0117(15) -0.02(2) F7 0.066(2) 0.0311(16) 0.093(3) 0.0037(15) 0.041(2) 0.016(16) F8 0.132(4) 0.093(3) 0.039(3) 0.036(3) -0.002(3) 0.011(11) N1 0.0215(18) 0.0193(17) 0.021(2) -0.0005(14) 0.0023(15) -0.004(5) N2 0.0221(18) 0.0150(16) 0.024(2) 0.0021(14) 0.0017(16) 0.0019(19) N5 0.028(2) 0.033(2) 0.026(3) 0.0027(17) -0.0020(17) 0.007(7) N4 0.030(3) 0.0259(19) 0.026(3) 0.0065(16) 0.0088(18) 0.010(10) N3 0.0165(19) 0.061(3) 0.042(3) 0.0105(18) 0.0074(19) 0.02(3) N6 0.0205(17) 0.0197(17) 0.0161(19) 0.0007(14) -0.0054(14) -0.0009(9) N7 0.0188(17) 0.0159(17) 0.026(2) 0.0051(14) -0.0013(15) -0.002(2) N8 0.020(2) 0.055(3) 0.044(3) 0.0066(18) 0.0092(19) 0.016(17) N9 0.024(2) 0.0263(19) 0.024(3) 0.0041(15) 0.0070(17) 0.007(7) N10 0.027(2) 0.0280(19) 0.027(3) 0.0040(16) -0.0024(18) 0.006(6) C1 0.030(3) 0.035(3) 0.035(3) -0.006(2) 0.013(3) -0.0006(7) C2 0.034(3) 0.025(3) 0.026(3) -0.0009(19) 0.008(2) -0.0006(6) C3 0.034(3) 0.018(2) 0.026(3) -0.0039(18) 0.004(2) 0.0010(11) C4 0.023(2) 0.023(2) 0.022(3) -0.0012(17) -0.0005(18) -0.006(6) C5 0.038(3) 0.021(3) 0.029(3) -0.0041(19) 0.006(3) -0.004(5) C6 0.035(3) 0.026(3) 0.035(3) 0.0130(19) 0.009(3) -0.002(3) C7 0.019(2) 0.035(3) 0.031(3) 0.0091(18) -0.0001(19) 0.0016(17) C8 0.016(2) 0.033(3) 0.037(3) 0.0000(18) 0.005(2) -0.0010(10) C9 0.020(3) 0.023(3) 0.034(3) 0.0009(17) 0.002(2) 0.004(4) C10 0.026(3) 0.036(3) 0.036(3) 0.004(2) 0.012(3) 0.007(7) C11 0.042(3) 0.028(3) 0.039(3) 0.008(2) 0.023(3) 0.012(12) C12 0.034(3) 0.025(3) 0.027(3) 0.0043(19) 0.008(2) -0.0003(3) C13 0.027(3) 0.022(2) 0.024(3) 0.0039(18) 0.0014(19) -0.0009(9) C14 0.034(3) 0.020(3) 0.044(4) 0.0065(19) 0.011(3) -0.0005(5) C15 0.032(3) 0.017(2) 0.035(3) -0.0040(18) 0.006(3) -0.004(5) C16 0.020(2) 0.022(2) 0.021(3) -0.0045(17) 0.0011(18) -0.009(9) C17 0.029(3) 0.022(2) 0.026(3) -0.0050(18) 0.006(2) 0.0013(14) C18 0.034(3) 0.025(3) 0.030(3) -0.0047(19) 0.007(2) -0.0013(13) C19 0.027(3) 0.037(3) 0.040(3) -0.006(2) 0.009(3) -0.011(11) C20 0.020(3) 0.033(3) 0.026(3) 0.0067(18) 0.0026(19) 0.0004(4) C21 0.017(2) 0.034(3) 0.029(3) 0.0043(18) -0.0017(19) -0.004(4) C22 0.019(2) 0.018(2) 0.035(3) -0.0006(16) 0.0054(19) -0.00008(8) C23 0.025(3) 0.031(3) 0.036(3) 0.0032(19) 0.010(2) 0.004(5) C24 0.038(3) 0.030(3) 0.034(3) 0.008(2) 0.017(3) 0.015(15) C25 0.039(3) 0.025(3) 0.025(3) 0.0018(19) 0.012(3) 0.0007(7) C26 0.029(3) 0.024(3) 0.029(3) -0.0018(18) 0.003(2) -0.0018(18) B1 0.037(3) 0.027(3) 0.026(3) -0.011(3) 0.001(3) -0.005(6) B2 0.037(3) 0.031(3) 0.027(3) -0.014(3) 0.001(3) -0.004(4) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 S1 2.3306(13) yes . . Cu1 N1 2.036(4) yes . . Cu1 N2 2.078(4) yes . . Cu1 N5 2.265(4) yes . 2_656 Cu1 N3 2.029(4) yes . . Cu2 S2 2.3255(13) yes . . Cu2 N6 2.029(4) yes . . Cu2 N7 2.086(4) yes . . Cu2 N8 2.038(5) yes . . Cu2 N10 2.236(4) yes . 2_546 S1 C1 1.797(5) yes . . S1 C6 1.826(5) yes . . S2 C14 1.817(5) yes . . S2 C19 1.798(5) yes . . F1 B1 1.393(7) yes . . F2 B1 1.405(6) yes . . F3 B1 1.380(7) yes . . F4 B1 1.374(6) yes . . F5 B2 1.371(7) yes . . F6 B2 1.401(7) yes . . F7 B2 1.365(6) yes . . F8 B2 1.352(7) yes . . N1 C9 1.350(5) yes . . N1 C13 1.363(6) yes . . N2 C3 1.501(6) yes . . N2 C4 1.506(5) yes . . N2 C7 1.490(6) yes . . N5 N4 1.176(5) yes . . N4 N3 1.178(5) yes . . N6 C22 1.357(5) yes . . N6 C26 1.366(6) yes . . N7 C16 1.506(5) yes . . N7 C17 1.505(6) yes . . N7 C20 1.494(6) yes . . N8 N9 1.181(5) yes . . N9 N10 1.167(5) yes . . C1 C2 1.538(6) yes . . C2 C3 1.511(7) yes . . C4 C5 1.513(6) yes . . C5 C6 1.517(7) yes . . C7 C8 1.505(7) yes . . C8 C9 1.493(7) yes . . C9 C10 1.385(8) yes . . C10 C11 1.357(8) yes . . C11 C12 1.392(6) yes . . C12 C13 1.372(8) yes . . C14 C15 1.531(6) yes . . C15 C16 1.495(6) yes . . C17 C18 1.523(7) yes . . C18 C19 1.533(6) yes . . C20 C21 1.510(7) yes . . C21 C22 1.490(7) yes . . C22 C23 1.386(8) yes . . C23 C24 1.353(7) yes . . C24 C25 1.399(7) yes . . C25 C26 1.367(8) yes . . C1 H1 0.970 no . . C1 H2 0.970 no . . C2 H3 0.970 no . . C2 H4 0.970 no . . C3 H5 0.970 no . . C3 H6 0.970 no . . C4 H7 0.970 no . . C4 H8 0.970 no . . C5 H9 0.970 no . . C5 H10 0.970 no . . C6 H11 0.970 no . . C6 H12 0.970 no . . C7 H13 0.970 no . . C7 H14 0.970 no . . C8 H15 0.970 no . . C8 H16 0.970 no . . C10 H17 0.930 no . . C11 H18 0.930 no . . C12 H19 0.930 no . . C13 H20 0.930 no . . C14 H21 0.970 no . . C14 H22 0.970 no . . C15 H23 0.970 no . . C15 H24 0.970 no . . C16 H25 0.970 no . . C16 H26 0.970 no . . C17 H27 0.970 no . . C17 H28 0.970 no . . C18 H29 0.970 no . . C18 H30 0.970 no . . C19 H31 0.970 no . . C19 H32 0.970 no . . C20 H33 0.970 no . . C20 H34 0.970 no . . C21 H35 0.970 no . . C21 H36 0.970 no . . C23 H37 0.930 no . . C24 H38 0.930 no . . C25 H39 0.930 no . . C26 H40 0.930 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S1 Cu1 N1 173.24(10) yes . . . S1 Cu1 N2 88.85(11) yes . . . S1 Cu1 N5 91.71(11) yes . . 2_656 S1 Cu1 N3 86.51(13) yes . . . N1 Cu1 N2 96.98(14) yes . . . N1 Cu1 N5 90.39(14) yes . . 2_656 N1 Cu1 N3 86.78(15) yes . . . N2 Cu1 N5 102.36(13) yes . . 2_656 N2 Cu1 N3 155.92(15) yes . . . N5 Cu1 N3 101.39(15) yes 2_656 . . S2 Cu2 N6 171.67(10) yes . . . S2 Cu2 N7 88.71(11) yes . . . S2 Cu2 N8 85.01(13) yes . . . S2 Cu2 N10 92.74(11) yes . . 2_546 N6 Cu2 N7 96.96(14) yes . . . N6 Cu2 N8 87.22(15) yes . . . N6 Cu2 N10 91.83(14) yes . . 2_546 N7 Cu2 N8 153.63(15) yes . . . N7 Cu2 N10 103.72(13) yes . . 2_546 N8 Cu2 N10 102.15(15) yes . . 2_546 Cu1 S1 C1 105.08(16) yes . . . Cu1 S1 C6 101.30(16) yes . . . C1 S1 C6 104.1(3) yes . . . Cu2 S2 C14 99.97(16) yes . . . Cu2 S2 C19 106.19(16) yes . . . C14 S2 C19 103.9(3) yes . . . Cu1 N1 C9 123.9(3) yes . . . Cu1 N1 C13 117.4(3) yes . . . C9 N1 C13 118.4(4) yes . . . Cu1 N2 C3 110.1(3) yes . . . Cu1 N2 C4 113.3(3) yes . . . Cu1 N2 C7 109.0(3) yes . . . C3 N2 C4 110.6(4) yes . . . C3 N2 C7 106.4(3) yes . . . C4 N2 C7 107.1(3) yes . . . Cu1 N5 N4 125.9(3) yes 2_646 . . N5 N4 N3 176.3(5) yes . . . Cu1 N3 N4 130.6(4) yes . . . Cu2 N6 C22 124.9(3) yes . . . Cu2 N6 C26 116.7(3) yes . . . C22 N6 C26 117.9(4) yes . . . Cu2 N7 C16 112.7(3) yes . . . Cu2 N7 C17 110.5(3) yes . . . Cu2 N7 C20 108.0(3) yes . . . C16 N7 C17 110.7(4) yes . . . C16 N7 C20 108.8(3) yes . . . C17 N7 C20 106.0(3) yes . . . Cu2 N8 N9 133.7(4) yes . . . N8 N9 N10 176.8(5) yes . . . Cu2 N10 N9 127.4(3) yes 2_556 . . S1 C1 C2 114.9(3) yes . . . C1 C2 C3 116.3(4) yes . . . N2 C3 C2 117.7(4) yes . . . N2 C4 C5 115.1(4) yes . . . C4 C5 C6 117.9(4) yes . . . S1 C6 C5 113.7(4) yes . . . N2 C7 C8 114.0(4) yes . . . C7 C8 C9 113.1(4) yes . . . N1 C9 C8 117.2(4) yes . . . N1 C9 C10 120.5(5) yes . . . C8 C9 C10 122.2(4) yes . . . C9 C10 C11 120.9(4) yes . . . C10 C11 C12 119.1(5) yes . . . C11 C12 C13 118.3(5) yes . . . N1 C13 C12 122.7(4) yes . . . S2 C14 C15 113.9(4) yes . . . C14 C15 C16 117.2(4) yes . . . N7 C16 C15 114.3(4) yes . . . N7 C17 C18 117.3(4) yes . . . C17 C18 C19 115.4(4) yes . . . S2 C19 C18 115.5(4) yes . . . N7 C20 C21 114.7(4) yes . . . C20 C21 C22 113.8(4) yes . . . N6 C22 C21 117.7(4) yes . . . N6 C22 C23 120.3(4) yes . . . C21 C22 C23 122.0(4) yes . . . C22 C23 C24 121.6(4) yes . . . C23 C24 C25 118.4(5) yes . . . C24 C25 C26 118.5(5) yes . . . N6 C26 C25 123.1(4) yes . . . F1 B1 F2 109.5(4) yes . . . F1 B1 F3 108.4(4) yes . . . F1 B1 F4 110.7(5) yes . . . F2 B1 F3 107.6(5) yes . . . F2 B1 F4 108.9(4) yes . . . F3 B1 F4 111.7(4) yes . . . F5 B2 F6 109.3(4) yes . . . F5 B2 F7 108.2(5) yes . . . F5 B2 F8 111.1(5) yes . . . F6 B2 F7 109.6(5) yes . . . F6 B2 F8 108.6(5) yes . . . F7 B2 F8 110.1(4) yes . . . S1 C1 H1 115.296 no . . . S1 C1 H2 115.584 no . . . C2 C1 H1 100.899 no . . . C2 C1 H2 101.153 no . . . H1 C1 H2 107.143 no . . . C1 C2 H3 108.308 no . . . C1 C2 H4 108.045 no . . . C3 C2 H3 107.493 no . . . C3 C2 H4 107.085 no . . . H3 C2 H4 109.485 no . . . N2 C3 H5 106.491 no . . . N2 C3 H6 106.409 no . . . C2 C3 H5 108.507 no . . . C2 C3 H6 108.049 no . . . H5 C3 H6 109.482 no . . . N2 C4 H7 107.338 no . . . N2 C4 H8 107.324 no . . . C5 C4 H7 109.279 no . . . C5 C4 H8 108.226 no . . . H7 C4 H8 109.486 no . . . C4 C5 H9 107.363 no . . . C4 C5 H10 108.185 no . . . C6 C5 H9 106.473 no . . . C6 C5 H10 107.229 no . . . H9 C5 H10 109.494 no . . . S1 C6 H11 117.105 no . . . S1 C6 H12 117.157 no . . . C5 C6 H11 99.476 no . . . C5 C6 H12 100.639 no . . . H11 C6 H12 106.193 no . . . N2 C7 H13 107.658 no . . . N2 C7 H14 107.568 no . . . C8 C7 H13 108.568 no . . . C8 C7 H14 109.497 no . . . H13 C7 H14 109.476 no . . . C7 C8 H15 109.662 no . . . C7 C8 H16 108.970 no . . . C9 C8 H15 107.689 no . . . C9 C8 H16 107.931 no . . . H15 C8 H16 109.478 no . . . C9 C10 H17 119.331 no . . . C11 C10 H17 119.743 no . . . C10 C11 H18 120.286 no . . . C12 C11 H18 120.610 no . . . C11 C12 H19 120.817 no . . . C13 C12 H19 120.868 no . . . N1 C13 H20 118.441 no . . . C12 C13 H20 118.888 no . . . S2 C14 H21 116.551 no . . . S2 C14 H22 116.675 no . . . C15 C14 H21 100.545 no . . . C15 C14 H22 100.248 no . . . H21 C14 H22 106.562 no . . . C14 C15 H23 108.006 no . . . C14 C15 H24 108.840 no . . . C16 C15 H23 106.230 no . . . C16 C15 H24 106.913 no . . . H23 C15 H24 109.476 no . . . N7 C16 H25 108.123 no . . . N7 C16 H26 108.627 no . . . C15 C16 H25 107.815 no . . . C15 C16 H26 108.445 no . . . H25 C16 H26 109.507 no . . . N7 C17 H27 107.456 no . . . N7 C17 H28 107.438 no . . . C18 C17 H27 107.384 no . . . C18 C17 H28 107.628 no . . . H27 C17 H28 109.505 no . . . C17 C18 H29 107.706 no . . . C17 C18 H30 107.210 no . . . C19 C18 H29 108.317 no . . . C19 C18 H30 108.643 no . . . H29 C18 H30 109.491 no . . . S2 C19 H31 115.060 no . . . S2 C19 H32 115.474 no . . . C18 C19 H31 100.659 no . . . C18 C19 H32 101.091 no . . . H31 C19 H32 107.118 no . . . N7 C20 H33 106.155 no . . . N7 C20 H34 106.723 no . . . C21 C20 H33 109.904 no . . . C21 C20 H34 109.825 no . . . H33 C20 H34 109.402 no . . . C20 C21 H35 110.235 no . . . C20 C21 H36 110.315 no . . . C22 C21 H35 106.477 no . . . C22 C21 H36 106.479 no . . . H35 C21 H36 109.368 no . . . C22 C23 H37 118.924 no . . . C24 C23 H37 119.426 no . . . C23 C24 H38 120.510 no . . . C25 C24 H38 121.048 no . . . C24 C25 H39 120.558 no . . . C26 C25 H39 120.907 no . . . N6 C26 H40 118.304 no . . . C25 C26 H40 118.644 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S1 Cu1 N2 C3 -62.26(18) no . . . . S1 Cu1 N2 C4 62.2(2) no . . . . S1 Cu1 N2 C7 -178.66(16) no . . . . N2 Cu1 S1 C1 52.54(10) no . . . . N2 Cu1 S1 C6 -55.57(10) no . . . . S1 Cu1 N5 N4 -46.1(4) no . . 2_656 2_656 N5 Cu1 S1 C1 -49.79(11) no 2_656 . . . N5 Cu1 S1 C6 -157.91(11) no 2_656 . . . S1 Cu1 N3 N4 32.4(4) no . . . . N3 Cu1 S1 C1 -151.10(12) no . . . . N3 Cu1 S1 C6 100.79(12) no . . . . N1 Cu1 N2 C3 121.2(2) no . . . . N1 Cu1 N2 C4 -114.4(2) no . . . . N1 Cu1 N2 C7 4.78(19) no . . . . N2 Cu1 N1 C9 27.2(3) no . . . . N2 Cu1 N1 C13 -158.8(2) no . . . . N1 Cu1 N5 N4 127.5(4) no . . 2_656 2_656 N5 Cu1 N1 C9 129.7(3) no 2_656 . . . N5 Cu1 N1 C13 -56.3(3) no 2_656 . . . N1 Cu1 N3 N4 -148.4(4) no . . . . N3 Cu1 N1 C9 -128.9(3) no . . . . N3 Cu1 N1 C13 45.1(3) no . . . . N2 Cu1 N5 N4 -135.3(4) no . . 2_656 2_656 N5 Cu1 N2 C3 29.2(3) no 2_656 . . . N5 Cu1 N2 C4 153.7(2) no 2_656 . . . N5 Cu1 N2 C7 -87.16(19) no 2_656 . . . N2 Cu1 N3 N4 111.7(5) no . . . . N3 Cu1 N2 C3 -141.1(4) no . . . . N3 Cu1 N2 C4 -16.6(5) no . . . . N3 Cu1 N2 C7 102.5(4) no . . . . N5 Cu1 N3 N4 -58.6(4) no 2_656 . . . N3 Cu1 N5 N4 40.7(4) no . . 2_656 2_656 S2 Cu2 N7 C16 -62.9(2) no . . . . S2 Cu2 N7 C17 61.54(18) no . . . . S2 Cu2 N7 C20 177.01(16) no . . . . N7 Cu2 S2 C14 57.01(10) no . . . . N7 Cu2 S2 C19 -50.80(10) no . . . . S2 Cu2 N8 N9 -36.4(4) no . . . . N8 Cu2 S2 C14 -97.36(12) no . . . . N8 Cu2 S2 C19 154.83(12) no . . . . S2 Cu2 N10 N9 50.7(4) no . . 2_546 2_546 N10 Cu2 S2 C14 160.68(11) no 2_546 . . . N10 Cu2 S2 C19 52.87(11) no 2_546 . . . N6 Cu2 N7 C16 111.0(2) no . . . . N6 Cu2 N7 C17 -124.57(19) no . . . . N6 Cu2 N7 C20 -9.11(19) no . . . . N7 Cu2 N6 C22 -25.3(3) no . . . . N7 Cu2 N6 C26 163.0(2) no . . . . N6 Cu2 N8 N9 146.6(5) no . . . . N8 Cu2 N6 C22 128.6(3) no . . . . N8 Cu2 N6 C26 -43.1(3) no . . . . N6 Cu2 N10 N9 -122.3(4) no . . 2_546 2_546 N10 Cu2 N6 C22 -129.4(3) no 2_546 . . . N10 Cu2 N6 C26 59.0(3) no 2_546 . . . N7 Cu2 N8 N9 -113.3(5) no . . . . N8 Cu2 N7 C16 13.2(5) no . . . . N8 Cu2 N7 C17 137.6(3) no . . . . N8 Cu2 N7 C20 -107.0(4) no . . . . N7 Cu2 N10 N9 140.1(4) no . . 2_546 2_546 N10 Cu2 N7 C16 -155.4(2) no 2_546 . . . N10 Cu2 N7 C17 -31.0(3) no 2_546 . . . N10 Cu2 N7 C20 84.50(19) no 2_546 . . . N8 Cu2 N10 N9 -34.7(4) no . . 2_546 2_546 N10 Cu2 N8 N9 55.3(5) no 2_546 . . . Cu1 S1 C1 C2 -56.0(3) no . . . . Cu1 S1 C6 C5 8.4(3) no . . . . C1 S1 C6 C5 -100.5(3) no . . . . C6 S1 C1 C2 50.1(4) no . . . . Cu2 S2 C14 C15 -9.7(3) no . . . . Cu2 S2 C19 C18 55.1(3) no . . . . C14 S2 C19 C18 -49.9(4) no . . . . C19 S2 C14 C15 99.9(4) no . . . . Cu1 N1 C9 C8 -9.6(5) no . . . . Cu1 N1 C9 C10 173.5(3) no . . . . Cu1 N1 C13 C12 -174.8(3) no . . . . C9 N1 C13 C12 -0.5(6) no . . . . C13 N1 C9 C8 176.5(3) no . . . . C13 N1 C9 C10 -0.4(6) no . . . . Cu1 N2 C3 C2 75.6(4) no . . . . Cu1 N2 C4 C5 -12.3(5) no . . . . Cu1 N2 C7 C8 -53.2(4) no . . . . C3 N2 C4 C5 111.8(4) no . . . . C4 N2 C3 C2 -50.5(4) no . . . . C3 N2 C7 C8 -171.9(3) no . . . . C7 N2 C3 C2 -166.5(3) no . . . . C4 N2 C7 C8 69.8(4) no . . . . C7 N2 C4 C5 -132.6(4) no . . . . Cu2 N6 C22 C21 12.3(5) no . . . . Cu2 N6 C22 C23 -169.0(2) no . . . . Cu2 N6 C26 C25 171.2(3) no . . . . C22 N6 C26 C25 -1.1(6) no . . . . C26 N6 C22 C21 -176.1(3) no . . . . C26 N6 C22 C23 2.6(5) no . . . . Cu2 N7 C16 C15 10.7(4) no . . . . Cu2 N7 C17 C18 -76.5(4) no . . . . Cu2 N7 C20 C21 56.9(4) no . . . . C16 N7 C17 C18 49.0(4) no . . . . C17 N7 C16 C15 -113.6(4) no . . . . C16 N7 C20 C21 -65.6(5) no . . . . C20 N7 C16 C15 130.3(4) no . . . . C17 N7 C20 C21 175.3(3) no . . . . C20 N7 C17 C18 166.8(3) no . . . . S1 C1 C2 C3 56.6(5) no . . . . C1 C2 C3 N2 -66.1(5) no . . . . N2 C4 C5 C6 -65.3(6) no . . . . C4 C5 C6 S1 62.0(6) no . . . . N2 C7 C8 C9 84.4(5) no . . . . C7 C8 C9 N1 -44.8(5) no . . . . C7 C8 C9 C10 132.0(4) no . . . . N1 C9 C10 C11 1.1(6) no . . . . C8 C9 C10 C11 -175.6(4) no . . . . C9 C10 C11 C12 -0.8(7) no . . . . C10 C11 C12 C13 -0.0(6) no . . . . C11 C12 C13 N1 0.7(6) no . . . . S2 C14 C15 C16 -62.9(5) no . . . . C14 C15 C16 N7 67.4(6) no . . . . N7 C17 C18 C19 67.2(5) no . . . . C17 C18 C19 S2 -56.4(5) no . . . . N7 C20 C21 C22 -82.6(5) no . . . . C20 C21 C22 N6 39.3(5) no . . . . C20 C21 C22 C23 -139.4(4) no . . . . N6 C22 C23 C24 -1.8(6) no . . . . C21 C22 C23 C24 176.8(4) no . . . . C22 C23 C24 C25 -0.5(6) no . . . . C23 C24 C25 C26 1.9(6) no . . . . C24 C25 C26 N6 -1.2(6) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu1 C2 3.578(5) no . . Cu1 C5 3.039(5) no . . Cu1 C8 3.198(4) no . . Cu2 C15 2.992(5) no . . Cu2 C21 3.242(4) no . . S1 N4 3.121(4) no . . S1 N4 3.521(4) no . 2_656 S1 C3 3.293(4) no . . S1 C4 3.353(4) no . . S2 N9 3.153(4) no . . S2 N9 3.587(4) no . 2_546 S2 C16 3.350(4) no . . S2 C17 3.290(4) no . . N1 C7 2.879(6) no . . N1 C11 2.768(7) no . . N2 C1 3.246(6) no . . N2 C6 3.213(6) no . . N2 C9 3.262(7) no . . N5 C1 3.358(7) no . 2_646 N5 C3 3.304(6) no . 2_646 N5 C13 3.276(7) no . 2_646 N4 C1 3.525(7) no . 2_646 N3 C13 2.934(6) no . . N6 C20 2.868(6) no . . N6 C24 2.781(7) no . . N7 C14 3.196(6) no . . N7 C19 3.241(6) no . . N7 C22 3.272(7) no . . N8 C26 2.911(7) no . . N10 C17 3.366(6) no . 2_556 N10 C19 3.453(7) no . 2_556 N10 C26 3.322(7) no . 2_556 C2 C4 2.975(6) no . . C2 C5 3.582(6) no . . C2 C6 3.202(6) no . . C3 C5 3.528(6) no . . C4 C8 3.012(7) no . . C9 C12 2.746(7) no . . C10 C13 2.703(6) no . . C14 C18 3.205(6) no . . C15 C17 3.523(6) no . . C15 C18 3.586(7) no . . C16 C18 2.966(6) no . . C16 C21 3.017(7) no . . C22 C25 2.747(7) no . . C23 C26 2.697(6) no . . S1 F7 3.538(4) no . 2_646 F1 C8 3.282(5) no . . F1 C14 3.094(6) no . 2_546 F1 C19 3.586(6) no . 2_556 F1 C25 3.136(5) no . . F1 C26 3.327(6) no . . F2 C4 3.458(5) no . . F2 C5 3.514(6) no . . F2 C7 3.292(5) no . 1_545 F2 C8 3.436(5) no . . F2 C25 3.262(6) no . . F3 C2 3.178(5) no . 3_666 F3 C3 3.196(6) no . 3_666 F3 C5 3.300(6) no . 3_656 F3 C8 3.475(5) no . . F4 F8 3.533(6) no . 4_454 F4 C2 3.502(6) no . 3_656 F4 C4 3.354(6) no . 3_656 F4 C5 3.516(7) no . 3_656 F4 C6 3.463(6) no . 3_656 F4 C14 3.372(7) no . 2_546 F4 C19 3.360(6) no . 2_546 F5 C12 3.587(7) no . . F5 C16 3.359(6) no . . F5 C21 3.376(6) no . . F6 C1 3.394(6) no . 2_646 F6 C6 3.243(6) no . 2_656 F6 C12 3.162(5) no . . F6 C13 3.366(6) no . . F6 C21 3.376(5) no . . F7 S1 3.538(4) no . 2_656 F7 C1 3.302(6) no . 2_656 F7 C6 3.379(6) no . 2_656 F7 C20 3.473(5) no . 1_565 F7 C21 3.436(5) no . 1_565 F8 F4 3.533(6) no . 4_555 F8 C14 3.076(7) no . 3_667 F8 C15 3.137(7) no . 3_667 F8 C16 3.560(6) no . 3_667 F8 C17 3.268(6) no . 3_657 F8 C18 3.277(6) no . 3_657 N1 C24 3.576(6) no . . N3 C23 3.426(7) no . . N3 C24 3.412(6) no . . N6 C11 3.575(6) no . 1_545 N8 C10 3.311(7) no . . N8 C11 3.452(6) no . . C1 F6 3.394(6) no . 2_656 C1 F7 3.302(6) no . 2_646 C2 F3 3.178(5) no . 3_666 C2 F4 3.502(6) no . 3_656 C3 F3 3.196(6) no . 3_666 C4 F2 3.458(5) no . . C4 F4 3.354(6) no . 3_656 C5 F2 3.514(6) no . . C5 F3 3.300(6) no . 3_656 C5 F4 3.516(7) no . 3_656 C6 F4 3.463(6) no . 3_656 C6 F6 3.243(6) no . 2_646 C6 F7 3.379(6) no . 2_646 C7 F2 3.292(5) no . 1_565 C8 F1 3.282(5) no . . C8 F2 3.436(5) no . . C8 F3 3.475(5) no . . C9 C24 3.575(6) no . . C10 N8 3.311(7) no . . C10 C25 3.486(6) no . 1_565 C11 N6 3.575(6) no . 1_565 C11 N8 3.452(6) no . . C11 C25 3.475(7) no . 1_565 C11 C26 3.322(6) no . 1_565 C12 F5 3.587(7) no . . C12 F6 3.162(5) no . . C12 C22 3.550(6) no . 1_565 C12 C23 3.430(6) no . 1_565 C12 C24 3.475(7) no . 1_565 C13 F6 3.366(6) no . . C13 C24 3.366(6) no . 1_565 C14 F1 3.094(6) no . 2_556 C14 F4 3.372(7) no . 2_556 C14 F8 3.076(7) no . 3_667 C15 F8 3.137(7) no . 3_667 C16 F5 3.359(6) no . . C16 F8 3.560(6) no . 3_667 C17 F8 3.268(6) no . 3_657 C18 F8 3.277(6) no . 3_657 C19 F1 3.586(6) no . 2_546 C19 F4 3.360(6) no . 2_556 C20 F7 3.473(5) no . 1_545 C21 F5 3.376(6) no . . C21 F6 3.376(5) no . . C21 F7 3.436(5) no . 1_545 C22 C12 3.550(6) no . 1_545 C23 N3 3.426(7) no . . C23 C12 3.430(6) no . 1_545 C24 N1 3.576(6) no . . C24 N3 3.412(6) no . . C24 C9 3.575(6) no . . C24 C12 3.475(7) no . 1_545 C24 C13 3.366(6) no . 1_545 C25 F1 3.136(5) no . . C25 F2 3.262(6) no . . C25 C10 3.486(6) no . 1_545 C25 C11 3.475(7) no . 1_545 C26 F1 3.327(6) no . . C26 C11 3.322(6) no . 1_545 Cu1 H1 3.4409 no . . Cu1 H6 2.8866 no . . Cu1 H7 3.5403 no . . Cu1 H9 2.6337 no . . Cu1 H13 3.0607 no . . Cu1 H16 3.1635 no . . Cu1 H20 2.9187 no . . Cu2 H23 2.5595 no . . Cu2 H26 3.5572 no . . Cu2 H27 2.9105 no . . Cu2 H32 3.4859 no . . Cu2 H34 3.0137 no . . Cu2 H35 3.2755 no . . Cu2 H40 2.9006 no . . S1 H4 2.9852 no . . S1 H6 3.4957 no . . S1 H9 2.9011 no . . S1 H20 3.3181 no . 2_646 S2 H23 2.9205 no . . S2 H25 3.5790 no . . S2 H27 3.4743 no . . S2 H30 3.0035 no . . S2 H40 3.2379 no . 2_556 N1 H13 2.7722 no . . N1 H15 3.1993 no . . N1 H16 2.7489 no . . N1 H17 3.2058 no . . N1 H19 3.2346 no . . N2 H1 3.5769 no . . N2 H3 3.3629 no . . N2 H4 2.7244 no . . N2 H9 2.6877 no . . N2 H10 3.3514 no . . N2 H11 3.4869 no . . N2 H15 3.3000 no . . N2 H16 2.5595 no . . N5 H1 2.8449 no . 2_646 N5 H6 2.5960 no . 2_646 N5 H9 3.4647 no . 2_656 N5 H12 3.3283 no . 2_656 N5 H13 3.5475 no . 2_646 N5 H20 2.9119 no . 2_646 N4 H1 2.8638 no . 2_646 N4 H6 3.4731 no . 2_646 N4 H12 3.4203 no . 2_656 N4 H20 3.2755 no . . N4 H20 3.3885 no . 2_646 N3 H1 3.2727 no . 2_646 N3 H9 3.2613 no . . N3 H20 2.5866 no . . N6 H34 2.7670 no . . N6 H35 2.7834 no . . N6 H36 3.1870 no . . N6 H37 3.2082 no . . N6 H39 3.2368 no . . N7 H22 3.4825 no . . N7 H23 2.6296 no . . N7 H24 3.3162 no . . N7 H29 3.3731 no . . N7 H30 2.7274 no . . N7 H32 3.5880 no . . N7 H35 2.6056 no . . N7 H36 3.3253 no . . N8 H23 3.1471 no . . N8 H32 3.5615 no . 2_556 N8 H40 2.5763 no . . N9 H21 3.1321 no . 2_546 N9 H27 3.5617 no . 2_556 N9 H32 3.0965 no . 2_556 N9 H40 3.2480 no . . N9 H40 3.3565 no . 2_556 N10 H21 2.9438 no . 2_546 N10 H23 3.4731 no . 2_546 N10 H27 2.6676 no . 2_556 N10 H32 2.9819 no . 2_556 N10 H34 3.4764 no . 2_556 N10 H40 2.9424 no . 2_556 C1 H5 3.3938 no . . C1 H6 2.7357 no . . C1 H8 3.5623 no . . C1 H11 2.8623 no . . C2 H8 2.5713 no . . C2 H11 2.9522 no . . C3 H1 2.7379 no . . C3 H2 3.3249 no . . C3 H7 3.1257 no . . C3 H8 2.3786 no . . C3 H13 2.4792 no . . C3 H14 2.5966 no . . C4 H4 2.5922 no . . C4 H5 2.7094 no . . C4 H6 3.2809 no . . C4 H11 2.6909 no . . C4 H12 3.3170 no . . C4 H13 3.2415 no . . C4 H14 2.4975 no . . C4 H16 2.6065 no . . C5 H4 3.1150 no . . C5 H16 3.1919 no . . C6 H2 3.1273 no . . C6 H4 2.7878 no . . C6 H7 3.3979 no . . C6 H8 2.7576 no . . C7 H5 2.4175 no . . C7 H6 2.6311 no . . C7 H7 2.2986 no . . C7 H8 2.9399 no . . C8 H7 2.5743 no . . C8 H9 3.5035 no . . C8 H17 2.6748 no . . C9 H13 2.5358 no . . C9 H14 3.2902 no . . C9 H18 3.2258 no . . C9 H20 3.1645 no . . C10 H13 3.5680 no . . C10 H15 2.5444 no . . C10 H16 3.0440 no . . C10 H19 3.2142 no . . C11 H20 3.2116 no . . C12 H17 3.2128 no . . C13 H18 3.2190 no . . C14 H25 2.7193 no . . C14 H26 3.3815 no . . C14 H30 2.8060 no . . C14 H31 3.1094 no . . C15 H30 3.1292 no . . C15 H35 3.1922 no . . C16 H21 3.3023 no . . C16 H22 2.6837 no . . C16 H27 3.2909 no . . C16 H28 2.7328 no . . C16 H30 2.5790 no . . C16 H33 2.5427 no . . C16 H34 3.2586 no . . C16 H35 2.6191 no . . C17 H25 2.3934 no . . C17 H26 3.1355 no . . C17 H31 3.3197 no . . C17 H32 2.7366 no . . C17 H33 2.5471 no . . C17 H34 2.4775 no . . C18 H22 2.9570 no . . C18 H25 2.5454 no . . C19 H22 2.8474 no . . C19 H25 3.5168 no . . C19 H27 2.7135 no . . C19 H28 3.3804 no . . C20 H23 3.5437 no . . C20 H25 2.9937 no . . C20 H26 2.3560 no . . C20 H27 2.6418 no . . C20 H28 2.4340 no . . C21 H23 3.4383 no . . C21 H26 2.5931 no . . C21 H37 2.6644 no . . C22 H33 3.3096 no . . C22 H34 2.5825 no . . C22 H38 3.2313 no . . C22 H40 3.1676 no . . C23 H35 2.9726 no . . C23 H36 2.5320 no . . C23 H39 3.2085 no . . C24 H40 3.2152 no . . C25 H37 3.2087 no . . C26 H38 3.2246 no . . H1 H3 2.1926 no . . H1 H4 2.7543 no . . H1 H5 3.5422 no . . H1 H6 2.5412 no . . H2 H3 2.2193 no . . H2 H4 2.2414 no . . H2 H6 3.5525 no . . H2 H11 2.9052 no . . H3 H5 2.2568 no . . H3 H6 2.3383 no . . H3 H8 3.2925 no . . H4 H5 2.3327 no . . H4 H6 2.7945 no . . H4 H7 3.4561 no . . H4 H8 1.9748 no . . H4 H11 2.3084 no . . H5 H7 3.1581 no . . H5 H8 2.4235 no . . H5 H13 2.5184 no . . H5 H14 2.2539 no . . H6 H8 3.3202 no . . H6 H13 2.3534 no . . H6 H14 3.0101 no . . H7 H9 2.3480 no . . H7 H10 2.2836 no . . H7 H11 3.5082 no . . H7 H13 3.2504 no . . H7 H14 2.2088 no . . H7 H15 3.0488 no . . H7 H16 2.0787 no . . H8 H9 2.8002 no . . H8 H10 2.3514 no . . H8 H11 2.5039 no . . H8 H12 3.5387 no . . H8 H14 2.7853 no . . H8 H16 3.4849 no . . H9 H11 2.7137 no . . H9 H12 2.2318 no . . H9 H16 2.7712 no . . H10 H11 2.1720 no . . H10 H12 2.1343 no . . H12 H20 3.3191 no . 2_646 H13 H15 2.4703 no . . H13 H16 2.7850 no . . H14 H15 2.2235 no . . H14 H16 2.4752 no . . H15 H17 2.3583 no . . H16 H17 3.1851 no . . H17 H18 2.2879 no . . H18 H19 2.3417 no . . H19 H20 2.2982 no . . H21 H23 2.2690 no . . H21 H24 2.1724 no . . H21 H25 3.5040 no . . H21 H40 3.3430 no . 2_556 H22 H23 2.7450 no . . H22 H24 2.2171 no . . H22 H25 2.4696 no . . H22 H26 3.4909 no . . H22 H30 2.3298 no . . H22 H31 2.8751 no . . H23 H25 2.7722 no . . H23 H26 2.3164 no . . H23 H35 2.7635 no . . H24 H25 2.3272 no . . H24 H26 2.2202 no . . H24 H35 3.5569 no . . H25 H27 3.3353 no . . H25 H28 2.4700 no . . H25 H29 3.2752 no . . H25 H30 1.9362 no . . H25 H33 2.8561 no . . H25 H35 3.4948 no . . H26 H28 3.1832 no . . H26 H30 3.4305 no . . H26 H33 2.2963 no . . H26 H34 3.3034 no . . H26 H35 2.0736 no . . H26 H36 3.1235 no . . H27 H29 2.3438 no . . H27 H30 2.7989 no . . H27 H31 3.5354 no . . H27 H32 2.5250 no . . H27 H33 2.9659 no . . H27 H34 2.3593 no . . H28 H29 2.2545 no . . H28 H30 2.3400 no . . H28 H32 3.5281 no . . H28 H33 2.2143 no . . H28 H34 2.5502 no . . H29 H31 2.2140 no . . H29 H32 2.1837 no . . H30 H31 2.2327 no . . H30 H32 2.7563 no . . H33 H35 2.4859 no . . H33 H36 2.2575 no . . H34 H35 2.8139 no . . H34 H36 2.4830 no . . H35 H37 3.0827 no . . H36 H37 2.3496 no . . H37 H38 2.2824 no . . H38 H39 2.3518 no . . H39 H40 2.2902 no . . S1 H37 3.1842 no . 2_656 S2 H17 3.2273 no . 2_546 F1 H15 2.8110 no . . F1 H16 2.8933 no . . F1 H17 3.5769 no . . F1 H21 2.7060 no . 2_546 F1 H22 2.9139 no . 2_546 F1 H31 3.5675 no . 2_556 F1 H32 2.7599 no . 2_556 F1 H39 2.5603 no . . F1 H40 2.9075 no . . F2 H7 2.6616 no . . F2 H8 3.1139 no . 3_656 F2 H9 3.3056 no . . F2 H10 3.2018 no . . F2 H13 2.5939 no . 1_545 F2 H14 3.1411 no . 1_545 F2 H15 3.5029 no . . F2 H16 2.5890 no . . F2 H39 2.3893 no . . F3 H3 2.4531 no . 3_666 F3 H4 3.5170 no . 3_666 F3 H5 2.6220 no . 3_666 F3 H6 3.3451 no . 3_666 F3 H7 3.0688 no . . F3 H8 3.3835 no . 3_656 F3 H10 2.5243 no . 3_656 F3 H11 3.0235 no . 3_656 F3 H12 3.5991 no . 3_656 F3 H14 3.5279 no . . F3 H15 3.0240 no . . F3 H16 3.1454 no . . F3 H29 3.4041 no . 2_556 F3 H31 3.5979 no . 2_556 F4 H4 2.5385 no . 3_656 F4 H8 2.5157 no . 3_656 F4 H10 3.3090 no . 3_656 F4 H11 2.5763 no . 3_656 F4 H14 3.5459 no . 1_545 F4 H22 2.6962 no . 2_546 F4 H30 3.3750 no . 2_546 F4 H31 2.5827 no . 2_546 F5 H19 2.7595 no . . F5 H23 3.5300 no . . F5 H24 3.2499 no . . F5 H24 3.2029 no . 3_667 F5 H25 3.2063 no . 3_667 F5 H26 2.4797 no . . F5 H26 3.5240 no . 3_667 F5 H28 3.1102 no . 3_657 F5 H33 3.5038 no . 1_565 F5 H34 3.1244 no . 1_565 F5 H35 2.5590 no . . F5 H36 3.4354 no . . F6 H1 2.7304 no . 2_646 F6 H2 3.1599 no . 2_646 F6 H3 3.4025 no . 2_646 F6 H11 3.1332 no . 2_656 F6 H12 2.7097 no . 2_656 F6 H19 2.5984 no . . F6 H20 2.9678 no . . F6 H35 2.9027 no . . F6 H36 2.9831 no . . F6 H37 3.4814 no . . F7 H2 2.5559 no . 2_656 F7 H11 2.9698 no . 2_656 F7 H12 3.4981 no . 2_656 F7 H19 2.7805 no . . F7 H22 3.4839 no . 3_667 F7 H25 2.7882 no . 3_667 F7 H30 3.0367 no . 3_667 F7 H33 3.2344 no . 1_565 F7 H34 3.2469 no . 1_565 F7 H36 2.7366 no . 1_565 F8 H3 3.4612 no . 2_646 F8 H11 3.1261 no . 2_656 F8 H21 3.1993 no . 3_667 F8 H22 2.3106 no . 3_667 F8 H24 2.6189 no . 3_667 F8 H25 3.0336 no . 3_667 F8 H27 3.1312 no . 3_657 F8 H28 2.8788 no . 3_657 F8 H29 2.5022 no . 3_657 F8 H30 3.5029 no . 3_667 N1 H38 3.5837 no . . N1 H38 3.5579 no . 1_565 N5 H38 2.9023 no . 2_656 N4 H37 3.4496 no . . N4 H38 3.5857 no . 2_656 N3 H37 2.9435 no . . N3 H38 2.9264 no . . N6 H18 3.4031 no . 1_545 N8 H17 2.7681 no . . N8 H18 3.0576 no . . N9 H17 3.2223 no . . N10 H18 2.9567 no . 2_546 C1 H12 3.5793 no . 1_565 C1 H36 3.3066 no . 2_656 C1 H37 2.9694 no . 2_656 C2 H10 3.5300 no . 1_565 C2 H12 3.4850 no . 1_565 C2 H29 3.1784 no . 4_554 C2 H30 3.5475 no . 4_554 C2 H31 3.5694 no . 4_554 C3 H10 2.8287 no . 1_565 C3 H12 3.4674 no . 1_565 C4 H14 3.5816 no . 3_666 C5 H5 3.5761 no . 1_545 C5 H6 2.8842 no . 1_545 C6 H6 3.3582 no . 1_545 C8 H31 3.4197 no . 2_556 C9 H39 3.3899 no . 1_565 C10 H39 3.4383 no . 1_565 C11 H23 3.2234 no . . C11 H35 3.4995 no . . C11 H40 3.5407 no . 1_565 C12 H34 3.5364 no . 1_565 C12 H35 3.2614 no . . C13 H37 3.5567 no . . C13 H38 3.4272 no . 1_565 C14 H27 3.2102 no . 1_565 C15 H18 3.3832 no . . C15 H27 2.9271 no . 1_565 C16 H33 3.1929 no . 3_657 C17 H21 3.4489 no . 1_545 C17 H24 2.8999 no . 1_545 C18 H2 3.4729 no . 4_455 C18 H3 3.2354 no . 4_455 C18 H4 3.5066 no . 4_455 C19 H15 3.0561 no . 2_546 C19 H17 3.0962 no . 2_546 C20 H25 3.5961 no . 3_657 C21 H2 3.5138 no . 2_646 C22 H19 3.2932 no . 1_545 C23 H19 3.3474 no . 1_545 C24 H9 3.4824 no . . C24 H16 3.4230 no . . C24 H20 3.5825 no . 1_545 C25 H13 3.4432 no . 1_545 C25 H16 3.1587 no . . C26 H17 3.5318 no . . C26 H18 3.3470 no . 1_545 B1 H7 3.4142 no . . B1 H8 3.1518 no . 3_656 B1 H10 3.3081 no . 3_656 B1 H11 3.3238 no . 3_656 B1 H15 3.2990 no . . B1 H16 3.0435 no . . B1 H22 3.2877 no . 2_546 B1 H39 2.9571 no . . B2 H11 3.2485 no . 2_656 B2 H12 3.4768 no . 2_656 B2 H19 2.8526 no . . B2 H22 3.3738 no . 3_667 B2 H24 3.3694 no . 3_667 B2 H25 3.1652 no . 3_667 B2 H28 3.4500 no . 3_657 B2 H29 3.5157 no . 3_657 B2 H35 3.2759 no . . H1 F6 2.7304 no . 2_656 H1 H12 2.7502 no . 1_565 H1 H36 3.3239 no . 2_656 H1 H37 2.7242 no . 2_656 H2 F6 3.1599 no . 2_656 H2 F7 2.5559 no . 2_646 H2 C18 3.4729 no . 4_554 H2 C21 3.5138 no . 2_656 H2 H29 3.0747 no . 4_554 H2 H30 2.9651 no . 4_554 H2 H36 2.5564 no . 2_656 H2 H37 2.8904 no . 2_656 H3 F3 2.4531 no . 3_666 H3 F6 3.4025 no . 2_656 H3 F8 3.4612 no . 2_656 H3 C18 3.2354 no . 4_554 H3 H10 3.1618 no . 1_565 H3 H11 3.4875 no . 1_565 H3 H12 3.0692 no . 1_565 H3 H29 2.4939 no . 4_554 H3 H30 3.2592 no . 4_554 H3 H31 3.2170 no . 4_554 H4 F3 3.5170 no . 3_666 H4 F4 2.5385 no . 3_656 H4 C18 3.5066 no . 4_554 H4 H29 3.1530 no . 4_554 H4 H30 3.1798 no . 4_554 H4 H31 3.0119 no . 4_554 H5 F3 2.6220 no . 3_666 H5 C5 3.5761 no . 1_565 H5 H7 3.1832 no . 3_666 H5 H10 2.6510 no . 1_565 H5 H14 2.8499 no . 3_666 H6 F3 3.3451 no . 3_666 H6 C5 2.8842 no . 1_565 H6 C6 3.3582 no . 1_565 H6 H9 2.8390 no . 1_565 H6 H10 2.2316 no . 1_565 H6 H12 2.7301 no . 1_565 H7 F2 2.6616 no . . H7 F3 3.0688 no . . H7 B1 3.4142 no . . H7 H5 3.1832 no . 3_666 H7 H14 3.5206 no . 3_666 H8 F2 3.1139 no . 3_656 H8 F3 3.3835 no . 3_656 H8 F4 2.5157 no . 3_656 H8 B1 3.1518 no . 3_656 H8 H14 2.8945 no . 3_666 H9 F2 3.3056 no . . H9 C24 3.4824 no . . H9 H6 2.8390 no . 1_545 H9 H38 2.7123 no . . H10 F2 3.2018 no . . H10 F3 2.5243 no . 3_656 H10 F4 3.3090 no . 3_656 H10 C2 3.5300 no . 1_545 H10 C3 2.8287 no . 1_545 H10 B1 3.3081 no . 3_656 H10 H3 3.1618 no . 1_545 H10 H5 2.6510 no . 1_545 H10 H6 2.2316 no . 1_545 H10 H13 3.4922 no . 1_545 H11 F3 3.0235 no . 3_656 H11 F4 2.5763 no . 3_656 H11 F6 3.1332 no . 2_646 H11 F7 2.9698 no . 2_646 H11 F8 3.1261 no . 2_646 H11 B1 3.3238 no . 3_656 H11 B2 3.2485 no . 2_646 H11 H3 3.4875 no . 1_545 H12 F3 3.5991 no . 3_656 H12 F6 2.7097 no . 2_646 H12 F7 3.4981 no . 2_646 H12 C1 3.5793 no . 1_545 H12 C2 3.4850 no . 1_545 H12 C3 3.4674 no . 1_545 H12 B2 3.4768 no . 2_646 H12 H1 2.7502 no . 1_545 H12 H3 3.0692 no . 1_545 H12 H6 2.7301 no . 1_545 H13 F2 2.5939 no . 1_565 H13 C25 3.4432 no . 1_565 H13 H10 3.4922 no . 1_565 H13 H38 3.4635 no . 1_565 H13 H39 2.7506 no . 1_565 H14 F2 3.1411 no . 1_565 H14 F3 3.5279 no . . H14 F4 3.5459 no . 1_565 H14 C4 3.5816 no . 3_666 H14 H5 2.8499 no . 3_666 H14 H7 3.5206 no . 3_666 H14 H8 2.8945 no . 3_666 H14 H14 3.2201 no . 3_666 H15 F1 2.8110 no . . H15 F2 3.5029 no . . H15 F3 3.0240 no . . H15 C19 3.0561 no . 2_556 H15 B1 3.2990 no . . H15 H31 2.4749 no . 2_556 H15 H32 2.8352 no . 2_556 H16 F1 2.8933 no . . H16 F2 2.5890 no . . H16 F3 3.1454 no . . H16 C24 3.4230 no . . H16 C25 3.1587 no . . H16 B1 3.0435 no . . H16 H38 3.3359 no . . H16 H39 2.8838 no . . H17 S2 3.2273 no . 2_556 H17 F1 3.5769 no . . H17 N8 2.7681 no . . H17 N9 3.2223 no . . H17 C19 3.0962 no . 2_556 H17 C26 3.5318 no . . H17 H31 3.1592 no . 2_556 H17 H32 2.7405 no . 2_556 H17 H40 3.5999 no . . H18 N6 3.4031 no . 1_565 H18 N8 3.0576 no . . H18 N10 2.9567 no . 2_556 H18 C15 3.3832 no . . H18 C26 3.3470 no . 1_565 H18 H23 2.4683 no . . H18 H24 3.5795 no . . H18 H34 3.2931 no . 1_565 H18 H35 3.4384 no . . H18 H40 3.4444 no . 1_565 H19 F5 2.7595 no . . H19 F6 2.5984 no . . H19 F7 2.7805 no . . H19 C22 3.2932 no . 1_565 H19 C23 3.3474 no . 1_565 H19 B2 2.8526 no . . H19 H34 2.8832 no . 1_565 H19 H35 3.0242 no . . H19 H36 3.5772 no . 1_565 H20 F6 2.9678 no . . H20 C24 3.5825 no . 1_565 H20 H38 3.5078 no . 1_565 H21 F1 2.7060 no . 2_556 H21 F8 3.1993 no . 3_667 H21 C17 3.4489 no . 1_565 H21 H27 2.5758 no . 1_565 H21 H29 3.4825 no . 1_565 H21 H32 2.9194 no . 1_565 H22 F1 2.9139 no . 2_556 H22 F4 2.6962 no . 2_556 H22 F7 3.4839 no . 3_667 H22 F8 2.3106 no . 3_667 H22 B1 3.2877 no . 2_556 H22 B2 3.3738 no . 3_667 H22 H27 3.3509 no . 1_565 H23 F5 3.5300 no . . H23 C11 3.2234 no . . H23 H18 2.4683 no . . H23 H27 3.1419 no . 1_565 H23 H34 3.5393 no . 1_565 H24 F5 3.2499 no . . H24 F5 3.2029 no . 3_667 H24 F8 2.6189 no . 3_667 H24 C17 2.8999 no . 1_565 H24 B2 3.3694 no . 3_667 H24 H18 3.5795 no . . H24 H27 2.1955 no . 1_565 H24 H28 2.7792 no . 1_565 H24 H34 3.0576 no . 1_565 H25 F5 3.2063 no . 3_667 H25 F7 2.7882 no . 3_667 H25 F8 3.0336 no . 3_667 H25 C20 3.5961 no . 3_657 H25 B2 3.1652 no . 3_667 H25 H33 2.7165 no . 3_657 H26 F5 2.4797 no . . H26 F5 3.5240 no . 3_667 H26 H28 3.1336 no . 3_657 H26 H33 2.8977 no . 3_657 H27 F8 3.1312 no . 3_657 H27 C14 3.2102 no . 1_545 H27 C15 2.9271 no . 1_545 H27 H21 2.5758 no . 1_545 H27 H22 3.3509 no . 1_545 H27 H23 3.1419 no . 1_545 H27 H24 2.1955 no . 1_545 H28 F5 3.1102 no . 3_657 H28 F8 2.8788 no . 3_657 H28 B2 3.4500 no . 3_657 H28 H24 2.7792 no . 1_545 H28 H26 3.1336 no . 3_657 H28 H33 3.0174 no . 3_657 H28 H36 3.5161 no . 3_657 H29 F3 3.4041 no . 2_546 H29 F8 2.5022 no . 3_657 H29 C2 3.1784 no . 4_455 H29 B2 3.5157 no . 3_657 H29 H2 3.0747 no . 4_455 H29 H3 2.4939 no . 4_455 H29 H4 3.1530 no . 4_455 H29 H21 3.4825 no . 1_545 H30 F4 3.3750 no . 2_556 H30 F7 3.0367 no . 3_667 H30 F8 3.5029 no . 3_667 H30 C2 3.5475 no . 4_455 H30 H2 2.9651 no . 4_455 H30 H3 3.2592 no . 4_455 H30 H4 3.1798 no . 4_455 H31 F1 3.5675 no . 2_546 H31 F3 3.5979 no . 2_546 H31 F4 2.5827 no . 2_556 H31 C2 3.5694 no . 4_455 H31 C8 3.4197 no . 2_546 H31 H3 3.2170 no . 4_455 H31 H4 3.0119 no . 4_455 H31 H15 2.4749 no . 2_546 H31 H17 3.1592 no . 2_546 H32 F1 2.7599 no . 2_546 H32 H15 2.8352 no . 2_546 H32 H17 2.7405 no . 2_546 H32 H21 2.9194 no . 1_545 H33 F5 3.5038 no . 1_545 H33 F7 3.2344 no . 1_545 H33 C16 3.1929 no . 3_657 H33 H25 2.7165 no . 3_657 H33 H26 2.8977 no . 3_657 H33 H28 3.0174 no . 3_657 H33 H33 2.7793 no . 3_657 H34 F5 3.1244 no . 1_545 H34 F7 3.2469 no . 1_545 H34 C12 3.5364 no . 1_545 H34 H18 3.2931 no . 1_545 H34 H19 2.8832 no . 1_545 H34 H23 3.5393 no . 1_545 H34 H24 3.0576 no . 1_545 H35 F5 2.5590 no . . H35 F6 2.9027 no . . H35 C11 3.4995 no . . H35 C12 3.2614 no . . H35 B2 3.2759 no . . H35 H18 3.4384 no . . H35 H19 3.0242 no . . H36 F5 3.4354 no . . H36 F6 2.9831 no . . H36 F7 2.7366 no . 1_545 H36 C1 3.3066 no . 2_646 H36 H1 3.3239 no . 2_646 H36 H2 2.5564 no . 2_646 H36 H19 3.5772 no . 1_545 H36 H28 3.5161 no . 3_657 H37 S1 3.1842 no . 2_646 H37 F6 3.4814 no . . H37 N4 3.4496 no . . H37 N3 2.9435 no . . H37 C1 2.9694 no . 2_646 H37 C13 3.5567 no . . H37 H1 2.7242 no . 2_646 H37 H2 2.8904 no . 2_646 H38 N1 3.5579 no . 1_545 H38 N1 3.5837 no . . H38 N5 2.9023 no . 2_646 H38 N4 3.5857 no . 2_646 H38 N3 2.9264 no . . H38 C13 3.4272 no . 1_545 H38 H9 2.7123 no . . H38 H13 3.4635 no . 1_545 H38 H16 3.3359 no . . H38 H20 3.5078 no . 1_545 H39 F1 2.5603 no . . H39 F2 2.3893 no . . H39 C9 3.3899 no . 1_545 H39 C10 3.4383 no . 1_545 H39 B1 2.9571 no . . H39 H13 2.7506 no . 1_545 H39 H16 2.8838 no . . H40 F1 2.9075 no . . H40 C11 3.5407 no . 1_545 H40 H17 3.5999 no . . H40 H18 3.4444 no . 1_545 _database_code_depnum_ccdc_archive 'CCDC 959054' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_2^N2S-NO2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C14 H22 Cu F3 N3 O6 S2' _chemical_formula_moiety 'C14 H22 Cu F3 N3 O6 S2' _chemical_formula_weight 513.01 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 7.6907(4) _cell_length_b 8.7410(5) _cell_length_c 15.2512(7) _cell_angle_alpha 84.0880(13) _cell_angle_beta 78.2350(13) _cell_angle_gamma 74.6620(13) _cell_volume 966.65(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 8197 _cell_measurement_theta_min 3.21 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 103 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour green _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.762 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 526.00 _exptl_absorpt_coefficient_mu 1.412 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.443 _exptl_absorpt_correction_T_max 0.868 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 103 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 9398 _diffrn_reflns_av_R_equivalents 0.0373 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4363 _reflns_number_gt 3822 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0377 _refine_ls_wR_factor_ref 0.1430 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4363 _refine_ls_number_parameters 262 _refine_ls_goodness_of_fit_ref 1.188 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0834P)^2^+0.5875P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.840 _refine_diff_density_min -0.760 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.32515(4) 0.34637(4) 0.79116(2) 0.01126(14) Uani 1.0 2 d . . . S1 S 0.21504(10) 0.15325(9) 0.74069(5) 0.01648(18) Uani 1.0 2 d . . . S2 S 0.13328(10) 0.70306(8) 0.67681(4) 0.01417(18) Uani 1.0 2 d . . . F1 F -0.0158(4) 0.8635(3) 0.54426(13) 0.0316(5) Uani 1.0 2 d . . . F2 F 0.0631(3) 0.6102(3) 0.53259(12) 0.0276(5) Uani 1.0 2 d . . . F3 F -0.1784(3) 0.7171(3) 0.62636(14) 0.0295(5) Uani 1.0 2 d . . . O1 O 0.1006(3) 0.3718(3) 0.88826(14) 0.0199(5) Uani 1.0 2 d . . . O2 O 0.2663(4) 0.1614(3) 0.93927(15) 0.0286(6) Uani 1.0 2 d . . . O3 O 0.1313(3) 0.5435(3) 0.71462(14) 0.0191(5) Uani 1.0 2 d . . . O4 O 0.3084(3) 0.7177(3) 0.62595(15) 0.0231(5) Uani 1.0 2 d . . . O5 O 0.0348(3) 0.8294(3) 0.73530(14) 0.0230(5) Uani 1.0 2 d . . . O6 O 0.1394(6) -0.0148(5) 1.1050(3) 0.0606(10) Uani 1.0 2 d . . . N1 N 0.4006(4) 0.5109(3) 0.85045(15) 0.0126(5) Uani 1.0 2 d . . . N2 N 0.5601(4) 0.2864(3) 0.69378(15) 0.0135(5) Uani 1.0 2 d . . . N3 N 0.1162(5) 0.2627(4) 0.95052(17) 0.0261(6) Uani 1.0 2 d . . . C1 C 0.2307(5) 0.2017(4) 0.62119(19) 0.0209(7) Uani 1.0 2 d . . . C2 C 0.4211(5) 0.2049(4) 0.5702(2) 0.0220(7) Uani 1.0 2 d . . . C3 C 0.5136(5) 0.3184(4) 0.60112(18) 0.0173(6) Uani 1.0 2 d . . . C4 C 0.6698(4) 0.1165(4) 0.7043(2) 0.0193(6) Uani 1.0 2 d . . . C5 C 0.5717(5) 0.0085(4) 0.7684(2) 0.0215(7) Uani 1.0 2 d . . . C6 C 0.4042(5) -0.0247(4) 0.7444(3) 0.0229(7) Uani 1.0 2 d . . . C7 C 0.6799(4) 0.3930(4) 0.69810(19) 0.0166(6) Uani 1.0 2 d . . . C8 C 0.7233(4) 0.3963(4) 0.7916(2) 0.0170(6) Uani 1.0 2 d . . . C9 C 0.5763(4) 0.5112(4) 0.84945(18) 0.0150(6) Uani 1.0 2 d . . . C10 C 0.6194(5) 0.6165(4) 0.8988(2) 0.0192(6) Uani 1.0 2 d . . . C11 C 0.4813(5) 0.7254(4) 0.9491(2) 0.0216(7) Uani 1.0 2 d . . . C12 C 0.2998(5) 0.7284(4) 0.94820(19) 0.0199(6) Uani 1.0 2 d . . . C13 C 0.2649(4) 0.6192(4) 0.89907(18) 0.0164(6) Uani 1.0 2 d . . . C14 C -0.0069(5) 0.7246(4) 0.59078(19) 0.0190(6) Uani 1.0 2 d . . . H1A H 0.1873 0.1230 0.5948 0.0251 Uiso 1.0 2 calc R . . H1B H 0.1466 0.3071 0.6125 0.0251 Uiso 1.0 2 calc R . . H2A H 0.4133 0.2325 0.5063 0.0264 Uiso 1.0 2 calc R . . H2B H 0.5014 0.0962 0.5737 0.0264 Uiso 1.0 2 calc R . . H3A H 0.6284 0.3181 0.5577 0.0207 Uiso 1.0 2 calc R . . H3B H 0.4325 0.4269 0.5981 0.0207 Uiso 1.0 2 calc R . . H4A H 0.7833 0.1171 0.7252 0.0232 Uiso 1.0 2 calc R . . H4B H 0.7068 0.0707 0.6445 0.0232 Uiso 1.0 2 calc R . . H5A H 0.6614 -0.0946 0.7752 0.0257 Uiso 1.0 2 calc R . . H5B H 0.5345 0.0555 0.8278 0.0257 Uiso 1.0 2 calc R . . H6A H 0.3614 -0.1037 0.7890 0.0274 Uiso 1.0 2 calc R . . H6B H 0.4390 -0.0718 0.6850 0.0274 Uiso 1.0 2 calc R . . H7A H 0.6192 0.5022 0.6786 0.0199 Uiso 1.0 2 calc R . . H7B H 0.7965 0.3583 0.6554 0.0199 Uiso 1.0 2 calc R . . H8A H 0.7380 0.2886 0.8212 0.0204 Uiso 1.0 2 calc R . . H8B H 0.8410 0.4260 0.7853 0.0204 Uiso 1.0 2 calc R . . H10 H 0.7441 0.6136 0.8980 0.0230 Uiso 1.0 2 calc R . . H11 H 0.5096 0.7970 0.9836 0.0259 Uiso 1.0 2 calc R . . H12 H 0.2019 0.8041 0.9808 0.0239 Uiso 1.0 2 calc R . . H13 H 0.1411 0.6199 0.8993 0.0196 Uiso 1.0 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0103(2) 0.0133(2) 0.01117(19) -0.00451(14) -0.00118(14) -0.00229(13) S1 0.0167(4) 0.0174(4) 0.0178(4) -0.0076(3) -0.0032(3) -0.0030(3) S2 0.0150(4) 0.0138(4) 0.0147(4) -0.0032(3) -0.0045(3) -0.0030(3) F1 0.0508(14) 0.0190(10) 0.0309(10) -0.0113(9) -0.0233(10) 0.0111(8) F2 0.0435(13) 0.0246(10) 0.0202(9) -0.0125(9) -0.0102(9) -0.0066(8) F3 0.0202(10) 0.0357(12) 0.0370(11) -0.0082(9) -0.0149(9) 0.0005(9) O1 0.0160(11) 0.0269(12) 0.0185(10) -0.0100(9) 0.0004(9) -0.0035(9) O2 0.0289(14) 0.0390(15) 0.0217(11) -0.0127(12) -0.0109(10) 0.0048(10) O3 0.0206(11) 0.0174(11) 0.0198(10) -0.0046(9) -0.0070(9) 0.0029(8) O4 0.0202(12) 0.0253(12) 0.0258(11) -0.0109(10) -0.0002(10) -0.0049(9) O5 0.0227(12) 0.0224(12) 0.0238(11) 0.0003(10) -0.0069(10) -0.0103(9) O6 0.071(3) 0.053(2) 0.057(2) -0.0100(19) -0.0155(19) -0.0050(16) N1 0.0126(12) 0.0143(11) 0.0121(10) -0.0043(9) -0.0040(9) -0.0007(9) N2 0.0112(11) 0.0143(12) 0.0152(11) -0.0024(9) -0.0038(10) -0.0007(9) N3 0.0283(16) 0.0396(17) 0.0164(12) -0.0211(14) -0.0018(11) -0.0009(11) C1 0.0236(16) 0.0249(16) 0.0177(14) -0.0078(13) -0.0078(13) -0.0043(12) C2 0.0256(17) 0.0269(16) 0.0147(13) -0.0067(14) -0.0034(12) -0.0070(12) C3 0.0180(14) 0.0201(14) 0.0111(12) -0.0023(12) 0.0006(11) -0.0017(10) C4 0.0150(14) 0.0162(14) 0.0242(15) -0.0004(12) -0.0013(12) -0.0034(11) C5 0.0232(16) 0.0131(14) 0.0277(16) -0.0032(12) -0.0071(13) 0.0019(12) C6 0.0266(17) 0.0146(14) 0.0290(16) -0.0083(13) -0.0050(14) -0.0005(12) C7 0.0128(13) 0.0170(14) 0.0190(13) -0.0054(11) 0.0008(11) -0.0003(11) C8 0.0108(13) 0.0182(14) 0.0236(14) -0.0038(11) -0.0066(12) -0.0011(11) C9 0.0140(14) 0.0157(14) 0.0159(13) -0.0044(11) -0.0058(11) 0.0040(10) C10 0.0171(15) 0.0211(15) 0.0237(15) -0.0085(12) -0.0106(13) 0.0024(12) C11 0.0267(17) 0.0213(15) 0.0228(15) -0.0106(13) -0.0103(13) -0.0047(12) C12 0.0228(16) 0.0198(15) 0.0181(14) -0.0052(13) -0.0039(12) -0.0053(11) C13 0.0154(14) 0.0196(14) 0.0142(13) -0.0047(12) -0.0021(11) -0.0018(11) C14 0.0253(16) 0.0164(14) 0.0177(13) -0.0073(12) -0.0083(13) 0.0020(11) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2002 (Burla, et al., 2003)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 S1 2.3343(10) yes . . Cu1 O1 2.012(2) yes . . Cu1 N1 2.037(3) yes . . Cu1 N2 2.076(3) yes . . S1 C1 1.815(3) yes . . S1 C6 1.832(3) yes . . S2 O3 1.456(3) yes . . S2 O4 1.441(3) yes . . S2 O5 1.440(3) yes . . S2 C14 1.827(4) yes . . F1 C14 1.335(4) yes . . F2 C14 1.334(4) yes . . F3 C14 1.336(4) yes . . O1 N3 1.275(4) yes . . O2 N3 1.248(4) yes . . N1 C9 1.349(5) yes . . N1 C13 1.357(4) yes . . N2 C3 1.508(4) yes . . N2 C4 1.512(4) yes . . N2 C7 1.488(5) yes . . C1 C2 1.517(5) yes . . C2 C3 1.523(6) yes . . C4 C5 1.518(5) yes . . C5 C6 1.514(6) yes . . C7 C8 1.534(5) yes . . C8 C9 1.496(4) yes . . C9 C10 1.390(5) yes . . C10 C11 1.380(4) yes . . C11 C12 1.392(6) yes . . C12 C13 1.382(5) yes . . C1 H1A 0.990 no . . C1 H1B 0.990 no . . C2 H2A 0.990 no . . C2 H2B 0.990 no . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C7 H7A 0.990 no . . C7 H7B 0.990 no . . C8 H8A 0.990 no . . C8 H8B 0.990 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S1 Cu1 O1 85.01(8) yes . . . S1 Cu1 N1 172.73(7) yes . . . S1 Cu1 N2 89.03(8) yes . . . O1 Cu1 N1 88.17(10) yes . . . O1 Cu1 N2 172.02(10) yes . . . N1 Cu1 N2 97.52(10) yes . . . Cu1 S1 C1 103.89(13) yes . . . Cu1 S1 C6 102.49(13) yes . . . C1 S1 C6 102.45(14) yes . . . O3 S2 O4 114.32(13) yes . . . O3 S2 O5 115.23(13) yes . . . O3 S2 C14 101.45(15) yes . . . O4 S2 O5 116.14(16) yes . . . O4 S2 C14 103.21(14) yes . . . O5 S2 C14 103.73(14) yes . . . Cu1 O1 N3 113.14(18) yes . . . Cu1 N1 C9 123.94(19) yes . . . Cu1 N1 C13 117.3(3) yes . . . C9 N1 C13 118.6(3) yes . . . Cu1 N2 C3 110.78(17) yes . . . Cu1 N2 C4 113.70(17) yes . . . Cu1 N2 C7 108.78(17) yes . . . C3 N2 C4 109.9(3) yes . . . C3 N2 C7 105.1(3) yes . . . C4 N2 C7 108.2(3) yes . . . O1 N3 O2 114.1(3) yes . . . S1 C1 C2 115.1(3) yes . . . C1 C2 C3 116.8(3) yes . . . N2 C3 C2 117.3(3) yes . . . N2 C4 C5 115.4(3) yes . . . C4 C5 C6 117.8(3) yes . . . S1 C6 C5 113.2(3) yes . . . N2 C7 C8 114.0(3) yes . . . C7 C8 C9 112.3(3) yes . . . N1 C9 C8 117.6(3) yes . . . N1 C9 C10 121.3(3) yes . . . C8 C9 C10 121.1(3) yes . . . C9 C10 C11 120.1(4) yes . . . C10 C11 C12 118.8(4) yes . . . C11 C12 C13 118.7(3) yes . . . N1 C13 C12 122.6(3) yes . . . S2 C14 F1 111.1(3) yes . . . S2 C14 F2 111.1(2) yes . . . S2 C14 F3 111.7(2) yes . . . F1 C14 F2 107.4(3) yes . . . F1 C14 F3 107.7(3) yes . . . F2 C14 F3 107.6(3) yes . . . S1 C1 H1A 108.494 no . . . S1 C1 H1B 108.497 no . . . C2 C1 H1A 108.498 no . . . C2 C1 H1B 108.495 no . . . H1A C1 H1B 107.507 no . . . C1 C2 H2A 108.090 no . . . C1 C2 H2B 108.094 no . . . C3 C2 H2A 108.094 no . . . C3 C2 H2B 108.099 no . . . H2A C2 H2B 107.293 no . . . N2 C3 H3A 107.967 no . . . N2 C3 H3B 107.966 no . . . C2 C3 H3A 107.975 no . . . C2 C3 H3B 107.975 no . . . H3A C3 H3B 107.233 no . . . N2 C4 H4A 108.420 no . . . N2 C4 H4B 108.421 no . . . C5 C4 H4A 108.412 no . . . C5 C4 H4B 108.414 no . . . H4A C4 H4B 107.468 no . . . C4 C5 H5A 107.854 no . . . C4 C5 H5B 107.855 no . . . C6 C5 H5A 107.853 no . . . C6 C5 H5B 107.855 no . . . H5A C5 H5B 107.168 no . . . S1 C6 H6A 108.941 no . . . S1 C6 H6B 108.940 no . . . C5 C6 H6A 108.940 no . . . C5 C6 H6B 108.940 no . . . H6A C6 H6B 107.746 no . . . N2 C7 H7A 108.759 no . . . N2 C7 H7B 108.757 no . . . C8 C7 H7A 108.760 no . . . C8 C7 H7B 108.753 no . . . H7A C7 H7B 107.656 no . . . C7 C8 H8A 109.148 no . . . C7 C8 H8B 109.146 no . . . C9 C8 H8A 109.142 no . . . C9 C8 H8B 109.140 no . . . H8A C8 H8B 107.867 no . . . C9 C10 H10 119.962 no . . . C11 C10 H10 119.959 no . . . C10 C11 H11 120.613 no . . . C12 C11 H11 120.625 no . . . C11 C12 H12 120.656 no . . . C13 C12 H12 120.665 no . . . N1 C13 H13 118.710 no . . . C12 C13 H13 118.709 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S1 Cu1 O1 N3 78.06(17) no . . . . O1 Cu1 S1 C1 132.26(7) no . . . . O1 Cu1 S1 C6 -121.35(7) no . . . . S1 Cu1 N2 C3 62.55(14) no . . . . S1 Cu1 N2 C4 -61.73(16) no . . . . S1 Cu1 N2 C7 177.62(12) no . . . . N2 Cu1 S1 C1 -53.04(7) no . . . . N2 Cu1 S1 C6 53.35(7) no . . . . O1 Cu1 N1 C9 148.19(17) no . . . . O1 Cu1 N1 C13 -26.87(15) no . . . . N1 Cu1 O1 N3 -99.43(18) no . . . . N1 Cu1 N2 C3 -120.60(15) no . . . . N1 Cu1 N2 C4 115.12(17) no . . . . N1 Cu1 N2 C7 -5.53(14) no . . . . N2 Cu1 N1 C9 -26.20(18) no . . . . N2 Cu1 N1 C13 158.74(15) no . . . . Cu1 S1 C1 C2 57.5(2) no . . . . Cu1 S1 C6 C5 -5.5(2) no . . . . C1 S1 C6 C5 102.0(3) no . . . . C6 S1 C1 C2 -48.9(3) no . . . . O3 S2 C14 F1 -177.13(17) no . . . . O3 S2 C14 F2 -57.6(3) no . . . . O3 S2 C14 F3 62.6(2) no . . . . O4 S2 C14 F1 -58.5(2) no . . . . O4 S2 C14 F2 61.0(3) no . . . . O4 S2 C14 F3 -178.78(19) no . . . . O5 S2 C14 F1 63.1(2) no . . . . O5 S2 C14 F2 -177.4(2) no . . . . O5 S2 C14 F3 -57.2(3) no . . . . Cu1 O1 N3 O2 -0.3(4) no . . . . Cu1 N1 C9 C8 8.1(4) no . . . . Cu1 N1 C9 C10 -173.26(15) no . . . . Cu1 N1 C13 C12 174.69(16) no . . . . C9 N1 C13 C12 -0.6(4) no . . . . C13 N1 C9 C8 -176.9(2) no . . . . C13 N1 C9 C10 1.7(4) no . . . . Cu1 N2 C3 C2 -73.7(3) no . . . . Cu1 N2 C4 C5 13.7(4) no . . . . Cu1 N2 C7 C8 53.6(3) no . . . . C3 N2 C4 C5 -111.1(3) no . . . . C4 N2 C3 C2 52.7(3) no . . . . C3 N2 C7 C8 172.25(18) no . . . . C7 N2 C3 C2 168.92(19) no . . . . C4 N2 C7 C8 -70.4(3) no . . . . C7 N2 C4 C5 134.7(3) no . . . . S1 C1 C2 C3 -57.8(3) no . . . . C1 C2 C3 N2 64.9(4) no . . . . N2 C4 C5 C6 64.5(4) no . . . . C4 C5 C6 S1 -63.7(3) no . . . . N2 C7 C8 C9 -84.4(3) no . . . . C7 C8 C9 N1 45.2(4) no . . . . C7 C8 C9 C10 -133.5(3) no . . . . N1 C9 C10 C11 -1.0(4) no . . . . C8 C9 C10 C11 177.6(3) no . . . . C9 C10 C11 C12 -0.8(5) no . . . . C10 C11 C12 C13 1.8(4) no . . . . C11 C12 C13 N1 -1.2(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu1 O2 2.672(3) no . . Cu1 C2 3.577(4) no . . Cu1 C5 3.069(3) no . . Cu1 C8 3.207(4) no . . S1 O2 3.143(3) no . . S1 N3 3.315(3) no . . S1 C3 3.319(4) no . . S1 C4 3.361(4) no . . F1 O4 2.941(4) no . . F1 O5 2.992(3) no . . F2 O3 2.902(3) no . . F2 O4 2.962(4) no . . F3 O3 2.960(3) no . . F3 O5 2.952(4) no . . O1 C13 2.811(5) no . . O2 N1 3.533(4) no . . O2 C5 3.264(4) no . . O2 C6 3.377(4) no . . N1 N3 3.506(5) no . . N1 C7 2.891(4) no . . N1 C11 2.782(5) no . . N2 C1 3.239(5) no . . N2 C6 3.216(5) no . . N2 C9 3.275(5) no . . N3 C13 3.557(5) no . . C2 C4 2.987(5) no . . C2 C5 3.569(5) no . . C2 C6 3.162(5) no . . C3 C5 3.529(4) no . . C4 C8 3.059(5) no . . C9 C12 2.746(4) no . . C10 C13 2.719(5) no . . Cu1 S2 3.5264(7) no . . Cu1 O3 2.343(2) no . . S1 O3 3.297(3) no . . S1 O5 3.480(3) no . 1_545 S2 Cu1 3.5264(7) no . . F1 F1 2.661(3) no . 2_576 F1 C1 3.453(5) no . 2_566 F1 C4 3.545(4) no . 1_465 F2 F2 2.725(4) no . 2_566 F2 C1 3.565(4) no . 2_566 F3 C5 3.424(4) no . 1_465 F3 C7 3.304(4) no . 1_455 O1 O3 2.904(3) no . . O1 C8 3.462(5) no . 1_455 O2 O6 2.949(5) no . . O2 C11 3.218(5) no . 2_667 O3 Cu1 2.343(2) no . . O3 S1 3.297(3) no . . O3 O1 2.904(3) no . . O3 N1 3.159(4) no . . O3 N2 3.439(3) no . . O3 C1 3.281(4) no . . O3 C3 3.328(4) no . . O3 C13 3.366(4) no . . O4 C2 3.395(4) no . 2_666 O4 C3 3.454(4) no . . O4 C3 3.468(4) no . 2_666 O4 C6 3.337(5) no . 1_565 O5 S1 3.480(3) no . 1_565 O5 O6 2.948(5) no . 2_567 O5 C4 3.312(4) no . 1_465 O5 C5 3.445(4) no . 1_465 O5 C6 3.439(5) no . 1_565 O5 C13 3.447(4) no . . O6 O2 2.949(5) no . . O6 O5 2.948(5) no . 2_567 O6 N3 3.198(5) no . . O6 N3 3.548(6) no . 2_557 O6 C4 3.453(6) no . 2_657 O6 C5 3.241(6) no . 2_657 O6 C8 3.530(5) no . 2_657 O6 C12 3.273(5) no . 1_545 N1 O3 3.159(4) no . . N2 O3 3.439(3) no . . N3 O6 3.198(5) no . . N3 O6 3.548(6) no . 2_557 N3 C12 3.241(5) no . 2_567 N3 C13 3.326(4) no . 2_567 C1 F1 3.453(5) no . 2_566 C1 F2 3.565(4) no . 2_566 C1 O3 3.281(4) no . . C2 O4 3.395(4) no . 2_666 C3 O3 3.328(4) no . . C3 O4 3.454(4) no . . C3 O4 3.468(4) no . 2_666 C4 F1 3.545(4) no . 1_645 C4 O5 3.312(4) no . 1_645 C4 O6 3.453(6) no . 2_657 C5 F3 3.424(4) no . 1_645 C5 O5 3.445(4) no . 1_645 C5 O6 3.241(6) no . 2_657 C5 C11 3.594(5) no . 1_545 C6 O4 3.337(5) no . 1_545 C6 O5 3.439(5) no . 1_545 C7 F3 3.304(4) no . 1_655 C8 O1 3.462(5) no . 1_655 C8 O6 3.530(5) no . 2_657 C9 C11 3.541(4) no . 2_667 C11 O2 3.218(5) no . 2_667 C11 C5 3.594(5) no . 1_565 C11 C9 3.541(4) no . 2_667 C12 O6 3.273(5) no . 1_565 C12 N3 3.241(5) no . 2_567 C13 O3 3.366(4) no . . C13 O5 3.447(4) no . . C13 N3 3.326(4) no . 2_567 Cu1 H1B 3.3760 no . . Cu1 H3B 2.9550 no . . Cu1 H4A 3.5604 no . . Cu1 H5B 2.6974 no . . Cu1 H7A 3.0795 no . . Cu1 H8A 3.2003 no . . Cu1 H13 2.9178 no . . S1 H2B 2.9960 no . . S1 H3B 3.5785 no . . S1 H5B 2.9184 no . . O1 H13 2.2985 no . . O2 H5B 2.4256 no . . O2 H6A 3.2666 no . . N1 H7A 2.8070 no . . N1 H8A 2.7830 no . . N1 H8B 3.2339 no . . N1 H10 3.2370 no . . N1 H12 3.2541 no . . N2 H1B 3.5967 no . . N2 H2A 3.3983 no . . N2 H2B 2.7713 no . . N2 H5A 3.3783 no . . N2 H5B 2.7359 no . . N2 H6B 3.5166 no . . N2 H8A 2.5991 no . . N2 H8B 3.3297 no . . N3 H5B 3.5059 no . . N3 H13 3.1858 no . . C1 H3A 3.4007 no . . C1 H3B 2.7671 no . . C1 H6A 3.5925 no . . C1 H6B 2.7132 no . . C2 H4B 2.6208 no . . C2 H6B 2.8262 no . . C3 H1A 3.4091 no . . C3 H1B 2.8191 no . . C3 H4A 3.1569 no . . C3 H4B 2.3957 no . . C3 H7A 2.4720 no . . C3 H7B 2.5959 no . . C4 H2B 2.6301 no . . C4 H3A 2.7178 no . . C4 H3B 3.3157 no . . C4 H6A 3.4133 no . . C4 H6B 2.7934 no . . C4 H7A 3.2820 no . . C4 H7B 2.5387 no . . C4 H8A 2.6592 no . . C5 H2B 3.1086 no . . C5 H8A 3.2803 no . . C6 H1A 3.0758 no . . C6 H2B 2.7395 no . . C6 H4A 3.4072 no . . C6 H4B 2.7840 no . . C7 H3A 2.4381 no . . C7 H3B 2.6123 no . . C7 H4A 2.3529 no . . C7 H4B 2.9572 no . . C8 H4A 2.6307 no . . C8 H5B 3.5932 no . . C8 H10 2.6768 no . . C9 H7A 2.5659 no . . C9 H7B 3.3148 no . . C9 H11 3.2613 no . . C9 H13 3.1801 no . . C10 H8A 3.0536 no . . C10 H8B 2.5615 no . . C10 H12 3.2498 no . . C11 H13 3.2406 no . . C12 H10 3.2475 no . . C13 H11 3.2506 no . . H1A H2A 2.3269 no . . H1A H2B 2.3220 no . . H1A H6B 2.7210 no . . H1B H2A 2.3257 no . . H1B H2B 2.8459 no . . H1B H3B 2.6362 no . . H2A H3A 2.2839 no . . H2A H3B 2.3619 no . . H2A H4B 3.3439 no . . H2B H3A 2.3630 no . . H2B H3B 2.8472 no . . H2B H4A 3.5227 no . . H2B H4B 2.0423 no . . H2B H6B 2.1898 no . . H3A H4A 3.2007 no . . H3A H4B 2.4166 no . . H3A H7A 2.5484 no . . H3A H7B 2.2694 no . . H3B H4B 3.3655 no . . H3B H7A 2.3210 no . . H3B H7B 2.9938 no . . H4A H5A 2.2846 no . . H4A H5B 2.3555 no . . H4A H7A 3.3255 no . . H4A H7B 2.2805 no . . H4A H8A 2.1167 no . . H4A H8B 3.1054 no . . H4B H5A 2.3610 no . . H4B H5B 2.8449 no . . H4B H6B 2.6183 no . . H4B H7B 2.8064 no . . H4B H8A 3.5367 no . . H5A H6A 2.2955 no . . H5A H6B 2.3624 no . . H5B H6A 2.3516 no . . H5B H6B 2.8466 no . . H5B H8A 2.8619 no . . H7A H8A 2.8501 no . . H7A H8B 2.5126 no . . H7B H8A 2.5167 no . . H7B H8B 2.2410 no . . H8A H10 3.1971 no . . H8B H10 2.3677 no . . H10 H11 2.3383 no . . H11 H12 2.3602 no . . H12 H13 2.3232 no . . S1 H4A 3.4746 no . 1_455 S1 H8A 3.5405 no . 1_455 S1 H8B 3.2142 no . 1_455 S2 H3B 3.0156 no . . S2 H6A 3.4994 no . 1_565 S2 H6B 3.4691 no . 1_565 S2 H13 3.4063 no . . F1 H1A 3.3017 no . 1_565 F1 H1A 2.6939 no . 2_566 F1 H1B 3.3854 no . 2_566 F1 H3A 3.1507 no . 2_666 F1 H4A 3.5533 no . 1_465 F1 H4B 2.7140 no . 1_465 F1 H4B 3.4435 no . 2_666 F2 H1A 3.3371 no . 2_566 F2 H1B 2.7694 no . . F2 H1B 2.9203 no . 2_566 F2 H3A 2.6816 no . 2_666 F2 H3B 3.1710 no . . F2 H7B 3.5399 no . 1_455 F2 H7B 2.8619 no . 2_666 F3 H1A 3.5217 no . 2_566 F3 H2A 2.9041 no . 2_566 F3 H4B 3.0067 no . 1_465 F3 H5A 2.8174 no . 1_465 F3 H6B 3.0422 no . 1_465 F3 H7A 2.7052 no . 1_455 F3 H7B 3.1728 no . 1_455 F3 H8B 3.3243 no . 1_455 O1 H8A 3.4267 no . 1_455 O1 H8B 2.7014 no . 1_455 O1 H10 2.9729 no . 1_455 O1 H12 3.3361 no . 2_567 O1 H13 3.3873 no . 2_567 O2 H10 3.2981 no . 2_667 O2 H11 3.3197 no . 1_545 O2 H11 2.3946 no . 2_667 O2 H12 3.2685 no . 1_545 O2 H12 3.5004 no . 2_567 O3 H1B 2.6774 no . . O3 H3B 2.6469 no . . O3 H8B 2.6837 no . 1_455 O3 H13 2.9818 no . . O4 H1A 3.4253 no . 1_565 O4 H2A 2.7184 no . 2_666 O4 H2B 3.5333 no . 2_666 O4 H3A 2.7787 no . 2_666 O4 H3B 2.5152 no . . O4 H6A 3.2150 no . 1_565 O4 H6B 2.6257 no . 1_565 O4 H7A 2.8276 no . . O5 H1A 3.4628 no . 1_565 O5 H4A 2.7490 no . 1_465 O5 H4B 3.2766 no . 1_465 O5 H5A 2.7240 no . 1_465 O5 H6A 3.0059 no . 1_565 O5 H6B 3.3626 no . 1_565 O5 H13 3.0624 no . . O6 H4A 2.7801 no . 2_657 O6 H5A 2.9790 no . 2_657 O6 H5B 2.8232 no . 2_657 O6 H8A 2.5634 no . 2_657 O6 H11 3.2005 no . 1_545 O6 H12 2.4845 no . 1_545 O6 H12 3.2147 no . 2_567 O6 H13 3.5554 no . 2_567 N1 H6A 3.3532 no . 1_565 N1 H11 3.5292 no . 2_667 N3 H8B 3.5634 no . 1_455 N3 H10 3.1310 no . 2_667 N3 H11 3.1372 no . 2_667 N3 H12 2.6469 no . 2_567 N3 H13 2.7880 no . 2_567 C1 H7B 3.2116 no . 1_455 C2 H2B 3.4534 no . 2_656 C3 H3B 3.5980 no . 2_666 C7 H1B 3.4670 no . 1_655 C9 H6A 3.4572 no . 1_565 C10 H5A 3.0385 no . 1_565 C10 H6A 3.2662 no . 1_565 C11 H5A 3.1961 no . 1_565 C11 H5B 3.3360 no . 1_565 C11 H6A 2.9120 no . 1_565 C11 H8A 3.5703 no . 2_667 C12 H6A 2.7274 no . 1_565 C12 H8A 3.4603 no . 2_667 C13 H6A 2.9736 no . 1_565 C13 H10 3.5233 no . 2_667 C14 H1A 3.3990 no . 2_566 C14 H1B 3.5284 no . . C14 H1B 3.5400 no . 2_566 C14 H3A 3.2634 no . 2_666 C14 H4B 3.3049 no . 1_465 C14 H5A 3.5742 no . 1_465 H1A F1 3.3017 no . 1_545 H1A F1 2.6939 no . 2_566 H1A F2 3.3371 no . 2_566 H1A F3 3.5217 no . 2_566 H1A O4 3.4253 no . 1_545 H1A O5 3.4628 no . 1_545 H1A C14 3.3990 no . 2_566 H1A H2B 3.4761 no . 2_656 H1A H4A 3.3410 no . 1_455 H1A H7B 3.1792 no . 1_455 H1B F1 3.3854 no . 2_566 H1B F2 2.7694 no . . H1B F2 2.9203 no . 2_566 H1B O3 2.6774 no . . H1B C7 3.4670 no . 1_455 H1B C14 3.5284 no . . H1B C14 3.5400 no . 2_566 H1B H7B 2.5656 no . 1_455 H1B H8B 3.2098 no . 1_455 H2A F3 2.9041 no . 2_566 H2A O4 2.7184 no . 2_666 H2A H2B 3.0939 no . 2_656 H2A H3B 3.5956 no . 2_666 H2A H6B 3.2287 no . 2_656 H2A H7A 3.4670 no . 2_666 H2B O4 3.5333 no . 2_666 H2B C2 3.4534 no . 2_656 H2B H1A 3.4761 no . 2_656 H2B H2A 3.0939 no . 2_656 H2B H2B 2.9502 no . 2_656 H3A F1 3.1507 no . 2_666 H3A F2 2.6816 no . 2_666 H3A O4 2.7787 no . 2_666 H3A C14 3.2634 no . 2_666 H3A H3B 3.1059 no . 2_666 H3B S2 3.0156 no . . H3B F2 3.1710 no . . H3B O3 2.6469 no . . H3B O4 2.5152 no . . H3B C3 3.5980 no . 2_666 H3B H2A 3.5956 no . 2_666 H3B H3A 3.1059 no . 2_666 H3B H3B 3.2125 no . 2_666 H4A S1 3.4746 no . 1_655 H4A F1 3.5533 no . 1_645 H4A O5 2.7490 no . 1_645 H4A O6 2.7801 no . 2_657 H4A H1A 3.3410 no . 1_655 H4B F1 2.7140 no . 1_645 H4B F1 3.4435 no . 2_666 H4B F3 3.0067 no . 1_645 H4B O5 3.2766 no . 1_645 H4B C14 3.3049 no . 1_645 H5A F3 2.8174 no . 1_645 H5A O5 2.7240 no . 1_645 H5A O6 2.9790 no . 2_657 H5A C10 3.0385 no . 1_545 H5A C11 3.1961 no . 1_545 H5A C14 3.5742 no . 1_645 H5A H10 3.0094 no . 1_545 H5A H11 3.2874 no . 1_545 H5B O6 2.8232 no . 2_657 H5B C11 3.3360 no . 1_545 H5B H11 3.1183 no . 1_545 H5B H11 3.1917 no . 2_667 H6A S2 3.4994 no . 1_545 H6A O4 3.2150 no . 1_545 H6A O5 3.0059 no . 1_545 H6A N1 3.3532 no . 1_545 H6A C9 3.4572 no . 1_545 H6A C10 3.2662 no . 1_545 H6A C11 2.9120 no . 1_545 H6A C12 2.7274 no . 1_545 H6A C13 2.9736 no . 1_545 H6A H11 3.3444 no . 1_545 H6A H12 3.0469 no . 1_545 H6A H13 3.4215 no . 1_545 H6B S2 3.4691 no . 1_545 H6B F3 3.0422 no . 1_645 H6B O4 2.6257 no . 1_545 H6B O5 3.3626 no . 1_545 H6B H2A 3.2287 no . 2_656 H7A F3 2.7052 no . 1_655 H7A O4 2.8276 no . . H7A H2A 3.4670 no . 2_666 H7B F2 3.5399 no . 1_655 H7B F2 2.8619 no . 2_666 H7B F3 3.1728 no . 1_655 H7B C1 3.2116 no . 1_655 H7B H1A 3.1792 no . 1_655 H7B H1B 2.5656 no . 1_655 H8A S1 3.5405 no . 1_655 H8A O1 3.4267 no . 1_655 H8A O6 2.5634 no . 2_657 H8A C11 3.5703 no . 2_667 H8A C12 3.4603 no . 2_667 H8A H11 3.3217 no . 2_667 H8A H12 3.1403 no . 2_667 H8B S1 3.2142 no . 1_655 H8B F3 3.3243 no . 1_655 H8B O1 2.7014 no . 1_655 H8B O3 2.6837 no . 1_655 H8B N3 3.5634 no . 1_655 H8B H1B 3.2098 no . 1_655 H10 O1 2.9729 no . 1_655 H10 O2 3.2981 no . 2_667 H10 N3 3.1310 no . 2_667 H10 C13 3.5233 no . 2_667 H10 H5A 3.0094 no . 1_565 H10 H13 3.0724 no . 1_655 H11 O2 3.3197 no . 1_565 H11 O2 2.3946 no . 2_667 H11 O6 3.2005 no . 1_565 H11 N1 3.5292 no . 2_667 H11 N3 3.1372 no . 2_667 H11 H5A 3.2874 no . 1_565 H11 H5B 3.1183 no . 1_565 H11 H5B 3.1917 no . 2_667 H11 H6A 3.3444 no . 1_565 H11 H8A 3.3217 no . 2_667 H11 H11 3.5953 no . 2_677 H12 O1 3.3361 no . 2_567 H12 O2 3.2685 no . 1_565 H12 O2 3.5004 no . 2_567 H12 O6 2.4845 no . 1_565 H12 O6 3.2147 no . 2_567 H12 N3 2.6469 no . 2_567 H12 H6A 3.0469 no . 1_565 H12 H8A 3.1403 no . 2_667 H13 S2 3.4063 no . . H13 O1 3.3873 no . 2_567 H13 O3 2.9818 no . . H13 O5 3.0624 no . . H13 O6 3.5554 no . 2_567 H13 N3 2.7880 no . 2_567 H13 H6A 3.4215 no . 1_565 H13 H10 3.0724 no . 1_455 _database_code_depnum_ccdc_archive 'CCDC 959055' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_2^N2S-OTf #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C15 H20 Cu F6 N2 O6 S3' _chemical_formula_moiety 'C15 H20 Cu F6 N2 O6 S3' _chemical_formula_weight 598.05 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 7.1716(12) _cell_length_b 20.845(4) _cell_length_c 15.117(3) _cell_angle_alpha 90.0000 _cell_angle_beta 103.769(4) _cell_angle_gamma 90.0000 _cell_volume 2195.0(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5121 _cell_measurement_theta_min 3.08 _cell_measurement_theta_max 27.52 _cell_measurement_temperature 103 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour green _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.810 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1212.00 _exptl_absorpt_coefficient_mu 1.367 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.386 _exptl_absorpt_correction_T_max 0.761 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 103 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 21107 _diffrn_reflns_av_R_equivalents 0.1302 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5020 _reflns_number_gt 3222 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0749 _refine_ls_wR_factor_ref 0.2053 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5020 _refine_ls_number_parameters 298 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0927P)^2^+2.4365P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.920 _refine_diff_density_min -1.850 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.46259(10) 0.15431(3) 0.22519(4) 0.0228(3) Uani 1.0 4 d . . . S1 S 0.4388(3) 0.18339(7) 0.36790(8) 0.0258(4) Uani 1.0 4 d . . . S2 S 0.2501(3) 0.27826(7) 0.09785(9) 0.0302(4) Uani 1.0 4 d . . . S3 S 0.2865(3) 0.01876(7) 0.22677(9) 0.0278(4) Uani 1.0 4 d . . . F1 F 0.3801(7) 0.37288(18) 0.2076(3) 0.0513(12) Uani 1.0 4 d . . . F2 F 0.0759(9) 0.3608(3) 0.1799(5) 0.0852(18) Uani 1.0 4 d . . . F3 F 0.2061(7) 0.40236(18) 0.0780(3) 0.0583(13) Uani 1.0 4 d . . . F4 F 0.2785(7) -0.07382(18) 0.3427(3) 0.0503(11) Uani 1.0 4 d . . . F5 F 0.0595(7) -0.00162(18) 0.3372(3) 0.0510(11) Uani 1.0 4 d . . . F6 F 0.3543(8) 0.0182(2) 0.4049(3) 0.0631(14) Uani 1.0 4 d . . . O1 O 0.2646(6) 0.23750(17) 0.1782(3) 0.0262(9) Uani 1.0 4 d . . . O2 O 0.4249(8) 0.2815(3) 0.0678(3) 0.0406(12) Uani 1.0 4 d . . . O3 O 0.0748(8) 0.2694(3) 0.0296(3) 0.0569(16) Uani 1.0 4 d . . . O4 O 0.2439(6) 0.08743(17) 0.2316(3) 0.0257(9) Uani 1.0 4 d . . . O5 O 0.1501(7) -0.01529(19) 0.1580(3) 0.0386(11) Uani 1.0 4 d . . . O6 O 0.4869(6) 0.00618(19) 0.2339(3) 0.0310(10) Uani 1.0 4 d . . . N1 N 0.4411(7) 0.1244(2) 0.0970(3) 0.0227(10) Uani 1.0 4 d . . . N2 N 0.7409(8) 0.1847(2) 0.2537(3) 0.0257(11) Uani 1.0 4 d . . . C1 C 0.5144(10) 0.2666(3) 0.3753(4) 0.0290(14) Uani 1.0 4 d . . . C2 C 0.7118(10) 0.2794(3) 0.3590(4) 0.0296(14) Uani 1.0 4 d . . . C3 C 0.7494(10) 0.2563(3) 0.2698(4) 0.0291(14) Uani 1.0 4 d . . . C4 C 0.8720(10) 0.1502(3) 0.3330(4) 0.0309(14) Uani 1.0 4 d . . . C5 C 0.7711(9) 0.1091(3) 0.3898(4) 0.0307(14) Uani 1.0 4 d . . . C6 C 0.6448(10) 0.1434(3) 0.4430(4) 0.0298(14) Uani 1.0 4 d . . . C7 C 0.8195(10) 0.1749(3) 0.1714(4) 0.0300(14) Uani 1.0 4 d . . . C8 C 0.7828(9) 0.1068(3) 0.1316(4) 0.0281(13) Uani 1.0 4 d . . . C9 C 0.5885(9) 0.1016(3) 0.0666(4) 0.0244(13) Uani 1.0 4 d . . . C10 C 0.5627(11) 0.0766(3) -0.0208(4) 0.0323(15) Uani 1.0 4 d . . . C11 C 0.3811(11) 0.0744(3) -0.0774(4) 0.0359(17) Uani 1.0 4 d . . . C12 C 0.2301(10) 0.0978(3) -0.0462(4) 0.0310(15) Uani 1.0 4 d . . . C13 C 0.2624(10) 0.1225(3) 0.0406(4) 0.0285(14) Uani 1.0 4 d . . . C29 C 0.2439(11) -0.0112(3) 0.3342(5) 0.0385(16) Uani 1.0 4 d . . . C33 C 0.2261(12) 0.3580(4) 0.1435(6) 0.0451(18) Uani 1.0 4 d . . . H1A H 0.4191 0.2916 0.3304 0.0348 Uiso 1.0 4 calc R . . H1B H 0.5122 0.2828 0.4366 0.0348 Uiso 1.0 4 calc R . . H2A H 0.7344 0.3263 0.3632 0.0355 Uiso 1.0 4 calc R . . H2B H 0.8081 0.2593 0.4093 0.0355 Uiso 1.0 4 calc R . . H3A H 0.6546 0.2770 0.2195 0.0349 Uiso 1.0 4 calc R . . H3B H 0.8782 0.2716 0.2664 0.0349 Uiso 1.0 4 calc R . . H4A H 0.9608 0.1226 0.3089 0.0370 Uiso 1.0 4 calc R . . H4B H 0.9506 0.1825 0.3733 0.0370 Uiso 1.0 4 calc R . . H5A H 0.8701 0.0846 0.4338 0.0368 Uiso 1.0 4 calc R . . H5B H 0.6904 0.0775 0.3489 0.0368 Uiso 1.0 4 calc R . . H6A H 0.7227 0.1757 0.4837 0.0358 Uiso 1.0 4 calc R . . H6B H 0.5976 0.1119 0.4816 0.0358 Uiso 1.0 4 calc R . . H7A H 0.9595 0.1830 0.1880 0.0361 Uiso 1.0 4 calc R . . H7B H 0.7600 0.2064 0.1242 0.0361 Uiso 1.0 4 calc R . . H8A H 0.8833 0.0957 0.0992 0.0337 Uiso 1.0 4 calc R . . H8B H 0.7910 0.0756 0.1818 0.0337 Uiso 1.0 4 calc R . . H10 H 0.6696 0.0610 -0.0413 0.0388 Uiso 1.0 4 calc R . . H11 H 0.3611 0.0570 -0.1371 0.0430 Uiso 1.0 4 calc R . . H12 H 0.1039 0.0970 -0.0843 0.0372 Uiso 1.0 4 calc R . . H13 H 0.1569 0.1386 0.0617 0.0342 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0278(5) 0.0250(4) 0.0152(4) -0.0009(3) 0.0042(3) -0.0024(3) S1 0.0317(9) 0.0281(8) 0.0171(7) 0.0002(6) 0.0051(6) -0.0030(6) S2 0.0380(10) 0.0284(8) 0.0192(7) -0.0009(7) -0.0032(7) 0.0040(6) S3 0.0363(9) 0.0229(7) 0.0242(7) -0.0015(7) 0.0074(7) -0.0024(6) F1 0.082(4) 0.032(2) 0.036(2) -0.013(3) 0.005(3) -0.0042(17) F2 0.086(5) 0.045(3) 0.152(5) 0.021(3) 0.083(4) 0.015(3) F3 0.078(4) 0.033(3) 0.056(3) 0.006(2) 0.002(3) 0.0184(19) F4 0.054(3) 0.037(3) 0.064(3) 0.009(2) 0.023(3) 0.0203(19) F5 0.058(3) 0.038(3) 0.069(3) 0.002(2) 0.040(3) 0.011(2) F6 0.091(4) 0.070(3) 0.0253(19) -0.025(3) 0.008(3) 0.003(2) O1 0.032(3) 0.024(2) 0.0215(19) 0.0041(17) 0.0023(18) 0.0050(15) O2 0.057(4) 0.044(3) 0.027(3) 0.004(3) 0.023(3) 0.0039(19) O3 0.054(4) 0.051(3) 0.044(3) -0.014(3) -0.030(3) 0.015(3) O4 0.031(3) 0.0193(19) 0.0273(19) -0.0031(17) 0.0071(18) -0.0000(16) O5 0.046(3) 0.030(3) 0.037(3) -0.008(2) 0.005(3) -0.0132(19) O6 0.024(3) 0.029(3) 0.041(3) 0.0082(18) 0.0106(19) 0.0036(18) N1 0.028(3) 0.023(3) 0.015(2) 0.002(2) 0.002(2) 0.0026(18) N2 0.038(3) 0.020(3) 0.017(2) -0.001(2) 0.004(2) -0.0030(18) C1 0.040(4) 0.026(3) 0.019(3) 0.001(3) 0.003(3) -0.008(3) C2 0.038(4) 0.024(3) 0.025(3) -0.006(3) 0.003(3) -0.005(3) C3 0.036(4) 0.024(3) 0.026(3) -0.001(3) 0.006(3) 0.002(3) C4 0.036(4) 0.028(3) 0.025(3) 0.007(3) 0.002(3) -0.002(3) C5 0.032(4) 0.030(3) 0.025(3) 0.002(3) -0.003(3) 0.005(3) C6 0.039(4) 0.029(3) 0.017(3) 0.001(3) -0.003(3) 0.001(3) C7 0.037(4) 0.028(3) 0.027(3) -0.001(3) 0.012(3) -0.002(3) C8 0.027(4) 0.031(3) 0.029(3) 0.001(3) 0.011(3) -0.001(3) C9 0.036(4) 0.019(3) 0.021(3) 0.003(3) 0.012(3) -0.000(2) C10 0.052(5) 0.021(3) 0.026(3) 0.005(3) 0.014(3) 0.001(3) C11 0.070(6) 0.018(3) 0.017(3) -0.005(3) 0.005(3) -0.004(3) C12 0.046(5) 0.021(3) 0.022(3) -0.003(3) 0.000(3) -0.002(3) C13 0.035(4) 0.023(3) 0.026(3) -0.005(3) 0.005(3) -0.005(3) C29 0.050(5) 0.028(4) 0.042(4) 0.001(3) 0.019(4) 0.007(3) C33 0.054(5) 0.031(4) 0.055(5) 0.004(4) 0.023(4) 0.012(4) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2002 (Burla, et al., 2003)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 S1 2.2860(15) yes . . Cu1 O1 2.247(4) yes . . Cu1 O4 2.118(4) yes . . Cu1 N1 2.006(5) yes . . Cu1 N2 2.040(6) yes . . S1 C1 1.812(6) yes . . S1 C6 1.835(6) yes . . S2 O1 1.466(4) yes . . S2 O2 1.433(6) yes . . S2 O3 1.435(5) yes . . S2 C33 1.824(8) yes . . S3 O4 1.469(4) yes . . S3 O5 1.435(5) yes . . S3 O6 1.440(5) yes . . S3 C29 1.832(8) yes . . F1 C33 1.321(9) yes . . F2 C33 1.322(12) yes . . F3 C33 1.337(9) yes . . F4 C29 1.330(8) yes . . F5 C29 1.349(10) yes . . F6 C29 1.321(8) yes . . N1 C9 1.337(9) yes . . N1 C13 1.361(7) yes . . N2 C3 1.511(7) yes . . N2 C4 1.518(7) yes . . N2 C7 1.496(9) yes . . C1 C2 1.517(10) yes . . C2 C3 1.515(9) yes . . C4 C5 1.513(10) yes . . C5 C6 1.526(10) yes . . C7 C8 1.541(8) yes . . C8 C9 1.505(8) yes . . C9 C10 1.391(8) yes . . C10 C11 1.378(9) yes . . C11 C12 1.370(11) yes . . C12 C13 1.377(8) yes . . C1 H1A 0.990 no . . C1 H1B 0.990 no . . C2 H2A 0.990 no . . C2 H2B 0.990 no . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C7 H7A 0.990 no . . C7 H7B 0.990 no . . C8 H8A 0.990 no . . C8 H8B 0.990 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S1 Cu1 O1 84.84(11) yes . . . S1 Cu1 O4 84.78(12) yes . . . S1 Cu1 N1 171.15(16) yes . . . S1 Cu1 N2 90.42(14) yes . . . O1 Cu1 O4 95.93(15) yes . . . O1 Cu1 N1 92.12(16) yes . . . O1 Cu1 N2 109.86(17) yes . . . O4 Cu1 N1 87.27(18) yes . . . O4 Cu1 N2 153.25(16) yes . . . N1 Cu1 N2 98.4(2) yes . . . Cu1 S1 C1 102.9(2) yes . . . Cu1 S1 C6 103.5(2) yes . . . C1 S1 C6 102.2(3) yes . . . O1 S2 O2 113.3(3) yes . . . O1 S2 O3 113.5(3) yes . . . O1 S2 C33 102.1(3) yes . . . O2 S2 O3 117.4(3) yes . . . O2 S2 C33 104.2(4) yes . . . O3 S2 C33 104.1(4) yes . . . O4 S3 O5 113.8(3) yes . . . O4 S3 O6 112.9(3) yes . . . O4 S3 C29 102.0(3) yes . . . O5 S3 O6 117.4(3) yes . . . O5 S3 C29 104.2(3) yes . . . O6 S3 C29 104.2(3) yes . . . Cu1 O1 S2 128.6(3) yes . . . Cu1 O4 S3 118.3(3) yes . . . Cu1 N1 C9 123.9(4) yes . . . Cu1 N1 C13 117.3(4) yes . . . C9 N1 C13 118.5(5) yes . . . Cu1 N2 C3 109.9(4) yes . . . Cu1 N2 C4 114.2(4) yes . . . Cu1 N2 C7 109.0(4) yes . . . C3 N2 C4 110.3(4) yes . . . C3 N2 C7 105.2(5) yes . . . C4 N2 C7 107.8(5) yes . . . S1 C1 C2 115.8(5) yes . . . C1 C2 C3 117.3(5) yes . . . N2 C3 C2 116.7(5) yes . . . N2 C4 C5 115.3(6) yes . . . C4 C5 C6 117.2(5) yes . . . S1 C6 C5 112.2(4) yes . . . N2 C7 C8 112.9(5) yes . . . C7 C8 C9 111.5(5) yes . . . N1 C9 C8 115.8(5) yes . . . N1 C9 C10 121.5(6) yes . . . C8 C9 C10 122.7(6) yes . . . C9 C10 C11 119.7(7) yes . . . C10 C11 C12 118.8(6) yes . . . C11 C12 C13 119.6(6) yes . . . N1 C13 C12 121.9(6) yes . . . S3 C29 F4 110.7(5) yes . . . S3 C29 F5 110.6(5) yes . . . S3 C29 F6 111.4(5) yes . . . F4 C29 F5 107.7(6) yes . . . F4 C29 F6 108.4(5) yes . . . F5 C29 F6 107.9(6) yes . . . S2 C33 F1 110.7(5) yes . . . S2 C33 F2 110.9(5) yes . . . S2 C33 F3 110.7(6) yes . . . F1 C33 F2 107.8(7) yes . . . F1 C33 F3 107.8(6) yes . . . F2 C33 F3 108.9(7) yes . . . S1 C1 H1A 108.329 no . . . S1 C1 H1B 108.320 no . . . C2 C1 H1A 108.336 no . . . C2 C1 H1B 108.334 no . . . H1A C1 H1B 107.425 no . . . C1 C2 H2A 107.969 no . . . C1 C2 H2B 107.971 no . . . C3 C2 H2A 107.973 no . . . C3 C2 H2B 107.961 no . . . H2A C2 H2B 107.234 no . . . N2 C3 H3A 108.128 no . . . N2 C3 H3B 108.134 no . . . C2 C3 H3A 108.127 no . . . C2 C3 H3B 108.129 no . . . H3A C3 H3B 107.306 no . . . N2 C4 H4A 108.458 no . . . N2 C4 H4B 108.455 no . . . C5 C4 H4A 108.449 no . . . C5 C4 H4B 108.441 no . . . H4A C4 H4B 107.482 no . . . C4 C5 H5A 107.993 no . . . C4 C5 H5B 107.990 no . . . C6 C5 H5A 107.998 no . . . C6 C5 H5B 107.997 no . . . H5A C5 H5B 107.239 no . . . S1 C6 H6A 109.158 no . . . S1 C6 H6B 109.153 no . . . C5 C6 H6A 109.152 no . . . C5 C6 H6B 109.159 no . . . H6A C6 H6B 107.876 no . . . N2 C7 H7A 109.004 no . . . N2 C7 H7B 109.005 no . . . C8 C7 H7A 109.012 no . . . C8 C7 H7B 109.017 no . . . H7A C7 H7B 107.790 no . . . C7 C8 H8A 109.325 no . . . C7 C8 H8B 109.331 no . . . C9 C8 H8A 109.327 no . . . C9 C8 H8B 109.336 no . . . H8A C8 H8B 107.978 no . . . C9 C10 H10 120.176 no . . . C11 C10 H10 120.170 no . . . C10 C11 H11 120.594 no . . . C12 C11 H11 120.596 no . . . C11 C12 H12 120.221 no . . . C13 C12 H12 120.209 no . . . N1 C13 H13 119.047 no . . . C12 C13 H13 119.051 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S1 Cu1 O1 S2 150.6(3) no . . . . O1 Cu1 S1 C1 -56.08(12) no . . . . O1 Cu1 S1 C6 -162.23(12) no . . . . S1 Cu1 O4 S3 -118.0(2) no . . . . O4 Cu1 S1 C1 -152.53(12) no . . . . O4 Cu1 S1 C6 101.31(12) no . . . . S1 Cu1 N2 C3 -64.3(3) no . . . . S1 Cu1 N2 C4 60.3(3) no . . . . S1 Cu1 N2 C7 -179.0(3) no . . . . N2 Cu1 S1 C1 53.82(14) no . . . . N2 Cu1 S1 C6 -52.33(14) no . . . . O1 Cu1 O4 S3 157.8(3) no . . . . O4 Cu1 O1 S2 -125.2(3) no . . . . O1 Cu1 N1 C9 140.2(4) no . . . . O1 Cu1 N1 C13 -45.5(3) no . . . . N1 Cu1 O1 S2 -37.7(3) no . . . . O1 Cu1 N2 C3 20.4(3) no . . . . O1 Cu1 N2 C4 145.0(3) no . . . . O1 Cu1 N2 C7 -94.4(3) no . . . . N2 Cu1 O1 S2 62.1(3) no . . . . O4 Cu1 N1 C9 -124.0(4) no . . . . O4 Cu1 N1 C13 50.3(3) no . . . . N1 Cu1 O4 S3 65.9(3) no . . . . O4 Cu1 N2 C3 -143.5(3) no . . . . O4 Cu1 N2 C4 -18.8(6) no . . . . O4 Cu1 N2 C7 101.8(4) no . . . . N2 Cu1 O4 S3 -37.5(5) no . . . . N1 Cu1 N2 C3 115.7(3) no . . . . N1 Cu1 N2 C4 -119.6(3) no . . . . N1 Cu1 N2 C7 1.0(3) no . . . . N2 Cu1 N1 C9 29.8(4) no . . . . N2 Cu1 N1 C13 -155.9(3) no . . . . Cu1 S1 C1 C2 -56.4(4) no . . . . Cu1 S1 C6 C5 4.2(4) no . . . . C1 S1 C6 C5 -102.5(4) no . . . . C6 S1 C1 C2 50.8(4) no . . . . O2 S2 O1 Cu1 -26.0(4) no . . . . O3 S2 O1 Cu1 111.1(4) no . . . . O1 S2 C33 F1 62.1(6) no . . . . O1 S2 C33 F2 -57.5(5) no . . . . O1 S2 C33 F3 -178.5(5) no . . . . C33 S2 O1 Cu1 -137.5(4) no . . . . O2 S2 C33 F1 -56.0(6) no . . . . O2 S2 C33 F2 -175.6(4) no . . . . O2 S2 C33 F3 63.4(6) no . . . . O3 S2 C33 F1 -179.7(5) no . . . . O3 S2 C33 F2 60.7(5) no . . . . O3 S2 C33 F3 -60.2(6) no . . . . O5 S3 O4 Cu1 -127.1(3) no . . . . O6 S3 O4 Cu1 10.1(4) no . . . . O4 S3 C29 F4 -179.1(4) no . . . . O4 S3 C29 F5 61.6(5) no . . . . O4 S3 C29 F6 -58.4(5) no . . . . C29 S3 O4 Cu1 121.4(3) no . . . . O5 S3 C29 F4 62.2(5) no . . . . O5 S3 C29 F5 -57.1(5) no . . . . O5 S3 C29 F6 -177.1(5) no . . . . O6 S3 C29 F4 -61.5(5) no . . . . O6 S3 C29 F5 179.3(4) no . . . . O6 S3 C29 F6 59.2(5) no . . . . Cu1 N1 C9 C8 -7.2(7) no . . . . Cu1 N1 C9 C10 174.5(3) no . . . . Cu1 N1 C13 C12 -174.6(4) no . . . . C9 N1 C13 C12 0.0(8) no . . . . C13 N1 C9 C8 178.5(4) no . . . . C13 N1 C9 C10 0.3(8) no . . . . Cu1 N2 C3 C2 73.5(5) no . . . . Cu1 N2 C4 C5 -11.9(6) no . . . . Cu1 N2 C7 C8 -49.8(5) no . . . . C3 N2 C4 C5 112.5(5) no . . . . C4 N2 C3 C2 -53.3(7) no . . . . C3 N2 C7 C8 -167.6(4) no . . . . C7 N2 C3 C2 -169.4(5) no . . . . C4 N2 C7 C8 74.7(5) no . . . . C7 N2 C4 C5 -133.1(5) no . . . . S1 C1 C2 C3 56.2(6) no . . . . C1 C2 C3 N2 -63.3(7) no . . . . N2 C4 C5 C6 -65.3(6) no . . . . C4 C5 C6 S1 64.2(6) no . . . . N2 C7 C8 C9 85.8(6) no . . . . C7 C8 C9 N1 -49.3(7) no . . . . C7 C8 C9 C10 128.9(6) no . . . . N1 C9 C10 C11 -0.6(8) no . . . . C8 C9 C10 C11 -178.7(5) no . . . . C9 C10 C11 C12 0.6(8) no . . . . C10 C11 C12 C13 -0.3(8) no . . . . C11 C12 C13 N1 0.0(9) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu1 O2 3.529(5) no . . Cu1 O6 3.094(4) no . . Cu1 C2 3.517(6) no . . Cu1 C5 3.059(6) no . . Cu1 C8 3.131(7) no . . S1 F6 3.563(5) no . . S1 C3 3.323(7) no . . S1 C4 3.345(8) no . . S2 N1 3.488(5) no . . S2 C13 3.367(6) no . . S3 N1 3.311(5) no . . S3 C13 3.520(6) no . . F1 O1 2.945(6) no . . F1 O2 2.919(6) no . . F1 C1 3.333(7) no . . F1 C2 3.479(7) no . . F1 C3 3.552(8) no . . F2 O1 2.908(7) no . . F2 O3 2.964(8) no . . F3 O2 2.992(7) no . . F3 O3 2.963(7) no . . F4 O5 2.986(6) no . . F4 O6 2.982(7) no . . F5 O4 2.958(6) no . . F5 O5 2.947(7) no . . F6 O4 2.930(6) no . . F6 O6 2.970(7) no . . F6 C5 3.591(9) no . . F6 C6 3.303(8) no . . O1 C1 3.149(6) no . . O1 C3 3.445(8) no . . O1 C13 3.172(7) no . . O2 N1 3.301(7) no . . O2 C3 3.411(7) no . . O2 C13 3.505(8) no . . O3 C13 3.333(8) no . . O4 C13 3.012(7) no . . O5 C13 3.567(8) no . . O6 N1 3.185(6) no . . O6 C5 3.467(7) no . . O6 C8 3.585(8) no . . O6 C9 3.430(7) no . . N1 C7 2.877(8) no . . N1 C11 2.773(7) no . . N2 C1 3.218(9) no . . N2 C6 3.217(8) no . . N2 C9 3.275(7) no . . C2 C4 2.992(9) no . . C2 C5 3.593(9) no . . C2 C6 3.189(9) no . . C3 C5 3.550(8) no . . C4 C8 3.094(8) no . . C9 C12 2.727(9) no . . C10 C13 2.714(10) no . . S1 O2 3.134(5) no . 4_555 F1 F4 2.949(7) no . 2_655 F1 O6 3.002(6) no . 2_655 F1 C11 3.429(7) no . 4_555 F2 F4 2.832(8) no . 2_555 F2 F5 3.018(6) no . 2_555 F2 C29 3.491(9) no . 2_555 F3 F5 3.231(7) no . 2_555 F3 F6 3.469(7) no . 4_554 F4 F1 2.949(7) no . 2_645 F4 F2 2.832(8) no . 2_545 F4 C6 3.471(7) no . 3_656 F5 F2 3.018(6) no . 2_545 F5 F3 3.231(7) no . 2_545 F5 C4 3.432(7) no . 1_455 F5 C5 3.319(8) no . 1_455 F6 F3 3.469(7) no . 4_555 F6 F6 3.217(6) no . 3_656 O1 C7 3.428(8) no . 1_455 O2 S1 3.134(5) no . 4_554 O2 C1 3.282(8) no . 4_554 O2 C6 3.148(9) no . 4_554 O3 C2 3.357(7) no . 4_454 O3 C4 3.421(7) no . 4_454 O3 C6 3.551(8) no . 4_454 O4 C7 3.478(8) no . 1_455 O4 C8 3.317(7) no . 1_455 O5 C10 3.494(9) no . 3_655 O5 C12 3.325(8) no . 3_555 O6 F1 3.002(6) no . 2_645 O6 C10 3.597(7) no . 3_655 O6 C11 3.222(8) no . 3_655 C1 O2 3.282(8) no . 4_555 C1 C11 3.568(8) no . 4_555 C2 O3 3.357(7) no . 4_655 C4 F5 3.432(7) no . 1_655 C4 O3 3.421(7) no . 4_655 C5 F5 3.319(8) no . 1_655 C6 F4 3.471(7) no . 3_656 C6 O2 3.148(9) no . 4_555 C6 O3 3.551(8) no . 4_655 C7 O1 3.428(8) no . 1_655 C7 O4 3.478(8) no . 1_655 C8 O4 3.317(7) no . 1_655 C10 O5 3.494(9) no . 3_655 C10 O6 3.597(7) no . 3_655 C10 C10 3.414(8) no . 3_655 C10 C11 3.462(8) no . 3_655 C11 F1 3.429(7) no . 4_554 C11 O6 3.222(8) no . 3_655 C11 C1 3.568(8) no . 4_554 C11 C10 3.462(8) no . 3_655 C12 O5 3.325(8) no . 3_555 C29 F2 3.491(9) no . 2_545 Cu1 H1A 3.3252 no . . Cu1 H3A 2.9153 no . . Cu1 H4A 3.5572 no . . Cu1 H5B 2.6973 no . . Cu1 H7B 3.1003 no . . Cu1 H8B 3.0670 no . . Cu1 H13 2.9051 no . . S1 H2B 3.0197 no . . S1 H3A 3.5899 no . . S1 H5B 2.9079 no . . S2 H1A 3.4465 no . . S2 H3A 3.0431 no . . S2 H13 3.0076 no . . S3 H5B 3.2791 no . . S3 H13 3.4963 no . . F1 H1A 2.4795 no . . F1 H2A 3.1763 no . . F1 H3A 2.7815 no . . F2 H1A 3.2634 no . . F6 H5B 3.0042 no . . F6 H6B 2.6902 no . . O1 H1A 2.5651 no . . O1 H3A 2.8390 no . . O1 H13 2.7019 no . . O2 H3A 2.4868 no . . O2 H7B 2.8235 no . . O2 H13 3.5339 no . . O3 H13 2.8067 no . . O4 H5B 3.2769 no . . O4 H13 2.7126 no . . O5 H13 3.5272 no . . O6 H5B 2.4806 no . . O6 H8B 2.8794 no . . N1 H7B 2.8058 no . . N1 H8A 3.2196 no . . N1 H8B 2.7284 no . . N1 H10 3.2305 no . . N1 H12 3.2452 no . . N2 H1A 3.5934 no . . N2 H2A 3.3889 no . . N2 H2B 2.7638 no . . N2 H5A 3.3801 no . . N2 H5B 2.7293 no . . N2 H6A 3.5156 no . . N2 H8A 3.3278 no . . N2 H8B 2.5830 no . . C1 H3A 2.7813 no . . C1 H3B 3.4024 no . . C1 H4B 3.5922 no . . C1 H6A 2.7089 no . . C1 H6B 3.5882 no . . C2 H4B 2.6234 no . . C2 H6A 2.8562 no . . C3 H1A 2.8328 no . . C3 H1B 3.4051 no . . C3 H4A 3.1618 no . . C3 H4B 2.4122 no . . C3 H7A 2.6498 no . . C3 H7B 2.4529 no . . C4 H2B 2.6389 no . . C4 H3A 3.3303 no . . C4 H3B 2.7292 no . . C4 H6A 2.7891 no . . C4 H6B 3.4145 no . . C4 H7A 2.5142 no . . C4 H7B 3.2836 no . . C4 H8B 2.7106 no . . C5 H2B 3.1501 no . . C5 H8B 3.2577 no . . C6 H1B 3.0518 no . . C6 H2B 2.7835 no . . C6 H4A 3.4096 no . . C6 H4B 2.7729 no . . C7 H3A 2.6199 no . . C7 H3B 2.4525 no . . C7 H4A 2.3520 no . . C7 H4B 2.9752 no . . C8 H4A 2.7011 no . . C8 H5B 3.5555 no . . C8 H10 2.7181 no . . C9 H7A 3.3168 no . . C9 H7B 2.5559 no . . C9 H11 3.2576 no . . C9 H13 3.1737 no . . C10 H7B 3.5578 no . . C10 H8A 2.5986 no . . C10 H8B 3.1100 no . . C10 H12 3.2292 no . . C11 H13 3.2269 no . . C12 H10 3.2277 no . . C13 H11 3.2374 no . . C33 H1A 3.1555 no . . C33 H3A 3.4556 no . . H1A H2A 2.3124 no . . H1A H2B 2.8421 no . . H1A H3A 2.6659 no . . H1B H2A 2.3306 no . . H1B H2B 2.3091 no . . H1B H6A 2.6943 no . . H2A H3A 2.3474 no . . H2A H3B 2.2855 no . . H2A H4B 3.3607 no . . H2B H3A 2.8416 no . . H2B H3B 2.3458 no . . H2B H4A 3.5234 no . . H2B H4B 2.0407 no . . H2B H6A 2.2365 no . . H3A H4B 3.3817 no . . H3A H7A 3.0556 no . . H3A H7B 2.3083 no . . H3B H4A 3.1996 no . . H3B H4B 2.4351 no . . H3B H7A 2.3411 no . . H3B H7B 2.5134 no . . H4A H5A 2.2796 no . . H4A H5B 2.3595 no . . H4A H7A 2.2178 no . . H4A H7B 3.3188 no . . H4A H8A 3.1355 no . . H4A H8B 2.2404 no . . H4B H5A 2.3639 no . . H4B H5B 2.8433 no . . H4B H6A 2.6033 no . . H4B H7A 2.8159 no . . H5A H6A 2.3817 no . . H5A H6B 2.3106 no . . H5B H6A 2.8588 no . . H5B H6B 2.3702 no . . H5B H8B 2.7881 no . . H7A H8A 2.2504 no . . H7A H8B 2.5352 no . . H7B H8A 2.5318 no . . H7B H8B 2.8553 no . . H8A H10 2.4157 no . . H8B H10 3.2902 no . . H10 H11 2.3393 no . . H11 H12 2.3319 no . . H12 H13 2.3166 no . . Cu1 H7A 3.5676 no . 1_455 S1 H4A 3.5637 no . 1_455 S1 H4B 3.5215 no . 1_455 S2 H7A 3.3906 no . 1_455 S3 H8A 3.4636 no . 1_455 S3 H10 3.3383 no . 3_655 S3 H11 3.5148 no . 3_655 F1 H11 2.7970 no . 4_555 F2 H3B 2.8393 no . 1_455 F2 H6A 3.4952 no . 4_454 F2 H11 3.4757 no . 4_555 F3 H5A 2.8519 no . 4_454 F3 H6B 3.4694 no . 4_554 F4 H3A 3.3170 no . 2_645 F4 H6A 3.3776 no . 3_656 F4 H6B 2.7111 no . 3_656 F5 H4A 2.6904 no . 1_455 F5 H5A 2.8549 no . 1_455 F5 H5B 3.1591 no . 1_455 F5 H8B 3.1086 no . 1_455 F6 H4A 3.5842 no . 1_455 F6 H6B 3.1846 no . 3_656 O1 H3B 3.4233 no . 1_455 O1 H7A 2.5009 no . 1_455 O1 H7B 3.5743 no . 1_455 O2 H1B 2.5909 no . 4_554 O2 H6A 2.8750 no . 4_554 O2 H6B 2.9894 no . 4_554 O3 H2B 2.3810 no . 4_454 O3 H4B 2.5267 no . 4_454 O3 H5A 3.5365 no . 4_454 O3 H6A 2.7080 no . 4_454 O3 H7A 3.2561 no . 1_455 O3 H7B 3.2247 no . 1_455 O4 H4A 2.6743 no . 1_455 O4 H7A 2.8150 no . 1_455 O4 H8A 2.8736 no . 1_455 O4 H8B 3.1640 no . 1_455 O5 H2A 3.4380 no . 2_645 O5 H8A 2.9990 no . 1_455 O5 H8B 3.2852 no . 1_455 O5 H10 2.6027 no . 3_655 O5 H12 2.5487 no . 3_555 O6 H10 3.1849 no . 3_655 O6 H11 2.4141 no . 3_655 N1 H1B 3.2350 no . 4_554 C7 H13 3.3301 no . 1_655 C8 H11 3.5729 no . 3_655 C8 H13 3.1785 no . 1_655 C9 H1B 3.0738 no . 4_554 C9 H11 3.4667 no . 3_655 C10 H1A 3.5452 no . 4_554 C10 H1B 3.0042 no . 4_554 C10 H2A 3.1183 no . 4_554 C10 H10 3.5522 no . 3_655 C11 H1A 3.1611 no . 4_554 C11 H1B 3.1126 no . 4_554 C11 H2A 3.5484 no . 4_554 C11 H8B 3.5866 no . 3_655 C11 H10 3.4101 no . 3_655 C12 H1A 3.4393 no . 4_554 C12 H1B 3.2559 no . 4_554 C12 H10 3.5736 no . 3_655 C13 H1B 3.3041 no . 4_554 C13 H8A 3.1041 no . 1_455 C29 H4A 3.4158 no . 1_455 C29 H6B 3.4569 no . 3_656 H1A C10 3.5452 no . 4_555 H1A C11 3.1611 no . 4_555 H1A C12 3.4393 no . 4_555 H1A H11 3.2350 no . 4_555 H1B O2 2.5909 no . 4_555 H1B N1 3.2350 no . 4_555 H1B C9 3.0738 no . 4_555 H1B C10 3.0042 no . 4_555 H1B C11 3.1126 no . 4_555 H1B C12 3.2559 no . 4_555 H1B C13 3.3041 no . 4_555 H1B H7B 2.9748 no . 4_555 H1B H10 3.4357 no . 4_555 H2A O5 3.4380 no . 2_655 H2A C10 3.1183 no . 4_555 H2A C11 3.5484 no . 4_555 H2A H10 2.8536 no . 4_555 H2A H12 3.0341 no . 4_655 H2B O3 2.3810 no . 4_655 H2B H7B 3.4233 no . 4_555 H3A F4 3.3170 no . 2_655 H3B F2 2.8393 no . 1_655 H3B O1 3.4233 no . 1_655 H4A S1 3.5637 no . 1_655 H4A F5 2.6904 no . 1_655 H4A F6 3.5842 no . 1_655 H4A O4 2.6743 no . 1_655 H4A C29 3.4158 no . 1_655 H4B S1 3.5215 no . 1_655 H4B O3 2.5267 no . 4_655 H5A F3 2.8519 no . 4_655 H5A F5 2.8549 no . 1_655 H5A O3 3.5365 no . 4_655 H5B F5 3.1591 no . 1_655 H6A F2 3.4952 no . 4_655 H6A F4 3.3776 no . 3_656 H6A O2 2.8750 no . 4_555 H6A O3 2.7080 no . 4_655 H6A H7B 3.2166 no . 4_555 H6B F3 3.4694 no . 4_555 H6B F4 2.7111 no . 3_656 H6B F6 3.1846 no . 3_656 H6B O2 2.9894 no . 4_555 H6B C29 3.4569 no . 3_656 H7A Cu1 3.5676 no . 1_655 H7A S2 3.3906 no . 1_655 H7A O1 2.5009 no . 1_655 H7A O3 3.2561 no . 1_655 H7A O4 2.8150 no . 1_655 H7A H13 2.7919 no . 1_655 H7B O1 3.5743 no . 1_655 H7B O3 3.2247 no . 1_655 H7B H1B 2.9748 no . 4_554 H7B H2B 3.4233 no . 4_554 H7B H6A 3.2166 no . 4_554 H7B H13 3.5031 no . 1_655 H8A S3 3.4636 no . 1_655 H8A O4 2.8736 no . 1_655 H8A O5 2.9990 no . 1_655 H8A C13 3.1041 no . 1_655 H8A H12 3.5047 no . 1_655 H8A H13 2.3451 no . 1_655 H8B F5 3.1086 no . 1_655 H8B O4 3.1640 no . 1_655 H8B O5 3.2852 no . 1_655 H8B C11 3.5866 no . 3_655 H8B H11 2.9898 no . 3_655 H10 S3 3.3383 no . 3_655 H10 O5 2.6027 no . 3_655 H10 O6 3.1849 no . 3_655 H10 C10 3.5522 no . 3_655 H10 C11 3.4101 no . 3_655 H10 C12 3.5736 no . 3_655 H10 H1B 3.4357 no . 4_554 H10 H2A 2.8536 no . 4_554 H10 H12 3.4129 no . 1_655 H11 S3 3.5148 no . 3_655 H11 F1 2.7970 no . 4_554 H11 F2 3.4757 no . 4_554 H11 O6 2.4141 no . 3_655 H11 C8 3.5729 no . 3_655 H11 C9 3.4667 no . 3_655 H11 H1A 3.2350 no . 4_554 H11 H8B 2.9898 no . 3_655 H12 O5 2.5487 no . 3_555 H12 H2A 3.0341 no . 4_454 H12 H8A 3.5047 no . 1_455 H12 H10 3.4129 no . 1_455 H13 C7 3.3301 no . 1_455 H13 C8 3.1785 no . 1_455 H13 H7A 2.7919 no . 1_455 H13 H7B 3.5031 no . 1_455 H13 H8A 2.3451 no . 1_455 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 959056'