# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Hideki Masuda' 'Yasuhiro Funahashi' 'Minoru Kubo' 'Shinich Kuwasako' 'Daisuke Nakane' 'Takashi Ogura' 'Tomohiro Ozawa' 'Michiharu Tsuge' _publ_contact_author_name 'Hideki Masuda' _publ_contact_author_email MASUDA.HIDEKI@NITECH.AC.JP _publ_section_title ; A Square Planar Ni(II) Complex with an N2S2 Donor Set Similar to the Active Center of Nickel-Containing Superoxide Dismutase and Its Reaction with Superoxide ; # Attachment 'CIF.cif' data_NiMe2BMEED _database_code_depnum_ccdc_archive 'CCDC 757339' #TrackingRef 'CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C12 H28 Cl2 N2 Ni O8 S2 ' _chemical_formula_moiety 'C12 H28 N2 Ni S2, 2(Cl O4) ' _chemical_formula_weight 522.09 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 17.864(4) _cell_length_b 8.569(2) _cell_length_c 13.909(3) _cell_angle_alpha 90.0000 _cell_angle_beta 107.176(3) _cell_angle_gamma 90.0000 _cell_volume 2034.2(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2882 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.705 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1088.00 _exptl_absorpt_coefficient_mu 1.463 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.824 _exptl_absorpt_correction_T_max 0.929 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 7832 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.986 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 15 _diffrn_ambient_temperature 173 #============================================================================== # 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 2297 _reflns_number_gt 1934 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.1452 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2297 _refine_ls_number_parameters 124 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0902P)^2^+6.7128P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 1.37 _refine_diff_density_min -0.46 _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) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ni Ni 0.339 1.112 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; 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 Ni(1) Ni 1.0000 0.30211(7) 0.7500 0.0216(2) Uani 1.00 2 d S . . Cl(2) Cl 1.14054(4) 0.15313(9) 1.01313(6) 0.0222(2) Uani 1.00 1 d . . . S(1) S 0.93274(5) 0.47399(10) 0.80785(7) 0.0248(2) Uani 1.00 1 d . . . O(1) O 1.1957(2) 0.0445(5) 0.9938(3) 0.0798(13) Uani 1.00 1 d . . . O(2) O 1.1244(2) 0.2753(4) 0.9431(2) 0.0629(11) Uani 1.00 1 d . . . O(3) O 1.1740(2) 0.2091(4) 1.1140(2) 0.0610(10) Uani 1.00 1 d . . . O(4) O 1.06986(18) 0.0684(4) 1.0076(2) 0.0491(8) Uani 1.00 1 d . . . N(1) N 0.95127(17) 0.1396(3) 0.8059(2) 0.0216(5) Uani 1.00 1 d . . . C(1) C 0.8637(2) 0.5555(5) 0.6972(3) 0.0404(9) Uani 1.00 1 d . . . C(2) C 0.8728(2) 0.3362(4) 0.8595(2) 0.0237(6) Uani 1.00 1 d . . . C(3) C 0.7907(2) 0.3982(4) 0.8453(3) 0.0375(9) Uani 1.00 1 d . . . C(4) C 0.9177(2) 0.3261(4) 0.9713(2) 0.0355(8) Uani 1.00 1 d . . . C(5) C 0.8711(2) 0.1826(4) 0.8038(2) 0.0250(7) Uani 1.00 1 d . . . C(6) C 0.9592(2) -0.0114(4) 0.7562(2) 0.0277(7) Uani 1.00 1 d . . . H(1) H 0.8921 0.5988 0.6529 0.049 Uiso 1.00 1 c R . . H(2) H 0.8336 0.6384 0.7172 0.049 Uiso 1.00 1 c R . . H(3) H 0.8280 0.4735 0.6615 0.049 Uiso 1.00 1 c R . . H(4) H 0.7598 0.3873 0.7745 0.045 Uiso 1.00 1 c R . . H(5) H 0.7935 0.5085 0.8645 0.045 Uiso 1.00 1 c R . . H(6) H 0.7658 0.3387 0.8876 0.045 Uiso 1.00 1 c R . . H(7) H 0.9187 0.4291 1.0023 0.043 Uiso 1.00 1 c R . . H(8) H 0.9714 0.2914 0.9792 0.043 Uiso 1.00 1 c R . . H(9) H 0.8916 0.2514 1.0042 0.043 Uiso 1.00 1 c R . . H(10) H 0.8484 0.0997 0.8361 0.030 Uiso 1.00 1 c R . . H(11) H 0.8379 0.1935 0.7332 0.030 Uiso 1.00 1 c R . . H(12) H 0.9190 -0.0196 0.6899 0.033 Uiso 1.00 1 c R . . H(13) H 0.9529 -0.1005 0.7985 0.033 Uiso 1.00 1 c R . . H(14) H 0.9801 0.1300 0.8732 0.026 Uiso 1.00 1 c 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 Ni(1) 0.0221(3) 0.0189(3) 0.0238(3) 0.0000 0.0066(2) 0.0000 Cl(2) 0.0203(3) 0.0279(4) 0.0177(4) -0.0068(2) 0.0047(2) -0.0005(2) S(1) 0.0263(4) 0.0226(4) 0.0262(4) -0.0007(3) 0.0085(3) -0.0020(3) O(1) 0.058(2) 0.086(3) 0.106(3) 0.014(2) 0.039(2) -0.020(2) O(2) 0.060(2) 0.070(2) 0.048(2) -0.0223(18) -0.0002(17) 0.0265(18) O(3) 0.088(2) 0.055(2) 0.0301(17) -0.0132(19) 0.0030(17) -0.0045(14) O(4) 0.0353(15) 0.0558(19) 0.052(2) -0.0102(14) 0.0066(14) 0.0186(15) N(1) 0.0253(13) 0.0193(12) 0.0187(14) -0.0002(10) 0.0041(10) 0.0003(10) C(1) 0.048(2) 0.041(2) 0.033(2) 0.0187(18) 0.0128(18) 0.0103(17) C(2) 0.0231(15) 0.0273(16) 0.0207(16) -0.0021(13) 0.0065(13) -0.0019(13) C(3) 0.0269(18) 0.036(2) 0.051(2) -0.0030(15) 0.0139(17) -0.0066(18) C(4) 0.046(2) 0.037(2) 0.0214(18) 0.0001(17) 0.0075(16) -0.0045(15) C(5) 0.0261(16) 0.0264(16) 0.0218(17) -0.0074(13) 0.0060(13) -0.0010(12) C(6) 0.0361(19) 0.0211(15) 0.0284(18) -0.0055(14) 0.0131(15) -0.0035(13) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # 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 Ni(1) S(1) 2.1981(10) yes . . Ni(1) S(1) 2.1981(10) yes . 2_756 Ni(1) N(1) 1.924(3) yes . . Ni(1) N(1) 1.924(3) yes . 2_756 Cl(2) O(1) 1.437(5) yes . . Cl(2) O(2) 1.401(3) yes . . Cl(2) O(3) 1.435(3) yes . . Cl(2) O(4) 1.439(3) yes . . S(1) C(1) 1.804(4) yes . . S(1) C(2) 1.874(3) yes . . N(1) C(5) 1.470(4) yes . . N(1) C(6) 1.494(4) yes . . C(2) C(3) 1.516(5) yes . . C(2) C(4) 1.528(4) yes . . C(2) C(5) 1.523(4) yes . . C(6) C(6) 1.517(5) yes . 2_756 N(1) H(14) 0.930 no . . C(1) H(1) 0.980 no . . C(1) H(2) 0.980 no . . C(1) H(3) 0.980 no . . C(3) H(4) 0.980 no . . C(3) H(5) 0.980 no . . C(3) H(6) 0.980 no . . C(4) H(7) 0.980 no . . C(4) H(8) 0.980 no . . C(4) H(9) 0.980 no . . C(5) H(10) 0.990 no . . C(5) H(11) 0.990 no . . C(6) H(12) 0.990 no . . C(6) H(13) 0.990 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 S(1) Ni(1) S(1) 95.85(4) yes . . 2_756 S(1) Ni(1) N(1) 88.60(9) yes . . . S(1) Ni(1) N(1) 173.97(8) yes . . 2_756 S(1) Ni(1) N(1) 173.97(8) yes 2_756 . . S(1) Ni(1) N(1) 88.60(9) yes 2_756 . 2_756 N(1) Ni(1) N(1) 87.26(13) yes . . 2_756 O(1) Cl(2) O(2) 111.4(2) yes . . . O(1) Cl(2) O(3) 106.8(2) yes . . . O(1) Cl(2) O(4) 107.6(2) yes . . . O(2) Cl(2) O(3) 111.8(2) yes . . . O(2) Cl(2) O(4) 110.1(2) yes . . . O(3) Cl(2) O(4) 109.1(2) yes . . . Ni(1) S(1) C(1) 104.89(16) yes . . . Ni(1) S(1) C(2) 98.87(11) yes . . . C(1) S(1) C(2) 104.27(18) yes . . . Ni(1) N(1) C(5) 111.4(2) yes . . . Ni(1) N(1) C(6) 108.9(2) yes . . . C(5) N(1) C(6) 115.6(2) yes . . . S(1) C(2) C(3) 111.7(2) yes . . . S(1) C(2) C(4) 103.8(2) yes . . . S(1) C(2) C(5) 106.1(2) yes . . . C(3) C(2) C(4) 110.4(3) yes . . . C(3) C(2) C(5) 111.3(2) yes . . . C(4) C(2) C(5) 113.2(2) yes . . . N(1) C(5) C(2) 109.5(2) yes . . . N(1) C(6) C(6) 106.2(2) yes . . 2_756 Ni(1) N(1) H(14) 106.8 no . . . C(5) N(1) H(14) 106.8 no . . . C(6) N(1) H(14) 106.8 no . . . S(1) C(1) H(1) 109.5 no . . . S(1) C(1) H(2) 109.5 no . . . S(1) C(1) H(3) 109.5 no . . . H(1) C(1) H(2) 109.5 no . . . H(1) C(1) H(3) 109.5 no . . . H(2) C(1) H(3) 109.5 no . . . C(2) C(3) H(4) 109.5 no . . . C(2) C(3) H(5) 109.5 no . . . C(2) C(3) H(6) 109.5 no . . . H(4) C(3) H(5) 109.5 no . . . H(4) C(3) H(6) 109.5 no . . . H(5) C(3) H(6) 109.5 no . . . C(2) C(4) H(7) 109.5 no . . . C(2) C(4) H(8) 109.5 no . . . C(2) C(4) H(9) 109.5 no . . . H(7) C(4) H(8) 109.5 no . . . H(7) C(4) H(9) 109.5 no . . . H(8) C(4) H(9) 109.5 no . . . N(1) C(5) H(10) 109.8 no . . . N(1) C(5) H(11) 109.8 no . . . C(2) C(5) H(10) 109.8 no . . . C(2) C(5) H(11) 109.8 no . . . H(10) C(5) H(11) 108.2 no . . . N(1) C(6) H(12) 110.5 no . . . N(1) C(6) H(13) 110.5 no . . . C(6) C(6) H(12) 110.5 no 2_756 . . C(6) C(6) H(13) 110.5 no 2_756 . . H(12) C(6) H(13) 108.7 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 S(1) Ni(1) S(1) C(1) 72.57(16) ? . . 2_756 2_756 S(1) Ni(1) S(1) C(2) -179.99(7) ? . . 2_756 2_756 S(1) Ni(1) S(1) C(1) 72.57(16) ? 2_756 . . . S(1) Ni(1) S(1) C(2) -179.99(9) ? 2_756 . . . S(1) Ni(1) N(1) C(5) 32.4(2) ? . . . . S(1) Ni(1) N(1) C(6) 161.14(18) ? . . . . N(1) Ni(1) S(1) C(1) -111.50(17) ? . . . . N(1) Ni(1) S(1) C(2) -4.07(12) ? . . . . S(1) Ni(1) N(1) C(5) 32.4(2) ? 2_756 . 2_756 2_756 S(1) Ni(1) N(1) C(6) 161.14(18) ? 2_756 . 2_756 2_756 N(1) Ni(1) S(1) C(1) -111.50(17) ? 2_756 . 2_756 2_756 N(1) Ni(1) S(1) C(2) -4.07(12) ? 2_756 . 2_756 2_756 N(1) Ni(1) N(1) C(5) -143.2(2) ? . . 2_756 2_756 N(1) Ni(1) N(1) C(6) -14.47(19) ? . . 2_756 2_756 N(1) Ni(1) N(1) C(5) -143.2(2) ? 2_756 . . . N(1) Ni(1) N(1) C(6) -14.47(19) ? 2_756 . . . Ni(1) S(1) C(2) C(3) -143.9(2) ? . . . . Ni(1) S(1) C(2) C(4) 97.1(2) ? . . . . Ni(1) S(1) C(2) C(5) -22.5(2) ? . . . . C(1) S(1) C(2) C(3) -36.0(3) ? . . . . C(1) S(1) C(2) C(4) -154.9(2) ? . . . . C(1) S(1) C(2) C(5) 85.5(2) ? . . . . Ni(1) N(1) C(5) C(2) -56.5(3) ? . . . . Ni(1) N(1) C(6) C(6) 39.5(2) ? . . . 2_756 C(5) N(1) C(6) C(6) 165.8(2) ? . . . 2_756 C(6) N(1) C(5) C(2) 178.5(2) ? . . . . S(1) C(2) C(5) N(1) 49.3(3) ? . . . . C(3) C(2) C(5) N(1) 171.0(3) ? . . . . C(4) C(2) C(5) N(1) -63.9(4) ? . . . . N(1) C(6) C(6) N(1) -51.0(3) ? . . 2_756 2_756 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 Ni(1) O(2) 2.946(3) ? . . Ni(1) O(2) 2.946(3) ? . 2_756 O(1) O(2) 3.437(5) ? . 7_757 O(1) C(1) 3.568(5) ? . 8_555 O(1) C(3) 3.286(7) ? . 5_545 O(2) Ni(1) 2.946(3) ? . . O(2) O(1) 3.437(5) ? . 7_757 O(2) N(1) 3.328(4) ? . . O(2) N(1) 3.522(4) ? . 2_756 O(2) C(1) 3.141(6) ? . 2_756 O(2) C(5) 3.548(5) ? . 2_756 O(3) C(1) 3.531(6) ? . 3_767 O(3) C(3) 3.440(5) ? . 3_767 O(3) C(3) 3.403(5) ? . 8_555 O(4) O(4) 2.708(4) ? . 3_757 O(4) N(1) 3.037(3) ? . . O(4) N(1) 3.260(4) ? . 3_757 O(4) C(4) 3.423(5) ? . . O(4) C(4) 3.395(5) ? . 3_757 O(4) C(5) 3.315(4) ? . 3_757 O(4) C(6) 3.538(4) ? . . O(4) C(6) 3.508(5) ? . 3_757 N(1) O(2) 3.328(4) ? . . N(1) O(2) 3.522(4) ? . 2_756 N(1) O(4) 3.037(3) ? . . N(1) O(4) 3.260(4) ? . 3_757 C(1) O(1) 3.568(5) ? . 8_454 C(1) O(2) 3.141(6) ? . 2_756 C(1) O(3) 3.531(6) ? . 3_767 C(3) O(1) 3.286(7) ? . 5_455 C(3) O(3) 3.440(5) ? . 3_767 C(3) O(3) 3.403(5) ? . 8_454 C(4) O(4) 3.423(5) ? . . C(4) O(4) 3.395(5) ? . 3_757 C(5) O(2) 3.548(5) ? . 2_756 C(5) O(4) 3.315(4) ? . 3_757 C(6) O(4) 3.538(4) ? . . C(6) O(4) 3.508(5) ? . 3_757 Cl(2) H(3) 3.545 ? . 8_555 Cl(2) H(5) 3.393 ? . 3_767 Cl(2) H(8) 3.148 ? . . Cl(2) H(9) 3.510 ? . 3_757 Cl(2) H(10) 2.981 ? . 3_757 Cl(2) H(11) 3.576 ? . 2_756 Cl(2) H(12) 3.086 ? . 2_756 Cl(2) H(13) 3.526 ? . 3_757 Cl(2) H(14) 2.957 ? . . S(1) H(7) 3.250 ? . 3_767 S(1) H(8) 3.571 ? . 3_767 O(1) H(3) 2.792 ? . 8_555 O(1) H(5) 2.871 ? . 5_545 O(1) H(6) 2.821 ? . 5_545 O(1) H(9) 2.981 ? . 3_757 O(1) H(10) 2.973 ? . 3_757 O(1) H(11) 3.293 ? . 2_756 O(1) H(12) 2.818 ? . 2_756 O(2) H(1) 3.053 ? . 2_756 O(2) H(3) 2.541 ? . 2_756 O(2) H(5) 3.229 ? . 3_767 O(2) H(7) 2.817 ? . 3_767 O(2) H(8) 2.925 ? . . O(2) H(11) 2.816 ? . 2_756 O(2) H(12) 3.093 ? . 2_756 O(2) H(14) 2.768 ? . . O(3) H(2) 2.726 ? . 3_767 O(3) H(3) 3.062 ? . 8_555 O(3) H(4) 2.449 ? . 8_555 O(3) H(5) 2.486 ? . 3_767 O(3) H(10) 2.794 ? . 3_757 O(3) H(11) 3.025 ? . 8_555 O(3) H(13) 3.020 ? . 3_757 O(4) H(8) 2.548 ? . . O(4) H(8) 3.188 ? . 3_757 O(4) H(9) 3.537 ? . . O(4) H(9) 2.842 ? . 3_757 O(4) H(10) 2.656 ? . 3_757 O(4) H(12) 2.912 ? . 2_756 O(4) H(13) 3.365 ? . . O(4) H(13) 2.857 ? . 3_757 O(4) H(14) 2.138 ? . . O(4) H(14) 2.704 ? . 3_757 C(1) H(6) 3.320 ? . 6_656 C(1) H(7) 3.147 ? . 4_564 C(1) H(9) 3.315 ? . 4_564 C(1) H(13) 3.448 ? . 1_565 C(3) H(2) 3.082 ? . 6_646 C(3) H(10) 3.438 ? . 6_656 C(3) H(11) 3.376 ? . 6_656 C(4) H(1) 2.771 ? . 4_565 C(4) H(7) 3.528 ? . 3_767 C(5) H(4) 3.400 ? . 6_646 C(5) H(5) 3.505 ? . 6_646 H(1) O(2) 3.053 ? . 2_756 H(1) C(4) 2.771 ? . 4_564 H(1) H(6) 3.399 ? . 6_656 H(1) H(7) 2.293 ? . 4_564 H(1) H(8) 3.279 ? . 4_564 H(1) H(9) 2.432 ? . 4_564 H(1) H(12) 3.323 ? . 1_565 H(1) H(13) 3.260 ? . 1_565 H(2) O(3) 2.726 ? . 3_767 H(2) C(3) 3.082 ? . 6_656 H(2) H(4) 2.731 ? . 6_656 H(2) H(6) 2.587 ? . 6_656 H(2) H(9) 3.544 ? . 4_564 H(2) H(10) 3.131 ? . 6_656 H(2) H(11) 3.366 ? . 6_656 H(2) H(12) 3.377 ? . 1_565 H(2) H(13) 3.067 ? . 1_565 H(3) Cl(2) 3.545 ? . 8_454 H(3) O(1) 2.792 ? . 8_454 H(3) O(2) 2.541 ? . 2_756 H(3) O(3) 3.062 ? . 8_454 H(3) H(6) 3.520 ? . 6_656 H(3) H(7) 3.217 ? . 4_564 H(3) H(10) 3.341 ? . 6_656 H(4) O(3) 2.449 ? . 8_454 H(4) C(5) 3.400 ? . 6_656 H(4) H(2) 2.731 ? . 6_646 H(4) H(10) 2.768 ? . 6_656 H(4) H(11) 3.136 ? . 6_656 H(4) H(12) 3.468 ? . 6_656 H(5) Cl(2) 3.393 ? . 3_767 H(5) O(1) 2.871 ? . 5_455 H(5) O(2) 3.229 ? . 3_767 H(5) O(3) 2.486 ? . 3_767 H(5) C(5) 3.505 ? . 6_656 H(5) H(10) 3.262 ? . 6_656 H(5) H(11) 2.826 ? . 6_656 H(6) O(1) 2.821 ? . 5_455 H(6) C(1) 3.320 ? . 6_646 H(6) H(1) 3.399 ? . 6_646 H(6) H(2) 2.587 ? . 6_646 H(6) H(3) 3.520 ? . 6_646 H(6) H(12) 3.382 ? . 6_656 H(7) S(1) 3.250 ? . 3_767 H(7) O(2) 2.817 ? . 3_767 H(7) C(1) 3.147 ? . 4_565 H(7) C(4) 3.528 ? . 3_767 H(7) H(1) 2.293 ? . 4_565 H(7) H(3) 3.217 ? . 4_565 H(7) H(7) 3.166 ? . 3_767 H(7) H(8) 3.059 ? . 3_767 H(8) Cl(2) 3.148 ? . . H(8) S(1) 3.571 ? . 3_767 H(8) O(2) 2.925 ? . . H(8) O(4) 2.548 ? . . H(8) O(4) 3.188 ? . 3_757 H(8) H(1) 3.279 ? . 4_565 H(8) H(7) 3.059 ? . 3_767 H(8) H(13) 3.405 ? . 3_757 H(9) Cl(2) 3.510 ? . 3_757 H(9) O(1) 2.981 ? . 3_757 H(9) O(4) 3.537 ? . . H(9) O(4) 2.842 ? . 3_757 H(9) C(1) 3.315 ? . 4_565 H(9) H(1) 2.432 ? . 4_565 H(9) H(2) 3.544 ? . 4_565 H(9) H(12) 3.180 ? . 4_555 H(9) H(13) 3.524 ? . 3_757 H(10) Cl(2) 2.981 ? . 3_757 H(10) O(1) 2.973 ? . 3_757 H(10) O(3) 2.794 ? . 3_757 H(10) O(4) 2.656 ? . 3_757 H(10) C(3) 3.438 ? . 6_646 H(10) H(2) 3.131 ? . 6_646 H(10) H(3) 3.341 ? . 6_646 H(10) H(4) 2.768 ? . 6_646 H(10) H(5) 3.262 ? . 6_646 H(11) Cl(2) 3.576 ? . 2_756 H(11) O(1) 3.293 ? . 2_756 H(11) O(2) 2.816 ? . 2_756 H(11) O(3) 3.025 ? . 8_454 H(11) C(3) 3.376 ? . 6_646 H(11) H(2) 3.366 ? . 6_646 H(11) H(4) 3.136 ? . 6_646 H(11) H(5) 2.826 ? . 6_646 H(12) Cl(2) 3.086 ? . 2_756 H(12) O(1) 2.818 ? . 2_756 H(12) O(2) 3.093 ? . 2_756 H(12) O(4) 2.912 ? . 2_756 H(12) H(1) 3.323 ? . 1_545 H(12) H(2) 3.377 ? . 1_545 H(12) H(4) 3.468 ? . 6_646 H(12) H(6) 3.382 ? . 6_646 H(12) H(9) 3.180 ? . 4_554 H(13) Cl(2) 3.526 ? . 3_757 H(13) O(3) 3.020 ? . 3_757 H(13) O(4) 3.365 ? . . H(13) O(4) 2.857 ? . 3_757 H(13) C(1) 3.448 ? . 1_545 H(13) H(1) 3.260 ? . 1_545 H(13) H(2) 3.067 ? . 1_545 H(13) H(8) 3.405 ? . 3_757 H(13) H(9) 3.524 ? . 3_757 H(14) Cl(2) 2.957 ? . . H(14) O(2) 2.768 ? . . H(14) O(4) 2.138 ? . . H(14) O(4) 2.704 ? . 3_757 #============================================================================== # 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 #==============================================================================