#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/50/57/1505704.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1505704 loop_ _publ_author_name 'Akutagawa, Tomoyuki' 'Motokizawa, Takeshi' 'Matsuura, Kazumasa' 'Nishihara, Sadafumi' 'Noro, Shin-ichiro' 'Nakamura, Takayoshi' _publ_section_title ; Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2. ; _journal_issue 12 _journal_name_full 'The journal of physical chemistry. B' _journal_page_first 5897 _journal_page_last 5904 _journal_volume 110 _journal_year 2006 _chemical_formula_moiety 'C22 H32 K O8 Ni S10 ' _chemical_formula_sum 'C22 H32 K Ni O8 S10' _chemical_formula_weight 842.89 _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.0000 _cell_angle_beta 92.61(4) _cell_angle_gamma 90.0000 _cell_formula_units_Z 2 _cell_length_a 10.472(16) _cell_length_b 11.584(14) _cell_length_c 14.494(15) _cell_measurement_reflns_used 102801 _cell_measurement_temperature 296.1 _cell_measurement_theta_max 26.8 _cell_measurement_theta_min 2.9 _cell_volume 1756(4) _computing_cell_refinement PROCESS-AUTO _computing_data_collection PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_publication_material 'CrystalStructure 3.7.0' _computing_structure_refinement SHELXL _computing_structure_solution 'DIRDIF99 (PATTY)' _diffrn_detector_area_resol_mean 10.00 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 14386 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_theta_max 27.49 _exptl_absorpt_coefficient_mu 1.306 _exptl_absorpt_correction_T_max 0.893 _exptl_absorpt_correction_T_min 0.573 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.594 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 870.00 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _refine_diff_density_max 0.41 _refine_diff_density_min -0.42 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 103 _refine_ls_number_reflns 2104 _refine_ls_R_factor_gt 0.0423 _refine_ls_shift/su_max 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0744P)^2^+1.9353P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1385 _reflns_number_gt 1700 _reflns_number_total 2104 _reflns_threshold_expression F^2^>2.0\s(F^2^) _[local]_cod_data_source_file jp055574asi20060118_095428.cif _[local]_cod_data_source_block '_KClO' _[local]_cod_chemical_formula_sum_orig 'C22 H32 K O8 Ni S10 ' _cod_database_code 1505704 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,-Z 3 -X,-Y,-Z 4 +X,-Y,+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,+Z 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 Ni(1) Ni 0.0000 0.0000 0.5000 0.0416(2) Uani 1.00 4 d S K(1) K 0.0000 0.0000 0.0000 0.0802(5) Uani 1.00 4 d S S(1) S 0.13294(6) 0.13561(6) 0.46766(6) 0.0576(2) Uani 1.00 1 d . S(2) S 0.39541(8) 0.12454(6) 0.38723(6) 0.0612(2) Uani 1.00 1 d . S(3) S 0.61205(13) 0.0000 0.30703(12) 0.0902(5) Uani 1.00 2 d S O(1) O -0.0152(4) 0.1204(4) 0.1605(2) 0.1248(14) Uani 1.00 1 d . O(2) O 0.2146(5) 0.1240(5) 0.0702(3) 0.159(2) Uani 1.00 1 d . C(1) C 0.2610(2) 0.0585(2) 0.43028(17) 0.0453(6) Uani 1.00 1 d . C(2) C 0.4739(4) 0.0000 0.3577(2) 0.0541(9) Uani 1.00 2 d S C(3) C -0.0620(11) 0.0514(7) 0.2302(5) 0.206(4) Uani 1.00 1 d . C(4) C 0.0800(10) 0.1851(9) 0.1938(7) 0.185(4) Uani 1.00 1 d . C(5) C 0.1651(17) 0.2034(13) 0.1335(8) 0.291(10) Uani 1.00 1 d . C(6) C 0.3183(8) 0.0605(11) 0.0799(10) 0.270(9) Uani 1.00 1 d . H(1) H -0.0160 0.0746 0.2868 0.248 Uiso 1.00 1 c R H(2) H -0.1502 0.0746 0.2365 0.248 Uiso 1.00 1 c R H(3) H 0.0464 0.2586 0.2137 0.222 Uiso 1.00 1 c R H(4) H 0.1201 0.1473 0.2473 0.222 Uiso 1.00 1 c R H(5) H 0.2390 0.2333 0.1685 0.350 Uiso 1.00 1 c R H(6) H 0.1321 0.2671 0.0961 0.350 Uiso 1.00 1 c R H(7) H 0.3610 0.0840 0.1377 0.324 Uiso 1.00 1 c R H(8) H 0.3734 0.0840 0.0313 0.324 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) 0.0388(3) 0.0426(3) 0.0442(3) 0.0000 0.0092(2) 0.0000 K(1) 0.0777(11) 0.1138(14) 0.0482(7) 0.0000 -0.0082(6) 0.0000 S(1) 0.0519(4) 0.0426(4) 0.0802(5) -0.0037(2) 0.0246(3) -0.0098(3) S(2) 0.0526(4) 0.0534(4) 0.0796(5) -0.0113(3) 0.0257(3) -0.0094(3) S(3) 0.0609(8) 0.0888(10) 0.1251(12) 0.0000 0.0489(8) 0.0000 O(1) 0.116(3) 0.138(3) 0.118(2) 0.034(2) -0.019(2) -0.038(2) O(2) 0.114(3) 0.205(6) 0.156(4) -0.059(3) 0.003(3) 0.051(4) C(1) 0.0429(14) 0.0480(14) 0.0458(13) -0.0034(11) 0.0092(10) -0.0044(11) C(2) 0.047(2) 0.062(2) 0.054(2) 0.0000 0.0090(17) 0.0000 C(3) 0.291(11) 0.181(10) 0.159(5) 0.022(7) 0.144(6) 0.026(5) C(4) 0.187(9) 0.164(7) 0.198(9) 0.035(7) -0.042(7) -0.101(7) C(5) 0.40(2) 0.261(15) 0.228(12) -0.157(15) 0.141(13) -0.157(12) C(6) 0.087(5) 0.34(2) 0.376(15) -0.069(8) -0.028(7) 0.166(15) 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) ; 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) ; Ni Ni 0.339 1.112 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; K K 0.200 0.250 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 S(1) Ni(1) S(1) 86.93(2) . 55602 S(1) Ni(1) S(1) 180.00(4) . 55603 S(1) Ni(1) S(1) 93.07(2) . 55504 S(1) Ni(1) S(1) 93.07(2) 55602 55603 S(1) Ni(1) S(1) 180.00(4) 55602 55504 S(1) Ni(1) S(1) 86.93(2) 55603 55504 O(1) K(1) O(1) 118.40(13) . 55502 O(1) K(1) O(1) 0(440) . 55503 O(1) K(1) O(1) 61.60(14) . 55504 O(1) K(1) O(2) 60.48(15) . . O(1) K(1) O(2) 88.32(15) . 55502 O(1) K(1) O(2) 119.52(15) . 55503 O(1) K(1) O(2) 91.68(15) . 55504 O(1) K(1) O(1) 61.60(14) 55502 55503 O(1) K(1) O(1) 0(440) 55502 55504 O(1) K(1) O(2) 88.32(15) 55502 . O(1) K(1) O(2) 60.48(15) 55502 55502 O(1) K(1) O(2) 91.68(15) 55502 55503 O(1) K(1) O(2) 119.52(15) 55502 55504 O(1) K(1) O(1) 118.40(14) 55503 55504 O(1) K(1) O(2) 119.52(15) 55503 . O(1) K(1) O(2) 91.68(15) 55503 55502 O(1) K(1) O(2) 60.48(15) 55503 55503 O(1) K(1) O(2) 88.32(15) 55503 55504 O(1) K(1) O(2) 91.68(15) 55504 . O(1) K(1) O(2) 119.52(15) 55504 55502 O(1) K(1) O(2) 88.32(15) 55504 55503 O(1) K(1) O(2) 60.48(15) 55504 55504 O(2) K(1) O(2) 118.70(19) . 55502 O(2) K(1) O(2) 180.0(2) . 55503 O(2) K(1) O(2) 61.30(19) . 55504 O(2) K(1) O(2) 61.30(19) 55502 55503 O(2) K(1) O(2) 180.0(2) 55502 55504 O(2) K(1) O(2) 118.70(19) 55503 55504 Ni(1) S(1) C(1) 102.11(10) . . C(1) S(2) C(2) 97.12(16) . . K(1) O(1) C(3) 111.2(4) . . K(1) O(1) C(4) 122.0(5) . . C(3) O(1) C(4) 110.2(6) . . K(1) O(2) C(5) 104.8(7) . . K(1) O(2) C(6) 113.2(6) . . C(5) O(2) C(6) 128.3(9) . . S(1) C(1) S(2) 122.65(17) . . S(1) C(1) C(1) 121.3(2) . 55504 S(2) C(1) C(1) 116.0(2) . 55504 S(2) C(2) S(2) 113.6(2) . 55504 S(2) C(2) S(3) 123.19(12) . . S(2) C(2) S(3) 123.19(12) 55504 . O(1) C(3) C(3) 125.0(8) . 55504 O(1) C(4) C(5) 112.2(10) . . O(2) C(5) C(4) 128.0(13) . . O(2) C(6) C(6) 124.1(8) . 55504 O(1) C(3) H(1) 106.1 . . O(1) C(3) H(2) 106.1 . . C(3) C(3) H(1) 106.1 55504 . C(3) C(3) H(2) 106.1 55504 . H(1) C(3) H(2) 106.3 . . O(1) C(4) H(3) 109.2 . . O(1) C(4) H(4) 109.2 . . C(5) C(4) H(3) 109.2 . . C(5) C(4) H(4) 109.2 . . H(3) C(4) H(4) 107.9 . . O(2) C(5) H(5) 105.3 . . O(2) C(5) H(6) 105.3 . . C(4) C(5) H(5) 105.3 . . C(4) C(5) H(6) 105.3 . . H(5) C(5) H(6) 106.0 . . O(2) C(6) H(7) 106.3 . . O(2) C(6) H(8) 106.3 . . C(6) C(6) H(7) 106.3 55504 . C(6) C(6) H(8) 106.3 55504 . H(7) C(6) H(8) 106.4 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ni(1) S(1) 2.1645(7) . Ni(1) S(1) 2.1645(7) 55602 Ni(1) S(1) 2.1645(7) 55603 Ni(1) S(1) 2.1645(7) 55504 K(1) O(1) 2.723(4) . K(1) O(1) 2.723(4) 55502 K(1) O(1) 2.723(4) 55503 K(1) O(1) 2.723(4) 55504 K(1) O(2) 2.818(5) . K(1) O(2) 2.818(5) 55502 K(1) O(2) 2.818(5) 55503 K(1) O(2) 2.818(5) 55504 S(1) C(1) 1.719(2) . S(2) C(1) 1.743(2) . S(2) C(2) 1.724(2) . S(3) C(2) 1.652(4) . O(1) C(3) 1.394(10) . O(1) C(4) 1.322(11) . O(2) C(5) 1.414(16) . O(2) C(6) 1.315(12) . C(1) C(1) 1.356(4) 55504 C(3) C(3) 1.190(12) 55504 C(4) C(5) 1.293(19) . C(6) C(6) 1.401(18) 55504 C(3) H(1) 0.970 . C(3) H(2) 0.970 . C(4) H(3) 0.970 . C(4) H(4) 0.970 . C(5) H(5) 0.970 . C(5) H(6) 0.970 . C(6) H(7) 0.970 . C(6) H(8) 0.970 . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 S(1) S(2) 3.5055(11) 55607 S(2) S(1) 3.5055(11) 55607 Ni(1) H(1) 3.206 . Ni(1) H(1) 3.206 55602 Ni(1) H(1) 3.206 55603 Ni(1) H(1) 3.206 55504 S(1) H(1) 3.071 . S(1) H(4) 3.193 . S(2) H(3) 3.320 55508 S(2) H(4) 3.458 . S(3) H(2) 2.868 65501 S(3) H(2) 2.868 65504 S(3) H(3) 3.169 54505 S(3) H(3) 3.169 55508 O(1) H(5) 3.088 45508 O(2) H(6) 3.214 55507 C(1) H(1) 3.496 . C(1) H(4) 3.147 . C(2) H(3) 3.591 54505 C(2) H(3) 3.591 55508 C(2) H(7) 3.488 . C(2) H(7) 3.488 55504 C(3) H(5) 3.346 45508 C(4) H(7) 3.593 45508 C(5) H(2) 3.511 55508 C(5) H(8) 3.442 55507 C(6) H(6) 3.300 55507 H(1) Ni(1) 3.206 . H(1) S(1) 3.071 . H(1) C(1) 3.496 . H(2) S(3) 2.868 45501 H(2) C(5) 3.511 45508 H(2) H(5) 2.677 45508 H(2) H(6) 3.504 45508 H(3) S(2) 3.320 45508 H(3) S(3) 3.169 45505 H(3) C(2) 3.591 45505 H(3) H(5) 3.257 45508 H(3) H(7) 2.849 45508 H(4) S(1) 3.193 . H(4) S(2) 3.458 . H(4) C(1) 3.147 . H(5) O(1) 3.088 55508 H(5) C(3) 3.346 55508 H(5) H(2) 2.677 55508 H(5) H(3) 3.257 55508 H(6) O(2) 3.214 55507 H(6) C(6) 3.300 55507 H(6) H(2) 3.504 55508 H(6) H(7) 3.400 45508 H(6) H(8) 2.526 55507 H(6) H(8) 3.311 45508 H(7) C(2) 3.488 . H(7) C(4) 3.593 55508 H(7) H(3) 2.849 55508 H(7) H(6) 3.400 55508 H(8) C(5) 3.442 55507 H(8) H(6) 2.526 55507 H(8) H(6) 3.311 55508 H(8) H(8) 2.841 65502 H(8) H(8) 3.443 65503 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(1) Ni(1) S(1) C(1) -177.12(9) . 55602 55602 S(1) Ni(1) S(1) C(1) -177.12(9) 55602 . . S(1) Ni(1) S(1) C(1) -2.88(9) . 55504 55504 S(1) Ni(1) S(1) C(1) 2.88(9) 55504 . . S(1) Ni(1) S(1) C(1) -2.88(9) 55602 55603 55603 S(1) Ni(1) S(1) C(1) 2.88(9) 55603 55602 55602 S(1) Ni(1) S(1) C(1) 177.12(9) 55603 55504 55504 S(1) Ni(1) S(1) C(1) 177.12(9) 55504 55603 55603 O(1) K(1) O(1) C(3) 161.3(5) . 55502 55502 O(1) K(1) O(1) C(4) -66.0(6) . 55502 55502 O(1) K(1) O(1) C(3) 161.3(5) 55502 . . O(1) K(1) O(1) C(4) -66.0(6) 55502 . . O(1) K(1) O(1) C(3) 18.7(5) . 55504 55504 O(1) K(1) O(1) C(4) -114.0(6) . 55504 55504 O(1) K(1) O(1) C(3) -18.7(5) 55504 . . O(1) K(1) O(1) C(4) 114.0(6) 55504 . . O(1) K(1) O(2) C(5) -18.3(6) . . . O(1) K(1) O(2) C(6) 126.0(7) . . . O(2) K(1) O(1) C(3) -128.9(6) . . . O(2) K(1) O(1) C(4) 3.8(6) . . . O(1) K(1) O(2) C(5) 106.0(6) . 55502 55502 O(1) K(1) O(2) C(6) -109.7(7) . 55502 55502 O(2) K(1) O(1) C(3) 106.5(5) 55502 . . O(2) K(1) O(1) C(4) -120.8(6) 55502 . . O(1) K(1) O(2) C(5) -161.7(6) . 55503 55503 O(1) K(1) O(2) C(6) 54.0(7) . 55503 55503 O(2) K(1) O(1) C(3) 51.1(6) 55503 . . O(2) K(1) O(1) C(4) -176.2(6) 55503 . . O(1) K(1) O(2) C(5) 74.0(6) . 55504 55504 O(1) K(1) O(2) C(6) -70.3(7) . 55504 55504 O(2) K(1) O(1) C(3) -73.5(5) 55504 . . O(2) K(1) O(1) C(4) 59.2(6) 55504 . . O(1) K(1) O(1) C(3) 18.7(5) 55502 55503 55503 O(1) K(1) O(1) C(4) -114.0(6) 55502 55503 55503 O(1) K(1) O(1) C(3) -18.7(5) 55503 55502 55502 O(1) K(1) O(1) C(4) 114.0(6) 55503 55502 55502 O(1) K(1) O(2) C(5) 106.0(6) 55502 . . O(1) K(1) O(2) C(6) -109.7(7) 55502 . . O(2) K(1) O(1) C(3) 106.5(5) . 55502 55502 O(2) K(1) O(1) C(4) -120.8(6) . 55502 55502 O(1) K(1) O(2) C(5) -18.3(6) 55502 55502 55502 O(1) K(1) O(2) C(6) 126.0(7) 55502 55502 55502 O(2) K(1) O(1) C(3) -128.9(5) 55502 55502 55502 O(2) K(1) O(1) C(4) 3.8(6) 55502 55502 55502 O(1) K(1) O(2) C(5) 74.0(6) 55502 55503 55503 O(1) K(1) O(2) C(6) -70.3(7) 55502 55503 55503 O(2) K(1) O(1) C(3) -73.5(5) 55503 55502 55502 O(2) K(1) O(1) C(4) 59.2(6) 55503 55502 55502 O(1) K(1) O(2) C(5) -161.7(6) 55502 55504 55504 O(1) K(1) O(2) C(6) 54.0(7) 55502 55504 55504 O(2) K(1) O(1) C(3) 51.1(5) 55504 55502 55502 O(2) K(1) O(1) C(4) -176.2(6) 55504 55502 55502 O(1) K(1) O(1) C(3) -161.3(5) 55503 55504 55504 O(1) K(1) O(1) C(4) 66.0(6) 55503 55504 55504 O(1) K(1) O(1) C(3) -161.3(5) 55504 55503 55503 O(1) K(1) O(1) C(4) 66.0(6) 55504 55503 55503 O(1) K(1) O(2) C(5) 161.7(6) 55503 . . O(1) K(1) O(2) C(6) -54.0(7) 55503 . . O(2) K(1) O(1) C(3) -51.1(5) . 55503 55503 O(2) K(1) O(1) C(4) 176.2(6) . 55503 55503 O(1) K(1) O(2) C(5) -74.0(6) 55503 55502 55502 O(1) K(1) O(2) C(6) 70.3(7) 55503 55502 55502 O(2) K(1) O(1) C(3) 73.5(5) 55502 55503 55503 O(2) K(1) O(1) C(4) -59.2(6) 55502 55503 55503 O(1) K(1) O(2) C(5) 18.3(6) 55503 55503 55503 O(1) K(1) O(2) C(6) -126.0(7) 55503 55503 55503 O(2) K(1) O(1) C(3) 128.9(5) 55503 55503 55503 O(2) K(1) O(1) C(4) -3.8(6) 55503 55503 55503 O(1) K(1) O(2) C(5) -106.0(6) 55503 55504 55504 O(1) K(1) O(2) C(6) 109.7(7) 55503 55504 55504 O(2) K(1) O(1) C(3) -106.5(5) 55504 55503 55503 O(2) K(1) O(1) C(4) 120.8(6) 55504 55503 55503 O(1) K(1) O(2) C(5) -74.0(6) 55504 . . O(1) K(1) O(2) C(6) 70.3(7) 55504 . . O(2) K(1) O(1) C(3) 73.5(5) . 55504 55504 O(2) K(1) O(1) C(4) -59.2(6) . 55504 55504 O(1) K(1) O(2) C(5) 161.7(6) 55504 55502 55502 O(1) K(1) O(2) C(6) -54.0(7) 55504 55502 55502 O(2) K(1) O(1) C(3) -51.1(6) 55502 55504 55504 O(2) K(1) O(1) C(4) 176.2(6) 55502 55504 55504 O(1) K(1) O(2) C(5) -106.0(6) 55504 55503 55503 O(1) K(1) O(2) C(6) 109.7(7) 55504 55503 55503 O(2) K(1) O(1) C(3) -106.5(5) 55503 55504 55504 O(2) K(1) O(1) C(4) 120.8(6) 55503 55504 55504 O(1) K(1) O(2) C(5) 18.3(6) 55504 55504 55504 O(1) K(1) O(2) C(6) -126.0(7) 55504 55504 55504 O(2) K(1) O(1) C(3) 128.9(6) 55504 55504 55504 O(2) K(1) O(1) C(4) -3.8(6) 55504 55504 55504 O(2) K(1) O(2) C(5) 51.3(6) . 55502 55502 O(2) K(1) O(2) C(6) -164.4(7) . 55502 55502 O(2) K(1) O(2) C(5) 51.3(6) 55502 . . O(2) K(1) O(2) C(6) -164.4(7) 55502 . . O(2) K(1) O(2) C(5) 128.7(6) . 55504 55504 O(2) K(1) O(2) C(6) -15.6(7) . 55504 55504 O(2) K(1) O(2) C(5) -128.7(6) 55504 . . O(2) K(1) O(2) C(6) 15.6(7) 55504 . . O(2) K(1) O(2) C(5) 128.7(6) 55502 55503 55503 O(2) K(1) O(2) C(6) -15.6(7) 55502 55503 55503 O(2) K(1) O(2) C(5) -128.7(6) 55503 55502 55502 O(2) K(1) O(2) C(6) 15.6(7) 55503 55502 55502 O(2) K(1) O(2) C(5) -51.3(6) 55503 55504 55504 O(2) K(1) O(2) C(6) 164.4(7) 55503 55504 55504 O(2) K(1) O(2) C(5) -51.3(6) 55504 55503 55503 O(2) K(1) O(2) C(6) 164.4(7) 55504 55503 55503 Ni(1) S(1) C(1) S(2) 175.73(13) . . . Ni(1) S(1) C(1) C(1) -2.3(2) . . 55504 C(1) S(2) C(2) S(2) -3.2(2) . . 55504 C(1) S(2) C(2) S(3) 177.6(2) . . . C(2) S(2) C(1) S(1) -176.2(2) . . . C(2) S(2) C(1) C(1) 1.9(2) . . 55504 K(1) O(1) C(3) H(1) 143.3 . . . K(1) O(1) C(3) H(2) -103.9 . . . K(1) O(1) C(3) C(3) 19.7(13) . . 55504 K(1) O(1) C(4) C(5) 13.8(12) . . . K(1) O(1) C(4) H(3) 135.0 . . . K(1) O(1) C(4) H(4) -107.3 . . . C(3) O(1) C(4) C(5) 146.9(10) . . . C(3) O(1) C(4) H(3) -91.9 . . . C(3) O(1) C(4) H(4) 25.8 . . . C(4) O(1) C(3) H(1) 4.9 . . . C(4) O(1) C(3) H(2) 117.7 . . . C(4) O(1) C(3) C(3) -118.7(12) . . 55504 K(1) O(2) C(5) C(4) 42.7(16) . . . K(1) O(2) C(5) H(5) 166.8 . . . K(1) O(2) C(5) H(6) -81.4 . . . K(1) O(2) C(6) H(7) -139.7 . . . K(1) O(2) C(6) H(8) 107.2 . . . K(1) O(2) C(6) C(6) -16.2(16) . . 55504 C(5) O(2) C(6) H(7) -5.7 . . . C(5) O(2) C(6) H(8) -118.8 . . . C(5) O(2) C(6) C(6) 117.8(15) . . 55504 C(6) O(2) C(5) C(4) -94.2(18) . . . C(6) O(2) C(5) H(5) 30.0 . . . C(6) O(2) C(5) H(6) 141.7 . . . S(1) C(1) C(1) S(2) 178.17(14) . 55504 55504 S(2) C(1) C(1) S(1) -178.17(14) . 55504 55504 O(1) C(3) C(3) H(1) 123.6 . 55504 55504 O(1) C(3) C(3) H(2) -123.6 . 55504 55504 H(1) C(3) C(3) O(1) -123.6 . 55504 55504 H(1) C(3) C(3) H(2) 112.8 . 55504 55504 H(2) C(3) C(3) O(1) 123.6 . 55504 55504 H(2) C(3) C(3) H(1) -112.7 . 55504 55504 O(1) C(4) C(5) O(2) -41.5(18) . . . O(1) C(4) C(5) H(5) -165.7 . . . O(1) C(4) C(5) H(6) 82.6 . . . H(3) C(4) C(5) O(2) -162.7 . . . H(3) C(4) C(5) H(5) 73.2 . . . H(3) C(4) C(5) H(6) -38.5 . . . H(4) C(4) C(5) O(2) 79.6 . . . H(4) C(4) C(5) H(5) -44.5 . . . H(4) C(4) C(5) H(6) -156.2 . . . O(2) C(6) C(6) H(7) -123.4 . 55504 55504 O(2) C(6) C(6) H(8) 123.4 . 55504 55504 H(7) C(6) C(6) O(2) 123.4 . 55504 55504 H(7) C(6) C(6) H(8) -113.1 . 55504 55504 H(8) C(6) C(6) O(2) -123.4 . 55504 55504 H(8) C(6) C(6) H(7) 113.2 . 55504 55504 _journal_paper_doi 10.1021/jp055574a