_publ_section_references ; Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R (1999). SIR97, J. Appl. Cryst. 32, 115-119. Bruker (2009). SAINT V7.68A, Bruker AXS, Inc., Madison, WI, USA. Bruker (2012). APEX2 v2012.4-3, Bruker AXS, Inc., Madison, WI, USA. Sheldrick, G. M. (2008). TWINABS V2008/4, University of G\"ottingen, Germany. Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G. M. (2012). SHELXL-2012, University of G\"ottingen, Germany. ; data_eiszh26 _audit_creation_method SHELXL-2012 _chemical_name_systematic ; ? ; _chemical_name_common eiszh26 _chemical_melting_point ? _chemical_formula_moiety 'C20 H16 N4 Ni S2' _chemical_formula_sum 'C20 H16 N4 Ni S2' _chemical_formula_weight 435.20 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 Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ni' 'Ni' 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.2210(14) _cell_length_b 15.822(3) _cell_length_c 16.582(3) _cell_angle_alpha 90 _cell_angle_beta 98.718(4) _cell_angle_gamma 90 _cell_volume 1872.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100.0(5) _cell_measurement_reflns_used 3892 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 37.79 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.544 _exptl_crystal_F_000 896 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.180 _exptl_absorpt_coefficient_mu 1.271 _shelx_estimated_absorpt_T_min 0.702 _shelx_estimated_absorpt_T_max 0.803 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5462 _exptl_absorpt_correction_T_max 0.7476 _exptl_absorpt_process_details 'TWINABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(5) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD Platform' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 83693 _diffrn_reflns_sigmaI/netI 0.0549 _diffrn_reflns_av_R_equivalents 0.0636 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.789 _diffrn_reflns_theta_max 37.783 _diffrn_reflns_theta_full 37.785 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_point_group_measured_fraction_full 0.996 _reflns_number_total 10358 _reflns_number_gt 8677 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; The reflections were merged according to the crystal class for structure refinement and the calculation of statistics. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. These statistics refer to single and composite reflections containing twin component 1 only. ; _computing_data_collection 'APEX2 (Bruker, 2012)' _computing_cell_refinement 'SAINT (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-2012 (Sheldrick, 2012)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refined as a 2-component twin. The refinement stalled at R1 = 0.168, at which point twin modeling was required. After the non-merohedral twin law, [ 1 0 0 / 0 -1 0 / -0.692 0 -1 ], a 180 degree rotation about direct lattice [ 1 0 0 ], was determined, the data were re-integrated, and a new absorption correction was applied. There were 4790 unique reflections solely in the first component, 4716 unique reflections solely in the second component, and 9849 unique overlapping reflections. The mass ratio of the two components refined to 62:38. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.4569P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary difmap _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 10358 _refine_ls_number_parameters 245 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0565 _refine_ls_R_factor_gt 0.0417 _refine_ls_wR_factor_ref 0.1105 _refine_ls_wR_factor_gt 0.1038 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.92254(3) 0.136204(14) 0.674190(13) 0.01267(5) Uani 1 1 d . . . S1 S 1.21407(7) 0.19952(3) 0.62799(3) 0.01837(8) Uani 1 1 d . . . S2 S 0.66409(7) 0.12551(3) 0.75870(3) 0.01670(8) Uani 1 1 d . . . N1 N 0.9103(2) 0.26481(9) 0.66467(9) 0.0152(2) Uani 1 1 d . . . N2 N 1.0250(2) 0.13540(10) 0.79705(9) 0.0151(2) Uani 1 1 d . . . N3 N 0.9630(2) 0.00702(9) 0.66136(9) 0.0133(2) Uani 1 1 d . . . N4 N 0.7719(2) 0.11432(10) 0.55968(9) 0.0143(2) Uani 1 1 d . . . C1 C 1.0700(3) 0.28510(11) 0.63634(10) 0.0158(3) Uani 1 1 d . . . C2 C 1.1084(3) 0.37068(12) 0.62006(12) 0.0211(3) Uani 1 1 d . . . H2 H 1.2173 0.3855 0.5975 0.025 Uiso 1 1 calc R . . C3 C 0.9849(3) 0.43215(12) 0.63748(13) 0.0240(4) Uani 1 1 d . . . H3 H 1.0102 0.4900 0.6281 0.029 Uiso 1 1 calc R . . C4 C 0.8234(3) 0.40990(12) 0.66867(13) 0.0226(4) Uani 1 1 d . . . H4 H 0.7385 0.4519 0.6815 0.027 Uiso 1 1 calc R . . C5 C 0.7895(3) 0.32498(12) 0.68057(12) 0.0194(3) Uani 1 1 d . . . H5 H 0.6780 0.3089 0.7005 0.023 Uiso 1 1 calc R . . C6 C 0.8653(3) 0.12539(11) 0.82978(11) 0.0163(3) Uani 1 1 d . . . C7 C 0.8757(4) 0.11416(14) 0.91480(12) 0.0241(4) Uani 1 1 d . . . H7 H 0.7646 0.1083 0.9385 0.029 Uiso 1 1 calc R . . C8 C 1.0488(4) 0.11186(15) 0.96306(12) 0.0287(5) Uani 1 1 d . . . H8 H 1.0575 0.1031 1.0202 0.034 Uiso 1 1 calc R . . C9 C 1.2105(3) 0.12232(14) 0.92818(12) 0.0243(4) Uani 1 1 d . . . H9 H 1.3306 0.1210 0.9608 0.029 Uiso 1 1 calc R . . C10 C 1.1924(3) 0.13479(13) 0.84429(12) 0.0197(3) Uani 1 1 d . . . H10 H 1.3019 0.1431 0.8199 0.024 Uiso 1 1 calc R . . C11 C 1.0578(3) -0.04502(11) 0.71675(10) 0.0164(3) Uani 1 1 d . . . H11 H 1.1211 -0.0214 0.7660 0.020 Uiso 1 1 calc R . . C12 C 1.0677(3) -0.13163(11) 0.70545(11) 0.0170(3) Uani 1 1 d . . . H12 H 1.1350 -0.1665 0.7464 0.020 Uiso 1 1 calc R . . C13 C 0.9774(3) -0.16638(11) 0.63319(11) 0.0170(3) Uani 1 1 d . . . H13 H 0.9808 -0.2256 0.6240 0.020 Uiso 1 1 calc R . . C14 C 0.8822(3) -0.11304(11) 0.57451(11) 0.0156(3) Uani 1 1 d . . . H14 H 0.8210 -0.1351 0.5241 0.019 Uiso 1 1 calc R . . C15 C 0.8777(2) -0.02678(10) 0.59060(9) 0.0120(2) Uani 1 1 d . . . C16 C 0.7762(2) 0.03462(10) 0.53215(10) 0.0122(2) Uani 1 1 d . . . C17 C 0.6881(3) 0.01139(12) 0.45448(10) 0.0156(3) Uani 1 1 d . . . H17 H 0.6944 -0.0452 0.4361 0.019 Uiso 1 1 calc R . . C18 C 0.5911(3) 0.07238(12) 0.40453(11) 0.0174(3) Uani 1 1 d . . . H18 H 0.5308 0.0582 0.3513 0.021 Uiso 1 1 calc R . . C19 C 0.5840(3) 0.15435(13) 0.43381(11) 0.0186(3) Uani 1 1 d . . . H19 H 0.5171 0.1971 0.4013 0.022 Uiso 1 1 calc R . . C20 C 0.6764(3) 0.17274(12) 0.51133(11) 0.0175(3) Uani 1 1 d . . . H20 H 0.6719 0.2290 0.5311 0.021 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.01351(9) 0.01098(8) 0.01290(8) -0.00035(7) 0.00002(7) 0.00127(7) S1 0.01699(19) 0.01940(18) 0.01852(18) -0.00371(15) 0.00207(15) 0.00023(15) S2 0.01500(18) 0.01656(18) 0.01839(17) 0.00129(14) 0.00205(14) 0.00027(15) N1 0.0168(6) 0.0124(5) 0.0159(6) -0.0010(4) 0.0009(5) 0.0005(5) N2 0.0161(6) 0.0144(6) 0.0135(5) -0.0021(5) -0.0022(5) 0.0014(5) N3 0.0129(6) 0.0133(5) 0.0130(5) -0.0009(4) -0.0002(4) 0.0014(5) N4 0.0137(6) 0.0145(6) 0.0140(5) 0.0014(4) 0.0005(5) 0.0007(5) C1 0.0180(7) 0.0158(7) 0.0123(6) -0.0009(5) -0.0013(6) -0.0021(6) C2 0.0237(9) 0.0192(8) 0.0190(7) 0.0034(6) -0.0019(6) -0.0058(7) C3 0.0304(10) 0.0143(7) 0.0245(9) 0.0029(6) -0.0052(8) -0.0037(7) C4 0.0281(9) 0.0125(7) 0.0257(9) -0.0006(6) -0.0007(8) 0.0031(7) C5 0.0219(8) 0.0145(7) 0.0216(8) 0.0001(6) 0.0020(7) 0.0025(6) C6 0.0198(7) 0.0119(6) 0.0173(7) -0.0011(5) 0.0033(6) -0.0001(5) C7 0.0315(10) 0.0252(9) 0.0159(7) -0.0003(6) 0.0042(7) -0.0072(8) C8 0.0420(13) 0.0275(9) 0.0140(7) -0.0002(7) -0.0039(8) -0.0070(9) C9 0.0282(10) 0.0230(9) 0.0187(8) -0.0028(6) -0.0065(7) 0.0016(7) C10 0.0191(8) 0.0167(7) 0.0213(7) -0.0039(6) -0.0034(6) 0.0029(7) C11 0.0193(8) 0.0143(6) 0.0141(6) -0.0001(5) -0.0020(6) 0.0027(6) C12 0.0172(7) 0.0138(6) 0.0190(7) 0.0017(6) -0.0009(6) 0.0032(6) C13 0.0182(8) 0.0125(6) 0.0197(7) -0.0007(5) 0.0014(6) 0.0011(6) C14 0.0159(7) 0.0128(6) 0.0175(7) -0.0017(5) 0.0004(6) -0.0004(5) C15 0.0105(6) 0.0127(6) 0.0126(6) 0.0000(5) 0.0007(5) 0.0001(5) C16 0.0084(6) 0.0143(6) 0.0139(6) 0.0002(5) 0.0011(5) -0.0004(5) C17 0.0137(7) 0.0194(7) 0.0130(6) -0.0011(5) -0.0002(5) -0.0013(6) C18 0.0144(7) 0.0233(8) 0.0136(6) 0.0026(6) -0.0014(5) -0.0015(6) C19 0.0161(7) 0.0200(8) 0.0181(7) 0.0052(6) -0.0023(6) 0.0009(6) C20 0.0168(8) 0.0169(7) 0.0180(7) 0.0030(6) -0.0002(6) 0.0022(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni1 N1 2.0418(15) . ? Ni1 N2 2.0594(15) . ? Ni1 N4 2.0693(15) . ? Ni1 N3 2.0802(15) . ? Ni1 S2 2.5036(7) . ? Ni1 S1 2.5516(7) . ? S1 C1 1.7256(19) . ? S2 C6 1.726(2) . ? N1 C5 1.344(2) . ? N1 C1 1.348(3) . ? N2 C10 1.337(2) . ? N2 C6 1.356(3) . ? N3 C11 1.341(2) . ? N3 C15 1.350(2) . ? N4 C16 1.343(2) . ? N4 C20 1.344(2) . ? C1 C2 1.416(3) . ? C2 C3 1.380(3) . ? C2 H2 0.9500 . ? C3 C4 1.391(3) . ? C3 H3 0.9500 . ? C4 C5 1.385(3) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C7 1.412(3) . ? C7 C8 1.379(3) . ? C7 H7 0.9500 . ? C8 C9 1.389(4) . ? C8 H8 0.9500 . ? C9 C10 1.391(3) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.386(3) . ? C11 H11 0.9500 . ? C12 C13 1.388(3) . ? C12 H12 0.9500 . ? C13 C14 1.389(3) . ? C13 H13 0.9500 . ? C14 C15 1.392(2) . ? C14 H14 0.9500 . ? C15 C16 1.485(2) . ? C16 C17 1.396(2) . ? C17 C18 1.390(3) . ? C17 H17 0.9500 . ? C18 C19 1.388(3) . ? C18 H18 0.9500 . ? C19 C20 1.386(3) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? 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 _geom_angle_publ_flag N1 Ni1 N2 95.02(6) . . ? N1 Ni1 N4 94.89(6) . . ? N2 Ni1 N4 165.18(6) . . ? N1 Ni1 N3 167.53(6) . . ? N2 Ni1 N3 93.45(6) . . ? N4 Ni1 N3 78.71(6) . . ? N1 Ni1 S2 94.79(5) . . ? N2 Ni1 S2 68.43(5) . . ? N4 Ni1 S2 99.76(5) . . ? N3 Ni1 S2 96.83(5) . . ? N1 Ni1 S1 67.26(5) . . ? N2 Ni1 S1 96.34(5) . . ? N4 Ni1 S1 97.64(5) . . ? N3 Ni1 S1 102.71(5) . . ? S2 Ni1 S1 155.991(18) . . ? C1 S1 Ni1 75.48(7) . . ? C6 S2 Ni1 76.16(7) . . ? C5 N1 C1 120.98(16) . . ? C5 N1 Ni1 135.42(14) . . ? C1 N1 Ni1 103.59(12) . . ? C10 N2 C6 120.85(16) . . ? C10 N2 Ni1 137.47(14) . . ? C6 N2 Ni1 101.35(11) . . ? C11 N3 C15 118.05(15) . . ? C11 N3 Ni1 126.73(12) . . ? C15 N3 Ni1 115.18(11) . . ? C16 N4 C20 118.63(15) . . ? C16 N4 Ni1 115.66(11) . . ? C20 N4 Ni1 125.69(13) . . ? N1 C1 C2 119.76(18) . . ? N1 C1 S1 113.51(13) . . ? C2 C1 S1 126.67(16) . . ? C3 C2 C1 118.9(2) . . ? C3 C2 H2 120.6 . . ? C1 C2 H2 120.6 . . ? C2 C3 C4 120.30(18) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C5 C4 C3 118.36(19) . . ? C5 C4 H4 120.8 . . ? C3 C4 H4 120.8 . . ? N1 C5 C4 121.65(19) . . ? N1 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? N2 C6 C7 119.63(18) . . ? N2 C6 S2 113.91(13) . . ? C7 C6 S2 126.44(17) . . ? C8 C7 C6 119.3(2) . . ? C8 C7 H7 120.3 . . ? C6 C7 H7 120.3 . . ? C7 C8 C9 120.04(19) . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C8 C9 C10 118.4(2) . . ? C8 C9 H9 120.8 . . ? C10 C9 H9 120.8 . . ? N2 C10 C9 121.8(2) . . ? N2 C10 H10 119.1 . . ? C9 C10 H10 119.1 . . ? N3 C11 C12 123.06(16) . . ? N3 C11 H11 118.5 . . ? C12 C11 H11 118.5 . . ? C11 C12 C13 118.76(16) . . ? C11 C12 H12 120.6 . . ? C13 C12 H12 120.6 . . ? C12 C13 C14 118.82(17) . . ? C12 C13 H13 120.6 . . ? C14 C13 H13 120.6 . . ? C13 C14 C15 119.01(16) . . ? C13 C14 H14 120.5 . . ? C15 C14 H14 120.5 . . ? N3 C15 C14 122.28(15) . . ? N3 C15 C16 115.03(14) . . ? C14 C15 C16 122.68(15) . . ? N4 C16 C17 122.00(16) . . ? N4 C16 C15 115.27(14) . . ? C17 C16 C15 122.72(15) . . ? C18 C17 C16 119.00(17) . . ? C18 C17 H17 120.5 . . ? C16 C17 H17 120.5 . . ? C19 C18 C17 118.82(16) . . ? C19 C18 H18 120.6 . . ? C17 C18 H18 120.6 . . ? C20 C19 C18 118.84(17) . . ? C20 C19 H19 120.6 . . ? C18 C19 H19 120.6 . . ? N4 C20 C19 122.69(18) . . ? N4 C20 H20 118.7 . . ? C19 C20 H20 118.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 N1 C1 C2 -2.4(3) . . . . ? Ni1 N1 C1 C2 178.49(13) . . . . ? C5 N1 C1 S1 174.95(14) . . . . ? Ni1 N1 C1 S1 -4.15(14) . . . . ? Ni1 S1 C1 N1 3.33(11) . . . . ? Ni1 S1 C1 C2 -179.52(17) . . . . ? N1 C1 C2 C3 3.2(3) . . . . ? S1 C1 C2 C3 -173.83(15) . . . . ? C1 C2 C3 C4 -1.5(3) . . . . ? C2 C3 C4 C5 -0.8(3) . . . . ? C1 N1 C5 C4 0.0(3) . . . . ? Ni1 N1 C5 C4 178.73(15) . . . . ? C3 C4 C5 N1 1.7(3) . . . . ? C10 N2 C6 C7 0.0(3) . . . . ? Ni1 N2 C6 C7 174.49(15) . . . . ? C10 N2 C6 S2 -178.54(14) . . . . ? Ni1 N2 C6 S2 -4.05(14) . . . . ? Ni1 S2 C6 N2 3.36(12) . . . . ? Ni1 S2 C6 C7 -175.06(19) . . . . ? N2 C6 C7 C8 -1.3(3) . . . . ? S2 C6 C7 C8 177.04(17) . . . . ? C6 C7 C8 C9 1.4(3) . . . . ? C7 C8 C9 C10 -0.2(3) . . . . ? C6 N2 C10 C9 1.3(3) . . . . ? Ni1 N2 C10 C9 -170.73(16) . . . . ? C8 C9 C10 N2 -1.2(3) . . . . ? C15 N3 C11 C12 -1.8(3) . . . . ? Ni1 N3 C11 C12 175.57(15) . . . . ? N3 C11 C12 C13 0.8(3) . . . . ? C11 C12 C13 C14 0.7(3) . . . . ? C12 C13 C14 C15 -1.1(3) . . . . ? C11 N3 C15 C14 1.3(3) . . . . ? Ni1 N3 C15 C14 -176.31(14) . . . . ? C11 N3 C15 C16 -179.77(16) . . . . ? Ni1 N3 C15 C16 2.59(19) . . . . ? C13 C14 C15 N3 0.1(3) . . . . ? C13 C14 C15 C16 -178.76(17) . . . . ? C20 N4 C16 C17 1.4(3) . . . . ? Ni1 N4 C16 C17 -177.06(13) . . . . ? C20 N4 C16 C15 -177.47(16) . . . . ? Ni1 N4 C16 C15 4.03(19) . . . . ? N3 C15 C16 N4 -4.4(2) . . . . ? C14 C15 C16 N4 174.50(17) . . . . ? N3 C15 C16 C17 176.71(16) . . . . ? C14 C15 C16 C17 -4.4(3) . . . . ? N4 C16 C17 C18 -0.8(3) . . . . ? C15 C16 C17 C18 178.02(17) . . . . ? C16 C17 C18 C19 -0.4(3) . . . . ? C17 C18 C19 C20 1.0(3) . . . . ? C16 N4 C20 C19 -0.8(3) . . . . ? Ni1 N4 C20 C19 177.50(15) . . . . ? C18 C19 C20 N4 -0.4(3) . . . . ? _refine_diff_density_max 1.261 _refine_diff_density_min -0.812 _refine_diff_density_rms 0.116 _shelxl_version_number 2012-4 _shelx_res_file ; TITL eiszh26 in P2(1)/n CELL 0.71073 7.2210 15.8217 16.5820 90.000 98.718 90.000 ZERR 4.00 0.0014 0.0030 0.0032 0.000 0.004 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N S NI UNIT 80 64 16 8 4 TEMP -173 SIZE 0.30 0.20 0.18 SHEL 75 0.58 L.S. 8 BOND $H FMAP 2 PLAN 18 ACTA 75.57 CONF LIST 4 HTAB WGHT 0.057500 0.456900 BASF 0.38256 FVAR 0.35442 NI1 5 0.922539 0.136204 0.674190 11.00000 0.01351 0.01098 = 0.01290 -0.00035 0.00002 0.00127 S1 4 1.214069 0.199522 0.627992 11.00000 0.01699 0.01940 = 0.01852 -0.00371 0.00207 0.00023 S2 4 0.664089 0.125507 0.758697 11.00000 0.01500 0.01656 = 0.01839 0.00129 0.00205 0.00027 N1 3 0.910327 0.264811 0.664669 11.00000 0.01680 0.01240 = 0.01588 -0.00099 0.00088 0.00046 N2 3 1.024994 0.135401 0.797048 11.00000 0.01613 0.01443 = 0.01346 -0.00214 -0.00216 0.00139 N3 3 0.962982 0.007016 0.661363 11.00000 0.01288 0.01332 = 0.01299 -0.00085 -0.00023 0.00143 N4 3 0.771914 0.114323 0.559681 11.00000 0.01375 0.01454 = 0.01396 0.00143 0.00048 0.00069 C1 1 1.070049 0.285099 0.636342 11.00000 0.01805 0.01585 = 0.01230 -0.00091 -0.00130 -0.00206 C2 1 1.108407 0.370680 0.620061 11.00000 0.02366 0.01918 = 0.01901 0.00343 -0.00186 -0.00577 AFIX 43 H2 2 1.217346 0.385505 0.597530 11.00000 -1.20000 AFIX 0 C3 1 0.984863 0.432153 0.637480 11.00000 0.03044 0.01427 = 0.02452 0.00292 -0.00523 -0.00369 AFIX 43 H3 2 1.010218 0.489953 0.628125 11.00000 -1.20000 AFIX 0 C4 1 0.823394 0.409897 0.668668 11.00000 0.02814 0.01252 = 0.02575 -0.00059 -0.00067 0.00313 AFIX 43 H4 2 0.738457 0.451896 0.681495 11.00000 -1.20000 AFIX 0 C5 1 0.789451 0.324984 0.680571 11.00000 0.02188 0.01446 = 0.02161 0.00006 0.00203 0.00252 AFIX 43 H5 2 0.677969 0.308862 0.700470 11.00000 -1.20000 AFIX 0 C6 1 0.865263 0.125386 0.829777 11.00000 0.01979 0.01189 = 0.01731 -0.00106 0.00332 -0.00010 C7 1 0.875685 0.114161 0.914802 11.00000 0.03149 0.02516 = 0.01585 -0.00027 0.00416 -0.00719 AFIX 43 H7 2 0.764596 0.108256 0.938517 11.00000 -1.20000 AFIX 0 C8 1 1.048785 0.111859 0.963061 11.00000 0.04198 0.02751 = 0.01401 -0.00019 -0.00390 -0.00704 AFIX 43 H8 2 1.057480 0.103115 1.020192 11.00000 -1.20000 AFIX 0 C9 1 1.210525 0.122320 0.928185 11.00000 0.02824 0.02296 = 0.01866 -0.00283 -0.00646 0.00163 AFIX 43 H9 2 1.330567 0.120992 0.960822 11.00000 -1.20000 AFIX 0 C10 1 1.192381 0.134788 0.844289 11.00000 0.01912 0.01672 = 0.02128 -0.00388 -0.00337 0.00292 AFIX 43 H10 2 1.301874 0.143087 0.819921 11.00000 -1.20000 AFIX 0 C11 1 1.057789 -0.045016 0.716748 11.00000 0.01934 0.01433 = 0.01407 -0.00010 -0.00196 0.00266 AFIX 43 H11 2 1.121098 -0.021419 0.766012 11.00000 -1.20000 AFIX 0 C12 1 1.067695 -0.131632 0.705449 11.00000 0.01721 0.01380 = 0.01899 0.00170 -0.00094 0.00316 AFIX 43 H12 2 1.135001 -0.166542 0.746408 11.00000 -1.20000 AFIX 0 C13 1 0.977449 -0.166378 0.633188 11.00000 0.01822 0.01250 = 0.01966 -0.00069 0.00137 0.00112 AFIX 43 H13 2 0.980768 -0.225592 0.624019 11.00000 -1.20000 AFIX 0 C14 1 0.882189 -0.113041 0.574509 11.00000 0.01592 0.01277 = 0.01751 -0.00165 0.00044 -0.00040 AFIX 43 H14 2 0.821015 -0.135102 0.524149 11.00000 -1.20000 AFIX 0 C15 1 0.877698 -0.026781 0.590596 11.00000 0.01052 0.01265 = 0.01261 -0.00003 0.00068 0.00013 C16 1 0.776170 0.034616 0.532151 11.00000 0.00838 0.01429 = 0.01390 0.00023 0.00113 -0.00040 C17 1 0.688096 0.011390 0.454482 11.00000 0.01369 0.01936 = 0.01300 -0.00106 -0.00021 -0.00130 AFIX 43 H17 2 0.694366 -0.045246 0.436061 11.00000 -1.20000 AFIX 0 C18 1 0.591126 0.072378 0.404534 11.00000 0.01442 0.02326 = 0.01356 0.00260 -0.00137 -0.00151 AFIX 43 H18 2 0.530769 0.058232 0.351305 11.00000 -1.20000 AFIX 0 C19 1 0.584029 0.154346 0.433813 11.00000 0.01611 0.02004 = 0.01812 0.00517 -0.00228 0.00092 AFIX 43 H19 2 0.517063 0.197072 0.401296 11.00000 -1.20000 AFIX 0 C20 1 0.676372 0.172744 0.511326 11.00000 0.01683 0.01689 = 0.01799 0.00297 -0.00020 0.00223 AFIX 43 H20 2 0.671928 0.228960 0.531069 11.00000 -1.20000 AFIX 0 HKLF 5 REM eiszh26 in P2(1)/n REM R1 = 0.0417 for 8677 Fo > 4sig(Fo) and 0.0565 for all 10358 data REM 245 parameters refined using 0 restraints END WGHT 0.0575 0.4569 REM Instructions for potential hydrogen bonds EQIV $1 x+1, y, z HTAB C10 S2_$1 HTAB C11 N2 HTAB C20 N1 REM Highest difference peak 1.261, deepest hole -0.812, 1-sigma level 0.116 Q1 1 0.8275 0.1366 0.6658 11.00000 0.05 1.26 Q2 1 1.0159 0.1348 0.6805 11.00000 0.05 1.16 Q3 1 0.6133 0.1334 0.6855 11.00000 0.05 0.97 Q4 1 1.2260 0.1400 0.6662 11.00000 0.05 0.96 Q5 1 0.5625 0.1212 0.7514 11.00000 0.05 0.78 Q6 1 1.1163 0.1288 0.8239 11.00000 0.05 0.66 Q7 1 0.7675 0.1260 0.7911 11.00000 0.05 0.64 Q8 1 0.9314 0.1256 0.6404 11.00000 0.05 0.60 Q9 1 1.3618 0.1259 0.7681 11.00000 0.05 0.59 Q10 1 0.9006 0.1209 0.7017 11.00000 0.05 0.58 Q11 1 0.7592 0.1251 0.7608 11.00000 0.05 0.57 Q12 1 0.9759 0.1375 0.7504 11.00000 0.05 0.56 Q13 1 0.9066 0.1532 0.7078 11.00000 0.05 0.55 Q14 1 0.7238 0.1337 0.7067 11.00000 0.05 0.53 Q15 1 1.1275 0.1994 0.6240 11.00000 0.05 0.52 Q16 1 0.6833 0.1134 0.7194 11.00000 0.05 0.50 Q17 1 0.9657 0.1177 0.9310 11.00000 0.05 0.50 Q18 1 1.1126 0.1240 0.7534 11.00000 0.05 0.49 ; _shelx_res_checksum 10951 _shelx_hkl_file ; 1 0 0 0.68362 0.10904 1 2 0 0 21.0146 0.67971 1 3 0 0 0.15747 0.36761 1 4 0 0 54.3083 1.55031 1 5 0 0 0.69272 0.36678 1 -6 0 4 352.462 12.7250 -2 6 0 0 352.462 12.7250 1 8 0 0 157.775 5.61828 1 9 0 0 0.75415 1.81852 1 10 0 0 12.4186 1.96922 1 11 0 0 3.28108 2.22191 1 -12 0 8 0.53060 5.27078 -2 12 0 0 0.53060 5.27078 1 0 1 0 -0.0182 0.04601 1 1 1 0 1213.46 19.5780 1 2 1 0 34.8047 0.74149 1 -3 1 2 635.386 10.8162 -2 3 1 0 635.386 10.8162 1 4 1 0 492.739 8.65414 1 5 1 0 66.0519 1.43110 1 -6 1 4 334.380 8.55866 -2 6 1 0 334.380 8.55866 1 -7 1 5 181.795 5.26605 -2 7 1 0 181.795 5.26605 1 8 1 0 26.5009 1.40309 1 -9 1 6 50.8039 2.21793 -2 9 1 0 50.8039 2.21793 1 -10 1 7 27.4209 2.12101 -2 10 1 0 27.4209 2.12101 1 -11 1 8 39.3308 6.89900 -2 11 1 0 39.3308 6.89900 1 -12 1 8 25.7079 4.48999 -2 12 1 0 25.7079 4.48999 1 0 2 0 22.9506 0.73004 -2 0 2 0 22.9506 0.73004 1 -1 2 1 609.338 30.4036 -2 1 2 0 609.338 30.4036 1 2 2 0 47.5538 0.93871 1 -3 2 2 1753.67 29.4626 -2 3 2 0 1753.67 29.4626 1 4 2 0 -0.0206 0.30579 1 5 2 0 5.20580 0.52299 1 -6 2 4 39.8348 1.53363 -2 6 2 0 39.8348 1.53363 1 -7 2 5 34.2669 1.68034 -2 7 2 0 34.2669 1.68034 1 8 2 0 12.2829 1.14984 1 -9 2 6 84.2732 2.85130 -2 9 2 0 84.2732 2.85130 1 -10 2 7 6.57801 1.75971 -2 10 2 0 6.57801 1.75971 1 -11 2 8 177.188 13.2398 -2 11 2 0 177.188 13.2398 1 -12 2 8 12.4464 3.04457 -2 12 2 0 12.4464 3.04457 1 0 3 0 1.05429 0.18352 1 1 3 0 465.538 6.55087 1 2 3 0 8.02582 0.30132 1 -3 3 2 542.011 10.9294 -2 3 3 0 542.011 10.9294 1 -4 3 3 64.7406 3.66662 -2 4 3 0 64.7406 3.66662 1 5 3 0 1.51614 0.44593 1 -6 3 4 85.8262 2.08474 -2 6 3 0 85.8262 2.08474 1 -7 3 5 203.171 5.20522 -2 7 3 0 203.171 5.20522 1 8 3 0 46.3638 1.81000 1 -9 3 6 20.2406 2.11912 -2 9 3 0 20.2406 2.11912 1 -10 3 7 26.9762 2.17956 -2 10 3 0 26.9762 2.17956 1 11 3 0 1.33356 1.25032 1 -12 3 8 27.7915 3.75079 -2 12 3 0 27.7915 3.75079 1 0 4 0 9999.99 196.660 -2 0 4 0 9999.99 196.660 1 -1 4 1 614.018 27.1961 -2 1 4 0 614.018 27.1961 1 -2 4 1 26.3519 2.16247 -2 2 4 0 26.3519 2.16247 1 -3 4 2 328.382 5.82776 -2 3 4 0 328.382 5.82776 1 -4 4 3 262.083 9.64729 -2 4 4 0 262.083 9.64729 1 5 4 0 41.8044 1.16164 1 -6 4 4 115.962 2.53564 -2 6 4 0 115.962 2.53564 1 -7 4 5 147.789 4.07013 -2 7 4 0 147.789 4.07013 1 8 4 0 36.3655 1.62862 1 -9 4 6 45.8742 2.83245 -2 9 4 0 45.8742 2.83245 1 -10 4 7 16.4804 1.95286 -2 10 4 0 16.4804 1.95286 1 -11 4 8 25.6656 4.41297 -2 11 4 0 25.6656 4.41297 1 -12 4 8 30.2664 6.92609 -2 12 4 0 30.2664 6.92609 1 0 5 0 0.93137 0.25075 1 -1 5 1 376.611 12.7920 -2 1 5 0 376.611 12.7920 1 -2 5 1 29.4835 2.32747 -2 2 5 0 29.4835 2.32747 1 -3 5 2 17.0768 0.54839 -2 3 5 0 17.0768 0.54839 1 -4 5 3 465.225 16.5384 -2 4 5 0 465.225 16.5384 1 -5 5 3 244.096 12.3596 -2 5 5 0 244.096 12.3596 1 -6 5 4 144.626 2.81219 -2 6 5 0 144.626 2.81219 1 -7 5 5 41.2087 1.83108 -2 7 5 0 41.2087 1.83108 1 8 5 0 92.5335 3.20541 1 -9 5 6 21.8335 2.29934 -2 9 5 0 21.8335 2.29934 1 -10 5 7 25.0836 2.03873 -2 10 5 0 25.0836 2.03873 1 -11 5 8 7.02390 4.01280 -2 11 5 0 7.02390 4.01280 1 -12 5 8 22.9121 4.06123 -2 12 5 0 22.9121 4.06123 1 0 6 0 936.868 18.5983 -2 0 6 0 936.868 18.5983 1 -1 6 1 983.642 35.3115 -2 1 6 0 983.642 35.3115 1 -2 6 1 465.039 23.7420 -2 2 6 0 465.039 23.7420 1 -3 6 2 221.532 3.68355 -2 3 6 0 221.532 3.68355 1 -4 6 3 42.8685 2.01677 -2 4 6 0 42.8685 2.01677 1 5 6 0 0.84660 0.39754 1 -6 6 4 27.5151 0.98772 -2 6 6 0 27.5151 0.98772 1 -7 6 5 37.3404 1.88179 -2 7 6 0 37.3404 1.88179 1 8 6 0 26.1825 1.49653 1 -9 6 6 49.1297 2.64014 -2 9 6 0 49.1297 2.64014 1 -10 6 7 13.2620 1.72013 -2 10 6 0 13.2620 1.72013 1 -11 6 8 64.9261 4.72743 -2 11 6 0 64.9261 4.72743 1 -12 6 8 7.03880 4.74628 -2 12 6 0 7.03880 4.74628 1 0 7 0 0.31758 0.27715 1 -1 7 1 1666.25 59.6172 -2 1 7 0 1666.25 59.6172 1 -2 7 1 60.2622 4.39825 -2 2 7 0 60.2622 4.39825 1 -3 7 2 600.429 9.98522 -2 3 7 0 600.429 9.98522 1 -4 7 3 139.566 4.72891 -2 4 7 0 139.566 4.72891 1 -5 7 3 227.825 13.3496 -2 5 7 0 227.825 13.3496 1 -6 7 4 0.45098 0.71074 -2 6 7 0 0.45098 0.71074 1 -7 7 5 103.154 2.86922 -2 7 7 0 103.154 2.86922 1 -8 7 5 56.6027 6.36581 -2 8 7 0 56.6027 6.36581 1 -9 7 6 46.7826 2.66552 -2 9 7 0 46.7826 2.66552 1 -10 7 7 27.4441 2.07028 -2 10 7 0 27.4441 2.07028 1 -11 7 8 15.2232 2.76047 -2 11 7 0 15.2232 2.76047 1 12 7 0 0.88697 3.00625 1 0 8 0 3795.95 74.5942 -2 0 8 0 3795.95 74.5942 1 -1 8 1 355.807 13.1569 -2 1 8 0 355.807 13.1569 1 -2 8 1 219.056 12.1111 -2 2 8 0 219.056 12.1111 1 -3 8 2 107.780 2.12270 -2 3 8 0 107.780 2.12270 1 -4 8 3 323.401 8.62759 -2 4 8 0 323.401 8.62759 1 -5 8 3 130.531 8.41470 -2 5 8 0 130.531 8.41470 1 -6 8 4 86.5795 2.08329 -2 6 8 0 86.5795 2.08329 1 -7 8 5 71.0666 2.31401 -2 7 8 0 71.0666 2.31401 1 -8 8 5 39.0237 5.56298 -2 8 8 0 39.0237 5.56298 1 -9 8 6 43.3021 2.56009 -2 9 8 0 43.3021 2.56009 1 -10 8 7 8.53314 1.77622 -2 10 8 0 8.53314 1.77622 1 -11 8 8 15.4625 2.82697 -2 11 8 0 15.4625 2.82697 1 0 9 0 13.1920 0.75536 1 -1 9 1 396.114 21.3881 -2 1 9 0 396.114 21.3881 1 -2 9 1 176.914 6.96111 -2 2 9 0 176.914 6.96111 1 -3 9 2 108.877 2.18784 -2 3 9 0 108.877 2.18784 1 -4 9 3 403.164 10.6325 -2 4 9 0 403.164 10.6325 1 -5 9 3 113.018 7.48199 -2 5 9 0 113.018 7.48199 1 -6 9 4 90.0940 2.27452 -2 6 9 0 90.0940 2.27452 1 -7 9 5 31.6747 1.74658 -2 7 9 0 31.6747 1.74658 1 -8 9 5 172.329 12.0945 -2 8 9 0 172.329 12.0945 1 -9 9 6 57.9365 3.22479 -2 9 9 0 57.9365 3.22479 1 -10 9 7 11.0525 1.88053 -2 10 9 0 11.0525 1.88053 1 -11 9 8 4.23566 3.22837 -2 11 9 0 4.23566 3.22837 1 0 10 0 45.9036 1.33610 -2 0 10 0 45.9036 1.33610 1 -1 10 1 366.996 12.7226 -2 1 10 0 366.996 12.7226 1 -2 10 1 375.112 12.9797 -2 2 10 0 375.112 12.9797 1 -3 10 2 128.265 2.54002 -2 3 10 0 128.265 2.54002 1 -4 10 3 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14 21.3546 2.34947 -2 10 6 7 21.3546 2.34947 1 -11 6 15 9.99094 3.69547 -2 11 6 7 9.99094 3.69547 1 -11 6 14 22.2522 7.03786 -2 11 6 7 22.2522 7.03786 1 -12 7 7 14.1626 4.24439 1 -11 7 1 0.87788 3.15273 -2 -11 7 7 0.87788 3.15273 1 10 7 0 52.5834 3.40352 -2 -10 7 7 52.5834 3.40352 1 9 7 1 32.8568 3.71446 -2 -9 7 7 32.8568 3.71446 1 -8 7 7 1.31712 0.98953 1 7 7 2 33.5939 2.28988 -2 -7 7 7 33.5939 2.28988 1 6 7 3 137.973 3.85807 -2 -6 7 7 137.973 3.85807 1 -5 7 7 -0.4321 0.50328 1 4 7 4 139.973 3.48427 -2 -4 7 7 139.973 3.48427 1 3 7 5 28.6757 0.90570 -2 -3 7 7 28.6757 0.90570 1 2 7 6 225.148 6.62862 -2 -2 7 7 225.148 6.62862 1 1 7 6 350.391 10.3120 -2 -1 7 7 350.391 10.3120 1 0 7 7 96.6301 1.74859 -2 0 7 7 96.6301 1.74859 1 -1 7 8 349.454 13.7034 -2 1 7 7 349.454 13.7034 1 2 7 7 1097.66 16.1646 1 -3 7 9 75.5857 1.71981 -2 3 7 7 75.5857 1.71981 1 -4 7 10 138.812 3.22085 -2 4 7 7 138.812 3.22085 1 -5 7 10 20.4226 3.88055 -2 5 7 7 20.4226 3.88055 1 -6 7 11 27.1891 1.56680 -2 6 7 7 27.1891 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4 11 4 28.0621 1.13887 -2 -4 11 7 28.0621 1.13887 1 3 11 5 19.1022 0.87899 -2 -3 11 7 19.1022 0.87899 1 2 11 6 227.210 8.41636 -2 -2 11 7 227.210 8.41636 1 1 11 6 87.2860 3.11048 -2 -1 11 7 87.2860 3.11048 1 0 11 7 38.0749 1.13310 -2 0 11 7 38.0749 1.13310 1 -1 11 8 456.882 17.8828 -2 1 11 7 456.882 17.8828 1 -2 11 8 210.074 12.3279 -2 2 11 7 210.074 12.3279 1 -3 11 9 133.999 3.19174 -2 3 11 7 133.999 3.19174 1 -4 11 10 14.4740 1.11195 -2 4 11 7 14.4740 1.11195 1 -5 11 10 30.0101 5.01271 -2 5 11 7 30.0101 5.01271 1 -6 11 11 20.9879 1.62189 -2 6 11 7 20.9879 1.62189 1 -7 11 12 49.0004 2.53529 -2 7 11 7 49.0004 2.53529 1 -8 11 12 5.49226 5.10544 -2 8 11 7 5.49226 5.10544 1 -8 11 13 9.22587 6.45844 -2 8 11 7 9.22587 6.45844 1 -9 11 13 18.6358 2.39268 -2 9 11 7 18.6358 2.39268 1 -10 11 14 44.3707 3.12080 -2 10 11 7 44.3707 3.12080 1 -11 12 7 5.41783 5.12855 1 10 12 0 2.52050 2.74607 -2 -10 12 7 2.52050 2.74607 1 9 12 1 40.6580 4.36170 -2 -9 12 7 40.6580 4.36170 1 -8 12 7 85.8347 3.35031 1 7 12 2 13.3710 1.70552 -2 -7 12 7 13.3710 1.70552 1 6 12 3 53.9754 2.21795 -2 -6 12 7 53.9754 2.21795 1 -5 12 7 57.5709 1.79951 1 4 12 4 53.1128 1.63337 -2 -4 12 7 53.1128 1.63337 1 3 12 5 44.9817 1.30778 -2 -3 12 7 44.9817 1.30778 1 2 12 6 151.255 5.32068 -2 -2 12 7 151.255 5.32068 1 1 12 6 36.2668 1.77619 -2 -1 12 7 36.2668 1.77619 1 0 12 7 228.649 3.99931 -2 0 12 7 228.649 3.99931 1 -1 12 8 6.48126 2.08732 -2 1 12 7 6.48126 2.08732 1 -2 12 8 75.9726 6.36036 -2 2 12 7 75.9726 6.36036 1 -3 12 9 4.69411 0.82788 -2 3 12 7 4.69411 0.82788 1 -4 12 10 71.1321 2.06329 -2 4 12 7 71.1321 2.06329 1 -5 12 10 101.624 8.82786 -2 5 12 7 101.624 8.82786 1 -6 12 11 57.8796 2.42664 -2 6 12 7 57.8796 2.42664 1 -7 12 12 113.623 3.68903 -2 7 12 7 113.623 3.68903 1 -8 12 13 2.30495 6.10244 -2 8 12 7 2.30495 6.10244 1 -8 12 12 0.83882 5.16898 -2 8 12 7 0.83882 5.16898 1 -9 12 13 1.42650 2.27253 -2 9 12 7 1.42650 2.27253 1 -10 12 14 22.9509 2.65943 -2 10 12 7 22.9509 2.65943 1 10 13 0 25.5734 3.50628 -2 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