Supplementary Material (ESI) for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2001 data_omttfni _database_code_CSD 159339 _journal_coden_Cambridge 1145 _publ_requested_journal 'Journal of Materials Chemistry' _publ_contact_author_name 'Dr H Yamochi' _publ_contact_author_address ; Dr H Yamochi Division of Chemistry, Graduate School of Science Kyoto University Sakyo-ku Kyoto 606-8502 JAPAN ; _publ_section_title ; Crystal and molecular structure of OMTTF-Nitdas2 ; loop_ _publ_author_name _publ_author_address 'Hideki Yamochi' ; Division of Chemistry, Graduate School of Science, Kyoto University, Sakyo-ku, Kyoto 606-8502 JAPAN ; 'Norihito Sogoshi' ; Division of Chemistry, Graduate School of Science, Kyoto University, Sakyo-ku, Kyoto 606-8502 JAPAN ; 'Yasuhiro Simizu' ; Division of Chemistry, Graduate School of Science, Kyoto University, Sakyo-ku, Kyoto 606-8502 JAPAN ; 'Kiyoshi Matsumoto' ; Graduate School of Human and Environment Studies, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan ; 'Gunzi Saito' ; Division of Chemistry, Graduate School of Science, Kyoto University, Sakyo-ku, Kyoto 606-8502 JAPAN ; _chemical_compound_source 'Local laboratory' _exptl_crystal_description 'Plate' _exptl_crystal_colour 'Black' _chemical_formula_moiety 'C32 H32 N4 S14 Ni1 ' _chemical_formula_weight 980.25 _cell_length_a 10.160(7) _cell_length_b 13.851(3) _cell_length_c 13.678(1) _cell_angle_alpha 90.000000(0) _cell_angle_beta 96.57(2) _cell_angle_gamma 90.000000(0) _cell_volume 1912(1) _cell_measurement_reflns_used '25' _cell_measurement_theta_min '13.785' _cell_measurement_theta_max '15.36' _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.703 _diffrn_radiation_type 'Mo K-alpha' _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 12.775 _cell_measurement_temperature 'room temperature' _diffrn_measurement_device 'Rigaku AFC5S' _diffrn_measurement_method 'theta/2theta' _exptl_absorpt_correction_type 'none' _diffrn_reflns_number 5657 _reflns_number_total 4728 _reflns_number_observed 1880 _reflns_observed_criterion 'refl_observed_if_I_>_2.00_sigma(I)' _diffrn_reflns_av_R_equivalents 0.101 _diffrn_reflns_theta_max 24.19 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.055 _refine_ls_hydrogen_treatment 'refU' _refine_ls_number_reflns 1880 _refine_ls_number_parameters 248 _refine_ls_goodness_of_fit_obs 2.730 _refine_ls_weighting_scheme 'Unit' _refine_ls_shift/esd_max 0.0913 _refine_ls_shift/esd_mean 0.0056 _refine_diff_density_min -0.51 _refine_diff_density_max 0.49 _refine_ls_extinction_method 'None' _atom_type_scat_source 'International Tables (1974)' _computing_publication_material 'Crystan' _computing_structure_refinement 'Crystan' _computing_structure_solution 'Crystan' loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z -X+0.5,+Y+0.5,-Z +X+0.5,-Y+0.5,+Z _symmetry_space_group_name_H-M 'P 21/a ' _symmetry_cell_setting 'Monoclinic' #================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type C1 -0.0067(8) 0.6209(6) 0.4445(6) 0.032(4) 1.000 Uij C2 0.0470(8) 0.6201(6) 0.5425(6) 0.030(4) 1.000 Uij C7 -0.0411(9) 0.6267(7) 0.2561(6) 0.037(5) 1.000 Uij C8 0.2088(8) 0.6205(6) 0.7015(6) 0.033(5) 1.000 Uij C9 -0.1602(8) 0.6467(6) 0.2848(6) 0.031(5) 1.000 Uij C10 0.0873(8) 0.6383(6) 0.7303(6) 0.030(4) 1.000 Uij C11 -0.0144(10) 0.6243(8) 0.1503(7) 0.045(6) 1.000 Uij C12 0.3327(9) 0.6142(7) 0.7698(7) 0.040(5) 1.000 Uij C13 -0.2787(10) 0.6769(8) 0.2164(7) 0.047(6) 1.000 Uij C14 0.0642(9) 0.6578(7) 0.8344(6) 0.037(5) 1.000 Uij C15 -0.1208(13) 0.6787(8) 0.0865(7) 0.059(7) 1.000 Uij C16 0.3132(10) 0.6560(9) 0.8719(8) 0.052(6) 1.000 Uij C17 -0.2584(12) 0.6572(9) 0.1107(7) 0.054(6) 1.000 Uij C18 0.1812(10) 0.6299(8) 0.9062(7) 0.049(6) 1.000 Uij C22 0.3981(8) 0.5410(6) 0.2841(6) 0.034(5) 1.000 Uij C23 0.3623(9) 0.4418(7) 0.2951(7) 0.036(5) 1.000 Uij N24 0.3665(9) 0.5732(6) 0.1930(6) 0.048(5) 1.000 Uij N25 0.3063(8) 0.4000(6) 0.2146(6) 0.046(5) 1.000 Uij S3 0.0870(2) 0.6039(2) 0.3490(2) 0.039(1) 1.000 Uij S4 0.2148(2) 0.6033(2) 0.5763(2) 0.039(1) 1.000 Uij S5 -0.1727(2) 0.6421(2) 0.4104(2) 0.037(1) 1.000 Uij S6 -0.0456(2) 0.6394(2) 0.6381(2) 0.036(1) 1.000 Uij S20 0.4719(3) 0.6079(2) 0.3818(2) 0.043(1) 1.000 Uij S21 0.4022(3) 0.3852(2) 0.4081(2) 0.042(1) 1.000 Uij S26 0.2996(3) 0.4827(2) 0.1273(2) 0.060(2) 1.000 Uij Ni19 0.5000(13) 0.5000(10) 0.5000(9) 0.0267(8) 0.500 Uij H11A -0.01280 0.55591 0.12710 0.08(4) 1.000 Uiso H11B 0.07374 0.65459 0.14473 0.05(3) 1.000 Uiso H12A 0.40413 0.65115 0.74165 0.05(3) 1.000 Uiso H12B 0.36002 0.54503 0.77741 0.10(4) 1.000 Uiso H13A -0.29436 0.74757 0.22455 0.09(4) 1.000 Uiso H13B -0.35794 0.64044 0.23329 0.02(2) 1.000 Uiso H14A -0.01532 0.62038 0.84914 0.05(3) 1.000 Uiso H14B 0.04652 0.72828 0.84215 0.03(2) 1.000 Uiso H15A -0.11453 0.66284 0.01585 0.05(3) 1.000 Uiso H15B -0.10489 0.74944 0.09687 0.07(4) 1.000 Uiso H16A 0.31818 0.72799 0.86821 0.12(5) 1.000 Uiso H16B 0.38626 0.63218 0.92124 0.06(3) 1.000 Uiso H17A -0.32299 0.69667 0.06679 0.10(5) 1.000 Uiso H17B -0.27610 0.58718 0.09685 0.11(5) 1.000 Uiso H18A 0.17921 0.55834 0.91562 0.05(3) 1.000 Uiso H18B 0.17386 0.66226 0.97068 0.02(2) 1.000 Uiso 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 C1 0.033(5) 0.030(5) 0.033(5) -0.004(4) 0.012(4) -0.008(4) C2 0.032(5) 0.019(5) 0.038(5) -0.002(4) 0.011(4) -0.003(4) C7 0.047(5) 0.037(5) 0.026(5) -0.015(4) 0.004(4) 0.001(4) C8 0.031(5) 0.036(5) 0.033(5) 0.001(4) 0.004(4) -0.005(4) C9 0.034(5) 0.025(4) 0.035(5) -0.004(4) 0.011(4) 0.006(4) C10 0.034(5) 0.027(5) 0.030(5) -0.004(4) 0.003(4) 0.001(4) C11 0.043(6) 0.053(7) 0.040(6) -0.003(5) 0.013(5) -0.006(5) C12 0.033(5) 0.046(6) 0.041(5) -0.014(4) 0.004(4) -0.002(5) C13 0.052(6) 0.050(7) 0.040(6) 0.009(5) 0.014(5) 0.003(5) C14 0.039(5) 0.036(5) 0.035(5) 0.001(4) 0.007(4) -0.004(4) C15 0.096(9) 0.064(8) 0.017(5) 0.007(7) 0.014(5) 0.001(5) C16 0.038(6) 0.071(8) 0.045(6) 0.003(5) -0.005(5) -0.002(6) C17 0.072(8) 0.061(8) 0.029(5) 0.007(6) 0.006(5) 0.006(5) C18 0.046(6) 0.060(7) 0.039(6) 0.008(5) 0.009(5) -0.005(5) C22 0.029(5) 0.038(5) 0.034(5) 0.001(4) 0.007(4) 0.008(4) C23 0.025(5) 0.040(5) 0.041(5) -0.003(4) 0.001(4) -0.001(4) N24 0.071(6) 0.039(5) 0.034(4) 0.011(4) 0.001(4) 0.004(4) N25 0.050(5) 0.049(5) 0.038(5) -0.007(4) -0.007(4) -0.014(4) S3 0.034(1) 0.047(1) 0.036(1) -0.004(1) 0.010(1) -0.001(1) S4 0.030(1) 0.051(2) 0.034(1) 0.002(1) 0.008(1) -0.005(1) S5 0.037(1) 0.043(1) 0.031(1) 0.008(1) 0.008(1) 0.003(1) S6 0.028(1) 0.045(1) 0.033(1) 0.006(1) 0.004(1) -0.001(1) S20 0.053(2) 0.032(1) 0.041(1) -0.006(1) 0.000(1) 0.004(1) S21 0.052(2) 0.032(1) 0.040(1) -0.008(1) 0.002(1) -0.003(1) S26 0.076(2) 0.063(2) 0.037(1) 0.008(2) -0.011(1) -0.007(1) Ni19 0.0242(8) 0.0261(8) 0.0297(8) -.0022(7) 0.0064(6) -.0007(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 C2 C1 S3 C7 -174.2(9) . . . . yes S3 C1 C2 S4 0.8(5) . . . . yes S3 C1 C2 S6 178.7(12) . . . . yes C2 C1 S5 C9 173.1(8) . . . . yes S5 C1 C2 S4 -177.6(11) . . . . yes S5 C1 C2 S6 0.3(5) . . . . yes S5 C1 S3 C7 4.3(6) . . . . yes S3 C1 S5 C9 -5.4(6) . . . . yes C1 C2 S4 C8 175.5(8) . . . . yes C1 C2 S6 C10 -175.0(9) . . . . yes S6 C2 S4 C8 -2.5(6) . . . . yes S4 C2 S6 C10 3.0(5) . . . . yes C11 C7 C9 C13 -5.1(9) . . . . yes C9 C7 C11 C15 19.2(10) . . . . yes C11 C7 C9 S5 177.9(13) . . . . yes C9 C7 S3 C1 -0.9(8) . . . . yes S3 C7 C9 C13 174.3(13) . . . . yes S3 C7 C9 S5 -2.7(5) . . . . yes C11 C7 S3 C1 178.5(8) . . . . yes S3 C7 C11 C15 -160.1(12) . . . . yes C12 C8 C10 C14 2.5(9) . . . . yes C10 C8 C12 C16 -14.7(9) . . . . yes C12 C8 C10 S6 -178.4(12) . . . . yes C10 C8 S4 C2 0.9(8) . . . . yes S4 C8 C10 C14 -178.1(12) . . . . yes S4 C8 C10 S6 1.1(5) . . . . yes C12 C8 S4 C2 -179.7(8) . . . . yes S4 C8 C12 C16 165.9(11) . . . . yes C7 C9 C13 C17 14.7(9) . . . . yes C7 C9 S5 C1 4.9(8) . . . . yes C13 C9 S5 C1 -172.3(8) . . . . yes S5 C9 C13 C17 -168.3(11) . . . . yes C8 C10 C14 C18 -15.2(9) . . . . yes C8 C10 S6 C2 -2.4(8) . . . . yes C14 C10 S6 C2 176.7(8) . . . . yes S6 C10 C14 C18 165.7(11) . . . . yes C7 C11 C15 C17 -43.9(10) . . . . yes C8 C12 C16 C18 40.1(9) . . . . yes C9 C13 C17 C15 -39.7(10) . . . . yes C10 C14 C18 C16 40.7(9) . . . . yes C11 C15 C17 C13 56.9(11) . . . . yes C12 C16 C18 C14 -55.2(10) . . . . yes N24 C22 C23 N25 0.5(9) . . . . yes N24 C22 C23 S21 177.3(11) . . . . yes C23 C22 N24 S26 -1.1(7) . . . . yes S20 C22 C23 N25 179.7(12) . . . . yes S20 C22 C23 S21 -3.5(6) . . . . yes C23 C22 S20 Ni19 4.3(8) . . . . yes S20 C22 N24 S26 179.8(11) . . . . yes N24 C22 S20 Ni19 -176.7(10) . . . . yes C22 C23 N25 S26 0.4(7) . . . . yes C22 C23 S21 Ni19 0.7(8) . . . . yes S21 C23 N25 S26 -176.2(11) . . . . yes N25 C23 S21 Ni19 177.1(10) . . . . yes C22 N24 S26 N25 1.2(7) . . . . yes C23 N25 S26 N24 -0.9(7) . . . . yes C22 S20 Ni19 S21 -2.9(5) . . . . yes Ni19 S20 C22 C23 4.3(8) . . . . yes Ni19 S20 C22 N24 -176.7(10) . . . . yes C22 S20 Ni19 S21 -2.9(5) . . . . yes C23 S21 Ni19 S20 1.5(5) . . . . yes Ni19 S21 C23 C22 0.7(8) . . . . yes Ni19 S21 C23 N25 177.1(10) . . . . yes C23 S21 Ni19 S20 1.5(5) . . . . yes S21 Ni19 S20 C22 177.1(6) . . . . yes S20 Ni19 S21 C23 -178.5(6) . . . . yes C9 C7 C11 H11A -101.0(12) . . . . yes C9 C7 C11 H11B 139.7(13) . . . . yes S3 C7 C11 H11A 79.7(10) . . . . yes S3 C7 C11 H11B -39.7(8) . . . . yes C10 C8 C12 H12A -135.4(13) . . . . yes C10 C8 C12 H12B 105.6(12) . . . . yes S4 C8 C12 H12A 45.2(8) . . . . yes S4 C8 C12 H12B -73.8(9) . . . . yes C7 C9 C13 H13A -105.6(13) . . . . yes C7 C9 C13 H13B 135.4(13) . . . . yes S5 C9 C13 H13A 71.3(9) . . . . yes S5 C9 C13 H13B -47.7(8) . . . . yes C8 C10 C14 H14A -136.1(12) . . . . yes C8 C10 C14 H14B 105.2(12) . . . . yes S6 C10 C14 H14A 44.8(7) . . . . yes S6 C10 C14 H14B -73.9(9) . . . . yes C7 C11 C15 H15A -166.1(13) . . . . yes C7 C11 C15 H15B 75.4(11) . . . . yes H11A C11 C15 C17 76.8(11) . . . . yes H11A C11 C15 H15A -45.4(10) . . . . yes H11A C11 C15 H15B -163.9(13) . . . . yes H11B C11 C15 C17 -164.0(13) . . . . yes H11B C11 C15 H15A 73.8(11) . . . . yes H11B C11 C15 H15B -44.7(10) . . . . yes C8 C12 C16 H16A -79.6(10) . . . . yes C8 C12 C16 H16B 161.9(12) . . . . yes H12A C12 C16 C18 160.7(13) . . . . yes H12A C12 C16 H16A 40.9(10) . . . . yes H12A C12 C16 H16B -77.5(11) . . . . yes H12B C12 C16 C18 -80.2(11) . . . . yes H12B C12 C16 H16A 160.1(13) . . . . yes H12B C12 C16 H16B 41.6(10) . . . . yes C9 C13 C17 H17A -161.4(13) . . . . yes C9 C13 C17 H17B 80.1(11) . . . . yes H13A C13 C17 C15 80.8(11) . . . . yes H13A C13 C17 H17A -40.9(10) . . . . yes H13A C13 C17 H17B -159.4(13) . . . . yes H13B C13 C17 C15 -160.1(14) . . . . yes H13B C13 C17 H17A 78.2(11) . . . . yes H13B C13 C17 H17B -40.3(10) . . . . yes C10 C14 C18 H18A -79.1(10) . . . . yes C10 C14 C18 H18B 162.4(12) . . . . yes H14A C14 C18 C16 161.2(12) . . . . yes H14A C14 C18 H18A 41.3(9) . . . . yes H14A C14 C18 H18B -77.2(10) . . . . yes H14B C14 C18 C16 -80.0(10) . . . . yes H14B C14 C18 H18A 160.2(12) . . . . yes H14B C14 C18 H18B 41.7(9) . . . . yes C11 C15 C17 H17A 178.7(14) . . . . yes C11 C15 C17 H17B -63.3(11) . . . . yes H15A C15 C17 C13 179.0(14) . . . . yes H15A C15 C17 H17A -59.3(11) . . . . yes H15A C15 C17 H17B 58.7(11) . . . . yes H15B C15 C17 C13 -62.7(11) . . . . yes H15B C15 C17 H17A 59.1(11) . . . . yes H15B C15 C17 H17B 177.1(14) . . . . yes C12 C16 C18 H18A 64.8(10) . . . . yes C12 C16 C18 H18B -177.0(13) . . . . yes H16A C16 C18 C14 64.9(10) . . . . yes H16A C16 C18 H18A -175.1(13) . . . . yes H16A C16 C18 H18B -56.9(11) . . . . yes H16B C16 C18 C14 -176.9(13) . . . . yes H16B C16 C18 H18A -56.9(11) . . . . yes H16B C16 C18 H18B 61.3(11) . . . . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.388(12) . . yes C1 S3 1.718(9) . . yes C1 S5 1.723(9) . . yes C2 S4 1.730(9) . . yes C2 S6 1.716(9) . . yes C7 C9 1.343(13) . . yes C7 C11 1.502(13) . . yes C7 S3 1.741(10) . . yes C8 C10 1.360(12) . . yes C8 C12 1.483(13) . . yes C8 S4 1.737(9) . . yes C9 C13 1.498(14) . . yes C9 S5 1.738(9) . . yes C10 C14 1.494(13) . . yes C10 S6 1.739(9) . . yes C11 C15 1.511(16) . . yes C12 C16 1.545(15) . . yes C13 C17 1.509(14) . . yes C14 C18 1.503(14) . . yes C15 C17 1.502(18) . . yes C16 C18 1.515(15) . . yes C22 C23 1.435(13) . . yes C22 N24 1.327(12) . . yes C22 S20 1.726(10) . . yes C23 N25 1.314(13) . . yes C23 S21 1.739(10) . . yes N24 S26 1.644(9) . . yes N25 S26 1.651(9) . . yes S20 Ni19 2.196(13) . . yes S20 Ni19 2.196(13) . 2_656 yes S21 Ni19 2.193(14) . . yes S21 Ni19 2.193(14) . 2_656 yes C11 H11A 1.000(11) . . yes C11 H11B 1.000(10) . . yes C12 H12A 1.000(10) . . yes C12 H12B 1.000(11) . . yes C13 H13A 1.000(11) . . yes C13 H13B 1.000(11) . . yes C14 H14A 1.000(10) . . yes C14 H14B 1.000(10) . . yes C15 H15A 1.000(10) . . yes C15 H15B 1.000(12) . . yes C16 H16A 1.000(13) . . yes C16 H16B 1.000(11) . . yes C17 H17A 1.000(12) . . yes C17 H17B 1.000(12) . . yes C18 H18A 1.000(12) . . yes C18 H18B 1.000(10) . . yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 S3 122.9(7) . . . yes C2 C1 S5 121.8(7) . . . yes S3 C1 S5 115.3(5) . . . yes C1 C2 S4 121.6(7) . . . yes C1 C2 S6 123.1(7) . . . yes S4 C2 S6 115.3(5) . . . yes C9 C7 C11 123.6(9) . . . yes C9 C7 S3 116.5(7) . . . yes C11 C7 S3 119.8(7) . . . yes C10 C8 C12 124.2(8) . . . yes C10 C8 S4 116.4(7) . . . yes C12 C8 S4 119.4(7) . . . yes C7 C9 C13 124.1(9) . . . yes C7 C9 S5 116.9(7) . . . yes C13 C9 S5 118.9(7) . . . yes C8 C10 C14 123.7(8) . . . yes C8 C10 S6 116.6(7) . . . yes C14 C10 S6 119.7(7) . . . yes C7 C11 C15 110.5(9) . . . yes C8 C12 C16 111.1(8) . . . yes C9 C13 C17 111.1(9) . . . yes C10 C14 C18 112.2(8) . . . yes C11 C15 C17 113.3(9) . . . yes C12 C16 C18 113.6(9) . . . yes C13 C17 C15 114.0(9) . . . yes C14 C18 C16 113.5(9) . . . yes C23 C22 N24 112.5(8) . . . yes C23 C22 S20 121.7(7) . . . yes N24 C22 S20 125.8(8) . . . yes C22 C23 N25 115.1(9) . . . yes C22 C23 S21 119.3(7) . . . yes N25 C23 S21 125.5(8) . . . yes C22 N24 S26 107.4(7) . . . yes C23 N25 S26 106.2(7) . . . yes C1 S3 C7 95.6(5) . . . yes C2 S4 C8 95.8(5) . . . yes C1 S5 C9 95.4(5) . . . yes C2 S6 C10 95.9(5) . . . yes C22 S20 Ni19 102.3(5) . . . yes C22 S20 Ni19 102.3(5) . . 2_656 yes C23 S21 Ni19 103.1(5) . . . yes C23 S21 Ni19 103.1(5) . . 2_656 yes N24 S26 N25 98.8(5) . . . yes S20 Ni19 S20 180.0 . . 2_656 yes S20 Ni19 S21 93.4(5) . . . yes S20 Ni19 S21 86.6(5) . . 2_656 yes S20 Ni19 S21 86.6(5) 2_656 . . yes S20 Ni19 S21 93.4(5) 2_656 . 2_656 yes S21 Ni19 S21 180.0 . . 2_656 yes C7 C11 H11A 109.8(9) . . . yes C7 C11 H11B 109.0(9) . . . yes C15 C11 H11A 109.0(9) . . . yes C15 C11 H11B 109.5(10) . . . yes H11A C11 H11B 109.0(10) . . . yes C8 C12 H12A 109.2(9) . . . yes C8 C12 H12B 109.0(9) . . . yes C16 C12 H12A 109.3(9) . . . yes C16 C12 H12B 109.2(9) . . . yes H12A C12 H12B 109.0(9) . . . yes C9 C13 H13A 109.3(9) . . . yes C9 C13 H13B 109.0(9) . . . yes C17 C13 H13A 109.0(10) . . . yes C17 C13 H13B 109.4(10) . . . yes H13A C13 H13B 109.0(10) . . . yes C10 C14 H14A 108.5(8) . . . yes C10 C14 H14B 109.1(8) . . . yes C18 C14 H14A 109.4(9) . . . yes C18 C14 H14B 108.7(9) . . . yes H14A C14 H14B 109.0(9) . . . yes C11 C15 H15A 109.1(11) . . . yes C11 C15 H15B 108.2(10) . . . yes C17 C15 H15A 109.4(10) . . . yes C17 C15 H15B 107.6(11) . . . yes H15A C15 H15B 109.0(10) . . . yes C12 C16 H16A 108.4(10) . . . yes C12 C16 H16B 108.9(10) . . . yes C18 C16 H16A 107.8(10) . . . yes C18 C16 H16B 109.1(10) . . . yes H16A C16 H16B 109.0(11) . . . yes C13 C17 H17A 108.9(10) . . . yes C13 C17 H17B 108.4(10) . . . yes C15 C17 H17A 108.8(10) . . . yes C15 C17 H17B 107.6(11) . . . yes H17A C17 H17B 109.0(11) . . . yes C14 C18 H18A 108.3(9) . . . yes C14 C18 H18B 109.1(9) . . . yes C16 C18 H18A 107.9(10) . . . yes C16 C18 H18B 108.9(10) . . . yes H18A C18 H18B 109.0(10) . . . yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C1 C1 3.67(1) 1_555 2_566 ? C1 C2 3.37(1) 1_555 2_566 ? C1 S4 3.748(9) 1_555 2_566 ? C1 S6 3.833(9) 1_555 2_566 ? C1 S20 3.854(9) 1_555 4_575 ? C2 C2 3.62(1) 1_555 2_566 ? C2 S3 3.760(8) 1_555 2_566 ? C2 S5 3.879(8) 1_555 2_566 ? C2 S21 3.758(8) 1_555 3_556 ? C7 C8 3.90(1) 1_555 2_566 ? C7 C10 3.71(1) 1_555 2_566 ? C7 C13 3.89(1) 1_555 4_675 ? C7 H13A 3.122(9) 1_555 4_675 ? C8 C9 3.74(1) 1_555 2_566 ? C8 Ni19 4.58(2) 1_555 2_666 ? C9 S20 3.835(9) 1_555 4_575 ? C10 S3 3.889(9) 1_555 2_566 ? C11 C13 3.69(1) 1_555 4_675 ? C11 C14 3.95(1) 1_555 2_566 ? C11 C18 3.95(2) 1_555 2_566 ? C11 H13A 2.943(9) 1_555 4_675 ? C11 H18A 3.11(1) 1_555 2_566 ? C12 C14 3.98(1) 1_555 4_675 ? C12 C22 3.62(1) 1_555 2_666 ? C12 C23 3.41(1) 1_555 2_666 ? C12 S21 3.831(9) 1_555 2_666 ? C12 Ni19 4.52(2) 1_555 2_666 ? C12 H14B 3.156(9) 1_555 4_675 ? C13 C22 3.99(1) 1_555 1_455 ? C13 S3 3.87(1) 1_555 4_575 ? C13 S20 3.71(1) 1_555 1_455 ? C13 H11B 2.88(1) 1_555 4_575 ? C13 H12B 3.19(1) 1_555 2_566 ? C14 C16 3.70(1) 1_555 4_575 ? C14 H11A 3.062(9) 1_555 2_566 ? C14 H16A 3.038(9) 1_555 4_575 ? C15 C16 3.72(1) 1_555 4_574 ? C16 H14B 2.93(1) 1_555 4_675 ? C17 S26 3.77(1) 1_555 2_565 ? C17 H11B 3.18(1) 1_555 4_575 ? C17 H18A 3.12(1) 1_555 2_566 ? C17 H18B 3.18(1) 1_555 4_574 ? C18 S26 3.73(1) 1_555 1_556 ? C18 H11A 3.10(1) 1_555 2_566 ? C18 H17B 3.16(1) 1_555 2_566 ? C22 Ni19 3.07(2) 1_555 2_666 ? C22 H12B 2.940(9) 1_555 2_666 ? C22 H13B 2.986(9) 1_555 1_655 ? C23 S6 3.622(9) 1_555 2_566 ? C23 Ni19 3.09(2) 1_555 2_666 ? C23 H12A 2.795(9) 1_555 2_666 ? C23 H12B 3.101(9) 1_555 2_666 ? S3 S6 3.403(4) 1_555 2_566 ? S3 H13A 3.009(2) 1_555 4_675 ? S4 S5 3.432(4) 1_555 2_566 ? S4 Ni19 3.50(1) 1_555 2_666 ? S5 S20 3.618(4) 1_555 1_455 ? S5 S20 3.800(4) 1_555 4_575 ? S5 S21 3.615(3) 1_555 2_566 ? S5 Ni19 4.17(1) 1_555 1_455 ? S5 Ni19 4.17(1) 1_555 2_566 ? S6 S21 3.622(3) 1_555 2_566 ? S6 S21 3.785(3) 1_555 3_556 ? S20 S21 3.010(3) 1_555 2_666 ? S20 H13B 2.850(3) 1_555 1_655 ? S21 H12A 3.040(3) 1_555 2_666 ? H11A H18A 2.3405 1_555 2_566 ? H11B H13A 2.1189 1_555 4_675 ? H17A H18B 2.3532 1_555 4_574 ? H17B H18A 2.2581 1_555 2_566 ? C1 C1 3.67(1) 1_555 2_566 ? C1 C2 3.37(1) 1_555 2_566 ? C1 S4 3.748(9) 1_555 2_566 ? C1 S6 3.833(9) 1_555 2_566 ? C1 S20 3.854(9) 1_555 4_575 ? C2 C2 3.62(1) 1_555 2_566 ? C2 S3 3.760(8) 1_555 2_566 ? C2 S5 3.879(8) 1_555 2_566 ? C2 S21 3.758(8) 1_555 3_556 ? C7 C8 3.90(1) 1_555 2_566 ? C7 C10 3.71(1) 1_555 2_566 ? C7 C13 3.89(1) 1_555 4_675 ? C7 H13A 3.122(9) 1_555 4_675 ? C8 C9 3.74(1) 1_555 2_566 ? C8 Ni19 4.58(2) 1_555 2_666 ? C9 S20 3.835(9) 1_555 4_575 ? C10 S3 3.889(9) 1_555 2_566 ? C11 C13 3.69(1) 1_555 4_675 ? C11 C14 3.95(1) 1_555 2_566 ? C11 C18 3.95(2) 1_555 2_566 ? C11 H13A 2.943(9) 1_555 4_675 ? C11 H18A 3.11(1) 1_555 2_566 ? C12 C14 3.98(1) 1_555 4_675 ? C12 C22 3.62(1) 1_555 2_666 ? C12 C23 3.41(1) 1_555 2_666 ? C12 S21 3.831(9) 1_555 2_666 ? C12 Ni19 4.52(2) 1_555 2_666 ? C12 H14B 3.156(9) 1_555 4_675 ? C13 C22 3.99(1) 1_555 1_455 ? C13 S3 3.87(1) 1_555 4_575 ? C13 S20 3.71(1) 1_555 1_455 ? C13 H11B 2.88(1) 1_555 4_575 ? C13 H12B 3.19(1) 1_555 2_566 ? C14 C16 3.70(1) 1_555 4_575 ? C14 H11A 3.062(9) 1_555 2_566 ? C14 H16A 3.038(9) 1_555 4_575 ? C15 C16 3.72(1) 1_555 4_574 ? C16 H14B 2.93(1) 1_555 4_675 ? C17 S26 3.77(1) 1_555 2_565 ? C17 H11B 3.18(1) 1_555 4_575 ? C17 H18A 3.12(1) 1_555 2_566 ? C17 H18B 3.18(1) 1_555 4_574 ? C18 S26 3.73(1) 1_555 1_556 ? C18 H11A 3.10(1) 1_555 2_566 ? C18 H17B 3.16(1) 1_555 2_566 ? C22 Ni19 3.07(2) 1_555 2_666 ? C22 H12B 2.940(9) 1_555 2_666 ? C22 H13B 2.986(9) 1_555 1_655 ? C23 S6 3.622(9) 1_555 2_566 ? C23 Ni19 3.09(2) 1_555 2_666 ? C23 H12A 2.795(9) 1_555 2_666 ? C23 H12B 3.101(9) 1_555 2_666 ? S3 S6 3.403(4) 1_555 2_566 ? S3 H13A 3.009(2) 1_555 4_675 ? S4 S5 3.432(4) 1_555 2_566 ? S4 Ni19 3.50(1) 1_555 2_666 ? S5 S20 3.618(4) 1_555 1_455 ? S5 S20 3.800(4) 1_555 4_575 ? S5 S21 3.615(3) 1_555 2_566 ? S5 Ni19 4.17(1) 1_555 1_455 ? S5 Ni19 4.17(1) 1_555 2_566 ? S6 S21 3.622(3) 1_555 2_566 ? S6 S21 3.785(3) 1_555 3_556 ? S20 S21 3.010(3) 1_555 2_666 ? S20 H13B 2.850(3) 1_555 1_655 ? S21 H12A 3.040(3) 1_555 2_666 ? H11A H18A 2.3405 1_555 2_566 ? H11B H13A 2.1189 1_555 4_675 ? H17A H18B 2.3532 1_555 4_574 ? H17B H18A 2.2581 1_555 2_566 ? #===================================================