# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 1145/161 data_A_TEXRAY.INF_file_is_not_p #------------------------------------------------------------------------------ _audit_creation_date 'Fri Mar 12 16:22:51 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 447.22 _chemical_formula_analytical ? _chemical_formula_sum 'C15 H10 N5 Ni S4 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 13.055(3) _cell_length_b 16.915(3) _cell_length_c 10.772(2) _cell_angle_alpha 95.66(1) _cell_angle_beta 105.00(1) _cell_angle_gamma 99.65(1) _cell_volume 2239.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 20.0 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _exptl_crystal_description 'plate' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.326 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 908.00 _exptl_absorpt_coefficient_mu 1.246 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 20.0 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source ? _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'IP' _diffrn_measurement_device 'Mac Science DIP-320' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 9294 _reflns_number_total 9294 _reflns_number_observed 6759 _reflns_observed_criterion >4.0sigma(I) _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_av_sigmaI/netI 0.056 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 61.1 _diffrn_reflns_reduction_process 'Lp corrections applied' #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ni 0 4 0.339 1.112 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S 0 16 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 20 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C 0 60 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 40 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Ni1 1.05528(3) 0.06684(2) 0.66960(5) 0.0175(1) Uani d . 1.00 . Ni2 0.66218(3) 0.07092(2) 0.58388(5) 0.0181(1) Uani d . 1.00 . Ni3 1.0000 0.0000 1.0000 0.0178(2) Uani d . 0.50 S S1 1.20036(6) 0.15367(5) 0.6814(1) 0.0197(2) Uani d . 1.00 . S2 0.95535(6) 0.15607(5) 0.6384(1) 0.0196(2) Uani d . 1.00 . S3 1.15505(6) -0.02268(5) 0.6982(1) 0.0196(2) Uani d . 1.00 . S4 0.90984(6) -0.02009(5) 0.65389(10) 0.0192(2) Uani d . 1.00 . S5 0.70799(7) 0.17300(5) 0.73673(10) 0.0195(2) Uani d . 1.00 . S6 0.65862(7) 0.14606(5) 0.4343(1) 0.0204(2) Uani d . 1.00 . S7 0.65221(6) -0.00594(5) 0.72919(10) 0.0200(2) Uani d . 1.00 . S8 0.61979(6) -0.03016(5) 0.43146(10) 0.0200(2) Uani d . 1.00 . S9 0.90096(6) 0.08980(5) 0.9848(1) 0.0195(2) Uani d . 1.00 . S10 1.14442(7) 0.08720(5) 1.01144(10) 0.0206(2) Uani d . 1.00 . N1 1.2980(3) 0.3713(2) 0.6753(4) 0.0244(6) Uiso d . 1.00 . N2 0.9657(2) 0.3686(2) 0.5807(3) 0.0222(6) Uiso d . 1.00 . N3 1.1359(2) -0.2415(2) 0.7207(3) 0.0229(6) Uiso d . 1.00 . N4 0.8186(2) -0.2414(2) 0.6597(3) 0.0220(6) Uiso d . 1.00 . N5 0.7488(3) 0.3972(2) 0.7822(4) 0.0250(6) Uiso d . 1.00 . N6 0.6790(3) 0.3606(2) 0.3847(3) 0.0244(6) Uiso d . 1.00 . N7 0.5883(3) -0.2212(2) 0.7680(3) 0.0248(6) Uiso d . 1.00 . N8 0.5397(3) -0.2543(2) 0.3714(3) 0.0247(6) Uiso d . 1.00 . N9 0.9258(3) 0.3135(2) 0.9947(4) 0.0247(6) Uiso d . 1.00 . N10 1.2330(3) 0.3054(2) 0.9955(4) 0.0262(6) Uiso d . 1.00 . N11 0.9807(2) 0.4536(2) 1.2377(3) 0.0194(5) Uiso d . 1.00 . N12 0.5293(2) 0.2494(2) 1.0249(3) 0.0206(6) Uiso d . 1.00 . N13 0.5127 0.5347 0.4848 0.0446 Uiso d . 0.50 . C1 1.1545(3) 0.2420(2) 0.6595(4) 0.0190(6) Uiso d . 1.00 . C2 1.0454(3) 0.2425(2) 0.6372(4) 0.0195(6) Uiso d . 1.00 . C3 1.0628(3) -0.1097(2) 0.6919(4) 0.0179(6) Uiso d . 1.00 . C4 0.9544(3) -0.1085(2) 0.6709(4) 0.0195(6) Uiso d . 1.00 . C5 1.2335(3) 0.3141(2) 0.6669(4) 0.0195(6) Uiso d . 1.00 . C6 1.0022(3) 0.3127(2) 0.6065(4) 0.0193(6) Uiso d . 1.00 . C7 1.1037(3) -0.1828(2) 0.7060(4) 0.0198(6) Uiso d . 1.00 . C8 0.8778(3) -0.1816(2) 0.6626(4) 0.0209(6) Uiso d . 1.00 . C9 0.7123(3) 0.2540(2) 0.6511(4) 0.0172(6) Uiso d . 1.00 . C10 0.6909(3) 0.2426(2) 0.5218(4) 0.0176(6) Uiso d . 1.00 . C11 0.6175(3) -0.1011(2) 0.6423(4) 0.0168(6) Uiso d . 1.00 . C12 0.6036(3) -0.1122(2) 0.5118(4) 0.0192(6) Uiso d . 1.00 . C13 0.7343(3) 0.3336(2) 0.7255(4) 0.0219(6) Uiso d . 1.00 . C14 0.6866(3) 0.3086(2) 0.4464(4) 0.0213(6) Uiso d . 1.00 . C15 0.6020(3) -0.1677(2) 0.7097(4) 0.0199(6) Uiso d . 1.00 . C16 0.5691(3) -0.1911(2) 0.4322(4) 0.0208(6) Uiso d . 1.00 . C17 0.9906(3) 0.1774(2) 0.9886(4) 0.0206(6) Uiso d . 1.00 . C18 1.0982(3) 0.1755(2) 1.0003(4) 0.0191(6) Uiso d . 1.00 . C19 0.9537(3) 0.2521(2) 0.9904(4) 0.0206(6) Uiso d . 1.00 . C20 1.1730(3) 0.2479(2) 0.9977(4) 0.0206(6) Uiso d . 1.00 . C21 0.8874(3) 0.4368(2) 1.2720(4) 0.0203(6) Uiso d . 1.00 . C22 0.8031(3) 0.4753(2) 1.2233(4) 0.0205(6) Uiso d . 1.00 . C23 0.8143(3) 0.5307(2) 1.1371(4) 0.0219(6) Uiso d . 1.00 . C24 0.9112(3) 0.5477(2) 1.1060(4) 0.0202(6) Uiso d . 1.00 . C25 0.9948(3) 0.5082(2) 1.1591(4) 0.0196(6) Uiso d . 1.00 . C26 1.0715(3) 0.4121(2) 1.2919(4) 0.0215(6) Uiso d . 1.00 . C27 1.1465(3) 0.4599(2) 1.4182(4) 0.0230(7) Uiso d . 1.00 . C28 0.4431(3) 0.1975(2) 0.9476(4) 0.0240(7) Uiso d . 1.00 . C29 0.4487(3) 0.1194(2) 0.9123(4) 0.0228(6) Uiso d . 1.00 . C30 0.5469(3) 0.0941(2) 0.9594(4) 0.0232(7) Uiso d . 1.00 . C31 0.6353(3) 0.1496(2) 1.0397(4) 0.0255(7) Uiso d . 1.00 . C32 0.6251(3) 0.2278(2) 1.0734(4) 0.0239(7) Uiso d . 1.00 . C33 0.5213(3) 0.3358(2) 1.0606(4) 0.0209(6) Uiso d . 1.00 . C34 0.5509(3) 0.3858(2) 0.9600(5) 0.0303(7) Uiso d . 1.00 . C35 0.4702(5) 0.5374(4) 0.3698(7) 0.0411(7) Uiso d . 0.75 . C36 0.3989(7) 0.4704(5) 0.2695(9) 0.0586(6) Uiso d . 0.75 . C37 0.3730(5) 0.4095(4) 0.2966(7) 0.0385(8) Uiso d . 0.75 . C38 0.4195(4) 0.3942(3) 0.4247(6) 0.0239(8) Uiso d . 0.75 . C39 0.5127(4) 0.5347(3) 0.4848(5) 0.0446(8) Uiso d . 0.50 . H1 0.8796 0.3972 1.3309 0.0267 Uiso calc . 1.00 . H2 0.7365 0.4628 1.2439 0.0269 Uiso calc . 1.00 . H3 0.7565 0.5582 1.1066 0.0286 Uiso calc . 1.00 . H4 0.9204 0.5854 1.0453 0.0290 Uiso calc . 1.00 . H5 1.0633 0.5218 1.1440 0.0276 Uiso calc . 1.00 . H6 1.0403 0.3590 1.3072 0.0259 Uiso calc . 1.00 . H7 1.1101 0.4043 1.2294 0.0259 Uiso calc . 1.00 . H8 1.2035 0.4336 1.4525 0.0290 Uiso calc . 1.00 . H9 1.1765 0.5128 1.4030 0.0290 Uiso calc . 1.00 . H10 1.1070 0.4672 1.4808 0.0290 Uiso calc . 1.00 . H11 0.3759 0.2156 0.9152 0.0300 Uiso calc . 1.00 . H12 0.3867 0.0814 0.8569 0.0327 Uiso calc . 1.00 . H13 0.5524 0.0390 0.9345 0.0321 Uiso calc . 1.00 . H14 0.7026 0.1326 1.0715 0.0318 Uiso calc . 1.00 . H15 0.6854 0.2666 1.1295 0.0310 Uiso calc . 1.00 . H16 0.4482 0.3370 1.0615 0.0302 Uiso calc . 1.00 . H17 0.5683 0.3570 1.1441 0.0302 Uiso calc . 1.00 . H18 0.6229 0.3837 0.9578 0.0357 Uiso calc . 1.00 . H19 0.5028 0.3633 0.8748 0.0357 Uiso calc . 1.00 . H20 0.5447 0.4400 0.9794 0.0357 Uiso calc . 1.00 . 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 Ni1 0.0126(2) 0.0166(2) 0.0214(3) 0.0034(1) 0.0012(2) 0.0029(2) Ni2 0.0131(2) 0.0168(2) 0.0225(3) 0.0035(1) 0.0014(2) 0.0031(2) Ni3 0.0136(2) 0.0186(2) 0.0194(4) 0.0042(2) 0.0010(2) 0.0025(2) S1 0.0135(3) 0.0168(3) 0.0267(6) 0.0043(2) 0.0011(3) 0.0036(3) S2 0.0138(3) 0.0191(3) 0.0249(6) 0.0039(2) 0.0027(3) 0.0051(3) S3 0.0138(3) 0.0174(3) 0.0261(6) 0.0036(2) 0.0027(3) 0.0042(3) S4 0.0129(3) 0.0189(3) 0.0236(6) 0.0038(2) 0.0006(3) 0.0031(3) S5 0.0164(3) 0.0175(3) 0.0231(6) 0.0040(2) 0.0024(3) 0.0039(3) S6 0.0151(3) 0.0200(3) 0.0245(6) 0.0036(3) 0.0022(3) 0.0042(3) S7 0.0158(3) 0.0180(3) 0.0243(6) 0.0032(3) 0.0024(3) 0.0031(3) S8 0.0143(3) 0.0207(3) 0.0234(6) 0.0035(3) 0.0029(3) 0.0030(3) S9 0.0154(3) 0.0213(3) 0.0210(6) 0.0049(3) 0.0025(3) 0.0052(3) S10 0.0152(3) 0.0220(3) 0.0233(6) 0.0050(3) 0.0021(3) 0.0038(3) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6759 _refine_ls_number_parameters 319 _refine_ls_number_restraints 0 _refine_ls_number_constraints 4 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0683 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.1067 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 0.094 _refine_ls_shift/esd_max 1.2342 _refine_ls_shift/esd_mean 0.0814 _refine_diff_density_min -0.94 _refine_diff_density_max 1.62 #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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 NI1 S1 2.1602(9) 1_555 1_555 yes NI1 S2 2.1508(9) 1_555 1_555 yes NI1 S3 2.1518(9) 1_555 1_555 yes NI1 S4 2.1550(9) 1_555 1_555 yes NI2 S5 2.152(1) 1_555 1_555 yes NI2 S6 2.145(1) 1_555 1_555 yes NI2 S7 2.147(1) 1_555 1_555 yes NI2 S8 2.141(1) 1_555 1_555 yes NI3 S9 2.1458(8) 1_555 1_555 yes NI3 S9 2.1458(8) 1_555 2_757 yes NI3 S10 2.1580(9) 1_555 1_555 yes NI3 S10 2.1580(9) 1_555 2_757 yes S1 C1 1.716(3) 1_555 1_555 yes S2 C2 1.719(3) 1_555 1_555 yes S3 C3 1.721(3) 1_555 1_555 yes S4 C4 1.703(4) 1_555 1_555 yes S5 C9 1.727(4) 1_555 1_555 yes S6 C10 1.730(3) 1_555 1_555 yes S7 C11 1.706(3) 1_555 1_555 yes S8 C12 1.718(4) 1_555 1_555 yes S9 C17 1.717(3) 1_555 1_555 yes S10 C18 1.705(3) 1_555 1_555 yes N1 C5 1.150(4) 1_555 1_555 yes N2 C6 1.154(4) 1_555 1_555 yes N3 C7 1.152(4) 1_555 1_555 yes N4 C8 1.158(4) 1_555 1_555 yes N5 C13 1.144(5) 1_555 1_555 yes N6 C14 1.156(5) 1_555 1_555 yes N7 C15 1.166(5) 1_555 1_555 yes N8 C16 1.147(4) 1_555 1_555 yes N9 C19 1.156(4) 1_555 1_555 yes N10 C20 1.149(5) 1_555 1_555 yes N11 C21 1.355(5) 1_555 1_555 yes N11 C25 1.334(5) 1_555 1_555 yes N11 C26 1.497(5) 1_555 1_555 yes N12 C28 1.331(4) 1_555 1_555 yes N12 C32 1.350(5) 1_555 1_555 yes N12 C33 1.502(4) 1_555 1_555 yes N13 N13 1.264 1_555 2_666 yes N13 C35 1.228(7) 1_555 1_555 yes N13 C35 2.068(7) 1_555 2_666 yes N13 C38 1.464(5) 1_555 2_666 yes C1 C2 1.383(5) 1_555 1_555 yes C1 C5 1.441(4) 1_555 1_555 yes C2 C6 1.430(5) 1_555 1_555 yes C3 C4 1.378(5) 1_555 1_555 yes C3 C7 1.432(4) 1_555 1_555 yes C4 C8 1.433(5) 1_555 1_555 yes C9 C10 1.334(6) 1_555 1_555 yes C9 C13 1.441(5) 1_555 1_555 yes C10 C14 1.444(5) 1_555 1_555 yes C11 C12 1.360(6) 1_555 1_555 yes C11 C15 1.414(5) 1_555 1_555 yes C12 C16 1.446(5) 1_555 1_555 yes C17 C18 1.384(5) 1_555 1_555 yes C17 C19 1.427(5) 1_555 1_555 yes C18 C20 1.441(4) 1_555 1_555 yes C21 C22 1.386(5) 1_555 1_555 yes C22 C23 1.399(5) 1_555 1_555 yes C23 C24 1.382(5) 1_555 1_555 yes C24 C25 1.401(5) 1_555 1_555 yes C26 C27 1.513(5) 1_555 1_555 yes C28 C29 1.357(5) 1_555 1_555 yes C29 C30 1.406(5) 1_555 1_555 yes C30 C31 1.386(5) 1_555 1_555 yes C31 C32 1.374(5) 1_555 1_555 yes C33 C34 1.525(6) 1_555 1_555 yes C35 C36 1.48(1) 1_555 1_555 yes C35 C37 2.266(9) 1_555 1_555 yes C36 C37 1.12(1) 1_555 1_555 yes C36 C38 2.20(1) 1_555 1_555 yes C37 C38 1.424(9) 1_555 1_555 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 S1 NI1 S2 92.69(4) 1_555 1_555 1_555 yes S1 NI1 S3 87.25(4) 1_555 1_555 1_555 yes S1 NI1 S4 178.91(4) 1_555 1_555 1_555 yes S2 NI1 S3 179.29(5) 1_555 1_555 1_555 yes S2 NI1 S4 87.19(4) 1_555 1_555 1_555 yes S3 NI1 S4 92.86(4) 1_555 1_555 1_555 yes S5 NI2 S6 93.27(4) 1_555 1_555 1_555 yes S5 NI2 S7 87.76(4) 1_555 1_555 1_555 yes S5 NI2 S8 178.87(4) 1_555 1_555 1_555 yes S6 NI2 S7 175.53(4) 1_555 1_555 1_555 yes S6 NI2 S8 86.42(4) 1_555 1_555 1_555 yes S7 NI2 S8 92.63(4) 1_555 1_555 1_555 yes S9 NI3 S9 180.0 1_555 1_555 2_757 yes S9 NI3 S10 93.11(3) 1_555 1_555 1_555 yes S9 NI3 S10 86.89(3) 1_555 1_555 2_757 yes S9 NI3 S10 86.89(3) 2_757 1_555 1_555 yes S9 NI3 S10 93.11(3) 2_757 1_555 2_757 yes S10 NI3 S10 180.0 1_555 1_555 2_757 yes NI1 S1 C1 103.3(1) 1_555 1_555 1_555 yes NI1 S2 C2 103.3(1) 1_555 1_555 1_555 yes NI1 S3 C3 102.6(1) 1_555 1_555 1_555 yes NI1 S4 C4 103.4(1) 1_555 1_555 1_555 yes NI2 S5 C9 102.1(1) 1_555 1_555 1_555 yes NI2 S6 C10 102.2(1) 1_555 1_555 1_555 yes NI2 S7 C11 103.1(1) 1_555 1_555 1_555 yes NI2 S8 C12 103.1(1) 1_555 1_555 1_555 yes NI3 S9 C17 103.1(1) 1_555 1_555 1_555 yes NI3 S10 C18 102.6(1) 1_555 1_555 1_555 yes C21 N11 C25 121.5(3) 1_555 1_555 1_555 yes C21 N11 C26 119.6(3) 1_555 1_555 1_555 yes C21 N11 H1 24.7(2) 1_555 1_555 1_555 no C21 N11 H5 146.2(3) 1_555 1_555 1_555 no C21 N11 H6 95.5(2) 1_555 1_555 1_555 no C21 N11 H7 140.0(2) 1_555 1_555 1_555 no C25 N11 C26 118.9(3) 1_555 1_555 1_555 yes C25 N11 H1 146.2(3) 1_555 1_555 1_555 no C25 N11 H5 24.8(2) 1_555 1_555 1_555 no C25 N11 H6 141.4(3) 1_555 1_555 1_555 no C25 N11 H7 96.5(2) 1_555 1_555 1_555 no C26 N11 H1 94.8(2) 1_555 1_555 1_555 no C26 N11 H5 94.1(2) 1_555 1_555 1_555 no C26 N11 H6 27.2(1) 1_555 1_555 1_555 no C26 N11 H7 26.3(2) 1_555 1_555 1_555 no H1 N11 H5 170.5(2) 1_555 1_555 1_555 no H1 N11 H6 71.4(1) 1_555 1_555 1_555 no H1 N11 H7 116.5(1) 1_555 1_555 1_555 no H5 N11 H6 118.0(1) 1_555 1_555 1_555 no H5 N11 H7 73.0(1) 1_555 1_555 1_555 no H6 N11 H7 45.10(6) 1_555 1_555 1_555 no C28 N12 C32 122.6(3) 1_555 1_555 1_555 yes C28 N12 C33 119.4(3) 1_555 1_555 1_555 yes C28 N12 H11 24.8(2) 1_555 1_555 1_555 no C28 N12 H15 146.9(3) 1_555 1_555 1_555 no C28 N12 H16 95.7(2) 1_555 1_555 1_555 no C28 N12 H17 140.3(3) 1_555 1_555 1_555 no C32 N12 C33 117.9(3) 1_555 1_555 1_555 yes C32 N12 H11 147.5(2) 1_555 1_555 1_555 no C32 N12 H15 24.2(2) 1_555 1_555 1_555 no C32 N12 H16 139.6(3) 1_555 1_555 1_555 no C32 N12 H17 95.1(2) 1_555 1_555 1_555 no C33 N12 H11 94.6(2) 1_555 1_555 1_555 no C33 N12 H15 93.7(2) 1_555 1_555 1_555 no C33 N12 H16 26.7(1) 1_555 1_555 1_555 no C33 N12 H17 26.0(2) 1_555 1_555 1_555 no H11 N12 H15 171.7(2) 1_555 1_555 1_555 no H11 N12 H16 71.56(10) 1_555 1_555 1_555 no H11 N12 H17 116.6(1) 1_555 1_555 1_555 no H15 N12 H16 116.4(1) 1_555 1_555 1_555 no H15 N12 H17 71.39(10) 1_555 1_555 1_555 no H16 N12 H17 45.02(6) 1_555 1_555 1_555 no N13 N13 C35 112.2(3) 2_666 1_555 1_555 yes N13 N13 C35 33.4(2) 2_666 1_555 2_666 yes N13 N13 C38 125.0(2) 2_666 1_555 2_666 yes C35 N13 C35 145.5(2) 1_555 1_555 2_666 yes C35 N13 C38 122.8(4) 1_555 1_555 2_666 yes C35 N13 C38 91.7(3) 2_666 1_555 2_666 yes S1 C1 C2 120.1(3) 1_555 1_555 1_555 yes S1 C1 C5 117.5(3) 1_555 1_555 1_555 yes C2 C1 C5 122.3(3) 1_555 1_555 1_555 yes S2 C2 C1 120.5(3) 1_555 1_555 1_555 yes S2 C2 C6 117.4(3) 1_555 1_555 1_555 yes C1 C2 C6 122.0(3) 1_555 1_555 1_555 yes S3 C3 C4 120.9(3) 1_555 1_555 1_555 yes S3 C3 C7 117.0(2) 1_555 1_555 1_555 yes C4 C3 C7 122.1(3) 1_555 1_555 1_555 yes S4 C4 C3 120.3(3) 1_555 1_555 1_555 yes S4 C4 C8 119.2(3) 1_555 1_555 1_555 yes C3 C4 C8 120.5(3) 1_555 1_555 1_555 yes N1 C5 C1 178.4(4) 1_555 1_555 1_555 yes N2 C6 C2 178.8(4) 1_555 1_555 1_555 yes N3 C7 C3 178.1(4) 1_555 1_555 1_555 yes N4 C8 C4 177.5(4) 1_555 1_555 1_555 yes S5 C9 C10 121.2(3) 1_555 1_555 1_555 yes S5 C9 C13 116.6(3) 1_555 1_555 1_555 yes C10 C9 C13 122.1(3) 1_555 1_555 1_555 yes S6 C10 C9 121.1(3) 1_555 1_555 1_555 yes S6 C10 C14 116.1(3) 1_555 1_555 1_555 yes C9 C10 C14 122.7(3) 1_555 1_555 1_555 yes S7 C11 C12 120.8(3) 1_555 1_555 1_555 yes S7 C11 C15 118.0(3) 1_555 1_555 1_555 yes C12 C11 C15 121.2(3) 1_555 1_555 1_555 yes S8 C12 C11 120.3(3) 1_555 1_555 1_555 yes S8 C12 C16 116.4(3) 1_555 1_555 1_555 yes C11 C12 C16 123.2(3) 1_555 1_555 1_555 yes N5 C13 C9 177.9(4) 1_555 1_555 1_555 yes N6 C14 C10 177.5(4) 1_555 1_555 1_555 yes N7 C15 C11 178.0(4) 1_555 1_555 1_555 yes N8 C16 C12 178.0(4) 1_555 1_555 1_555 yes S9 C17 C18 120.0(3) 1_555 1_555 1_555 yes S9 C17 C19 118.6(3) 1_555 1_555 1_555 yes C18 C17 C19 121.2(3) 1_555 1_555 1_555 yes S10 C18 C17 121.2(3) 1_555 1_555 1_555 yes S10 C18 C20 118.4(3) 1_555 1_555 1_555 yes C17 C18 C20 120.4(3) 1_555 1_555 1_555 yes N9 C19 C17 178.3(4) 1_555 1_555 1_555 yes N10 C20 C18 179.5(4) 1_555 1_555 1_555 yes N11 C21 C22 120.1(3) 1_555 1_555 1_555 yes N11 C21 H1 119.9(3) 1_555 1_555 1_555 no N11 C21 H2 143.4(3) 1_555 1_555 1_555 no C22 C21 H1 120.0(3) 1_555 1_555 1_555 no C22 C21 H2 23.4(2) 1_555 1_555 1_555 no H1 C21 H2 96.7(2) 1_555 1_555 1_555 no C21 C22 C23 119.6(3) 1_555 1_555 1_555 yes C21 C22 H1 24.3(2) 1_555 1_555 1_555 no C21 C22 H2 121.2(4) 1_555 1_555 1_555 no C21 C22 H3 143.9(3) 1_555 1_555 1_555 no C23 C22 H1 143.9(3) 1_555 1_555 1_555 no C23 C22 H2 119.2(3) 1_555 1_555 1_555 no C23 C22 H3 24.3(2) 1_555 1_555 1_555 no H1 C22 H2 96.9(3) 1_555 1_555 1_555 no H1 C22 H3 168.2(2) 1_555 1_555 1_555 no H2 C22 H3 95.0(2) 1_555 1_555 1_555 no C22 C23 C24 118.9(3) 1_555 1_555 1_555 yes C22 C23 H2 24.0(2) 1_555 1_555 1_555 no C22 C23 H3 118.7(4) 1_555 1_555 1_555 no C22 C23 H4 143.0(3) 1_555 1_555 1_555 no C24 C23 H2 142.8(3) 1_555 1_555 1_555 no C24 C23 H3 122.3(4) 1_555 1_555 1_555 no C24 C23 H4 24.2(2) 1_555 1_555 1_555 no H2 C23 H3 94.8(3) 1_555 1_555 1_555 no H2 C23 H4 167.0(2) 1_555 1_555 1_555 no H3 C23 H4 98.2(3) 1_555 1_555 1_555 no C23 C24 C25 119.6(3) 1_555 1_555 1_555 yes C23 C24 H3 23.1(2) 1_555 1_555 1_555 no C23 C24 H4 120.3(3) 1_555 1_555 1_555 no C23 C24 H5 142.7(3) 1_555 1_555 1_555 no C25 C24 H3 142.6(3) 1_555 1_555 1_555 no C25 C24 H4 120.1(3) 1_555 1_555 1_555 no C25 C24 H5 23.3(2) 1_555 1_555 1_555 no H3 C24 H4 97.2(2) 1_555 1_555 1_555 no H3 C24 H5 165.6(2) 1_555 1_555 1_555 no H4 C24 H5 97.0(2) 1_555 1_555 1_555 no N11 C25 C24 120.3(3) 1_555 1_555 1_555 yes N11 C25 H4 144.2(3) 1_555 1_555 1_555 no N11 C25 H5 118.8(3) 1_555 1_555 1_555 no C24 C25 H4 24.0(2) 1_555 1_555 1_555 no C24 C25 H5 120.8(4) 1_555 1_555 1_555 no H4 C25 H5 97.0(3) 1_555 1_555 1_555 no N11 C26 C27 111.4(3) 1_555 1_555 1_555 yes N11 C26 H6 108.0(3) 1_555 1_555 1_555 no N11 C26 H7 109.5(4) 1_555 1_555 1_555 no N11 C26 H8 136.7(3) 1_555 1_555 1_555 no N11 C26 H9 96.8(2) 1_555 1_555 1_555 no N11 C26 H10 96.5(2) 1_555 1_555 1_555 no C27 C26 H6 109.4(4) 1_555 1_555 1_555 no C27 C26 H7 110.8(3) 1_555 1_555 1_555 no C27 C26 H8 25.3(1) 1_555 1_555 1_555 no C27 C26 H9 26.4(2) 1_555 1_555 1_555 no C27 C26 H10 26.0(2) 1_555 1_555 1_555 no H6 C26 H7 107.5(3) 1_555 1_555 1_555 no H6 C26 H8 95.8(3) 1_555 1_555 1_555 no H6 C26 H9 135.9(3) 1_555 1_555 1_555 no H6 C26 H10 95.7(3) 1_555 1_555 1_555 no H7 C26 H8 96.3(2) 1_555 1_555 1_555 no H7 C26 H9 97.2(2) 1_555 1_555 1_555 no H7 C26 H10 136.8(3) 1_555 1_555 1_555 no H8 C26 H9 44.49(8) 1_555 1_555 1_555 no H8 C26 H10 44.39(8) 1_555 1_555 1_555 no H9 C26 H10 44.50(8) 1_555 1_555 1_555 no C26 C27 H6 26.5(2) 1_555 1_555 1_555 no C26 C27 H7 25.7(2) 1_555 1_555 1_555 no C26 C27 H8 111.4(3) 1_555 1_555 1_555 no C26 C27 H9 109.2(4) 1_555 1_555 1_555 no C26 C27 H10 110.3(3) 1_555 1_555 1_555 no H6 C27 H7 44.39(8) 1_555 1_555 1_555 no H6 C27 H8 96.9(2) 1_555 1_555 1_555 no H6 C27 H9 135.7(3) 1_555 1_555 1_555 no H6 C27 H10 96.2(2) 1_555 1_555 1_555 no H7 C27 H8 96.6(3) 1_555 1_555 1_555 no H7 C27 H9 96.1(3) 1_555 1_555 1_555 no H7 C27 H10 135.9(3) 1_555 1_555 1_555 no H8 C27 H9 109.0(3) 1_555 1_555 1_555 no H8 C27 H10 109.3(4) 1_555 1_555 1_555 no H9 C27 H10 107.6(3) 1_555 1_555 1_555 no N12 C28 C29 120.6(3) 1_555 1_555 1_555 yes N12 C28 H11 119.9(3) 1_555 1_555 1_555 no N12 C28 H12 144.5(3) 1_555 1_555 1_555 no C29 C28 H11 119.6(4) 1_555 1_555 1_555 no C29 C28 H12 23.9(2) 1_555 1_555 1_555 no H11 C28 H12 95.6(2) 1_555 1_555 1_555 no C28 C29 C30 119.0(3) 1_555 1_555 1_555 yes C28 C29 H11 24.6(2) 1_555 1_555 1_555 no C28 C29 H12 121.1(4) 1_555 1_555 1_555 no C28 C29 H13 142.9(3) 1_555 1_555 1_555 no C30 C29 H11 143.6(3) 1_555 1_555 1_555 no C30 C29 H12 119.9(3) 1_555 1_555 1_555 no C30 C29 H13 23.9(2) 1_555 1_555 1_555 no H11 C29 H12 96.5(3) 1_555 1_555 1_555 no H11 C29 H13 167.5(2) 1_555 1_555 1_555 no H12 C29 H13 96.0(2) 1_555 1_555 1_555 no C29 C30 C31 119.1(3) 1_555 1_555 1_555 yes C29 C30 H12 23.9(2) 1_555 1_555 1_555 no C29 C30 H13 119.9(3) 1_555 1_555 1_555 no C29 C30 H14 143.3(3) 1_555 1_555 1_555 no C31 C30 H12 143.0(3) 1_555 1_555 1_555 no C31 C30 H13 121.0(4) 1_555 1_555 1_555 no C31 C30 H14 24.2(2) 1_555 1_555 1_555 no H12 C30 H13 96.0(2) 1_555 1_555 1_555 no H12 C30 H14 167.2(2) 1_555 1_555 1_555 no H13 C30 H14 96.7(2) 1_555 1_555 1_555 no C30 C31 C32 119.6(4) 1_555 1_555 1_555 yes C30 C31 H13 23.7(2) 1_555 1_555 1_555 no C30 C31 H14 119.4(4) 1_555 1_555 1_555 no C30 C31 H15 143.6(3) 1_555 1_555 1_555 no C32 C31 H13 143.3(3) 1_555 1_555 1_555 no C32 C31 H14 121.0(4) 1_555 1_555 1_555 no C32 C31 H15 24.0(2) 1_555 1_555 1_555 no H13 C31 H14 95.7(3) 1_555 1_555 1_555 no H13 C31 H15 167.3(2) 1_555 1_555 1_555 no H14 C31 H15 97.0(3) 1_555 1_555 1_555 no N12 C32 C31 119.1(3) 1_555 1_555 1_555 yes N12 C32 H14 142.8(3) 1_555 1_555 1_555 no N12 C32 H15 120.5(3) 1_555 1_555 1_555 no C31 C32 H14 23.7(2) 1_555 1_555 1_555 no C31 C32 H15 120.4(4) 1_555 1_555 1_555 no H14 C32 H15 96.7(3) 1_555 1_555 1_555 no N12 C33 C34 109.2(3) 1_555 1_555 1_555 yes N12 C33 H16 108.6(3) 1_555 1_555 1_555 no N12 C33 H17 109.9(3) 1_555 1_555 1_555 no N12 C33 H18 95.1(2) 1_555 1_555 1_555 no N12 C33 H19 94.5(2) 1_555 1_555 1_555 no N12 C33 H20 134.6(3) 1_555 1_555 1_555 no C34 C33 H16 109.8(3) 1_555 1_555 1_555 no C34 C33 H17 110.3(3) 1_555 1_555 1_555 no C34 C33 H18 25.9(2) 1_555 1_555 1_555 no C34 C33 H19 26.2(2) 1_555 1_555 1_555 no C34 C33 H20 25.4(2) 1_555 1_555 1_555 no H16 C33 H17 109.1(4) 1_555 1_555 1_555 no H16 C33 H18 135.6(3) 1_555 1_555 1_555 no H16 C33 H19 95.6(3) 1_555 1_555 1_555 no H16 C33 H20 95.9(2) 1_555 1_555 1_555 no H17 C33 H18 96.5(2) 1_555 1_555 1_555 no H17 C33 H19 136.5(3) 1_555 1_555 1_555 no H17 C33 H20 96.6(2) 1_555 1_555 1_555 no H18 C33 H19 44.29(9) 1_555 1_555 1_555 no H18 C33 H20 44.35(8) 1_555 1_555 1_555 no H19 C33 H20 44.26(8) 1_555 1_555 1_555 no C33 C34 H16 26.0(2) 1_555 1_555 1_555 no C33 C34 H17 25.5(2) 1_555 1_555 1_555 no C33 C34 H18 109.8(4) 1_555 1_555 1_555 no C33 C34 H19 109.6(4) 1_555 1_555 1_555 no C33 C34 H20 110.7(4) 1_555 1_555 1_555 no H16 C34 H17 44.3(1) 1_555 1_555 1_555 no H16 C34 H18 135.8(4) 1_555 1_555 1_555 no H16 C34 H19 95.6(3) 1_555 1_555 1_555 no H16 C34 H20 96.3(3) 1_555 1_555 1_555 no H17 C34 H18 96.3(3) 1_555 1_555 1_555 no H17 C34 H19 135.2(3) 1_555 1_555 1_555 no H17 C34 H20 96.9(3) 1_555 1_555 1_555 no H18 C34 H19 107.9(5) 1_555 1_555 1_555 no H18 C34 H20 109.9(4) 1_555 1_555 1_555 no H19 C34 H20 108.8(4) 1_555 1_555 1_555 no N13 C35 N13 34.5(2) 1_555 1_555 2_666 yes N13 C35 C36 127.9(6) 1_555 1_555 1_555 yes N13 C35 C37 102.7(4) 1_555 1_555 1_555 yes N13 C35 C36 93.4(5) 2_666 1_555 1_555 yes N13 C35 C37 68.2(3) 2_666 1_555 1_555 yes C36 C35 C37 25.3(4) 1_555 1_555 1_555 yes C35 C36 C37 120.3(8) 1_555 1_555 1_555 yes C35 C36 C38 86.1(5) 1_555 1_555 1_555 yes C37 C36 C38 34.4(5) 1_555 1_555 1_555 yes C35 C37 C36 34.4(5) 1_555 1_555 1_555 yes C35 C37 C38 85.0(4) 1_555 1_555 1_555 yes C36 C37 C38 119.1(7) 1_555 1_555 1_555 yes N13 C38 C36 88.8(3) 2_666 1_555 1_555 yes N13 C38 C37 115.0(4) 2_666 1_555 1_555 yes C36 C38 C37 26.4(3) 1_555 1_555 1_555 yes N13 C39 C35 112.2(6) 2_666 1_555 1_555 yes N13 C39 C35 33.4(4) 2_666 1_555 2_666 yes N13 C39 C38 125.0(7) 2_666 1_555 2_666 yes C35 C39 C35 145.5(4) 1_555 1_555 2_666 yes C35 C39 C38 122.8(5) 1_555 1_555 2_666 yes C35 C39 C38 91.7(4) 2_666 1_555 2_666 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 NI1 S10 3.526(1) 1_555 1_555 ? NI2 C12 3.562(4) 1_555 2_656 ? NI2 S8 3.587(1) 1_555 2_656 ? NI3 S4 3.570(1) 1_555 1_555 ? NI3 S4 3.570(1) 1_555 2_757 ? S1 C16 3.518(4) 1_555 2_756 ? S1 C28 3.592(4) 1_555 1_655 ? S2 C3 3.504(4) 1_555 2_756 ? S3 S8 3.589(1) 1_555 2_756 ? S5 C19 3.585(4) 1_555 1_555 ? S6 C11 3.417(3) 1_555 2_656 ? S6 C15 3.451(4) 1_555 2_656 ? S6 C12 3.581(4) 1_555 2_656 ? S7 C30 3.552(4) 1_555 1_555 ? S9 C3 3.367(4) 1_555 2_757 ? S9 C7 3.560(4) 1_555 2_757 ? N1 N8 3.227(5) 1_555 2_756 ? N1 C23 3.267(5) 1_555 2_767 ? N1 C22 3.318(5) 1_555 2_767 ? N1 C35 3.335(8) 1_555 2_766 ? N1 C38 3.488(7) 1_555 1_655 ? N1 C27 3.578(5) 1_555 1_554 ? N2 C25 3.194(5) 1_555 2_767 ? N2 N11 3.284(4) 1_555 2_767 ? N2 C24 3.385(5) 1_555 2_767 ? N2 C27 3.463(5) 1_555 2_767 ? N2 C14 3.485(5) 1_555 1_555 ? N2 C21 3.508(4) 1_555 2_767 ? N2 N3 3.516(4) 1_555 2_756 ? N2 C27 3.531(5) 1_555 1_554 ? N2 C21 3.581(5) 1_555 1_554 ? N3 C21 3.276(4) 1_555 2_757 ? N3 C32 3.284(5) 1_555 2_757 ? N3 C31 3.414(5) 1_555 2_757 ? N3 C6 3.503(5) 1_555 2_756 ? N3 C14 3.540(5) 1_555 2_756 ? N3 C26 3.577(4) 1_555 2_757 ? N4 C15 3.417(5) 1_555 1_555 ? N4 C26 3.460(5) 1_555 2_757 ? N4 C5 3.461(5) 1_555 2_756 ? N4 C38 3.542(6) 1_555 2_656 ? N4 C18 3.544(5) 1_555 2_757 ? N4 C1 3.546(5) 1_555 2_756 ? N4 N7 3.549(5) 1_555 1_555 ? N5 C36 3.190(10) 1_555 2_666 ? N5 C25 3.327(5) 1_555 2_767 ? N5 C35 3.327(8) 1_555 2_666 ? N5 N9 3.404(5) 1_555 1_555 ? N5 C34 3.585(6) 1_555 1_555 ? N6 C22 3.238(5) 1_555 1_554 ? N6 C21 3.374(5) 1_555 1_554 ? N6 C33 3.508(5) 1_555 1_554 ? N6 C27 3.581(5) 1_555 2_767 ? N7 N12 3.050(5) 1_555 2_657 ? N7 C28 3.190(6) 1_555 2_657 ? N7 C33 3.219(5) 1_555 2_657 ? N7 C37 3.342(7) 1_555 2_656 ? N7 C38 3.389(6) 1_555 2_656 ? N7 N10 3.566(5) 1_555 2_757 ? N7 C20 3.594(5) 1_555 2_757 ? N8 C9 3.238(5) 1_555 2_656 ? N8 C5 3.393(5) 1_555 2_756 ? N8 C38 3.399(6) 1_555 2_656 ? N8 C13 3.445(5) 1_555 2_656 ? N8 C35 3.485(7) 1_555 1_545 ? N8 C10 3.518(5) 1_555 2_656 ? N9 N11 3.197(4) 1_555 1_555 ? N9 C24 3.352(5) 1_555 2_767 ? N9 C26 3.374(5) 1_555 1_555 ? N9 C13 3.392(5) 1_555 1_555 ? N9 C25 3.439(4) 1_555 1_555 ? N10 C23 3.318(5) 1_555 2_767 ? N10 C37 3.419(8) 1_555 1_656 ? N10 C24 3.457(5) 1_555 2_767 ? N10 C1 3.499(5) 1_555 1_555 ? N10 C5 3.559(6) 1_555 1_555 ? N10 C33 3.582(5) 1_555 1_655 ? C1 C8 3.415(6) 1_555 2_756 ? C1 C20 3.578(6) 1_555 1_555 ? C5 C23 3.446(5) 1_555 2_767 ? C6 C24 3.506(5) 1_555 2_767 ? C8 C18 3.552(6) 1_555 2_757 ? C9 C16 3.497(5) 1_555 2_656 ? C10 C16 3.533(5) 1_555 2_656 ? C24 C25 3.497(6) 1_555 2_767 ? C25 C25 3.451(8) 1_555 2_767 ? C30 C30 3.492(7) 1_555 2_657 ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; data_EtPy[Ni(mnt)2] #------------------------------------------------------------------------------ _audit_creation_date 'Fri Mar 12 15:40:50 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 447.22 _chemical_formula_analytical ? _chemical_formula_sum 'C15 H10 N5 Ni S4 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 13.311(2) _cell_length_b 17.093(1) _cell_length_c 11.016(1) _cell_angle_alpha 95.095(8) _cell_angle_beta 105.20(1) _cell_angle_gamma 101.189(10) _cell_volume 2346.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.1 _cell_measurement_theta_max 17.3 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _exptl_crystal_description 'plate' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.266 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 908.00 _exptl_absorpt_coefficient_mu 1.189 _exptl_absorpt_correction_type '\y scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.775 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.23 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 4 -6 0 3 -6 2 2 -7 2 _diffrn_reflns_number 11239 _reflns_number_total 10779 _reflns_number_observed 5034 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_av_sigmaI/netI 0.111 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.02537 _diffrn_orient_matrix_UB_12 -0.00779 _diffrn_orient_matrix_UB_13 0.09099 _diffrn_orient_matrix_UB_21 -0.06625 _diffrn_orient_matrix_UB_22 -0.04269 _diffrn_orient_matrix_UB_23 -0.01187 _diffrn_orient_matrix_UB_31 0.03681 _diffrn_orient_matrix_UB_32 -0.04186 _diffrn_orient_matrix_UB_33 -0.02503 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ni 0 4 0.339 1.112 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 20 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C 0 60 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S 0 16 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 40 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Ni1 1.05296(8) 0.06345(6) 0.67272(10) 0.0436(2) Uiso d . 1.00 . Ni2 0.66101(9) 0.06694(7) 0.5788(1) 0.0474(3) Uiso d . 1.00 . Ni3 1.0000 0.0000 1.0000 0.0451(3) Uiso d . 0.50 S S1 1.1959(2) 0.1544(1) 0.6958(2) 0.0539(5) Uiso d . 1.00 . S2 0.9530(2) 0.1485(1) 0.6372(2) 0.0558(6) Uiso d . 1.00 . S3 1.1520(2) -0.0232(1) 0.7040(2) 0.0491(5) Uiso d . 1.00 . S4 0.9098(2) -0.0269(1) 0.6485(2) 0.0548(5) Uiso d . 1.00 . S5 0.6995(2) 0.1693(2) 0.7241(2) 0.0597(6) Uiso d . 1.00 . S6 0.6610(2) 0.1413(2) 0.4326(2) 0.0592(6) Uiso d . 1.00 . S7 0.6528(2) -0.0086(1) 0.7230(2) 0.0571(6) Uiso d . 1.00 . S8 0.6237(2) -0.0346(1) 0.4338(2) 0.0555(5) Uiso d . 1.00 . S9 0.9001(2) 0.0856(1) 0.9800(2) 0.0560(6) Uiso d . 1.00 . S10 1.1419(2) 0.0918(2) 1.0214(2) 0.0616(6) Uiso d . 1.00 . N1 1.2878(9) 0.3728(6) 0.6982(10) 0.090(1) Uiso d . 1.00 . N2 0.9646(8) 0.3611(6) 0.590(1) 0.086(1) Uiso d . 1.00 . N3 1.1355(8) -0.2379(6) 0.7233(9) 0.083(1) Uiso d . 1.00 . N4 0.8181(8) -0.2478(6) 0.6456(9) 0.082(1) Uiso d . 1.00 . N5 0.7399(9) 0.3903(7) 0.767(1) 0.093(1) Uiso d . 1.00 . N6 0.6847(9) 0.3518(7) 0.378(1) 0.097(1) Uiso d . 1.00 . N7 0.5858(9) -0.2211(6) 0.766(1) 0.090(1) Uiso d . 1.00 . N8 0.5501(8) -0.2574(6) 0.3832(10) 0.086(1) Uiso d . 1.00 . N9 0.9221(9) 0.3069(7) 0.993(1) 0.093(1) Uiso d . 1.00 . N10 1.2252(9) 0.3133(7) 1.016(1) 0.100(1) Uiso d . 1.00 . N11 0.9901(7) 0.4563(5) 1.2420(8) 0.069(1) Uiso d . 1.00 . N12 0.532(1) 0.238(1) 1.003(2) 0.1555(7) Uiso d . 1.00 . C1 1.1472(8) 0.2392(6) 0.6708(9) 0.056(1) Uiso d . 1.00 . C2 1.0420(7) 0.2378(5) 0.6446(8) 0.049(1) Uiso d . 1.00 . C3 1.0601(7) -0.1112(5) 0.6918(8) 0.052(1) Uiso d . 1.00 . C4 0.9538(6) -0.1148(5) 0.6649(8) 0.045(1) Uiso d . 1.00 . C5 1.2252(9) 0.3134(7) 0.684(1) 0.068(1) Uiso d . 1.00 . C6 1.0004(8) 0.3064(6) 0.6178(9) 0.057(1) Uiso d . 1.00 . C7 1.0988(7) -0.1837(5) 0.7066(9) 0.053(1) Uiso d . 1.00 . C8 0.8813(8) -0.1861(6) 0.6544(10) 0.064(1) Uiso d . 1.00 . C9 0.7039(8) 0.2490(6) 0.6412(9) 0.059(1) Uiso d . 1.00 . C10 0.6860(7) 0.2389(6) 0.5142(9) 0.054(1) Uiso d . 1.00 . C11 0.6183(7) -0.1033(6) 0.6419(9) 0.054(1) Uiso d . 1.00 . C12 0.6076(8) -0.1152(6) 0.5114(9) 0.058(1) Uiso d . 1.00 . C13 0.7241(9) 0.3275(7) 0.710(1) 0.070(1) Uiso d . 1.00 . C14 0.6872(9) 0.3011(7) 0.440(1) 0.074(1) Uiso d . 1.00 . C15 0.6019(9) -0.1688(7) 0.708(1) 0.068(1) Uiso d . 1.00 . C16 0.5779(8) -0.1940(6) 0.4434(10) 0.065(1) Uiso d . 1.00 . C17 0.9887(7) 0.1760(5) 0.9915(8) 0.050(1) Uiso d . 1.00 . C18 1.0920(8) 0.1791(6) 1.0108(9) 0.056(1) Uiso d . 1.00 . C19 0.9500(9) 0.2473(7) 0.991(1) 0.068(1) Uiso d . 1.00 . C20 1.1687(9) 0.2516(7) 1.017(1) 0.070(1) Uiso d . 1.00 . C21 0.8953(9) 0.4347(7) 1.269(1) 0.073(1) Uiso d . 1.00 . C22 0.8120(9) 0.4688(7) 1.216(1) 0.076(1) Uiso d . 1.00 . C23 0.8263(9) 0.5249(7) 1.133(1) 0.073(1) Uiso d . 1.00 . C24 0.925(1) 0.5445(8) 1.112(1) 0.085(1) Uiso d . 1.00 . C25 1.0005(9) 0.5117(7) 1.164(1) 0.074(1) Uiso d . 1.00 . C26 1.073(1) 0.4158(10) 1.297(1) 0.1116(8) Uiso d . 1.00 . C27 1.141(1) 0.4615(10) 1.424(2) 0.1093(9) Uiso d . 1.00 . C28 0.454(2) 0.185(1) 0.942(2) 0.1643(5) Uiso d . 1.00 . C29 0.444(3) 0.109(2) 0.920(3) 0.2156(3) Uiso d . 1.00 . C30 0.532(2) 0.088(2) 0.930(3) 0.2133(3) Uiso d . 1.00 . C31 0.624(2) 0.137(1) 1.044(2) 0.1777(4) Uiso d . 1.00 . C32 0.518(4) 0.332(3) 1.070(5) 0.3462(2) Uiso d . 1.00 . C33 0.540(3) 0.381(2) 0.977(3) 0.2534(2) Uiso d . 1.00 . C34 0.627(2) 0.219(1) 1.054(2) 0.1632(5) Uiso d . 1.00 . C35 0.403(2) 0.438(2) 0.298(2) 0.0855(6) Uiso d . 0.50 . C36 0.410(2) 0.407(2) 0.400(3) 0.0944(5) Uiso d . 0.50 . C37 0.471(2) 0.443(1) 0.531(2) 0.0740(7) Uiso d . 0.50 . C38 0.486(3) 0.484(2) 0.474(3) 0.1089(4) Uiso d . 0.50 . C39 0.451(4) 0.496(3) 0.330(5) 0.1926(2) Uiso d . 0.50 . H1 0.8850 0.3982 1.3279 0.0833 Uiso calc . 1.00 . H2 0.7454 0.4567 1.2359 0.0878 Uiso calc . 1.00 . H3 0.7680 0.5470 1.0885 0.0922 Uiso calc . 1.00 . H4 0.9300 0.5870 1.0569 0.0923 Uiso calc . 1.00 . H5 1.0719 0.5282 1.1466 0.0919 Uiso calc . 1.00 . H6 1.0539 0.3611 1.3002 0.1225 Uiso calc . 1.00 . H7 1.1269 0.4199 1.2430 0.1225 Uiso calc . 1.00 . H8 1.1981 0.4357 1.4598 0.1149 Uiso calc . 1.00 . H9 1.1663 0.5145 1.4204 0.1149 Uiso calc . 1.00 . H10 1.0935 0.4555 1.4777 0.1149 Uiso calc . 1.00 . H11 0.3944 0.2135 0.9127 0.1969 Uiso calc . 1.00 . H12 0.3838 0.0776 0.8796 0.2498 Uiso calc . 1.00 . H13 0.5601 0.0368 0.9185 0.2996 Uiso calc . 1.00 . H14 0.6883 0.1289 1.1092 0.2088 Uiso calc . 1.00 . H15 0.6932 0.2610 1.1034 0.1944 Uiso calc . 1.00 . H16 0.4436 0.3329 1.0313 0.3653 Uiso calc . 1.00 . H17 0.5591 0.3621 1.1209 0.3653 Uiso calc . 1.00 . H18 0.6200 0.3710 0.9607 0.2716 Uiso calc . 1.00 . H19 0.5056 0.3390 0.8695 0.2716 Uiso calc . 1.00 . H20 0.5352 0.4225 0.9537 0.2716 Uiso calc . 1.00 . #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 5034 _refine_ls_number_parameters 254 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0872 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.1611 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 0.144 _refine_ls_shift/esd_max 1.2990 _refine_ls_shift/esd_mean 0.0660 _refine_diff_density_min -0.81 _refine_diff_density_max 2.23 #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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 NI1 S1 2.152(3) 1_555 1_555 yes NI1 S2 2.148(3) 1_555 1_555 yes NI1 S3 2.159(3) 1_555 1_555 yes NI1 S4 2.146(3) 1_555 1_555 yes NI2 S5 2.147(3) 1_555 1_555 yes NI2 S6 2.139(3) 1_555 1_555 yes NI2 S7 2.145(3) 1_555 1_555 yes NI2 S8 2.138(3) 1_555 1_555 yes NI3 S9 2.148(3) 1_555 1_555 yes NI3 S9 2.148(3) 1_555 2_757 yes NI3 S10 2.153(3) 1_555 1_555 yes NI3 S10 2.153(3) 1_555 2_757 yes S1 C1 1.71(1) 1_555 1_555 yes S2 C2 1.723(9) 1_555 1_555 yes S3 C3 1.715(9) 1_555 1_555 yes S4 C4 1.722(9) 1_555 1_555 yes S5 C9 1.71(1) 1_555 1_555 yes S6 C10 1.750(9) 1_555 1_555 yes S7 C11 1.694(9) 1_555 1_555 yes S8 C12 1.69(1) 1_555 1_555 yes S9 C17 1.725(9) 1_555 1_555 yes S10 C18 1.75(1) 1_555 1_555 yes N1 C5 1.15(1) 1_555 1_555 yes N2 C6 1.16(1) 1_555 1_555 yes N3 C7 1.14(1) 1_555 1_555 yes N4 C8 1.19(1) 1_555 1_555 yes N5 C13 1.15(1) 1_555 1_555 yes N6 C14 1.14(1) 1_555 1_555 yes N7 C15 1.16(1) 1_555 1_555 yes N8 C16 1.16(1) 1_555 1_555 yes N9 C19 1.15(1) 1_555 1_555 yes N10 C20 1.17(2) 1_555 1_555 yes N11 C21 1.36(1) 1_555 1_555 yes N11 C22 2.37(2) 1_555 1_555 yes N11 C24 2.31(2) 1_555 1_555 yes N11 C25 1.34(1) 1_555 1_555 yes N11 C26 1.45(2) 1_555 1_555 yes N11 C27 2.42(2) 1_555 1_555 yes N12 C28 1.23(2) 1_555 1_555 yes N12 C29 2.27(3) 1_555 1_555 yes N12 C31 2.30(3) 1_555 1_555 yes N12 C32 1.76(5) 1_555 1_555 yes N12 C33 2.47(4) 1_555 1_555 yes N12 C34 1.36(3) 1_555 1_555 yes C1 C2 1.35(1) 1_555 1_555 yes C1 C5 1.44(1) 1_555 1_555 yes C1 C6 2.42(1) 1_555 1_555 yes C2 C5 2.43(1) 1_555 1_555 yes C2 C6 1.41(1) 1_555 1_555 yes C3 C4 1.36(1) 1_555 1_555 yes C3 C7 1.44(1) 1_555 1_555 yes C3 C8 2.38(1) 1_555 1_555 yes C4 C7 2.42(1) 1_555 1_555 yes C4 C8 1.37(1) 1_555 1_555 yes C9 C10 1.35(1) 1_555 1_555 yes C9 C13 1.42(1) 1_555 1_555 yes C9 C14 2.44(2) 1_555 1_555 yes C10 C13 2.40(1) 1_555 1_555 yes C10 C14 1.40(1) 1_555 1_555 yes C11 C12 1.40(1) 1_555 1_555 yes C11 C15 1.40(1) 1_555 1_555 yes C11 C16 2.44(1) 1_555 1_555 yes C12 C15 2.44(1) 1_555 1_555 yes C12 C16 1.41(1) 1_555 1_555 yes C17 C18 1.32(1) 1_555 1_555 yes C17 C19 1.41(1) 1_555 1_555 yes C17 C20 2.42(1) 1_555 1_555 yes C18 C19 2.38(1) 1_555 1_555 yes C18 C20 1.43(1) 1_555 1_555 yes C21 C22 1.37(2) 1_555 1_555 yes C21 C23 2.39(2) 1_555 1_555 yes C21 C25 2.32(2) 1_555 1_555 yes C21 C26 2.40(2) 1_555 1_555 yes C22 C23 1.40(2) 1_555 1_555 yes C22 C24 2.38(2) 1_555 1_555 yes C23 C24 1.37(2) 1_555 1_555 yes C23 C25 2.31(2) 1_555 1_555 yes C24 C25 1.28(2) 1_555 1_555 yes C25 C26 2.46(2) 1_555 1_555 yes C26 C27 1.50(2) 1_555 1_555 yes C28 C29 1.27(3) 1_555 1_555 yes C28 C30 2.12(4) 1_555 1_555 yes C28 C34 2.24(3) 1_555 1_555 yes C29 C30 1.27(4) 1_555 1_555 yes C29 C31 2.36(4) 1_555 1_555 yes C30 C31 1.55(3) 1_555 1_555 yes C30 C34 2.43(3) 1_555 1_555 yes C31 C34 1.37(3) 1_555 1_555 yes C32 C33 1.43(5) 1_555 1_555 yes C35 C36 1.27(4) 1_555 1_555 yes C35 C37 2.48(4) 1_555 1_555 yes C35 C38 1.96(4) 1_555 1_555 yes C35 C39 1.04(5) 1_555 1_555 yes C36 C37 1.48(3) 1_555 1_555 yes C36 C38 1.51(4) 1_555 1_555 yes C36 C38 2.21(4) 1_555 2_666 yes C36 C39 1.82(6) 1_555 1_555 yes C37 C37 2.19(5) 1_555 2_666 yes C37 C38 1.01(4) 1_555 1_555 yes C37 C38 1.28(5) 1_555 2_666 yes C37 C39 2.44(6) 1_555 1_555 yes C37 C39 1.72(5) 1_555 2_666 yes C38 C38 0.73(6) 1_555 2_666 yes C38 C39 1.58(6) 1_555 1_555 yes C38 C39 2.08(7) 1_555 2_666 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 S1 NI1 S2 92.50(10) 1_555 1_555 1_555 yes S1 NI1 S3 87.93(9) 1_555 1_555 1_555 yes S1 NI1 S4 179.6(1) 1_555 1_555 1_555 yes S2 NI1 S3 178.71(10) 1_555 1_555 1_555 yes S2 NI1 S4 87.19(10) 1_555 1_555 1_555 yes S3 NI1 S4 92.38(10) 1_555 1_555 1_555 yes S5 NI2 S6 92.4(1) 1_555 1_555 1_555 yes S5 NI2 S7 88.0(1) 1_555 1_555 1_555 yes S5 NI2 S8 179.6(1) 1_555 1_555 1_555 yes S6 NI2 S7 177.2(1) 1_555 1_555 1_555 yes S6 NI2 S8 87.3(1) 1_555 1_555 1_555 yes S7 NI2 S8 92.3(1) 1_555 1_555 1_555 yes S9 NI3 S9 180.0 1_555 1_555 2_757 yes S9 NI3 S10 92.57(10) 1_555 1_555 1_555 yes S9 NI3 S10 87.43(10) 1_555 1_555 2_757 yes S9 NI3 S10 87.43(10) 2_757 1_555 1_555 yes S9 NI3 S10 92.57(10) 2_757 1_555 2_757 yes S10 NI3 S10 180.0 1_555 1_555 2_757 yes NI1 S1 C1 102.5(3) 1_555 1_555 1_555 yes NI1 S2 C2 103.5(3) 1_555 1_555 1_555 yes NI1 S3 C3 102.3(3) 1_555 1_555 1_555 yes NI1 S4 C4 104.1(3) 1_555 1_555 1_555 yes NI2 S5 C9 103.3(3) 1_555 1_555 1_555 yes NI2 S6 C10 103.4(3) 1_555 1_555 1_555 yes NI2 S7 C11 103.8(3) 1_555 1_555 1_555 yes NI2 S8 C12 104.1(3) 1_555 1_555 1_555 yes NI3 S9 C17 103.3(3) 1_555 1_555 1_555 yes NI3 S10 C18 102.3(3) 1_555 1_555 1_555 yes C21 N11 C22 30.1(6) 1_555 1_555 1_555 yes C21 N11 C24 91.2(7) 1_555 1_555 1_555 yes C21 N11 C25 118.8(10) 1_555 1_555 1_555 yes C21 N11 C26 117(1) 1_555 1_555 1_555 yes C21 N11 C27 112.3(8) 1_555 1_555 1_555 yes C21 N11 H1 23.4(5) 1_555 1_555 1_555 no C21 N11 H5 144.9(8) 1_555 1_555 1_555 no C21 N11 H6 98.4(7) 1_555 1_555 1_555 no C21 N11 H7 143.0(8) 1_555 1_555 1_555 no C22 N11 C24 61.0(5) 1_555 1_555 1_555 yes C22 N11 C25 88.7(7) 1_555 1_555 1_555 yes C22 N11 C26 147.5(9) 1_555 1_555 1_555 yes C22 N11 C27 134.5(6) 1_555 1_555 1_555 yes C22 N11 H1 53.6(4) 1_555 1_555 1_555 no C22 N11 H5 114.8(5) 1_555 1_555 1_555 no C22 N11 H6 127.0(5) 1_555 1_555 1_555 no C22 N11 H7 166.9(5) 1_555 1_555 1_555 no C24 N11 C25 27.6(6) 1_555 1_555 1_555 yes C24 N11 C26 151.3(9) 1_555 1_555 1_555 yes C24 N11 C27 137.4(6) 1_555 1_555 1_555 yes C24 N11 H1 114.6(5) 1_555 1_555 1_555 no C24 N11 H5 53.7(4) 1_555 1_555 1_555 no C24 N11 H6 160.3(6) 1_555 1_555 1_555 no C24 N11 H7 123.2(6) 1_555 1_555 1_555 no C25 N11 C26 123(1) 1_555 1_555 1_555 yes C25 N11 C27 117.7(8) 1_555 1_555 1_555 yes C25 N11 H1 142.1(8) 1_555 1_555 1_555 no C25 N11 H5 26.1(5) 1_555 1_555 1_555 no C25 N11 H6 139.5(8) 1_555 1_555 1_555 no C25 N11 H7 96.4(7) 1_555 1_555 1_555 no C26 N11 C27 35.6(8) 1_555 1_555 1_555 yes C26 N11 H1 94.0(8) 1_555 1_555 1_555 no C26 N11 H5 97.7(8) 1_555 1_555 1_555 no C26 N11 H6 23.5(6) 1_555 1_555 1_555 no C26 N11 H7 28.9(7) 1_555 1_555 1_555 no C27 N11 H1 92.2(5) 1_555 1_555 1_555 no C27 N11 H5 96.3(5) 1_555 1_555 1_555 no C27 N11 H6 53.3(4) 1_555 1_555 1_555 no C27 N11 H7 52.7(5) 1_555 1_555 1_555 no H1 N11 H5 168.1(5) 1_555 1_555 1_555 no H1 N11 H6 76.5(3) 1_555 1_555 1_555 no H1 N11 H7 120.9(4) 1_555 1_555 1_555 no H5 N11 H6 115.3(4) 1_555 1_555 1_555 no H5 N11 H7 71.0(3) 1_555 1_555 1_555 no H6 N11 H7 44.6(2) 1_555 1_555 1_555 no C28 N12 C29 24(1) 1_555 1_555 1_555 yes C28 N12 C31 86(1) 1_555 1_555 1_555 yes C28 N12 C32 122(2) 1_555 1_555 1_555 yes C28 N12 C33 121(1) 1_555 1_555 1_555 yes C28 N12 C34 119(2) 1_555 1_555 1_555 yes C28 N12 H11 33(1) 1_555 1_555 1_555 no C28 N12 H15 143(1) 1_555 1_555 1_555 no C28 N12 H16 97(1) 1_555 1_555 1_555 no C28 N12 H17 136(1) 1_555 1_555 1_555 no C28 N12 H18 133(1) 1_555 1_555 1_555 no C28 N12 H19 97(1) 1_555 1_555 1_555 no C29 N12 C31 62(1) 1_555 1_555 1_555 yes C29 N12 C32 144(2) 1_555 1_555 1_555 yes C29 N12 C33 144(1) 1_555 1_555 1_555 yes C29 N12 C34 94(1) 1_555 1_555 1_555 yes C29 N12 H11 58.3(10) 1_555 1_555 1_555 no C29 N12 H15 118(1) 1_555 1_555 1_555 no C29 N12 H16 121(1) 1_555 1_555 1_555 no C29 N12 H17 155(1) 1_555 1_555 1_555 no C29 N12 H18 146(1) 1_555 1_555 1_555 no C29 N12 H19 117(1) 1_555 1_555 1_555 no C31 N12 C32 143(1) 1_555 1_555 1_555 yes C31 N12 C33 147(1) 1_555 1_555 1_555 yes C31 N12 C34 32(1) 1_555 1_555 1_555 yes C31 N12 H11 120(1) 1_555 1_555 1_555 no C31 N12 H15 57.0(8) 1_555 1_555 1_555 no C31 N12 H16 160(1) 1_555 1_555 1_555 no C31 N12 H17 129.2(10) 1_555 1_555 1_555 no C31 N12 H18 121.2(10) 1_555 1_555 1_555 no C31 N12 H19 142(1) 1_555 1_555 1_555 no C32 N12 C33 34(1) 1_555 1_555 1_555 yes C32 N12 C34 115(2) 1_555 1_555 1_555 yes C32 N12 H11 90(1) 1_555 1_555 1_555 no C32 N12 H15 92(1) 1_555 1_555 1_555 no C32 N12 H16 25(1) 1_555 1_555 1_555 no C32 N12 H17 15(1) 1_555 1_555 1_555 no C32 N12 H18 55(1) 1_555 1_555 1_555 no C32 N12 H19 61(1) 1_555 1_555 1_555 no C33 N12 C34 115(1) 1_555 1_555 1_555 yes C33 N12 H11 89(1) 1_555 1_555 1_555 no C33 N12 H15 92(1) 1_555 1_555 1_555 no C33 N12 H16 41.1(9) 1_555 1_555 1_555 no C33 N12 H17 39.2(8) 1_555 1_555 1_555 no C33 N12 H18 27.1(9) 1_555 1_555 1_555 no C33 N12 H19 29.9(8) 1_555 1_555 1_555 no C34 N12 H11 152(1) 1_555 1_555 1_555 no C34 N12 H15 24(1) 1_555 1_555 1_555 no C34 N12 H16 140(1) 1_555 1_555 1_555 no C34 N12 H17 100(1) 1_555 1_555 1_555 no C34 N12 H18 92(1) 1_555 1_555 1_555 no C34 N12 H19 125(1) 1_555 1_555 1_555 no H11 N12 H15 176(1) 1_555 1_555 1_555 no H11 N12 H16 65.7(6) 1_555 1_555 1_555 no H11 N12 H17 105.8(9) 1_555 1_555 1_555 no H11 N12 H18 109.2(8) 1_555 1_555 1_555 no H11 N12 H19 72.6(6) 1_555 1_555 1_555 no H15 N12 H16 117.5(8) 1_555 1_555 1_555 no H15 N12 H17 77.4(6) 1_555 1_555 1_555 no H15 N12 H18 72.3(5) 1_555 1_555 1_555 no H15 N12 H19 108.5(7) 1_555 1_555 1_555 no H16 N12 H17 40.1(3) 1_555 1_555 1_555 no H16 N12 H18 68.0(5) 1_555 1_555 1_555 no H16 N12 H19 55.6(4) 1_555 1_555 1_555 no H17 N12 H18 52.7(4) 1_555 1_555 1_555 no H17 N12 H19 68.7(5) 1_555 1_555 1_555 no H18 N12 H19 37.0(3) 1_555 1_555 1_555 no S1 C1 C2 122.1(7) 1_555 1_555 1_555 yes S1 C1 C5 116.5(8) 1_555 1_555 1_555 yes S1 C1 C6 151.4(6) 1_555 1_555 1_555 yes C2 C1 C5 121.3(9) 1_555 1_555 1_555 yes C2 C1 C6 29.4(5) 1_555 1_555 1_555 yes C5 C1 C6 92.0(7) 1_555 1_555 1_555 yes S2 C2 C1 119.4(7) 1_555 1_555 1_555 yes S2 C2 C5 149.7(6) 1_555 1_555 1_555 yes S2 C2 C6 118.0(7) 1_555 1_555 1_555 yes C1 C2 C5 30.4(5) 1_555 1_555 1_555 yes C1 C2 C6 122.6(8) 1_555 1_555 1_555 yes C5 C2 C6 92.3(6) 1_555 1_555 1_555 yes S3 C3 C4 122.5(7) 1_555 1_555 1_555 yes S3 C3 C7 117.7(7) 1_555 1_555 1_555 yes S3 C3 C8 151.9(6) 1_555 1_555 1_555 yes C4 C3 C7 119.8(8) 1_555 1_555 1_555 yes C4 C3 C8 29.4(5) 1_555 1_555 1_555 yes C7 C3 C8 90.4(6) 1_555 1_555 1_555 yes S4 C4 C3 118.7(7) 1_555 1_555 1_555 yes S4 C4 C7 149.8(5) 1_555 1_555 1_555 yes S4 C4 C8 119.6(7) 1_555 1_555 1_555 yes C3 C4 C7 31.1(5) 1_555 1_555 1_555 yes C3 C4 C8 121.7(9) 1_555 1_555 1_555 yes C7 C4 C8 90.6(6) 1_555 1_555 1_555 yes N1 C5 C1 178(1) 1_555 1_555 1_555 yes N1 C5 C2 151(1) 1_555 1_555 1_555 yes C1 C5 C2 28.3(5) 1_555 1_555 1_555 yes N2 C6 C1 152.6(9) 1_555 1_555 1_555 yes N2 C6 C2 176(1) 1_555 1_555 1_555 yes C1 C6 C2 28.0(5) 1_555 1_555 1_555 yes N3 C7 C3 175.6(10) 1_555 1_555 1_555 yes N3 C7 C4 154.7(9) 1_555 1_555 1_555 yes C3 C7 C4 29.2(5) 1_555 1_555 1_555 yes N4 C8 C3 151.3(9) 1_555 1_555 1_555 yes N4 C8 C4 179(1) 1_555 1_555 1_555 yes C3 C8 C4 29.0(5) 1_555 1_555 1_555 yes S5 C9 C10 121.9(8) 1_555 1_555 1_555 yes S5 C9 C13 117.9(8) 1_555 1_555 1_555 yes S5 C9 C14 149.9(6) 1_555 1_555 1_555 yes C10 C9 C13 120.2(9) 1_555 1_555 1_555 yes C10 C9 C14 28.0(5) 1_555 1_555 1_555 yes C13 C9 C14 92.1(7) 1_555 1_555 1_555 yes S6 C10 C9 118.9(8) 1_555 1_555 1_555 yes S6 C10 C13 149.7(6) 1_555 1_555 1_555 yes S6 C10 C14 115.9(7) 1_555 1_555 1_555 yes C9 C10 C13 30.8(6) 1_555 1_555 1_555 yes C9 C10 C14 125.2(9) 1_555 1_555 1_555 yes C13 C10 C14 94.4(7) 1_555 1_555 1_555 yes S7 C11 C12 120.0(8) 1_555 1_555 1_555 yes S7 C11 C15 118.9(7) 1_555 1_555 1_555 yes S7 C11 C16 150.1(6) 1_555 1_555 1_555 yes C12 C11 C15 121.1(9) 1_555 1_555 1_555 yes C12 C11 C16 30.1(5) 1_555 1_555 1_555 yes C15 C11 C16 91.1(7) 1_555 1_555 1_555 yes S8 C12 C11 119.7(7) 1_555 1_555 1_555 yes S8 C12 C15 149.2(6) 1_555 1_555 1_555 yes S8 C12 C16 120.0(8) 1_555 1_555 1_555 yes C11 C12 C15 29.5(5) 1_555 1_555 1_555 yes C11 C12 C16 120.2(9) 1_555 1_555 1_555 yes C15 C12 C16 90.7(7) 1_555 1_555 1_555 yes N5 C13 C9 178(1) 1_555 1_555 1_555 yes N5 C13 C10 151(1) 1_555 1_555 1_555 yes C9 C13 C10 29.0(5) 1_555 1_555 1_555 yes N6 C14 C9 153(1) 1_555 1_555 1_555 yes N6 C14 C10 177(1) 1_555 1_555 1_555 yes C9 C14 C10 26.8(5) 1_555 1_555 1_555 yes N7 C15 C11 176(1) 1_555 1_555 1_555 yes N7 C15 C12 152.9(9) 1_555 1_555 1_555 yes C11 C15 C12 29.4(5) 1_555 1_555 1_555 yes N8 C16 C11 152.3(10) 1_555 1_555 1_555 yes N8 C16 C12 176(1) 1_555 1_555 1_555 yes C11 C16 C12 29.8(5) 1_555 1_555 1_555 yes S9 C17 C18 120.6(7) 1_555 1_555 1_555 yes S9 C17 C19 118.3(7) 1_555 1_555 1_555 yes S9 C17 C20 150.2(6) 1_555 1_555 1_555 yes C18 C17 C19 120.8(9) 1_555 1_555 1_555 yes C18 C17 C20 29.6(5) 1_555 1_555 1_555 yes C19 C17 C20 91.5(7) 1_555 1_555 1_555 yes S10 C18 C17 121.2(7) 1_555 1_555 1_555 yes S10 C18 C19 151.7(6) 1_555 1_555 1_555 yes S10 C18 C20 115.5(8) 1_555 1_555 1_555 yes C17 C18 C19 30.7(5) 1_555 1_555 1_555 yes C17 C18 C20 123.2(9) 1_555 1_555 1_555 yes C19 C18 C20 92.8(7) 1_555 1_555 1_555 yes N9 C19 C17 177(1) 1_555 1_555 1_555 yes N9 C19 C18 149.1(10) 1_555 1_555 1_555 yes C17 C19 C18 28.5(5) 1_555 1_555 1_555 yes N10 C20 C17 147(1) 1_555 1_555 1_555 yes N10 C20 C18 174(1) 1_555 1_555 1_555 yes C17 C20 C18 27.2(5) 1_555 1_555 1_555 yes N11 C21 C22 120(1) 1_555 1_555 1_555 yes N11 C21 C23 89.1(8) 1_555 1_555 1_555 yes N11 C21 C25 30.4(6) 1_555 1_555 1_555 yes N11 C21 C26 32.4(6) 1_555 1_555 1_555 yes N11 C21 H1 122(1) 1_555 1_555 1_555 no N11 C21 H2 143.5(9) 1_555 1_555 1_555 no C22 C21 C23 30.9(7) 1_555 1_555 1_555 yes C22 C21 C25 89.7(8) 1_555 1_555 1_555 yes C22 C21 C26 152(1) 1_555 1_555 1_555 yes C22 C21 H1 117(1) 1_555 1_555 1_555 no C22 C21 H2 23.5(6) 1_555 1_555 1_555 no C23 C21 C25 58.8(5) 1_555 1_555 1_555 yes C23 C21 C26 121.5(7) 1_555 1_555 1_555 yes C23 C21 H1 148(1) 1_555 1_555 1_555 no C23 C21 H2 54.4(4) 1_555 1_555 1_555 no C25 C21 C26 62.8(6) 1_555 1_555 1_555 yes C25 C21 H1 152.5(10) 1_555 1_555 1_555 no C25 C21 H2 113.1(6) 1_555 1_555 1_555 no C26 C21 H1 90.0(8) 1_555 1_555 1_555 no C26 C21 H2 175.9(7) 1_555 1_555 1_555 no H1 C21 H2 94.1(8) 1_555 1_555 1_555 no N11 C22 C21 29.8(6) 1_555 1_555 1_555 yes N11 C22 C23 89.0(8) 1_555 1_555 1_555 yes N11 C22 C24 58.3(5) 1_555 1_555 1_555 yes N11 C22 H1 54.9(4) 1_555 1_555 1_555 no N11 C22 H2 151(1) 1_555 1_555 1_555 no N11 C22 H3 112.4(6) 1_555 1_555 1_555 no C21 C22 C23 118(1) 1_555 1_555 1_555 yes C21 C22 C24 88.1(8) 1_555 1_555 1_555 yes C21 C22 H1 25.1(6) 1_555 1_555 1_555 no C21 C22 H2 121(1) 1_555 1_555 1_555 no C21 C22 H3 142.2(10) 1_555 1_555 1_555 no C23 C22 C24 30.7(7) 1_555 1_555 1_555 yes C23 C22 H1 143.9(10) 1_555 1_555 1_555 no C23 C22 H2 119(1) 1_555 1_555 1_555 no C23 C22 H3 23.4(5) 1_555 1_555 1_555 no C24 C22 H1 113.2(6) 1_555 1_555 1_555 no C24 C22 H2 149(1) 1_555 1_555 1_555 no C24 C22 H3 54.2(4) 1_555 1_555 1_555 no H1 C22 H2 96.7(8) 1_555 1_555 1_555 no H1 C22 H3 167.3(7) 1_555 1_555 1_555 no H2 C22 H3 96.1(8) 1_555 1_555 1_555 no C21 C23 C22 30.2(6) 1_555 1_555 1_555 yes C21 C23 C24 87.6(8) 1_555 1_555 1_555 yes C21 C23 C25 59.3(5) 1_555 1_555 1_555 yes C21 C23 H2 54.3(4) 1_555 1_555 1_555 no C21 C23 H3 151(1) 1_555 1_555 1_555 no C21 C23 H4 114.9(6) 1_555 1_555 1_555 no C22 C23 C24 117(1) 1_555 1_555 1_555 yes C22 C23 C25 89.5(8) 1_555 1_555 1_555 yes C22 C23 H2 24.1(6) 1_555 1_555 1_555 no C22 C23 H3 121(1) 1_555 1_555 1_555 no C22 C23 H4 145.1(10) 1_555 1_555 1_555 no C24 C23 C25 28.3(7) 1_555 1_555 1_555 yes C24 C23 H2 141.9(10) 1_555 1_555 1_555 no C24 C23 H3 120(1) 1_555 1_555 1_555 no C24 C23 H4 27.3(6) 1_555 1_555 1_555 no C25 C23 H2 113.6(6) 1_555 1_555 1_555 no C25 C23 H3 148(1) 1_555 1_555 1_555 no C25 C23 H4 55.6(4) 1_555 1_555 1_555 no H2 C23 H3 97.4(8) 1_555 1_555 1_555 no H2 C23 H4 168.7(7) 1_555 1_555 1_555 no H3 C23 H4 93.6(8) 1_555 1_555 1_555 no N11 C24 C22 60.6(5) 1_555 1_555 1_555 yes N11 C24 C23 92.0(9) 1_555 1_555 1_555 yes N11 C24 C25 29.0(7) 1_555 1_555 1_555 yes N11 C24 H3 115.9(7) 1_555 1_555 1_555 no N11 C24 H4 154(1) 1_555 1_555 1_555 no N11 C24 H5 55.8(4) 1_555 1_555 1_555 no C22 C24 C23 31.4(7) 1_555 1_555 1_555 yes C22 C24 C25 89.7(9) 1_555 1_555 1_555 yes C22 C24 H3 55.3(4) 1_555 1_555 1_555 no C22 C24 H4 144(1) 1_555 1_555 1_555 no C22 C24 H5 116.4(7) 1_555 1_555 1_555 no C23 C24 C25 121(1) 1_555 1_555 1_555 yes C23 C24 H3 24.0(6) 1_555 1_555 1_555 no C23 C24 H4 113(1) 1_555 1_555 1_555 no C23 C24 H5 147(1) 1_555 1_555 1_555 no C25 C24 H3 144(1) 1_555 1_555 1_555 no C25 C24 H4 125(1) 1_555 1_555 1_555 no C25 C24 H5 26.8(6) 1_555 1_555 1_555 no H3 C24 H4 89.4(8) 1_555 1_555 1_555 no H3 C24 H5 171.6(8) 1_555 1_555 1_555 no H4 C24 H5 99.0(9) 1_555 1_555 1_555 no N11 C25 C21 30.8(6) 1_555 1_555 1_555 yes N11 C25 C23 92.8(8) 1_555 1_555 1_555 yes N11 C25 C24 123(1) 1_555 1_555 1_555 yes N11 C25 C26 29.3(6) 1_555 1_555 1_555 yes N11 C25 H4 146.7(9) 1_555 1_555 1_555 no N11 C25 H5 118(1) 1_555 1_555 1_555 no C21 C25 C23 61.9(5) 1_555 1_555 1_555 yes C21 C25 C24 92.5(9) 1_555 1_555 1_555 yes C21 C25 C26 60.0(6) 1_555 1_555 1_555 yes C21 C25 H4 115.8(6) 1_555 1_555 1_555 no C21 C25 H5 149.0(10) 1_555 1_555 1_555 no C23 C25 C24 30.6(7) 1_555 1_555 1_555 yes C23 C25 C26 122.0(7) 1_555 1_555 1_555 yes C23 C25 H4 53.9(4) 1_555 1_555 1_555 no C23 C25 H5 149.1(10) 1_555 1_555 1_555 no C24 C25 C26 152(1) 1_555 1_555 1_555 yes C24 C25 H4 23.4(7) 1_555 1_555 1_555 no C24 C25 H5 118(1) 1_555 1_555 1_555 no C26 C25 H4 175.8(7) 1_555 1_555 1_555 no C26 C25 H5 88.9(8) 1_555 1_555 1_555 no H4 C25 H5 95.2(8) 1_555 1_555 1_555 no N11 C26 C21 30.2(6) 1_555 1_555 1_555 yes N11 C26 C25 26.9(6) 1_555 1_555 1_555 yes N11 C26 C27 110(1) 1_555 1_555 1_555 yes N11 C26 H6 118(1) 1_555 1_555 1_555 no N11 C26 H7 108(1) 1_555 1_555 1_555 no N11 C26 H8 136(1) 1_555 1_555 1_555 no N11 C26 H9 94.5(9) 1_555 1_555 1_555 no N11 C26 H10 97.7(10) 1_555 1_555 1_555 no C21 C26 C25 57.1(6) 1_555 1_555 1_555 yes C21 C26 C27 107(1) 1_555 1_555 1_555 yes C21 C26 H6 93(1) 1_555 1_555 1_555 no C21 C26 H7 135(1) 1_555 1_555 1_555 no C21 C26 H8 129.5(8) 1_555 1_555 1_555 no C21 C26 H9 103.8(7) 1_555 1_555 1_555 no C21 C26 H10 84.2(7) 1_555 1_555 1_555 no C25 C26 C27 108(1) 1_555 1_555 1_555 yes C25 C26 H6 136(1) 1_555 1_555 1_555 no C25 C26 H7 83.4(10) 1_555 1_555 1_555 no C25 C26 H8 130.3(8) 1_555 1_555 1_555 no C25 C26 H9 86.1(6) 1_555 1_555 1_555 no C25 C26 H10 109.2(8) 1_555 1_555 1_555 no C27 C26 H6 111(1) 1_555 1_555 1_555 no C27 C26 H7 102(1) 1_555 1_555 1_555 no C27 C26 H8 26.1(7) 1_555 1_555 1_555 no C27 C26 H9 24.5(7) 1_555 1_555 1_555 no C27 C26 H10 28.4(7) 1_555 1_555 1_555 no H6 C26 H7 104(1) 1_555 1_555 1_555 no H6 C26 H8 93(1) 1_555 1_555 1_555 no H6 C26 H9 135(1) 1_555 1_555 1_555 no H6 C26 H10 97(1) 1_555 1_555 1_555 no H7 C26 H8 90.0(10) 1_555 1_555 1_555 no H7 C26 H9 91.1(10) 1_555 1_555 1_555 no H7 C26 H10 131(1) 1_555 1_555 1_555 no H8 C26 H9 44.7(3) 1_555 1_555 1_555 no H8 C26 H10 45.3(3) 1_555 1_555 1_555 no H9 C26 H10 45.5(3) 1_555 1_555 1_555 no N11 C27 C26 34.2(8) 1_555 1_555 1_555 yes N11 C27 H6 54.1(4) 1_555 1_555 1_555 no N11 C27 H7 53.8(4) 1_555 1_555 1_555 no N11 C27 H8 144(1) 1_555 1_555 1_555 no N11 C27 H9 90(1) 1_555 1_555 1_555 no N11 C27 H10 89(1) 1_555 1_555 1_555 no C26 C27 H6 25.1(7) 1_555 1_555 1_555 no C26 C27 H7 30.3(7) 1_555 1_555 1_555 no C26 C27 H8 110(1) 1_555 1_555 1_555 no C26 C27 H9 112(1) 1_555 1_555 1_555 no C26 C27 H10 104(1) 1_555 1_555 1_555 no H6 C27 H7 45.2(3) 1_555 1_555 1_555 no H6 C27 H8 93(1) 1_555 1_555 1_555 no H6 C27 H9 137(1) 1_555 1_555 1_555 no H6 C27 H10 92(1) 1_555 1_555 1_555 no H7 C27 H8 94(1) 1_555 1_555 1_555 no H7 C27 H9 96(1) 1_555 1_555 1_555 no H7 C27 H10 134(1) 1_555 1_555 1_555 no H8 C27 H9 111(1) 1_555 1_555 1_555 no H8 C27 H10 106(1) 1_555 1_555 1_555 no H9 C27 H10 111(1) 1_555 1_555 1_555 no N12 C28 C29 130(2) 1_555 1_555 1_555 yes N12 C28 C30 99(1) 1_555 1_555 1_555 yes N12 C28 C34 32(1) 1_555 1_555 1_555 yes N12 C28 H11 104(2) 1_555 1_555 1_555 no N12 C28 H12 153(2) 1_555 1_555 1_555 no C29 C28 C30 33(1) 1_555 1_555 1_555 yes C29 C28 C34 98(2) 1_555 1_555 1_555 yes C29 C28 H11 124(2) 1_555 1_555 1_555 no C29 C28 H12 22(1) 1_555 1_555 1_555 no C30 C28 C34 67(1) 1_555 1_555 1_555 yes C30 C28 H11 153(2) 1_555 1_555 1_555 no C30 C28 H12 55(1) 1_555 1_555 1_555 no C34 C28 H11 136(1) 1_555 1_555 1_555 no C34 C28 H12 121(1) 1_555 1_555 1_555 no H11 C28 H12 101(1) 1_555 1_555 1_555 no N12 C29 C28 24(1) 1_555 1_555 1_555 yes N12 C29 C30 91(2) 1_555 1_555 1_555 yes N12 C29 C31 59.7(10) 1_555 1_555 1_555 yes N12 C29 H11 48.8(9) 1_555 1_555 1_555 no N12 C29 H12 145(2) 1_555 1_555 1_555 no N12 C29 H13 108(1) 1_555 1_555 1_555 no C28 C29 C30 113(3) 1_555 1_555 1_555 yes C28 C29 C31 83(1) 1_555 1_555 1_555 yes C28 C29 H11 24(1) 1_555 1_555 1_555 no C28 C29 H12 121(3) 1_555 1_555 1_555 no C28 C29 H13 131(2) 1_555 1_555 1_555 no C30 C29 C31 37(1) 1_555 1_555 1_555 yes C30 C29 H11 136(2) 1_555 1_555 1_555 no C30 C29 H12 121(3) 1_555 1_555 1_555 no C30 C29 H13 17(1) 1_555 1_555 1_555 no C31 C29 H11 108(1) 1_555 1_555 1_555 no C31 C29 H12 153(2) 1_555 1_555 1_555 no C31 C29 H13 52.3(10) 1_555 1_555 1_555 no H11 C29 H12 97(2) 1_555 1_555 1_555 no H11 C29 H13 153(1) 1_555 1_555 1_555 no H12 C29 H13 104(2) 1_555 1_555 1_555 no C28 C30 C29 33(1) 1_555 1_555 1_555 yes C28 C30 C31 86(1) 1_555 1_555 1_555 yes C28 C30 C34 58(1) 1_555 1_555 1_555 yes C28 C30 H12 55(1) 1_555 1_555 1_555 no C28 C30 H13 173(2) 1_555 1_555 1_555 no C28 C30 H14 102(1) 1_555 1_555 1_555 no C29 C30 C31 112(2) 1_555 1_555 1_555 yes C29 C30 C34 89(2) 1_555 1_555 1_555 yes C29 C30 H12 22(1) 1_555 1_555 1_555 no C29 C30 H13 140(3) 1_555 1_555 1_555 no C29 C30 H14 125(2) 1_555 1_555 1_555 no C31 C30 C34 31(1) 1_555 1_555 1_555 yes C31 C30 H12 133(2) 1_555 1_555 1_555 no C31 C30 H13 99(2) 1_555 1_555 1_555 no C31 C30 H14 16(1) 1_555 1_555 1_555 no C34 C30 H12 112(1) 1_555 1_555 1_555 no C34 C30 H13 128(2) 1_555 1_555 1_555 no C34 C30 H14 47.4(8) 1_555 1_555 1_555 no H12 C30 H13 117(2) 1_555 1_555 1_555 no H12 C30 H14 143(1) 1_555 1_555 1_555 no H13 C30 H14 83(1) 1_555 1_555 1_555 no N12 C31 C29 58(1) 1_555 1_555 1_555 yes N12 C31 C30 83(1) 1_555 1_555 1_555 yes N12 C31 C34 32(1) 1_555 1_555 1_555 yes N12 C31 H13 113(1) 1_555 1_555 1_555 no N12 C31 H14 138(1) 1_555 1_555 1_555 no N12 C31 H15 56.2(8) 1_555 1_555 1_555 no C29 C31 C30 29(1) 1_555 1_555 1_555 yes C29 C31 C34 90(1) 1_555 1_555 1_555 yes C29 C31 H13 58(1) 1_555 1_555 1_555 no C29 C31 H14 156(2) 1_555 1_555 1_555 no C29 C31 H15 114(1) 1_555 1_555 1_555 no C30 C31 C34 112(2) 1_555 1_555 1_555 yes C30 C31 H13 30(1) 1_555 1_555 1_555 no C30 C31 H14 138(2) 1_555 1_555 1_555 no C30 C31 H15 134(1) 1_555 1_555 1_555 no C34 C31 H13 140(1) 1_555 1_555 1_555 no C34 C31 H14 108(2) 1_555 1_555 1_555 no C34 C31 H15 23(1) 1_555 1_555 1_555 no H13 C31 H14 108(1) 1_555 1_555 1_555 no H13 C31 H15 155(1) 1_555 1_555 1_555 no H14 C31 H15 85(1) 1_555 1_555 1_555 no N12 C32 C33 100(3) 1_555 1_555 1_555 yes N12 C32 H16 104(3) 1_555 1_555 1_555 no N12 C32 H17 127(4) 1_555 1_555 1_555 no N12 C32 H18 79(2) 1_555 1_555 1_555 no N12 C32 H19 73(1) 1_555 1_555 1_555 no N12 C32 H20 113(2) 1_555 1_555 1_555 no C33 C32 H16 85(3) 1_555 1_555 1_555 no C33 C32 H17 88(4) 1_555 1_555 1_555 no C33 C32 H18 32(1) 1_555 1_555 1_555 no C33 C32 H19 32(1) 1_555 1_555 1_555 no C33 C32 H20 12(1) 1_555 1_555 1_555 no H16 C32 H17 127(5) 1_555 1_555 1_555 no H16 C32 H18 113(3) 1_555 1_555 1_555 no H16 C32 H19 75(2) 1_555 1_555 1_555 no H16 C32 H20 78(2) 1_555 1_555 1_555 no H17 C32 H18 82(3) 1_555 1_555 1_555 no H17 C32 H19 120(4) 1_555 1_555 1_555 no H17 C32 H20 84(3) 1_555 1_555 1_555 no H18 C32 H19 42(1) 1_555 1_555 1_555 no H18 C32 H20 43(1) 1_555 1_555 1_555 no H19 C32 H20 42.2(10) 1_555 1_555 1_555 no N12 C33 C32 44(2) 1_555 1_555 1_555 yes N12 C33 H16 61(1) 1_555 1_555 1_555 no N12 C33 H17 64(1) 1_555 1_555 1_555 no N12 C33 H18 77(1) 1_555 1_555 1_555 no N12 C33 H19 71(1) 1_555 1_555 1_555 no N12 C33 H20 167(3) 1_555 1_555 1_555 no C32 C33 H16 35(2) 1_555 1_555 1_555 no C32 C33 H17 27(1) 1_555 1_555 1_555 no C32 C33 H18 107(3) 1_555 1_555 1_555 no C32 C33 H19 108(3) 1_555 1_555 1_555 no C32 C33 H20 142(4) 1_555 1_555 1_555 no H16 C33 H17 56(1) 1_555 1_555 1_555 no H16 C33 H18 138(2) 1_555 1_555 1_555 no H16 C33 H19 94(1) 1_555 1_555 1_555 no H16 C33 H20 118(3) 1_555 1_555 1_555 no H17 C33 H18 99(2) 1_555 1_555 1_555 no H17 C33 H19 134(2) 1_555 1_555 1_555 no H17 C33 H20 126(3) 1_555 1_555 1_555 no H18 C33 H19 79(2) 1_555 1_555 1_555 no H18 C33 H20 103(3) 1_555 1_555 1_555 no H19 C33 H20 96(2) 1_555 1_555 1_555 no N12 C34 C28 28(1) 1_555 1_555 1_555 yes N12 C34 C30 82(1) 1_555 1_555 1_555 yes N12 C34 C31 114(2) 1_555 1_555 1_555 yes N12 C34 H14 141(1) 1_555 1_555 1_555 no N12 C34 H15 121(2) 1_555 1_555 1_555 no C28 C34 C30 53.8(10) 1_555 1_555 1_555 yes C28 C34 C31 86(1) 1_555 1_555 1_555 yes C28 C34 H14 114(1) 1_555 1_555 1_555 no C28 C34 H15 150(2) 1_555 1_555 1_555 no C30 C34 C31 35(1) 1_555 1_555 1_555 yes C30 C34 H14 65.4(10) 1_555 1_555 1_555 no C30 C34 H15 154(2) 1_555 1_555 1_555 no C31 C34 H14 29(1) 1_555 1_555 1_555 no C31 C34 H15 123(2) 1_555 1_555 1_555 no H14 C34 H15 94(1) 1_555 1_555 1_555 no C36 C35 C37 27(1) 1_555 1_555 1_555 yes C36 C35 C38 50(1) 1_555 1_555 1_555 yes C36 C35 C39 103(3) 1_555 1_555 1_555 yes C37 C35 C38 22(1) 1_555 1_555 1_555 yes C37 C35 C39 75(3) 1_555 1_555 1_555 yes C38 C35 C39 53(3) 1_555 1_555 1_555 yes C35 C36 C37 128(2) 1_555 1_555 1_555 yes C35 C36 C38 89(2) 1_555 1_555 1_555 yes C35 C36 C38 94(2) 1_555 1_555 2_666 yes C35 C36 C39 33(2) 1_555 1_555 1_555 yes C37 C36 C38 39(1) 1_555 1_555 1_555 yes C37 C36 C38 33(1) 1_555 1_555 2_666 yes C37 C36 C39 94(2) 1_555 1_555 1_555 yes C38 C36 C38 6(2) 1_555 1_555 2_666 yes C38 C36 C39 55(2) 1_555 1_555 1_555 yes C38 C36 C39 61(2) 2_666 1_555 1_555 yes C35 C37 C36 23(1) 1_555 1_555 1_555 yes C35 C37 C37 67(1) 1_555 1_555 2_666 yes C35 C37 C38 48(2) 1_555 1_555 1_555 yes C35 C37 C38 82(2) 1_555 1_555 2_666 yes C35 C37 C39 24(1) 1_555 1_555 1_555 yes C35 C37 C39 143(2) 1_555 1_555 2_666 yes C36 C37 C37 91(1) 1_555 1_555 2_666 yes C36 C37 C38 72(2) 1_555 1_555 1_555 yes C36 C37 C38 106(2) 1_555 1_555 2_666 yes C36 C37 C39 48(1) 1_555 1_555 1_555 yes C36 C37 C39 167(2) 1_555 1_555 2_666 yes C37 C37 C38 19(1) 2_666 1_555 1_555 yes C37 C37 C38 15(1) 2_666 1_555 2_666 yes C37 C37 C39 43(1) 2_666 1_555 1_555 yes C37 C37 C39 76(2) 2_666 1_555 2_666 yes C38 C37 C38 34(3) 1_555 1_555 2_666 yes C38 C37 C39 24(2) 1_555 1_555 1_555 yes C38 C37 C39 95(3) 1_555 1_555 2_666 yes C38 C37 C39 58(2) 2_666 1_555 1_555 yes C38 C37 C39 61(2) 2_666 1_555 2_666 yes C39 C37 C39 119(2) 1_555 1_555 2_666 yes C35 C38 C36 40(1) 1_555 1_555 1_555 yes C35 C38 C36 145(2) 1_555 1_555 2_666 yes C35 C38 C37 108(2) 1_555 1_555 1_555 yes C35 C38 C37 105(2) 1_555 1_555 2_666 yes C35 C38 C38 155(7) 1_555 1_555 2_666 yes C35 C38 C39 32(2) 1_555 1_555 1_555 yes C35 C38 C39 164(2) 1_555 1_555 2_666 yes C36 C38 C36 173(2) 1_555 1_555 2_666 yes C36 C38 C37 68(2) 1_555 1_555 1_555 yes C36 C38 C37 145(3) 1_555 1_555 2_666 yes C36 C38 C38 159(8) 1_555 1_555 2_666 yes C36 C38 C39 72(2) 1_555 1_555 1_555 yes C36 C38 C39 124(3) 1_555 1_555 2_666 yes C36 C38 C37 105(2) 2_666 1_555 1_555 yes C36 C38 C37 39(1) 2_666 1_555 2_666 yes C36 C38 C38 13(5) 2_666 1_555 2_666 yes C36 C38 C39 113(2) 2_666 1_555 1_555 yes C36 C38 C39 50(1) 2_666 1_555 2_666 yes C37 C38 C37 145(3) 1_555 1_555 2_666 yes C37 C38 C38 93(6) 1_555 1_555 2_666 yes C37 C38 C39 140(3) 1_555 1_555 1_555 yes C37 C38 C39 55(2) 1_555 1_555 2_666 yes C37 C38 C38 51(5) 2_666 1_555 2_666 yes C37 C38 C39 73(3) 2_666 1_555 1_555 yes C37 C38 C39 89(2) 2_666 1_555 2_666 yes C38 C38 C39 124(7) 2_666 1_555 1_555 yes C38 C38 C39 38(5) 2_666 1_555 2_666 yes C39 C38 C39 163(2) 1_555 1_555 2_666 yes C35 C39 C36 42(2) 1_555 1_555 1_555 yes C35 C39 C37 79(3) 1_555 1_555 1_555 yes C35 C39 C37 140(5) 1_555 1_555 2_666 yes C35 C39 C38 94(4) 1_555 1_555 1_555 yes C35 C39 C38 111(4) 1_555 1_555 2_666 yes C36 C39 C37 37(1) 1_555 1_555 1_555 yes C36 C39 C37 97(2) 1_555 1_555 2_666 yes C36 C39 C38 52(2) 1_555 1_555 1_555 yes C36 C39 C38 68(2) 1_555 1_555 2_666 yes C37 C39 C37 60(2) 1_555 1_555 2_666 yes C37 C39 C38 15(1) 1_555 1_555 1_555 yes C37 C39 C38 31(1) 1_555 1_555 2_666 yes C37 C39 C38 45(2) 2_666 1_555 1_555 yes C37 C39 C38 28(1) 2_666 1_555 2_666 yes C38 C39 C38 16(2) 1_555 1_555 2_666 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 S2 C3 3.576(9) 1_555 2_756 ? S6 C11 3.505(10) 1_555 2_656 ? S6 C15 3.58(1) 1_555 2_656 ? S7 C30 3.58(3) 1_555 1_555 ? S9 C3 3.487(9) 1_555 2_757 ? N1 C23 3.28(2) 1_555 2_767 ? N1 C22 3.40(2) 1_555 2_767 ? N1 N8 3.42(2) 1_555 2_756 ? N1 C37 3.52(3) 1_555 1_655 ? N2 C25 3.19(2) 1_555 2_767 ? N2 N11 3.35(1) 1_555 2_767 ? N2 C24 3.35(2) 1_555 2_767 ? N2 C14 3.53(2) 1_555 1_555 ? N2 C27 3.58(2) 1_555 2_767 ? N3 C21 3.32(2) 1_555 2_757 ? N3 C34 3.39(2) 1_555 2_757 ? N3 C31 3.55(3) 1_555 2_757 ? N3 C14 3.58(2) 1_555 2_756 ? N4 C26 3.49(2) 1_555 2_757 ? N4 C36 3.55(3) 1_555 2_656 ? N4 C5 3.56(1) 1_555 2_756 ? N4 C15 3.60(2) 1_555 1_555 ? N5 C25 3.39(2) 1_555 2_767 ? N5 C39 3.50(6) 1_555 2_666 ? N5 N9 3.60(2) 1_555 1_555 ? N6 C22 3.32(2) 1_555 1_554 ? N6 C21 3.44(2) 1_555 1_554 ? N6 C32 3.48(5) 1_555 1_554 ? N7 C32 3.11(5) 1_555 2_657 ? N7 N12 3.32(2) 1_555 2_657 ? N7 C28 3.43(3) 1_555 2_657 ? N7 C36 3.53(3) 1_555 2_656 ? N8 C9 3.35(1) 1_555 2_656 ? N8 C37 3.37(3) 1_555 2_656 ? N8 C13 3.45(2) 1_555 2_656 ? N8 C5 3.54(2) 1_555 2_756 ? N9 N11 3.38(1) 1_555 1_555 ? N9 C24 3.42(2) 1_555 2_767 ? N9 C26 3.55(2) 1_555 1_555 ? N10 C23 3.43(2) 1_555 2_767 ? N10 C35 3.57(3) 1_555 1_656 ? N10 C24 3.59(2) 1_555 2_767 ? C1 C8 3.52(1) 1_555 2_756 ? C5 C23 3.56(2) 1_555 2_767 ? C6 C24 3.53(2) 1_555 2_767 ? C8 C18 3.60(1) 1_555 2_757 ? C9 C16 3.53(1) 1_555 2_656 ? C24 C25 3.55(2) 1_555 2_767 ? C30 C30 3.55(6) 1_555 2_657 ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ;