# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2083 # CIF-file generated by CRYSTALS # S S Turner D Le Pevelen P Day K Prout # Davy Faraday Research Laboratories # Royal Institution of Great Britain # London W1X 4BS # UK # For publication in JCS Dalton data_TMTSF3[Cr(NCS4phen]2solvt290K_III _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measured' _chemical_formula_moiety '2(C16 H8 Cr N6 S4), 3(C10 H12 Se4), C2 H2' _chemical_formula_structural ? # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_sum 'C64 H54 Cr2 N12 S8 Se12' _chemical_formula_weight 2299.21 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 11.576(3) _cell_length_b 43.097(19) _cell_length_c 15.918(3) _cell_angle_alpha 90 _cell_angle_beta 99.816(17) _cell_angle_gamma 90 _cell_volume 7825(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; ? ; _exptl_crystal_description 'plate' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.020 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.952 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 4424 _exptl_absorpt_coefficient_mu 11.05 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type ' psi-scan' _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.280 _exptl_absorpt_correction_T_max 0.840 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source ? _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 6.03 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 15663 _diffrn_reflns_av_R_equivalents 0.0400 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 75.00 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 14718 # number of observed reflections (> n sig(I)) _reflns_number_gt 8402 _reflns_threshold_expression >3.00(i) _computing_data_collection 'Stoe IPDS software (Stoe, 1996)' _computing_cell_refinement 'Stoe IPDS software (Stoe, 1996)' _computing_data_reduction 'XRED (Stoe, 1.08, 1996)' _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'PLATON (Spek, 1990)' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc ' _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment 'H-atom refinement: see text ' _refine_ls_extinction_method none _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack none _refine_ls_number_reflns 8402 _refine_ls_number_parameters 883 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0542 _refine_ls_wR_factor_ref 0.0605 _refine_ls_wR_factor_gt ? _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all ? _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean ? _refine_diff_density_max 1.260 _refine_diff_density_min -14.340 _refine_diff_density_rms ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cr43 Cr Uani 0.46341(12) -0.15921(3) 0.37268(9) 1.000 0.0408(4) S46 S Uani 0.3212(3) -0.05810(7) 0.2996(2) 1.000 0.0924(15) S49 S Uani 0.8250(2) -0.14848(6) 0.2733(2) 1.000 0.0705(10) S63 S Uani 0.6054(3) -0.09055(9) 0.5862(3) 1.000 0.1050(17) S66 S Uani 0.1562(3) -0.20200(10) 0.4931(2) 1.000 0.1009(14) N44 N Uani 0.3990(7) -0.11798(19) 0.3332(5) 1.000 0.055(3) N47 N Uani 0.6102(6) -0.15250(16) 0.3263(5) 1.000 0.048(3) N65 N Uani 0.5385(8) -0.1420(2) 0.4845(5) 1.000 0.065(3) N68 N Uani 0.3185(7) -0.17077(19) 0.4173(5) 1.000 0.054(3) N91 N Uani 0.5158(6) -0.20430(17) 0.4013(5) 1.000 0.044(2) N98 N Uani 0.3985(6) -0.18092(15) 0.2598(4) 1.000 0.040(2) C45 C Uani 0.3659(8) -0.0931(2) 0.3197(6) 1.000 0.052(3) C48 C Uani 0.6991(7) -0.15067(18) 0.3030(5) 1.000 0.041(3) C64 C Uani 0.5666(9) -0.1204(3) 0.5266(7) 1.000 0.063(4) C67 C Uani 0.2509(8) -0.1846(2) 0.4489(5) 1.000 0.053(3) C85 C Uani 0.4259(11) -0.2626(3) 0.1924(8) 1.000 0.073(4) C86 C Uani 0.4880(10) -0.2743(2) 0.2649(9) 1.000 0.069(4) C87 C Uani 0.5164(8) -0.2557(2) 0.3393(8) 1.000 0.061(4) C88 C Uani 0.5680(10) -0.2671(3) 0.4184(9) 1.000 0.077(5) C89 C Uani 0.5900(10) -0.2479(3) 0.4867(8) 1.000 0.075(5) C90 C Uani 0.5666(9) -0.2160(3) 0.4769(7) 1.000 0.065(4) C92 C Uani 0.4887(7) -0.2243(2) 0.3356(6) 1.000 0.047(3) C93 C Uani 0.4247(7) -0.2117(2) 0.2579(5) 1.000 0.043(3) C94 C Uani 0.3912(8) -0.2307(2) 0.1867(7) 1.000 0.055(4) C95 C Uani 0.3230(9) -0.2166(3) 0.1139(7) 1.000 0.061(4) C96 C Uani 0.2962(9) -0.1861(3) 0.1153(6) 1.000 0.058(4) C97 C Uani 0.3348(7) -0.1693(2) 0.1896(6) 1.000 0.048(3) Cr50 Cr Uani 0.92630(11) -0.31965(3) 0.47401(9) 1.000 0.0390(4) S53 S Uani 0.5683(2) -0.32867(7) 0.5764(2) 1.000 0.0815(13) S56 S Uani 0.7090(3) -0.33800(10) 0.2015(2) 1.000 0.1064(15) S59 S Uani 1.1343(2) -0.40063(6) 0.62012(19) 1.000 0.0663(9) S60 S Uani 1.2655(2) -0.28941(7) 0.36495(19) 1.000 0.0710(10) N51 N Uani 0.7760(6) -0.32723(17) 0.5138(5) 1.000 0.049(3) N54 N Uani 0.8557(7) -0.33122(18) 0.3560(5) 1.000 0.056(3) N57 N Uani 0.9895(7) -0.36161(17) 0.5089(5) 1.000 0.052(3) N62 N Uani 1.0765(6) -0.30866(18) 0.4367(5) 1.000 0.050(3) N75 N Uani 0.8824(6) -0.27298(15) 0.4532(4) 1.000 0.040(2) N84 N Uani 0.9841(6) -0.30137(16) 0.5951(4) 1.000 0.043(3) C52 C Uani 0.6902(7) -0.3280(2) 0.5416(6) 1.000 0.047(3) C55 C Uani 0.7929(9) -0.3338(2) 0.2914(6) 1.000 0.054(3) C58 C Uani 1.0485(9) -0.3784(2) 0.5557(6) 1.000 0.054(3) C61 C Uani 1.1560(7) -0.3005(2) 0.4069(5) 1.000 0.042(3) C71 C Uani 0.8911(8) -0.2228(2) 0.5253(7) 1.000 0.057(4) C72 C Uani 0.8423(8) -0.2090(2) 0.4462(7) 1.000 0.058(4) C73 C Uani 0.8179(8) -0.2273(2) 0.3745(7) 1.000 0.057(3) C74 C Uani 0.8375(8) -0.2595(2) 0.3799(6) 1.000 0.049(3) C76 C Uani 0.9113(7) -0.25464(19) 0.5231(6) 1.000 0.043(3) C77 C Uani 0.9655(7) -0.2702(2) 0.5995(5) 1.000 0.042(3) C78 C Uani 0.9960(8) -0.2531(2) 0.6756(6) 1.000 0.058(4) C79 C Uani 0.9710(10) -0.2207(2) 0.6747(7) 1.000 0.068(4) C80 C Uani 0.9190(10) -0.2063(2) 0.6022(8) 1.000 0.068(4) C81 C Uani 1.0480(10) -0.2692(3) 0.7478(7) 1.000 0.065(4) C82 C Uani 1.0636(9) -0.3008(3) 0.7446(6) 1.000 0.064(4) C83 C Uani 1.0313(8) -0.3159(2) 0.6663(6) 1.000 0.049(3) Se1 Se Uani 0.28798(8) -0.05624(2) 0.93950(6) 1.000 0.0455(3) Se4 Se Uani 0.50844(8) -0.05556(2) 0.84852(6) 1.000 0.0453(3) Se7 Se Uani 0.50901(8) 0.02330(2) 0.85345(6) 1.000 0.0425(3) Se10 Se Uani 0.28941(8) 0.02225(2) 0.94581(6) 1.000 0.0411(3) C2 C Uani 0.3524(8) -0.0943(2) 0.9139(5) 1.000 0.045(3) C3 C Uani 0.4478(8) -0.09438(19) 0.8756(5) 1.000 0.042(3) C5 C Uani 0.3984(7) -0.03301(19) 0.8960(5) 1.000 0.039(3) C6 C Uani 0.3999(7) -0.00012(18) 0.8998(5) 1.000 0.035(2) C8 C Uani 0.4468(7) 0.06136(18) 0.8822(5) 1.000 0.038(2) C9 C Uani 0.3499(7) 0.06064(18) 0.9190(5) 1.000 0.040(3) C11 C Uani 0.2903(8) 0.0890(2) 0.9462(6) 1.000 0.055(3) C12 C Uani 0.5090(7) 0.0899(2) 0.8601(5) 1.000 0.046(3) C13 C Uani 0.5100(10) -0.1217(2) 0.8493(7) 1.000 0.064(4) C14 C Uani 0.2900(10) -0.1226(2) 0.9379(6) 1.000 0.064(4) Se15 Se Uani 0.32579(9) -0.07480(2) 0.64608(6) 1.000 0.0496(3) Se17 Se Uani 0.10553(9) -0.07911(2) 0.73566(6) 1.000 0.0502(3) Se23 Se Uani 0.31104(8) 0.00371(2) 0.65339(6) 1.000 0.0451(3) Se26 Se Uani 0.09523(8) -0.00151(2) 0.74842(6) 1.000 0.0415(3) C16 C Uani 0.2106(7) -0.05437(19) 0.6921(5) 1.000 0.040(3) C18 C Uani 0.1710(10) -0.1155(2) 0.7040(6) 1.000 0.057(3) C19 C Uani 0.2671(9) -0.1144(2) 0.6670(6) 1.000 0.053(3) C20 C Uani 0.3330(12) -0.1411(3) 0.6382(7) 1.000 0.075(4) C21 C Uani 0.1106(12) -0.1456(3) 0.7218(7) 1.000 0.080(5) C22 C Uani 0.2086(7) -0.02157(18) 0.6984(5) 1.000 0.038(3) C24 C Uani 0.2428(7) 0.04031(19) 0.6847(5) 1.000 0.043(3) C25 C Uani 0.1486(7) 0.03834(18) 0.7242(5) 1.000 0.041(3) C27 C Uani 0.0812(8) 0.0639(2) 0.7544(6) 1.000 0.051(3) C28 C Uani 0.2990(9) 0.0696(2) 0.6597(6) 1.000 0.054(3) Se29 Se Uani -0.12812(9) 0.01242(2) 0.87441(7) 1.000 0.0525(3) Se31 Se Uani -0.03879(9) -0.05167(2) 0.96166(7) 1.000 0.0560(4) C30 C Uani -0.0300(8) -0.0079(2) 0.9688(6) 1.000 0.048(3) C32 C Uani -0.1402(8) -0.0521(2) 0.8558(6) 1.000 0.052(3) C33 C Uani -0.1768(8) -0.0254(2) 0.8193(6) 1.000 0.052(3) C34 C Uani -0.2550(10) -0.0213(2) 0.7335(7) 1.000 0.062(4) C35 C Uani -0.1740(10) -0.0849(2) 0.8195(8) 1.000 0.070(4) Se36 Se Uani 0.11968(8) -0.03593(2) 0.44757(6) 1.000 0.0459(3) Se39 Se Uani -0.09815(8) -0.04276(2) 0.54215(6) 1.000 0.0474(3) C37 C Uani 0.0616(8) -0.0764(2) 0.4625(5) 1.000 0.047(3) C38 C Uani -0.0324(8) -0.0790(2) 0.5029(5) 1.000 0.048(3) C40 C Uani 0.0048(7) -0.0159(2) 0.4980(5) 1.000 0.039(2) C41 C Uani -0.0880(10) -0.1095(2) 0.5228(7) 1.000 0.063(4) C42 C Uani 0.1270(10) -0.1021(2) 0.4310(6) 1.000 0.061(4) C98 C Uani 0.5775(12) 0.5135(4) 0.0567(9) 1.000 0.098(6) C99 C Uani 0.5245(11) 0.4725(3) 0.0240(10) 1.000 0.094(6) H851 H Uiso 0.40240 -0.27590 0.14050 1.000 0.0842 H861 H Uiso 0.51120 -0.29670 0.26490 1.000 0.0800 H881 H Uiso 0.58990 -0.28960 0.42530 1.000 0.0835 H891 H Uiso 0.62330 -0.25600 0.54480 1.000 0.0904 H901 H Uiso 0.58730 -0.20120 0.52640 1.000 0.0693 H951 H Uiso 0.29380 -0.22980 0.06290 1.000 0.0715 H961 H Uiso 0.25110 -0.17540 0.06400 1.000 0.0668 H971 H Uiso 0.31220 -0.14720 0.18980 1.000 0.0571 H721 H Uiso 0.82430 -0.18630 0.44140 1.000 0.0645 H731 H Uiso 0.78760 -0.21740 0.31830 1.000 0.0649 H741 H Uiso 0.81700 -0.27240 0.32730 1.000 0.0609 H791 H Uiso 0.99110 -0.20880 0.72860 1.000 0.0866 H801 H Uiso 0.90170 -0.18300 0.60300 1.000 0.0784 H811 H Uiso 1.07490 -0.25740 0.80170 1.000 0.0792 H821 H Uiso 1.09930 -0.31320 0.79760 1.000 0.0711 H831 H Uiso 1.04270 -0.33900 0.66400 1.000 0.0606 H111 H Uiso 0.22040 0.08280 0.97050 1.000 0.0650 H112 H Uiso 0.34750 0.10010 0.99130 1.000 0.0650 H113 H Uiso 0.26760 0.10310 0.89670 1.000 0.0650 H121 H Uiso 0.57800 0.08400 0.83460 1.000 0.0546 H122 H Uiso 0.53230 0.10280 0.91180 1.000 0.0546 H123 H Uiso 0.45220 0.10210 0.81680 1.000 0.0546 H131 H Uiso 0.57820 -0.11520 0.82390 1.000 0.0716 H132 H Uiso 0.53660 -0.13530 0.90040 1.000 0.0716 H133 H Uiso 0.45410 -0.13410 0.80640 1.000 0.0716 H141 H Uiso 0.22300 -0.11660 0.96510 1.000 0.0730 H142 H Uiso 0.34940 -0.13440 0.98250 1.000 0.0730 H143 H Uiso 0.26700 -0.13620 0.88850 1.000 0.0730 H201 H Uiso 0.40250 -0.13270 0.61460 1.000 0.0859 H202 H Uiso 0.36280 -0.15460 0.68840 1.000 0.0859 H203 H Uiso 0.28160 -0.15290 0.59390 1.000 0.0859 H211 H Uiso 0.04210 -0.14070 0.74890 1.000 0.0900 H212 H Uiso 0.16960 -0.15800 0.76290 1.000 0.0900 H213 H Uiso 0.08840 -0.15720 0.66840 1.000 0.0900 H271 H Uiso 0.01600 0.05470 0.78000 1.000 0.0569 H272 H Uiso 0.13490 0.07580 0.79870 1.000 0.0569 H273 H Uiso 0.04980 0.07750 0.70580 1.000 0.0569 H281 H Uiso 0.25780 0.08820 0.67970 1.000 0.0606 H282 H Uiso 0.38370 0.07040 0.68780 1.000 0.0606 H283 H Uiso 0.29360 0.07060 0.59700 1.000 0.0606 H341 H Uiso -0.27820 -0.04200 0.70670 1.000 0.0707 H342 H Uiso -0.32840 -0.00970 0.74060 1.000 0.0707 H343 H Uiso -0.21340 -0.00910 0.69370 1.000 0.0707 H351 H Uiso -0.13440 -0.10140 0.86060 1.000 0.0723 H352 H Uiso -0.26060 -0.08810 0.81260 1.000 0.0723 H353 H Uiso -0.14750 -0.08780 0.76370 1.000 0.0723 H411 H Uiso -0.04750 -0.12700 0.49880 1.000 0.0710 H412 H Uiso -0.08010 -0.11200 0.58590 1.000 0.0710 H413 H Uiso -0.17330 -0.10970 0.49670 1.000 0.0710 H421 H Uiso 0.19190 -0.09330 0.40470 1.000 0.0766 H422 H Uiso 0.15920 -0.11580 0.47970 1.000 0.0766 H423 H Uiso 0.07240 -0.11410 0.38750 1.000 0.0766 H981 H Uiso 0.66650 0.51810 0.05720 1.000 0.0600 H982 H Uiso 0.56960 0.52010 0.12050 1.000 0.0600 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cr43 0.0413(7) 0.0399(8) 0.0433(8) 0.0053(6) 0.0136(6) 0.0005(6) S46 0.126(3) 0.0433(16) 0.123(3) 0.0167(16) 0.064(2) 0.0248(16) S49 0.0545(14) 0.0565(16) 0.110(2) 0.0077(15) 0.0414(15) 0.0004(12) S63 0.098(3) 0.089(3) 0.126(3) -0.047(2) 0.013(2) -0.001(2) S66 0.092(2) 0.138(3) 0.082(2) -0.004(2) 0.0409(19) -0.051(2) N44 0.061(5) 0.047(5) 0.061(5) 0.014(4) 0.023(4) 0.015(4) N47 0.047(4) 0.041(4) 0.058(5) 0.006(3) 0.016(4) -0.005(3) N65 0.063(5) 0.078(7) 0.054(5) -0.007(5) 0.008(4) -0.008(5) N68 0.056(5) 0.064(5) 0.045(4) 0.000(4) 0.020(4) 0.004(4) N91 0.032(3) 0.046(4) 0.054(4) 0.021(3) 0.008(3) 0.001(3) N98 0.038(4) 0.038(4) 0.044(4) 0.008(3) 0.011(3) 0.002(3) C45 0.065(6) 0.035(6) 0.061(6) 0.002(4) 0.027(5) -0.003(4) C48 0.046(5) 0.024(4) 0.056(5) 0.002(4) 0.015(4) -0.001(3) C64 0.061(6) 0.066(7) 0.065(7) 0.000(6) 0.017(5) 0.004(5) C67 0.054(6) 0.070(6) 0.039(5) -0.004(4) 0.016(4) -0.006(5) C85 0.082(8) 0.059(7) 0.086(8) -0.007(6) 0.038(7) -0.015(6) C86 0.065(7) 0.044(6) 0.105(9) 0.014(6) 0.035(7) 0.012(5) C87 0.045(5) 0.049(6) 0.095(8) 0.017(6) 0.027(5) 0.000(4) C88 0.052(6) 0.066(8) 0.117(11) 0.045(8) 0.023(7) 0.020(5) C89 0.060(7) 0.077(9) 0.088(9) 0.051(7) 0.015(6) 0.019(6) C90 0.050(6) 0.076(8) 0.071(7) 0.025(6) 0.014(5) 0.000(5) C92 0.040(5) 0.033(5) 0.071(6) 0.019(4) 0.018(4) 0.005(3) C93 0.038(4) 0.044(5) 0.050(5) 0.001(4) 0.016(4) -0.001(4) C94 0.057(6) 0.044(6) 0.072(7) -0.003(5) 0.032(5) -0.010(4) C95 0.058(6) 0.067(7) 0.061(6) 0.000(5) 0.018(5) -0.019(5) C96 0.057(6) 0.075(8) 0.043(5) 0.011(5) 0.008(4) -0.005(5) C97 0.043(5) 0.053(6) 0.048(5) 0.017(4) 0.012(4) 0.007(4) Cr50 0.0372(7) 0.0356(8) 0.0457(8) 0.0015(6) 0.0116(6) 0.0003(6) S53 0.0622(16) 0.0737(19) 0.122(3) 0.0348(17) 0.0536(17) 0.0164(14) S56 0.110(3) 0.144(3) 0.0583(18) -0.001(2) -0.0050(17) -0.048(3) S59 0.0633(15) 0.0427(14) 0.0889(19) 0.0150(13) 0.0017(14) -0.0015(11) S60 0.0544(15) 0.0779(19) 0.0880(19) 0.0134(15) 0.0332(14) -0.0088(13) N51 0.043(4) 0.048(5) 0.056(5) 0.002(3) 0.012(3) -0.007(3) N54 0.057(5) 0.053(5) 0.058(5) -0.004(4) 0.006(4) -0.006(4) N57 0.059(5) 0.035(4) 0.065(5) 0.005(4) 0.016(4) 0.008(4) N62 0.042(4) 0.058(5) 0.052(4) 0.000(4) 0.014(3) 0.007(3) N75 0.036(4) 0.037(4) 0.047(4) 0.005(3) 0.011(3) -0.001(3) N84 0.037(4) 0.044(5) 0.050(4) 0.003(3) 0.015(3) -0.004(3) C52 0.039(5) 0.041(5) 0.061(6) 0.015(4) 0.009(4) 0.006(4) C55 0.061(6) 0.043(6) 0.058(6) 0.002(4) 0.012(5) -0.012(4) C58 0.070(6) 0.031(5) 0.065(6) 0.006(4) 0.022(5) -0.003(4) C61 0.038(4) 0.048(5) 0.038(4) 0.000(4) 0.005(4) 0.007(4) C71 0.043(5) 0.043(6) 0.090(8) -0.003(5) 0.025(5) -0.010(4) C72 0.047(5) 0.032(5) 0.099(8) 0.006(5) 0.021(5) -0.002(4) C73 0.044(5) 0.047(6) 0.082(7) 0.022(5) 0.013(5) 0.003(4) C74 0.045(5) 0.047(6) 0.057(6) 0.015(4) 0.011(4) 0.001(4) C76 0.033(4) 0.037(5) 0.061(6) -0.002(4) 0.017(4) -0.007(3) C77 0.031(4) 0.050(6) 0.048(5) -0.004(4) 0.013(4) -0.008(3) C78 0.051(6) 0.066(7) 0.059(6) -0.011(5) 0.015(5) -0.015(5) C79 0.087(8) 0.046(7) 0.076(7) -0.017(5) 0.030(6) -0.025(5) C80 0.073(7) 0.042(6) 0.096(8) -0.019(6) 0.034(6) -0.019(5) C81 0.069(7) 0.073(8) 0.056(6) -0.022(5) 0.019(5) -0.027(6) C82 0.056(6) 0.088(9) 0.047(6) 0.008(5) 0.005(5) 0.002(5) C83 0.047(5) 0.052(6) 0.048(5) 0.008(4) 0.008(4) 0.003(4) Se1 0.0501(5) 0.0413(5) 0.0498(5) -0.0074(4) 0.0215(4) -0.0123(4) Se4 0.0453(5) 0.0413(5) 0.0531(5) -0.0063(4) 0.0196(4) -0.0046(4) Se7 0.0433(5) 0.0379(5) 0.0501(5) -0.0027(4) 0.0189(4) -0.0064(4) Se10 0.0451(5) 0.0362(5) 0.0459(5) -0.0027(4) 0.0186(4) -0.0050(4) C2 0.060(5) 0.040(5) 0.035(4) -0.008(3) 0.010(4) -0.006(4) C3 0.057(5) 0.033(5) 0.037(4) -0.003(3) 0.007(4) -0.003(4) C5 0.043(4) 0.037(5) 0.037(4) -0.012(3) 0.003(3) -0.007(3) C6 0.041(4) 0.028(4) 0.038(4) -0.009(3) 0.011(3) -0.015(3) C8 0.043(4) 0.031(4) 0.042(4) 0.001(3) 0.009(4) -0.001(3) C9 0.049(5) 0.036(5) 0.040(4) -0.005(3) 0.019(4) -0.016(4) C11 0.064(6) 0.040(5) 0.069(6) -0.014(4) 0.031(5) -0.015(4) C12 0.050(5) 0.038(5) 0.051(5) 0.004(4) 0.015(4) -0.016(4) C13 0.074(7) 0.055(7) 0.063(6) -0.011(5) 0.011(5) 0.008(5) C14 0.091(8) 0.043(6) 0.060(6) 0.003(4) 0.022(6) -0.022(5) Se15 0.0608(6) 0.0423(6) 0.0483(5) -0.0055(4) 0.0168(4) 0.0073(4) Se17 0.0546(6) 0.0411(6) 0.0566(6) 0.0018(4) 0.0140(5) -0.0090(4) Se23 0.0492(5) 0.0406(5) 0.0499(5) -0.0020(4) 0.0213(4) -0.0039(4) Se26 0.0433(5) 0.0364(5) 0.0477(5) -0.0037(4) 0.0160(4) -0.0026(4) C16 0.043(4) 0.040(5) 0.035(4) -0.009(3) 0.003(3) -0.001(4) C18 0.085(7) 0.037(5) 0.044(5) -0.002(4) 0.000(5) 0.000(5) C19 0.072(6) 0.036(5) 0.050(5) 0.000(4) 0.006(5) 0.006(4) C20 0.109(9) 0.051(7) 0.064(7) -0.007(5) 0.012(6) 0.006(6) C21 0.110(10) 0.048(7) 0.075(8) 0.016(5) -0.002(7) -0.022(6) C22 0.039(4) 0.035(5) 0.042(4) -0.011(3) 0.010(3) -0.009(3) C24 0.049(5) 0.036(5) 0.046(5) -0.004(4) 0.011(4) 0.001(4) C25 0.042(4) 0.031(5) 0.050(5) 0.004(3) 0.011(4) -0.001(3) C27 0.063(6) 0.033(5) 0.059(6) 0.002(4) 0.014(5) 0.007(4) C28 0.070(6) 0.039(5) 0.056(5) 0.004(4) 0.020(5) -0.014(4) Se29 0.0600(6) 0.0324(5) 0.0715(6) -0.0053(4) 0.0293(5) -0.0035(4) Se31 0.0561(6) 0.0344(6) 0.0820(7) -0.0002(5) 0.0247(5) -0.0038(4) C30 0.046(5) 0.042(6) 0.063(6) 0.001(4) 0.027(4) -0.004(4) C32 0.044(5) 0.039(5) 0.080(7) -0.002(5) 0.034(5) -0.001(4) C33 0.062(6) 0.038(5) 0.065(6) -0.009(4) 0.035(5) 0.002(4) C34 0.072(7) 0.044(6) 0.073(7) -0.004(5) 0.023(6) -0.007(5) C35 0.075(7) 0.038(6) 0.102(9) -0.010(5) 0.030(6) -0.014(5) Se36 0.0492(5) 0.0426(6) 0.0491(5) -0.0043(4) 0.0176(4) 0.0042(4) Se39 0.0506(5) 0.0455(6) 0.0495(5) -0.0026(4) 0.0180(4) 0.0003(4) C37 0.052(5) 0.050(6) 0.041(5) 0.010(4) 0.010(4) 0.002(4) C38 0.053(5) 0.048(5) 0.042(5) 0.013(4) 0.004(4) 0.010(4) C40 0.039(4) 0.043(4) 0.035(4) -0.005(3) 0.004(3) 0.002(3) C41 0.081(7) 0.042(6) 0.064(6) 0.014(5) 0.006(5) -0.004(5) C42 0.086(7) 0.038(6) 0.065(6) 0.003(4) 0.031(6) 0.015(5) C98 0.075(8) 0.120(12) 0.110(11) -0.030(9) 0.046(8) -0.026(8) C99 0.078(8) 0.088(9) 0.133(12) 0.010(8) 0.065(8) 0.026(7) _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; 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 Se1 C5 1.849(8) . . yes Se1 C2 1.875(9) . . yes Se4 C5 1.862(8) . . yes Se4 C3 1.892(8) . . yes Se7 C6 1.864(8) . . yes Se7 C8 1.879(8) . . yes Se10 C9 1.874(8) . . yes Se10 C6 1.850(8) . . yes Se15 C16 1.850(8) . . yes Se15 C19 1.887(9) . . yes Se17 C16 1.840(8) . . yes Se17 C18 1.849(9) . . yes Se23 C24 1.869(8) . . yes Se23 C22 1.843(8) . . yes Se26 C22 1.860(8) . . yes Se26 C25 1.887(8) . . yes Se29 C33 1.891(9) . . yes Se29 C30 1.932(9) . . yes Se31 C30 1.891(9) . . yes Se31 C32 1.882(10) . . yes Se36 C40 1.877(8) . . yes Se36 C37 1.899(9) . . yes Se39 C38 1.890(9) . . yes Se39 C40 1.881(8) . . yes Cr43 N44 1.987(8) . . yes Cr43 N65 1.987(8) . . yes Cr43 N91 2.063(8) . . yes Cr43 N47 1.986(7) . . yes Cr43 N98 2.051(7) . . yes Cr43 N68 1.993(8) . . yes Cr50 N57 1.994(8) . . yes Cr50 N84 2.084(7) . . yes Cr50 N75 2.087(7) . . yes Cr50 N54 1.980(8) . . yes Cr50 N62 1.988(7) . . yes Cr50 N51 1.978(7) . . yes S46 C45 1.609(9) . . yes S49 C48 1.610(9) . . yes S63 C64 1.616(13) . . yes S66 C67 1.588(10) . . yes S53 C52 1.602(9) . . yes S56 C55 1.597(10) . . yes S59 C58 1.615(10) . . yes S60 C61 1.603(9) . . yes N44 C45 1.147(12) . . yes N47 C48 1.155(11) . . yes N65 C64 1.161(15) . . yes N68 C67 1.164(12) . . yes N91 C92 1.350(12) . . yes N91 C90 1.344(14) . . yes N98 C97 1.328(11) . . yes N98 C93 1.362(11) . . yes N51 C52 1.155(11) . . yes N54 C55 1.159(13) . . yes N57 C58 1.171(12) . . yes N62 C61 1.160(11) . . yes N75 C74 1.328(11) . . yes N75 C76 1.359(11) . . yes N84 C83 1.328(11) . . yes N84 C77 1.364(11) . . yes C85 C86 1.349(18) . . no C85 C94 1.431(16) . . no C86 C87 1.421(17) . . no C87 C92 1.390(12) . . no C87 C88 1.388(18) . . no C88 C89 1.355(19) . . no C89 C90 1.405(18) . . no C92 C93 1.436(12) . . no C93 C94 1.398(13) . . no C94 C95 1.422(15) . . no C95 C96 1.352(18) . . no C96 C97 1.394(14) . . no C85 H851 1.0042 . . no C86 H861 1.0020 . . no C88 H881 1.0036 . . no C89 H891 1.0021 . . no C90 H901 1.0103 . . no C95 H951 1.0017 . . no C96 H961 1.0033 . . no C97 H971 0.9879 . . no C71 C80 1.405(16) . . no C71 C76 1.393(12) . . no C71 C72 1.420(15) . . no C72 C73 1.376(15) . . no C73 C74 1.406(12) . . no C76 C77 1.436(12) . . no C77 C78 1.410(12) . . no C78 C81 1.389(15) . . no C78 C79 1.426(12) . . no C79 C80 1.357(16) . . no C81 C82 1.376(18) . . no C82 C83 1.399(14) . . no C72 H721 1.0005 . . no C73 H731 0.9992 . . no C74 H741 0.9993 . . no C79 H791 0.9926 . . no C80 H801 1.0244 . . no C81 H811 1.0003 . . no C82 H821 1.0243 . . no C83 H831 1.0057 . . no C2 C14 1.500(13) . . no C2 C3 1.349(13) . . no C3 C13 1.477(13) . . no C5 C6 1.419(11) . . no C8 C12 1.497(12) . . no C8 C9 1.351(12) . . no C9 C11 1.503(12) . . no C11 H111 0.9912 . . no C11 H113 0.9943 . . no C11 H112 1.0102 . . no C12 H122 0.9917 . . no C12 H121 0.9889 . . no C12 H123 1.0146 . . no C13 H131 0.9869 . . no C13 H133 1.0099 . . no C13 H132 1.0073 . . no C14 H141 0.9851 . . no C14 H143 0.9805 . . no C14 H142 1.0339 . . no C16 C22 1.418(11) . . no C18 C21 1.523(16) . . no C18 C19 1.345(15) . . no C19 C20 1.495(16) . . no C24 C25 1.351(12) . . no C24 C28 1.504(12) . . no C25 C27 1.477(12) . . no C20 H201 1.0112 . . no C20 H203 0.9833 . . no C20 H202 1.0010 . . no C21 H211 0.9880 . . no C21 H213 0.9818 . . no C21 H212 1.0138 . . no C27 H273 0.9891 . . no C27 H272 0.9986 . . no C27 H271 0.9989 . . no C28 H282 1.0065 . . no C28 H281 1.0115 . . no C28 H283 0.9903 . . no C30 C30 1.303(13) . 3_557 no C32 C33 1.326(12) . . no C32 C35 1.552(13) . . no C33 C34 1.515(15) . . no C34 H341 1.0054 . . no C34 H342 1.0087 . . no C34 H343 1.0068 . . no C35 H352 0.9993 . . no C35 H353 0.9958 . . no C35 H351 1.0206 . . no C37 C38 1.360(13) . . no C37 C42 1.477(13) . . no C38 C41 1.520(13) . . no C40 C40 1.377(12) . 3_556 no C41 H411 0.9978 . . no C41 H412 0.9988 . . no C41 H413 1.0039 . . no C42 H421 0.9954 . . no C42 H422 0.9950 . . no C42 H423 0.9986 . . no C98 C99 1.70(2) . 3_665 no C98 H981 1.0479 . . no C98 H982 1.0735 . . no 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 Se1 C5 93.8(4) . . . yes C3 Se4 C5 93.6(4) . . . yes C6 Se7 C8 93.6(3) . . . yes C6 Se10 C9 93.4(3) . . . yes C16 Se15 C19 93.2(4) . . . yes C16 Se17 C18 93.5(4) . . . yes C22 Se23 C24 93.8(4) . . . yes C22 Se26 C25 93.2(3) . . . yes C30 Se29 C33 93.4(4) . . . yes C30 Se31 C32 94.7(4) . . . yes C37 Se36 C40 94.4(4) . . . yes C38 Se39 C40 93.9(4) . . . yes N47 Cr43 N98 87.1(3) . . . yes N44 Cr43 N47 92.9(3) . . . yes N47 Cr43 N91 88.9(3) . . . yes N44 Cr43 N98 94.0(3) . . . yes N47 Cr43 N65 90.4(3) . . . yes N44 Cr43 N65 91.9(3) . . . yes N65 Cr43 N98 173.8(3) . . . yes N68 Cr43 N91 85.4(3) . . . yes N68 Cr43 N98 89.6(3) . . . yes N91 Cr43 N98 79.3(3) . . . yes N44 Cr43 N91 172.9(3) . . . yes N44 Cr43 N68 92.5(3) . . . yes N65 Cr43 N68 92.3(4) . . . yes N65 Cr43 N91 95.0(3) . . . yes N47 Cr43 N68 173.9(3) . . . yes N54 Cr50 N84 171.1(3) . . . yes N57 Cr50 N62 90.1(3) . . . yes N75 Cr50 N84 79.3(3) . . . yes N57 Cr50 N84 92.3(3) . . . yes N62 Cr50 N75 85.7(3) . . . yes N62 Cr50 N84 91.5(3) . . . yes N54 Cr50 N75 92.4(3) . . . yes N51 Cr50 N54 91.1(3) . . . yes N51 Cr50 N57 93.6(3) . . . yes N57 Cr50 N75 170.4(3) . . . yes N54 Cr50 N62 91.0(3) . . . yes N51 Cr50 N62 175.6(3) . . . yes N51 Cr50 N84 85.8(3) . . . yes N54 Cr50 N57 96.2(3) . . . yes N51 Cr50 N75 90.4(3) . . . yes Cr43 N44 C45 172.3(8) . . . yes Cr43 N47 C48 174.5(7) . . . yes Cr43 N65 C64 148.6(9) . . . yes Cr43 N68 C67 161.9(8) . . . yes C90 N91 C92 117.5(8) . . . yes Cr43 N91 C90 128.2(7) . . . yes Cr43 N91 C92 114.2(6) . . . yes Cr43 N98 C97 129.3(6) . . . yes Cr43 N98 C93 114.4(5) . . . yes C93 N98 C97 116.3(7) . . . yes Cr50 N51 C52 171.4(7) . . . yes Cr50 N54 C55 163.9(8) . . . yes Cr50 N57 C58 152.1(7) . . . yes Cr50 N62 C61 171.9(7) . . . yes C74 N75 C76 118.0(7) . . . yes Cr50 N75 C76 114.3(5) . . . yes Cr50 N75 C74 127.6(6) . . . yes C77 N84 C83 117.8(7) . . . yes Cr50 N84 C77 113.0(5) . . . yes Cr50 N84 C83 129.2(6) . . . yes S46 C45 N44 178.9(9) . . . yes S49 C48 N47 178.3(8) . . . yes S63 C64 N65 179.3(11) . . . yes S66 C67 N68 177.4(9) . . . yes C86 C85 C94 121.1(11) . . . no C85 C86 C87 121.0(9) . . . no C86 C87 C92 119.7(10) . . . no C86 C87 C88 124.0(9) . . . no C88 C87 C92 116.3(10) . . . no C87 C88 C89 120.3(11) . . . no C88 C89 C90 120.1(12) . . . no N91 C90 C89 120.9(10) . . . yes N91 C92 C87 124.6(9) . . . yes C87 C92 C93 119.1(9) . . . no N91 C92 C93 116.3(8) . . . yes N98 C93 C92 115.7(7) . . . yes C92 C93 C94 120.5(8) . . . no N98 C93 C94 123.8(8) . . . yes C93 C94 C95 116.7(9) . . . no C85 C94 C93 118.4(9) . . . no C85 C94 C95 125.0(10) . . . no C94 C95 C96 119.9(10) . . . no C95 C96 C97 118.5(9) . . . no N98 C97 C96 124.8(9) . . . yes C86 C85 H851 121.37 . . . no C94 C85 H851 117.55 . . . no C85 C86 H861 117.63 . . . no C87 C86 H861 121.29 . . . no C89 C88 H881 119.52 . . . no C87 C88 H881 120.19 . . . no C88 C89 H891 121.18 . . . no C90 C89 H891 118.68 . . . no N91 C90 H901 118.08 . . . no C89 C90 H901 121.04 . . . no C94 C95 H951 118.77 . . . no C96 C95 H951 121.26 . . . no C95 C96 H961 121.51 . . . no C97 C96 H961 119.93 . . . no N98 C97 H971 118.06 . . . no C96 C97 H971 117.18 . . . no S53 C52 N51 177.7(9) . . . yes S56 C55 N54 178.4(9) . . . yes S59 C58 N57 177.7(9) . . . yes S60 C61 N62 179.5(8) . . . yes C72 C71 C76 115.7(9) . . . no C76 C71 C80 120.4(9) . . . no C72 C71 C80 123.9(8) . . . no C71 C72 C73 119.3(8) . . . no C72 C73 C74 120.4(9) . . . no N75 C74 C73 121.4(9) . . . yes C71 C76 C77 119.3(8) . . . no N75 C76 C77 115.6(7) . . . yes N75 C76 C71 125.0(9) . . . yes N84 C77 C78 122.7(7) . . . yes N84 C77 C76 117.8(7) . . . yes C76 C77 C78 119.5(8) . . . no C77 C78 C81 117.3(9) . . . no C77 C78 C79 118.8(9) . . . no C79 C78 C81 123.8(9) . . . no C78 C79 C80 121.1(9) . . . no C71 C80 C79 120.8(8) . . . no C78 C81 C82 120.3(10) . . . no C81 C82 C83 118.5(9) . . . no N84 C83 C82 123.3(9) . . . yes C71 C72 H721 121.57 . . . no C73 C72 H721 119.10 . . . no C74 C73 H731 120.29 . . . no C72 C73 H731 119.26 . . . no C73 C74 H741 119.01 . . . no N75 C74 H741 119.63 . . . no C78 C79 H791 118.69 . . . no C80 C79 H791 120.22 . . . no C71 C80 H801 119.38 . . . no C79 C80 H801 119.79 . . . no C78 C81 H811 118.91 . . . no C82 C81 H811 120.75 . . . no C83 C82 H821 120.00 . . . no C81 C82 H821 121.53 . . . no N84 C83 H831 118.23 . . . no C82 C83 H831 118.42 . . . no Se1 C2 C14 115.4(7) . . . yes C3 C2 C14 125.4(8) . . . no Se1 C2 C3 119.1(7) . . . yes Se4 C3 C13 115.0(7) . . . yes Se4 C3 C2 117.7(6) . . . yes C2 C3 C13 127.3(8) . . . no Se4 C5 C6 122.3(6) . . . yes Se1 C5 Se4 115.7(4) . . . yes Se1 C5 C6 122.0(6) . . . yes Se7 C6 Se10 115.8(4) . . . yes Se7 C6 C5 121.9(6) . . . yes Se10 C6 C5 122.2(6) . . . yes C9 C8 C12 126.1(7) . . . no Se7 C8 C9 117.8(6) . . . yes Se7 C8 C12 116.1(6) . . . yes Se10 C9 C8 119.3(6) . . . yes Se10 C9 C11 116.4(6) . . . yes C8 C9 C11 124.2(7) . . . no C9 C11 H113 109.94 . . . no H112 C11 H113 109.05 . . . no H111 C11 H112 109.28 . . . no H111 C11 H113 110.55 . . . no C9 C11 H112 108.20 . . . no C9 C11 H111 109.79 . . . no H121 C12 H122 111.12 . . . no C8 C12 H121 109.86 . . . no H122 C12 H123 109.05 . . . no C8 C12 H123 107.67 . . . no H121 C12 H123 109.25 . . . no C8 C12 H122 109.83 . . . no C3 C13 H133 109.04 . . . no H132 C13 H133 108.09 . . . no C3 C13 H132 109.36 . . . no C3 C13 H131 110.63 . . . no H131 C13 H133 109.77 . . . no H131 C13 H132 109.89 . . . no H141 C14 H142 107.97 . . . no C2 C14 H143 111.01 . . . no H141 C14 H143 112.51 . . . no C2 C14 H141 110.36 . . . no H142 C14 H143 108.33 . . . no C2 C14 H142 106.38 . . . no Se15 C16 Se17 116.2(4) . . . yes Se15 C16 C22 121.6(6) . . . yes Se17 C16 C22 122.1(6) . . . yes Se17 C18 C19 119.8(7) . . . yes Se17 C18 C21 116.7(8) . . . yes C19 C18 C21 123.5(9) . . . no Se15 C19 C20 115.1(8) . . . yes C18 C19 C20 127.6(9) . . . no Se15 C19 C18 117.3(7) . . . yes Se23 C22 Se26 116.1(4) . . . yes Se26 C22 C16 121.0(6) . . . yes Se23 C22 C16 122.9(6) . . . yes Se23 C24 C25 118.8(6) . . . yes C25 C24 C28 126.6(8) . . . no Se23 C24 C28 114.6(6) . . . yes Se26 C25 C27 113.8(6) . . . yes C24 C25 C27 128.1(8) . . . no Se26 C25 C24 118.1(6) . . . yes H201 C20 H203 109.95 . . . no H202 C20 H203 110.85 . . . no C19 C20 H201 108.56 . . . no H201 C20 H202 108.48 . . . no C19 C20 H203 109.87 . . . no C19 C20 H202 109.08 . . . no C18 C21 H211 109.10 . . . no C18 C21 H213 109.47 . . . no H211 C21 H213 112.07 . . . no C18 C21 H212 106.79 . . . no H212 C21 H213 109.78 . . . no H211 C21 H212 109.48 . . . no C25 C27 H272 108.25 . . . no C25 C27 H273 109.36 . . . no C25 C27 H271 108.34 . . . no H272 C27 H273 110.46 . . . no H271 C27 H273 110.60 . . . no H271 C27 H272 109.78 . . . no C24 C28 H282 110.10 . . . no C24 C28 H283 110.32 . . . no H281 C28 H282 107.99 . . . no H281 C28 H283 109.30 . . . no H282 C28 H283 109.62 . . . no C24 C28 H281 109.47 . . . no Se29 C30 C30 121.5(7) . . 3_557 yes Se31 C30 C30 125.7(7) . . 3_557 yes Se29 C30 Se31 112.8(5) . . . yes C33 C32 C35 125.9(9) . . . no Se31 C32 C33 119.2(7) . . . yes Se31 C32 C35 114.9(7) . . . yes C32 C33 C34 126.4(8) . . . no Se29 C33 C34 113.8(6) . . . yes Se29 C33 C32 119.8(7) . . . yes C33 C34 H342 110.01 . . . no C33 C34 H341 110.76 . . . no H341 C34 H343 108.55 . . . no C33 C34 H343 110.60 . . . no H341 C34 H342 108.55 . . . no H342 C34 H343 108.31 . . . no C32 C35 H352 110.56 . . . no C32 C35 H353 110.49 . . . no H351 C35 H353 108.14 . . . no H352 C35 H353 109.91 . . . no H351 C35 H352 107.87 . . . no C32 C35 H351 109.81 . . . no Se36 C37 C38 117.6(7) . . . yes Se36 C37 C42 115.7(7) . . . yes C38 C37 C42 126.6(8) . . . no Se39 C38 C37 119.2(7) . . . yes Se39 C38 C41 115.9(7) . . . yes C37 C38 C41 124.8(8) . . . no Se36 C40 Se39 114.6(4) . . . yes Se36 C40 C40 123.1(6) . . 3_556 yes Se39 C40 C40 122.3(6) . . 3_556 yes C38 C41 H411 109.30 . . . no C38 C41 H412 109.47 . . . no C38 C41 H413 110.04 . . . no H411 C41 H412 109.58 . . . no H411 C41 H413 109.16 . . . no H412 C41 H413 109.28 . . . no C37 C42 H421 108.93 . . . no C37 C42 H422 109.04 . . . no C37 C42 H423 108.87 . . . no H421 C42 H422 110.15 . . . no H421 C42 H423 109.85 . . . no H422 C42 H423 109.98 . . . no H981 C98 H982 100.66 . . . no C99 C98 H981 119.59 3_665 . . no C99 C98 H982 117.42 3_665 . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 Se1 C2 C3 -0.4(7) . . . . no C5 Se1 C2 C14 -179.7(7) . . . . no C2 Se1 C5 Se4 1.7(5) . . . . no C2 Se1 C5 C6 -177.4(7) . . . . no C3 Se4 C5 Se1 -2.1(5) . . . . no C3 Se4 C5 C6 177.0(7) . . . . no C5 Se4 C3 C13 -179.9(7) . . . . no C5 Se4 C3 C2 1.9(7) . . . . no C8 Se7 C6 C5 178.2(7) . . . . no C6 Se7 C8 C9 -3.2(7) . . . . no C8 Se7 C6 Se10 1.3(5) . . . . no C6 Se7 C8 C12 178.1(6) . . . . no C9 Se10 C6 C5 -176.7(7) . . . . no C6 Se10 C9 C8 -2.6(7) . . . . no C9 Se10 C6 Se7 0.2(5) . . . . no C6 Se10 C9 C11 -178.4(6) . . . . no C16 Se15 C19 C18 0.3(8) . . . . no C16 Se15 C19 C20 179.1(8) . . . . no C19 Se15 C16 C22 177.6(7) . . . . no C19 Se15 C16 Se17 1.7(5) . . . . no C18 Se17 C16 C22 -178.5(7) . . . . no C16 Se17 C18 C21 -176.9(8) . . . . no C18 Se17 C16 Se15 -2.5(5) . . . . no C16 Se17 C18 C19 2.9(9) . . . . no C22 Se23 C24 C25 -1.5(7) . . . . no C24 Se23 C22 Se26 0.4(4) . . . . no C22 Se23 C24 C28 -179.6(6) . . . . no C24 Se23 C22 C16 177.2(7) . . . . no C25 Se26 C22 C16 -176.6(7) . . . . no C25 Se26 C22 Se23 0.3(5) . . . . no C22 Se26 C25 C24 -1.4(7) . . . . no C22 Se26 C25 C27 -179.7(6) . . . . no C33 Se29 C30 Se31 -3.0(5) . . . . no C30 Se29 C33 C34 -176.5(7) . . . . no C33 Se29 C30 C30 179.9(10) . . . 3_557 no C30 Se29 C33 C32 2.3(9) . . . . no C30 Se31 C32 C35 179.0(7) . . . . no C32 Se31 C30 Se29 2.8(5) . . . . no C30 Se31 C32 C33 -1.4(9) . . . . no C32 Se31 C30 C30 179.7(9) . . . 3_557 no C37 Se36 C40 Se39 3.6(5) . . . . no C37 Se36 C40 C40 -175.9(7) . . . 3_556 no C40 Se36 C37 C38 -1.9(7) . . . . no C40 Se36 C37 C42 -179.9(7) . . . . no C38 Se39 C40 Se36 -3.7(5) . . . . no C38 Se39 C40 C40 175.7(7) . . . 3_556 no C40 Se39 C38 C41 -179.7(7) . . . . no C40 Se39 C38 C37 2.6(7) . . . . no N98 Cr43 N91 C90 -173.4(8) . . . . no N68 Cr43 N65 C64 -104.5(17) . . . . no N98 Cr43 N91 C92 2.7(6) . . . . no N44 Cr43 N98 C93 179.4(6) . . . . no N68 Cr43 N98 C93 -88.2(6) . . . . no N44 Cr43 N65 C64 -12.0(17) . . . . no N47 Cr43 N65 C64 81.0(17) . . . . no N47 Cr43 N98 C97 -93.8(7) . . . . no N68 Cr43 N91 C92 93.2(6) . . . . no N91 Cr43 N65 C64 169.9(17) . . . . no N47 Cr43 N91 C90 99.3(8) . . . . no N47 Cr43 N91 C92 -84.5(6) . . . . no N44 Cr43 N98 C97 -1.1(8) . . . . no N47 Cr43 N98 C93 86.6(6) . . . . no N68 Cr43 N91 C90 -82.9(8) . . . . no N91 Cr43 N98 C93 -2.8(6) . . . . no N91 Cr43 N98 C97 176.7(8) . . . . no N65 Cr43 N91 C92 -174.9(6) . . . . no N68 Cr43 N98 C97 91.3(8) . . . . no N65 Cr43 N91 C90 9.0(9) . . . . no N54 Cr50 N75 C76 177.2(6) . . . . no N62 Cr50 N75 C74 83.5(8) . . . . no N54 Cr50 N75 C74 -7.3(8) . . . . no N75 Cr50 N84 C77 -0.1(6) . . . . no N84 Cr50 N57 C58 -15.0(17) . . . . no N84 Cr50 N75 C76 0.4(6) . . . . no N51 Cr50 N84 C77 -91.2(6) . . . . no N75 Cr50 N84 C83 177.5(8) . . . . no N51 Cr50 N75 C76 86.1(6) . . . . no N51 Cr50 N75 C74 -98.4(8) . . . . no N62 Cr50 N84 C83 -97.2(8) . . . . no N84 Cr50 N75 C74 175.9(8) . . . . no N51 Cr50 N57 C58 -101.0(17) . . . . no N57 Cr50 N84 C77 175.4(6) . . . . no N51 Cr50 N84 C83 86.4(8) . . . . no N62 Cr50 N57 C58 76.5(17) . . . . no N54 Cr50 N57 C58 167.5(17) . . . . no N62 Cr50 N75 C76 -92.0(6) . . . . no N57 Cr50 N84 C83 -7.0(8) . . . . no N62 Cr50 N84 C77 85.3(6) . . . . no Cr43 N91 C92 C93 -2.2(9) . . . . no Cr43 N91 C90 C89 175.8(8) . . . . no C90 N91 C92 C93 174.3(8) . . . . no C90 N91 C92 C87 -4.3(13) . . . . no C92 N91 C90 C89 -0.2(14) . . . . no Cr43 N91 C92 C87 179.1(7) . . . . no C93 N98 C97 C96 -1.4(13) . . . . no Cr43 N98 C97 C96 179.1(7) . . . . no C97 N98 C93 C92 -177.1(7) . . . . no Cr43 N98 C93 C94 -178.6(7) . . . . no Cr43 N98 C93 C92 2.5(9) . . . . no C97 N98 C93 C94 1.8(12) . . . . no Cr50 N75 C76 C71 180.0(15) . . . . no Cr50 N75 C76 C77 -0.7(9) . . . . no C74 N75 C76 C71 4.0(13) . . . . no Cr50 N75 C74 C73 -176.6(7) . . . . no C74 N75 C76 C77 -176.7(8) . . . . no C76 N75 C74 C73 -1.3(13) . . . . no Cr50 N84 C77 C76 -0.3(9) . . . . no C77 N84 C83 C82 -0.7(13) . . . . no Cr50 N84 C77 C78 178.9(7) . . . . no Cr50 N84 C83 C82 -178.2(7) . . . . no C83 N84 C77 C76 -178.2(8) . . . . no C83 N84 C77 C78 1.0(12) . . . . no C94 C85 C86 C87 2.9(18) . . . . no C86 C85 C94 C93 0.9(17) . . . . no C86 C85 C94 C95 -178.1(11) . . . . no C85 C86 C87 C92 -5.5(16) . . . . no C85 C86 C87 C88 172.3(12) . . . . no C88 C87 C92 N91 4.8(14) . . . . no C86 C87 C92 C93 4.2(14) . . . . no C86 C87 C88 C89 -178.6(11) . . . . no C86 C87 C92 N91 -177.2(9) . . . . no C88 C87 C92 C93 -173.8(9) . . . . no C92 C87 C88 C89 -0.7(16) . . . . no C87 C88 C89 C90 -3.5(18) . . . . no C88 C89 C90 N91 4.0(17) . . . . no N91 C92 C93 N98 -0.2(11) . . . . no C87 C92 C93 N98 178.6(8) . . . . no C87 C92 C93 C94 -0.4(13) . . . . no N91 C92 C93 C94 -179.1(8) . . . . no N98 C93 C94 C85 179.0(9) . . . . no C92 C93 C94 C95 176.9(8) . . . . no N98 C93 C94 C95 -1.9(13) . . . . no C92 C93 C94 C85 -2.2(14) . . . . no C85 C94 C95 C96 -179.4(11) . . . . no C93 C94 C95 C96 1.6(15) . . . . no C94 C95 C96 C97 -1.2(15) . . . . no C95 C96 C97 N98 1.2(15) . . . . no C72 C71 C80 C79 -176.6(10) . . . . no C80 C71 C76 C77 -2.6(14) . . . . no C80 C71 C76 N75 176.7(9) . . . . no C80 C71 C72 C73 -179.8(10) . . . . no C76 C71 C72 C73 0.4(13) . . . . no C72 C71 C76 C77 177.1(8) . . . . no C76 C71 C80 C79 3.1(16) . . . . no C72 C71 C76 N75 -3.6(13) . . . . no C71 C72 C73 C74 2.0(14) . . . . no C72 C73 C74 N75 -1.7(14) . . . . no C71 C76 C77 N84 -179.9(8) . . . . no C71 C76 C77 C78 0.8(13) . . . . no N75 C76 C77 N84 0.7(11) . . . . no N75 C76 C77 C78 -178.6(8) . . . . no N84 C77 C78 C79 -178.7(9) . . . . no N84 C77 C78 C81 0.6(13) . . . . no C76 C77 C78 C79 0.6(13) . . . . no C76 C77 C78 C81 179.9(10) . . . . no C77 C78 C79 C80 -0.1(16) . . . . no C77 C78 C81 C82 -2.8(15) . . . . no C81 C78 C79 C80 -179.4(11) . . . . no C79 C78 C81 C82 176.5(10) . . . . no C78 C79 C80 C71 -1.7(17) . . . . no C78 C81 C82 C83 3.1(16) . . . . no C81 C82 C83 N84 -1.4(15) . . . . no Se1 C2 C3 C13 -179.1(7) . . . . no Se1 C2 C3 Se4 -1.1(9) . . . . no C14 C2 C3 C13 0.2(15) . . . . no C14 C2 C3 Se4 178.2(7) . . . . no Se1 C5 C6 Se7 -178.4(4) . . . . no Se4 C5 C6 Se10 179.2(4) . . . . no Se1 C5 C6 Se10 -1.7(10) . . . . no Se4 C5 C6 Se7 2.5(10) . . . . no Se7 C8 C9 C11 179.6(6) . . . . no C12 C8 C9 C11 -1.8(13) . . . . no Se7 C8 C9 Se10 4.1(9) . . . . no C12 C8 C9 Se10 -177.3(6) . . . . no Se17 C16 C22 Se26 -2.1(10) . . . . no Se15 C16 C22 Se23 5.6(10) . . . . no Se15 C16 C22 Se26 -177.8(4) . . . . no Se17 C16 C22 Se23 -178.7(4) . . . . no Se17 C18 C19 Se15 -2.2(11) . . . . no Se17 C18 C19 C20 179.2(9) . . . . no C21 C18 C19 C20 -1.0(17) . . . . no C21 C18 C19 Se15 177.5(8) . . . . no Se23 C24 C25 Se26 2.0(9) . . . . no C28 C24 C25 C27 -2.1(14) . . . . no Se23 C24 C25 C27 180(3) . . . . no C28 C24 C25 Se26 179.9(8) . . . . no Se29 C30 C30 Se29 -180.0(5) . . 3_557 3_557 no Se29 C30 C30 Se31 -3.3(13) . . 3_557 3_557 no Se31 C30 C30 Se31 180(3) . . 3_557 3_557 no Se31 C30 C30 Se29 3.3(13) . . 3_557 3_557 no Se31 C32 C33 Se29 -0.7(11) . . . . no Se31 C32 C33 C34 178.0(8) . . . . no C35 C32 C33 Se29 178.9(8) . . . . no C35 C32 C33 C34 -2.5(16) . . . . no Se36 C37 C38 Se39 -0.5(9) . . . . no Se36 C37 C38 C41 -178.0(7) . . . . no C42 C37 C38 Se39 177.3(7) . . . . no C42 C37 C38 C41 -0.2(14) . . . . no Se36 C40 C40 Se36 180.0(16) . . 3_556 3_556 no Se36 C40 C40 Se39 -0.6(10) . . 3_556 3_556 no Se39 C40 C40 Se36 0.6(10) . . 3_556 3_556 no Se39 C40 C40 Se39 180.00(2) . . 3_556 3_556 no 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 Se1 Se10 3.3841(19) . . no Se1 Se17 3.691(2) . . no Se1 Se31 3.864(2) . . no Se1 Se7 3.970(2) . . no Se4 Se15 3.636(2) . . no Se4 C9 3.790(8) . . no Se4 Se7 3.3995(19) . . no Se4 Se10 3.955(2) . . no Se7 S46 3.699(4) . . no Se7 Se4 3.3995(19) . . no Se7 C24 3.798(8) . . no Se7 Se1 3.970(2) . . no Se7 Se23 3.690(2) . . no Se10 C30 3.555(10) . 3_557 no Se10 Se4 3.955(2) . . no Se10 Se29 3.966(2) . 3_557 no Se10 Se31 3.695(2) . 3_557 no Se10 C25 3.691(8) . . no Se10 Se1 3.3841(19) . . no Se10 Se26 3.683(2) . . no Se15 Se36 3.989(2) . . no Se15 Se23 3.3908(19) . . no Se15 C3 3.781(8) . . no Se15 Se4 3.636(2) . . no Se15 S63 3.591(4) . . no Se17 C38 3.776(8) . . no Se17 C35 3.713(12) . . no Se17 Se39 3.876(2) . . no Se17 C2 3.726(9) . . no Se17 Se26 3.3538(19) . . no Se17 Se1 3.691(2) . . no Se23 Se15 3.3908(19) . . no Se23 C99 3.624(14) . 4_555 no Se23 Se39 3.997(2) . 3_556 no Se23 C98 3.749(14) . 4_555 no Se23 Se7 3.690(2) . . no Se26 Se36 3.985(2) . 3_556 no Se26 Se10 3.683(2) . . no Se26 Se17 3.3538(19) . . no Se26 Se29 3.583(2) . . no Se26 C33 3.669(10) . . no Se29 S59 3.749(3) . . no Se29 S46 3.799(4) . . no Se29 Se26 3.583(2) . . no Se29 Se10 3.966(2) . . no Se29 Se31 3.418(2) . 3_557 no Se31 Se29 3.418(2) . 3_557 no Se31 C58 3.439(9) . . no Se31 S59 3.589(3) . . no Se31 Se10 3.695(2) . . no Se31 Se1 3.864(2) . . no Se36 Se15 3.989(2) . . no Se36 S46 3.712(4) . . no Se36 C25 3.773(8) . . no Se36 Se26 3.985(2) . . no Se36 Se39 3.4064(19) . 3_556 no Se39 Se36 3.4064(19) . 3_556 no Se39 Se17 3.876(2) . . no Se39 Se23 3.997(2) . . no Se39 C24 3.714(8) . . no Se4 H352 3.1564 . 1_655 no Se7 H342 3.1535 . 1_655 no Se17 H412 3.2501 . . no Se17 H353 3.0602 . . no Se23 H982 3.2894 . 4_555 no Se29 H271 3.0359 . . no Se31 H111 2.8565 . . no Se36 H343 3.2912 . 3_556 no Se39 H283 3.1235 . . no Se39 H981 2.9718 . . no Se39 H343 3.2865 . . no S46 Se36 3.712(4) . . no S46 C34 3.527(9) . 3_556 no S46 C99 3.332(15) . 2_645 no S46 S59 3.728(5) . 4_444 no S46 Se29 3.799(4) . 3_556 no S46 Se7 3.699(4) . 3_656 no S49 C82 3.612(12) . 4_544 no S49 C83 3.514(10) . 4_544 no S53 C88 3.656(14) . . no S53 C97 3.496(9) . 4_545 no S53 C96 3.373(11) . 4_545 no S53 C95 3.578(12) . 4_545 no S56 C80 3.656(12) . 4_544 no S56 S63 3.679(6) . 4_544 no S56 C64 3.481(12) . 4_544 no S59 S46 3.728(5) . 4_645 no S59 Se31 3.589(3) . 4_644 no S59 Se29 3.749(3) . 2_646 no S60 C87 3.334(10) . 1_655 no S60 C88 3.591(12) . 1_655 no S60 C86 3.316(13) . 1_655 no S63 Se15 3.591(4) . . no S63 S56 3.679(6) . 4_545 no S63 C99 3.438(14) . 2_645 no S63 C98 3.361(18) . 4_555 no S66 C71 3.320(10) . 1_455 no S66 C72 3.595(10) . 1_455 no S66 C80 3.495(13) . 1_455 no S46 H121 2.8321 . 3_656 no S46 H421 2.8626 . . no S46 H342 2.9954 . 3_556 no S46 H343 3.1625 . 3_556 no S49 H281 2.9107 . 3_656 no S49 H721 3.1343 . . no S49 H731 3.1030 . . no S53 H881 2.9812 . . no S53 H122 3.1920 . 2_646 no S53 H142 3.1459 . 4_544 no S53 H132 3.1692 . 4_544 no S56 H801 3.0734 . 4_544 no S56 H861 3.1965 . . no S59 H831 2.9865 . . no S59 H141 2.9255 . 4_644 no S59 H971 2.9902 . 4_645 no S59 H271 3.1944 . 2_646 no S60 H212 2.8971 . 4_644 no S60 H811 3.0322 . 4_544 no S63 H982 3.1250 . 4_555 no S63 H201 3.0632 . . no S63 H341 2.9986 . 1_655 no S66 H203 2.8923 . . no S66 H821 3.1382 . 4_444 no N44 H971 2.6503 . . no N51 H881 2.8672 . . no N54 H351 2.9066 . 4_644 no N54 H741 2.6011 . . no N57 H831 2.6279 . . no N62 H961 2.6957 . 4_645 no N65 H201 2.8354 . . no N65 H901 2.6730 . . no C2 Se17 3.726(9) . . no C3 Se15 3.781(8) . . no C5 C22 3.551(11) . . no C9 Se4 3.790(8) . . no C11 C52 3.587(12) . . no C12 C45 3.424(12) . . no C20 C67 3.539(14) . . no C20 C64 3.592(17) . . no C22 C5 3.551(11) . . no C24 Se7 3.798(8) . . no C24 Se39 3.714(8) . 3_556 no C25 Se10 3.691(8) . . no C25 Se36 3.773(8) . 3_556 no C28 C48 3.543(12) . . no C30 Se10 3.555(10) . . no C33 Se26 3.669(10) . . no C34 S46 3.527(9) . . no C34 C98 3.152(18) . . no C35 C55 3.545(12) . . no C35 Se17 3.713(12) . . no C38 Se17 3.776(8) . . no C42 C45 3.551(15) . . no C45 C12 3.424(12) . 3_656 no C45 C42 3.551(15) . . no C48 C28 3.543(12) . 3_656 no C52 C88 3.434(16) . . no C52 C11 3.587(12) . 2_646 no C55 C74 3.501(12) . . no C55 C35 3.545(12) . 4_644 no C58 Se31 3.439(9) . 4_644 no C58 C83 3.243(13) . . no C61 C96 3.484(13) . 4_645 no C64 S56 3.481(12) . 4_545 no C64 C20 3.592(17) . . no C67 C20 3.539(14) . . no C71 S66 3.320(10) . 1_655 no C72 C89 3.521(15) . . no C72 S66 3.595(10) . 1_655 no C72 C90 3.324(14) . . no C73 C89 3.542(16) . . no C73 C88 3.534(15) . . no C74 C88 3.297(15) . . no C74 C55 3.501(12) . . no C80 S56 3.656(12) . 4_545 no C80 S66 3.495(13) . 1_655 no C82 S49 3.612(12) . 4_545 no C83 C58 3.243(13) . . no C83 S49 3.514(10) . 4_545 no C83 C97 3.528(13) . 4_645 no C83 C96 3.304(14) . 4_645 no C86 S60 3.316(13) . 1_455 no C87 S60 3.334(10) . 1_455 no C88 S53 3.656(14) . . no C88 C74 3.297(15) . . no C88 C52 3.434(16) . . no C88 C73 3.534(15) . . no C88 S60 3.591(12) . 1_455 no C89 C73 3.542(16) . . no C89 C72 3.521(15) . . no C90 C72 3.324(14) . . no C95 S53 3.578(12) . 4_544 no C96 C83 3.304(14) . 4_444 no C96 C61 3.484(13) . 4_444 no C96 S53 3.373(11) . 4_544 no C97 C83 3.528(13) . 4_444 no C97 S53 3.496(9) . 4_544 no C98 C98 2.59(2) . 3_665 no C98 C99 1.91(2) . . no C98 S63 3.361(18) . . no C98 Se23 3.749(14) . . no C98 C34 3.152(18) . . no C99 Se23 3.624(14) . . no C99 S46 3.332(15) . . no C99 S63 3.438(14) . . no C99 C99 2.525(19) . 3_665 no C99 C98 1.91(2) . . no C2 H122 2.8898 . . no C3 H112 2.9074 . . no C8 H282 3.0806 . . no C9 H272 2.9433 . . no C11 H123 3.0643 . . no C11 H272 2.7626 . . no C11 H122 3.0041 . . no C12 H113 3.0045 . . no C12 H112 3.0629 . . no C12 H282 2.9960 . . no C13 H112 2.9323 . . no C13 H143 3.0481 . . no C13 H142 3.0977 . . no C14 H132 3.0636 . . no C14 H122 3.0009 . . no C14 H133 3.0970 . . no C18 H143 3.0892 . . no C19 H422 3.0303 . . no C19 H133 2.9484 . . no C20 H212 3.0543 . . no C20 H133 2.8187 . . no C20 H213 3.0322 . . no C21 H202 3.0799 . . no C21 H143 2.9741 . . no C21 H791 3.0651 . 1_455 no C21 H203 3.0881 . . no C27 H281 2.7420 . . no C34 H981 2.8019 . . no C34 H982 2.4729 . . no C35 H341 2.7127 . . no C37 H273 2.7684 . . no C41 H423 3.0804 . . no C41 H422 3.0663 . . no C42 H411 2.6721 . . no C42 H273 2.9215 . . no C45 H282 3.0808 . 3_656 no C45 H421 2.6110 . . no C45 H121 2.6743 . 3_656 no C48 H731 3.0487 . . no C48 H281 2.7434 . 3_656 no C48 H721 2.8676 . . no C52 H881 2.6041 . . no C52 H132 3.0582 . 4_544 no C55 H351 3.0667 . 4_644 no C55 H741 2.7115 . . no C58 H831 2.4288 . . no C58 H141 2.6833 . 4_644 no C61 H961 2.7578 . 4_645 no C61 H212 2.9327 . 4_644 no C61 H143 3.0508 . 4_644 no C61 H811 3.0620 . 4_544 no C61 H951 3.0109 . 4_645 no C64 H201 2.5998 . . no C67 H203 2.6534 . . no C67 H821 2.7291 . 4_444 no C79 H213 3.0648 . 1_655 no C80 H213 2.9545 . 1_655 no C98 H341 2.9394 . . no C98 H342 2.9488 . . no C98 H343 2.9750 . . no C99 H981 2.5588 . . no C99 H982 2.5626 . . no H111 Se31 2.8565 . 3_557 no H112 C13 2.9323 . . no H112 C3 2.9074 . . no H112 C12 3.0629 . . no H112 H132 2.5069 . . no H113 C12 3.0045 . . no H113 H272 2.3153 . . no H121 C45 2.6743 . . no H121 S46 2.8321 . . no H122 C11 3.0041 . . no H122 C2 2.8898 . . no H122 C14 3.0009 . . no H122 S53 3.1920 . . no H122 H142 2.4032 . . no H123 C11 3.0643 . . no H123 H282 2.4812 . . no H131 H352 2.2345 . 1_655 no H132 C52 3.0582 . 4_545 no H132 H112 2.5069 . . no H132 S53 3.1692 . 4_545 no H132 C14 3.0636 . . no H133 H202 2.1792 . . no H133 C20 2.8187 . . no H133 C14 3.0970 . . no H133 C19 2.9484 . . no H141 S59 2.9255 . . no H141 C58 2.6833 . . no H142 S53 3.1459 . 4_545 no H142 H961 2.5697 . . no H142 H122 2.4032 . . no H142 C13 3.0977 . . no H143 H212 2.3200 . . no H143 C61 3.0508 . . no H143 C13 3.0481 . . no H143 C18 3.0892 . . no H143 C21 2.9741 . . no H201 N65 2.8354 . . no H201 S63 3.0632 . . no H201 C64 2.5998 . . no H202 C21 3.0799 . . no H202 H133 2.1792 . . no H203 C21 3.0881 . . no H203 C67 2.6534 . . no H203 S66 2.8923 . . no H212 C61 2.9327 . . no H212 C20 3.0543 . . no H212 H143 2.3200 . . no H212 S60 2.8971 . . no H213 H801 2.4948 . 1_455 no H213 C80 2.9545 . 1_455 no H213 C79 3.0648 . 1_455 no H213 C20 3.0322 . . no H271 S59 3.1944 . . no H271 Se29 3.0359 . . no H272 C11 2.7626 . . no H272 C9 2.9433 . . no H272 H113 2.3153 . . no H273 H423 2.4451 . 3_556 no H273 C37 2.7684 . 3_556 no H273 H281 2.5542 . . no H273 C42 2.9215 . 3_556 no H281 C48 2.7434 . . no H281 H273 2.5542 . . no H281 S49 2.9107 . . no H281 C27 2.7420 . . no H282 C8 3.0806 . . no H282 H123 2.4812 . . no H282 C45 3.0808 . . no H282 C12 2.9960 . . no H283 Se39 3.1235 . 3_556 no H283 H413 2.5090 . 3_556 no H341 H982 2.2480 . . no H341 S63 2.9986 . . no H341 H981 2.5719 . . no H341 H352 2.5910 . . no H341 H353 2.5574 . . no H341 C98 2.9394 . . no H341 C35 2.7127 . . no H342 S46 2.9954 . . no H342 H982 2.1166 . . no H342 C98 2.9488 . . no H342 Se7 3.1535 . . no H343 Se39 3.2865 . . no H343 S46 3.1625 . . no H343 C98 2.9750 . . no H343 Se36 3.2912 . 3_556 no H343 H981 2.4030 . . no H351 C55 3.0667 . . no H351 N54 2.9066 . . no H352 Se4 3.1564 . . no H352 H341 2.5910 . . no H352 H131 2.2345 . . no H353 Se17 3.0602 . . no H353 H341 2.5574 . . no H411 C42 2.6721 . . no H411 H422 2.5097 . . no H411 H423 2.4925 . . no H412 Se17 3.2501 . . no H413 H283 2.5090 . . no H421 S46 2.8626 . . no H421 C45 2.6110 . . no H422 C19 3.0303 . . no H422 C41 3.0663 . . no H422 H411 2.5097 . . no H423 C41 3.0804 . . no H423 H411 2.4925 . . no H423 H273 2.4451 . . no H721 C48 2.8676 . . no H721 H801 2.5796 . . no H721 S49 3.1343 . . no H731 S49 3.1030 . . no H731 C48 3.0487 . . no H741 C55 2.7115 . . no H741 N54 2.6011 . . no H791 H811 2.5094 . . no H791 C21 3.0651 . 1_655 no H801 H721 2.5796 . . no H801 S56 3.0734 . 4_545 no H801 H213 2.4948 . 1_655 no H811 H791 2.5094 . . no H811 C61 3.0620 . 4_545 no H811 S60 3.0322 . 4_545 no H821 S66 3.1382 . 4_645 no H821 C67 2.7291 . 4_645 no H831 C58 2.4288 . . no H831 N57 2.6279 . . no H831 S59 2.9865 . . no H851 H951 2.5542 . . no H861 S56 3.1965 . . no H861 H881 2.5787 . . no H881 N51 2.8672 . . no H881 S53 2.9812 . . no H881 C52 2.6041 . . no H881 H861 2.5787 . . no H901 N65 2.6730 . . no H951 C61 3.0109 . 4_444 no H951 H851 2.5542 . . no H961 N62 2.6957 . 4_444 no H961 H142 2.5697 . 1_554 no H961 C61 2.7578 . 4_444 no H971 S59 2.9902 . 4_444 no H971 N44 2.6503 . . no H981 C99 2.5588 . . no H981 Se39 2.9718 . . no H981 C34 2.8019 . . no H981 H341 2.5719 . . no H981 H343 2.4030 . . no H982 C99 2.5626 . . no H982 Se23 3.2894 . . no H982 S63 3.1250 . . no H982 C34 2.4729 . . no H982 H341 2.2480 . . no H982 H342 2.1166 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C11 H111 Se31 0.9912 2.8565 3.830(9) 167.56 3_557 yes C12 H121 S46 0.9889 2.8321 3.729(9) 151.21 . yes C42 H421 S46 0.9954 2.8626 3.825(11) 162.76 . yes C74 H741 N54 0.9993 2.6011 3.126(12) 112.70 . yes C83 H831 N57 1.0057 2.6279 3.159(12) 112.96 . yes C98 H981 Se39 1.0479 2.9718 4.005(15) 168.73 . yes # End of crystallographic information file data_TMTTF[Cr(NCS)4phen]solv_II _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measured' _chemical_formula_moiety 'C16 H8 Cr N6 S4, C10 H12 S4, C H2 Cl2' _chemical_formula_structural ? # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_sum 'C27 H22 Cl2 Cr N6 S8' _chemical_formula_weight 809.90 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 8.8580(6) _cell_length_b 12.9050(5) _cell_length_c 16.3410(11) _cell_angle_alpha 71.756(4) _cell_angle_beta 80.504(3) _cell_angle_gamma 80.119(4) _cell_volume 1735.36(18) _cell_formula_units_Z 2 _cell_measurement_temperature 250 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; ? ; _exptl_crystal_description 'block' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.480 _exptl_crystal_size_mid 0.290 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.550 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 824 _exptl_absorpt_coefficient_mu 1.00 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.750 _exptl_absorpt_correction_T_max 0.910 _exptl_special_details ; ? ; _diffrn_ambient_temperature 250 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source ? _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 9901 _diffrn_reflns_av_R_equivalents 0.0400 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 26.57 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 6607 # number of observed reflections (> n sig(I)) _reflns_number_gt 3882 _reflns_threshold_expression >5.00(i) _computing_data_collection 'Stoe IPDS software (Stoe, 1996)' _computing_cell_refinement 'Stoe IPDS software (Stoe, 1996)' _computing_data_reduction 'XRED (Stoe, 1.08, 1996)' _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'PLATON (Spek, 1990)' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc ' _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment 'H-atom refinement: see text ' _refine_ls_extinction_method none _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack none _refine_ls_number_reflns 3882 _refine_ls_number_parameters 397 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0441 _refine_ls_wR_factor_ref 0.0399 _refine_ls_wR_factor_gt ? _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_restrained_S_all ? _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean ? _refine_diff_density_max 0.600 _refine_diff_density_min -0.620 _refine_diff_density_rms ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cr1 Cr Uani 0.79131(7) -0.02362(5) 0.25193(4) 1.000 0.0297(2) S1 S Uani 1.29354(12) -0.18130(10) 0.32171(7) 1.000 0.0467(4) S4 S Uani 0.92097(15) 0.33970(10) 0.13742(9) 1.000 0.0552(4) S2 S Uani 0.92575(16) -0.16759(14) 0.01413(8) 1.000 0.0683(6) S3 S Uani 0.61516(14) -0.36405(9) 0.42140(8) 1.000 0.0498(4) N4 N Uani 1.0018(4) -0.0758(3) 0.2853(2) 1.000 0.0457(12) N6 N Uani 0.8456(4) 0.1273(3) 0.1919(2) 1.000 0.0395(11) N3 N Uani 0.8373(4) -0.0694(3) 0.1458(2) 1.000 0.0485(14) N5 N Uani 0.7228(4) -0.1680(3) 0.3202(2) 1.000 0.0380(11) N2 N Uani 0.7179(4) 0.0328(3) 0.3594(2) 1.000 0.0370(11) N1 N Uani 0.5648(4) 0.0371(3) 0.2312(2) 1.000 0.0399(11) C1 C Uani 1.1230(4) -0.1200(3) 0.3006(2) 1.000 0.0331(12) C4 C Uani 0.8757(4) 0.2163(4) 0.1694(2) 1.000 0.0353(14) C2 C Uani 0.8743(5) -0.1087(4) 0.0901(3) 1.000 0.0439(14) C3 C Uani 0.6797(4) -0.2507(3) 0.3617(2) 1.000 0.0336(14) C14 C Uani 0.7983(5) 0.0289(4) 0.4224(3) 1.000 0.0497(16) C13 C Uani 0.7401(7) 0.0770(5) 0.4880(3) 1.000 0.062(2) C12 C Uani 0.5973(6) 0.1300(4) 0.4888(3) 1.000 0.0583(19) C11 C Uani 0.5052(5) 0.1387(4) 0.4243(3) 1.000 0.0555(17) C15 C Uani 0.5736(5) 0.0861(3) 0.3592(3) 1.000 0.0410(14) C16 C Uani 0.4899(5) 0.0875(3) 0.2921(3) 1.000 0.0466(16) C5 C Uani 0.4915(6) 0.0342(4) 0.1678(3) 1.000 0.0577(17) C6 C Uani 0.3331(7) 0.0877(5) 0.1622(4) 1.000 0.072(2) C7 C Uani 0.2643(6) 0.1399(5) 0.2233(4) 1.000 0.070(2) C8 C Uani 0.3377(5) 0.1414(4) 0.2888(4) 1.000 0.0602(19) C9 C Uani 0.2730(5) 0.1945(4) 0.3570(4) 1.000 0.0661(19) C10 C Uani 0.3543(6) 0.1908(5) 0.4196(4) 1.000 0.068(2) S6 S Uani 0.57827(13) 0.29419(9) 0.04184(7) 1.000 0.0430(3) S5 S Uani 0.31145(12) 0.40547(9) -0.04541(7) 1.000 0.0417(4) S7 S Uani 0.19434(13) 0.52730(10) 0.10440(7) 1.000 0.0447(4) S8 S Uani 0.45913(14) 0.41320(10) 0.19278(7) 1.000 0.0463(4) C22 C Uani 0.5563(5) 0.2587(4) -0.0497(3) 1.000 0.0409(14) C21 C Uani 0.4339(5) 0.3127(4) -0.0911(3) 1.000 0.0401(14) C20 C Uani 0.4127(5) 0.3856(3) 0.0402(3) 1.000 0.0378(14) C19 C Uani 0.3602(5) 0.4366(3) 0.1048(3) 1.000 0.0406(16) C18 C Uani 0.2023(5) 0.5471(4) 0.2044(3) 1.000 0.0454(16) C17 C Uani 0.3246(6) 0.4935(4) 0.2450(3) 1.000 0.0462(16) C23 C Uani 0.3568(7) 0.4957(4) 0.3321(3) 1.000 0.0622(19) C24 C Uani 0.0693(6) 0.6187(5) 0.2368(3) 1.000 0.0616(19) C25 C Uani 0.3917(5) 0.3030(4) -0.1735(3) 1.000 0.0509(18) C26 C Uani 0.6768(6) 0.1742(4) -0.0745(3) 1.000 0.0598(19) Cl2 Cl Uani 1.0091(2) -0.6580(2) 0.50442(13) 1.000 0.1114(9) Cl1 Cl Uani 0.8484(2) -0.64466(14) 0.35832(11) 1.000 0.0885(7) C27 C Uani 0.8323(7) -0.6305(5) 0.4631(4) 1.000 0.077(2) H141 H Uiso 0.90830 -0.01100 0.42140 1.000 0.0630 H131 H Uiso 0.80500 0.07070 0.53590 1.000 0.0772 H121 H Uiso 0.55480 0.16620 0.53600 1.000 0.0696 H51 H Uiso 0.54610 -0.00700 0.12330 1.000 0.0674 H61 H Uiso 0.27580 0.08730 0.11300 1.000 0.0823 H71 H Uiso 0.15350 0.17680 0.21850 1.000 0.0762 H91 H Uiso 0.16370 0.23410 0.35550 1.000 0.0643 H101 H Uiso 0.30270 0.22840 0.46580 1.000 0.0780 H231 H Uiso 0.45610 0.44880 0.34790 1.000 0.0747 H232 H Uiso 0.36470 0.57340 0.33040 1.000 0.0747 H233 H Uiso 0.27080 0.46770 0.37790 1.000 0.0747 H241 H Uiso 0.08500 0.62550 0.29430 1.000 0.0735 H242 H Uiso 0.05920 0.69520 0.19420 1.000 0.0735 H243 H Uiso -0.02980 0.58750 0.24350 1.000 0.0735 H251 H Uiso 0.29370 0.35410 -0.18950 1.000 0.0619 H252 H Uiso 0.47550 0.32330 -0.22220 1.000 0.0619 H253 H Uiso 0.37240 0.22580 -0.16520 1.000 0.0619 H261 H Uiso 0.65400 0.15910 -0.12780 1.000 0.0689 H262 H Uiso 0.78180 0.19930 -0.08700 1.000 0.0689 H263 H Uiso 0.68060 0.10250 -0.02600 1.000 0.0689 H271 H Uiso 0.75890 -0.68180 0.50390 1.000 0.0817 H272 H Uiso 0.78360 -0.55240 0.46190 1.000 0.0817 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cr1 0.0262(3) 0.0320(4) 0.0300(3) -0.0083(3) -0.0036(3) -0.0024(2) S1 0.0332(6) 0.0588(8) 0.0467(6) -0.0167(5) -0.0109(5) 0.0064(5) S4 0.0593(7) 0.0348(7) 0.0709(8) -0.0064(5) -0.0208(6) -0.0090(5) S2 0.0628(8) 0.1130(13) 0.0444(7) -0.0447(8) -0.0003(6) -0.0170(8) S3 0.0622(7) 0.0321(7) 0.0517(7) -0.0043(5) -0.0115(6) -0.0073(5) N4 0.033(2) 0.048(2) 0.052(2) -0.0094(17) -0.0079(17) -0.0014(16) N6 0.0365(18) 0.039(2) 0.0403(19) -0.0058(16) -0.0033(15) -0.0101(16) N3 0.057(2) 0.049(3) 0.040(2) -0.0164(18) 0.0049(18) -0.0123(18) N5 0.0393(19) 0.035(2) 0.0382(19) -0.0097(16) -0.0048(15) -0.0026(15) N2 0.0326(18) 0.037(2) 0.0401(19) -0.0115(15) 0.0008(15) -0.0052(14) N1 0.0297(18) 0.035(2) 0.051(2) -0.0007(16) -0.0132(16) -0.0079(14) C1 0.036(2) 0.035(2) 0.029(2) -0.0110(16) -0.0002(17) -0.0069(18) C4 0.027(2) 0.044(3) 0.033(2) -0.0104(18) -0.0076(16) 0.0029(18) C2 0.038(2) 0.059(3) 0.032(2) -0.007(2) -0.0027(18) -0.012(2) C3 0.034(2) 0.037(3) 0.032(2) -0.0168(18) -0.0104(17) 0.0084(18) C14 0.056(3) 0.058(3) 0.042(2) -0.021(2) -0.007(2) -0.013(2) C13 0.083(4) 0.060(4) 0.053(3) -0.027(3) -0.008(3) -0.014(3) C12 0.064(3) 0.061(4) 0.058(3) -0.029(3) -0.001(3) -0.014(3) C11 0.043(3) 0.037(3) 0.075(3) -0.013(2) 0.015(2) -0.002(2) C15 0.042(2) 0.028(2) 0.051(3) -0.0109(19) 0.004(2) -0.0093(18) C16 0.028(2) 0.025(3) 0.072(3) 0.000(2) 0.005(2) -0.0013(17) C5 0.059(3) 0.047(3) 0.065(3) 0.008(2) -0.036(3) -0.020(2) C6 0.068(4) 0.063(4) 0.087(4) 0.012(3) -0.052(3) -0.033(3) C7 0.053(3) 0.050(4) 0.096(5) -0.006(3) -0.018(3) -0.001(3) C8 0.040(3) 0.037(3) 0.095(4) 0.000(3) -0.020(3) -0.007(2) C9 0.037(3) 0.040(3) 0.106(4) -0.018(3) 0.011(3) 0.011(2) C10 0.050(3) 0.053(4) 0.095(4) -0.022(3) 0.002(3) 0.001(2) S6 0.0513(6) 0.0369(6) 0.0405(6) -0.0035(5) -0.0189(5) -0.0069(5) S5 0.0404(6) 0.0473(7) 0.0418(6) -0.0158(5) -0.0132(5) -0.0042(5) S7 0.0465(6) 0.0489(7) 0.0452(6) -0.0170(5) -0.0083(5) -0.0147(5) S8 0.0659(7) 0.0396(7) 0.0353(6) -0.0066(5) -0.0153(5) -0.0109(5) C22 0.041(2) 0.038(3) 0.045(2) -0.0089(19) -0.0068(19) -0.0135(19) C21 0.041(2) 0.044(3) 0.037(2) -0.0117(19) -0.0029(18) -0.0116(19) C20 0.045(2) 0.035(3) 0.033(2) -0.0039(17) -0.0093(18) -0.0112(19) C19 0.052(3) 0.034(3) 0.037(2) -0.0048(18) -0.0094(19) -0.0154(19) C18 0.057(3) 0.042(3) 0.041(2) -0.0110(19) -0.001(2) -0.023(2) C17 0.064(3) 0.044(3) 0.033(2) -0.0077(19) -0.001(2) -0.025(2) C23 0.093(4) 0.057(3) 0.043(3) -0.015(2) -0.011(3) -0.023(3) C24 0.065(3) 0.062(4) 0.060(3) -0.024(3) 0.007(3) -0.016(3) C25 0.050(3) 0.073(4) 0.039(2) -0.026(2) -0.005(2) -0.015(2) C26 0.057(3) 0.057(4) 0.062(3) -0.018(2) -0.010(2) 0.006(2) Cl2 0.0610(10) 0.166(2) 0.1052(13) -0.0549(13) 0.0012(9) 0.0087(11) Cl1 0.0943(12) 0.0804(12) 0.0790(10) -0.0169(8) -0.0027(9) 0.0010(9) C27 0.067(4) 0.067(4) 0.072(4) -0.008(3) 0.007(3) 0.022(3) _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; 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 Cr1 N4 1.975(4) . . yes Cr1 N6 1.989(4) . . yes Cr1 N3 1.962(3) . . yes Cr1 N5 1.987(4) . . yes Cr1 N2 2.073(3) . . yes Cr1 N1 2.067(4) . . yes Cl2 C27 1.744(7) . . yes Cl1 C27 1.758(6) . . yes S1 C1 1.618(4) . . yes S4 C4 1.612(5) . . yes S2 C2 1.616(5) . . yes S3 C3 1.621(4) . . yes S6 C20 1.715(5) . . yes S6 C22 1.744(5) . . yes S5 C21 1.736(5) . . yes S5 C20 1.714(5) . . yes S7 C19 1.714(5) . . yes S7 C18 1.745(5) . . yes S8 C17 1.737(5) . . yes S8 C19 1.726(5) . . yes N4 C1 1.153(5) . . yes N6 C4 1.155(6) . . yes N3 C2 1.152(6) . . yes N5 C3 1.160(5) . . yes N2 C15 1.344(6) . . yes N2 C14 1.329(6) . . yes N1 C5 1.323(6) . . yes N1 C16 1.376(6) . . yes C14 C13 1.387(7) . . no C13 C12 1.331(8) . . no C12 C11 1.403(7) . . no C11 C10 1.392(7) . . no C11 C15 1.435(7) . . no C15 C16 1.415(6) . . no C16 C8 1.408(7) . . no C5 C6 1.457(8) . . no C6 C7 1.379(9) . . no C7 C8 1.347(8) . . no C8 C9 1.474(8) . . no C9 C10 1.330(8) . . no C14 H141 1.0211 . . no C13 H131 1.0210 . . no C12 H121 1.0121 . . no C5 H51 1.0408 . . no C6 H61 1.0209 . . no C7 H71 1.0187 . . no C9 H91 1.0145 . . no C10 H101 1.0265 . . no C22 C21 1.344(7) . . no C22 C26 1.492(7) . . no C21 C25 1.502(7) . . no C20 C19 1.390(6) . . no C18 C24 1.500(8) . . no C18 C17 1.336(7) . . no C17 C23 1.507(7) . . no C23 H232 1.0085 . . no C23 H231 1.0005 . . no C23 H233 1.0040 . . no C24 H242 1.0135 . . no C24 H241 1.0044 . . no C24 H243 1.0033 . . no C25 H252 0.9971 . . no C25 H253 1.0032 . . no C25 H251 1.0135 . . no C26 H263 1.0121 . . no C26 H261 1.0076 . . no C26 H262 1.0055 . . no C27 H271 1.0168 . . no C27 H272 1.0215 . . no 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 N4 Cr1 N6 91.48(15) . . . yes N4 Cr1 N3 93.79(15) . . . yes N4 Cr1 N5 90.86(15) . . . yes N4 Cr1 N2 92.82(14) . . . yes N4 Cr1 N1 172.73(14) . . . yes N6 Cr1 N3 93.61(15) . . . yes N6 Cr1 N5 174.31(15) . . . yes N6 Cr1 N2 85.59(14) . . . yes N6 Cr1 N1 88.07(15) . . . yes N3 Cr1 N5 91.41(15) . . . yes N3 Cr1 N2 173.36(15) . . . yes N3 Cr1 N1 93.48(14) . . . yes N5 Cr1 N2 89.11(14) . . . yes N5 Cr1 N1 88.95(15) . . . yes N2 Cr1 N1 79.91(14) . . . yes C22 S6 C20 96.2(2) . . . yes C21 S5 C20 96.2(2) . . . yes C19 S7 C18 96.5(2) . . . yes C19 S8 C17 96.0(2) . . . yes Cr1 N4 C1 169.4(4) . . . yes Cr1 N6 C4 169.8(3) . . . yes Cr1 N3 C2 171.0(4) . . . yes Cr1 N5 C3 177.9(3) . . . yes C14 N2 C15 118.4(4) . . . yes Cr1 N2 C14 128.2(3) . . . yes Cr1 N2 C15 113.2(3) . . . yes Cr1 N1 C5 127.9(3) . . . yes C16 N1 C5 119.9(4) . . . yes Cr1 N1 C16 112.2(3) . . . yes S1 C1 N4 179.6(4) . . . yes S4 C4 N6 178.9(4) . . . yes S2 C2 N3 178.2(5) . . . yes S3 C3 N5 178.1(4) . . . yes N2 C14 C13 123.1(5) . . . yes C14 C13 C12 119.3(5) . . . no C13 C12 C11 121.2(5) . . . no C12 C11 C15 116.0(4) . . . no C12 C11 C10 125.9(5) . . . no C15 C11 C10 118.1(5) . . . no C11 C15 C16 120.8(4) . . . no N2 C15 C16 117.1(4) . . . yes N2 C15 C11 122.0(4) . . . yes N1 C16 C8 123.0(4) . . . yes C15 C16 C8 119.8(4) . . . no N1 C16 C15 117.3(4) . . . yes N1 C5 C6 119.1(5) . . . yes C5 C6 C7 118.8(5) . . . no C6 C7 C8 122.2(5) . . . no C16 C8 C7 116.9(5) . . . no C16 C8 C9 117.3(5) . . . no C7 C8 C9 125.8(5) . . . no C8 C9 C10 121.4(5) . . . no C11 C10 C9 122.6(6) . . . no N2 C14 H141 117.64 . . . no C13 C14 H141 119.26 . . . no C12 C13 H131 120.14 . . . no C14 C13 H131 120.58 . . . no C11 C12 H121 119.15 . . . no C13 C12 H121 119.61 . . . no C6 C5 H51 120.72 . . . no N1 C5 H51 120.14 . . . no C5 C6 H61 119.98 . . . no C7 C6 H61 121.19 . . . no C6 C7 H71 117.83 . . . no C8 C7 H71 119.97 . . . no C10 C9 H91 120.17 . . . no C8 C9 H91 118.39 . . . no C11 C10 H101 119.41 . . . no C9 C10 H101 117.98 . . . no S6 C22 C21 116.0(4) . . . yes S6 C22 C5 116.7(3) . . . yes C21 C22 C5 127.3(4) . . . no S5 C21 C22 116.7(4) . . . yes S5 C21 C25 116.0(3) . . . yes C22 C21 C25 127.3(5) . . . no S6 C20 S5 114.8(3) . . . yes S6 C20 C19 123.1(4) . . . yes S5 C20 C19 122.1(3) . . . yes S7 C19 S8 114.4(3) . . . yes S7 C19 C20 123.6(4) . . . yes S8 C19 C20 122.1(3) . . . yes S7 C18 C17 116.0(4) . . . yes S7 C18 C24 116.8(3) . . . yes C17 C18 C24 127.1(4) . . . no S8 C17 C18 117.0(4) . . . yes S8 C17 C23 116.8(4) . . . yes C18 C17 C23 126.2(5) . . . no C17 C23 H231 110.47 . . . no C17 C23 H232 110.01 . . . no C17 C23 H233 110.04 . . . no H231 C23 H232 108.68 . . . no H231 C23 H233 109.08 . . . no H232 C23 H233 108.52 . . . no C18 C24 H241 110.80 . . . no C18 C24 H242 110.21 . . . no C18 C24 H243 110.60 . . . no H241 C24 H242 108.10 . . . no H241 C24 H243 108.90 . . . no H242 C24 H243 108.16 . . . no C21 C25 H251 109.64 . . . no C21 C25 H252 110.87 . . . no C21 C25 H253 110.10 . . . no H251 C25 H252 108.60 . . . no H251 C25 H253 108.19 . . . no H252 C25 H253 109.39 . . . no C22 C26 H261 110.81 . . . no C22 C26 H262 111.01 . . . no C22 C26 H263 110.63 . . . no H261 C26 H262 108.30 . . . no H261 C26 H263 107.88 . . . no H262 C26 H263 108.10 . . . no Cl2 C27 Cl1 113.0(4) . . . yes Cl2 C27 H271 109.28 . . . no Cl2 C27 H272 109.24 . . . no Cl1 C27 H271 109.37 . . . no Cl1 C27 H272 109.23 . . . no H271 C27 H272 106.45 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N4 Cr1 N2 C14 -0.1(4) . . . . no N4 Cr1 N2 C15 174.9(3) . . . . no N6 Cr1 N2 C14 -91.3(4) . . . . no N6 Cr1 N2 C15 83.7(3) . . . . no N5 Cr1 N2 C14 90.8(4) . . . . no N5 Cr1 N2 C15 -94.2(3) . . . . no N1 Cr1 N2 C14 179.9(5) . . . . no N1 Cr1 N2 C15 -5.2(3) . . . . no N6 Cr1 N1 C16 -81.8(3) . . . . no N6 Cr1 N1 C5 96.7(4) . . . . no N3 Cr1 N1 C16 -175.3(3) . . . . no N3 Cr1 N1 C5 3.2(4) . . . . no N5 Cr1 N1 C16 93.4(3) . . . . no N5 Cr1 N1 C5 -88.2(4) . . . . no N2 Cr1 N1 C16 4.1(3) . . . . no N2 Cr1 N1 C5 -177.5(4) . . . . no C22 S6 C20 C19 174.8(4) . . . . no C20 S6 C22 C21 3.1(4) . . . . no C20 S6 C22 C26 -178.3(4) . . . . no C22 S6 C20 S5 -2.6(3) . . . . no C21 S5 C20 S6 1.6(3) . . . . no C21 S5 C20 C19 -175.9(4) . . . . no C20 S5 C21 C22 0.6(4) . . . . no C20 S5 C21 C25 -178.7(4) . . . . no C18 S7 C19 C20 176.8(4) . . . . no C19 S7 C18 C17 1.6(4) . . . . no C18 S7 C19 S8 -3.4(3) . . . . no C19 S7 C18 C24 -176.3(4) . . . . no C19 S8 C17 C23 177.2(4) . . . . no C17 S8 C19 S7 3.6(3) . . . . no C17 S8 C19 C20 -176.5(4) . . . . no C19 S8 C17 C18 -2.6(5) . . . . no Cr1 N2 C14 C13 174.9(4) . . . . no C14 N2 C15 C11 0.3(7) . . . . no Cr1 N2 C15 C16 5.4(5) . . . . no Cr1 N2 C15 C11 -175.2(3) . . . . no C15 N2 C14 C13 0.2(7) . . . . no C14 N2 C15 C16 -179.1(4) . . . . no C5 N1 C16 C15 178.9(4) . . . . no Cr1 N1 C16 C15 -2.6(5) . . . . no C16 N1 C5 C6 1.8(7) . . . . no Cr1 N1 C5 C6 -176.5(4) . . . . no Cr1 N1 C16 C8 175.9(4) . . . . no C5 N1 C16 C8 -2.7(7) . . . . no N2 C14 C13 C12 -0.1(8) . . . . no C14 C13 C12 C11 -0.4(8) . . . . no C13 C12 C11 C15 0.8(7) . . . . no C13 C12 C11 C10 179.1(6) . . . . no C12 C11 C15 N2 -0.8(7) . . . . no C15 C11 C10 C9 -0.8(9) . . . . no C12 C11 C10 C9 -179.0(6) . . . . no C10 C11 C15 N2 -179.2(5) . . . . no C10 C11 C15 C16 0.1(7) . . . . no C12 C11 C15 C16 178.6(4) . . . . no C11 C15 C16 N1 178.7(4) . . . . no N2 C15 C16 C8 179.6(4) . . . . no N2 C15 C16 N1 -1.9(6) . . . . no C11 C15 C16 C8 0.2(7) . . . . no C15 C16 C8 C7 179.9(5) . . . . no C15 C16 C8 C9 0.0(7) . . . . no N1 C16 C8 C9 -178.4(4) . . . . no N1 C16 C8 C7 1.5(8) . . . . no N1 C5 C6 C7 0.0(8) . . . . no C5 C6 C7 C8 -1.2(9) . . . . no C6 C7 C8 C16 0.4(9) . . . . no C6 C7 C8 C9 -179.7(6) . . . . no C16 C8 C9 C10 -0.7(8) . . . . no C7 C8 C9 C10 179.5(6) . . . . no C8 C9 C10 C11 1.0(9) . . . . no S6 C22 C21 C25 176.6(4) . . . . no S6 C22 C21 S5 -2.5(5) . . . . no C26 C22 C21 C25 -1.8(8) . . . . no C26 C22 C21 S5 179.1(4) . . . . no S5 C20 C19 S8 177.9(3) . . . . no S5 C20 C19 S7 -2.3(6) . . . . no S6 C20 C19 S8 0.7(6) . . . . no S6 C20 C19 S7 -179.5(3) . . . . no S7 C18 C17 S8 0.7(6) . . . . no C24 C18 C17 C23 -1.5(9) . . . . no S7 C18 C17 C23 -179.1(4) . . . . no C24 C18 C17 S8 178.3(4) . . . . no 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 Cl2 C3 3.610(4) . 2_746 no Cl1 S4 3.624(2) . 1_545 no Cl2 H101 2.8356 . 1_645 no Cl2 H233 3.1447 . 1_645 no Cl1 H91 2.9586 . 1_645 no S1 C5 3.602(5) . 1_655 no S1 C6 3.663(7) . 1_655 no S1 S3 3.6266(17) . 1_655 no S1 C3 3.500(4) . 1_655 no S1 C12 3.668(5) . 2_756 no S4 Cl1 3.624(2) . 1_565 no S4 S5 3.5939(18) . 2_665 no S4 S2 3.770(2) . 2_755 no S4 S7 3.5748(19) . 1_655 no S2 S4 3.770(2) . 2_755 no S2 C4 3.398(4) . 2_755 no S3 S1 3.6266(17) . 1_455 no S3 C27 3.561(7) . . no S6 C5 3.482(5) . . no S6 C6 3.603(7) . . no S6 C19 3.621(4) . 2_665 no S6 C4 3.448(4) . . no S6 S8 3.2424(17) . . no S6 S7 3.4106(17) . 2_665 no S5 S8 3.4488(17) . 2_665 no S5 S7 3.2486(17) . . no S5 S4 3.5939(18) . 2_665 no S5 C19 3.663(5) . 2_665 no S7 S4 3.5748(19) . 1_455 no S7 C22 3.633(5) . 2_665 no S7 S5 3.2486(17) . . no S7 S6 3.4106(17) . 2_665 no S8 C8 3.635(6) . . no S8 S5 3.4488(17) . 2_665 no S8 C9 3.644(6) . . no S8 C21 3.622(5) . 2_665 no S8 S6 3.2424(17) . . no S1 H271 2.8549 . 2_746 no S1 H232 3.0825 . 1_645 no S1 H261 3.0545 . 2_755 no S1 H121 2.9416 . 2_756 no S1 H252 3.1095 . 2_755 no S1 H131 3.0323 . 2_756 no S4 H71 2.8439 . 1_655 no S2 H262 2.9403 . 2_755 no S2 H61 2.7960 . 2_655 no S3 H272 2.5780 . . no S3 H232 3.1999 . 1_545 no S3 H121 2.9526 . 2_656 no S3 H101 3.1451 . 2_656 no N4 H141 2.5789 . . no N3 H51 2.6176 . . no N3 H253 2.8838 . 2_655 no C1 C6 3.506(7) . 1_655 no C1 C7 3.561(7) . 1_655 no C4 C7 3.590(7) . 1_655 no C4 S6 3.448(4) . . no C4 S2 3.398(4) . 2_755 no C2 C25 3.539(7) . 2_655 no C3 S1 3.500(4) . 1_455 no C3 C25 3.522(6) . 2_655 no C3 Cl2 3.610(4) . 2_746 no C14 C10 3.480(8) . 2_656 no C13 C10 3.497(9) . 2_656 no C12 C11 3.527(7) . 2_656 no C12 S1 3.668(5) . 2_756 no C12 C15 3.480(7) . 2_656 no C11 C12 3.527(7) . 2_656 no C15 C12 3.480(7) . 2_656 no C5 S6 3.482(5) . . no C5 S1 3.602(5) . 1_455 no C6 S1 3.663(7) . 1_455 no C6 C1 3.506(7) . 1_455 no C6 S6 3.603(7) . . no C7 C4 3.590(7) . 1_455 no C7 C1 3.561(7) . 1_455 no C8 S37 3.635(6) . . no C9 S8 3.644(6) . . no C10 C14 3.480(8) . 2_656 no C10 C13 3.497(9) . 2_656 no C22 S7 3.633(5) . 2_665 no C21 S8 3.622(5) . 2_665 no C20 C20 3.362(6) . 2_665 no C20 C19 3.396(6) . 2_665 no C19 C20 3.396(6) . 2_665 no C19 S5 3.663(5) . 2_665 no C19 S6 3.621(4) . 2_665 no C25 C3 3.522(6) . 2_655 no C25 C2 3.539(7) . 2_655 no C27 S3 3.561(7) . . no C1 H141 3.0123 . . no C4 H71 2.6313 . 1_655 no C2 H51 3.0141 . . no C2 H253 2.7663 . 2_655 no C2 H262 3.0681 . 2_755 no C2 H242 2.9634 . 1_645 no C3 H101 2.9532 . 2_656 no C3 H121 2.7417 . 2_656 no C17 H252 3.0873 . 2_665 no C23 H252 2.9278 . 2_665 no C23 H241 2.7281 . . no C25 H261 2.7619 . . no H141 C1 3.0123 . . no H141 N4 2.5789 . . no H131 S1 3.0323 . 2_756 no H121 H101 2.5691 . . no H121 S3 2.9526 . 2_656 no H121 C3 2.7417 . 2_656 no H121 S1 2.9416 . 2_756 no H51 N3 2.6176 . . no H51 C2 3.0141 . . no H61 S2 2.7960 . 2_655 no H71 C4 2.6313 . 1_455 no H71 S4 2.8439 . 1_455 no H71 H91 2.5871 . . no H91 H71 2.5871 . . no H91 Cl1 2.9586 . 1_465 no H101 C3 2.9532 . 2_656 no H101 S3 3.1451 . 2_656 no H101 Cl2 2.8356 . 1_465 no H101 H121 2.5691 . . no H232 S3 3.1999 . 1_565 no H232 S1 3.0825 . 1_465 no H232 H241 2.5692 . . no H232 H252 2.2919 . 2_665 no H233 Cl2 3.1447 . 1_465 no H233 H241 2.5635 . . no H241 H233 2.5635 . . no H241 C23 2.7281 . . no H241 H232 2.5692 . . no H242 H262 2.2927 . 2_665 no H242 C2 2.9634 . 1_465 no H243 H251 2.5438 . 2_565 no H251 H243 2.5438 . 2_565 no H252 C23 2.9278 . 2_665 no H252 H232 2.2919 . 2_665 no H252 S1 3.1095 . 2_755 no H252 C17 3.0873 . 2_665 no H253 N3 2.8838 . 2_655 no H253 C2 2.7663 . 2_655 no H261 C25 2.7619 . . no H261 S1 3.0545 . 2_755 no H262 H242 2.2927 . 2_665 no H262 S2 2.9403 . 2_755 no H262 C2 3.0681 . 2_755 no H271 S1 2.8549 . 2_746 no H272 S3 2.5780 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C14 H141 N4 1.0211 2.5789 3.134(6) 113.83 . yes C5 H51 N3 1.0408 2.6176 3.135(7) 110.37 . yes C6 H61 S2 1.0209 2.7960 3.759(6) 157.43 2_655 yes C7 H71 S4 1.0187 2.8439 3.784(6) 153.65 1_455 yes C27 H271 S1 1.0168 2.8549 3.714(6) 142.58 2_746 yes C27 H272 S3 1.0215 2.5780 3.561(7) 161.45 . yes # End of crystallographic information file data_TMTSF3[Cr(NCS4phen]2solvt120K_III _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measured' _chemical_formula_moiety '2(C16 H8 Cr N6 S4), 3(C10 H12 Se4), C0.5 H Cl' _chemical_formula_structural ? # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_sum 'C62.50 H53 Cl Cr2 N12 S8 Se12' _chemical_formula_weight 2315.64 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 11.505(2) _cell_length_b 43.00(2) _cell_length_c 15.632(3) _cell_angle_alpha 90 _cell_angle_beta 100.033(15) _cell_angle_gamma 90 _cell_volume 7615(4) _cell_formula_units_Z 4 _cell_measurement_temperature 120 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; ? ; _exptl_crystal_description 'plate' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.020 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.020 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 4452 _exptl_absorpt_coefficient_mu 11.68 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type ' psi-scan' _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.250 _exptl_absorpt_correction_T_max 0.830 _exptl_special_details ; ? ;_diffrn_ambient_temperature 120 _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source ? _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 9.41 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 7921 _diffrn_reflns_av_R_equivalents 0.0200 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 2 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 44.45 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 5972 # number of observed reflections (> n sig(I)) _reflns_number_gt 4621 _reflns_threshold_expression >3.00(i) _computing_data_collection 'Stoe IPDS software (Stoe, 1996)' _computing_cell_refinement 'Stoe IPDS software (Stoe, 1996)' _computing_data_reduction 'XRED (Stoe, 1.08, 1996)' _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'PLATON (Spek, 1990)' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc ' _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment 'H-atom refinement: see text ' _refine_ls_extinction_method none _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack none _refine_ls_number_reflns 4621 _refine_ls_number_parameters 513 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0509 _refine_ls_wR_factor_ref 0.0573 _refine_ls_wR_factor_gt ? _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all ? _refine_ls_shift/su_max 0.104 _refine_ls_shift/su_mean ? _refine_diff_density_max 8.180 _refine_diff_density_min -0.940 _refine_diff_density_rms ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cr43 Cr Uani 0.46248(16) -0.15955(4) 0.36877(12) 1.000 0.0172(7) S46 S Uani 0.3103(4) -0.05868(8) 0.2917(3) 1.000 0.0514(16) S49 S Uani 0.8273(3) -0.14805(7) 0.2670(2) 1.000 0.0308(11) S63 S Uani 0.6068(3) -0.08916(9) 0.5839(3) 1.000 0.0533(16) S66 S Uani 0.1531(3) -0.20293(9) 0.4930(2) 1.000 0.0441(14) N44 N Uiso 0.3962(8) -0.1186(2) 0.3294(6) 1.000 0.026(3) N47 N Uiso 0.6105(8) -0.1524(2) 0.3210(6) 1.000 0.021(2) N65 N Uiso 0.5403(8) -0.1414(2) 0.4828(6) 1.000 0.027(3) N68 N Uiso 0.3167(8) -0.1718(2) 0.4152(6) 1.000 0.020(2) N91 N Uiso 0.5160(8) -0.2052(2) 0.3977(6) 1.000 0.022(2) N98 N Uiso 0.3942(7) -0.1811(2) 0.2534(5) 1.000 0.015(2) C45 C Uiso 0.3610(10) -0.0934(3) 0.3151(7) 1.000 0.024(3) C48 C Uiso 0.7000(10) -0.1508(3) 0.2975(7) 1.000 0.018(3) C64 C Uiso 0.5670(10) -0.1191(3) 0.5238(7) 1.000 0.023(3) C67 C Uiso 0.2500(10) -0.1850(3) 0.4470(7) 1.000 0.021(3) C85 C Uiso 0.4260(10) -0.2627(3) 0.1831(7) 1.000 0.023(3) C86 C Uiso 0.4871(11) -0.2747(3) 0.2563(8) 1.000 0.033(3) C87 C Uiso 0.5160(10) -0.2567(3) 0.3322(7) 1.000 0.024(3) C88 C Uiso 0.5707(12) -0.2681(3) 0.4146(8) 1.000 0.037(4) C89 C Uiso 0.5930(10) -0.2483(3) 0.4844(8) 1.000 0.028(3) C90 C Uiso 0.5680(10) -0.2167(3) 0.4746(7) 1.000 0.025(3) C92 C Uiso 0.4890(10) -0.2243(3) 0.3293(7) 1.000 0.017(3) C93 C Uiso 0.4218(9) -0.2118(2) 0.2517(7) 1.000 0.013(3) C94 C Uiso 0.3890(10) -0.2308(3) 0.1790(7) 1.000 0.019(3) C95 C Uiso 0.3200(10) -0.2174(3) 0.1052(7) 1.000 0.019(3) C96 C Uiso 0.2900(10) -0.1862(3) 0.1073(7) 1.000 0.022(3) C97 C Uiso 0.3300(10) -0.1689(3) 0.1821(7) 1.000 0.023(3) Cr50 Cr Uani 0.92414(16) -0.31962(4) 0.46702(12) 1.000 0.0162(7) S53 S Uani 0.5640(3) -0.32903(8) 0.5730(2) 1.000 0.0365(12) S56 S Uani 0.6987(3) -0.33714(9) 0.1897(2) 1.000 0.0457(14) S59 S Uani 1.1337(3) -0.40076(7) 0.6175(2) 1.000 0.0309(11) S60 S Uani 1.2681(3) -0.28838(7) 0.3579(2) 1.000 0.0284(11) N51 N Uiso 0.7734(8) -0.3279(2) 0.5088(6) 1.000 0.021(2) N54 N Uiso 0.8506(9) -0.3307(2) 0.3464(6) 1.000 0.029(3) N57 N Uiso 0.9901(8) -0.3620(2) 0.5028(6) 1.000 0.023(2) N62 N Uiso 1.0741(8) -0.3080(2) 0.4278(6) 1.000 0.019(2) N75 N Uiso 0.8793(8) -0.2731(2) 0.4458(5) 1.000 0.016(2) N84 N Uiso 0.9822(8) -0.3016(2) 0.5901(6) 1.000 0.017(2) C52 C Uiso 0.6870(10) -0.3285(3) 0.5364(7) 1.000 0.020(3) C55 C Uiso 0.7870(10) -0.3335(3) 0.2828(8) 1.000 0.025(3) C58 C Uiso 1.0500(11) -0.3785(3) 0.5496(8) 1.000 0.025(3) C61 C Uiso 1.1550(10) -0.3001(2) 0.3989(7) 1.000 0.015(3) C71 C Uiso 0.8860(10) -0.2227(3) 0.5191(7) 1.000 0.023(3) C72 C Uiso 0.8392(11) -0.2082(3) 0.4404(8) 1.000 0.028(3) C73 C Uiso 0.8140(10) -0.2267(3) 0.3668(7) 1.000 0.024(3) C74 C Uiso 0.8329(9) -0.2589(3) 0.3715(7) 1.000 0.018(3) C76 C Uiso 0.9092(9) -0.2550(3) 0.5192(7) 1.000 0.017(3) C77 C Uiso 0.9634(9) -0.2705(3) 0.5957(7) 1.000 0.015(3) C78 C Uiso 0.9940(10) -0.2535(3) 0.6740(7) 1.000 0.024(3) C79 C Uiso 0.9686(11) -0.2207(3) 0.6715(8) 1.000 0.027(3) C80 C Uiso 0.9176(11) -0.2057(3) 0.5992(8) 1.000 0.031(3) C81 C Uiso 1.0470(10) -0.2696(3) 0.7466(7) 1.000 0.025(3) C82 C Uiso 1.0630(10) -0.3011(3) 0.7431(7) 1.000 0.024(3) C83 C Uiso 1.0300(10) -0.3162(3) 0.6634(7) 1.000 0.023(3) Se1 Se Uani 0.28704(11) -0.05661(3) 0.93810(8) 1.000 0.0183(4) Se4 Se Uani 0.50920(10) -0.05564(3) 0.84513(8) 1.000 0.0180(5) Se7 Se Uani 0.51130(10) 0.02344(3) 0.85306(8) 1.000 0.0172(5) Se10 Se Uani 0.29020(10) 0.02222(3) 0.94729(8) 1.000 0.0164(5) C2 C Uiso 0.3498(9) -0.0957(3) 0.9095(7) 1.000 0.015(3) C3 C Uiso 0.4470(10) -0.0950(3) 0.8711(7) 1.000 0.020(3) C5 C Uiso 0.3970(10) -0.0334(3) 0.8932(7) 1.000 0.014(3) C6 C Uiso 0.4008(9) 0.0002(2) 0.8987(7) 1.000 0.011(3) C8 C Uiso 0.4498(9) 0.0619(2) 0.8830(6) 1.000 0.012(3) C9 C Uiso 0.3500(10) 0.0614(3) 0.9213(7) 1.000 0.018(3) C11 C Uiso 0.2940(10) 0.0901(3) 0.9479(7) 1.000 0.023(3) C12 C Uiso 0.5120(10) 0.0905(3) 0.8634(7) 1.000 0.017(3) C13 C Uiso 0.5100(10) -0.1228(3) 0.8429(7) 1.000 0.018(3) C14 C Uiso 0.2890(10) -0.1235(3) 0.9349(7) 1.000 0.017(3) Se15 Se Uani 0.32668(11) -0.07472(3) 0.64128(8) 1.000 0.0216(5) Se17 Se Uani 0.10490(11) -0.08013(3) 0.73288(8) 1.000 0.0207(5) Se23 Se Uani 0.31113(11) 0.00363(3) 0.65134(8) 1.000 0.0194(5) Se26 Se Uani 0.09450(10) -0.00209(3) 0.74916(8) 1.000 0.0169(4) C16 C Uiso 0.2098(9) -0.0549(2) 0.6886(7) 1.000 0.012(3) C18 C Uiso 0.1720(10) -0.1173(3) 0.6985(7) 1.000 0.023(3) C19 C Uiso 0.2700(10) -0.1150(3) 0.6625(7) 1.000 0.022(3) C20 C Uiso 0.3359(11) -0.1418(3) 0.6319(8) 1.000 0.032(3) C21 C Uiso 0.1149(11) -0.1471(3) 0.7170(8) 1.000 0.032(3) C22 C Uiso 0.2079(9) -0.0214(2) 0.6968(6) 1.000 0.009(3) C24 C Uiso 0.2430(10) 0.0409(3) 0.6855(7) 1.000 0.020(3) C25 C Uiso 0.1486(9) 0.0385(2) 0.7264(7) 1.000 0.012(3) C27 C Uiso 0.0839(9) 0.0645(3) 0.7591(7) 1.000 0.018(3) C28 C Uiso 0.3010(10) 0.0697(3) 0.6614(7) 1.000 0.019(3) Se29 Se Uani -0.12922(11) 0.01298(3) 0.87244(8) 1.000 0.0220(4) Se31 Se Uani -0.03996(11) -0.05183(3) 0.95955(8) 1.000 0.0236(5) C30 C Uiso -0.0340(10) -0.0080(3) 0.9665(7) 1.000 0.019(3) C32 C Uiso -0.1440(10) -0.0522(3) 0.8498(7) 1.000 0.017(3) C33 C Uiso -0.1800(10) -0.0247(3) 0.8145(7) 1.000 0.021(3) C34 C Uiso -0.2600(11) -0.0207(3) 0.7281(8) 1.000 0.025(3) C35 C Uiso -0.1760(10) -0.0846(3) 0.8159(7) 1.000 0.019(3) Se36 Se Uani 0.11934(11) -0.03601(3) 0.44506(8) 1.000 0.0189(5) Se39 Se Uani -0.09901(11) -0.04306(3) 0.54246(8) 1.000 0.0192(5) C37 C Uiso 0.0590(10) -0.0770(3) 0.4608(7) 1.000 0.016(3) C38 C Uiso -0.0340(10) -0.0800(3) 0.5017(7) 1.000 0.023(3) C40 C Uiso 0.0049(9) -0.0162(2) 0.4979(7) 1.000 0.013(3) C41 C Uiso -0.0920(10) -0.1100(3) 0.5204(7) 1.000 0.022(3) C42 C Uiso 0.1230(10) -0.1028(3) 0.4259(7) 1.000 0.021(3) Cl99 Cl Uani 0.5277(6) 0.47039(16) 0.0338(6) 1.000 0.157(4) C98 C Uani 0.569(3) 0.5108(9) 0.046(3) 0.500 0.090(18) H851 H Uiso 0.40400 -0.27660 0.13020 1.000 0.0308 H861 H Uiso 0.51560 -0.29710 0.25680 1.000 0.0395 H881 H Uiso 0.59690 -0.29130 0.42140 1.000 0.0409 H891 H Uiso 0.62630 -0.25700 0.54370 1.000 0.0343 H901 H Uiso 0.58650 -0.20200 0.52550 1.000 0.0305 H951 H Uiso 0.29320 -0.23070 0.05280 1.000 0.0205 H961 H Uiso 0.24170 -0.17630 0.05420 1.000 0.0226 H971 H Uiso 0.30840 -0.14600 0.18380 1.000 0.0220 H721 H Uiso 0.82080 -0.18510 0.43720 1.000 0.0348 H731 H Uiso 0.78320 -0.21680 0.30900 1.000 0.0280 H741 H Uiso 0.80980 -0.27220 0.31720 1.000 0.0185 H791 H Uiso 0.99200 -0.20850 0.72840 1.000 0.0344 H801 H Uiso 0.89870 -0.18220 0.59980 1.000 0.0330 H811 H Uiso 1.07490 -0.25750 0.80330 1.000 0.0325 H821 H Uiso 1.09780 -0.31330 0.79820 1.000 0.0303 H831 H Uiso 1.04420 -0.33930 0.66040 1.000 0.0314 H111 H Uiso 0.22130 0.08490 0.97250 1.000 0.0265 H112 H Uiso 0.35160 0.10100 0.99590 1.000 0.0265 H113 H Uiso 0.27290 0.10520 0.89910 1.000 0.0265 H121 H Uiso 0.47200 0.10970 0.88220 1.000 0.0208 H122 H Uiso 0.59690 0.09080 0.89300 1.000 0.0208 H123 H Uiso 0.51070 0.09250 0.79840 1.000 0.0208 H131 H Uiso 0.57940 -0.11640 0.81650 1.000 0.0222 H132 H Uiso 0.53800 -0.13720 0.89330 1.000 0.0222 H133 H Uiso 0.45430 -0.13530 0.79770 1.000 0.0222 H141 H Uiso 0.21760 -0.11750 0.96150 1.000 0.0219 H142 H Uiso 0.34200 -0.13670 0.97780 1.000 0.0219 H143 H Uiso 0.25830 -0.13690 0.88200 1.000 0.0219 H201 H Uiso 0.30130 -0.16210 0.64700 1.000 0.0371 H202 H Uiso 0.42230 -0.14150 0.66080 1.000 0.0371 H203 H Uiso 0.33250 -0.14080 0.56760 1.000 0.0371 H211 H Uiso 0.04120 -0.14270 0.74230 1.000 0.0421 H212 H Uiso 0.17040 -0.15960 0.76070 1.000 0.0421 H213 H Uiso 0.09190 -0.15970 0.66300 1.000 0.0421 H271 H Uiso 0.01820 0.05590 0.78690 1.000 0.0214 H272 H Uiso 0.13790 0.07700 0.80310 1.000 0.0214 H273 H Uiso 0.04870 0.07840 0.70970 1.000 0.0214 H281 H Uiso 0.36770 0.06560 0.63100 1.000 0.0226 H282 H Uiso 0.32980 0.08320 0.71450 1.000 0.0226 H283 H Uiso 0.24070 0.08340 0.62090 1.000 0.0226 H341 H Uiso -0.28210 -0.04210 0.70210 1.000 0.0269 H342 H Uiso -0.33470 -0.01000 0.73610 1.000 0.0269 H343 H Uiso -0.22090 -0.00870 0.68670 1.000 0.0269 H351 H Uiso -0.13690 -0.10100 0.85840 1.000 0.0183 H352 H Uiso -0.26540 -0.08840 0.80980 1.000 0.0183 H353 H Uiso -0.15330 -0.08850 0.75840 1.000 0.0183 H411 H Uiso -0.16110 -0.10570 0.55170 1.000 0.0272 H412 H Uiso -0.03460 -0.12360 0.55920 1.000 0.0272 H413 H Uiso -0.12300 -0.12140 0.46560 1.000 0.0272 H421 H Uiso 0.18880 -0.09500 0.39810 1.000 0.0279 H422 H Uiso 0.15360 -0.11820 0.47220 1.000 0.0279 H423 H Uiso 0.06500 -0.11440 0.37910 1.000 0.0279 H981 H Uiso 0.65580 0.51400 0.04390 0.500 0.1115 H982 H Uiso 0.56070 0.51840 0.10940 0.500 0.1115 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cr43 0.0149(11) 0.0186(12) 0.0180(11) 0.0030(9) 0.0028(9) 0.0010(10) S46 0.073(3) 0.019(2) 0.073(3) 0.0151(19) 0.043(2) 0.018(2) S49 0.0226(19) 0.0214(19) 0.052(2) 0.0027(16) 0.0162(17) 0.0004(16) S63 0.042(2) 0.047(3) 0.071(3) -0.025(2) 0.010(2) -0.005(2) S66 0.033(2) 0.066(3) 0.036(2) 0.0020(19) 0.0136(18) -0.018(2) Cr50 0.0122(11) 0.0146(12) 0.0217(12) -0.0006(9) 0.0025(9) -0.0008(9) S53 0.028(2) 0.029(2) 0.058(2) 0.0207(18) 0.0226(18) 0.0079(16) S56 0.042(2) 0.067(3) 0.025(2) -0.0005(19) -0.0032(18) -0.019(2) S59 0.026(2) 0.0206(19) 0.044(2) 0.0073(16) 0.0002(17) 0.0002(16) S60 0.0187(19) 0.031(2) 0.037(2) 0.0011(16) 0.0092(16) -0.0051(16) Se1 0.0184(7) 0.0167(8) 0.0212(8) -0.0024(6) 0.0074(6) -0.0042(6) Se4 0.0174(8) 0.0151(8) 0.0227(8) -0.0015(6) 0.0067(6) -0.0018(6) Se7 0.0167(8) 0.0138(8) 0.0219(8) -0.0022(6) 0.0060(6) -0.0028(6) Se10 0.0162(8) 0.0132(8) 0.0209(8) -0.0012(6) 0.0066(6) -0.0028(6) Se15 0.0257(8) 0.0178(8) 0.0218(8) -0.0023(6) 0.0056(6) 0.0052(6) Se17 0.0232(8) 0.0141(8) 0.0249(8) 0.0011(6) 0.0041(6) -0.0046(6) Se23 0.0211(8) 0.0160(8) 0.0225(8) -0.0010(6) 0.0076(6) -0.0014(6) Se26 0.0188(8) 0.0114(7) 0.0212(8) -0.0005(6) 0.0052(6) -0.0012(6) Se29 0.0225(8) 0.0143(7) 0.0308(8) -0.0032(6) 0.0095(6) -0.0011(6) Se31 0.0210(8) 0.0161(8) 0.0344(8) 0.0010(6) 0.0067(6) -0.0010(6) Se36 0.0192(8) 0.0165(8) 0.0218(8) -0.0012(6) 0.0057(6) 0.0017(6) Se39 0.0194(8) 0.0181(8) 0.0206(8) 0.0006(6) 0.0049(6) 0.0002(6) Cl99 0.125(6) 0.119(5) 0.255(9) -0.040(6) 0.113(6) -0.007(5) C98 0.04(2) 0.08(3) 0.15(4) 0.06(3) 0.02(2) 0.07(2) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; 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 Se1 C5 1.844(12) . . yes Se1 C2 1.913(13) . . yes Se4 C5 1.866(12) . . yes Se4 C3 1.909(13) . . yes Se7 C6 1.855(10) . . yes Se7 C8 1.889(9) . . yes Se10 C9 1.891(13) . . yes Se10 C6 1.852(10) . . yes Se15 C16 1.852(10) . . yes Se15 C19 1.900(13) . . yes Se17 C16 1.845(10) . . yes Se17 C18 1.893(13) . . yes Se23 C24 1.901(13) . . yes Se23 C22 1.835(10) . . yes Se26 C22 1.853(10) . . yes Se26 C25 1.907(9) . . yes Se29 C33 1.898(13) . . yes Se29 C30 1.901(12) . . yes Se31 C30 1.888(13) . . yes Se31 C32 1.913(11) . . yes Se36 C40 1.876(10) . . yes Se36 C37 1.926(13) . . yes Se39 C38 1.912(13) . . yes Se39 C40 1.881(10) . . yes Cr43 N44 1.974(9) . . yes Cr43 N65 2.008(9) . . yes Cr43 N91 2.083(9) . . yes Cr43 N47 1.999(10) . . yes Cr43 N98 2.058(8) . . yes Cr43 N68 2.010(10) . . yes Cr50 N57 2.015(9) . . yes Cr50 N84 2.074(9) . . yes Cr50 N75 2.078(9) . . yes Cr50 N54 1.986(10) . . yes Cr50 N62 1.993(10) . . yes Cr50 N51 1.989(10) . . yes S46 C45 1.621(13) . . yes S49 C48 1.622(12) . . yes S63 C64 1.612(13) . . yes S66 C67 1.623(12) . . yes S53 C52 1.616(12) . . yes S56 C55 1.631(13) . . yes S59 C58 1.617(13) . . yes S60 C61 1.627(12) . . yes Cl99 C98 1.72(4) . 3_665 yes Cl99 C98 1.80(4) . . yes N44 C45 1.165(15) . . yes N47 C48 1.154(15) . . yes N65 C64 1.164(15) . . yes N68 C67 1.136(15) . . yes N91 C92 1.341(15) . . yes N91 C90 1.340(14) . . yes N98 C93 1.359(12) . . yes N98 C97 1.333(14) . . yes N51 C52 1.151(15) . . yes N54 C55 1.134(16) . . yes N57 C58 1.157(16) . . yes N62 C61 1.154(15) . . yes N75 C74 1.338(14) . . yes N75 C76 1.380(14) . . yes N84 C83 1.338(15) . . yes N84 C77 1.360(15) . . yes C85 C86 1.338(17) . . no C85 C94 1.434(18) . . no C86 C87 1.407(17) . . no C87 C92 1.426(18) . . no C87 C88 1.419(17) . . no C88 C89 1.372(18) . . no C89 C90 1.392(18) . . no C92 C93 1.425(15) . . no C93 C94 1.397(15) . . no C94 C95 1.405(16) . . no C95 C96 1.387(18) . . no C96 C97 1.395(16) . . no C85 H851 1.0160 . . no C86 H861 1.0171 . . no C88 H881 1.0422 . . no C89 H891 1.0111 . . no C90 H901 1.0094 . . no C95 H951 1.0025 . . no C96 H961 1.0091 . . no C97 H971 1.0171 . . no C71 C76 1.414(18) . . no C71 C80 1.441(17) . . no C71 C72 1.400(17) . . no C72 C73 1.387(17) . . no C73 C74 1.402(18) . . no C76 C77 1.415(16) . . no C77 C78 1.416(16) . . no C78 C79 1.440(18) . . no C78 C81 1.378(16) . . no C79 C80 1.344(18) . . no C81 C82 1.369(18) . . no C82 C83 1.398(16) . . no C72 H721 1.0150 . . no C73 H731 1.0058 . . no C74 H741 1.0196 . . no C79 H791 1.0273 . . no C80 H801 1.0340 . . no C81 H811 1.0297 . . no C82 H821 1.0282 . . no C83 H831 1.0091 . . no C2 C14 1.474(17) . . no C2 C3 1.359(16) . . no C3 C13 1.503(18) . . no C5 C6 1.448(16) . . no C8 C12 1.481(15) . . no C8 C9 1.384(15) . . no C9 C11 1.485(18) . . no C11 H111 1.0048 . . no C11 H112 1.0240 . . no C11 H113 0.9990 . . no C12 H123 1.0172 . . no C12 H121 1.0134 . . no C12 H122 1.0054 . . no C13 H133 1.0203 . . no C13 H132 1.0097 . . no C13 H131 0.9992 . . no C14 H143 1.0192 . . no C14 H142 1.0006 . . no C14 H141 1.0165 . . no C16 C22 1.447(12) . . no C18 C21 1.491(18) . . no C18 C19 1.349(16) . . no C19 C20 1.503(18) . . no C24 C28 1.486(18) . . no C24 C25 1.357(16) . . no C25 C27 1.483(15) . . no C20 H203 1.0000 . . no C20 H202 1.0178 . . no C20 H201 1.0044 . . no C21 H211 1.0139 . . no C21 H212 1.0056 . . no C21 H213 0.9991 . . no C27 H273 1.0043 . . no C27 H271 1.0057 . . no C27 H272 0.9995 . . no C28 H283 1.0374 . . no C28 H281 0.9863 . . no C28 H282 1.0198 . . no C30 C30 1.377(16) . 3_557 no C32 C33 1.340(18) . . no C32 C35 1.513(18) . . no C33 C34 1.506(17) . . no C34 H343 0.9944 . . no C34 H342 1.0017 . . no C34 H341 1.0201 . . no C35 H352 1.0293 . . no C35 H351 1.0183 . . no C35 H353 0.9930 . . no C37 C38 1.345(16) . . no C37 C42 1.487(17) . . no C38 C41 1.504(18) . . no C40 C40 1.400(12) . 3_556 no C41 H412 1.0032 . . no C41 H413 0.9974 . . no C41 H411 1.0204 . . no C42 H423 1.0292 . . no C42 H421 0.9945 . . no C42 H422 0.9987 . . no C98 H981 1.0142 . . no C98 H982 1.0635 . . no 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 Se1 C5 94.3(5) . . . yes C3 Se4 C5 93.3(5) . . . yes C6 Se7 C8 93.7(4) . . . yes C6 Se10 C9 93.8(5) . . . yes C16 Se15 C19 93.1(5) . . . yes C16 Se17 C18 93.7(5) . . . yes C22 Se23 C24 93.4(5) . . . yes C22 Se26 C25 92.9(4) . . . yes C30 Se29 C33 93.0(5) . . . yes C30 Se31 C32 94.1(5) . . . yes C37 Se36 C40 93.6(4) . . . yes C38 Se39 C40 94.4(5) . . . yes N47 Cr43 N98 87.8(4) . . . yes N44 Cr43 N47 93.1(4) . . . yes N47 Cr43 N91 89.3(4) . . . yes N44 Cr43 N98 93.5(4) . . . yes N47 Cr43 N65 89.7(4) . . . yes N44 Cr43 N65 91.1(4) . . . yes N65 Cr43 N98 174.9(4) . . . yes N68 Cr43 N91 84.7(4) . . . yes N68 Cr43 N98 89.0(4) . . . yes N91 Cr43 N98 79.6(4) . . . yes N44 Cr43 N91 172.6(4) . . . yes N44 Cr43 N68 92.6(4) . . . yes N65 Cr43 N68 93.0(4) . . . yes N65 Cr43 N91 96.0(4) . . . yes N47 Cr43 N68 173.7(4) . . . yes N54 Cr50 N84 170.3(4) . . . yes N57 Cr50 N62 90.4(4) . . . yes N75 Cr50 N84 79.6(3) . . . yes N57 Cr50 N84 92.0(4) . . . yes N62 Cr50 N75 85.0(4) . . . yes N62 Cr50 N84 92.0(4) . . . yes N54 Cr50 N75 91.5(3) . . . yes N51 Cr50 N54 91.0(4) . . . yes N51 Cr50 N57 93.1(4) . . . yes N57 Cr50 N75 170.3(4) . . . yes N54 Cr50 N62 90.9(4) . . . yes N51 Cr50 N62 175.7(4) . . . yes N51 Cr50 N84 85.4(4) . . . yes N54 Cr50 N57 97.1(4) . . . yes N51 Cr50 N75 91.0(4) . . . yes C98 Cl99 C98 75.5(19) . . 3_665 yes Cr43 N44 C45 172.8(9) . . . yes Cr43 N47 C48 173.5(9) . . . yes Cr43 N65 C64 147.4(9) . . . yes Cr43 N68 C67 163.4(9) . . . yes C90 N91 C92 119.6(10) . . . yes Cr43 N91 C92 112.7(8) . . . yes Cr43 N91 C90 127.7(8) . . . yes Cr43 N98 C97 128.8(8) . . . yes Cr43 N98 C93 113.6(7) . . . yes C93 N98 C97 117.6(9) . . . yes Cr50 N51 C52 170.6(9) . . . yes Cr50 N54 C55 164.1(10) . . . yes Cr50 N57 C58 152.2(9) . . . yes Cr50 N62 C61 174.1(9) . . . yes C74 N75 C76 117.9(10) . . . yes Cr50 N75 C74 128.9(7) . . . yes Cr50 N75 C76 113.0(7) . . . yes C77 N84 C83 116.9(10) . . . yes Cr50 N84 C83 129.6(8) . . . yes Cr50 N84 C77 113.5(7) . . . yes S46 C45 N44 178.0(10) . . . yes S49 C48 N47 178.4(11) . . . yes S63 C64 N65 177.5(11) . . . yes S66 C67 N68 178.4(12) . . . yes C86 C85 C94 121.0(11) . . . no C85 C86 C87 121.4(12) . . . no C86 C87 C88 125.3(12) . . . no C86 C87 C92 119.5(10) . . . no C88 C87 C92 115.2(10) . . . no C87 C88 C89 120.0(12) . . . no C88 C89 C90 120.8(11) . . . no N91 C90 C89 120.7(11) . . . yes N91 C92 C87 123.6(10) . . . yes C87 C92 C93 118.6(10) . . . no N91 C92 C93 117.6(11) . . . yes N98 C93 C92 116.3(9) . . . yes C92 C93 C94 120.1(9) . . . no N98 C93 C94 123.6(10) . . . yes C93 C94 C95 117.5(11) . . . no C85 C94 C93 119.1(10) . . . no C85 C94 C95 123.3(11) . . . no C94 C95 C96 119.0(11) . . . no C95 C96 C97 119.3(11) . . . no N98 C97 C96 123.0(11) . . . yes C86 C85 H851 119.25 . . . no C94 C85 H851 119.76 . . . no C85 C86 H861 119.51 . . . no C87 C86 H861 119.07 . . . no C87 C88 H881 119.87 . . . no C89 C88 H881 120.13 . . . no C88 C89 H891 119.20 . . . no C90 C89 H891 120.01 . . . no N91 C90 H901 118.41 . . . no C89 C90 H901 120.89 . . . no C94 C95 H951 119.10 . . . no C96 C95 H951 121.92 . . . no C95 C96 H961 119.48 . . . no C97 C96 H961 121.24 . . . no N98 C97 H971 117.49 . . . no C96 C97 H971 119.47 . . . no S53 C52 N51 178.6(11) . . . yes S56 C55 N54 178.2(11) . . . yes S59 C58 N57 178.2(12) . . . yes S60 C61 N62 179.0(9) . . . yes C72 C71 C76 118.8(11) . . . no C72 C71 C80 122.5(12) . . . no C76 C71 C80 118.6(10) . . . no C71 C72 C73 117.8(12) . . . no C72 C73 C74 121.0(11) . . . no N75 C74 C73 122.1(10) . . . yes C71 C76 C77 121.2(10) . . . no N75 C76 C77 116.5(11) . . . yes N75 C76 C71 122.2(10) . . . yes N84 C77 C76 117.4(10) . . . yes C76 C77 C78 119.6(11) . . . no N84 C77 C78 123.0(10) . . . yes C77 C78 C79 117.6(10) . . . no C77 C78 C81 117.4(12) . . . no C79 C78 C81 125.0(11) . . . no C78 C79 C80 123.4(11) . . . no C71 C80 C79 119.6(12) . . . no C78 C81 C82 120.5(11) . . . no C81 C82 C83 118.5(11) . . . no N84 C83 C82 123.6(11) . . . yes C71 C72 H721 121.60 . . . no C73 C72 H721 120.57 . . . no C72 C73 H731 119.50 . . . no C74 C73 H731 119.50 . . . no C73 C74 H741 119.67 . . . no N75 C74 H741 118.25 . . . no C78 C79 H791 117.10 . . . no C80 C79 H791 119.55 . . . no C79 C80 H801 121.54 . . . no C71 C80 H801 118.82 . . . no C78 C81 H811 118.82 . . . no C82 C81 H811 120.68 . . . no C81 C82 H821 120.44 . . . no C83 C82 H821 121.02 . . . no N84 C83 H831 117.89 . . . no C82 C83 H831 118.54 . . . no Se1 C2 C3 117.2(9) . . . yes Se1 C2 C14 115.7(8) . . . yes C3 C2 C14 127.1(12) . . . no Se4 C3 C2 118.8(10) . . . yes C2 C3 C13 126.0(12) . . . no Se4 C3 C13 115.1(8) . . . yes Se1 C5 C6 122.2(8) . . . yes Se1 C5 Se4 116.4(7) . . . yes Se4 C5 C6 121.3(8) . . . yes Se7 C6 C5 122.0(8) . . . yes Se10 C6 C5 121.3(8) . . . yes Se7 C6 Se10 116.6(5) . . . yes C9 C8 C12 124.7(9) . . . no Se7 C8 C9 117.9(8) . . . yes Se7 C8 C12 117.4(8) . . . yes C8 C9 C11 122.8(11) . . . no Se10 C9 C11 119.2(8) . . . yes Se10 C9 C8 117.8(9) . . . yes C9 C11 H113 112.70 . . . no H111 C11 H112 107.28 . . . no H111 C11 H113 109.22 . . . no H112 C11 H113 107.59 . . . no C9 C11 H111 110.67 . . . no C9 C11 H112 109.19 . . . no H121 C12 H122 108.06 . . . no C8 C12 H121 110.87 . . . no C8 C12 H123 110.68 . . . no H121 C12 H123 107.00 . . . no H122 C12 H123 107.62 . . . no C8 C12 H122 112.40 . . . no C3 C13 H133 110.20 . . . no H132 C13 H133 107.09 . . . no C3 C13 H131 111.28 . . . no C3 C13 H132 111.31 . . . no H131 C13 H132 108.78 . . . no H131 C13 H133 108.04 . . . no H141 C14 H142 108.14 . . . no C2 C14 H143 110.71 . . . no C2 C14 H141 111.08 . . . no H142 C14 H143 107.92 . . . no H141 C14 H143 106.55 . . . no C2 C14 H142 112.22 . . . no Se15 C16 Se17 116.6(5) . . . yes Se15 C16 C22 121.1(7) . . . yes Se17 C16 C22 122.1(8) . . . yes Se17 C18 C19 117.9(10) . . . yes C19 C18 C21 124.9(12) . . . no Se17 C18 C21 117.1(8) . . . yes C18 C19 C20 125.6(12) . . . no Se15 C19 C20 115.8(8) . . . yes Se15 C19 C18 118.5(10) . . . yes Se23 C22 Se26 117.5(5) . . . yes Se26 C22 C16 120.5(7) . . . yes Se23 C22 C16 121.9(7) . . . yes C25 C24 C28 127.9(11) . . . no Se23 C24 C25 118.1(9) . . . yes Se23 C24 C28 114.0(8) . . . yes Se26 C25 C27 115.2(8) . . . yes C24 C25 C27 126.6(10) . . . no Se26 C25 C24 118.1(8) . . . yes H201 C20 H203 109.02 . . . no H202 C20 H203 108.04 . . . no C19 C20 H201 110.43 . . . no C19 C20 H203 110.70 . . . no H201 C20 H202 107.64 . . . no C19 C20 H202 110.91 . . . no C18 C21 H211 109.99 . . . no C18 C21 H213 111.28 . . . no H211 C21 H213 108.32 . . . no H212 C21 H213 109.11 . . . no H211 C21 H212 108.06 . . . no C18 C21 H212 110.00 . . . no C25 C27 H273 110.07 . . . no C25 C27 H271 109.39 . . . no C25 C27 H272 110.71 . . . no H272 C27 H273 109.15 . . . no H271 C27 H272 108.92 . . . no H271 C27 H273 108.56 . . . no C24 C28 H282 111.38 . . . no C24 C28 H283 110.23 . . . no H281 C28 H283 107.53 . . . no H282 C28 H283 105.15 . . . no H281 C28 H282 108.92 . . . no C24 C28 H281 113.24 . . . no Se31 C30 C30 123.5(9) . . 3_557 yes Se29 C30 C30 121.7(10) . . 3_557 yes Se29 C30 Se31 114.8(6) . . . yes C33 C32 C35 129.0(10) . . . no Se31 C32 C33 117.5(9) . . . yes Se31 C32 C35 113.4(8) . . . yes C32 C33 C34 124.5(11) . . . no Se29 C33 C34 114.8(9) . . . yes Se29 C33 C32 120.6(9) . . . yes C33 C34 H341 108.98 . . . no C33 C34 H342 110.13 . . . no C33 C34 H343 111.58 . . . no H341 C34 H342 107.72 . . . no H341 C34 H343 108.57 . . . no H342 C34 H343 109.76 . . . no C32 C35 H353 112.72 . . . no C32 C35 H352 110.91 . . . no H352 C35 H353 107.79 . . . no H351 C35 H352 105.74 . . . no H351 C35 H353 108.52 . . . no C32 C35 H351 110.87 . . . no Se36 C37 C42 115.1(8) . . . yes C38 C37 C42 126.1(12) . . . no Se36 C37 C38 118.9(10) . . . yes Se39 C38 C41 115.8(8) . . . yes C37 C38 C41 126.2(11) . . . no Se39 C38 C37 117.9(10) . . . yes Se36 C40 C40 122.7(8) . . 3_556 yes Se39 C40 C40 122.1(8) . . 3_556 yes Se36 C40 Se39 115.1(4) . . . yes C38 C41 H411 110.29 . . . no C38 C41 H412 110.48 . . . no H411 C41 H412 107.55 . . . no H411 C41 H413 108.00 . . . no C38 C41 H413 111.03 . . . no H412 C41 H413 109.39 . . . no C37 C42 H422 111.31 . . . no C37 C42 H423 108.74 . . . no C37 C42 H421 111.84 . . . no H421 C42 H423 107.55 . . . no H422 C42 H423 107.27 . . . no H421 C42 H422 109.95 . . . no Cl99 C98 Cl99 105(2) . . 3_665 yes Cl99 C98 H981 111.73 . . . no Cl99 C98 H982 109.27 . . . no H981 C98 H982 103.72 . . . no Cl99 C98 H981 115.37 3_665 . . no Cl99 C98 H982 112.28 3_665 . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 Se1 C2 C3 1.4(9) . . . . no C5 Se1 C2 C14 179.2(8) . . . . no C2 Se1 C5 Se4 -0.1(7) . . . . no C2 Se1 C5 C6 -177.0(9) . . . . no C3 Se4 C5 Se1 -0.7(7) . . . . no C3 Se4 C5 C6 176.2(9) . . . . no C5 Se4 C3 C13 179.5(8) . . . . no C5 Se4 C3 C2 1.8(10) . . . . no C8 Se7 C6 C5 177.6(9) . . . . no C6 Se7 C8 C9 -2.7(9) . . . . no C8 Se7 C6 Se10 0.5(6) . . . . no C6 Se7 C8 C12 177.5(8) . . . . no C9 Se10 C6 C5 -176.0(9) . . . . no C6 Se10 C9 C8 -3.1(9) . . . . no C9 Se10 C6 Se7 1.1(7) . . . . no C6 Se10 C9 C11 -179.0(9) . . . . no C16 Se15 C19 C18 1.8(10) . . . . no C16 Se15 C19 C20 178.2(9) . . . . no C19 Se15 C16 C22 176.3(9) . . . . no C19 Se15 C16 Se17 1.4(7) . . . . no C18 Se17 C16 C22 -178.0(9) . . . . no C16 Se17 C18 C21 -178.0(9) . . . . no C18 Se17 C16 Se15 -3.2(7) . . . . no C16 Se17 C18 C19 4.6(10) . . . . no C22 Se23 C24 C25 -1.3(9) . . . . no C24 Se23 C22 Se26 0.5(7) . . . . no C22 Se23 C24 C28 179.8(8) . . . . no C24 Se23 C22 C16 177.3(9) . . . . no C25 Se26 C22 C16 -176.7(8) . . . . no C25 Se26 C22 Se23 0.1(9) . . . . no C22 Se26 C25 C24 -1.1(9) . . . . no C22 Se26 C25 C27 -178.9(8) . . . . no C33 Se29 C30 Se31 -2.0(7) . . . . no C30 Se29 C33 C34 -177.9(9) . . . . no C33 Se29 C30 C30 177.5(10) . . . 3_557 no C30 Se29 C33 C32 1.4(10) . . . . no C30 Se31 C32 C35 -179.9(8) . . . . no C32 Se31 C30 Se29 1.9(7) . . . . no C30 Se31 C32 C33 -1.0(10) . . . . no C32 Se31 C30 C30 -177.6(10) . . . 3_557 no C37 Se36 C40 Se39 3.0(6) . . . . no C37 Se36 C40 C40 -175.4(9) . . . 3_556 no C40 Se36 C37 C38 -1.5(10) . . . . no C40 Se36 C37 C42 179.0(8) . . . . no C38 Se39 C40 Se36 -3.2(6) . . . . no C38 Se39 C40 C40 175.2(9) . . . 3_556 no C40 Se39 C38 C41 -178.7(8) . . . . no C40 Se39 C38 C37 2.3(10) . . . . no N98 Cr43 N91 C90 -173.1(10) . . . . no N68 Cr43 N65 C64 -104.0(17) . . . . no N98 Cr43 N91 C92 4.4(8) . . . . no N44 Cr43 N98 C93 179.2(7) . . . . no N68 Cr43 N98 C93 -88.2(7) . . . . no N44 Cr43 N65 C64 -11.3(17) . . . . no N47 Cr43 N65 C64 81.8(17) . . . . no N47 Cr43 N98 C97 -92.6(9) . . . . no N68 Cr43 N91 C92 94.4(8) . . . . no N91 Cr43 N65 C64 171.0(17) . . . . no N47 Cr43 N91 C90 99.0(10) . . . . no N47 Cr43 N91 C92 -83.5(8) . . . . no N44 Cr43 N98 C97 0.4(9) . . . . no N47 Cr43 N98 C93 86.3(7) . . . . no N68 Cr43 N91 C90 -83.1(10) . . . . no N91 Cr43 N98 C93 -3.4(7) . . . . no N91 Cr43 N98 C97 177.8(10) . . . . no N65 Cr43 N91 C92 -173.1(8) . . . . no N68 Cr43 N98 C97 92.9(9) . . . . no N65 Cr43 N91 C90 9.4(10) . . . . no N54 Cr50 N75 C76 176.4(8) . . . . no N62 Cr50 N75 C74 83.2(10) . . . . no N54 Cr50 N75 C74 -7.6(10) . . . . no N75 Cr50 N84 C77 0.1(7) . . . . no N84 Cr50 N57 C58 -16(2) . . . . no N84 Cr50 N75 C76 0.2(8) . . . . no N51 Cr50 N84 C77 -91.8(8) . . . . no N75 Cr50 N84 C83 177.2(10) . . . . no N51 Cr50 N75 C76 85.4(8) . . . . no N51 Cr50 N75 C74 -98.6(10) . . . . no N62 Cr50 N84 C83 -98.2(10) . . . . no N84 Cr50 N75 C74 176.2(10) . . . . no N51 Cr50 N57 C58 -101(2) . . . . no N57 Cr50 N84 C77 175.2(8) . . . . no N51 Cr50 N84 C83 85.3(10) . . . . no N62 Cr50 N57 C58 76(2) . . . . no N54 Cr50 N57 C58 167(2) . . . . no N62 Cr50 N75 C76 -92.8(8) . . . . no N57 Cr50 N84 C83 -7.7(10) . . . . no N62 Cr50 N84 C77 84.7(8) . . . . no C98 Cl99 C98 Cl99 0.0(19) . . 3_665 3_665 no C98 Cl99 C98 Cl99 0(2) 3_665 . . 3_665 no C92 N91 C90 C89 -0.7(17) . . . . no Cr43 N91 C92 C93 -4.8(13) . . . . no Cr43 N91 C92 C87 -179.9(9) . . . . no C90 N91 C92 C93 172.9(10) . . . . no Cr43 N91 C90 C89 176.6(8) . . . . no C90 N91 C92 C87 -2.2(17) . . . . no C97 N98 C93 C92 -179.1(10) . . . . no Cr43 N98 C97 C96 179.3(8) . . . . no C93 N98 C97 C96 0.5(16) . . . . no Cr43 N98 C93 C94 -177.4(9) . . . . no Cr43 N98 C93 C92 1.9(12) . . . . no C97 N98 C93 C94 1.6(15) . . . . no Cr50 N75 C76 C77 -0.5(12) . . . . no Cr50 N75 C74 C73 -176.1(8) . . . . no Cr50 N75 C76 C71 -179.7(8) . . . . no C74 N75 C76 C71 3.8(16) . . . . no C74 N75 C76 C77 -177.0(10) . . . . no C76 N75 C74 C73 -0.2(16) . . . . no Cr50 N84 C83 C82 -178.5(9) . . . . no Cr50 N84 C77 C78 178.7(9) . . . . no C77 N84 C83 C82 -1.4(17) . . . . no Cr50 N84 C77 C76 -0.4(12) . . . . no C83 N84 C77 C76 -177.9(10) . . . . no C83 N84 C77 C78 1.2(16) . . . . no C94 C85 C86 C87 0.9(19) . . . . no C86 C85 C94 C95 -176.9(12) . . . . no C86 C85 C94 C93 2.7(18) . . . . no C85 C86 C87 C88 173.9(13) . . . . no C85 C86 C87 C92 -5.6(18) . . . . no C88 C87 C92 N91 2.2(17) . . . . no C86 C87 C88 C89 -179.0(12) . . . . no C86 C87 C92 N91 -178.2(11) . . . . no C88 C87 C92 C93 -172.8(11) . . . . no C92 C87 C88 C89 0.5(18) . . . . no C86 C87 C92 C93 6.8(17) . . . . no C87 C88 C89 C90 -3.2(19) . . . . no C88 C89 C90 N91 3.5(18) . . . . no N91 C92 C93 N98 2.0(15) . . . . no C87 C92 C93 C94 -3.3(16) . . . . no N91 C92 C93 C94 -178.6(10) . . . . no C87 C92 C93 N98 177.4(10) . . . . no N98 C93 C94 C85 177.9(10) . . . . no C92 C93 C94 C85 -1.3(16) . . . . no C92 C93 C94 C95 178.3(11) . . . . no N98 C93 C94 C95 -2.5(17) . . . . no C85 C94 C95 C96 -179.2(11) . . . . no C93 C94 C95 C96 1.2(17) . . . . no C94 C95 C96 C97 0.6(17) . . . . no C95 C96 C97 N98 -1.6(18) . . . . no C72 C71 C76 N75 -4.9(17) . . . . no C72 C71 C76 C77 175.9(11) . . . . no C80 C71 C76 N75 178.5(11) . . . . no C80 C71 C76 C77 -0.7(17) . . . . no C80 C71 C72 C73 178.8(12) . . . . no C76 C71 C80 C79 0.4(17) . . . . no C76 C71 C72 C73 2.3(17) . . . . no C72 C71 C80 C79 -176.1(12) . . . . no C71 C72 C73 C74 1.1(18) . . . . no C72 C73 C74 N75 -2.2(17) . . . . no C71 C76 C77 N84 179.8(11) . . . . no C71 C76 C77 C78 0.7(16) . . . . no N75 C76 C77 N84 0.6(15) . . . . no N75 C76 C77 C78 -178.5(10) . . . . no C76 C77 C78 C79 -0.4(16) . . . . no N84 C77 C78 C81 1.2(17) . . . . no N84 C77 C78 C79 -179.5(11) . . . . no C76 C77 C78 C81 -179.7(10) . . . . no C79 C78 C81 C82 177.3(12) . . . . no C77 C78 C79 C80 0.1(19) . . . . no C77 C78 C81 C82 -3.4(17) . . . . no C81 C78 C79 C80 179.4(13) . . . . no C78 C79 C80 C71 0(2) . . . . no C78 C81 C82 C83 3.3(18) . . . . no C81 C82 C83 N84 -0.8(18) . . . . no Se1 C2 C3 C13 -179.6(8) . . . . no C14 C2 C3 Se4 -179.8(9) . . . . no C14 C2 C3 C13 2.8(19) . . . . no Se1 C2 C3 Se4 -2.2(12) . . . . no Se1 C5 C6 Se7 -179.8(6) . . . . no Se4 C5 C6 Se7 3.6(13) . . . . no Se4 C5 C6 Se10 -179.5(6) . . . . no Se1 C5 C6 Se10 -2.8(13) . . . . no Se7 C8 C9 C11 179.8(7) . . . . no Se7 C8 C9 Se10 4.1(11) . . . . no C12 C8 C9 C11 -0.4(16) . . . . no C12 C8 C9 Se10 -176.1(8) . . . . no Se15 C16 C22 Se26 -177.0(5) . . . . no Se17 C16 C22 Se26 -2.4(12) . . . . no Se15 C16 C22 Se23 6.3(12) . . . . no Se17 C16 C22 Se23 -179.1(5) . . . . no C21 C18 C19 Se15 178.3(9) . . . . no Se17 C18 C19 Se15 -4.5(12) . . . . no C21 C18 C19 C20 2.4(18) . . . . no Se17 C18 C19 C20 179.6(9) . . . . no C28 C24 C25 Se26 -179.7(9) . . . . no C28 C24 C25 C27 -2.2(19) . . . . no Se23 C24 C25 C27 179.2(9) . . . . no Se23 C24 C25 Se26 1.7(12) . . . . no Se29 C30 C30 Se29 180.00(2) . . 3_557 3_557 no Se29 C30 C30 Se31 0.5(14) . . 3_557 3_557 no Se31 C30 C30 Se29 -0.5(14) . . 3_557 3_557 no Se31 C30 C30 Se31 -180.0(6) . . 3_557 3_557 no Se31 C32 C33 C34 178.9(9) . . . . no Se31 C32 C33 Se29 -0.3(13) . . . . no C35 C32 C33 C34 -2(2) . . . . no C35 C32 C33 Se29 178.3(9) . . . . no Se36 C37 C38 Se39 -0.6(12) . . . . no C42 C37 C38 C41 0.0(19) . . . . no Se36 C37 C38 C41 -179.4(9) . . . . no C42 C37 C38 Se39 178.9(9) . . . . no Se36 C40 C40 Se36 180(3) . . 3_556 3_556 no Se39 C40 C40 Se36 1.7(13) . . 3_556 3_556 no Se39 C40 C40 Se39 180(8) . . 3_556 3_556 no Se36 C40 C40 Se39 -1.7(13) . . 3_556 3_556 no 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 Se1 C8 3.754(10) . . no Se1 Se17 3.656(2) . . no Se1 Se31 3.840(3) . . no Se1 Se10 3.393(2) . . no Se1 Se7 3.929(3) . . no Se4 C9 3.736(11) . . no Se4 Se7 3.403(2) . . no Se4 Se15 3.592(2) . . no Se4 C34 3.788(13) . 1_655 no Se4 Se10 3.913(3) . . no Se7 S46 3.640(5) . . no Se7 Se4 3.403(2) . . no Se7 Se1 3.929(3) . . no Se7 C24 3.760(12) . . no Se7 Se23 3.666(2) . . no Se10 Se4 3.913(3) . . no Se10 C30 3.502(12) . 3_557 no Se10 Se29 3.935(3) . 3_557 no Se10 Se26 3.650(2) . . no Se10 C25 3.620(11) . . no Se10 Se1 3.393(2) . . no Se10 Se31 3.673(2) . 3_557 no Se15 C37 3.798(11) . . no Se15 Se36 3.914(3) . . no Se15 Se4 3.592(2) . . no Se15 S63 3.547(4) . . no Se15 C3 3.722(11) . . no Se15 Se23 3.379(2) . . no Se17 Se26 3.369(2) . . no Se17 Se1 3.656(2) . . no Se17 C38 3.688(11) . . no Se17 Se39 3.804(3) . . no Se17 C2 3.647(11) . . no Se17 C35 3.691(12) . . no Se23 C98 3.69(4) . 4_555 no Se23 Se36 3.961(3) . . no Se23 Se15 3.379(2) . . no Se23 Cl99 3.525(8) . 4_555 no Se23 Se39 3.928(3) . 3_556 no Se23 C98 3.60(4) . 2_645 no Se23 Se7 3.666(2) . . no Se26 Se17 3.369(2) . . no Se26 Se10 3.650(2) . . no Se26 Se39 3.999(3) . . no Se26 Se29 3.534(2) . . no Se26 Se36 3.918(3) . 3_556 no Se26 C33 3.617(12) . . no Se29 Se10 3.935(3) . . no Se29 S59 3.713(4) . . no Se29 Se26 3.534(2) . . no Se29 S46 3.595(5) . . no Se29 Se31 3.420(2) . 3_557 no Se31 C58 3.394(13) . . no Se31 S59 3.539(4) . . no Se31 Se1 3.840(3) . . no Se31 Se10 3.673(2) . . no Se31 Se29 3.420(2) . 3_557 no Se36 S46 3.655(5) . . no Se36 Se39 3.416(2) . 3_556 no Se36 Se23 3.961(3) . . no Se36 Se26 3.918(3) . . no Se36 Se15 3.914(3) . . no Se36 C25 3.717(11) . . no Se39 Se36 3.416(2) . 3_556 no Se39 Se17 3.804(3) . . no Se39 Se26 3.999(3) . . no Se39 Se23 3.928(3) . . no Se39 C28 3.780(11) . . no Se39 C24 3.660(11) . . no Se1 H122 3.1124 . . no Se4 H352 3.0844 . 1_655 no Se7 H342 3.1110 . 1_655 no Se17 H353 3.0864 . . no Se23 H982 3.1980 . 4_555 no Se23 H981 3.1722 . 2_645 no Se29 H271 2.9767 . . no Se31 H111 2.8767 . . no Se36 H343 3.1847 . 3_556 no Se39 H981 3.0890 . . no Se39 H343 3.2148 . . no Se39 H283 3.2767 . . no Cl99 S63 3.368(9) . . no Cl99 Se23 3.525(8) . . no Cl99 S46 3.272(10) . . no Cl99 H281 3.0111 . . no S46 Se29 3.595(5) . 3_556 no S46 Cl99 3.272(10) . 2_645 no S46 C12 3.696(12) . 3_656 no S46 Se36 3.655(5) . . no S46 C34 3.467(13) . 3_556 no S46 S59 3.558(6) . 4_444 no S46 Se7 3.640(5) . 3_656 no S49 C83 3.426(12) . 4_544 no S49 C82 3.553(13) . 4_544 no S53 C96 3.353(12) . 4_545 no S53 C97 3.430(12) . 4_545 no S53 C88 3.615(13) . . no S53 C95 3.551(13) . 4_545 no S53 C48 3.688(12) . 4_545 no S56 N65 3.547(10) . 4_544 no S56 S63 3.645(6) . 4_544 no S56 C64 3.346(12) . 4_544 no S56 C80 3.603(13) . 4_544 no S59 S46 3.558(6) . 4_645 no S59 Se29 3.713(4) . 2_646 no S59 Se31 3.539(4) . 4_644 no S59 C45 3.692(12) . 4_645 no S60 C87 3.248(12) . 1_655 no S60 C86 3.257(13) . 1_655 no S60 C88 3.548(14) . 1_655 no S63 S56 3.645(6) . 4_545 no S63 Se15 3.547(4) . . no S63 C98 3.44(4) . 4_555 no S63 Cl99 3.368(9) . 2_645 no S66 C76 3.668(12) . 1_455 no S66 C80 3.417(13) . 1_455 no S66 C72 3.569(13) . 1_455 no S66 C71 3.282(12) . 1_455 no S46 H421 2.8230 . . no S46 H123 3.0578 . 3_656 no S46 H342 3.0053 . 3_556 no S46 H343 3.1125 . 3_556 no S49 H731 3.0893 . . no S49 H721 3.1131 . . no S53 H121 2.7756 . 2_646 no S53 H142 3.0960 . 4_544 no S53 H881 2.9502 . . no S53 H132 3.1299 . 4_544 no S56 H901 3.1516 . 4_544 no S56 H801 3.0146 . 4_544 no S56 H861 3.0450 . . no S59 H831 2.9555 . . no S59 H271 3.1097 . 2_646 no S59 H141 2.8836 . 4_644 no S59 H971 2.9036 . 4_645 no S59 H122 3.1532 . 2_746 no S60 H951 3.1196 . 4_645 no S60 H811 2.9833 . 4_544 no S60 H212 2.8250 . . no S63 H982 3.1260 . 4_555 no S63 H411 2.8910 . 1_655 no S63 H341 2.8844 . 1_655 no S66 H821 3.0805 . 4_444 no N62 C96 3.417(15) . 4_645 no N65 S56 3.547(10) . 4_545 no N44 H971 2.6053 . . no N44 H123 2.6727 . 3_656 no N51 H881 2.7387 . . no N54 H351 2.9448 . 4_644 no N54 H741 2.5849 . . no N57 H351 2.9347 . 4_644 no N57 H831 2.6221 . . no N57 H141 2.9383 . 4_644 no N62 H961 2.5982 . 4_645 no N65 H901 2.7193 . . no N65 H203 2.9288 . . no N68 H203 2.7082 . . no N68 H821 2.9143 . 4_444 no C2 Se17 3.647(11) . . no C3 Se15 3.722(11) . . no C5 C22 3.478(15) . . no C6 C6 3.567(15) . . no C8 Se1 3.754(10) . . no C9 Se4 3.736(11) . . no C11 C52 3.513(18) . . no C12 C45 3.370(16) . . no C12 S46 3.696(12) . . no C14 C58 3.536(17) . . no C20 C64 3.527(17) . . no C20 C67 3.433(17) . . no C21 C79 3.597(18) . 1_455 no C22 C5 3.478(15) . . no C22 C40 3.556(14) . . no C24 Se39 3.660(11) . 3_556 no C24 Se7 3.760(12) . . no C25 Se10 3.620(11) . . no C25 Se36 3.717(11) . 3_556 no C27 C37 3.583(15) . 3_556 no C28 C48 3.546(18) . . no C28 Se39 3.780(11) . 3_556 no C30 Se10 3.502(12) . . no C33 Se26 3.617(12) . . no C34 S46 3.467(13) . . no C34 Se4 3.788(13) . . no C34 C98 3.19(5) . . no C35 Se17 3.691(12) . . no C35 C55 3.574(18) . . no C37 Se15 3.798(11) . . no C37 C27 3.583(15) . . no C38 Se17 3.688(11) . . no C40 C22 3.556(14) . . no C42 C45 3.509(16) . . no C45 C12 3.370(16) . 3_656 no C45 S59 3.692(12) . 4_444 no C45 C42 3.509(16) . . no C48 C72 3.521(18) . . no C48 S53 3.688(12) . 4_544 no C48 C28 3.546(18) . 3_656 no C52 C11 3.513(18) . 2_646 no C52 C88 3.358(18) . . no C55 C74 3.498(18) . . no C55 C35 3.574(18) . 4_644 no C58 Se31 3.394(13) . 4_644 no C58 C83 3.246(18) . . no C58 C14 3.536(17) . 4_644 no C61 C96 3.407(15) . 4_645 no C61 C95 3.527(16) . 4_645 no C64 S56 3.346(12) . 4_545 no C64 C20 3.527(17) . . no C67 C20 3.433(17) . . no C67 C82 3.572(16) . 4_444 no C71 C89 3.497(17) . . no C71 S66 3.282(12) . 1_655 no C72 C48 3.521(18) . . no C72 C89 3.485(18) . . no C72 C90 3.277(17) . . no C72 S66 3.569(13) . 1_655 no C73 C88 3.506(18) . . no C73 C89 3.512(17) . . no C73 C90 3.563(16) . . no C73 C81 3.535(16) . 4_544 no C74 C89 3.555(16) . . no C74 C88 3.228(18) . . no C74 C87 3.591(16) . . no C74 C55 3.498(18) . . no C76 S66 3.668(12) . 1_655 no C76 C89 3.595(16) . . no C79 C21 3.597(18) . . no C80 S66 3.417(13) . 1_655 no C80 S56 3.603(13) . 4_545 no C81 C73 3.535(16) . 4_545 no C82 S49 3.553(13) . 4_545 no C82 C67 3.572(16) . 4_645 no C83 C97 3.472(17) . 4_645 no C83 C58 3.246(18) . . no C83 S49 3.426(12) . 4_545 no C83 C96 3.262(16) . 4_645 no C86 S60 3.257(13) . 1_455 no C87 S60 3.248(12) . 1_455 no C87 C74 3.591(16) . . no C88 C74 3.228(18) . . no C88 C52 3.358(18) . . no C88 S53 3.615(13) . . no C88 C73 3.506(18) . . no C88 S60 3.548(14) . 1_455 no C89 C73 3.512(17) . . no C89 C74 3.555(16) . . no C89 C76 3.595(16) . . no C89 C71 3.497(17) . . no C89 C72 3.485(18) . . no C90 C72 3.277(17) . . no C90 C73 3.563(16) . . no C95 C61 3.527(16) . 4_444 no C95 S53 3.551(13) . 4_544 no C96 C61 3.407(15) . 4_444 no C96 N62 3.417(15) . 4_444 no C96 S53 3.353(12) . 4_544 no C96 C83 3.262(16) . 4_444 no C97 S53 3.430(12) . 4_544 no C97 C83 3.472(17) . 4_444 no C98 Se23 3.60(4) . . no C98 S63 3.44(4) . . no C98 C34 3.19(5) . . no C98 Se23 3.69(4) . . no C2 H122 3.0483 . . no C3 H112 2.8424 . . no C8 H282 2.9010 . . no C9 H272 2.8719 . . no C11 H121 2.5868 . . no C11 H272 2.6925 . . no C12 H113 2.9687 . . no C12 H112 3.0383 . . no C12 H282 2.8654 . . no C13 H112 2.8924 . . no C13 H202 2.9609 . . no C13 H352 3.0982 . 1_655 no C14 H961 3.0467 . . no C18 H143 2.9886 . . no C18 H412 2.9430 . . no C19 H422 3.0452 . . no C19 H133 2.8571 . . no C20 H133 2.7241 . . no C20 H213 3.0306 . . no C20 H212 3.0985 . . no C21 H791 3.0149 . 1_455 no C21 H201 2.6514 . . no C21 H143 2.8433 . . no C21 H412 2.9302 . . no C28 H123 3.0932 . . no C34 H982 2.5248 . . no C34 H981 2.8880 . . no C35 H341 2.6903 . . no C37 H273 2.7371 . . no C38 H283 2.7860 . . no C41 H283 2.7924 . . no C41 H423 3.0931 . . no C41 H422 3.0689 . . no C42 H273 2.8350 . . no C45 H971 3.0433 . . no C45 H123 2.4982 . 3_656 no C45 H421 2.5512 . . no C48 H282 2.9291 . 3_656 no C48 H721 2.7961 . . no C48 H731 2.9905 . . no C52 H113 3.0323 . 2_646 no C52 H112 3.0926 . 2_646 no C52 H132 2.9634 . 4_544 no C52 H881 2.4931 . . no C55 H741 2.6938 . . no C58 H831 2.4261 . . no C58 H141 2.5631 . 4_644 no C61 H791 3.0026 . 4_544 no C61 H212 2.7991 . . no C61 H951 2.9558 . 4_645 no C61 H961 2.6598 . 4_645 no C61 H811 2.9559 . 4_544 no C61 H143 2.9884 . 4_644 no C64 H202 3.0867 . . no C64 H203 3.0433 . . no C67 H821 2.6576 . 4_444 no C67 H203 2.7283 . . no C79 H213 2.9960 . . no C80 H213 2.8691 . . no C96 H142 3.0673 . 1_554 no C98 H343 2.9726 . . no C98 H342 2.9853 . . no C98 H341 3.0404 . . no H111 Se31 2.8767 . 3_557 no H112 C13 2.8924 . . no H112 C52 3.0926 . . no H112 C12 3.0383 . . no H112 H132 2.5039 . . no H112 H121 2.4649 . . no H112 C3 2.8424 . . no H113 C52 3.0323 . . no H113 H272 2.3071 . . no H113 C12 2.9687 . . no H113 H121 2.3591 . . no H121 C11 2.5868 . . no H121 S53 2.7756 . . no H121 H112 2.4649 . . no H121 H113 2.3591 . . no H122 S59 3.1532 . . no H122 Se1 3.1124 . . no H122 C2 3.0483 . . no H123 C28 3.0932 . . no H123 S46 3.0578 . . no H123 N44 2.6727 . . no H123 H282 2.2936 . . no H123 C45 2.4982 . . no H131 H352 2.1712 . 1_655 no H132 C52 2.9634 . 4_545 no H132 H112 2.5039 . . no H132 S53 3.1299 . 4_545 no H133 C20 2.7241 . . no H133 H202 2.1241 . . no H133 C19 2.8571 . . no H141 S59 2.8836 . . no H141 C58 2.5631 . . no H141 N57 2.9383 . . no H142 S53 3.0960 . 4_545 no H142 C96 3.0673 . . no H142 H961 2.4774 . . no H143 C61 2.9884 . . no H143 H212 2.2142 . . no H143 C21 2.8433 . . no H143 C18 2.9886 . . no H201 H212 2.5241 . . no H201 H213 2.4672 . . no H201 C21 2.6514 . . no H202 C13 2.9609 . . no H202 C64 3.0867 . . no H202 H133 2.1241 . . no H203 N68 2.7082 . . no H203 C67 2.7283 . . no H203 H422 2.5170 . . no H203 C64 3.0433 . . no H203 N65 2.9288 . . no H212 S60 2.8250 . . no H212 C61 2.7991 . . no H212 C20 3.0985 . . no H212 H143 2.2142 . . no H212 H201 2.5241 . . no H213 C80 2.8691 . 1_455 no H213 H201 2.4672 . . no H213 C20 3.0306 . . no H213 C79 2.9960 . 1_455 no H213 H801 2.4673 . 1_455 no H213 H412 2.5175 . . no H271 Se29 2.9767 . . no H271 S59 3.1097 . . no H272 C11 2.6925 . . no H272 H113 2.3071 . . no H272 C9 2.8719 . . no H273 H423 2.3241 . 3_556 no H273 C42 2.8350 . 3_556 no H273 C37 2.7371 . 3_556 no H281 Cl99 3.0111 . 4_555 no H282 H123 2.2936 . . no H282 C12 2.8654 . . no H282 C48 2.9291 . . no H282 C8 2.9010 . . no H283 C38 2.7860 . 3_556 no H283 H413 2.3862 . 3_556 no H283 Se39 3.2767 . 3_556 no H283 C41 2.7924 . 3_556 no H341 H982 2.3444 . . no H341 H352 2.5927 . . no H341 C98 3.0404 . . no H341 C35 2.6903 . . no H341 H353 2.5489 . . no H341 S63 2.8844 . . no H342 Se7 3.1110 . . no H342 H982 2.1612 . . no H342 C98 2.9853 . . no H342 S46 3.0053 . . no H343 C98 2.9726 . . no H343 S46 3.1125 . . no H343 Se39 3.2148 . . no H343 H981 2.4380 . . no H343 Se36 3.1847 . 3_556 no H351 N57 2.9347 . . no H351 N54 2.9448 . . no H352 Se4 3.0844 . . no H352 C13 3.0982 . . no H352 H131 2.1712 . . no H352 H341 2.5927 . . no H353 H341 2.5489 . . no H353 Se17 3.0864 . . no H411 S63 2.8910 . . no H412 H213 2.5175 . . no H412 C18 2.9430 . . no H412 C21 2.9302 . . no H413 H283 2.3862 . . no H421 S46 2.8230 . . no H421 C45 2.5512 . . no H422 H203 2.5170 . . no H422 C19 3.0452 . . no H422 C41 3.0689 . . no H423 C41 3.0931 . . no H423 H273 2.3241 . . no H721 C48 2.7961 . . no H721 H801 2.5467 . . no H721 S49 3.1131 . . no H731 S49 3.0893 . . no H731 C48 2.9905 . . no H741 C55 2.6938 . . no H741 N54 2.5849 . . no H791 C61 3.0026 . 4_545 no H791 C21 3.0149 . . no H791 H811 2.5161 . . no H801 H721 2.5467 . . no H801 S56 3.0146 . 4_545 no H801 H213 2.4673 . . no H811 C61 2.9559 . 4_545 no H811 H791 2.5161 . . no H811 S60 2.9833 . 4_545 no H821 N68 2.9143 . 4_645 no H821 S66 3.0805 . 4_645 no H821 C67 2.6576 . 4_645 no H831 S59 2.9555 . . no H831 C58 2.4261 . . no H831 N57 2.6221 . . no H851 H951 2.5391 . . no H861 S56 3.0450 . . no H861 H881 2.5921 . . no H881 S53 2.9502 . . no H881 H861 2.5921 . . no H881 N51 2.7387 . . no H881 C52 2.4931 . . no H901 S56 3.1516 . 4_545 no H901 N65 2.7193 . . no H951 H851 2.5391 . . no H951 S60 3.1196 . 4_444 no H951 C61 2.9558 . 4_444 no H961 C61 2.6598 . 4_444 no H961 C14 3.0467 . 1_554 no H961 H142 2.4774 . 1_554 no H961 N62 2.5982 . 4_444 no H971 N44 2.6053 . . no H971 C45 3.0433 . . no H971 S59 2.9036 . 4_444 no H981 Se23 3.1722 . . no H981 Se39 3.0890 . . no H981 C34 2.8880 . . no H981 H343 2.4380 . . no H982 Se23 3.1980 . . no H982 S63 3.1260 . . no H982 C34 2.5248 . . no H982 H341 2.3444 . . no H982 H342 2.1612 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C11 H111 Se31 1.0048 2.8767 3.849(12) 163.13 3_557 yes C12 H121 S53 1.0134 2.7756 3.746(13) 160.35 . yes C21 H212 S60 1.0056 2.8250 3.782(13) 159.17 . yes C27 H271 Se29 1.0057 2.9767 3.946(12) 162.18 . yes C42 H421 S46 0.9945 2.8230 3.771(13) 159.51 . yes C74 H741 N54 1.0196 2.5849 3.123(16) 112.70 . yes C83 H831 N57 1.0091 2.6221 3.161(15) 113.34 . yes C96 H961 N62 1.0091 2.5982 3.417(15) 138.19 4_444 yes C97 H971 N44 1.0171 2.6053 3.154(15) 113.66 . yes # End of Crystallographic Information File data_TTF[Cr(NCS)4phen]_I _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measured' _chemical_formula_moiety 'C16 H8 Cr N6 S4, C6 H4 S4' _chemical_formula_structural ? # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_sum 'C22 H12 Cr N6 S8' _chemical_formula_weight 668.86 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 15.289(2) _cell_length_b 8.466(3) _cell_length_c 21.015(4) _cell_angle_alpha 90 _cell_angle_beta 95.713(11) _cell_angle_gamma 90 _cell_volume 2706.6(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7 _cell_measurement_theta_max 19 _cell_special_details ; ? ; _exptl_crystal_description 'needle' _exptl_crystal_colour 'dark brown' _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.020 _exptl_crystal_size_rad ? _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.642 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1352 _exptl_absorpt_coefficient_mu 9.47 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type ' psi-scan' _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.830 _exptl_absorpt_correction_T_max 0.830 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source ? _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'STOE-IPDS' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 3.82 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 9009 _diffrn_reflns_av_R_equivalents 0.0200 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 74.33 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 5995 # number of observed reflections (> n sig(I)) _reflns_number_gt 4067 _reflns_threshold_expression >3.00(i) _computing_data_collection 'Stoe IPDS software (Stoe, 1996)' _computing_cell_refinement 'Stoe IPDS software (Stoe, 1996)' _computing_data_reduction 'XRED (Stoe, 1.08, 1996)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'PLATON (Spek, 1990)' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc ' _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment 'H-atom refinement: see text ' _refine_ls_extinction_method none _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack none _refine_ls_number_reflns 4067 _refine_ls_number_parameters 334 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0394 _refine_ls_wR_factor_ref 0.0448 _refine_ls_wR_factor_gt ? _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all ? _refine_ls_shift/su_max 0.000268 _refine_ls_shift/su_mean ? _refine_diff_density_max 0.710 _refine_diff_density_min -0.590 _refine_diff_density_rms ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cr1 Cr Uani 0.25935(3) 0.39790(6) -0.09260(2) 1.000 0.0330(1) S3 S Uani 0.43718(6) 0.54317(16) -0.25467(4) 1.000 0.0697(4) S2 S Uani 0.05375(6) 0.17729(14) -0.25142(4) 1.000 0.0649(3) S1 S Uani 0.43511(6) -0.05962(14) -0.10134(5) 1.000 0.0649(3) S4 S Uani 0.03124(5) 0.28348(12) 0.03835(4) 1.000 0.0508(3) N5 N Uani 0.34028(16) 0.4783(4) -0.15331(12) 1.000 0.0441(8) N3 N Uani 0.17364(17) 0.3309(4) -0.16451(13) 1.000 0.0481(9) N4 N Uani 0.32356(18) 0.1941(4) -0.08789(12) 1.000 0.0463(9) N6 N Uani 0.17338(17) 0.3358(3) -0.03137(12) 1.000 0.0436(8) N2 N Uani 0.33765(14) 0.4861(3) -0.01420(10) 1.000 0.0362(7) N1 N Uani 0.21002(14) 0.6237(3) -0.08970(10) 1.000 0.0348(7) C3 C Uani 0.38012(18) 0.5082(4) -0.19608(13) 1.000 0.0406(10) C2 C Uani 0.12308(19) 0.2661(4) -0.20089(13) 1.000 0.0406(9) C1 C Uani 0.37136(19) 0.0887(4) -0.09285(14) 1.000 0.0416(9) C4 C Uani 0.11339(18) 0.3157(4) -0.00249(13) 1.000 0.0357(8) C16 C Uani 0.31643(17) 0.6367(4) 0.00080(12) 1.000 0.0354(9) C15 C Uani 0.24924(18) 0.7124(4) -0.04040(12) 1.000 0.0345(8) C14 C Uani 0.14901(18) 0.6919(4) -0.13023(13) 1.000 0.0391(9) C13 C Uani 0.12529(19) 0.8495(4) -0.12463(14) 1.000 0.0422(9) C12 C Uani 0.1626(2) 0.9375(4) -0.07422(16) 1.000 0.0463(10) C11 C Uani 0.22603(19) 0.8678(4) -0.02992(14) 1.000 0.0390(9) C10 C Uani 0.2694(2) 0.9487(4) 0.02468(15) 1.000 0.0477(10) C9 C Uani 0.3316(2) 0.8777(5) 0.06444(15) 1.000 0.0508(10) C8 C Uani 0.3579(2) 0.7181(4) 0.05372(13) 1.000 0.0450(10) C7 C Uani 0.4228(2) 0.6353(5) 0.09256(15) 1.000 0.0530(13) C6 C Uani 0.4436(2) 0.4841(5) 0.07759(16) 1.000 0.0550(13) C5 C Uani 0.39909(19) 0.4106(4) 0.02375(14) 1.000 0.0438(10) S7 S Uani 0.23072(6) 0.39716(13) 0.14085(4) 1.000 0.0570(3) S8 S Uani 0.30229(6) 0.56766(13) 0.25390(4) 1.000 0.0599(3) S6 S Uani 0.18947(6) 0.87647(13) 0.20439(4) 1.000 0.0561(3) S5 S Uani 0.10842(6) 0.69413(12) 0.09691(4) 1.000 0.0516(3) C19 C Uani 0.2320(2) 0.5689(4) 0.18411(14) 1.000 0.0466(10) C17 C Uani 0.3391(2) 0.3783(5) 0.24470(17) 1.000 0.0588(14) C18 C Uani 0.3061(2) 0.3000(5) 0.19280(18) 1.000 0.0607(12) C20 C Uani 0.1825(2) 0.6987(4) 0.16443(14) 1.000 0.0460(10) C22 C Uani 0.1153(2) 0.9733(5) 0.15110(17) 1.000 0.0557(11) C21 C Uani 0.0796(2) 0.8898(5) 0.10133(17) 1.000 0.0556(11) H141 H Uiso 0.11810 0.62640 -0.16650 1.000 0.0453 H131 H Uiso 0.08020 0.89830 -0.15790 1.000 0.0510 H121 H Uiso 0.14380 1.05260 -0.06890 1.000 0.0540 H101 H Uiso 0.25210 1.06360 0.03350 1.000 0.0565 H91 H Uiso 0.36100 0.93740 0.10280 1.000 0.0585 H71 H Uiso 0.45480 0.68830 0.13160 1.000 0.0578 H61 H Uiso 0.49030 0.42440 0.10590 1.000 0.0620 H51 H Uiso 0.41570 0.29740 0.01240 1.000 0.0510 H171 H Uiso 0.38510 0.32910 0.27760 1.000 0.0693 H181 H Uiso 0.32540 0.18620 0.18370 1.000 0.0700 H221 H Uiso 0.09880 1.08970 0.15770 1.000 0.0655 H211 H Uiso 0.03590 0.93890 0.06750 1.000 0.0643 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cr1 0.0337(2) 0.0369(3) 0.0285(2) -0.0023(2) 0.0035(2) -0.0023(2) S3 0.0568(5) 0.1062(9) 0.0482(5) 0.0109(5) 0.0158(4) -0.0194(6) S2 0.0626(5) 0.0772(7) 0.0506(5) 0.0009(5) -0.0163(4) -0.0228(5) S1 0.0599(5) 0.0633(7) 0.0727(6) -0.0004(5) 0.0126(4) 0.0201(5) S4 0.0413(4) 0.0672(6) 0.0448(4) 0.0079(4) 0.0093(3) -0.0059(4) N5 0.0432(13) 0.0500(17) 0.0394(13) 0.0002(12) 0.0050(10) -0.0019(13) N3 0.0477(14) 0.0510(17) 0.0447(14) -0.0077(13) 0.0006(11) -0.0038(14) N4 0.0522(15) 0.0455(17) 0.0422(13) -0.0004(12) 0.0101(11) 0.0018(15) N6 0.0450(13) 0.0422(15) 0.0441(13) -0.0032(12) 0.0064(11) -0.0044(13) N2 0.0360(11) 0.0408(15) 0.0317(11) 0.0000(10) 0.0036(9) -0.0013(11) N1 0.0334(11) 0.0425(15) 0.0280(10) 0.0000(10) 0.0008(8) -0.0009(11) C3 0.0356(14) 0.049(2) 0.0358(15) 0.0037(14) -0.0029(11) -0.0058(14) C2 0.0422(15) 0.0439(18) 0.0352(13) 0.0037(13) 0.0016(12) -0.0039(15) C1 0.0383(14) 0.050(2) 0.0366(14) 0.0006(14) 0.0041(11) -0.0051(16) C4 0.0357(14) 0.0358(16) 0.0346(13) 0.0018(12) -0.0017(11) -0.0047(13) C16 0.0349(13) 0.0430(19) 0.0284(13) 0.0004(12) 0.0030(10) -0.0033(13) C15 0.0363(13) 0.0387(17) 0.0292(12) -0.0010(12) 0.0070(10) -0.0045(13) C14 0.0371(14) 0.0466(19) 0.0333(13) 0.0015(13) 0.0027(11) -0.0013(14) C13 0.0389(14) 0.0443(19) 0.0433(15) 0.0065(14) 0.0043(12) 0.0081(14) C12 0.0449(16) 0.0388(19) 0.0567(19) 0.0033(15) 0.0125(14) 0.0030(15) C11 0.0410(15) 0.0370(18) 0.0394(14) -0.0020(13) 0.0062(12) -0.0065(14) C10 0.0571(18) 0.0411(18) 0.0457(17) -0.0100(14) 0.0094(14) -0.0096(16) C9 0.0567(19) 0.056(2) 0.0395(15) -0.0109(16) 0.0042(13) -0.0143(18) C8 0.0445(16) 0.056(2) 0.0338(14) -0.0061(14) 0.0003(12) -0.0113(16) C7 0.0481(17) 0.069(3) 0.0394(16) -0.0041(16) -0.0081(13) -0.0122(18) C6 0.0420(16) 0.074(3) 0.0464(18) 0.0045(18) -0.0089(13) -0.0003(18) C5 0.0360(14) 0.052(2) 0.0422(15) 0.0058(15) -0.0026(12) 0.0024(15) S7 0.0599(5) 0.0601(6) 0.0485(4) -0.0022(4) -0.0071(4) 0.0001(5) S8 0.0639(5) 0.0676(7) 0.0442(4) 0.0024(4) -0.0138(4) 0.0029(5) S6 0.0579(5) 0.0650(6) 0.0441(4) -0.0100(4) -0.0012(3) 0.0003(5) S5 0.0532(4) 0.0541(5) 0.0447(4) 0.0002(4) -0.0092(3) 0.0010(4) C19 0.0468(16) 0.056(2) 0.0366(14) 0.0040(14) 0.0021(12) -0.0046(16) C17 0.0537(19) 0.067(3) 0.054(2) 0.0147(19) -0.0030(15) 0.005(2) C18 0.057(2) 0.059(2) 0.065(2) 0.0070(19) 0.0013(17) 0.0070(19) C20 0.0430(15) 0.058(2) 0.0361(14) 0.0016(15) -0.0006(12) -0.0046(16) C22 0.0557(19) 0.056(2) 0.0558(19) 0.0002(18) 0.0075(15) 0.0093(18) C21 0.0503(18) 0.061(2) 0.0539(19) 0.0013(18) -0.0026(15) 0.0102(18) _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; 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 Cr1 N5 1.984(3) . . yes Cr1 N3 1.982(3) . . yes Cr1 N4 1.983(3) . . yes Cr1 N6 1.999(3) . . yes Cr1 N2 2.077(2) . . yes Cr1 N1 2.058(3) . . yes S3 C3 1.606(3) . . yes S2 C2 1.610(3) . . yes S1 C1 1.610(3) . . yes S4 C4 1.613(3) . . yes S7 C18 1.716(4) . . yes S7 C19 1.714(3) . . yes S8 C19 1.730(3) . . yes S8 C17 1.716(4) . . yes S6 C22 1.720(4) . . yes S6 C20 1.722(4) . . yes S5 C20 1.726(3) . . yes S5 C21 1.719(4) . . yes N5 C3 1.163(4) . . yes N3 C2 1.168(4) . . yes N4 C1 1.165(5) . . yes N6 C4 1.162(4) . . yes N2 C5 1.333(4) . . yes N2 C16 1.360(4) . . yes N1 C14 1.331(4) . . yes N1 C15 1.369(4) . . yes C16 C15 1.428(4) . . no C16 C8 1.405(4) . . no C15 C11 1.386(5) . . no C14 C13 1.391(5) . . no C13 C12 1.372(5) . . no C12 C11 1.406(4) . . no C11 C10 1.440(4) . . no C10 C9 1.344(5) . . no C9 C8 1.434(5) . . no C8 C7 1.407(5) . . no C7 C6 1.363(6) . . no C6 C5 1.406(5) . . no C14 H141 1.0198 . . no C13 H131 1.0192 . . no C12 H121 1.0252 . . no C10 H101 1.0297 . . no C9 H91 1.0175 . . no C7 H71 1.0168 . . no C6 H61 1.0172 . . no C5 H51 1.0256 . . no C19 C20 1.374(5) . . no C17 C18 1.332(5) . . no C22 C21 1.333(5) . . no C17 H171 1.0244 . . no C18 H181 1.0311 . . no C22 H221 1.0300 . . no C21 H211 1.0149 . . no 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 N5 Cr1 N3 90.87(11) . . . yes N5 Cr1 N4 89.61(12) . . . yes N5 Cr1 N6 175.02(12) . . . yes N5 Cr1 N2 92.27(10) . . . yes N5 Cr1 N1 87.38(11) . . . yes N3 Cr1 N4 94.33(12) . . . yes N3 Cr1 N6 89.33(11) . . . yes N3 Cr1 N2 173.21(11) . . . yes N3 Cr1 N1 94.13(11) . . . yes N4 Cr1 N6 95.34(11) . . . yes N4 Cr1 N2 91.71(11) . . . yes N4 Cr1 N1 171.06(11) . . . yes N6 Cr1 N2 87.02(10) . . . yes N6 Cr1 N1 87.64(10) . . . yes N2 Cr1 N1 80.01(9) . . . yes C19 S7 C18 95.61(18) . . . yes C19 S8 C17 95.35(17) . . . yes C20 S6 C22 95.41(17) . . . yes C20 S5 C21 94.86(17) . . . yes Cr1 N5 C3 168.5(3) . . . yes Cr1 N3 C2 167.8(3) . . . yes Cr1 N4 C1 167.0(3) . . . yes Cr1 N6 C4 168.2(2) . . . yes C16 N2 C5 118.7(2) . . . yes Cr1 N2 C16 112.89(17) . . . yes Cr1 N2 C5 128.2(2) . . . yes Cr1 N1 C14 128.3(2) . . . yes C15 N1 C14 118.2(3) . . . yes Cr1 N1 C15 113.44(19) . . . yes S3 C3 N5 177.8(3) . . . yes S2 C2 N3 179.6(3) . . . yes S1 C1 N4 178.2(3) . . . yes S4 C4 N6 178.5(3) . . . yes N2 C16 C15 117.0(2) . . . yes C15 C16 C8 120.0(3) . . . no N2 C16 C8 123.0(3) . . . yes N1 C15 C16 116.6(3) . . . yes N1 C15 C11 122.8(3) . . . yes C16 C15 C11 120.7(3) . . . no N1 C14 C13 122.3(3) . . . yes C14 C13 C12 119.6(3) . . . no C13 C12 C11 119.3(3) . . . no C15 C11 C10 118.2(3) . . . no C12 C11 C10 124.1(3) . . . no C15 C11 C12 117.6(3) . . . no C11 C10 C9 121.6(3) . . . no C10 C9 C8 121.1(3) . . . no C16 C8 C9 118.4(3) . . . no C16 C8 C7 116.8(3) . . . no C9 C8 C7 124.8(3) . . . no C8 C7 C6 120.1(3) . . . no C7 C6 C5 119.7(3) . . . no N2 C5 C6 121.7(3) . . . yes N1 C14 H141 119.05 . . . no C13 C14 H141 118.66 . . . no C12 C13 H131 120.69 . . . no C14 C13 H131 119.68 . . . no C11 C12 H121 120.61 . . . no C13 C12 H121 120.05 . . . no C9 C10 H101 119.29 . . . no C11 C10 H101 119.11 . . . no C10 C9 H91 120.00 . . . no C8 C9 H91 118.94 . . . no C8 C7 H71 120.20 . . . no C6 C7 H71 119.73 . . . no C5 C6 H61 120.40 . . . no C7 C6 H61 119.86 . . . no N2 C5 H51 119.00 . . . no C6 C5 H51 119.30 . . . no S7 C19 S8 114.70(19) . . . yes S7 C19 C20 122.8(2) . . . yes S8 C19 C20 122.5(3) . . . yes S8 C17 C18 117.1(3) . . . yes S7 C18 C17 117.3(3) . . . yes S6 C20 S5 115.11(19) . . . yes S6 C20 C19 123.1(2) . . . yes S5 C20 C19 121.7(3) . . . yes S6 C22 C21 116.7(3) . . . yes S5 C21 C22 117.8(3) . . . yes S8 C17 H171 120.97 . . . no C18 C17 H171 121.94 . . . no S7 C18 H181 121.08 . . . no C17 C18 H181 121.66 . . . no S6 C22 H221 121.51 . . . no C21 C22 H221 121.75 . . . no S5 C21 H211 120.75 . . . no C22 C21 H211 121.46 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N5 Cr1 N2 C16 89.4(2) . . . . no N5 Cr1 N2 C5 -95.6(2) . . . . no N4 Cr1 N2 C16 179.09(19) . . . . no N4 Cr1 N2 C5 -6.0(2) . . . . no N6 Cr1 N2 C16 -85.66(19) . . . . no N6 Cr1 N2 C5 89.3(2) . . . . no N1 Cr1 N2 C16 2.47(18) . . . . no N1 Cr1 N2 C5 177.4(2) . . . . no N5 Cr1 N1 C15 -93.91(19) . . . . no N5 Cr1 N1 C14 83.4(2) . . . . no N3 Cr1 N1 C15 175.41(19) . . . . no N3 Cr1 N1 C14 -7.3(2) . . . . no N6 Cr1 N1 C15 86.25(19) . . . . no N6 Cr1 N1 C14 -96.4(2) . . . . no N2 Cr1 N1 C15 -1.13(18) . . . . no N2 Cr1 N1 C14 176.2(2) . . . . no C19 S7 C18 C17 -0.2(3) . . . . no C18 S7 C19 S8 0.2(2) . . . . no C18 S7 C19 C20 179.0(3) . . . . no C19 S8 C17 C18 0.0(3) . . . . no C17 S8 C19 S7 -0.2(2) . . . . no C17 S8 C19 C20 -178.9(3) . . . . no C22 S6 C20 S5 -2.2(2) . . . . no C22 S6 C20 C19 177.7(3) . . . . no C20 S6 C22 C21 0.1(3) . . . . no C21 S5 C20 S6 3.0(2) . . . . no C21 S5 C20 C19 -176.9(3) . . . . no C20 S5 C21 C22 -3.0(3) . . . . no Cr1 N2 C16 C15 -3.4(3) . . . . no C5 N2 C16 C15 -178.9(3) . . . . no Cr1 N2 C16 C8 177.1(2) . . . . no C16 N2 C5 C6 -1.6(4) . . . . no C5 N2 C16 C8 1.6(4) . . . . no Cr1 N2 C5 C6 -176.3(2) . . . . no Cr1 N1 C15 C11 179.8(2) . . . . no Cr1 N1 C15 C16 -0.3(3) . . . . no C15 N1 C14 C13 1.1(4) . . . . no C14 N1 C15 C16 -178.0(2) . . . . no C14 N1 C15 C11 2.1(4) . . . . no Cr1 N1 C14 C13 -176.1(2) . . . . no C8 C16 C15 N1 -177.9(3) . . . . no N2 C16 C8 C9 178.8(3) . . . . no N2 C16 C8 C7 -1.2(4) . . . . no C8 C16 C15 C11 1.9(4) . . . . no N2 C16 C15 N1 2.6(4) . . . . no C15 C16 C8 C7 179.3(3) . . . . no N2 C16 C15 C11 -177.5(3) . . . . no C15 C16 C8 C9 -0.6(4) . . . . no C16 C15 C11 C10 -2.0(4) . . . . no N1 C15 C11 C12 -3.3(4) . . . . no N1 C15 C11 C10 177.9(3) . . . . no C16 C15 C11 C12 176.8(3) . . . . no N1 C14 C13 C12 -3.0(4) . . . . no C14 C13 C12 C11 1.7(5) . . . . no C13 C12 C11 C15 1.3(4) . . . . no C13 C12 C11 C10 -180.0(3) . . . . no C12 C11 C10 C9 -177.9(3) . . . . no C15 C11 C10 C9 0.8(5) . . . . no C11 C10 C9 C8 0.5(5) . . . . no C10 C9 C8 C7 179.5(3) . . . . no C10 C9 C8 C16 -0.6(5) . . . . no C9 C8 C7 C6 -179.2(3) . . . . no C16 C8 C7 C6 0.9(4) . . . . no C8 C7 C6 C5 -0.9(5) . . . . no C7 C6 C5 N2 1.3(5) . . . . no S7 C19 C20 S6 -174.97(18) . . . . no S7 C19 C20 S5 4.9(4) . . . . no S8 C19 C20 S5 -176.48(18) . . . . no S8 C19 C20 S6 3.7(4) . . . . no S8 C17 C18 S7 0.1(4) . . . . no S6 C22 C21 S5 2.0(4) . . . . no 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 Cr1 H121 3.4771 . 1_545 no S3 C17 3.470(3) . 3_665 no S3 C18 3.638(4) . 4_554 no S2 S7 3.7501(18) . 4_554 no S1 S8 3.4861(18) . 4_554 no S4 C21 3.557(4) . 3_565 no S4 C21 3.635(4) . 1_545 no S4 C13 3.339(3) . 3_565 no S4 C12 3.646(4) . 3_565 no S4 S5 3.3862(17) . 3_565 no S4 S7 3.6824(18) . . no S4 C22 3.682(4) . 1_545 no S4 C14 3.525(3) . 3_565 no S7 C4 3.419(3) . . no S7 S2 3.7501(18) . 4_555 no S7 S5 3.2134(18) . . no S7 S4 3.6824(18) . . no S8 S1 3.4861(18) . 4_555 no S8 S6 3.2459(19) . . no S8 C1 3.544(3) . 4_555 no S6 S8 3.2459(19) . . no S6 C3 3.551(3) . 4_565 no S6 C14 3.637(3) . 4_565 no S5 C11 3.668(3) . . no S5 S4 3.3862(17) . 3_565 no S5 S7 3.2134(18) . . no S3 H181 2.8157 . 4_554 no S3 H171 3.0075 . 3_665 no S3 H91 3.1082 . 4_564 no S2 H221 2.8767 . 4_564 no S2 H141 3.0269 . 2_544 no S2 H131 3.0735 . 1_545 no S4 H211 3.0152 . 3_565 no S4 H221 3.0876 . 1_545 no S4 H211 2.9802 . 1_545 no S6 H141 3.0236 . 4_565 no N4 C12 3.316(5) . 1_545 no N4 C11 3.421(5) . 1_545 no N4 C10 3.315(5) . 1_545 no N5 H61 2.8048 . 3_665 no N3 H141 2.6409 . . no N4 H51 2.5691 . . no N6 H121 2.5503 . 1_545 no N6 H101 2.8794 . 1_545 no C3 C17 3.535(5) . 4_554 no C3 S6 3.551(3) . 4_564 no C3 C6 3.483(4) . 3_665 no C1 C10 3.271(4) . 1_545 no C1 S8 3.544(3) . 4_554 no C1 C17 3.412(5) . 4_554 no C1 C12 3.497(4) . 1_545 no C1 C11 3.282(5) . 1_545 no C4 S7 3.419(3) . . no C17 S3 3.470(3) . 3_665 no C17 C3 3.535(5) . 4_555 no C17 C1 3.412(5) . 4_555 no C18 S3 3.638(4) . 4_555 no C20 C9 3.586(5) . . no C22 S4 3.682(4) . 1_565 no C21 S4 3.635(4) . 1_565 no C21 C10 3.492(5) . . no C21 S4 3.557(4) . 3_565 no C14 S6 3.637(3) . 4_564 no C14 S4 3.525(3) . 3_565 no C13 S4 3.339(3) . 3_565 no C12 S4 3.646(4) . 3_565 no C12 C1 3.497(4) . 1_565 no C12 N4 3.316(5) . 1_565 no C11 C1 3.282(5) . 1_565 no C11 N4 3.421(5) . 1_565 no C11 S5 3.668(3) . . no C10 C1 3.271(5) . 1_565 no C10 N4 3.315(5) . 1_565 no C10 C21 3.492(5) . . no C9 C20 3.586(5) . . no C6 C3 3.483(4) . 3_665 no C6 C5 3.483(5) . 3_665 no C5 C6 3.483(5) . 3_665 no C3 H181 3.0611 . 4_554 no C3 H61 2.6636 . 3_665 no C3 H171 2.9111 . 4_554 no C1 H51 2.8592 . . no C1 H171 2.8380 . 4_554 no C4 H101 3.0505 . 1_545 no C4 H121 2.6934 . 1_545 no H171 C3 2.9111 . 4_555 no H171 C1 2.8380 . 4_555 no H171 S3 3.0075 . 3_665 no H181 C3 3.0611 . 4_555 no H181 S3 2.8157 . 4_555 no H221 S4 3.0876 . 1_565 no H221 S2 2.8767 . 4_565 no H211 S4 2.9802 . 1_565 no H211 S4 3.0152 . 3_565 no H141 S2 3.0269 . 2_554 no H141 S6 3.0236 . 4_564 no H141 N3 2.6409 . . no H131 S2 3.0735 . 1_565 no H121 N6 2.5503 . 1_565 no H121 C4 2.6934 . 1_565 no H121 H101 2.5830 . . no H121 Cr1 3.4771 . 1_565 no H101 C4 3.0505 . 1_565 no H101 H121 2.5830 . . no H101 N6 2.8794 . 1_565 no H91 S3 3.1082 . 4_565 no H91 H71 2.5880 . . no H71 H91 2.5880 . . no H61 N5 2.8048 . 3_665 no H61 C3 2.6636 . 3_665 no H51 N4 2.5691 . . no H51 C1 2.8592 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C18 H181 S3 1.0311 2.8157 3.638(4) 136.96 4_555 yes C22 H221 S2 1.0300 2.8767 3.770(4) 145.44 4_565 yes C12 H121 N6 1.0252 2.5503 3.490(4) 152.16 1_565 yes C5 H51 N4 1.0256 2.5691 3.108(4) 112.37 . yes # End of Crystallographic Information File