# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data___ipr_bdt2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C33 H28 N6 S4 ' _chemical_formula_moiety 'C33 H28 N6 S4 ' _chemical_formula_weight 636.86 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 10.3434(3) _cell_length_b 11.2882(4) _cell_length_c 13.4642(2) _cell_angle_alpha 81.722(5) _cell_angle_beta 83.227(4) _cell_angle_gamma 89.615(5) _cell_volume 1544.74(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 8381 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 30.5 _cell_measurement_temperature 296.1 _diffrn_ambient_temperature 296.1 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour dark-Red _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.11 _exptl_crystal_density_diffrn 1.369 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 664.00 _exptl_absorpt_coefficient_mu 0.342 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.632 _exptl_absorpt_correction_T_max 0.963 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku RAXIS-UNKNOWN' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 30194 _diffrn_reflns_av_R_equivalents 0.087 _diffrn_reflns_theta_max 30.54 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 #============================================================================== # REFINEMENT DATA _iucr_refine_instructions_details ; Refinement was performed using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6726 _reflns_number_gt 2840 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0417 _refine_ls_wR_factor_ref 0.0504 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2840 _refine_ls_number_parameters 388 _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 11.0602 -1.5973 9.5889 ; _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.21 _refine_diff_density_min -0.20 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S 0.67667(9) 0.56621(8) 0.22296(7) 0.0563(2) Uani 1.00 1 d . . . S(2) S 0.74812(9) 0.39518(8) 0.23099(7) 0.0602(2) Uani 1.00 1 d . . . S(3) S 0.64249(9) 0.82998(8) 0.20779(7) 0.0609(2) Uani 1.00 1 d . . . S(4) S 0.74595(10) 0.12116(8) 0.24496(7) 0.0645(2) Uani 1.00 1 d . . . N(1) N 0.6783(3) 0.9447(2) 0.6656(2) 0.0723(10) Uani 1.00 1 d . . . N(2) N 0.8068(3) 0.8890(3) 0.5372(2) 0.0759(11) Uani 1.00 1 d . . . N(3) N 1.1765(3) 0.7353(3) 0.3346(2) 0.0771(11) Uani 1.00 1 d . . . N(4) N 0.9946(3) 0.7884(3) 0.4153(2) 0.0740(10) Uani 1.00 1 d . . . N(5) N 0.1613(8) 0.4557(5) 0.4626(5) 0.166(2) Uani 1.00 1 d . . . N(6) N 0.3143(4) 0.3961(3) 0.3518(3) 0.0990(15) Uani 1.00 1 d . . . C(1) C 0.7762(3) 0.7797(2) 0.1342(2) 0.0505(9) Uani 1.00 1 d . . . C(2) C 0.8687(3) 0.8546(3) 0.0719(2) 0.0647(11) Uani 1.00 1 d . . . C(3) C 0.9760(3) 0.8115(3) 0.0185(2) 0.0699(12) Uani 1.00 1 d . . . C(4) C 0.9937(3) 0.6882(3) 0.0250(2) 0.0698(12) Uani 1.00 1 d . . . C(5) C 0.9041(3) 0.6104(3) 0.0849(2) 0.0610(10) Uani 1.00 1 d . . . C(6) C 0.7964(3) 0.6555(2) 0.1393(2) 0.0492(9) Uani 1.00 1 d . . . C(7) C 0.6882(2) 0.3321(2) 0.1310(2) 0.0489(8) Uani 1.00 1 d . . . C(8) C 0.6450(3) 0.4007(3) 0.0479(2) 0.0577(10) Uani 1.00 1 d . . . C(9) C 0.5954(3) 0.3465(3) -0.0250(2) 0.0669(11) Uani 1.00 1 d . . . C(10) C 0.5890(3) 0.2230(3) -0.0162(2) 0.0670(12) Uani 1.00 1 d . . . C(11) C 0.6363(3) 0.1543(3) 0.0648(2) 0.0589(10) Uani 1.00 1 d . . . C(12) C 0.6850(2) 0.2067(2) 0.1399(2) 0.0487(8) Uani 1.00 1 d . . . C(13) C 0.6493(5) 0.9767(4) 0.7600(4) 0.0945(17) Uani 1.00 1 d . . . C(14) C 0.7443(6) 0.9845(4) 0.8172(3) 0.1020(19) Uani 1.00 1 d . . . C(15) C 0.8741(5) 0.9622(4) 0.7820(3) 0.0939(17) Uani 1.00 1 d . . . C(16) C 0.9030(3) 0.9301(4) 0.6898(3) 0.0792(14) Uani 1.00 1 d . . . C(17) C 0.8037(3) 0.9202(3) 0.6294(3) 0.0663(11) Uani 1.00 1 d . . . C(18) C 0.9684(5) 0.7616(4) 0.3247(3) 0.0974(18) Uani 1.00 1 d . . . C(19) C 0.6011(4) 0.9282(4) 0.5929(4) 0.0898(16) Uani 1.00 1 d . . . C(20) C 1.3067(5) 0.7133(4) 0.3199(3) 0.0918(17) Uani 1.00 1 d . . . C(21) C 1.3813(4) 0.7259(4) 0.3930(4) 0.0895(16) Uani 1.00 1 d . . . C(22) C 1.3264(4) 0.7600(4) 0.4837(3) 0.0800(14) Uani 1.00 1 d . . . C(23) C 1.1973(4) 0.7841(3) 0.4993(2) 0.0699(12) Uani 1.00 1 d . . . C(24) C 1.1220(3) 0.7721(3) 0.4225(2) 0.0624(11) Uani 1.00 1 d . . . C(25) C 0.6804(4) 0.8949(4) 0.5163(4) 0.0866(16) Uani 1.00 1 d . . . C(26) C 1.0780(6) 0.7290(4) 0.2736(3) 0.1013(19) Uani 1.00 1 d . . . C(27) C 0.2849(15) 0.4424(7) 0.4965(6) 0.176(4) Uani 1.00 1 d . . . C(28) C 0.1841(4) 0.4223(3) 0.3692(3) 0.0750(14) Uani 1.00 1 d . . . C(29) C 0.1042(5) 0.4131(5) 0.2969(6) 0.115(2) Uani 1.00 1 d . . . C(30) C 0.1504(11) 0.3786(6) 0.2136(7) 0.154(3) Uani 1.00 1 d . . . C(31) C 0.3591(6) 0.3590(5) 0.2576(6) 0.115(2) Uani 1.00 1 d . . . C(32) C 0.2741(12) 0.3512(6) 0.1921(5) 0.143(3) Uani 1.00 1 d . . . C(34) C 0.3767(8) 0.4095(5) 0.4295(7) 0.138(3) Uani 1.00 1 d . . . H(1) H 0.6526 0.8777 0.4551 0.106 Uiso 1.00 1 c R . . H(2) H 0.8851 0.7651 0.3013 0.120 Uiso 1.00 1 c R . . H(3) H 0.8569 0.9388 0.0661 0.077 Uiso 1.00 1 c R . . H(4) H 1.0373 0.8653 -0.0225 0.082 Uiso 1.00 1 c R . . H(5) H 1.0675 0.6576 -0.0116 0.084 Uiso 1.00 1 c R . . H(6) H 0.9158 0.5264 0.0890 0.074 Uiso 1.00 1 c R . . H(7) H 0.6497 0.4855 0.0412 0.070 Uiso 1.00 1 c R . . H(8) H 0.5655 0.3943 -0.0816 0.080 Uiso 1.00 1 c R . . H(9) H 0.5524 0.1858 -0.0656 0.082 Uiso 1.00 1 c R . . H(10) H 0.6354 0.0696 0.0690 0.072 Uiso 1.00 1 c R . . H(11) H 0.5619 0.9929 0.7844 0.109 Uiso 1.00 1 c R . . H(12) H 0.7243 1.0058 0.8829 0.121 Uiso 1.00 1 c R . . H(13) H 0.9410 0.9696 0.8233 0.114 Uiso 1.00 1 c R . . H(14) H 0.9906 0.9144 0.6657 0.096 Uiso 1.00 1 c R . . H(15) H 0.9320 0.8182 0.4624 0.090 Uiso 1.00 1 c R . . H(16) H 0.5095 0.9384 0.5962 0.107 Uiso 1.00 1 c R . . H(17) H 1.3442 0.6892 0.2581 0.106 Uiso 1.00 1 c R . . H(18) H 1.4721 0.7115 0.3826 0.104 Uiso 1.00 1 c R . . H(19) H 1.3798 0.7664 0.5353 0.096 Uiso 1.00 1 c R . . H(20) H 1.1598 0.8083 0.5611 0.085 Uiso 1.00 1 c R . . H(21) H 0.7052 0.0116 0.2282 0.103 Uiso 1.00 1 c R . . H(22) H 1.0875 0.7061 0.2081 0.124 Uiso 1.00 1 c R . . H(23) H 0.0147 0.4325 0.3085 0.142 Uiso 1.00 1 c R . . H(24) H 0.0930 0.3718 0.1645 0.194 Uiso 1.00 1 c R . . H(25) H 0.4480 0.3396 0.2423 0.133 Uiso 1.00 1 c R . . H(26) H 0.3034 0.3262 0.1290 0.168 Uiso 1.00 1 c R . . H(28) H 0.4662 0.3972 0.4356 0.175 Uiso 1.00 1 c R . . H(30) H 0.3018 0.4569 0.5616 0.218 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S(1) 0.0647(5) 0.0472(4) 0.0560(5) -0.0027(3) 0.0006(4) -0.0099(3) S(2) 0.0766(6) 0.0472(5) 0.0600(5) 0.0001(4) -0.0210(4) -0.0078(3) S(3) 0.0595(5) 0.0505(5) 0.0738(6) 0.0057(3) -0.0049(4) -0.0159(4) S(4) 0.0811(6) 0.0500(5) 0.0652(5) 0.0024(4) -0.0250(4) -0.0045(4) N(1) 0.0578(19) 0.066(2) 0.087(2) 0.0109(14) -0.0031(18) 0.0040(17) N(2) 0.068(2) 0.081(2) 0.082(2) 0.0042(16) -0.0181(17) -0.0129(18) N(3) 0.104(2) 0.076(2) 0.0487(17) -0.0027(19) -0.0002(18) -0.0078(15) N(4) 0.070(2) 0.089(2) 0.0656(19) -0.0048(17) -0.0159(16) -0.0123(17) N(5) 0.254(8) 0.096(4) 0.130(5) -0.034(4) 0.040(5) -0.012(3) N(6) 0.104(3) 0.067(2) 0.125(3) -0.012(2) -0.035(3) 0.010(2) C(1) 0.0559(19) 0.0448(18) 0.0517(18) 0.0015(14) -0.0103(14) -0.0068(14) C(2) 0.077(2) 0.053(2) 0.062(2) -0.0026(18) -0.0073(19) 0.0012(16) C(3) 0.067(2) 0.072(2) 0.065(2) -0.0141(19) 0.0012(19) 0.0001(19) C(4) 0.060(2) 0.088(3) 0.061(2) -0.002(2) 0.0052(18) -0.019(2) C(5) 0.071(2) 0.053(2) 0.060(2) 0.0033(17) -0.0014(17) -0.0157(16) C(6) 0.0534(19) 0.0523(18) 0.0430(17) -0.0014(14) -0.0063(14) -0.0098(13) C(7) 0.0466(17) 0.0488(18) 0.0509(17) 0.0020(13) -0.0028(14) -0.0080(14) C(8) 0.066(2) 0.055(2) 0.0524(19) 0.0111(16) -0.0102(16) -0.0068(15) C(9) 0.076(2) 0.071(2) 0.054(2) 0.0171(18) -0.0134(18) -0.0070(17) C(10) 0.075(2) 0.077(2) 0.054(2) 0.0057(19) -0.0164(18) -0.0186(18) C(11) 0.066(2) 0.0546(19) 0.059(2) 0.0016(16) -0.0106(17) -0.0153(16) C(12) 0.0449(17) 0.0488(18) 0.0522(18) 0.0023(13) -0.0064(14) -0.0065(14) C(13) 0.088(3) 0.093(3) 0.092(3) 0.025(2) 0.013(2) 0.003(2) C(14) 0.127(4) 0.101(3) 0.076(3) 0.027(3) -0.004(3) -0.011(2) C(15) 0.098(3) 0.110(3) 0.078(2) 0.022(2) -0.024(2) -0.017(2) C(16) 0.064(2) 0.097(3) 0.080(2) 0.015(2) -0.017(2) -0.016(2) C(17) 0.057(2) 0.064(2) 0.074(2) 0.0043(17) -0.0069(18) -0.0006(19) C(18) 0.117(4) 0.110(3) 0.073(2) -0.013(3) -0.040(2) -0.016(2) C(19) 0.060(2) 0.088(3) 0.119(4) 0.002(2) -0.023(2) 0.003(2) C(20) 0.116(4) 0.086(3) 0.064(2) 0.013(2) 0.024(2) -0.006(2) C(21) 0.078(3) 0.092(3) 0.089(3) 0.008(2) 0.014(2) -0.000(2) C(22) 0.071(2) 0.086(3) 0.083(2) -0.002(2) -0.015(2) -0.005(2) C(23) 0.076(2) 0.077(2) 0.059(2) -0.0029(19) -0.0104(19) -0.0165(19) C(24) 0.072(2) 0.064(2) 0.050(2) -0.0026(17) -0.0046(17) -0.0062(16) C(25) 0.076(3) 0.088(3) 0.101(3) -0.001(2) -0.036(2) -0.010(2) C(26) 0.148(4) 0.108(3) 0.054(2) -0.008(3) -0.026(2) -0.020(2) C(27) 0.347(17) 0.102(5) 0.089(4) -0.052(7) -0.084(7) 0.007(3) C(28) 0.076(2) 0.067(2) 0.078(2) -0.000(2) 0.001(2) -0.007(2) C(29) 0.085(3) 0.090(3) 0.178(6) 0.013(2) -0.045(4) -0.025(3) C(30) 0.229(10) 0.107(5) 0.146(7) 0.044(5) -0.095(7) -0.033(4) C(31) 0.100(4) 0.083(3) 0.146(5) 0.008(2) 0.033(4) -0.002(3) C(32) 0.254(10) 0.081(4) 0.084(4) 0.002(5) 0.006(5) -0.001(3) C(34) 0.176(7) 0.088(4) 0.169(6) -0.009(4) -0.120(6) 0.000(4) #============================================================================== _computing_data_collection PROCESS _computing_cell_refinement PROCESS _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 S(1) S(2) 2.0554(12) yes . . S(1) C(6) 1.783(3) yes . . S(2) C(7) 1.784(3) yes . . S(3) C(1) 1.745(3) yes . . S(4) C(12) 1.772(3) yes . . N(1) C(13) 1.370(6) yes . . N(1) C(17) 1.372(4) yes . . N(1) C(19) 1.367(6) yes . . N(2) C(17) 1.336(5) yes . . N(2) C(25) 1.369(6) yes . . N(3) C(20) 1.364(7) yes . . N(3) C(24) 1.368(4) yes . . N(3) C(26) 1.390(7) yes . . N(4) C(18) 1.356(6) yes . . N(4) C(24) 1.343(5) yes . . N(5) C(27) 1.408(17) yes . . N(5) C(28) 1.358(8) yes . . N(6) C(28) 1.376(6) yes . . N(6) C(31) 1.418(9) yes . . N(6) C(34) 1.320(11) yes . . C(1) C(2) 1.397(4) yes . . C(1) C(6) 1.409(4) yes . . C(2) C(3) 1.375(5) yes . . C(3) C(4) 1.395(6) yes . . C(4) C(5) 1.382(4) yes . . C(5) C(6) 1.394(4) yes . . C(7) C(8) 1.384(4) yes . . C(7) C(12) 1.403(4) yes . . C(8) C(9) 1.376(5) yes . . C(9) C(10) 1.384(5) yes . . C(10) C(11) 1.381(5) yes . . C(11) C(12) 1.387(5) yes . . C(13) C(14) 1.328(8) yes . . C(14) C(15) 1.404(7) yes . . C(15) C(16) 1.342(6) yes . . C(16) C(17) 1.397(6) yes . . C(18) C(26) 1.333(8) yes . . C(19) C(25) 1.336(7) yes . . C(20) C(21) 1.344(7) yes . . C(21) C(22) 1.390(7) yes . . C(22) C(23) 1.358(5) yes . . C(23) C(24) 1.388(5) yes . . C(27) C(34) 1.320(14) yes . . C(28) C(29) 1.364(9) yes . . C(29) C(30) 1.279(12) yes . . C(30) C(32) 1.322(16) yes . . C(31) C(32) 1.329(13) yes . . S(4) H(21) 1.367 no . . N(4) H(15) 0.946 no . . C(2) H(3) 0.950 no . . C(3) H(4) 0.949 no . . C(4) H(5) 0.949 no . . C(5) H(6) 0.949 no . . C(8) H(7) 0.950 no . . C(9) H(8) 0.950 no . . C(10) H(9) 0.950 no . . C(11) H(10) 0.950 no . . C(13) H(11) 0.950 no . . C(14) H(12) 0.950 no . . C(15) H(13) 0.949 no . . C(16) H(14) 0.949 no . . C(18) H(2) 0.950 no . . C(19) H(16) 0.950 no . . C(20) H(17) 0.950 no . . C(21) H(18) 0.949 no . . C(22) H(19) 0.949 no . . C(23) H(20) 0.951 no . . C(25) H(1) 0.950 no . . C(26) H(22) 0.949 no . . C(27) H(30) 0.951 no . . C(29) H(23) 0.949 no . . C(30) H(24) 0.950 no . . C(31) H(25) 0.949 no . . C(32) H(26) 0.949 no . . C(34) H(28) 0.946 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(2) S(1) C(6) 104.50(11) yes . . . S(1) S(2) C(7) 106.04(11) yes . . . C(13) N(1) C(17) 121.0(3) yes . . . C(13) N(1) C(19) 131.6(3) yes . . . C(17) N(1) C(19) 107.4(3) yes . . . C(17) N(2) C(25) 105.2(3) yes . . . C(20) N(3) C(24) 120.4(3) yes . . . C(20) N(3) C(26) 131.9(4) yes . . . C(24) N(3) C(26) 107.7(3) yes . . . C(18) N(4) C(24) 108.8(3) yes . . . C(27) N(5) C(28) 101.9(6) yes . . . C(28) N(6) C(31) 117.3(5) yes . . . C(28) N(6) C(34) 112.0(5) yes . . . C(31) N(6) C(34) 130.8(5) yes . . . S(3) C(1) C(2) 124.4(2) yes . . . S(3) C(1) C(6) 118.8(2) yes . . . C(2) C(1) C(6) 116.8(2) yes . . . C(1) C(2) C(3) 122.7(3) yes . . . C(2) C(3) C(4) 119.4(3) yes . . . C(3) C(4) C(5) 120.0(3) yes . . . C(4) C(5) C(6) 119.9(3) yes . . . S(1) C(6) C(1) 114.0(2) yes . . . S(1) C(6) C(5) 124.7(2) yes . . . C(1) C(6) C(5) 121.2(2) yes . . . S(2) C(7) C(8) 123.1(2) yes . . . S(2) C(7) C(12) 116.8(2) yes . . . C(8) C(7) C(12) 120.0(3) yes . . . C(7) C(8) C(9) 120.3(3) yes . . . C(8) C(9) C(10) 120.4(3) yes . . . C(9) C(10) C(11) 119.4(3) yes . . . C(10) C(11) C(12) 121.3(3) yes . . . S(4) C(12) C(7) 119.1(2) yes . . . S(4) C(12) C(11) 122.3(2) yes . . . C(7) C(12) C(11) 118.5(2) yes . . . N(1) C(13) C(14) 119.5(4) yes . . . C(13) C(14) C(15) 121.1(4) yes . . . C(14) C(15) C(16) 119.7(4) yes . . . C(15) C(16) C(17) 119.7(4) yes . . . N(1) C(17) N(2) 109.9(3) yes . . . N(1) C(17) C(16) 119.0(3) yes . . . N(2) C(17) C(16) 131.1(3) yes . . . N(4) C(18) C(26) 109.2(4) yes . . . N(1) C(19) C(25) 106.2(4) yes . . . N(3) C(20) C(21) 119.7(4) yes . . . C(20) C(21) C(22) 120.4(4) yes . . . C(21) C(22) C(23) 120.9(4) yes . . . C(22) C(23) C(24) 118.0(3) yes . . . N(3) C(24) N(4) 107.4(3) yes . . . N(3) C(24) C(23) 120.6(3) yes . . . N(4) C(24) C(23) 132.0(3) yes . . . N(2) C(25) C(19) 111.4(4) yes . . . N(3) C(26) C(18) 106.9(4) yes . . . N(5) C(27) C(34) 114.3(8) yes . . . N(5) C(28) N(6) 108.1(5) yes . . . N(5) C(28) C(29) 131.9(5) yes . . . N(6) C(28) C(29) 120.1(4) yes . . . C(28) C(29) C(30) 119.7(6) yes . . . C(29) C(30) C(32) 123.5(9) yes . . . N(6) C(31) C(32) 118.6(6) yes . . . C(30) C(32) C(31) 120.9(7) yes . . . N(6) C(34) C(27) 103.7(8) yes . . . C(12) S(4) H(21) 97.1 no . . . C(18) N(4) H(15) 123.7 no . . . C(24) N(4) H(15) 127.4 no . . . C(1) C(2) H(3) 118.7 no . . . C(3) C(2) H(3) 118.7 no . . . C(2) C(3) H(4) 120.2 no . . . C(4) C(3) H(4) 120.4 no . . . C(3) C(4) H(5) 119.9 no . . . C(5) C(4) H(5) 120.0 no . . . C(4) C(5) H(6) 120.1 no . . . C(6) C(5) H(6) 120.0 no . . . C(7) C(8) H(7) 119.7 no . . . C(9) C(8) H(7) 119.9 no . . . C(8) C(9) H(8) 119.7 no . . . C(10) C(9) H(8) 119.9 no . . . C(9) C(10) H(9) 120.2 no . . . C(11) C(10) H(9) 120.4 no . . . C(10) C(11) H(10) 119.3 no . . . C(12) C(11) H(10) 119.5 no . . . N(1) C(13) H(11) 120.2 no . . . C(14) C(13) H(11) 120.3 no . . . C(13) C(14) H(12) 119.6 no . . . C(15) C(14) H(12) 119.3 no . . . C(14) C(15) H(13) 120.0 no . . . C(16) C(15) H(13) 120.3 no . . . C(15) C(16) H(14) 120.1 no . . . C(17) C(16) H(14) 120.3 no . . . N(4) C(18) H(2) 125.5 no . . . C(26) C(18) H(2) 125.2 no . . . N(1) C(19) H(16) 126.8 no . . . C(25) C(19) H(16) 127.0 no . . . N(3) C(20) H(17) 120.0 no . . . C(21) C(20) H(17) 120.3 no . . . C(20) C(21) H(18) 119.8 no . . . C(22) C(21) H(18) 119.9 no . . . C(21) C(22) H(19) 119.5 no . . . C(23) C(22) H(19) 119.6 no . . . C(22) C(23) H(20) 121.0 no . . . C(24) C(23) H(20) 121.0 no . . . N(2) C(25) H(1) 124.3 no . . . C(19) C(25) H(1) 124.3 no . . . N(3) C(26) H(22) 126.3 no . . . C(18) C(26) H(22) 126.8 no . . . N(5) C(27) H(30) 123.2 no . . . C(34) C(27) H(30) 122.5 no . . . C(28) C(29) H(23) 120.0 no . . . C(30) C(29) H(23) 120.3 no . . . C(29) C(30) H(24) 118.4 no . . . C(32) C(30) H(24) 118.1 no . . . N(6) C(31) H(25) 120.4 no . . . C(32) C(31) H(25) 121.0 no . . . C(30) C(32) H(26) 120.1 no . . . C(31) C(32) H(26) 119.0 no . . . N(6) C(34) H(28) 127.8 no . . . C(27) C(34) H(28) 128.5 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(2) S(1) C(6) C(1) -171.2(2) ? . . . . S(2) S(1) C(6) C(5) 6.8(3) ? . . . . C(6) S(1) S(2) C(7) -89.10(15) ? . . . . S(1) S(2) C(7) C(8) 20.5(2) ? . . . . S(1) S(2) C(7) C(12) -159.0(2) ? . . . . C(13) N(1) C(17) N(2) 178.8(3) ? . . . . C(13) N(1) C(17) C(16) -0.9(5) ? . . . . C(17) N(1) C(13) C(14) 0.2(4) ? . . . . C(13) N(1) C(19) C(25) -178.8(4) ? . . . . C(19) N(1) C(13) C(14) 178.8(4) ? . . . . C(19) N(1) C(17) N(2) -0.1(3) ? . . . . C(19) N(1) C(17) C(16) -179.9(2) ? . . . . C(17) N(2) C(25) C(19) -0.2(4) ? . . . . C(25) N(2) C(17) N(1) 0.2(4) ? . . . . C(25) N(2) C(17) C(16) 179.9(3) ? . . . . C(20) N(3) C(24) N(4) 179.1(3) ? . . . . C(20) N(3) C(24) C(23) -2.0(5) ? . . . . C(24) N(3) C(20) C(21) 1.2(6) ? . . . . C(20) N(3) C(26) C(18) -179.2(4) ? . . . . C(26) N(3) C(20) C(21) -179.6(4) ? . . . . C(24) N(3) C(26) C(18) 0.1(3) ? . . . . C(26) N(3) C(24) N(4) -0.3(4) ? . . . . C(26) N(3) C(24) C(23) 178.6(3) ? . . . . C(18) N(4) C(24) N(3) 0.4(4) ? . . . . C(18) N(4) C(24) C(23) -178.3(4) ? . . . . C(24) N(4) C(18) C(26) -0.4(5) ? . . . . C(27) N(5) C(28) N(6) -2.0(5) ? . . . . C(27) N(5) C(28) C(29) 178.8(5) ? . . . . C(28) N(5) C(27) C(34) 2.7(8) ? . . . . C(28) N(6) C(31) C(32) -0.2(5) ? . . . . C(31) N(6) C(28) N(5) -180.0(3) ? . . . . C(31) N(6) C(28) C(29) -0.6(6) ? . . . . C(28) N(6) C(34) C(27) 0.9(6) ? . . . . C(34) N(6) C(28) N(5) 0.8(5) ? . . . . C(34) N(6) C(28) C(29) -179.8(3) ? . . . . C(31) N(6) C(34) C(27) -178.2(5) ? . . . . C(34) N(6) C(31) C(32) 178.9(5) ? . . . . S(3) C(1) C(2) C(3) 177.0(3) ? . . . . S(3) C(1) C(6) S(1) 0.3(3) ? . . . . S(3) C(1) C(6) C(5) -177.7(2) ? . . . . C(2) C(1) C(6) S(1) 178.4(2) ? . . . . C(2) C(1) C(6) C(5) 0.4(5) ? . . . . C(6) C(1) C(2) C(3) -1.0(5) ? . . . . C(1) C(2) C(3) C(4) 0.9(6) ? . . . . C(2) C(3) C(4) C(5) -0.1(4) ? . . . . C(3) C(4) C(5) C(6) -0.4(5) ? . . . . C(4) C(5) C(6) S(1) -177.5(2) ? . . . . C(4) C(5) C(6) C(1) 0.3(5) ? . . . . S(2) C(7) C(8) C(9) -177.6(2) ? . . . . S(2) C(7) C(12) S(4) -2.7(3) ? . . . . S(2) C(7) C(12) C(11) 178.6(2) ? . . . . C(8) C(7) C(12) S(4) 177.9(2) ? . . . . C(8) C(7) C(12) C(11) -0.9(4) ? . . . . C(12) C(7) C(8) C(9) 1.8(4) ? . . . . C(7) C(8) C(9) C(10) -0.4(5) ? . . . . C(8) C(9) C(10) C(11) -1.9(5) ? . . . . C(9) C(10) C(11) C(12) 2.8(5) ? . . . . C(10) C(11) C(12) S(4) 179.9(2) ? . . . . C(10) C(11) C(12) C(7) -1.4(4) ? . . . . N(1) C(13) C(14) C(15) 0.9(7) ? . . . . C(13) C(14) C(15) C(16) -1.3(7) ? . . . . C(14) C(15) C(16) C(17) 0.6(7) ? . . . . C(15) C(16) C(17) N(1) 0.5(6) ? . . . . C(15) C(16) C(17) N(2) -179.1(4) ? . . . . N(4) C(18) C(26) N(3) 0.2(4) ? . . . . N(1) C(19) C(25) N(2) 0.1(4) ? . . . . N(3) C(20) C(21) C(22) 0.6(7) ? . . . . C(20) C(21) C(22) C(23) -1.6(7) ? . . . . C(21) C(22) C(23) C(24) 0.7(6) ? . . . . C(22) C(23) C(24) N(3) 1.1(5) ? . . . . C(22) C(23) C(24) N(4) 179.6(4) ? . . . . N(5) C(27) C(34) N(6) -2.3(8) ? . . . . N(5) C(28) C(29) C(30) -179.9(4) ? . . . . N(6) C(28) C(29) C(30) 0.9(8) ? . . . . C(28) C(29) C(30) C(32) -0.5(8) ? . . . . C(29) C(30) C(32) C(31) -0.3(9) ? . . . . N(6) C(31) C(32) C(30) 0.6(9) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S(3) S(4) 3.5842(13) ? . 1_565 S(3) C(21) 3.536(4) ? . 1_455 S(4) S(3) 3.5842(13) ? . 1_545 N(1) C(31) 3.446(6) ? . 2_666 N(2) N(4) 2.739(4) ? . . N(2) N(6) 3.520(5) ? . 2_666 N(2) C(28) 3.562(5) ? . 2_666 N(3) N(5) 3.367(6) ? . 1_655 N(3) C(14) 3.553(5) ? . 2_776 N(3) C(28) 3.499(5) ? . 1_655 N(4) N(2) 2.739(4) ? . . N(4) N(5) 3.320(6) ? . 2_666 N(4) C(16) 3.409(5) ? . 2_776 N(5) N(3) 3.367(6) ? . 1_455 N(5) N(4) 3.320(6) ? . 2_666 N(5) N(5) 3.549(11) ? . 2_566 N(5) C(20) 3.490(7) ? . 1_455 N(5) C(24) 3.562(6) ? . 1_455 N(6) N(2) 3.520(5) ? . 2_666 N(6) C(20) 3.545(6) ? . 1_455 N(6) C(25) 3.506(6) ? . 2_666 C(1) C(18) 3.408(6) ? . . C(6) C(18) 3.573(6) ? . . C(13) C(20) 3.525(6) ? . 2_776 C(14) N(3) 3.553(5) ? . 2_776 C(15) C(18) 3.559(7) ? . 2_776 C(15) C(26) 3.484(7) ? . 2_776 C(16) N(4) 3.409(5) ? . 2_776 C(16) C(24) 3.503(5) ? . 2_776 C(16) C(30) 3.562(8) ? . 2_666 C(17) C(23) 3.534(5) ? . 2_776 C(17) C(24) 3.514(5) ? . 2_776 C(18) C(1) 3.408(6) ? . . C(18) C(6) 3.573(6) ? . . C(18) C(15) 3.559(7) ? . 2_776 C(19) C(22) 3.580(6) ? . 2_776 C(20) N(5) 3.490(7) ? . 1_655 C(20) N(6) 3.545(6) ? . 1_655 C(20) C(13) 3.525(6) ? . 2_776 C(20) C(27) 3.584(8) ? . 1_655 C(20) C(28) 3.474(6) ? . 1_655 C(21) S(3) 3.536(4) ? . 1_655 C(21) C(27) 3.407(10) ? . 1_655 C(21) C(34) 3.534(8) ? . 1_655 C(22) C(19) 3.580(6) ? . 2_776 C(22) C(27) 3.591(9) ? . 1_655 C(23) C(17) 3.534(5) ? . 2_776 C(24) N(5) 3.562(6) ? . 1_655 C(24) C(16) 3.503(5) ? . 2_776 C(24) C(17) 3.514(5) ? . 2_776 C(25) N(6) 3.506(6) ? . 2_666 C(25) C(34) 3.448(7) ? . 2_666 C(26) C(15) 3.484(7) ? . 2_776 C(26) C(29) 3.547(7) ? . 1_655 C(27) C(20) 3.584(8) ? . 1_455 C(27) C(21) 3.407(10) ? . 1_455 C(27) C(22) 3.591(9) ? . 1_455 C(28) N(2) 3.562(5) ? . 2_666 C(28) N(3) 3.499(5) ? . 1_455 C(28) C(20) 3.474(6) ? . 1_455 C(29) C(26) 3.547(7) ? . 1_455 C(30) C(16) 3.562(8) ? . 2_666 C(31) N(1) 3.446(6) ? . 2_666 C(34) C(21) 3.534(8) ? . 1_455 C(34) C(25) 3.448(7) ? . 2_666 S(1) H(2) 3.476 ? . . S(1) H(8) 3.311 ? . 2_665 S(1) H(18) 3.418 ? . 1_455 S(1) H(25) 3.457 ? . . S(1) H(30) 2.909 ? . 2_666 S(2) H(5) 3.446 ? . 2_765 S(2) H(19) 3.518 ? . 2_766 S(2) H(20) 3.574 ? . 2_766 S(2) H(23) 3.113 ? . 1_655 S(2) H(24) 3.591 ? . 1_655 S(2) H(25) 3.153 ? . . S(2) H(30) 3.441 ? . 2_666 S(3) H(1) 3.462 ? . . S(3) H(2) 2.979 ? . . S(3) H(9) 2.962 ? . 2_665 S(3) H(10) 3.064 ? . 1_565 S(3) H(11) 2.904 ? . 2_676 S(3) H(17) 3.430 ? . 1_455 S(3) H(18) 2.929 ? . 1_455 S(3) H(21) 2.218 ? . 1_565 S(4) H(3) 3.478 ? . 1_545 S(4) H(4) 3.509 ? . 2_765 S(4) H(11) 3.529 ? . 2_666 S(4) H(13) 3.450 ? . 2_766 S(4) H(14) 3.107 ? . 2_766 S(4) H(16) 3.207 ? . 2_666 S(4) H(19) 3.493 ? . 2_766 S(4) H(20) 3.101 ? . 2_766 N(1) H(25) 3.474 ? . 2_666 N(2) H(15) 1.799 ? . . N(2) H(20) 3.486 ? . 2_776 N(4) H(14) 3.373 ? . 2_776 N(5) H(15) 3.229 ? . 2_666 N(6) H(17) 3.369 ? . 1_455 C(1) H(2) 2.616 ? . . C(1) H(21) 3.114 ? . 1_565 C(1) H(22) 3.539 ? . . C(2) H(2) 3.132 ? . . C(2) H(4) 3.266 ? . 2_775 C(2) H(10) 3.410 ? . 1_565 C(2) H(12) 3.351 ? . 1_554 C(2) H(13) 3.409 ? . 1_554 C(2) H(13) 3.364 ? . 2_776 C(2) H(21) 3.259 ? . 1_565 C(2) H(22) 3.368 ? . . C(3) H(3) 3.302 ? . 2_775 C(3) H(13) 3.015 ? . 1_554 C(3) H(22) 3.011 ? . . C(3) H(24) 3.573 ? . 2_665 C(4) H(6) 3.131 ? . 2_765 C(4) H(22) 2.787 ? . . C(4) H(24) 2.970 ? . 2_665 C(5) H(2) 3.591 ? . . C(5) H(5) 3.316 ? . 2_765 C(5) H(6) 3.364 ? . 2_765 C(5) H(22) 2.967 ? . . C(5) H(24) 3.438 ? . 1_655 C(5) H(24) 3.332 ? . 2_665 C(6) H(2) 2.897 ? . . C(6) H(22) 3.329 ? . . C(7) H(5) 2.824 ? . 2_765 C(7) H(25) 2.753 ? . . C(8) H(5) 3.039 ? . 2_765 C(8) H(7) 3.570 ? . 2_665 C(8) H(8) 3.210 ? . 2_665 C(8) H(25) 3.118 ? . . C(9) H(5) 3.577 ? . 2_765 C(9) H(7) 3.165 ? . 2_665 C(9) H(17) 3.210 ? . 2_765 C(9) H(26) 3.445 ? . . C(10) H(12) 3.205 ? . 1_544 C(10) H(17) 3.258 ? . 2_765 C(11) H(3) 3.324 ? . 1_545 C(11) H(4) 3.369 ? . 2_765 C(11) H(11) 3.029 ? . 2_666 C(11) H(12) 3.205 ? . 1_544 C(12) H(4) 3.269 ? . 2_765 C(12) H(5) 3.183 ? . 2_765 C(12) H(11) 3.382 ? . 2_666 C(12) H(25) 3.148 ? . . C(13) H(10) 3.511 ? . 2_666 C(13) H(26) 3.584 ? . 2_666 C(14) H(9) 3.439 ? . 1_566 C(14) H(26) 3.505 ? . 2_666 C(15) H(4) 3.342 ? . 1_556 C(16) H(15) 3.457 ? . . C(16) H(15) 3.570 ? . 2_776 C(16) H(20) 3.391 ? . . C(17) H(15) 2.858 ? . . C(18) H(13) 3.451 ? . 2_776 C(19) H(1) 3.467 ? . 2_676 C(19) H(16) 3.102 ? . 2_676 C(19) H(19) 3.171 ? . 1_455 C(19) H(25) 3.485 ? . 2_666 C(20) H(9) 3.587 ? . 2_765 C(21) H(1) 3.541 ? . 1_655 C(21) H(28) 3.106 ? . 2_766 C(21) H(30) 3.558 ? . 1_655 C(22) H(1) 3.592 ? . 1_655 C(22) H(16) 3.398 ? . 1_655 C(22) H(28) 2.980 ? . 2_766 C(22) H(30) 3.433 ? . 1_655 C(23) H(14) 3.397 ? . . C(25) H(15) 2.785 ? . . C(25) H(16) 3.086 ? . 2_676 C(25) H(19) 3.406 ? . 1_455 C(25) H(28) 3.580 ? . 2_666 C(26) H(13) 3.477 ? . 2_776 C(26) H(23) 3.370 ? . 1_655 C(27) H(18) 3.475 ? . 2_766 C(27) H(28) 3.440 ? . 2_666 C(28) H(15) 3.404 ? . 2_666 C(28) H(17) 3.499 ? . 1_455 C(29) H(22) 3.362 ? . 1_455 C(30) H(6) 3.405 ? . 1_455 C(31) H(8) 3.416 ? . 2_665 C(32) H(7) 3.413 ? . 2_665 C(32) H(8) 3.386 ? . 2_665 C(34) H(1) 3.386 ? . 2_666 C(34) H(18) 3.504 ? . 1_455 C(34) H(18) 3.259 ? . 2_766 C(34) H(19) 3.233 ? . 2_766 C(34) H(28) 3.547 ? . 2_666 H(1) S(3) 3.462 ? . . H(1) C(19) 3.467 ? . 2_676 H(1) C(21) 3.541 ? . 1_455 H(1) C(22) 3.592 ? . 1_455 H(1) C(34) 3.386 ? . 2_666 H(1) H(2) 3.351 ? . . H(1) H(15) 2.972 ? . . H(1) H(16) 2.723 ? . 2_676 H(1) H(18) 2.993 ? . 1_455 H(1) H(19) 3.105 ? . 1_455 H(1) H(21) 3.194 ? . 1_565 H(1) H(28) 3.408 ? . 2_666 H(2) S(1) 3.476 ? . . H(2) S(3) 2.979 ? . . H(2) C(1) 2.616 ? . . H(2) C(2) 3.132 ? . . H(2) C(5) 3.591 ? . . H(2) C(6) 2.897 ? . . H(2) H(1) 3.351 ? . . H(2) H(3) 3.518 ? . . H(2) H(13) 3.596 ? . 2_776 H(2) H(21) 3.427 ? . 1_565 H(2) H(30) 3.363 ? . 2_666 H(3) S(4) 3.478 ? . 1_565 H(3) C(3) 3.302 ? . 2_775 H(3) C(11) 3.324 ? . 1_565 H(3) H(2) 3.518 ? . . H(3) H(3) 3.456 ? . 2_775 H(3) H(4) 2.437 ? . 2_775 H(3) H(10) 2.717 ? . 1_565 H(3) H(12) 2.964 ? . 1_554 H(3) H(13) 3.251 ? . 1_554 H(3) H(13) 2.976 ? . 2_776 H(3) H(21) 2.755 ? . 1_565 H(4) S(4) 3.509 ? . 2_765 H(4) C(2) 3.266 ? . 2_775 H(4) C(11) 3.369 ? . 2_765 H(4) C(12) 3.269 ? . 2_765 H(4) C(15) 3.342 ? . 1_554 H(4) H(3) 2.437 ? . 2_775 H(4) H(4) 3.255 ? . 2_775 H(4) H(10) 3.435 ? . 2_765 H(4) H(13) 2.541 ? . 1_554 H(4) H(13) 3.507 ? . 2_776 H(4) H(22) 3.450 ? . . H(5) S(2) 3.446 ? . 2_765 H(5) C(5) 3.316 ? . 2_765 H(5) C(7) 2.824 ? . 2_765 H(5) C(8) 3.039 ? . 2_765 H(5) C(9) 3.577 ? . 2_765 H(5) C(12) 3.183 ? . 2_765 H(5) H(6) 2.452 ? . 2_765 H(5) H(7) 3.342 ? . 2_765 H(5) H(22) 3.115 ? . . H(5) H(24) 2.849 ? . 2_665 H(6) C(4) 3.131 ? . 2_765 H(6) C(5) 3.364 ? . 2_765 H(6) C(30) 3.405 ? . 1_655 H(6) H(5) 2.452 ? . 2_765 H(6) H(6) 2.925 ? . 2_765 H(6) H(22) 3.390 ? . . H(6) H(23) 3.271 ? . 1_655 H(6) H(24) 2.707 ? . 1_655 H(6) H(24) 3.453 ? . 2_665 H(7) C(8) 3.570 ? . 2_665 H(7) C(9) 3.165 ? . 2_665 H(7) C(32) 3.413 ? . 2_665 H(7) H(5) 3.342 ? . 2_765 H(7) H(7) 3.408 ? . 2_665 H(7) H(8) 2.641 ? . 2_665 H(7) H(25) 3.439 ? . . H(7) H(26) 2.890 ? . 2_665 H(8) S(1) 3.311 ? . 2_665 H(8) C(8) 3.210 ? . 2_665 H(8) C(31) 3.416 ? . 2_665 H(8) C(32) 3.386 ? . 2_665 H(8) H(7) 2.641 ? . 2_665 H(8) H(17) 2.742 ? . 2_765 H(8) H(25) 3.452 ? . 2_665 H(8) H(26) 3.386 ? . 2_665 H(9) S(3) 2.962 ? . 2_665 H(9) C(14) 3.439 ? . 1_544 H(9) C(20) 3.587 ? . 2_765 H(9) H(10) 3.496 ? . 2_655 H(9) H(11) 3.170 ? . 1_544 H(9) H(12) 2.799 ? . 1_544 H(9) H(17) 2.858 ? . 2_765 H(10) S(3) 3.064 ? . 1_545 H(10) C(2) 3.410 ? . 1_545 H(10) C(13) 3.511 ? . 2_666 H(10) H(3) 2.717 ? . 1_545 H(10) H(4) 3.435 ? . 2_765 H(10) H(9) 3.496 ? . 2_655 H(10) H(11) 2.688 ? . 2_666 H(10) H(12) 2.758 ? . 1_544 H(11) S(3) 2.904 ? . 2_676 H(11) S(4) 3.529 ? . 2_666 H(11) C(11) 3.029 ? . 2_666 H(11) C(12) 3.382 ? . 2_666 H(11) H(9) 3.170 ? . 1_566 H(11) H(10) 2.688 ? . 2_666 H(11) H(21) 2.789 ? . 2_666 H(12) C(2) 3.351 ? . 1_556 H(12) C(10) 3.205 ? . 1_566 H(12) C(11) 3.205 ? . 1_566 H(12) H(3) 2.964 ? . 1_556 H(12) H(9) 2.799 ? . 1_566 H(12) H(10) 2.758 ? . 1_566 H(13) S(4) 3.450 ? . 2_766 H(13) C(2) 3.409 ? . 1_556 H(13) C(2) 3.364 ? . 2_776 H(13) C(3) 3.015 ? . 1_556 H(13) C(18) 3.451 ? . 2_776 H(13) C(26) 3.477 ? . 2_776 H(13) H(2) 3.596 ? . 2_776 H(13) H(3) 3.251 ? . 1_556 H(13) H(3) 2.976 ? . 2_776 H(13) H(4) 2.541 ? . 1_556 H(13) H(4) 3.507 ? . 2_776 H(14) S(4) 3.107 ? . 2_766 H(14) N(4) 3.373 ? . 2_776 H(14) C(23) 3.397 ? . . H(14) H(15) 3.210 ? . . H(14) H(15) 3.306 ? . 2_776 H(14) H(20) 2.522 ? . . H(15) N(2) 1.799 ? . . H(15) N(5) 3.229 ? . 2_666 H(15) C(16) 3.457 ? . . H(15) C(16) 3.570 ? . 2_776 H(15) C(17) 2.858 ? . . H(15) C(25) 2.785 ? . . H(15) C(28) 3.404 ? . 2_666 H(15) H(1) 2.972 ? . . H(15) H(14) 3.210 ? . . H(15) H(14) 3.306 ? . 2_776 H(16) S(4) 3.207 ? . 2_666 H(16) C(19) 3.102 ? . 2_676 H(16) C(22) 3.398 ? . 1_455 H(16) C(25) 3.086 ? . 2_676 H(16) H(1) 2.723 ? . 2_676 H(16) H(16) 2.787 ? . 2_676 H(16) H(19) 2.645 ? . 1_455 H(16) H(21) 3.157 ? . 2_666 H(17) S(3) 3.430 ? . 1_655 H(17) N(6) 3.369 ? . 1_655 H(17) C(9) 3.210 ? . 2_765 H(17) C(10) 3.258 ? . 2_765 H(17) C(28) 3.499 ? . 1_655 H(17) H(8) 2.742 ? . 2_765 H(17) H(9) 2.858 ? . 2_765 H(18) S(1) 3.418 ? . 1_655 H(18) S(3) 2.929 ? . 1_655 H(18) C(27) 3.475 ? . 2_766 H(18) C(34) 3.504 ? . 1_655 H(18) C(34) 3.259 ? . 2_766 H(18) H(1) 2.993 ? . 1_655 H(18) H(28) 3.516 ? . 1_655 H(18) H(28) 2.720 ? . 2_766 H(18) H(30) 3.097 ? . 2_766 H(19) S(2) 3.518 ? . 2_766 H(19) S(4) 3.493 ? . 2_766 H(19) C(19) 3.171 ? . 1_655 H(19) C(25) 3.406 ? . 1_655 H(19) C(34) 3.233 ? . 2_766 H(19) H(1) 3.105 ? . 1_655 H(19) H(16) 2.645 ? . 1_655 H(19) H(28) 2.450 ? . 2_766 H(19) H(30) 3.550 ? . 1_655 H(20) S(2) 3.574 ? . 2_766 H(20) S(4) 3.101 ? . 2_766 H(20) N(2) 3.486 ? . 2_776 H(20) C(16) 3.391 ? . . H(20) H(14) 2.522 ? . . H(20) H(23) 3.417 ? . 2_666 H(21) S(3) 2.218 ? . 1_545 H(21) C(1) 3.114 ? . 1_545 H(21) C(2) 3.259 ? . 1_545 H(21) H(1) 3.194 ? . 1_545 H(21) H(2) 3.427 ? . 1_545 H(21) H(3) 2.755 ? . 1_545 H(21) H(11) 2.789 ? . 2_666 H(21) H(16) 3.157 ? . 2_666 H(22) C(1) 3.539 ? . . H(22) C(2) 3.368 ? . . H(22) C(3) 3.011 ? . . H(22) C(4) 2.787 ? . . H(22) C(5) 2.967 ? . . H(22) C(6) 3.329 ? . . H(22) C(29) 3.362 ? . 1_655 H(22) H(4) 3.450 ? . . H(22) H(5) 3.115 ? . . H(22) H(6) 3.390 ? . . H(22) H(23) 3.244 ? . 1_655 H(23) S(2) 3.113 ? . 1_455 H(23) C(26) 3.370 ? . 1_455 H(23) H(6) 3.271 ? . 1_455 H(23) H(20) 3.417 ? . 2_666 H(23) H(22) 3.244 ? . 1_455 H(24) S(2) 3.591 ? . 1_455 H(24) C(3) 3.573 ? . 2_665 H(24) C(4) 2.970 ? . 2_665 H(24) C(5) 3.438 ? . 1_455 H(24) C(5) 3.332 ? . 2_665 H(24) H(5) 2.849 ? . 2_665 H(24) H(6) 2.707 ? . 1_455 H(24) H(6) 3.453 ? . 2_665 H(25) S(1) 3.457 ? . . H(25) S(2) 3.153 ? . . H(25) N(1) 3.474 ? . 2_666 H(25) C(7) 2.753 ? . . H(25) C(8) 3.118 ? . . H(25) C(12) 3.148 ? . . H(25) C(19) 3.485 ? . 2_666 H(25) H(7) 3.439 ? . . H(25) H(8) 3.452 ? . 2_665 H(26) C(9) 3.445 ? . . H(26) C(13) 3.584 ? . 2_666 H(26) C(14) 3.505 ? . 2_666 H(26) H(7) 2.890 ? . 2_665 H(26) H(8) 3.386 ? . 2_665 H(28) C(21) 3.106 ? . 2_766 H(28) C(22) 2.980 ? . 2_766 H(28) C(25) 3.580 ? . 2_666 H(28) C(27) 3.440 ? . 2_666 H(28) C(34) 3.547 ? . 2_666 H(28) H(1) 3.408 ? . 2_666 H(28) H(18) 3.516 ? . 1_455 H(28) H(18) 2.720 ? . 2_766 H(28) H(19) 2.450 ? . 2_766 H(28) H(28) 3.216 ? . 2_666 H(28) H(30) 2.926 ? . 2_666 H(30) S(1) 2.909 ? . 2_666 H(30) S(2) 3.441 ? . 2_666 H(30) C(21) 3.558 ? . 1_455 H(30) C(22) 3.433 ? . 1_455 H(30) H(2) 3.363 ? . 2_666 H(30) H(18) 3.097 ? . 2_766 H(30) H(19) 3.550 ? . 1_455 H(30) H(28) 2.926 ? . 2_666 # start Validation Reply Form _vrf_PUBL002_GLOBAL ; PROBLEM: The contact author's address is missing, RESPONSE: Chemistry and Biochemistry Department, 63C York Street, Mount Allison University ; _vrf_REFNR01_I ; PROBLEM: Ratio of reflections to parameters is < 8 for a centrosymmetric structure RESPONSE: Seriously librating C7 H7 N2 molecule rduced the number of available reflections. ; # end Validation Reply Form #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 949411'