# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2001 # CCDC Number: 440/242 data_global # 1. SUBMISSION DETAILS _publ_contact_letter ; Please consider this CIF submission for publication in the New Journal of Chemistry. ; _publ_contact_author 'Jean-Claude Daran' _publ_contact_author_address ; Laboratoire de Chimie de Coordination UPR-CNRS 8241 205, route de Narbonne 31077 Toulouse cedex, France ; _publ_contact_author_phone ' (33) 5 61 33 31 74 ' _publ_contact_author_fax ' (33) 5 61 55 30 03 ' _publ_contact_author_email ' daran@lcc-toulouse.fr ' _publ_requested_journal 'Journal of Chemistry of Materials' #============================================================================= # 2. TITLE AND AUTHOR LIST _publ_section_title ; Switching the nonlinear optical properties by proton transfer in hydrogen-bonded merocyanine dyes: a theoretical investigation ; loop_ _publ_author_name _publ_author_address ' Pascal G. Lacroix ' ; Laboratoire de Chimie de Coordination UPR-CNRS 8241 205, route de Narbonne 31077 Toulouse cedex, France ; 'Christine Lepetit ' ; Laboratoire de Chimie de Coordination UPR-CNRS 8241 205, route de Narbonne 31077 Toulouse cedex, France ; 'Jean-Claude Daran ' ; Laboratoire de Chimie de Coordination UPR-CNRS 8241 205, route de Narbonne 31077 Toulouse cedex, France ; #============================================================================== _publ_section_references ; Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R., SIR97 - a program for automatic solution of crystal structures by direct methods. , J. Appl. Cryst. (1999), 32, 115-119. Prince, E. Mathematical Techniques in Crystallography, Springer-Verlag: Berlin, 1982. Stoe, IPDS Manual. Version 2.75. Stoe & Cie, Darmstadt,1996, Germany. Stoe, X-RED, Data Reduction for STADI4 and IPDS, Revision 1.08. Stoe & Cie, Darmstadt, 1996, Germany. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS Issue 10. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; #**************************************************************************** data_[H(M2)2]+I-,1.5H2O _audit_creation_method CRYSTALS _chemical_name_systematic ; ? ; _chemical_formula_sum ' C60 H68 I2 N4 O11 ' _chemical_formula_moiety ' C60 H68 I2 N4 O11 ' _chemical_compound_source ' synthesized as described' _chemical_formula_weight 1275.03 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 'International_Tables_Vol_IV_Table_2.2B' 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'I ' -0.7260 1.8120 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International_Tables_Vol_IV_Table_2.2B' _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _cell_length_a 8.8875(9) _cell_length_b 11.9248(12) _cell_length_c 26.990(3) _cell_angle_alpha 91.405(11) _cell_angle_beta 94.482(11) _cell_angle_gamma 99.522(11) _cell_volume 2810.4(5) _cell_formula_units_Z 2 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 5000 _cell_measurement_theta_min 1.86 _cell_measurement_theta_max 24.08 _exptl_crystal_description flat _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.75 _exptl_crystal_size_mid 0.58 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.507 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1300 _exptl_absorpt_coefficient_mu 1.183 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4568 _exptl_absorpt_correction_T_max 0.9766 _exptl_special_details ; The data were collected on a Stoe Imaging Plate Diffraction System (IPDS) equipped with an Oxford Cryosystems cooler device. The crystal-to-detector distance was 80 mm. 200 frames (6 min per frame) were obtained with 0 < \f < 200.0\% and with the crystals rotated through 1.0\% in \f. Coverage of the unique set was over 93% complete to at least 24.1\%. Crystal decay was monitored by measuring 200 reflexions per frame. ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Stoe IPDS' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean ? _diffrn_standards_number 200 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 'every frame' _diffrn_standards_decay_% <0.1 _diffrn_reflns_number 17533 _diffrn_reflns_av_R_equivalents 0.0352 _diffrn_reflns_av_sigmaI/netI 0.0276 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 30 _reflns_limit_h_min -10 _reflns_limit_h_max 10 _reflns_limit_k_min -13 _reflns_limit_k_max 13 _reflns_limit_l_min 0 _reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 24.08 _reflns_number_total 8306 _reflns_number_gt 6529 _computing_data_collection 'Stoe IPDS software (Stoe, 1996)' _computing_data_reduction 'XRED (Stoe, 1.08, 1996)' _computing_cell_refinement 'Stoe IPDS software (Stoe, 1996)' _computing_structure_refinement 'CRYSTALS Issue 10 (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS Issue 10 (Watkin et al., 1996)' _computing_molecular_graphics 'CAMERON (Watkin, Prout & Pearce, 1996)' _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _refine_special_details ; ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Robust-resistant weighting scheme (Prince E, 1982): w=y[1-(\DF/6\s(Fo^2^)]^2^' where y=1/\SArTr(x) with 3 coefficients Ar(1.68 -.742E-01 1.34) for the Chebyshev polynomial ArTr(x) where x was Fc/Fc(max). ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _reflns_threshold_expression >2.00\s(I) _refine_ls_number_reflns 6529 _refine_ls_number_parameters 736 _refine_ls_R_factor_gt 0.0282 _refine_ls_wR_factor_ref 0.0329 _refine_ls_goodness_of_fit_ref 0.9349 _refine_ls_shift/su_max 0.045 _refine_diff_density_min -0.35 _refine_diff_density_max 0.62 _diffrn_measured_fraction_theta_max 0.931 _diffrn_reflns_theta_full 24.08 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type I1 0.63341(2) 0.137951(16) 0.306225(6) 0.0308 1.0000 Uani I2 0.45964(2) 0.112377(17) -0.180288(7) 0.0350 1.0000 Uani O1 0.7736(2) 0.33806(17) 0.50230(7) 0.0314 1.0000 Uani O2 0.7334(3) 0.14689(18) 0.43311(8) 0.0414 1.0000 Uani O3 0.3268(3) 0.04144(19) -0.06570(8) 0.0462 1.0000 Uani O11 0.7312(2) 0.56990(16) 0.49881(6) 0.0256 1.0000 Uani N11 0.9115(3) 0.96541(18) 0.86514(7) 0.0217 1.0000 Uani C111 0.9166(4) 1.0246(2) 0.9144(1) 0.0274 1.0000 Uani C112 0.8406(3) 0.9467(2) 0.95188(9) 0.0268 1.0000 Uani O12 0.9223(2) 0.85553(17) 0.95963(7) 0.0313 1.0000 Uani C11 0.7482(3) 0.6171(2) 0.54535(9) 0.0200 1.0000 Uani C12 0.6209(3) 0.6473(2) 0.5660(1) 0.0267 1.0000 Uani C13 0.6335(3) 0.6942(2) 0.6139(1) 0.0266 1.0000 Uani C14 0.7739(3) 0.7120(2) 0.64302(9) 0.0241 1.0000 Uani C15 0.9014(3) 0.6811(2) 0.6219(1) 0.0248 1.0000 Uani C16 0.8894(3) 0.6346(2) 0.5739(1) 0.0252 1.0000 Uani C141 0.7789(3) 0.7636(2) 0.6927(1) 0.0253 1.0000 Uani C142 0.9015(3) 0.7906(2) 0.7256(1) 0.0245 1.0000 Uani C143 0.8975(3) 0.8486(2) 0.77356(9) 0.0230 1.0000 Uani C144 0.7688(3) 0.8848(2) 0.7912(1) 0.0262 1.0000 Uani C145 0.7780(3) 0.9423(2) 0.8360(1) 0.0249 1.0000 Uani C146 1.0345(3) 0.8770(2) 0.8043(1) 0.0256 1.0000 Uani C147 1.0385(3) 0.9339(2) 0.8494(1) 0.0255 1.0000 Uani O21 0.9377(2) 0.64848(16) 0.44701(6) 0.0245 1.0000 Uani N21 0.7487(3) 0.27080(18) 0.07753(8) 0.0200 1.0000 Uani C211 0.7452(3) 0.2226(2) 0.02596(9) 0.0246 1.0000 Uani C212 0.6170(3) 0.2564(2) -0.0073(1) 0.0271 1.0000 Uani O22 0.4738(2) 0.20254(18) 0.00640(8) 0.0336 1.0000 Uani C21 0.9170(3) 0.6094(2) 0.39937(9) 0.0219 1.0000 Uani C22 0.7941(3) 0.5242(2) 0.38231(9) 0.0252 1.0000 Uani C23 0.7751(3) 0.4852(2) 0.3332(1) 0.0257 1.0000 Uani C24 0.8794(3) 0.5286(2) 0.29867(9) 0.0224 1.0000 Uani C25 1.0003(3) 0.6137(2) 0.3163(1) 0.0265 1.0000 Uani C26 1.0197(3) 0.6537(2) 0.3653(1) 0.0263 1.0000 Uani C241 0.8664(3) 0.4888(2) 0.2471(1) 0.0238 1.0000 Uani C242 0.7626(3) 0.4040(2) 0.22510(9) 0.0245 1.0000 Uani C243 0.7574(3) 0.3626(2) 0.17368(9) 0.0216 1.0000 Uani C244 0.6570(3) 0.2623(2) 0.1576(1) 0.0236 1.0000 Uani C245 0.6557(3) 0.2180(2) 0.1100(1) 0.0242 1.0000 Uani C246 0.8514(3) 0.4149(2) 0.1382(1) 0.0264 1.0000 Uani C247 0.8443(3) 0.3685(2) 0.0914(1) 0.0243 1.0000 Uani O31 0.2987(2) 0.33167(16) 0.04030(7) 0.0265 1.0000 Uani N31 0.5595(3) 0.74366(19) 0.39933(8) 0.0251 1.0000 Uani C311 0.6270(3) 0.8058(2) 0.4462(1) 0.0282 1.0000 Uani C312 0.5223(3) 0.8809(2) 0.46495(9) 0.0249 1.0000 Uani O32 0.4932(2) 0.96401(17) 0.43078(7) 0.0313 1.0000 Uani C31 0.3357(3) 0.3876(2) 0.08415(9) 0.0220 1.0000 Uani C32 0.4566(3) 0.4787(2) 0.0907(1) 0.0258 1.0000 Uani C33 0.4928(3) 0.5370(2) 0.1360(1) 0.0266 1.0000 Uani C34 0.4087(3) 0.5064(2) 0.17725(9) 0.0233 1.0000 Uani C35 0.2880(4) 0.4151(2) 0.1703(1) 0.0281 1.0000 Uani C36 0.2512(3) 0.3563(2) 0.1252(1) 0.0273 1.0000 Uani C341 0.4508(3) 0.5729(2) 0.2234(1) 0.0270 1.0000 Uani C342 0.3863(4) 0.5562(2) 0.2667(1) 0.0303 1.0000 Uani C343 0.4417(3) 0.6263(2) 0.3112(1) 0.0264 1.0000 Uani C344 0.3942(4) 0.5895(2) 0.35769(11) 0.0309 1.0000 Uani C345 0.4564(4) 0.6482(2) 0.4005(1) 0.0284 1.0000 Uani C346 0.5406(5) 0.7292(3) 0.31150(11) 0.0461 1.0000 Uani C347 0.5962(4) 0.7860(3) 0.35526(12) 0.0452 1.0000 Uani O41 0.0823(3) 0.40594(17) -0.00935(7) 0.0313 1.0000 Uani N41 -0.1100(3) 0.00006(18) -0.37176(8) 0.0227 1.0000 Uani C411 -0.1430(3) -0.0404(2) -0.4246(1) 0.0266 1.0000 Uani C412 -0.1280(3) 0.0610(2) -0.45761(9) 0.0260 1.0000 Uani O42 0.0245(2) 0.11741(17) -0.45333(8) 0.0301 1.0000 Uani C41 0.0510(3) 0.3602(2) -0.05609(9) 0.0217 1.0000 Uani C42 -0.0900(3) 0.3675(2) -0.0808(1) 0.0241 1.0000 Uani C43 -0.1289(3) 0.3200(2) -0.1279(1) 0.0232 1.0000 Uani C44 -0.0259(3) 0.2659(2) -0.15260(9) 0.0221 1.0000 Uani C45 0.1171(3) 0.2618(2) -0.12798(9) 0.0233 1.0000 Uani C46 0.1558(3) 0.3074(2) -0.08020(9) 0.0220 1.0000 Uani C441 -0.0752(3) 0.2112(2) -0.2014(1) 0.0259 1.0000 Uani C442 0.0117(3) 0.1580(2) -0.2295(1) 0.0271 1.0000 Uani C443 -0.0383(3) 0.1020(2) -0.27750(9) 0.0245 1.0000 Uani C444 0.0695(3) 0.0570(2) -0.3034(1) 0.0254 1.0000 Uani C445 0.0325(3) 0.0079(2) -0.3499(1) 0.0250 1.0000 Uani C446 -0.1879(3) 0.0864(2) -0.3002(1) 0.0282 1.0000 Uani C447 -0.2215(3) 0.0360(2) -0.3470(1) 0.0264 1.0000 Uani H101 0.866(3) 0.345(2) 0.5194(12) 0.043(4) 1.0000 Uiso H102 0.769(3) 0.4120(16) 0.4975(12) 0.043(4) 1.0000 Uiso H201 0.711(4) 0.167(2) 0.4017(7) 0.043(4) 1.0000 Uiso H202 0.741(4) 0.2153(18) 0.4492(9) 0.043(4) 1.0000 Uiso H301 0.375(3) 0.090(2) -0.0400(8) 0.043(4) 1.0000 Uiso H302 0.387(3) 0.069(3) -0.0920(8) 0.043(4) 1.0000 Uiso H11 0.812(3) 0.598(3) 0.4835(6) 0.060(9) 1.0000 Uiso H12 0.8555(15) 0.7927(14) 0.9609(15) 0.060(9) 1.0000 Uiso H22 0.427(2) 0.2545(12) 0.0181(13) 0.05(1) 1.0000 Uiso H32 0.571(2) 1.0196(18) 0.4338(9) 0.04(1) 1.0000 Uiso H41 0.167(3) 0.387(2) 0.0028(5) 0.037(7) 1.0000 Uiso H42 0.0237(4) 0.1899(15) -0.4548(12) 0.037(7) 1.0000 Uiso H1111 1.0214 1.0508 0.9264 0.0295 1.0000 Uiso H1112 0.8643 1.0886 0.9109 0.0295 1.0000 Uiso H1121 0.8408 0.9883 0.9828 0.0305 1.0000 Uiso H1122 0.7371 0.9172 0.9395 0.0305 1.0000 Uiso H121 0.5235 0.6354 0.5468 0.0310 1.0000 Uiso H131 0.5445 0.7146 0.6274 0.0322 1.0000 Uiso H151 0.9987 0.6928 0.6410 0.0293 1.0000 Uiso H161 0.9779 0.6139 0.5602 0.0307 1.0000 Uiso H1411 0.6836 0.7799 0.7031 0.0303 1.0000 Uiso H1421 0.9969 0.7708 0.7171 0.0293 1.0000 Uiso H1441 0.6724 0.8691 0.7715 0.0304 1.0000 Uiso H1451 0.6882 0.9667 0.8471 0.0306 1.0000 Uiso H1461 1.1271 0.8565 0.7935 0.0313 1.0000 Uiso H1471 1.1332 0.9512 0.8699 0.0298 1.0000 Uiso H2111 0.8407 0.2500 0.0127 0.0298 1.0000 Uiso H2112 0.7304 0.1411 0.0269 0.0298 1.0000 Uiso H2121 0.6224 0.3373 -0.0045 0.0314 1.0000 Uiso H2122 0.6279 0.2342 -0.0411 0.0314 1.0000 Uiso H221 0.7220 0.4926 0.4051 0.0293 1.0000 Uiso H231 0.6894 0.4274 0.3224 0.0300 1.0000 Uiso H251 1.0726 0.6457 0.2936 0.0311 1.0000 Uiso H261 1.1044 0.7123 0.3760 0.0305 1.0000 Uiso H2411 0.9401 0.5272 0.2264 0.0283 1.0000 Uiso H2421 0.6848 0.3675 0.2449 0.0286 1.0000 Uiso H2441 0.5886 0.2245 0.1801 0.0282 1.0000 Uiso H2451 0.5880 0.1486 0.0999 0.0289 1.0000 Uiso H2461 0.9215 0.4839 0.1472 0.0308 1.0000 Uiso H2471 0.9083 0.4062 0.0677 0.0290 1.0000 Uiso H3111 0.7226 0.8517 0.4403 0.0332 1.0000 Uiso H3112 0.6442 0.7516 0.4709 0.0332 1.0000 Uiso H3121 0.5687 0.9184 0.4957 0.0299 1.0000 Uiso H3122 0.4267 0.8345 0.4709 0.0299 1.0000 Uiso H321 0.5155 0.5014 0.0632 0.0315 1.0000 Uiso H331 0.5767 0.5993 0.1395 0.0310 1.0000 Uiso H351 0.2288 0.3925 0.1978 0.0333 1.0000 Uiso H361 0.1676 0.2936 0.1217 0.0320 1.0000 Uiso H3411 0.5335 0.6356 0.2230 0.0316 1.0000 Uiso H3421 0.3011 0.4959 0.2682 0.0349 1.0000 Uiso H3441 0.3179 0.5228 0.3593 0.0351 1.0000 Uiso H3451 0.4257 0.6206 0.4320 0.0334 1.0000 Uiso H3461 0.5701 0.7606 0.2806 0.0479 1.0000 Uiso H3471 0.6629 0.8579 0.3545 0.0492 1.0000 Uiso H4111 -0.0716 -0.0887 -0.4328 0.0296 1.0000 Uiso H4112 -0.2453 -0.0825 -0.4294 0.0296 1.0000 Uiso H4121 -0.1573 0.0355 -0.4915 0.0297 1.0000 Uiso H4122 -0.1937 0.1122 -0.4475 0.0297 1.0000 Uiso H421 -0.1609 0.4060 -0.0648 0.0300 1.0000 Uiso H431 -0.2279 0.3239 -0.1441 0.0278 1.0000 Uiso H451 0.1900 0.2266 -0.1446 0.0284 1.0000 Uiso H461 0.2540 0.3029 -0.0636 0.0267 1.0000 Uiso H4411 -0.1781 0.2136 -0.2146 0.0305 1.0000 Uiso H4421 0.1153 0.1569 -0.2166 0.0321 1.0000 Uiso H4441 0.1716 0.0607 -0.2881 0.0302 1.0000 Uiso H4451 0.1092 -0.0213 -0.3671 0.0299 1.0000 Uiso H4461 -0.2677 0.1113 -0.2830 0.0340 1.0000 Uiso H4471 -0.3244 0.0261 -0.3622 0.0311 1.0000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I1 0.0295(1) 0.0409(1) 0.02418(9) -0.00216(8) 0.00264(7) 0.01279(9) I2 0.03056(11) 0.03857(11) 0.03849(11) 0.00200(8) 0.00684(8) 0.01146(9) O1 0.0344(12) 0.027(1) 0.0304(11) -0.0032(8) -0.0008(9) 0.0005(9) O2 0.0592(15) 0.0321(11) 0.0283(11) 0.0003(9) -0.006(1) -0.0010(11) O3 0.0610(16) 0.0389(12) 0.0311(11) -0.0021(9) 0.0006(11) -0.0122(11) O11 0.0306(11) 0.028(1) 0.0178(9) -0.0034(7) 0.0052(8) 0.0024(9) N11 0.0287(13) 0.0215(11) 0.015(1) 0.0029(8) 0.0023(9) 0.003(1) C111 0.0437(18) 0.0184(13) 0.0187(13) -0.004(1) 0.0036(12) 0.0015(12) C112 0.0365(17) 0.0263(14) 0.0173(13) -0.001(1) 0.0047(11) 0.0033(13) O12 0.0359(12) 0.025(1) 0.0313(11) 0.0045(8) -0.0012(9) 0.0026(9) C11 0.0276(14) 0.0175(12) 0.0144(12) 0.0023(9) 0.004(1) 0.0010(11) C12 0.0262(15) 0.0325(15) 0.0210(13) 0.0021(11) 0.0008(11) 0.0039(12) C13 0.0268(15) 0.0316(14) 0.0224(14) -0.0022(11) 0.0075(11) 0.0056(13) C14 0.0326(16) 0.0201(13) 0.0194(13) -0.000(1) 0.0068(11) 0.0015(12) C15 0.0257(15) 0.0264(14) 0.0216(13) 0.0014(11) -0.0015(11) 0.0037(12) C16 0.0264(15) 0.0285(14) 0.0220(13) -0.0010(11) 0.0058(11) 0.0075(12) C141 0.0301(16) 0.0244(14) 0.0217(13) -0.0009(11) 0.0064(11) 0.0033(12) C142 0.0255(15) 0.0262(14) 0.0221(13) 0.0050(11) 0.0042(11) 0.0037(12) C143 0.0308(15) 0.0222(13) 0.0159(12) 0.005(1) 0.0036(11) 0.0033(12) C144 0.0248(14) 0.0300(14) 0.0216(13) 0.0044(11) -0.0028(11) -0.0005(12) C145 0.0243(14) 0.0281(14) 0.0238(14) 0.0062(11) 0.0034(11) 0.0071(12) C146 0.0249(15) 0.0287(14) 0.0245(14) 0.0012(11) 0.0020(11) 0.0087(12) C147 0.0240(15) 0.0308(15) 0.0207(13) 0.0018(11) -0.0018(11) 0.0033(12) O21 0.0319(11) 0.0271(9) 0.0135(8) -0.0050(7) 0.0024(7) 0.0026(8) N21 0.0224(12) 0.0216(11) 0.017(1) -0.0021(8) 0.0014(8) 0.006(1) C211 0.0275(15) 0.0268(14) 0.0194(13) -0.0081(11) 0.0034(11) 0.0056(12) C212 0.0274(15) 0.0329(15) 0.0201(13) -0.0044(11) 0.0011(11) 0.0036(13) O22 0.0248(11) 0.0392(12) 0.0359(11) -0.0138(9) 0.0044(9) 0.004(1) C21 0.0307(15) 0.0205(13) 0.0159(12) -0.001(1) 0.000(1) 0.0094(12) C22 0.0275(15) 0.0307(14) 0.0172(13) 0.0007(11) 0.0066(11) 0.0021(12) C23 0.0263(15) 0.0265(14) 0.0224(13) -0.0059(11) 0.0010(11) -0.0001(12) C24 0.0286(15) 0.0250(13) 0.0152(12) 0.000(1) 0.001(1) 0.0093(12) C25 0.0333(16) 0.0257(14) 0.0199(13) 0.0012(11) 0.0065(11) 0.0007(12) C26 0.0297(15) 0.0250(14) 0.0221(14) -0.0029(11) 0.0027(11) -0.0014(12) C241 0.0282(15) 0.0238(13) 0.0199(13) 0.0021(11) 0.0030(11) 0.0051(12) C242 0.0308(15) 0.0274(14) 0.0160(13) 0.002(1) 0.0049(11) 0.0054(12) C243 0.0233(14) 0.0244(13) 0.0182(13) 0.000(1) -0.000(1) 0.0079(12) C244 0.0222(14) 0.0261(14) 0.0219(13) -0.0008(11) 0.0046(11) 0.0010(12) C245 0.0222(14) 0.0258(14) 0.0238(14) -0.0014(11) 0.0015(11) 0.0017(12) C246 0.0322(16) 0.0220(13) 0.0228(14) -0.0015(11) 0.0032(11) -0.0020(12) C247 0.0282(15) 0.0232(13) 0.0210(13) 0.003(1) 0.0050(11) 0.0010(12) O31 0.0304(11) 0.029(1) 0.0198(9) -0.0084(8) -0.0028(8) 0.0086(9) N31 0.0273(13) 0.0275(12) 0.0211(11) -0.0047(9) 0.0053(9) 0.0055(11) C311 0.0275(15) 0.0316(15) 0.0242(14) -0.0074(11) -0.0027(11) 0.0047(13) C312 0.0272(15) 0.0271(14) 0.0194(13) -0.0049(11) -0.0007(11) 0.0037(12) O32 0.0334(12) 0.027(1) 0.0311(11) -0.0009(8) -0.0068(9) 0.0026(9) C31 0.0243(14) 0.0205(13) 0.0230(13) -0.002(1) -0.0032(11) 0.0113(12) C32 0.0278(15) 0.0276(14) 0.0230(14) -0.0005(11) 0.0039(11) 0.0073(12) C33 0.0252(15) 0.0264(14) 0.0260(14) -0.0038(11) -0.0002(11) -0.0001(12) C34 0.0299(15) 0.0219(13) 0.0186(13) -0.000(1) -0.0002(11) 0.0072(12) C35 0.0340(16) 0.0264(14) 0.0240(14) 0.0002(11) 0.0057(12) 0.0041(13) C36 0.0295(15) 0.0228(14) 0.0278(14) -0.0031(11) 0.0037(12) -0.0011(12) C341 0.0338(16) 0.0219(13) 0.0242(14) -0.0016(11) -0.0015(12) 0.0032(12) C342 0.0408(18) 0.0244(14) 0.0248(14) -0.0016(11) 0.0033(12) 0.0034(13) C343 0.0335(16) 0.0212(13) 0.0247(14) -0.0026(11) 0.0035(11) 0.0052(12) C344 0.0389(18) 0.0236(14) 0.0285(15) -0.0044(12) 0.0071(12) -0.0014(13) C345 0.0382(17) 0.0223(14) 0.0247(14) 0.0016(11) 0.0090(12) 0.0022(13) C346 0.071(3) 0.0384(18) 0.0236(15) -0.0042(13) 0.0174(15) -0.0129(17) C347 0.060(2) 0.0358(17) 0.0320(17) -0.0074(13) 0.0189(15) -0.0206(16) O41 0.0420(13) 0.0359(11) 0.020(1) -0.0072(8) -0.0016(8) 0.022(1) N41 0.0296(13) 0.0205(11) 0.0170(11) 0.0018(8) -0.0003(9) 0.002(1) C411 0.0351(16) 0.0241(14) 0.0174(13) -0.005(1) -0.0019(11) -0.0019(12) C412 0.0291(15) 0.0301(14) 0.0174(13) 0.0005(11) -0.0008(11) 0.0020(12) O42 0.022(1) 0.023(1) 0.0450(12) 0.0018(9) 0.0036(8) 0.0042(9) C41 0.0299(15) 0.0170(12) 0.0192(13) 0.004(1) 0.004(1) 0.0052(11) C42 0.0265(14) 0.0229(13) 0.0252(13) 0.005(1) 0.0094(11) 0.0068(12) C43 0.0234(14) 0.0222(13) 0.0241(13) 0.005(1) 0.0009(11) 0.0038(11) C44 0.0257(15) 0.0187(13) 0.0202(13) 0.006(1) 0.0014(11) -0.0016(11) C45 0.0273(15) 0.0235(13) 0.0201(13) -0.000(1) 0.0077(11) 0.0046(12) C46 0.0227(14) 0.0218(13) 0.0219(13) 0.000(1) 0.003(1) 0.0043(11) C441 0.0304(15) 0.0267(14) 0.0194(13) 0.0046(11) -0.0005(11) 0.0022(12) C442 0.0258(15) 0.0309(15) 0.0234(14) 0.0040(11) 0.0001(11) 0.0020(13) C443 0.0303(15) 0.0231(13) 0.0188(13) 0.003(1) -0.0000(11) 0.0016(12) C444 0.0255(14) 0.0264(14) 0.0232(14) 0.0009(11) -0.0020(11) 0.0031(12) C445 0.0261(15) 0.0239(13) 0.0251(14) 0.0018(11) 0.0011(11) 0.0051(12) C446 0.0312(16) 0.0301(15) 0.0242(14) 0.0018(11) 0.0044(11) 0.0066(13) C447 0.0268(15) 0.0284(14) 0.0232(14) 0.0045(11) -0.0025(11) 0.0043(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 . H101 . 0.898(18) no O1 . H102 . 0.901(18) no O2 . H201 . 0.903(18) no O2 . H202 . 0.904(18) no O3 . H301 . 0.923(18) no O3 . H302 . 0.953(18) no O11 . C11 . 1.351(3) yes O11 . H11 . 0.876(18) no N11 . C111 . 1.485(3) yes N11 . C145 . 1.355(4) yes N11 . C147 . 1.343(4) yes C111 . C112 . 1.511(4) yes C111 . H1111 . 0.960(3) no C111 . H1112 . 0.961(3) no C112 . O12 . 1.415(4) yes C112 . H1121 . 0.960(3) no C112 . H1122 . 0.959(3) no O12 . H12 . 0.879(18) no C11 . C12 . 1.394(4) yes C11 . C16 . 1.403(4) yes C12 . C13 . 1.385(4) yes C12 . H121 . 0.961(3) no C13 . C14 . 1.404(4) yes C13 . H131 . 0.960(3) no C14 . C15 . 1.405(4) yes C14 . C141 . 1.456(4) yes C15 . C16 . 1.384(4) yes C15 . H151 . 0.959(3) no C16 . H161 . 0.960(3) no C141 . C142 . 1.341(4) yes C141 . H1411 . 0.960(3) no C142 . C143 . 1.459(4) yes C142 . H1421 . 0.960(3) no C143 . C144 . 1.399(4) yes C143 . C146 . 1.405(4) yes C144 . C145 . 1.367(4) yes C144 . H1441 . 0.960(3) no C145 . H1451 . 0.959(3) no C146 . C147 . 1.374(4) yes C146 . H1461 . 0.960(3) no C147 . H1471 . 0.959(3) no O21 . C21 . 1.345(3) yes N21 . C211 . 1.489(3) yes N21 . C245 . 1.348(3) yes N21 . C247 . 1.350(3) yes C211 . C212 . 1.509(4) yes C211 . H2111 . 0.958(3) no C211 . H2112 . 0.960(3) no C212 . O22 . 1.409(4) yes C212 . H2121 . 0.959(3) no C212 . H2122 . 0.960(3) no O22 . H22 . 0.869(18) no C21 . C22 . 1.403(4) yes C21 . C26 . 1.398(4) yes C22 . C23 . 1.382(4) yes C22 . H221 . 0.962(3) no C23 . C24 . 1.413(4) yes C23 . H231 . 0.961(3) no C24 . C25 . 1.396(4) yes C24 . C241 . 1.449(4) yes C25 . C26 . 1.383(4) yes C25 . H251 . 0.961(3) no C26 . H261 . 0.959(3) no C241 . C242 . 1.343(4) yes C241 . H2411 . 0.959(3) no C242 . C243 . 1.456(4) yes C242 . H2421 . 0.961(3) no C243 . C244 . 1.406(4) yes C243 . C246 . 1.409(4) yes C244 . C245 . 1.375(4) yes C244 . H2441 . 0.960(3) no C245 . H2451 . 0.960(3) no C246 . C247 . 1.360(4) yes C246 . H2461 . 0.959(3) no C247 . H2471 . 0.959(3) no O31 . C31 . 1.335(3) yes N31 . C311 . 1.483(3) yes N31 . C345 . 1.341(4) yes N31 . C347 . 1.346(4) yes C311 . C312 . 1.500(4) yes C311 . H3111 . 0.959(3) no C311 . H3112 . 0.961(3) no C312 . O32 . 1.411(3) yes C312 . H3121 . 0.961(2) no C312 . H3122 . 0.962(3) no O32 . H32 . 0.872(18) no C31 . C32 . 1.393(4) yes C31 . C36 . 1.410(4) yes C32 . C33 . 1.380(4) yes C32 . H321 . 0.959(3) no C33 . C34 . 1.410(4) yes C33 . H331 . 0.959(3) no C34 . C35 . 1.394(4) yes C34 . C341 . 1.448(4) yes C35 . C36 . 1.380(4) yes C35 . H351 . 0.960(3) no C36 . H361 . 0.959(3) no C341 . C342 . 1.348(4) yes C341 . H3411 . 0.960(3) no C342 . C343 . 1.451(4) yes C342 . H3421 . 0.959(3) no C343 . C344 . 1.411(4) yes C343 . C346 . 1.385(4) yes C344 . C345 . 1.365(4) yes C344 . H3441 . 0.960(3) no C345 . H3451 . 0.962(3) no C346 . C347 . 1.363(5) yes C346 . H3461 . 0.959(3) no C347 . H3471 . 0.960(3) no O41 . C41 . 1.352(3) yes O41 . H41 . 0.864(18) no N41 . C411 . 1.485(3) yes N41 . C445 . 1.342(4) yes N41 . C447 . 1.358(4) yes C411 . C412 . 1.514(4) yes C411 . H4111 . 0.960(3) no C411 . H4112 . 0.961(3) no C412 . O42 . 1.404(3) yes C412 . H4121 . 0.959(3) no C412 . H4122 . 0.961(3) no O42 . H42 . 0.868(18) no C41 . C42 . 1.390(4) yes C41 . C46 . 1.398(4) yes C42 . C43 . 1.374(4) yes C42 . H421 . 0.960(3) no C43 . C44 . 1.403(4) yes C43 . H431 . 0.960(3) no C44 . C45 . 1.396(4) yes C44 . C441 . 1.458(4) yes C45 . C46 . 1.383(4) yes C45 . H451 . 0.960(3) no C46 . H461 . 0.960(3) no C441 . C442 . 1.342(4) yes C441 . H4411 . 0.960(3) no C442 . C443 . 1.447(4) yes C442 . H4421 . 0.961(3) no C443 . C444 . 1.397(4) yes C443 . C446 . 1.401(4) yes C444 . C445 . 1.365(4) yes C444 . H4441 . 0.960(3) no C445 . H4451 . 0.960(3) no C446 . C447 . 1.374(4) yes C446 . H4461 . 0.960(3) no C447 . H4471 . 0.960(3) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag H101 . O1 . H102 . 99.8(1) no H201 . O2 . H202 . 99.8(1) no H301 . O3 . H302 . 99.8(1) no C11 . O11 . H11 . 108.1(1) no C111 . N11 . C145 . 119.9(2) yes C111 . N11 . C147 . 120.3(2) yes C145 . N11 . C147 . 119.8(2) yes N11 . C111 . C112 . 111.6(2) yes N11 . C111 . H1111 . 109.1(3) no C112 . C111 . H1111 . 109.0(2) no N11 . C111 . H1112 . 108.9(2) no C112 . C111 . H1112 . 108.9(3) no H1111 . C111 . H1112 . 109.4(3) no C111 . C112 . O12 . 109.3(2) yes C111 . C112 . H1121 . 109.6(2) no O12 . C112 . H1121 . 109.3(2) no C111 . C112 . H1122 . 109.6(2) no O12 . C112 . H1122 . 109.4(2) no H1121 . C112 . H1122 . 109.6(3) no C112 . O12 . H12 . 108.1(1) no O11 . C11 . C12 . 119.0(2) yes O11 . C11 . C16 . 122.0(2) yes C12 . C11 . C16 . 118.9(2) yes C11 . C12 . C13 . 120.6(3) yes C11 . C12 . H121 . 119.7(3) no C13 . C12 . H121 . 119.7(3) no C12 . C13 . C14 . 121.1(3) yes C12 . C13 . H131 . 119.4(3) no C14 . C13 . H131 . 119.5(3) no C13 . C14 . C15 . 117.8(2) yes C13 . C14 . C141 . 118.0(3) yes C15 . C14 . C141 . 124.2(3) yes C14 . C15 . C16 . 121.3(2) yes C14 . C15 . H151 . 119.4(3) no C16 . C15 . H151 . 119.4(3) no C11 . C16 . C15 . 120.3(3) yes C11 . C16 . H161 . 119.9(3) no C15 . C16 . H161 . 119.9(3) no C14 . C141 . C142 . 127.3(3) yes C14 . C141 . H1411 . 116.3(3) no C142 . C141 . H1411 . 116.4(3) no C141 . C142 . C143 . 123.4(3) yes C141 . C142 . H1421 . 118.3(3) no C143 . C142 . H1421 . 118.3(3) no C142 . C143 . C144 . 125.4(2) yes C142 . C143 . C146 . 118.6(3) yes C144 . C143 . C146 . 115.9(2) yes C143 . C144 . C145 . 121.0(3) yes C143 . C144 . H1441 . 119.7(3) no C145 . C144 . H1441 . 119.3(3) no N11 . C145 . C144 . 121.3(3) yes N11 . C145 . H1451 . 119.4(3) no C144 . C145 . H1451 . 119.3(3) no C143 . C146 . C147 . 121.2(3) yes C143 . C146 . H1461 . 119.5(3) no C147 . C146 . H1461 . 119.3(3) no N11 . C147 . C146 . 120.8(2) yes N11 . C147 . H1471 . 119.6(3) no C146 . C147 . H1471 . 119.6(3) no C211 . N21 . C245 . 120.2(2) yes C211 . N21 . C247 . 119.6(2) yes C245 . N21 . C247 . 120.1(2) yes N21 . C211 . C212 . 111.5(2) yes N21 . C211 . H2111 . 109.0(2) no C212 . C211 . H2111 . 108.9(2) no N21 . C211 . H2112 . 108.9(2) no C212 . C211 . H2112 . 108.8(2) no H2111 . C211 . H2112 . 109.6(3) no C211 . C212 . O22 . 110.6(2) yes C211 . C212 . H2121 . 109.2(2) no O22 . C212 . H2121 . 109.3(3) no C211 . C212 . H2122 . 109.1(3) no O22 . C212 . H2122 . 109.1(2) no H2121 . C212 . H2122 . 109.5(3) no C212 . O22 . H22 . 108.1(1) no O21 . C21 . C22 . 121.9(2) yes O21 . C21 . C26 . 120.0(2) yes C22 . C21 . C26 . 118.1(2) yes C21 . C22 . C23 . 120.9(2) yes C21 . C22 . H221 . 119.5(2) no C23 . C22 . H221 . 119.6(3) no C22 . C23 . C24 . 121.3(2) yes C22 . C23 . H231 . 119.3(3) no C24 . C23 . H231 . 119.4(3) no C23 . C24 . C25 . 116.9(2) yes C23 . C24 . C241 . 123.4(2) yes C25 . C24 . C241 . 119.7(2) yes C24 . C25 . C26 . 122.2(2) yes C24 . C25 . H251 . 118.9(3) no C26 . C25 . H251 . 118.9(3) no C21 . C26 . C25 . 120.6(2) yes C21 . C26 . H261 . 119.6(3) no C25 . C26 . H261 . 119.8(3) no C24 . C241 . C242 . 127.1(2) yes C24 . C241 . H2411 . 116.5(3) no C242 . C241 . H2411 . 116.5(3) no C241 . C242 . C243 . 125.6(2) yes C241 . C242 . H2421 . 117.3(2) no C243 . C242 . H2421 . 117.1(3) no C242 . C243 . C244 . 119.5(2) yes C242 . C243 . C246 . 124.1(2) yes C244 . C243 . C246 . 116.3(2) yes C243 . C244 . C245 . 120.7(2) yes C243 . C244 . H2441 . 119.5(2) no C245 . C244 . H2441 . 119.8(3) no N21 . C245 . C244 . 120.8(2) yes N21 . C245 . H2451 . 119.7(2) no C244 . C245 . H2451 . 119.6(3) no C243 . C246 . C247 . 120.7(2) yes C243 . C246 . H2461 . 119.8(3) no C247 . C246 . H2461 . 119.5(3) no N21 . C247 . C246 . 121.3(2) yes N21 . C247 . H2471 . 119.3(2) no C246 . C247 . H2471 . 119.3(3) no C311 . N31 . C345 . 120.3(2) yes C311 . N31 . C347 . 120.0(2) yes C345 . N31 . C347 . 119.6(2) yes N31 . C311 . C312 . 111.1(2) yes N31 . C311 . H3111 . 109.0(2) no C312 . C311 . H3111 . 109.1(3) no N31 . C311 . H3112 . 109.0(2) no C312 . C311 . H3112 . 109.1(2) no H3111 . C311 . H3112 . 109.5(3) no C311 . C312 . O32 . 112.3(2) yes C311 . C312 . H3121 . 108.8(3) no O32 . C312 . H3121 . 108.9(2) no C311 . C312 . H3122 . 108.8(2) no O32 . C312 . H3122 . 108.7(2) no H3121 . C312 . H3122 . 109.2(3) no C312 . O32 . H32 . 108.1(1) no O31 . C31 . C32 . 121.5(2) yes O31 . C31 . C36 . 120.4(2) yes C32 . C31 . C36 . 118.1(2) yes C31 . C32 . C33 . 121.1(2) yes C31 . C32 . H321 . 119.4(3) no C33 . C32 . H321 . 119.5(3) no C32 . C33 . C34 . 121.2(2) yes C32 . C33 . H331 . 119.3(3) no C34 . C33 . H331 . 119.5(3) no C33 . C34 . C35 . 117.3(2) yes C33 . C34 . C341 . 118.2(2) yes C35 . C34 . C341 . 124.4(2) yes C34 . C35 . C36 . 121.9(3) yes C34 . C35 . H351 . 119.1(3) no C36 . C35 . H351 . 119.0(3) no C31 . C36 . C35 . 120.4(2) yes C31 . C36 . H361 . 119.7(3) no C35 . C36 . H361 . 119.9(3) no C34 . C341 . C342 . 127.1(3) yes C34 . C341 . H3411 . 116.4(3) no C342 . C341 . H3411 . 116.5(3) no C341 . C342 . C343 . 122.3(3) yes C341 . C342 . H3421 . 118.8(3) no C343 . C342 . H3421 . 118.9(3) no C342 . C343 . C344 . 119.3(2) yes C342 . C343 . C346 . 124.1(3) yes C344 . C343 . C346 . 116.6(2) yes C343 . C344 . C345 . 120.3(3) yes C343 . C344 . H3441 . 120.0(3) no C345 . C344 . H3441 . 119.8(3) no N31 . C345 . C344 . 121.1(2) yes N31 . C345 . H3451 . 119.6(3) no C344 . C345 . H3451 . 119.4(3) no C343 . C346 . C347 . 120.5(3) yes C343 . C346 . H3461 . 119.8(3) no C347 . C346 . H3461 . 119.8(3) no N31 . C347 . C346 . 121.5(3) yes N31 . C347 . H3471 . 119.4(3) no C346 . C347 . H3471 . 119.1(3) no C41 . O41 . H41 . 108.1(1) no C411 . N41 . C445 . 119.7(2) yes C411 . N41 . C447 . 119.7(2) yes C445 . N41 . C447 . 120.4(2) yes N41 . C411 . C412 . 109.3(2) yes N41 . C411 . H4111 . 109.5(2) no C412 . C411 . H4111 . 109.5(2) no N41 . C411 . H4112 . 109.5(2) no C412 . C411 . H4112 . 109.6(3) no H4111 . C411 . H4112 . 109.4(3) no C411 . C412 . O42 . 109.5(2) yes C411 . C412 . H4121 . 109.5(2) no O42 . C412 . H4121 . 109.5(2) no C411 . C412 . H4122 . 109.4(2) no O42 . C412 . H4122 . 109.5(2) no H4121 . C412 . H4122 . 109.4(3) no C412 . O42 . H42 . 108.1(1) no O41 . C41 . C42 . 118.3(2) yes O41 . C41 . C46 . 122.3(2) yes C42 . C41 . C46 . 119.4(2) yes C41 . C42 . C43 . 120.6(2) yes C41 . C42 . H421 . 119.7(3) no C43 . C42 . H421 . 119.8(3) no C42 . C43 . C44 . 120.9(2) yes C42 . C43 . H431 . 119.6(3) no C44 . C43 . H431 . 119.6(3) no C43 . C44 . C45 . 118.1(2) yes C43 . C44 . C441 . 118.9(2) yes C45 . C44 . C441 . 122.9(3) yes C44 . C45 . C46 . 121.3(2) yes C44 . C45 . H451 . 119.3(3) no C46 . C45 . H451 . 119.4(3) no C41 . C46 . C45 . 119.7(2) yes C41 . C46 . H461 . 120.1(2) no C45 . C46 . H461 . 120.3(3) no C44 . C441 . C442 . 125.3(3) yes C44 . C441 . H4411 . 117.3(3) no C442 . C441 . H4411 . 117.4(3) no C441 . C442 . C443 . 125.2(3) yes C441 . C442 . H4421 . 117.4(3) no C443 . C442 . H4421 . 117.4(3) no C442 . C443 . C444 . 118.0(2) yes C442 . C443 . C446 . 125.5(3) yes C444 . C443 . C446 . 116.5(2) yes C443 . C444 . C445 . 121.2(3) yes C443 . C444 . H4441 . 119.4(3) no C445 . C444 . H4441 . 119.4(3) no N41 . C445 . C444 . 120.7(3) yes N41 . C445 . H4451 . 119.7(3) no C444 . C445 . H4451 . 119.6(3) no C443 . C446 . C447 . 120.7(3) yes C443 . C446 . H4461 . 119.7(3) no C447 . C446 . H4461 . 119.6(3) no N41 . C447 . C446 . 120.3(3) yes N41 . C447 . H4471 . 119.8(3) no C446 . C447 . H4471 . 119.9(3) no #====END