# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global #TrackingRef '- crystal data Kuhlmann.cif' #============================================================================ _journal_coden_Cambridge 182 # 0. AUDIT DETAILS _audit_creation_date '2009-03-19 09:01:46' _audit_creation_method ; PLATON option (version :: 170209) SHELXL97-2 & Manual Editing ; _audit_update_record ; ? 2010-04-07 # Formatted by publCIF ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; Drs. A. Meetsma ; _publ_contact_author_address # Address of author for correspondence ; Crystal Structure Center, Chemical Physics, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; _publ_contact_author_email A.Meetsma@rug.nl _publ_contact_author_fax '+31 50 3634441' _publ_contact_author_phone '+31 50 3634368' _publ_requested_journal 'Chemical Communications / RCS' # Publication choise FI, CI or EI for Inorganic # FM, CM or EM for Metal-organic # FO, CO or EO for Organic _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission : 2010-04-07 09:01:46 Consider this CIF submission for deposition of the X-ray structure of a manuscript to be submitted to : Chemical Communications / RCS (Our Compound_Identification_Code : q1549) ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Improving the compatibility of Fullerene Acceptors with Fluorene-Containing Donor-Polymers in Organic Photovoltaic Devices ; _publ_section_title_footnote . # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name 'Jan-Carlos Kuhlmann' 'de Bruyn, Paul' 'Ricardo K. M. Bouwer' 'Auke Meetsma' 'Paul W. M. Blom' 'Jan C. Hummelen' loop_ _publ_author_address ; Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands. Fax: +31 50 363 8751; Tel: +31 50 363 5553; E-mail: j.c.hummelen@rug.nl ; ; Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands. ; ; Dutch Polymer Institute, P.O. Box 902, 5600 AX Eindhoven, The Netherlands ; #=============================================================================== # 4. TEXT _publ_section_synopsis . _publ_section_abstract ; (type here to add abstract) ; # Insert blank lines between paragraphs _publ_section_comment ; (type here to add) ; _publ_section_exptl_prep ; ; _publ_section_exptl_refinement ; The hydrogen atoms were generated by geometrical considerations, constrained to idealized geometries, and allowed to ride on the carrier atom with an isotropic displacement parameter related to the equivalent displacement parameter of their carrier atoms, with U~iso~(H) = 1.2U~eq~(C) or 1.5U~eq~(methyl C). The methyl-groups were refined as rigid groups, which were allowed to rotate freely. Assigned values of bond distances: secondary C---H~2~ = 0.99 \%A, methyl C---H~3~ = 0.98 \%A and aromatic C---H = 0.95 \%A. N---H = 0.86 \%A. ; _publ_section_related_literature ; ; # Insert blank lines between references _publ_section_references ; Bruker, (2007). SMART (Version 5.632), SAINT-Plus (Version 7.46a) and SADABS (Version 2.10). Bruker AXS Inc., Madison, Wisconsin, USA. Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). SIR2004. An improved tool for crystal structure determination and refinement. J. Appl. Cryst. 38, 381-388. Meetsma, A. (2009). Extended version of the program PLUTO. University of Groningen, The Netherlands. (unpublished). Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122. Spek, A. L. (2003). J. Appl. Cryst.36, 7--13. ; _publ_section_figure_captions ; Fig. 1. Perspective PLUTO drawings of the molecule illustrating the configuration and the adopted numbering scheme. Fig. 2. Molecular packing viewed down unit cell axes. Fig. 3. Perspective ORTEP drawing of the title compound. Displacement ellipsoids for non-H atoms are represented at the 40% probability level. The H-atoms have been omitted to improve clarity. Fig. 4. Perspective PLUTO drawing showing N---H...O hydrogen bonds shown as dashed lines. ; _publ_section_acknowledgements ; ? ; #=============================================================================== data_compound _database_code_depnum_ccdc_archive 'CCDC 776856' # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H50 N2 O4 S' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C38 H50 N2 O4 S' _chemical_formula_iupac ? _chemical_formula_weight 630.89 _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' O O 0.0106 0.0060 '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' 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' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M '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 11.464(3) _cell_length_b 12.033(3) _cell_length_c 14.111(4) _cell_angle_alpha 83.464(4) _cell_angle_beta 81.891(4) _cell_angle_gamma 69.071(3) _cell_volume 1795.7(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(1) _cell_measurement_reflns_used 3703 _cell_measurement_theta_min 2.92 _cell_measurement_theta_max 25.45 _cell_special_details ; The final unit cell was obtained from the xyz centroids of 3703 reflections after integration using the SAINTPLUS software package (Bruker, 2007). Reduced cell calculations did not indicate any higher metric lattice symmetry and examination of the final atomic coordinates of the structure did not yield extra symmetry elements (Spek, 1988; Le Page 1987, 1988) ; _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.48 _exptl_crystal_size_min 0.44 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.167 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 680 _exptl_absorpt_coefficient_mu 0.130 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS, (Bruker, 2007))' _exptl_absorpt_correction_T_min 0.9221 _exptl_absorpt_correction_T_max 0.9843 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 293(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine focus sealed Siemens Mo tube ' _diffrn_radiation_monochromator 'parallel mounted graphite' _diffrn_radiation_detector ; CCD area-detector ; _diffrn_measurement_device_type ; Bruker Smart Apex; CCD area detector ; _diffrn_measurement_method '\f and \w scans' _diffrn_special_details ; Crystal into the cold nitrogen stream of the low-temparature unit (KRYOFLEX, (Bruker, 2007)). ; _diffrn_detector_area_resol_mean 66.06 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% 0 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 13180 _diffrn_reflns_av_R_equivalents 0.0233 _diffrn_reflns_av_sigmaI/netI 0.0362 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.77 _diffrn_reflns_theta_max 25.35 _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.981 _diffrn_reflns_reduction_process ; Intensity data were corrected for Lorentz and polarization effects, decay and absorption and reduced to F~o~^2^ using SAINT-Plus & SADABS (Bruker, 2007). ; # number of unique reflections _reflns_number_total 6447 _reflns_number_gt 4195 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART (Bruker, 2007)' _computing_cell_refinement 'SAINT-Plus (Bruker, 2007)' _computing_data_reduction 'SAINT-Plus (Bruker, 2007)' _computing_structure_solution ; SIR2004 (Burla et al., 2005) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ; PLATON (Spek, 2003) PLUTO (Meetsma, 2009) ; _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+0.1255P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _chemical_absolute_configuration . _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6447 _refine_ls_number_parameters 410 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0884 _refine_ls_R_factor_gt 0.0563 _refine_ls_wR_factor_ref 0.1688 _refine_ls_wR_factor_gt 0.1474 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.354 _refine_diff_density_min -0.266 _refine_diff_density_rms 0.044 #_vrn_publ_code_void_volume 22.4 #_vrn_publ_code_number_frames 1800 #_vrn_publ_code_frame_time_sec 10.0 #_vrn_publ_code_meas_time_hour 7.9 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 _atom_site_calc_flag _atom_site_refinement_flags S1 S Uani -0.05977(6) 0.30629(5) -0.08131(5) 1.000 0.0618(2) . . O1 O Uani -0.12512(17) 0.26435(16) -0.13960(13) 1.000 0.0776(7) . . O2 O Uani -0.12615(16) 0.38629(15) -0.00930(13) 1.000 0.0731(7) . . O3 O Uani 0.10264(19) -0.00286(16) -0.17363(14) 1.000 0.0886(8) . . O4 O Uani 0.17579(19) -0.18417(15) -0.22674(13) 1.000 0.0814(7) . . N1 N Uani 0.03194(18) 0.18260(16) -0.02962(14) 1.000 0.0612(7) . . N2 N Uani 0.10577(17) 0.19336(16) 0.03741(13) 1.000 0.0539(6) . . C1 C Uani 0.0382(2) 0.3697(2) -0.15785(16) 1.000 0.0587(8) . . C2 C Uani 0.1104(3) 0.3105(3) -0.2361(2) 1.000 0.0813(11) . . C3 C Uani 0.1877(3) 0.3584(3) -0.2956(2) 1.000 0.0878(11) . . C4 C Uani 0.1952(3) 0.4680(3) -0.27930(18) 1.000 0.0710(10) . . C5 C Uani 0.1222(3) 0.5259(2) -0.20132(18) 1.000 0.0692(10) . . C6 C Uani 0.0440(2) 0.4784(2) -0.14087(17) 1.000 0.0627(9) . . C7 C Uani 0.2828(3) 0.5188(3) -0.3439(2) 1.000 0.0941(11) . . C8 C Uani 0.1882(2) 0.0959(2) 0.06669(16) 1.000 0.0524(8) . . C9 C Uani 0.2073(2) -0.0248(2) 0.03062(17) 1.000 0.0599(8) . . C10 C Uani 0.2998(2) -0.0498(2) -0.05925(19) 1.000 0.0707(10) . . C11 C Uani 0.2884(3) -0.1470(2) -0.1152(2) 1.000 0.0758(10) . . C12 C Uani 0.1792(3) -0.1021(2) -0.17261(18) 1.000 0.0663(9) . . C13 C Uani 0.0764(3) -0.1483(3) -0.2877(2) 1.000 0.1009(14) . . C14 C Uani 0.2673(2) 0.10373(19) 0.13876(15) 1.000 0.0502(7) . . C15 C Uani 0.3747(2) 0.0069(2) 0.15899(17) 1.000 0.0577(8) . . C16 C Uani 0.4493(2) 0.0080(2) 0.22746(17) 1.000 0.0599(8) . . C17 C Uani 0.4163(2) 0.1085(2) 0.27819(16) 1.000 0.0514(7) . . C18 C Uani 0.3100(2) 0.20840(19) 0.25826(15) 1.000 0.0490(7) . . C19 C Uani 0.2372(2) 0.20610(19) 0.18909(15) 1.000 0.0497(7) . . C20 C Uani 0.4738(2) 0.1341(2) 0.35612(16) 1.000 0.0582(8) . . C21 C Uani 0.5795(3) 0.0656(3) 0.4009(2) 1.000 0.0771(10) . . C22 C Uani 0.6118(3) 0.1123(3) 0.4739(2) 1.000 0.0931(14) . . C23 C Uani 0.5421(3) 0.2242(3) 0.5015(2) 1.000 0.0984(14) . . C24 C Uani 0.4372(3) 0.2945(3) 0.4566(2) 1.000 0.0820(11) . . C25 C Uani 0.4025(2) 0.2482(2) 0.38395(16) 1.000 0.0592(8) . . C26 C Uani 0.2922(2) 0.3068(2) 0.32389(16) 1.000 0.0551(8) . . C27 C Uani 0.3006(2) 0.4225(2) 0.26895(19) 1.000 0.0646(9) . . C28 C Uani 0.4242(2) 0.4156(2) 0.21044(19) 1.000 0.0674(9) . . C29 C Uani 0.4261(3) 0.5361(3) 0.1722(3) 1.000 0.0951(13) . . C30 C Uani 0.5439(3) 0.5447(3) 0.1188(2) 1.000 0.0892(12) . . C31 C Uani 0.5359(4) 0.6716(4) 0.0907(4) 1.000 0.158(2) . . C32 C Uani 0.6373(4) 0.6978(4) 0.0474(4) 1.000 0.147(2) . . C33 C Uani 0.1646(2) 0.3389(2) 0.38675(17) 1.000 0.0636(9) . . C34 C Uani 0.1369(2) 0.2384(2) 0.44851(18) 1.000 0.0677(9) . . C35 C Uani 0.0086(2) 0.2811(3) 0.50618(18) 1.000 0.0716(10) . . C36 C Uani -0.0297(3) 0.1865(3) 0.56768(18) 1.000 0.0739(10) . . C37 C Uani -0.1626(3) 0.2350(3) 0.6188(2) 1.000 0.0877(11) . . C38 C Uani -0.2030(3) 0.1438(3) 0.6814(2) 1.000 0.0970(14) . . H1 H Uiso 0.03445 0.11386 -0.04325 1.000 0.0734 . . H2 H Uiso 0.10631 0.23766 -0.24832 1.000 0.0974 . . H3 H Uiso 0.23606 0.31745 -0.34778 1.000 0.1053 . . H5 H Uiso 0.12575 0.59889 -0.18917 1.000 0.0829 . . H6 H Uiso -0.00473 0.51937 -0.08879 1.000 0.0753 . . H7 H Uiso 0.28816 0.58537 -0.31562 1.000 0.1408 . . H7' H Uiso 0.25129 0.54465 -0.40523 1.000 0.1408 . . H7" H Uiso 0.36467 0.45863 -0.35220 1.000 0.1408 . . H9 H Uiso 0.23805 -0.08701 0.08041 1.000 0.0718 . . H9' H Uiso 0.12721 -0.02607 0.01689 1.000 0.0718 . . H10 H Uiso 0.38457 -0.07452 -0.04142 1.000 0.0849 . . H10' H Uiso 0.28525 0.02310 -0.10044 1.000 0.0849 . . H11 H Uiso 0.36490 -0.17868 -0.15787 1.000 0.0909 . . H11' H Uiso 0.27993 -0.21172 -0.07035 1.000 0.0909 . . H13 H Uiso -0.00308 -0.11737 -0.24963 1.000 0.1510 . . H13' H Uiso 0.07879 -0.21595 -0.31906 1.000 0.1510 . . H13" H Uiso 0.08700 -0.08775 -0.33496 1.000 0.1510 . . H15 H Uiso 0.39672 -0.06082 0.12508 1.000 0.0692 . . H16 H Uiso 0.52044 -0.05768 0.23920 1.000 0.0718 . . H19 H Uiso 0.16766 0.27277 0.17579 1.000 0.0597 . . H21 H Uiso 0.62757 -0.01037 0.38205 1.000 0.0925 . . H22 H Uiso 0.68201 0.06697 0.50466 1.000 0.1119 . . H23 H Uiso 0.56528 0.25376 0.55122 1.000 0.1178 . . H24 H Uiso 0.39115 0.37123 0.47485 1.000 0.0984 . . H27 H Uiso 0.23532 0.45095 0.22605 1.000 0.0776 . . H27' H Uiso 0.28163 0.48210 0.31511 1.000 0.0776 . . H28 H Uiso 0.49216 0.37808 0.25030 1.000 0.0809 . . H28' H Uiso 0.43821 0.36616 0.15729 1.000 0.0809 . . H29 H Uiso 0.36010 0.57014 0.13029 1.000 0.1144 . . H29' H Uiso 0.40427 0.58599 0.22595 1.000 0.1144 . . H30 H Uiso 0.56318 0.50138 0.06140 1.000 0.1069 . . H30' H Uiso 0.61218 0.50710 0.15833 1.000 0.1069 . . H31 H Uiso 0.47017 0.70520 0.04847 1.000 0.1894 . . H31' H Uiso 0.50712 0.71466 0.14848 1.000 0.1894 . . H32 H Uiso 0.69576 0.68572 0.09339 1.000 0.2207 . . H32' H Uiso 0.61084 0.77954 0.02242 1.000 0.2207 . . H32" H Uiso 0.67712 0.64678 -0.00407 1.000 0.2207 . . H33 H Uiso 0.15995 0.39952 0.42840 1.000 0.0764 . . H33' H Uiso 0.09866 0.37435 0.34489 1.000 0.0764 . . H34 H Uiso 0.20084 0.20306 0.49205 1.000 0.0813 . . H34' H Uiso 0.14018 0.17718 0.40793 1.000 0.0813 . . H35 H Uiso 0.00729 0.34097 0.54731 1.000 0.0860 . . H35' H Uiso -0.05389 0.31969 0.46196 1.000 0.0860 . . H36 H Uiso 0.02892 0.15109 0.61520 1.000 0.0887 . . H36' H Uiso -0.02486 0.12414 0.52774 1.000 0.0887 . . H37 H Uiso -0.16738 0.29832 0.65773 1.000 0.1052 . . H37' H Uiso -0.22091 0.26973 0.57099 1.000 0.1052 . . H38 H Uiso -0.19706 0.07994 0.64387 1.000 0.1457 . . H38' H Uiso -0.28828 0.17987 0.70867 1.000 0.1457 . . H38" H Uiso -0.14953 0.11303 0.73192 1.000 0.1457 . . 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 S1 0.0556(4) 0.0555(4) 0.0755(4) -0.0125(3) -0.0232(3) -0.0124(3) O1 0.0719(12) 0.0713(11) 0.0984(13) -0.0092(10) -0.0408(10) -0.0227(9) O2 0.0618(11) 0.0662(11) 0.0849(12) -0.0199(9) -0.0079(9) -0.0100(9) O3 0.0982(15) 0.0633(12) 0.0980(14) -0.0280(10) -0.0390(12) -0.0030(11) O4 0.0981(14) 0.0630(11) 0.0852(12) -0.0222(10) -0.0250(11) -0.0198(10) N1 0.0623(12) 0.0515(11) 0.0750(12) -0.0067(10) -0.0282(10) -0.0176(10) N2 0.0532(11) 0.0533(11) 0.0587(11) -0.0085(9) -0.0162(9) -0.0176(9) C1 0.0619(15) 0.0528(14) 0.0604(14) -0.0094(11) -0.0244(12) -0.0104(12) C2 0.094(2) 0.0732(18) 0.0847(19) -0.0325(16) -0.0072(17) -0.0315(17) C3 0.099(2) 0.094(2) 0.0764(18) -0.0325(17) 0.0017(18) -0.0368(19) C4 0.0767(18) 0.0750(18) 0.0613(15) -0.0020(14) -0.0188(14) -0.0228(15) C5 0.089(2) 0.0544(14) 0.0630(15) -0.0049(13) -0.0174(15) -0.0199(14) C6 0.0721(17) 0.0537(14) 0.0584(14) -0.0103(12) -0.0150(13) -0.0122(13) C7 0.107(2) 0.103(2) 0.0700(18) 0.0019(17) -0.0098(18) -0.036(2) C8 0.0524(13) 0.0488(13) 0.0559(13) -0.0053(10) -0.0075(11) -0.0163(11) C9 0.0579(15) 0.0578(14) 0.0658(14) -0.0031(12) -0.0130(12) -0.0204(12) C10 0.0582(16) 0.0738(17) 0.0795(17) -0.0132(14) -0.0109(14) -0.0185(13) C11 0.0715(18) 0.0660(16) 0.0830(18) -0.0251(14) -0.0122(15) -0.0080(14) C12 0.0725(17) 0.0569(15) 0.0676(15) -0.0161(13) -0.0073(14) -0.0168(14) C13 0.124(3) 0.089(2) 0.097(2) -0.0211(18) -0.048(2) -0.028(2) C14 0.0515(13) 0.0506(12) 0.0502(12) -0.0017(10) -0.0080(10) -0.0193(11) C15 0.0575(14) 0.0474(13) 0.0656(14) -0.0079(11) -0.0104(12) -0.0126(11) C16 0.0534(14) 0.0500(13) 0.0711(15) 0.0007(12) -0.0170(12) -0.0094(11) C17 0.0464(12) 0.0539(13) 0.0549(12) 0.0023(10) -0.0092(10) -0.0192(11) C18 0.0459(12) 0.0495(12) 0.0525(12) -0.0021(10) -0.0062(10) -0.0176(10) C19 0.0461(12) 0.0483(12) 0.0539(12) -0.0022(10) -0.0106(10) -0.0138(10) C20 0.0536(14) 0.0674(16) 0.0591(14) 0.0016(12) -0.0144(12) -0.0263(12) C21 0.0658(17) 0.0847(19) 0.0812(18) 0.0015(15) -0.0283(15) -0.0211(15) C22 0.080(2) 0.109(3) 0.096(2) -0.0018(19) -0.0464(18) -0.0274(19) C23 0.093(2) 0.131(3) 0.088(2) -0.016(2) -0.0409(19) -0.045(2) C24 0.0724(18) 0.098(2) 0.0816(18) -0.0236(16) -0.0175(15) -0.0283(16) C25 0.0554(14) 0.0709(16) 0.0583(14) -0.0063(12) -0.0124(12) -0.0275(13) C26 0.0508(13) 0.0558(13) 0.0608(13) -0.0106(11) -0.0082(11) -0.0181(11) C27 0.0594(15) 0.0573(14) 0.0794(16) -0.0148(13) -0.0076(13) -0.0198(12) C28 0.0614(16) 0.0575(15) 0.0836(17) -0.0021(13) -0.0088(14) -0.0215(12) C29 0.074(2) 0.0640(18) 0.142(3) 0.0144(18) -0.014(2) -0.0230(16) C30 0.087(2) 0.096(2) 0.100(2) 0.0321(18) -0.0351(18) -0.0528(18) C31 0.117(3) 0.116(3) 0.239(5) 0.080(3) -0.027(4) -0.062(3) C32 0.114(3) 0.131(3) 0.206(5) 0.073(3) -0.056(3) -0.064(3) C33 0.0570(15) 0.0696(16) 0.0651(14) -0.0164(13) -0.0050(12) -0.0200(13) C34 0.0608(16) 0.0776(18) 0.0658(15) -0.0118(13) -0.0036(13) -0.0245(14) C35 0.0599(16) 0.0905(19) 0.0652(15) -0.0130(14) -0.0050(13) -0.0253(14) C36 0.0743(18) 0.0874(19) 0.0658(15) -0.0119(15) -0.0038(14) -0.0346(16) C37 0.076(2) 0.100(2) 0.0853(19) -0.0028(17) -0.0006(16) -0.0326(18) C38 0.094(2) 0.122(3) 0.084(2) 0.0011(19) -0.0012(18) -0.054(2) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's 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 S1 O1 1.425(2) . . yes S1 O2 1.4211(19) . . yes S1 N1 1.644(2) . . yes S1 C1 1.759(3) . . yes O3 C12 1.203(3) . . yes O4 C12 1.330(3) . . yes O4 C13 1.437(4) . . yes N1 N2 1.400(3) . . yes N2 C8 1.283(3) . . yes N1 H1 0.8600 . . no C1 C2 1.383(4) . . no C1 C6 1.382(3) . . no C2 C3 1.367(5) . . no C3 C4 1.398(5) . . no C4 C5 1.377(4) . . no C4 C7 1.506(5) . . no C5 C6 1.377(4) . . no C8 C9 1.525(3) . . no C8 C14 1.486(3) . . no C9 C10 1.518(4) . . no C10 C11 1.535(4) . . no C11 C12 1.490(5) . . no C14 C15 1.398(3) . . no C14 C19 1.403(3) . . no C15 C16 1.382(3) . . no C16 C17 1.383(3) . . no C17 C18 1.408(3) . . no C17 C20 1.472(3) . . no C18 C26 1.525(3) . . no C18 C19 1.379(3) . . no C20 C21 1.390(4) . . no C20 C25 1.392(3) . . no C21 C22 1.379(4) . . no C22 C23 1.366(5) . . no C23 C24 1.389(5) . . no C24 C25 1.387(4) . . no C25 C26 1.531(3) . . no C26 C27 1.542(3) . . no C26 C33 1.544(3) . . no C27 C28 1.516(4) . . no C28 C29 1.495(4) . . no C29 C30 1.482(5) . . no C30 C31 1.507(6) . . no C31 C32 1.357(7) . . no C33 C34 1.510(3) . . no C34 C35 1.519(4) . . no C35 C36 1.505(4) . . no C36 C37 1.527(5) . . no C37 C38 1.492(5) . . no C2 H2 0.9300 . . no C3 H3 0.9300 . . no C5 H5 0.9300 . . no C6 H6 0.9300 . . no C7 H7 0.9600 . . no C7 H7' 0.9600 . . no C7 H7" 0.9600 . . no C9 H9 0.9700 . . no C9 H9' 0.9700 . . no C10 H10 0.9700 . . no C10 H10' 0.9700 . . no C11 H11 0.9700 . . no C11 H11' 0.9700 . . no C13 H13 0.9600 . . no C13 H13' 0.9600 . . no C13 H13" 0.9600 . . no C15 H15 0.9300 . . no C16 H16 0.9300 . . no C19 H19 0.9300 . . no C21 H21 0.9300 . . no C22 H22 0.9300 . . no C23 H23 0.9300 . . no C24 H24 0.9300 . . no C27 H27 0.9700 . . no C27 H27' 0.9700 . . no C28 H28 0.9700 . . no C28 H28' 0.9700 . . no C29 H29 0.9700 . . no C29 H29' 0.9700 . . no C30 H30 0.9700 . . no C30 H30' 0.9700 . . no C31 H31 0.9700 . . no C31 H31' 0.9700 . . no C32 H32 0.9600 . . no C32 H32' 0.9600 . . no C32 H32" 0.9600 . . no C33 H33 0.9700 . . no C33 H33' 0.9700 . . no C34 H34 0.9700 . . no C34 H34' 0.9700 . . no C35 H35 0.9700 . . no C35 H35' 0.9700 . . no C36 H36 0.9700 . . no C36 H36' 0.9700 . . no C37 H37 0.9700 . . no C37 H37' 0.9700 . . no C38 H38 0.9600 . . no C38 H38' 0.9600 . . no C38 H38" 0.9600 . . 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 O1 S1 O2 120.88(12) . . . yes O1 S1 N1 103.06(11) . . . yes O1 S1 C1 107.90(11) . . . yes O2 S1 N1 108.60(11) . . . yes O2 S1 C1 108.48(11) . . . yes N1 S1 C1 107.13(11) . . . yes C12 O4 C13 116.7(2) . . . yes S1 N1 N2 117.52(14) . . . yes N1 N2 C8 115.84(18) . . . yes S1 N1 H1 121.00 . . . no N2 N1 H1 121.00 . . . no S1 C1 C2 119.8(2) . . . yes S1 C1 C6 120.80(18) . . . yes C2 C1 C6 119.4(2) . . . no C1 C2 C3 120.3(3) . . . no C2 C3 C4 121.1(3) . . . no C3 C4 C7 120.7(3) . . . no C5 C4 C7 121.5(3) . . . no C3 C4 C5 117.8(3) . . . no C4 C5 C6 121.6(3) . . . no C1 C6 C5 119.8(2) . . . no N2 C8 C9 122.9(2) . . . yes C9 C8 C14 119.80(19) . . . no N2 C8 C14 117.3(2) . . . yes C8 C9 C10 111.62(19) . . . no C9 C10 C11 112.4(2) . . . no C10 C11 C12 112.7(2) . . . no O4 C12 C11 112.3(2) . . . yes O3 C12 O4 122.0(3) . . . yes O3 C12 C11 125.6(2) . . . yes C15 C14 C19 117.9(2) . . . no C8 C14 C15 120.1(2) . . . no C8 C14 C19 122.0(2) . . . no C14 C15 C16 122.5(2) . . . no C15 C16 C17 118.8(2) . . . no C16 C17 C20 131.1(2) . . . no C16 C17 C18 120.1(2) . . . no C18 C17 C20 108.81(19) . . . no C19 C18 C26 129.3(2) . . . no C17 C18 C19 120.3(2) . . . no C17 C18 C26 110.3(2) . . . no C14 C19 C18 120.4(2) . . . no C17 C20 C21 131.1(2) . . . no C17 C20 C25 108.3(2) . . . no C21 C20 C25 120.5(2) . . . no C20 C21 C22 118.8(3) . . . no C21 C22 C23 120.9(3) . . . no C22 C23 C24 121.1(3) . . . no C23 C24 C25 118.8(3) . . . no C20 C25 C24 120.0(2) . . . no C20 C25 C26 111.2(2) . . . no C24 C25 C26 128.9(2) . . . no C18 C26 C25 101.34(18) . . . no C25 C26 C27 110.9(2) . . . no C25 C26 C33 111.80(19) . . . no C27 C26 C33 107.77(19) . . . no C18 C26 C27 113.23(19) . . . no C18 C26 C33 111.8(2) . . . no C26 C27 C28 117.33(19) . . . no C27 C28 C29 112.0(2) . . . no C28 C29 C30 118.3(3) . . . no C29 C30 C31 112.8(3) . . . no C30 C31 C32 121.3(4) . . . no C26 C33 C34 116.92(19) . . . no C33 C34 C35 111.9(2) . . . no C34 C35 C36 115.9(3) . . . no C35 C36 C37 112.8(3) . . . no C36 C37 C38 114.2(3) . . . no C1 C2 H2 120.00 . . . no C3 C2 H2 120.00 . . . no C2 C3 H3 119.00 . . . no C4 C3 H3 119.00 . . . no C4 C5 H5 119.00 . . . no C6 C5 H5 119.00 . . . no C1 C6 H6 120.00 . . . no C5 C6 H6 120.00 . . . no C4 C7 H7 109.00 . . . no C4 C7 H7' 109.00 . . . no C4 C7 H7" 109.00 . . . no H7 C7 H7' 110.00 . . . no H7 C7 H7" 110.00 . . . no H7' C7 H7" 109.00 . . . no C8 C9 H9 109.00 . . . no C8 C9 H9' 109.00 . . . no C10 C9 H9 109.00 . . . no C10 C9 H9' 109.00 . . . no H9 C9 H9' 108.00 . . . no C9 C10 H10 109.00 . . . no C9 C10 H10' 109.00 . . . no C11 C10 H10 109.00 . . . no C11 C10 H10' 109.00 . . . no H10 C10 H10' 108.00 . . . no C10 C11 H11 109.00 . . . no C10 C11 H11' 109.00 . . . no C12 C11 H11 109.00 . . . no C12 C11 H11' 109.00 . . . no H11 C11 H11' 108.00 . . . no O4 C13 H13 109.00 . . . no O4 C13 H13' 109.00 . . . no O4 C13 H13" 110.00 . . . no H13 C13 H13' 109.00 . . . no H13 C13 H13" 110.00 . . . no H13' C13 H13" 110.00 . . . no C14 C15 H15 119.00 . . . no C16 C15 H15 119.00 . . . no C15 C16 H16 121.00 . . . no C17 C16 H16 121.00 . . . no C14 C19 H19 120.00 . . . no C18 C19 H19 120.00 . . . no C20 C21 H21 121.00 . . . no C22 C21 H21 121.00 . . . no C21 C22 H22 119.00 . . . no C23 C22 H22 120.00 . . . no C22 C23 H23 119.00 . . . no C24 C23 H23 119.00 . . . no C23 C24 H24 121.00 . . . no C25 C24 H24 121.00 . . . no C26 C27 H27 108.00 . . . no C26 C27 H27' 108.00 . . . no C28 C27 H27 108.00 . . . no C28 C27 H27' 108.00 . . . no H27 C27 H27' 107.00 . . . no C27 C28 H28 109.00 . . . no C27 C28 H28' 109.00 . . . no C29 C28 H28 109.00 . . . no C29 C28 H28' 109.00 . . . no H28 C28 H28' 108.00 . . . no C28 C29 H29 108.00 . . . no C28 C29 H29' 108.00 . . . no C30 C29 H29 108.00 . . . no C30 C29 H29' 108.00 . . . no H29 C29 H29' 107.00 . . . no C29 C30 H30 109.00 . . . no C29 C30 H30' 109.00 . . . no C31 C30 H30 109.00 . . . no C31 C30 H30' 109.00 . . . no H30 C30 H30' 108.00 . . . no C30 C31 H31 107.00 . . . no C30 C31 H31' 107.00 . . . no C32 C31 H31 107.00 . . . no C32 C31 H31' 107.00 . . . no H31 C31 H31' 107.00 . . . no C31 C32 H32 109.00 . . . no C31 C32 H32' 109.00 . . . no C31 C32 H32" 110.00 . . . no H32 C32 H32' 109.00 . . . no H32 C32 H32" 109.00 . . . no H32' C32 H32" 110.00 . . . no C26 C33 H33 108.00 . . . no C26 C33 H33' 108.00 . . . no C34 C33 H33 108.00 . . . no C34 C33 H33' 108.00 . . . no H33 C33 H33' 107.00 . . . no C33 C34 H34 109.00 . . . no C33 C34 H34' 109.00 . . . no C35 C34 H34 109.00 . . . no C35 C34 H34' 109.00 . . . no H34 C34 H34' 108.00 . . . no C34 C35 H35 108.00 . . . no C34 C35 H35' 108.00 . . . no C36 C35 H35 108.00 . . . no C36 C35 H35' 108.00 . . . no H35 C35 H35' 107.00 . . . no C35 C36 H36 109.00 . . . no C35 C36 H36' 109.00 . . . no C37 C36 H36 109.00 . . . no C37 C36 H36' 109.00 . . . no H36 C36 H36' 108.00 . . . no C36 C37 H37 109.00 . . . no C36 C37 H37' 109.00 . . . no C38 C37 H37 109.00 . . . no C38 C37 H37' 109.00 . . . no H37 C37 H37' 108.00 . . . no C37 C38 H38 109.00 . . . no C37 C38 H38' 109.00 . . . no C37 C38 H38" 109.00 . . . no H38 C38 H38' 110.00 . . . no H38 C38 H38" 109.00 . . . no H38' C38 H38" 109.00 . . . 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 O1 S1 N1 N2 -176.87(17) . . . . no O2 S1 N1 N2 -47.5(2) . . . . no C1 S1 N1 N2 69.45(19) . . . . no O1 S1 C1 C2 -45.5(3) . . . . no O1 S1 C1 C6 134.5(2) . . . . no O2 S1 C1 C2 -178.0(2) . . . . no O2 S1 C1 C6 1.9(2) . . . . no N1 S1 C1 C2 64.9(2) . . . . no N1 S1 C1 C6 -115.2(2) . . . . no C13 O4 C12 O3 0.6(4) . . . . no C13 O4 C12 C11 -177.8(2) . . . . no S1 N1 N2 C8 -170.98(17) . . . . no N1 N2 C8 C9 0.8(3) . . . . no N1 N2 C8 C14 -179.30(19) . . . . no S1 C1 C2 C3 -179.4(2) . . . . no C6 C1 C2 C3 0.6(4) . . . . no S1 C1 C6 C5 179.5(2) . . . . no C2 C1 C6 C5 -0.6(4) . . . . no C1 C2 C3 C4 -0.4(5) . . . . no C2 C3 C4 C5 0.0(5) . . . . no C2 C3 C4 C7 178.6(3) . . . . no C3 C4 C5 C6 0.0(5) . . . . no C7 C4 C5 C6 -178.6(3) . . . . no C4 C5 C6 C1 0.3(4) . . . . no N2 C8 C9 C10 87.9(3) . . . . no C14 C8 C9 C10 -92.0(3) . . . . no N2 C8 C14 C15 -166.9(2) . . . . no N2 C8 C14 C19 13.8(3) . . . . no C9 C8 C14 C15 13.0(3) . . . . no C9 C8 C14 C19 -166.3(2) . . . . no C8 C9 C10 C11 -161.0(2) . . . . no C9 C10 C11 C12 77.9(3) . . . . no C10 C11 C12 O3 -3.3(4) . . . . no C10 C11 C12 O4 175.0(2) . . . . no C8 C14 C15 C16 -177.9(2) . . . . no C19 C14 C15 C16 1.5(4) . . . . no C8 C14 C19 C18 177.4(2) . . . . no C15 C14 C19 C18 -2.0(3) . . . . no C14 C15 C16 C17 0.2(4) . . . . no C15 C16 C17 C18 -1.4(4) . . . . no C15 C16 C17 C20 177.8(2) . . . . no C16 C17 C18 C19 0.9(3) . . . . no C16 C17 C18 C26 179.4(2) . . . . no C20 C17 C18 C19 -178.5(2) . . . . no C20 C17 C18 C26 0.0(3) . . . . no C16 C17 C20 C21 1.2(5) . . . . no C16 C17 C20 C25 -178.8(2) . . . . no C18 C17 C20 C21 -179.6(3) . . . . no C18 C17 C20 C25 0.5(3) . . . . no C17 C18 C19 C14 0.8(3) . . . . no C26 C18 C19 C14 -177.3(2) . . . . no C17 C18 C26 C25 -0.4(2) . . . . no C17 C18 C26 C27 118.4(2) . . . . no C17 C18 C26 C33 -119.6(2) . . . . no C19 C18 C26 C25 177.9(2) . . . . no C19 C18 C26 C27 -63.3(3) . . . . no C19 C18 C26 C33 58.6(3) . . . . no C17 C20 C21 C22 -179.4(3) . . . . no C25 C20 C21 C22 0.6(4) . . . . no C17 C20 C25 C24 -179.7(2) . . . . no C17 C20 C25 C26 -0.8(3) . . . . no C21 C20 C25 C24 0.3(4) . . . . no C21 C20 C25 C26 179.3(2) . . . . no C20 C21 C22 C23 -0.5(5) . . . . no C21 C22 C23 C24 -0.4(5) . . . . no C22 C23 C24 C25 1.2(5) . . . . no C23 C24 C25 C20 -1.2(4) . . . . no C23 C24 C25 C26 -180.0(3) . . . . no C20 C25 C26 C18 0.7(2) . . . . no C20 C25 C26 C27 -119.8(2) . . . . no C20 C25 C26 C33 119.9(2) . . . . no C24 C25 C26 C18 179.6(3) . . . . no C24 C25 C26 C27 59.1(3) . . . . no C24 C25 C26 C33 -61.2(3) . . . . no C18 C26 C27 C28 -62.3(3) . . . . no C25 C26 C27 C28 50.8(3) . . . . no C33 C26 C27 C28 173.5(2) . . . . no C18 C26 C33 C34 55.9(3) . . . . no C25 C26 C33 C34 -57.0(3) . . . . no C27 C26 C33 C34 -179.1(2) . . . . no C26 C27 C28 C29 -172.0(2) . . . . no C27 C28 C29 C30 176.1(3) . . . . no C28 C29 C30 C31 -175.8(3) . . . . no C29 C30 C31 C32 175.2(5) . . . . no C26 C33 C34 C35 -179.6(2) . . . . no C33 C34 C35 C36 178.0(2) . . . . no C34 C35 C36 C37 -176.6(2) . . . . no C35 C36 C37 C38 -179.3(3) . . . . 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 O1 C38 3.417(4) . 1_554 no O2 C6 3.236(3) . 2_565 no O2 N2 2.938(3) . . no O2 C5 3.277(3) . 2_565 no O3 C9 3.224(3) . . no O3 N1 3.007(3) . . no O1 H38" 2.8200 . 1_554 no O1 H9 2.8600 . 2_555 no O1 H2 2.8000 . . no O1 H29 2.7100 . 2_565 no O2 H6 2.5500 . . no O2 H6 2.7600 . 2_565 no O2 H5 2.8300 . 2_565 no O3 H1 2.3200 . . no O3 H9' 2.7200 . . no O3 H10' 2.5900 . . no O3 H13 2.5300 . . no O3 H13" 2.6500 . . no O4 H5 2.8400 . 1_545 no N1 O3 3.007(3) . . no N1 C10 3.346(3) . . no N2 O2 2.938(3) . . no N1 H9' 2.4100 . . no N2 H19 2.5600 . . no C5 O2 3.277(3) . 2_565 no C6 O2 3.236(3) . 2_565 no C9 O3 3.224(3) . . no C10 C15 3.511(4) . . no C10 N1 3.346(3) . . no C15 C10 3.511(4) . . no C15 C38 3.550(4) . 2_556 no C38 O1 3.417(4) . 1_556 no C38 C15 3.550(4) . 2_556 no C4 H30' 3.0900 . 2_665 no C5 H30' 3.0700 . 2_665 no C5 H32 3.0600 . 2_665 no C6 H32 3.0500 . 2_665 no C7 H30' 2.9700 . 2_665 no C8 H13 3.0700 . 2_555 no C9 H1 2.3700 . . no C9 H15 2.5900 . . no C10 H1 2.9700 . . no C10 H15 2.9400 . . no C12 H9' 2.8400 . . no C13 H5 3.0900 . 1_545 no C14 H32' 2.9800 . 2_665 no C15 H10 3.0700 . . no C15 H9 2.6500 . . no C18 H28' 2.9300 . . no C18 H34' 2.7500 . . no C19 H27 3.0400 . . no C19 H33' 3.0300 . . no C24 H28 3.0300 . . no C24 H33 3.0400 . . no C24 H27' 3.0600 . . no C25 H28 2.6400 . . no C25 H34 2.7700 . . no C28 H11 3.0900 . 2_655 no H1 O3 2.3200 . . no H1 C9 2.3700 . . no H1 C10 2.9700 . . no H1 H9' 1.8300 . . no H1 H9' 2.4100 . 2_555 no H2 O1 2.8000 . . no H5 O4 2.8400 . 1_565 no H5 C13 3.0900 . 1_565 no H5 H7 2.3600 . . no H5 O2 2.8300 . 2_565 no H6 O2 2.5500 . . no H6 O2 2.7600 . 2_565 no H6 H6 2.5100 . 2_565 no H7 H5 2.3600 . . no H7 H30' 2.5900 . 2_665 no H7' H35' 2.4500 . 2_565 no H9 C15 2.6500 . . no H9 H15 2.1400 . . no H9 O1 2.8600 . 2_555 no H9' O3 2.7200 . . no H9' N1 2.4100 . . no H9' C12 2.8400 . . no H9' H1 1.8300 . . no H9' H1 2.4100 . 2_555 no H10 C15 3.0700 . . no H10 H15 2.4000 . . no H10' O3 2.5900 . . no H11 C28 3.0900 . 2_655 no H11 H28' 2.5600 . 2_655 no H13 O3 2.5300 . . no H13 C8 3.0700 . 2_555 no H13' H35' 2.5900 . 2_555 no H13" O3 2.6500 . . no H15 C9 2.5900 . . no H15 C10 2.9400 . . no H15 H9 2.1400 . . no H15 H10 2.4000 . . no H15 H31' 2.5500 . 1_545 no H19 N2 2.5600 . . no H23 H37' 2.5800 . 1_655 no H27 C19 3.0400 . . no H27 H29 2.5300 . . no H27 H33' 2.4600 . . no H27' C24 3.0600 . . no H27' H29' 2.3500 . . no H27' H33 2.3400 . . no H27' H37 2.5400 . 2_566 no H28 C24 3.0300 . . no H28 C25 2.6400 . . no H28 H30' 2.5600 . . no H28' C18 2.9300 . . no H28' H11 2.5600 . 2_655 no H29 H27 2.5300 . . no H29 H31 2.4900 . . no H29 O1 2.7100 . 2_565 no H29' H27' 2.3500 . . no H29' H31' 2.3500 . . no H30 H32" 2.5600 . . no H30 H30 2.4200 . 2_665 no H30' H28 2.5600 . . no H30' C4 3.0900 . 2_665 no H30' C5 3.0700 . 2_665 no H30' C7 2.9700 . 2_665 no H30' H7 2.5900 . 2_665 no H31 H29 2.4900 . . no H31' H15 2.5500 . 1_565 no H31' H29' 2.3500 . . no H32 C5 3.0600 . 2_665 no H32 C6 3.0500 . 2_665 no H32' C14 2.9800 . 2_665 no H32" H30 2.5600 . . no H33 C24 3.0400 . . no H33 H27' 2.3400 . . no H33 H35 2.4800 . . no H33' C19 3.0300 . . no H33' H27 2.4600 . . no H33' H35' 2.4500 . . no H34 C25 2.7700 . . no H34' C18 2.7500 . . no H34' H36' 2.5600 . . no H35 H33 2.4800 . . no H35 H37 2.5200 . . no H35' H33' 2.4500 . . no H35' H37' 2.4900 . . no H35' H7' 2.4500 . 2_565 no H35' H13' 2.5900 . 2_555 no H36 H38" 2.5800 . . no H36' H34' 2.5600 . . no H36' H38 2.5500 . . no H37 H35 2.5200 . . no H37 H27' 2.5400 . 2_566 no H37' H23 2.5800 . 1_455 no H37' H35' 2.4900 . . no H38 H36' 2.5500 . . no H38" O1 2.8200 . 1_556 no H38" H36 2.5800 . . 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) # N1 H1 O3 0.8600 2.3200 3.007(3) 137.00 . yes C6 H6 O2 0.9300 2.5500 2.921(3) 104.00 . yes #===END of Crystallographic Information File