# CIF-file generated for XRF06122013a #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Dec 27 10:29:52 2013' _audit_creation_method 'PLATON option' _audit_update_record ; ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; 'Dr. Tejender S. Thakur' ; _publ_contact_author_address # address of author for correspondence ; Molecular and Structural Biology Division CSIR-Central Drug Research Institute Lucknow 226 021 India ; _publ_contact_author_email tejender.thakur@cdri.res.in _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica C' # Publication choise FI, CI or EI for Inorganic # FM, CM or EM for Metal-organic # FO, CO or EO for Organic _publ_requested_category Fo _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission ? Please consider this CIF submission for publication as a Regular Structural Paper in Acta Crystallographica C. ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ; _journal_techeditor_code ? _journal_techeditor_notes ; ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ; _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 _publ_author_footnote _publ_author_address 'Kant, Ruchir.' Molecular and Structural Biology Division CSIR-Central Drug Research Institute Lucknow 226 021 India ; 'Thakur, Tejender S.' Molecular and Structural Biology Division CSIR-Central Drug Research Institute Lucknow 226 021 India ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; # Insert blank lines between references _publ_section_references ; Allen, F.H. (2002). Acta Cryst. B58, 380-388. Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C. Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R. (1999) J. Appl. Cryst. 32, 115-119. Beurskens, P.T., Beurskens, G., de Gelder, R., Garc\'ia-Granda, S., Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF99 Program System, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst. A40, C-410. Boeyens, J.C.A. (1978). J.Cryst.Mol.Struct. 8, 317-320. Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358. Duisenberg, A.J.M. (1992). J. Appl. Cryst. 25, 92-96. Duisenberg, A.J.M., Kroon-Batenburg, L.M.J. & Schreurs, A.M.M. (2003). J. Appl. Cryst. 36, 220-229. Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft, The Netherlands. Flack, H.D. (1983). Acta Cryst. A39, 876-881. Hooft, R.W.W. (1998). Collect Software, Nonius B.V., Delft, The Netherlands. LePage, Y. (1987). J. Appl. Cryst. 20, 264-269. Mackay, A.L. (1984). Acta Cryst. A40, 165-166. Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19, 1014-1018. North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968). Acta Cryst. A24, 351-359. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C.W. Carter & R.M. Sweet, pp. 307-326. London: Academic Press. Sheldrick, G.M. (1986). SHELXS86. University of G\"ottingen, Germany. Sheldrick, G.M. (1993). SHELXL93. University of G\"ottingen, Germany. Sheldrick, G.M. (1997). SHELXS97. University of G\"ottingen, Germany. Sheldrick, G.M. (1997). SHELXL97. University of G\"ottingen, Germany. Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201. Spek, A.L. (1987). Acta Cryst. C43, 1233-1235. Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66. Spek, A.L. (1997). HELENA, Program for Datareduction, Utrecht University, The Netherlands. Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. Wilson, A.J.C. (1992). Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_acknowledgements ; ; _publ_section_figure_captions ; View of the title compound with the atom numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 50% probability level. ; #=============================================================================== data_xrf06122013a #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H21 N O2' # 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 'C16 H21 N O2' _chemical_formula_iupac ? _chemical_formula_weight 259.34 _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 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 Orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 8.912(4) _cell_length_b 17.694(8) _cell_length_c 19.284(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3041(2) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _cell_measurement_reflns_used 4439 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 25.4 _cell_special_details ; ; _exptl_crystal_description 'Block' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.360 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.120 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.133 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.9738 _exptl_absorpt_correction_T_max 0.9912 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 100 _diffrn_source_power 0.0 _diffrn_source_voltage 50.0 _diffrn_source_current 0.6 _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'MicroMax003_Mo' _diffrn_radiation_monochromator 'Confocal' _diffrn_measurement_specimen_support 'Loop' _diffrn_detector 'CCD' _diffrn_measurement_device ; AFC12 (Right): Kappa 3 circle ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (4x4 bin mode) ; _diffrn_detector_area_resol_mean 28.5714 _diffrn_measurement_method 'profile data from \w-scans' _diffrn_reflns_number 24053 _diffrn_reflns_av_R_equivalents 0.0777 _diffrn_reflns_av_sigmaI/netI 0.1152 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.11 _diffrn_reflns_theta_max 25.38 _reflns_number_total 5551 _reflns_number_gt 3686 _reflns_threshold_expression >2sigma(I) _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.38 _diffrn_measured_fraction_theta_full 0.993 _computing_data_collection ; CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) ; _computing_cell_refinement ; CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) ; _computing_data_reduction ; CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _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^)+(0.0935P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment Constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.8(18) _refine_ls_number_reflns 5551 _refine_ls_number_parameters 351 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0852 _refine_ls_R_factor_gt 0.0627 _refine_ls_wR_factor_ref 0.1845 _refine_ls_wR_factor_gt 0.1595 _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_restrained_S_all 0.984 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.372 _refine_diff_density_min -0.344 _refine_diff_density_rms 0.062 #=============================================================================== # 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 O1 O Uani 0.68211 0.14356 0.33867 1.000 0.0195 . . O2 O Uani 0.52031 0.14389 0.18031 1.000 0.0262 . . N1 N Uani 0.60684 0.26421 0.18075 1.000 0.0184 . . C1 C Uani 0.55465 0.00790 0.46179 1.000 0.0215 . . C2 C Uani 0.68678 -0.02010 0.48833 1.000 0.0260 . . C3 C Uani 0.82772 0.00609 0.46484 1.000 0.0225 . . C4 C Uani 0.83257 0.06030 0.41287 1.000 0.0231 . . C5 C Uani 0.69928 0.08760 0.38839 1.000 0.0194 . . C6 C Uani 0.52699 0.15417 0.33121 1.000 0.0194 . . C7 C Uani 0.44972 0.10702 0.37266 1.000 0.0196 . . C8 C Uani 0.55880 0.06356 0.41104 1.000 0.0186 . . C9 C Uani 0.48456 0.21627 0.28403 1.000 0.0217 . . C10 C Uani 0.54021 0.20462 0.20947 1.000 0.0185 . . C11 C Uani 0.66899 0.26592 0.11056 1.000 0.0225 . . C12 C Uani 0.54698 0.25144 0.05715 1.000 0.0377 . . C13 C Uani 0.73687 0.34454 0.10093 1.000 0.0364 . . C14 C Uani 0.79451 0.20666 0.10532 1.000 0.0331 . . C15 C Uani 0.96873 -0.02482 0.49784 1.000 0.0384 . . C16 C Uani 0.28253 0.10094 0.38059 1.000 0.0318 . . O3 O Uani 0.32846 0.40777 0.34559 1.000 0.0218 . . O4 O Uani 0.66154 0.39417 0.26127 1.000 0.0270 . . N2 N Uani 0.66567 0.51320 0.30402 1.000 0.0210 . . C17 C Uani 0.03734 0.27693 0.30471 1.000 0.0257 . . C18 C Uani -0.00535 0.25297 0.37042 1.000 0.0314 . . C19 C Uani 0.06499 0.27814 0.43126 1.000 0.0262 . . C20 C Uani 0.17965 0.33107 0.42565 1.000 0.0234 . . C21 C Uani 0.21932 0.35500 0.36038 1.000 0.0199 . . C22 C Uani 0.33281 0.41312 0.27351 1.000 0.0200 . . C23 C Uani 0.23178 0.36696 0.24359 1.000 0.0219 . . C24 C Uani 0.15364 0.32914 0.29968 1.000 0.0196 . . C25 C Uani 0.44107 0.46971 0.24634 1.000 0.0242 . . C26 C Uani 0.60116 0.45530 0.27157 1.000 0.0189 . . C27 C Uani 0.81781 0.51281 0.33427 1.000 0.0265 . . C28 C Uani 0.83455 0.58801 0.37229 1.000 0.0425 . . C29 C Uani 0.93492 0.50647 0.27602 1.000 0.0397 . . C30 C Uani 0.83336 0.44862 0.38644 1.000 0.0318 . . C31 C Uani 0.01815 0.24775 0.50064 1.000 0.0399 . . C32 C Uani 0.20155 0.35626 0.16732 1.000 0.0311 . . H1 H Uiso 0.46308 -0.01036 0.47774 1.000 0.0258 . . H1A H Uiso 0.61655 0.30620 0.20299 1.000 0.0079 . . H2 H Uiso 0.67897 -0.05906 0.52337 1.000 0.0064 . . H4 H Uiso 0.92356 0.07748 0.39529 1.000 0.0278 . . H9A H Uiso 0.52541 0.26326 0.30178 1.000 0.0260 . . H9B H Uiso 0.37611 0.22092 0.28354 1.000 0.0260 . . H12A H Uiso 0.46969 0.28888 0.06183 1.000 0.0566 . . H12B H Uiso 0.50493 0.20212 0.06444 1.000 0.0566 . . H12C H Uiso 0.58925 0.25416 0.01143 1.000 0.0566 . . H13A H Uiso 0.81377 0.35252 0.13501 1.000 0.0547 . . H13B H Uiso 0.65994 0.38205 0.10637 1.000 0.0547 . . H13C H Uiso 0.77955 0.34843 0.05536 1.000 0.0547 . . H14A H Uiso 0.86909 0.21659 0.14007 1.000 0.0497 . . H14B H Uiso 0.83974 0.20920 0.06020 1.000 0.0497 . . H14C H Uiso 0.75312 0.15717 0.11243 1.000 0.0497 . . H15A H Uiso 0.94234 -0.06181 0.53215 1.000 0.0577 . . H15B H Uiso 1.02321 0.01564 0.51942 1.000 0.0577 . . H15C H Uiso 1.03022 -0.04793 0.46289 1.000 0.0577 . . H16A H Uiso 0.25930 0.06272 0.41425 1.000 0.0477 . . H16B H Uiso 0.23853 0.08761 0.33682 1.000 0.0477 . . H16C H Uiso 0.24288 0.14860 0.39576 1.000 0.0477 . . H2A H Uiso 0.61449 0.55422 0.30766 1.000 0.0252 . . H17 H Uiso -0.01039 0.25863 0.26525 1.000 0.0309 . . H18 H Uiso -0.08406 0.21871 0.37424 1.000 0.0377 . . H20 H Uiso 0.22799 0.34968 0.46483 1.000 0.0281 . . H25A H Uiso 0.40990 0.51978 0.26090 1.000 0.0290 . . H25B H Uiso 0.43952 0.46843 0.19606 1.000 0.0290 . . H28A H Uiso 0.82469 0.62882 0.33981 1.000 0.0637 . . H28B H Uiso 0.93151 0.59032 0.39388 1.000 0.0637 . . H28C H Uiso 0.75798 0.59218 0.40709 1.000 0.0637 . . H29A H Uiso 0.92383 0.45874 0.25292 1.000 0.0596 . . H29B H Uiso 1.03384 0.51002 0.29546 1.000 0.0596 . . H29C H Uiso 0.92023 0.54670 0.24332 1.000 0.0596 . . H30A H Uiso 0.82349 0.40105 0.36292 1.000 0.0477 . . H30B H Uiso 0.75634 0.45300 0.42101 1.000 0.0477 . . H30C H Uiso 0.93003 0.45135 0.40825 1.000 0.0477 . . H31A H Uiso -0.06202 0.21212 0.49456 1.000 0.0598 . . H31B H Uiso -0.01541 0.28861 0.52949 1.000 0.0598 . . H31C H Uiso 0.10194 0.22308 0.52224 1.000 0.0598 . . H32A H Uiso 0.12318 0.31963 0.16127 1.000 0.0467 . . H32B H Uiso 0.29116 0.33883 0.14479 1.000 0.0467 . . H32C H Uiso 0.17107 0.40351 0.14732 1.000 0.0467 . . 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 O1 0.0210 0.0161 0.0214 0.0051 -0.0016 0.0008 O2 0.0317 0.0181 0.0287 -0.0028 0.0030 -0.0072 N1 0.0268 0.0109 0.0176 -0.0021 0.0020 -0.0048 C1 0.0249 0.0205 0.0190 -0.0005 0.0046 -0.0040 C2 0.0422 0.0171 0.0185 0.0012 0.0026 0.0022 C3 0.0275 0.0206 0.0195 -0.0026 -0.0022 0.0076 C4 0.0215 0.0219 0.0260 0.0018 0.0026 -0.0028 C5 0.0274 0.0142 0.0166 0.0033 -0.0022 0.0005 C6 0.0232 0.0148 0.0201 -0.0043 -0.0014 0.0023 C7 0.0227 0.0170 0.0193 -0.0006 0.0045 -0.0011 C8 0.0237 0.0134 0.0188 -0.0026 0.0059 -0.0003 C9 0.0253 0.0152 0.0246 -0.0012 0.0027 0.0000 C10 0.0204 0.0158 0.0193 0.0017 -0.0038 0.0021 C11 0.0289 0.0202 0.0185 0.0002 0.0028 -0.0048 C12 0.0436 0.0489 0.0206 0.0031 -0.0043 0.0000 C13 0.0442 0.0267 0.0385 0.0043 0.0165 -0.0001 C14 0.0352 0.0393 0.0249 -0.0115 0.0074 0.0068 C15 0.0380 0.0440 0.0333 0.0112 -0.0017 0.0102 C16 0.0224 0.0454 0.0276 0.0043 0.0074 0.0050 O3 0.0255 0.0188 0.0212 0.0018 -0.0048 -0.0021 O4 0.0295 0.0145 0.0370 -0.0063 -0.0076 0.0013 N2 0.0171 0.0106 0.0354 -0.0031 -0.0048 0.0030 C17 0.0258 0.0182 0.0332 -0.0048 -0.0070 -0.0029 C18 0.0178 0.0258 0.0506 0.0040 0.0053 -0.0021 C19 0.0247 0.0165 0.0373 -0.0028 0.0099 -0.0011 C20 0.0248 0.0163 0.0291 -0.0030 -0.0007 0.0018 C21 0.0121 0.0174 0.0302 0.0022 0.0026 -0.0011 C22 0.0208 0.0165 0.0227 0.0018 -0.0008 0.0047 C23 0.0226 0.0203 0.0228 -0.0017 -0.0014 0.0025 C24 0.0167 0.0114 0.0308 -0.0024 -0.0020 0.0000 C25 0.0233 0.0224 0.0268 0.0010 -0.0042 -0.0014 C26 0.0198 0.0137 0.0232 0.0004 -0.0017 0.0007 C27 0.0242 0.0207 0.0345 -0.0062 -0.0090 0.0020 C28 0.0313 0.0326 0.0636 -0.0174 -0.0118 0.0008 C29 0.0160 0.0472 0.0559 0.0035 0.0005 -0.0002 C30 0.0375 0.0259 0.0319 -0.0051 -0.0087 0.0079 C31 0.0400 0.0369 0.0427 -0.0074 0.0177 -0.0074 C32 0.0325 0.0308 0.0300 0.0075 -0.0114 -0.0066 #=============================================================================== # 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 O1 C5 1.3868 . . yes O1 C6 1.4025 . . yes O2 C10 1.2258 . . yes O3 C21 1.3780 . . yes O3 C22 1.3937 . . yes O4 C26 1.2244 . . yes N1 C10 1.3309 . . yes N1 C11 1.4628 . . yes N1 H1A 0.8600 . . no N2 C26 1.3311 . . yes N2 C27 1.4761 . . yes N2 H2A 0.8600 . . no C1 C8 1.3889 . . no C1 C2 1.3762 . . no C2 C3 1.4134 . . no C3 C15 1.5110 . . no C3 C4 1.3878 . . no C4 C5 1.3665 . . no C5 C8 1.3925 . . no C6 C9 1.4758 . . no C6 C7 1.3451 . . no C7 C8 1.4437 . . no C7 C16 1.5017 . . no C9 C10 1.5348 . . no C11 C13 1.5282 . . no C11 C14 1.5366 . . no C11 C12 1.5194 . . no C1 H1 0.9300 . . no C2 H2 0.9700 . . no C4 H4 0.9300 . . no C9 H9B 0.9700 . . no C9 H9A 0.9700 . . no C12 H12B 0.9600 . . no C12 H12C 0.9600 . . no C12 H12A 0.9600 . . no C13 H13B 0.9600 . . no C13 H13A 0.9600 . . no C13 H13C 0.9600 . . no C14 H14B 0.9600 . . no C14 H14A 0.9600 . . no C14 H14C 0.9600 . . no C15 H15B 0.9600 . . no C15 H15A 0.9600 . . no C15 H15C 0.9600 . . no C16 H16C 0.9600 . . no C16 H16A 0.9600 . . no C16 H16B 0.9600 . . no C17 C24 1.3917 . . no C17 C18 1.3893 . . no C18 C19 1.4029 . . no C19 C20 1.3903 . . no C19 C31 1.5012 . . no C20 C21 1.3743 . . no C21 C24 1.3865 . . no C22 C23 1.3456 . . no C22 C25 1.4859 . . no C23 C32 1.5072 . . no C23 C24 1.4500 . . no C25 C26 1.5288 . . no C27 C29 1.5373 . . no C27 C30 1.5236 . . no C27 C28 1.5265 . . no C17 H17 0.9300 . . no C18 H18 0.9300 . . no C20 H20 0.9300 . . no C25 H25A 0.9700 . . no C25 H25B 0.9700 . . no C28 H28A 0.9600 . . no C28 H28B 0.9600 . . no C28 H28C 0.9600 . . no C29 H29A 0.9600 . . no C29 H29B 0.9600 . . no C29 H29C 0.9600 . . no C30 H30A 0.9600 . . no C30 H30B 0.9600 . . no C30 H30C 0.9600 . . no C31 H31A 0.9600 . . no C31 H31B 0.9600 . . no C31 H31C 0.9600 . . no C32 H32A 0.9600 . . no C32 H32B 0.9600 . . no C32 H32C 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 C5 O1 C6 105.98 . . . yes C21 O3 C22 105.79 . . . yes C10 N1 C11 124.78 . . . yes C11 N1 H1A 114.00 . . . no C10 N1 H1A 121.00 . . . no C26 N2 C27 125.37 . . . yes C26 N2 H2A 117.00 . . . no C27 N2 H2A 117.00 . . . no C2 C1 C8 119.63 . . . no C1 C2 C3 121.55 . . . no C4 C3 C15 121.89 . . . no C2 C3 C4 119.06 . . . no C2 C3 C15 119.04 . . . no C3 C4 C5 117.82 . . . no O1 C5 C4 125.96 . . . yes C4 C5 C8 124.41 . . . no O1 C5 C8 109.62 . . . yes O1 C6 C7 111.14 . . . yes O1 C6 C9 114.55 . . . yes C7 C6 C9 134.18 . . . no C8 C7 C16 125.29 . . . no C6 C7 C8 106.88 . . . no C6 C7 C16 127.80 . . . no C1 C8 C7 136.13 . . . no C1 C8 C5 117.49 . . . no C5 C8 C7 106.37 . . . no C6 C9 C10 113.25 . . . no O2 C10 C9 120.05 . . . yes O2 C10 N1 124.62 . . . yes N1 C10 C9 115.32 . . . yes C13 C11 C14 108.96 . . . no N1 C11 C12 110.66 . . . yes C12 C11 C13 110.76 . . . no N1 C11 C13 106.33 . . . yes N1 C11 C14 108.80 . . . yes C12 C11 C14 111.18 . . . no C2 C1 H1 120.00 . . . no C8 C1 H1 120.00 . . . no C1 C2 H2 117.00 . . . no C3 C2 H2 121.00 . . . no C5 C4 H4 121.00 . . . no C3 C4 H4 121.00 . . . no C6 C9 H9A 109.00 . . . no C6 C9 H9B 109.00 . . . no C10 C9 H9B 109.00 . . . no H9A C9 H9B 108.00 . . . no C10 C9 H9A 109.00 . . . no H12A C12 H12B 109.00 . . . no C11 C12 H12C 109.00 . . . no C11 C12 H12B 109.00 . . . no H12A C12 H12C 109.00 . . . no H12B C12 H12C 109.00 . . . no C11 C12 H12A 109.00 . . . no C11 C13 H13A 109.00 . . . no H13B C13 H13C 109.00 . . . no C11 C13 H13C 109.00 . . . no H13A C13 H13B 109.00 . . . no C11 C13 H13B 109.00 . . . no H13A C13 H13C 109.00 . . . no C11 C14 H14A 109.00 . . . no C11 C14 H14B 109.00 . . . no H14A C14 H14C 109.00 . . . no C11 C14 H14C 109.00 . . . no H14A C14 H14B 109.00 . . . no H14B C14 H14C 109.00 . . . no C3 C15 H15B 109.00 . . . no C3 C15 H15C 109.00 . . . no H15A C15 H15B 109.00 . . . no C3 C15 H15A 109.00 . . . no H15A C15 H15C 109.00 . . . no H15B C15 H15C 109.00 . . . no H16A C16 H16C 109.00 . . . no C7 C16 H16C 109.00 . . . no H16A C16 H16B 109.00 . . . no C7 C16 H16A 109.00 . . . no C7 C16 H16B 109.00 . . . no H16B C16 H16C 109.00 . . . no C18 C17 C24 118.04 . . . no C17 C18 C19 122.92 . . . no C18 C19 C20 118.51 . . . no C18 C19 C31 120.49 . . . no C20 C19 C31 121.00 . . . no C19 C20 C21 117.89 . . . no C20 C21 C24 124.26 . . . no O3 C21 C20 125.45 . . . yes O3 C21 C24 110.29 . . . yes O3 C22 C23 111.57 . . . yes O3 C22 C25 114.55 . . . yes C23 C22 C25 133.82 . . . no C22 C23 C24 106.36 . . . no C24 C23 C32 125.74 . . . no C22 C23 C32 127.89 . . . no C17 C24 C23 135.72 . . . no C21 C24 C23 105.94 . . . no C17 C24 C21 118.34 . . . no C22 C25 C26 112.42 . . . no O4 C26 C25 120.39 . . . yes O4 C26 N2 124.50 . . . yes N2 C26 C25 115.11 . . . yes N2 C27 C29 109.59 . . . yes N2 C27 C30 110.36 . . . yes C28 C27 C30 108.89 . . . no C29 C27 C30 111.49 . . . no C28 C27 C29 110.38 . . . no N2 C27 C28 105.99 . . . yes C18 C17 H17 121.00 . . . no C24 C17 H17 121.00 . . . no C17 C18 H18 119.00 . . . no C19 C18 H18 119.00 . . . no C19 C20 H20 121.00 . . . no C21 C20 H20 121.00 . . . no C22 C25 H25A 109.00 . . . no C22 C25 H25B 109.00 . . . no C26 C25 H25A 109.00 . . . no C26 C25 H25B 109.00 . . . no H25A C25 H25B 108.00 . . . no C27 C28 H28A 109.00 . . . no C27 C28 H28B 109.00 . . . no C27 C28 H28C 109.00 . . . no H28A C28 H28B 109.00 . . . no H28A C28 H28C 109.00 . . . no H28B C28 H28C 109.00 . . . no C27 C29 H29A 109.00 . . . no C27 C29 H29B 109.00 . . . no C27 C29 H29C 109.00 . . . no H29A C29 H29B 109.00 . . . no H29A C29 H29C 109.00 . . . no H29B C29 H29C 109.00 . . . no C27 C30 H30A 109.00 . . . no C27 C30 H30B 109.00 . . . no C27 C30 H30C 109.00 . . . no H30A C30 H30B 109.00 . . . no H30A C30 H30C 109.00 . . . no H30B C30 H30C 109.00 . . . no C19 C31 H31A 109.00 . . . no C19 C31 H31B 109.00 . . . no C19 C31 H31C 109.00 . . . no H31A C31 H31B 109.00 . . . no H31A C31 H31C 109.00 . . . no H31B C31 H31C 109.00 . . . no C23 C32 H32A 109.00 . . . no C23 C32 H32B 109.00 . . . no C23 C32 H32C 109.00 . . . no H32A C32 H32B 109.00 . . . no H32A C32 H32C 109.00 . . . no H32B C32 H32C 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 C5 O1 C6 C7 -1.04 . . . . no C5 O1 C6 C9 175.46 . . . . no C6 O1 C5 C4 -178.67 . . . . no C6 O1 C5 C8 0.38 . . . . no C21 O3 C22 C25 178.00 . . . . no C22 O3 C21 C20 178.66 . . . . no C22 O3 C21 C24 -1.54 . . . . no C21 O3 C22 C23 0.40 . . . . no C10 N1 C11 C12 61.04 . . . . no C10 N1 C11 C14 -61.39 . . . . no C11 N1 C10 O2 -1.22 . . . . no C11 N1 C10 C9 179.69 . . . . no C10 N1 C11 C13 -178.61 . . . . no C26 N2 C27 C30 -56.17 . . . . no C26 N2 C27 C29 66.97 . . . . no C27 N2 C26 O4 -1.62 . . . . no C26 N2 C27 C28 -173.92 . . . . no C27 N2 C26 C25 178.70 . . . . no C2 C1 C8 C7 -178.36 . . . . no C2 C1 C8 C5 1.14 . . . . no C8 C1 C2 C3 -0.44 . . . . no C1 C2 C3 C4 -1.21 . . . . no C1 C2 C3 C15 177.81 . . . . no C2 C3 C4 C5 2.06 . . . . no C15 C3 C4 C5 -176.93 . . . . no C3 C4 C5 C8 -1.40 . . . . no C3 C4 C5 O1 177.51 . . . . no O1 C5 C8 C1 -179.29 . . . . no C4 C5 C8 C7 179.42 . . . . no O1 C5 C8 C7 0.35 . . . . no C4 C5 C8 C1 -0.23 . . . . no O1 C6 C7 C8 1.25 . . . . no C7 C6 C9 C10 -123.50 . . . . no O1 C6 C9 C10 61.06 . . . . no C9 C6 C7 C8 -174.31 . . . . no O1 C6 C7 C16 179.40 . . . . no C9 C6 C7 C16 3.85 . . . . no C6 C7 C8 C5 -0.97 . . . . no C16 C7 C8 C1 0.36 . . . . no C16 C7 C8 C5 -179.19 . . . . no C6 C7 C8 C1 178.57 . . . . no C6 C9 C10 O2 48.16 . . . . no C6 C9 C10 N1 -132.70 . . . . no C24 C17 C18 C19 -1.03 . . . . no C18 C17 C24 C23 179.09 . . . . no C18 C17 C24 C21 -0.72 . . . . no C17 C18 C19 C31 -177.43 . . . . no C17 C18 C19 C20 1.90 . . . . no C31 C19 C20 C21 178.37 . . . . no C18 C19 C20 C21 -0.96 . . . . no C19 C20 C21 C24 -0.81 . . . . no C19 C20 C21 O3 178.97 . . . . no C20 C21 C24 C17 1.68 . . . . no O3 C21 C24 C23 2.02 . . . . no C20 C21 C24 C23 -178.18 . . . . no O3 C21 C24 C17 -178.12 . . . . no C25 C22 C23 C24 -176.15 . . . . no C25 C22 C23 C32 3.02 . . . . no O3 C22 C25 C26 56.73 . . . . no O3 C22 C23 C24 0.81 . . . . no O3 C22 C23 C32 179.98 . . . . no C23 C22 C25 C26 -126.37 . . . . no C22 C23 C24 C17 178.47 . . . . no C22 C23 C24 C21 -1.70 . . . . no C32 C23 C24 C21 179.10 . . . . no C32 C23 C24 C17 -0.72 . . . . no C22 C25 C26 N2 -124.28 . . . . no C22 C25 C26 O4 56.02 . . . . 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 O2 C25 3.4085 . 4_645 no O2 C12 3.0526 . . no O2 C14 3.0489 . . no O2 N2 2.8610 . 4_645 no O4 C29 3.1568 . . no O4 N1 2.8172 . . no O4 C30 3.0164 . . no O4 C13 3.2837 . . no O1 H18 2.5700 . 1_655 no O2 H14C 2.4600 . . no O2 H12B 2.4600 . . no O2 H2A 2.0000 . 4_645 no O2 H25A 2.5500 . 4_645 no O4 H13A 2.8800 . . no O4 H1A 1.9600 . . no O4 H9A 2.7300 . . no O4 H30A 2.4400 . . no O4 H29A 2.6100 . . no N1 O4 2.8172 . . no N2 O2 2.8610 . 4_655 no C5 C25 3.5589 . 4_645 no C7 C31 3.5980 . 3_556 no C7 C25 3.4808 . 4_645 no C8 C25 3.4596 . 4_645 no C9 C24 3.5745 . . no C9 C23 3.5766 . . no C12 O2 3.0526 . . no C13 O4 3.2837 . . no C14 O2 3.0489 . . no C23 C9 3.5766 . . no C24 C9 3.5745 . . no C25 C7 3.4808 . 4_655 no C25 C8 3.4596 . 4_655 no C25 O2 3.4085 . 4_655 no C25 C5 3.5589 . 4_655 no C29 O4 3.1568 . . no C30 O4 3.0164 . . no C31 C7 3.5980 . 3_456 no C1 H30C 2.8300 . 3_456 no C1 H16A 2.9500 . . no C3 H32C 2.8200 . 4_645 no C3 H20 3.0200 . 3_556 no C4 H20 2.9900 . 3_556 no C4 H32C 3.0100 . 4_645 no C4 H18 2.9900 . 1_655 no C5 H25B 2.9400 . 4_645 no C5 H20 3.0500 . 3_556 no C5 H18 3.0300 . 1_655 no C6 H31B 2.9000 . 3_556 no C6 H25A 3.0200 . 4_645 no C7 H31B 2.6600 . 3_556 no C7 H25B 2.9600 . 4_645 no C8 H25B 2.6600 . 4_645 no C8 H31B 2.9300 . 3_556 no C10 H14C 2.7900 . . no C10 H2A 3.0200 . 4_645 no C10 H12B 2.8100 . . no C12 H14B 3.0000 . 3_455 no C13 H15C 3.0700 . 4_755 no C14 H2 3.0600 . 2_654 no C16 H9B 2.9500 . . no C17 H32A 2.9700 . . no C18 H30A 3.0400 . 1_455 no C18 H16C 2.9200 . . no C19 H16C 2.8700 . . no C20 H30C 3.1000 . 1_455 no C20 H31A 2.8700 . 3_556 no C23 H9B 2.9900 . . no C24 H9B 2.7700 . . no C26 H29A 2.9000 . . no C26 H30A 2.8200 . . no C26 H1A 2.9500 . . no C29 H16B 3.0300 . 4_655 no C30 H1 3.0600 . 3_556 no C32 H25B 2.9600 . . no H1 C30 3.0600 . 3_456 no H1 H30C 2.4500 . 3_456 no H1 H16A 2.5400 . . no H1A C26 2.9500 . . no H1A H9A 2.2100 . . no H1A H13A 2.3400 . . no H1A H13B 2.3300 . . no H1A O4 1.9600 . . no H2 C14 3.0600 . 2_655 no H2 H14C 2.5200 . 2_655 no H2 H15A 2.3500 . . no H2A H25A 2.1200 . . no H2A H28A 2.3700 . . no H2A H28C 2.4000 . . no H2A O2 2.0000 . 4_655 no H2A C10 3.0200 . 4_655 no H4 H18 2.5300 . 1_655 no H9A H1A 2.2100 . . no H9A O4 2.7300 . . no H9B C24 2.7700 . . no H9B C16 2.9500 . . no H9B C23 2.9900 . . no H12A H13B 2.5200 . . no H12A H32B 2.4200 . . no H12B O2 2.4600 . . no H12B C10 2.8100 . . no H12B H14C 2.5300 . . no H12C H13C 2.5300 . . no H12C H14B 2.5500 . . no H13A O4 2.8800 . . no H13A H14A 2.4600 . . no H13A H1A 2.3400 . . no H13B H1A 2.3300 . . no H13B H12A 2.5200 . . no H13C H12C 2.5300 . . no H13C H14B 2.5200 . . no H13C H15C 2.5200 . 4_755 no H14A H13A 2.4600 . . no H14B H12C 2.5500 . . no H14B H13C 2.5200 . . no H14B C12 3.0000 . 3_555 no H14C C10 2.7900 . . no H14C O2 2.4600 . . no H14C H12B 2.5300 . . no H14C H2 2.5200 . 2_654 no H15A H2 2.3500 . . no H15B H30B 2.4400 . 3_556 no H15C C13 3.0700 . 4_745 no H15C H13C 2.5200 . 4_745 no H16A C1 2.9500 . . no H16A H1 2.5400 . . no H16B C29 3.0300 . 4_645 no H16B H29C 2.2200 . 4_645 no H16C C18 2.9200 . . no H16C C19 2.8700 . . no H17 H32A 2.5700 . . no H18 O1 2.5700 . 1_455 no H18 C4 2.9900 . 1_455 no H18 C5 3.0300 . 1_455 no H18 H4 2.5300 . 1_455 no H18 H31A 2.3300 . . no H20 C3 3.0200 . 3_456 no H20 C4 2.9900 . 3_456 no H20 C5 3.0500 . 3_456 no H20 H31A 2.3000 . 3_556 no H25A H2A 2.1200 . . no H25A O2 2.5500 . 4_655 no H25A C6 3.0200 . 4_655 no H25B C32 2.9600 . . no H25B C5 2.9400 . 4_655 no H25B C7 2.9600 . 4_655 no H25B C8 2.6600 . 4_655 no H28A H2A 2.3700 . . no H28A H29C 2.5100 . . no H28B H29B 2.5400 . . no H28B H30C 2.4700 . . no H28C H2A 2.4000 . . no H28C H30B 2.4800 . . no H29A O4 2.6100 . . no H29A C26 2.9000 . . no H29A H30A 2.5200 . . no H29B H28B 2.5400 . . no H29B H30C 2.5800 . . no H29C H28A 2.5100 . . no H29C H16B 2.2200 . 4_655 no H30A O4 2.4400 . . no H30A C18 3.0400 . 1_655 no H30A C26 2.8200 . . no H30A H29A 2.5200 . . no H30B H28C 2.4800 . . no H30B H15B 2.4400 . 3_456 no H30C C20 3.1000 . 1_655 no H30C H28B 2.4700 . . no H30C H29B 2.5800 . . no H30C C1 2.8300 . 3_556 no H30C H1 2.4500 . 3_556 no H31A H18 2.3300 . . no H31A C20 2.8700 . 3_456 no H31A H20 2.3000 . 3_456 no H31B C6 2.9000 . 3_456 no H31B C7 2.6600 . 3_456 no H31B C8 2.9300 . 3_456 no H32A C17 2.9700 . . no H32A H17 2.5700 . . no H32B H12A 2.4200 . . no H32C C3 2.8200 . 4_655 no H32C C4 3.0100 . 4_655 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 H1A O4 0.8600 1.9600 2.8172 172.00 . yes N2 H2A O2 0.8600 2.0000 2.8610 175.00 4_655 yes C12 H12B O2 0.9600 2.4600 3.0526 119.00 . yes C14 H14C O2 0.9600 2.4600 3.0489 119.00 . yes C18 H18 O1 0.9300 2.5700 3.4468 158.00 1_455 yes C25 H25A O2 0.9700 2.5500 3.4085 148.00 4_655 yes C30 H30A O4 0.9600 2.4400 3.0164 119.00 . yes # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; #===END