#------------------------------------------------------------------------------ #$Date: 2025-08-19 15:49:58 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301806 $ #$URL: svn://www.crystallography.net/cod/cif/2/23/89/2238930.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2238930 loop_ _publ_author_name 'Huq, C. A. M. A.' 'Fouzia, S.' 'NizamMohideen, M.' _publ_section_title ; 5-Acetyl-4-(3-hydroxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one--tris(hydroxymethyl)ammonium chloride (2/1) ; _journal_coeditor_code SU2662 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1766 _journal_page_last o1767 _journal_paper_doi 10.1107/S1600536813030559 _journal_volume 69 _journal_year 2013 _chemical_formula_iupac '2C13 H14 N2 O3, C3 H10 N O3 +, Cl -' _chemical_formula_moiety '2(C13 H14 N2 O3), C3 H10 N O3 +, Cl -' _chemical_formula_sum 'C29 H38 Cl N5 O9' _chemical_formula_weight 636.09 _chemical_name_systematic '5-Acetyl-4-(3-hydroxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one--tris(hydroxymethyl)ammonium chloride (2/1)' _space_group_IT_number 33 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 15.7317(7) _cell_length_b 7.2634(12) _cell_length_c 28.8121(3) _cell_measurement_reflns_used 5539 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 22.5 _cell_measurement_theta_min 2.3 _cell_volume 3292.2(6) _computing_cell_refinement 'APEX2 and SAINT (Bruker, 2004)' _computing_data_collection 'APEX2 (Bruker, 2004)' _computing_data_reduction 'SAINT and XPREP (Bruker, 2004)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2008)' _computing_publication_material ; WinGX (Farrugia, 2012) and PLATON (Spek, 2009) ; _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type ; Bruker Kappa APEXII CCD ; _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0382 _diffrn_reflns_av_sigmaI/netI 0.0311 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 27037 _diffrn_reflns_theta_full 24.99 _diffrn_reflns_theta_max 24.99 _diffrn_reflns_theta_min 2.59 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.173 _exptl_absorpt_correction_T_max 0.9662 _exptl_absorpt_correction_T_min 0.9499 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2004)' _exptl_crystal_colour Brown _exptl_crystal_density_diffrn 1.283 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 1344 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.207 _refine_diff_density_min -0.231 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.883 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 489 _refine_ls_number_reflns 5759 _refine_ls_number_restraints 270 _refine_ls_restrained_S_all 0.952 _refine_ls_R_factor_all 0.0636 _refine_ls_R_factor_gt 0.0467 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1275P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1399 _refine_ls_wR_factor_ref 0.1573 _reflns_number_gt 4284 _reflns_number_total 5759 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL AH in Pna21 CELL 0.71073 15.7317 7.2634 28.8121 90.000 90.000 90.000 ZERR 4.00 0.0007 0.0012 0.0003 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SFAC C H N O CL UNIT 116 152 20 36 4 MERG 2 OMIT -3.00 50.00 TWIN SIMU 0.02 0.04 N5 > O9 SADI 0.02 N5 C28 N5 C29 N5 C27 N5' C28' N5' C29' N5' C27' SADI 0.02 C27 C28 C28 C29 C29 C27 C27' C28' C28' C29' C29' C27' SADI 0.02 C27 O7 C28 O8 C29 O9 C27' O7' C28' O8' C29' O9' SADI 0.02 N5 O7 N5 O8 N5 O9 N5' O7' N5' O8' N5' O9' SADI 0.005 C1 O1 C14 O4 SADI 0.02 C12 O3 C23 O6 SADI 0.02 C6 O2 C19 O5 SIMU 0.02 0.04 C27 > O9 C27' > O9' SIMU 0.02 0.04 N5 N5' ISOR 0.015 N5 > O9' SADI 0.01 C4 C8 C15 C21 DFIX 2.10 0.02 H5A H7C DELU O7' C27' DELU O9' C29' DFIX 0.90 0.02 N1 H1A N4 H4A N2 H2A N3 H3A SIMU 0.02 0.04 CL1 CL1' EQIV $1 x, y-1, z HTAB C5 O2_$1 EQIV $2 x, y+1, z HTAB C13 O1_$2 EQIV $3 x+1/2, -y-1/2, z HTAB C18 O1_$3 HTAB C20 O1_$3 HTAB C22 O4_$2 HTAB C24 Cl1' HTAB N1 O4_$2 HTAB N2 O2_$1 HTAB N3 O5_$1 HTAB N4 O1 EQIV $4 -x+5/2, y+1/2, z+1/2 HTAB O3 Cl1_$4 HTAB O3 Cl1'_$4 HTAB O6 Cl1 HTAB O6 Cl1' HTAB C29 O8 FMAP 2 PLAN 20 SIZE 0.20 0.20 0.30 BOND $H ACTA CONF L.S. 11 WGHT 0.127500 BASF 0.31583 FVAR 0.34366 0.41763 0.70950 C1 1 1.148208 -0.006010 0.782677 11.00000 0.04250 0.03436 = 0.04296 0.00597 0.00191 -0.00148 C2 1 1.014766 0.100215 0.816308 11.00000 0.04157 0.02653 = 0.03341 -0.00039 0.00589 -0.00093 C3 1 1.040472 0.283372 0.813036 11.00000 0.03069 0.03316 = 0.04161 -0.00272 0.00307 -0.00676 C4 1 1.134566 0.322649 0.802967 11.00000 0.02494 0.04027 = 0.04416 0.00735 0.00755 -0.01193 AFIX 13 H4 2 1.137408 0.431721 0.783006 11.00000 -1.20000 AFIX 0 C5 1 0.932212 0.023298 0.830956 11.00000 0.04209 0.04947 = 0.07643 0.00843 0.01238 -0.00591 AFIX 137 H5A 2 0.887114 0.100508 0.819776 11.00000 -1.50000 H5B 2 0.930019 0.017671 0.864223 11.00000 -1.50000 H5C 2 0.925787 -0.098333 0.818398 11.00000 -1.50000 AFIX 0 C6 1 0.984348 0.443242 0.817137 11.00000 0.05425 0.02119 = 0.06718 0.00596 0.00687 0.00751 C7 1 0.894378 0.436348 0.823938 11.00000 0.05293 0.04011 = 0.14801 -0.03468 0.00434 0.01407 AFIX 137 H7A 2 0.871820 0.559156 0.823920 11.00000 -1.50000 H7B 2 0.882181 0.378490 0.853145 11.00000 -1.50000 H7C 2 0.868723 0.366770 0.799315 11.00000 -1.50000 AFIX 0 C8 1 1.181137 0.367038 0.847764 11.00000 0.02640 0.02622 = 0.04743 0.00546 0.00983 0.00245 C9 1 1.200238 0.229798 0.880829 11.00000 0.05563 0.02793 = 0.06681 0.00835 -0.00793 0.00575 AFIX 43 H9 2 1.185017 0.107876 0.875526 11.00000 -1.20000 AFIX 0 C10 1 1.241179 0.278253 0.920525 11.00000 0.07528 0.07706 = 0.04842 0.00930 -0.00347 0.00802 AFIX 43 H10 2 1.251125 0.188274 0.942838 11.00000 -1.20000 AFIX 0 C11 1 1.267924 0.451145 0.928873 11.00000 0.04718 0.05399 = 0.03769 -0.00376 -0.00356 -0.00409 AFIX 43 H11 2 1.297734 0.478524 0.955879 11.00000 -1.20000 AFIX 0 C12 1 1.250787 0.585180 0.897312 11.00000 0.05495 0.04549 = 0.04512 -0.00903 0.00363 0.00205 C13 1 1.208056 0.543678 0.856042 11.00000 0.04024 0.03779 = 0.04538 0.00217 0.00398 -0.00952 AFIX 43 H13 2 1.197918 0.635605 0.834267 11.00000 -1.20000 AFIX 0 C14 1 1.347561 -0.498950 0.719413 11.00000 0.02842 0.04491 = 0.03644 0.00990 0.00914 -0.00691 C15 1 1.367051 -0.174865 0.698143 11.00000 0.04274 0.02109 = 0.04843 0.00189 0.00238 -0.00817 AFIX 13 H15 2 1.365103 -0.064702 0.717752 11.00000 -1.20000 AFIX 0 C16 1 1.458649 -0.219335 0.689818 11.00000 0.03120 0.02592 = 0.04432 -0.00378 0.00399 -0.00326 C17 1 1.481699 -0.393405 0.686948 11.00000 0.02308 0.04045 = 0.05055 -0.00134 0.00272 0.00072 C18 1 1.567618 -0.467982 0.672165 11.00000 0.03676 0.03009 = 0.06318 0.00111 0.01339 0.00724 AFIX 137 H18A 2 1.561314 -0.592653 0.661651 11.00000 -1.50000 H18B 2 1.605994 -0.464738 0.698058 11.00000 -1.50000 H18C 2 1.589912 -0.393742 0.647431 11.00000 -1.50000 AFIX 0 C19 1 1.511022 -0.054289 0.685152 11.00000 0.02422 0.04214 = 0.05896 0.01516 -0.00697 0.00271 C20 1 1.607893 -0.063249 0.679429 11.00000 0.02623 0.05494 = 0.10758 -0.01232 0.00561 -0.00336 AFIX 137 H20A 2 1.631773 0.056590 0.684671 11.00000 -1.50000 H20B 2 1.621463 -0.103268 0.648550 11.00000 -1.50000 H20C 2 1.631058 -0.148674 0.701484 11.00000 -1.50000 AFIX 0 C21 1 1.315835 -0.132952 0.654048 11.00000 0.02897 0.05020 = 0.04407 0.00125 0.00454 0.00199 C22 1 1.288344 0.043889 0.645786 11.00000 0.04584 0.03834 = 0.04678 -0.00366 0.00185 -0.00067 AFIX 43 H22 2 1.299429 0.134405 0.667799 11.00000 -1.20000 AFIX 0 C23 1 1.245588 0.090722 0.606592 11.00000 0.04403 0.05056 = 0.05485 -0.00228 0.00294 0.01908 C24 1 1.227996 -0.044507 0.574130 11.00000 0.05734 0.06835 = 0.06277 0.00261 -0.00010 0.00223 AFIX 43 H24 2 1.199293 -0.014807 0.546924 11.00000 -1.20000 AFIX 0 C25 1 1.253766 -0.227441 0.582476 11.00000 0.05302 0.03767 = 0.05396 -0.01215 -0.00497 -0.00391 AFIX 43 H25 2 1.240493 -0.320026 0.561390 11.00000 -1.20000 AFIX 0 C26 1 1.299041 -0.267727 0.622399 11.00000 0.05742 0.04899 = 0.05146 -0.00076 0.00586 0.01363 AFIX 43 H26 2 1.318075 -0.387140 0.627656 11.00000 -1.20000 AFIX 0 N1 3 1.170318 0.171248 0.777764 11.00000 0.03994 0.03906 = 0.04909 -0.00304 0.01996 0.00134 H1A 2 1.213800 0.195311 0.758423 11.00000 -1.20000 N2 3 1.073843 -0.030789 0.805705 11.00000 0.04172 0.02527 = 0.05128 0.00340 0.00671 -0.00830 H2A 2 1.057928 -0.147068 0.804618 11.00000 -1.20000 N3 3 1.424204 -0.534461 0.696506 11.00000 0.03667 0.02764 = 0.06635 0.00226 0.01516 -0.00648 H3A 2 1.438349 -0.649926 0.692643 11.00000 -1.20000 N4 3 1.326158 -0.326317 0.724354 11.00000 0.02925 0.04045 = 0.04508 -0.00051 0.00583 0.00971 H4A 2 1.274724 -0.298052 0.733256 11.00000 -1.20000 O1 4 1.189792 -0.133553 0.766539 11.00000 0.06123 0.05884 = 0.06753 -0.02037 0.01222 0.01366 O2 4 1.019004 0.594650 0.814441 11.00000 0.05260 0.03068 = 0.13804 -0.00295 -0.00247 0.00398 O3 4 1.275513 0.766315 0.902409 11.00000 0.10743 0.05644 = 0.07743 -0.00607 -0.04066 -0.02182 AFIX 147 H3 2 1.300537 0.778791 0.927176 11.00000 -1.20000 AFIX 0 O4 4 1.308451 -0.632834 0.734476 11.00000 0.04203 0.03862 = 0.06015 -0.00071 0.01497 -0.01066 O5 4 1.478718 0.094738 0.687436 11.00000 0.04903 0.02607 = 0.16436 -0.00470 0.00475 0.00390 O6 4 1.223292 0.269634 0.600499 11.00000 0.13065 0.05480 = 0.06044 0.00219 -0.00274 0.03749 AFIX 83 H6 2 1.208991 0.286086 0.573447 11.00000 -1.20000 AFIX 0 PART 1 CL1 5 1.169470 0.368235 0.500365 31.00000 0.07497 0.06284 = 0.04167 0.00317 0.00466 0.01845 PART 2 CL1' 5 1.156155 0.334939 0.502972 -31.00000 0.06192 0.17382 = 0.08039 0.03637 0.02295 0.04603 PART 0 PART 3 N5 3 0.977722 0.373537 0.517150 21.00000 0.11669 0.15590 = 0.09685 0.01059 -0.00057 -0.01841 AFIX 13 H5 2 1.034809 0.370760 0.512102 21.00000 -1.20000 AFIX 0 C27 1 0.956959 0.508562 0.553935 21.00000 0.10599 0.13803 = 0.13821 -0.02845 0.03329 0.00643 AFIX 23 H27A 2 0.898093 0.545206 0.550061 21.00000 -1.20000 H27B 2 0.961370 0.446735 0.583679 21.00000 -1.20000 AFIX 0 C28 1 0.930755 0.415918 0.472128 21.00000 0.12333 0.20729 = 0.13633 0.02050 -0.02453 0.02166 AFIX 23 H28A 2 0.965198 0.489404 0.451234 21.00000 -1.20000 H28B 2 0.877342 0.478568 0.477909 21.00000 -1.20000 AFIX 0 C29 1 0.945004 0.178327 0.531426 21.00000 0.19038 0.21271 = 0.16369 -0.02105 -0.00064 -0.00093 AFIX 23 H29A 2 0.891650 0.189263 0.548075 21.00000 -1.20000 H29B 2 0.935387 0.104084 0.503939 21.00000 -1.20000 AFIX 0 O7 4 1.007997 0.672650 0.555841 21.00000 0.17233 0.18022 = 0.16809 -0.03094 0.01640 0.04934 AFIX 83 H7 2 1.024904 0.698166 0.529700 21.00000 -1.50000 AFIX 0 O8 4 0.916127 0.214339 0.452561 21.00000 0.21991 0.27099 = 0.23704 0.03643 -0.00982 0.03109 AFIX 83 H8 2 0.897840 0.220446 0.425954 21.00000 -1.50000 AFIX 0 O9 4 1.008679 0.090683 0.560987 21.00000 0.28994 0.30067 = 0.28916 -0.01277 0.01234 0.05169 AFIX 83 H9A 2 1.024259 0.163570 0.580987 21.00000 -1.50000 AFIX 0 PART 4 N5' 3 0.971953 0.416686 0.496293 -21.00000 0.05234 0.12179 = 0.09426 0.01906 -0.01337 0.02560 AFIX 13 H5' 2 1.025741 0.378933 0.502959 -21.00000 -1.20000 AFIX 0 C27' 1 0.965139 0.618890 0.511350 -21.00000 0.14534 0.16894 = 0.17740 -0.05544 -0.02371 0.07337 AFIX 23 H27C 2 0.906219 0.653381 0.516130 -21.00000 -1.20000 H27D 2 0.996331 0.639764 0.539910 -21.00000 -1.20000 AFIX 0 C28' 1 0.961767 0.406937 0.443840 -21.00000 0.12262 0.20816 = 0.13524 0.03349 -0.05819 0.04694 AFIX 23 H28C 2 1.005924 0.477671 0.428538 -21.00000 -1.20000 H28D 2 0.906851 0.455165 0.434539 -21.00000 -1.20000 AFIX 0 C29' 1 0.914513 0.305539 0.524230 -21.00000 0.14911 0.20168 = 0.13433 -0.00368 0.04920 -0.01363 AFIX 23 H29C 2 0.901257 0.191636 0.508214 -21.00000 -1.20000 H29D 2 0.861900 0.371789 0.529639 -21.00000 -1.20000 AFIX 0 O7' 4 1.003502 0.727604 0.471965 -21.00000 0.29972 0.27251 = 0.30309 0.03210 0.02287 0.04148 AFIX 83 H7' 2 1.053558 0.698698 0.468820 -21.00000 -1.50000 AFIX 0 O8' 4 0.969162 0.200952 0.431140 -21.00000 0.17907 0.26423 = 0.14384 -0.03132 -0.03344 0.08429 AFIX 83 H8' 2 0.930887 0.143306 0.443870 -21.00000 -1.50000 AFIX 0 O9' 4 0.959556 0.263185 0.571531 -21.00000 0.21574 0.29320 = 0.17877 0.01341 0.01407 0.03766 AFIX 83 H9' 2 0.968766 0.359899 0.585325 -21.00000 -1.50000 PART 0 HKLF 4 END ; _cod_data_source_file su2662.cif _cod_data_source_block I _cod_database_code 2238930 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.061(3) 0.059(3) 0.068(3) 0.0137(19) 0.012(2) -0.020(2) O2 0.053(2) 0.0307(19) 0.138(4) 0.0040(16) -0.002(3) -0.003(2) O3 0.107(4) 0.056(3) 0.077(3) -0.022(2) -0.041(3) -0.006(2) N1 0.040(2) 0.039(2) 0.049(3) 0.0013(18) 0.0200(19) -0.0030(19) N2 0.042(2) 0.0253(19) 0.051(3) -0.0083(16) 0.007(2) 0.0034(18) C1 0.042(3) 0.034(2) 0.043(3) -0.001(2) 0.002(2) 0.006(2) C2 0.042(3) 0.027(2) 0.033(3) -0.0009(18) 0.006(2) -0.0004(19) C3 0.031(3) 0.033(2) 0.042(3) -0.0068(18) 0.003(2) -0.003(2) C4 0.025(2) 0.040(2) 0.044(3) -0.0119(18) 0.008(2) 0.007(2) C5 0.042(3) 0.049(3) 0.076(4) -0.006(2) 0.012(3) 0.008(3) C6 0.054(3) 0.021(2) 0.067(4) 0.008(2) 0.007(3) 0.006(2) C7 0.053(4) 0.040(3) 0.148(6) 0.014(2) 0.004(4) -0.035(3) C8 0.026(2) 0.026(2) 0.047(3) 0.0025(16) 0.010(2) 0.005(2) C9 0.056(4) 0.028(3) 0.067(4) 0.006(2) -0.008(3) 0.008(3) C10 0.075(4) 0.077(4) 0.048(4) 0.008(3) -0.003(3) 0.009(3) C11 0.047(3) 0.054(3) 0.038(3) -0.004(2) -0.004(2) -0.004(3) C12 0.055(4) 0.045(3) 0.045(3) 0.002(2) 0.004(3) -0.009(2) C13 0.040(3) 0.038(3) 0.045(3) -0.010(2) 0.004(2) 0.002(2) O4 0.042(2) 0.0386(19) 0.060(2) -0.0107(14) 0.0150(17) -0.0007(17) O5 0.049(2) 0.0261(19) 0.164(5) 0.0039(16) 0.005(3) -0.005(2) O6 0.131(5) 0.055(3) 0.060(3) 0.037(3) -0.003(3) 0.002(2) N3 0.037(2) 0.0276(19) 0.066(3) -0.0065(16) 0.015(2) 0.002(2) N4 0.029(2) 0.040(2) 0.045(3) 0.0097(16) 0.0058(17) -0.0005(19) C14 0.028(2) 0.045(3) 0.036(3) -0.007(2) 0.009(2) 0.010(2) C15 0.043(3) 0.021(2) 0.048(3) -0.0082(18) 0.002(2) 0.0019(19) C16 0.031(3) 0.026(2) 0.044(3) -0.0033(17) 0.004(2) -0.0038(19) C17 0.023(2) 0.040(3) 0.051(3) 0.0007(17) 0.003(2) -0.001(2) C18 0.037(3) 0.030(2) 0.063(3) 0.0072(19) 0.013(3) 0.001(2) C19 0.024(2) 0.042(2) 0.059(3) 0.0027(19) -0.007(2) 0.015(2) C20 0.026(3) 0.055(3) 0.108(5) -0.003(2) 0.006(3) -0.012(3) C21 0.029(3) 0.050(3) 0.044(3) 0.002(2) 0.005(2) 0.001(2) C22 0.046(3) 0.038(3) 0.047(3) -0.001(2) 0.002(2) -0.004(2) C23 0.044(3) 0.051(3) 0.055(4) 0.019(2) 0.003(3) -0.002(2) C24 0.057(4) 0.068(4) 0.063(4) 0.002(3) 0.000(3) 0.003(3) C25 0.053(3) 0.038(3) 0.054(4) -0.004(2) -0.005(3) -0.012(2) C26 0.057(4) 0.049(3) 0.051(3) 0.014(2) 0.006(3) -0.001(3) O7' 0.300(15) 0.273(14) 0.303(15) 0.041(11) 0.023(11) 0.032(11) O8' 0.179(10) 0.264(11) 0.144(9) 0.084(9) -0.033(8) -0.031(8) O9' 0.216(12) 0.293(13) 0.179(10) 0.038(11) 0.014(9) 0.013(10) N5' 0.052(3) 0.122(5) 0.094(7) 0.026(4) -0.013(5) 0.019(6) C27' 0.145(8) 0.169(9) 0.177(11) 0.073(7) -0.024(8) -0.055(8) C28' 0.123(9) 0.208(11) 0.135(10) 0.047(9) -0.058(8) 0.033(9) C29' 0.149(10) 0.202(12) 0.134(8) -0.014(9) 0.049(7) -0.004(9) O7 0.172(11) 0.180(10) 0.168(11) 0.049(9) 0.016(9) -0.031(9) O8 0.220(14) 0.271(14) 0.237(15) 0.031(12) -0.010(12) 0.036(12) O9 0.290(16) 0.301(16) 0.289(16) 0.052(13) 0.012(13) -0.013(13) N5 0.117(8) 0.156(8) 0.097(8) -0.018(7) -0.001(7) 0.011(7) C27 0.106(9) 0.138(10) 0.138(10) 0.006(8) 0.033(8) -0.028(8) C28 0.123(11) 0.207(11) 0.136(11) 0.022(10) -0.025(10) 0.021(10) C29 0.190(12) 0.213(12) 0.164(11) -0.001(10) -0.001(10) -0.021(10) Cl1 0.075(2) 0.063(3) 0.0417(17) 0.0184(10) 0.0047(18) 0.0032(18) Cl1' 0.062(4) 0.174(9) 0.080(5) 0.046(6) 0.023(6) 0.036(7) loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O O1 1.1898(3) -0.1336(5) 0.76654(15) 0.0627(17) Uani d D 1.000 . . O O2 1.0190(3) 0.5947(4) 0.81444(19) 0.0739(16) Uani d D 1.000 . . O O3 1.2755(3) 0.7663(6) 0.90241(17) 0.0800(19) Uani d D 1.000 . . N N1 1.1703(3) 0.1712(6) 0.77776(16) 0.0427(14) Uani d D 1.000 . . N N2 1.0738(3) -0.0308(5) 0.80570(14) 0.0394(14) Uani d D 1.000 . . C C1 1.1482(3) -0.0060(5) 0.78268(17) 0.0397(16) Uani d D 1.000 . . C C2 1.0148(3) 0.1002(5) 0.81631(16) 0.0340(16) Uani d . 1.000 . . C C3 1.0405(3) 0.2834(6) 0.81304(18) 0.0353(16) Uani d . 1.000 . . C C4 1.1346(3) 0.3226(6) 0.80297(15) 0.0363(14) Uani d D 1.000 . . C C5 0.9322(4) 0.0233(7) 0.8310(2) 0.0557(19) Uani d . 1.000 . . C C6 0.9843(3) 0.4432(6) 0.8171(2) 0.0473(18) Uani d D 1.000 . . C C7 0.8944(4) 0.4363(7) 0.8239(3) 0.080(3) Uani d . 1.000 . . C C8 1.1811(3) 0.3670(5) 0.84776(16) 0.0330(14) Uani d D 1.000 . . C C9 1.2002(4) 0.2298(7) 0.8808(2) 0.050(2) Uani d . 1.000 . . C C10 1.2412(5) 0.2783(10) 0.9205(2) 0.067(2) Uani d . 1.000 . . C C11 1.2679(4) 0.4511(8) 0.92887(18) 0.0463(17) Uani d . 1.000 . . C C12 1.2508(4) 0.5852(7) 0.89731(19) 0.0483(19) Uani d D 1.000 . . C C13 1.2081(3) 0.5437(7) 0.8560(2) 0.0410(17) Uani d . 1.000 . . O O4 1.3085(2) -0.6328(4) 0.73448(12) 0.0469(11) Uani d D 1.000 . . O O5 1.4787(3) 0.0947(4) 0.6874(2) 0.0797(19) Uani d D 1.000 . . O O6 1.2233(4) 0.2696(6) 0.60050(16) 0.082(2) Uani d D 1.000 . . N N3 1.4242(3) -0.5345(5) 0.69651(15) 0.0435(14) Uani d D 1.000 . . N N4 1.3262(2) -0.3263(6) 0.72435(15) 0.0380(14) Uani d D 1.000 . . C C14 1.3476(3) -0.4990(6) 0.71941(16) 0.0363(16) Uani d D 1.000 . . C C15 1.3671(3) -0.1749(5) 0.69814(15) 0.0373(16) Uani d D 1.000 . . C C16 1.4586(3) -0.2193(5) 0.68982(18) 0.0337(16) Uani d . 1.000 . . C C17 1.4817(3) -0.3934(6) 0.68695(18) 0.0380(16) Uani d . 1.000 . . C C18 1.5676(3) -0.4680(6) 0.67216(19) 0.0433(16) Uani d . 1.000 . . C C19 1.5110(3) -0.0543(6) 0.6852(2) 0.0417(14) Uani d D 1.000 . . C C20 1.6079(3) -0.0632(7) 0.6794(3) 0.063(2) Uani d . 1.000 . . C C21 1.3158(3) -0.1330(7) 0.65405(17) 0.0410(17) Uani d D 1.000 . . C C22 1.2883(3) 0.0439(7) 0.6458(2) 0.0437(17) Uani d . 1.000 . . C C23 1.2456(3) 0.0907(7) 0.60659(19) 0.0500(19) Uani d D 1.000 . . C C24 1.2280(4) -0.0445(9) 0.5741(2) 0.063(2) Uani d . 1.000 . . C C25 1.2538(4) -0.2274(7) 0.5825(2) 0.0483(19) Uani d . 1.000 . . C C26 1.2990(4) -0.2677(8) 0.6224(2) 0.0523(19) Uani d . 1.000 . . O O7' 1.0035(13) 0.728(2) 0.4720(8) 0.292(8) Uani d DUP 0.582(8) B 4 O O8' 0.9692(11) 0.201(2) 0.4311(5) 0.196(6) Uani d DUP 0.582(8) B 4 O O9' 0.9596(13) 0.263(3) 0.5715(6) 0.229(7) Uani d DUP 0.582(8) B 4 N N5' 0.9720(5) 0.4167(11) 0.4963(4) 0.089(3) Uani d DUP 0.582(8) B 4 C C27' 0.9651(9) 0.6189(16) 0.5113(6) 0.164(5) Uani d DUP 0.582(8) B 4 C C28' 0.9618(11) 0.407(2) 0.4438(5) 0.155(6) Uani d DUP 0.582(8) B 4 C C29' 0.9145(11) 0.306(2) 0.5242(5) 0.162(6) Uani d DUP 0.582(8) B 4 O O7 1.0080(11) 0.673(2) 0.5558(6) 0.173(6) Uani d DUP 0.418(8) B 3 O O8 0.9161(16) 0.214(3) 0.4526(9) 0.243(8) Uani d DUP 0.418(8) B 3 O O9 1.009(2) 0.091(3) 0.5610(10) 0.293(9) Uani d DUP 0.418(8) B 3 N N5 0.9777(12) 0.3735(18) 0.5171(5) 0.123(5) Uani d DUP 0.418(8) B 3 C C27 0.9570(12) 0.509(2) 0.5539(7) 0.127(6) Uani d DUP 0.418(8) B 3 C C28 0.9308(18) 0.416(3) 0.4721(7) 0.155(6) Uani d DUP 0.418(8) B 3 C C29 0.9450(17) 0.178(2) 0.5314(8) 0.189(7) Uani d DUP 0.418(8) B 3 Cl Cl1 1.1695(4) 0.3682(5) 0.5004(2) 0.0599(13) Uani d UP 0.71(4) A 1 Cl Cl1' 1.1562(16) 0.335(4) 0.5030(8) 0.105(4) Uani d UP 0.29(4) A 2 H H1A 1.2138(19) 0.195(6) 0.7584(12) 0.0510 Uiso d D 1.000 . . H H2A 1.058(3) -0.147(3) 0.8046(17) 0.0470 Uiso d D 1.000 . . H H3 1.30050 0.77880 0.92720 0.0970 Uiso c R 1.000 . . H H4 1.13740 0.43170 0.78300 0.0440 Uiso c R 1.000 . . H H5A 0.88710 0.10050 0.81980 0.0840 Uiso c RD 1.000 . . H H5B 0.93000 0.01770 0.86420 0.0840 Uiso c R 1.000 . . H H5C 0.92580 -0.09830 0.81840 0.0840 Uiso c R 1.000 . . H H7A 0.87180 0.55920 0.82390 0.1210 Uiso c R 1.000 . . H H7B 0.88220 0.37850 0.85310 0.1210 Uiso c R 1.000 . . H H7C 0.86870 0.36680 0.79930 0.1210 Uiso c RD 1.000 . . H H9 1.18500 0.10790 0.87550 0.0600 Uiso c R 1.000 . . H H10 1.25110 0.18830 0.94280 0.0800 Uiso c R 1.000 . . H H11 1.29770 0.47850 0.95590 0.0560 Uiso c R 1.000 . . H H13 1.19790 0.63560 0.83430 0.0490 Uiso c R 1.000 . . H H3A 1.438(3) -0.650(4) 0.6926(18) 0.0520 Uiso d D 1.000 . . H H4A 1.2747(15) -0.298(6) 0.7333(12) 0.0460 Uiso d D 1.000 . . H H6 1.20900 0.28610 0.57340 0.0980 Uiso c R 1.000 . . H H15 1.36510 -0.06470 0.71780 0.0450 Uiso c R 1.000 . . H H18A 1.56130 -0.59270 0.66170 0.0650 Uiso c R 1.000 . . H H18B 1.60600 -0.46470 0.69810 0.0650 Uiso c R 1.000 . . H H18C 1.58990 -0.39370 0.64740 0.0650 Uiso c R 1.000 . . H H20A 1.63180 0.05660 0.68470 0.0940 Uiso c R 1.000 . . H H20B 1.62150 -0.10330 0.64860 0.0940 Uiso c R 1.000 . . H H20C 1.63110 -0.14870 0.70150 0.0940 Uiso c R 1.000 . . H H22 1.29940 0.13440 0.66780 0.0520 Uiso c R 1.000 . . H H24 1.19930 -0.01480 0.54690 0.0750 Uiso c R 1.000 . . H H25 1.24050 -0.32000 0.56140 0.0580 Uiso c R 1.000 . . H H26 1.31810 -0.38710 0.62770 0.0630 Uiso c R 1.000 . . H H5' 1.02570 0.37890 0.50300 0.1070 Uiso c RP 0.582(8) B 4 H H7' 1.05360 0.69870 0.46880 0.4380 Uiso c RP 0.582(8) B 4 H H8' 0.93090 0.14330 0.44390 0.2940 Uiso c RP 0.582(8) B 4 H H9' 0.96880 0.35990 0.58530 0.3440 Uiso c RP 0.582(8) B 4 H H27C 0.90620 0.65340 0.51610 0.1970 Uiso c RP 0.582(8) B 4 H H27D 0.99630 0.63980 0.53990 0.1970 Uiso c RP 0.582(8) B 4 H H28C 1.00590 0.47770 0.42850 0.1860 Uiso c RP 0.582(8) B 4 H H28D 0.90690 0.45520 0.43450 0.1860 Uiso c RP 0.582(8) B 4 H H29C 0.90130 0.19160 0.50820 0.1940 Uiso c RP 0.582(8) B 4 H H29D 0.86190 0.37180 0.52960 0.1940 Uiso c RP 0.582(8) B 4 H H5 1.03480 0.37080 0.51210 0.1480 Uiso c RP 0.418(8) B 3 H H7 1.02490 0.69820 0.52970 0.2600 Uiso c RP 0.418(8) B 3 H H8 0.89780 0.22040 0.42600 0.3640 Uiso c RP 0.418(8) B 3 H H9A 1.02430 0.16360 0.58100 0.4400 Uiso c RP 0.418(8) B 3 H H27A 0.89810 0.54520 0.55010 0.1530 Uiso c RP 0.418(8) B 3 H H27B 0.96140 0.44670 0.58370 0.1530 Uiso c RP 0.418(8) B 3 H H28A 0.96520 0.48940 0.45120 0.1870 Uiso c RP 0.418(8) B 3 H H28B 0.87730 0.47860 0.47790 0.1870 Uiso c RP 0.418(8) B 3 H H29A 0.89170 0.18930 0.54810 0.2270 Uiso c RP 0.418(8) B 3 H H29B 0.93540 0.10410 0.50390 0.2270 Uiso c RP 0.418(8) B 3 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' N N 0.0061 0.0033 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C12 O3 H3 109.00 no C23 O6 H6 109.00 no C27' O7' H7' 109.00 no C28' O8' H8' 109.00 no C29' O9' H9' 109.00 no C27 O7 H7 109.00 no C28 O8 H8 109.00 no C29 O9 H9A 110.00 no C1 N1 C4 125.6(4) no C1 N2 C2 127.1(4) no C1 N1 H1A 117(3) no C4 N1 H1A 118(3) no C1 N2 H2A 111(3) no C2 N2 H2A 119(3) no C14 N3 C17 121.1(4) no C14 N4 C15 123.1(4) no C14 N3 H3A 117(3) no C17 N3 H3A 121(3) no C15 N4 H4A 112(3) no C14 N4 H4A 120(3) no C28' N5' C29' 117.3(10) no C27' N5' C29' 109.3(10) no C27' N5' C28' 108.5(10) no C27' N5' H5' 107.00 no C29' N5' H5' 107.00 no C28' N5' H5' 107.00 no C27 N5 C28 111.6(15) no C27 N5 C29 110.0(14) no C28 N5 C29 104.4(16) no C29 N5 H5 110.00 no C28 N5 H5 110.00 no C27 N5 H5 110.00 no O1 C1 N2 123.0(4) no O1 C1 N1 123.2(5) no N1 C1 N2 113.8(4) no N2 C2 C5 113.5(4) no C3 C2 C5 129.5(4) no N2 C2 C3 117.0(4) no C2 C3 C6 125.2(4) no C4 C3 C6 116.8(4) no C2 C3 C4 118.0(4) no N1 C4 C3 109.4(4) no N1 C4 C8 113.9(4) no C3 C4 C8 110.1(4) no C3 C6 C7 125.5(4) no O2 C6 C3 115.9(4) no O2 C6 C7 118.6(4) no C4 C8 C13 119.7(4) no C9 C8 C13 118.6(5) no C4 C8 C9 121.8(4) no C8 C9 C10 119.1(5) no C9 C10 C11 122.7(6) no C10 C11 C12 119.1(5) no O3 C12 C11 123.8(5) no C11 C12 C13 120.6(5) no O3 C12 C13 115.5(5) no C8 C13 C12 119.8(5) no N1 C4 H4 108.00 no C8 C4 H4 108.00 no C3 C4 H4 108.00 no C2 C5 H5C 109.00 no H5A C5 H5C 109.00 no C2 C5 H5B 110.00 no C2 C5 H5A 109.00 no H5A C5 H5B 109.00 no H5B C5 H5C 110.00 no H7A C7 H7B 109.00 no C6 C7 H7B 109.00 no H7B C7 H7C 109.00 no C6 C7 H7C 110.00 no C6 C7 H7A 109.00 no H7A C7 H7C 109.00 no C8 C9 H9 120.00 no C10 C9 H9 120.00 no C9 C10 H10 119.00 no C11 C10 H10 119.00 no C10 C11 H11 120.00 no C12 C11 H11 120.00 no C12 C13 H13 120.00 no C8 C13 H13 120.00 no O4 C14 N3 116.9(4) no O4 C14 N4 126.3(4) no N3 C14 N4 116.8(4) no C16 C15 C21 114.6(4) no N4 C15 C21 109.9(4) no N4 C15 C16 109.9(3) no C17 C16 C19 128.7(4) no C15 C16 C17 118.9(4) no C15 C16 C19 112.4(3) no C16 C17 C18 127.3(4) no N3 C17 C18 111.8(4) no N3 C17 C16 120.9(4) no O5 C19 C16 119.8(5) no O5 C19 C20 117.7(4) no C16 C19 C20 122.4(4) no C15 C21 C22 119.5(4) no C22 C21 C26 119.6(5) no C15 C21 C26 120.9(4) no C21 C22 C23 122.2(5) no C22 C23 C24 118.9(5) no O6 C23 C24 122.7(5) no O6 C23 C22 118.4(5) no C23 C24 C25 119.6(5) no C24 C25 C26 119.3(5) no C21 C26 C25 120.3(5) no C16 C15 H15 107.00 no C21 C15 H15 107.00 no N4 C15 H15 107.00 no H18A C18 H18C 110.00 no C17 C18 H18C 109.00 no H18A C18 H18B 109.00 no C17 C18 H18B 109.00 no C17 C18 H18A 109.00 no H18B C18 H18C 109.00 no H20B C20 H20C 109.00 no C19 C20 H20B 110.00 no H20A C20 H20C 109.00 no C19 C20 H20C 109.00 no C19 C20 H20A 109.00 no H20A C20 H20B 110.00 no C23 C22 H22 119.00 no C21 C22 H22 119.00 no C25 C24 H24 120.00 no C23 C24 H24 120.00 no C26 C25 H25 120.00 no C24 C25 H25 120.00 no C21 C26 H26 120.00 no C25 C26 H26 120.00 no O7' C27' N5' 105.3(12) no O8' C28' N5' 105.8(11) no O9' C29' N5' 108.0(13) no H27C C27' H27D 109.00 no N5' C27' H27D 111.00 no N5' C27' H27C 111.00 no O7' C27' H27C 111.00 no O7' C27' H27D 111.00 no O8' C28' H28C 111.00 no H28C C28' H28D 109.00 no N5' C28' H28C 111.00 no O8' C28' H28D 111.00 no N5' C28' H28D 111.00 no N5' C29' H29C 110.00 no N5' C29' H29D 110.00 no O9' C29' H29C 110.00 no O9' C29' H29D 110.00 no H29C C29' H29D 108.00 no O7 C27 N5 117.1(16) no O8 C28 N5 100.6(16) no O9 C29 N5 108.6(19) no O7 C27 H27A 108.00 no O7 C27 H27B 108.00 no N5 C27 H27A 108.00 no N5 C27 H27B 108.00 no H27A C27 H27B 107.00 no O8 C28 H28A 112.00 no O8 C28 H28B 112.00 no N5 C28 H28A 112.00 no N5 C28 H28B 112.00 no H28A C28 H28B 109.00 no O9 C29 H29A 110.00 no O9 C29 H29B 110.00 no N5 C29 H29A 110.00 no N5 C29 H29B 110.00 no H29A C29 H29B 109.00 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 1.226(6) no O2 C6 1.231(6) no O3 C12 1.379(7) no O3 H3 0.8200 no O4 C14 1.229(5) no O5 C19 1.197(6) no O6 C23 1.357(7) no O6 H6 0.8200 no O7' C27' 1.51(3) no O8' C28' 1.55(2) no O9' C29' 1.57(2) no O7' H7' 0.8200 no O8' H8' 0.8200 no O9' H9' 0.8200 no O7 C27 1.44(2) no O8 C28 1.59(3) no O9 C29 1.46(4) no O7 H7 0.8200 no O8 H8 0.8200 no O9 H9A 0.8200 no N1 C4 1.433(6) no N1 C1 1.341(6) no N2 C1 1.357(7) no N2 C2 1.364(6) no N1 H1A 0.90(3) no N2 H2A 0.88(2) no N3 C14 1.398(7) no N3 C17 1.394(6) no N4 C15 1.481(6) no N4 C14 1.307(6) no N3 H3A 0.87(3) no N4 H4A 0.88(3) no N5' C27' 1.535(15) no N5' C29' 1.453(18) no N5' C28' 1.523(18) no N5' H5' 0.9100 no N5 C28 1.52(3) no N5 C27 1.48(2) no N5 C29 1.57(2) no N5 H5 0.9100 no C2 C5 1.476(8) no C2 C3 1.394(6) no C3 C6 1.464(6) no C3 C4 1.535(7) no C4 C8 1.518(6) no C6 C7 1.429(8) no C8 C9 1.411(7) no C8 C13 1.373(6) no C9 C10 1.360(9) no C10 C11 1.345(9) no C11 C12 1.359(8) no C12 C13 1.400(8) no C4 H4 0.9800 no C5 H5C 0.9600 no C5 H5A 0.9600 no C5 H5B 0.9600 no C7 H7B 0.9600 no C7 H7C 0.9600 no C7 H7A 0.9600 no C9 H9 0.9300 no C10 H10 0.9300 no C11 H11 0.9300 no C13 H13 0.9300 no C15 C16 1.495(7) no C15 C21 1.536(7) no C16 C17 1.318(6) no C16 C19 1.461(6) no C17 C18 1.517(7) no C19 C20 1.535(7) no C21 C26 1.363(8) no C21 C22 1.377(7) no C22 C23 1.358(8) no C23 C24 1.385(8) no C24 C25 1.410(8) no C25 C26 1.383(8) no C15 H15 0.9800 no C18 H18C 0.9600 no C18 H18A 0.9600 no C18 H18B 0.9600 no C20 H20B 0.9600 no C20 H20A 0.9600 no C20 H20C 0.9600 no C22 H22 0.9300 no C24 H24 0.9300 no C25 H25 0.9300 no C26 H26 0.9300 no C27' H27C 0.9700 no C27' H27D 0.9700 no C28' H28C 0.9700 no C28' H28D 0.9700 no C29' H29C 0.9700 no C29' H29D 0.9700 no C27 H27A 0.9700 no C27 H27B 0.9700 no C28 H28A 0.9700 no C28 H28B 0.9700 no C29 H29A 0.9700 no C29 H29B 0.9700 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1A O4 1_565 0.90(3) 2.06(4) 2.882(6) 151(4) yes N2 H2A O2 1_545 0.88(2) 1.99(3) 2.865(5) 170(5) yes O3 H3 Cl1 3_755 0.82 2.26 3.044(8) 161 yes N3 H3A O5 1_545 0.87(3) 1.97(3) 2.839(5) 175(3) yes N4 H4A O1 . 0.88(3) 2.03(3) 2.836(6) 152(3) yes O6 H6 Cl1 . 0.82 2.27 3.090(7) 173 yes C13 H13 O1 1_565 0.93 2.58 3.496(7) 171 yes C18 H18B O1 4_545 0.96 2.48 3.411(7) 164 yes C22 H22 O4 1_565 0.93 2.56 3.485(6) 171 yes C28' H28D Cg1 2_764 0.97 2.65 3.598(17) 166 yes C27 H27A Cg2 4_455 0.97 2.73 3.444(19) 131 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C4 N1 C1 O1 -167.0(5) no C4 N1 C1 N2 15.3(7) no C1 N1 C4 C3 -33.4(6) no C1 N1 C4 C8 90.3(6) no C2 N2 C1 O1 -165.3(5) no C1 N2 C2 C5 165.7(5) no C1 N2 C2 C3 -15.8(7) no C2 N2 C1 N1 12.4(7) no C14 N3 C17 C16 -14.9(7) no C17 N3 C14 N4 11.1(7) no C17 N3 C14 O4 -166.2(4) no C14 N3 C17 C18 167.0(4) no C14 N4 C15 C21 93.6(5) no C14 N4 C15 C16 -33.4(6) no C15 N4 C14 O4 -168.3(4) no C15 N4 C14 N3 14.6(6) no C27' N5' C29' O9' -82.1(14) no C27' N5' C28' O8' -179.9(11) no C29' N5' C27' O7' -162.5(13) no C28' N5' C29' O9' 154.1(12) no C29' N5' C28' O8' -55.6(16) no C28' N5' C27' O7' -33.6(15) no C5 C2 C3 C6 -10.1(9) no C5 C2 C3 C4 171.8(5) no N2 C2 C3 C6 171.7(5) no N2 C2 C3 C4 -6.4(7) no C2 C3 C6 C7 -1.6(9) no C2 C3 C6 O2 178.2(5) no C4 C3 C6 C7 176.5(6) no C4 C3 C6 O2 -3.7(7) no C6 C3 C4 N1 -151.0(4) no C6 C3 C4 C8 83.2(5) no C2 C3 C4 N1 27.3(6) no C2 C3 C4 C8 -98.6(5) no N1 C4 C8 C9 -50.3(6) no N1 C4 C8 C13 127.5(5) no C3 C4 C8 C9 73.0(6) no C3 C4 C8 C13 -109.3(5) no C4 C8 C9 C10 -179.3(5) no C9 C8 C13 C12 -2.3(8) no C4 C8 C13 C12 179.8(5) no C13 C8 C9 C10 2.9(8) no C8 C9 C10 C11 -3.0(10) no C9 C10 C11 C12 2.5(11) no C10 C11 C12 C13 -1.8(9) no C10 C11 C12 O3 -179.8(6) no C11 C12 C13 C8 1.8(8) no O3 C12 C13 C8 179.9(5) no N4 C15 C21 C22 125.6(5) no N4 C15 C21 C26 -56.0(6) no C21 C15 C16 C19 83.2(5) no C21 C15 C16 C17 -95.9(5) no N4 C15 C16 C19 -152.5(4) no C16 C15 C21 C22 -110.1(5) no C16 C15 C21 C26 68.3(6) no N4 C15 C16 C17 28.4(6) no C15 C16 C19 O5 -1.3(8) no C15 C16 C17 C18 170.8(5) no C15 C16 C17 N3 -7.0(8) no C17 C16 C19 O5 177.7(6) no C17 C16 C19 C20 -4.8(9) no C15 C16 C19 C20 176.3(5) no C19 C16 C17 C18 -8.2(9) no C19 C16 C17 N3 174.1(5) no C15 C21 C26 C25 -179.0(5) no C26 C21 C22 C23 -1.0(8) no C15 C21 C22 C23 177.4(5) no C22 C21 C26 C25 -0.7(8) no C21 C22 C23 C24 1.0(8) no C21 C22 C23 O6 -177.8(5) no O6 C23 C24 C25 179.4(6) no C22 C23 C24 C25 0.7(8) no C23 C24 C25 C26 -2.3(9) no C24 C25 C26 C21 2.3(9) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139086257