#------------------------------------------------------------------------------ #$Date: 2017-11-03 05:39:29 +0200 (Fri, 03 Nov 2017) $ #$Revision: 202532 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/94/7229480.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7229480 loop_ _publ_author_name 'Takeda, Takashi' 'Noro, Shin-ichiro' 'Nakamura, Takayoshi' 'Suzuki, Yasutaka' 'Kawamata, Jun' 'Akutagawa, Tomoyuki' _publ_section_title ; Selective MeCN/EtCN sorption and preferential inclusion of substituted benzenes in a cage structure with arylsulfonamide-armed anthraquinones ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C7CE01752A _journal_year 2017 _chemical_formula_moiety 'C68 H74 N4 O10 S4' _chemical_formula_sum 'C68 H74 N4 O10 S4' _chemical_formula_weight 1235.59 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_update_record ; 2017-05-15 deposited with the CCDC. 2017-11-02 downloaded from the CCDC. ; _cell_angle_alpha 85.373(6) _cell_angle_beta 73.757(5) _cell_angle_gamma 75.131(5) _cell_formula_units_Z 1 _cell_length_a 10.9957(8) _cell_length_b 12.0694(11) _cell_length_c 12.8047(7) _cell_measurement_reflns_used 1866 _cell_measurement_temperature 100 _cell_measurement_theta_max 68.17 _cell_measurement_theta_min 3.60 _cell_volume 1576.8(2) _computing_cell_refinement 'RAPID AUTO' _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_data_reduction 'RAPID AUTO' _computing_molecular_graphics 'CrystalStructure 4.1' _computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2014)' _computing_structure_refinement 'SHELXL2013 (Sheldrick, 2008)' _computing_structure_solution 'SIR2011 (Burla, et al., 2012)' _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean 10.000 _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_reflns_av_R_equivalents 0.0503 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.979 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 18025 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.979 _diffrn_reflns_theta_full 67.687 _diffrn_reflns_theta_max 68.188 _diffrn_reflns_theta_min 3.596 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.889 _exptl_absorpt_correction_T_max 0.963 _exptl_absorpt_correction_T_min 0.808 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_crystal_colour unknown _exptl_crystal_density_diffrn 1.301 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 654.00 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.34 _refine_diff_density_min -0.72 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment mixed _refine_ls_number_parameters 405 _refine_ls_number_reflns 5647 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0926 _refine_ls_R_factor_gt 0.0601 _refine_ls_shift/su_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1133P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1540 _refine_ls_wR_factor_ref 0.1973 _reflns_number_gt 3452 _reflns_number_total 5647 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file c7ce01752a2.cif _cod_data_source_block 151208TT-2 _cod_database_code 7229480 _shelxl_res_file ; shelxl.res created by SHELXL-2014/7 TITL 151208TT-2 CELL 1.54187 10.99566 12.06939 12.80474 85.37300 73.75660 75.13060 ZERR 1 0.00077 0.00114 0.00073 0.00610 0.00450 0.00490 LATT 1 SFAC C H N S O UNIT 68 74 4 4 10 L.S. 15 FMAP 2 PLAN -21 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -173.0 ACTA SIZE 0.100 0.050 0.020 WGHT 0.113300 FVAR 0.88490 S1 4 1.207722 0.276191 0.121735 11.00000 0.04100 0.03563 = 0.03496 -0.00138 -0.01183 -0.00951 S2 4 0.964878 0.114068 0.718593 11.00000 0.04946 0.02999 = 0.03720 0.00398 -0.01436 -0.01300 O1 5 1.124244 0.553774 0.297016 11.00000 0.05363 0.03590 = 0.03810 0.00113 -0.00789 -0.01138 O2 5 1.272974 0.160275 0.137158 11.00000 0.04073 0.03123 = 0.04576 0.00031 -0.01586 -0.00636 O3 5 0.977795 0.020584 0.651094 11.00000 0.05735 0.03217 = 0.04109 0.00035 -0.01606 -0.01532 O4 5 1.270493 0.344713 0.037425 11.00000 0.04142 0.04353 = 0.03413 0.00017 -0.00439 -0.01470 O5 5 0.875699 0.125183 0.824291 11.00000 0.05277 0.04038 = 0.03087 0.00829 -0.00454 -0.01839 N1 3 0.915803 0.234571 0.656140 11.00000 0.04109 0.03021 = 0.03375 0.00205 -0.00912 -0.01210 N36 3 1.178243 0.349179 0.232627 11.00000 0.04758 0.03078 = 0.03215 -0.00069 -0.00838 -0.01109 C2 1 0.990630 0.381593 0.525338 11.00000 0.03585 0.02802 = 0.04103 0.00322 -0.01943 -0.01137 C3 1 1.120113 0.112822 0.729770 11.00000 0.05076 0.02820 = 0.03761 0.00383 -0.01762 -0.01356 C4 1 1.110441 0.323693 0.337940 11.00000 0.03664 0.03402 = 0.03442 0.00191 -0.01201 -0.00923 C5 1 1.053453 0.278392 0.106069 11.00000 0.04559 0.03160 = 0.03648 0.00188 -0.01738 -0.01496 C6 1 1.033746 0.186404 0.469183 11.00000 0.05396 0.03113 = 0.03909 0.00181 -0.01890 -0.01519 AFIX 43 H6 2 1.024970 0.110163 0.485327 11.00000 -1.20000 AFIX 0 C7 1 1.009604 0.179955 0.114626 11.00000 0.04885 0.03973 = 0.03790 0.00687 -0.01505 -0.01251 AFIX 43 H7 2 1.063617 0.108244 0.128315 11.00000 -1.20000 AFIX 0 C8 1 1.096675 0.212962 0.365822 11.00000 0.04828 0.03399 = 0.03828 -0.00305 -0.01132 -0.01114 AFIX 43 H8 2 1.131560 0.154888 0.312181 11.00000 -1.20000 AFIX 0 C9 1 0.982156 0.267183 0.551472 11.00000 0.04075 0.03022 = 0.04042 0.00230 -0.01989 -0.00893 C10 1 1.065351 0.529495 0.391901 11.00000 0.03489 0.03862 = 0.03623 0.00817 -0.01531 -0.01310 C11 1 0.974998 0.382677 0.084021 11.00000 0.05437 0.03369 = 0.04975 0.00338 -0.02251 -0.01462 AFIX 43 H11 2 1.005188 0.450580 0.077798 11.00000 -1.20000 AFIX 0 C12 1 0.804648 0.291175 0.082430 11.00000 0.04512 0.04628 = 0.04119 -0.00016 -0.01627 -0.01263 C13 1 0.884554 0.186093 0.103008 11.00000 0.05981 0.04804 = 0.04163 0.00424 -0.01921 -0.02566 AFIX 43 H13 2 0.854175 0.118293 0.109197 11.00000 -1.20000 AFIX 0 C14 1 1.132743 0.175388 0.810851 11.00000 0.05367 0.03810 = 0.03954 -0.00247 -0.01474 -0.01043 AFIX 43 H14 2 1.057073 0.217041 0.861570 11.00000 -1.20000 AFIX 0 C15 1 1.255314 0.176995 0.817674 11.00000 0.05283 0.04383 = 0.03935 -0.00476 -0.01782 -0.00699 AFIX 43 H15 2 1.262762 0.220172 0.873424 11.00000 -1.20000 AFIX 0 C16 1 1.231729 0.051396 0.656339 11.00000 0.05817 0.03654 = 0.04289 -0.00632 -0.02392 -0.00159 AFIX 43 H16 2 1.223829 0.007995 0.600961 11.00000 -1.20000 AFIX 0 C17 1 1.368449 0.116830 0.744783 11.00000 0.04747 0.03877 = 0.04711 -0.00392 -0.02048 -0.00079 C18 1 0.665057 0.303618 0.074746 11.00000 0.04863 0.06622 = 0.05463 -0.00310 -0.02276 -0.01719 C19 1 0.853621 0.387641 0.071198 11.00000 0.04801 0.04224 = 0.05007 0.00137 -0.01982 -0.01028 AFIX 43 H19 2 0.801991 0.459175 0.054178 11.00000 -1.20000 AFIX 0 C20 1 1.501396 0.123355 0.754947 11.00000 0.04967 0.06120 = 0.05592 -0.01510 -0.02477 -0.00069 C21 1 1.353732 0.053580 0.664022 11.00000 0.05713 0.04433 = 0.04855 -0.01073 -0.02413 0.00649 AFIX 43 H21 2 1.429262 0.011370 0.613563 11.00000 -1.20000 AFIX 0 C22 1 0.774622 0.531692 0.339405 11.00000 0.05445 0.09801 = 0.05534 0.01958 -0.02475 -0.02791 AFIX 43 H22 2 0.818526 0.549834 0.267464 11.00000 -1.20000 AFIX 0 C23 1 0.725601 0.615544 0.415227 11.00000 0.05015 0.06478 = 0.09311 0.01124 -0.03694 -0.01726 AFIX 43 H23 2 0.736787 0.690745 0.396388 11.00000 -1.20000 AFIX 0 C24 1 0.699255 0.394552 0.466147 11.00000 0.05405 0.06283 = 0.10460 0.01988 -0.04434 -0.03007 C25 1 0.762675 0.422065 0.363513 11.00000 0.05049 0.08556 = 0.07148 -0.01673 -0.02888 -0.01048 AFIX 43 H25 2 0.798484 0.365047 0.308881 11.00000 -1.20000 AFIX 0 C26 1 0.628100 0.189685 0.089334 11.00000 0.05955 0.09279 = 0.07363 0.01183 -0.03123 -0.03771 AFIX 33 H26A 2 0.637095 0.155805 0.159783 11.00000 -1.20000 H26B 2 0.537392 0.201661 0.086760 11.00000 -1.20000 H26C 2 0.685899 0.137868 0.030897 11.00000 -1.20000 AFIX 0 C27 1 0.647248 0.482254 0.545236 11.00000 0.05212 0.12045 = 0.05376 0.01342 -0.02301 -0.03383 AFIX 43 H27 2 0.603035 0.464911 0.617338 11.00000 -1.20000 AFIX 0 C28 1 0.650462 0.354849 -0.035070 11.00000 0.05794 0.06167 = 0.06352 -0.00580 -0.03277 -0.00903 AFIX 33 H28A 2 0.674124 0.428701 -0.045498 11.00000 -1.20000 H28B 2 0.708189 0.302507 -0.093112 11.00000 -1.20000 H28C 2 0.559683 0.366299 -0.037250 11.00000 -1.20000 AFIX 0 C29 1 0.660074 0.591620 0.518794 11.00000 0.03565 0.08682 = 0.08621 -0.01849 -0.02340 -0.01612 C30 1 1.510905 0.250067 0.744166 11.00000 0.04807 0.07297 = 0.07276 -0.00088 -0.02810 -0.01175 AFIX 33 H30A 2 1.596357 0.254092 0.750713 11.00000 -1.20000 H30B 2 1.500569 0.280760 0.673086 11.00000 -1.20000 H30C 2 1.441793 0.295358 0.801890 11.00000 -1.20000 AFIX 0 C31 1 0.570956 0.385886 0.165559 11.00000 0.04590 0.11817 = 0.06698 -0.02827 -0.01957 -0.01121 AFIX 33 H31A 2 0.594390 0.459805 0.156551 11.00000 -1.20000 H31B 2 0.481100 0.397278 0.160922 11.00000 -1.20000 H31C 2 0.577782 0.352675 0.236717 11.00000 -1.20000 AFIX 0 C32 1 1.517263 0.078266 0.867380 11.00000 0.05852 0.06766 = 0.06509 -0.01149 -0.03526 0.00320 AFIX 33 H32A 2 1.602805 0.082681 0.873393 11.00000 -1.20000 H32B 2 1.448269 0.125001 0.924169 11.00000 -1.20000 H32C 2 1.510826 -0.001620 0.876232 11.00000 -1.20000 AFIX 0 C33 1 1.614097 0.052391 0.668990 11.00000 0.04723 0.10857 = 0.07295 -0.03910 -0.02216 -0.00294 AFIX 33 H33A 2 1.697241 0.059120 0.678619 11.00000 -1.20000 H33B 2 1.610204 -0.028166 0.676706 11.00000 -1.20000 H33C 2 1.607278 0.080610 0.596399 11.00000 -1.20000 AFIX 0 C34 1 0.609191 0.705511 0.579590 10.50000 0.04662 0.06967 = 0.06030 -0.00770 -0.02263 -0.01209 AFIX 33 H34A 2 0.561232 0.692775 0.654684 10.50000 -1.20000 H34B 2 0.682994 0.736866 0.579745 10.50000 -1.20000 H34C 2 0.550770 0.759812 0.543267 10.50000 -1.20000 AFIX 0 C35 1 1.055375 0.410488 0.418508 11.00000 0.02947 0.03424 = 0.02926 -0.00123 -0.00840 -0.00900 C37 1 0.699656 0.268658 0.463984 10.50000 0.06071 0.11268 = 0.07036 0.01179 -0.02664 -0.02942 AFIX 33 H37A 2 0.654890 0.244608 0.536373 10.50000 -1.20000 H37B 2 0.654331 0.257763 0.411130 10.50000 -1.20000 H37C 2 0.790006 0.222477 0.443056 10.50000 -1.20000 AFIX 0 H1 2 0.886371 0.299893 0.698378 11.00000 0.06492 H36 2 1.167812 0.430497 0.231375 11.00000 0.05874 HKLF 4 REM 151208TT-2 REM R1 = 0.0601 for 3452 Fo > 4sig(Fo) and 0.0926 for all 5647 data REM 405 parameters refined using 0 restraints END WGHT 0.1033 0.0000 REM Instructions for potential hydrogen bonds HTAB C6 O3 EQIV $1 -x+2, -y, -z+1 HTAB C6 O3_$1 HTAB C8 O2 HTAB C8 O3_$1 EQIV $2 -x+2, -y+1, -z+1 HTAB N1 O1_$2 HTAB N36 O1 REM Highest difference peak 0.340, deepest hole -0.719, 1-sigma level 0.082 Q1 1 1.1247 0.2794 0.1065 11.00000 0.05 0.34 Q2 1 1.6820 0.3423 0.5169 11.00000 0.05 0.33 Q3 1 1.7206 0.2041 0.5264 11.00000 0.05 0.31 Q4 1 0.8221 0.1061 0.8779 11.00000 0.05 0.28 Q5 1 0.6257 0.7909 0.5633 11.00000 0.05 0.27 Q6 1 1.6872 0.1163 0.6048 11.00000 0.05 0.27 Q7 1 0.4940 0.7203 0.5987 11.00000 0.05 0.26 Q8 1 0.6561 0.7245 0.6642 11.00000 0.05 0.25 Q9 1 0.9895 0.2357 0.8730 11.00000 0.05 0.25 Q10 1 0.9609 0.1267 0.2452 11.00000 0.05 0.25 Q11 1 1.4073 0.2726 -0.0016 11.00000 0.05 0.24 Q12 1 1.2460 0.1616 0.9274 11.00000 0.05 0.24 Q13 1 0.8557 0.2292 0.6105 11.00000 0.05 0.24 Q14 1 0.6615 0.6404 0.6113 11.00000 0.05 0.24 Q15 1 0.6848 0.7563 0.5004 11.00000 0.05 0.24 Q16 1 0.9499 0.1909 0.1002 11.00000 0.05 0.23 Q17 1 0.9285 0.0124 0.7172 11.00000 0.05 0.23 Q18 1 1.0450 0.2589 0.2759 11.00000 0.05 0.23 Q19 1 1.1094 0.5222 0.0765 11.00000 0.05 0.23 Q20 1 1.1175 0.1476 0.2786 11.00000 0.05 0.23 Q21 1 1.1611 0.5254 0.1604 11.00000 0.05 0.23 ; _shelxl_hkl_file ; 0 0 1 66.81 13.37 0 0 1 65.89 7.99 0 0 1 69.11 7.21 0 0 1 70.36 6.57 0 0 1 69.43 8.31 0 0 -1 67.11 6.43 0 0 -1 66.52 9.24 0 0 -1 71.68 7.28 0 0 -1 66.12 7.10 0 0 -1 63.60 7.12 0 0 2 476.67 27.48 0 0 2 454.29 23.88 0 0 2 477.16 28.52 0 0 2 447.86 26.53 0 0 2 477.25 25.23 0 0 2 477.39 29.85 0 0 -2 461.71 26.97 0 0 -2 451.24 26.81 0 0 -2 481.46 24.08 0 0 -2 489.57 26.03 0 0 3 4.80 12.07 0 0 3 2.45 10.61 0 0 3 -0.89 8.68 0 0 3 0.41 10.80 0 0 -3 1.30 8.50 0 0 -3 3.11 8.67 0 0 -3 -3.40 11.83 0 0 -3 1.98 11.92 0 0 -3 1.34 11.32 0 0 4 3246.88 137.70 0 0 4 3159.27 131.83 0 0 4 3039.79 130.41 0 0 4 3196.23 125.76 0 0 -4 3124.90 132.03 0 0 -4 3142.94 133.93 0 0 -4 3011.70 127.35 0 0 -4 3325.01 130.60 0 0 5 4507.13 192.58 0 0 5 4702.92 187.42 0 0 5 4414.06 185.87 0 0 5 4509.05 185.68 0 0 -5 4426.23 186.87 0 0 -5 4499.11 194.08 0 0 -5 4992.17 199.46 0 0 -5 4439.10 194.23 0 0 -5 4539.97 194.61 0 0 6 7.22 18.20 0 0 6 12.08 7.76 0 0 6 0.01 6.46 0 0 6 -0.19 10.39 0 0 -6 14.25 11.52 0 0 -6 11.63 12.63 0 0 -6 13.24 10.45 0 0 -6 1.95 20.73 0 0 -6 11.35 5.58 0 0 7 2.39 4.77 0 0 7 0.05 9.10 0 0 7 2.93 7.83 0 0 7 4.36 5.97 0 0 -7 2.16 10.95 0 0 -7 6.15 8.33 0 0 -7 1.19 10.24 0 0 -7 4.78 5.29 0 0 -7 3.32 4.25 0 0 -7 7.46 11.56 0 0 8 70.08 15.52 0 0 8 63.12 9.79 0 0 -8 81.26 17.69 0 0 -8 74.79 13.88 0 0 -8 69.06 20.04 0 0 -8 64.94 7.05 0 0 -8 69.52 18.45 0 0 9 83.41 16.57 0 0 -9 80.51 22.83 0 0 -9 73.34 20.69 0 0 10 70.43 16.85 0 0 -10 83.81 22.31 0 0 -10 88.87 17.48 0 0 11 116.98 20.51 0 0 -11 182.58 27.37 0 0 -11 154.64 21.92 0 0 12 0.10 15.32 0 0 -12 8.72 17.35 0 0 -12 34.78 17.02 0 0 -13 247.48 29.18 0 0 -13 131.96 19.02 0 0 14 -0.52 3.35 0 0 -14 0.14 3.93 0 0 -14 12.42 9.11 0 1 -14 14.96 10.24 0 -1 14 0.09 3.57 0 1 -13 152.13 22.36 0 -1 13 1.60 16.08 0 1 -12 24.34 16.78 0 1 -12 17.19 8.59 0 -1 12 -0.15 27.09 0 1 -11 324.07 28.33 0 1 -11 433.93 38.98 0 -1 11 346.35 31.94 0 1 -10 156.76 18.95 0 1 -10 183.17 27.71 0 -1 10 168.39 21.90 0 1 -9 30.58 16.20 0 1 -9 28.68 10.76 0 -1 9 17.43 11.84 0 1 -8 266.23 27.33 0 1 -8 277.65 21.22 0 1 -8 264.54 20.65 0 1 -8 270.83 28.28 0 -1 8 283.33 23.05 0 -1 8 261.80 23.34 0 -1 8 264.23 23.50 0 1 -7 364.39 24.53 0 1 -7 319.31 16.52 0 1 -7 348.07 30.93 0 1 -7 354.12 28.30 0 1 -7 350.23 23.25 0 1 -7 375.17 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18.34 0 7 9 72.84 16.89 0 -7 -9 95.84 18.89 0 7 10 169.54 20.70 0 7 10 60.54 18.53 0 -7 -10 197.40 23.51 0 7 11 3.09 6.38 0 -7 -11 0.26 9.86 0 7 12 8.51 5.37 0 -7 -12 51.60 12.38 0 8 -12 3.21 7.61 0 8 -11 196.99 25.98 0 -8 11 154.43 17.68 0 8 -10 23.29 16.64 0 -8 10 3.32 10.73 0 8 -9 137.68 29.55 0 -8 9 133.64 20.59 0 8 -8 125.24 25.98 0 8 -8 141.91 29.15 0 8 -7 47.03 20.97 0 8 -7 49.17 25.08 0 8 -6 1317.09 76.24 0 8 -6 1405.62 86.36 0 8 -5 8.99 16.05 0 8 -5 8.05 14.99 0 8 -4 579.91 43.36 0 8 -4 637.07 46.48 0 -8 4 552.10 32.89 0 8 -3 197.71 26.73 0 8 -3 175.72 23.38 0 -8 3 174.94 16.89 0 8 -2 76.94 15.55 0 8 -2 88.83 20.25 0 -8 2 83.60 13.86 0 8 -1 234.19 25.16 0 8 -1 221.75 20.34 0 8 -1 235.05 27.81 0 -8 1 243.07 19.25 0 8 0 173.53 14.94 0 8 0 191.18 24.90 0 8 0 188.36 24.28 0 -8 0 175.19 14.12 0 8 1 606.09 58.87 0 8 1 589.50 42.00 0 8 2 700.59 48.88 0 8 2 725.81 47.23 0 8 3 377.22 35.45 0 8 3 356.74 33.42 0 8 4 218.45 29.62 0 8 4 200.54 27.57 0 8 5 0.18 12.67 0 8 5 3.91 10.32 0 8 6 209.36 27.85 0 8 6 237.11 30.29 0 -8 -6 189.86 18.40 0 8 7 823.12 55.47 0 8 7 670.79 50.76 0 -8 -7 653.07 44.52 0 8 8 3.36 10.61 0 8 8 3.06 8.72 0 -8 -8 -0.05 7.53 0 8 9 56.49 16.44 0 8 9 120.41 19.07 0 -8 -9 98.84 16.46 0 8 10 42.74 12.53 0 8 10 25.67 10.78 0 -8 -10 31.20 12.67 0 8 11 10.57 5.94 0 8 11 8.62 6.47 0 -8 -11 -0.37 9.53 0 -8 -12 3.61 6.63 0 9 -11 57.65 16.52 0 -9 11 42.49 9.16 0 9 -10 3.42 13.08 0 -9 10 2.74 12.92 0 9 -9 383.94 40.82 0 -9 9 370.89 31.16 0 9 -8 27.27 20.83 0 9 -8 25.43 17.88 0 9 -7 8.24 16.57 0 9 -7 17.52 18.53 0 9 -6 9.12 19.20 0 9 -6 19.15 16.62 0 9 -5 26.91 19.10 0 9 -5 27.33 19.42 0 9 -4 475.19 41.73 0 9 -4 450.18 38.85 0 -9 4 406.57 27.71 0 9 -3 369.98 31.86 0 9 -3 409.85 38.03 0 -9 3 359.29 33.02 0 9 -2 123.29 17.98 0 9 -2 122.21 39.47 0 -9 2 124.36 16.55 0 9 -1 809.08 53.43 0 9 -1 651.95 37.40 0 9 0 55.87 20.62 0 9 0 73.96 19.87 0 9 1 45.81 18.88 0 9 1 56.71 20.02 0 9 2 1929.31 102.95 0 9 2 1941.09 104.01 0 9 3 1904.26 103.19 0 9 3 1913.71 105.47 0 9 4 1125.49 69.56 0 9 4 1140.09 72.39 0 9 5 75.75 21.55 0 9 5 19.37 17.47 0 9 6 7.21 15.49 0 9 6 9.17 12.69 0 9 7 9.91 12.27 0 9 7 10.60 14.95 0 9 8 72.07 18.70 0 9 8 37.26 15.28 0 9 9 258.94 35.60 0 -9 -9 155.31 23.80 0 9 10 70.59 12.16 0 9 10 2.65 10.78 0 10 -10 49.92 17.02 0 -10 10 40.16 9.83 0 10 -9 78.22 22.45 0 -10 9 78.78 15.27 0 10 -8 1.46 16.85 0 10 -8 52.79 16.43 0 -10 8 -1.16 12.48 0 10 -7 238.96 33.54 0 10 -7 247.79 31.69 0 10 -6 71.70 22.74 0 10 -6 71.39 20.85 0 10 -5 45.29 30.87 0 10 -5 50.24 21.27 0 10 -4 248.26 32.86 0 10 -4 226.46 26.70 0 -10 4 152.82 17.12 0 10 -3 52.36 20.77 0 10 -3 33.91 22.61 0 -10 3 39.89 11.46 0 10 -2 103.06 16.49 0 10 -2 189.76 28.51 0 -10 2 158.28 18.42 0 10 -1 459.27 41.29 0 -10 1 458.59 33.64 0 10 0 65.13 22.22 0 10 1 325.21 36.00 0 10 1 312.21 34.95 0 10 2 112.05 29.68 0 10 2 590.65 43.33 0 10 3 71.17 21.75 0 10 3 90.15 25.01 0 10 4 163.93 29.65 0 10 4 152.40 27.46 0 10 5 63.93 23.11 0 10 5 55.22 19.69 0 10 6 1090.12 68.19 0 10 6 905.52 60.72 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7 10 176.62 51.60 6 7 11 104.87 27.95 -6 -7 -11 99.52 35.78 6 7 12 1.88 12.21 -6 -7 -12 -0.02 19.57 6 7 13 -0.17 8.71 -6 -7 -13 -0.95 13.43 6 8 -9 3.24 7.13 -6 -8 9 1.09 8.21 6 8 -8 5.89 9.58 -6 -8 8 -1.48 8.73 6 8 -7 53.43 19.18 -6 -8 7 49.88 15.34 6 8 -6 30.51 18.58 -6 -8 6 25.41 13.35 6 8 -5 194.24 29.87 -6 -8 5 180.30 21.78 6 8 -4 826.78 57.40 -6 -8 4 792.56 47.78 6 8 -3 0.88 8.80 -6 -8 3 -0.18 5.16 6 8 -2 122.21 19.10 6 8 -2 135.88 25.73 6 8 -1 -1.46 4.77 6 8 -1 3.67 7.36 6 8 0 26.60 9.09 6 8 0 29.53 15.13 6 8 1 330.37 24.40 6 8 1 335.56 27.98 6 8 2 14.98 8.89 6 8 2 10.59 9.65 6 8 3 -0.09 6.84 6 8 3 0.43 5.82 6 8 3 3.31 5.58 6 8 4 145.50 18.28 6 8 4 141.39 18.99 6 8 5 10.64 17.67 6 8 5 425.53 29.63 6 8 6 312.27 32.17 6 8 6 294.24 30.40 6 8 7 262.86 33.02 6 8 7 257.11 32.28 6 8 8 220.66 32.69 6 8 8 193.32 47.32 6 8 9 5.43 16.73 6 8 9 8.71 26.93 6 8 10 3.43 14.32 -6 -8 -10 0.59 14.75 6 8 11 7.43 15.26 -6 -8 -11 -0.04 18.21 6 8 12 27.46 16.21 -6 -8 -12 -0.58 22.27 6 8 13 412.64 33.92 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165.40 23.30 10 4 9 149.68 22.25 -10 -4 -9 89.38 16.31 10 4 10 140.08 23.38 10 4 10 107.34 25.13 10 4 11 55.34 19.30 10 4 11 41.92 18.20 10 4 12 1.74 10.14 -10 -4 -12 0.05 13.09 10 5 -6 0.90 6.10 10 5 -5 1.56 8.13 -10 -5 5 0.89 7.06 10 5 -4 16.28 13.43 10 5 -4 12.35 13.15 10 5 -3 191.42 27.55 10 5 -3 195.21 28.07 10 5 -2 -0.50 9.99 10 5 -2 1.74 10.88 10 5 -1 402.28 38.49 10 5 -1 408.57 41.33 10 5 0 248.09 31.32 10 5 0 251.35 35.98 10 5 1 4.74 10.28 10 5 1 -5.29 11.85 10 5 2 2.68 12.75 10 5 2 1.84 14.68 10 5 3 32.68 19.18 -10 -5 -3 19.81 20.04 10 5 4 198.31 29.39 -10 -5 -4 166.41 29.48 10 5 5 24.03 26.49 -10 -5 -5 10.29 14.15 10 5 6 -0.28 13.67 -10 -5 -6 10.66 11.32 10 5 7 -0.89 17.01 10 5 7 3.29 10.13 -10 -5 -7 83.06 14.01 10 5 8 7.15 10.22 10 5 8 0.50 14.26 -10 -5 -8 6.98 8.55 10 5 9 49.97 16.24 10 5 9 42.10 18.47 10 5 10 6.05 11.86 10 5 10 0.24 17.64 10 5 11 97.17 21.00 10 5 11 85.09 27.02 10 5 12 22.44 14.70 -10 -5 -12 18.21 26.31 10 6 -5 -0.07 6.57 10 6 -5 3.52 7.87 10 6 -4 18.02 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4.98 11.27 10 7 5 3.42 11.13 -10 -7 -5 0.05 7.68 10 7 6 16.39 15.44 -10 -7 -6 9.80 9.24 10 7 7 -5.47 14.61 10 7 8 149.79 18.89 10 7 8 187.86 27.83 10 7 9 33.26 12.21 10 7 9 1.34 16.64 10 7 10 67.54 16.16 10 7 10 0.21 33.62 10 7 11 39.70 14.60 10 7 11 40.67 28.19 10 8 -4 64.58 18.11 10 8 -3 -0.08 5.08 10 8 -3 11.18 11.12 10 8 -2 130.71 17.23 10 8 -2 177.82 27.05 10 8 -1 45.87 13.32 10 8 -1 48.79 20.60 10 8 0 -0.14 7.29 10 8 0 -1.07 10.51 10 8 1 192.16 23.71 10 8 1 178.64 28.60 10 8 2 6.50 12.69 10 8 2 11.45 13.95 10 8 3 29.66 15.22 10 8 4 18.45 13.51 -10 -8 -4 5.83 10.90 10 8 5 202.20 24.03 -10 -8 -5 80.61 16.52 10 8 6 174.96 27.23 10 8 7 25.25 17.74 10 8 8 8.89 14.51 10 8 9 6.18 8.03 10 8 9 9.16 24.33 10 8 10 137.49 17.64 10 8 10 136.97 39.38 10 8 11 -0.07 5.57 -10 -8 -11 6.27 18.05 10 9 -3 -0.50 8.91 10 9 -2 -0.28 8.79 10 9 -1 -0.12 4.65 10 9 -1 7.57 10.75 10 9 0 0.08 4.20 10 9 0 -0.63 7.81 10 9 1 2.68 9.00 10 9 1 18.81 13.27 10 9 2 0.43 5.50 10 9 2 -0.89 6.75 10 9 3 1.20 9.50 -10 -9 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46.77 10.20 -11 3 -5 133.49 20.27 11 -3 6 52.14 13.74 11 -3 6 30.59 10.04 -11 3 -6 49.04 17.17 11 -3 7 1.74 6.55 11 -3 7 -0.30 5.74 -11 3 -7 -0.31 9.01 11 -3 8 0.52 6.09 11 -3 8 1.08 6.06 -11 3 -8 -5.56 8.97 11 -2 -2 1.00 6.95 11 -2 -1 153.76 19.45 11 -2 0 85.34 16.80 11 -2 1 39.02 13.55 -11 2 -1 13.69 9.77 11 -2 2 129.25 19.83 -11 2 -2 91.44 18.27 11 -2 3 -0.57 7.40 -11 2 -3 0.11 7.80 11 -2 4 6.79 10.09 -11 2 -4 -0.36 12.36 11 -2 5 7.85 9.77 -11 2 -5 1.00 13.45 11 -2 6 299.18 24.78 11 -2 6 180.89 20.89 -11 2 -6 291.15 32.78 11 -2 7 31.58 12.87 11 -2 7 39.87 12.52 -11 2 -7 49.39 18.45 11 -2 8 45.48 12.63 11 -2 8 49.95 13.87 -11 2 -8 43.31 18.53 11 -2 9 9.68 8.35 11 -2 9 8.00 10.14 -11 2 -9 3.91 13.72 11 -1 -3 51.38 10.56 11 -1 -3 26.47 9.14 11 -1 -2 12.08 8.23 11 -1 -2 -1.24 6.80 11 -1 -1 12.53 9.20 11 -1 -1 0.30 6.89 11 -1 0 0.92 6.73 11 -1 0 0.11 7.45 -11 1 0 -1.24 5.19 11 -1 1 35.39 15.48 11 -1 1 -0.78 6.21 -11 1 -1 1.14 9.63 11 -1 2 79.10 17.02 -11 1 -2 64.55 19.46 11 -1 3 136.97 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-6 30.87 17.46 12 4 7 0.29 7.99 -12 -4 -7 -1.97 8.73 12 4 8 0.70 6.82 -12 -4 -8 0.32 7.05 12 4 9 -1.02 8.49 12 5 -2 52.02 14.08 -12 -5 2 8.62 23.05 12 5 -1 13.85 12.22 -12 -5 1 3.58 12.60 12 5 0 224.26 24.67 -12 -5 0 128.49 26.57 12 5 1 58.90 17.11 -12 -5 -1 15.15 18.81 12 5 2 -1.27 7.53 -12 -5 -2 1.31 8.33 12 5 3 0.54 10.96 -12 -5 -3 7.48 20.56 12 5 4 0.20 12.39 -12 -5 -4 17.86 15.21 12 5 5 -0.58 13.81 -12 -5 -5 26.77 15.29 12 5 6 0.53 10.15 -12 -5 -6 3.45 10.47 12 5 7 0.78 8.50 -12 -5 -7 0.21 6.99 12 5 8 171.89 21.65 12 5 9 2.82 12.17 12 6 -1 11.79 11.16 -12 -6 1 6.96 13.23 12 6 0 2.95 8.32 -12 -6 0 -2.41 9.60 12 6 1 9.15 11.69 -12 -6 -1 2.56 13.58 12 6 2 112.80 20.42 -12 -6 -2 65.07 21.80 12 6 3 117.90 19.96 -12 -6 -3 62.95 22.17 12 6 4 -0.65 9.29 -12 -6 -4 -1.10 10.19 12 6 5 97.03 19.79 -12 -6 -5 82.02 19.43 12 6 6 14.06 11.85 -12 -6 -6 0.29 9.96 12 6 7 140.25 22.63 12 6 8 59.35 17.22 12 6 9 75.84 25.17 12 7 -1 7.67 8.64 -12 -7 1 6.36 12.32 12 7 0 162.27 20.10 -12 -7 0 165.54 26.51 12 7 1 0.14 14.41 -12 -7 -1 2.77 10.69 12 7 2 8.84 10.78 -12 -7 -2 0.92 12.50 12 7 3 2.12 8.59 -12 -7 -3 -0.67 8.73 12 7 4 77.24 17.49 -12 -7 -4 47.82 17.77 12 7 5 168.98 21.96 -12 -7 -5 121.96 18.92 12 7 6 4.08 11.72 12 7 7 107.10 20.28 12 7 8 6.77 11.63 12 8 1 8.20 8.61 -12 -8 -1 4.40 12.06 12 8 2 88.63 15.32 -12 -8 -2 46.46 17.42 12 8 3 7.79 9.35 -12 -8 -3 -1.26 9.15 12 8 4 7.96 9.97 -12 -8 -4 0.08 8.60 12 8 5 9.79 12.54 12 8 6 66.08 17.75 12 8 7 364.55 31.19 12 9 2 49.16 14.02 -12 -9 -2 4.23 10.27 12 9 3 7.33 8.48 12 9 4 249.69 23.23 12 9 5 1.30 7.55 -13 -1 -4 39.75 15.47 13 2 3 -0.61 3.80 -13 -2 -3 14.23 9.68 -13 -2 -4 3.54 11.37 -13 -2 -5 3.03 11.34 -13 -2 -6 59.24 17.79 13 3 2 0.02 5.04 -13 -3 -2 1.32 12.82 13 3 3 8.05 8.08 -13 -3 -3 2.84 22.71 13 3 4 33.52 10.42 -13 -3 -4 40.49 16.48 13 3 5 -0.05 9.25 -13 -3 -5 -2.61 9.90 13 3 6 0.38 3.03 -13 -3 -6 -1.49 6.98 13 4 2 6.49 8.58 -13 -4 -2 -0.56 12.44 13 4 3 16.78 10.89 -13 -4 -3 14.01 16.13 13 4 4 1.79 7.64 -13 -4 -4 2.73 11.71 13 4 5 10.91 9.35 -13 -4 -5 9.04 13.08 13 4 6 8.66 8.05 -13 -4 -6 -0.49 11.40 13 4 7 1.41 4.72 -13 -4 -7 -1.37 6.67 13 5 2 108.13 16.76 -13 -5 -2 90.05 21.70 13 5 3 47.92 14.17 -13 -5 -3 45.06 18.43 13 5 4 -1.76 7.75 -13 -5 -4 6.08 10.00 13 5 5 63.74 14.18 -13 -5 -5 23.76 27.88 13 5 6 -0.29 6.71 -13 -5 -6 -0.56 6.66 13 6 3 67.95 15.24 -13 -6 -3 57.02 18.29 13 6 4 3.67 8.57 -13 -6 -4 0.12 9.71 13 6 5 131.95 19.59 -13 -6 -5 96.03 26.17 ; loop_ _symmetry_equiv_pos_site_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags S1 S 1.20772(9) 0.27619(7) 0.12174(7) 0.0368(3) Uani 1 2 d . S2 S 0.96488(9) 0.11407(7) 0.71859(7) 0.0379(3) Uani 1 2 d . O1 O 1.1242(2) 0.5538(2) 0.29702(19) 0.0435(6) Uani 1 2 d . O2 O 1.2730(2) 0.16027(19) 0.13716(19) 0.0389(6) Uani 1 2 d . O3 O 0.9778(2) 0.02058(19) 0.65109(19) 0.0422(6) Uani 1 2 d . O4 O 1.2705(2) 0.3447(2) 0.03743(18) 0.0401(6) Uani 1 2 d . O5 O 0.8757(2) 0.12518(19) 0.82429(18) 0.0419(6) Uani 1 2 d . N1 N 0.9158(3) 0.2346(3) 0.6561(2) 0.0347(7) Uani 1 2 d . N36 N 1.1782(3) 0.3492(3) 0.2326(2) 0.0370(7) Uani 1 2 d . C2 C 0.9906(3) 0.3816(3) 0.5253(3) 0.0326(8) Uani 1 2 d . C3 C 1.1201(4) 0.1128(3) 0.7298(3) 0.0372(8) Uani 1 2 d . C4 C 1.1104(3) 0.3237(3) 0.3379(3) 0.0345(8) Uani 1 2 d . C5 C 1.0535(4) 0.2784(3) 0.1061(3) 0.0356(8) Uani 1 2 d . C6 C 1.0337(4) 0.1864(3) 0.4692(3) 0.0393(9) Uani 1 2 d . C7 C 1.0096(4) 0.1800(3) 0.1146(3) 0.0416(9) Uani 1 2 d . C8 C 1.0967(4) 0.2130(3) 0.3658(3) 0.0399(8) Uani 1 2 d . C9 C 0.9822(3) 0.2672(3) 0.5515(3) 0.0354(8) Uani 1 2 d . C10 C 1.0654(3) 0.5295(3) 0.3919(3) 0.0351(8) Uani 1 2 d . C11 C 0.9750(4) 0.3827(3) 0.0840(3) 0.0436(9) Uani 1 2 d . C12 C 0.8046(4) 0.2912(3) 0.0824(3) 0.0430(9) Uani 1 2 d . C13 C 0.8845(4) 0.1861(3) 0.1030(3) 0.0466(10) Uani 1 2 d . C14 C 1.1327(4) 0.1754(3) 0.8108(3) 0.0433(9) Uani 1 2 d . C15 C 1.2553(4) 0.1770(3) 0.8177(3) 0.0449(9) Uani 1 2 d . C16 C 1.2317(4) 0.0514(3) 0.6563(3) 0.0453(9) Uani 1 2 d . C17 C 1.3684(4) 0.1168(3) 0.7448(3) 0.0445(9) Uani 1 2 d . C18 C 0.6651(4) 0.3036(4) 0.0747(3) 0.0539(11) Uani 1 2 d . C19 C 0.8536(4) 0.3876(3) 0.0712(3) 0.0456(9) Uani 1 2 d . C20 C 1.5014(4) 0.1234(4) 0.7550(3) 0.0550(11) Uani 1 2 d . C21 C 1.3537(4) 0.0536(3) 0.6640(3) 0.0509(10) Uani 1 2 d . C22 C 0.7746(4) 0.5317(5) 0.3394(4) 0.0666(13) Uani 1 2 d . C23 C 0.7256(4) 0.6155(4) 0.4152(5) 0.0657(13) Uani 1 2 d . C24 C 0.6993(5) 0.3946(4) 0.4662(5) 0.0672(14) Uani 1 2 d . C25 C 0.7627(4) 0.4221(5) 0.3635(4) 0.0668(13) Uani 1 2 d . C26 C 0.6281(4) 0.1897(4) 0.0893(4) 0.0696(14) Uani 1 2 d . C27 C 0.6472(4) 0.4823(5) 0.5452(4) 0.0720(14) Uani 1 2 d . C28 C 0.6505(4) 0.3549(4) -0.0351(3) 0.0584(11) Uani 1 2 d . C29 C 0.6601(4) 0.5916(5) 0.5188(5) 0.0669(13) Uani 1 2 d . C30 C 1.5109(4) 0.2501(4) 0.7442(4) 0.0627(12) Uani 1 2 d . C31 C 0.5710(4) 0.3859(5) 0.1656(4) 0.0762(15) Uani 1 2 d . C32 C 1.5173(4) 0.0783(4) 0.8674(3) 0.0628(12) Uani 1 2 d . C33 C 1.6141(4) 0.0524(5) 0.6690(4) 0.0758(15) Uani 1 2 d . C34 C 0.6092(8) 0.7055(7) 0.5796(7) 0.057(2) Uani 0.5 2 d . C35 C 1.0554(3) 0.4105(3) 0.4185(3) 0.0306(7) Uani 1 2 d . C37 C 0.6997(9) 0.2687(9) 0.4640(8) 0.079(3) Uani 0.5 2 d . H6 H 1.02497 0.11016 0.48533 0.0471 Uiso 1 2 calc R H7 H 1.06362 0.10824 0.12831 0.0499 Uiso 1 2 calc R H8 H 1.13156 0.15489 0.31218 0.0479 Uiso 1 2 calc R H11 H 1.00519 0.45058 0.0778 0.0524 Uiso 1 2 calc R H13 H 0.85418 0.11829 0.1092 0.0559 Uiso 1 2 calc R H14 H 1.05707 0.21704 0.86157 0.0520 Uiso 1 2 calc R H15 H 1.26276 0.22017 0.87342 0.0538 Uiso 1 2 calc R H16 H 1.22383 0.00799 0.60096 0.0543 Uiso 1 2 calc R H19 H 0.80199 0.45917 0.05418 0.0548 Uiso 1 2 calc R H21 H 1.42926 0.01137 0.61356 0.0611 Uiso 1 2 calc R H22 H 0.81853 0.54983 0.26746 0.0799 Uiso 1 2 calc R H23 H 0.73679 0.69074 0.39639 0.0789 Uiso 1 2 calc R H25 H 0.79848 0.36505 0.30888 0.0802 Uiso 1 2 calc R H26A H 0.63709 0.1558 0.15978 0.0836 Uiso 1 2 calc R H26B H 0.53739 0.20166 0.08676 0.0836 Uiso 1 2 calc R H26C H 0.6859 0.13787 0.0309 0.0836 Uiso 1 2 calc R H27 H 0.60303 0.46491 0.61734 0.0864 Uiso 1 2 calc R H28A H 0.67412 0.4287 -0.0455 0.0700 Uiso 1 2 calc R H28B H 0.70819 0.30251 -0.09311 0.0700 Uiso 1 2 calc R H28C H 0.55968 0.3663 -0.03725 0.0700 Uiso 1 2 calc R H30A H 1.59636 0.25409 0.75071 0.0752 Uiso 1 2 calc R H30B H 1.50057 0.28076 0.67309 0.0752 Uiso 1 2 calc R H30C H 1.44179 0.29536 0.80189 0.0752 Uiso 1 2 calc R H31A H 0.59439 0.4598 0.15655 0.0914 Uiso 1 2 calc R H31B H 0.4811 0.39728 0.16092 0.0914 Uiso 1 2 calc R H31C H 0.57778 0.35268 0.23672 0.0914 Uiso 1 2 calc R H32A H 1.60281 0.08268 0.87339 0.0753 Uiso 1 2 calc R H32B H 1.44827 0.125 0.92417 0.0753 Uiso 1 2 calc R H32C H 1.51083 -0.00162 0.87623 0.0753 Uiso 1 2 calc R H33A H 1.69724 0.05912 0.67862 0.0910 Uiso 1 2 calc R H33B H 1.6102 -0.02817 0.67671 0.0910 Uiso 1 2 calc R H33C H 1.60728 0.08061 0.5964 0.0910 Uiso 1 2 calc R H34A H 0.56123 0.69278 0.65468 0.0686 Uiso 0.5 2 calc R H34B H 0.68299 0.73687 0.57974 0.0686 Uiso 0.5 2 calc R H34C H 0.55077 0.75981 0.54327 0.0686 Uiso 0.5 2 calc R H37A H 0.65489 0.24461 0.53637 0.0942 Uiso 0.5 2 calc R H37B H 0.65433 0.25776 0.41113 0.0942 Uiso 0.5 2 calc R H37C H 0.79001 0.22248 0.44306 0.0942 Uiso 0.5 2 calc R H1 H 0.886(4) 0.300(4) 0.698(3) 0.065(13) Uiso 1 2 d . H36 H 1.168(4) 0.430(3) 0.231(3) 0.059(12) Uiso 1 2 d . 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 S1 0.0410(5) 0.0356(5) 0.0350(5) -0.0095(4) -0.0118(4) -0.0014(4) S2 0.0495(6) 0.0300(5) 0.0372(5) -0.0130(4) -0.0144(4) 0.0040(4) O1 0.0536(16) 0.0359(14) 0.0381(14) -0.0114(11) -0.0079(12) 0.0011(11) O2 0.0407(14) 0.0312(13) 0.0458(14) -0.0064(10) -0.0159(12) 0.0003(11) O3 0.0573(17) 0.0322(13) 0.0411(14) -0.0153(11) -0.0161(13) 0.0004(11) O4 0.0414(14) 0.0435(14) 0.0341(13) -0.0147(11) -0.0044(11) 0.0002(11) O5 0.0528(16) 0.0404(14) 0.0309(13) -0.0184(12) -0.0045(12) 0.0083(11) N1 0.0411(17) 0.0302(16) 0.0338(16) -0.0121(13) -0.0091(13) 0.0021(13) N36 0.0476(19) 0.0308(17) 0.0321(16) -0.0111(13) -0.0084(14) -0.0007(13) C2 0.0359(19) 0.0280(17) 0.041(2) -0.0114(14) -0.0194(16) 0.0032(14) C3 0.051(2) 0.0282(18) 0.038(2) -0.0136(16) -0.0176(17) 0.0038(15) C4 0.037(2) 0.0340(19) 0.0344(19) -0.0092(15) -0.0120(16) 0.0019(15) C5 0.046(2) 0.0316(19) 0.036(2) -0.0150(16) -0.0174(17) 0.0019(15) C6 0.054(2) 0.0311(19) 0.039(2) -0.0152(17) -0.0189(18) 0.0018(15) C7 0.049(2) 0.040(2) 0.038(2) -0.0125(17) -0.0150(18) 0.0069(16) C8 0.048(2) 0.034(2) 0.038(2) -0.0111(16) -0.0113(17) -0.0031(15) C9 0.041(2) 0.0302(18) 0.040(2) -0.0089(15) -0.0199(17) 0.0023(15) C10 0.0349(19) 0.039(2) 0.036(2) -0.0131(16) -0.0153(16) 0.0082(15) C11 0.054(2) 0.034(2) 0.050(2) -0.0146(17) -0.0225(19) 0.0034(17) C12 0.045(2) 0.046(2) 0.041(2) -0.0126(18) -0.0163(18) -0.0002(17) C13 0.060(3) 0.048(2) 0.042(2) -0.026(2) -0.0192(19) 0.0042(18) C14 0.054(2) 0.038(2) 0.040(2) -0.0104(18) -0.0147(18) -0.0025(16) C15 0.053(2) 0.044(2) 0.039(2) -0.0070(18) -0.0178(19) -0.0048(17) C16 0.058(3) 0.037(2) 0.043(2) -0.0016(18) -0.024(2) -0.0063(16) C17 0.047(2) 0.039(2) 0.047(2) -0.0008(17) -0.0205(19) -0.0039(17) C18 0.049(2) 0.066(3) 0.055(3) -0.017(2) -0.023(2) -0.003(2) C19 0.048(2) 0.042(2) 0.050(2) -0.0103(18) -0.0198(19) 0.0014(18) C20 0.050(3) 0.061(3) 0.056(3) -0.001(2) -0.025(2) -0.015(2) C21 0.057(3) 0.044(2) 0.049(2) 0.0065(19) -0.024(2) -0.0107(18) C22 0.054(3) 0.098(4) 0.055(3) -0.028(3) -0.025(2) 0.020(3) C23 0.050(3) 0.065(3) 0.093(4) -0.017(2) -0.037(3) 0.011(3) C24 0.054(3) 0.063(3) 0.105(4) -0.030(2) -0.044(3) 0.020(3) C25 0.050(3) 0.086(4) 0.071(3) -0.010(3) -0.029(3) -0.017(3) C26 0.060(3) 0.093(4) 0.074(3) -0.038(3) -0.031(3) 0.012(3) C27 0.052(3) 0.120(5) 0.054(3) -0.034(3) -0.023(2) 0.013(3) C28 0.058(3) 0.062(3) 0.064(3) -0.009(2) -0.033(2) -0.006(2) C29 0.036(2) 0.087(4) 0.086(4) -0.016(2) -0.023(2) -0.018(3) C30 0.048(3) 0.073(3) 0.073(3) -0.012(2) -0.028(2) -0.001(2) C31 0.046(3) 0.118(4) 0.067(3) -0.011(3) -0.020(2) -0.028(3) C32 0.059(3) 0.068(3) 0.065(3) 0.003(2) -0.035(2) -0.011(2) C33 0.047(3) 0.109(4) 0.073(3) -0.003(3) -0.022(2) -0.039(3) C34 0.047(5) 0.070(6) 0.060(5) -0.012(4) -0.023(4) -0.008(4) C35 0.0295(18) 0.0342(18) 0.0293(18) -0.0090(14) -0.0084(14) -0.0012(14) C37 0.061(6) 0.113(9) 0.070(7) -0.029(6) -0.027(5) 0.012(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; N N 0.0311 0.0180 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.3331 0.5567 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0492 0.0322 ; International Tables for Crystallography (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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O2 S1 O4 119.74(13) yes . . O2 S1 N36 109.61(16) yes . . O2 S1 C5 108.42(16) yes . . O4 S1 N36 103.53(16) yes . . O4 S1 C5 109.23(16) yes . . N36 S1 C5 105.37(16) yes . . O3 S2 O5 119.80(16) yes . . O3 S2 N1 108.54(16) yes . . O3 S2 C3 108.12(16) yes . . O5 S2 N1 104.29(13) yes . . O5 S2 C3 109.03(17) yes . . N1 S2 C3 106.26(17) yes . . S2 N1 C9 124.8(2) yes . . S1 N36 C4 127.1(3) yes . . C9 C2 C10 120.6(3) yes . 2_766 C9 C2 C35 120.0(3) yes . . C10 C2 C35 119.4(3) yes 2_766 . S2 C3 C14 120.0(3) yes . . S2 C3 C16 120.5(3) yes . . C14 C3 C16 119.5(4) yes . . N36 C4 C8 120.5(3) yes . . N36 C4 C35 120.5(3) yes . . C8 C4 C35 118.9(3) yes . . S1 C5 C7 121.7(3) yes . . S1 C5 C11 118.4(3) yes . . C7 C5 C11 119.9(4) yes . . C8 C6 C9 122.2(3) yes . . C5 C7 C13 119.7(3) yes . . C4 C8 C6 121.0(3) yes . . N1 C9 C2 122.2(3) yes . . N1 C9 C6 119.3(3) yes . . C2 C9 C6 118.4(3) yes . . O1 C10 C2 120.0(3) yes . 2_766 O1 C10 C35 119.2(3) yes . . C2 C10 C35 120.8(3) yes 2_766 . C5 C11 C19 120.0(4) yes . . C13 C12 C18 122.6(4) yes . . C13 C12 C19 118.1(4) yes . . C18 C12 C19 119.3(3) yes . . C7 C13 C12 120.5(4) yes . . C3 C14 C15 119.9(3) yes . . C14 C15 C17 121.6(4) yes . . C3 C16 C21 120.0(4) yes . . C15 C17 C20 119.4(4) yes . . C15 C17 C21 117.6(4) yes . . C20 C17 C21 123.0(3) yes . . C12 C18 C26 112.0(3) yes . . C12 C18 C28 110.4(3) yes . . C12 C18 C31 107.9(4) yes . . C26 C18 C28 108.7(4) yes . . C26 C18 C31 109.1(4) yes . . C28 C18 C31 108.8(3) yes . . C11 C19 C12 121.8(3) yes . . C17 C20 C30 109.6(3) yes . . C17 C20 C32 109.9(3) yes . . C17 C20 C33 112.3(4) yes . . C30 C20 C32 108.1(4) yes . . C30 C20 C33 109.0(4) yes . . C32 C20 C33 107.9(3) yes . . C16 C21 C17 121.3(3) yes . . C23 C22 C25 121.9(4) yes . . C22 C23 C29 119.9(5) yes . . C25 C24 C27 118.2(5) yes . . C25 C24 C37 106.3(5) yes . . C27 C24 C37 135.4(6) yes . . C22 C25 C24 119.9(5) yes . . C24 C27 C29 120.7(5) yes . . C23 C29 C27 119.3(5) yes . . C23 C29 C34 106.4(5) yes . . C27 C29 C34 134.2(5) yes . . C2 C35 C4 119.4(3) yes . . C2 C35 C10 119.9(3) yes . . C4 C35 C10 120.8(3) yes . . S2 N1 H1 116(3) no . . C9 N1 H1 107(3) no . . S1 N36 H36 122(2) no . . C4 N36 H36 105(2) no . . C8 C6 H6 118.911 no . . C9 C6 H6 118.902 no . . C5 C7 H7 120.131 no . . C13 C7 H7 120.137 no . . C4 C8 H8 119.496 no . . C6 C8 H8 119.500 no . . C5 C11 H11 119.995 no . . C19 C11 H11 119.997 no . . C7 C13 H13 119.738 no . . C12 C13 H13 119.752 no . . C3 C14 H14 120.033 no . . C15 C14 H14 120.035 no . . C14 C15 H15 119.195 no . . C17 C15 H15 119.191 no . . C3 C16 H16 119.998 no . . C21 C16 H16 119.997 no . . C11 C19 H19 119.112 no . . C12 C19 H19 119.113 no . . C16 C21 H21 119.357 no . . C17 C21 H21 119.354 no . . C23 C22 H22 119.037 no . . C25 C22 H22 119.029 no . . C22 C23 H23 120.037 no . . C29 C23 H23 120.039 no . . C22 C25 H25 120.065 no . . C24 C25 H25 120.050 no . . C18 C26 H26A 109.475 no . . C18 C26 H26B 109.478 no . . C18 C26 H26C 109.475 no . . H26A C26 H26B 109.462 no . . H26A C26 H26C 109.463 no . . H26B C26 H26C 109.474 no . . C24 C27 H27 119.647 no . . C29 C27 H27 119.648 no . . C18 C28 H28A 109.471 no . . C18 C28 H28B 109.471 no . . C18 C28 H28C 109.473 no . . H28A C28 H28B 109.468 no . . H28A C28 H28C 109.470 no . . H28B C28 H28C 109.474 no . . C20 C30 H30A 109.465 no . . C20 C30 H30B 109.472 no . . C20 C30 H30C 109.474 no . . H30A C30 H30B 109.465 no . . H30A C30 H30C 109.480 no . . H30B C30 H30C 109.473 no . . C18 C31 H31A 109.472 no . . C18 C31 H31B 109.468 no . . C18 C31 H31C 109.473 no . . H31A C31 H31B 109.471 no . . H31A C31 H31C 109.475 no . . H31B C31 H31C 109.468 no . . C20 C32 H32A 109.468 no . . C20 C32 H32B 109.476 no . . C20 C32 H32C 109.473 no . . H32A C32 H32B 109.475 no . . H32A C32 H32C 109.464 no . . H32B C32 H32C 109.472 no . . C20 C33 H33A 109.467 no . . C20 C33 H33B 109.469 no . . C20 C33 H33C 109.470 no . . H33A C33 H33B 109.476 no . . H33A C33 H33C 109.472 no . . H33B C33 H33C 109.473 no . . C29 C34 H34A 109.476 no . . C29 C34 H34B 109.474 no . . C29 C34 H34C 109.470 no . . H34A C34 H34B 109.474 no . . H34A C34 H34C 109.467 no . . H34B C34 H34C 109.466 no . . C24 C37 H37A 109.468 no . . C24 C37 H37B 109.476 no . . C24 C37 H37C 109.473 no . . H37A C37 H37B 109.464 no . . H37A C37 H37C 109.468 no . . H37B C37 H37C 109.479 no . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_2 S1 O2 1.425(2) yes . S1 O4 1.435(2) yes . S1 N36 1.642(3) yes . S1 C5 1.756(4) yes . S2 O3 1.431(3) yes . S2 O5 1.425(2) yes . S2 N1 1.642(3) yes . S2 C3 1.748(4) yes . O1 C10 1.257(4) yes . N1 C9 1.414(4) yes . N36 C4 1.399(4) yes . C2 C9 1.415(5) yes . C2 C10 1.461(5) yes 2_766 C2 C35 1.416(4) yes . C3 C14 1.389(6) yes . C3 C16 1.393(4) yes . C4 C8 1.390(5) yes . C4 C35 1.424(5) yes . C5 C7 1.378(6) yes . C5 C11 1.389(5) yes . C6 C8 1.366(5) yes . C6 C9 1.389(5) yes . C7 C13 1.407(6) yes . C10 C35 1.474(5) yes . C11 C19 1.375(6) yes . C12 C13 1.398(5) yes . C12 C18 1.534(6) yes . C12 C19 1.385(6) yes . C14 C15 1.380(6) yes . C15 C17 1.394(5) yes . C16 C21 1.379(7) yes . C17 C20 1.526(7) yes . C17 C21 1.401(6) yes . C18 C26 1.515(7) yes . C18 C28 1.523(6) yes . C18 C31 1.547(6) yes . C20 C30 1.552(7) yes . C20 C32 1.538(6) yes . C20 C33 1.525(5) yes . C22 C23 1.358(7) yes . C22 C25 1.365(8) yes . C23 C29 1.368(7) yes . C24 C25 1.364(7) yes . C24 C27 1.418(8) yes . C24 C37 1.521(12) yes . C27 C29 1.369(9) yes . C29 C34 1.531(10) yes . N1 H1 0.93(4) no . N36 H36 0.96(4) no . C6 H6 0.950 no . C7 H7 0.950 no . C8 H8 0.950 no . C11 H11 0.950 no . C13 H13 0.950 no . C14 H14 0.950 no . C15 H15 0.950 no . C16 H16 0.950 no . C19 H19 0.950 no . C21 H21 0.950 no . C22 H22 0.950 no . C23 H23 0.950 no . C25 H25 0.950 no . C26 H26A 0.980 no . C26 H26B 0.980 no . C26 H26C 0.980 no . C27 H27 0.950 no . C28 H28A 0.980 no . C28 H28B 0.980 no . C28 H28C 0.980 no . C30 H30A 0.980 no . C30 H30B 0.980 no . C30 H30C 0.980 no . C31 H31A 0.980 no . C31 H31B 0.980 no . C31 H31C 0.980 no . C32 H32A 0.980 no . C32 H32B 0.980 no . C32 H32C 0.980 no . C33 H33A 0.980 no . C33 H33B 0.980 no . C33 H33C 0.980 no . C34 H34A 0.980 no . C34 H34B 0.980 no . C34 H34C 0.980 no . C37 H37A 0.980 no . C37 H37B 0.980 no . C37 H37C 0.980 no . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_2 S1 C8 3.130(4) no . S2 C6 3.174(4) no . O1 N1 2.569(4) no 2_766 O1 N36 2.536(4) no . O1 C4 2.819(4) no . O1 C9 2.813(4) no 2_766 O2 C4 3.183(4) no . O2 C7 2.938(5) no . O2 C8 3.038(4) no . O3 C6 2.981(4) no . O3 C9 3.149(4) no . O3 C16 2.929(5) no . O4 C11 3.053(5) no . O5 C14 2.996(5) no . N1 C10 2.912(5) no 2_766 N1 C14 3.416(6) no . N36 C10 2.890(4) no . N36 C11 3.251(6) no . C2 C2 2.926(5) no 2_766 C2 C8 2.792(5) no . C3 C9 3.284(5) no . C3 C17 2.803(6) no . C4 C5 3.314(6) no . C4 C9 2.822(5) no . C5 C8 3.490(5) no . C5 C12 2.800(6) no . C6 C35 2.784(5) no . C7 C19 2.763(5) no . C10 C10 2.867(5) no 2_766 C11 C13 2.768(6) no . C13 C26 2.863(7) no . C13 C31 3.584(5) no . C14 C21 2.767(5) no . C15 C16 2.764(6) no . C15 C30 3.036(6) no . C15 C32 3.044(6) no . C19 C28 3.040(7) no . C19 C31 3.008(6) no . C21 C33 2.878(7) no . C22 C27 2.716(7) no . C23 C24 2.763(7) no . C25 C29 2.762(8) no . C35 C35 2.909(5) no 2_766 O1 C27 3.566(6) no 2_766 O2 C32 3.187(4) no 2_856 O3 C6 3.086(5) no 2_756 O3 C8 3.169(5) no 2_756 O4 C19 3.508(4) no 2_765 O5 C28 3.442(4) no 1_556 C2 C23 3.421(7) no 2_766 C2 C24 3.456(7) no . C2 C25 3.596(7) no . C2 C27 3.599(6) no . C4 C34 3.456(10) no 2_766 C6 O3 3.086(5) no 2_756 C6 C37 3.569(11) no . C8 O3 3.169(5) no 2_756 C9 C24 3.523(7) no . C9 C37 3.580(12) no . C10 C22 3.439(7) no . C10 C23 3.544(6) no . C10 C27 3.439(7) no 2_766 C10 C29 3.458(6) no 2_766 C11 C11 3.479(5) no 2_765 C19 O4 3.508(4) no 2_765 C22 C10 3.439(7) no . C22 C35 3.448(6) no . C23 C2 3.421(7) no 2_766 C23 C10 3.544(6) no . C23 C35 3.578(7) no 2_766 C24 C2 3.456(7) no . C24 C9 3.523(7) no . C25 C2 3.596(7) no . C25 C35 3.449(7) no . C27 O1 3.566(6) no 2_766 C27 C2 3.599(6) no . C27 C10 3.439(7) no 2_766 C28 O5 3.442(4) no 1_554 C29 C10 3.458(6) no 2_766 C29 C35 3.435(7) no 2_766 C31 C34 3.566(9) no 2_666 C32 O2 3.187(4) no 2_856 C34 C4 3.456(10) no 2_766 C34 C31 3.566(9) no 2_666 C34 C35 3.600(9) no 2_766 C34 C37 3.526(15) no 2_666 C35 C22 3.448(6) no . C35 C23 3.578(7) no 2_766 C35 C25 3.449(7) no . C35 C29 3.435(7) no 2_766 C35 C34 3.600(9) no 2_766 C37 C6 3.569(11) no . C37 C9 3.580(12) no . C37 C34 3.526(15) no 2_666 S1 H7 2.8588 no . S1 H8 2.7752 no . S1 H11 2.7947 no . S2 H6 2.8745 no . S2 H14 2.8242 no . S2 H16 2.8383 no . O1 H1 1.74(4) no 2_766 O1 H36 1.66(4) no . O2 H7 2.5701 no . O2 H8 2.3502 no . O2 H36 3.37(4) no . O3 H6 2.2901 no . O3 H16 2.5665 no . O3 H1 3.32(4) no . O4 H11 2.7856 no . O4 H36 2.60(4) no . O5 H14 2.6809 no . O5 H1 2.56(4) no . N1 H6 2.5720 no . N1 H14 3.3771 no . N36 H8 2.5961 no . N36 H11 3.0940 no . C2 H6 3.2657 no . C2 H1 2.45(4) no . C3 H6 3.5718 no . C3 H15 3.2502 no . C3 H21 3.2553 no . C3 H1 3.05(4) no . C4 H6 3.2485 no . C5 H8 3.1466 no . C5 H13 3.2631 no . C5 H19 3.2473 no . C5 H36 3.21(5) no . C6 H16 3.3060 no . C6 H1 3.16(4) no . C7 H8 3.1392 no . C7 H11 3.2522 no . C8 H7 3.5289 no . C8 H36 3.17(4) no . C9 H8 3.2612 no . C10 H1 2.39(4) no 2_766 C10 H36 2.31(4) no . C11 H7 3.2546 no . C11 H36 3.38(5) no . C12 H7 3.2906 no . C12 H11 3.2640 no . C12 H26A 2.7033 no . C12 H26B 3.3667 no . C12 H26C 2.7354 no . C12 H28A 2.6744 no . C12 H28B 2.7213 no . C12 H28C 3.3553 no . C12 H31A 2.6566 no . C12 H31B 3.3431 no . C12 H31C 2.6845 no . C13 H19 3.2446 no . C13 H26A 2.7252 no . C13 H26C 2.7982 no . C13 H28B 3.5774 no . C13 H31C 3.4922 no . C14 H16 3.2619 no . C14 H1 3.38(5) no . C15 H21 3.2511 no . C15 H30B 3.2916 no . C15 H30C 2.7406 no . C15 H32B 2.7482 no . C15 H32C 3.3035 no . C16 H6 3.4891 no . C16 H14 3.2626 no . C17 H14 3.2747 no . C17 H16 3.2782 no . C17 H30A 3.3597 no . C17 H30B 2.7026 no . C17 H30C 2.7026 no . C17 H32A 3.3529 no . C17 H32B 2.6954 no . C17 H32C 2.6954 no . C17 H33A 3.3708 no . C17 H33B 2.7296 no . C17 H33C 2.7296 no . C18 H13 2.7366 no . C18 H19 2.6476 no . C19 H13 3.2467 no . C19 H28A 2.7208 no . C19 H28B 3.3337 no . C19 H31A 2.6860 no . C19 H31C 3.2842 no . C20 H15 2.6528 no . C20 H21 2.7354 no . C21 H15 3.2511 no . C21 H30B 3.5450 no . C21 H32C 3.5433 no . C21 H33B 2.7848 no . C21 H33C 2.7748 no . C23 H25 3.2322 no . C23 H27 3.2197 no . C23 H34A 3.1675 no . C23 H34B 2.5288 no . C23 H34C 2.5288 no . C24 H22 3.2142 no . C25 H23 3.2331 no . C25 H27 3.2444 no . C25 H37A 3.1562 no . C25 H37B 2.5170 no . C25 H37C 2.5169 no . C26 H13 2.4912 no . C26 H28A 3.3189 no . C26 H28B 2.6530 no . C26 H28C 2.6530 no . C26 H31A 3.3407 no . C26 H31B 2.6821 no . C26 H31C 2.6822 no . C27 H23 3.2221 no . C27 H25 3.2548 no . C27 H34A 2.8133 no . C27 H34B 3.2756 no . C27 H34C 3.2443 no . C27 H37A 2.8583 no . C27 H37B 3.2960 no . C27 H37C 3.3155 no . C28 H19 2.8358 no . C28 H26A 3.3207 no . C28 H26B 2.6509 no . C28 H26C 2.6509 no . C28 H31A 2.6943 no . C28 H31B 2.6705 no . C28 H31C 3.3453 no . C29 H22 3.2126 no . C30 H15 2.8630 no . C30 H32A 2.6812 no . C30 H32B 2.6738 no . C30 H32C 3.3555 no . C30 H33A 2.6722 no . C30 H33B 3.3577 no . C30 H33C 2.6975 no . C31 H19 2.8622 no . C31 H26A 2.6857 no . C31 H26B 2.6627 no . C31 H26C 3.3471 no . C31 H28A 2.6866 no . C31 H28B 3.3500 no . C31 H28C 2.6664 no . C32 H15 2.8654 no . C32 H30A 2.6833 no . C32 H30B 3.3526 no . C32 H30C 2.6788 no . C32 H33A 2.6441 no . C32 H33B 2.6631 no . C32 H33C 3.3313 no . C33 H21 2.5020 no . C33 H30A 2.6669 no . C33 H30B 2.7164 no . C33 H30C 3.3519 no . C33 H32A 2.6360 no . C33 H32B 3.3284 no . C33 H32C 2.6779 no . C34 H23 2.3667 no . C34 H27 2.9201 no . C35 H8 3.2841 no . C35 H36 2.39(4) no . C37 H25 2.3552 no . C37 H27 2.9811 no . H6 H8 2.2932 no . H6 H16 2.9371 no . H6 H1 3.4496 no . H7 H8 2.7986 no . H7 H13 2.3548 no . H8 H36 3.4913 no . H11 H19 2.3127 no . H11 H36 2.9649 no . H13 H26A 2.2249 no . H13 H26B 3.4559 no . H13 H26C 2.2935 no . H14 H15 2.3187 no . H14 H1 3.1278 no . H15 H30B 3.2983 no . H15 H30C 2.3047 no . H15 H32B 2.3068 no . H15 H32C 3.3014 no . H16 H21 2.3200 no . H19 H28A 2.2553 no . H19 H28B 3.2955 no . H19 H31A 2.2908 no . H19 H31C 3.3333 no . H21 H33A 3.4686 no . H21 H33B 2.2782 no . H21 H33C 2.2688 no . H22 H23 2.2944 no . H22 H25 2.3021 no . H23 H34A 3.3290 no . H23 H34B 2.3317 no . H23 H34C 2.3752 no . H25 H37A 3.3186 no . H25 H37B 2.3499 no . H25 H37C 2.3318 no . H26A H28B 3.5499 no . H26A H28C 3.5499 no . H26A H31A 3.5758 no . H26A H31B 2.9772 no . H26A H31C 2.5031 no . H26B H28A 3.5466 no . H26B H28B 2.9350 no . H26B H28C 2.4603 no . H26B H31A 3.5585 no . H26B H31B 2.4783 no . H26B H31C 2.9435 no . H26C H28A 3.5466 no . H26C H28B 2.4603 no . H26C H28C 2.9350 no . H26C H31B 3.5736 no . H26C H31C 3.5845 no . H27 H34A 2.7284 no . H27 H34B 3.5733 no . H27 H34C 3.5509 no . H27 H37A 2.7939 no . H28A H31A 2.5144 no . H28A H31B 2.9576 no . H28A H31C 3.5841 no . H28B H31A 3.5933 no . H28B H31B 3.5657 no . H28C H31A 2.9631 no . H28C H31B 2.4670 no . H28C H31C 3.5573 no . H30A H32A 2.4931 no . H30A H32B 2.9551 no . H30A H32C 3.5828 no . H30A H33A 2.4613 no . H30A H33B 3.5638 no . H30A H33C 2.9510 no . H30B H32A 3.5780 no . H30B H32B 3.5702 no . H30B H33A 2.9872 no . H30B H33C 2.5417 no . H30C H31A 2.9506 no 2_766 H30C H32A 2.9593 no . H30C H32B 2.4804 no . H30C H32C 3.5759 no . H30C H33A 3.5562 no . H30C H33C 3.5991 no . H32A H33A 2.4276 no . H32A H33B 2.9176 no . H32A H33C 3.5354 no . H32B H33A 3.5332 no . H32B H33B 3.5676 no . H32C H33A 2.9516 no . H32C H33B 2.4928 no . H32C H33C 3.5762 no . H1 H36 3.31(6) no 2_766 S1 H15 3.1613 no 1_554 S1 H26B 3.4107 no 1_655 S1 H32B 3.3541 no 1_554 S2 H7 3.2218 no 2_756 S2 H28B 3.5687 no 1_556 S2 H33A 3.3558 no 1_455 O1 H22 3.4988 no . O1 H27 3.4204 no 2_766 O1 H28A 3.3866 no 2_765 O1 H28B 3.3822 no 2_765 O2 H15 3.4230 no 1_554 O2 H26B 2.9603 no 1_655 O2 H32A 2.8961 no 2_856 O2 H32B 2.8566 no 1_554 O2 H32C 2.6146 no 2_856 O2 H33A 3.4150 no 2_856 O2 H33B 3.1498 no 2_856 O3 H6 2.4579 no 2_756 O3 H7 3.0885 no 2_756 O3 H8 2.6424 no 2_756 O3 H33A 2.9222 no 1_455 O3 H37C 3.4033 no 2_756 O4 H15 2.7114 no 1_554 O4 H19 2.5925 no 2_765 O4 H26B 3.2021 no 1_655 O4 H28A 2.9659 no 2_765 O4 H28C 3.1269 no 1_655 O4 H30C 3.0879 no 1_554 O4 H31A 3.5683 no 2_765 O4 H31B 3.3512 no 1_655 O4 H32B 3.0546 no 1_554 O5 H7 2.7814 no 2_756 O5 H13 3.5848 no 1_556 O5 H26C 2.8619 no 1_556 O5 H28B 2.5187 no 1_556 O5 H30A 3.4165 no 1_455 O5 H32A 3.0569 no 1_455 O5 H33A 3.3251 no 1_455 N1 H28B 3.3995 no 1_556 N1 H30A 3.3318 no 1_455 N1 H33A 3.5311 no 1_455 N1 H37A 3.5847 no . N1 H37C 3.4143 no . N36 H31B 3.3861 no 1_655 N36 H34A 3.4634 no 2_766 N36 H34B 3.1645 no 2_766 C2 H23 3.3085 no 2_766 C2 H34B 3.4219 no 2_766 C3 H13 3.3325 no 2_756 C3 H23 3.2529 no 2_766 C4 H25 3.4582 no . C4 H34A 3.5919 no 2_766 C4 H34B 2.6772 no 2_766 C5 H14 3.2620 no 1_554 C5 H15 3.2152 no 1_554 C5 H25 3.2493 no . C6 H34B 3.3535 no 2_766 C6 H37C 2.7135 no . C7 H14 3.1484 no 1_554 C7 H25 3.4017 no . C8 H25 3.5615 no . C8 H33A 3.4646 no 2_856 C8 H33B 3.3443 no 2_856 C8 H34B 2.9135 no 2_766 C8 H37C 3.2117 no . C9 H23 3.5026 no 2_766 C9 H34B 3.5835 no 2_766 C9 H37C 3.0048 no . C10 H22 3.4611 no . C11 H11 2.7732 no 2_765 C11 H14 3.3881 no 1_554 C11 H19 3.4954 no 2_765 C11 H22 3.0446 no . C11 H25 3.0149 no . C12 H14 3.3533 no 1_554 C12 H25 3.0795 no . C13 H14 3.1925 no 1_554 C13 H25 3.3142 no . C14 H13 3.5872 no 2_756 C14 H22 3.5166 no 2_766 C14 H23 3.1747 no 2_766 C15 H22 3.3555 no 2_766 C15 H23 3.0497 no 2_766 C16 H13 3.5376 no 2_756 C16 H23 3.2163 no 2_766 C16 H33C 3.5107 no 2_856 C17 H23 3.0190 no 2_766 C17 H26A 3.4259 no 2_756 C19 H11 3.0266 no 2_765 C19 H14 3.4085 no 1_554 C19 H22 3.1875 no . C19 H25 2.9365 no . C20 H37A 3.2845 no 1_655 C21 H23 3.0953 no 2_766 C21 H26A 3.2501 no 2_756 C21 H34C 3.4512 no 2_766 C22 H30B 3.3170 no 2_766 C22 H30C 3.5416 no 2_766 C23 H30B 2.9627 no 2_766 C24 H30B 3.3756 no 1_455 C25 H31A 3.5736 no . C25 H31C 3.2265 no . C26 H32A 3.2529 no 1_454 C26 H32B 3.5200 no 1_454 C26 H32C 2.9869 no 2_756 C26 H34A 3.5366 no 2_666 C27 H30B 3.3300 no 1_455 C27 H31C 3.5198 no 2_666 C28 H28C 3.5830 no 2_665 C28 H30A 3.3436 no 1_454 C28 H31B 3.4561 no 2_665 C29 H30B 3.4569 no 2_766 C29 H31C 3.4568 no 2_666 C29 H37B 3.3710 no 2_666 C30 H23 3.5642 no 2_766 C30 H27 3.1837 no 1_655 C30 H28B 3.5908 no 1_656 C30 H28C 3.4567 no 1_656 C30 H37A 2.6850 no 1_655 C31 H25 3.4440 no . C31 H27 3.2703 no 2_666 C31 H28C 3.4686 no 2_665 C31 H34A 2.6070 no 2_666 C32 H26B 3.3690 no 1_656 C32 H26B 3.5560 no 2_756 C32 H26C 3.3823 no 1_656 C32 H32B 3.5099 no 2_857 C32 H32C 3.2892 no 2_857 C33 H8 3.2905 no 2_856 C33 H16 3.4567 no 2_856 C33 H37A 2.8177 no 1_655 C34 H31B 3.4186 no 2_666 C34 H31C 2.8322 no 2_666 C34 H33B 3.5425 no 1_465 C34 H37A 3.5170 no 2_666 C34 H37B 2.7863 no 2_666 C35 H34B 2.9739 no 2_766 C37 H16 3.3411 no 2_756 C37 H30A 3.5308 no 1_455 C37 H30B 2.9331 no 1_455 C37 H31C 3.5072 no . C37 H33A 3.5809 no 1_455 C37 H33C 2.9423 no 1_455 C37 H34A 3.5204 no 2_666 C37 H34C 2.8884 no 2_666 H6 O3 2.4579 no 2_756 H6 H6 2.8260 no 2_756 H6 H33A 3.4370 no 2_856 H6 H37C 2.7698 no . H7 S2 3.2218 no 2_756 H7 O3 3.0885 no 2_756 H7 O5 2.7814 no 2_756 H7 H14 3.5722 no 1_554 H8 O3 2.6424 no 2_756 H8 C33 3.2905 no 2_856 H8 H33A 2.7944 no 2_856 H8 H33B 2.8956 no 2_856 H8 H34B 3.3193 no 2_766 H8 H37C 3.5645 no . H11 C11 2.7732 no 2_765 H11 C19 3.0266 no 2_765 H11 H11 2.2538 no 2_765 H11 H19 2.7242 no 2_765 H11 H22 2.8221 no . H11 H25 3.4548 no . H13 O5 3.5848 no 1_554 H13 C3 3.3325 no 2_756 H13 C14 3.5872 no 2_756 H13 C16 3.5376 no 2_756 H14 C5 3.2620 no 1_556 H14 C7 3.1484 no 1_556 H14 C11 3.3881 no 1_556 H14 C12 3.3533 no 1_556 H14 C13 3.1925 no 1_556 H14 C19 3.4085 no 1_556 H14 H7 3.5722 no 1_556 H14 H22 3.5325 no 2_766 H14 H28B 3.5968 no 1_556 H15 S1 3.1613 no 1_556 H15 O2 3.4230 no 1_556 H15 O4 2.7114 no 1_556 H15 C5 3.2152 no 1_556 H15 H22 3.2527 no 2_766 H15 H23 3.5336 no 2_766 H16 C33 3.4567 no 2_856 H16 C37 3.3411 no 2_756 H16 H33A 3.5488 no 2_856 H16 H33B 3.5341 no 2_856 H16 H33C 2.7875 no 2_856 H16 H37A 3.4105 no 2_756 H16 H37B 3.1409 no 2_756 H16 H37C 2.9320 no 2_756 H19 O4 2.5925 no 2_765 H19 C11 3.4954 no 2_765 H19 H11 2.7242 no 2_765 H19 H22 3.0904 no . H19 H25 3.3590 no . H21 H21 2.8865 no 2_856 H21 H26A 3.4136 no 2_756 H21 H33C 3.1522 no 2_856 H21 H34C 3.0822 no 1_645 H21 H34C 3.2982 no 2_766 H22 O1 3.4988 no . H22 C10 3.4611 no . H22 C11 3.0446 no . H22 C14 3.5166 no 2_766 H22 C15 3.3555 no 2_766 H22 C19 3.1875 no . H22 H11 2.8221 no . H22 H14 3.5325 no 2_766 H22 H15 3.2527 no 2_766 H22 H19 3.0904 no . H22 H30B 3.4851 no 2_766 H22 H30C 3.2988 no 2_766 H22 H31A 3.5851 no . H23 C2 3.3085 no 2_766 H23 C3 3.2529 no 2_766 H23 C9 3.5026 no 2_766 H23 C14 3.1747 no 2_766 H23 C15 3.0497 no 2_766 H23 C16 3.2163 no 2_766 H23 C17 3.0190 no 2_766 H23 C21 3.0953 no 2_766 H23 C30 3.5642 no 2_766 H23 H15 3.5336 no 2_766 H23 H30B 2.9173 no 2_766 H23 H30C 3.5890 no 2_766 H25 C4 3.4582 no . H25 C5 3.2493 no . H25 C7 3.4017 no . H25 C8 3.5615 no . H25 C11 3.0149 no . H25 C12 3.0795 no . H25 C13 3.3142 no . H25 C19 2.9365 no . H25 C31 3.4440 no . H25 H11 3.4548 no . H25 H19 3.3590 no . H25 H31A 3.3046 no . H25 H31C 2.8684 no . H26A C17 3.4259 no 2_756 H26A C21 3.2501 no 2_756 H26A H21 3.4136 no 2_756 H26A H32C 2.9038 no 2_756 H26A H33B 3.5489 no 2_756 H26A H34A 3.0816 no 2_666 H26B S1 3.4107 no 1_455 H26B O2 2.9603 no 1_455 H26B O4 3.2021 no 1_455 H26B C32 3.3690 no 1_454 H26B C32 3.5560 no 2_756 H26B H32A 3.0079 no 1_454 H26B H32B 2.8405 no 1_454 H26B H32C 2.5820 no 2_756 H26B H34A 3.4240 no 2_666 H26C O5 2.8619 no 1_554 H26C C32 3.3823 no 1_454 H26C H32A 2.6280 no 1_454 H26C H32B 3.3105 no 1_454 H26C H32C 2.9781 no 2_756 H27 O1 3.4204 no 2_766 H27 C30 3.1837 no 1_455 H27 C31 3.2703 no 2_666 H27 H30A 2.9531 no 1_455 H27 H30B 2.7015 no 1_455 H27 H30C 3.4137 no 1_455 H27 H31A 3.1332 no 2_666 H27 H31B 3.1917 no 2_666 H27 H31C 2.9378 no 2_666 H28A O1 3.3866 no 2_765 H28A O4 2.9659 no 2_765 H28A H28C 3.0803 no 2_665 H28A H31A 3.5427 no 2_665 H28A H31B 2.9290 no 2_665 H28A H36 3.1816 no 2_765 H28B S2 3.5687 no 1_554 H28B O1 3.3822 no 2_765 H28B O5 2.5187 no 1_554 H28B N1 3.3995 no 1_554 H28B C30 3.5908 no 1_454 H28B H14 3.5968 no 1_554 H28B H30A 2.7903 no 1_454 H28B H30C 3.5703 no 1_454 H28B H32A 3.2566 no 1_454 H28B H1 2.8326 no 1_554 H28C O4 3.1269 no 1_455 H28C C28 3.5830 no 2_665 H28C C30 3.4567 no 1_454 H28C C31 3.4686 no 2_665 H28C H28A 3.0803 no 2_665 H28C H28C 3.2666 no 2_665 H28C H30A 3.0115 no 1_454 H28C H30C 3.0007 no 1_454 H28C H31A 2.9520 no 2_665 H28C H31B 3.1405 no 2_665 H28C H32A 3.5703 no 1_454 H28C H32B 3.5536 no 1_454 H30A O5 3.4165 no 1_655 H30A N1 3.3318 no 1_655 H30A C28 3.3436 no 1_656 H30A C37 3.5308 no 1_655 H30A H27 2.9531 no 1_655 H30A H28B 2.7903 no 1_656 H30A H28C 3.0115 no 1_656 H30A H37A 2.6428 no 1_655 H30A H1 3.2516 no 1_655 H30B C22 3.3170 no 2_766 H30B C23 2.9627 no 2_766 H30B C24 3.3756 no 1_655 H30B C27 3.3300 no 1_655 H30B C29 3.4569 no 2_766 H30B C37 2.9331 no 1_655 H30B H22 3.4851 no 2_766 H30B H23 2.9173 no 2_766 H30B H27 2.7015 no 1_655 H30B H34C 3.0772 no 2_766 H30B H37A 2.0533 no 1_655 H30B H37B 3.3051 no 1_655 H30C O4 3.0879 no 1_556 H30C C22 3.5416 no 2_766 H30C H22 3.2988 no 2_766 H30C H23 3.5890 no 2_766 H30C H27 3.4137 no 1_655 H30C H28B 3.5703 no 1_656 H30C H28C 3.0007 no 1_656 H30C H37A 3.5451 no 1_655 H31A O4 3.5683 no 2_765 H31A C25 3.5736 no . H31A H22 3.5851 no . H31A H25 3.3046 no . H31A H27 3.1332 no 2_666 H31A H28A 3.5427 no 2_665 H31A H28C 2.9520 no 2_665 H31A H34A 3.2783 no 2_666 H31B O4 3.3512 no 1_455 H31B N36 3.3861 no 1_455 H31B C28 3.4561 no 2_665 H31B C34 3.4186 no 2_666 H31B H27 3.1917 no 2_666 H31B H28A 2.9290 no 2_665 H31B H28C 3.1405 no 2_665 H31B H34A 2.4908 no 2_666 H31B H36 3.2330 no 1_455 H31C C25 3.2265 no . H31C C27 3.5198 no 2_666 H31C C29 3.4568 no 2_666 H31C C34 2.8322 no 2_666 H31C C37 3.5072 no . H31C H25 2.8684 no . H31C H27 2.9378 no 2_666 H31C H34A 1.9208 no 2_666 H31C H34B 3.5105 no 2_666 H31C H34C 3.1493 no 2_666 H31C H37B 2.6744 no . H32A O2 2.8961 no 2_856 H32A O5 3.0569 no 1_655 H32A C26 3.2529 no 1_656 H32A H26B 3.0079 no 1_656 H32A H26C 2.6280 no 1_656 H32A H28B 3.2566 no 1_656 H32A H28C 3.5703 no 1_656 H32A H32B 3.4896 no 2_857 H32A H32C 3.2676 no 2_857 H32B S1 3.3541 no 1_556 H32B O2 2.8566 no 1_556 H32B O4 3.0546 no 1_556 H32B C26 3.5200 no 1_656 H32B C32 3.5099 no 2_857 H32B H26B 2.8405 no 1_656 H32B H26C 3.3105 no 1_656 H32B H28C 3.5536 no 1_656 H32B H32A 3.4896 no 2_857 H32B H32B 3.5635 no 2_857 H32B H32C 2.9389 no 2_857 H32C O2 2.6146 no 2_856 H32C C26 2.9869 no 2_756 H32C C32 3.2892 no 2_857 H32C H26A 2.9038 no 2_756 H32C H26B 2.5820 no 2_756 H32C H26C 2.9781 no 2_756 H32C H32A 3.2676 no 2_857 H32C H32B 2.9389 no 2_857 H32C H32C 3.1142 no 2_857 H33A S2 3.3558 no 1_655 H33A O2 3.4150 no 2_856 H33A O3 2.9222 no 1_655 H33A O5 3.3251 no 1_655 H33A N1 3.5311 no 1_655 H33A C8 3.4646 no 2_856 H33A C37 3.5809 no 1_655 H33A H6 3.4370 no 2_856 H33A H8 2.7944 no 2_856 H33A H16 3.5488 no 2_856 H33A H37A 2.7979 no 1_655 H33A H37C 3.5182 no 1_655 H33B O2 3.1498 no 2_856 H33B C8 3.3443 no 2_856 H33B C34 3.5425 no 1_645 H33B H8 2.8956 no 2_856 H33B H16 3.5341 no 2_856 H33B H26A 3.5489 no 2_756 H33B H34A 3.5891 no 1_645 H33B H34B 3.0119 no 1_645 H33B H34C 3.4761 no 1_645 H33C C16 3.5107 no 2_856 H33C C37 2.9423 no 1_655 H33C H16 2.7875 no 2_856 H33C H21 3.1522 no 2_856 H33C H34C 3.0649 no 2_766 H33C H37A 2.2009 no 1_655 H33C H37B 3.0870 no 1_655 H33C H37C 3.1370 no 1_655 H34A N36 3.4634 no 2_766 H34A C4 3.5919 no 2_766 H34A C26 3.5366 no 2_666 H34A C31 2.6070 no 2_666 H34A C37 3.5204 no 2_666 H34A H26A 3.0816 no 2_666 H34A H26B 3.4240 no 2_666 H34A H31A 3.2783 no 2_666 H34A H31B 2.4908 no 2_666 H34A H31C 1.9208 no 2_666 H34A H33B 3.5891 no 1_465 H34A H37B 2.6447 no 2_666 H34B N36 3.1645 no 2_766 H34B C2 3.4219 no 2_766 H34B C4 2.6772 no 2_766 H34B C6 3.3535 no 2_766 H34B C8 2.9135 no 2_766 H34B C9 3.5835 no 2_766 H34B C35 2.9739 no 2_766 H34B H8 3.3193 no 2_766 H34B H31C 3.5105 no 2_666 H34B H33B 3.0119 no 1_465 H34B H36 3.5147 no 2_766 H34C C21 3.4512 no 2_766 H34C C37 2.8884 no 2_666 H34C H21 3.0822 no 1_465 H34C H21 3.2982 no 2_766 H34C H30B 3.0772 no 2_766 H34C H31C 3.1493 no 2_666 H34C H33B 3.4761 no 1_465 H34C H33C 3.0649 no 2_766 H34C H37A 2.7418 no 2_666 H34C H37B 2.2273 no 2_666 H37A N1 3.5847 no . H37A C20 3.2845 no 1_455 H37A C30 2.6850 no 1_455 H37A C33 2.8177 no 1_455 H37A C34 3.5170 no 2_666 H37A H16 3.4105 no 2_756 H37A H30A 2.6428 no 1_455 H37A H30B 2.0533 no 1_455 H37A H30C 3.5451 no 1_455 H37A H33A 2.7979 no 1_455 H37A H33C 2.2009 no 1_455 H37A H34C 2.7418 no 2_666 H37B C29 3.3710 no 2_666 H37B C34 2.7863 no 2_666 H37B H16 3.1409 no 2_756 H37B H30B 3.3051 no 1_455 H37B H31C 2.6744 no . H37B H33C 3.0870 no 1_455 H37B H34A 2.6447 no 2_666 H37B H34C 2.2273 no 2_666 H37C O3 3.4033 no 2_756 H37C N1 3.4143 no . H37C C6 2.7135 no . H37C C8 3.2117 no . H37C C9 3.0048 no . H37C H6 2.7698 no . H37C H8 3.5645 no . H37C H16 2.9320 no 2_756 H37C H33A 3.5182 no 1_455 H37C H33C 3.1370 no 1_455 H1 H28B 2.8326 no 1_556 H1 H30A 3.2516 no 1_455 H36 H28A 3.1816 no 2_765 H36 H31B 3.2330 no 1_655 H36 H34B 3.5147 no 2_766 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_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1 O1 2_766 2.569(4) 0.93(4) 1.74(4) 147(4) no N36 H36 O1 . 2.536(4) 0.96(4) 1.66(4) 150(3) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O2 S1 N36 C4 -55.5(3) no . . . O2 S1 C5 C7 3.1(3) no . . . O2 S1 C5 C11 -176.6(2) no . . . O4 S1 N36 C4 175.6(2) no . . . O4 S1 C5 C7 135.2(2) no . . . O4 S1 C5 C11 -44.5(3) no . . . N36 S1 C5 C7 -114.2(2) no . . . N36 S1 C5 C11 66.1(3) no . . . C5 S1 N36 C4 61.0(3) no . . . O3 S2 N1 C9 -57.2(3) no . . . O3 S2 C3 C14 -164.1(2) no . . . O3 S2 C3 C16 17.3(3) no . . . O5 S2 N1 C9 174.0(3) no . . . O5 S2 C3 C14 -32.3(3) no . . . O5 S2 C3 C16 149.1(2) no . . . N1 S2 C3 C14 79.5(3) no . . . N1 S2 C3 C16 -99.1(2) no . . . C3 S2 N1 C9 58.9(3) no . . . S2 N1 C9 C2 -141.5(3) no . . . S2 N1 C9 C6 42.7(5) no . . . S1 N36 C4 C8 21.2(5) no . . . S1 N36 C4 C35 -159.3(2) no . . . C9 C2 C10 O1 -1.6(6) no . 2_766 2_766 C9 C2 C10 C35 179.3(3) no . 2_766 2_766 C10 C2 C9 N1 2.5(6) no 2_766 . . C10 C2 C9 C6 178.2(3) no 2_766 . . C9 C2 C35 C4 0.6(5) no . . . C9 C2 C35 C10 -179.3(3) no . . . C35 C2 C9 N1 -178.4(3) no . . . C35 C2 C9 C6 -2.6(5) no . . . C10 C2 C35 C4 179.7(3) no 2_766 . . C10 C2 C35 C10 -0.1(5) no 2_766 . . C35 C2 C10 O1 179.3(3) no . 2_766 2_766 C35 C2 C10 C35 0.1(5) no . 2_766 2_766 S2 C3 C14 C15 -178.1(2) no . . . S2 C3 C16 C21 178.2(2) no . . . C14 C3 C16 C21 -0.4(5) no . . . C16 C3 C14 C15 0.5(5) no . . . N36 C4 C8 C6 178.2(3) no . . . N36 C4 C35 C2 -178.1(3) no . . . N36 C4 C35 C10 1.8(5) no . . . C8 C4 C35 C2 1.4(5) no . . . C8 C4 C35 C10 -178.8(3) no . . . C35 C4 C8 C6 -1.3(6) no . . . S1 C5 C7 C13 179.1(2) no . . . S1 C5 C11 C19 180.0(2) no . . . C7 C5 C11 C19 0.3(5) no . . . C11 C5 C7 C13 -1.2(5) no . . . C8 C6 C9 N1 178.7(3) no . . . C8 C6 C9 C2 2.8(6) no . . . C9 C6 C8 C4 -0.8(6) no . . . C5 C7 C13 C12 0.3(5) no . . . O1 C10 C35 C2 179.3(3) no . . . O1 C10 C35 C4 -0.6(5) no . . . C2 C10 C35 C2 0.1(5) no 2_766 . . C2 C10 C35 C4 -179.7(3) no 2_766 . . C5 C11 C19 C12 1.7(5) no . . . C13 C12 C18 C26 -1.3(5) no . . . C13 C12 C18 C28 -122.6(4) no . . . C13 C12 C18 C31 118.7(4) no . . . C18 C12 C13 C7 -176.9(3) no . . . C13 C12 C19 C11 -2.6(5) no . . . C19 C12 C13 C7 1.6(5) no . . . C18 C12 C19 C11 175.9(3) no . . . C19 C12 C18 C26 -179.8(3) no . . . C19 C12 C18 C28 59.0(4) no . . . C19 C12 C18 C31 -59.8(4) no . . . C3 C14 C15 C17 -0.1(5) no . . . C14 C15 C17 C20 178.9(3) no . . . C14 C15 C17 C21 -0.4(5) no . . . C3 C16 C21 C17 -0.0(5) no . . . C15 C17 C20 C30 -58.8(4) no . . . C15 C17 C20 C32 59.8(4) no . . . C15 C17 C20 C33 179.9(3) no . . . C15 C17 C21 C16 0.4(5) no . . . C20 C17 C21 C16 -178.9(3) no . . . C21 C17 C20 C30 120.5(4) no . . . C21 C17 C20 C32 -120.9(4) no . . . C21 C17 C20 C33 -0.8(5) no . . . C23 C22 C25 C24 0.4(8) no . . . C25 C22 C23 C29 -1.1(8) no . . . C22 C23 C29 C27 1.4(8) no . . . C22 C23 C29 C34 -175.5(4) no . . . C25 C24 C27 C29 0.3(8) no . . . C27 C24 C25 C22 0.0(8) no . . . C37 C24 C25 C22 178.2(5) no . . . C37 C24 C27 C29 -177.2(7) no . . . C24 C27 C29 C23 -1.0(8) no . . . C24 C27 C29 C34 174.9(5) no . . .