#------------------------------------------------------------------------------ #$Date: 2017-11-03 05:39:29 +0200 (Fri, 03 Nov 2017) $ #$Revision: 202532 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/94/7229488.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_7229488 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 'C66 H70 F2 N4 O10 S4' _chemical_formula_sum 'C66 H70 F2 N4 O10 S4' _chemical_formula_weight 1245.54 _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 84.8346(7) _cell_angle_beta 72.9469(7) _cell_angle_gamma 75.4678(7) _cell_formula_units_Z 1 _cell_length_a 10.9315(2) _cell_length_b 12.0707(2) _cell_length_c 12.7651(2) _cell_measurement_reflns_used 14645 _cell_measurement_temperature 100 _cell_measurement_theta_max 68.22 _cell_measurement_theta_min 3.62 _cell_volume 1558.54(5) _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 0.982 _diffrn_measured_fraction_theta_max 0.981 _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 0.0546 _diffrn_reflns_Laue_measured_fraction_full 0.982 _diffrn_reflns_Laue_measured_fraction_max 0.981 _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 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 18016 _diffrn_reflns_point_group_measured_fraction_full 0.982 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 67.687 _diffrn_reflns_theta_max 68.235 _diffrn_reflns_theta_min 3.622 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.963 _exptl_absorpt_correction_T_max 0.907 _exptl_absorpt_correction_T_min 0.900 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.327 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 656.00 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.49 _refine_diff_density_min -0.58 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 397 _refine_ls_number_reflns 5596 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0599 _refine_ls_R_factor_gt 0.0473 _refine_ls_shift/su_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.8057P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1262 _refine_ls_wR_factor_ref 0.1341 _reflns_number_gt 4689 _reflns_number_total 5596 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file c7ce01752a2.cif _cod_data_source_block 160127TT _cod_database_code 7229488 _shelxl_res_file ; shelxl.res created by SHELXL-2014/7 TITL 160127TT CELL 1.54187 10.93147 12.07065 12.76511 84.83460 72.94690 75.46780 ZERR 1 0.00020 0.00022 0.00023 0.00070 0.00070 0.00070 LATT 1 SFAC C H O N S F UNIT 60 65 10 4 4 1 L.S. 30 FMAP 2 PLAN -21 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -173.0 ACTA SIZE 0.150 0.100 0.050 WGHT 0.068400 0.805700 FVAR 1.26681 S1 5 0.292626 0.721673 0.880858 11.00000 0.02186 0.02032 = 0.02220 -0.00255 -0.00225 -0.00471 S2 5 0.535519 0.886812 0.278637 11.00000 0.02509 0.01689 = 0.02440 0.00178 -0.00515 -0.00724 F25 6 0.813685 0.716898 0.513567 10.30000 0.06109 0.06248 = 0.04811 0.00942 -0.00737 -0.03031 F36 6 0.876590 0.318947 0.409848 10.70000 0.05494 0.06513 = 0.04728 -0.01236 -0.00372 -0.01439 O1 3 0.374384 0.445020 0.705499 11.00000 0.04065 0.02104 = 0.02460 -0.00014 0.00043 -0.00996 O2 3 0.226760 0.837497 0.865926 11.00000 0.02408 0.02210 = 0.02998 -0.00412 -0.00369 -0.00149 O3 3 0.522983 0.980232 0.345461 11.00000 0.03554 0.01690 = 0.03159 0.00171 -0.01010 -0.00950 O4 3 0.229640 0.652303 0.966669 11.00000 0.02689 0.02597 = 0.02512 -0.00248 -0.00165 -0.00909 O5 3 0.624442 0.876646 0.170879 11.00000 0.02793 0.02411 = 0.02721 0.00239 -0.00211 -0.00842 N1 4 0.322181 0.648987 0.769750 11.00000 0.02769 0.02086 = 0.02288 -0.00177 -0.00307 -0.00872 AFIX 43 H1 2 0.291573 0.586925 0.778508 11.00000 -1.20000 AFIX 0 N35 4 0.585642 0.765601 0.341227 11.00000 0.02127 0.01902 = 0.02737 0.00104 -0.00366 -0.00424 AFIX 43 H35 2 0.658394 0.718143 0.305486 11.00000 -1.20000 AFIX 0 C2 1 0.509797 0.618536 0.473307 11.00000 0.02124 0.01823 = 0.02616 0.00007 -0.00797 -0.00518 C3 1 0.377879 0.886588 0.270258 11.00000 0.02503 0.02207 = 0.02350 0.00249 -0.00490 -0.00585 C4 1 0.445116 0.589553 0.582407 11.00000 0.02025 0.01978 = 0.02403 -0.00272 -0.00617 -0.00370 C5 1 0.390281 0.674402 0.663048 11.00000 0.02312 0.02169 = 0.02234 -0.00042 -0.00730 -0.00577 C6 1 0.520907 0.732305 0.447443 11.00000 0.02256 0.02221 = 0.02363 0.00080 -0.00660 -0.00722 C7 1 0.528629 0.615579 0.913103 11.00000 0.02932 0.02233 = 0.03061 0.00008 -0.00481 -0.00807 AFIX 43 H7 2 0.498983 0.547217 0.918134 11.00000 -1.20000 AFIX 0 C8 1 0.433433 0.470352 0.610074 11.00000 0.02282 0.02319 = 0.02281 0.00146 -0.00499 -0.00642 C9 1 0.405687 0.785908 0.634878 11.00000 0.03205 0.01903 = 0.02583 -0.00326 -0.00555 -0.00471 AFIX 43 H9 2 0.370777 0.843309 0.689039 11.00000 -1.20000 AFIX 0 C10 1 0.470397 0.813384 0.530309 11.00000 0.03607 0.01822 = 0.02678 0.00046 -0.00930 -0.00853 AFIX 43 H10 2 0.481197 0.889270 0.513721 11.00000 -1.20000 AFIX 0 C11 1 0.365897 0.823034 0.189291 11.00000 0.02540 0.02905 = 0.02360 -0.00282 -0.00310 -0.00486 AFIX 43 H11 2 0.442230 0.781799 0.138001 11.00000 -1.20000 AFIX 0 C12 1 0.490774 0.820469 0.886829 11.00000 0.03031 0.02339 = 0.02791 0.00261 -0.00720 -0.00804 AFIX 43 H12 2 0.435542 0.892042 0.874910 11.00000 -1.20000 AFIX 0 C13 1 0.698769 0.710337 0.915498 11.00000 0.02415 0.03627 = 0.02478 0.00083 -0.00373 -0.00882 C14 1 0.615835 0.814311 0.897152 11.00000 0.03409 0.02921 = 0.02964 0.00293 -0.00731 -0.01620 AFIX 43 H14 2 0.645482 0.882740 0.891552 11.00000 -1.20000 AFIX 0 C15 1 0.242204 0.820616 0.184392 11.00000 0.03117 0.03188 = 0.02575 -0.00431 -0.00777 -0.00619 AFIX 43 H15 2 0.234411 0.777392 0.129051 11.00000 -1.20000 AFIX 0 C16 1 0.127410 0.880491 0.259214 11.00000 0.02594 0.03541 = 0.02952 -0.00147 -0.00770 -0.00380 C17 1 0.839042 0.699756 0.922566 11.00000 0.02612 0.04516 = 0.03506 -0.00260 -0.00569 -0.01063 C18 1 0.266314 0.947393 0.344991 11.00000 0.03043 0.03164 = 0.02807 -0.00654 -0.00681 -0.00355 AFIX 43 H18 2 0.274400 0.990926 0.399966 11.00000 -1.20000 AFIX 0 C19 1 0.143265 0.943763 0.338360 11.00000 0.02694 0.03853 = 0.03083 -0.00895 -0.00427 0.00222 AFIX 43 H19 2 0.067202 0.985731 0.389375 11.00000 -1.20000 AFIX 0 C20 1 -0.006943 0.872945 0.250110 11.00000 0.02719 0.04670 = 0.03644 -0.01091 -0.00842 -0.00240 C21 1 0.651263 0.611485 0.924431 11.00000 0.02811 0.02684 = 0.03494 0.00016 -0.00764 -0.00406 AFIX 43 H21 2 0.704790 0.539881 0.938636 11.00000 -1.20000 AFIX 0 C22 1 0.730114 0.468731 0.662126 11.00000 0.03387 0.05104 = 0.03677 0.00512 -0.01031 -0.00875 AFIX 43 H22 2 0.687755 0.452003 0.736076 11.00000 -1.20000 AFIX 0 C23 1 0.745906 0.578460 0.632106 11.00000 0.03295 0.04882 = 0.04501 -0.00203 -0.01306 -0.00708 AFIX 43 H23 2 0.714233 0.636949 0.685138 11.00000 -1.20000 AFIX 0 C24 1 0.808107 0.602520 0.524383 11.00000 0.03400 0.05512 = 0.04963 0.00900 -0.01339 -0.01594 C26 1 0.775408 0.383477 0.585494 11.00000 0.03475 0.04733 = 0.04827 0.00310 -0.01451 -0.00897 AFIX 43 H26 2 0.764318 0.308190 0.605885 11.00000 -1.20000 AFIX 0 C27 1 -0.014588 0.746618 0.260149 11.00000 0.03169 0.05363 = 0.05086 0.00767 -0.01509 -0.01699 AFIX 33 H27A 2 -0.100366 0.741292 0.254380 11.00000 -1.20000 H27B 2 0.055531 0.703084 0.201219 11.00000 -1.20000 H27C 2 -0.003795 0.715078 0.331239 11.00000 -1.20000 AFIX 0 C28 1 0.854571 0.517264 0.446632 11.00000 0.03423 0.07547 = 0.03467 0.00713 -0.00578 -0.01775 AFIX 43 H28 2 0.897619 0.533280 0.372665 11.00000 -1.20000 AFIX 0 C29 1 -0.022321 0.920620 0.137987 11.00000 0.03378 0.03828 = 0.05457 -0.00246 -0.02298 -0.00196 AFIX 33 H29A 2 -0.108222 0.915838 0.132068 11.00000 -1.20000 H29B 2 -0.016264 1.000734 0.130351 11.00000 -1.20000 H29C 2 0.047696 0.875751 0.079898 11.00000 -1.20000 AFIX 0 C30 1 0.837075 0.409565 0.478750 11.00000 0.02913 0.06155 = 0.04673 -0.00850 -0.01195 -0.00715 C31 1 0.874149 0.815635 0.911107 11.00000 0.03439 0.05783 = 0.04819 0.00531 -0.01337 -0.02363 AFIX 33 H31A 2 0.964152 0.805100 0.916060 11.00000 -1.20000 H31B 2 0.868098 0.850721 0.839964 11.00000 -1.20000 H31C 2 0.812763 0.865565 0.969933 11.00000 -1.20000 AFIX 0 C32 1 0.853157 0.644609 1.032906 11.00000 0.03338 0.04315 = 0.03911 -0.00376 -0.01311 -0.00326 AFIX 33 H32A 2 0.830831 0.569970 1.041264 11.00000 -1.20000 H32B 2 0.944137 0.634374 1.035249 11.00000 -1.20000 H32C 2 0.793510 0.694286 1.092624 11.00000 -1.20000 AFIX 0 C33 1 0.935713 0.622157 0.829142 11.00000 0.02614 0.07281 = 0.04476 -0.01489 -0.00378 -0.00948 AFIX 33 H33A 2 0.913721 0.547471 0.835993 11.00000 -1.20000 H33B 2 0.929000 0.657809 0.758342 11.00000 -1.20000 H33C 2 1.025808 0.611914 0.833764 11.00000 -1.20000 AFIX 0 C34 1 -0.120152 0.941588 0.340027 11.00000 0.02557 0.09539 = 0.06077 -0.03524 -0.00608 -0.00309 AFIX 33 H34A 2 -0.204499 0.935058 0.331979 11.00000 -1.20000 H34B 2 -0.111961 0.911277 0.412135 11.00000 -1.20000 H34C 2 -0.116230 1.022227 0.333339 11.00000 -1.20000 AFIX 0 C37 1 0.448568 0.720081 0.894299 11.00000 0.02141 0.02462 = 0.01966 -0.00059 -0.00254 -0.00615 HKLF 4 REM 160127TT REM R1 = 0.0473 for 4689 Fo > 4sig(Fo) and 0.0599 for all 5596 data REM 397 parameters refined using 0 restraints END WGHT 0.0681 0.8059 REM Instructions for potential hydrogen bonds HTAB N1 O1 EQIV $1 -x+1, -y+1, -z+1 HTAB N35 O1_$1 HTAB C9 O2 EQIV $2 -x+1, -y+2, -z+1 HTAB C9 O3_$2 HTAB C10 O3 HTAB C10 O3_$2 REM Highest difference peak 0.491, deepest hole -0.577, 1-sigma level 0.073 Q1 1 0.6075 0.7043 0.2880 11.00000 0.05 0.49 Q2 1 0.6496 0.4283 0.7397 11.00000 0.05 0.49 Q3 1 0.5554 0.8206 0.3175 11.00000 0.05 0.36 Q4 1 0.3837 0.7197 0.8827 11.00000 0.05 0.34 Q5 1 0.3500 0.5648 0.7888 11.00000 0.05 0.30 Q6 1 0.3040 0.6506 0.9340 11.00000 0.05 0.27 Q7 1 0.4567 0.5295 0.6040 11.00000 0.05 0.26 Q8 1 0.7699 0.7079 0.9119 11.00000 0.05 0.25 Q9 1 0.6413 0.7638 0.9327 11.00000 0.05 0.25 Q10 1 0.4435 0.8995 0.2814 11.00000 0.05 0.24 Q11 1 0.4560 0.7717 0.8874 11.00000 0.05 0.24 Q12 1 0.8345 0.6577 0.4929 11.00000 0.05 0.24 Q13 1 0.4819 0.6644 0.4541 11.00000 0.05 0.23 Q14 1 0.3754 0.3787 0.7557 11.00000 0.05 0.23 Q15 1 0.4928 0.9358 0.3435 11.00000 0.05 0.22 Q16 1 0.7824 0.7407 0.4956 11.00000 0.05 0.22 Q17 1 0.4871 0.4237 0.5671 11.00000 0.05 0.22 Q18 1 0.9634 0.5680 1.1394 11.00000 0.05 0.22 Q19 1 0.4614 0.6198 0.5244 11.00000 0.05 0.22 Q20 1 0.4035 0.6185 0.6110 11.00000 0.05 0.22 Q21 1 0.4148 0.7200 0.6714 11.00000 0.05 0.22 ; _shelxl_hkl_file ; 0 0 1 154.81 6.06 0 0 1 161.18 6.64 0 0 1 170.37 4.49 0 0 1 157.15 5.37 0 0 1 157.26 6.12 0 0 -1 157.33 5.30 0 0 -1 153.58 9.81 0 0 -1 161.48 8.66 0 0 -1 147.63 8.67 0 0 -1 163.09 5.07 0 0 2 1189.14 35.83 0 0 2 1297.57 45.84 0 0 2 1236.61 43.77 0 0 -2 1212.42 42.37 0 0 -2 1245.00 45.11 0 0 -2 1187.55 42.53 0 0 -2 1192.65 41.05 0 0 -2 1158.21 36.37 0 0 3 17.83 11.26 0 0 3 18.71 11.95 0 0 3 18.57 1.62 0 0 -3 18.74 7.13 0 0 -3 18.32 4.04 0 0 -3 15.98 3.15 0 0 -3 20.44 6.09 0 0 -3 16.89 5.27 0 0 4 7528.46 321.51 0 0 4 7364.44 316.89 0 0 -4 6659.51 255.27 0 0 -4 6592.09 254.24 0 0 -4 6760.78 274.88 0 0 -4 7016.59 293.48 0 0 -4 7052.41 299.91 0 0 510013.75 448.93 0 0 5 9530.16 429.33 0 0 5 9178.04 406.15 0 0 -5 8690.26 390.82 0 0 -5 9268.22 425.31 0 0 -5 8579.63 371.53 0 0 6 132.13 12.27 0 0 6 111.34 8.28 0 0 6 134.14 12.82 0 0 -6 115.05 10.49 0 0 -6 107.97 12.42 0 0 -6 108.67 6.54 0 0 7 5.28 5.55 0 0 7 7.39 10.70 0 0 7 6.88 10.52 0 0 -7 2.83 6.14 0 0 -7 2.91 2.43 0 0 -7 5.09 5.00 0 0 8 475.86 22.28 0 0 8 601.48 31.05 0 0 8 593.01 33.20 0 0 -8 476.98 37.10 0 0 -8 504.71 26.77 0 0 -9 137.63 16.47 0 0 -9 155.25 20.09 0 0 -10 46.45 12.75 0 0 -10 39.92 10.37 0 0 -11 724.39 43.56 0 0 -11 697.06 37.45 0 0 -12 1.03 6.88 0 0 -12 0.85 8.46 0 0 -13 1157.81 60.56 0 0 -13 1125.69 52.83 0 0 14 33.14 9.08 0 0 -14 67.55 19.05 0 1 -14 130.28 15.66 0 -1 14 126.52 13.81 0 1 -13 229.86 22.07 0 1 -13 214.89 16.94 0 1 -12 61.66 11.30 0 1 -12 61.24 15.31 0 1 -11 1839.80 94.16 0 1 -11 1850.80 107.31 0 1 -10 136.36 18.53 0 1 -10 129.83 14.38 0 1 -9 4.89 5.78 0 1 -9 1.87 7.57 0 1 -8 1049.20 51.73 0 1 -8 1041.93 46.24 0 1 -8 907.99 35.23 0 1 -7 1198.43 64.37 0 1 -7 1197.20 57.10 0 1 -7 1131.40 42.72 0 -1 7 1480.05 63.93 0 -1 7 1089.20 42.97 0 -1 7 1393.25 60.63 0 1 -6 234.53 9.50 0 1 -6 236.93 21.15 0 1 -6 229.56 13.45 0 1 -6 234.46 17.70 0 1 -6 238.10 7.91 0 -1 6 275.07 24.91 0 -1 6 286.76 18.36 0 -1 6 243.91 11.26 0 1 -5 1717.00 57.59 0 1 -5 1686.46 60.30 0 1 -5 1630.24 63.43 0 1 -5 1629.63 69.42 0 1 -5 1688.63 67.59 0 -1 5 1966.09 89.31 0 -1 5 1780.01 72.33 0 -1 5 1730.88 67.04 0 1 -4 69.34 7.42 0 1 -4 72.39 11.00 0 1 -4 68.18 9.20 0 1 -4 76.46 8.66 0 -1 4 75.21 10.50 0 -1 4 73.55 8.20 0 -1 4 72.22 9.66 0 -1 4 82.45 4.95 0 1 -329561.75 1537.99 0 1 -329251.19 1517.80 0 1 -329850.14 1538.87 0 1 -329657.02 1558.54 0 -1 330009.59 1562.96 0 -1 329404.10 1540.64 0 -1 329454.61 1517.38 0 -1 329876.39 1537.57 0 1 -2 199.00 17.84 0 1 -2 159.14 14.53 0 1 -2 110.17 8.93 0 -1 2 155.26 17.74 0 -1 2 165.04 14.15 0 -1 2 87.21 12.94 0 1 -1 992.07 38.18 0 1 -1 980.07 36.08 0 1 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5 6 45.70 6.30 2 5 6 51.26 13.47 -2 -5 -6 36.78 3.67 -2 -5 -6 45.80 9.75 -2 -5 -6 45.19 10.53 -2 -5 -7 2892.14 127.90 -2 -5 -7 3025.86 145.71 -2 -5 -8 609.38 33.37 -2 -5 -8 626.56 35.03 -2 -5 -9 480.58 28.86 -2 -5 -9 512.33 31.40 2 5 10 77.31 12.66 -2 -5 -10 74.18 13.10 2 5 11 13.76 8.04 -2 -5 -11 16.56 13.51 2 5 12 226.45 19.03 -2 -5 -12 208.26 17.24 2 5 13 76.19 9.99 -2 -5 -13 81.92 16.26 -2 -5 -14 153.10 11.62 2 6 -12 4.96 5.62 -2 -6 12 6.36 10.60 2 6 -11 46.34 10.56 -2 -6 11 46.08 12.18 2 6 -10 156.05 24.07 -2 -6 10 166.31 18.79 -2 -6 10 108.74 12.29 2 6 -9 913.29 49.07 -2 -6 9 1017.82 66.71 -2 -6 9 863.12 52.09 2 6 -8 340.49 23.81 -2 -6 8 341.79 23.79 -2 -6 8 382.75 39.40 2 6 -7 3242.30 150.03 -2 -6 7 3397.86 159.92 -2 -6 7 3421.50 172.84 2 6 -6 114.49 10.14 2 6 -6 102.78 11.25 -2 -6 6 159.37 16.22 -2 -6 6 127.61 25.60 2 6 -5 530.00 28.94 2 6 -5 446.99 23.07 2 6 -5 472.60 29.42 -2 -6 5 589.46 30.77 -2 -6 5 500.65 30.16 -2 -6 5 517.75 41.11 2 6 -4 688.21 30.79 2 6 -4 542.32 24.87 2 6 -4 637.72 30.41 -2 -6 4 702.17 32.47 -2 -6 4 733.95 30.05 -2 -6 4 664.03 36.26 -2 -6 4 642.51 35.24 2 6 -3 3.87 4.74 2 6 -3 3.55 5.25 2 6 -3 3.26 2.78 -2 -6 3 2.79 2.43 -2 -6 3 5.07 5.42 -2 -6 3 4.64 6.46 -2 -6 3 6.05 7.80 -2 -6 3 5.99 6.57 2 6 -2 4230.52 178.16 2 6 -2 3987.13 158.38 2 6 -2 3841.15 173.12 -2 -6 2 4222.39 177.10 -2 -6 2 3879.26 151.47 -2 -6 2 3820.36 169.86 -2 -6 2 3838.28 179.64 -2 -6 2 4111.84 171.20 2 6 -1 690.79 27.34 2 6 -1 704.70 33.05 2 6 -1 645.25 31.51 -2 -6 1 703.25 30.76 -2 -6 1 691.71 30.53 -2 -6 1 587.03 24.30 -2 -6 1 623.33 20.56 -2 -6 1 650.28 33.93 -2 -6 1 648.99 32.99 2 6 0 2048.54 84.77 2 6 0 2017.22 80.98 2 6 0 1909.98 80.84 -2 -6 0 1854.49 79.97 -2 -6 0 2044.93 81.63 -2 -6 0 1794.25 72.65 -2 -6 0 1870.00 91.36 -2 -6 0 1994.54 85.40 2 6 1 2070.17 88.47 2 6 1 1824.37 76.10 2 6 1 1942.03 81.13 -2 -6 -1 1774.26 78.20 -2 -6 -1 1828.50 77.65 -2 -6 -1 1725.80 78.03 -2 -6 -1 1901.11 74.77 2 6 2 547.46 39.74 2 6 2 500.72 26.47 2 6 2 464.44 22.16 -2 -6 -2 492.44 21.39 -2 -6 -2 445.41 34.54 -2 -6 -2 459.71 23.78 -2 -6 -2 453.50 22.87 2 6 3 103.80 13.88 2 6 3 103.94 10.08 2 6 3 97.56 12.62 2 6 3 84.91 7.88 -2 -6 -3 89.44 11.46 -2 -6 -3 98.98 12.68 -2 -6 -3 84.48 12.59 2 6 4 3401.17 150.85 2 6 4 3431.80 160.24 2 6 4 3308.28 136.62 2 6 4 2776.33 112.72 -2 -6 -4 2930.37 127.83 -2 -6 -4 2894.39 118.77 -2 -6 -4 3019.38 140.65 2 6 5 2394.28 108.78 2 6 5 2213.66 89.86 2 6 5 2489.33 110.16 2 6 5 1778.87 71.79 -2 -6 -5 2174.45 104.26 -2 -6 -5 2046.50 92.10 -2 -6 -5 1914.75 77.31 2 6 6 388.06 17.76 -2 -6 -6 325.69 14.61 -2 -6 -6 378.63 23.19 -2 -6 -6 382.41 24.97 -2 -6 -7 24.71 14.47 -2 -6 -7 25.78 16.10 -2 -6 -8 385.04 25.36 -2 -6 -8 388.63 27.09 -2 -6 -9 1602.59 85.30 -2 -6 -9 1676.35 82.85 2 6 10 598.73 36.23 -2 -6 -10 542.48 32.70 2 6 11 17.14 9.11 -2 -6 -11 24.47 15.62 2 6 12 4.84 7.19 -2 -6 -12 4.27 6.07 2 6 13 5.81 5.85 -2 -6 -13 7.41 9.14 -2 -6 -14 19.63 5.38 -2 -7 12 286.88 18.43 2 7 -11 33.11 12.06 -2 -7 11 50.31 17.78 2 7 -10 62.01 10.26 -2 -7 10 72.20 13.94 -2 -7 10 44.43 8.52 2 7 -9 31.76 8.81 -2 -7 9 36.79 13.41 -2 -7 9 31.23 8.92 2 7 -8 11.13 6.78 -2 -7 8 15.27 14.06 -2 -7 8 18.50 11.95 2 7 -7 375.76 21.84 2 7 -7 381.37 29.05 -2 -7 7 437.90 32.80 -2 -7 7 425.57 37.33 2 7 -6 3383.39 153.97 2 7 -6 3190.35 150.47 -2 -7 6 3794.50 181.76 -2 -7 6 3706.48 176.57 2 7 -5 1894.17 85.94 -2 -7 5 1925.71 93.54 -2 -7 5 1921.73 92.10 2 7 -4 1081.65 57.62 -2 -7 4 1090.32 54.33 -2 -7 4 1079.09 55.12 2 7 -3 656.10 31.88 2 7 -3 601.10 31.73 -2 -7 3 621.74 43.38 -2 -7 3 608.49 44.05 2 7 -2 51.77 9.47 2 7 -2 54.65 10.38 -2 -7 2 62.33 9.88 -2 -7 2 56.14 8.85 -2 -7 2 60.06 18.43 -2 -7 2 53.73 11.72 2 7 -1 768.91 36.82 2 7 -1 714.71 28.78 2 7 -1 711.13 43.19 -2 -7 1 766.02 41.27 -2 -7 1 775.52 35.20 -2 -7 1 704.29 37.16 -2 -7 1 697.21 37.79 2 7 0 672.71 40.61 2 7 0 745.37 31.63 -2 -7 0 683.47 38.13 -2 -7 0 716.40 37.77 -2 -7 0 736.82 33.38 -2 -7 0 589.75 25.86 -2 -7 0 689.29 35.35 2 7 1 5478.00 247.81 2 7 1 4870.19 222.18 2 7 1 5895.96 262.33 -2 -7 -1 4914.14 225.64 -2 -7 -1 5091.94 229.83 -2 -7 -1 5395.31 228.14 -2 -7 -1 4595.16 200.95 2 7 2 380.26 21.83 2 7 2 336.75 23.72 2 7 2 393.73 26.10 -2 -7 -2 332.86 19.79 -2 -7 -2 330.89 18.92 -2 -7 -2 343.22 23.23 -2 -7 -2 353.97 17.64 2 7 3 2263.24 108.87 2 7 3 2444.69 118.80 2 7 3 2000.29 88.44 -2 -7 -3 1908.63 80.98 -2 -7 -3 2033.35 91.53 -2 -7 -3 1902.68 89.50 2 7 4 99.02 13.34 2 7 4 93.69 14.50 2 7 4 95.54 9.80 2 7 4 77.80 6.93 -2 -7 -4 84.78 12.44 -2 -7 -4 79.43 12.56 -2 -7 -4 76.64 11.44 2 7 5 56.75 7.54 -2 -7 -5 55.37 18.57 -2 -7 -5 55.13 11.13 -2 -7 -5 50.44 6.35 2 7 6 1447.71 64.16 -2 -7 -6 1223.93 50.86 -2 -7 -6 1554.25 82.19 -2 -7 -6 1487.70 68.82 -2 -7 -7 76.70 20.64 -2 -7 -7 79.08 14.29 -2 -7 -8 103.22 15.04 -2 -7 -8 112.64 16.57 2 7 9 -2.11 7.39 -2 -7 -9 119.17 24.69 2 7 10 124.18 17.10 -2 -7 -10 112.55 14.41 2 7 11 925.93 49.99 -2 -7 -11 886.04 54.20 2 7 12 461.14 30.60 -2 -7 -12 349.73 21.29 2 7 13 5.68 9.75 -2 -7 -13 0.53 5.58 -2 -8 11 404.34 24.85 2 8 -10 341.95 23.13 -2 -8 10 662.00 38.47 -2 -8 9 277.45 26.65 -2 -8 9 321.42 37.06 -2 -8 8 542.54 47.59 -2 -8 8 513.09 32.43 2 8 -7 206.03 16.09 -2 -8 7 242.82 22.05 -2 -8 7 247.83 35.19 2 8 -6 313.69 28.61 -2 -8 6 330.70 39.61 -2 -8 6 345.39 27.18 2 8 -5 38.27 10.18 -2 -8 5 42.92 12.72 -2 -8 5 43.99 22.29 2 8 -4 6.48 11.86 -2 -8 4 7.96 8.80 -2 -8 4 7.31 9.17 2 8 -3 52.80 17.59 -2 -8 3 63.25 13.67 -2 -8 3 52.36 13.05 2 8 -2 710.25 37.82 -2 -8 2 737.84 40.68 -2 -8 2 709.47 40.51 2 8 -1 1.95 5.79 -2 -8 1 2.13 6.61 -2 -8 1 2.19 11.35 2 8 0 879.77 42.89 -2 -8 0 842.67 43.52 -2 -8 0 828.63 49.72 -2 -8 0 615.88 30.04 2 8 1 490.66 24.42 2 8 1 484.74 26.60 -2 -8 -1 477.56 40.03 -2 -8 -1 472.32 27.14 -2 -8 -1 400.55 24.07 -2 -8 -1 506.97 24.47 2 8 2 624.18 31.59 2 8 2 565.54 28.54 -2 -8 -2 556.95 36.70 -2 -8 -2 586.40 27.00 -2 -8 -2 500.16 25.66 -2 -8 -2 559.33 33.45 2 8 3 2451.92 110.49 2 8 3 2101.21 90.59 -2 -8 -3 2195.46 112.62 -2 -8 -3 2049.13 91.19 -2 -8 -3 2113.78 93.12 2 8 4 1589.41 66.35 -2 -8 -4 1808.31 85.24 -2 -8 -4 1731.12 79.77 -2 -8 -5 169.29 12.25 -2 -8 -5 187.94 25.72 -2 -8 -5 183.12 27.45 -2 -8 -6 165.31 17.22 -2 -8 -6 163.27 17.68 -2 -8 -7 257.45 31.01 -2 -8 -7 261.17 22.92 -2 -8 -8 1264.28 64.40 -2 -8 -8 1336.29 69.81 2 8 9 3.23 8.00 -2 -8 -9 -1.79 10.94 2 8 10 160.45 18.69 -2 -8 -10 142.60 15.70 2 8 11 603.21 45.02 -2 -8 -11 547.11 38.78 2 8 12 6.87 8.04 -2 -8 -12 5.95 5.43 2 8 13 87.79 19.95 -2 -8 -13 49.08 10.36 -2 -9 10 202.65 17.87 -2 -9 9 440.71 27.03 -2 -9 9 538.81 33.30 -2 -9 8 101.41 20.26 -2 -9 8 111.35 17.39 2 9 -7 279.05 19.62 -2 -9 7 348.62 28.81 -2 -9 7 351.77 35.29 2 9 -6 121.68 21.18 -2 -9 6 131.66 17.94 -2 -9 6 138.58 19.68 2 9 -5 866.70 47.03 -2 -9 5 894.89 52.93 -2 -9 5 930.48 52.85 2 9 -4 77.90 14.03 -2 -9 4 81.34 15.50 -2 -9 4 72.38 16.03 2 9 -3 87.59 14.47 -2 -9 3 79.79 16.21 -2 -9 3 82.10 24.50 2 9 -2 931.32 60.19 -2 -9 2 923.42 63.57 -2 -9 2 910.96 60.82 2 9 -1 12.27 14.23 -2 -9 1 19.15 11.39 -2 -9 1 15.72 10.15 2 9 0 2405.28 110.22 -2 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-10 4 112.86 30.08 -2 -10 4 101.20 17.68 2 10 -3 465.54 32.64 -2 -10 3 480.78 36.17 -2 -10 3 481.07 34.55 2 10 -2 8.59 9.49 -2 -10 2 13.08 11.06 -2 -10 2 6.86 10.22 2 10 -1 98.99 15.95 -2 -10 1 107.52 17.31 -2 -10 1 101.99 18.36 2 10 0 2084.61 100.01 -2 -10 0 2128.74 120.02 -2 -10 0 2175.71 119.27 2 10 1 662.98 36.92 -2 -10 -1 659.95 44.71 -2 -10 -1 673.58 40.27 2 10 2 1469.85 69.82 -2 -10 -2 1504.78 92.80 -2 -10 -2 1440.35 72.15 2 10 3 974.80 46.98 -2 -10 -3 1046.24 61.12 -2 -10 -3 1045.52 56.89 -2 -10 -3 890.98 44.13 -2 -10 -4 463.75 32.87 -2 -10 -4 409.99 26.04 -2 -10 -4 436.22 26.53 -2 -10 -5 40.03 12.61 -2 -10 -5 39.13 12.01 -2 -10 -5 35.77 9.98 2 10 6 0.31 4.88 -2 -10 -6 442.28 30.56 2 10 7 683.96 39.41 -2 -10 -7 619.40 45.43 2 10 8 2.84 7.10 -2 -10 -8 3.56 6.94 2 10 9 267.83 21.90 -2 -10 -9 233.48 25.57 2 10 10 428.43 40.77 -2 -10 -10 313.01 20.63 2 10 11 82.44 13.69 -2 -10 -11 55.42 11.84 -2 -11 8 65.90 12.90 -2 -11 8 52.00 8.94 2 11 -7 155.30 15.00 -2 -11 7 159.83 23.08 -2 -11 7 168.25 19.82 2 11 -6 20.03 8.60 -2 -11 6 36.56 13.16 -2 -11 6 22.11 10.96 2 11 -5 2.35 6.90 -2 -11 5 5.78 9.05 -2 -11 5 6.47 10.18 2 11 -4 9.69 9.57 -2 -11 4 6.02 9.54 -2 -11 4 9.92 10.98 2 11 -3 158.93 28.59 -2 -11 3 187.79 23.50 -2 -11 3 177.02 21.83 2 11 -2 172.85 20.44 -2 -11 2 185.84 34.55 -2 -11 2 177.88 31.71 2 11 -1 455.34 31.94 -2 -11 1 445.55 34.69 -2 -11 1 440.74 45.26 2 11 0 9.24 9.07 -2 -11 0 14.73 12.25 -2 -11 0 16.53 11.11 2 11 1 2.35 6.36 -2 -11 -1 3.72 8.08 -2 -11 -1 3.93 9.43 2 11 2 196.75 16.84 -2 -11 -2 213.88 23.13 -2 -11 -2 219.79 29.77 2 11 3 159.46 18.77 -2 -11 -3 189.68 21.55 -2 -11 -3 175.73 17.52 2 11 4 527.98 28.14 -2 -11 -4 660.70 53.18 -2 -11 -4 612.19 35.25 2 11 5 5.19 5.47 -2 -11 -5 1.97 4.18 -2 -11 -5 6.01 7.47 2 11 6 3.17 5.66 -2 -11 -6 2.96 7.15 2 11 7 1.71 5.48 -2 -11 -7 0.96 5.52 2 11 8 31.17 9.24 -2 -11 -8 80.26 12.54 2 11 9 160.70 25.23 -2 -11 -9 123.19 12.26 2 11 10 463.08 28.25 -2 -11 -10 346.19 19.41 2 12 -7 211.36 15.21 -2 -12 7 235.34 28.08 -2 -12 7 224.13 16.79 2 12 -6 171.07 16.85 -2 -12 6 178.92 28.10 -2 -12 6 161.72 16.05 2 12 -5 0.67 8.55 -2 -12 5 1.40 12.13 -2 -12 5 1.43 6.52 2 12 -4 184.20 19.08 -2 -12 4 199.22 21.04 -2 -12 4 197.31 32.43 2 12 -3 96.21 15.90 -2 -12 3 105.24 17.41 -2 -12 3 104.63 18.22 2 12 -2 2.37 7.47 -2 -12 2 3.55 8.95 -2 -12 2 1.30 8.37 2 12 -1 1458.15 85.50 -2 -12 1 1585.31 82.83 -2 -12 1 1588.67 84.54 2 12 0 166.62 26.85 -2 -12 0 173.00 22.79 -2 -12 0 171.11 20.54 2 12 1 775.06 42.87 -2 -12 -1 790.45 59.29 -2 -12 -1 855.47 59.57 2 12 2 4.40 5.85 -2 -12 -2 7.56 8.01 -2 -12 -2 6.49 10.12 2 12 3 13.80 5.87 -2 -12 -3 32.39 12.16 -2 -12 -3 26.41 9.33 -2 -12 -4 0.43 6.30 -2 -12 -4 2.09 6.36 2 12 5 31.57 6.38 -2 -12 -5 45.99 10.89 -2 -12 -5 30.45 6.19 2 12 6 79.80 13.61 -2 -12 -6 112.13 20.34 2 12 7 13.36 10.85 -2 -12 -7 14.28 7.59 2 12 8 8.38 6.45 -2 -12 -8 5.45 8.65 2 12 9 327.57 20.26 -2 -12 -9 262.99 15.50 2 13 -5 54.25 11.58 -2 -13 5 53.88 11.92 -2 -13 5 57.97 16.86 2 13 -4 598.76 46.96 -2 -13 4 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1 -9 161.64 17.97 -11 1 -10 16.03 4.72 11 0 -3 5.11 2.99 11 0 -3 3.72 5.48 -11 0 3 258.99 22.32 11 0 -2 174.13 9.79 11 0 -2 240.49 23.44 -11 0 2 236.31 32.03 11 0 -1 838.50 43.38 -11 0 1 772.40 45.05 11 0 0 14.77 7.94 -11 0 0 11.88 9.60 11 0 1 625.15 40.49 -11 0 -1 532.60 30.92 -11 0 -1 610.53 36.89 11 0 2 117.16 12.85 -11 0 -2 107.03 11.08 -11 0 -2 112.31 14.58 11 0 3 3.58 5.49 -11 0 -3 3.59 5.76 -11 0 -3 3.91 9.03 11 0 4 149.75 17.33 -11 0 -4 159.63 22.27 11 0 5 844.88 41.01 -11 0 -5 979.84 57.46 11 0 6 381.75 21.50 -11 0 -6 482.52 39.00 11 0 7 118.99 10.28 -11 0 -7 162.66 22.82 -11 0 -8 2.85 9.06 -11 0 -9 4.19 5.02 -11 0 -10 96.11 8.67 -11 -1 4 6.96 7.00 -11 -1 4 2.41 3.91 -11 -1 3 56.60 10.11 -11 -1 3 -1.51 4.94 11 1 -2 8.27 3.35 11 1 -2 4.11 5.68 -11 -1 2 4.69 7.67 -11 -1 2 0.78 3.65 11 1 -1 119.81 17.87 -11 -1 1 119.76 18.91 11 1 0 34.15 8.32 -11 -1 0 26.07 5.31 -11 -1 0 38.39 12.84 11 1 1 807.61 47.89 -11 -1 -1 725.10 39.80 -11 -1 -1 812.01 47.48 11 1 2 23.84 6.69 -11 -1 -2 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53.90 -11 -3 -1 435.98 24.42 -11 -3 -1 492.65 36.91 -11 -3 -2 145.77 14.44 -11 -3 -2 145.26 31.51 -11 -3 -3 34.49 15.48 -11 -3 -3 30.98 19.80 -11 -3 -4 22.88 9.41 -11 -3 -4 16.78 10.48 -11 -3 -5 39.88 10.66 -11 -3 -5 35.23 11.34 -11 -3 -6 441.85 27.33 -11 -3 -6 383.16 25.36 -11 -3 -7 245.39 18.59 -11 -3 -7 192.98 16.08 -11 -3 -8 43.65 15.38 -11 -3 -9 444.89 29.94 -11 -3 -10 21.20 5.62 -11 -4 4 75.62 18.50 -11 -4 4 74.64 12.64 -11 -4 3 276.90 23.26 -11 -4 3 226.51 19.26 -11 -4 2 261.58 24.51 -11 -4 2 209.23 14.39 11 4 -1 350.42 20.42 -11 -4 1 428.23 33.95 11 4 0 1.39 5.29 -11 -4 0 0.88 8.30 -11 -4 -1 239.94 17.22 -11 -4 -1 260.35 40.25 -11 -4 -2 51.99 10.38 -11 -4 -2 56.45 24.48 -11 -4 -3 51.71 11.50 -11 -4 -3 54.25 14.93 -11 -4 -4 70.08 13.43 -11 -4 -4 72.17 15.40 -11 -4 -5 169.71 25.58 -11 -4 -5 156.89 27.32 -11 -4 -6 52.60 17.78 -11 -4 -6 35.76 10.83 -11 -4 -7 8.78 11.02 -11 -4 -7 3.01 6.01 -11 -4 -8 -0.37 4.68 -11 -4 -8 -0.48 3.25 -11 -4 -9 472.93 25.56 -11 -4 -10 471.08 22.12 -11 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20.30 -11 -8 -7 236.43 19.12 11 8 8 305.92 19.94 -11 -8 -8 312.48 28.29 -11 -8 -9 59.69 9.58 -11 -8 -10 1.99 6.03 11 9 -1 12.04 3.30 11 9 0 4.93 8.71 -11 -9 0 2.44 4.96 11 9 1 30.52 8.10 -11 -9 -1 33.06 9.16 11 9 2 298.36 19.80 -11 -9 -2 329.46 23.69 11 9 3 382.72 23.69 -11 -9 -3 404.61 37.16 11 9 4 60.19 10.84 -11 -9 -4 57.26 17.67 11 9 5 5.16 6.14 -11 -9 -5 4.42 6.90 11 9 6 0.64 4.04 -11 -9 -6 0.93 5.40 11 9 7 499.34 23.80 -11 -9 -7 501.54 29.02 -11 -9 -8 52.07 10.19 -11 -9 -9 473.93 25.47 11 10 1 78.89 10.48 -11 -10 -1 59.05 6.96 11 10 2 7.14 9.09 -11 -10 -2 7.45 5.13 11 10 3 10.06 6.60 -11 -10 -3 6.98 5.70 11 10 4 162.49 13.70 -11 -10 -4 153.25 13.82 11 10 5 44.91 8.24 -11 -10 -5 43.07 9.20 11 10 6 41.13 6.98 -11 -10 -6 41.84 14.90 -11 -10 -7 49.47 9.67 -12 2 -3 386.70 20.24 -12 2 -4 328.57 16.77 -12 2 -5 78.50 8.60 -12 2 -6 198.85 13.48 -12 1 -2 24.39 4.19 -12 1 -3 423.86 24.98 -12 1 -4 28.41 6.60 -12 1 -5 367.11 20.57 -12 1 -6 112.62 11.43 -12 1 -7 210.23 15.12 -12 1 -8 207.67 13.85 -12 0 0 582.59 38.26 -12 0 -1 470.35 32.50 -12 0 -2 287.30 15.23 -12 0 -2 257.97 17.27 -12 0 -3 2.27 6.68 -12 0 -3 2.26 3.38 -12 0 -4 2.83 4.84 -12 0 -5 260.81 17.62 -12 0 -6 167.46 14.53 -12 0 -7 1696.99 74.55 -12 0 -8 36.28 7.88 -12 0 -9 275.75 15.50 -12 -1 1 21.89 15.48 -12 -1 0 286.43 30.09 -12 -1 -1 4.31 3.03 -12 -1 -1 5.96 10.18 -12 -1 -2 580.60 27.12 -12 -1 -2 563.67 31.54 -12 -1 -3 245.28 21.57 -12 -1 -3 214.26 16.65 -12 -1 -4 33.70 13.55 -12 -1 -4 32.17 10.71 -12 -1 -5 1.85 5.29 -12 -1 -6 213.15 16.73 -12 -1 -7 11.59 7.04 -12 -1 -8 1265.69 55.87 -12 -1 -9 462.68 28.24 -12 -2 1 396.22 36.61 -12 -2 0 14.52 16.06 12 2 1 -1.43 4.25 -12 -2 -1 73.97 19.98 -12 -2 -2 23.12 6.38 -12 -2 -2 16.31 9.21 -12 -2 -3 37.76 8.44 -12 -2 -3 33.84 9.44 -12 -2 -4 237.17 24.49 -12 -2 -4 211.65 17.08 -12 -2 -5 154.82 19.75 -12 -2 -5 71.29 9.69 -12 -2 -6 65.06 17.73 -12 -2 -7 13.56 12.20 -12 -2 -8 4.54 9.26 -12 -2 -9 45.33 8.23 -12 -3 1 401.59 36.16 12 3 0 5.18 3.40 -12 -3 0 7.92 13.98 12 3 1 772.01 37.41 -12 -3 -1 710.25 40.85 -12 -3 -2 146.10 12.34 -12 -3 -2 151.31 17.54 -12 -3 -3 49.89 9.53 -12 -3 -3 44.48 11.80 -12 -3 -4 22.66 8.57 -12 -3 -4 17.24 8.53 -12 -3 -5 21.24 8.52 -12 -3 -5 10.22 7.14 -12 -3 -6 30.52 14.58 -12 -3 -6 23.65 6.83 -12 -3 -7 97.16 12.82 -12 -3 -8 73.24 10.62 -12 -3 -9 866.76 38.97 -12 -4 1 136.35 16.15 12 4 0 79.04 11.32 -12 -4 0 92.39 15.19 12 4 1 28.06 8.36 -12 -4 -1 20.08 10.95 12 4 2 -0.05 4.24 -12 -4 -2 2.77 7.66 -12 -4 -3 160.10 14.54 -12 -4 -3 149.68 18.06 -12 -4 -4 287.84 20.64 -12 -4 -4 291.05 31.57 -12 -4 -5 -0.70 5.73 -12 -4 -5 -1.80 5.39 -12 -4 -6 92.53 13.38 -12 -4 -6 88.79 11.20 -12 -4 -7 0.56 4.92 -12 -4 -7 0.79 4.90 -12 -4 -8 1.64 4.37 -12 -4 -8 0.28 1.98 -12 -4 -9 206.99 13.99 -12 -5 1 74.19 12.84 12 5 0 750.78 34.77 -12 -5 0 912.11 49.11 12 5 1 101.69 12.57 -12 -5 -1 92.79 16.27 12 5 2 8.79 8.40 -12 -5 -2 8.00 9.44 12 5 3 57.10 13.79 -12 -5 -3 42.87 20.29 12 5 4 2.19 7.81 -12 -5 -4 51.26 19.89 -12 -5 -5 113.96 14.07 -12 -5 -5 110.10 14.87 -12 -5 -6 75.11 11.87 -12 -5 -6 69.52 11.32 -12 -5 -7 3.41 5.34 -12 -5 -7 0.70 4.14 12 5 8 2.38 5.76 -12 -5 -8 475.32 24.59 12 5 9 -1.22 3.66 -12 -6 1 76.10 11.59 12 6 0 1.00 2.63 -12 -6 0 0.75 5.72 12 6 1 17.60 12.40 -12 -6 -1 15.32 10.27 12 6 2 485.54 30.42 -12 -6 -2 433.59 41.35 12 6 3 620.73 37.11 -12 -6 -3 526.56 44.13 12 6 4 0.82 6.82 -12 -6 -4 -0.25 5.36 12 6 5 393.21 28.81 -12 -6 -5 309.19 23.74 12 6 6 64.93 13.60 -12 -6 -6 59.76 18.27 12 6 7 454.23 27.71 -12 -6 -7 319.12 19.79 12 6 8 445.17 24.99 -12 -6 -8 309.59 17.96 -12 -7 0 613.60 32.76 12 7 1 3.31 4.30 -12 -7 -1 4.89 7.26 12 7 2 10.32 13.18 -12 -7 -2 5.34 7.95 12 7 3 4.05 7.99 -12 -7 -3 3.45 7.58 12 7 4 337.94 26.05 -12 -7 -4 302.38 23.88 12 7 5 982.56 51.08 -12 -7 -5 816.62 44.53 12 7 6 16.71 9.47 -12 -7 -6 12.93 11.94 12 7 7 475.36 27.78 -12 -7 -7 349.43 21.16 12 7 8 10.95 6.10 -12 -7 -8 8.04 8.40 12 8 1 86.69 8.48 -12 -8 -1 92.32 12.41 12 8 2 538.62 26.21 -12 -8 -2 575.42 32.42 12 8 3 11.05 6.51 -12 -8 -3 10.85 8.62 12 8 4 79.43 17.59 -12 -8 -4 80.69 21.16 12 8 5 24.59 16.31 -12 -8 -5 17.66 13.12 12 8 6 238.38 26.51 -12 -8 -6 182.53 15.53 12 8 7 1334.91 60.60 -12 -8 -7 1267.89 56.78 12 9 3 44.32 8.01 -12 -9 -3 41.65 8.08 12 9 4 1131.50 48.60 -12 -9 -4 1065.81 48.39 12 9 5 29.15 7.10 -12 -9 -5 28.04 7.89 13 2 3 0.26 3.49 -13 -2 -4 25.47 6.22 -13 -2 -5 0.37 3.51 -13 -2 -6 270.90 16.70 13 3 3 67.71 10.01 -13 -3 -3 61.39 8.51 13 3 4 -0.01 3.41 -13 -3 -4 106.96 9.81 -13 -3 -5 3.22 4.95 -13 -3 -6 3.60 5.29 13 4 3 94.94 11.66 -13 -4 -3 81.87 10.62 13 4 4 6.73 7.31 -13 -4 -4 4.46 5.17 13 4 5 -1.47 6.20 -13 -4 -5 75.46 8.68 13 4 6 0.08 4.29 13 5 3 236.46 17.48 -13 -5 -3 197.73 15.99 13 5 4 1.80 5.99 -13 -5 -4 3.98 5.69 13 5 5 221.66 19.02 -13 -5 -5 179.35 19.45 13 5 6 2.99 6.57 -13 -5 -6 2.59 2.50 ; 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 0.29263(5) 0.72167(4) 0.88086(4) 0.02223(15) Uani 1 2 d . S2 S 0.53552(5) 0.88681(4) 0.27864(4) 0.02223(15) Uani 1 2 d . F25 F 0.8137(6) 0.7169(5) 0.5136(5) 0.0567(15) Uani 0.3 2 d . F36 F 0.8766(2) 0.3190(2) 0.4098(2) 0.0573(6) Uani 0.7 2 d . O1 O 0.37438(16) 0.44502(12) 0.70550(12) 0.0304(4) Uani 1 2 d . O2 O 0.22676(14) 0.83750(12) 0.86593(12) 0.0267(3) Uani 1 2 d . O3 O 0.52298(15) 0.98023(12) 0.34546(13) 0.0274(4) Uani 1 2 d . O4 O 0.22964(15) 0.65230(12) 0.96667(12) 0.0266(3) Uani 1 2 d . O5 O 0.62444(15) 0.87665(12) 0.17088(12) 0.0274(3) Uani 1 2 d . N1 N 0.32218(18) 0.64899(15) 0.76975(14) 0.0240(4) Uani 1 2 d . N35 N 0.58564(17) 0.76560(14) 0.34123(15) 0.0234(4) Uani 1 2 d . C2 C 0.5098(2) 0.61854(17) 0.47331(18) 0.0215(4) Uani 1 2 d . C3 C 0.3779(2) 0.88659(18) 0.27026(18) 0.0241(5) Uani 1 2 d . C4 C 0.4451(2) 0.58955(17) 0.58241(17) 0.0214(4) Uani 1 2 d . C5 C 0.3903(2) 0.67440(17) 0.66305(17) 0.0221(4) Uani 1 2 d . C6 C 0.5209(2) 0.73230(18) 0.44744(17) 0.0225(4) Uani 1 2 d . C7 C 0.5286(2) 0.61558(19) 0.91310(19) 0.0279(5) Uani 1 2 d . C8 C 0.4334(2) 0.47035(18) 0.61007(17) 0.0232(5) Uani 1 2 d . C9 C 0.4057(2) 0.78591(18) 0.63488(18) 0.0263(5) Uani 1 2 d . C10 C 0.4704(2) 0.81338(18) 0.53031(18) 0.0266(5) Uani 1 2 d . C11 C 0.3659(2) 0.82303(19) 0.18929(18) 0.0270(5) Uani 1 2 d . C12 C 0.4908(2) 0.82047(19) 0.88683(18) 0.0273(5) Uani 1 2 d . C13 C 0.6988(2) 0.7103(2) 0.91550(19) 0.0289(5) Uani 1 2 d . C14 C 0.6158(2) 0.8143(2) 0.89715(19) 0.0299(5) Uani 1 2 d . C15 C 0.2422(2) 0.8206(2) 0.18439(19) 0.0296(5) Uani 1 2 d . C16 C 0.1274(2) 0.8805(2) 0.25921(19) 0.0309(5) Uani 1 2 d . C17 C 0.8390(2) 0.6998(2) 0.9226(2) 0.0355(6) Uani 1 2 d . C18 C 0.2663(2) 0.9474(2) 0.34499(19) 0.0307(5) Uani 1 2 d . C19 C 0.1433(2) 0.9438(2) 0.3384(2) 0.0343(6) Uani 1 2 d . C20 C -0.0069(2) 0.8729(2) 0.2501(2) 0.0374(6) Uani 1 2 d . C21 C 0.6513(2) 0.6115(2) 0.9244(2) 0.0307(5) Uani 1 2 d . C22 C 0.7301(3) 0.4687(2) 0.6621(2) 0.0411(6) Uani 1 2 d . C23 C 0.7459(3) 0.5785(2) 0.6321(2) 0.0422(6) Uani 1 2 d . C24 C 0.8081(3) 0.6025(3) 0.5244(3) 0.0455(7) Uani 1 2 d . C26 C 0.7754(3) 0.3835(3) 0.5855(2) 0.0432(6) Uani 1 2 d . C27 C -0.0146(3) 0.7466(2) 0.2601(3) 0.0439(7) Uani 1 2 d . C28 C 0.8546(3) 0.5173(3) 0.4466(2) 0.0486(7) Uani 1 2 d . C29 C -0.0223(3) 0.9206(2) 0.1380(2) 0.0410(6) Uani 1 2 d . C30 C 0.8371(3) 0.4096(3) 0.4788(2) 0.0457(7) Uani 1 2 d . C31 C 0.8741(3) 0.8156(3) 0.9111(2) 0.0444(7) Uani 1 2 d . C32 C 0.8532(3) 0.6446(2) 1.0329(2) 0.0388(6) Uani 1 2 d . C33 C 0.9357(3) 0.6222(3) 0.8291(2) 0.0488(7) Uani 1 2 d . C34 C -0.1202(3) 0.9416(3) 0.3400(3) 0.0618(9) Uani 1 2 d . C37 C 0.4486(2) 0.72008(18) 0.89430(17) 0.0225(4) Uani 1 2 d . H1 H 0.29157 0.58693 0.77851 0.0289 Uiso 1 2 calc R H35 H 0.65839 0.71814 0.30549 0.0281 Uiso 1 2 calc R H7 H 0.49898 0.54722 0.91813 0.0335 Uiso 1 2 calc R H9 H 0.37078 0.84331 0.68904 0.0315 Uiso 1 2 calc R H10 H 0.4812 0.88927 0.51372 0.0319 Uiso 1 2 calc R H11 H 0.44223 0.7818 0.138 0.0324 Uiso 1 2 calc R H12 H 0.43554 0.89204 0.87491 0.0328 Uiso 1 2 calc R H14 H 0.64548 0.88274 0.89155 0.0359 Uiso 1 2 calc R H15 H 0.23441 0.77739 0.12905 0.0356 Uiso 1 2 calc R H18 H 0.2744 0.99093 0.39997 0.0368 Uiso 1 2 calc R H19 H 0.0672 0.98573 0.38938 0.0411 Uiso 1 2 calc R H21 H 0.70479 0.53988 0.93864 0.0369 Uiso 1 2 calc R H22 H 0.68776 0.452 0.73608 0.0493 Uiso 1 2 calc R H23 H 0.71423 0.63695 0.68514 0.0506 Uiso 1 2 calc R H26 H 0.76432 0.30819 0.60589 0.0518 Uiso 1 2 calc R H27A H -0.10037 0.74129 0.25438 0.0527 Uiso 1 2 calc R H27B H 0.05553 0.70308 0.20122 0.0527 Uiso 1 2 calc R H27C H -0.00379 0.71508 0.33124 0.0527 Uiso 1 2 calc R H28 H 0.89762 0.53328 0.37267 0.0583 Uiso 1 2 calc R H29A H -0.10822 0.91584 0.13207 0.0492 Uiso 1 2 calc R H29B H -0.01626 1.00073 0.13035 0.0492 Uiso 1 2 calc R H29C H 0.0477 0.87575 0.0799 0.0492 Uiso 1 2 calc R H31A H 0.96415 0.8051 0.91606 0.0533 Uiso 1 2 calc R H31B H 0.8681 0.85072 0.83996 0.0533 Uiso 1 2 calc R H31C H 0.81276 0.86557 0.96993 0.0533 Uiso 1 2 calc R H32A H 0.83083 0.56997 1.04126 0.0465 Uiso 1 2 calc R H32B H 0.94414 0.63437 1.03525 0.0465 Uiso 1 2 calc R H32C H 0.79351 0.69429 1.09262 0.0465 Uiso 1 2 calc R H33A H 0.91372 0.54747 0.83599 0.0585 Uiso 1 2 calc R H33B H 0.929 0.65781 0.75834 0.0585 Uiso 1 2 calc R H33C H 1.02581 0.61191 0.83376 0.0585 Uiso 1 2 calc R H34A H -0.2045 0.93506 0.33198 0.0741 Uiso 1 2 calc R H34B H -0.11196 0.91128 0.41214 0.0741 Uiso 1 2 calc R H34C H -0.11623 1.02223 0.33334 0.0741 Uiso 1 2 calc R 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 0.0219(3) 0.0203(3) 0.0222(3) -0.0047(2) -0.0022(2) -0.0026(2) S2 0.0251(3) 0.0169(3) 0.0244(3) -0.0072(2) -0.0052(2) 0.0018(2) F25 0.061(4) 0.062(4) 0.048(3) -0.030(3) -0.007(3) 0.009(3) F36 0.0549(15) 0.0651(16) 0.0473(14) -0.0144(12) -0.0037(12) -0.0124(12) O1 0.0406(10) 0.0210(8) 0.0246(8) -0.0100(7) 0.0004(7) -0.0001(6) O2 0.0241(8) 0.0221(8) 0.0300(8) -0.0015(6) -0.0037(7) -0.0041(6) O3 0.0355(9) 0.0169(7) 0.0316(9) -0.0095(6) -0.0101(7) 0.0017(6) O4 0.0269(8) 0.0260(8) 0.0251(8) -0.0091(6) -0.0017(7) -0.0025(6) O5 0.0279(8) 0.0241(8) 0.0272(8) -0.0084(6) -0.0021(7) 0.0024(6) N1 0.0277(10) 0.0209(9) 0.0229(9) -0.0087(7) -0.0031(8) -0.0018(7) N35 0.0213(9) 0.0190(9) 0.0274(10) -0.0042(7) -0.0037(8) 0.0010(7) C2 0.0212(10) 0.0182(10) 0.0262(11) -0.0052(8) -0.0080(9) 0.0001(8) C3 0.0250(11) 0.0221(10) 0.0235(11) -0.0059(9) -0.0049(9) 0.0025(9) C4 0.0203(10) 0.0198(10) 0.0240(11) -0.0037(8) -0.0062(9) -0.0027(8) C5 0.0231(11) 0.0217(10) 0.0223(11) -0.0058(8) -0.0073(9) -0.0004(8) C6 0.0226(11) 0.0222(11) 0.0236(11) -0.0072(8) -0.0066(9) 0.0008(8) C7 0.0293(12) 0.0223(11) 0.0306(12) -0.0081(9) -0.0048(10) 0.0001(9) C8 0.0228(11) 0.0232(11) 0.0228(11) -0.0064(9) -0.0050(9) 0.0015(9) C9 0.0321(12) 0.0190(10) 0.0258(12) -0.0047(9) -0.0056(10) -0.0033(9) C10 0.0361(13) 0.0182(10) 0.0268(12) -0.0085(9) -0.0093(10) 0.0005(9) C11 0.0254(11) 0.0290(12) 0.0236(11) -0.0049(9) -0.0031(9) -0.0028(9) C12 0.0303(12) 0.0234(11) 0.0279(12) -0.0080(9) -0.0072(10) 0.0026(9) C13 0.0242(11) 0.0363(13) 0.0248(12) -0.0088(10) -0.0037(9) 0.0008(10) C14 0.0341(13) 0.0292(12) 0.0296(12) -0.0162(10) -0.0073(10) 0.0029(10) C15 0.0312(12) 0.0319(12) 0.0257(12) -0.0062(10) -0.0078(10) -0.0043(10) C16 0.0259(12) 0.0354(13) 0.0295(13) -0.0038(10) -0.0077(10) -0.0015(10) C17 0.0261(12) 0.0452(15) 0.0351(14) -0.0106(11) -0.0057(11) -0.0026(11) C18 0.0304(12) 0.0316(12) 0.0281(12) -0.0036(10) -0.0068(10) -0.0065(10) C19 0.0269(12) 0.0385(13) 0.0308(13) 0.0022(10) -0.0043(10) -0.0089(11) C20 0.0272(13) 0.0467(15) 0.0364(14) -0.0024(11) -0.0084(11) -0.0109(12) C21 0.0281(12) 0.0268(12) 0.0349(13) -0.0041(9) -0.0076(10) 0.0002(10) C22 0.0339(14) 0.0510(16) 0.0368(14) -0.0088(12) -0.0103(12) 0.0051(12) C23 0.0330(14) 0.0488(16) 0.0450(16) -0.0071(12) -0.0131(12) -0.0020(13) C24 0.0340(14) 0.0551(17) 0.0496(17) -0.0159(13) -0.0134(13) 0.0090(14) C26 0.0348(14) 0.0473(16) 0.0483(16) -0.0090(12) -0.0145(13) 0.0031(13) C27 0.0317(14) 0.0536(17) 0.0509(17) -0.0170(12) -0.0151(13) 0.0077(13) C28 0.0342(14) 0.075(2) 0.0347(15) -0.0177(14) -0.0058(12) 0.0071(14) C29 0.0338(14) 0.0383(14) 0.0546(17) -0.0020(11) -0.0230(13) -0.0025(12) C30 0.0291(14) 0.0616(19) 0.0467(16) -0.0072(13) -0.0120(12) -0.0085(14) C31 0.0344(14) 0.0578(17) 0.0482(16) -0.0236(13) -0.0134(13) 0.0053(14) C32 0.0334(13) 0.0432(15) 0.0391(14) -0.0033(11) -0.0131(11) -0.0038(12) C33 0.0261(13) 0.073(2) 0.0448(16) -0.0095(13) -0.0038(12) -0.0149(14) C34 0.0256(14) 0.095(3) 0.061(2) -0.0031(15) -0.0061(14) -0.0352(19) C37 0.0214(11) 0.0246(11) 0.0197(10) -0.0062(8) -0.0025(9) -0.0006(8) 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) ; O O 0.0492 0.0322 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 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) ; F F 0.0727 0.0534 ; 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 119.71(8) yes . . O2 S1 N1 109.93(9) yes . . O2 S1 C37 108.48(10) yes . . O4 S1 N1 103.43(10) yes . . O4 S1 C37 109.14(10) yes . . N1 S1 C37 105.19(10) yes . . O3 S2 O5 119.85(10) yes . . O3 S2 N35 108.90(10) yes . . O3 S2 C3 108.15(10) yes . . O5 S2 N35 104.29(8) yes . . O5 S2 C3 108.80(11) yes . . N35 S2 C3 106.02(10) yes . . S1 N1 C5 127.44(17) yes . . S2 N35 C6 125.00(13) yes . . C4 C2 C6 119.27(19) yes . . C4 C2 C8 119.80(19) yes . 2_666 C6 C2 C8 120.92(18) yes . 2_666 S2 C3 C11 119.40(15) yes . . S2 C3 C18 120.2(2) yes . . C11 C3 C18 120.4(2) yes . . C2 C4 C5 120.19(19) yes . . C2 C4 C8 119.51(18) yes . . C5 C4 C8 120.29(17) yes . . N1 C5 C4 121.29(19) yes . . N1 C5 C9 119.81(18) yes . . C4 C5 C9 118.90(18) yes . . N35 C6 C2 121.77(18) yes . . N35 C6 C10 119.04(19) yes . . C2 C6 C10 119.14(19) yes . . C21 C7 C37 119.7(2) yes . . O1 C8 C2 119.65(19) yes . 2_666 O1 C8 C4 119.67(18) yes . . C2 C8 C4 120.68(17) yes 2_666 . C5 C9 C10 120.9(2) yes . . C6 C10 C9 121.5(2) yes . . C3 C11 C15 119.39(19) yes . . C14 C12 C37 118.7(2) yes . . C14 C13 C17 123.3(2) yes . . C14 C13 C21 117.5(2) yes . . C17 C13 C21 119.3(2) yes . . C12 C14 C13 121.9(2) yes . . C11 C15 C16 121.7(2) yes . . C15 C16 C19 117.3(2) yes . . C15 C16 C20 119.0(2) yes . . C19 C16 C20 123.7(2) yes . . C13 C17 C31 112.1(2) yes . . C13 C17 C32 109.9(2) yes . . C13 C17 C33 108.1(2) yes . . C31 C17 C32 108.7(3) yes . . C31 C17 C33 109.0(2) yes . . C32 C17 C33 109.0(2) yes . . C3 C18 C19 119.2(2) yes . . C16 C19 C18 122.1(2) yes . . C16 C20 C27 109.1(2) yes . . C16 C20 C29 109.4(2) yes . . C16 C20 C34 111.5(3) yes . . C27 C20 C29 108.8(3) yes . . C27 C20 C34 109.2(2) yes . . C29 C20 C34 108.7(2) yes . . C7 C21 C13 121.5(2) yes . . C23 C22 C26 120.5(3) yes . . C22 C23 C24 119.6(3) yes . . F25 C24 C23 109.6(3) yes . . F25 C24 C28 130.0(3) yes . . C23 C24 C28 120.4(3) yes . . C22 C26 C30 118.8(3) yes . . C24 C28 C30 118.7(3) yes . . F36 C30 C26 113.7(3) yes . . F36 C30 C28 124.2(3) yes . . C26 C30 C28 122.1(3) yes . . S1 C37 C7 118.30(19) yes . . S1 C37 C12 121.04(16) yes . . C7 C37 C12 120.7(2) yes . . S1 N1 H1 116.278 no . . C5 N1 H1 116.281 no . . S2 N35 H35 117.501 no . . C6 N35 H35 117.497 no . . C21 C7 H7 120.145 no . . C37 C7 H7 120.137 no . . C5 C9 H9 119.541 no . . C10 C9 H9 119.544 no . . C6 C10 H10 119.246 no . . C9 C10 H10 119.246 no . . C3 C11 H11 120.302 no . . C15 C11 H11 120.305 no . . C14 C12 H12 120.638 no . . C37 C12 H12 120.638 no . . C12 C14 H14 119.070 no . . C13 C14 H14 119.065 no . . C11 C15 H15 119.166 no . . C16 C15 H15 119.171 no . . C3 C18 H18 120.399 no . . C19 C18 H18 120.407 no . . C16 C19 H19 118.965 no . . C18 C19 H19 118.955 no . . C7 C21 H21 119.229 no . . C13 C21 H21 119.227 no . . C23 C22 H22 119.749 no . . C26 C22 H22 119.753 no . . C22 C23 H23 120.179 no . . C24 C23 H23 120.182 no . . C22 C26 H26 120.610 no . . C30 C26 H26 120.621 no . . C20 C27 H27A 109.476 no . . C20 C27 H27B 109.473 no . . C20 C27 H27C 109.469 no . . H27A C27 H27B 109.468 no . . H27A C27 H27C 109.474 no . . H27B C27 H27C 109.466 no . . C24 C28 H28 120.665 no . . C30 C28 H28 120.678 no . . C20 C29 H29A 109.472 no . . C20 C29 H29B 109.476 no . . C20 C29 H29C 109.468 no . . H29A C29 H29B 109.471 no . . H29A C29 H29C 109.472 no . . H29B C29 H29C 109.468 no . . C17 C31 H31A 109.469 no . . C17 C31 H31B 109.467 no . . C17 C31 H31C 109.470 no . . H31A C31 H31B 109.472 no . . H31A C31 H31C 109.479 no . . H31B C31 H31C 109.472 no . . C17 C32 H32A 109.464 no . . C17 C32 H32B 109.472 no . . C17 C32 H32C 109.463 no . . H32A C32 H32B 109.472 no . . H32A C32 H32C 109.475 no . . H32B C32 H32C 109.481 no . . C17 C33 H33A 109.473 no . . C17 C33 H33B 109.475 no . . C17 C33 H33C 109.472 no . . H33A C33 H33B 109.471 no . . H33A C33 H33C 109.466 no . . H33B C33 H33C 109.470 no . . C20 C34 H34A 109.468 no . . C20 C34 H34B 109.472 no . . C20 C34 H34C 109.474 no . . H34A C34 H34B 109.473 no . . H34A C34 H34C 109.469 no . . H34B C34 H34C 109.472 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 1.4272(14) yes . S1 O4 1.4342(15) yes . S1 N1 1.6428(19) yes . S1 C37 1.758(3) yes . S2 O3 1.4300(17) yes . S2 O5 1.4277(14) yes . S2 N35 1.6502(17) yes . S2 C3 1.758(3) yes . F25 C24 1.390(7) yes . F36 C30 1.367(4) yes . O1 C8 1.251(2) yes . N1 C5 1.396(3) yes . N35 C6 1.408(3) yes . C2 C4 1.422(3) yes . C2 C6 1.410(3) yes . C2 C8 1.467(3) yes 2_666 C3 C11 1.395(4) yes . C3 C18 1.389(3) yes . C4 C5 1.410(3) yes . C4 C8 1.478(3) yes . C5 C9 1.400(3) yes . C6 C10 1.398(3) yes . C7 C21 1.378(4) yes . C7 C37 1.389(3) yes . C9 C10 1.370(3) yes . C11 C15 1.379(4) yes . C12 C14 1.395(4) yes . C12 C37 1.387(4) yes . C13 C14 1.397(3) yes . C13 C17 1.535(4) yes . C13 C21 1.399(4) yes . C15 C16 1.405(3) yes . C16 C19 1.394(4) yes . C16 C20 1.532(4) yes . C17 C31 1.525(4) yes . C17 C32 1.536(4) yes . C17 C33 1.543(4) yes . C18 C19 1.384(4) yes . C20 C27 1.540(4) yes . C20 C29 1.534(4) yes . C20 C34 1.536(4) yes . C22 C23 1.384(4) yes . C22 C26 1.379(4) yes . C23 C24 1.384(4) yes . C24 C28 1.389(4) yes . C26 C30 1.379(4) yes . C28 C30 1.370(5) yes . N1 H1 0.880 no . N35 H35 0.880 no . C7 H7 0.950 no . C9 H9 0.950 no . C10 H10 0.950 no . C11 H11 0.950 no . C12 H12 0.950 no . C14 H14 0.950 no . C15 H15 0.950 no . C18 H18 0.950 no . C19 H19 0.950 no . C21 H21 0.950 no . C22 H22 0.950 no . C23 H23 0.950 no . C26 H26 0.950 no . C27 H27A 0.980 no . C27 H27B 0.980 no . C27 H27C 0.980 no . C28 H28 0.950 no . C29 H29A 0.980 no . C29 H29B 0.980 no . C29 H29C 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 . 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 C9 3.123(2) no . S2 C10 3.174(2) no . F25 C22 3.569(7) no . F36 C22 3.574(4) no . O1 N1 2.539(2) no . O1 N35 2.564(2) no 2_666 O1 C5 2.812(3) no . O1 C6 2.813(3) no 2_666 O2 C5 3.196(2) no . O2 C9 3.041(2) no . O2 C12 2.930(3) no . O3 C6 3.157(3) no . O3 C10 2.981(3) no . O3 C18 2.932(3) no . O4 C7 3.060(3) no . O5 C11 2.994(3) no . N1 C7 3.231(3) no . N1 C8 2.882(3) no . N35 C8 2.906(3) no 2_666 N35 C11 3.416(3) no . C2 C2 2.928(3) no 2_666 C2 C9 2.802(3) no . C3 C6 3.299(3) no . C3 C16 2.802(4) no . C4 C4 2.929(3) no 2_666 C4 C10 2.786(3) no . C5 C6 2.820(3) no . C5 C37 3.316(3) no . C7 C14 2.766(4) no . C8 C8 2.879(3) no 2_666 C9 C37 3.474(3) no . C11 C19 2.770(3) no . C12 C21 2.780(3) no . C13 C37 2.799(4) no . C14 C31 2.885(4) no . C14 C33 3.588(3) no . C15 C18 2.775(4) no . C15 C27 3.021(4) no . C15 C29 3.048(4) no . C19 C34 2.880(4) no . C21 C32 3.047(4) no . C21 C33 3.020(4) no . C22 C28 2.771(4) no . C23 C30 2.745(4) no . C24 C26 2.769(4) no . F25 C6 3.500(7) no . F25 C10 3.587(7) no . F25 C27 3.269(6) no 1_655 F25 C34 3.428(7) no 1_655 F36 N1 3.531(4) no 2_666 F36 C4 3.386(3) no 2_666 F36 C5 3.293(4) no 2_666 F36 C33 3.270(4) no 2_766 O1 C28 3.516(4) no 2_666 O2 C29 3.207(3) no 2_576 O3 C9 3.160(3) no 2_676 O3 C10 3.098(3) no 2_676 O4 C21 3.457(3) no 2_667 O5 C32 3.463(3) no 1_554 N1 F36 3.531(4) no 2_666 C2 C24 3.465(4) no . C2 C26 3.420(4) no 2_666 C2 C28 3.581(4) no . C4 F36 3.386(3) no 2_666 C4 C22 3.490(4) no . C4 C23 3.496(4) no . C4 C30 3.394(4) no 2_666 C5 F36 3.293(4) no 2_666 C6 F25 3.500(7) no . C6 C24 3.513(4) no . C7 C7 3.471(3) no 2_667 C8 C22 3.491(4) no . C8 C26 3.546(4) no . C8 C28 3.397(4) no 2_666 C8 C30 3.413(4) no 2_666 C9 O3 3.160(3) no 2_676 C10 F25 3.587(7) no . C10 O3 3.098(3) no 2_676 C21 O4 3.457(3) no 2_667 C21 C23 3.599(4) no . C22 C4 3.490(4) no . C22 C8 3.491(4) no . C23 C4 3.496(4) no . C23 C21 3.599(4) no . C24 C2 3.465(4) no . C24 C6 3.513(4) no . C26 C2 3.420(4) no 2_666 C26 C8 3.546(4) no . C27 F25 3.269(6) no 1_455 C28 O1 3.516(4) no 2_666 C28 C2 3.581(4) no . C28 C8 3.397(4) no 2_666 C29 O2 3.207(3) no 2_576 C30 C4 3.394(4) no 2_666 C30 C8 3.413(4) no 2_666 C32 O5 3.463(3) no 1_556 C33 F36 3.270(4) no 2_766 C34 F25 3.428(7) no 1_455 S1 H7 2.7953 no . S1 H9 2.7634 no . S1 H12 2.8618 no . S2 H10 2.8845 no . S2 H11 2.8288 no . S2 H18 2.8431 no . F25 H23 2.3789 no . F25 H28 2.7782 no . F36 H26 2.4506 no . F36 H28 2.6428 no . O1 H1 1.9070 no . O1 H35 2.1119 no 2_666 O2 H1 3.1565 no . O2 H9 2.3503 no . O2 H12 2.5644 no . O3 H35 3.1555 no . O3 H10 2.2976 no . O3 H18 2.5721 no . O4 H1 2.4432 no . O4 H7 2.8034 no . O5 H35 2.4853 no . O5 H11 2.6787 no . N1 H7 3.0608 no . N1 H9 2.5913 no . N35 H10 2.5772 no . N35 H11 3.3714 no . C2 H35 2.6736 no . C2 H10 3.2771 no . C3 H35 3.3548 no . C3 H15 3.2511 no . C3 H19 3.2462 no . C4 H1 2.5754 no . C4 H9 3.2784 no . C5 H10 3.2620 no . C6 H9 3.2668 no . C7 H1 3.5993 no . C7 H12 3.2715 no . C8 H1 2.5499 no . C8 H35 2.7232 no 2_666 C9 H1 3.1711 no . C9 H12 3.5551 no . C10 H35 3.1193 no . C10 H18 3.3311 no . C11 H18 3.2752 no . C12 H7 3.2683 no . C12 H9 3.1316 no . C13 H7 3.2789 no . C13 H12 3.2957 no . C13 H31A 3.3768 no . C13 H31B 2.7314 no . C13 H31C 2.7313 no . C13 H32A 2.6784 no . C13 H32B 3.3601 no . C13 H32C 2.7232 no . C13 H33A 2.6568 no . C13 H33B 2.6884 no . C13 H33C 3.3444 no . C14 H21 3.2510 no . C14 H31B 2.7750 no . C14 H31C 2.7974 no . C14 H32C 3.5884 no . C14 H33B 3.4968 no . C15 H19 3.2509 no . C15 H27B 2.7137 no . C15 H27C 3.2712 no . C15 H29B 3.3129 no . C15 H29C 2.7452 no . C16 H11 3.2876 no . C16 H18 3.2844 no . C16 H27A 3.3519 no . C16 H27B 2.6874 no . C16 H27C 2.6874 no . C16 H29A 3.3506 no . C16 H29B 2.6870 no . C16 H29C 2.6870 no . C16 H34A 3.3757 no . C16 H34B 2.7281 no . C16 H34C 2.7281 no . C17 H14 2.7387 no . C17 H21 2.6634 no . C18 H10 3.5380 no . C18 H11 3.2736 no . C19 H15 3.2504 no . C19 H27C 3.5453 no . C19 H29B 3.5142 no . C19 H34B 2.7867 no . C19 H34C 2.7740 no . C20 H15 2.6611 no . C20 H19 2.7396 no . C21 H14 3.2503 no . C21 H32A 2.7235 no . C21 H32C 3.3393 no . C21 H33A 2.6922 no . C21 H33B 3.2998 no . C23 H26 3.2593 no . C23 H28 3.2658 no . C24 H22 3.2504 no . C26 H23 3.2559 no . C26 H28 3.2609 no . C27 H15 2.8410 no . C27 H29A 2.6877 no . C27 H29B 3.3509 no . C27 H29C 2.6749 no . C27 H34A 2.6858 no . C27 H34B 2.6961 no . C27 H34C 3.3572 no . C28 H23 3.2635 no . C28 H26 3.2595 no . C29 H15 2.8794 no . C29 H27A 2.6880 no . C29 H27B 2.6778 no . C29 H27C 3.3497 no . C29 H34A 2.6720 no . C29 H34B 3.3456 no . C29 H34C 2.6821 no . C30 H22 3.2335 no . C31 H14 2.5061 no . C31 H32A 3.3368 no . C31 H32B 2.6703 no . C31 H32C 2.6702 no . C31 H33A 3.3463 no . C31 H33B 2.6836 no . C31 H33C 2.6837 no . C32 H21 2.8503 no . C32 H31A 2.6547 no . C32 H31B 3.3388 no . C32 H31C 2.6807 no . C32 H33A 2.7013 no . C32 H33B 3.3554 no . C32 H33C 2.6783 no . C33 H21 2.8725 no . C33 H31A 2.6818 no . C33 H31B 2.6762 no . C33 H31C 3.3498 no . C33 H32A 2.6977 no . C33 H32B 2.6779 no . C33 H32C 3.3568 no . C34 H19 2.4980 no . C34 H27A 2.6763 no . C34 H27B 3.3562 no . C34 H27C 2.7078 no . C34 H29A 2.6619 no . C34 H29B 2.6914 no . C34 H29C 3.3458 no . C37 H1 3.3186 no . C37 H9 3.1259 no . C37 H14 3.2487 no . C37 H21 3.2476 no . H1 H7 3.1965 no . H1 H9 3.4292 no . H35 H10 3.3234 no . H35 H11 3.5357 no . H7 H21 2.3193 no . H9 H10 2.3025 no . H9 H12 2.8146 no . H10 H18 2.9895 no . H11 H15 2.3218 no . H12 H14 2.3403 no . H14 H31A 3.4726 no . H14 H31B 2.2670 no . H14 H31C 2.2877 no . H15 H27B 2.2698 no . H15 H27C 3.2709 no . H15 H29B 3.3243 no . H15 H29C 2.3173 no . H18 H19 2.3248 no . H19 H34A 3.4643 no . H19 H34B 2.2870 no . H19 H34C 2.2512 no . H21 H32A 2.2675 no . H21 H32C 3.3110 no . H21 H33A 2.2956 no . H21 H33B 3.3441 no . H22 H23 2.3330 no . H22 H26 2.3346 no . H27A H29A 2.5059 no . H27A H29B 3.5857 no . H27A H29C 2.9611 no . H27A H34A 2.4834 no . H27A H34B 2.9573 no . H27A H34C 3.5726 no . H27B H29A 2.9648 no . H27B H29B 3.5720 no . H27B H29C 2.4813 no . H27B H33A 3.0232 no 2_666 H27B H34A 3.5737 no . H27B H34B 3.5965 no . H27C H29A 3.5839 no . H27C H29C 3.5693 no . H27C H34A 2.9889 no . H27C H34B 2.5283 no . H29A H34A 2.4663 no . H29A H34B 3.5590 no . H29A H34C 2.9434 no . H29B H34A 2.9719 no . H29B H34B 3.5860 no . H29B H34C 2.5087 no . H29C H34A 3.5621 no . H29C H34C 3.5838 no . H31A H32A 3.5534 no . H31A H32B 2.4650 no . H31A H32C 2.9312 no . H31A H33A 3.5752 no . H31A H33B 2.9670 no . H31A H33C 2.4966 no . H31B H32B 3.5608 no . H31B H32C 3.5730 no . H31B H33A 3.5711 no . H31B H33B 2.4906 no . H31B H33C 2.9589 no . H31C H32A 3.5730 no . H31C H32B 2.9695 no . H31C H32C 2.4927 no . H31C H33B 3.5786 no . H31C H33C 3.5813 no . H32A H33A 2.5244 no . H32A H33B 3.5954 no . H32A H33C 2.9671 no . H32B H33A 2.9719 no . H32B H33B 3.5696 no . H32B H33C 2.4786 no . H32C H33A 3.5987 no . H32C H33C 3.5720 no . S1 H15 3.1434 no 1_556 S1 H29C 3.3831 no 1_556 S1 H31A 3.3808 no 1_455 S2 H12 3.1915 no 2_676 S2 H32C 3.5734 no 1_554 S2 H34A 3.3040 no 1_655 F25 H35 3.5443 no . F25 H18 3.5995 no 2_676 F25 H27A 3.1712 no 1_655 F25 H27C 2.5811 no 1_655 F25 H34A 3.3549 no 1_655 F25 H34B 2.7631 no 1_655 F36 H1 3.3917 no 2_666 F36 H33B 2.5921 no 2_766 F36 H33C 3.0885 no 2_766 O1 H22 3.5819 no . O1 H28 3.3478 no 2_666 O1 H32A 3.3705 no 2_667 O1 H32C 3.2911 no 2_667 O2 H15 3.3927 no 1_556 O2 H29A 2.9330 no 2_576 O2 H29B 2.6092 no 2_576 O2 H29C 2.8535 no 1_556 O2 H31A 2.8713 no 1_455 O2 H34A 3.5714 no 2_576 O2 H34C 3.2860 no 2_576 O3 H9 2.6176 no 2_676 O3 H10 2.4780 no 2_676 O3 H12 3.0525 no 2_676 O3 H34A 2.8465 no 1_655 O4 H15 2.6917 no 1_556 O4 H21 2.5544 no 2_667 O4 H27B 3.0603 no 1_556 O4 H29C 3.1054 no 1_556 O4 H31A 3.2312 no 1_455 O4 H32A 2.9366 no 2_667 O4 H32B 3.0423 no 1_455 O4 H33C 3.3154 no 1_455 O5 H12 2.7531 no 2_676 O5 H14 3.5004 no 1_554 O5 H27A 3.4577 no 1_655 O5 H29A 2.9685 no 1_655 O5 H31C 2.7681 no 1_554 O5 H32C 2.5555 no 1_554 O5 H34A 3.3765 no 1_655 N1 H33C 3.2362 no 1_455 N35 H27A 3.2276 no 1_655 N35 H32C 3.3551 no 1_554 N35 H34A 3.4078 no 1_655 C2 H26 3.3271 no 2_666 C3 H14 3.3168 no 2_676 C3 H26 3.1886 no 2_666 C5 H23 3.5473 no . C6 H26 3.5346 no 2_666 C7 H7 2.7835 no 2_667 C7 H11 3.4140 no 1_556 C7 H21 3.5419 no 2_667 C7 H22 2.9673 no . C7 H23 3.0521 no . C8 H22 3.5519 no . C8 H28 3.5717 no 2_666 C9 H34A 3.5147 no 2_576 C9 H34C 3.3584 no 2_576 C11 H14 3.5899 no 2_676 C11 H22 3.5146 no 2_666 C11 H26 3.0942 no 2_666 C12 H11 3.1042 no 1_556 C12 H23 3.4822 no . C13 H11 3.3513 no 1_556 C13 H23 3.0924 no . C14 H11 3.1531 no 1_556 C14 H23 3.3533 no . C15 H22 3.3220 no 2_666 C15 H26 2.9637 no 2_666 C16 H26 2.9478 no 2_666 C16 H31B 3.3816 no 2_676 C18 H14 3.5243 no 2_676 C18 H26 3.1733 no 2_666 C18 H31B 3.5879 no 2_676 C18 H34B 3.4364 no 2_576 C19 H19 3.5995 no 2_576 C19 H26 3.0440 no 2_666 C19 H31B 3.2164 no 2_676 C21 H7 3.0588 no 2_667 C21 H11 3.4464 no 1_556 C21 H22 3.0873 no . C21 H23 2.9330 no . C22 H7 3.5318 no . C22 H27B 3.4845 no 2_666 C22 H27C 3.2655 no 2_666 C23 H33A 3.5438 no . C23 H33B 3.2636 no . C24 H27C 3.1588 no 1_655 C26 H27C 2.9353 no 2_666 C27 H35 3.5496 no 1_455 C27 H26 3.5325 no 2_666 C27 H28 3.0629 no 1_455 C27 H32B 3.4710 no 1_454 C27 H32C 3.5934 no 1_454 C28 H35 3.5489 no . C28 H27A 3.5132 no 1_655 C28 H27C 3.1864 no 1_655 C28 H33B 3.4300 no 2_766 C29 H29B 3.4030 no 2_575 C29 H29C 3.5685 no 2_575 C29 H31A 3.3245 no 1_454 C29 H31A 3.4970 no 2_676 C29 H31C 3.3794 no 1_454 C30 H27C 3.4681 no 2_666 C30 H33B 3.3497 no 2_766 C31 H29A 3.2413 no 1_656 C31 H29B 2.9396 no 2_676 C31 H29C 3.4839 no 1_656 C32 H35 3.5624 no 1_556 C32 H27A 3.3684 no 1_656 C32 H32B 3.5579 no 2_767 C32 H33C 3.5427 no 2_767 C33 H23 3.4069 no . C33 H28 3.1430 no 2_766 C33 H32B 3.5549 no 2_767 C34 H9 3.3523 no 2_576 C34 H18 3.3222 no 2_576 C37 H11 3.2407 no 1_556 C37 H15 3.2225 no 1_556 C37 H23 3.3229 no . H1 F36 3.3917 no 2_666 H1 H32A 3.0581 no 2_667 H1 H33C 2.7249 no 1_455 H35 F25 3.5443 no . H35 C27 3.5496 no 1_655 H35 C28 3.5489 no . H35 C32 3.5624 no 1_554 H35 H27A 2.6050 no 1_655 H35 H28 3.2551 no . H35 H32C 2.6873 no 1_554 H35 H34A 3.4122 no 1_655 H7 C7 2.7835 no 2_667 H7 C21 3.0588 no 2_667 H7 C22 3.5318 no . H7 H7 2.2922 no 2_667 H7 H21 2.8019 no 2_667 H7 H22 2.7309 no . H7 H23 3.4856 no . H9 O3 2.6176 no 2_676 H9 C34 3.3523 no 2_576 H9 H34A 2.8721 no 2_576 H9 H34C 2.9283 no 2_576 H10 O3 2.4780 no 2_676 H10 H10 2.7813 no 2_676 H10 H34A 3.4006 no 2_576 H11 C7 3.4140 no 1_554 H11 C12 3.1042 no 1_554 H11 C13 3.3513 no 1_554 H11 C14 3.1531 no 1_554 H11 C21 3.4464 no 1_554 H11 C37 3.2407 no 1_554 H11 H12 3.5136 no 1_554 H11 H14 3.5898 no 1_554 H11 H22 3.5247 no 2_666 H12 S2 3.1915 no 2_676 H12 O3 3.0525 no 2_676 H12 O5 2.7531 no 2_676 H12 H11 3.5136 no 1_556 H14 O5 3.5004 no 1_556 H14 C3 3.3168 no 2_676 H14 C11 3.5899 no 2_676 H14 C18 3.5243 no 2_676 H14 H11 3.5898 no 1_556 H15 S1 3.1434 no 1_554 H15 O2 3.3927 no 1_554 H15 O4 2.6917 no 1_554 H15 C37 3.2225 no 1_554 H15 H22 3.1895 no 2_666 H15 H26 3.4506 no 2_666 H18 F25 3.5995 no 2_676 H18 C34 3.3222 no 2_576 H18 H34A 3.4299 no 2_576 H18 H34B 2.6942 no 2_576 H18 H34C 3.3455 no 2_576 H19 C19 3.5995 no 2_576 H19 H19 2.7822 no 2_576 H19 H26 3.5679 no 2_666 H19 H31B 3.3784 no 2_676 H19 H34B 3.1311 no 2_576 H21 O4 2.5544 no 2_667 H21 C7 3.5419 no 2_667 H21 H7 2.8019 no 2_667 H21 H22 2.9531 no . H21 H23 3.3222 no . H22 O1 3.5819 no . H22 C7 2.9673 no . H22 C8 3.5519 no . H22 C11 3.5146 no 2_666 H22 C15 3.3220 no 2_666 H22 C21 3.0873 no . H22 H7 2.7309 no . H22 H11 3.5247 no 2_666 H22 H15 3.1895 no 2_666 H22 H21 2.9531 no . H22 H27B 3.2297 no 2_666 H22 H27C 3.4373 no 2_666 H22 H33A 3.5492 no . H23 C5 3.5473 no . H23 C7 3.0521 no . H23 C12 3.4822 no . H23 C13 3.0924 no . H23 C14 3.3533 no . H23 C21 2.9330 no . H23 C33 3.4069 no . H23 C37 3.3229 no . H23 H7 3.4856 no . H23 H21 3.3222 no . H23 H33A 3.2460 no . H23 H33B 2.8415 no . H26 C2 3.3271 no 2_666 H26 C3 3.1886 no 2_666 H26 C6 3.5346 no 2_666 H26 C11 3.0942 no 2_666 H26 C15 2.9637 no 2_666 H26 C16 2.9478 no 2_666 H26 C18 3.1733 no 2_666 H26 C19 3.0440 no 2_666 H26 C27 3.5325 no 2_666 H26 H15 3.4506 no 2_666 H26 H19 3.5679 no 2_666 H26 H27B 3.5509 no 2_666 H26 H27C 2.8980 no 2_666 H27A F25 3.1712 no 1_455 H27A O5 3.4577 no 1_455 H27A N35 3.2276 no 1_455 H27A C28 3.5132 no 1_455 H27A C32 3.3684 no 1_454 H27A H35 2.6050 no 1_455 H27A H28 2.8125 no 1_455 H27A H32B 3.0436 no 1_454 H27A H32C 2.8067 no 1_454 H27B O4 3.0603 no 1_554 H27B C22 3.4845 no 2_666 H27B H22 3.2297 no 2_666 H27B H26 3.5509 no 2_666 H27B H28 3.2745 no 1_455 H27B H32B 2.9992 no 1_454 H27B H32C 3.5560 no 1_454 H27C F25 2.5811 no 1_455 H27C C22 3.2655 no 2_666 H27C C24 3.1588 no 1_455 H27C C26 2.9353 no 2_666 H27C C28 3.1864 no 1_455 H27C C30 3.4681 no 2_666 H27C H22 3.4373 no 2_666 H27C H26 2.8980 no 2_666 H27C H28 2.6269 no 1_455 H28 O1 3.3478 no 2_666 H28 C8 3.5717 no 2_666 H28 C27 3.0629 no 1_655 H28 C33 3.1430 no 2_766 H28 H35 3.2551 no . H28 H27A 2.8125 no 1_655 H28 H27B 3.2745 no 1_655 H28 H27C 2.6269 no 1_655 H28 H33A 2.9214 no 2_766 H28 H33B 2.8898 no 2_766 H28 H33C 3.0850 no 2_766 H29A O2 2.9330 no 2_576 H29A O5 2.9685 no 1_455 H29A C31 3.2413 no 1_454 H29A H29B 3.3903 no 2_575 H29A H29C 3.5563 no 2_575 H29A H31A 2.9782 no 1_454 H29A H31C 2.6336 no 1_454 H29A H32B 3.5726 no 1_454 H29A H32C 3.2497 no 1_454 H29B O2 2.6092 no 2_576 H29B C29 3.4030 no 2_575 H29B C31 2.9396 no 2_676 H29B H29A 3.3903 no 2_575 H29B H29B 3.2427 no 2_575 H29B H29C 3.0179 no 2_575 H29B H31A 2.5280 no 2_676 H29B H31B 2.8146 no 2_676 H29B H31C 2.9919 no 2_676 H29C S1 3.3831 no 1_554 H29C O2 2.8535 no 1_554 H29C O4 3.1054 no 1_554 H29C C29 3.5685 no 2_575 H29C C31 3.4839 no 1_454 H29C H29A 3.5563 no 2_575 H29C H29B 3.0179 no 2_575 H29C H29C 3.5808 no 2_575 H29C H31A 2.7871 no 1_454 H29C H31C 3.2993 no 1_454 H29C H32B 3.5254 no 1_454 H31A S1 3.3808 no 1_655 H31A O2 2.8713 no 1_655 H31A O4 3.2312 no 1_655 H31A C29 3.3245 no 1_656 H31A C29 3.4970 no 2_676 H31A H29A 2.9782 no 1_656 H31A H29B 2.5280 no 2_676 H31A H29C 2.7871 no 1_656 H31B C16 3.3816 no 2_676 H31B C18 3.5879 no 2_676 H31B C19 3.2164 no 2_676 H31B H19 3.3784 no 2_676 H31B H29B 2.8146 no 2_676 H31B H34C 3.5440 no 2_676 H31C O5 2.7681 no 1_556 H31C C29 3.3794 no 1_656 H31C H29A 2.6336 no 1_656 H31C H29B 2.9919 no 2_676 H31C H29C 3.2993 no 1_656 H32A O1 3.3705 no 2_667 H32A O4 2.9366 no 2_667 H32A H1 3.0581 no 2_667 H32A H32A 3.5415 no 2_767 H32A H32B 3.0114 no 2_767 H32A H33A 3.5274 no 2_767 H32A H33C 2.9883 no 2_767 H32B O4 3.0423 no 1_655 H32B C27 3.4710 no 1_656 H32B C32 3.5579 no 2_767 H32B C33 3.5549 no 2_767 H32B H27A 3.0436 no 1_656 H32B H27B 2.9992 no 1_656 H32B H29A 3.5726 no 1_656 H32B H29C 3.5254 no 1_656 H32B H32A 3.0114 no 2_767 H32B H32B 3.2737 no 2_767 H32B H33A 3.0117 no 2_767 H32B H33C 3.2677 no 2_767 H32C S2 3.5734 no 1_556 H32C O1 3.2911 no 2_667 H32C O5 2.5555 no 1_556 H32C N35 3.3551 no 1_556 H32C C27 3.5934 no 1_656 H32C H35 2.6873 no 1_556 H32C H27A 2.8067 no 1_656 H32C H27B 3.5560 no 1_656 H32C H29A 3.2497 no 1_656 H33A C23 3.5438 no . H33A H22 3.5492 no . H33A H23 3.2460 no . H33A H28 2.9214 no 2_766 H33A H32A 3.5274 no 2_767 H33A H32B 3.0117 no 2_767 H33B F36 2.5921 no 2_766 H33B C23 3.2636 no . H33B C28 3.4300 no 2_766 H33B C30 3.3497 no 2_766 H33B H23 2.8415 no . H33B H28 2.8898 no 2_766 H33C F36 3.0885 no 2_766 H33C O4 3.3154 no 1_655 H33C N1 3.2362 no 1_655 H33C C32 3.5427 no 2_767 H33C H1 2.7249 no 1_655 H33C H28 3.0850 no 2_766 H33C H32A 2.9883 no 2_767 H33C H32B 3.2677 no 2_767 H34A S2 3.3040 no 1_455 H34A F25 3.3549 no 1_455 H34A O2 3.5714 no 2_576 H34A O3 2.8465 no 1_455 H34A O5 3.3765 no 1_455 H34A N35 3.4078 no 1_455 H34A C9 3.5147 no 2_576 H34A H35 3.4122 no 1_455 H34A H9 2.8721 no 2_576 H34A H10 3.4006 no 2_576 H34A H18 3.4299 no 2_576 H34B F25 2.7631 no 1_455 H34B C18 3.4364 no 2_576 H34B H18 2.6942 no 2_576 H34B H19 3.1311 no 2_576 H34C O2 3.2860 no 2_576 H34C C9 3.3584 no 2_576 H34C H9 2.9283 no 2_576 H34C H18 3.3455 no 2_576 H34C H31B 3.5440 no 2_676 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 . 2.539(2) 0.880 1.907 127.3 no N35 H35 O1 2_666 2.564(2) 0.880 2.112 111.1 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 N1 C5 55.60(18) no . . . O2 S1 C37 C7 178.03(12) no . . . O2 S1 C37 C12 -1.70(17) no . . . O4 S1 N1 C5 -175.46(15) no . . . O4 S1 C37 C7 46.04(16) no . . . O4 S1 C37 C12 -133.70(14) no . . . N1 S1 C37 C7 -64.38(15) no . . . N1 S1 C37 C12 115.88(15) no . . . C37 S1 N1 C5 -61.00(17) no . . . O3 S2 N35 C6 56.41(19) no . . . O3 S2 C3 C11 164.20(13) no . . . O3 S2 C3 C18 -17.05(18) no . . . O5 S2 N35 C6 -174.53(16) no . . . O5 S2 C3 C11 32.53(17) no . . . O5 S2 C3 C18 -148.73(14) no . . . N35 S2 C3 C11 -79.13(16) no . . . N35 S2 C3 C18 99.61(15) no . . . C3 S2 N35 C6 -59.75(19) no . . . S1 N1 C5 C4 159.41(15) no . . . S1 N1 C5 C9 -20.2(3) no . . . S2 N35 C6 C2 140.03(17) no . . . S2 N35 C6 C10 -42.3(3) no . . . C4 C2 C6 N35 179.02(19) no . . . C4 C2 C6 C10 1.3(3) no . . . C6 C2 C4 C5 1.4(3) no . . . C6 C2 C4 C8 -179.87(19) no . . . C4 C2 C8 O1 -178.6(2) no . 2_666 2_666 C4 C2 C8 C4 1.3(3) no . 2_666 2_666 C8 C2 C4 C5 -180.00(19) no 2_666 . . C8 C2 C4 C8 -1.2(3) no 2_666 . . C6 C2 C8 O1 -0.0(3) no . 2_666 2_666 C6 C2 C8 C4 179.9(2) no . 2_666 2_666 C8 C2 C6 N35 0.4(3) no 2_666 . . C8 C2 C6 C10 -177.29(19) no 2_666 . . S2 C3 C11 C15 178.43(13) no . . . S2 C3 C18 C19 -178.49(14) no . . . C11 C3 C18 C19 0.2(3) no . . . C18 C3 C11 C15 -0.3(3) no . . . C2 C4 C5 N1 177.7(2) no . . . C2 C4 C5 C9 -2.7(3) no . . . C2 C4 C8 O1 -178.6(2) no . . . C2 C4 C8 C2 1.3(3) no . . 2_666 C5 C4 C8 O1 0.1(3) no . . . C5 C4 C8 C2 -179.99(19) no . . 2_666 C8 C4 C5 N1 -1.1(3) no . . . C8 C4 C5 C9 178.53(19) no . . . N1 C5 C9 C10 -179.0(2) no . . . C4 C5 C9 C10 1.4(4) no . . . N35 C6 C10 C9 179.5(2) no . . . C2 C6 C10 C9 -2.7(4) no . . . C21 C7 C37 S1 -179.76(17) no . . . C21 C7 C37 C12 -0.0(3) no . . . C37 C7 C21 C13 -1.2(3) no . . . C5 C9 C10 C6 1.4(4) no . . . C3 C11 C15 C16 -0.1(3) no . . . C14 C12 C37 S1 -179.45(16) no . . . C14 C12 C37 C7 0.8(3) no . . . C37 C12 C14 C13 -0.5(3) no . . . C14 C13 C17 C31 1.9(3) no . . . C14 C13 C17 C32 122.9(2) no . . . C14 C13 C17 C33 -118.3(2) no . . . C17 C13 C14 C12 177.41(19) no . . . C14 C13 C21 C7 1.5(3) no . . . C21 C13 C14 C12 -0.6(3) no . . . C17 C13 C21 C7 -176.66(19) no . . . C21 C13 C17 C31 179.94(19) no . . . C21 C13 C17 C32 -59.1(3) no . . . C21 C13 C17 C33 59.8(3) no . . . C11 C15 C16 C19 0.7(3) no . . . C11 C15 C16 C20 -179.22(19) no . . . C15 C16 C19 C18 -0.7(3) no . . . C15 C16 C20 C27 58.0(3) no . . . C15 C16 C20 C29 -61.0(3) no . . . C15 C16 C20 C34 178.77(19) no . . . C19 C16 C20 C27 -121.8(2) no . . . C19 C16 C20 C29 119.2(2) no . . . C19 C16 C20 C34 -1.1(3) no . . . C20 C16 C19 C18 179.1(2) no . . . C3 C18 C19 C16 0.3(3) no . . . C23 C22 C26 C30 0.3(4) no . . . C26 C22 C23 C24 -0.2(4) no . . . C22 C23 C24 F25 -179.5(3) no . . . C22 C23 C24 C28 -0.0(4) no . . . F25 C24 C28 C30 179.7(4) no . . . C23 C24 C28 C30 0.2(4) no . . . C22 C26 C30 F36 -179.4(2) no . . . C22 C26 C30 C28 -0.0(4) no . . . C24 C28 C30 F36 179.0(3) no . . . C24 C28 C30 C26 -0.2(5) no . . .