#------------------------------------------------------------------------------ #$Date: 2021-09-14 03:33:58 +0300 (Tue, 14 Sep 2021) $ #$Revision: 269124 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/82/7158298.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_7158298 loop_ _publ_author_name 'McNaughton, Daniel A.' 'Macreadie, Lauren K.' 'Gale, Philip A.' _publ_section_title ; Acridinone-based anion transporters ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D1OB01545A _journal_year 2021 _chemical_formula_moiety '2(C2 H6 O S), C27 H19 N7 O7' _chemical_formula_sum 'C31 H31 N7 O9 S2' _chemical_formula_weight 709.75 _chemical_name_common 1,9-bis-(4-nitrophenyl)urea-9(10H)-acridinone _chemical_name_systematic 1,9-bis-(4-nitrophenyl)urea-9(10H)-acridinone _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2021-07-26 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-08-03 deposited with the CCDC. 2021-09-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.29(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.069(2) _cell_length_b 19.863(4) _cell_length_c 14.418(3) _cell_measurement_reflns_used 56202 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 32.180 _cell_measurement_theta_min 1.747 _cell_volume 3164.8(11) _computing_cell_refinement 'XDS (Kabsch, 1993)' _computing_data_collection 'BluIce (McPhillips, 2002)' _computing_data_reduction 'XDS (Kabsch, 1993)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.832 _diffrn_measurement_device_type 'ADSC Quantum 350r' _diffrn_measurement_method 'Phi scan' _diffrn_radiation_monochromator synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0338 _diffrn_reflns_av_unetI/netI 0.0208 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.832 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 56202 _diffrn_reflns_point_group_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.832 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.180 _diffrn_reflns_theta_min 1.747 _diffrn_source 'Australian Synchrotron MX2' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.236 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.490 _exptl_crystal_description plate _exptl_crystal_F_000 1480 _exptl_crystal_size_max 0.003 _exptl_crystal_size_mid 0.002 _exptl_crystal_size_min 0.002 _refine_diff_density_max 1.239 _refine_diff_density_min -0.697 _refine_diff_density_rms 0.089 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 484 _refine_ls_number_reflns 9277 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.1187 _refine_ls_R_factor_gt 0.1079 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1710P)^2^+3.9225P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3095 _refine_ls_wR_factor_ref 0.3192 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7428 _reflns_number_total 9277 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ob01545a2.cif _cod_data_source_block DM303 _cod_database_code 7158298 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C30-S2 \\sim S2-C31 with sigma of 0.02 C31A-S2A \\sim S2A-C30A with sigma of 0.02 3. Others Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1) Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1) Fixed Sof: S2(0.5) S2A(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C30A(0.5) H30D(0.5) H30E(0.5) H30F(0.5) 4.a Aromatic/amide H refined with riding coordinates: N2(H2), N4(H4), N5(H5), C3(H3A), C5(H5A), C27(H27), C23(H23), C6(H6A), C2(H2A), C24(H24), C26(H26), C18(H18), C9(H9), C17(H17), C16(H16), C11(H11), C10(H10) 4.b Idealised Me refined as rotating group: C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31A(H31A,H31B, H31C), C31(H31D,H31E,H31F), C30A(H30D,H30E,H30F) ; _shelx_res_file ; dan4.res created by SHELXL-2014/7 TITL dan4_a.res in P2(1)/n REM Old TITL Dan4 in P2/n REM SHELXT solution in P2(1)/n REM R1 0.260, Rweak 0.010, Alpha 0.041, Orientation as input REM Formula found by SHELXT: C33 N10 O6 S CELL 0.71073 11.069 19.863 14.418 90 93.295 90 ZERR 4 0.0022 0.004 0.0029 0 0.03 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O S UNIT 124 124 28 36 8 SADI C30 S2 S2 C31 SADI C31A S2A S2A C30A L.S. 20 0 0 PLAN 40 FREE H6 H30a BOND $H list 4 fmap 2 53 acta REM REM REM WGHT 0.171000 3.922500 FVAR 0.37627 0.40360 S1 5 0.671419 0.186382 0.389071 11.00000 0.04011 0.03885 = 0.09555 0.00094 0.02627 0.00583 O3 4 0.483555 0.280099 0.571106 11.00000 0.04235 0.03704 = 0.09722 0.00174 0.02738 0.00080 O5 4 0.956427 0.244695 0.584935 11.00000 0.03007 0.04403 = 0.10984 -0.00962 0.01934 -0.00184 O4 4 0.515865 -0.042000 0.592805 11.00000 0.04653 0.03102 = 0.13395 -0.00443 0.02651 -0.00418 O8 4 0.716959 0.177573 0.292778 11.00000 0.06334 0.04528 = 0.11555 -0.01501 0.04570 -0.01024 O1 4 0.576005 0.651162 0.650041 11.00000 0.06375 0.03994 = 0.11386 0.00540 0.02294 0.00168 O6 4 1.196874 0.567366 0.562936 11.00000 0.03414 0.05221 = 0.12679 -0.00405 0.01627 -0.00356 N2 3 0.383674 0.354999 0.661301 11.00000 0.03331 0.03645 = 0.09085 0.00248 0.02254 0.00507 AFIX 43 H2 2 0.321618 0.358134 0.694296 11.00000 -1.20000 AFIX 0 N4 3 0.558984 0.158807 0.643414 11.00000 0.03030 0.03161 = 0.10366 -0.00258 0.02036 -0.00311 AFIX 43 H4 2 0.568376 0.201023 0.654946 11.00000 -1.20000 AFIX 0 N3 3 0.349808 0.243055 0.674556 11.00000 0.03535 0.03654 = 0.09473 0.00037 0.02360 -0.00221 O2 4 0.709343 0.603094 0.568672 11.00000 0.04955 0.04641 = 0.15433 0.00919 0.03808 -0.00528 O7 4 1.063071 0.619606 0.640574 11.00000 0.05586 0.04212 = 0.12109 -0.01274 0.01920 -0.00312 N5 3 0.783827 0.218795 0.658925 11.00000 0.03288 0.03625 = 0.10318 -0.00473 0.01757 -0.00023 AFIX 43 H5 2 0.727726 0.235824 0.690487 11.00000 -1.20000 AFIX 0 N6 3 0.854391 0.326561 0.661918 11.00000 0.03140 0.04406 = 0.09503 -0.00659 0.01652 0.00075 N7 3 1.105587 0.567651 0.607804 11.00000 0.03738 0.04350 = 0.10464 -0.00653 0.01040 -0.00239 N1 3 0.618346 0.601327 0.613635 11.00000 0.04350 0.03832 = 0.11359 0.00857 0.01600 0.00073 C3 1 0.397358 0.473002 0.683304 11.00000 0.03379 0.04361 = 0.08590 0.00095 0.01736 0.00577 AFIX 43 H3A 2 0.327634 0.470380 0.716167 11.00000 -1.20000 AFIX 0 C4 1 0.444907 0.414350 0.644908 11.00000 0.03053 0.03686 = 0.09036 0.00574 0.01435 0.00477 C5 1 0.549771 0.418849 0.594994 11.00000 0.03534 0.03832 = 0.09737 0.00628 0.02166 0.00625 AFIX 43 H5A 2 0.581416 0.380372 0.568776 11.00000 -1.20000 AFIX 0 C27 1 0.878372 0.444290 0.681576 11.00000 0.03369 0.04372 = 0.10355 -0.00763 0.01658 -0.00028 AFIX 43 H27 2 0.807774 0.443873 0.713566 11.00000 -1.20000 AFIX 0 C12 1 0.425533 0.063463 0.620681 11.00000 0.03697 0.03451 = 0.10383 -0.00104 0.02136 -0.00244 C13 1 0.443422 0.132497 0.636592 11.00000 0.03125 0.03786 = 0.09111 0.00018 0.01913 -0.00487 C22 1 0.922889 0.383668 0.647099 11.00000 0.03135 0.03911 = 0.09379 -0.00737 0.00695 -0.00027 C8 1 0.341673 0.174422 0.649029 11.00000 0.03669 0.03405 = 0.09119 0.00176 0.02256 -0.00206 C19 1 0.776595 0.149529 0.639419 11.00000 0.03605 0.03576 = 0.09614 -0.00020 0.01380 0.00052 C7 1 0.411590 0.291599 0.630411 11.00000 0.03281 0.03300 = 0.09406 0.00231 0.01689 0.00159 C21 1 0.873141 0.261889 0.631838 11.00000 0.03014 0.03672 = 0.09986 -0.00581 0.00934 -0.00018 C23 1 1.030399 0.384302 0.600142 11.00000 0.03174 0.03899 = 0.11047 -0.00880 0.01333 -0.00008 AFIX 43 H23 2 1.061358 0.344456 0.577338 11.00000 -1.20000 AFIX 0 C6 1 0.606146 0.480181 0.584658 11.00000 0.03513 0.04128 = 0.10238 0.00763 0.02107 0.00354 AFIX 43 H6A 2 0.675776 0.483218 0.551746 11.00000 -1.20000 AFIX 0 C2 1 0.453234 0.534636 0.672713 11.00000 0.03783 0.04006 = 0.09576 0.00153 0.01609 0.00728 AFIX 43 H2A 2 0.421493 0.573527 0.697735 11.00000 -1.20000 AFIX 0 C24 1 1.090433 0.444906 0.587893 11.00000 0.03015 0.04351 = 0.11038 -0.00594 0.01274 0.00031 AFIX 43 H24 2 1.161829 0.445746 0.556914 11.00000 -1.20000 AFIX 0 C1 1 0.557884 0.537162 0.623840 11.00000 0.03827 0.03636 = 0.09617 0.00431 0.01549 -0.00010 C26 1 0.937212 0.504420 0.668960 11.00000 0.03825 0.04569 = 0.10157 -0.00978 0.01142 0.00220 AFIX 43 H26 2 0.906595 0.544485 0.691343 11.00000 -1.20000 AFIX 0 C18 1 0.876726 0.109644 0.628793 11.00000 0.03180 0.04014 = 0.12011 -0.00535 0.01179 0.00080 AFIX 43 H18 2 0.953603 0.128644 0.634075 11.00000 -1.20000 AFIX 0 C25 1 1.043627 0.503818 0.621901 11.00000 0.03399 0.04212 = 0.09864 -0.00643 0.00835 -0.00230 C20 1 0.659900 0.119525 0.632321 11.00000 0.03342 0.03298 = 0.09419 0.00140 0.01685 0.00041 C9 1 0.227861 0.145724 0.645827 11.00000 0.03761 0.04156 = 0.10499 -0.00185 0.02738 -0.00242 AFIX 43 H9 2 0.161096 0.172890 0.654771 11.00000 -1.20000 AFIX 0 C15 1 0.648512 0.050816 0.615167 11.00000 0.03369 0.03709 = 0.10036 0.00068 0.01816 -0.00082 C14 1 0.528694 0.018974 0.607554 11.00000 0.03921 0.03163 = 0.10918 -0.00008 0.02123 -0.00307 C29 1 0.704113 0.271766 0.419041 11.00000 0.03931 0.04987 = 0.10224 -0.01332 0.01526 -0.00034 AFIX 137 H29A 2 0.790093 0.277608 0.427923 11.00000 -1.50000 H29B 2 0.666558 0.282929 0.475421 11.00000 -1.50000 H29C 2 0.673301 0.300753 0.369923 11.00000 -1.50000 AFIX 0 C17 1 0.863655 0.040306 0.609991 11.00000 0.03811 0.03974 = 0.12509 -0.00265 0.01782 0.00676 AFIX 43 H17 2 0.931816 0.014074 0.601800 11.00000 -1.20000 AFIX 0 C16 1 0.752347 0.011608 0.603770 11.00000 0.04146 0.03309 = 0.11366 -0.00295 0.01755 0.00397 AFIX 43 H16 2 0.744649 -0.034259 0.591901 11.00000 -1.20000 AFIX 0 C11 1 0.308667 0.036006 0.617744 11.00000 0.04590 0.03556 = 0.12114 -0.00656 0.02916 -0.00800 AFIX 43 H11 2 0.297534 -0.009898 0.607843 11.00000 -1.20000 AFIX 0 C28 1 0.512045 0.193754 0.374508 11.00000 0.03958 0.04355 = 0.11269 -0.01405 0.01408 0.00045 AFIX 137 H28A 2 0.491439 0.224128 0.324275 11.00000 -1.50000 H28B 2 0.480852 0.210797 0.430668 11.00000 -1.50000 H28C 2 0.477433 0.150332 0.360685 11.00000 -1.50000 AFIX 0 C10 1 0.210325 0.077010 0.629521 11.00000 0.03689 0.04959 = 0.12509 -0.01072 0.03229 -0.01261 AFIX 43 H10 2 0.132634 0.059016 0.626626 11.00000 -1.20000 AFIX 0 PART 2 S2 5 0.654531 0.324061 0.874758 10.50000 0.03512 0.02865 = 0.07891 -0.00067 0.01943 -0.00201 PART 0 PART 1 S2A 5 0.574846 0.278745 0.855976 10.50000 0.03984 0.04080 = 0.10403 -0.00343 0.01907 -0.00527 PART 0 O9 4 0.508422 0.348581 0.895031 11.00000 0.07918 0.17059 = 0.17141 0.01718 0.04245 0.05796 PART 2 C30 1 0.632140 0.296718 0.769896 10.50000 0.02327 0.02677 = 0.05991 0.00967 0.02205 -0.00610 AFIX 137 H30A 2 0.689842 0.316901 0.731160 10.50000 -1.50000 H30B 2 0.551722 0.308295 0.746855 10.50000 -1.50000 H30C 2 0.641522 0.248676 0.769232 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C31A 1 0.699430 0.270717 0.939635 21.00000 0.03816 0.05610 = 0.08800 -0.00883 0.00655 0.01451 AFIX 137 H31A 2 0.754504 0.307490 0.932845 21.00000 -1.50000 H31B 2 0.740553 0.228965 0.929985 21.00000 -1.50000 H31C 2 0.670187 0.271381 1.001035 21.00000 -1.50000 AFIX 0 PART 0 H6 2 0.800806 0.329508 0.695224 11.00000 0.07455 H3 2 0.291337 0.262206 0.724105 11.00000 0.06611 PART 2 C31 1 0.668313 0.245696 0.925083 -21.00000 0.05602 0.04916 = 0.09502 0.00591 0.01863 0.00338 AFIX 137 H31D 2 0.659183 0.249458 0.990692 -21.00000 -1.50000 H31E 2 0.746646 0.227457 0.914491 -21.00000 -1.50000 H31F 2 0.606800 0.216445 0.898148 -21.00000 -1.50000 AFIX 0 PART 0 PART 1 C30A 1 0.658662 0.312543 0.766437 10.50000 0.02671 0.02203 = 0.05881 0.01062 0.03093 -0.00313 AFIX 137 H30D 2 0.643949 0.360077 0.761580 10.50000 -1.50000 H30E 2 0.634266 0.291179 0.708638 10.50000 -1.50000 H30F 2 0.743354 0.304753 0.780398 10.50000 -1.50000 AFIX 0 HKLF 4 REM dan4_a.res in P2(1)/n REM R1 = 0.1079 for 7428 Fo > 4sig(Fo) and 0.1187 for all 9277 data REM 484 parameters refined using 2 restraints END WGHT 0.1710 3.9225 REM Highest difference peak 1.239, deepest hole -0.697, 1-sigma level 0.089 Q1 1 0.6545 0.3156 0.8021 11.00000 0.05 1.24 Q2 1 0.9867 0.2826 0.5735 11.00000 0.05 0.76 Q3 1 0.0563 0.1621 0.6473 11.00000 0.05 0.69 Q4 1 0.2831 0.2245 0.6627 11.00000 0.05 0.64 Q5 1 1.0220 -0.0373 0.5919 11.00000 0.05 0.63 Q6 1 0.8435 0.2427 0.6739 11.00000 0.05 0.62 Q7 1 0.2807 0.1577 0.6434 11.00000 0.05 0.62 Q8 1 1.0497 0.4195 0.5970 11.00000 0.05 0.61 Q9 1 1.0849 0.6591 0.6389 11.00000 0.05 0.61 Q10 1 0.4570 0.2441 0.5864 11.00000 0.05 0.60 Q11 1 0.8857 0.3602 0.6604 11.00000 0.05 0.56 Q12 1 0.7177 0.1426 0.6408 11.00000 0.05 0.55 Q13 1 0.6579 0.1830 0.2756 11.00000 0.05 0.54 Q14 1 1.0606 0.5380 0.6189 11.00000 0.05 0.53 Q15 1 0.8950 0.4772 0.6809 11.00000 0.05 0.53 Q16 1 1.0264 0.0234 0.6063 11.00000 0.05 0.53 Q17 1 1.2150 0.6030 0.5618 11.00000 0.05 0.52 Q18 1 0.8364 0.1772 0.6468 11.00000 0.05 0.52 Q19 1 0.6341 0.1763 0.3804 11.00000 0.05 0.51 Q20 1 0.3659 0.0463 0.6155 11.00000 0.05 0.50 Q21 1 0.9387 0.4186 0.6464 11.00000 0.05 0.50 Q22 1 0.9244 0.0663 0.6191 11.00000 0.05 0.50 Q23 1 0.3724 0.2631 0.6368 11.00000 0.05 0.49 Q24 1 0.1548 0.1236 0.6362 11.00000 0.05 0.48 Q25 1 0.9027 0.2980 0.6353 11.00000 0.05 0.47 Q26 1 1.1015 0.4811 0.5842 11.00000 0.05 0.45 Q27 1 0.7021 0.0779 0.6214 11.00000 0.05 0.44 Q28 1 0.6940 0.5687 0.5633 11.00000 0.05 0.43 Q29 1 0.8091 0.0388 0.6103 11.00000 0.05 0.43 Q30 1 0.4224 0.3846 0.6487 11.00000 0.05 0.43 Q31 1 0.3821 0.1223 0.6341 11.00000 0.05 0.41 Q32 1 0.2426 0.0182 0.6068 11.00000 0.05 0.41 Q33 1 0.5785 0.2159 0.3545 11.00000 0.05 0.40 Q34 1 1.1195 0.6023 0.6141 11.00000 0.05 0.39 Q35 1 0.4810 0.3399 0.9770 11.00000 0.05 0.39 Q36 1 0.4395 0.3787 0.8602 11.00000 0.05 0.38 Q37 1 0.4370 0.5026 0.6749 11.00000 0.05 0.38 Q38 1 0.5867 0.4476 0.5936 11.00000 0.05 0.38 Q39 1 0.6919 0.1841 0.4487 11.00000 0.05 0.37 Q40 1 0.5551 0.6236 0.6428 11.00000 0.05 0.35 ; _shelx_res_checksum 16449 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.67142(7) 0.18638(4) 0.38907(8) 0.0573(3) Uani 1 1 d . . . . . O3 O 0.4836(2) 0.28010(12) 0.5711(2) 0.0580(6) Uani 1 1 d . . . . . O5 O 0.9564(2) 0.24469(13) 0.5849(2) 0.0607(7) Uani 1 1 d . . . . . O4 O 0.5159(2) -0.04200(12) 0.5928(2) 0.0697(8) Uani 1 1 d . . . . . O8 O 0.7170(3) 0.17757(14) 0.2928(2) 0.0732(9) Uani 1 1 d . . . . . O1 O 0.5760(3) 0.65116(14) 0.6500(2) 0.0718(8) Uani 1 1 d . . . . . O6 O 1.1969(2) 0.56737(14) 0.5629(3) 0.0706(8) Uani 1 1 d . . . . . N2 N 0.3837(2) 0.35500(13) 0.6613(2) 0.0528(7) Uani 1 1 d . . . . . H2 H 0.3216 0.3581 0.6943 0.063 Uiso 1 1 calc R . . . . N4 N 0.5590(2) 0.15881(14) 0.6434(2) 0.0546(7) Uani 1 1 d . . . . . H4 H 0.5684 0.2010 0.6549 0.065 Uiso 1 1 calc R . . . . N3 N 0.3498(2) 0.24306(14) 0.6746(2) 0.0548(7) Uani 1 1 d . . . . . O2 O 0.7093(3) 0.60309(15) 0.5687(3) 0.0822(10) Uani 1 1 d . . . . . O7 O 1.0631(3) 0.61961(14) 0.6406(3) 0.0725(8) Uani 1 1 d . . . . . N5 N 0.7838(2) 0.21880(14) 0.6589(3) 0.0569(8) Uani 1 1 d . . . . . H5 H 0.7277 0.2358 0.6905 0.068 Uiso 1 1 calc R . . . . N6 N 0.8544(2) 0.32656(15) 0.6619(3) 0.0563(8) Uani 1 1 d . . . . . N7 N 1.1056(3) 0.56765(16) 0.6078(3) 0.0616(8) Uani 1 1 d . . . . . N1 N 0.6183(3) 0.60133(16) 0.6136(3) 0.0647(9) Uani 1 1 d . . . . . C3 C 0.3974(3) 0.47300(17) 0.6833(3) 0.0539(8) Uani 1 1 d . . . . . H3A H 0.3276 0.4704 0.7162 0.065 Uiso 1 1 calc R . . . . C4 C 0.4449(3) 0.41435(16) 0.6449(3) 0.0522(8) Uani 1 1 d . . . . . C5 C 0.5498(3) 0.41885(17) 0.5950(3) 0.0563(9) Uani 1 1 d . . . . . H5A H 0.5814 0.3804 0.5688 0.068 Uiso 1 1 calc R . . . . C27 C 0.8784(3) 0.44429(18) 0.6816(3) 0.0598(9) Uani 1 1 d . . . . . H27 H 0.8078 0.4439 0.7136 0.072 Uiso 1 1 calc R . . . . C12 C 0.4255(3) 0.06346(17) 0.6207(3) 0.0578(9) Uani 1 1 d . . . . . C13 C 0.4434(3) 0.13250(17) 0.6366(3) 0.0528(8) Uani 1 1 d . . . . . C22 C 0.9229(3) 0.38367(17) 0.6471(3) 0.0546(8) Uani 1 1 d . . . . . C8 C 0.3417(3) 0.17442(16) 0.6490(3) 0.0532(8) Uani 1 1 d . . . . . C19 C 0.7766(3) 0.14953(17) 0.6394(3) 0.0556(8) Uani 1 1 d . . . . . C7 C 0.4116(3) 0.29160(16) 0.6304(3) 0.0528(8) Uani 1 1 d . . . . . C21 C 0.8731(3) 0.26189(17) 0.6318(3) 0.0554(9) Uani 1 1 d . . . . . C23 C 1.0304(3) 0.38430(18) 0.6001(3) 0.0600(9) Uani 1 1 d . . . . . H23 H 1.0614 0.3445 0.5773 0.072 Uiso 1 1 calc R . . . . C6 C 0.6061(3) 0.48018(18) 0.5847(3) 0.0589(9) Uani 1 1 d . . . . . H6A H 0.6758 0.4832 0.5517 0.071 Uiso 1 1 calc R . . . . C2 C 0.4532(3) 0.53464(18) 0.6727(3) 0.0574(9) Uani 1 1 d . . . . . H2A H 0.4215 0.5735 0.6977 0.069 Uiso 1 1 calc R . . . . C24 C 1.0904(3) 0.44491(18) 0.5879(3) 0.0610(10) Uani 1 1 d . . . . . H24 H 1.1618 0.4457 0.5569 0.073 Uiso 1 1 calc R . . . . C1 C 0.5579(3) 0.53716(17) 0.6238(3) 0.0565(9) Uani 1 1 d . . . . . C26 C 0.9372(3) 0.50442(19) 0.6690(3) 0.0616(9) Uani 1 1 d . . . . . H26 H 0.9066 0.5445 0.6913 0.074 Uiso 1 1 calc R . . . . C18 C 0.8767(3) 0.10964(18) 0.6288(3) 0.0637(10) Uani 1 1 d . . . . . H18 H 0.9536 0.1286 0.6341 0.076 Uiso 1 1 calc R . . . . C25 C 1.0436(3) 0.50382(18) 0.6219(3) 0.0581(9) Uani 1 1 d . . . . . C20 C 0.6599(3) 0.11953(16) 0.6323(3) 0.0530(8) Uani 1 1 d . . . . . C9 C 0.2279(3) 0.14572(18) 0.6458(3) 0.0605(10) Uani 1 1 d . . . . . H9 H 0.1611 0.1729 0.6548 0.073 Uiso 1 1 calc R . . . . C15 C 0.6485(3) 0.05082(17) 0.6152(3) 0.0565(9) Uani 1 1 d . . . . . C14 C 0.5287(3) 0.01897(17) 0.6076(3) 0.0594(9) Uani 1 1 d . . . . . C29 C 0.7041(3) 0.2718(2) 0.4190(3) 0.0634(10) Uani 1 1 d . . . . . H29A H 0.7901 0.2776 0.4279 0.095 Uiso 1 1 calc GR . . . . H29B H 0.6666 0.2829 0.4754 0.095 Uiso 1 1 calc GR . . . . H29C H 0.6733 0.3008 0.3699 0.095 Uiso 1 1 calc GR . . . . C17 C 0.8637(3) 0.04031(19) 0.6100(4) 0.0671(11) Uani 1 1 d . . . . . H17 H 0.9318 0.0141 0.6018 0.081 Uiso 1 1 calc R . . . . C16 C 0.7523(3) 0.01161(18) 0.6038(3) 0.0622(10) Uani 1 1 d . . . . . H16 H 0.7446 -0.0343 0.5919 0.075 Uiso 1 1 calc R . . . . C11 C 0.3087(3) 0.03601(19) 0.6177(4) 0.0666(11) Uani 1 1 d . . . . . H11 H 0.2975 -0.0099 0.6078 0.080 Uiso 1 1 calc R . . . . C28 C 0.5120(3) 0.19375(19) 0.3745(4) 0.0649(10) Uani 1 1 d . . . . . H28A H 0.4914 0.2241 0.3243 0.097 Uiso 1 1 calc GR . . . . H28B H 0.4809 0.2108 0.4307 0.097 Uiso 1 1 calc GR . . . . H28C H 0.4774 0.1503 0.3607 0.097 Uiso 1 1 calc GR . . . . C10 C 0.2103(3) 0.0770(2) 0.6295(4) 0.0695(12) Uani 1 1 d . . . . . H10 H 0.1326 0.0590 0.6266 0.083 Uiso 1 1 calc R . . . . S2 S 0.65453(13) 0.32406(7) 0.87476(13) 0.0469(4) Uani 0.5 1 d D . P A 2 S2A S 0.57485(16) 0.27874(9) 0.85598(17) 0.0610(5) Uani 0.5 1 d D . P A 1 O9 O 0.5084(4) 0.3486(3) 0.8950(4) 0.139(2) Uani 1 1 d . . . . . C30 C 0.6321(7) 0.2967(4) 0.7699(6) 0.0359(16) Uani 0.5 1 d D . P A 2 H30A H 0.6898 0.3169 0.7312 0.054 Uiso 0.5 1 calc GR . P A 2 H30B H 0.5517 0.3083 0.7469 0.054 Uiso 0.5 1 calc GR . P A 2 H30C H 0.6415 0.2487 0.7692 0.054 Uiso 0.5 1 calc GR . P A 2 C31A C 0.6994(15) 0.2707(14) 0.9396(10) 0.061(4) Uani 0.40(4) 1 d D . P A 1 H31A H 0.7545 0.3075 0.9328 0.091 Uiso 0.40(4) 1 calc GR . P A 1 H31B H 0.7406 0.2290 0.9300 0.091 Uiso 0.40(4) 1 calc GR . P A 1 H31C H 0.6702 0.2714 1.0010 0.091 Uiso 0.40(4) 1 calc GR . P A 1 H6 H 0.801(5) 0.330(3) 0.695(3) 0.075(15) Uiso 1 1 d . . . . . H3 H 0.291(4) 0.262(2) 0.724(3) 0.066(12) Uiso 1 1 d . . . . . C31 C 0.6683(14) 0.2457(7) 0.9251(12) 0.066(3) Uani 0.60(4) 1 d D . P A 2 H31D H 0.6592 0.2495 0.9907 0.099 Uiso 0.60(4) 1 calc GR . P A 2 H31E H 0.7466 0.2275 0.9145 0.099 Uiso 0.60(4) 1 calc GR . P A 2 H31F H 0.6068 0.2164 0.8981 0.099 Uiso 0.60(4) 1 calc GR . P A 2 C30A C 0.6587(7) 0.3125(4) 0.7664(6) 0.0348(16) Uani 0.5 1 d D . P A 1 H30D H 0.6439 0.3601 0.7616 0.052 Uiso 0.5 1 calc GR . P A 1 H30E H 0.6343 0.2912 0.7086 0.052 Uiso 0.5 1 calc GR . P A 1 H30F H 0.7434 0.3048 0.7804 0.052 Uiso 0.5 1 calc GR . P A 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0401(4) 0.0388(4) 0.0956(7) 0.0009(4) 0.0263(4) 0.0058(3) O3 0.0424(11) 0.0370(12) 0.0972(19) 0.0017(11) 0.0274(12) 0.0008(9) O5 0.0301(10) 0.0440(13) 0.110(2) -0.0096(12) 0.0193(11) -0.0018(8) O4 0.0465(13) 0.0310(12) 0.134(3) -0.0044(13) 0.0265(14) -0.0042(9) O8 0.0633(16) 0.0453(15) 0.116(2) -0.0150(14) 0.0457(16) -0.0102(11) O1 0.0638(17) 0.0399(15) 0.114(2) 0.0054(14) 0.0229(16) 0.0017(11) O6 0.0341(11) 0.0522(15) 0.127(3) -0.0040(15) 0.0163(13) -0.0036(10) N2 0.0333(11) 0.0364(14) 0.091(2) 0.0025(12) 0.0225(12) 0.0051(9) N4 0.0303(11) 0.0316(13) 0.104(2) -0.0026(12) 0.0204(12) -0.0031(9) N3 0.0354(12) 0.0365(14) 0.095(2) 0.0004(13) 0.0236(13) -0.0022(9) O2 0.0496(15) 0.0464(16) 0.154(3) 0.0092(17) 0.0381(17) -0.0053(11) O7 0.0559(15) 0.0421(15) 0.121(3) -0.0127(14) 0.0192(15) -0.0031(11) N5 0.0329(12) 0.0362(14) 0.103(2) -0.0047(13) 0.0176(13) -0.0002(9) N6 0.0314(12) 0.0441(16) 0.095(2) -0.0066(14) 0.0165(13) 0.0007(10) N7 0.0374(13) 0.0435(16) 0.105(3) -0.0065(15) 0.0104(14) -0.0024(11) N1 0.0435(14) 0.0383(16) 0.114(3) 0.0086(15) 0.0160(15) 0.0007(11) C3 0.0338(13) 0.0436(17) 0.086(2) 0.0009(15) 0.0174(14) 0.0058(11) C4 0.0305(12) 0.0369(16) 0.090(2) 0.0057(14) 0.0143(13) 0.0048(10) C5 0.0353(14) 0.0383(16) 0.097(3) 0.0063(15) 0.0217(15) 0.0063(11) C27 0.0337(14) 0.0437(18) 0.104(3) -0.0076(17) 0.0166(15) -0.0003(12) C12 0.0370(14) 0.0345(16) 0.104(3) -0.0010(15) 0.0214(15) -0.0024(11) C13 0.0312(12) 0.0379(16) 0.091(2) 0.0002(14) 0.0191(14) -0.0049(11) C22 0.0313(13) 0.0391(16) 0.094(3) -0.0074(15) 0.0070(14) -0.0003(11) C8 0.0367(14) 0.0340(15) 0.091(2) 0.0018(14) 0.0226(14) -0.0021(10) C19 0.0360(14) 0.0358(16) 0.096(3) -0.0002(15) 0.0138(15) 0.0005(11) C7 0.0328(13) 0.0330(15) 0.094(3) 0.0023(14) 0.0169(14) 0.0016(10) C21 0.0301(13) 0.0367(16) 0.100(3) -0.0058(15) 0.0093(14) -0.0002(10) C23 0.0317(13) 0.0390(17) 0.110(3) -0.0088(17) 0.0133(15) -0.0001(11) C6 0.0351(14) 0.0413(17) 0.102(3) 0.0076(16) 0.0211(15) 0.0035(12) C2 0.0378(14) 0.0401(17) 0.096(3) 0.0015(16) 0.0161(15) 0.0073(12) C24 0.0302(13) 0.0435(18) 0.110(3) -0.0059(17) 0.0127(15) 0.0003(11) C1 0.0383(14) 0.0364(16) 0.096(3) 0.0043(15) 0.0155(15) -0.0001(11) C26 0.0382(15) 0.0457(19) 0.102(3) -0.0098(17) 0.0114(16) 0.0022(13) C18 0.0318(14) 0.0401(18) 0.120(3) -0.0053(18) 0.0118(16) 0.0008(11) C25 0.0340(14) 0.0421(18) 0.099(3) -0.0064(16) 0.0084(15) -0.0023(11) C20 0.0334(13) 0.0330(15) 0.094(3) 0.0014(14) 0.0169(14) 0.0004(10) C9 0.0376(15) 0.0416(18) 0.105(3) -0.0018(16) 0.0274(16) -0.0024(12) C15 0.0337(13) 0.0371(17) 0.100(3) 0.0007(15) 0.0182(15) -0.0008(11) C14 0.0392(15) 0.0316(16) 0.109(3) -0.0001(15) 0.0212(16) -0.0031(11) C29 0.0393(15) 0.050(2) 0.102(3) -0.0133(18) 0.0153(17) -0.0003(13) C17 0.0381(15) 0.0397(18) 0.125(4) -0.0027(18) 0.0178(18) 0.0068(12) C16 0.0415(16) 0.0331(16) 0.114(3) -0.0030(16) 0.0176(17) 0.0040(12) C11 0.0459(17) 0.0356(17) 0.121(3) -0.0066(18) 0.0292(19) -0.0080(13) C28 0.0396(16) 0.0436(19) 0.113(3) -0.0140(18) 0.0141(17) 0.0004(13) C10 0.0369(15) 0.050(2) 0.125(4) -0.011(2) 0.0323(19) -0.0126(13) S2 0.0351(6) 0.0287(7) 0.0789(11) -0.0007(6) 0.0194(6) -0.0020(5) S2A 0.0398(8) 0.0408(9) 0.1040(15) -0.0034(8) 0.0191(8) -0.0053(6) O9 0.079(3) 0.171(5) 0.171(5) 0.017(4) 0.042(3) 0.058(3) C30 0.023(3) 0.027(4) 0.060(4) 0.010(3) 0.022(3) -0.006(2) C31A 0.038(6) 0.056(10) 0.088(7) -0.009(6) 0.007(5) 0.015(5) C31 0.056(5) 0.049(5) 0.095(7) 0.006(4) 0.019(4) 0.003(4) C30A 0.027(3) 0.022(3) 0.059(3) 0.011(3) 0.031(3) -0.003(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O8 S1 C29 104.99(18) . . ? O8 S1 C28 106.4(2) . . ? C28 S1 C29 97.88(17) . . ? C4 N2 H2 116.5 . . ? C7 N2 H2 116.5 . . ? C7 N2 C4 127.0(3) . . ? C13 N4 H4 119.0 . . ? C20 N4 H4 119.0 . . ? C20 N4 C13 122.1(3) . . ? C8 N3 H3 119(3) . . ? C7 N3 C8 126.0(3) . . ? C7 N3 H3 114(2) . . ? C19 N5 H5 117.1 . . ? C21 N5 H5 117.1 . . ? C21 N5 C19 125.7(3) . . ? C22 N6 H6 118(4) . . ? C21 N6 C22 128.4(3) . . ? C21 N6 H6 113(4) . . ? O6 N7 O7 123.1(3) . . ? O6 N7 C25 118.4(3) . . ? O7 N7 C25 118.6(3) . . ? O1 N1 O2 123.2(3) . . ? O1 N1 C1 118.4(3) . . ? O2 N1 C1 118.4(3) . . ? C4 C3 H3A 119.7 . . ? C2 C3 H3A 119.7 . . ? C2 C3 C4 120.7(3) . . ? N2 C4 C3 116.1(3) . . ? N2 C4 C5 124.6(3) . . ? C5 C4 C3 119.3(3) . . ? C4 C5 H5A 119.9 . . ? C6 C5 C4 120.3(3) . . ? C6 C5 H5A 119.9 . . ? C22 C27 H27 119.4 . . ? C26 C27 H27 119.4 . . ? C26 C27 C22 121.3(3) . . ? C13 C12 C14 120.5(3) . . ? C11 C12 C13 120.4(3) . . ? C11 C12 C14 119.1(3) . . ? N4 C13 C12 120.2(3) . . ? N4 C13 C8 120.5(3) . . ? C12 C13 C8 119.2(3) . . ? N6 C22 C27 116.2(3) . . ? N6 C22 C23 124.6(3) . . ? C23 C22 C27 119.2(3) . . ? N3 C8 C13 124.0(3) . . ? C9 C8 N3 116.8(3) . . ? C9 C8 C13 118.8(3) . . ? N5 C19 C20 117.8(3) . . ? C18 C19 N5 123.2(3) . . ? C18 C19 C20 119.0(3) . . ? O3 C7 N2 124.3(3) . . ? O3 C7 N3 124.0(3) . . ? N3 C7 N2 111.6(3) . . ? O5 C21 N5 123.9(3) . . ? O5 C21 N6 124.6(3) . . ? N6 C21 N5 111.5(3) . . ? C22 C23 H23 120.2 . . ? C24 C23 C22 119.6(3) . . ? C24 C23 H23 120.2 . . ? C5 C6 H6A 120.3 . . ? C5 C6 C1 119.3(3) . . ? C1 C6 H6A 120.3 . . ? C3 C2 H2A 120.7 . . ? C3 C2 C1 118.6(3) . . ? C1 C2 H2A 120.7 . . ? C23 C24 H24 120.1 . . ? C25 C24 C23 119.8(3) . . ? C25 C24 H24 120.1 . . ? C6 C1 N1 119.0(3) . . ? C6 C1 C2 121.9(3) . . ? C2 C1 N1 119.0(3) . . ? C27 C26 H26 120.8 . . ? C27 C26 C25 118.5(3) . . ? C25 C26 H26 120.8 . . ? C19 C18 H18 119.7 . . ? C19 C18 C17 120.6(3) . . ? C17 C18 H18 119.7 . . ? C24 C25 N7 119.8(3) . . ? C24 C25 C26 121.7(3) . . ? C26 C25 N7 118.5(3) . . ? N4 C20 C19 119.6(3) . . ? N4 C20 C15 120.6(3) . . ? C15 C20 C19 119.8(3) . . ? C8 C9 H9 119.1 . . ? C8 C9 C10 121.8(3) . . ? C10 C9 H9 119.1 . . ? C20 C15 C14 120.5(3) . . ? C20 C15 C16 119.9(3) . . ? C16 C15 C14 119.6(3) . . ? O4 C14 C12 122.0(3) . . ? O4 C14 C15 122.0(3) . . ? C12 C14 C15 116.0(3) . . ? S1 C29 H29A 109.5 . . ? S1 C29 H29B 109.5 . . ? S1 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C18 C17 H17 119.8 . . ? C16 C17 C18 120.4(3) . . ? C16 C17 H17 119.8 . . ? C15 C16 H16 119.8 . . ? C17 C16 C15 120.4(3) . . ? C17 C16 H16 119.8 . . ? C12 C11 H11 120.0 . . ? C10 C11 C12 120.0(3) . . ? C10 C11 H11 120.0 . . ? S1 C28 H28A 109.5 . . ? S1 C28 H28B 109.5 . . ? S1 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C9 C10 H10 120.2 . . ? C11 C10 C9 119.7(3) . . ? C11 C10 H10 120.2 . . ? C30 S2 O9 99.1(4) . . ? C30 S2 C31 95.5(8) . . ? C31 S2 O9 104.2(5) . . ? O9 S2A C31A 100.5(7) . . ? O9 S2A C30A 100.9(4) . . ? C30A S2A C31A 96.3(8) . . ? S2 C30 H30A 109.5 . . ? S2 C30 H30B 109.5 . . ? S2 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? S2A C31A H31A 109.5 . . ? S2A C31A H31B 109.5 . . ? S2A C31A H31C 109.5 . . ? H31A C31A H31B 109.5 . . ? H31A C31A H31C 109.5 . . ? H31B C31A H31C 109.5 . . ? S2 C31 H31D 109.5 . . ? S2 C31 H31E 109.5 . . ? S2 C31 H31F 109.5 . . ? H31D C31 H31E 109.5 . . ? H31D C31 H31F 109.5 . . ? H31E C31 H31F 109.5 . . ? S2A C30A H30D 109.5 . . ? S2A C30A H30E 109.5 . . ? S2A C30A H30F 109.5 . . ? H30D C30A H30E 109.5 . . ? H30D C30A H30F 109.5 . . ? H30E C30A H30F 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 O8 1.514(3) . ? S1 C29 1.782(4) . ? S1 C28 1.771(4) . ? O3 C7 1.223(4) . ? O5 C21 1.223(4) . ? O4 C14 1.236(4) . ? O1 N1 1.226(4) . ? O6 N7 1.231(4) . ? N2 H2 0.8600 . ? N2 C4 1.387(4) . ? N2 C7 1.377(4) . ? N4 H4 0.8600 . ? N4 C13 1.380(4) . ? N4 C20 1.379(4) . ? N3 C8 1.414(4) . ? N3 C7 1.361(4) . ? N3 H3 1.06(4) . ? O2 N1 1.229(4) . ? O7 N7 1.239(4) . ? N5 H5 0.8600 . ? N5 C19 1.406(4) . ? N5 C21 1.381(4) . ? N6 C22 1.388(4) . ? N6 C21 1.375(4) . ? N6 H6 0.79(5) . ? N7 C25 1.461(5) . ? N1 C1 1.451(4) . ? C3 H3A 0.9300 . ? C3 C4 1.405(5) . ? C3 C2 1.384(5) . ? C4 C5 1.403(4) . ? C5 H5A 0.9300 . ? C5 C6 1.381(5) . ? C27 H27 0.9300 . ? C27 C22 1.403(5) . ? C27 C26 1.377(5) . ? C12 C13 1.402(5) . ? C12 C14 1.465(5) . ? C12 C11 1.402(5) . ? C13 C8 1.420(4) . ? C22 C23 1.403(5) . ? C8 C9 1.381(4) . ? C19 C18 1.378(4) . ? C19 C20 1.421(4) . ? C23 H23 0.9300 . ? C23 C24 1.391(5) . ? C6 H6A 0.9300 . ? C6 C1 1.386(5) . ? C2 H2A 0.9300 . ? C2 C1 1.391(5) . ? C24 H24 0.9300 . ? C24 C25 1.381(5) . ? C26 H26 0.9300 . ? C26 C25 1.393(5) . ? C18 H18 0.9300 . ? C18 C17 1.410(5) . ? C20 C15 1.391(5) . ? C9 H9 0.9300 . ? C9 C10 1.397(5) . ? C15 C14 1.468(4) . ? C15 C16 1.406(4) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C17 H17 0.9300 . ? C17 C16 1.356(5) . ? C16 H16 0.9300 . ? C11 H11 0.9300 . ? C11 C10 1.378(5) . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C10 H10 0.9300 . ? S2 O9 1.730(4) . ? S2 C30 1.612(9) . ? S2 C31 1.720(10) . ? S2A O9 1.682(6) . ? S2A C31A 1.786(13) . ? S2A C30A 1.765(7) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31A H31A 0.9600 . ? C31A H31B 0.9600 . ? C31A H31C 0.9600 . ? C31 H31D 0.9600 . ? C31 H31E 0.9600 . ? C31 H31F 0.9600 . ? C30A H30D 0.9600 . ? C30A H30E 0.9600 . ? C30A H30F 0.9600 . ?