#------------------------------------------------------------------------------ #$Date: 2019-11-11 20:37:10 +0200 (Mon, 11 Nov 2019) $ #$Revision: 227285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/58/4035877.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_4035877 loop_ _publ_author_name 'Zhao, Meng-Yao' 'Wang, De-Xian' 'Wang, Mei-Xiang' _publ_section_title ; Synthesis, Structure, and Properties of Corona[6]arenes and Their Assembly with Anions in the Crystalline State. ; _journal_issue 3 _journal_name_full 'The Journal of organic chemistry' _journal_page_first 1502 _journal_page_last 1509 _journal_paper_doi 10.1021/acs.joc.7b03136 _journal_volume 83 _journal_year 2018 _chemical_formula_moiety 'C30 H19 N9 O6, 2(C2 H6 O S)' _chemical_formula_sum 'C34 H31 N9 O8 S2' _chemical_formula_weight 757.80 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2017-07-14 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337) ; _audit_update_record ; ???? ; _cell_angle_alpha 90 _cell_angle_beta 98.222(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.975(3) _cell_length_b 22.255(7) _cell_length_c 20.676(7) _cell_measurement_reflns_used 10487 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 27.4846 _cell_measurement_theta_min 1.3518 _cell_volume 3632(2) _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'CIFTAB (Sheldrick, 2013)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 173.15 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'MM007-HF CCD(Saturn 724+)' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_radiation_monochromator Confocal _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0522 _diffrn_reflns_av_unetI/netI 0.0721 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 22248 _diffrn_reflns_point_group_measured_fraction_full 0.954 _diffrn_reflns_point_group_measured_fraction_max 0.954 _diffrn_reflns_theta_full 25.198 _diffrn_reflns_theta_max 25.198 _diffrn_reflns_theta_min 1.830 _diffrn_source 'Rotating Anode' _exptl_absorpt_coefficient_mu 0.210 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.18911 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.386 _exptl_crystal_description prism _exptl_crystal_F_000 1576 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.962 _refine_diff_density_min -0.235 _refine_diff_density_rms 0.059 _refine_ls_abs_structure_details ; Flack x determined using 2731 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.12(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1058 _refine_ls_number_reflns 12506 _refine_ls_number_restraints 214 _refine_ls_restrained_S_all 1.091 _refine_ls_R_factor_all 0.1196 _refine_ls_R_factor_gt 0.0970 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+3.3594P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2257 _refine_ls_wR_factor_ref 0.2462 _reflns_Friedel_coverage 0.862 _reflns_Friedel_fraction_full 0.909 _reflns_Friedel_fraction_max 0.909 _reflns_number_gt 9515 _reflns_number_total 12506 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jo7b03136_si_003.cif _cod_data_source_block mx6111a _cod_database_code 4035877 _shelx_shelxl_version_number 2016/6 _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. ; _shelx_estimated_absorpt_t_max 0.994 _shelx_estimated_absorpt_t_min 0.936 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All C(H,H,H,H,H,H) groups 2. Restrained distances S4A-C38A = S4A-C37A = S3-C38 = S3-C37 1.82 with sigma of 0.02 S4A-O9A = S3-O9 1.45 with sigma of 0.01 S3A-O8A 1.45 with sigma of 0.01 S3A-C35A 1.82 with sigma of 0.01 C38-C37 2.6 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints S3 \\sim O9 \\sim C37 \\sim C38 \\sim S4A \\sim O9A \\sim C37A \\sim C38A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 S3A \\sim C35A \\sim O8A \\sim C36A \\sim S4 \\sim O8 \\sim C35 \\sim C36: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(C38) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(S4A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(O9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C36A) \\sim Ueq, Uanis(S3A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Others Sof(S1A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1) Sof(S1)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1) Sof(S2A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(2) Sof(S2)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2) Sof(S3A)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(O8A)=Sof(C36A)=Sof(H36A)= Sof(H36B)=Sof(H36C)=1-FVAR(3) Sof(S4)=Sof(O8)=Sof(C35)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36)=Sof(H36D)= Sof(H36E)=Sof(H36F)=FVAR(3) Sof(S4A)=Sof(O9A)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38A)=Sof(H38D)= Sof(H38E)=Sof(H38F)=1-FVAR(4) Sof(S3)=Sof(O9)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)= Sof(H38B)=Sof(H38C)=FVAR(4) Fixed Z: C35A(0.15505) 5.a Me refined with riding coordinates: C33(H33A,H33B,H33C), C33(H33D,H33E,H33F), C34(H34A,H34B,H34C), C34(H34D,H34E, H34F), C31(H31A,H31B,H31C), C31(H31D,H31E,H31F), C32(H32A,H32B,H32C), C32(H32D, H32E,H32F) 5.b Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C18(H18), C19(H19), C21(H21), C22(H22), C26(H26), C27(H27), C29(H29), C30(H30), C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A), C26A(H26A), C27A(H27A), C29A(H29A), C30A(H30A) 5.c Idealised Me refined as rotating group: C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C35A(H35A,H35B,H35C), C36A(H36A, H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C35(H35D,H35E,H35F), C36(H36D,H36E,H36F), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F) ; _shelx_res_file ; TITL mx6111a_a.res in P2(1) mx6111a.res created by SHELXL-2016/6 at 14:51:10 on 14-Jul-2017 CELL 0.71073 7.9753 22.2546 20.6758 90 98.222 90 ZERR 4 0.0026 0.0074 0.0072 0 0.006 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O S UNIT 136 124 36 32 8 DFIX 1.82 S4A C38A S4A C37A S3 C38 S3 C37 DFIX 1.45 0.01 S4A O9A S3 O9 DFIX 1.45 0.01 S3A O8A DFIX 1.82 0.01 S3A C35A DANG 2.6 0.02 C38 C37 SIMU 0.02 0.04 1.7 S3 > C38 S4A > C38A SIMU 0.02 0.04 1.7 S3A > C36A S4 > C36 ISOR 0.01 0.02 C38 S3 O9 C37 S4A C37A C38A O9A ISOR 0.01 0.02 C36A S3A C35A O8A C36 S4 O8 C35 L.S. 4 PLAN 30 SIZE 0.32 0.22 0.03 TEMP -100 BOND $H list 4 fmap 2 acta OMIT -2 50.4 OMIT 1 0 1 OMIT 0 0 1 OMIT 0 1 1 OMIT 0 -1 1 REM REM REM WGHT 0.105300 3.359400 FVAR 0.45985 0.62229 0.64094 0.73742 0.66683 O1 4 0.987810 0.187485 0.659703 11.00000 0.08579 0.09932 = 0.05507 0.00283 -0.01713 -0.00336 O2 4 0.986842 0.049012 0.457211 11.00000 0.07472 0.08588 = 0.07774 0.00271 0.00465 0.03155 O3 4 0.586835 0.108306 0.223352 11.00000 0.08226 0.10312 = 0.06170 -0.02739 0.00418 0.01548 O4 4 0.208553 0.315837 0.216807 11.00000 0.07076 0.10425 = 0.06839 -0.00874 -0.02193 0.01662 O5 4 0.227839 0.452005 0.422102 11.00000 0.06297 0.07529 = 0.06494 0.01165 0.01320 0.02188 O6 4 0.741477 0.521294 0.668452 11.00000 0.08039 0.07859 = 0.09488 -0.03716 0.02234 -0.00696 N1 3 1.084000 0.103378 0.614512 11.00000 0.06602 0.11870 = 0.07886 0.02570 0.00059 -0.00014 N2 3 1.081074 0.067073 0.563885 11.00000 0.05339 0.08624 = 0.09173 0.01525 0.00015 0.01758 N3 3 0.839929 0.118468 0.509534 11.00000 0.04713 0.08422 = 0.06663 0.00252 -0.00347 0.01406 N4 3 0.843394 0.154331 0.560590 11.00000 0.04647 0.09324 = 0.05910 0.00369 -0.00697 0.00602 N5 3 0.118707 0.396912 0.265983 11.00000 0.05978 0.09036 = 0.07050 -0.00587 -0.00219 0.01589 N6 3 0.122283 0.430926 0.316487 11.00000 0.04952 0.08795 = 0.07674 0.02025 0.00008 0.01869 N7 3 0.353975 0.374456 0.372414 11.00000 0.04062 0.06252 = 0.06390 0.01171 0.00715 0.01035 N8 3 0.348106 0.338677 0.319831 11.00000 0.04406 0.06258 = 0.05537 0.00033 0.00353 0.00662 N9 3 0.740968 0.422383 0.634341 11.00000 0.06606 0.07567 = 0.05204 -0.01252 0.01524 -0.01525 C1 1 0.974253 0.148459 0.608341 11.00000 0.04616 0.08542 = 0.08201 0.02536 0.00012 -0.00045 C2 1 0.968614 0.080884 0.510517 11.00000 0.04020 0.09001 = 0.08830 0.01732 0.00061 0.01590 C3 1 0.885779 0.066801 0.398633 11.00000 0.04946 0.07154 = 0.06949 -0.01768 0.01411 -0.00639 C4 1 0.758115 0.028769 0.373427 11.00000 0.10610 0.06721 = 0.06939 -0.00380 0.03334 0.00482 AFIX 43 H4 2 0.737926 -0.007244 0.395748 11.00000 -1.20000 AFIX 0 C5 1 0.660226 0.043112 0.315950 11.00000 0.08932 0.06422 = 0.08067 -0.00905 0.03039 -0.00810 AFIX 43 H5 2 0.570627 0.017112 0.298442 11.00000 -1.20000 AFIX 0 C6 1 0.689674 0.094348 0.283409 11.00000 0.06152 0.08653 = 0.06043 -0.02874 0.00454 0.02084 C7 1 0.819877 0.131914 0.307620 11.00000 0.09157 0.11849 = 0.10875 0.03055 -0.02264 -0.04832 AFIX 43 H7 2 0.841896 0.167634 0.285121 11.00000 -1.20000 AFIX 0 C8 1 0.915057 0.116765 0.363904 11.00000 0.06824 0.12031 = 0.12381 0.02470 -0.02353 -0.04568 AFIX 43 H8 2 1.007328 0.142044 0.380393 11.00000 -1.20000 AFIX 0 C9 1 0.494176 0.160312 0.223505 11.00000 0.05039 0.08979 = 0.04362 -0.01236 -0.00122 -0.00139 C10 1 0.541022 0.210608 0.191394 11.00000 0.06452 0.10662 = 0.04569 -0.00999 0.01636 -0.00573 AFIX 43 H10 2 0.640281 0.209254 0.170925 11.00000 -1.20000 AFIX 0 C11 1 0.449434 0.261433 0.188431 11.00000 0.06922 0.09169 = 0.04442 0.00819 0.00153 0.00085 AFIX 43 H11 2 0.481104 0.295643 0.165499 11.00000 -1.20000 AFIX 0 C12 1 0.305150 0.262388 0.220362 11.00000 0.04967 0.08806 = 0.05691 -0.01573 -0.01102 0.00733 C13 1 0.255564 0.211994 0.250837 11.00000 0.04891 0.10597 = 0.08154 -0.01098 0.02077 -0.01356 AFIX 43 H13 2 0.155803 0.213116 0.271009 11.00000 -1.20000 AFIX 0 C14 1 0.345860 0.161477 0.252446 11.00000 0.06325 0.08880 = 0.06177 -0.00110 0.02050 -0.00823 AFIX 43 H14 2 0.309890 0.126563 0.273053 11.00000 -1.20000 AFIX 0 C15 1 0.226807 0.350661 0.271512 11.00000 0.03754 0.07549 = 0.06438 0.00532 -0.00020 0.00180 C16 1 0.235700 0.417497 0.369646 11.00000 0.04067 0.07010 = 0.06225 -0.00178 0.02345 -0.00870 C17 1 0.354627 0.445181 0.476311 11.00000 0.05506 0.06127 = 0.06802 -0.00395 0.02753 0.00828 C18 1 0.487541 0.482929 0.483083 11.00000 0.10861 0.07914 = 0.03887 0.00466 0.01393 -0.02735 AFIX 43 H18 2 0.494225 0.513541 0.451530 11.00000 -1.20000 AFIX 0 C19 1 0.613384 0.477478 0.535246 11.00000 0.11139 0.08618 = 0.05952 -0.00848 0.04778 -0.03081 AFIX 43 H19 2 0.705673 0.504874 0.539816 11.00000 -1.20000 AFIX 0 C20 1 0.608271 0.431818 0.582357 11.00000 0.05917 0.06084 = 0.04859 -0.01081 0.01365 -0.00580 C21 1 0.468385 0.393981 0.574069 11.00000 0.05730 0.05366 = 0.07528 0.00191 0.01807 -0.01193 AFIX 43 H21 2 0.458802 0.363511 0.605512 11.00000 -1.20000 AFIX 0 C22 1 0.341577 0.399843 0.520443 11.00000 0.05766 0.05889 = 0.07707 0.00741 0.01054 -0.00122 AFIX 43 H22 2 0.248019 0.372998 0.514564 11.00000 -1.20000 AFIX 0 C23 1 0.806138 0.470321 0.674822 11.00000 0.08355 0.09752 = 0.07251 -0.02864 0.04398 -0.01977 C24 1 0.956871 0.454711 0.724078 11.00000 0.05557 0.15105 = 0.06187 -0.03690 0.01005 -0.01900 AFIX 137 H24A 2 0.998764 0.491001 0.747954 11.00000 -1.50000 H24B 2 1.046429 0.437967 0.701580 11.00000 -1.50000 H24C 2 0.923839 0.424973 0.754859 11.00000 -1.50000 AFIX 0 C25 1 0.805488 0.362810 0.642775 11.00000 0.04163 0.10685 = 0.03353 0.00100 0.00114 -0.01606 C26 1 0.894477 0.339147 0.594018 11.00000 0.05039 0.09015 = 0.04137 0.00584 0.00345 0.00399 AFIX 43 H26 2 0.915297 0.363771 0.558484 11.00000 -1.20000 AFIX 0 C27 1 0.950968 0.280730 0.597782 11.00000 0.04505 0.12001 = 0.03725 -0.00007 -0.01033 0.00611 AFIX 43 H27 2 1.009974 0.264722 0.564887 11.00000 -1.20000 AFIX 0 C28 1 0.921017 0.245716 0.649775 11.00000 0.05152 0.08429 = 0.05091 0.00617 -0.00609 0.00007 C29 1 0.835264 0.268461 0.697747 11.00000 0.05257 0.12402 = 0.04467 0.01473 -0.00068 -0.01956 AFIX 43 H29 2 0.816694 0.243785 0.733540 11.00000 -1.20000 AFIX 0 C30 1 0.776599 0.326481 0.694125 11.00000 0.06601 0.08357 = 0.04716 -0.00549 0.00507 -0.01587 AFIX 43 H30 2 0.716059 0.341655 0.726982 11.00000 -1.20000 AFIX 0 O1A 4 0.998973 0.793586 -0.045404 11.00000 0.10715 0.07689 = 0.07823 -0.00639 0.05631 -0.02100 O2A 4 0.962578 0.575406 -0.132365 11.00000 0.09656 0.08240 = 0.06832 -0.01711 0.03910 -0.01007 O3A 4 0.736018 0.390826 0.010104 11.00000 0.11754 0.06073 = 0.07351 -0.02670 0.01989 -0.00252 O4A 4 0.516799 0.448647 0.245819 11.00000 0.11089 0.04819 = 0.09119 -0.00223 0.04154 -0.00995 O5A 4 0.505844 0.670834 0.318463 11.00000 0.06887 0.07076 = 0.04441 -0.00017 0.02271 -0.00674 O6A 4 0.546145 0.927484 0.225485 11.00000 0.10723 0.05359 = 0.06251 -0.00777 0.01952 0.00720 N1A 3 1.068428 0.724005 -0.115958 11.00000 0.05122 0.08528 = 0.03894 0.00417 0.00831 -0.00205 N2A 3 1.061933 0.669562 -0.137568 11.00000 0.04737 0.08757 = 0.04620 -0.00042 0.01601 0.00165 N3A 3 0.847213 0.647013 -0.072109 11.00000 0.05893 0.08397 = 0.05344 -0.01329 0.01932 -0.00408 N4A 3 0.858230 0.703470 -0.049787 11.00000 0.05204 0.08837 = 0.05804 -0.00910 0.02241 -0.00039 N5A 3 0.452597 0.518066 0.317473 11.00000 0.08014 0.05477 = 0.05983 0.01120 0.02835 -0.00364 N6A 3 0.448134 0.574380 0.334811 11.00000 0.07762 0.06191 = 0.04214 0.00245 0.02170 -0.01193 N7A 3 0.622185 0.600942 0.256754 11.00000 0.04173 0.05932 = 0.05175 -0.00749 0.01540 -0.01027 N8A 3 0.624813 0.544393 0.237744 11.00000 0.04752 0.04924 = 0.06110 -0.00024 0.01200 -0.01266 N9A 3 0.688884 0.861952 0.168900 11.00000 0.07970 0.04469 = 0.04247 -0.00129 0.00802 0.01020 C1A 1 0.972098 0.737870 -0.070559 11.00000 0.04438 0.08277 = 0.03826 0.00554 0.01402 -0.00215 C2A 1 0.958513 0.631644 -0.111093 11.00000 0.04469 0.09402 = 0.04799 -0.01028 0.01143 -0.00401 C3A 1 0.902060 0.529587 -0.094822 11.00000 0.07314 0.07417 = 0.07516 -0.02535 0.03430 0.00218 C4A 1 0.962378 0.525121 -0.028332 11.00000 0.06738 0.11068 = 0.06931 -0.01021 -0.00958 -0.00835 AFIX 43 H4A 2 1.040805 0.553830 -0.007886 11.00000 -1.20000 AFIX 0 C5A 1 0.907408 0.478713 0.007606 11.00000 0.08692 0.08505 = 0.06834 -0.00395 -0.00001 0.00044 AFIX 43 H5A 2 0.947677 0.474878 0.052929 11.00000 -1.20000 AFIX 0 C6A 1 0.792303 0.437805 -0.023713 11.00000 0.07637 0.05132 = 0.06697 -0.00461 0.00725 0.01345 C7A 1 0.740330 0.442170 -0.090064 11.00000 0.08369 0.08146 = 0.05828 -0.02873 0.01896 -0.00879 AFIX 43 H7A 2 0.667258 0.412507 -0.111802 11.00000 -1.20000 AFIX 0 C8A 1 0.793552 0.488978 -0.124599 11.00000 0.08298 0.09282 = 0.05328 -0.03163 0.02504 -0.00480 AFIX 43 H8A 2 0.753461 0.492765 -0.169942 11.00000 -1.20000 AFIX 0 C9A 1 0.680522 0.406173 0.069166 11.00000 0.07664 0.04924 = 0.05519 -0.01532 0.01286 -0.00384 C10A 1 0.549691 0.447517 0.069028 11.00000 0.08899 0.06356 = 0.06229 -0.01480 -0.01081 0.00505 AFIX 43 H10A 2 0.499475 0.465689 0.029365 11.00000 -1.20000 AFIX 0 C11A 1 0.493372 0.461894 0.127781 11.00000 0.07889 0.05799 = 0.07866 -0.01898 0.00189 0.01002 AFIX 43 H11A 2 0.402559 0.489314 0.128948 11.00000 -1.20000 AFIX 0 C12A 1 0.572248 0.435487 0.184000 11.00000 0.08377 0.05403 = 0.07560 -0.01370 0.03008 -0.02165 C13A 1 0.703818 0.395358 0.184567 11.00000 0.10793 0.05922 = 0.07307 0.00184 0.01903 0.02303 AFIX 43 H13A 2 0.756899 0.378328 0.224434 11.00000 -1.20000 AFIX 0 C14A 1 0.756305 0.380582 0.126687 11.00000 0.08328 0.06134 = 0.09831 -0.00733 0.02036 0.01365 AFIX 43 H14A 2 0.845676 0.352469 0.126012 11.00000 -1.20000 AFIX 0 C15A 1 0.529561 0.505173 0.264795 11.00000 0.05562 0.05858 = 0.05805 -0.00121 0.01376 -0.00104 C16A 1 0.522840 0.612535 0.300559 11.00000 0.05009 0.05355 = 0.04650 -0.00887 0.00643 -0.00319 C17A 1 0.554137 0.717093 0.278352 11.00000 0.05352 0.05811 = 0.04103 -0.00460 0.01649 0.00220 C18A 1 0.490848 0.720166 0.213559 11.00000 0.05401 0.06084 = 0.04695 -0.01292 0.00794 -0.00771 AFIX 43 H18A 2 0.418651 0.689557 0.193267 11.00000 -1.20000 AFIX 0 C19A 1 0.534648 0.769069 0.178195 11.00000 0.06316 0.06381 = 0.03328 -0.00796 -0.00201 0.00066 AFIX 43 H19A 2 0.491025 0.772213 0.133100 11.00000 -1.20000 AFIX 0 C20A 1 0.640240 0.813168 0.207249 11.00000 0.06190 0.04208 = 0.05149 -0.00468 0.01192 0.00983 C21A 1 0.703587 0.808779 0.272819 11.00000 0.05444 0.04565 = 0.04358 -0.00221 -0.00214 0.00574 AFIX 43 H21A 2 0.778061 0.838725 0.293170 11.00000 -1.20000 AFIX 0 C22A 1 0.657882 0.760444 0.308746 11.00000 0.06172 0.05550 = 0.04088 -0.00724 0.00240 0.01271 AFIX 43 H22A 2 0.698406 0.757509 0.354130 11.00000 -1.20000 AFIX 0 C23A 1 0.641423 0.919162 0.182107 11.00000 0.07603 0.06738 = 0.04184 -0.00633 0.00068 -0.00581 C24A 1 0.706400 0.971112 0.146794 11.00000 0.10316 0.05965 = 0.07496 0.00982 0.01585 -0.00613 AFIX 137 H24D 2 0.633701 0.977100 0.104905 11.00000 -1.50000 H24E 2 0.822425 0.962690 0.138967 11.00000 -1.50000 H24F 2 0.705558 1.007512 0.173420 11.00000 -1.50000 AFIX 0 C25A 1 0.771728 0.846236 0.113764 11.00000 0.07108 0.05103 = 0.05244 0.00009 0.01684 0.00180 C26A 1 0.692935 0.857284 0.050654 11.00000 0.10704 0.08580 = 0.04335 0.00550 0.00971 0.03581 AFIX 43 H26A 2 0.585805 0.876699 0.043430 11.00000 -1.20000 AFIX 0 C27A 1 0.773310 0.839433 -0.002635 11.00000 0.11040 0.09182 = 0.04526 0.00858 0.01364 0.02290 AFIX 43 H27A 2 0.723027 0.848760 -0.045928 11.00000 -1.20000 AFIX 0 C28A 1 0.920711 0.809286 0.007446 11.00000 0.07499 0.06307 = 0.05244 -0.00008 0.02199 -0.01176 C29A 1 0.996986 0.797039 0.069795 11.00000 0.05659 0.08763 = 0.07396 0.00452 0.01989 0.01264 AFIX 43 H29A 2 1.100601 0.775338 0.076446 11.00000 -1.20000 AFIX 0 C30A 1 0.923799 0.816137 0.123216 11.00000 0.07175 0.08501 = 0.04465 0.01324 0.01212 0.00873 AFIX 43 H30A 2 0.978726 0.808419 0.166277 11.00000 -1.20000 AFIX 0 PART 1 S2 5 -0.096938 0.324581 0.410476 31.00000 0.08809 0.15770 = 0.09402 0.01452 0.00059 -0.00848 PART 0 PART 2 S2A 5 -0.217530 0.316896 0.338147 -31.00000 0.07452 0.13941 = 0.08313 0.03611 0.02577 0.00624 PART 0 O7 4 -0.023535 0.305209 0.345310 11.00000 0.14822 0.18067 = 0.25241 0.06843 0.11105 0.02027 C33 1 -0.270335 0.272564 0.403984 11.00000 0.16467 0.20596 = 0.26505 0.09720 0.09895 0.01246 PART 1 AFIX 33 H33A 2 -0.226355 0.231616 0.411115 31.00000 -1.50000 H33B 2 -0.343041 0.282195 0.436969 31.00000 -1.50000 H33C 2 -0.336346 0.275461 0.360320 31.00000 -1.50000 AFIX 33 PART 0 PART 2 H33D 2 -0.392232 0.275583 0.405652 -31.00000 -1.50000 H33E 2 -0.240367 0.230526 0.397369 -31.00000 -1.50000 H33F 2 -0.207483 0.287171 0.445182 -31.00000 -1.50000 AFIX 0 PART 0 C34 1 -0.207328 0.384079 0.396961 11.00000 0.03337 0.25625 = 0.14166 -0.10060 0.02731 -0.00546 PART 1 AFIX 33 H34A 2 -0.252086 0.395850 0.436849 31.00000 -1.50000 H34B 2 -0.136252 0.416474 0.383719 31.00000 -1.50000 H34C 2 -0.301578 0.376529 0.361998 31.00000 -1.50000 AFIX 33 PART 0 PART 2 H34D 2 -0.322269 0.398643 0.399301 -31.00000 -1.50000 H34E 2 -0.154223 0.371507 0.440541 -31.00000 -1.50000 H34F 2 -0.140290 0.416350 0.381036 -31.00000 -1.50000 AFIX 0 PART 0 PART 1 S1 5 1.374355 0.162832 0.509290 21.00000 0.08316 0.08682 = 0.06085 0.01438 0.00896 -0.01361 PART 0 PART 2 S1A 5 1.317973 0.205890 0.474820 -21.00000 0.05839 0.08210 = 0.22424 0.05689 0.04948 0.01104 PART 0 O10 4 1.181574 0.189744 0.507172 11.00000 0.09033 0.21398 = 0.14583 0.04482 0.05959 -0.02236 C31 1 1.413129 0.146871 0.435051 11.00000 0.10306 0.16029 = 0.21703 -0.08781 -0.00300 -0.00758 PART 1 AFIX 33 H31A 2 1.528361 0.130926 0.437312 21.00000 -1.50000 H31B 2 1.331726 0.116777 0.415342 21.00000 -1.50000 H31C 2 1.402367 0.183416 0.408332 21.00000 -1.50000 AFIX 33 PART 0 PART 2 H31D 2 1.506374 0.163051 0.414192 -21.00000 -1.50000 H31E 2 1.457066 0.116341 0.467229 -21.00000 -1.50000 H31F 2 1.328442 0.128663 0.401792 -21.00000 -1.50000 AFIX 0 PART 0 C32 1 1.480035 0.231545 0.521601 11.00000 0.16940 0.11319 = 0.08386 -0.01282 0.02947 0.00118 PART 1 AFIX 33 H32A 2 1.602353 0.224975 0.524349 21.00000 -1.50000 H32B 2 1.441805 0.258521 0.484989 21.00000 -1.50000 H32C 2 1.455229 0.249684 0.562372 21.00000 -1.50000 AFIX 33 PART 0 PART 2 H32D 2 1.569096 0.241699 0.495351 -21.00000 -1.50000 H32E 2 1.447753 0.267633 0.544026 -21.00000 -1.50000 H32F 2 1.522240 0.200974 0.553999 -21.00000 -1.50000 AFIX 0 S3A 5 1.064869 0.585210 0.218205 -41.00000 0.09127 0.09788 = 0.10648 -0.00775 -0.01925 0.00824 C35A 1 0.984470 0.531521 10.155050 -41.00000 0.13578 0.13174 = 0.15104 0.00428 0.02713 0.00666 AFIX 137 H35A 2 0.922187 0.552935 0.117704 -41.00000 -1.50000 H35B 2 0.908454 0.503089 0.172488 -41.00000 -1.50000 H35C 2 1.079425 0.509593 0.140911 -41.00000 -1.50000 AFIX 0 O8A 4 1.205321 0.613247 0.193154 -41.00000 0.14826 0.10269 = 0.09748 -0.03605 0.04655 0.01115 C36A 1 0.940030 0.646390 0.176654 -41.00000 0.11169 0.06882 = 0.06640 -0.02853 0.02340 0.02726 AFIX 137 H36A 2 0.972483 0.652259 0.133132 -41.00000 -1.50000 H36B 2 0.961299 0.683435 0.202134 -41.00000 -1.50000 H36C 2 0.819349 0.636291 0.172412 -41.00000 -1.50000 AFIX 0 PART 0 PART 1 S3 5 1.368644 0.668739 0.034454 51.00000 0.08179 0.10469 = 0.10123 0.01319 -0.01074 -0.02029 O9 4 1.190685 0.661907 0.014899 51.00000 0.06892 0.11559 = 0.09393 0.00987 -0.00237 0.02652 C37 1 1.433152 0.605824 -0.021271 51.00000 0.14437 0.23955 = 0.16458 0.01912 0.05059 -0.01432 AFIX 137 H37A 2 1.341955 0.576050 -0.029025 51.00000 -1.50000 H37B 2 1.536839 0.586356 -0.000039 51.00000 -1.50000 H37C 2 1.453430 0.623107 -0.063054 51.00000 -1.50000 AFIX 0 C38 1 1.448381 0.716750 -0.016429 51.00000 0.04633 0.25546 = 0.09301 0.00131 0.03197 -0.02002 AFIX 137 H38A 2 1.489421 0.694081 -0.051659 51.00000 -1.50000 H38B 2 1.542427 0.739319 0.007926 51.00000 -1.50000 H38C 2 1.359629 0.744748 -0.035123 51.00000 -1.50000 AFIX 0 S4 5 1.099567 0.578514 0.152223 41.00000 0.04756 0.08820 = 0.06645 -0.00712 0.00387 -0.00755 O8 4 1.277497 0.586679 0.174281 41.00000 0.04285 0.10764 = 0.09318 0.01046 0.01615 -0.00699 C35 1 1.019739 0.539373 0.213370 41.00000 0.09687 0.11665 = 0.17252 0.07826 0.00651 0.00008 AFIX 137 H35D 2 1.082140 0.501600 0.221924 41.00000 -1.50000 H35E 2 0.899510 0.530657 0.199536 41.00000 -1.50000 H35F 2 1.032345 0.563687 0.253290 41.00000 -1.50000 AFIX 0 C36 1 0.976894 0.638589 0.143482 41.00000 0.12692 0.12955 = 0.11577 0.03413 0.03689 0.04635 AFIX 137 H36D 2 0.998659 0.663395 0.182953 41.00000 -1.50000 H36E 2 0.857822 0.626122 0.136577 41.00000 -1.50000 H36F 2 1.001399 0.661904 0.105727 41.00000 -1.50000 AFIX 0 PART 0 PART 2 S4A 5 1.365376 0.603243 0.015900 -51.00000 0.08718 0.11147 = 0.07542 0.01810 0.01168 -0.01192 O9A 4 1.229750 0.646168 0.015977 -51.00000 0.02504 0.10543 = 0.07880 0.01403 0.00540 0.01986 C37A 1 1.451901 0.611145 -0.057497 -51.00000 0.04520 0.05616 = 0.03380 0.00089 0.01970 -0.00180 AFIX 137 H37D 2 1.371175 0.595886 -0.093998 -51.00000 -1.50000 H37E 2 1.557705 0.588257 -0.054511 -51.00000 -1.50000 H37F 2 1.474909 0.653684 -0.064772 -51.00000 -1.50000 AFIX 0 C38A 1 1.549460 0.630433 0.066930 -51.00000 0.07000 0.08053 = 0.05477 -0.01104 -0.00235 0.03612 AFIX 137 H38D 2 1.533589 0.672871 0.077166 -51.00000 -1.50000 H38E 2 1.648365 0.626250 0.044091 -51.00000 -1.50000 H38F 2 1.567406 0.607095 0.107526 -51.00000 -1.50000 AFIX 0 HKLF 4 REM mx6111a_a.res in P2(1) REM R1 = 0.0970 for 9515 Fo > 4sig(Fo) and 0.1196 for all 12506 data REM 1058 parameters refined using 214 restraints END WGHT 0.1053 3.3593 REM Highest difference peak 0.962, deepest hole -0.235, 1-sigma level 0.059 Q1 1 1.4298 0.6689 -0.0139 11.00000 0.05 0.96 Q2 1 0.1021 0.2838 0.4594 11.00000 0.05 0.70 Q3 1 0.0465 0.3442 0.4370 11.00000 0.05 0.38 Q4 1 1.1077 0.6165 0.1757 11.00000 0.05 0.37 Q5 1 1.2557 0.5887 0.0893 11.00000 0.05 0.37 Q6 1 1.3065 0.2120 0.4029 11.00000 0.05 0.33 Q7 1 -0.2002 0.3525 0.4253 11.00000 0.05 0.29 Q8 1 1.4364 0.1285 0.4943 11.00000 0.05 0.27 Q9 1 -0.2408 0.4129 0.4002 11.00000 0.05 0.27 Q10 1 0.9802 0.4124 0.7372 11.00000 0.05 0.25 Q11 1 1.1060 0.5532 0.1845 11.00000 0.05 0.24 Q12 1 1.4816 0.6051 0.0750 11.00000 0.05 0.24 Q13 1 1.0184 0.5181 0.1881 11.00000 0.05 0.22 Q14 1 1.6252 0.6690 0.0481 11.00000 0.05 0.22 Q15 1 0.1270 0.2498 0.4077 11.00000 0.05 0.21 Q16 1 1.4341 0.7292 0.0001 11.00000 0.05 0.20 Q17 1 1.4611 0.1506 0.5732 11.00000 0.05 0.20 Q18 1 0.8632 0.4354 0.7031 11.00000 0.05 0.20 Q19 1 0.6079 0.5799 0.2291 11.00000 0.05 0.20 Q20 1 0.9198 0.0654 0.2843 11.00000 0.05 0.20 Q21 1 1.3580 0.6304 -0.0977 11.00000 0.05 0.20 Q22 1 1.0341 0.1237 0.2642 11.00000 0.05 0.19 Q23 1 0.8839 0.2085 0.5478 11.00000 0.05 0.19 Q24 1 0.8575 0.4916 0.0835 11.00000 0.05 0.19 Q25 1 1.2216 0.1699 0.6337 11.00000 0.05 0.19 Q26 1 1.2978 0.1781 0.4647 11.00000 0.05 0.19 Q27 1 0.5054 0.3479 0.5987 11.00000 0.05 0.19 Q28 1 0.8574 0.1139 0.3025 11.00000 0.05 0.19 Q29 1 0.9361 0.1300 0.5038 11.00000 0.05 0.19 Q30 1 -0.2010 0.3740 0.3725 11.00000 0.05 0.19 ; _shelx_res_checksum 75632 _shelx_hkl_file ; 0 0 1 -0.69 0.19 0 0 -1 -0.59 0.23 0 0 2 33.58 3.00 0 0 -2 34.55 2.95 0 0 2 34.75 2.96 0 0 -2 32.28 2.74 0 0 3 620.96 17.98 0 0 3 623.82 17.96 0 0 -3 619.20 17.79 0 0 4 575.87 16.99 0 0 -4 561.96 16.33 0 0 -4 593.49 17.26 0 0 5 35.61 3.57 0 0 -5 27.24 2.92 0 0 5 31.51 3.18 0 0 -5 30.09 2.92 0 0 6 1080.78 17.22 0 0 6 1001.56 15.89 0 0 -6 1063.37 16.89 0 0 7 4.16 2.35 0 0 -7 4.60 0.99 0 0 -7 4.29 1.30 0 0 8 138.40 8.98 0 0 -8 142.16 7.38 0 0 8 146.79 8.07 0 0 -9 27.81 2.63 0 0 9 30.96 4.84 0 0 -9 23.85 2.35 0 0 10 207.32 14.40 0 0 10 199.66 12.40 0 0 11 607.52 20.04 0 0 11 521.13 17.19 0 0 12 81.21 7.28 0 0 12 79.42 7.41 0 0 13 10.48 2.63 0 0 13 13.06 2.84 0 0 14 19.70 4.83 0 0 14 11.17 3.91 0 0 15 69.73 9.66 0 0 15 61.68 6.78 0 0 16 82.40 12.10 0 0 16 66.08 6.79 0 0 17 18.18 4.21 0 0 17 22.03 4.71 0 0 18 10.31 3.61 0 0 18 5.62 3.70 0 0 19 9.98 5.18 0 0 19 8.98 4.05 0 0 20 36.48 6.72 0 0 20 30.17 4.92 0 0 21 38.11 8.10 0 0 21 34.91 6.29 0 0 22 17.68 6.44 0 0 22 21.88 5.05 0 0 23 4.46 4.67 0 0 23 -2.53 2.76 0 0 24 3.13 1.89 0 0 24 10.42 3.91 0 0 25 13.82 5.37 0 0 25 12.99 5.89 0 0 26 1.42 2.64 0 0 26 2.64 2.83 0 1 0 -0.57 0.19 0 1 0 -0.42 0.10 0 -1 1 -0.47 0.31 0 -1 -1 1.40 0.50 0 1 1 -0.36 0.36 0 -1 1 0.46 0.36 0 1 2 538.31 15.47 0 -1 2 569.08 16.30 0 1 2 561.99 16.13 0 -1 -2 519.70 14.92 0 1 -2 559.91 15.98 0 1 3 729.83 11.50 0 -1 3 708.53 42.62 0 1 -3 711.67 42.81 0 -1 -3 721.81 11.24 0 -1 3 708.58 42.60 0 1 -3 729.05 11.23 0 1 4 246.12 11.78 0 -1 -4 229.74 11.26 0 -1 4 235.31 11.18 0 1 4 237.05 11.24 0 -1 -4 247.41 11.75 0 -1 4 247.67 11.67 0 1 -4 254.46 11.97 0 1 5 411.57 13.12 0 -1 5 437.63 13.18 0 1 -5 426.87 12.67 0 -1 -5 415.87 12.43 0 1 -5 447.52 13.30 0 1 6 648.52 19.98 0 -1 -6 639.08 18.67 0 -1 6 651.64 19.26 0 -1 -6 618.81 18.16 0 1 7 1091.07 18.04 0 -1 -7 1012.75 16.07 0 -1 7 1037.13 17.73 0 1 7 1088.05 17.52 0 -1 7 1014.48 16.21 0 -1 -7 1055.46 16.89 0 -1 8 157.64 8.35 0 -1 -8 151.51 7.64 0 1 -8 156.52 7.90 0 1 8 153.20 8.09 0 -1 8 169.51 8.62 0 -1 -8 161.36 8.14 0 1 -8 171.89 8.65 0 1 9 27.74 4.49 0 -1 9 31.79 5.31 0 -1 -9 18.82 2.04 0 1 -9 16.00 1.92 0 -1 9 26.93 2.95 0 1 -9 22.44 2.32 0 1 10 66.62 9.63 0 1 10 53.24 5.25 0 -1 10 61.99 5.49 0 1 11 162.94 13.11 0 -1 11 159.03 15.41 0 1 11 170.00 13.50 0 -1 11 181.10 14.26 0 1 12 40.97 8.01 0 -1 12 30.26 4.97 0 1 12 23.42 4.01 0 -1 12 27.81 4.45 0 1 13 268.59 16.86 0 -1 13 269.51 14.87 0 1 13 260.30 12.93 0 -1 13 270.84 13.13 0 1 14 50.00 7.55 0 -1 14 31.08 5.93 0 1 14 35.67 4.38 0 -1 14 30.77 4.86 0 1 15 59.94 9.36 0 -1 15 55.85 8.55 0 1 15 43.99 3.30 0 -1 15 37.51 5.64 0 1 16 56.89 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17.25 5.18 0 4 22 4.41 4.08 0 -4 22 2.54 2.48 0 4 22 -1.80 2.90 0 -4 22 6.60 3.56 0 4 23 8.05 3.76 0 -4 23 5.24 3.15 0 4 23 6.12 3.56 0 -4 23 1.61 2.75 0 4 24 5.31 2.88 0 -4 24 4.86 2.19 0 4 24 4.51 4.32 0 -4 24 6.48 3.16 0 4 25 4.40 4.11 0 -4 25 5.10 3.04 0 4 25 4.33 3.20 0 -4 25 0.58 1.29 0 4 26 7.88 2.91 0 -4 26 4.96 4.64 0 4 26 14.63 7.52 0 -4 26 8.54 5.01 0 5 0 5.94 1.87 0 5 0 2.71 1.10 0 -5 0 6.81 1.95 0 5 -1 1001.47 16.09 0 -5 -1 952.03 15.24 0 5 1 957.43 15.13 0 -5 1 982.79 15.24 0 5 1 1005.67 15.90 0 -5 2 1120.72 17.45 0 5 -2 1115.12 17.27 0 -5 2 1042.73 16.14 0 5 2 1057.76 16.83 0 5 -3 2128.69 32.15 0 5 3 2201.26 33.69 0 -5 -3 2021.65 30.80 0 -5 4 23.99 2.61 0 5 -4 16.20 2.01 0 -5 -4 23.20 3.10 0 5 4 23.46 2.45 0 5 4 24.73 3.28 0 -5 -4 24.42 2.79 0 -5 4 25.28 2.44 0 -5 -5 175.21 9.70 0 -5 5 200.23 9.92 0 -5 -5 183.04 9.01 0 5 5 207.43 10.28 0 -5 5 188.09 9.10 0 5 -5 192.38 9.20 0 -5 -6 190.01 9.88 0 -5 6 214.51 10.84 0 -5 -6 191.19 9.53 0 5 6 216.62 11.00 0 -5 6 202.35 9.76 0 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78.91 6.84 0 6 4 78.89 7.05 0 -6 -4 79.76 6.85 0 -6 4 84.95 7.17 0 -6 5 338.81 11.00 0 -6 -5 400.72 12.21 0 6 5 382.30 11.58 0 6 5 404.55 12.81 0 -6 -5 375.62 11.76 0 -6 5 395.54 11.80 0 -6 -6 323.11 10.28 0 -6 6 379.59 12.07 0 -6 -6 334.71 10.55 0 6 6 381.83 12.30 0 -6 6 383.03 11.57 0 -6 -7 167.53 10.81 0 -6 7 203.75 12.77 0 -6 -7 179.90 11.13 0 6 7 199.25 12.47 0 -6 7 205.45 12.33 0 6 -7 189.83 11.36 0 -6 -8 39.64 3.12 0 -6 8 37.12 3.71 0 -6 -8 42.24 5.53 0 6 8 45.08 4.67 0 -6 8 35.79 2.94 0 6 -8 40.12 3.01 0 -6 -9 189.89 13.75 0 -6 9 221.27 12.37 0 -6 -9 265.30 14.32 0 6 9 199.22 13.02 0 -6 9 234.78 12.49 0 6 -9 206.90 12.45 0 -6 10 170.00 13.89 0 -6 -10 184.20 14.46 0 6 10 189.05 15.62 0 -6 10 166.59 14.28 0 6 -10 161.48 12.42 0 -6 11 336.81 11.57 0 6 12 13.57 3.64 0 -6 12 5.87 2.18 0 6 12 5.10 2.77 0 -6 12 11.07 2.75 0 6 13 101.09 7.67 0 -6 13 78.59 9.83 0 6 13 96.12 7.75 0 -6 13 73.74 8.57 0 6 14 74.08 6.90 0 -6 14 58.29 6.30 0 6 14 61.30 6.94 0 -6 14 60.93 6.31 0 6 15 45.16 6.25 0 -6 15 34.70 6.10 0 -6 15 31.91 5.08 0 6 16 3.68 1.95 0 -6 16 6.22 2.81 0 6 16 2.99 2.87 0 -6 16 1.17 1.83 0 6 17 36.10 10.04 0 -6 17 35.93 9.29 0 6 17 24.53 4.85 0 -6 17 28.01 4.09 0 6 18 10.75 3.89 0 -6 18 17.36 5.69 0 6 18 16.71 5.67 0 -6 18 22.75 3.37 0 6 19 4.07 2.90 0 -6 19 18.36 4.85 0 6 19 7.52 4.79 0 -6 19 12.67 4.84 0 6 20 6.80 2.99 0 -6 20 4.59 1.68 0 6 20 3.23 3.06 0 -6 20 8.21 2.86 0 6 21 5.91 3.00 0 -6 21 10.79 4.16 0 6 21 20.68 6.96 0 -6 21 9.17 4.22 0 6 22 9.30 3.79 0 -6 22 7.09 3.09 0 6 22 15.19 5.70 0 -6 22 0.39 1.99 0 6 23 -0.88 2.31 0 -6 23 3.40 2.43 0 6 23 2.50 3.15 0 -6 23 6.91 3.14 0 -6 24 15.72 7.02 0 6 24 3.79 4.34 0 -6 24 10.08 3.16 0 -6 25 6.38 4.31 0 6 25 27.21 12.87 0 -6 25 5.43 3.11 0 7 0 2.17 1.31 0 7 0 4.08 1.31 0 -7 0 2.71 1.60 0 -7 1 152.94 7.70 0 7 -1 162.45 8.08 0 7 -1 157.52 7.88 0 -7 1 158.89 7.71 0 7 1 158.32 9.15 0 -7 -1 152.36 7.46 0 7 -2 444.66 13.32 0 -7 -2 476.00 14.20 0 -7 2 446.57 13.44 0 -7 -2 445.30 13.30 0 -7 3 111.72 6.00 0 7 -3 116.24 6.06 0 -7 -3 110.40 5.70 0 7 3 106.49 5.59 0 -7 3 111.61 5.60 0 7 3 110.51 6.04 0 -7 -3 116.66 6.01 0 7 -4 278.07 13.23 0 -7 -4 282.75 13.58 0 7 4 233.89 11.19 0 7 4 288.90 18.11 0 -7 -4 266.61 12.81 0 -7 4 231.13 10.88 0 7 -5 155.82 7.84 0 -7 -5 151.15 7.98 0 7 5 147.05 7.38 0 7 5 165.52 8.68 0 -7 5 150.50 7.43 0 -7 -6 33.45 3.12 0 -7 6 29.08 3.39 0 -7 -6 41.11 7.95 0 7 6 27.09 3.16 0 -7 -6 27.57 2.75 0 -7 6 31.12 2.70 0 -7 -7 131.09 8.47 0 -7 7 142.88 9.40 0 -7 -7 129.21 8.44 0 7 7 137.08 9.12 0 -7 7 138.91 8.66 0 -7 -8 249.04 14.17 0 -7 8 282.29 15.13 0 -7 -8 275.65 14.82 0 7 8 282.33 15.73 0 -7 8 281.46 14.75 0 7 -8 264.71 13.82 0 -7 -9 10.56 2.41 0 -7 9 10.34 2.92 0 -7 -9 14.53 3.32 0 7 9 11.03 2.92 0 -7 9 12.65 2.26 0 7 -9 7.93 1.69 0 -7 10 1.40 2.34 0 -7 -10 5.66 1.82 0 7 10 5.50 2.68 0 -7 10 5.78 1.89 0 7 -10 8.57 2.12 0 -7 11 400.58 18.81 0 -7 -11 406.85 18.97 0 7 11 400.74 19.18 0 -7 11 377.00 17.28 0 7 -11 346.27 15.84 0 -7 12 50.98 5.76 0 -7 -12 57.99 5.99 0 7 12 37.89 4.49 0 -7 12 50.49 4.68 0 -7 13 54.45 6.28 0 -7 -13 63.26 8.15 0 7 13 55.19 7.19 0 -7 13 45.81 4.84 0 -7 14 7.86 3.54 0 -7 -14 7.40 3.03 0 7 14 5.49 2.69 0 -7 14 8.18 2.35 0 -7 15 22.66 5.47 0 -7 -15 30.05 4.60 0 7 15 25.38 4.50 0 -7 15 15.13 3.44 0 -7 16 15.17 4.07 0 -7 -16 18.62 4.13 0 -7 16 23.87 4.48 0 -7 17 54.46 5.84 0 -7 -17 62.76 6.36 0 7 17 48.29 4.84 0 -7 17 47.41 10.32 0 -7 18 5.29 2.28 0 7 18 14.07 4.46 0 -7 18 8.48 2.13 0 -7 19 20.70 4.01 0 -7 -19 22.45 4.23 0 7 19 21.39 4.65 0 -7 19 19.63 4.55 0 -7 20 1.08 2.75 0 -7 -20 2.84 3.84 0 7 20 4.77 3.08 0 -7 20 3.48 2.89 0 -7 21 10.11 3.26 0 7 21 13.82 5.38 0 -7 21 6.53 3.95 0 -7 22 7.03 4.24 0 -7 -22 3.43 2.82 0 7 22 -0.18 2.89 0 -7 22 3.81 3.14 0 -7 23 9.11 4.32 0 -7 -23 19.95 5.30 0 7 23 21.42 4.99 0 -7 23 12.58 3.78 0 -7 24 12.01 6.22 0 -7 -24 28.28 9.59 0 7 24 25.35 9.20 0 -7 24 26.85 9.10 0 -7 25 4.43 2.52 0 -7 -25 5.91 2.69 0 7 25 0.95 3.52 0 -7 25 0.04 1.23 0 8 0 1137.93 17.95 0 -8 0 1100.73 17.27 0 -8 1 52.09 5.08 0 -8 -1 38.76 3.63 0 8 -1 56.81 5.19 0 8 -1 61.28 6.39 0 8 1 50.54 5.36 0 -8 1 53.02 4.84 0 -8 -1 48.14 4.44 0 -8 2 95.36 6.47 0 8 -2 109.73 5.85 0 -8 -2 97.94 5.25 0 8 2 90.22 7.73 0 8 -2 94.35 6.15 0 -8 2 98.71 4.99 0 8 2 96.98 8.34 0 -8 -2 94.10 6.36 0 8 -3 374.07 11.45 0 -8 -3 365.24 11.39 0 8 3 357.28 11.01 0 -8 3 363.33 11.02 0 -8 -3 390.59 12.12 0 -8 4 61.00 6.15 0 8 -4 80.14 7.04 0 -8 -4 64.25 6.00 0 8 4 60.57 5.58 0 -8 4 62.05 5.43 0 8 4 60.35 5.84 0 -8 -4 65.34 6.03 0 -8 -5 242.02 12.96 0 8 5 240.87 12.88 0 8 5 258.08 13.90 0 -8 -5 246.75 13.21 0 -8 5 243.66 12.70 0 -8 6 23.89 3.04 0 -8 -6 19.31 3.13 0 8 6 12.96 1.78 0 8 6 12.63 2.96 0 -8 6 12.80 1.64 0 -8 -7 262.51 14.96 0 -8 7 254.00 13.94 0 -8 -7 257.86 13.82 0 8 7 269.85 14.82 0 -8 7 262.26 13.75 0 -8 -8 259.71 15.74 0 -8 8 282.97 17.55 0 -8 -8 281.61 17.12 0 8 8 287.21 18.04 0 -8 8 278.15 16.74 0 -8 9 140.54 11.51 0 -8 -9 149.73 11.98 0 8 9 133.77 11.13 0 -8 9 156.77 12.26 0 -8 10 51.50 4.82 0 -8 -10 48.17 4.85 0 8 10 49.89 5.31 0 -8 10 53.17 4.79 0 8 -10 50.57 4.45 0 -8 11 227.89 11.80 0 -8 -11 200.41 10.37 0 8 11 201.55 10.41 0 -8 11 218.43 10.75 0 8 -11 216.97 10.34 0 -8 12 52.42 6.36 0 -8 -12 52.60 5.81 0 8 12 46.27 5.95 0 -8 12 36.56 3.86 0 -8 13 24.22 5.22 0 -8 -13 25.93 4.93 0 8 13 20.77 4.80 0 -8 13 28.70 5.29 0 -8 14 30.14 5.52 0 -8 -14 41.83 6.56 0 8 14 37.84 6.09 0 -8 14 29.78 4.50 0 -8 15 81.28 8.41 0 -8 -15 98.55 10.51 0 8 15 60.19 6.22 0 -8 15 86.66 8.92 0 -8 16 100.97 13.03 0 -8 -16 84.06 8.55 0 8 16 103.85 10.80 0 -8 16 83.33 7.49 0 -8 17 31.77 3.79 0 -8 -17 44.25 5.96 0 8 17 37.37 5.51 0 -8 17 28.72 2.91 0 -8 18 15.45 4.90 0 -8 -18 11.80 3.61 0 -8 18 26.87 4.09 0 -8 19 24.18 5.64 0 -8 -19 23.43 4.21 0 8 19 34.88 6.29 0 -8 19 25.12 4.25 0 -8 20 0.96 2.49 0 -8 -20 11.18 5.34 0 8 20 6.42 3.39 0 -8 20 3.21 1.85 0 -8 21 17.46 5.29 0 -8 -21 17.97 4.01 0 8 21 15.45 5.89 0 -8 21 19.04 3.82 0 -8 22 17.32 5.64 0 -8 -22 19.92 4.99 0 8 22 9.78 3.59 0 -8 22 5.11 2.64 0 -8 23 7.58 3.24 0 -8 -23 17.03 5.84 0 8 23 3.75 3.43 0 -8 23 3.82 2.64 0 -8 24 12.09 6.65 0 -8 -24 18.29 6.64 0 8 24 11.59 5.66 0 -8 24 3.21 2.16 0 -8 25 3.62 3.47 0 -8 -25 10.28 5.15 0 8 25 4.12 3.46 0 -8 25 2.57 2.10 0 -9 0 0.36 1.61 0 9 0 0.94 1.43 0 -9 0 -0.43 1.14 0 -9 -1 64.59 5.64 0 9 1 72.39 6.33 0 9 -1 96.90 6.59 0 9 1 81.32 8.03 0 -9 1 83.97 8.46 0 -9 -1 78.01 6.71 0 -9 2 65.74 5.43 0 9 -2 70.33 5.56 0 -9 -2 50.33 4.31 0 9 2 54.59 4.47 0 9 -2 77.05 6.06 0 -9 2 64.55 6.82 0 9 2 69.56 7.13 0 -9 -2 54.31 4.30 0 -9 3 71.41 6.02 0 9 -3 74.44 5.82 0 -9 -3 79.74 6.58 0 9 3 83.40 6.66 0 -9 3 85.67 6.57 0 9 3 74.86 6.23 0 -9 -3 81.39 6.49 0 -9 -4 4.25 2.56 0 9 4 1.92 1.31 0 -9 4 1.12 0.88 0 9 4 4.15 2.08 0 -9 -4 1.50 0.87 0 -9 5 27.69 3.03 0 -9 -5 28.06 3.00 0 9 5 24.05 2.48 0 -9 5 32.15 4.90 0 -9 5 31.33 2.54 0 -9 -6 0.95 1.77 0 9 6 2.56 1.40 0 9 6 4.14 2.01 0 -9 6 2.98 0.93 0 -9 7 363.84 12.66 0 -9 -7 341.51 11.86 0 9 7 365.59 13.05 0 -9 7 323.19 31.58 0 -9 8 129.62 10.97 0 -9 -8 130.05 10.60 0 -9 8 124.59 9.87 0 -9 9 30.84 4.36 0 -9 -9 31.42 4.03 0 9 9 35.08 5.12 0 -9 9 29.36 3.35 0 -9 10 88.89 8.46 0 -9 -10 90.26 8.28 0 9 10 104.04 9.22 0 -9 10 98.09 8.57 0 -9 11 158.16 12.86 0 -9 -11 164.25 13.27 0 9 11 188.68 10.26 0 -9 11 155.94 12.19 0 -9 12 47.75 5.85 0 -9 -12 53.94 6.10 0 9 12 46.40 5.82 0 -9 12 42.92 4.48 0 -9 13 45.06 5.70 0 -9 -13 50.79 5.67 0 9 13 45.38 6.26 0 -9 13 40.05 5.53 0 -9 14 8.34 3.83 0 -9 -14 9.50 2.65 0 9 14 15.45 4.34 0 -9 14 9.96 2.71 0 -9 15 64.56 7.31 0 -9 -15 86.27 8.05 0 9 15 80.34 8.08 0 -9 15 65.23 5.76 0 -9 16 75.61 6.74 0 -9 -16 77.07 6.42 0 9 16 78.09 8.32 0 -9 16 73.34 5.57 0 -9 17 10.10 4.00 0 -9 -17 16.60 5.48 0 9 17 8.29 3.23 0 -9 17 17.66 4.24 0 -9 18 21.91 5.55 0 -9 -18 22.35 4.30 0 9 18 9.34 3.65 0 -9 18 10.52 3.88 0 -9 19 29.39 5.45 0 -9 -19 39.29 5.21 0 -9 19 26.69 3.99 0 -9 20 13.15 5.83 0 -9 -20 13.22 4.67 0 9 20 5.41 3.41 0 -9 20 15.71 4.03 0 -9 21 3.12 1.72 0 -9 -21 -3.21 2.50 0 9 21 7.63 3.73 0 -9 21 1.02 1.74 0 -9 22 8.20 3.24 0 -9 -22 2.03 2.68 0 9 22 6.30 3.38 0 -9 22 0.28 1.76 0 -9 23 6.04 3.45 0 -9 -23 15.87 5.92 0 9 23 1.45 3.51 0 -9 23 1.55 1.80 0 -9 -24 10.32 5.46 0 9 24 -1.08 3.25 0 -9 24 3.34 2.39 0 -9 25 3.10 1.94 0 -9 -25 13.37 6.37 0 9 25 0.37 3.16 0 -10 0 124.34 8.18 0 10 0 102.24 7.79 0 10 0 118.98 9.56 0 -10 0 115.27 8.61 0 -10 1 40.43 3.59 0 -10 -1 50.52 4.53 0 10 1 61.87 5.25 0 10 -1 53.24 4.49 0 10 1 62.57 5.68 0 -10 1 56.33 4.55 0 -10 -1 55.42 4.57 0 -10 -2 328.93 17.18 0 10 2 356.45 18.47 0 10 -2 369.24 19.04 0 10 2 382.10 20.90 0 -10 2 362.79 18.70 0 -10 -2 377.57 19.52 0 -10 3 347.39 18.29 0 -10 -3 407.87 12.08 0 10 3 323.72 16.93 0 -10 3 370.03 19.79 0 10 3 366.57 19.27 0 -10 -3 366.88 19.10 0 -10 -4 220.41 11.96 0 10 4 205.80 12.46 0 -10 4 218.92 25.44 0 10 4 242.58 13.40 0 -10 5 7.20 2.41 0 -10 -5 9.83 1.81 0 10 5 12.70 1.86 0 -10 5 12.22 2.40 0 10 5 19.79 3.50 0 -10 6 449.98 15.35 0 -10 -6 442.45 14.55 0 -10 6 392.04 12.59 0 -10 6 407.22 13.10 0 -10 7 416.93 14.44 0 -10 -7 420.70 14.27 0 10 7 389.10 13.77 0 -10 7 369.48 12.00 0 -10 8 94.53 8.46 0 -10 -8 91.75 7.85 0 10 8 95.37 8.69 0 -10 8 77.75 6.50 0 -10 9 140.22 11.70 0 -10 -9 162.43 13.33 0 10 9 173.99 9.88 0 -10 9 151.42 11.83 0 -10 10 222.32 11.32 0 -10 -10 223.93 11.17 0 10 10 198.75 10.53 0 -10 10 191.94 9.33 0 -10 11 68.17 8.37 0 -10 -11 86.87 10.20 0 10 11 93.73 11.25 0 -10 12 32.99 5.73 0 -10 -12 36.67 5.62 0 10 12 26.41 6.04 0 -10 12 31.59 4.66 0 -10 13 8.63 3.49 0 -10 -13 17.78 3.10 0 10 13 14.69 3.66 0 -10 13 17.95 2.30 0 -10 14 2.84 2.53 0 -10 -14 14.49 4.00 0 10 14 6.87 3.50 0 -10 14 4.58 1.38 0 -10 15 63.08 6.43 0 -10 -15 65.92 6.83 0 10 15 76.98 8.36 0 -10 15 65.64 5.81 0 -10 16 7.03 3.79 0 -10 -16 9.21 2.38 0 10 16 10.92 4.89 0 -10 16 9.70 2.57 0 -10 17 9.95 3.77 0 -10 -17 15.09 4.81 0 10 17 25.97 6.17 0 -10 17 7.97 2.70 0 -10 18 12.32 5.79 0 -10 -18 5.97 2.54 0 10 18 7.76 4.97 0 -10 18 7.82 3.52 0 -10 19 15.09 5.83 0 -10 -19 20.76 4.52 0 10 19 10.81 3.92 0 -10 19 7.77 2.13 0 -10 20 9.70 4.00 0 -10 -20 1.98 2.65 0 10 20 6.47 4.72 0 -10 20 2.73 2.52 0 -10 21 8.03 3.37 0 -10 -21 13.21 4.02 0 -10 21 14.51 3.59 0 -10 22 2.14 2.35 0 -10 -22 3.87 2.89 0 10 22 6.51 3.31 0 -10 22 2.90 1.85 0 -10 23 3.21 2.70 0 -10 -23 2.07 2.51 0 10 23 15.70 6.26 0 -10 23 7.50 3.23 0 -10 24 7.11 2.66 0 -10 -24 3.76 3.33 0 10 24 0.38 2.89 0 -11 0 4.03 2.57 0 11 0 -0.98 1.60 0 -11 0 5.07 2.26 0 -11 1 238.09 13.15 0 -11 -1 202.01 12.38 0 11 -1 240.61 14.19 0 11 1 246.04 15.17 0 -11 1 224.75 11.93 0 -11 -1 219.90 11.76 0 -11 2 41.55 3.85 0 -11 -2 46.10 4.34 0 11 -2 47.01 4.75 0 -11 2 39.71 6.18 0 -11 -2 33.42 3.05 0 -11 -3 409.47 12.16 0 -11 3 456.47 13.44 0 11 3 417.68 13.17 0 -11 -3 427.06 12.40 0 -11 -4 416.84 13.88 0 -11 4 428.18 15.24 0 11 4 455.25 15.41 0 -11 -5 129.40 10.36 0 -11 5 127.63 10.01 0 11 5 118.63 12.23 0 -11 6 289.54 17.68 0 -11 -6 275.41 16.83 0 -11 6 276.10 16.59 0 11 6 293.12 18.36 0 -11 6 272.40 16.22 0 -11 7 335.10 12.56 0 -11 -7 337.55 11.79 0 -11 7 311.03 18.47 0 11 7 318.79 31.67 0 -11 7 287.34 17.07 0 -11 8 6.94 3.20 0 -11 -8 2.31 1.91 0 11 8 2.33 2.42 0 -11 8 2.41 0.92 0 -11 9 109.95 9.49 0 -11 -9 133.74 11.23 0 11 9 119.88 10.31 0 -11 9 102.52 8.23 0 -11 10 57.96 7.59 0 -11 -10 45.92 5.41 0 11 10 51.30 5.86 0 -11 10 57.10 6.77 0 -11 11 32.00 4.96 0 -11 -11 19.29 3.70 0 11 11 28.48 5.47 0 -11 11 26.40 4.35 0 -11 12 47.28 5.49 0 -11 -12 58.11 9.78 0 11 12 58.26 7.00 0 -11 12 46.42 4.76 0 -11 13 95.63 10.16 0 -11 -13 96.11 9.75 0 11 13 107.78 11.25 0 -11 13 98.06 9.64 0 -11 14 4.54 2.57 0 -11 -14 18.17 4.79 0 11 14 19.91 5.71 0 -11 14 15.76 3.14 0 -11 15 13.47 4.22 0 -11 -15 17.97 3.78 0 11 15 20.05 5.67 0 -11 15 12.83 2.47 0 -11 16 44.37 5.62 0 -11 -16 45.05 5.76 0 11 16 43.16 6.85 0 -11 16 37.09 3.42 0 -11 17 9.80 4.40 0 -11 -17 17.85 4.69 0 11 17 12.47 5.39 0 -11 17 20.44 3.12 0 -11 18 19.66 4.92 0 -11 -18 19.03 4.91 0 11 18 16.99 5.64 0 -11 18 17.91 3.99 0 -11 19 1.45 2.85 0 11 19 9.44 4.76 0 -11 19 2.77 1.55 0 -11 20 22.07 4.90 0 -11 -20 23.78 4.91 0 11 20 20.89 3.23 0 -11 20 11.37 2.61 0 -11 21 8.50 3.52 0 -11 -21 11.50 4.16 0 11 21 16.10 6.08 0 -11 21 5.69 2.50 0 -11 22 9.96 3.28 0 -11 -22 12.01 4.41 0 -11 22 4.49 2.29 0 -11 23 7.28 4.62 0 -11 -23 9.34 3.39 0 11 23 9.70 4.78 0 -11 24 5.34 4.30 0 -11 -24 6.33 3.43 0 11 24 4.65 3.42 0 -12 0 63.07 6.81 0 12 0 76.18 7.29 0 -12 0 62.59 6.02 0 -12 1 21.39 3.20 0 -12 -1 21.18 3.57 0 12 -1 28.76 5.72 0 12 1 31.71 5.96 0 -12 1 22.02 3.11 0 -12 -1 25.43 3.27 0 -12 2 404.44 13.82 0 -12 -2 367.16 12.45 0 12 -2 423.73 15.18 0 12 2 428.48 14.55 0 -12 2 435.85 14.27 0 -12 -2 405.22 13.45 0 -12 3 270.20 16.54 0 -12 -3 273.55 16.72 0 -12 3 251.04 16.91 0 12 3 254.80 15.94 0 -12 4 13.74 3.00 0 -12 -4 22.22 3.47 0 -12 4 15.43 3.22 0 12 4 17.89 3.90 0 -12 5 8.03 2.45 0 -12 -5 7.86 2.23 0 -12 5 2.06 1.12 0 12 5 5.26 2.21 0 -12 -6 204.77 10.25 0 -12 6 196.49 10.33 0 12 6 191.35 10.44 0 -12 6 185.38 8.82 0 -12 7 84.93 7.74 0 -12 -7 72.64 6.95 0 -12 7 78.72 7.92 0 12 7 87.56 8.55 0 -12 7 76.49 6.73 0 -12 8 81.23 8.00 0 -12 -8 91.30 8.47 0 -12 8 76.54 9.45 0 12 8 86.10 8.36 0 -12 8 88.44 7.68 0 -12 9 42.35 5.14 0 -12 -9 42.33 5.06 0 12 9 47.34 5.93 0 -12 9 43.43 4.32 0 -12 10 14.18 3.23 0 -12 -10 15.82 3.37 0 12 10 20.79 4.44 0 -12 10 12.41 2.45 0 -12 11 39.93 6.12 0 -12 -11 31.31 5.00 0 12 11 43.38 7.23 0 -12 11 35.19 5.12 0 -12 12 38.53 5.46 0 -12 -12 54.53 6.02 0 12 12 52.65 6.24 0 -12 12 49.98 5.35 0 -12 13 2.41 2.57 0 -12 -13 5.22 2.98 0 12 13 1.80 2.90 0 -12 13 3.16 1.38 0 -12 14 73.34 7.77 0 -12 -14 65.63 6.93 0 12 14 76.46 7.68 0 -12 14 68.15 5.74 0 -12 15 83.40 7.23 0 -12 -15 83.75 9.60 0 12 15 80.85 7.28 0 -12 15 76.30 5.37 0 -12 16 4.33 3.13 0 -12 -16 8.80 3.47 0 12 16 7.84 3.63 0 -12 16 2.68 2.18 0 -12 17 12.79 4.14 0 -12 -17 13.85 4.66 0 12 17 5.50 3.41 0 -12 17 8.58 2.76 0 -12 18 11.31 3.73 0 -12 -18 15.97 4.47 0 12 18 29.86 6.43 0 -12 18 14.53 3.25 0 -12 19 1.09 2.85 0 -12 -19 6.52 3.80 0 12 19 3.94 3.09 0 -12 19 1.24 1.52 0 -12 20 7.88 3.69 0 -12 -20 6.83 3.75 0 12 20 -1.40 3.22 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0 -13 -9 13.80 3.05 0 -13 9 6.28 2.24 0 13 9 13.06 3.45 0 -13 9 13.19 2.67 0 -13 10 40.83 6.15 0 -13 -10 38.89 5.85 0 13 10 44.33 5.91 0 -13 10 35.69 4.96 0 -13 11 24.97 4.98 0 -13 -11 21.12 4.89 0 13 11 22.05 6.38 0 -13 11 20.19 3.82 0 -13 12 21.67 5.33 0 -13 -12 27.65 4.78 0 13 12 22.68 5.81 0 -13 13 14.50 3.90 0 -13 -13 19.38 4.99 0 13 13 22.34 5.84 0 -13 13 14.77 3.13 0 -13 14 26.03 4.62 0 -13 -14 34.13 4.85 0 13 14 32.47 5.61 0 -13 14 26.48 2.49 0 -13 15 114.17 13.30 0 -13 -15 99.62 11.80 0 13 15 102.93 12.84 0 -13 15 87.24 9.67 0 -13 16 49.25 9.68 0 -13 -16 33.96 8.20 0 13 16 35.14 6.41 0 -13 16 27.81 3.42 0 -13 17 42.60 6.59 0 -13 -17 40.37 5.19 0 13 17 50.91 7.66 0 -13 17 35.52 3.89 0 -13 18 131.92 44.98 0 -13 -18 107.29 13.39 0 13 18 128.44 43.68 0 -13 19 11.19 4.07 0 -13 -19 15.77 4.54 0 13 19 9.16 3.65 0 -13 19 13.42 3.57 0 -13 20 8.73 3.38 0 -13 -20 2.95 2.89 0 13 20 -0.70 3.37 0 -13 21 -2.70 2.60 0 -13 -21 4.23 2.05 0 13 21 1.50 3.37 0 -13 22 3.84 3.47 0 -13 -22 5.00 3.78 0 13 22 6.28 3.66 0 -13 23 11.54 6.78 0 -13 -23 1.44 2.01 0 13 23 6.59 3.75 0 -14 0 329.70 15.51 0 14 0 337.14 19.53 0 -14 1 70.67 6.71 0 -14 -1 79.63 7.49 0 14 -1 93.99 8.48 0 14 1 85.72 7.77 0 -14 1 92.62 8.17 0 -14 2 5.70 2.61 0 -14 -2 4.28 1.73 0 14 -2 4.94 1.71 0 14 2 7.54 2.40 0 -14 2 3.77 1.16 0 -14 3 109.91 9.34 0 -14 -3 98.78 8.74 0 14 3 105.37 8.91 0 -14 3 121.94 10.72 0 -14 4 65.27 7.79 0 -14 -4 73.40 6.87 0 14 4 91.95 10.68 0 -14 4 66.27 7.67 0 -14 5 8.75 2.34 0 -14 -5 1.43 1.72 0 -14 5 3.75 1.38 0 14 5 4.25 1.54 0 -14 6 31.56 4.66 0 -14 -6 23.15 3.82 0 -14 6 22.41 4.20 0 14 6 26.02 4.90 0 -14 6 23.13 2.97 0 -14 -7 3.16 1.86 0 -14 7 1.09 0.65 0 14 7 2.81 2.73 0 -14 7 2.59 1.40 0 -14 8 40.06 6.09 0 -14 -8 36.69 5.64 0 -14 8 24.46 6.56 0 14 8 47.29 6.20 0 -14 8 39.92 5.40 0 -14 9 83.04 7.74 0 -14 -9 77.74 6.87 0 -14 9 63.30 6.67 0 14 9 87.69 8.68 0 -14 9 76.25 5.98 0 -14 10 41.86 5.10 0 -14 -10 49.31 6.08 0 -14 10 23.93 6.94 0 14 10 37.50 4.61 0 -14 10 34.76 3.54 0 -14 11 6.53 2.49 0 -14 -11 5.17 2.73 0 -14 11 8.25 2.33 0 14 11 7.31 3.17 0 -14 11 7.33 2.08 0 -14 12 12.99 4.08 0 -14 -12 18.78 4.77 0 14 12 10.02 4.54 0 -14 12 19.09 3.59 0 -14 13 6.94 2.75 0 -14 -13 10.67 4.35 0 14 13 4.92 2.85 0 -14 13 5.22 2.18 0 -14 14 27.81 5.00 0 -14 -14 29.15 6.68 0 14 14 39.67 6.87 0 -14 14 27.26 2.91 0 -14 15 -0.39 2.59 0 -14 -15 1.68 2.02 0 14 15 -0.13 3.57 0 -14 15 8.82 2.57 0 -14 16 6.18 3.03 0 -14 -16 11.73 3.79 0 14 16 5.60 3.67 0 -14 16 9.69 2.20 0 -14 17 39.14 7.05 0 -14 -17 54.09 7.51 0 14 17 64.95 10.08 0 -14 17 42.14 5.49 0 -14 18 11.53 3.90 0 -14 -18 12.61 3.84 0 14 18 -0.39 3.19 0 -14 18 8.08 3.00 0 -14 19 2.09 2.61 0 -14 -19 -0.03 2.10 0 14 19 0.94 3.46 0 -14 20 7.04 3.17 0 -14 21 12.32 5.67 0 -14 -21 5.70 2.95 0 14 21 4.23 3.57 0 -14 22 3.46 2.52 0 -14 -22 3.84 2.15 0 14 22 9.36 4.44 0 -14 23 8.35 3.98 0 -14 -23 -1.22 2.00 0 14 23 10.22 5.35 0 -15 0 3.43 2.56 0 15 0 3.03 1.53 0 -15 1 65.52 12.05 0 -15 -1 79.99 9.56 0 15 -1 86.28 10.47 0 15 1 96.60 6.99 0 -15 1 71.31 8.08 0 -15 2 17.53 3.67 0 -15 -2 13.76 3.25 0 15 -2 19.44 3.67 0 15 2 19.59 5.51 0 -15 2 16.78 2.80 0 -15 3 21.57 3.35 0 -15 -3 16.27 3.35 0 15 3 26.70 4.57 0 -15 3 19.11 3.13 0 -15 4 220.08 13.45 0 -15 -4 255.08 15.28 0 15 4 240.27 16.90 0 -15 4 232.71 14.56 0 -15 5 86.40 10.48 0 -15 -5 77.09 9.22 0 15 5 93.94 12.07 0 -15 5 71.03 9.04 0 -15 6 76.40 7.30 0 -15 -6 83.47 7.15 0 -15 6 67.14 6.54 0 15 6 81.38 8.67 0 -15 7 2.49 2.11 0 -15 -7 9.34 3.40 0 -15 7 -0.19 0.59 0 15 7 4.45 2.21 0 -15 7 3.27 1.40 0 -15 -8 3.30 2.12 0 -15 8 3.15 1.57 0 15 8 6.28 2.50 0 -15 8 3.27 1.07 0 -15 9 5.88 2.71 0 -15 -9 6.15 2.82 0 -15 9 1.36 0.82 0 15 9 7.18 3.90 0 -15 9 6.96 1.97 0 -15 10 2.96 2.24 0 -15 -10 5.93 2.20 0 -15 10 -0.25 0.81 0 15 10 5.05 2.90 0 -15 10 0.55 0.89 0 -15 11 25.70 4.68 0 -15 -11 23.34 4.89 0 15 11 12.65 3.80 0 -15 11 29.06 3.40 0 -15 12 16.05 4.81 0 -15 -12 3.91 2.26 0 15 12 9.94 4.51 0 -15 12 11.98 2.09 0 -15 13 4.13 4.02 0 -15 -13 11.72 4.24 0 15 13 1.93 2.80 0 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32.46 4.28 -4 7 2 30.31 3.66 4 -7 -1 109.40 8.94 -4 7 1 133.05 10.28 -4 -7 1 136.17 11.08 -4 7 1 124.49 9.75 4 -7 0 26.91 5.20 -4 7 0 22.95 2.93 -4 -7 0 27.28 4.35 -4 7 0 19.71 2.60 4 -7 1 75.88 6.87 -4 7 -1 76.75 6.67 -4 -7 -1 84.01 8.24 4 7 1 88.24 9.03 -4 7 -1 77.60 6.85 -4 7 -1 82.86 7.13 4 -7 2 22.71 4.94 -4 -7 -2 20.12 3.68 4 7 2 24.18 5.27 -4 7 -2 16.76 3.63 -4 7 -2 20.26 1.85 4 -7 3 26.76 3.76 -4 -7 -3 30.26 4.54 -4 7 -3 28.03 3.18 -4 7 -3 30.87 2.28 4 -7 4 339.56 19.64 4 7 4 346.41 19.71 -4 7 -4 305.47 13.78 4 -7 5 160.51 16.74 -4 -7 -5 189.60 10.27 4 7 5 175.23 14.05 -4 7 -5 164.13 12.48 4 -7 6 269.75 17.53 -4 -7 -6 286.72 17.73 4 7 6 262.98 24.21 -4 7 -6 257.55 14.67 4 -7 7 151.18 9.78 -4 -7 -7 158.41 10.77 4 7 7 142.99 12.47 -4 7 -7 136.07 7.94 4 -7 8 43.45 8.43 -4 -7 -8 69.09 7.75 4 -7 8 55.56 5.51 4 7 8 61.96 12.32 -4 7 -8 38.88 5.84 4 -7 9 45.25 9.12 -4 -7 -9 38.06 5.49 4 -7 9 43.56 7.38 4 7 9 52.49 14.11 -4 7 -9 33.67 3.11 4 -7 10 131.82 13.36 -4 -7 -10 150.99 15.25 4 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8 -4 100.67 6.21 -5 8 -4 94.46 7.27 5 -8 5 146.06 14.74 -5 -8 -5 210.33 20.96 5 8 5 174.09 18.06 -5 8 -5 142.52 13.37 -5 8 -5 167.47 15.74 5 -8 6 2.84 2.36 -5 -8 -6 4.77 3.04 5 8 6 8.99 4.63 -5 8 -6 1.01 0.63 5 -8 7 3.03 2.97 -5 -8 -7 10.92 4.41 5 8 7 9.65 4.55 -5 8 -7 6.24 1.70 5 -8 8 26.24 6.74 -5 -8 -8 37.50 5.57 5 8 8 30.78 6.14 5 -8 9 23.13 4.75 -5 -8 -9 32.65 5.38 5 8 9 21.54 7.85 5 -8 10 10.05 2.82 -5 -8 -10 7.66 4.63 5 8 10 7.24 4.18 5 -8 11 58.96 15.04 -5 -8 -11 57.54 9.91 5 8 11 52.45 14.14 5 -8 12 4.13 2.28 -5 -8 -12 6.45 3.33 5 8 12 7.16 3.76 5 -8 13 4.18 1.78 -5 -8 -13 1.36 3.02 5 8 13 5.10 3.50 5 -8 14 3.53 4.20 -5 -8 -14 7.25 3.42 5 8 14 5.12 3.76 5 -8 15 14.20 5.20 -5 -8 -15 10.04 3.21 5 8 15 2.47 3.73 5 -8 16 8.35 3.60 -5 -8 -16 3.25 3.28 5 8 16 4.98 3.17 5 -8 17 1.75 2.98 5 8 17 5.89 2.77 5 -8 18 7.55 4.21 -5 -8 -18 17.51 6.16 5 8 18 7.55 4.36 5 -8 19 2.40 1.57 5 8 19 4.80 1.85 5 -8 20 7.95 2.86 -5 -8 -20 6.13 3.64 5 8 20 6.09 2.96 -5 -9 23 6.28 2.91 -5 9 23 1.75 3.69 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5.67 -5 9 5 107.73 7.82 5 -9 -4 19.96 4.37 -5 9 4 17.88 0.93 -5 -9 4 27.26 5.15 -5 9 4 31.34 5.03 5 -9 -3 37.12 6.39 -5 9 3 32.56 4.27 -5 -9 3 49.59 5.98 -5 9 3 40.28 5.68 5 -9 -2 28.43 5.33 -5 9 2 23.00 4.85 -5 -9 2 37.54 6.43 -5 9 2 27.09 4.50 5 -9 -1 64.19 5.77 -5 9 1 51.80 5.02 -5 -9 1 64.62 6.43 -5 9 1 61.00 5.99 5 -9 0 49.93 5.49 -5 -9 0 51.15 6.29 -5 9 0 39.93 5.34 -5 9 0 53.75 5.45 5 -9 1 33.26 7.68 -5 -9 -1 37.31 6.15 -5 9 -1 30.53 4.31 -5 9 -1 38.45 5.16 5 -9 2 24.65 7.19 -5 -9 -2 32.67 5.89 5 9 2 28.87 3.96 -5 9 -2 22.31 4.40 -5 9 -2 29.58 4.05 5 -9 3 23.66 5.60 -5 -9 -3 32.81 6.37 -5 9 -3 17.26 4.34 -5 9 -3 24.97 3.06 5 -9 4 45.69 9.98 -5 -9 -4 38.65 5.86 5 9 4 44.46 10.17 -5 9 -4 43.52 4.18 -5 9 -4 43.36 4.35 5 -9 5 12.15 3.68 -5 -9 -5 4.60 3.10 5 9 5 9.64 4.15 -5 9 -5 7.59 1.87 -5 9 -5 14.49 2.85 5 -9 6 28.82 7.56 -5 -9 -6 53.90 7.02 5 9 6 42.51 10.10 -5 9 -6 24.44 4.35 -5 9 -6 43.15 3.29 5 -9 7 5.24 2.93 -5 -9 -7 1.05 3.20 5 9 7 -1.49 2.74 5 -9 8 50.74 14.68 -5 -9 -8 55.43 6.29 5 9 8 52.73 14.27 5 -9 9 20.26 5.37 -5 -9 -9 9.58 4.27 5 9 9 20.11 5.55 5 -9 10 11.11 4.69 -5 -9 -10 4.60 3.14 5 9 10 14.04 5.57 5 -9 11 10.37 3.69 -5 -9 -11 6.02 3.49 5 9 11 13.15 5.06 5 -9 12 1.60 3.41 -5 -9 -12 6.75 3.40 5 9 12 21.26 4.03 5 -9 13 12.32 3.80 5 9 13 5.66 2.47 5 -9 14 17.94 6.05 -5 -9 -14 32.89 5.38 5 9 14 21.28 7.45 5 -9 15 19.70 6.12 -5 -9 -15 39.01 7.77 5 9 15 23.86 9.45 5 -9 16 2.92 2.20 5 9 16 7.52 2.71 5 -9 17 4.10 2.66 -5 -9 -17 1.33 2.84 5 9 17 6.24 3.86 5 -9 18 2.94 3.93 -5 -9 -18 -1.50 3.05 5 9 18 4.75 3.12 5 -9 19 1.97 2.12 5 9 19 1.06 2.29 -5 -10 23 0.53 1.60 -5 10 23 8.08 3.82 -5 -10 23 0.79 2.39 -5 -10 22 1.86 1.83 -5 10 22 4.63 3.43 -5 -10 22 9.02 4.20 -5 -10 21 2.97 2.11 -5 10 21 4.47 3.24 -5 -10 21 8.05 3.80 -5 10 20 11.26 5.01 -5 -10 20 15.11 5.72 -5 -10 19 18.62 4.37 -5 10 19 5.35 3.11 -5 -10 19 14.65 4.70 -5 -10 18 2.75 2.85 -5 10 18 2.88 2.96 -5 -10 18 1.62 2.64 -5 -10 17 0.35 1.74 -5 10 17 6.21 3.50 -5 -10 17 5.93 2.99 -5 -10 16 -1.30 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-7 10 4.30 3.38 -9 7 9 4.70 2.69 -9 -7 9 4.99 3.12 -9 7 8 0.37 2.45 -9 -7 8 10.38 5.28 -9 -7 7 7.61 3.41 -9 7 7 2.48 3.32 -9 -7 7 6.08 3.44 -9 -7 6 20.20 6.15 -9 7 6 6.57 3.61 -9 -7 6 9.55 4.76 -9 -7 5 1.44 2.15 -9 7 5 3.98 3.88 -9 -7 5 11.29 4.29 -9 -7 4 5.52 3.71 -9 7 4 9.29 3.14 -9 -7 3 10.10 3.60 -9 7 3 10.77 4.28 -9 -7 2 5.72 2.76 -9 7 2 2.62 1.88 -9 -7 1 4.27 2.33 -9 -7 0 6.52 3.99 -9 -7 -1 -0.18 2.34 -9 -7 -2 11.29 4.76 -9 -7 -3 9.35 3.93 -9 -7 -4 11.04 4.81 -9 -7 -5 5.74 3.75 -9 7 -5 7.51 2.76 -9 -7 -6 5.44 2.93 -9 7 -6 1.26 2.80 -9 -7 -7 3.35 3.04 -9 7 -7 3.71 2.64 -9 -7 -8 3.85 2.80 -9 8 14 1.05 2.56 -9 -8 14 5.76 3.25 -9 8 13 6.54 3.90 -9 -8 13 3.08 3.19 -9 8 12 4.33 3.39 -9 -8 12 6.05 3.16 -9 8 11 3.89 2.40 -9 -8 11 10.44 6.67 -9 8 10 5.42 2.63 -9 -8 10 -1.94 3.10 -9 8 9 2.00 2.36 -9 -8 9 1.31 3.19 -9 -8 8 7.55 3.32 -9 8 8 14.48 4.91 -9 -8 8 -2.09 3.49 -9 -8 7 11.85 3.96 -9 8 7 7.73 3.83 -9 -8 7 8.96 3.55 -9 -8 6 3.58 2.07 -9 8 6 -2.63 1.88 -9 -8 6 6.10 3.30 -9 -8 5 10.53 4.04 -9 8 5 3.04 2.31 -9 -8 5 7.10 3.32 -9 -8 4 9.21 3.33 -9 8 4 7.58 3.32 -9 -8 3 5.29 3.09 -9 8 3 -0.11 1.46 -9 -8 2 7.91 3.26 -9 -8 1 4.07 3.63 -9 -8 0 10.30 5.39 -9 -8 -1 9.89 3.50 -9 -8 -2 6.79 4.64 -9 -8 -3 7.40 3.13 -9 -8 -4 8.20 4.38 -9 -8 -5 2.86 2.66 -9 -8 -6 4.00 4.16 -9 8 -6 4.72 2.26 -9 -8 -7 9.76 5.46 -9 8 -7 1.14 2.78 -9 9 13 19.43 8.51 -9 -9 13 5.46 3.17 -9 9 12 4.84 4.04 -9 -9 12 7.43 4.62 -9 9 11 7.42 3.60 -9 -9 11 3.85 3.15 -9 9 10 12.10 6.01 -9 -9 10 7.15 3.49 -9 9 9 9.05 4.25 -9 -9 9 8.90 3.45 -9 -9 8 1.77 1.85 -9 9 8 0.35 2.36 -9 -9 8 3.87 3.39 -9 -9 7 4.25 3.14 -9 9 7 3.72 2.16 -9 -9 7 5.48 3.32 -9 -9 6 9.34 3.21 -9 9 6 1.31 1.86 -9 -9 6 5.57 3.16 -9 -9 5 0.84 2.17 -9 9 5 11.45 4.63 -9 -9 4 -0.24 2.15 -9 -9 3 9.20 3.70 -9 -9 2 2.49 3.55 -9 -9 1 0.94 2.63 -9 -9 0 4.17 3.35 -9 -9 -1 4.60 3.32 -9 -9 -2 11.77 5.42 -9 -9 -3 21.55 9.51 -9 -9 -4 5.74 2.87 -9 -9 -5 8.30 5.47 -9 -9 -6 6.12 3.22 -9 10 12 0.01 2.32 -9 -10 12 6.16 3.69 -9 10 11 4.25 3.01 -9 -10 11 11.95 7.32 -9 10 10 9.20 4.40 -9 -10 10 13.43 7.15 -9 -10 9 4.54 2.24 -9 10 9 0.37 2.26 -9 -10 9 3.96 4.43 -9 -10 8 4.56 2.22 -9 10 8 0.63 2.09 -9 -10 8 7.39 5.03 -9 -10 7 7.05 3.36 -9 10 7 0.65 1.78 -9 -10 7 10.51 5.24 -9 -10 6 12.70 4.76 -9 -10 6 3.68 3.16 -9 -10 5 4.69 2.36 -9 -10 4 8.19 3.18 -9 -10 3 1.93 2.49 -9 -10 2 3.72 2.46 -9 -10 1 5.92 3.37 -9 -10 0 7.42 3.80 -9 -10 -1 8.91 3.83 -9 -10 -2 2.36 2.57 -9 -10 -3 1.47 2.61 -9 -10 -4 0.94 2.87 -9 -10 -5 9.56 5.24 -9 11 11 3.17 2.31 -9 -11 11 3.15 3.40 -9 11 10 4.07 3.15 -9 -11 10 2.01 3.53 -9 -11 9 10.79 5.93 -9 11 9 -1.27 1.92 -9 -11 9 4.57 3.59 -9 -11 8 1.64 2.16 -9 -11 8 10.05 6.16 -9 -11 7 4.99 3.04 -9 -11 7 20.02 9.69 -9 -11 6 3.45 1.92 -9 -11 6 6.94 3.13 -9 -11 5 6.46 2.26 -9 -11 4 1.51 2.55 -9 -11 3 1.70 2.45 -9 -11 2 11.56 4.64 -9 -11 1 6.07 4.63 -9 -11 0 0.10 2.65 -9 -11 -1 3.11 2.50 -9 -11 -2 1.02 2.37 -9 -11 -3 3.07 2.76 -9 -11 -4 0.81 2.64 -9 -12 10 1.66 2.02 -9 -12 10 12.61 5.82 -9 -12 9 -0.73 1.98 -9 -12 9 4.36 3.87 -9 -12 8 2.90 2.13 -9 -12 8 9.12 4.75 -9 -12 7 19.17 8.80 -9 -12 7 5.54 3.10 -9 -12 6 1.36 2.16 -9 -12 5 1.10 2.33 -9 -12 4 6.79 3.55 -9 -12 3 8.21 3.33 -9 -12 2 11.10 5.29 -9 -12 1 5.23 2.67 -9 -12 0 0.82 2.63 -9 -12 -1 7.38 3.79 -9 -12 -2 2.00 2.74 -9 -12 -3 7.83 3.98 -9 -13 8 5.05 3.28 -9 -13 8 11.52 6.35 -9 -13 7 5.70 2.64 -9 -13 7 3.23 3.34 -9 -13 6 -0.04 2.23 -9 -13 5 0.70 2.09 -9 -13 4 6.04 2.82 -9 -13 3 1.36 2.65 -9 -13 2 2.38 2.65 -9 -13 1 9.13 4.98 -9 -13 0 4.52 2.68 -9 -13 -1 10.22 5.42 -9 -14 5 4.84 2.54 -9 -14 4 8.16 4.51 -9 -14 3 -1.07 2.69 -9 -14 2 -0.11 2.28 -10 0 10 5.52 3.95 -10 0 9 -0.23 2.75 -10 0 8 5.29 3.05 -10 0 7 6.05 2.65 -10 0 6 3.88 3.83 -10 0 5 25.42 11.85 -10 0 4 10.39 5.99 -10 0 3 14.18 6.88 -10 0 2 10.02 5.93 -10 0 1 8.99 4.57 -10 0 0 4.42 2.85 -10 0 -1 9.47 4.93 -10 0 -2 -1.42 2.07 -10 1 10 0.19 2.86 -10 -1 10 0.92 2.67 -10 1 9 18.52 8.31 -10 1 8 2.32 2.71 -10 -1 8 10.37 5.42 -10 1 7 -0.14 2.61 -10 -1 7 5.18 2.96 -10 1 6 10.38 6.24 -10 -1 6 5.89 2.79 -10 1 5 6.26 3.89 -10 -1 5 1.30 2.77 -10 1 4 1.79 2.57 -10 -1 4 4.97 2.80 -10 1 3 4.01 2.62 -10 -1 3 6.78 3.35 -10 1 2 23.94 10.82 -10 -1 2 12.68 6.65 -10 1 1 6.10 2.70 -10 -1 1 25.90 11.47 -10 1 0 9.83 5.40 -10 -1 0 9.09 4.07 -10 1 -1 7.61 4.08 -10 -1 -1 2.97 2.42 -10 1 -2 6.88 3.99 -10 2 9 11.08 5.87 -10 -2 9 8.68 5.15 -10 2 8 5.50 4.36 -10 -2 8 -3.05 2.67 -10 2 7 6.41 3.70 -10 -2 7 13.35 7.21 -10 2 6 -2.16 2.31 -10 -2 6 4.88 2.92 -10 2 5 8.40 4.50 -10 -2 5 1.04 2.93 -10 2 4 3.05 3.45 -10 -2 4 6.48 3.88 -10 2 3 5.89 3.58 -10 -2 3 5.33 3.96 -10 2 2 4.60 2.69 -10 -2 2 0.71 2.75 -10 2 1 1.00 1.93 -10 -2 1 14.63 7.59 -10 -2 0 7.49 2.91 -10 2 -1 2.96 2.29 -10 -2 -2 4.73 3.08 -10 2 -2 4.40 3.08 -10 3 9 4.71 3.93 -10 -3 9 3.33 3.04 -10 3 8 11.75 5.54 -10 -3 8 3.31 3.20 -10 3 7 -0.17 2.33 -10 -3 7 3.82 3.00 -10 3 6 3.67 2.38 -10 -3 6 1.53 2.72 -10 3 5 8.31 4.79 -10 -3 5 8.21 3.74 -10 3 4 0.08 2.16 -10 -3 4 3.65 3.20 -10 3 3 2.78 2.20 -10 -3 3 11.05 6.25 -10 3 2 3.63 3.68 -10 -3 2 6.03 2.93 -10 3 1 4.39 2.36 -10 -3 1 7.07 3.63 -10 3 0 9.40 4.92 -10 -3 -1 9.22 5.01 -10 -3 -2 2.20 2.09 -10 4 9 7.38 4.67 -10 -4 9 20.20 9.11 -10 4 8 1.48 2.24 -10 -4 8 8.52 4.36 -10 4 7 5.64 2.62 -10 -4 7 9.38 5.62 -10 4 6 13.41 5.93 -10 -4 6 7.06 3.71 -10 4 5 1.89 2.17 -10 -4 5 4.28 3.11 -10 4 4 1.70 2.85 -10 -4 4 7.66 3.68 -10 4 3 2.94 2.09 -10 -4 3 3.45 2.91 -10 4 2 8.68 4.42 -10 -4 2 40.93 16.15 -10 4 1 5.50 3.30 -10 -4 0 11.21 5.37 -10 -4 -1 0.21 1.91 -10 5 8 3.08 2.51 -10 -5 8 11.51 6.06 -10 5 7 6.74 4.46 -10 -5 7 1.04 2.76 -10 5 6 7.77 3.28 -10 -5 6 9.59 5.61 -10 5 5 3.93 2.04 -10 -5 5 5.26 3.50 -10 5 4 5.53 3.06 -10 -5 4 22.99 10.30 -10 5 3 3.39 2.23 -10 -5 3 4.91 3.01 -10 -5 2 -0.08 2.41 -10 -5 0 1.79 1.98 -10 -5 -1 2.58 2.00 -10 -6 7 4.84 3.21 -10 6 6 5.24 3.01 -10 -6 6 2.14 3.16 -10 6 5 6.86 3.35 -10 -6 5 4.97 4.12 -10 -6 4 1.33 3.03 -10 -6 3 8.18 5.10 -10 -6 1 0.10 1.93 -10 -6 0 5.43 2.20 -10 -7 5 6.58 4.67 -10 -7 4 5.47 3.91 -10 -7 3 3.55 2.71 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 57489 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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_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 O1 O 0.9878(11) 0.1875(4) 0.6597(4) 0.083(2) Uani 1 1 d . . . . . O2 O 0.9868(10) 0.0490(4) 0.4572(4) 0.080(2) Uani 1 1 d . . . . . O3 O 0.5868(10) 0.1083(4) 0.2234(4) 0.083(2) Uani 1 1 d . . . . . O4 O 0.2086(10) 0.3158(4) 0.2168(4) 0.084(2) Uani 1 1 d . . . . . O5 O 0.2278(9) 0.4520(3) 0.4221(3) 0.0673(18) Uani 1 1 d . . . . . O6 O 0.7415(10) 0.5213(4) 0.6685(4) 0.084(2) Uani 1 1 d . . . . . N1 N 1.0840(13) 0.1034(6) 0.6145(5) 0.089(3) Uani 1 1 d . . . . . N2 N 1.0811(11) 0.0671(5) 0.5639(5) 0.078(3) Uani 1 1 d . . . . . N3 N 0.8399(10) 0.1185(4) 0.5095(4) 0.067(2) Uani 1 1 d . . . . . N4 N 0.8434(10) 0.1543(4) 0.5606(4) 0.068(2) Uani 1 1 d . . . . . N5 N 0.1187(11) 0.3969(5) 0.2660(5) 0.075(2) Uani 1 1 d . . . . . N6 N 0.1223(10) 0.4309(4) 0.3165(5) 0.072(2) Uani 1 1 d . . . . . N7 N 0.3540(9) 0.3745(3) 0.3724(4) 0.0557(19) Uani 1 1 d . . . . . N8 N 0.3481(9) 0.3387(3) 0.3198(4) 0.0544(18) Uani 1 1 d . . . . . N9 N 0.7410(11) 0.4224(4) 0.6343(4) 0.064(2) Uani 1 1 d . . . . . C1 C 0.9743(13) 0.1485(5) 0.6083(6) 0.072(3) Uani 1 1 d . . . . . C2 C 0.9686(12) 0.0809(6) 0.5105(6) 0.074(3) Uani 1 1 d . . . . . C3 C 0.8858(12) 0.0668(5) 0.3986(5) 0.063(3) Uani 1 1 d . . . . . C4 C 0.7581(17) 0.0288(5) 0.3734(6) 0.079(3) Uani 1 1 d . . . . . H4 H 0.737926 -0.007244 0.395748 0.095 Uiso 1 1 calc R . . . . C5 C 0.6602(16) 0.0431(5) 0.3160(6) 0.076(3) Uani 1 1 d . . . . . H5 H 0.570627 0.017112 0.298442 0.092 Uiso 1 1 calc R . . . . C6 C 0.6897(13) 0.0943(5) 0.2834(5) 0.070(3) Uani 1 1 d . . . . . C7 C 0.8199(18) 0.1319(7) 0.3076(7) 0.110(5) Uani 1 1 d . . . . . H7 H 0.841896 0.167634 0.285121 0.132 Uiso 1 1 calc R . . . . C8 C 0.9151(16) 0.1168(7) 0.3639(8) 0.108(5) Uani 1 1 d . . . . . H8 H 1.007328 0.142044 0.380393 0.129 Uiso 1 1 calc R . . . . C9 C 0.4942(12) 0.1603(5) 0.2235(4) 0.062(3) Uani 1 1 d . . . . . C10 C 0.5410(14) 0.2106(6) 0.1914(5) 0.071(3) Uani 1 1 d . . . . . H10 H 0.640281 0.209254 0.170925 0.086 Uiso 1 1 calc R . . . . C11 C 0.4494(14) 0.2614(6) 0.1884(5) 0.069(3) Uani 1 1 d . . . . . H11 H 0.481104 0.295643 0.165499 0.083 Uiso 1 1 calc R . . . . C12 C 0.3052(12) 0.2624(5) 0.2204(5) 0.067(3) Uani 1 1 d . . . . . C13 C 0.2556(14) 0.2120(6) 0.2508(6) 0.078(3) Uani 1 1 d . . . . . H13 H 0.155803 0.213116 0.271009 0.093 Uiso 1 1 calc R . . . . C14 C 0.3459(13) 0.1615(6) 0.2524(5) 0.070(3) Uani 1 1 d . . . . . H14 H 0.309890 0.126563 0.273053 0.084 Uiso 1 1 calc R . . . . C15 C 0.2268(11) 0.3507(5) 0.2715(5) 0.060(2) Uani 1 1 d . . . . . C16 C 0.2357(11) 0.4175(4) 0.3696(5) 0.056(2) Uani 1 1 d . . . . . C17 C 0.3546(12) 0.4452(4) 0.4763(5) 0.060(2) Uani 1 1 d . . . . . C18 C 0.4875(16) 0.4829(5) 0.4831(5) 0.075(3) Uani 1 1 d . . . . . H18 H 0.494225 0.513541 0.451530 0.090 Uiso 1 1 calc R . . . . C19 C 0.6134(17) 0.4775(5) 0.5352(5) 0.082(4) Uani 1 1 d . . . . . H19 H 0.705673 0.504874 0.539816 0.099 Uiso 1 1 calc R . . . . C20 C 0.6083(12) 0.4318(4) 0.5824(4) 0.056(2) Uani 1 1 d . . . . . C21 C 0.4684(12) 0.3940(4) 0.5741(5) 0.061(2) Uani 1 1 d . . . . . H21 H 0.458802 0.363511 0.605512 0.073 Uiso 1 1 calc R . . . . C22 C 0.3416(13) 0.3998(5) 0.5204(5) 0.064(3) Uani 1 1 d . . . . . H22 H 0.248019 0.372998 0.514564 0.077 Uiso 1 1 calc R . . . . C23 C 0.8061(16) 0.4703(6) 0.6748(6) 0.081(4) Uani 1 1 d . . . . . C24 C 0.9569(14) 0.4547(7) 0.7241(5) 0.089(4) Uani 1 1 d . . . . . H24A H 0.998764 0.491001 0.747954 0.134 Uiso 1 1 calc GR . . . . H24B H 1.046429 0.437967 0.701580 0.134 Uiso 1 1 calc GR . . . . H24C H 0.923839 0.424973 0.754859 0.134 Uiso 1 1 calc GR . . . . C25 C 0.8055(11) 0.3628(5) 0.6428(4) 0.061(3) Uani 1 1 d . . . . . C26 C 0.8945(12) 0.3391(5) 0.5940(4) 0.061(2) Uani 1 1 d . . . . . H26 H 0.915297 0.363771 0.558484 0.073 Uiso 1 1 calc R . . . . C27 C 0.9510(12) 0.2807(6) 0.5978(4) 0.069(3) Uani 1 1 d . . . . . H27 H 1.009974 0.264722 0.564887 0.083 Uiso 1 1 calc R . . . . C28 C 0.9210(12) 0.2457(5) 0.6498(5) 0.064(3) Uani 1 1 d . . . . . C29 C 0.8353(13) 0.2685(6) 0.6977(5) 0.074(3) Uani 1 1 d . . . . . H29 H 0.816694 0.243785 0.733540 0.089 Uiso 1 1 calc R . . . . C30 C 0.7766(13) 0.3265(5) 0.6941(5) 0.066(3) Uani 1 1 d . . . . . H30 H 0.716059 0.341655 0.726982 0.079 Uiso 1 1 calc R . . . . O1A O 0.9990(11) 0.7936(3) -0.0454(4) 0.083(2) Uani 1 1 d . . . . . O2A O 0.9626(10) 0.5754(4) -0.1324(4) 0.080(2) Uani 1 1 d . . . . . O3A O 0.7360(11) 0.3908(3) 0.0101(4) 0.083(2) Uani 1 1 d . . . . . O4A O 0.5168(11) 0.4486(3) 0.2458(4) 0.081(2) Uani 1 1 d . . . . . O5A O 0.5058(8) 0.6708(3) 0.3185(3) 0.0599(16) Uani 1 1 d . . . . . O6A O 0.5461(11) 0.9275(3) 0.2255(4) 0.074(2) Uani 1 1 d . . . . . N1A N 1.0684(10) 0.7240(4) -0.1160(4) 0.058(2) Uani 1 1 d . . . . . N2A N 1.0619(9) 0.6696(4) -0.1376(4) 0.059(2) Uani 1 1 d . . . . . N3A N 0.8472(10) 0.6470(4) -0.0721(4) 0.064(2) Uani 1 1 d . . . . . N4A N 0.8582(10) 0.7035(4) -0.0498(4) 0.065(2) Uani 1 1 d . . . . . N5A N 0.4526(11) 0.5181(4) 0.3175(4) 0.063(2) Uani 1 1 d . . . . . N6A N 0.4481(11) 0.5744(4) 0.3348(4) 0.059(2) Uani 1 1 d . . . . . N7A N 0.6222(9) 0.6009(3) 0.2568(4) 0.0501(17) Uani 1 1 d . . . . . N8A N 0.6248(9) 0.5444(3) 0.2377(4) 0.0522(18) Uani 1 1 d . . . . . N9A N 0.6889(11) 0.8620(3) 0.1689(3) 0.0557(19) Uani 1 1 d . . . . . C1A C 0.9721(11) 0.7379(5) -0.0706(4) 0.054(2) Uani 1 1 d . . . . . C2A C 0.9585(12) 0.6316(5) -0.1111(5) 0.062(3) Uani 1 1 d . . . . . C3A C 0.9021(14) 0.5296(5) -0.0948(5) 0.072(3) Uani 1 1 d . . . . . C4A C 0.9624(15) 0.5251(7) -0.0283(6) 0.084(3) Uani 1 1 d . . . . . H4A H 1.040805 0.553830 -0.007886 0.101 Uiso 1 1 calc R . . . . C5A C 0.9074(16) 0.4787(6) 0.0076(6) 0.081(3) Uani 1 1 d . . . . . H5A H 0.947677 0.474878 0.052929 0.097 Uiso 1 1 calc R . . . . C6A C 0.7923(14) 0.4378(4) -0.0237(5) 0.065(3) Uani 1 1 d . . . . . C7A C 0.7403(15) 0.4422(5) -0.0901(5) 0.074(3) Uani 1 1 d . . . . . H7A H 0.667258 0.412507 -0.111802 0.088 Uiso 1 1 calc R . . . . C8A C 0.7936(15) 0.4890(6) -0.1246(5) 0.075(3) Uani 1 1 d . . . . . H8A H 0.753461 0.492765 -0.169942 0.090 Uiso 1 1 calc R . . . . C9A C 0.6805(13) 0.4062(4) 0.0692(5) 0.060(2) Uani 1 1 d . . . . . C10A C 0.5497(15) 0.4475(5) 0.0690(5) 0.074(3) Uani 1 1 d . . . . . H10A H 0.499475 0.465689 0.029365 0.088 Uiso 1 1 calc R . . . . C11A C 0.4934(15) 0.4619(5) 0.1278(6) 0.073(3) Uani 1 1 d . . . . . H11A H 0.402559 0.489314 0.128948 0.087 Uiso 1 1 calc R . . . . C12A C 0.5722(15) 0.4355(5) 0.1840(5) 0.069(3) Uani 1 1 d . . . . . C13A C 0.7038(17) 0.3954(5) 0.1846(6) 0.079(3) Uani 1 1 d . . . . . H13A H 0.756899 0.378328 0.224434 0.095 Uiso 1 1 calc R . . . . C14A C 0.7563(16) 0.3806(5) 0.1267(7) 0.080(3) Uani 1 1 d . . . . . H14A H 0.845676 0.352469 0.126012 0.096 Uiso 1 1 calc R . . . . C15A C 0.5296(12) 0.5052(4) 0.2648(5) 0.057(2) Uani 1 1 d . . . . . C16A C 0.5228(11) 0.6125(4) 0.3006(4) 0.050(2) Uani 1 1 d . . . . . C17A C 0.5541(11) 0.7171(4) 0.2784(4) 0.050(2) Uani 1 1 d . . . . . C18A C 0.4908(12) 0.7202(4) 0.2136(4) 0.054(2) Uani 1 1 d . . . . . H18A H 0.418651 0.689557 0.193267 0.065 Uiso 1 1 calc R . . . . C19A C 0.5346(12) 0.7691(4) 0.1782(4) 0.054(2) Uani 1 1 d . . . . . H19A H 0.491025 0.772213 0.133100 0.065 Uiso 1 1 calc R . . . . C20A C 0.6402(12) 0.8132(4) 0.2072(4) 0.051(2) Uani 1 1 d . . . . . C21A C 0.7036(11) 0.8088(4) 0.2728(4) 0.049(2) Uani 1 1 d . . . . . H21A H 0.778061 0.838725 0.293170 0.059 Uiso 1 1 calc R . . . . C22A C 0.6579(12) 0.7604(4) 0.3087(4) 0.053(2) Uani 1 1 d . . . . . H22A H 0.698406 0.757509 0.354130 0.064 Uiso 1 1 calc R . . . . C23A C 0.6414(14) 0.9192(5) 0.1821(4) 0.063(2) Uani 1 1 d . . . . . C24A C 0.7064(17) 0.9711(5) 0.1468(6) 0.079(3) Uani 1 1 d . . . . . H24D H 0.633701 0.977100 0.104905 0.118 Uiso 1 1 calc GR . . . . H24E H 0.822425 0.962690 0.138967 0.118 Uiso 1 1 calc GR . . . . H24F H 0.705558 1.007512 0.173420 0.118 Uiso 1 1 calc GR . . . . C25A C 0.7717(13) 0.8462(4) 0.1138(4) 0.057(2) Uani 1 1 d . . . . . C26A C 0.6929(17) 0.8573(5) 0.0507(5) 0.079(3) Uani 1 1 d . . . . . H26A H 0.585805 0.876699 0.043430 0.095 Uiso 1 1 calc R . . . . C27A C 0.7733(17) 0.8394(6) -0.0026(5) 0.082(3) Uani 1 1 d . . . . . H27A H 0.723027 0.848760 -0.045928 0.099 Uiso 1 1 calc R . . . . C28A C 0.9207(14) 0.8093(5) 0.0074(5) 0.062(3) Uani 1 1 d . . . . . C29A C 0.9970(13) 0.7970(5) 0.0698(5) 0.072(3) Uani 1 1 d . . . . . H29A H 1.100601 0.775338 0.076446 0.086 Uiso 1 1 calc R . . . . C30A C 0.9238(13) 0.8161(5) 0.1232(5) 0.067(3) Uani 1 1 d . . . . . H30A H 0.978726 0.808419 0.166277 0.080 Uiso 1 1 calc R . . . . S2 S -0.0969(8) 0.3246(4) 0.4105(3) 0.114(3) Uani 0.641(10) 1 d . . P A 1 S2A S -0.2175(12) 0.3169(5) 0.3381(5) 0.098(4) Uani 0.359(10) 1 d . . P A 2 O7 O -0.0235(18) 0.3052(7) 0.3453(9) 0.186(7) Uani 1 1 d . . . . . C33 C -0.270(3) 0.2726(12) 0.4040(14) 0.205(13) Uani 1 1 d . . . . . H33A H -0.226355 0.231616 0.411115 0.308 Uiso 0.641(10) 1 calc R . P A 1 H33B H -0.343041 0.282195 0.436969 0.308 Uiso 0.641(10) 1 calc R . P A 1 H33C H -0.336346 0.275461 0.360320 0.308 Uiso 0.641(10) 1 calc R . P A 1 H33D H -0.392232 0.275583 0.405652 0.308 Uiso 0.359(10) 1 calc R . P A 2 H33E H -0.240367 0.230526 0.397369 0.308 Uiso 0.359(10) 1 calc R . P A 2 H33F H -0.207483 0.287171 0.445182 0.308 Uiso 0.359(10) 1 calc R . P A 2 C34 C -0.2073(14) 0.3841(10) 0.3970(8) 0.142(8) Uani 1 1 d . . . . . H34A H -0.252086 0.395850 0.436849 0.213 Uiso 0.641(10) 1 calc R . P A 1 H34B H -0.136252 0.416474 0.383719 0.213 Uiso 0.641(10) 1 calc R . P A 1 H34C H -0.301578 0.376529 0.361998 0.213 Uiso 0.641(10) 1 calc R . P A 1 H34D H -0.322269 0.398643 0.399301 0.213 Uiso 0.359(10) 1 calc R . P A 2 H34E H -0.154223 0.371507 0.440541 0.213 Uiso 0.359(10) 1 calc R . P A 2 H34F H -0.140290 0.416350 0.381036 0.213 Uiso 0.359(10) 1 calc R . P A 2 S1 S 1.3744(6) 0.1628(2) 0.5093(2) 0.077(2) Uani 0.622(11) 1 d . . P B 1 S1A S 1.3180(11) 0.2059(4) 0.4748(8) 0.119(6) Uani 0.378(11) 1 d . . P B 2 O10 O 1.1816(14) 0.1897(7) 0.5072(6) 0.146(5) Uani 1 1 d . . . . . C31 C 1.413(2) 0.1469(9) 0.4351(11) 0.163(9) Uani 1 1 d . . . . . H31A H 1.528361 0.130926 0.437312 0.244 Uiso 0.622(11) 1 calc R . P B 1 H31B H 1.331726 0.116777 0.415342 0.244 Uiso 0.622(11) 1 calc R . P B 1 H31C H 1.402367 0.183416 0.408332 0.244 Uiso 0.622(11) 1 calc R . P B 1 H31D H 1.506374 0.163051 0.414192 0.244 Uiso 0.378(11) 1 calc R . P B 2 H31E H 1.457066 0.116341 0.467229 0.244 Uiso 0.378(11) 1 calc R . P B 2 H31F H 1.328442 0.128663 0.401792 0.244 Uiso 0.378(11) 1 calc R . P B 2 C32 C 1.480(3) 0.2315(7) 0.5216(7) 0.121(6) Uani 1 1 d . . . . . H32A H 1.602353 0.224975 0.524349 0.182 Uiso 0.622(11) 1 calc R . P B 1 H32B H 1.441805 0.258521 0.484989 0.182 Uiso 0.622(11) 1 calc R . P B 1 H32C H 1.455229 0.249684 0.562372 0.182 Uiso 0.622(11) 1 calc R . P B 1 H32D H 1.569096 0.241699 0.495351 0.182 Uiso 0.378(11) 1 calc R . P B 2 H32E H 1.447753 0.267633 0.544026 0.182 Uiso 0.378(11) 1 calc R . P B 2 H32F H 1.522240 0.200974 0.553999 0.182 Uiso 0.378(11) 1 calc R . P B 2 S3A S 1.065(2) 0.5852(8) 0.2182(8) 0.102(5) Uani 0.263(9) 1 d D U P C 2 C35A C 0.984(9) 0.5315(17) 0.155050 0.139(18) Uani 0.263(9) 1 d D U P C 2 H35A H 0.922187 0.552935 0.117704 0.208 Uiso 0.263(9) 1 calc GR . P C 2 H35B H 0.908454 0.503089 0.172488 0.208 Uiso 0.263(9) 1 calc GR . P C 2 H35C H 1.079425 0.509593 0.140911 0.208 Uiso 0.263(9) 1 calc GR . P C 2 O8A O 1.205(5) 0.6132(17) 0.1932(19) 0.113(11) Uani 0.263(9) 1 d D U P C 2 C36A C 0.940(8) 0.646(2) 0.177(2) 0.081(13) Uani 0.263(9) 1 d . U P C 2 H36A H 0.972483 0.652259 0.133132 0.122 Uiso 0.263(9) 1 calc GR . P C 2 H36B H 0.961299 0.683435 0.202134 0.122 Uiso 0.263(9) 1 calc GR . P C 2 H36C H 0.819349 0.636291 0.172412 0.122 Uiso 0.263(9) 1 calc GR . P C 2 S3 S 1.3686(7) 0.6687(3) 0.0345(3) 0.098(2) Uani 0.667(10) 1 d D U P D 1 O9 O 1.1907(18) 0.6619(11) 0.0149(17) 0.094(5) Uani 0.667(10) 1 d D U P D 1 C37 C 1.433(5) 0.6058(12) -0.0213(18) 0.180(13) Uani 0.667(10) 1 d D U P D 1 H37A H 1.341955 0.576050 -0.029025 0.270 Uiso 0.667(10) 1 calc GR . P D 1 H37B H 1.536839 0.586356 -0.000039 0.270 Uiso 0.667(10) 1 calc GR . P D 1 H37C H 1.453430 0.623107 -0.063054 0.270 Uiso 0.667(10) 1 calc GR . P D 1 C38 C 1.448(2) 0.7167(11) -0.0164(10) 0.129(8) Uani 0.667(10) 1 d D U P D 1 H38A H 1.489421 0.694081 -0.051659 0.194 Uiso 0.667(10) 1 calc GR . P D 1 H38B H 1.542427 0.739319 0.007926 0.194 Uiso 0.667(10) 1 calc GR . P D 1 H38C H 1.359629 0.744748 -0.035123 0.194 Uiso 0.667(10) 1 calc GR . P D 1 S4 S 1.0996(4) 0.57851(19) 0.15222(19) 0.0678(14) Uani 0.737(9) 1 d . U P C 1 O8 O 1.2775(12) 0.5867(6) 0.1743(6) 0.081(3) Uani 0.737(9) 1 d . U P C 1 C35 C 1.020(3) 0.5394(12) 0.2134(13) 0.130(8) Uani 0.737(9) 1 d . U P C 1 H35D H 1.082140 0.501600 0.221924 0.195 Uiso 0.737(9) 1 calc GR . P C 1 H35E H 0.899510 0.530657 0.199536 0.195 Uiso 0.737(9) 1 calc GR . P C 1 H35F H 1.032345 0.563687 0.253290 0.195 Uiso 0.737(9) 1 calc GR . P C 1 C36 C 0.977(4) 0.6386(12) 0.1435(13) 0.122(7) Uani 0.737(9) 1 d . U P C 1 H36D H 0.998659 0.663395 0.182953 0.183 Uiso 0.737(9) 1 calc GR . P C 1 H36E H 0.857822 0.626122 0.136577 0.183 Uiso 0.737(9) 1 calc GR . P C 1 H36F H 1.001399 0.661904 0.105727 0.183 Uiso 0.737(9) 1 calc GR . P C 1 S4A S 1.3654(14) 0.6032(5) 0.0159(5) 0.091(4) Uani 0.333(10) 1 d D U P D 2 O9A O 1.230(3) 0.6462(15) 0.016(3) 0.070(9) Uani 0.333(10) 1 d D U P D 2 C37A C 1.452(3) 0.6111(12) -0.0575(11) 0.044(6) Uani 0.333(10) 1 d D U P D 2 H37D H 1.371175 0.595886 -0.093998 0.066 Uiso 0.333(10) 1 calc GR . P D 2 H37E H 1.557705 0.588257 -0.054511 0.066 Uiso 0.333(10) 1 calc GR . P D 2 H37F H 1.474909 0.653684 -0.064772 0.066 Uiso 0.333(10) 1 calc GR . P D 2 C38A C 1.549(3) 0.6304(14) 0.0669(14) 0.070(9) Uani 0.333(10) 1 d D U P D 2 H38D H 1.533589 0.672871 0.077166 0.104 Uiso 0.333(10) 1 calc GR . P D 2 H38E H 1.648365 0.626250 0.044091 0.104 Uiso 0.333(10) 1 calc GR . P D 2 H38F H 1.567406 0.607095 0.107526 0.104 Uiso 0.333(10) 1 calc GR . P D 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.086(5) 0.099(6) 0.055(4) 0.003(4) -0.017(4) -0.003(5) O2 0.075(5) 0.086(5) 0.078(5) 0.003(4) 0.005(4) 0.032(4) O3 0.082(5) 0.103(6) 0.062(4) -0.027(4) 0.004(4) 0.015(5) O4 0.071(5) 0.104(6) 0.068(5) -0.009(4) -0.022(4) 0.017(4) O5 0.063(4) 0.075(4) 0.065(4) 0.012(4) 0.013(3) 0.022(3) O6 0.080(5) 0.079(5) 0.095(6) -0.037(4) 0.022(4) -0.007(4) N1 0.066(6) 0.119(9) 0.079(7) 0.026(6) 0.001(5) 0.000(6) N2 0.053(5) 0.086(7) 0.092(7) 0.015(6) 0.000(5) 0.018(5) N3 0.047(4) 0.084(6) 0.067(5) 0.003(5) -0.003(4) 0.014(4) N4 0.046(4) 0.093(6) 0.059(5) 0.004(5) -0.007(4) 0.006(4) N5 0.060(5) 0.090(7) 0.070(6) -0.006(5) -0.002(4) 0.016(5) N6 0.050(5) 0.088(6) 0.077(6) 0.020(5) 0.000(4) 0.019(4) N7 0.041(4) 0.063(5) 0.064(5) 0.012(4) 0.007(3) 0.010(4) N8 0.044(4) 0.063(5) 0.055(4) 0.000(4) 0.004(3) 0.007(4) N9 0.066(5) 0.076(6) 0.052(4) -0.013(4) 0.015(4) -0.015(5) C1 0.046(5) 0.085(8) 0.082(7) 0.025(6) 0.000(5) 0.000(5) C2 0.040(5) 0.090(8) 0.088(8) 0.017(7) 0.001(5) 0.016(5) C3 0.049(5) 0.072(7) 0.069(6) -0.018(5) 0.014(5) -0.006(5) C4 0.106(9) 0.067(7) 0.069(7) -0.004(6) 0.033(7) 0.005(7) C5 0.089(8) 0.064(7) 0.081(8) -0.009(6) 0.030(7) -0.008(6) C6 0.062(6) 0.087(8) 0.060(6) -0.029(6) 0.005(5) 0.021(6) C7 0.092(10) 0.118(11) 0.109(10) 0.031(9) -0.023(8) -0.048(9) C8 0.068(8) 0.120(11) 0.124(11) 0.025(9) -0.024(8) -0.046(8) C9 0.050(5) 0.090(8) 0.044(5) -0.012(5) -0.001(4) -0.001(5) C10 0.065(6) 0.107(9) 0.046(5) -0.010(6) 0.016(5) -0.006(6) C11 0.069(7) 0.092(8) 0.044(5) 0.008(5) 0.002(5) 0.001(6) C12 0.050(5) 0.088(8) 0.057(6) -0.016(5) -0.011(5) 0.007(6) C13 0.049(6) 0.106(9) 0.082(7) -0.011(7) 0.021(5) -0.014(6) C14 0.063(6) 0.089(8) 0.062(6) -0.001(6) 0.020(5) -0.008(6) C15 0.038(5) 0.075(6) 0.064(6) 0.005(5) 0.000(4) 0.002(5) C16 0.041(5) 0.070(6) 0.062(6) -0.002(5) 0.023(4) -0.009(5) C17 0.055(6) 0.061(6) 0.068(6) -0.004(5) 0.028(5) 0.008(5) C18 0.109(9) 0.079(7) 0.039(5) 0.005(5) 0.014(6) -0.027(7) C19 0.111(10) 0.086(8) 0.060(7) -0.008(6) 0.048(7) -0.031(7) C20 0.059(5) 0.061(6) 0.049(5) -0.011(4) 0.014(4) -0.006(5) C21 0.057(6) 0.054(5) 0.075(6) 0.002(5) 0.018(5) -0.012(5) C22 0.058(6) 0.059(6) 0.077(7) 0.007(5) 0.011(5) -0.001(5) C23 0.084(8) 0.098(9) 0.073(7) -0.029(7) 0.044(6) -0.020(7) C24 0.056(6) 0.151(12) 0.062(6) -0.037(7) 0.010(5) -0.019(7) C25 0.042(5) 0.107(8) 0.034(4) 0.001(5) 0.001(4) -0.016(5) C26 0.050(5) 0.090(8) 0.041(5) 0.006(5) 0.003(4) 0.004(5) C27 0.045(5) 0.120(10) 0.037(5) 0.000(5) -0.010(4) 0.006(6) C28 0.052(5) 0.084(7) 0.051(5) 0.006(5) -0.006(4) 0.000(5) C29 0.053(6) 0.124(11) 0.045(5) 0.015(6) -0.001(4) -0.020(6) C30 0.066(6) 0.084(7) 0.047(5) -0.005(5) 0.005(4) -0.016(6) O1A 0.107(6) 0.077(5) 0.078(5) -0.006(4) 0.056(5) -0.021(4) O2A 0.097(6) 0.082(5) 0.068(4) -0.017(4) 0.039(4) -0.010(4) O3A 0.118(6) 0.061(4) 0.074(5) -0.027(4) 0.020(5) -0.003(4) O4A 0.111(6) 0.048(4) 0.091(5) -0.002(4) 0.042(5) -0.010(4) O5A 0.069(4) 0.071(4) 0.044(3) 0.000(3) 0.023(3) -0.007(3) O6A 0.107(6) 0.054(4) 0.063(4) -0.008(3) 0.020(4) 0.007(4) N1A 0.051(4) 0.085(6) 0.039(4) 0.004(4) 0.008(3) -0.002(4) N2A 0.047(4) 0.088(6) 0.046(4) 0.000(4) 0.016(3) 0.002(4) N3A 0.059(5) 0.084(6) 0.053(4) -0.013(4) 0.019(4) -0.004(4) N4A 0.052(5) 0.088(6) 0.058(5) -0.009(4) 0.022(4) 0.000(4) N5A 0.080(6) 0.055(5) 0.060(5) 0.011(4) 0.028(4) -0.004(4) N6A 0.078(5) 0.062(5) 0.042(4) 0.002(4) 0.022(4) -0.012(4) N7A 0.042(4) 0.059(5) 0.052(4) -0.007(3) 0.015(3) -0.010(3) N8A 0.048(4) 0.049(4) 0.061(4) 0.000(4) 0.012(4) -0.013(3) N9A 0.080(5) 0.045(4) 0.042(4) -0.001(3) 0.008(4) 0.010(4) C1A 0.044(5) 0.083(7) 0.038(4) 0.006(4) 0.014(4) -0.002(5) C2A 0.045(5) 0.094(8) 0.048(5) -0.010(5) 0.011(4) -0.004(5) C3A 0.073(7) 0.074(7) 0.075(7) -0.025(6) 0.034(6) 0.002(6) C4A 0.067(7) 0.111(10) 0.069(7) -0.010(7) -0.010(6) -0.008(7) C5A 0.087(8) 0.085(8) 0.068(7) -0.004(6) 0.000(6) 0.000(7) C6A 0.076(7) 0.051(6) 0.067(6) -0.005(5) 0.007(5) 0.013(5) C7A 0.084(7) 0.081(7) 0.058(6) -0.029(6) 0.019(6) -0.009(6) C8A 0.083(7) 0.093(8) 0.053(6) -0.032(6) 0.025(5) -0.005(6) C9A 0.077(7) 0.049(5) 0.055(5) -0.015(4) 0.013(5) -0.004(5) C10A 0.089(8) 0.064(6) 0.062(6) -0.015(5) -0.011(6) 0.005(6) C11A 0.079(7) 0.058(6) 0.079(7) -0.019(5) 0.002(6) 0.010(5) C12A 0.084(7) 0.054(6) 0.076(7) -0.014(5) 0.030(6) -0.022(6) C13A 0.108(9) 0.059(6) 0.073(7) 0.002(5) 0.019(7) 0.023(6) C14A 0.083(8) 0.061(7) 0.098(9) -0.007(6) 0.020(7) 0.014(6) C15A 0.056(5) 0.059(6) 0.058(5) -0.001(4) 0.014(4) -0.001(5) C16A 0.050(5) 0.054(5) 0.047(5) -0.009(4) 0.006(4) -0.003(4) C17A 0.054(5) 0.058(5) 0.041(4) -0.005(4) 0.016(4) 0.002(4) C18A 0.054(5) 0.061(6) 0.047(5) -0.013(4) 0.008(4) -0.008(4) C19A 0.063(6) 0.064(6) 0.033(4) -0.008(4) -0.002(4) 0.001(5) C20A 0.062(5) 0.042(5) 0.051(5) -0.005(4) 0.012(4) 0.010(4) C21A 0.054(5) 0.046(5) 0.044(4) -0.002(4) -0.002(4) 0.006(4) C22A 0.062(5) 0.056(5) 0.041(4) -0.007(4) 0.002(4) 0.013(4) C23A 0.076(6) 0.067(6) 0.042(5) -0.006(4) 0.001(5) -0.006(5) C24A 0.103(9) 0.060(6) 0.075(7) 0.010(5) 0.016(7) -0.006(6) C25A 0.071(6) 0.051(5) 0.052(5) 0.000(4) 0.017(5) 0.002(5) C26A 0.107(9) 0.086(8) 0.043(5) 0.006(5) 0.010(5) 0.036(7) C27A 0.110(9) 0.092(8) 0.045(5) 0.009(5) 0.014(6) 0.023(7) C28A 0.075(7) 0.063(6) 0.052(5) 0.000(4) 0.022(5) -0.012(5) C29A 0.057(6) 0.088(8) 0.074(7) 0.005(6) 0.020(5) 0.013(5) C30A 0.072(7) 0.085(7) 0.045(5) 0.013(5) 0.012(5) 0.009(6) S2 0.088(4) 0.158(6) 0.094(4) 0.015(4) 0.001(3) -0.008(4) S2A 0.075(6) 0.139(9) 0.083(6) 0.036(6) 0.026(5) 0.006(6) O7 0.148(12) 0.181(13) 0.252(18) 0.068(13) 0.111(12) 0.020(10) C33 0.16(2) 0.21(2) 0.27(3) 0.10(2) 0.10(2) 0.012(18) C34 0.033(5) 0.26(2) 0.142(13) -0.101(15) 0.027(7) -0.005(9) S1 0.083(3) 0.087(4) 0.061(3) 0.014(2) 0.009(2) -0.014(3) S1A 0.058(5) 0.082(6) 0.224(14) 0.057(8) 0.049(7) 0.011(4) O10 0.090(7) 0.214(13) 0.146(10) 0.045(9) 0.060(7) -0.022(8) C31 0.103(13) 0.160(18) 0.22(2) -0.088(17) -0.003(14) -0.008(12) C32 0.169(17) 0.113(12) 0.084(9) -0.013(8) 0.029(10) 0.001(11) S3A 0.091(8) 0.098(9) 0.106(9) -0.008(7) -0.019(7) 0.008(7) C35A 0.14(3) 0.13(3) 0.15(3) 0.00(2) 0.03(2) 0.01(2) O8A 0.15(2) 0.103(18) 0.097(18) -0.036(15) 0.047(17) 0.011(17) C36A 0.11(2) 0.07(2) 0.07(2) -0.029(17) 0.023(19) 0.027(18) S3 0.082(4) 0.105(4) 0.101(4) 0.013(3) -0.011(3) -0.020(3) O9 0.069(11) 0.116(12) 0.094(10) 0.010(10) -0.002(11) 0.027(9) C37 0.14(2) 0.24(2) 0.16(2) 0.02(2) 0.051(19) -0.014(19) C38 0.046(9) 0.26(2) 0.093(13) 0.001(14) 0.032(9) -0.020(12) S4 0.0476(19) 0.088(3) 0.066(2) -0.0071(18) 0.0039(15) -0.0075(18) O8 0.043(5) 0.108(8) 0.093(7) 0.010(6) 0.016(5) -0.007(5) C35 0.097(13) 0.117(14) 0.173(17) 0.078(14) 0.007(13) 0.000(12) C36 0.127(15) 0.130(15) 0.116(15) 0.034(13) 0.037(13) 0.046(13) S4A 0.087(6) 0.111(7) 0.075(6) 0.018(5) 0.012(5) -0.012(5) O9A 0.025(10) 0.105(19) 0.079(14) 0.014(15) 0.005(11) 0.020(12) C37A 0.045(12) 0.056(13) 0.034(11) 0.001(10) 0.020(10) -0.002(11) C38A 0.070(16) 0.081(17) 0.055(14) -0.011(13) -0.002(13) 0.036(14) 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 C1 O1 C28 119.2(8) C2 O2 C3 116.3(8) C9 O3 C6 115.2(7) C15 O4 C12 116.3(7) C16 O5 C17 118.2(7) N2 N1 C1 116.8(10) N1 N2 C2 116.2(10) N4 N3 C2 116.3(9) N3 N4 C1 117.1(9) N6 N5 C15 116.4(9) N5 N6 C16 117.6(9) C16 N7 N8 116.5(8) C15 N8 N7 115.6(8) C20 N9 C25 116.7(8) C23 N9 C20 120.8(10) C23 N9 C25 122.4(10) N1 C1 O1 115.4(10) N1 C1 N4 125.5(12) N4 C1 O1 118.6(10) O2 C2 N2 114.5(9) N3 C2 O2 119.9(10) N3 C2 N2 125.3(12) C4 C3 O2 117.1(10) C8 C3 O2 124.1(10) C8 C3 C4 118.6(11) C3 C4 H4 120.4 C5 C4 C3 119.3(11) C5 C4 H4 120.4 C4 C5 H5 119.7 C6 C5 C4 120.6(11) C6 C5 H5 119.7 C5 C6 O3 119.7(11) C5 C6 C7 120.4(11) C7 C6 O3 119.9(12) C6 C7 H7 121.0 C8 C7 C6 118.0(13) C8 C7 H7 121.0 C3 C8 H8 118.5 C7 C8 C3 123.1(12) C7 C8 H8 118.5 O3 C9 C10 120.0(9) O3 C9 C14 120.3(10) C10 C9 C14 119.6(10) C9 C10 H10 119.3 C11 C10 C9 121.5(10) C11 C10 H10 119.3 C10 C11 H11 121.1 C10 C11 C12 117.9(11) C12 C11 H11 121.1 C11 C12 O4 117.7(11) C13 C12 O4 121.4(10) C13 C12 C11 120.8(10) C12 C13 H13 119.6 C14 C13 C12 120.7(10) C14 C13 H13 119.6 C9 C14 H14 120.3 C13 C14 C9 119.4(11) C13 C14 H14 120.3 N5 C15 O4 112.1(8) N8 C15 O4 119.7(9) N8 C15 N5 128.1(10) O5 C16 N6 115.4(9) O5 C16 N7 119.3(9) N7 C16 N6 125.3(9) C18 C17 O5 118.8(9) C18 C17 C22 121.5(10) C22 C17 O5 119.6(9) C17 C18 H18 119.8 C17 C18 C19 120.3(10) C19 C18 H18 119.8 C18 C19 H19 119.4 C18 C19 C20 121.1(10) C20 C19 H19 119.4 N9 C20 C19 122.7(9) C21 C20 N9 120.3(9) C21 C20 C19 116.9(10) C20 C21 H21 119.4 C20 C21 C22 121.3(9) C22 C21 H21 119.4 C17 C22 C21 118.7(9) C17 C22 H22 120.6 C21 C22 H22 120.6 O6 C23 N9 121.0(12) O6 C23 C24 124.2(11) N9 C23 C24 114.8(12) C23 C24 H24A 109.5 C23 C24 H24B 109.5 C23 C24 H24C 109.5 H24A C24 H24B 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C26 C25 N9 117.9(8) C30 C25 N9 122.9(9) C30 C25 C26 119.1(11) C25 C26 H26 119.8 C27 C26 C25 120.4(9) C27 C26 H26 119.8 C26 C27 H27 120.4 C26 C27 C28 119.2(10) C28 C27 H27 120.4 C27 C28 O1 122.1(10) C27 C28 C29 120.9(11) C29 C28 O1 116.8(10) C28 C29 H29 119.8 C30 C29 C28 120.4(10) C30 C29 H29 119.8 C25 C30 H30 120.0 C29 C30 C25 120.0(10) C29 C30 H30 120.0 C1A O1A C28A 118.2(7) C2A O2A C3A 118.2(7) C6A O3A C9A 115.3(8) C15A O4A C12A 116.0(7) C16A O5A C17A 119.3(6) N2A N1A C1A 117.6(8) N1A N2A C2A 116.3(8) C2A N3A N4A 115.8(8) C1A N4A N3A 116.8(8) N6A N5A C15A 117.2(7) C16A N6A N5A 116.3(7) C16A N7A N8A 115.5(7) N7A N8A C15A 117.8(7) C20A N9A C25A 116.5(7) C23A N9A C20A 119.4(7) C23A N9A C25A 123.8(8) N1A C1A O1A 114.1(8) N4A C1A O1A 119.4(8) N4A C1A N1A 126.5(10) O2A C2A N2A 114.2(8) N3A C2A O2A 119.6(9) N3A C2A N2A 125.9(11) C4A C3A O2A 119.9(11) C8A C3A O2A 119.0(10) C8A C3A C4A 121.0(12) C3A C4A H4A 120.2 C5A C4A C3A 119.5(11) C5A C4A H4A 120.2 C4A C5A H5A 120.6 C4A C5A C6A 118.7(11) C6A C5A H5A 120.6 O3A C6A C5A 120.5(10) O3A C6A C7A 119.2(10) C7A C6A C5A 120.2(11) C6A C7A H7A 119.9 C8A C7A C6A 120.2(11) C8A C7A H7A 119.9 C3A C8A C7A 120.2(11) C3A C8A H8A 119.9 C7A C8A H8A 119.9 C10A C9A O3A 119.4(9) C14A C9A O3A 119.9(9) C14A C9A C10A 120.8(9) C9A C10A H10A 120.5 C9A C10A C11A 119.1(10) C11A C10A H10A 120.5 C10A C11A H11A 120.8 C12A C11A C10A 118.4(10) C12A C11A H11A 120.8 C11A C12A O4A 120.2(10) C11A C12A C13A 122.8(10) C13A C12A O4A 117.0(11) C12A C13A H13A 120.7 C14A C13A C12A 118.6(11) C14A C13A H13A 120.7 C9A C14A H14A 119.8 C13A C14A C9A 120.4(10) C13A C14A H14A 119.8 O4A C15A N5A 114.6(8) O4A C15A N8A 121.7(8) N8A C15A N5A 123.4(9) N6A C16A O5A 113.7(7) N6A C16A N7A 128.0(9) N7A C16A O5A 118.0(8) C18A C17A O5A 121.4(8) C18A C17A C22A 122.1(8) C22A C17A O5A 116.4(8) C17A C18A H18A 120.9 C17A C18A C19A 118.2(8) C19A C18A H18A 120.9 C18A C19A H19A 119.5 C20A C19A C18A 121.1(8) C20A C19A H19A 119.5 C19A C20A N9A 119.8(8) C19A C20A C21A 119.6(8) C21A C20A N9A 120.5(8) C20A C21A H21A 120.2 C20A C21A C22A 119.6(8) C22A C21A H21A 120.2 C17A C22A C21A 119.4(8) C17A C22A H22A 120.3 C21A C22A H22A 120.3 O6A C23A N9A 119.2(9) O6A C23A C24A 121.0(10) N9A C23A C24A 119.8(9) C23A C24A H24D 109.5 C23A C24A H24E 109.5 C23A C24A H24F 109.5 H24D C24A H24E 109.5 H24D C24A H24F 109.5 H24E C24A H24F 109.5 C26A C25A N9A 120.3(9) C30A C25A N9A 120.1(8) C30A C25A C26A 119.5(9) C25A C26A H26A 120.3 C25A C26A C27A 119.4(11) C27A C26A H26A 120.3 C26A C27A H27A 119.8 C28A C27A C26A 120.4(10) C28A C27A H27A 119.8 C27A C28A O1A 119.3(10) C27A C28A C29A 120.4(9) C29A C28A O1A 120.3(10) C28A C29A H29A 119.8 C28A C29A C30A 120.4(10) C30A C29A H29A 119.8 C25A C30A C29A 119.9(9) C25A C30A H30A 120.0 C29A C30A H30A 120.0 O7 S2 C33 97.7(12) C34 S2 O7 109.6(9) C34 S2 C33 97.0(10) O7 S2A C33 100.1(11) O7 S2A C34 96.8(10) C33 S2A C34 86.6(12) S2 C33 H33A 109.5 S2 C33 H33B 109.5 S2 C33 H33C 109.5 S2A C33 H33D 109.5 S2A C33 H33E 109.5 S2A C33 H33F 109.5 H33A C33 H33B 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 H33D C33 H33E 109.5 H33D C33 H33F 109.5 H33E C33 H33F 109.5 S2 C34 H34A 109.5 S2 C34 H34B 109.5 S2 C34 H34C 109.5 S2A C34 H34D 109.5 S2A C34 H34E 109.5 S2A C34 H34F 109.5 H34A C34 H34B 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 H34D C34 H34E 109.5 H34D C34 H34F 109.5 H34E C34 H34F 109.5 O10 S1 C31 110.7(9) O10 S1 C32 96.6(9) C31 S1 C32 100.0(9) O10 S1A C31 116.3(12) O10 S1A C32 114.6(13) C32 S1A C31 100.5(10) S1 C31 H31A 109.5 S1 C31 H31B 109.5 S1 C31 H31C 109.5 S1A C31 H31D 109.5 S1A C31 H31E 109.5 S1A C31 H31F 109.5 H31A C31 H31B 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 H31D C31 H31E 109.5 H31D C31 H31F 109.5 H31E C31 H31F 109.5 S1 C32 H32A 109.5 S1 C32 H32B 109.5 S1 C32 H32C 109.5 S1A C32 H32D 109.5 S1A C32 H32E 109.5 S1A C32 H32F 109.5 H32A C32 H32B 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 H32D C32 H32E 109.5 H32D C32 H32F 109.5 H32E C32 H32F 109.5 C35A S3A C36A 92(2) O8A S3A C35A 104(3) O8A S3A C36A 85(3) S3A C35A H35A 109.5 S3A C35A H35B 109.5 S3A C35A H35C 109.5 H35A C35A H35B 109.5 H35A C35A H35C 109.5 H35B C35A H35C 109.5 S3A C36A H36A 109.5 S3A C36A H36B 109.5 S3A C36A H36C 109.5 H36A C36A H36B 109.5 H36A C36A H36C 109.5 H36B C36A H36C 109.5 O9 S3 C37 95.3(16) O9 S3 C38 109.8(15) C38 S3 C37 86.0(11) S3 C37 H37A 109.5 S3 C37 H37B 109.5 S3 C37 H37C 109.5 H37A C37 H37B 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 S3 C38 H38A 109.5 S3 C38 H38B 109.5 S3 C38 H38C 109.5 H38A C38 H38B 109.5 H38A C38 H38C 109.5 H38B C38 H38C 109.5 O8 S4 C35 106.3(9) O8 S4 C36 118.3(13) C36 S4 C35 102.3(12) S4 C35 H35D 109.5 S4 C35 H35E 109.5 S4 C35 H35F 109.5 H35D C35 H35E 109.5 H35D C35 H35F 109.5 H35E C35 H35F 109.5 S4 C36 H36D 109.5 S4 C36 H36E 109.5 S4 C36 H36F 109.5 H36D C36 H36E 109.5 H36D C36 H36F 109.5 H36E C36 H36F 109.5 O9A S4A C37A 109(3) O9A S4A C38A 109(2) C37A S4A C38A 94.9(15) S4A C37A H37D 109.5 S4A C37A H37E 109.5 S4A C37A H37F 109.5 H37D C37A H37E 109.5 H37D C37A H37F 109.5 H37E C37A H37F 109.5 S4A C38A H38D 109.5 S4A C38A H38E 109.5 S4A C38A H38F 109.5 H38D C38A H38E 109.5 H38D C38A H38F 109.5 H38E C38A H38F 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.364(14) O1 C28 1.405(14) O2 C2 1.336(14) O2 C3 1.412(12) O3 C6 1.421(13) O3 C9 1.373(13) O4 C12 1.413(13) O4 C15 1.362(12) O5 C16 1.338(11) O5 C17 1.406(12) O6 C23 1.245(15) N1 N2 1.320(15) N1 C1 1.326(15) N2 C2 1.354(14) N3 N4 1.321(12) N3 C2 1.322(13) N4 C1 1.337(13) N5 N6 1.287(12) N5 C15 1.337(13) N6 C16 1.353(13) N7 N8 1.343(11) N7 C16 1.340(12) N8 C15 1.315(12) N9 C20 1.412(13) N9 C23 1.409(14) N9 C25 1.424(14) C3 C4 1.369(15) C3 C8 1.362(17) C4 H4 0.9500 C4 C5 1.363(16) C5 H5 0.9500 C5 C6 1.361(16) C6 C7 1.371(17) C7 H7 0.9500 C7 C8 1.338(18) C8 H8 0.9500 C9 C10 1.380(15) C9 C14 1.400(14) C10 H10 0.9500 C10 C11 1.343(16) C11 H11 0.9500 C11 C12 1.406(15) C12 C13 1.372(16) C13 H13 0.9500 C13 C14 1.333(16) C14 H14 0.9500 C17 C18 1.344(14) C17 C22 1.374(14) C18 H18 0.9500 C18 C19 1.370(17) C19 H19 0.9500 C19 C20 1.412(15) C20 C21 1.389(13) C21 H21 0.9500 C21 C22 1.396(15) C22 H22 0.9500 C23 C24 1.501(18) C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 0.9800 C25 C26 1.415(13) C25 C30 1.380(14) C26 H26 0.9500 C26 C27 1.374(16) C27 H27 0.9500 C27 C28 1.376(14) C28 C29 1.379(15) C29 H29 0.9500 C29 C30 1.372(16) C30 H30 0.9500 O1A C1A 1.350(12) O1A C28A 1.379(11) O2A C2A 1.329(13) O2A C3A 1.408(13) O3A C6A 1.369(13) O3A C9A 1.399(11) O4A C12A 1.441(13) O4A C15A 1.317(11) O5A C16A 1.361(11) O5A C17A 1.410(11) O6A C23A 1.269(12) N1A N2A 1.290(11) N1A C1A 1.331(11) N2A C2A 1.350(13) N3A N4A 1.337(12) N3A C2A 1.326(12) N4A C1A 1.306(12) N5A N6A 1.305(11) N5A C15A 1.355(12) N6A C16A 1.303(11) N7A N8A 1.319(10) N7A C16A 1.311(11) N8A C15A 1.332(12) N9A C20A 1.430(11) N9A C23A 1.367(12) N9A C25A 1.440(11) C3A C4A 1.394(16) C3A C8A 1.339(15) C4A H4A 0.9500 C4A C5A 1.380(18) C5A H5A 0.9500 C5A C6A 1.386(16) C6A C7A 1.379(15) C7A H7A 0.9500 C7A C8A 1.364(16) C8A H8A 0.9500 C9A C10A 1.391(15) C9A C14A 1.378(16) C10A H10A 0.9500 C10A C11A 1.391(16) C11A H11A 0.9500 C11A C12A 1.372(16) C12A C13A 1.377(16) C13A H13A 0.9500 C13A C14A 1.363(16) C14A H14A 0.9500 C17A C18A 1.364(12) C17A C22A 1.364(13) C18A H18A 0.9500 C18A C19A 1.384(13) C19A H19A 0.9500 C19A C20A 1.374(13) C20A C21A 1.381(12) C21A H21A 0.9500 C21A C22A 1.385(12) C22A H22A 0.9500 C23A C24A 1.499(14) C24A H24D 0.9800 C24A H24E 0.9800 C24A H24F 0.9800 C25A C26A 1.387(14) C25A C30A 1.375(14) C26A H26A 0.9500 C26A C27A 1.409(15) C27A H27A 0.9500 C27A C28A 1.344(15) C28A C29A 1.372(15) C29A H29A 0.9500 C29A C30A 1.388(14) C30A H30A 0.9500 S2 O7 1.603(17) S2 C33 1.79(3) S2 C34 1.59(2) S2A O7 1.555(17) S2A C33 1.78(2) S2A C34 1.92(2) C33 H33A 0.9800 C33 H33B 0.9800 C33 H33C 0.9800 C33 H33D 0.9800 C33 H33E 0.9800 C33 H33F 0.9800 C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C34 H34D 0.9800 C34 H34E 0.9800 C34 H34F 0.9800 S1 O10 1.645(13) S1 C31 1.65(2) S1 C32 1.747(18) S1A O10 1.403(13) S1A C31 1.78(2) S1A C32 1.60(2) C31 H31A 0.9800 C31 H31B 0.9800 C31 H31C 0.9800 C31 H31D 0.9800 C31 H31E 0.9800 C31 H31F 0.9800 C32 H32A 0.9800 C32 H32B 0.9800 C32 H32C 0.9800 C32 H32D 0.9800 C32 H32E 0.9800 C32 H32F 0.9800 S3A C35A 1.818(14) S3A O8A 1.442(14) S3A C36A 1.83(5) C35A H35A 0.9800 C35A H35B 0.9800 C35A H35C 0.9800 C36A H36A 0.9800 C36A H36B 0.9800 C36A H36C 0.9800 S3 O9 1.427(13) S3 C37 1.93(2) S3 C38 1.686(17) C37 H37A 0.9800 C37 H37B 0.9800 C37 H37C 0.9800 C38 H38A 0.9800 C38 H38B 0.9800 C38 H38C 0.9800 S4 O8 1.439(10) S4 C35 1.73(2) S4 C36 1.65(2) C35 H35D 0.9800 C35 H35E 0.9800 C35 H35F 0.9800 C36 H36D 0.9800 C36 H36E 0.9800 C36 H36F 0.9800 S4A O9A 1.443(14) S4A C37A 1.763(18) S4A C38A 1.79(2) C37A H37D 0.9800 C37A H37E 0.9800 C37A H37F 0.9800 C38A H38D 0.9800 C38A H38E 0.9800 C38A H38F 0.9800