#------------------------------------------------------------------------------ #$Date: 2021-07-23 01:11:31 +0300 (Fri, 23 Jul 2021) $ #$Revision: 267699 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518916.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_4518916 loop_ _publ_author_name 'Cui, Linfeng' 'Gong, Yanjun' 'Yu, Xinting' 'Lv, Chunxiao' 'Du, Xiaoming' 'Zhao, Jincai' 'Che, Yanke' _publ_section_title ; Development of a Fluorophore with Enhanced Unorthodox Chalcogen Bonding for Highly Sensitive Detection of Trimethyl Arsine Vapor ; _journal_name_full 'ACS Sensors' _journal_paper_doi 10.1021/acssensors.1c01185 _journal_year 2021 _chemical_formula_moiety '3(C H Cl3), 2(C88 H96 N6 O2 S3)' _chemical_formula_sum 'C179 H195 Cl9 N12 O4 S6' _chemical_formula_weight 3089.87 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-03-19 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _cell_angle_alpha 90.1890(10) _cell_angle_beta 102.678(2) _cell_angle_gamma 97.3800(10) _cell_formula_units_Z 2 _cell_length_a 19.1376(4) _cell_length_b 19.3087(3) _cell_length_c 22.5989(3) _cell_measurement_reflns_used 33571 _cell_measurement_temperature 170.00(13) _cell_measurement_theta_max 73.7830 _cell_measurement_theta_min 2.2830 _cell_volume 8075.4(2) _computing_cell_refinement 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 170.00(13) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.956 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -19.00 26.00 0.50 1.00 -- -47.45 19.00 -30.00 90 2 \w -23.00 27.00 0.50 1.00 -- -47.45 19.00-120.00 100 3 \w 34.00 110.00 0.50 1.00 -- 47.45 57.00 -90.00 152 4 \w 80.00 150.00 0.50 4.00 -- 103.25 127.00 -25.00 140 5 \w 91.00 168.00 0.50 4.00 -- 103.25 45.00 90.00 154 6 \w 111.00 169.00 0.50 4.00 -- 103.25 54.00 135.84 116 7 \w 94.00 119.00 0.50 4.00 -- 103.25 143.00 144.00 50 8 \w 81.00 162.00 0.50 4.00 -- 103.25 125.00 120.00 162 9 \w 76.00 119.00 0.50 1.00 -- 47.45 143.00 144.00 86 10 \w 40.00 117.00 0.50 1.00 -- 47.45 77.00 150.00 154 11 \w 33.00 71.00 0.50 4.00 -- 103.25 -61.00 150.00 76 12 \w 68.00 105.00 0.50 4.00 -- 103.25 -94.00 120.00 74 13 \w 78.00 105.00 0.50 4.00 -- 103.25 -94.00 60.00 54 14 \w 80.00 105.00 0.50 4.00 -- 103.25 -94.00 30.00 50 15 \w 43.00 69.00 0.50 1.00 -- 47.45-143.00 89.00 52 16 \w 34.00 125.00 0.50 4.00 -- 103.25-143.00 89.00 182 17 \w 47.00 74.00 0.50 4.00 -- 103.25-125.00 150.00 54 18 \w 35.00 60.00 0.50 4.00 -- 103.25 -94.00 120.00 50 19 \w 43.00 75.00 0.50 4.00 -- 103.25 -61.00 60.00 64 20 \w 31.00 70.00 0.50 4.00 -- 103.25 -94.00 60.00 78 21 \w 40.00 69.00 0.50 4.00 -- 103.25 -61.00 90.00 58 22 \w 47.00 74.00 0.50 4.00 -- 103.25 -61.00 -60.00 54 23 \w 60.00 104.00 0.50 4.00 -- 103.25 -77.00-120.00 88 24 \w 48.00 73.00 0.50 4.00 -- 103.25-127.00-100.00 50 25 \w 31.00 102.00 0.50 4.00 -- 103.25 -94.00-120.00 142 26 \w 48.00 75.00 0.50 4.00 -- 103.25 -61.00 -90.00 54 27 \w 34.00 59.00 0.50 1.00 -- 47.45-127.00-100.00 50 28 \w -67.00 -26.00 0.50 4.00 -- -99.00 61.00-120.00 82 29 \w -69.00 -44.00 0.50 4.00 -- -99.00 77.00-180.00 50 30 \w -106.00 -68.00 0.50 4.00 -- -99.00 125.00 -60.00 76 31 \w -104.00 -61.00 0.50 4.00 -- -99.00 127.00 -25.00 86 32 \w -95.00 -35.00 0.50 1.00 -- -47.45 127.00 -25.00 120 33 \w -67.00 -41.00 0.50 4.00 -- -99.00 61.00 -30.00 52 34 \w -112.00 -86.00 0.50 4.00 -- -99.00 125.00 0.00 52 35 \w -127.00 -31.00 0.50 4.00 -- -99.00 146.00 82.31 192 36 \w -102.00 -63.00 0.50 1.00 -- -47.45 143.00 144.00 78 37 \w -125.00 -92.00 0.50 4.00 -- -99.00 143.00 144.00 66 38 \w -165.00 -87.00 0.50 4.00 -- -99.00 -50.00 -77.60 156 39 \w -112.00 -86.00 0.50 1.00 -- -47.45-127.00-100.00 52 40 \w -120.00 -65.00 0.50 1.00 -- -47.45-143.00 89.00 110 41 \w -120.00 -76.00 0.50 1.00 -- -47.45-125.00 30.00 88 42 \w -132.00 -85.00 0.50 4.00 -- -99.00 -48.00 -35.54 94 43 \w -125.00 -80.00 0.50 4.00 -- -99.00-127.00-100.00 90 44 \w -146.00 -82.00 0.50 4.00 -- -99.00 -61.00-180.00 128 45 \w -161.00-136.00 0.50 4.00 -- -99.00 -48.00 -35.54 50 46 \w -167.00 -87.00 0.50 4.00 -- -99.00 -54.00 -91.87 160 47 \w -139.00-114.00 0.50 4.00 -- -99.00-143.00 89.00 50 48 \w -112.00 -71.00 0.50 4.00 -- -99.00 125.00-180.00 82 49 \w -112.00 -48.00 0.50 4.00 -- -99.00 125.00-150.00 128 50 \w -131.00-104.00 0.50 4.00 -- -99.00 153.00-153.82 54 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0624116000 _diffrn_orient_matrix_UB_12 -0.0242377000 _diffrn_orient_matrix_UB_13 0.0312529000 _diffrn_orient_matrix_UB_21 -0.0528304000 _diffrn_orient_matrix_UB_22 -0.0106049000 _diffrn_orient_matrix_UB_23 -0.0624281000 _diffrn_orient_matrix_UB_31 0.0155979000 _diffrn_orient_matrix_UB_32 -0.0760232000 _diffrn_orient_matrix_UB_33 -0.0036644000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0624 _diffrn_reflns_av_unetI/netI 0.0479 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.956 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 123172 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.956 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.518 _diffrn_reflns_theta_min 2.309 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'PhotonJet R (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.613 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.59181 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.271 _exptl_crystal_description plate _exptl_crystal_F_000 3268 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.291 _refine_diff_density_min -1.381 _refine_diff_density_rms 0.087 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2022 _refine_ls_number_reflns 32021 _refine_ls_number_restraints 497 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.1169 _refine_ls_R_factor_gt 0.0965 _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^)+(0.1764P)^2^+7.9680P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2712 _refine_ls_wR_factor_ref 0.2924 _reflns_Friedel_coverage 0.000 _reflns_number_gt 23843 _reflns_number_total 32021 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file se1c01185_si_002.cif _cod_data_source_block tx5285 _cod_database_code 4518916 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula CHNOS _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. ; _reflns_odcompleteness_completeness 99.82 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances Cl1A-C88A = Cl2A-C88A = Cl3A-C88A 1.76 with sigma of 0.01 C93-C3 = C4-C3 = C93-C91 = C92-C3 = C3-C2 = C2-C1A 1.54 with sigma of 0.01 C3A-C2A = C3B-C2B = C2A-C1B = C2B-C1C = C4B-C3B 1.54 with sigma of 0.01 O1B-C3B = O1A-C3A 1.47 with sigma of 0.01 C87-C84 = C85-C84 = C86-C85 1.54 with sigma of 0.01 C85A-C84A = C86A-C85A = C87A-C84A 1.54 with sigma of 0.01 C1C-C3B 2.5 with sigma of 0.02 C1B-C3A 2.5 with sigma of 0.02 3. Rigid bond restraints O2, C84, C87 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 C63A, C64A with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C27A, C36A with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 4. Uiso/Uaniso restraints and constraints O1A \\sim C1B \\sim C2A \\sim C3A \\sim C4A \\sim O1B \\sim C3B \\sim C4B \\sim C2B \\sim C1C: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A O1 \\sim C1A \\sim C2 \\sim C3 \\sim C4 \\sim C91 \\sim C92 \\sim C93: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A C88A \\sim Cl3A \\sim Cl2A \\sim Cl1A \\sim C88 \\sim Cl1 \\sim Cl2 \\sim Cl3: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A O2 \\sim C84 \\sim C85 \\sim C86 \\sim C87: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A O2A \\sim C84A \\sim C87A \\sim C85A \\sim C86A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A Uanis(C88) \\sim Ueq, Uanis(C88A) \\sim Ueq, Uanis(Cl3A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C1C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O1) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O2) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C87A) \\sim Ueq, Uanis(C84A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C85A) \\sim Ueq, Uanis(C86A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 5. Others Sof(C88A)=Sof(H88A)=Sof(Cl3A)=Sof(Cl2A)=Sof(Cl1A)=1-FVAR(1) Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C88)=Sof(H88)=FVAR(1) Sof(O1B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C2B)= Sof(H2BA)=Sof(H2BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(2) Sof(O1A)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)= Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(2) Sof(H3BB)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C92)=Sof(H92A)=Sof(H92B)= Sof(H92C)=Sof(C93)=Sof(H93A)=Sof(H93B)=1-FVAR(3) Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H3AA)= Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(3) 6.a Ternary CH refined with riding coordinates: C88(H88), C89(H89), C90(H90), C3(H3AA), C3(H3BB), C84(H84), C3A(H3A), C84A(H84A), C88A(H88A), C3B(H3B) 6.b Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C30(H30C,H30D), C31(H31C,H31D), C32(H32C,H32D), C33(H33C,H33D), C34(H34C,H34D), C36(H36C,H36D), C37(H37C,H37D), C38(H38C,H38D), C39(H39C,H39D), C40(H40C,H40D), C61(H61C,H61D), C62(H62C,H62D), C63(H63C,H63D), C64(H64C, H64D), C65(H65C,H65D), C67(H67C,H67D), C68(H68C,H68D), C69(H69C,H69D), C70(H70C,H70D), C85(H85C,H85D), C110(H11A,H11B), C1(H1A,H1B), C2A(H2AA,H2AB), C30A(H30A,H30B), C31A(H31A,H31B), C32A(H32A,H32B), C33A(H33A,H33B), C34A(H34A, H34B), C36A(H36A,H36B), C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,H39B), C40A(H40A,H40B), C61A(H61A,H61B), C62A(H62A,H62B), C63A(H63A,H63B), C64A(H64A, H64B), C65A(H65A,H65B), C67A(H67A,H67B), C68A(H68A,H68B), C69A(H69A,H69B), C70A(H70A,H70B), C85A(H85A,H85B), C2B(H2BA,H2BB), C93(H93A,H93B) 6.c Aromatic/amide H refined with riding coordinates: C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C29(H29), C43(H43), C44(H44), C49(H49), C50(H50), C53(H53), C54(H54), C56(H56), C60(H60), C73(H73), C74(H74), C79(H79), C80(H80), C82(H82), C83(H83), C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C18A(H18A), C19A(H19A), C22A(H22A), C23A(H23A), C25A(H25A), C29A(H29A), C43A(H43A), C44A(H44A), C49A(H49A), C50A(H50A), C53A(H53A), C54A(H54A), C56A(H56A), C60A(H60A), C73A(H73A), C74A(H74A), C79A(H79A), C80A(H80A), C82A(H82A), C83A(H83A) 6.d Idealised Me refined as rotating group: C1A(H1AA,H1AB,H1AC), C4(H4A,H4B,H4C), C35(H35D,H35E,H35F), C41(H41D,H41E, H41F), C66(H66D,H66E,H66F), C71(H71D,H71E,H71F), C86(H86D,H86E,H86F), C87(H87D, H87E,H87F), C1B(H1BA,H1BB,H1BC), C4A(H4AA,H4AB,H4AC), C35A(H35A,H35B,H35C), C41A(H41A,H41B,H41C), C66A(H66A,H66B,H66C), C71A(H71A,H71B,H71C), C86A(H86A, H86B,H86C), C87A(H87A,H87B,H87C), C4B(H4BA,H4BB,H4BC), C1C(H1CA,H1CB,H1CC), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C) ; _shelx_res_file ; TITL tx5285_a.res in P-1 tx5285.res created by SHELXL-2018/3 at 09:47:55 on 19-Mar-2021 REM Old TITL tx5285 in P-1 REM SHELXT solution in P-1: R1 0.244, Rweak 0.024, Alpha 0.068 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C63A N16 O204 S9 CELL 1.54184 19.1376 19.3087 22.5989 90.189 102.678 97.38 ZERR 2 0.0004 0.0003 0.0003 0.001 0.002 0.001 LATT 1 SFAC C H Cl N O S UNIT 358 390 18 24 8 12 DFIX 1.76 0.01 Cl1A C88A Cl2A C88A Cl3A C88A DFIX 1.54 0.01 C93 C3 C4 C3 C93 C91 C92 C3 C3 C2 C2 C1A SIMU 0.02 0.04 1.7 O1A C1B C2A C3A C4A O1B C3B C4B C2B C1C DFIX 1.54 0.01 C3A C2A C3B C2B C2A C1B C2B C1C C4B C3B ISOR 0.01 0.02 C88 C88A Cl3A Cl2A Cl1A Cl3 Cl1 Cl2 SIMU 0.02 0.04 1.7 O1 C1A C2 C3 C4 C91 C92 C93 SIMU 0.02 0.04 1.7 C88A Cl3A Cl2A Cl1A C88 Cl1 Cl2 Cl3 ISOR 0.01 0.02 O1A C1B C2A C3A C4A O1B C3B C4B C2B C1C ISOR 0.01 0.02 O1 C1A C2 C3 C4 C91 C92 C93 DFIX 1.47 0.01 O1B C3B O1A C3A DANG 2.5 0.02 C1C C3B DANG 2.5 0.02 C1B C3A ISOR 0.01 0.02 O2 C84 C85 C86 C87 SIMU 0.02 0.04 1.7 O2 C84 C85 C86 C87 DFIX 1.54 0.01 C87 C84 C85 C84 C86 C85 DFIX 1.54 0.01 C85A C84A C86A C85A C87A C84A ISOR 0.01 0.02 C87A C84A O2A C85A C86A SIMU 0.02 0.04 1.7 O2A C84A C87A C85A C86A DELU 0.005 0.005 O2 C84 C87 DELU C63A C64A DELU 0.005 0.005 C27A C36A L.S. 4 PLAN 46 CONF LIST 6 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.176400 7.968000 FVAR 0.16180 0.59044 0.59730 0.56937 PART 1 CL1 3 0.899698 1.232562 0.169470 21.00000 0.08016 0.22082 = 0.21121 0.03343 -0.01480 0.00236 CL2 3 1.000804 1.324799 0.262143 21.00000 0.14174 0.15102 = 0.07807 0.00935 0.02028 0.06663 CL3 3 1.041566 1.198780 0.219916 21.00000 0.11587 0.08218 = 0.11197 0.02171 0.00020 0.02171 C88 1 0.988754 1.266038 0.199669 21.00000 0.07835 0.09370 = 0.06714 0.03202 0.01967 0.01432 AFIX 13 H88 2 1.006985 1.291780 0.167667 21.00000 -1.20000 AFIX 0 PART 0 CL4 3 0.544829 0.935572 0.248881 11.00000 0.22897 0.13117 = 0.10632 -0.00044 -0.02055 -0.02120 CL5 3 0.492272 0.962212 0.355842 11.00000 0.12205 0.22398 = 0.22916 0.03656 0.05893 0.02431 CL6 3 0.617973 0.898583 0.363741 11.00000 0.13850 0.61748 = 0.14478 0.12275 0.06652 0.16214 C89 1 0.560511 0.934723 0.324471 11.00000 0.23585 0.21798 = 0.12118 0.03546 0.03198 0.10594 AFIX 13 H89 2 0.590010 0.980650 0.330099 11.00000 -1.20000 AFIX 0 CL7 3 0.853095 0.766196 0.217435 11.00000 0.09713 0.11040 = 0.09883 0.00634 0.01411 0.00447 CL8 3 0.986803 0.846336 0.212111 11.00000 0.06912 0.09078 = 0.12230 -0.00316 -0.01799 0.01428 CL9 3 0.873081 0.822377 0.103589 11.00000 0.07899 0.13171 = 0.06521 -0.02116 0.00990 0.02768 C90 1 0.893932 0.834744 0.183099 11.00000 0.06936 0.08601 = 0.06922 -0.01446 0.00399 0.02559 AFIX 13 H90 2 0.875174 0.877301 0.192735 11.00000 -1.20000 AFIX 0 S1 6 0.675978 0.321458 0.176079 11.00000 0.07539 0.07813 = 0.06714 0.02819 0.03338 0.04497 S2 6 0.164823 0.478185 0.381668 11.00000 0.07996 0.04396 = 0.05753 0.00652 0.03416 0.02765 S3 6 -0.216764 0.657180 0.721367 11.00000 0.07755 0.04674 = 0.06191 0.00218 0.03335 0.02406 O1 5 0.941565 0.325367 -0.049991 11.00000 0.12597 0.08765 = 0.15566 0.01357 0.10054 0.04157 O2 5 -0.385279 0.936205 0.894995 11.00000 0.10288 0.13091 = 0.05977 -0.01610 0.02788 0.06443 N1 4 0.723745 0.339447 0.126647 11.00000 0.05972 0.06385 = 0.05601 0.01224 0.02142 0.03280 N2 4 0.624604 0.381926 0.165343 11.00000 0.05569 0.06253 = 0.05450 0.01112 0.01995 0.02690 N3 4 0.215202 0.509246 0.336842 11.00000 0.05900 0.04398 = 0.04445 -0.00016 0.01686 0.02265 N4 4 0.125842 0.545143 0.392022 11.00000 0.05878 0.04164 = 0.04702 0.00081 0.01966 0.01891 N5 4 -0.185190 0.689821 0.665251 11.00000 0.05764 0.04545 = 0.05391 -0.00058 0.02086 0.02134 N6 4 -0.242902 0.724651 0.747223 11.00000 0.06035 0.04733 = 0.05669 -0.00383 0.02360 0.01804 PART 1 C1A 1 0.910681 0.283567 -0.169383 41.00000 0.11417 0.13605 = 0.15380 -0.03878 -0.01852 0.04374 AFIX 137 H1AA 2 0.878761 0.293256 -0.143940 41.00000 -1.50000 H1AB 2 0.905646 0.234115 -0.177427 41.00000 -1.50000 H1AC 2 0.898659 0.306974 -0.206953 41.00000 -1.50000 AFIX 0 C2 1 0.988516 0.309558 -0.137325 41.00000 0.11026 0.11694 = 0.12902 -0.01312 0.07067 0.04878 AFIX 23 H2A 2 1.013040 0.271391 -0.118966 41.00000 -1.20000 H2B 2 1.015236 0.332215 -0.165362 41.00000 -1.20000 AFIX 0 PART 0 C3 1 0.980634 0.360532 -0.089985 11.00000 0.10462 0.11183 = 0.10704 0.01675 0.06759 0.04564 PART 1 AFIX 13 H3AA 2 0.968282 0.406528 -0.103364 41.00000 -1.20000 AFIX 13 PART 2 H3BB 2 0.954342 0.401216 -0.095397 -41.00000 -1.20000 AFIX 0 PART 1 C4 1 1.060549 0.355563 -0.058503 41.00000 0.15223 0.13294 = 0.12648 0.04311 0.02753 0.04351 AFIX 137 H4A 2 1.076177 0.316019 -0.075225 41.00000 -1.50000 H4B 2 1.064437 0.350173 -0.015735 41.00000 -1.50000 H4C 2 1.090403 0.397427 -0.065101 41.00000 -1.50000 AFIX 0 PART 0 C5 1 0.888613 0.354802 -0.030785 11.00000 0.07764 0.06941 = 0.09447 -0.00179 0.05156 0.02397 C6 1 0.877565 0.423381 -0.034637 11.00000 0.05907 0.07573 = 0.06636 0.00774 0.03292 0.01986 AFIX 43 H6 2 0.904870 0.454053 -0.055056 11.00000 -1.20000 AFIX 0 C7 1 0.825791 0.447527 -0.008231 11.00000 0.05406 0.06211 = 0.05989 0.00749 0.01908 0.02350 AFIX 43 H7 2 0.819243 0.494391 -0.011225 11.00000 -1.20000 AFIX 0 C8 1 0.783860 0.403919 0.022286 11.00000 0.04395 0.05356 = 0.04459 -0.00353 0.01101 0.01433 C9 1 0.794191 0.333559 0.023913 11.00000 0.06716 0.05303 = 0.08347 -0.00149 0.03830 0.01567 AFIX 43 H9 2 0.765678 0.301937 0.042549 11.00000 -1.20000 AFIX 0 C10 1 0.846284 0.310749 -0.001880 11.00000 0.10102 0.05275 = 0.12683 -0.00305 0.07021 0.02128 AFIX 43 H10 2 0.852872 0.263864 0.000444 11.00000 -1.20000 AFIX 0 C11 1 0.728516 0.430385 0.049904 11.00000 0.04033 0.05371 = 0.04500 -0.00412 0.01049 0.01314 C12 1 0.697974 0.489126 0.030081 11.00000 0.05422 0.05231 = 0.05087 0.00644 0.02203 0.01676 AFIX 43 H12 2 0.714817 0.514083 -0.000242 11.00000 -1.20000 AFIX 0 C13 1 0.642384 0.513883 0.053101 11.00000 0.05416 0.04826 = 0.05393 0.00398 0.01871 0.01955 AFIX 43 H13 2 0.625570 0.554666 0.037514 11.00000 -1.20000 AFIX 0 C14 1 0.611827 0.481609 0.096831 11.00000 0.04316 0.04483 = 0.04463 -0.00168 0.01159 0.01423 C15 1 0.643532 0.421458 0.121087 11.00000 0.04349 0.04980 = 0.04265 -0.00026 0.01211 0.01659 C16 1 0.701311 0.396240 0.098296 11.00000 0.04187 0.05310 = 0.04400 -0.00088 0.01082 0.01485 C17 1 0.548956 0.505940 0.115613 11.00000 0.04278 0.04424 = 0.04507 -0.00414 0.01419 0.01250 C18 1 0.503351 0.544081 0.075144 11.00000 0.05115 0.04781 = 0.04325 0.00002 0.01647 0.01718 AFIX 43 H18 2 0.512269 0.552318 0.036782 11.00000 -1.20000 AFIX 0 C19 1 0.445331 0.569867 0.090701 11.00000 0.04759 0.04388 = 0.04499 -0.00104 0.00985 0.01829 AFIX 43 H19 2 0.416317 0.596174 0.063679 11.00000 -1.20000 AFIX 0 C20 1 0.431339 0.555615 0.147567 11.00000 0.04066 0.04043 = 0.04517 -0.00592 0.01128 0.01059 C21 1 0.375655 0.576681 0.176460 11.00000 0.04308 0.03847 = 0.04433 -0.00503 0.01285 0.01128 C22 1 0.320156 0.615864 0.154379 11.00000 0.04571 0.04340 = 0.04403 0.00068 0.01175 0.01324 AFIX 43 H22 2 0.313485 0.632559 0.115254 11.00000 -1.20000 AFIX 0 C23 1 0.274926 0.629550 0.191907 11.00000 0.04552 0.04498 = 0.05021 -0.00125 0.01469 0.01696 AFIX 43 H23 2 0.238260 0.656689 0.177945 11.00000 -1.20000 AFIX 0 C24 1 0.283194 0.603399 0.250471 11.00000 0.04116 0.04382 = 0.04622 -0.00424 0.01444 0.01004 C25 1 0.337821 0.560800 0.271077 11.00000 0.04274 0.04556 = 0.04012 -0.00243 0.01036 0.01286 AFIX 43 H25 2 0.342192 0.540620 0.308802 11.00000 -1.20000 AFIX 0 C26 1 0.384570 0.549505 0.234585 11.00000 0.04044 0.04262 = 0.04390 -0.00900 0.00845 0.01286 C27 1 0.449589 0.508270 0.247933 11.00000 0.03880 0.05357 = 0.03775 -0.00435 0.00966 0.01907 C28 1 0.474763 0.515906 0.188149 11.00000 0.04114 0.04403 = 0.04014 -0.00410 0.01060 0.01197 C29 1 0.534371 0.492447 0.172896 11.00000 0.04375 0.04726 = 0.03896 -0.00081 0.00729 0.01724 AFIX 43 H29 2 0.564521 0.467850 0.200629 11.00000 -1.20000 AFIX 0 C30 1 0.422451 0.432378 0.259899 11.00000 0.04523 0.04937 = 0.04002 -0.00061 0.01104 0.01659 AFIX 23 H30C 2 0.400108 0.432712 0.294479 11.00000 -1.20000 H30D 2 0.385016 0.414294 0.225077 11.00000 -1.20000 AFIX 0 C31 1 0.478622 0.381496 0.272155 11.00000 0.05694 0.05901 = 0.06234 0.00854 0.01918 0.02657 AFIX 23 H31C 2 0.502347 0.381866 0.238360 11.00000 -1.20000 H31D 2 0.515060 0.397904 0.308150 11.00000 -1.20000 AFIX 0 C32 1 0.448489 0.308668 0.280929 11.00000 0.09659 0.05937 = 0.07383 0.00680 0.03339 0.02946 AFIX 23 H32C 2 0.414571 0.290543 0.244043 11.00000 -1.20000 H32D 2 0.422449 0.307998 0.313269 11.00000 -1.20000 AFIX 0 C33 1 0.509872 0.260705 0.297311 11.00000 0.12766 0.06956 = 0.12069 0.00488 0.03163 0.03034 AFIX 23 H33C 2 0.537565 0.264174 0.266026 11.00000 -1.20000 H33D 2 0.542263 0.278075 0.335178 11.00000 -1.20000 AFIX 0 C34 1 0.483833 0.187629 0.303390 11.00000 0.13755 0.07711 = 0.15228 -0.00202 0.04671 0.02340 AFIX 23 H34C 2 0.453239 0.168498 0.265313 11.00000 -1.20000 H34D 2 0.455742 0.182941 0.334381 11.00000 -1.20000 AFIX 0 C35 1 0.549499 0.148513 0.321022 11.00000 0.20903 0.14191 = 0.25407 0.03488 0.03438 0.11871 AFIX 137 H35D 2 0.583316 0.172556 0.354834 11.00000 -1.50000 H35E 2 0.572119 0.146461 0.287227 11.00000 -1.50000 H35F 2 0.534322 0.101947 0.332086 11.00000 -1.50000 AFIX 0 C36 1 0.511713 0.542743 0.299184 11.00000 0.04385 0.05462 = 0.04712 -0.00395 0.00948 0.01710 AFIX 23 H36C 2 0.554116 0.520482 0.298238 11.00000 -1.20000 H36D 2 0.522515 0.591210 0.289255 11.00000 -1.20000 AFIX 0 C37 1 0.501882 0.541717 0.364139 11.00000 0.05320 0.06491 = 0.04495 -0.00710 0.00845 0.01713 AFIX 23 H37C 2 0.460971 0.565522 0.366807 11.00000 -1.20000 H37D 2 0.491527 0.493714 0.375492 11.00000 -1.20000 AFIX 0 C38 1 0.568808 0.576907 0.407901 11.00000 0.05371 0.06631 = 0.05056 -0.00718 0.00497 0.01385 AFIX 23 H38C 2 0.610011 0.555411 0.402058 11.00000 -1.20000 H38D 2 0.576715 0.625585 0.397598 11.00000 -1.20000 AFIX 0 C39 1 0.566473 0.573770 0.474147 11.00000 0.06591 0.07890 = 0.04824 -0.00585 0.00966 0.01294 AFIX 23 H39C 2 0.557335 0.525268 0.484596 11.00000 -1.20000 H39D 2 0.526627 0.596954 0.480719 11.00000 -1.20000 AFIX 0 C40 1 0.635847 0.607686 0.515870 11.00000 0.07767 0.12194 = 0.05075 -0.00523 0.00122 -0.00603 AFIX 23 H40C 2 0.643278 0.657005 0.507517 11.00000 -1.20000 H40D 2 0.676220 0.586717 0.507488 11.00000 -1.20000 AFIX 0 C41 1 0.634392 0.599589 0.582451 11.00000 0.11038 0.15735 = 0.05617 -0.00394 0.00256 -0.01046 AFIX 137 H41D 2 0.677889 0.624145 0.607113 11.00000 -1.50000 H41E 2 0.631005 0.550949 0.591706 11.00000 -1.50000 H41F 2 0.593362 0.618556 0.590606 11.00000 -1.50000 AFIX 0 C42 1 0.234794 0.622407 0.288905 11.00000 0.04427 0.04267 = 0.04500 -0.00531 0.01297 0.01450 C43 1 0.215345 0.688585 0.287808 11.00000 0.06027 0.03949 = 0.06258 0.00021 0.02881 0.01187 AFIX 43 H43 2 0.235830 0.721413 0.264393 11.00000 -1.20000 AFIX 0 C44 1 0.166094 0.709387 0.320205 11.00000 0.06130 0.03843 = 0.06496 0.00298 0.02967 0.01886 AFIX 43 H44 2 0.156452 0.755400 0.317292 11.00000 -1.20000 AFIX 0 C45 1 0.131404 0.665996 0.355833 11.00000 0.04703 0.04216 = 0.04331 0.00038 0.01592 0.01597 C46 1 0.151668 0.596744 0.360367 11.00000 0.04623 0.03966 = 0.03632 -0.00253 0.01137 0.01568 C47 1 0.203362 0.576038 0.327776 11.00000 0.04473 0.04106 = 0.03738 -0.00429 0.01055 0.01385 C48 1 0.077760 0.691072 0.386270 11.00000 0.04670 0.03957 = 0.04974 0.00103 0.01732 0.01656 C49 1 0.037885 0.743093 0.358383 11.00000 0.05934 0.04993 = 0.04902 0.00905 0.02129 0.02469 AFIX 43 H49 2 0.043181 0.757650 0.320241 11.00000 -1.20000 AFIX 0 C50 1 -0.009280 0.773391 0.386280 11.00000 0.05653 0.04753 = 0.05540 0.00854 0.02048 0.02740 AFIX 43 H50 2 -0.034458 0.808473 0.367656 11.00000 -1.20000 AFIX 0 C51 1 -0.017759 0.750057 0.442316 11.00000 0.04456 0.04164 = 0.05022 0.00076 0.01537 0.01819 C52 1 -0.062378 0.771551 0.482458 11.00000 0.04187 0.04176 = 0.04980 0.00240 0.01419 0.01675 C53 1 -0.107310 0.823574 0.477151 11.00000 0.05247 0.04599 = 0.05433 0.01189 0.01612 0.02539 AFIX 43 H53 2 -0.113337 0.851343 0.443329 11.00000 -1.20000 AFIX 0 C54 1 -0.142828 0.833217 0.523090 11.00000 0.04938 0.04979 = 0.05739 0.00294 0.01671 0.02705 AFIX 43 H54 2 -0.172880 0.867901 0.519610 11.00000 -1.20000 AFIX 0 C55 1 -0.134960 0.792488 0.574529 11.00000 0.04147 0.04679 = 0.05361 0.00044 0.01743 0.01756 C56 1 -0.090185 0.739034 0.578917 11.00000 0.04296 0.04279 = 0.04703 0.00182 0.01420 0.01730 AFIX 43 H56 2 -0.084935 0.710522 0.612266 11.00000 -1.20000 AFIX 0 C57 1 -0.054365 0.729458 0.533435 11.00000 0.03954 0.03815 = 0.04689 -0.00026 0.01224 0.01559 C58 1 -0.003577 0.675655 0.528489 11.00000 0.04278 0.03929 = 0.04718 0.00268 0.01496 0.02052 C59 1 0.018910 0.696066 0.469819 11.00000 0.04222 0.03933 = 0.04484 -0.00097 0.01291 0.01365 C60 1 0.066319 0.666438 0.441892 11.00000 0.04391 0.03761 = 0.04652 -0.00101 0.01267 0.01646 AFIX 43 H60 2 0.090296 0.630417 0.460121 11.00000 -1.20000 AFIX 0 C61 1 0.060944 0.679312 0.583710 11.00000 0.04485 0.04383 = 0.04613 0.00309 0.01529 0.01980 AFIX 23 H61C 2 0.042961 0.662469 0.618675 11.00000 -1.20000 H61D 2 0.093635 0.647823 0.575675 11.00000 -1.20000 AFIX 0 C62 1 0.103093 0.750594 0.599684 11.00000 0.05764 0.04789 = 0.05756 0.00403 0.01177 0.01782 AFIX 23 H62C 2 0.070562 0.782278 0.607672 11.00000 -1.20000 H62D 2 0.121592 0.767432 0.564960 11.00000 -1.20000 AFIX 0 C63 1 0.165513 0.752729 0.654002 11.00000 0.06100 0.05750 = 0.06852 0.00279 0.00408 0.01363 AFIX 23 H63C 2 0.201042 0.725567 0.644352 11.00000 -1.20000 H63D 2 0.148113 0.731073 0.687636 11.00000 -1.20000 AFIX 0 C64 1 0.202239 0.827376 0.673776 11.00000 0.07766 0.06506 = 0.08356 0.00691 -0.00039 0.01629 AFIX 23 H64C 2 0.222150 0.847509 0.640781 11.00000 -1.20000 H64D 2 0.165543 0.855149 0.680057 11.00000 -1.20000 AFIX 0 C65 1 0.260877 0.833505 0.729713 11.00000 0.08855 0.07665 = 0.10069 0.00127 -0.00963 0.00778 AFIX 23 H65C 2 0.298368 0.806522 0.723866 11.00000 -1.20000 H65D 2 0.241570 0.814143 0.763274 11.00000 -1.20000 AFIX 0 C66 1 0.293608 0.909073 0.745435 11.00000 0.11239 0.08094 = 0.13201 -0.00829 -0.01723 0.00777 AFIX 137 H66D 2 0.332940 0.910838 0.780304 11.00000 -1.50000 H66E 2 0.257447 0.935165 0.754235 11.00000 -1.50000 H66F 2 0.311102 0.928928 0.711691 11.00000 -1.50000 AFIX 0 C67 1 -0.114431 0.591015 0.471867 11.00000 0.04527 0.04588 = 0.05833 0.00551 0.01029 0.01877 AFIX 23 H67C 2 -0.151418 0.610189 0.487577 11.00000 -1.20000 H67D 2 -0.106808 0.617803 0.437069 11.00000 -1.20000 AFIX 0 C68 1 -0.142000 0.516013 0.450822 11.00000 0.05156 0.04896 = 0.04531 0.00258 0.01035 0.01891 AFIX 23 H68C 2 -0.105868 0.497371 0.433577 11.00000 -1.20000 H68D 2 -0.147884 0.488793 0.485816 11.00000 -1.20000 AFIX 0 C69 1 -0.212716 0.506837 0.404480 11.00000 0.04827 0.05622 = 0.06296 0.00124 0.00975 0.01833 AFIX 23 H69C 2 -0.249725 0.521551 0.423090 11.00000 -1.20000 H69D 2 -0.208085 0.537604 0.371320 11.00000 -1.20000 AFIX 0 C70 1 -0.237549 0.433946 0.378853 11.00000 0.05344 0.06079 = 0.07022 -0.00364 0.00516 0.01474 AFIX 23 H70C 2 -0.243102 0.403074 0.411756 11.00000 -1.20000 H70D 2 -0.200575 0.418840 0.360421 11.00000 -1.20000 AFIX 0 C71 1 -0.308953 0.426861 0.331473 11.00000 0.06874 0.09533 = 0.08313 -0.01870 -0.00787 0.01320 AFIX 137 H71D 2 -0.346573 0.438889 0.349977 11.00000 -1.50000 H71E 2 -0.320904 0.379543 0.315765 11.00000 -1.50000 H71F 2 -0.304181 0.457705 0.298950 11.00000 -1.50000 AFIX 0 C72 1 -0.170885 0.808363 0.623899 11.00000 0.04363 0.04714 = 0.05188 -0.00027 0.01598 0.01909 C73 1 -0.184882 0.875515 0.633587 11.00000 0.05004 0.04444 = 0.06519 0.00264 0.02479 0.01840 AFIX 43 H73 2 -0.171316 0.910112 0.608244 11.00000 -1.20000 AFIX 0 C74 1 -0.218360 0.894374 0.679449 11.00000 0.04933 0.04210 = 0.06721 -0.00318 0.02047 0.01651 AFIX 43 H74 2 -0.225706 0.940802 0.682622 11.00000 -1.20000 AFIX 0 C75 1 -0.241042 0.848612 0.720059 11.00000 0.04257 0.04408 = 0.05434 -0.00780 0.01170 0.01538 C76 1 -0.226294 0.778072 0.713107 11.00000 0.04084 0.04348 = 0.04777 -0.00456 0.01117 0.01555 C77 1 -0.192730 0.758260 0.665374 11.00000 0.03914 0.04405 = 0.04752 -0.00184 0.00830 0.01756 C78 1 -0.279117 0.870406 0.766306 11.00000 0.04648 0.04662 = 0.05646 -0.01098 0.01525 0.01367 C79 1 -0.320406 0.925881 0.754432 11.00000 0.05766 0.05151 = 0.06466 -0.00281 0.02149 0.01972 AFIX 43 H79 2 -0.323886 0.948099 0.717648 11.00000 -1.20000 AFIX 0 C80 1 -0.356117 0.948059 0.796786 11.00000 0.06419 0.06173 = 0.06981 -0.00911 0.02268 0.02825 AFIX 43 H80 2 -0.382140 0.985741 0.788677 11.00000 -1.20000 AFIX 0 C81 1 -0.353156 0.914391 0.850920 11.00000 0.06552 0.08683 = 0.05151 -0.02200 0.01546 0.02935 C82 1 -0.311445 0.860932 0.863459 11.00000 0.08561 0.09425 = 0.04594 -0.00462 0.01737 0.04253 AFIX 43 H82 2 -0.307658 0.839249 0.900505 11.00000 -1.20000 AFIX 0 C83 1 -0.275142 0.839080 0.821728 11.00000 0.06266 0.07275 = 0.05028 -0.00572 0.01034 0.03324 AFIX 43 H83 2 -0.247550 0.802674 0.831059 11.00000 -1.20000 AFIX 0 C84 1 -0.468502 0.930293 0.873426 11.00000 0.11847 0.15244 = 0.10793 0.01064 0.06949 0.05608 AFIX 13 H84 2 -0.484445 0.950236 0.833678 11.00000 -1.20000 AFIX 0 C85 1 -0.495989 0.961839 0.922782 11.00000 0.17883 0.19849 = 0.17388 -0.00081 0.08221 0.07074 AFIX 23 H85C 2 -0.548156 0.959975 0.912468 11.00000 -1.20000 H85D 2 -0.481458 0.939472 0.961089 11.00000 -1.20000 AFIX 0 C86 1 -0.459659 1.033553 0.924135 11.00000 0.14868 0.19190 = 0.14960 -0.03464 0.07724 0.00742 AFIX 137 H86D 2 -0.440061 1.040575 0.888656 11.00000 -1.50000 H86E 2 -0.421304 1.041380 0.959778 11.00000 -1.50000 H86F 2 -0.493798 1.065715 0.924860 11.00000 -1.50000 AFIX 0 C87 1 -0.506921 0.854534 0.879091 11.00000 0.18525 0.16496 = 0.16357 0.07078 0.04299 0.01349 AFIX 137 H87D 2 -0.501666 0.825127 0.846437 11.00000 -1.50000 H87E 2 -0.557316 0.856044 0.877154 11.00000 -1.50000 H87F 2 -0.485282 0.836091 0.917149 11.00000 -1.50000 AFIX 0 C110 1 -0.044614 0.600483 0.520392 11.00000 0.04437 0.04271 = 0.04649 0.00644 0.01404 0.01783 AFIX 23 H11A 2 -0.012774 0.569187 0.510439 11.00000 -1.20000 H11B 2 -0.055712 0.586556 0.558855 11.00000 -1.20000 AFIX 0 S1A 6 0.900001 0.786408 -0.057138 11.00000 0.06091 0.05359 = 0.08311 -0.01824 0.02045 0.00030 S2A 6 0.455456 0.726198 0.311395 11.00000 0.06333 0.06274 = 0.05605 -0.00341 0.01348 0.02942 S3A 6 0.229766 1.091178 0.699104 11.00000 0.07463 0.07872 = 0.07426 -0.02879 0.02760 -0.00483 PART 1 O1A 5 1.069015 0.487541 -0.198122 31.00000 0.05741 0.11477 = 0.08814 -0.02378 0.02403 0.03988 PART 0 O2A 5 -0.048145 0.981326 0.911768 11.00000 0.11324 0.24405 = 0.05988 0.01552 0.03379 0.08908 N1A 4 0.915644 0.718088 -0.090572 11.00000 0.05364 0.05139 = 0.06204 -0.00630 0.01894 0.00706 N2A 4 0.819401 0.761826 -0.047971 11.00000 0.05766 0.04985 = 0.06180 -0.01031 0.01552 0.01055 N3A 4 0.460701 0.736332 0.241995 11.00000 0.05119 0.05559 = 0.06367 -0.01129 0.01205 0.02162 N4A 4 0.395143 0.775482 0.316961 11.00000 0.05686 0.05232 = 0.05016 -0.00383 0.01365 0.01953 N5A 4 0.207059 1.050256 0.633784 11.00000 0.06809 0.05516 = 0.06132 -0.01171 0.02414 0.01006 N6A 4 0.165958 1.058281 0.730508 11.00000 0.06498 0.06843 = 0.05912 -0.01673 0.01759 0.01363 C1 1 0.351551 0.973390 0.477317 11.00000 0.05525 0.06203 = 0.05319 -0.01074 0.01402 0.00847 AFIX 23 H1A 2 0.361905 0.978727 0.521194 11.00000 -1.20000 H1B 2 0.393673 0.958386 0.466428 11.00000 -1.20000 AFIX 0 PART 1 C1B 1 1.199380 0.487542 -0.225263 31.00000 0.12203 0.14793 = 0.19913 -0.03258 0.00855 0.05517 AFIX 137 H1BA 2 1.220366 0.472848 -0.185506 31.00000 -1.50000 H1BB 2 1.182019 0.531569 -0.221969 31.00000 -1.50000 H1BC 2 1.235246 0.492501 -0.249272 31.00000 -1.50000 AFIX 0 C2A 1 1.136263 0.432736 -0.255699 31.00000 0.11574 0.14113 = 0.14006 -0.01695 0.04399 0.04048 AFIX 23 H2AA 2 1.136110 0.390841 -0.232134 31.00000 -1.20000 H2AB 2 1.141337 0.420348 -0.296034 31.00000 -1.20000 AFIX 0 C3A 1 1.065381 0.463497 -0.259701 31.00000 0.08011 0.11156 = 0.09753 -0.01872 0.04110 0.03563 AFIX 13 H3A 2 1.023723 0.427573 -0.273342 31.00000 -1.20000 AFIX 0 C4A 1 1.065167 0.516001 -0.300597 31.00000 0.11768 0.14542 = 0.12131 0.03803 0.07609 0.04002 AFIX 137 H4AA 2 1.065211 0.496626 -0.339763 31.00000 -1.50000 H4AB 2 1.107424 0.549594 -0.287433 31.00000 -1.50000 H4AC 2 1.022716 0.538471 -0.303171 31.00000 -1.50000 AFIX 0 PART 0 C5A 1 1.012132 0.511413 -0.182490 11.00000 0.05528 0.09854 = 0.05894 -0.01002 0.01780 0.03227 C6A 1 0.941372 0.496327 -0.214211 11.00000 0.05465 0.09635 = 0.05342 -0.02526 0.01137 0.02624 AFIX 43 H6A 2 0.929607 0.465947 -0.247981 11.00000 -1.20000 AFIX 0 C7A 1 0.887947 0.526935 -0.195223 11.00000 0.04893 0.06637 = 0.04945 -0.01118 0.01259 0.01870 AFIX 43 H7A 2 0.840222 0.516763 -0.216531 11.00000 -1.20000 AFIX 0 C8A 1 0.904523 0.572585 -0.144855 11.00000 0.04726 0.05415 = 0.03684 -0.00239 0.01125 0.01447 C9A 1 0.976237 0.586737 -0.113655 11.00000 0.05095 0.06368 = 0.04146 -0.00233 0.00751 0.01520 AFIX 43 H9A 2 0.988312 0.616932 -0.079757 11.00000 -1.20000 AFIX 0 C10A 1 1.030055 0.556460 -0.132362 11.00000 0.04771 0.08225 = 0.05749 -0.00090 0.00871 0.02127 AFIX 43 H10A 2 1.077882 0.566462 -0.111255 11.00000 -1.20000 AFIX 0 C11A 1 0.845887 0.602514 -0.124486 11.00000 0.04616 0.04862 = 0.03441 -0.00240 0.00908 0.01357 C12A 1 0.778873 0.565599 -0.129417 11.00000 0.05200 0.04475 = 0.04274 -0.00631 0.01424 0.01301 AFIX 43 H12A 2 0.769466 0.521484 -0.148320 11.00000 -1.20000 AFIX 0 C13A 1 0.723133 0.591021 -0.107265 11.00000 0.04437 0.04964 = 0.04031 -0.00301 0.01303 0.01134 AFIX 43 H13A 2 0.678504 0.563358 -0.113168 11.00000 -1.20000 AFIX 0 C14A 1 0.731861 0.655126 -0.077215 11.00000 0.04722 0.04968 = 0.03483 -0.00457 0.01010 0.01383 C15A 1 0.800206 0.696336 -0.072448 11.00000 0.04880 0.04602 = 0.03748 -0.00409 0.00865 0.01244 C16A 1 0.856026 0.670864 -0.096452 11.00000 0.04885 0.04628 = 0.03845 -0.00238 0.01213 0.00962 C17A 1 0.672652 0.678177 -0.052943 11.00000 0.04922 0.04934 = 0.04120 -0.00382 0.01283 0.01420 C18A 1 0.601498 0.664357 -0.087520 11.00000 0.05347 0.06332 = 0.04004 -0.01289 0.01160 0.01522 AFIX 43 H18A 2 0.593302 0.642892 -0.125767 11.00000 -1.20000 AFIX 0 C19A 1 0.543392 0.681734 -0.066338 11.00000 0.04641 0.06655 = 0.04213 -0.00679 0.00710 0.01958 AFIX 43 H19A 2 0.496714 0.672751 -0.090063 11.00000 -1.20000 AFIX 0 C20A 1 0.556195 0.712963 -0.008750 11.00000 0.04739 0.04672 = 0.04365 -0.00576 0.01321 0.01494 C21A 1 0.506624 0.734543 0.026173 11.00000 0.04810 0.04540 = 0.04686 -0.00835 0.01382 0.01023 C22A 1 0.431710 0.733664 0.010556 11.00000 0.04480 0.05573 = 0.04448 -0.00601 0.00970 0.01610 AFIX 43 H22A 2 0.405527 0.718619 -0.028027 11.00000 -1.20000 AFIX 0 C23A 1 0.397093 0.755742 0.053878 11.00000 0.04435 0.05853 = 0.04858 -0.00537 0.01185 0.01783 AFIX 43 H23A 2 0.347229 0.755290 0.044027 11.00000 -1.20000 AFIX 0 C24A 1 0.435896 0.778599 0.111957 11.00000 0.04743 0.05609 = 0.04887 -0.00796 0.01545 0.01459 C25A 1 0.510826 0.780117 0.127038 11.00000 0.04869 0.06524 = 0.04945 -0.02001 0.01308 0.01087 AFIX 43 H25A 2 0.536926 0.795644 0.165523 11.00000 -1.20000 AFIX 0 C26A 1 0.546152 0.758318 0.084262 11.00000 0.04494 0.06403 = 0.05144 -0.01421 0.01345 0.01052 C27A 1 0.626957 0.754413 0.090588 11.00000 0.04495 0.07722 = 0.05447 -0.02682 0.01416 0.01041 C28A 1 0.626638 0.725973 0.027095 11.00000 0.04879 0.04732 = 0.04544 -0.01071 0.01342 0.00878 C29A 1 0.684527 0.709975 0.004973 11.00000 0.04455 0.04995 = 0.04469 -0.00871 0.01129 0.01195 AFIX 43 H29A 2 0.731268 0.720223 0.028355 11.00000 -1.20000 AFIX 0 C30A 1 0.674214 0.821572 0.110584 11.00000 0.05894 0.06638 = 0.05848 -0.01208 0.01515 0.01355 AFIX 23 H30A 2 0.667802 0.835569 0.150107 11.00000 -1.20000 H30B 2 0.724211 0.813925 0.115174 11.00000 -1.20000 AFIX 0 C31A 1 0.660237 0.878791 0.069074 11.00000 0.05593 0.09404 = 0.06477 0.00619 0.01094 0.01457 AFIX 23 H31A 2 0.609832 0.885532 0.063100 11.00000 -1.20000 H31B 2 0.668913 0.866030 0.030013 11.00000 -1.20000 AFIX 0 C32A 1 0.708991 0.949480 0.093292 11.00000 0.07752 0.08404 = 0.07417 -0.00666 0.00827 0.00727 AFIX 23 H32A 2 0.702151 0.959677 0.133540 11.00000 -1.20000 H32B 2 0.759054 0.942170 0.097663 11.00000 -1.20000 AFIX 0 C33A 1 0.697548 1.011044 0.057345 11.00000 0.07517 0.07682 = 0.10923 0.00358 0.01410 0.01758 AFIX 23 H33A 2 0.648122 1.019957 0.054060 11.00000 -1.20000 H33B 2 0.703346 1.001109 0.016723 11.00000 -1.20000 AFIX 0 C34A 1 0.748487 1.077456 0.082844 11.00000 0.11712 0.07433 = 0.12788 0.01430 0.00456 0.00972 AFIX 23 H34A 2 0.745577 1.085620 0.124557 11.00000 -1.20000 H34B 2 0.797722 1.070114 0.082987 11.00000 -1.20000 AFIX 0 C35A 1 0.732024 1.139792 0.048344 11.00000 0.12986 0.07791 = 0.18966 0.03948 -0.02336 0.01273 AFIX 137 H35A 2 0.770166 1.177511 0.062009 11.00000 -1.50000 H35B 2 0.687311 1.152796 0.054483 11.00000 -1.50000 H35C 2 0.727821 1.129865 0.005962 11.00000 -1.50000 AFIX 0 C36A 1 0.651130 0.693757 0.138803 11.00000 0.05053 0.07321 = 0.06227 -0.01855 -0.00018 0.02307 AFIX 23 H36A 2 0.618391 0.651159 0.125764 11.00000 -1.20000 H36B 2 0.698943 0.684740 0.135750 11.00000 -1.20000 AFIX 0 C37A 1 0.652870 0.707428 0.202638 11.00000 0.08186 0.10304 = 0.06686 0.00614 0.02401 0.03564 AFIX 23 H37A 2 0.604189 0.710611 0.207322 11.00000 -1.20000 H37B 2 0.681901 0.752059 0.215582 11.00000 -1.20000 AFIX 0 C38A 1 0.683015 0.652292 0.242130 11.00000 0.06448 0.09306 = 0.09857 0.01218 0.01285 0.02346 AFIX 23 H38A 2 0.731857 0.650238 0.237339 11.00000 -1.20000 H38B 2 0.654792 0.607780 0.227429 11.00000 -1.20000 AFIX 0 C39A 1 0.685448 0.660230 0.310376 11.00000 0.12742 0.12193 = 0.08351 0.02218 0.02413 0.04449 AFIX 23 H39A 2 0.637357 0.665977 0.315162 11.00000 -1.20000 H39B 2 0.697671 0.617128 0.329430 11.00000 -1.20000 AFIX 0 C40A 1 0.731795 0.713192 0.340261 11.00000 0.11084 0.18992 = 0.13705 0.03211 0.01404 -0.03178 AFIX 23 H40A 2 0.727851 0.754362 0.315894 11.00000 -1.20000 H40B 2 0.780508 0.701735 0.344543 11.00000 -1.20000 AFIX 0 C41A 1 0.720343 0.731725 0.405049 11.00000 0.16723 0.22834 = 0.08253 -0.02243 0.01929 -0.09450 AFIX 137 H41A 2 0.724415 0.691501 0.429806 11.00000 -1.50000 H41B 2 0.673214 0.745627 0.401312 11.00000 -1.50000 H41C 2 0.756416 0.769351 0.423545 11.00000 -1.50000 AFIX 0 C42A 1 0.397566 0.801670 0.157296 11.00000 0.04378 0.05439 = 0.05091 -0.01074 0.01475 0.01253 C43A 1 0.344221 0.843694 0.143240 11.00000 0.05698 0.06714 = 0.04759 0.00011 0.01853 0.02116 AFIX 43 H43A 2 0.331518 0.858090 0.103531 11.00000 -1.20000 AFIX 0 C44A 1 0.307513 0.866275 0.186098 11.00000 0.05334 0.05842 = 0.05658 0.00008 0.01929 0.02328 AFIX 43 H44A 2 0.272430 0.895389 0.173053 11.00000 -1.20000 AFIX 0 C45A 1 0.320204 0.848178 0.245048 11.00000 0.04747 0.04467 = 0.04972 -0.00667 0.01470 0.01225 C46A 1 0.375134 0.802966 0.262261 11.00000 0.04506 0.04325 = 0.05150 -0.00937 0.01222 0.01133 C47A 1 0.412801 0.780483 0.218905 11.00000 0.04275 0.04941 = 0.05232 -0.01151 0.01064 0.01134 C48A 1 0.279361 0.871915 0.288500 11.00000 0.04756 0.04320 = 0.05037 -0.00318 0.01682 0.01517 C49A 1 0.206866 0.882988 0.265537 11.00000 0.04982 0.04723 = 0.04180 -0.00442 0.01232 0.01661 AFIX 43 H49A 2 0.186811 0.876157 0.224233 11.00000 -1.20000 AFIX 0 C50A 1 0.165346 0.903841 0.303647 11.00000 0.04397 0.04388 = 0.04629 -0.00219 0.01015 0.01681 AFIX 43 H50A 2 0.117856 0.911378 0.288082 11.00000 -1.20000 AFIX 0 C51A 1 0.195173 0.913346 0.365048 11.00000 0.04556 0.03739 = 0.04585 -0.00218 0.01291 0.01541 C52A 1 0.163860 0.931387 0.415740 11.00000 0.04875 0.03813 = 0.04576 -0.00114 0.01260 0.01996 C53A 1 0.093513 0.941709 0.416718 11.00000 0.05035 0.04611 = 0.04635 -0.00163 0.01057 0.02264 AFIX 43 H53A 2 0.058575 0.940944 0.380813 11.00000 -1.20000 AFIX 0 C54A 1 0.076411 0.953131 0.472005 11.00000 0.04898 0.04886 = 0.05096 -0.00156 0.01510 0.02252 AFIX 43 H54A 2 0.029197 0.958901 0.473078 11.00000 -1.20000 AFIX 0 C55A 1 0.128739 0.956185 0.526414 11.00000 0.05331 0.04095 = 0.04958 -0.00160 0.01582 0.02188 C56A 1 0.200201 0.948279 0.524543 11.00000 0.04949 0.04728 = 0.04341 -0.00395 0.00919 0.01966 AFIX 43 H56A 2 0.235992 0.952149 0.560087 11.00000 -1.20000 AFIX 0 C57A 1 0.216977 0.934717 0.469560 11.00000 0.04691 0.04180 = 0.04647 -0.00255 0.01282 0.01578 C58A 1 0.287692 0.915188 0.457545 11.00000 0.04844 0.05308 = 0.04494 -0.00545 0.01394 0.01551 C59A 1 0.267732 0.903081 0.388927 11.00000 0.04510 0.04176 = 0.04797 -0.00384 0.01412 0.01365 C60A 1 0.308592 0.881998 0.350281 11.00000 0.04558 0.04631 = 0.05020 -0.00497 0.01388 0.01472 AFIX 43 H60A 2 0.356093 0.874521 0.365882 11.00000 -1.20000 AFIX 0 C61A 1 0.307382 0.848077 0.490346 11.00000 0.04959 0.06495 = 0.05123 -0.00024 0.01304 0.02700 AFIX 23 H61A 2 0.349976 0.835145 0.478761 11.00000 -1.20000 H61B 2 0.320039 0.858414 0.533709 11.00000 -1.20000 AFIX 0 C62A 1 0.248621 0.785680 0.477693 11.00000 0.05817 0.05813 = 0.07028 0.00813 0.01418 0.01977 AFIX 23 H62A 2 0.208507 0.796317 0.494385 11.00000 -1.20000 H62B 2 0.231252 0.779358 0.434101 11.00000 -1.20000 AFIX 0 C63A 1 0.271084 0.717306 0.503023 11.00000 0.06880 0.08102 = 0.15087 0.04028 0.01927 0.02635 AFIX 23 H63A 2 0.228396 0.684678 0.504035 11.00000 -1.20000 H63B 2 0.299347 0.725357 0.544248 11.00000 -1.20000 AFIX 0 C64A 1 0.319567 0.683267 0.460711 11.00000 0.09269 0.13158 = 0.10489 -0.01668 0.00873 0.05326 AFIX 23 H64A 2 0.292283 0.679563 0.418981 11.00000 -1.20000 H64B 2 0.363326 0.715332 0.462078 11.00000 -1.20000 AFIX 0 C65A 1 0.340505 0.612368 0.479009 11.00000 0.12047 0.11916 = 0.10011 -0.00336 0.00941 0.00592 AFIX 23 H65A 2 0.364004 0.594327 0.449435 11.00000 -1.20000 H65B 2 0.297543 0.580136 0.480038 11.00000 -1.20000 AFIX 0 C66A 1 0.391491 0.618112 0.541279 11.00000 0.13116 0.12132 = 0.16206 0.02901 0.03804 0.05483 AFIX 137 H66A 2 0.369896 0.640107 0.569643 11.00000 -1.50000 H66B 2 0.436264 0.645595 0.538963 11.00000 -1.50000 H66C 2 0.400494 0.572259 0.554536 11.00000 -1.50000 AFIX 0 C67A 1 0.341397 1.043333 0.451115 11.00000 0.07287 0.06593 = 0.06446 -0.00723 0.01424 0.00577 AFIX 23 H67A 2 0.301349 1.060149 0.464097 11.00000 -1.20000 H67B 2 0.328551 1.038031 0.407217 11.00000 -1.20000 AFIX 0 C68A 1 0.407803 1.097829 0.469296 11.00000 0.08280 0.07338 = 0.07872 -0.00675 0.02046 -0.00162 AFIX 23 H68A 2 0.423489 1.100086 0.513173 11.00000 -1.20000 H68B 2 0.446587 1.083340 0.452857 11.00000 -1.20000 AFIX 0 C69A 1 0.394365 1.169541 0.447417 11.00000 0.10073 0.08385 = 0.07533 -0.00159 0.00991 -0.01279 AFIX 23 H69A 2 0.354638 1.183367 0.462938 11.00000 -1.20000 H69B 2 0.379851 1.167413 0.403470 11.00000 -1.20000 AFIX 0 C70A 1 0.459301 1.224565 0.466566 11.00000 0.11525 0.08452 = 0.08573 -0.00070 0.02186 -0.01711 AFIX 23 H70A 2 0.448308 1.268034 0.447582 11.00000 -1.20000 H70B 2 0.499508 1.210183 0.452094 11.00000 -1.20000 AFIX 0 C71A 1 0.481796 1.237259 0.535011 11.00000 0.11222 0.10033 = 0.09113 -0.01810 0.01578 -0.01915 AFIX 137 H71A 2 0.500871 1.196991 0.553573 11.00000 -1.50000 H71B 2 0.440555 1.245522 0.550392 11.00000 -1.50000 H71C 2 0.518152 1.277270 0.544245 11.00000 -1.50000 AFIX 0 C72A 1 0.105749 0.962791 0.584294 11.00000 0.05383 0.04283 = 0.04721 -0.00049 0.01437 0.02507 C73A 1 0.044094 0.924914 0.593721 11.00000 0.05008 0.04726 = 0.05154 -0.00475 0.01272 0.02146 AFIX 43 H73A 2 0.015912 0.895585 0.562364 11.00000 -1.20000 AFIX 0 C74A 1 0.020864 0.928090 0.649061 11.00000 0.04921 0.05126 = 0.05277 -0.00422 0.01455 0.01832 AFIX 43 H74A 2 -0.021446 0.900209 0.652281 11.00000 -1.20000 AFIX 0 C75A 1 0.057364 0.969925 0.697829 11.00000 0.05313 0.05299 = 0.05088 0.00332 0.01680 0.02547 C76A 1 0.121968 1.011662 0.689727 11.00000 0.05865 0.05476 = 0.04515 -0.00580 0.01341 0.02253 C77A 1 0.146931 1.007484 0.633857 11.00000 0.05417 0.04489 = 0.05121 -0.00256 0.01723 0.01951 C78A 1 0.030551 0.973745 0.754241 11.00000 0.06223 0.05833 = 0.05031 0.00255 0.01850 0.02525 C79A 1 -0.042919 0.969979 0.751624 11.00000 0.06437 0.06423 = 0.05250 -0.00247 0.02102 0.02342 AFIX 43 H79A 2 -0.074713 0.964758 0.713846 11.00000 -1.20000 AFIX 0 C80A 1 -0.070803 0.973651 0.802685 11.00000 0.07052 0.09792 = 0.05561 0.01017 0.02690 0.04063 AFIX 43 H80A 2 -0.120417 0.971449 0.798953 11.00000 -1.20000 AFIX 0 C81A 1 -0.025681 0.980483 0.858375 11.00000 0.09650 0.15156 = 0.05475 0.02292 0.03343 0.06662 C82A 1 0.048722 0.984049 0.862397 11.00000 0.09077 0.17048 = 0.04672 0.01657 0.01423 0.07336 AFIX 43 H82A 2 0.080084 0.989202 0.900380 11.00000 -1.20000 AFIX 0 C83A 1 0.076401 0.980133 0.811754 11.00000 0.06793 0.10746 = 0.05302 0.01038 0.01430 0.04461 AFIX 43 H83A 2 0.125992 0.981738 0.815699 11.00000 -1.20000 AFIX 0 C84A 1 -0.121664 0.989811 0.914659 11.00000 0.15267 0.19045 = 0.11615 -0.01906 0.04588 0.06398 AFIX 13 H84A 2 -0.154611 0.967219 0.878369 11.00000 -1.20000 AFIX 0 C85A 1 -0.111349 1.065549 0.905877 11.00000 0.16493 0.21065 = 0.12331 -0.02509 0.06429 0.01657 AFIX 23 H85A 2 -0.158645 1.079949 0.891064 11.00000 -1.20000 H85B 2 -0.084924 1.073820 0.873980 11.00000 -1.20000 AFIX 0 C86A 1 -0.073034 1.112518 0.959161 11.00000 0.17241 0.21750 = 0.14263 -0.04416 0.01183 0.03374 AFIX 137 H86A 2 -0.104861 1.116408 0.986104 11.00000 -1.50000 H86B 2 -0.058679 1.157951 0.945256 11.00000 -1.50000 H86C 2 -0.031010 1.093292 0.980267 11.00000 -1.50000 AFIX 0 C87A 1 -0.146322 0.961883 0.969533 11.00000 0.15680 0.11802 = 0.10968 -0.02810 0.03838 0.02137 AFIX 137 H87A 2 -0.105966 0.966025 1.003720 11.00000 -1.50000 H87B 2 -0.166227 0.913620 0.962061 11.00000 -1.50000 H87C 2 -0.182565 0.988120 0.977960 11.00000 -1.50000 AFIX 0 PART 2 C88A 1 0.965473 1.254250 0.173154 -21.00000 0.07736 0.10507 = 0.09288 0.01921 0.02249 0.01768 AFIX 13 H88A 2 0.993264 1.286946 0.151157 -21.00000 -1.20000 AFIX 0 CL3A 3 1.012316 1.252213 0.248952 -21.00000 0.15902 0.31919 = 0.14351 0.02271 -0.04903 0.06273 CL2A 3 0.880999 1.282305 0.171670 -21.00000 0.06532 0.12064 = 0.09671 0.01904 0.02417 0.01935 CL1A 3 0.951391 1.170973 0.138349 -21.00000 0.11966 0.09677 = 0.27400 0.00172 0.06875 -0.00174 O1B 5 1.058536 0.463121 -0.198230 -31.00000 0.06404 0.07970 = 0.09772 -0.00930 0.02717 0.02668 C3B 1 1.124809 0.504825 -0.207449 -31.00000 0.08468 0.11579 = 0.11945 -0.01618 0.04785 0.02033 AFIX 13 H3B 2 1.148911 0.523249 -0.166596 -31.00000 -1.20000 AFIX 0 C4B 1 1.138605 0.566329 -0.248191 -31.00000 0.15054 0.13554 = 0.19645 -0.02702 0.06637 0.05637 AFIX 137 H4BA 2 1.125612 0.607762 -0.232173 -31.00000 -1.50000 H4BB 2 1.109970 0.555963 -0.288498 -31.00000 -1.50000 H4BC 2 1.188852 0.573686 -0.249357 -31.00000 -1.50000 AFIX 0 C2B 1 1.163594 0.440672 -0.215503 -31.00000 0.12141 0.14373 = 0.15608 -0.00878 0.04753 0.03067 AFIX 23 H2BA 2 1.168198 0.412388 -0.179805 -31.00000 -1.20000 H2BB 2 1.211339 0.455403 -0.222694 -31.00000 -1.20000 AFIX 0 C1C 1 1.113856 0.399136 -0.271925 -31.00000 0.16273 0.13354 = 0.18746 -0.02909 0.03379 0.03655 AFIX 137 H1CA 2 1.072179 0.374576 -0.260509 -31.00000 -1.50000 H1CB 2 1.140080 0.366253 -0.286756 -31.00000 -1.50000 H1CC 2 1.098739 0.431050 -0.303191 -31.00000 -1.50000 AFIX 0 C91 1 1.112745 0.379955 -0.076487 -41.00000 0.12820 0.09192 = 0.15666 0.00195 -0.02693 0.01844 AFIX 137 H91A 2 1.141843 0.351868 -0.048843 -41.00000 -1.50000 H91B 2 1.141837 0.422274 -0.083191 -41.00000 -1.50000 H91C 2 1.093693 0.354485 -0.114362 -41.00000 -1.50000 AFIX 0 C92 1 0.956501 0.332385 -0.156614 -41.00000 0.14020 0.16317 = 0.19093 0.02734 0.02541 0.01844 AFIX 137 H92A 2 0.911023 0.347456 -0.174966 -41.00000 -1.50000 H92B 2 0.951392 0.282255 -0.157434 -41.00000 -1.50000 H92C 2 0.992136 0.350005 -0.178725 -41.00000 -1.50000 AFIX 0 C93 1 1.050479 0.397832 -0.049543 -41.00000 0.08896 0.08133 = 0.08347 0.00793 0.03276 0.01046 AFIX 23 H93A 2 1.049565 0.447939 -0.048973 -41.00000 -1.20000 H93B 2 1.055921 0.381947 -0.008305 -41.00000 -1.20000 AFIX 0 HKLF 4 REM tx5285_a.res in P-1 REM wR2 = 0.2924, GooF = S = 1.027, Restrained GooF = 1.047 for all data REM R1 = 0.0965 for 23843 Fo > 4sig(Fo) and 0.1169 for all 32021 data REM 2022 parameters refined using 497 restraints END WGHT 0.1764 7.9680 REM Highest difference peak 1.291, deepest hole -1.381, 1-sigma level 0.087 Q1 1 -0.4434 0.9800 0.8789 11.00000 0.05 1.29 Q2 1 0.3361 0.7001 0.5276 11.00000 0.05 1.21 Q3 1 0.9008 0.3209 -0.0915 11.00000 0.05 1.01 Q4 1 0.6652 0.7522 0.1329 11.00000 0.05 0.98 Q5 1 -0.5158 0.9192 0.8438 11.00000 0.05 0.90 Q6 1 0.6811 0.7035 0.2683 11.00000 0.05 0.87 Q7 1 -0.0204 1.0328 0.9185 11.00000 0.05 0.85 Q8 1 0.4701 0.2377 0.2569 11.00000 0.05 0.80 Q9 1 0.6040 0.8584 0.3329 11.00000 0.05 0.78 Q10 1 0.9802 1.1884 0.2094 11.00000 0.05 0.78 Q11 1 0.2655 0.7390 0.5390 11.00000 0.05 0.74 Q12 1 0.6682 0.7305 0.3363 11.00000 0.05 0.74 Q13 1 0.6613 0.9076 0.1110 11.00000 0.05 0.71 Q14 1 1.0393 0.3232 -0.1023 11.00000 0.05 0.70 Q15 1 -0.0976 1.0322 0.9180 11.00000 0.05 0.67 Q16 1 -0.2420 0.6582 0.6831 11.00000 0.05 0.64 Q17 1 1.1814 0.4206 -0.1637 11.00000 0.05 0.56 Q18 1 0.6331 0.9387 0.3633 11.00000 0.05 0.55 Q19 1 -0.5587 0.8330 0.8695 11.00000 0.05 0.55 Q20 1 0.5399 0.2343 0.3266 11.00000 0.05 0.49 Q21 1 0.9542 1.2846 0.2540 11.00000 0.05 0.48 Q22 1 0.1720 0.4790 0.3418 11.00000 0.05 0.48 Q23 1 -0.4559 0.9967 0.9371 11.00000 0.05 0.47 Q24 1 -0.1375 1.0270 0.9649 11.00000 0.05 0.47 Q25 1 0.5185 1.0155 0.3471 11.00000 0.05 0.46 Q26 1 0.7065 1.0400 0.1257 11.00000 0.05 0.45 Q27 1 -0.1927 0.7788 0.6358 11.00000 0.05 0.44 Q28 1 1.0981 0.5195 -0.2612 11.00000 0.05 0.44 Q29 1 -0.1804 0.9896 0.9139 11.00000 0.05 0.43 Q30 1 -0.0416 1.0129 0.8191 11.00000 0.05 0.43 Q31 1 0.2675 1.1217 0.6978 11.00000 0.05 0.43 Q32 1 0.5402 0.2340 0.2696 11.00000 0.05 0.42 Q33 1 -0.2010 1.0124 0.9645 11.00000 0.05 0.42 Q34 1 0.6802 0.6539 0.1998 11.00000 0.05 0.42 Q35 1 -0.0578 1.0759 0.9391 11.00000 0.05 0.42 Q36 1 0.2318 1.0895 0.6558 11.00000 0.05 0.41 Q37 1 0.1250 0.9895 0.6043 11.00000 0.05 0.41 Q38 1 0.4851 0.9511 0.2978 11.00000 0.05 0.41 Q39 1 0.6266 0.7911 0.0661 11.00000 0.05 0.40 Q40 1 -0.0977 1.0874 0.9607 11.00000 0.05 0.40 Q41 1 0.9206 1.2126 0.1267 11.00000 0.05 0.39 Q42 1 0.6857 0.3156 0.1397 11.00000 0.05 0.39 Q43 1 0.6588 0.8349 0.0638 11.00000 0.05 0.39 Q44 1 0.1726 0.4764 0.4181 11.00000 0.05 0.38 Q45 1 1.0563 0.4406 -0.3200 11.00000 0.05 0.38 Q46 1 1.0847 0.5302 -0.2094 11.00000 0.05 0.38 ; _shelx_res_checksum 15917 _shelx_hkl_file ; 0 0 -2 381.01 15.86 0 0 -3 58.44 2.50 0 0 -4 0.57 0.44 0 0 -5 1312.48 54.62 0 0 -6 26.37 1.34 0 0 -7 171.83 7.33 0 0 -8 39.05 1.91 0 0 -9 13.30 1.01 0 0 9 13.82 1.23 0 0 -10 3.37 0.86 0 0 10 2.82 0.96 0 0 -11 125.62 5.23 0 0 11 125.78 5.28 0 0 -12 33.19 1.81 0 0 12 29.88 1.84 0 0 -12 27.24 1.93 0 0 12 32.62 1.86 0 0 -13 8.60 1.09 0 0 13 6.96 1.12 0 0 -13 6.58 0.59 0 0 -13 4.59 1.22 0 0 13 6.95 1.02 0 0 14 116.41 5.43 0 0 14 116.44 5.07 0 0 -14 124.88 5.47 0 0 -14 124.60 5.07 0 0 14 112.97 5.05 0 0 -14 112.88 5.49 0 0 14 132.65 5.46 0 0 15 5.66 1.26 0 0 15 6.63 0.64 0 0 -15 6.75 0.65 0 0 -15 7.81 1.33 0 0 15 5.21 0.67 0 0 15 7.27 1.02 0 0 -16 1.12 0.59 0 0 16 0.32 0.62 0 0 16 1.17 0.55 0 0 16 1.92 1.25 0 0 -17 29.03 1.41 0 0 -17 32.84 1.46 0 0 17 28.46 1.41 0 0 17 26.97 2.09 0 0 -18 84.03 3.53 0 0 -18 79.75 3.49 0 0 18 79.24 3.50 0 0 -19 37.13 1.81 0 0 19 34.58 1.79 0 0 -20 3.90 0.76 0 0 -20 4.41 0.77 0 0 -20 3.78 0.77 0 0 20 2.06 0.69 0 0 20 2.98 1.47 0 0 -21 12.08 0.94 0 0 21 11.30 0.90 0 0 22 0.81 0.63 0 0 -22 1.02 0.68 0 0 -23 3.72 0.73 0 0 23 2.63 0.63 0 0 -24 1.29 0.66 0 0 24 1.18 0.57 0 0 -25 1.77 0.61 0 0 25 1.55 0.51 0 0 26 6.45 0.54 0 0 -26 5.85 0.62 0 0 27 0.36 0.32 0 0 -27 -0.43 0.42 0 -1 27 0.75 0.33 0 1 -27 0.78 0.42 0 -1 26 0.70 0.43 0 1 -26 0.82 0.52 0 -1 25 2.40 0.53 0 1 -25 2.43 0.61 0 -1 24 0.31 0.56 0 1 -24 0.64 0.64 0 -1 23 5.51 0.70 0 1 -23 4.83 0.74 0 -1 22 8.05 0.80 0 1 -22 7.51 0.82 0 -1 21 13.82 0.97 0 1 -21 13.74 1.00 0 1 -21 14.02 1.03 0 -1 20 1.91 0.68 0 -1 20 0.87 1.44 0 1 -20 1.41 0.74 0 1 -20 1.32 0.72 0 -1 19 71.42 3.03 0 1 -19 65.08 3.00 0 1 -19 69.42 3.04 0 -1 18 11.18 0.87 0 1 -18 12.38 0.90 0 -1 17 1.06 1.28 0 -1 17 0.43 0.58 0 1 -17 1.10 0.63 0 -1 17 -0.87 0.73 0 -1 16 0.08 0.54 0 -1 16 0.87 1.23 0 1 -16 0.81 0.59 0 -1 16 0.52 0.63 0 -1 15 12.66 1.10 0 -1 15 14.23 1.48 0 1 -15 11.43 1.38 0 -1 15 12.61 0.84 0 -1 15 13.98 0.88 0 1 -15 12.26 0.83 0 1 -15 10.31 1.46 0 -1 14 22.19 1.37 0 1 -14 22.43 1.58 0 -1 14 21.81 1.06 0 -1 14 20.31 1.60 0 1 -14 21.56 1.75 0 1 -14 20.65 1.06 0 -1 13 28.97 1.66 0 1 -13 31.71 1.79 0 -1 13 28.27 1.79 0 1 -13 27.19 1.35 0 -1 12 8.86 1.11 0 1 -12 10.48 1.07 0 -1 12 9.27 0.98 0 -1 11 155.50 7.28 0 1 -11 175.03 7.32 0 -1 11 172.24 7.30 0 1 -10 181.34 7.68 0 -1 10 173.27 7.68 0 1 -9 23.53 1.36 0 -1 9 23.80 1.45 0 1 -8 184.07 7.76 0 -1 8 178.98 7.80 0 1 -7 212.82 8.97 0 -1 7 210.14 9.01 0 1 -6 179.29 7.56 0 -1 6 177.02 7.60 0 -1 5 146.52 5.37 0 1 -5 143.58 5.32 0 -1 4 4.49 0.59 0 1 -4 4.61 0.48 0 -1 3 44.48 1.97 0 -1 3 57.76 2.06 0 -1 3 44.47 1.97 0 -1 3 41.80 1.98 0 1 -3 58.02 2.03 0 -1 2 32.53 1.47 0 -1 2 37.70 1.50 0 -1 2 30.91 1.46 0 -1 2 32.39 1.47 0 1 -2 35.87 1.48 0 -1 2 38.71 1.46 0 -1 1 526.21 22.50 0 1 -1 551.69 22.49 0 -1 0 16.57 0.78 0 -1 0 19.25 0.78 0 -1 -1 157.00 6.22 0 -1 -1 144.94 6.22 0 -1 -1 141.60 6.24 0 -1 -1 150.92 6.22 0 -1 -2 209.68 8.84 0 -1 -2 207.49 8.79 0 -1 -2 219.75 8.79 0 -1 -2 215.74 8.80 0 -1 -2 202.03 8.79 0 -1 -3 0.53 0.17 0 -1 -3 0.61 0.24 0 -1 -3 0.21 0.27 0 -1 -3 0.22 0.54 0 -1 -4 8.59 0.50 0 -1 -4 9.50 0.83 0 -1 -7 17.59 1.26 0 -1 -8 177.38 7.66 0 -1 -9 113.52 5.09 0 1 10 17.69 1.34 0 -1 -10 21.56 1.53 0 1 11 181.59 7.98 0 -1 -11 169.83 8.03 0 1 12 20.74 1.53 0 -1 -12 21.92 1.67 0 1 12 25.22 1.67 0 1 13 13.57 1.31 0 -1 -13 12.17 1.33 0 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9.50 0.95 0 -9 13 9.85 0.62 0 -9 13 12.18 0.75 0 -9 12 36.96 1.77 0 -9 12 31.31 1.99 0 9 -12 30.59 1.86 0 -9 12 35.16 1.77 0 -9 12 33.55 1.53 0 -9 12 33.86 1.60 0 -9 11 3.69 0.72 0 -9 11 3.23 0.96 0 9 -11 2.82 0.77 0 -9 11 2.87 0.73 0 -9 11 3.68 0.72 0 -9 11 3.67 0.43 0 -9 11 3.57 0.51 0 -9 10 101.07 3.78 0 9 -10 80.30 3.82 0 -9 10 72.11 3.88 0 -9 10 73.15 3.68 0 -9 10 98.38 3.79 0 -9 10 78.90 3.99 0 -9 10 85.30 3.64 0 -9 9 49.32 2.28 0 -9 9 45.46 2.57 0 -9 9 48.67 2.46 0 9 -9 48.34 2.36 0 -9 9 53.09 2.34 0 9 -8 7.90 0.70 0 -9 8 7.74 0.88 0 -9 8 5.27 0.70 0 -9 8 6.50 1.13 0 -9 7 4.70 1.07 0 -9 7 3.23 0.72 0 9 -7 4.80 0.56 0 -9 6 147.13 6.25 0 9 -6 134.11 5.94 0 -9 6 143.70 6.01 0 -9 5 32.14 1.87 0 9 -5 27.96 1.37 0 -9 5 30.17 1.49 0 -9 4 60.80 2.92 0 -9 4 54.23 2.54 0 -9 4 60.06 2.79 0 -9 3 92.08 3.87 0 -9 3 100.84 3.79 0 -9 2 120.88 5.48 0 -9 1 28.07 1.85 0 -9 0 43.55 2.30 0 -9 -1 112.89 5.07 0 -9 -2 56.17 2.83 0 -9 -2 52.52 2.68 0 -9 -3 218.65 9.50 0 -9 -3 218.01 9.42 0 -9 -4 4.84 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9.31 0.78 6 -10 -20 9.49 0.99 6 -10 -20 10.57 1.02 6 -10 -20 14.03 1.03 6 -10 -20 12.16 0.93 6 -10 -20 11.90 0.89 6 -10 -19 2.18 0.72 6 -10 -19 1.90 0.82 6 -10 -19 1.67 0.79 6 -10 -19 1.97 0.82 6 -10 -19 2.38 0.68 6 -10 -18 0.87 0.70 6 -10 -18 -0.37 0.83 6 -10 -18 -0.15 0.81 6 -10 -18 0.52 0.81 -6 10 18 1.27 1.75 6 -10 -18 0.59 0.73 6 -10 -18 0.30 0.63 -6 10 17 37.69 3.00 6 -10 -17 32.61 1.74 6 -10 -17 36.12 1.79 6 -10 -17 30.72 1.64 6 -10 -17 35.73 1.76 6 -10 -17 34.98 1.68 6 -10 -17 35.17 1.82 6 -10 -17 38.53 1.84 6 -10 -17 36.72 1.82 -6 10 16 1.38 1.79 6 -10 -16 0.71 0.56 6 -10 -16 1.23 0.74 6 -10 -16 1.51 0.72 6 -10 -16 1.35 0.71 6 -10 -16 2.16 0.63 6 -10 -16 1.68 0.81 6 -10 -16 1.56 0.83 6 -10 -16 2.85 0.81 6 -10 -15 2.53 0.57 6 -10 -15 3.59 0.76 6 -10 -15 3.44 0.76 6 -10 -15 3.73 0.73 6 -10 -15 4.57 0.69 6 -10 -15 3.79 0.84 6 -10 -15 4.67 0.84 6 -10 -14 15.37 1.02 6 -10 -14 14.18 1.00 6 -10 -14 12.54 1.00 6 -10 -14 12.22 0.91 6 -10 -14 13.78 1.03 6 -10 -14 13.72 1.06 6 -10 -13 80.23 3.35 6 -10 -13 73.63 3.40 6 -10 -13 74.17 3.36 6 -10 -13 76.45 3.38 6 -10 -13 75.40 3.31 6 -10 -13 70.28 3.35 6 -10 -12 0.91 0.64 6 -10 -12 1.38 0.75 6 -10 -12 0.72 0.63 6 -10 -12 0.63 0.66 6 -10 -12 0.77 0.57 6 -10 -12 -0.20 0.67 6 -10 -12 0.57 0.72 6 -10 -11 218.13 8.86 6 -10 -11 227.58 8.95 6 -10 -11 235.75 8.85 6 -10 -11 191.50 9.06 6 -10 -11 222.73 8.88 6 -10 -11 201.99 8.87 6 -10 -11 205.01 8.85 6 -10 -11 197.62 8.81 6 -10 -11 194.90 8.83 6 -10 -11 214.37 8.85 6 -10 -11 191.86 8.83 6 -10 -10 8.78 0.77 6 -10 -10 8.56 1.02 6 -10 -10 8.55 0.76 6 -10 -10 10.13 0.80 6 -10 -10 8.35 0.84 6 -10 -10 10.03 0.91 6 -10 -10 7.72 0.79 6 -10 -10 7.26 0.75 6 -10 -10 8.92 0.82 6 -10 -10 8.80 0.75 6 -10 -9 7.85 0.70 6 -10 -9 8.22 0.89 6 -10 -9 7.38 1.05 6 -10 -9 7.16 0.74 6 -10 -9 6.54 0.76 6 -10 -9 8.32 0.78 6 -10 -9 8.16 0.85 6 -10 -9 9.57 0.88 6 -10 -9 8.33 0.71 6 -10 -9 7.23 0.74 6 -10 -9 8.54 0.74 6 -10 -9 7.29 0.68 6 -10 -8 38.89 1.80 6 -10 -8 35.48 1.68 6 -10 -8 36.54 1.73 6 -10 -8 39.22 1.81 6 -10 -8 37.95 1.67 6 -10 -8 36.30 2.06 6 -10 -8 41.67 1.83 6 -10 -8 32.66 1.69 6 -10 -8 34.06 1.63 6 -10 -8 37.86 1.81 6 -10 -8 35.11 1.68 6 -10 -8 30.41 1.63 6 -10 -8 29.85 1.69 6 -10 -8 32.48 1.67 6 -10 -8 32.69 1.64 6 -10 -7 4.57 0.58 6 -10 -7 3.23 0.65 6 -10 -7 3.60 0.73 6 -10 -7 3.99 0.70 6 -10 -7 4.29 0.59 6 -10 -7 3.45 0.80 6 -10 -7 4.05 1.04 6 -10 -7 5.44 0.67 6 -10 -7 3.48 0.76 6 -10 -7 4.02 0.56 6 -10 -7 4.86 0.82 6 -10 -7 4.65 0.62 6 -10 -7 5.31 0.56 6 -10 -7 4.40 0.56 6 -10 -7 4.42 0.69 6 -10 -6 128.12 5.03 6 -10 -6 114.65 4.98 6 -10 -6 129.64 5.04 6 -10 -6 121.13 4.96 6 -10 -6 110.71 4.91 6 -10 -6 127.17 5.06 6 -10 -6 116.74 5.33 6 -10 -6 110.14 4.93 6 -10 -6 127.35 5.04 6 -10 -6 107.02 4.92 6 -10 -6 92.31 4.97 6 -10 -6 115.96 4.94 6 -10 -5 143.49 6.19 6 -10 -5 155.72 5.89 6 -10 -5 144.70 5.86 6 -10 -5 143.03 5.85 6 -10 -5 151.01 5.80 6 -10 -5 131.89 5.80 6 -10 -5 127.13 5.76 6 -10 -5 145.26 5.86 6 -10 -4 363.42 14.89 6 -10 -4 326.71 15.14 6 -10 -4 347.85 14.82 6 -10 -4 351.60 14.88 6 -10 -4 364.38 14.87 6 -10 -4 347.31 15.35 6 -10 -3 22.36 1.32 6 -10 -3 19.78 1.61 6 -10 -3 19.60 1.12 6 -10 -3 21.56 1.24 6 -10 -3 21.19 1.25 6 -10 -3 18.68 1.18 6 -10 -2 0.25 0.78 6 -10 -2 0.28 1.02 6 -10 -2 0.09 0.49 6 -10 -2 0.55 0.52 6 -10 -2 0.51 0.70 6 -10 -2 0.28 0.62 6 -10 -1 2.90 0.53 6 -10 -1 3.50 1.11 6 -10 -1 2.43 0.74 6 -10 -1 1.99 0.56 6 -10 -1 2.35 1.50 6 -10 -1 3.52 0.75 6 -10 -1 3.15 0.66 6 -10 0 7.87 0.63 6 -10 0 6.26 1.59 6 -10 0 6.86 0.82 6 -10 0 8.71 0.73 6 -10 1 13.93 1.08 6 -10 1 12.89 0.81 6 -10 1 11.69 1.36 6 -10 1 13.08 1.73 6 -10 1 12.75 0.98 6 -10 1 13.68 0.89 6 -10 1 12.73 0.87 6 -10 2 89.89 3.99 6 -10 2 85.20 4.29 6 -10 2 89.92 3.84 6 -10 2 89.45 3.87 -6 10 -2 81.46 4.19 6 -10 2 84.62 4.45 6 -10 2 87.87 3.93 6 -10 2 97.72 3.91 6 -10 2 85.56 3.89 6 -10 3 2.71 0.59 6 -10 3 3.07 0.57 6 -10 3 2.14 0.82 6 -10 3 3.87 0.60 6 -10 3 2.54 1.08 -6 10 -3 2.82 1.04 6 -10 3 2.50 0.70 6 -10 3 3.10 0.64 6 -10 3 2.61 0.55 6 -10 4 90.80 4.35 6 -10 4 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106.68 4.56 10 -9 -4 103.49 4.50 10 -9 -4 99.91 4.50 -10 9 3 24.73 1.68 10 -9 -3 27.31 1.60 10 -9 -3 27.10 1.57 10 -9 -3 28.21 2.10 10 -9 -3 26.19 1.36 10 -9 -3 25.46 1.41 10 -9 -3 29.26 1.28 10 -9 -3 28.10 1.33 10 -9 -3 27.59 1.49 10 -9 -3 27.96 1.38 10 -9 -2 126.09 6.14 10 -9 -2 119.84 5.92 10 -9 -2 159.92 6.13 10 -9 -2 141.63 6.58 10 -9 -2 148.77 5.91 10 -9 -2 144.76 5.97 10 -9 -2 140.64 5.96 10 -9 -2 141.28 6.47 10 -9 -2 143.36 6.02 10 -9 -2 143.74 5.89 10 -9 -2 129.03 5.95 10 -9 -1 59.19 2.92 10 -9 -1 59.78 2.69 10 -9 -1 61.91 2.91 10 -9 -1 60.93 2.65 10 -9 -1 62.27 2.74 10 -9 -1 59.56 2.66 10 -9 -1 58.91 3.25 10 -9 -1 63.75 2.74 10 -9 -1 59.42 2.72 10 -9 0 5.15 0.55 10 -9 0 4.27 0.75 10 -9 0 4.79 0.73 10 -9 0 6.47 0.98 10 -9 0 4.28 1.32 10 -9 0 4.23 0.48 10 -9 0 4.95 0.70 10 -9 0 4.66 0.53 10 -9 0 5.15 0.68 10 -9 0 7.12 1.23 10 -9 0 4.71 0.59 10 -9 1 40.55 1.89 10 -9 1 38.46 1.98 10 -9 1 40.72 2.17 10 -9 1 37.42 2.56 10 -9 1 39.92 1.86 10 -9 1 40.78 1.95 10 -9 1 42.36 1.87 10 -9 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3.58 10 -7 2 67.65 3.00 -10 7 -2 75.92 3.65 10 -7 2 67.37 3.43 10 -7 3 70.98 3.64 10 -7 3 64.66 2.99 10 -7 3 73.70 3.06 10 -7 3 73.35 3.52 10 -7 3 67.10 3.00 -10 7 -3 70.98 3.61 10 -7 4 0.27 0.65 10 -7 4 0.97 0.42 -10 7 -4 0.59 1.13 10 -7 4 0.48 0.96 10 -7 4 0.26 1.15 10 -7 5 9.57 1.41 10 -7 5 13.78 0.77 10 -7 5 10.50 0.93 10 -7 5 10.36 1.25 10 -7 5 13.05 0.88 10 -7 6 83.53 3.80 10 -7 6 84.68 4.30 -10 7 -6 92.88 4.30 10 -7 6 84.69 3.74 10 -7 6 95.03 3.85 10 -7 6 85.00 4.19 10 -7 6 87.92 3.81 10 -7 6 85.04 3.76 10 -7 7 1.52 0.57 -10 7 -7 1.95 0.51 -10 7 -7 2.90 1.19 10 -7 7 0.50 0.65 10 -7 7 1.74 0.99 10 -7 7 1.52 0.91 10 -7 7 1.03 0.57 10 -7 8 1.23 0.68 10 -7 8 2.24 0.94 -10 7 -8 2.48 1.14 10 -7 8 2.34 0.61 -10 7 -8 3.17 0.56 10 -7 9 58.95 2.57 -10 7 -9 57.20 3.04 10 -7 9 58.35 2.54 -10 7 -9 49.56 2.47 10 -7 10 3.95 0.76 -10 7 -10 4.92 1.16 10 -7 10 6.71 0.70 -10 7 -10 5.66 0.67 10 -7 11 8.53 0.87 -10 7 -11 10.17 1.32 10 -7 11 10.18 0.80 -10 7 -11 8.83 0.79 10 -7 12 4.34 0.50 -10 7 -12 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14.92 1.34 10 -6 -8 10.54 1.44 10 -6 -8 10.97 1.52 10 -6 -8 12.11 0.79 10 -6 -8 9.35 0.72 10 -6 -8 10.60 1.29 10 -6 -8 10.73 0.86 -10 6 8 12.04 1.42 10 -6 -7 7.49 1.12 10 -6 -7 6.95 1.34 10 -6 -7 9.76 1.28 10 -6 -7 7.40 0.66 10 -6 -7 6.72 0.61 10 -6 -7 8.03 0.76 10 -6 -7 7.01 1.20 -10 6 7 8.23 1.28 -10 6 6 75.29 3.74 10 -6 -6 71.32 3.24 10 -6 -6 74.43 3.77 10 -6 -6 75.97 3.36 10 -6 -6 81.86 3.75 10 -6 -6 86.42 3.74 10 -6 -6 76.12 3.92 -10 6 5 1.61 0.98 10 -6 -5 1.28 1.06 10 -6 -5 0.74 0.94 10 -6 -5 0.10 1.24 10 -6 -5 1.12 1.01 -10 6 4 3.04 0.93 10 -6 -4 1.95 0.97 10 -6 -4 2.89 1.34 -10 6 3 6.88 0.97 10 -6 -3 7.63 1.13 10 -6 -3 7.24 1.43 -10 6 2 106.63 4.93 10 -6 -2 103.88 5.32 -10 6 1 3.77 0.71 10 -6 -1 5.85 1.08 10 -6 0 9.86 1.21 10 -6 0 7.35 1.42 10 -6 1 84.23 4.29 10 -6 1 78.28 4.11 10 -6 1 90.55 4.13 10 -6 2 13.37 1.57 10 -6 2 14.48 0.83 10 -6 2 17.34 1.47 -10 6 -2 17.81 1.65 10 -6 3 8.13 1.36 10 -6 3 5.88 0.54 10 -6 3 7.62 0.72 -10 6 -3 7.43 1.34 10 -6 3 6.90 1.14 10 -6 4 0.39 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0.46 0.33 23 -6 -8 -0.01 0.32 -23 6 8 -0.27 0.38 -23 6 8 0.36 0.45 23 -6 -7 3.34 0.39 23 -6 -7 3.49 0.39 23 -6 -6 9.89 0.58 23 -6 -6 9.38 0.58 23 -6 -5 2.30 0.39 23 -6 -5 1.96 0.37 23 -6 -5 1.72 0.34 23 -6 -5 2.40 0.32 23 -6 -4 3.13 0.33 23 -6 -4 2.47 0.40 23 -6 -4 2.42 0.35 23 -6 -3 0.11 0.34 23 -6 -3 0.29 0.28 -23 6 3 0.20 0.41 23 -6 -3 0.06 0.33 23 -6 -3 0.33 0.31 23 -6 -2 -0.02 0.33 23 -6 -2 0.18 0.26 -23 6 2 0.02 0.38 23 -6 -2 0.08 0.33 23 -6 -2 0.04 0.28 23 -6 -2 0.17 0.32 23 -6 -1 1.89 0.25 23 -6 -1 1.60 0.32 23 -6 -1 1.72 0.27 23 -6 -1 1.95 0.36 23 -6 0 -0.12 0.27 -23 5 11 -0.12 0.36 -23 5 10 1.57 0.41 23 -5 -10 1.67 0.39 23 -5 -10 2.43 0.33 23 -5 -9 1.73 0.31 -23 5 9 0.50 0.38 -23 5 9 0.83 0.45 23 -5 -9 0.94 0.41 23 -5 -9 1.23 0.34 23 -5 -8 0.43 0.31 23 -5 -8 0.26 0.42 23 -5 -8 0.52 0.33 23 -5 -8 0.41 0.33 -23 5 8 0.24 0.46 23 -5 -7 1.38 0.44 -23 5 7 2.88 0.51 23 -5 -7 2.79 0.36 23 -5 -7 2.81 0.40 23 -5 -6 0.02 0.41 23 -5 -6 0.77 0.33 -23 5 6 0.99 0.50 23 -5 -6 1.08 0.37 23 -5 -6 0.99 0.36 23 -5 -5 0.50 0.37 23 -5 -5 0.71 0.36 23 -5 -5 0.43 0.34 23 -5 -5 0.20 0.30 23 -5 -4 2.73 0.32 23 -5 -4 1.89 0.37 23 -5 -4 1.89 0.36 23 -5 -3 0.41 0.38 23 -5 -3 0.50 0.28 -23 5 3 1.15 0.47 23 -5 -3 0.70 0.36 23 -5 -3 1.01 0.36 23 -5 -3 1.10 0.33 23 -5 -2 0.39 0.34 23 -5 -2 -0.02 0.26 -23 5 2 -0.06 0.41 23 -5 -2 0.37 0.35 23 -5 -2 0.13 0.28 23 -5 -2 0.51 0.33 23 -5 -1 0.44 0.23 23 -5 -1 0.12 0.31 23 -5 -1 0.21 0.26 23 -5 -1 0.21 0.35 23 -5 0 0.68 0.28 -23 4 11 0.02 0.37 23 -4 -10 2.17 0.31 -23 4 10 1.03 0.44 23 -4 -10 0.50 0.39 23 -4 -10 1.74 0.33 23 -4 -9 0.35 0.30 -23 4 9 0.36 0.45 23 -4 -9 0.27 0.41 23 -4 -9 0.59 0.34 23 -4 -8 1.26 0.32 -23 4 8 1.36 0.49 23 -4 -8 1.41 0.37 23 -4 -8 1.22 0.35 23 -4 -8 0.91 0.45 -23 4 7 2.21 0.52 23 -4 -7 1.60 0.46 23 -4 -7 2.13 0.38 23 -4 -6 0.08 0.42 23 -4 -6 0.51 0.32 -23 4 6 0.41 0.50 23 -4 -6 0.70 0.33 23 -4 -6 0.28 0.36 23 -4 -5 1.87 0.37 23 -4 -5 2.15 0.37 23 -4 -5 3.15 0.35 23 -4 -4 -0.06 0.41 23 -4 -4 -0.12 0.30 23 -4 -4 0.09 0.35 23 -4 -4 0.15 0.33 23 -4 -3 0.24 0.38 23 -4 -3 1.63 0.30 -23 4 3 0.71 0.47 23 -4 -3 0.82 0.36 23 -4 -3 1.14 0.36 23 -4 -3 1.03 0.34 23 -4 -2 0.30 0.36 23 -4 -2 0.50 0.27 -23 4 2 0.33 0.44 23 -4 -2 0.43 0.35 23 -4 -2 0.59 0.34 23 -4 -2 0.67 0.31 23 -4 -1 -0.28 0.33 23 -4 -1 0.17 0.24 23 -4 -1 0.31 0.30 23 -4 -1 0.29 0.28 23 -4 0 0.45 0.29 23 -4 0 0.17 0.22 23 -3 -11 1.29 0.37 -23 3 10 0.17 0.44 23 -3 -10 0.56 0.28 23 -3 -10 -0.05 0.30 23 -3 -10 -0.28 0.40 -23 3 9 0.41 0.47 23 -3 -9 0.25 0.31 23 -3 -9 0.33 0.34 23 -3 -9 0.10 0.33 23 -3 -9 -0.05 0.41 -23 3 8 0.96 0.51 23 -3 -8 1.01 0.34 23 -3 -8 0.68 0.37 23 -3 -8 0.52 0.35 23 -3 -8 -0.27 0.44 -23 3 7 0.17 0.49 23 -3 -7 -0.16 0.37 23 -3 -6 1.31 0.35 -23 3 6 0.71 0.51 23 -3 -6 1.11 0.39 23 -3 -5 1.05 0.32 23 -3 -5 0.24 0.35 23 -3 -4 1.93 0.33 23 -3 -4 1.38 0.37 23 -3 -4 1.18 0.36 -23 3 3 1.75 0.50 23 -3 -3 1.95 0.31 23 -3 -3 1.54 0.37 23 -3 -3 1.27 0.35 23 -3 -3 0.37 0.40 -23 3 2 2.94 0.47 23 -3 -2 3.12 0.31 23 -3 -2 2.45 0.39 23 -3 -2 2.05 0.34 23 -3 -1 0.53 0.25 23 -3 -1 0.17 0.32 23 -3 -1 0.36 0.27 23 -3 0 0.67 0.28 23 -3 0 0.77 0.24 23 -2 -11 0.78 0.37 -23 2 10 0.80 0.45 23 -2 -10 0.25 0.29 23 -2 -10 0.01 0.30 23 -2 -10 -0.44 0.40 23 -2 -9 0.72 0.30 -23 2 9 0.49 0.47 23 -2 -9 0.96 0.35 -23 2 8 4.87 0.61 23 -2 -8 5.70 0.48 -23 2 7 1.65 0.52 23 -2 -6 0.10 0.32 -23 2 6 1.18 0.52 23 -2 -5 0.39 0.32 23 -2 -4 4.33 0.40 23 -2 -3 3.80 0.36 -23 2 3 3.39 0.52 23 -2 -3 3.19 0.40 23 -2 -3 3.36 0.38 -23 2 2 0.03 0.45 23 -2 -2 0.13 0.28 23 -2 -2 0.47 0.35 23 -2 -2 -0.06 0.30 23 -2 -2 -0.16 0.37 23 -2 -1 0.55 0.30 23 -2 -1 0.33 0.27 23 -2 -1 0.67 0.24 23 -2 0 1.18 0.30 -23 1 10 0.93 0.44 23 -1 -10 0.48 0.31 23 -1 -10 0.91 0.29 -23 1 9 1.72 0.50 23 -1 -9 2.41 0.34 -23 1 8 0.02 0.49 23 -1 -8 0.00 0.33 -23 1 7 -0.14 0.49 -23 1 6 8.62 0.70 23 -1 -6 10.05 0.57 23 -1 -5 4.75 0.41 23 -1 -4 1.25 0.32 -23 1 3 0.24 0.48 23 -1 -3 0.31 0.30 -23 1 2 0.15 0.45 23 -1 -2 0.33 0.32 23 -1 -2 0.28 0.27 23 -1 -1 0.23 0.28 23 -1 -1 0.09 0.26 23 -1 -1 0.54 0.24 23 -1 0 3.31 0.32 23 0 -10 -0.02 0.28 -23 0 10 0.05 0.44 23 0 -9 -0.01 0.29 -23 0 9 0.45 0.44 23 0 -8 0.10 0.30 -23 0 8 0.39 0.50 -23 0 7 2.25 0.52 23 0 -6 0.69 0.31 -23 0 6 0.84 0.51 23 0 -5 -0.30 0.32 23 0 -4 0.13 0.29 23 0 -3 3.30 0.33 -23 0 3 3.31 0.49 23 0 -2 5.68 0.39 -23 0 2 5.36 0.53 -23 0 1 0.55 0.28 23 0 -1 0.23 0.27 23 0 -1 0.31 0.25 23 0 -1 0.07 0.22 23 1 -10 0.47 0.26 -23 -1 10 -0.04 0.32 23 1 -9 0.34 0.29 -23 -1 9 0.13 0.35 -23 -1 9 0.34 0.42 23 1 -8 0.79 0.29 -23 -1 8 0.75 0.48 -23 -1 7 0.51 0.47 23 1 -6 0.16 0.30 -23 -1 6 0.61 0.50 23 1 -5 2.99 0.35 23 1 -4 1.27 0.29 -23 -1 4 1.68 0.36 23 1 -3 2.87 0.32 -23 -1 3 3.34 0.38 -23 -1 3 3.29 0.48 -23 -1 2 3.95 0.35 23 1 -2 3.27 0.30 -23 -2 10 1.00 0.30 -23 -2 10 0.61 0.29 23 2 -10 0.75 0.24 -23 -2 9 -0.09 0.30 -23 -2 9 0.18 0.29 23 2 -9 0.24 0.27 23 2 -8 0.21 0.26 -23 -2 8 0.39 0.43 -23 -2 7 3.17 0.51 23 2 -6 1.84 0.30 -23 -2 6 1.68 0.35 -23 -2 6 1.50 0.46 23 2 -5 1.37 0.30 -23 -2 5 1.58 0.36 23 2 -4 1.75 0.28 -23 -2 4 1.48 0.33 23 2 -3 0.23 0.25 -23 -2 3 0.15 0.26 -23 -2 3 -0.08 0.30 23 2 -2 1.12 0.23 23 3 -9 0.37 0.24 -23 -3 9 0.28 0.27 -23 -3 9 0.33 0.29 23 3 -8 1.24 0.26 23 3 -6 0.51 0.25 -23 -3 6 0.26 0.28 -23 -3 6 0.40 0.29 23 3 -5 0.29 0.26 -23 -3 5 0.11 0.28 -23 -3 5 0.63 0.31 23 3 -4 3.09 0.28 -23 -3 4 3.12 0.34 23 4 -6 1.31 0.23 24 -4 -6 0.52 0.24 24 -4 -6 0.66 0.22 24 -3 -6 0.75 0.25 24 -3 -6 0.89 0.23 24 -3 -5 -0.14 0.21 24 -2 -6 0.43 0.23 24 -2 -6 0.47 0.21 0 0 0 0.00 0.00 TITL tx5285 in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 19.137560 19.308689 22.598945 90.1888 102.6780 97.3799 ZERR 113.00 0.000373 0.000285 0.000344 0.0013 0.0016 0.0014 LATT 1 SFAC C H N O S UNIT 113.00 113.00 113.00 113.00 113.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 75911 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.899 _oxdiff_exptl_absorpt_empirical_full_min 0.499 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_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 Cl1 Cl 0.8997(2) 1.2326(4) 0.1695(3) 0.180(2) Uani 0.590(4) 1 d . U P A 1 Cl2 Cl 1.0008(2) 1.3248(2) 0.26214(14) 0.1200(13) Uani 0.590(4) 1 d . U P A 1 Cl3 Cl 1.04157(19) 1.19878(15) 0.21992(15) 0.1064(11) Uani 0.590(4) 1 d . U P A 1 C88 C 0.9888(6) 1.2660(6) 0.1997(5) 0.079(3) Uani 0.590(4) 1 d . U P A 1 H88 H 1.006985 1.291780 0.167667 0.095 Uiso 0.590(4) 1 calc R U P A 1 Cl4 Cl 0.5448(2) 0.93557(14) 0.24888(11) 0.1685(12) Uani 1 1 d . . . . . Cl5 Cl 0.49227(17) 0.9622(2) 0.35584(19) 0.1884(13) Uani 1 1 d . . . . . Cl6 Cl 0.61797(19) 0.8986(4) 0.36374(16) 0.285(3) Uani 1 1 d . . . . . C89 C 0.5605(8) 0.9347(8) 0.3245(5) 0.186(5) Uani 1 1 d . . . . . H89 H 0.590010 0.980650 0.330099 0.223 Uiso 1 1 calc R U . . . Cl7 Cl 0.85310(10) 0.76620(10) 0.21744(8) 0.1041(5) Uani 1 1 d . . . . . Cl8 Cl 0.98680(8) 0.84634(9) 0.21211(9) 0.0998(5) Uani 1 1 d . . . . . Cl9 Cl 0.87308(8) 0.82238(10) 0.10359(6) 0.0917(4) Uani 1 1 d . . . . . C90 C 0.8939(3) 0.8347(3) 0.1831(2) 0.0753(13) Uani 1 1 d . . . . . H90 H 0.875174 0.877301 0.192735 0.090 Uiso 1 1 calc R U . . . S1 S 0.67598(7) 0.32146(7) 0.17608(5) 0.0677(3) Uani 1 1 d . . . . . S2 S 0.16482(6) 0.47818(5) 0.38167(5) 0.0558(3) Uani 1 1 d . . . . . S3 S -0.21676(6) 0.65718(5) 0.72137(5) 0.0579(3) Uani 1 1 d . . . . . O1 O 0.9416(3) 0.3254(2) -0.0500(2) 0.1099(15) Uani 1 1 d . U . . . O2 O -0.3853(2) 0.9362(2) 0.89499(16) 0.0920(12) Uani 1 1 d . U . . . N1 N 0.72374(19) 0.33945(19) 0.12665(16) 0.0563(8) Uani 1 1 d . . . . . N2 N 0.62460(19) 0.38193(18) 0.16534(16) 0.0546(8) Uani 1 1 d . . . . . N3 N 0.21520(18) 0.50925(16) 0.33684(14) 0.0469(7) Uani 1 1 d . . . . . N4 N 0.12584(18) 0.54514(15) 0.39202(14) 0.0468(7) Uani 1 1 d . . . . . N5 N -0.18519(18) 0.68982(16) 0.66525(15) 0.0497(7) Uani 1 1 d . . . . . N6 N -0.24290(19) 0.72465(17) 0.74722(15) 0.0522(8) Uani 1 1 d . . . . . C1A C 0.9107(7) 0.2836(9) -0.1694(8) 0.140(6) Uani 0.569(13) 1 d D U P B 1 H1AA H 0.878761 0.293256 -0.143940 0.210 Uiso 0.569(13) 1 calc R U P B 1 H1AB H 0.905646 0.234115 -0.177427 0.210 Uiso 0.569(13) 1 calc R U P B 1 H1AC H 0.898659 0.306974 -0.206953 0.210 Uiso 0.569(13) 1 calc R U P B 1 C2 C 0.9885(6) 0.3096(7) -0.1373(6) 0.109(4) Uani 0.569(13) 1 d D U P B 1 H2A H 1.013040 0.271391 -0.118966 0.131 Uiso 0.569(13) 1 calc R U P B 1 H2B H 1.015236 0.332215 -0.165362 0.131 Uiso 0.569(13) 1 calc R U P B 1 C3 C 0.9806(3) 0.3605(4) -0.0900(3) 0.0982(18) Uani 1 1 d D U . . . H3AA H 0.968282 0.406528 -0.103364 0.118 Uiso 0.569(13) 1 calc R U P B 1 H3BB H 0.954342 0.401216 -0.095397 0.118 Uiso 0.431(13) 1 calc R U P B 2 C4 C 1.0605(6) 0.3556(11) -0.0585(8) 0.135(5) Uani 0.569(13) 1 d D U P B 1 H4A H 1.076177 0.316019 -0.075225 0.203 Uiso 0.569(13) 1 calc R U P B 1 H4B H 1.064437 0.350173 -0.015735 0.203 Uiso 0.569(13) 1 calc R U P B 1 H4C H 1.090403 0.397427 -0.065101 0.203 Uiso 0.569(13) 1 calc R U P B 1 C5 C 0.8886(3) 0.3548(3) -0.0308(3) 0.0742(14) Uani 1 1 d . . . . . C6 C 0.8776(2) 0.4234(3) -0.0346(2) 0.0631(11) Uani 1 1 d . . . . . H6 H 0.904870 0.454053 -0.055056 0.076 Uiso 1 1 calc R U . . . C7 C 0.8258(2) 0.4475(2) -0.0082(2) 0.0563(10) Uani 1 1 d . . . . . H7 H 0.819243 0.494391 -0.011225 0.068 Uiso 1 1 calc R U . . . C8 C 0.7839(2) 0.4039(2) 0.02229(17) 0.0465(8) Uani 1 1 d . . . . . C9 C 0.7942(3) 0.3336(2) 0.0239(2) 0.0639(11) Uani 1 1 d . . . . . H9 H 0.765678 0.301937 0.042549 0.077 Uiso 1 1 calc R U . . . C10 C 0.8463(3) 0.3107(3) -0.0019(3) 0.0856(17) Uani 1 1 d . . . . . H10 H 0.852872 0.263864 0.000444 0.103 Uiso 1 1 calc R U . . . C11 C 0.72852(19) 0.4304(2) 0.04990(17) 0.0456(8) Uani 1 1 d . . . . . C12 C 0.6980(2) 0.4891(2) 0.03008(18) 0.0500(8) Uani 1 1 d . . . . . H12 H 0.714817 0.514083 -0.000242 0.060 Uiso 1 1 calc R U . . . C13 C 0.6424(2) 0.5139(2) 0.05310(18) 0.0499(8) Uani 1 1 d . . . . . H13 H 0.625570 0.554666 0.037514 0.060 Uiso 1 1 calc R U . . . C14 C 0.61183(19) 0.48161(18) 0.09683(16) 0.0432(7) Uani 1 1 d . . . . . C15 C 0.64353(19) 0.42146(19) 0.12109(16) 0.0440(8) Uani 1 1 d . . . . . C16 C 0.70131(19) 0.3962(2) 0.09830(16) 0.0454(8) Uani 1 1 d . . . . . C17 C 0.54896(19) 0.50594(18) 0.11561(16) 0.0428(7) Uani 1 1 d . . . . . C18 C 0.5034(2) 0.54408(19) 0.07514(17) 0.0455(8) Uani 1 1 d . . . . . H18 H 0.512269 0.552318 0.036782 0.055 Uiso 1 1 calc R U . . . C19 C 0.4453(2) 0.56987(18) 0.09070(16) 0.0445(8) Uani 1 1 d . . . . . H19 H 0.416317 0.596174 0.063679 0.053 Uiso 1 1 calc R U . . . C20 C 0.43134(18) 0.55561(17) 0.14757(16) 0.0414(7) Uani 1 1 d . . . . . C21 C 0.37565(19) 0.57668(17) 0.17646(16) 0.0410(7) Uani 1 1 d . . . . . C22 C 0.32016(19) 0.61586(18) 0.15438(17) 0.0434(7) Uani 1 1 d . . . . . H22 H 0.313485 0.632559 0.115254 0.052 Uiso 1 1 calc R U . . . C23 C 0.2749(2) 0.62955(19) 0.19191(17) 0.0453(8) Uani 1 1 d . . . . . H23 H 0.238260 0.656689 0.177945 0.054 Uiso 1 1 calc R U . . . C24 C 0.28319(19) 0.60340(18) 0.25047(16) 0.0426(7) Uani 1 1 d . . . . . C25 C 0.33782(19) 0.56080(18) 0.27108(16) 0.0420(7) Uani 1 1 d . . . . . H25 H 0.342192 0.540620 0.308802 0.050 Uiso 1 1 calc R U . . . C26 C 0.38457(19) 0.54951(18) 0.23459(16) 0.0418(7) Uani 1 1 d . . . . . C27 C 0.44959(18) 0.50827(19) 0.24793(15) 0.0420(7) Uani 1 1 d . . . . . C28 C 0.47476(18) 0.51591(18) 0.18815(15) 0.0410(7) Uani 1 1 d . . . . . C29 C 0.53437(19) 0.49245(18) 0.17290(16) 0.0426(7) Uani 1 1 d . . . . . H29 H 0.564521 0.467850 0.200629 0.051 Uiso 1 1 calc R U . . . C30 C 0.42245(19) 0.43238(19) 0.25990(16) 0.0437(7) Uani 1 1 d . . . . . H30C H 0.400108 0.432712 0.294479 0.052 Uiso 1 1 calc R U . . . H30D H 0.385016 0.414294 0.225077 0.052 Uiso 1 1 calc R U . . . C31 C 0.4786(2) 0.3815(2) 0.2722(2) 0.0568(10) Uani 1 1 d . . . . . H31C H 0.502347 0.381866 0.238360 0.068 Uiso 1 1 calc R U . . . H31D H 0.515060 0.397904 0.308150 0.068 Uiso 1 1 calc R U . . . C32 C 0.4485(3) 0.3087(2) 0.2809(2) 0.0726(13) Uani 1 1 d . . . . . H32C H 0.414571 0.290543 0.244043 0.087 Uiso 1 1 calc R U . . . H32D H 0.422449 0.307998 0.313269 0.087 Uiso 1 1 calc R U . . . C33 C 0.5099(4) 0.2607(3) 0.2973(4) 0.104(2) Uani 1 1 d . . . . . H33C H 0.537565 0.264174 0.266026 0.125 Uiso 1 1 calc R U . . . H33D H 0.542263 0.278075 0.335178 0.125 Uiso 1 1 calc R U . . . C34 C 0.4838(5) 0.1876(4) 0.3034(4) 0.119(3) Uani 1 1 d . . . . . H34C H 0.453239 0.168498 0.265313 0.143 Uiso 1 1 calc R U . . . H34D H 0.455742 0.182941 0.334381 0.143 Uiso 1 1 calc R U . . . C35 C 0.5495(7) 0.1485(6) 0.3210(7) 0.196(6) Uani 1 1 d . . . . . H35D H 0.583316 0.172556 0.354834 0.294 Uiso 1 1 calc R U . . . H35E H 0.572119 0.146461 0.287227 0.294 Uiso 1 1 calc R U . . . H35F H 0.534322 0.101947 0.332086 0.294 Uiso 1 1 calc R U . . . C36 C 0.5117(2) 0.5427(2) 0.29918(17) 0.0477(8) Uani 1 1 d . . . . . H36C H 0.554116 0.520482 0.298238 0.057 Uiso 1 1 calc R U . . . H36D H 0.522515 0.591210 0.289255 0.057 Uiso 1 1 calc R U . . . C37 C 0.5019(2) 0.5417(2) 0.36414(18) 0.0539(9) Uani 1 1 d . . . . . H37C H 0.460971 0.565522 0.366807 0.065 Uiso 1 1 calc R U . . . H37D H 0.491527 0.493714 0.375492 0.065 Uiso 1 1 calc R U . . . C38 C 0.5688(2) 0.5769(2) 0.40790(19) 0.0574(10) Uani 1 1 d . . . . . H38C H 0.610011 0.555411 0.402058 0.069 Uiso 1 1 calc R U . . . H38D H 0.576715 0.625585 0.397598 0.069 Uiso 1 1 calc R U . . . C39 C 0.5665(3) 0.5738(3) 0.4741(2) 0.0645(11) Uani 1 1 d . . . . . H39C H 0.557335 0.525268 0.484596 0.077 Uiso 1 1 calc R U . . . H39D H 0.526627 0.596954 0.480719 0.077 Uiso 1 1 calc R U . . . C40 C 0.6358(3) 0.6077(4) 0.5159(2) 0.0872(17) Uani 1 1 d . . . . . H40C H 0.643278 0.657005 0.507517 0.105 Uiso 1 1 calc R U . . . H40D H 0.676220 0.586717 0.507488 0.105 Uiso 1 1 calc R U . . . C41 C 0.6344(4) 0.5996(5) 0.5825(3) 0.113(2) Uani 1 1 d . . . . . H41D H 0.677889 0.624145 0.607113 0.169 Uiso 1 1 calc R U . . . H41E H 0.631005 0.550949 0.591706 0.169 Uiso 1 1 calc R U . . . H41F H 0.593362 0.618556 0.590606 0.169 Uiso 1 1 calc R U . . . C42 C 0.23479(19) 0.62241(18) 0.28891(16) 0.0427(7) Uani 1 1 d . . . . . C43 C 0.2153(2) 0.68859(19) 0.28781(19) 0.0513(9) Uani 1 1 d . . . . . H43 H 0.235830 0.721413 0.264393 0.062 Uiso 1 1 calc R U . . . C44 C 0.1661(2) 0.70939(19) 0.32020(19) 0.0514(9) Uani 1 1 d . . . . . H44 H 0.156452 0.755400 0.317292 0.062 Uiso 1 1 calc R U . . . C45 C 0.13140(19) 0.66600(18) 0.35583(16) 0.0424(7) Uani 1 1 d . . . . . C46 C 0.15167(19) 0.59674(17) 0.36037(15) 0.0395(7) Uani 1 1 d . . . . . C47 C 0.20336(19) 0.57604(17) 0.32778(15) 0.0401(7) Uani 1 1 d . . . . . C48 C 0.0778(2) 0.69107(18) 0.38627(17) 0.0433(7) Uani 1 1 d . . . . . C49 C 0.0379(2) 0.7431(2) 0.35838(18) 0.0497(9) Uani 1 1 d . . . . . H49 H 0.043181 0.757650 0.320241 0.060 Uiso 1 1 calc R U . . . C50 C -0.0093(2) 0.7734(2) 0.38628(18) 0.0501(9) Uani 1 1 d . . . . . H50 H -0.034458 0.808473 0.367656 0.060 Uiso 1 1 calc R U . . . C51 C -0.01776(19) 0.75006(18) 0.44232(17) 0.0436(8) Uani 1 1 d . . . . . C52 C -0.06238(19) 0.77155(18) 0.48246(17) 0.0428(7) Uani 1 1 d . . . . . C53 C -0.1073(2) 0.82357(19) 0.47715(18) 0.0486(8) Uani 1 1 d . . . . . H53 H -0.113337 0.851343 0.443329 0.058 Uiso 1 1 calc R U . . . C54 C -0.1428(2) 0.8332(2) 0.52309(18) 0.0496(9) Uani 1 1 d . . . . . H54 H -0.172880 0.867901 0.519610 0.060 Uiso 1 1 calc R U . . . C55 C -0.13496(19) 0.79249(19) 0.57453(17) 0.0452(8) Uani 1 1 d . . . . . C56 C -0.09019(19) 0.73903(18) 0.57892(17) 0.0426(7) Uani 1 1 d . . . . . H56 H -0.084935 0.710522 0.612266 0.051 Uiso 1 1 calc R U . . . C57 C -0.05436(18) 0.72946(17) 0.53343(16) 0.0402(7) Uani 1 1 d . . . . . C58 C -0.00358(18) 0.67565(17) 0.52849(16) 0.0410(7) Uani 1 1 d . . . . . C59 C 0.01891(19) 0.69607(17) 0.46982(16) 0.0409(7) Uani 1 1 d . . . . . C60 C 0.06632(19) 0.66644(17) 0.44189(16) 0.0413(7) Uani 1 1 d . . . . . H60 H 0.090296 0.630417 0.460121 0.050 Uiso 1 1 calc R U . . . C61 C 0.06094(19) 0.67931(18) 0.58371(16) 0.0429(7) Uani 1 1 d . . . . . H61C H 0.042961 0.662469 0.618675 0.051 Uiso 1 1 calc R U . . . H61D H 0.093635 0.647823 0.575675 0.051 Uiso 1 1 calc R U . . . C62 C 0.1031(2) 0.7506(2) 0.59968(19) 0.0535(9) Uani 1 1 d . . . . . H62C H 0.070562 0.782278 0.607672 0.064 Uiso 1 1 calc R U . . . H62D H 0.121592 0.767432 0.564960 0.064 Uiso 1 1 calc R U . . . C63 C 0.1655(3) 0.7527(2) 0.6540(2) 0.0634(11) Uani 1 1 d . . . . . H63C H 0.201042 0.725567 0.644352 0.076 Uiso 1 1 calc R U . . . H63D H 0.148113 0.731073 0.687636 0.076 Uiso 1 1 calc R U . . . C64 C 0.2022(3) 0.8274(3) 0.6738(3) 0.0776(14) Uani 1 1 d . . . . . H64C H 0.222150 0.847509 0.640781 0.093 Uiso 1 1 calc R U . . . H64D H 0.165543 0.855149 0.680057 0.093 Uiso 1 1 calc R U . . . C65 C 0.2609(4) 0.8335(3) 0.7297(3) 0.0937(18) Uani 1 1 d . . . . . H65C H 0.298368 0.806522 0.723866 0.112 Uiso 1 1 calc R U . . . H65D H 0.241570 0.814143 0.763274 0.112 Uiso 1 1 calc R U . . . C66 C 0.2936(4) 0.9091(4) 0.7454(4) 0.116(3) Uani 1 1 d . . . . . H66D H 0.332940 0.910838 0.780304 0.174 Uiso 1 1 calc R U . . . H66E H 0.257447 0.935165 0.754235 0.174 Uiso 1 1 calc R U . . . H66F H 0.311102 0.928928 0.711691 0.174 Uiso 1 1 calc R U . . . C67 C -0.1144(2) 0.59102(19) 0.47187(19) 0.0489(8) Uani 1 1 d . . . . . H67C H -0.151418 0.610189 0.487577 0.059 Uiso 1 1 calc R U . . . H67D H -0.106808 0.617803 0.437069 0.059 Uiso 1 1 calc R U . . . C68 C -0.1420(2) 0.51601(19) 0.45082(17) 0.0476(8) Uani 1 1 d . . . . . H68C H -0.105868 0.497371 0.433577 0.057 Uiso 1 1 calc R U . . . H68D H -0.147884 0.488793 0.485816 0.057 Uiso 1 1 calc R U . . . C69 C -0.2127(2) 0.5068(2) 0.4045(2) 0.0552(9) Uani 1 1 d . . . . . H69C H -0.249725 0.521551 0.423090 0.066 Uiso 1 1 calc R U . . . H69D H -0.208085 0.537604 0.371320 0.066 Uiso 1 1 calc R U . . . C70 C -0.2375(2) 0.4339(2) 0.3789(2) 0.0622(10) Uani 1 1 d . . . . . H70C H -0.243102 0.403074 0.411756 0.075 Uiso 1 1 calc R U . . . H70D H -0.200575 0.418840 0.360421 0.075 Uiso 1 1 calc R U . . . C71 C -0.3090(3) 0.4269(3) 0.3315(3) 0.0861(16) Uani 1 1 d . . . . . H71D H -0.346573 0.438889 0.349977 0.129 Uiso 1 1 calc R U . . . H71E H -0.320904 0.379543 0.315765 0.129 Uiso 1 1 calc R U . . . H71F H -0.304181 0.457705 0.298950 0.129 Uiso 1 1 calc R U . . . C72 C -0.1709(2) 0.80836(19) 0.62390(17) 0.0455(8) Uani 1 1 d . . . . . C73 C -0.1849(2) 0.8755(2) 0.63359(19) 0.0503(9) Uani 1 1 d . . . . . H73 H -0.171316 0.910112 0.608244 0.060 Uiso 1 1 calc R U . . . C74 C -0.2184(2) 0.8944(2) 0.67945(19) 0.0508(9) Uani 1 1 d . . . . . H74 H -0.225706 0.940802 0.682622 0.061 Uiso 1 1 calc R U . . . C75 C -0.24104(19) 0.84861(19) 0.72006(18) 0.0460(8) Uani 1 1 d . . . . . C76 C -0.22629(19) 0.77807(18) 0.71311(17) 0.0429(7) Uani 1 1 d . . . . . C77 C -0.19273(18) 0.75826(18) 0.66537(16) 0.0427(7) Uani 1 1 d . . . . . C78 C -0.2791(2) 0.87041(19) 0.76631(18) 0.0486(8) Uani 1 1 d . . . . . C79 C -0.3204(2) 0.9259(2) 0.7544(2) 0.0556(9) Uani 1 1 d . . . . . H79 H -0.323886 0.948099 0.717648 0.067 Uiso 1 1 calc R U . . . C80 C -0.3561(2) 0.9481(2) 0.7968(2) 0.0623(11) Uani 1 1 d . . . . . H80 H -0.382140 0.985741 0.788677 0.075 Uiso 1 1 calc R U . . . C81 C -0.3532(3) 0.9144(3) 0.8509(2) 0.0659(12) Uani 1 1 d . . . . . C82 C -0.3114(3) 0.8609(3) 0.8635(2) 0.0721(13) Uani 1 1 d . . . . . H82 H -0.307658 0.839249 0.900505 0.087 Uiso 1 1 calc R U . . . C83 C -0.2751(2) 0.8391(2) 0.82173(19) 0.0601(11) Uani 1 1 d . . . . . H83 H -0.247550 0.802674 0.831059 0.072 Uiso 1 1 calc R U . . . C84 C -0.4685(4) 0.9303(4) 0.8734(4) 0.116(2) Uani 1 1 d D U . . . H84 H -0.484445 0.950236 0.833678 0.139 Uiso 1 1 calc R U . . . C85 C -0.4960(7) 0.9618(6) 0.9228(5) 0.173(4) Uani 1 1 d D U . . . H85C H -0.548156 0.959975 0.912468 0.208 Uiso 1 1 calc R U . . . H85D H -0.481458 0.939472 0.961089 0.208 Uiso 1 1 calc R U . . . C86 C -0.4597(6) 1.0336(6) 0.9241(5) 0.158(4) Uani 1 1 d D U . . . H86D H -0.440061 1.040575 0.888656 0.237 Uiso 1 1 calc R U . . . H86E H -0.421304 1.041380 0.959778 0.237 Uiso 1 1 calc R U . . . H86F H -0.493798 1.065715 0.924860 0.237 Uiso 1 1 calc R U . . . C87 C -0.5069(7) 0.8545(5) 0.8791(5) 0.171(4) Uani 1 1 d D U . . . H87D H -0.501666 0.825127 0.846437 0.257 Uiso 1 1 calc R U . . . H87E H -0.557316 0.856044 0.877154 0.257 Uiso 1 1 calc R U . . . H87F H -0.485282 0.836091 0.917149 0.257 Uiso 1 1 calc R U . . . C110 C -0.04461(19) 0.60048(18) 0.52039(16) 0.0428(7) Uani 1 1 d . . . . . H11A H -0.012774 0.569187 0.510439 0.051 Uiso 1 1 calc R U . . . H11B H -0.055712 0.586556 0.558855 0.051 Uiso 1 1 calc R U . . . S1A S 0.90000(6) 0.78641(6) -0.05714(6) 0.0659(3) Uani 1 1 d . . . . . S2A S 0.45546(6) 0.72620(6) 0.31139(5) 0.0588(3) Uani 1 1 d . . . . . S3A S 0.22977(7) 1.09118(7) 0.69910(6) 0.0756(4) Uani 1 1 d . . . . . O1A O 1.0690(6) 0.4875(6) -0.1981(5) 0.083(3) Uani 0.597(9) 1 d D U P C 1 O2A O -0.0481(3) 0.9813(4) 0.91177(19) 0.1309(19) Uani 1 1 d . U . . . N1A N 0.91564(19) 0.71809(17) -0.09057(16) 0.0548(8) Uani 1 1 d . . . . . N2A N 0.81940(19) 0.76183(17) -0.04797(16) 0.0558(8) Uani 1 1 d . . . . . N3A N 0.46070(18) 0.73633(18) 0.24199(16) 0.0557(8) Uani 1 1 d . . . . . N4A N 0.39514(18) 0.77548(17) 0.31696(15) 0.0517(7) Uani 1 1 d . . . . . N5A N 0.2071(2) 1.05026(18) 0.63378(17) 0.0599(9) Uani 1 1 d . . . . . N6A N 0.1660(2) 1.0583(2) 0.73051(17) 0.0632(9) Uani 1 1 d . . . . . C1 C 0.3516(2) 0.9734(2) 0.4773(2) 0.0565(9) Uani 1 1 d . . . . . H1A H 0.361905 0.978727 0.521194 0.068 Uiso 1 1 calc R U . . . H1B H 0.393673 0.958386 0.466428 0.068 Uiso 1 1 calc R U . . . C1B C 1.1994(7) 0.4875(9) -0.2253(10) 0.157(6) Uani 0.597(9) 1 d D U P C 1 H1BA H 1.220366 0.472848 -0.185506 0.236 Uiso 0.597(9) 1 calc R U P C 1 H1BB H 1.182019 0.531569 -0.221969 0.236 Uiso 0.597(9) 1 calc R U P C 1 H1BC H 1.235246 0.492501 -0.249272 0.236 Uiso 0.597(9) 1 calc R U P C 1 C2A C 1.1363(6) 0.4327(8) -0.2557(9) 0.128(4) Uani 0.597(9) 1 d D U P C 1 H2AA H 1.136110 0.390841 -0.232134 0.153 Uiso 0.597(9) 1 calc R U P C 1 H2AB H 1.141337 0.420348 -0.296034 0.153 Uiso 0.597(9) 1 calc R U P C 1 C3A C 1.0654(5) 0.4635(6) -0.2597(4) 0.091(3) Uani 0.597(9) 1 d D U P C 1 H3A H 1.023723 0.427573 -0.273342 0.109 Uiso 0.597(9) 1 calc R U P C 1 C4A C 1.0652(8) 0.5160(8) -0.3006(6) 0.118(5) Uani 0.597(9) 1 d . U P C 1 H4AA H 1.065211 0.496626 -0.339763 0.178 Uiso 0.597(9) 1 calc R U P C 1 H4AB H 1.107424 0.549594 -0.287433 0.178 Uiso 0.597(9) 1 calc R U P C 1 H4AC H 1.022716 0.538471 -0.303171 0.178 Uiso 0.597(9) 1 calc R U P C 1 C5A C 1.0121(2) 0.5114(3) -0.1825(2) 0.0682(12) Uani 1 1 d . . . . . C6A C 0.9414(2) 0.4963(3) -0.2142(2) 0.0668(12) Uani 1 1 d . . . . . H6A H 0.929607 0.465947 -0.247981 0.080 Uiso 1 1 calc R U . . . C7A C 0.8879(2) 0.5269(2) -0.19522(18) 0.0537(9) Uani 1 1 d . . . . . H7A H 0.840222 0.516763 -0.216531 0.064 Uiso 1 1 calc R U . . . C8A C 0.9045(2) 0.5726(2) -0.14486(16) 0.0451(8) Uani 1 1 d . . . . . C9A C 0.9762(2) 0.5867(2) -0.11366(17) 0.0518(9) Uani 1 1 d . . . . . H9A H 0.988312 0.616932 -0.079757 0.062 Uiso 1 1 calc R U . . . C10A C 1.0301(2) 0.5565(3) -0.1324(2) 0.0618(11) Uani 1 1 d . . . . . H10A H 1.077882 0.566462 -0.111255 0.074 Uiso 1 1 calc R U . . . C11A C 0.84589(19) 0.60251(19) -0.12449(15) 0.0424(7) Uani 1 1 d . . . . . C12A C 0.7789(2) 0.56560(19) -0.12942(16) 0.0453(8) Uani 1 1 d . . . . . H12A H 0.769466 0.521484 -0.148320 0.054 Uiso 1 1 calc R U . . . C13A C 0.7231(2) 0.59102(19) -0.10727(16) 0.0438(7) Uani 1 1 d . . . . . H13A H 0.678504 0.563358 -0.113168 0.053 Uiso 1 1 calc R U . . . C14A C 0.7319(2) 0.65513(19) -0.07721(15) 0.0431(7) Uani 1 1 d . . . . . C15A C 0.8002(2) 0.69634(19) -0.07245(16) 0.0437(7) Uani 1 1 d . . . . . C16A C 0.8560(2) 0.67086(19) -0.09645(16) 0.0439(7) Uani 1 1 d . . . . . C17A C 0.6727(2) 0.67818(19) -0.05294(16) 0.0455(8) Uani 1 1 d . . . . . C18A C 0.6015(2) 0.6644(2) -0.08752(17) 0.0514(9) Uani 1 1 d . . . . . H18A H 0.593302 0.642892 -0.125767 0.062 Uiso 1 1 calc R U . . . C19A C 0.5434(2) 0.6817(2) -0.06634(17) 0.0511(9) Uani 1 1 d . . . . . H19A H 0.496714 0.672751 -0.090063 0.061 Uiso 1 1 calc R U . . . C20A C 0.5562(2) 0.71296(19) -0.00875(16) 0.0447(8) Uani 1 1 d . . . . . C21A C 0.5066(2) 0.73454(19) 0.02617(17) 0.0459(8) Uani 1 1 d . . . . . C22A C 0.4317(2) 0.7337(2) 0.01056(17) 0.0475(8) Uani 1 1 d . . . . . H22A H 0.405527 0.718619 -0.028027 0.057 Uiso 1 1 calc R U . . . C23A C 0.3971(2) 0.7557(2) 0.05388(17) 0.0493(8) Uani 1 1 d . . . . . H23A H 0.347229 0.755290 0.044027 0.059 Uiso 1 1 calc R U . . . C24A C 0.4359(2) 0.7786(2) 0.11196(18) 0.0494(8) Uani 1 1 d . . . . . C25A C 0.5108(2) 0.7801(2) 0.12704(18) 0.0539(9) Uani 1 1 d . . . . . H25A H 0.536926 0.795644 0.165523 0.065 Uiso 1 1 calc R U . . . C26A C 0.5462(2) 0.7583(2) 0.08426(18) 0.0528(9) Uani 1 1 d . . . . . C27A C 0.6270(2) 0.7544(2) 0.09059(19) 0.0583(10) Uani 1 1 d . U . . . C28A C 0.6266(2) 0.72597(19) 0.02709(17) 0.0465(8) Uani 1 1 d . . . . . C29A C 0.6845(2) 0.70997(19) 0.00497(17) 0.0457(8) Uani 1 1 d . . . . . H29A H 0.731268 0.720223 0.028355 0.055 Uiso 1 1 calc R U . . . C30A C 0.6742(2) 0.8216(2) 0.1106(2) 0.0605(10) Uani 1 1 d . . . . . H30A H 0.667802 0.835569 0.150107 0.073 Uiso 1 1 calc R U . . . H30B H 0.724211 0.813925 0.115174 0.073 Uiso 1 1 calc R U . . . C31A C 0.6602(3) 0.8788(3) 0.0691(2) 0.0715(12) Uani 1 1 d . . . . . H31A H 0.609832 0.885532 0.063100 0.086 Uiso 1 1 calc R U . . . H31B H 0.668913 0.866030 0.030013 0.086 Uiso 1 1 calc R U . . . C32A C 0.7090(3) 0.9495(3) 0.0933(3) 0.0802(14) Uani 1 1 d . . . . . H32A H 0.702151 0.959677 0.133540 0.096 Uiso 1 1 calc R U . . . H32B H 0.759054 0.942170 0.097663 0.096 Uiso 1 1 calc R U . . . C33A C 0.6975(3) 1.0110(3) 0.0573(3) 0.0874(16) Uani 1 1 d . . . . . H33A H 0.648122 1.019957 0.054060 0.105 Uiso 1 1 calc R U . . . H33B H 0.703346 1.001109 0.016723 0.105 Uiso 1 1 calc R U . . . C34A C 0.7485(4) 1.0775(3) 0.0828(4) 0.110(2) Uani 1 1 d . . . . . H34A H 0.745577 1.085620 0.124557 0.132 Uiso 1 1 calc R U . . . H34B H 0.797722 1.070114 0.082987 0.132 Uiso 1 1 calc R U . . . C35A C 0.7320(5) 1.1398(4) 0.0483(5) 0.142(4) Uani 1 1 d . . . . . H35A H 0.770166 1.177511 0.062009 0.212 Uiso 1 1 calc R U . . . H35B H 0.687311 1.152796 0.054483 0.212 Uiso 1 1 calc R U . . . H35C H 0.727821 1.129865 0.005962 0.212 Uiso 1 1 calc R U . . . C36A C 0.6511(2) 0.6938(3) 0.1388(2) 0.0627(11) Uani 1 1 d . U . . . H36A H 0.618391 0.651159 0.125764 0.075 Uiso 1 1 calc R U . . . H36B H 0.698943 0.684740 0.135750 0.075 Uiso 1 1 calc R U . . . C37A C 0.6529(3) 0.7074(3) 0.2026(2) 0.0807(15) Uani 1 1 d . . . . . H37A H 0.604189 0.710611 0.207322 0.097 Uiso 1 1 calc R U . . . H37B H 0.681901 0.752059 0.215582 0.097 Uiso 1 1 calc R U . . . C38A C 0.6830(3) 0.6523(3) 0.2421(3) 0.0850(15) Uani 1 1 d . . . . . H38A H 0.731857 0.650238 0.237339 0.102 Uiso 1 1 calc R U . . . H38B H 0.654792 0.607780 0.227429 0.102 Uiso 1 1 calc R U . . . C39A C 0.6854(5) 0.6602(4) 0.3104(3) 0.108(2) Uani 1 1 d . . . . . H39A H 0.637357 0.665977 0.315162 0.130 Uiso 1 1 calc R U . . . H39B H 0.697671 0.617128 0.329430 0.130 Uiso 1 1 calc R U . . . C40A C 0.7318(5) 0.7132(6) 0.3403(5) 0.153(4) Uani 1 1 d . . . . . H40A H 0.727851 0.754362 0.315894 0.183 Uiso 1 1 calc R U . . . H40B H 0.780508 0.701735 0.344543 0.183 Uiso 1 1 calc R U . . . C41A C 0.7203(6) 0.7317(7) 0.4050(4) 0.172(5) Uani 1 1 d . . . . . H41A H 0.724415 0.691501 0.429806 0.257 Uiso 1 1 calc R U . . . H41B H 0.673214 0.745627 0.401312 0.257 Uiso 1 1 calc R U . . . H41C H 0.756416 0.769351 0.423545 0.257 Uiso 1 1 calc R U . . . C42A C 0.3976(2) 0.8017(2) 0.15730(18) 0.0485(8) Uani 1 1 d . . . . . C43A C 0.3442(2) 0.8437(2) 0.14324(19) 0.0550(9) Uani 1 1 d . . . . . H43A H 0.331518 0.858090 0.103531 0.066 Uiso 1 1 calc R U . . . C44A C 0.3075(2) 0.8663(2) 0.18610(19) 0.0536(9) Uani 1 1 d . . . . . H44A H 0.272430 0.895389 0.173053 0.064 Uiso 1 1 calc R U . . . C45A C 0.3202(2) 0.84818(19) 0.24505(17) 0.0461(8) Uani 1 1 d . . . . . C46A C 0.3751(2) 0.80297(18) 0.26226(17) 0.0459(8) Uani 1 1 d . . . . . C47A C 0.4128(2) 0.7805(2) 0.21890(18) 0.0477(8) Uani 1 1 d . . . . . C48A C 0.2794(2) 0.87192(18) 0.28850(17) 0.0453(8) Uani 1 1 d . . . . . C49A C 0.2069(2) 0.88299(19) 0.26554(17) 0.0451(8) Uani 1 1 d . . . . . H49A H 0.186811 0.876157 0.224233 0.054 Uiso 1 1 calc R U . . . C50A C 0.16535(19) 0.90384(18) 0.30365(16) 0.0437(8) Uani 1 1 d . . . . . H50A H 0.117856 0.911378 0.288082 0.052 Uiso 1 1 calc R U . . . C51A C 0.19517(19) 0.91335(17) 0.36505(16) 0.0416(7) Uani 1 1 d . . . . . C52A C 0.1639(2) 0.93139(17) 0.41574(16) 0.0426(7) Uani 1 1 d . . . . . C53A C 0.0935(2) 0.94171(19) 0.41672(17) 0.0462(8) Uani 1 1 d . . . . . H53A H 0.058575 0.940944 0.380813 0.055 Uiso 1 1 calc R U . . . C54A C 0.0764(2) 0.95313(19) 0.47201(17) 0.0476(8) Uani 1 1 d . . . . . H54A H 0.029197 0.958901 0.473078 0.057 Uiso 1 1 calc R U . . . C55A C 0.1287(2) 0.95618(18) 0.52641(17) 0.0459(8) Uani 1 1 d . . . . . C56A C 0.2002(2) 0.94828(19) 0.52454(17) 0.0457(8) Uani 1 1 d . . . . . H56A H 0.235992 0.952149 0.560087 0.055 Uiso 1 1 calc R U . . . C57A C 0.2170(2) 0.93472(18) 0.46956(17) 0.0438(8) Uani 1 1 d . . . . . C58A C 0.2877(2) 0.9152(2) 0.45754(17) 0.0475(8) Uani 1 1 d . . . . . C59A C 0.26773(19) 0.90308(18) 0.38893(17) 0.0437(8) Uani 1 1 d . . . . . C60A C 0.3086(2) 0.88200(19) 0.35028(17) 0.0461(8) Uani 1 1 d . . . . . H60A H 0.356093 0.874521 0.365882 0.055 Uiso 1 1 calc R U . . . C61A C 0.3074(2) 0.8481(2) 0.49035(19) 0.0532(9) Uani 1 1 d . . . . . H61A H 0.349976 0.835145 0.478761 0.064 Uiso 1 1 calc R U . . . H61B H 0.320039 0.858414 0.533709 0.064 Uiso 1 1 calc R U . . . C62A C 0.2486(2) 0.7857(2) 0.4777(2) 0.0611(10) Uani 1 1 d . . . . . H62A H 0.208507 0.796317 0.494385 0.073 Uiso 1 1 calc R U . . . H62B H 0.231252 0.779358 0.434101 0.073 Uiso 1 1 calc R U . . . C63A C 0.2711(3) 0.7173(3) 0.5030(4) 0.099(2) Uani 1 1 d . U . . . H63A H 0.228396 0.684678 0.504035 0.119 Uiso 1 1 calc R U . . . H63B H 0.299347 0.725357 0.544248 0.119 Uiso 1 1 calc R U . . . C64A C 0.3196(4) 0.6833(4) 0.4607(3) 0.108(2) Uani 1 1 d . U . . . H64A H 0.292283 0.679563 0.418981 0.130 Uiso 1 1 calc R U . . . H64B H 0.363326 0.715332 0.462078 0.130 Uiso 1 1 calc R U . . . C65A C 0.3405(5) 0.6124(4) 0.4790(4) 0.116(2) Uani 1 1 d . . . . . H65A H 0.364004 0.594327 0.449435 0.140 Uiso 1 1 calc R U . . . H65B H 0.297543 0.580136 0.480038 0.140 Uiso 1 1 calc R U . . . C66A C 0.3915(5) 0.6181(5) 0.5413(5) 0.134(3) Uani 1 1 d . . . . . H66A H 0.369896 0.640107 0.569643 0.201 Uiso 1 1 calc R U . . . H66B H 0.436264 0.645595 0.538963 0.201 Uiso 1 1 calc R U . . . H66C H 0.400494 0.572259 0.554536 0.201 Uiso 1 1 calc R U . . . C67A C 0.3414(3) 1.0433(3) 0.4511(2) 0.0682(12) Uani 1 1 d . . . . . H67A H 0.301349 1.060149 0.464097 0.082 Uiso 1 1 calc R U . . . H67B H 0.328551 1.038031 0.407217 0.082 Uiso 1 1 calc R U . . . C68A C 0.4078(3) 1.0978(3) 0.4693(3) 0.0790(14) Uani 1 1 d . . . . . H68A H 0.423489 1.100086 0.513173 0.095 Uiso 1 1 calc R U . . . H68B H 0.446587 1.083340 0.452857 0.095 Uiso 1 1 calc R U . . . C69A C 0.3944(4) 1.1695(3) 0.4474(3) 0.0904(17) Uani 1 1 d . . . . . H69A H 0.354638 1.183367 0.462938 0.108 Uiso 1 1 calc R U . . . H69B H 0.379851 1.167413 0.403470 0.108 Uiso 1 1 calc R U . . . C70A C 0.4593(4) 1.2246(3) 0.4666(3) 0.0980(19) Uani 1 1 d . . . . . H70A H 0.448308 1.268034 0.447582 0.118 Uiso 1 1 calc R U . . . H70B H 0.499508 1.210183 0.452094 0.118 Uiso 1 1 calc R U . . . C71A C 0.4818(4) 1.2373(4) 0.5350(3) 0.105(2) Uani 1 1 d . . . . . H71A H 0.500871 1.196991 0.553573 0.158 Uiso 1 1 calc R U . . . H71B H 0.440555 1.245522 0.550392 0.158 Uiso 1 1 calc R U . . . H71C H 0.518152 1.277270 0.544245 0.158 Uiso 1 1 calc R U . . . C72A C 0.1057(2) 0.96279(18) 0.58429(17) 0.0458(8) Uani 1 1 d . . . . . C73A C 0.0441(2) 0.92491(19) 0.59372(18) 0.0481(8) Uani 1 1 d . . . . . H73A H 0.015912 0.895585 0.562364 0.058 Uiso 1 1 calc R U . . . C74A C 0.0209(2) 0.9281(2) 0.64906(18) 0.0495(8) Uani 1 1 d . . . . . H74A H -0.021446 0.900209 0.652281 0.059 Uiso 1 1 calc R U . . . C75A C 0.0574(2) 0.9699(2) 0.69783(18) 0.0499(9) Uani 1 1 d . . . . . C76A C 0.1220(2) 1.0117(2) 0.68973(17) 0.0512(9) Uani 1 1 d . . . . . C77A C 0.1469(2) 1.00748(19) 0.63386(18) 0.0481(8) Uani 1 1 d . . . . . C78A C 0.0306(2) 0.9737(2) 0.75424(18) 0.0545(9) Uani 1 1 d . . . . . C79A C -0.0429(2) 0.9700(2) 0.7516(2) 0.0578(10) Uani 1 1 d . . . . . H79A H -0.074713 0.964758 0.713846 0.069 Uiso 1 1 calc R U . . . C80A C -0.0708(3) 0.9737(3) 0.8027(2) 0.0700(13) Uani 1 1 d . . . . . H80A H -0.120417 0.971449 0.798953 0.084 Uiso 1 1 calc R U . . . C81A C -0.0257(4) 0.9805(4) 0.8584(2) 0.094(2) Uani 1 1 d . . . . . C82A C 0.0487(3) 0.9840(4) 0.8624(2) 0.098(2) Uani 1 1 d . . . . . H82A H 0.080084 0.989202 0.900380 0.117 Uiso 1 1 calc R U . . . C83A C 0.0764(3) 0.9801(3) 0.8118(2) 0.0730(13) Uani 1 1 d . . . . . H83A H 0.125992 0.981738 0.815699 0.088 Uiso 1 1 calc R U . . . C84A C -0.1217(6) 0.9898(6) 0.9147(4) 0.147(3) Uani 1 1 d D U . . . H84A H -0.154611 0.967219 0.878369 0.176 Uiso 1 1 calc R U . . . C85A C -0.1113(6) 1.0655(6) 0.9059(4) 0.162(4) Uani 1 1 d D U . . . H85A H -0.158645 1.079949 0.891064 0.195 Uiso 1 1 calc R U . . . H85B H -0.084924 1.073820 0.873980 0.195 Uiso 1 1 calc R U . . . C86A C -0.0730(7) 1.1125(7) 0.9592(5) 0.181(5) Uani 1 1 d D U . . . H86A H -0.104861 1.116408 0.986104 0.271 Uiso 1 1 calc R U . . . H86B H -0.058679 1.157951 0.945256 0.271 Uiso 1 1 calc R U . . . H86C H -0.031010 1.093292 0.980267 0.271 Uiso 1 1 calc R U . . . C87A C -0.1463(5) 0.9619(4) 0.9695(4) 0.127(3) Uani 1 1 d D U . . . H87A H -0.105966 0.966025 1.003720 0.190 Uiso 1 1 calc R U . . . H87B H -0.166227 0.913620 0.962061 0.190 Uiso 1 1 calc R U . . . H87C H -0.182565 0.988120 0.977960 0.190 Uiso 1 1 calc R U . . . C88A C 0.9655(6) 1.2543(6) 0.1732(5) 0.091(5) Uani 0.410(4) 1 d D U P A 2 H88A H 0.993264 1.286946 0.151157 0.109 Uiso 0.410(4) 1 calc R U P A 2 Cl3A Cl 1.0123(5) 1.2522(7) 0.2490(4) 0.217(4) Uani 0.410(4) 1 d D U P A 2 Cl2A Cl 0.8810(2) 1.2823(3) 0.1717(2) 0.0926(13) Uani 0.410(4) 1 d D U P A 2 Cl1A Cl 0.9514(3) 1.1710(3) 0.1383(4) 0.161(3) Uani 0.410(4) 1 d D U P A 2 O1B O 1.0585(9) 0.4631(8) -0.1982(9) 0.078(4) Uani 0.403(9) 1 d D U P C 2 C3B C 1.1248(8) 0.5048(7) -0.2074(8) 0.102(4) Uani 0.403(9) 1 d D U P C 2 H3B H 1.148911 0.523249 -0.166596 0.123 Uiso 0.403(9) 1 calc R U P C 2 C4B C 1.1386(15) 0.5663(10) -0.2482(12) 0.153(9) Uani 0.403(9) 1 d D U P C 2 H4BA H 1.125612 0.607762 -0.232173 0.230 Uiso 0.403(9) 1 calc R U P C 2 H4BB H 1.109970 0.555963 -0.288498 0.230 Uiso 0.403(9) 1 calc R U P C 2 H4BC H 1.188852 0.573686 -0.249357 0.230 Uiso 0.403(9) 1 calc R U P C 2 C2B C 1.1636(12) 0.4407(11) -0.2155(11) 0.137(6) Uani 0.403(9) 1 d D U P C 2 H2BA H 1.168198 0.412388 -0.179805 0.164 Uiso 0.403(9) 1 calc R U P C 2 H2BB H 1.211339 0.455403 -0.222694 0.164 Uiso 0.403(9) 1 calc R U P C 2 C1C C 1.1139(17) 0.3991(13) -0.2719(13) 0.161(9) Uani 0.403(9) 1 d D U P C 2 H1CA H 1.072179 0.374576 -0.260509 0.241 Uiso 0.403(9) 1 calc R U P C 2 H1CB H 1.140080 0.366253 -0.286756 0.241 Uiso 0.403(9) 1 calc R U P C 2 H1CC H 1.098739 0.431050 -0.303191 0.241 Uiso 0.403(9) 1 calc R U P C 2 C91 C 1.1127(9) 0.3800(10) -0.0765(9) 0.134(7) Uani 0.431(13) 1 d D U P B 2 H91A H 1.141843 0.351868 -0.048843 0.201 Uiso 0.431(13) 1 calc R U P B 2 H91B H 1.141837 0.422274 -0.083191 0.201 Uiso 0.431(13) 1 calc R U P B 2 H91C H 1.093693 0.354485 -0.114362 0.201 Uiso 0.431(13) 1 calc R U P B 2 C92 C 0.9565(17) 0.3324(16) -0.1566(7) 0.167(9) Uani 0.431(13) 1 d D U P B 2 H92A H 0.911023 0.347456 -0.174966 0.250 Uiso 0.431(13) 1 calc R U P B 2 H92B H 0.951392 0.282255 -0.157434 0.250 Uiso 0.431(13) 1 calc R U P B 2 H92C H 0.992136 0.350005 -0.178725 0.250 Uiso 0.431(13) 1 calc R U P B 2 C93 C 1.0505(6) 0.3978(8) -0.0495(6) 0.083(4) Uani 0.431(13) 1 d D U P B 2 H93A H 1.049565 0.447939 -0.048973 0.099 Uiso 0.431(13) 1 calc R U P B 2 H93B H 1.055921 0.381947 -0.008305 0.099 Uiso 0.431(13) 1 calc R U P B 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 Cl1 0.080(2) 0.221(6) 0.211(5) 0.033(4) -0.015(3) 0.002(3) Cl2 0.142(3) 0.151(3) 0.0781(17) 0.0093(17) 0.0203(17) 0.067(2) Cl3 0.116(2) 0.0822(17) 0.112(2) 0.0217(14) 0.0002(17) 0.0217(15) C88 0.078(5) 0.094(5) 0.067(5) 0.032(4) 0.020(5) 0.014(4) Cl4 0.229(3) 0.1312(18) 0.1063(15) -0.0004(13) -0.0205(17) -0.0212(19) Cl5 0.122(2) 0.224(3) 0.229(4) 0.037(3) 0.059(2) 0.024(2) Cl6 0.138(2) 0.617(10) 0.145(2) 0.123(4) 0.067(2) 0.162(4) C89 0.236(15) 0.218(13) 0.121(8) 0.035(8) 0.032(9) 0.106(12) Cl7 0.0971(11) 0.1104(12) 0.0988(11) 0.0063(9) 0.0141(9) 0.0045(9) Cl8 0.0691(8) 0.0908(9) 0.1223(12) -0.0032(8) -0.0180(8) 0.0143(7) Cl9 0.0790(8) 0.1317(12) 0.0652(7) -0.0212(7) 0.0099(6) 0.0277(8) C90 0.069(3) 0.086(3) 0.069(3) -0.014(2) 0.004(2) 0.026(3) S1 0.0754(7) 0.0781(7) 0.0671(7) 0.0282(6) 0.0334(6) 0.0450(6) S2 0.0800(7) 0.0440(5) 0.0575(6) 0.0065(4) 0.0342(5) 0.0277(5) S3 0.0775(7) 0.0467(5) 0.0619(6) 0.0022(4) 0.0334(5) 0.0241(5) O1 0.126(3) 0.088(2) 0.156(4) 0.014(2) 0.101(3) 0.042(2) O2 0.103(2) 0.131(3) 0.0598(19) -0.0161(19) 0.0279(18) 0.064(2) N1 0.060(2) 0.064(2) 0.0560(19) 0.0122(16) 0.0214(16) 0.0328(16) N2 0.0557(19) 0.063(2) 0.0545(19) 0.0111(15) 0.0199(15) 0.0269(16) N3 0.0590(18) 0.0440(15) 0.0444(16) -0.0002(12) 0.0169(14) 0.0226(14) N4 0.0588(18) 0.0416(15) 0.0470(16) 0.0008(12) 0.0197(14) 0.0189(13) N5 0.0576(18) 0.0454(16) 0.0539(18) -0.0006(13) 0.0209(15) 0.0213(14) N6 0.0604(19) 0.0473(17) 0.0567(19) -0.0038(14) 0.0236(16) 0.0180(14) C1A 0.114(10) 0.136(10) 0.154(11) -0.039(9) -0.019(8) 0.044(8) C2 0.110(7) 0.117(7) 0.129(7) -0.013(6) 0.071(6) 0.049(5) C3 0.105(4) 0.112(4) 0.107(4) 0.017(3) 0.068(3) 0.046(3) C4 0.152(11) 0.133(11) 0.126(10) 0.043(9) 0.028(9) 0.044(9) C5 0.078(3) 0.069(3) 0.094(4) -0.002(2) 0.052(3) 0.024(2) C6 0.059(2) 0.076(3) 0.066(3) 0.008(2) 0.033(2) 0.020(2) C7 0.054(2) 0.062(2) 0.060(2) 0.0075(19) 0.0191(19) 0.0235(19) C8 0.0440(18) 0.054(2) 0.0446(19) -0.0035(15) 0.0110(15) 0.0143(15) C9 0.067(3) 0.053(2) 0.083(3) -0.001(2) 0.038(2) 0.016(2) C10 0.101(4) 0.053(2) 0.127(5) -0.003(3) 0.070(4) 0.021(3) C11 0.0403(17) 0.054(2) 0.0450(19) -0.0041(15) 0.0105(15) 0.0131(15) C12 0.054(2) 0.052(2) 0.051(2) 0.0064(16) 0.0220(17) 0.0168(17) C13 0.054(2) 0.0483(19) 0.054(2) 0.0040(16) 0.0187(17) 0.0196(16) C14 0.0432(18) 0.0448(18) 0.0446(18) -0.0017(14) 0.0116(15) 0.0142(14) C15 0.0435(18) 0.0498(19) 0.0426(18) -0.0003(15) 0.0121(15) 0.0166(15) C16 0.0419(18) 0.053(2) 0.0440(18) -0.0009(15) 0.0108(15) 0.0149(15) C17 0.0428(18) 0.0442(18) 0.0451(18) -0.0041(14) 0.0142(15) 0.0125(14) C18 0.051(2) 0.0478(19) 0.0433(18) 0.0000(15) 0.0165(15) 0.0172(16) C19 0.0476(19) 0.0439(18) 0.0450(19) -0.0010(14) 0.0099(15) 0.0183(15) C20 0.0407(17) 0.0404(17) 0.0452(18) -0.0059(14) 0.0113(14) 0.0106(14) C21 0.0431(17) 0.0385(16) 0.0443(18) -0.0050(13) 0.0128(14) 0.0113(14) C22 0.0457(18) 0.0434(18) 0.0440(18) 0.0007(14) 0.0118(15) 0.0132(14) C23 0.0455(18) 0.0450(18) 0.050(2) -0.0013(15) 0.0147(15) 0.0170(15) C24 0.0412(17) 0.0438(18) 0.0462(19) -0.0042(14) 0.0144(15) 0.0100(14) C25 0.0427(17) 0.0456(18) 0.0401(17) -0.0024(14) 0.0104(14) 0.0129(14) C26 0.0404(17) 0.0426(17) 0.0439(18) -0.0090(14) 0.0085(14) 0.0129(14) C27 0.0388(17) 0.0536(19) 0.0378(17) -0.0044(14) 0.0097(13) 0.0191(15) C28 0.0411(17) 0.0440(17) 0.0401(17) -0.0041(14) 0.0106(14) 0.0120(14) C29 0.0437(18) 0.0473(18) 0.0390(17) -0.0008(14) 0.0073(14) 0.0172(15) C30 0.0452(18) 0.0494(19) 0.0400(17) -0.0006(14) 0.0110(14) 0.0166(15) C31 0.057(2) 0.059(2) 0.062(2) 0.0085(19) 0.0192(19) 0.0266(19) C32 0.097(4) 0.059(3) 0.074(3) 0.007(2) 0.033(3) 0.029(2) C33 0.128(6) 0.070(3) 0.121(5) 0.005(3) 0.032(4) 0.030(4) C34 0.138(7) 0.077(4) 0.152(7) -0.002(4) 0.047(6) 0.023(4) C35 0.209(12) 0.142(8) 0.254(14) 0.035(9) 0.034(11) 0.119(9) C36 0.0438(18) 0.055(2) 0.047(2) -0.0039(16) 0.0095(15) 0.0171(16) C37 0.053(2) 0.065(2) 0.045(2) -0.0071(17) 0.0084(17) 0.0171(18) C38 0.054(2) 0.066(2) 0.051(2) -0.0072(18) 0.0050(18) 0.0139(19) C39 0.066(3) 0.079(3) 0.048(2) -0.006(2) 0.010(2) 0.013(2) C40 0.078(3) 0.122(5) 0.051(3) -0.005(3) 0.001(2) -0.006(3) C41 0.110(5) 0.157(7) 0.056(3) -0.004(4) 0.003(3) -0.010(5) C42 0.0443(18) 0.0427(17) 0.0450(18) -0.0053(14) 0.0130(15) 0.0145(14) C43 0.060(2) 0.0395(18) 0.063(2) 0.0002(16) 0.0288(19) 0.0119(16) C44 0.061(2) 0.0384(18) 0.065(2) 0.0030(16) 0.0297(19) 0.0189(16) C45 0.0470(18) 0.0422(17) 0.0433(18) 0.0004(14) 0.0159(15) 0.0160(14) C46 0.0462(18) 0.0397(17) 0.0363(16) -0.0025(13) 0.0114(14) 0.0157(14) C47 0.0447(18) 0.0411(17) 0.0374(16) -0.0043(13) 0.0106(14) 0.0138(14) C48 0.0467(18) 0.0396(17) 0.0497(19) 0.0010(14) 0.0173(15) 0.0166(14) C49 0.059(2) 0.050(2) 0.049(2) 0.0090(16) 0.0213(17) 0.0247(17) C50 0.057(2) 0.0475(19) 0.055(2) 0.0085(16) 0.0205(17) 0.0274(17) C51 0.0446(18) 0.0416(17) 0.050(2) 0.0008(14) 0.0154(15) 0.0182(14) C52 0.0419(17) 0.0418(17) 0.0498(19) 0.0024(14) 0.0142(15) 0.0168(14) C53 0.052(2) 0.0460(19) 0.054(2) 0.0119(16) 0.0161(17) 0.0254(16) C54 0.049(2) 0.050(2) 0.057(2) 0.0029(16) 0.0167(17) 0.0270(16) C55 0.0415(18) 0.0468(18) 0.054(2) 0.0004(15) 0.0174(15) 0.0176(15) C56 0.0430(18) 0.0428(17) 0.0470(19) 0.0018(14) 0.0142(15) 0.0173(14) C57 0.0395(17) 0.0382(16) 0.0469(18) -0.0003(13) 0.0122(14) 0.0156(13) C58 0.0428(17) 0.0393(16) 0.0472(18) 0.0027(14) 0.0150(14) 0.0205(14) C59 0.0422(17) 0.0393(16) 0.0448(18) -0.0010(14) 0.0129(14) 0.0137(14) C60 0.0439(18) 0.0376(16) 0.0465(18) -0.0010(14) 0.0127(14) 0.0165(14) C61 0.0448(18) 0.0438(18) 0.0461(19) 0.0031(14) 0.0153(15) 0.0198(14) C62 0.058(2) 0.048(2) 0.058(2) 0.0040(17) 0.0118(18) 0.0178(17) C63 0.061(3) 0.057(2) 0.069(3) 0.003(2) 0.004(2) 0.014(2) C64 0.078(3) 0.065(3) 0.084(3) 0.007(2) 0.000(3) 0.016(2) C65 0.089(4) 0.077(3) 0.101(4) 0.001(3) -0.010(3) 0.008(3) C66 0.112(5) 0.081(4) 0.132(6) -0.008(4) -0.017(5) 0.008(4) C67 0.0453(19) 0.0459(19) 0.058(2) 0.0055(16) 0.0103(16) 0.0188(15) C68 0.052(2) 0.0490(19) 0.0453(19) 0.0026(15) 0.0104(16) 0.0189(16) C69 0.048(2) 0.056(2) 0.063(2) 0.0012(18) 0.0097(18) 0.0183(17) C70 0.053(2) 0.061(2) 0.070(3) -0.004(2) 0.005(2) 0.0147(19) C71 0.069(3) 0.095(4) 0.083(4) -0.019(3) -0.008(3) 0.013(3) C72 0.0436(18) 0.0471(19) 0.052(2) -0.0003(15) 0.0160(15) 0.0191(15) C73 0.050(2) 0.0444(19) 0.065(2) 0.0026(17) 0.0248(18) 0.0184(16) C74 0.049(2) 0.0421(18) 0.067(2) -0.0032(17) 0.0205(18) 0.0165(15) C75 0.0426(18) 0.0441(18) 0.054(2) -0.0078(15) 0.0117(16) 0.0154(15) C76 0.0408(17) 0.0435(18) 0.0478(19) -0.0046(14) 0.0112(15) 0.0156(14) C77 0.0391(17) 0.0440(18) 0.0475(19) -0.0018(14) 0.0083(14) 0.0176(14) C78 0.0465(19) 0.0466(19) 0.056(2) -0.0110(16) 0.0152(16) 0.0137(15) C79 0.058(2) 0.052(2) 0.065(2) -0.0028(18) 0.0215(19) 0.0197(18) C80 0.064(3) 0.062(2) 0.070(3) -0.009(2) 0.023(2) 0.028(2) C81 0.066(3) 0.087(3) 0.052(2) -0.022(2) 0.015(2) 0.029(2) C82 0.086(3) 0.094(3) 0.046(2) -0.005(2) 0.017(2) 0.043(3) C83 0.063(2) 0.073(3) 0.050(2) -0.0057(19) 0.0103(19) 0.033(2) C84 0.118(4) 0.152(4) 0.108(4) 0.011(4) 0.069(3) 0.056(4) C85 0.179(7) 0.198(8) 0.174(7) -0.001(6) 0.082(6) 0.071(6) C86 0.149(8) 0.192(9) 0.150(8) -0.035(7) 0.077(6) 0.007(7) C87 0.185(7) 0.165(7) 0.164(8) 0.071(7) 0.043(7) 0.013(6) C110 0.0444(18) 0.0427(17) 0.0465(19) 0.0064(14) 0.0140(15) 0.0178(14) S1A 0.0609(6) 0.0536(6) 0.0831(8) -0.0182(5) 0.0204(5) 0.0003(5) S2A 0.0633(6) 0.0627(6) 0.0560(6) -0.0034(4) 0.0135(5) 0.0294(5) S3A 0.0746(8) 0.0787(8) 0.0743(8) -0.0288(6) 0.0276(6) -0.0048(6) O1A 0.057(4) 0.115(7) 0.088(4) -0.024(5) 0.024(3) 0.040(4) O2A 0.113(3) 0.244(6) 0.060(2) 0.016(3) 0.034(2) 0.089(4) N1A 0.0536(18) 0.0514(18) 0.062(2) -0.0063(15) 0.0189(16) 0.0071(15) N2A 0.0577(19) 0.0498(18) 0.062(2) -0.0103(15) 0.0155(16) 0.0106(15) N3A 0.0512(18) 0.0556(18) 0.064(2) -0.0113(15) 0.0120(15) 0.0216(15) N4A 0.0569(19) 0.0523(17) 0.0502(18) -0.0038(14) 0.0137(15) 0.0195(15) N5A 0.068(2) 0.0552(19) 0.061(2) -0.0117(16) 0.0241(18) 0.0101(17) N6A 0.065(2) 0.068(2) 0.059(2) -0.0167(17) 0.0176(17) 0.0136(18) C1 0.055(2) 0.062(2) 0.053(2) -0.0107(18) 0.0140(18) 0.0085(18) C1B 0.122(10) 0.148(11) 0.199(12) -0.033(10) 0.009(9) 0.055(9) C2A 0.116(7) 0.141(8) 0.140(8) -0.017(7) 0.044(6) 0.040(6) C3A 0.080(5) 0.112(5) 0.098(5) -0.019(4) 0.041(4) 0.036(4) C4A 0.118(9) 0.145(10) 0.121(9) 0.038(8) 0.076(7) 0.040(7) C5A 0.055(2) 0.099(3) 0.059(3) -0.010(2) 0.018(2) 0.032(2) C6A 0.055(2) 0.096(3) 0.053(2) -0.025(2) 0.0114(19) 0.026(2) C7A 0.049(2) 0.066(2) 0.049(2) -0.0112(18) 0.0126(17) 0.0187(18) C8A 0.0473(19) 0.054(2) 0.0368(17) -0.0024(15) 0.0113(14) 0.0145(16) C9A 0.051(2) 0.064(2) 0.0415(19) -0.0023(16) 0.0075(16) 0.0152(18) C10A 0.048(2) 0.082(3) 0.057(2) -0.001(2) 0.0087(18) 0.021(2) C11A 0.0462(18) 0.0486(18) 0.0344(16) -0.0024(14) 0.0091(14) 0.0136(15) C12A 0.052(2) 0.0448(18) 0.0427(18) -0.0063(14) 0.0142(15) 0.0130(15) C13A 0.0444(18) 0.0496(19) 0.0403(18) -0.0030(14) 0.0130(14) 0.0113(15) C14A 0.0472(19) 0.0497(19) 0.0348(16) -0.0046(14) 0.0101(14) 0.0138(15) C15A 0.0488(19) 0.0460(18) 0.0375(17) -0.0041(14) 0.0087(14) 0.0124(15) C16A 0.0488(19) 0.0463(18) 0.0384(17) -0.0024(14) 0.0121(15) 0.0096(15) C17A 0.0492(19) 0.0493(19) 0.0412(18) -0.0038(15) 0.0128(15) 0.0142(15) C18A 0.053(2) 0.063(2) 0.0400(19) -0.0129(16) 0.0116(16) 0.0152(18) C19A 0.0464(19) 0.067(2) 0.0421(19) -0.0068(17) 0.0071(15) 0.0196(17) C20A 0.0474(19) 0.0467(18) 0.0436(18) -0.0058(14) 0.0132(15) 0.0149(15) C21A 0.0481(19) 0.0454(18) 0.0469(19) -0.0084(15) 0.0138(16) 0.0102(15) C22A 0.0448(19) 0.056(2) 0.0445(19) -0.0060(16) 0.0097(15) 0.0161(16) C23A 0.0444(19) 0.059(2) 0.049(2) -0.0054(16) 0.0119(16) 0.0178(16) C24A 0.047(2) 0.056(2) 0.049(2) -0.0080(16) 0.0155(16) 0.0146(16) C25A 0.049(2) 0.065(2) 0.049(2) -0.0200(18) 0.0131(17) 0.0109(18) C26A 0.0449(19) 0.064(2) 0.051(2) -0.0142(18) 0.0134(16) 0.0105(17) C27A 0.045(2) 0.077(3) 0.054(2) -0.0268(18) 0.0142(17) 0.0104(18) C28A 0.0488(19) 0.0473(19) 0.0454(19) -0.0107(15) 0.0134(15) 0.0088(15) C29A 0.0446(18) 0.0500(19) 0.0447(19) -0.0087(15) 0.0113(15) 0.0119(15) C30A 0.059(2) 0.066(3) 0.058(2) -0.012(2) 0.0151(19) 0.014(2) C31A 0.056(3) 0.094(4) 0.065(3) 0.006(2) 0.011(2) 0.015(2) C32A 0.078(3) 0.084(3) 0.074(3) -0.007(3) 0.008(3) 0.007(3) C33A 0.075(3) 0.077(3) 0.109(5) 0.004(3) 0.014(3) 0.018(3) C34A 0.117(6) 0.074(4) 0.128(6) 0.014(4) 0.005(5) 0.010(4) C35A 0.130(7) 0.078(4) 0.190(9) 0.039(5) -0.023(6) 0.013(4) C36A 0.051(2) 0.073(3) 0.062(2) -0.0186(19) -0.0002(19) 0.023(2) C37A 0.082(3) 0.103(4) 0.067(3) 0.006(3) 0.024(3) 0.036(3) C38A 0.064(3) 0.093(4) 0.099(4) 0.012(3) 0.013(3) 0.023(3) C39A 0.127(6) 0.122(6) 0.084(4) 0.022(4) 0.024(4) 0.044(5) C40A 0.111(6) 0.190(10) 0.137(8) 0.032(7) 0.014(6) -0.032(7) C41A 0.167(9) 0.228(12) 0.083(5) -0.022(6) 0.019(5) -0.094(9) C42A 0.0438(19) 0.054(2) 0.051(2) -0.0107(16) 0.0148(16) 0.0125(16) C43A 0.057(2) 0.067(2) 0.048(2) 0.0001(18) 0.0185(18) 0.0212(19) C44A 0.053(2) 0.058(2) 0.057(2) 0.0001(18) 0.0193(18) 0.0233(18) C45A 0.0475(19) 0.0447(18) 0.050(2) -0.0067(15) 0.0147(16) 0.0122(15) C46A 0.0451(19) 0.0432(18) 0.052(2) -0.0094(15) 0.0122(16) 0.0113(15) C47A 0.0427(18) 0.0494(19) 0.052(2) -0.0115(16) 0.0106(16) 0.0113(15) C48A 0.0476(19) 0.0432(18) 0.050(2) -0.0032(15) 0.0168(16) 0.0152(15) C49A 0.0498(19) 0.0472(18) 0.0418(18) -0.0044(14) 0.0123(15) 0.0166(15) C50A 0.0440(18) 0.0439(18) 0.0463(19) -0.0022(14) 0.0101(15) 0.0168(14) C51A 0.0456(18) 0.0374(16) 0.0459(19) -0.0022(13) 0.0129(15) 0.0154(14) C52A 0.0487(19) 0.0381(16) 0.0458(18) -0.0011(14) 0.0126(15) 0.0200(14) C53A 0.050(2) 0.0461(18) 0.0463(19) -0.0016(15) 0.0106(16) 0.0226(16) C54A 0.049(2) 0.0489(19) 0.051(2) -0.0016(15) 0.0151(16) 0.0225(16) C55A 0.053(2) 0.0410(17) 0.050(2) -0.0016(14) 0.0158(16) 0.0219(15) C56A 0.0495(19) 0.0473(19) 0.0434(18) -0.0039(15) 0.0092(15) 0.0197(15) C57A 0.0469(19) 0.0418(17) 0.0465(19) -0.0026(14) 0.0128(15) 0.0158(14) C58A 0.048(2) 0.053(2) 0.0449(19) -0.0054(15) 0.0139(16) 0.0155(16) C59A 0.0451(18) 0.0418(17) 0.0480(19) -0.0038(14) 0.0141(15) 0.0136(14) C60A 0.0456(19) 0.0463(18) 0.050(2) -0.0050(15) 0.0139(16) 0.0147(15) C61A 0.050(2) 0.065(2) 0.051(2) -0.0002(18) 0.0130(17) 0.0270(18) C62A 0.058(2) 0.058(2) 0.070(3) 0.008(2) 0.014(2) 0.0198(19) C63A 0.069(3) 0.081(4) 0.151(6) 0.040(4) 0.019(4) 0.026(3) C64A 0.093(4) 0.132(6) 0.105(5) -0.017(4) 0.009(4) 0.053(4) C65A 0.120(6) 0.119(6) 0.100(5) -0.003(4) 0.009(4) 0.006(5) C66A 0.131(7) 0.121(6) 0.162(8) 0.029(6) 0.038(6) 0.055(5) C67A 0.073(3) 0.066(3) 0.064(3) -0.007(2) 0.014(2) 0.006(2) C68A 0.083(3) 0.073(3) 0.079(3) -0.007(3) 0.020(3) -0.002(3) C69A 0.101(4) 0.084(4) 0.075(3) -0.002(3) 0.010(3) -0.013(3) C70A 0.115(5) 0.085(4) 0.086(4) -0.001(3) 0.022(4) -0.017(4) C71A 0.112(5) 0.100(5) 0.091(4) -0.018(4) 0.016(4) -0.019(4) C72A 0.054(2) 0.0428(18) 0.0472(19) -0.0005(14) 0.0144(16) 0.0251(16) C73A 0.050(2) 0.0473(19) 0.052(2) -0.0048(15) 0.0127(16) 0.0215(16) C74A 0.049(2) 0.051(2) 0.053(2) -0.0042(16) 0.0145(16) 0.0183(16) C75A 0.053(2) 0.053(2) 0.051(2) 0.0033(16) 0.0168(17) 0.0255(17) C76A 0.059(2) 0.055(2) 0.045(2) -0.0058(16) 0.0134(17) 0.0225(18) C77A 0.054(2) 0.0449(19) 0.051(2) -0.0026(15) 0.0172(17) 0.0195(16) C78A 0.062(2) 0.058(2) 0.050(2) 0.0026(17) 0.0185(18) 0.0252(19) C79A 0.064(2) 0.064(2) 0.052(2) -0.0025(18) 0.0210(19) 0.023(2) C80A 0.071(3) 0.098(4) 0.056(3) 0.010(2) 0.027(2) 0.041(3) C81A 0.097(4) 0.152(6) 0.055(3) 0.023(3) 0.033(3) 0.067(4) C82A 0.091(4) 0.170(6) 0.047(3) 0.017(3) 0.014(2) 0.073(4) C83A 0.068(3) 0.107(4) 0.053(2) 0.010(2) 0.014(2) 0.045(3) C84A 0.153(6) 0.190(7) 0.116(5) -0.019(5) 0.046(5) 0.064(5) C85A 0.165(7) 0.211(8) 0.123(6) -0.025(6) 0.064(5) 0.017(6) C86A 0.172(9) 0.217(11) 0.143(8) -0.044(8) 0.012(7) 0.034(8) C87A 0.157(7) 0.118(6) 0.110(5) -0.028(4) 0.038(5) 0.021(5) C88A 0.077(8) 0.105(8) 0.093(8) 0.019(7) 0.022(6) 0.018(6) Cl3A 0.159(6) 0.319(11) 0.144(6) 0.023(7) -0.049(5) 0.063(7) Cl2A 0.065(2) 0.121(3) 0.097(3) 0.019(2) 0.0242(18) 0.019(2) Cl1A 0.120(4) 0.097(3) 0.274(8) 0.002(4) 0.069(5) -0.002(3) O1B 0.064(6) 0.080(7) 0.098(6) -0.009(5) 0.027(4) 0.027(5) C3B 0.085(6) 0.116(7) 0.119(7) -0.016(6) 0.048(5) 0.020(5) C4B 0.151(14) 0.136(13) 0.196(16) -0.027(12) 0.066(13) 0.056(12) C2B 0.121(8) 0.144(9) 0.156(9) -0.009(7) 0.048(7) 0.031(7) C1C 0.163(14) 0.134(13) 0.187(15) -0.029(12) 0.034(12) 0.037(12) C91 0.128(12) 0.092(10) 0.157(13) 0.002(10) -0.027(11) 0.018(9) C92 0.140(14) 0.163(14) 0.191(15) 0.027(13) 0.025(12) 0.018(12) C93 0.089(7) 0.081(7) 0.083(7) 0.008(6) 0.033(5) 0.010(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables 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' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 Cl1 C88 Cl2 114.3(7) . . ? Cl1 C88 Cl3 110.8(7) . . ? Cl1 C88 H88 107.3 . . ? Cl2 C88 H88 107.3 . . ? Cl3 C88 Cl2 109.6(6) . . ? Cl3 C88 H88 107.3 . . ? Cl4 C89 Cl5 114.8(7) . . ? Cl4 C89 H89 94.0 . . ? Cl5 C89 H89 94.0 . . ? Cl6 C89 Cl4 124.5(8) . . ? Cl6 C89 Cl5 119.2(7) . . ? Cl6 C89 H89 94.0 . . ? Cl7 C90 Cl8 110.3(3) . . ? Cl7 C90 Cl9 111.4(3) . . ? Cl7 C90 H90 107.9 . . ? Cl8 C90 Cl9 111.3(3) . . ? Cl8 C90 H90 107.9 . . ? Cl9 C90 H90 107.9 . . ? N1 S1 N2 101.26(17) . . ? N3 S2 N4 100.97(15) . . ? N6 S3 N5 100.99(17) . . ? C5 O1 C3 121.1(5) . . ? C81 O2 C84 112.3(4) . . ? C16 N1 S1 106.8(2) . . ? C15 N2 S1 106.9(2) . . ? C47 N3 S2 106.5(2) . . ? C46 N4 S2 106.9(2) . . ? C77 N5 S3 106.4(2) . . ? C76 N6 S3 106.9(2) . . ? H1AA C1A H1AB 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C2 C1A H1AA 109.5 . . ? C2 C1A H1AB 109.5 . . ? C2 C1A H1AC 109.5 . . ? C1A C2 H2A 111.0 . . ? C1A C2 H2B 111.0 . . ? H2A C2 H2B 109.0 . . ? C3 C2 C1A 103.6(9) . . ? C3 C2 H2A 111.0 . . ? C3 C2 H2B 111.0 . . ? O1 C3 C2 109.2(8) . . ? O1 C3 H3AA 117.5 . . ? O1 C3 H3BB 96.6 . . ? O1 C3 C4 103.0(8) . . ? O1 C3 C92 114.1(13) . . ? O1 C3 C93 105.8(7) . . ? C2 C3 H3AA 117.5 . . ? C2 C3 C4 87.6(11) . . ? C4 C3 H3AA 117.5 . . ? C92 C3 H3BB 96.6 . . ? C93 C3 H3BB 96.6 . . ? C93 C3 C92 136.0(13) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 O1 126.5(5) . . ? C10 C5 O1 115.0(4) . . ? C10 C5 C6 118.3(4) . . ? C5 C6 H6 119.8 . . ? C5 C6 C7 120.4(4) . . ? C7 C6 H6 119.8 . . ? C6 C7 H7 119.1 . . ? C8 C7 C6 121.8(4) . . ? C8 C7 H7 119.1 . . ? C7 C8 C9 116.9(3) . . ? C7 C8 C11 121.2(3) . . ? C9 C8 C11 121.9(4) . . ? C8 C9 H9 119.8 . . ? C10 C9 C8 120.4(4) . . ? C10 C9 H9 119.8 . . ? C5 C10 C9 122.1(5) . . ? C5 C10 H10 119.0 . . ? C9 C10 H10 119.0 . . ? C12 C11 C8 122.2(3) . . ? C12 C11 C16 114.6(3) . . ? C16 C11 C8 123.2(3) . . ? C11 C12 H12 118.1 . . ? C11 C12 C13 123.8(4) . . ? C13 C12 H12 118.1 . . ? C12 C13 H13 117.9 . . ? C14 C13 C12 124.1(3) . . ? C14 C13 H13 117.9 . . ? C13 C14 C15 114.6(3) . . ? C13 C14 C17 122.2(3) . . ? C15 C14 C17 123.2(3) . . ? N2 C15 C14 126.1(3) . . ? N2 C15 C16 112.3(3) . . ? C14 C15 C16 121.6(3) . . ? N1 C16 C11 126.1(3) . . ? N1 C16 C15 112.7(3) . . ? C11 C16 C15 121.1(3) . . ? C18 C17 C14 119.1(3) . . ? C18 C17 C29 118.9(3) . . ? C29 C17 C14 122.0(3) . . ? C17 C18 H18 119.1 . . ? C19 C18 C17 121.8(3) . . ? C19 C18 H18 119.1 . . ? C18 C19 H19 120.7 . . ? C18 C19 C20 118.6(3) . . ? C20 C19 H19 120.7 . . ? C19 C20 C21 130.7(3) . . ? C19 C20 C28 120.8(3) . . ? C28 C20 C21 108.6(3) . . ? C22 C21 C20 130.1(3) . . ? C22 C21 C26 121.0(3) . . ? C26 C21 C20 108.9(3) . . ? C21 C22 H22 120.7 . . ? C23 C22 C21 118.5(3) . . ? C23 C22 H22 120.7 . . ? C22 C23 H23 119.3 . . ? C22 C23 C24 121.4(3) . . ? C24 C23 H23 119.3 . . ? C23 C24 C25 119.2(3) . . ? C23 C24 C42 118.5(3) . . ? C25 C24 C42 122.3(3) . . ? C24 C25 H25 120.4 . . ? C26 C25 C24 119.2(3) . . ? C26 C25 H25 120.4 . . ? C21 C26 C27 110.7(3) . . ? C25 C26 C21 120.5(3) . . ? C25 C26 C27 128.8(3) . . ? C26 C27 C36 112.8(3) . . ? C28 C27 C26 100.6(3) . . ? C28 C27 C30 113.0(3) . . ? C28 C27 C36 107.8(3) . . ? C30 C27 C26 108.4(3) . . ? C30 C27 C36 113.5(3) . . ? C20 C28 C27 111.2(3) . . ? C29 C28 C20 120.1(3) . . ? C29 C28 C27 128.6(3) . . ? C17 C29 H29 120.1 . . ? C28 C29 C17 119.8(3) . . ? C28 C29 H29 120.1 . . ? C27 C30 H30C 108.1 . . ? C27 C30 H30D 108.1 . . ? H30C C30 H30D 107.3 . . ? C31 C30 C27 116.9(3) . . ? C31 C30 H30C 108.1 . . ? C31 C30 H30D 108.1 . . ? C30 C31 H31C 108.7 . . ? C30 C31 H31D 108.7 . . ? H31C C31 H31D 107.6 . . ? C32 C31 C30 114.2(4) . . ? C32 C31 H31C 108.7 . . ? C32 C31 H31D 108.7 . . ? C31 C32 H32C 109.4 . . ? C31 C32 H32D 109.4 . . ? C31 C32 C33 111.2(5) . . ? H32C C32 H32D 108.0 . . ? C33 C32 H32C 109.4 . . ? C33 C32 H32D 109.4 . . ? C32 C33 H33C 108.7 . . ? C32 C33 H33D 108.7 . . ? H33C C33 H33D 107.6 . . ? C34 C33 C32 114.2(7) . . ? C34 C33 H33C 108.7 . . ? C34 C33 H33D 108.7 . . ? C33 C34 H34C 110.1 . . ? C33 C34 H34D 110.1 . . ? C33 C34 C35 107.9(8) . . ? H34C C34 H34D 108.4 . . ? C35 C34 H34C 110.1 . . ? C35 C34 H34D 110.1 . . ? C34 C35 H35D 109.5 . . ? C34 C35 H35E 109.5 . . ? C34 C35 H35F 109.5 . . ? H35D C35 H35E 109.5 . . ? H35D C35 H35F 109.5 . . ? H35E C35 H35F 109.5 . . ? C27 C36 H36C 107.5 . . ? C27 C36 H36D 107.5 . . ? H36C C36 H36D 107.0 . . ? C37 C36 C27 119.2(3) . . ? C37 C36 H36C 107.5 . . ? C37 C36 H36D 107.5 . . ? C36 C37 H37C 109.3 . . ? C36 C37 H37D 109.3 . . ? H37C C37 H37D 108.0 . . ? C38 C37 C36 111.4(4) . . ? C38 C37 H37C 109.3 . . ? C38 C37 H37D 109.3 . . ? C37 C38 H38C 108.4 . . ? C37 C38 H38D 108.4 . . ? H38C C38 H38D 107.5 . . ? C39 C38 C37 115.4(4) . . ? C39 C38 H38C 108.4 . . ? C39 C38 H38D 108.4 . . ? C38 C39 H39C 109.0 . . ? C38 C39 H39D 109.0 . . ? C38 C39 C40 113.1(4) . . ? H39C C39 H39D 107.8 . . ? C40 C39 H39C 109.0 . . ? C40 C39 H39D 109.0 . . ? C39 C40 H40C 109.2 . . ? C39 C40 H40D 109.2 . . ? C39 C40 C41 112.2(5) . . ? H40C C40 H40D 107.9 . . ? C41 C40 H40C 109.2 . . ? C41 C40 H40D 109.2 . . ? C40 C41 H41D 109.5 . . ? C40 C41 H41E 109.5 . . ? C40 C41 H41F 109.5 . . ? H41D C41 H41E 109.5 . . ? H41D C41 H41F 109.5 . . ? H41E C41 H41F 109.5 . . ? C43 C42 C24 120.3(3) . . ? C43 C42 C47 114.8(3) . . ? C47 C42 C24 125.0(3) . . ? C42 C43 H43 118.2 . . ? C42 C43 C44 123.6(4) . . ? C44 C43 H43 118.2 . . ? C43 C44 H44 117.9 . . ? C45 C44 C43 124.1(3) . . ? C45 C44 H44 117.9 . . ? C44 C45 C46 114.6(3) . . ? C44 C45 C48 120.8(3) . . ? C46 C45 C48 124.6(3) . . ? N4 C46 C45 126.2(3) . . ? N4 C46 C47 112.9(3) . . ? C45 C46 C47 120.9(3) . . ? N3 C47 C42 125.4(3) . . ? N3 C47 C46 112.7(3) . . ? C42 C47 C46 121.8(3) . . ? C49 C48 C45 118.3(3) . . ? C60 C48 C45 122.9(3) . . ? C60 C48 C49 118.8(3) . . ? C48 C49 H49 119.1 . . ? C50 C49 C48 121.8(3) . . ? C50 C49 H49 119.1 . . ? C49 C50 H50 120.8 . . ? C51 C50 C49 118.4(3) . . ? C51 C50 H50 120.8 . . ? C50 C51 C52 131.0(3) . . ? C50 C51 C59 120.9(3) . . ? C59 C51 C52 108.1(3) . . ? C53 C52 C51 131.1(3) . . ? C53 C52 C57 120.0(3) . . ? C57 C52 C51 108.8(3) . . ? C52 C53 H53 120.6 . . ? C54 C53 C52 118.8(3) . . ? C54 C53 H53 120.6 . . ? C53 C54 H54 119.0 . . ? C53 C54 C55 122.1(3) . . ? C55 C54 H54 119.0 . . ? C54 C55 C56 118.6(3) . . ? C54 C55 C72 119.4(3) . . ? C56 C55 C72 122.0(3) . . ? C55 C56 H56 120.2 . . ? C57 C56 C55 119.6(3) . . ? C57 C56 H56 120.2 . . ? C52 C57 C58 110.4(3) . . ? C56 C57 C52 120.9(3) . . ? C56 C57 C58 128.7(3) . . ? C57 C58 C61 112.7(3) . . ? C57 C58 C110 111.3(3) . . ? C59 C58 C57 101.3(3) . . ? C59 C58 C61 113.1(3) . . ? C59 C58 C110 109.0(3) . . ? C61 C58 C110 109.3(3) . . ? C51 C59 C58 111.2(3) . . ? C60 C59 C51 120.4(3) . . ? C60 C59 C58 128.3(3) . . ? C48 C60 H60 120.2 . . ? C59 C60 C48 119.6(3) . . ? C59 C60 H60 120.2 . . ? C58 C61 H61C 108.4 . . ? C58 C61 H61D 108.4 . . ? H61C C61 H61D 107.5 . . ? C62 C61 C58 115.3(3) . . ? C62 C61 H61C 108.4 . . ? C62 C61 H61D 108.4 . . ? C61 C62 H62C 108.7 . . ? C61 C62 H62D 108.7 . . ? C61 C62 C63 114.2(3) . . ? H62C C62 H62D 107.6 . . ? C63 C62 H62C 108.7 . . ? C63 C62 H62D 108.7 . . ? C62 C63 H63C 109.0 . . ? C62 C63 H63D 109.0 . . ? C62 C63 C64 113.1(4) . . ? H63C C63 H63D 107.8 . . ? C64 C63 H63C 109.0 . . ? C64 C63 H63D 109.0 . . ? C63 C64 H64C 108.3 . . ? C63 C64 H64D 108.3 . . ? H64C C64 H64D 107.4 . . ? C65 C64 C63 115.7(4) . . ? C65 C64 H64C 108.3 . . ? C65 C64 H64D 108.3 . . ? C64 C65 H65C 109.3 . . ? C64 C65 H65D 109.3 . . ? C64 C65 C66 111.7(5) . . ? H65C C65 H65D 107.9 . . ? C66 C65 H65C 109.3 . . ? C66 C65 H65D 109.3 . . ? C65 C66 H66D 109.5 . . ? C65 C66 H66E 109.5 . . ? C65 C66 H66F 109.5 . . ? H66D C66 H66E 109.5 . . ? H66D C66 H66F 109.5 . . ? H66E C66 H66F 109.5 . . ? H67C C67 H67D 107.6 . . ? C68 C67 H67C 108.6 . . ? C68 C67 H67D 108.6 . . ? C68 C67 C110 114.6(3) . . ? C110 C67 H67C 108.6 . . ? C110 C67 H67D 108.6 . . ? C67 C68 H68C 108.7 . . ? C67 C68 H68D 108.7 . . ? H68C C68 H68D 107.6 . . ? C69 C68 C67 114.2(3) . . ? C69 C68 H68C 108.7 . . ? C69 C68 H68D 108.7 . . ? C68 C69 H69C 108.5 . . ? C68 C69 H69D 108.5 . . ? H69C C69 H69D 107.5 . . ? C70 C69 C68 115.1(3) . . ? C70 C69 H69C 108.5 . . ? C70 C69 H69D 108.5 . . ? C69 C70 H70C 108.9 . . ? C69 C70 H70D 108.9 . . ? C69 C70 C71 113.6(4) . . ? H70C C70 H70D 107.7 . . ? C71 C70 H70C 108.9 . . ? C71 C70 H70D 108.9 . . ? C70 C71 H71D 109.5 . . ? C70 C71 H71E 109.5 . . ? C70 C71 H71F 109.5 . . ? H71D C71 H71E 109.5 . . ? H71D C71 H71F 109.5 . . ? H71E C71 H71F 109.5 . . ? C73 C72 C55 120.6(3) . . ? C73 C72 C77 114.7(3) . . ? C77 C72 C55 124.7(3) . . ? C72 C73 H73 118.1 . . ? C72 C73 C74 123.7(4) . . ? C74 C73 H73 118.1 . . ? C73 C74 H74 117.9 . . ? C75 C74 C73 124.2(3) . . ? C75 C74 H74 117.9 . . ? C74 C75 C76 114.6(3) . . ? C74 C75 C78 122.3(3) . . ? C76 C75 C78 123.1(3) . . ? N6 C76 C75 125.5(3) . . ? N6 C76 C77 113.1(3) . . ? C75 C76 C77 121.3(3) . . ? N5 C77 C72 126.0(3) . . ? N5 C77 C76 112.6(3) . . ? C72 C77 C76 121.5(3) . . ? C79 C78 C75 119.4(4) . . ? C83 C78 C75 123.0(3) . . ? C83 C78 C79 117.6(3) . . ? C78 C79 H79 119.5 . . ? C80 C79 C78 121.0(4) . . ? C80 C79 H79 119.5 . . ? C79 C80 H80 119.9 . . ? C81 C80 C79 120.3(4) . . ? C81 C80 H80 119.9 . . ? O2 C81 C80 122.2(4) . . ? O2 C81 C82 118.5(4) . . ? C82 C81 C80 119.1(4) . . ? C81 C82 H82 119.6 . . ? C81 C82 C83 120.9(5) . . ? C83 C82 H82 119.6 . . ? C78 C83 H83 119.4 . . ? C82 C83 C78 121.2(4) . . ? C82 C83 H83 119.4 . . ? O2 C84 H84 113.6 . . ? O2 C84 C87 112.5(7) . . ? C85 C84 O2 107.0(7) . . ? C85 C84 H84 113.6 . . ? C85 C84 C87 95.0(8) . . ? C87 C84 H84 113.6 . . ? C84 C85 H85C 111.8 . . ? C84 C85 H85D 111.8 . . ? H85C C85 H85D 109.5 . . ? C86 C85 C84 100.0(8) . . ? C86 C85 H85C 111.8 . . ? C86 C85 H85D 111.8 . . ? C85 C86 H86D 109.5 . . ? C85 C86 H86E 109.5 . . ? C85 C86 H86F 109.5 . . ? H86D C86 H86E 109.5 . . ? H86D C86 H86F 109.5 . . ? H86E C86 H86F 109.5 . . ? C84 C87 H87D 109.5 . . ? C84 C87 H87E 109.5 . . ? C84 C87 H87F 109.5 . . ? H87D C87 H87E 109.5 . . ? H87D C87 H87F 109.5 . . ? H87E C87 H87F 109.5 . . ? C58 C110 H11A 108.5 . . ? C58 C110 H11B 108.5 . . ? C67 C110 C58 115.1(3) . . ? C67 C110 H11A 108.5 . . ? C67 C110 H11B 108.5 . . ? H11A C110 H11B 107.5 . . ? N1A S1A N2A 101.21(17) . . ? N3A S2A N4A 101.27(17) . . ? N6A S3A N5A 101.2(2) . . ? C5A O1A C3A 121.3(9) . . ? C81A O2A C84A 122.8(6) . . ? C16A N1A S1A 106.6(3) . . ? C15A N2A S1A 106.2(3) . . ? C47A N3A S2A 106.2(3) . . ? C46A N4A S2A 106.6(2) . . ? C77A N5A S3A 106.5(3) . . ? C76A N6A S3A 106.6(3) . . ? H1A C1 H1B 107.4 . . ? C58A C1 H1A 108.3 . . ? C58A C1 H1B 108.3 . . ? C67A C1 H1A 108.3 . . ? C67A C1 H1B 108.3 . . ? C67A C1 C58A 116.1(4) . . ? H1BA C1B H1BB 109.5 . . ? H1BA C1B H1BC 109.5 . . ? H1BB C1B H1BC 109.5 . . ? C2A C1B H1BA 109.5 . . ? C2A C1B H1BB 109.5 . . ? C2A C1B H1BC 109.5 . . ? C1B C2A H2AA 110.0 . . ? C1B C2A H2AB 110.0 . . ? C1B C2A C3A 108.6(10) . . ? H2AA C2A H2AB 108.3 . . ? C3A C2A H2AA 110.0 . . ? C3A C2A H2AB 110.0 . . ? O1A C3A C2A 104.2(10) . . ? O1A C3A H3A 110.6 . . ? C2A C3A H3A 110.6 . . ? C4A C3A O1A 114.1(11) . . ? C4A C3A C2A 106.4(11) . . ? C4A C3A H3A 110.6 . . ? C3A C4A H4AA 109.5 . . ? C3A C4A H4AB 109.5 . . ? C3A C4A H4AC 109.5 . . ? H4AA C4A H4AB 109.5 . . ? H4AA C4A H4AC 109.5 . . ? H4AB C4A H4AC 109.5 . . ? O1A C5A C6A 124.8(6) . . ? O1A C5A C10A 114.5(6) . . ? C6A C5A C10A 120.7(4) . . ? C6A C5A O1B 112.6(8) . . ? C10A C5A O1B 125.0(8) . . ? C5A C6A H6A 120.3 . . ? C5A C6A C7A 119.3(4) . . ? C7A C6A H6A 120.3 . . ? C6A C7A H7A 119.4 . . ? C6A C7A C8A 121.2(4) . . ? C8A C7A H7A 119.4 . . ? C7A C8A C11A 119.8(3) . . ? C9A C8A C7A 118.3(3) . . ? C9A C8A C11A 121.8(3) . . ? C8A C9A H9A 119.5 . . ? C10A C9A C8A 121.0(4) . . ? C10A C9A H9A 119.5 . . ? C5A C10A C9A 119.6(4) . . ? C5A C10A H10A 120.2 . . ? C9A C10A H10A 120.2 . . ? C12A C11A C8A 122.0(3) . . ? C12A C11A C16A 115.4(3) . . ? C16A C11A C8A 122.6(3) . . ? C11A C12A H12A 118.3 . . ? C11A C12A C13A 123.4(3) . . ? C13A C12A H12A 118.3 . . ? C12A C13A H13A 118.5 . . ? C14A C13A C12A 123.1(3) . . ? C14A C13A H13A 118.5 . . ? C13A C14A C15A 115.6(3) . . ? C13A C14A C17A 120.9(3) . . ? C15A C14A C17A 123.5(3) . . ? N2A C15A C14A 125.9(3) . . ? N2A C15A C16A 113.1(3) . . ? C14A C15A C16A 121.0(3) . . ? N1A C16A C11A 125.6(3) . . ? N1A C16A C15A 112.8(3) . . ? C11A C16A C15A 121.5(3) . . ? C18A C17A C14A 119.0(3) . . ? C29A C17A C14A 122.2(3) . . ? C29A C17A C18A 118.7(3) . . ? C17A C18A H18A 119.1 . . ? C19A C18A C17A 121.9(3) . . ? C19A C18A H18A 119.1 . . ? C18A C19A H19A 120.7 . . ? C18A C19A C20A 118.6(4) . . ? C20A C19A H19A 120.7 . . ? C19A C20A C21A 131.1(3) . . ? C19A C20A C28A 120.6(3) . . ? C28A C20A C21A 108.3(3) . . ? C22A C21A C20A 130.6(3) . . ? C22A C21A C26A 120.5(3) . . ? C26A C21A C20A 108.9(3) . . ? C21A C22A H22A 120.7 . . ? C23A C22A C21A 118.6(3) . . ? C23A C22A H22A 120.7 . . ? C22A C23A H23A 119.4 . . ? C22A C23A C24A 121.2(3) . . ? C24A C23A H23A 119.4 . . ? C23A C24A C42A 120.0(3) . . ? C25A C24A C23A 119.9(3) . . ? C25A C24A C42A 120.1(3) . . ? C24A C25A H25A 120.2 . . ? C26A C25A C24A 119.6(4) . . ? C26A C25A H25A 120.2 . . ? C21A C26A C27A 110.9(3) . . ? C25A C26A C21A 120.2(4) . . ? C25A C26A C27A 128.9(4) . . ? C26A C27A C36A 108.8(4) . . ? C28A C27A C26A 100.4(3) . . ? C28A C27A C36A 107.3(3) . . ? C30A C27A C26A 114.1(4) . . ? C30A C27A C28A 116.2(4) . . ? C30A C27A C36A 109.4(4) . . ? C20A C28A C27A 111.4(3) . . ? C29A C28A C20A 120.4(3) . . ? C29A C28A C27A 128.1(3) . . ? C17A C29A H29A 120.1 . . ? C28A C29A C17A 119.8(3) . . ? C28A C29A H29A 120.1 . . ? C27A C30A H30A 108.7 . . ? C27A C30A H30B 108.7 . . ? H30A C30A H30B 107.6 . . ? C31A C30A C27A 114.3(4) . . ? C31A C30A H30A 108.7 . . ? C31A C30A H30B 108.7 . . ? C30A C31A H31A 109.1 . . ? C30A C31A H31B 109.1 . . ? C30A C31A C32A 112.6(4) . . ? H31A C31A H31B 107.8 . . ? C32A C31A H31A 109.1 . . ? C32A C31A H31B 109.1 . . ? C31A C32A H32A 107.9 . . ? C31A C32A H32B 107.9 . . ? H32A C32A H32B 107.2 . . ? C33A C32A C31A 117.7(5) . . ? C33A C32A H32A 107.9 . . ? C33A C32A H32B 107.9 . . ? C32A C33A H33A 108.6 . . ? C32A C33A H33B 108.6 . . ? C32A C33A C34A 114.7(5) . . ? H33A C33A H33B 107.6 . . ? C34A C33A H33A 108.6 . . ? C34A C33A H33B 108.6 . . ? C33A C34A H34A 108.9 . . ? C33A C34A H34B 108.9 . . ? H34A C34A H34B 107.7 . . ? C35A C34A C33A 113.5(7) . . ? C35A C34A H34A 108.9 . . ? C35A C34A H34B 108.9 . . ? C34A C35A H35A 109.5 . . ? C34A C35A H35B 109.5 . . ? C34A C35A H35C 109.5 . . ? H35A C35A H35B 109.5 . . ? H35A C35A H35C 109.5 . . ? H35B C35A H35C 109.5 . . ? C27A C36A H36A 107.9 . . ? C27A C36A H36B 107.9 . . ? H36A C36A H36B 107.2 . . ? C37A C36A C27A 117.8(4) . . ? C37A C36A H36A 107.9 . . ? C37A C36A H36B 107.9 . . ? C36A C37A H37A 109.1 . . ? C36A C37A H37B 109.1 . . ? C36A C37A C38A 112.4(5) . . ? H37A C37A H37B 107.8 . . ? C38A C37A H37A 109.1 . . ? C38A C37A H37B 109.1 . . ? C37A C38A H38A 108.1 . . ? C37A C38A H38B 108.1 . . ? C37A C38A C39A 117.0(5) . . ? H38A C38A H38B 107.3 . . ? C39A C38A H38A 108.1 . . ? C39A C38A H38B 108.1 . . ? C38A C39A H39A 108.3 . . ? C38A C39A H39B 108.3 . . ? H39A C39A H39B 107.4 . . ? C40A C39A C38A 116.0(8) . . ? C40A C39A H39A 108.3 . . ? C40A C39A H39B 108.3 . . ? C39A C40A H40A 108.5 . . ? C39A C40A H40B 108.5 . . ? C39A C40A C41A 115.0(8) . . ? H40A C40A H40B 107.5 . . ? C41A C40A H40A 108.5 . . ? C41A C40A H40B 108.5 . . ? C40A C41A H41A 109.5 . . ? C40A C41A H41B 109.5 . . ? C40A C41A H41C 109.5 . . ? H41A C41A H41B 109.5 . . ? H41A C41A H41C 109.5 . . ? H41B C41A H41C 109.5 . . ? C43A C42A C24A 122.7(4) . . ? C43A C42A C47A 115.0(3) . . ? C47A C42A C24A 122.3(3) . . ? C42A C43A H43A 118.4 . . ? C42A C43A C44A 123.2(4) . . ? C44A C43A H43A 118.4 . . ? C43A C44A H44A 117.9 . . ? C45A C44A C43A 124.1(4) . . ? C45A C44A H44A 117.9 . . ? C44A C45A C46A 115.1(3) . . ? C44A C45A C48A 122.5(3) . . ? C46A C45A C48A 122.4(3) . . ? N4A C46A C45A 126.3(3) . . ? N4A C46A C47A 112.8(3) . . ? C47A C46A C45A 120.8(3) . . ? N3A C47A C42A 125.1(3) . . ? N3A C47A C46A 113.1(3) . . ? C42A C47A C46A 121.7(3) . . ? C49A C48A C45A 118.0(3) . . ? C60A C48A C45A 123.0(3) . . ? C60A C48A C49A 119.0(3) . . ? C48A C49A H49A 119.5 . . ? C50A C49A C48A 121.0(3) . . ? C50A C49A H49A 119.5 . . ? C49A C50A H50A 120.3 . . ? C51A C50A C49A 119.3(3) . . ? C51A C50A H50A 120.3 . . ? C50A C51A C52A 131.3(3) . . ? C50A C51A C59A 120.7(3) . . ? C59A C51A C52A 107.9(3) . . ? C53A C52A C51A 130.3(3) . . ? C53A C52A C57A 120.6(3) . . ? C57A C52A C51A 109.1(3) . . ? C52A C53A H53A 120.6 . . ? C54A C53A C52A 118.9(3) . . ? C54A C53A H53A 120.6 . . ? C53A C54A H54A 119.3 . . ? C53A C54A C55A 121.4(3) . . ? C55A C54A H54A 119.3 . . ? C54A C55A C56A 119.2(3) . . ? C54A C55A C72A 118.6(3) . . ? C56A C55A C72A 122.1(3) . . ? C55A C56A H56A 120.2 . . ? C57A C56A C55A 119.6(3) . . ? C57A C56A H56A 120.2 . . ? C52A C57A C58A 110.8(3) . . ? C56A C57A C52A 120.4(3) . . ? C56A C57A C58A 128.6(3) . . ? C1 C58A C61A 108.5(3) . . ? C57A C58A C1 112.9(3) . . ? C57A C58A C61A 110.9(3) . . ? C59A C58A C1 111.9(3) . . ? C59A C58A C57A 101.1(3) . . ? C59A C58A C61A 111.4(3) . . ? C51A C59A C58A 111.0(3) . . ? C60A C59A C51A 119.4(3) . . ? C60A C59A C58A 129.6(3) . . ? C48A C60A H60A 119.7 . . ? C59A C60A C48A 120.7(3) . . ? C59A C60A H60A 119.7 . . ? C58A C61A H61A 108.4 . . ? C58A C61A H61B 108.4 . . ? H61A C61A H61B 107.5 . . ? C62A C61A C58A 115.4(3) . . ? C62A C61A H61A 108.4 . . ? C62A C61A H61B 108.4 . . ? C61A C62A H62A 108.4 . . ? C61A C62A H62B 108.4 . . ? H62A C62A H62B 107.5 . . ? C63A C62A C61A 115.4(4) . . ? C63A C62A H62A 108.4 . . ? C63A C62A H62B 108.4 . . ? C62A C63A H63A 109.5 . . ? C62A C63A H63B 109.5 . . ? C62A C63A C64A 110.6(5) . . ? H63A C63A H63B 108.1 . . ? C64A C63A H63A 109.5 . . ? C64A C63A H63B 109.5 . . ? C63A C64A H64A 108.4 . . ? C63A C64A H64B 108.4 . . ? H64A C64A H64B 107.5 . . ? C65A C64A C63A 115.3(7) . . ? C65A C64A H64A 108.4 . . ? C65A C64A H64B 108.4 . . ? C64A C65A H65A 109.7 . . ? C64A C65A H65B 109.7 . . ? C64A C65A C66A 109.9(7) . . ? H65A C65A H65B 108.2 . . ? C66A C65A H65A 109.7 . . ? C66A C65A H65B 109.7 . . ? C65A C66A H66A 109.5 . . ? C65A C66A H66B 109.5 . . ? C65A C66A H66C 109.5 . . ? H66A C66A H66B 109.5 . . ? H66A C66A H66C 109.5 . . ? H66B C66A H66C 109.5 . . ? C1 C67A H67A 108.8 . . ? C1 C67A H67B 108.8 . . ? C1 C67A C68A 113.8(4) . . ? H67A C67A H67B 107.7 . . ? C68A C67A H67A 108.8 . . ? C68A C67A H67B 108.8 . . ? C67A C68A H68A 109.0 . . ? C67A C68A H68B 109.0 . . ? H68A C68A H68B 107.8 . . ? C69A C68A C67A 113.0(5) . . ? C69A C68A H68A 109.0 . . ? C69A C68A H68B 109.0 . . ? C68A C69A H69A 108.8 . . ? C68A C69A H69B 108.8 . . ? C68A C69A C70A 113.6(6) . . ? H69A C69A H69B 107.7 . . ? C70A C69A H69A 108.8 . . ? C70A C69A H69B 108.8 . . ? C69A C70A H70A 109.0 . . ? C69A C70A H70B 109.0 . . ? C69A C70A C71A 113.0(5) . . ? H70A C70A H70B 107.8 . . ? C71A C70A H70A 109.0 . . ? C71A C70A H70B 109.0 . . ? C70A C71A H71A 109.5 . . ? C70A C71A H71B 109.5 . . ? C70A C71A H71C 109.5 . . ? H71A C71A H71B 109.5 . . ? H71A C71A H71C 109.5 . . ? H71B C71A H71C 109.5 . . ? C73A C72A C55A 121.2(3) . . ? C73A C72A C77A 116.2(3) . . ? C77A C72A C55A 122.6(4) . . ? C72A C73A H73A 118.4 . . ? C72A C73A C74A 123.2(4) . . ? C74A C73A H73A 118.4 . . ? C73A C74A H74A 118.3 . . ? C75A C74A C73A 123.5(4) . . ? C75A C74A H74A 118.3 . . ? C74A C75A C76A 115.4(3) . . ? C74A C75A C78A 122.2(4) . . ? C76A C75A C78A 122.4(4) . . ? N6A C76A C75A 126.4(4) . . ? N6A C76A C77A 112.2(4) . . ? C75A C76A C77A 121.5(4) . . ? N5A C77A C72A 126.1(4) . . ? N5A C77A C76A 113.5(4) . . ? C72A C77A C76A 120.3(4) . . ? C79A C78A C75A 120.3(4) . . ? C79A C78A C83A 116.9(4) . . ? C83A C78A C75A 122.7(4) . . ? C78A C79A H79A 118.6 . . ? C80A C79A C78A 122.7(4) . . ? C80A C79A H79A 118.6 . . ? C79A C80A H80A 120.1 . . ? C81A C80A C79A 119.8(5) . . ? C81A C80A H80A 120.1 . . ? O2A C81A C82A 117.0(5) . . ? C80A C81A O2A 124.3(5) . . ? C80A C81A C82A 118.7(5) . . ? C81A C82A H82A 119.2 . . ? C83A C82A C81A 121.5(5) . . ? C83A C82A H82A 119.2 . . ? C78A C83A H83A 119.9 . . ? C82A C83A C78A 120.3(5) . . ? C82A C83A H83A 119.9 . . ? O2A C84A H84A 108.5 . . ? O2A C84A C85A 93.9(9) . . ? O2A C84A C87A 116.1(8) . . ? C85A C84A H84A 108.5 . . ? C85A C84A C87A 120.1(8) . . ? C87A C84A H84A 108.5 . . ? C84A C85A H85A 107.7 . . ? C84A C85A H85B 107.7 . . ? C84A C85A C86A 118.3(11) . . ? H85A C85A H85B 107.1 . . ? C86A C85A H85A 107.7 . . ? C86A C85A H85B 107.7 . . ? C85A C86A H86A 109.5 . . ? C85A C86A H86B 109.5 . . ? C85A C86A H86C 109.5 . . ? H86A C86A H86B 109.5 . . ? H86A C86A H86C 109.5 . . ? H86B C86A H86C 109.5 . . ? C84A C87A H87A 109.5 . . ? C84A C87A H87B 109.5 . . ? C84A C87A H87C 109.5 . . ? H87A C87A H87B 109.5 . . ? H87A C87A H87C 109.5 . . ? H87B C87A H87C 109.5 . . ? Cl3A C88A H88A 109.6 . . ? Cl3A C88A Cl2A 108.6(7) . . ? Cl2A C88A H88A 109.6 . . ? Cl1A C88A H88A 109.6 . . ? Cl1A C88A Cl3A 110.5(9) . . ? Cl1A C88A Cl2A 109.0(7) . . ? C5A O1B C3B 107.6(11) . . ? O1B C3B H3B 103.5 . . ? O1B C3B C4B 132.8(18) . . ? O1B C3B C2B 94.8(15) . . ? C4B C3B H3B 103.5 . . ? C4B C3B C2B 115.3(16) . . ? C2B C3B H3B 103.5 . . ? C3B C4B H4BA 109.5 . . ? C3B C4B H4BB 109.5 . . ? C3B C4B H4BC 109.5 . . ? H4BA C4B H4BB 109.5 . . ? H4BA C4B H4BC 109.5 . . ? H4BB C4B H4BC 109.5 . . ? C3B C2B H2BA 110.8 . . ? C3B C2B H2BB 110.8 . . ? C3B C2B C1C 104.5(12) . . ? H2BA C2B H2BB 108.9 . . ? C1C C2B H2BA 110.8 . . ? C1C C2B H2BB 110.8 . . ? C2B C1C H1CA 109.5 . . ? C2B C1C H1CB 109.5 . . ? C2B C1C H1CC 109.5 . . ? H1CA C1C H1CB 109.5 . . ? H1CA C1C H1CC 109.5 . . ? H1CB C1C H1CC 109.5 . . ? H91A C91 H91B 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C93 C91 H91A 109.5 . . ? C93 C91 H91B 109.5 . . ? C93 C91 H91C 109.5 . . ? C3 C92 H92A 109.5 . . ? C3 C92 H92B 109.5 . . ? C3 C92 H92C 109.5 . . ? H92A C92 H92B 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C3 C93 H93A 110.4 . . ? C3 C93 H93B 110.4 . . ? C91 C93 C3 106.8(11) . . ? C91 C93 H93A 110.4 . . ? C91 C93 H93B 110.4 . . ? H93A C93 H93B 108.6 . . ? 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 Cl1 C88 1.730(12) . ? Cl2 C88 1.764(13) . ? Cl3 C88 1.748(11) . ? C88 H88 0.9800 . ? Cl4 C89 1.669(11) . ? Cl5 C89 1.753(13) . ? Cl6 C89 1.502(12) . ? C89 H89 0.9800 . ? Cl7 C90 1.724(6) . ? Cl8 C90 1.739(5) . ? Cl9 C90 1.762(5) . ? C90 H90 0.9800 . ? S1 N1 1.604(3) . ? S1 N2 1.606(3) . ? S2 N3 1.612(3) . ? S2 N4 1.614(3) . ? S3 N5 1.617(3) . ? S3 N6 1.606(3) . ? O1 C3 1.417(7) . ? O1 C5 1.370(5) . ? O2 C81 1.371(5) . ? O2 C84 1.549(9) . ? N1 C16 1.342(5) . ? N2 C15 1.344(5) . ? N3 C47 1.346(4) . ? N4 C46 1.335(5) . ? N5 C77 1.348(5) . ? N6 C76 1.337(5) . ? C1A H1AA 0.9600 . ? C1A H1AB 0.9600 . ? C1A H1AC 0.9600 . ? C1A C2 1.526(9) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2 C3 1.496(8) . ? C3 H3AA 0.9800 . ? C3 H3BB 0.9800 . ? C3 C4 1.554(9) . ? C3 C92 1.549(10) . ? C3 C93 1.534(9) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 C6 1.368(7) . ? C5 C10 1.366(7) . ? C6 H6 0.9300 . ? C6 C7 1.390(5) . ? C7 H7 0.9300 . ? C7 C8 1.379(6) . ? C8 C9 1.397(6) . ? C8 C11 1.483(5) . ? C9 H9 0.9300 . ? C9 C10 1.376(6) . ? C10 H10 0.9300 . ? C11 C12 1.374(5) . ? C11 C16 1.438(5) . ? C12 H12 0.9300 . ? C12 C13 1.415(5) . ? C13 H13 0.9300 . ? C13 C14 1.368(5) . ? C14 C15 1.434(5) . ? C14 C17 1.489(4) . ? C15 C16 1.453(5) . ? C17 C18 1.400(5) . ? C17 C29 1.401(5) . ? C18 H18 0.9300 . ? C18 C19 1.384(5) . ? C19 H19 0.9300 . ? C19 C20 1.390(5) . ? C20 C21 1.464(4) . ? C20 C28 1.398(5) . ? C21 C22 1.388(5) . ? C21 C26 1.400(5) . ? C22 H22 0.9300 . ? C22 C23 1.385(5) . ? C23 H23 0.9300 . ? C23 C24 1.402(5) . ? C24 C25 1.413(5) . ? C24 C42 1.478(5) . ? C25 H25 0.9300 . ? C25 C26 1.379(5) . ? C26 C27 1.538(4) . ? C27 C28 1.532(5) . ? C27 C30 1.536(5) . ? C27 C36 1.544(5) . ? C28 C29 1.389(5) . ? C29 H29 0.9300 . ? C30 H30C 0.9700 . ? C30 H30D 0.9700 . ? C30 C31 1.530(5) . ? C31 H31C 0.9700 . ? C31 H31D 0.9700 . ? C31 C32 1.481(7) . ? C32 H32C 0.9700 . ? C32 H32D 0.9700 . ? C32 C33 1.570(8) . ? C33 H33C 0.9700 . ? C33 H33D 0.9700 . ? C33 C34 1.452(10) . ? C34 H34C 0.9700 . ? C34 H34D 0.9700 . ? C34 C35 1.528(12) . ? C35 H35D 0.9600 . ? C35 H35E 0.9600 . ? C35 H35F 0.9600 . ? C36 H36C 0.9700 . ? C36 H36D 0.9700 . ? C36 C37 1.520(5) . ? C37 H37C 0.9700 . ? C37 H37D 0.9700 . ? C37 C38 1.515(6) . ? C38 H38C 0.9700 . ? C38 H38D 0.9700 . ? C38 C39 1.509(6) . ? C39 H39C 0.9700 . ? C39 H39D 0.9700 . ? C39 C40 1.518(7) . ? C40 H40C 0.9700 . ? C40 H40D 0.9700 . ? C40 C41 1.519(8) . ? C41 H41D 0.9600 . ? C41 H41E 0.9600 . ? C41 H41F 0.9600 . ? C42 C43 1.375(5) . ? C42 C47 1.426(5) . ? C43 H43 0.9300 . ? C43 C44 1.409(5) . ? C44 H44 0.9300 . ? C44 C45 1.374(5) . ? C45 C46 1.437(5) . ? C45 C48 1.482(4) . ? C46 C47 1.449(4) . ? C48 C49 1.407(5) . ? C48 C60 1.397(5) . ? C49 H49 0.9300 . ? C49 C50 1.392(5) . ? C50 H50 0.9300 . ? C50 C51 1.381(5) . ? C51 C52 1.467(5) . ? C51 C59 1.402(5) . ? C52 C53 1.393(5) . ? C52 C57 1.404(5) . ? C53 H53 0.9300 . ? C53 C54 1.384(5) . ? C54 H54 0.9300 . ? C54 C55 1.397(5) . ? C55 C56 1.414(4) . ? C55 C72 1.483(5) . ? C56 H56 0.9300 . ? C56 C57 1.379(5) . ? C57 C58 1.531(4) . ? C58 C59 1.519(5) . ? C58 C61 1.545(5) . ? C58 C110 1.549(5) . ? C59 C60 1.390(4) . ? C60 H60 0.9300 . ? C61 H61C 0.9700 . ? C61 H61D 0.9700 . ? C61 C62 1.503(6) . ? C62 H62C 0.9700 . ? C62 H62D 0.9700 . ? C62 C63 1.510(6) . ? C63 H63C 0.9700 . ? C63 H63D 0.9700 . ? C63 C64 1.539(7) . ? C64 H64C 0.9700 . ? C64 H64D 0.9700 . ? C64 C65 1.488(8) . ? C65 H65C 0.9700 . ? C65 H65D 0.9700 . ? C65 C66 1.520(9) . ? C66 H66D 0.9600 . ? C66 H66E 0.9600 . ? C66 H66F 0.9600 . ? C67 H67C 0.9700 . ? C67 H67D 0.9700 . ? C67 C68 1.514(5) . ? C67 C110 1.521(5) . ? C68 H68C 0.9700 . ? C68 H68D 0.9700 . ? C68 C69 1.508(5) . ? C69 H69C 0.9700 . ? C69 H69D 0.9700 . ? C69 C70 1.498(6) . ? C70 H70C 0.9700 . ? C70 H70D 0.9700 . ? C70 C71 1.530(7) . ? C71 H71D 0.9600 . ? C71 H71E 0.9600 . ? C71 H71F 0.9600 . ? C72 C73 1.383(5) . ? C72 C77 1.436(5) . ? C73 H73 0.9300 . ? C73 C74 1.402(5) . ? C74 H74 0.9300 . ? C74 C75 1.376(6) . ? C75 C76 1.441(5) . ? C75 C78 1.487(5) . ? C76 C77 1.445(5) . ? C78 C79 1.404(5) . ? C78 C83 1.384(6) . ? C79 H79 0.9300 . ? C79 C80 1.388(6) . ? C80 H80 0.9300 . ? C80 C81 1.381(7) . ? C81 C82 1.377(7) . ? C82 H82 0.9300 . ? C82 C83 1.382(6) . ? C83 H83 0.9300 . ? C84 H84 0.9800 . ? C84 C85 1.492(8) . ? C84 C87 1.569(8) . ? C85 H85C 0.9700 . ? C85 H85D 0.9700 . ? C85 C86 1.465(9) . ? C86 H86D 0.9600 . ? C86 H86E 0.9600 . ? C86 H86F 0.9600 . ? C87 H87D 0.9600 . ? C87 H87E 0.9600 . ? C87 H87F 0.9600 . ? C110 H11A 0.9700 . ? C110 H11B 0.9700 . ? S1A N1A 1.611(3) . ? S1A N2A 1.613(4) . ? S2A N3A 1.604(4) . ? S2A N4A 1.612(3) . ? S3A N5A 1.617(4) . ? S3A N6A 1.607(4) . ? O1A C3A 1.450(9) . ? O1A C5A 1.349(11) . ? O2A C81A 1.368(6) . ? O2A C84A 1.453(11) . ? N1A C16A 1.348(5) . ? N2A C15A 1.352(5) . ? N3A C47A 1.354(5) . ? N4A C46A 1.344(5) . ? N5A C77A 1.328(5) . ? N6A C76A 1.352(5) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 C58A 1.536(6) . ? C1 C67A 1.495(7) . ? C1B H1BA 0.9600 . ? C1B H1BB 0.9600 . ? C1B H1BC 0.9600 . ? C1B C2A 1.534(9) . ? C2A H2AA 0.9700 . ? C2A H2AB 0.9700 . ? C2A C3A 1.534(9) . ? C3A H3A 0.9800 . ? C3A C4A 1.374(16) . ? C4A H4AA 0.9600 . ? C4A H4AB 0.9600 . ? C4A H4AC 0.9600 . ? C5A C6A 1.380(7) . ? C5A C10A 1.380(7) . ? C5A O1B 1.461(19) . ? C6A H6A 0.9300 . ? C6A C7A 1.387(5) . ? C7A H7A 0.9300 . ? C7A C8A 1.392(5) . ? C8A C9A 1.390(5) . ? C8A C11A 1.482(5) . ? C9A H9A 0.9300 . ? C9A C10A 1.388(6) . ? C10A H10A 0.9300 . ? C11A C12A 1.366(5) . ? C11A C16A 1.434(5) . ? C12A H12A 0.9300 . ? C12A C13A 1.413(5) . ? C13A H13A 0.9300 . ? C13A C14A 1.383(5) . ? C14A C15A 1.423(5) . ? C14A C17A 1.478(5) . ? C15A C16A 1.437(5) . ? C17A C18A 1.405(5) . ? C17A C29A 1.404(5) . ? C18A H18A 0.9300 . ? C18A C19A 1.381(5) . ? C19A H19A 0.9300 . ? C19A C20A 1.391(5) . ? C20A C21A 1.458(5) . ? C20A C28A 1.403(5) . ? C21A C22A 1.397(5) . ? C21A C26A 1.406(5) . ? C22A H22A 0.9300 . ? C22A C23A 1.391(5) . ? C23A H23A 0.9300 . ? C23A C24A 1.398(5) . ? C24A C25A 1.396(6) . ? C24A C42A 1.482(5) . ? C25A H25A 0.9300 . ? C25A C26A 1.388(5) . ? C26A C27A 1.533(5) . ? C27A C28A 1.533(5) . ? C27A C30A 1.490(6) . ? C27A C36A 1.643(7) . ? C28A C29A 1.379(5) . ? C29A H29A 0.9300 . ? C30A H30A 0.9700 . ? C30A H30B 0.9700 . ? C30A C31A 1.465(7) . ? C31A H31A 0.9700 . ? C31A H31B 0.9700 . ? C31A C32A 1.574(8) . ? C32A H32A 0.9700 . ? C32A H32B 0.9700 . ? C32A C33A 1.455(8) . ? C33A H33A 0.9700 . ? C33A H33B 0.9700 . ? C33A C34A 1.534(9) . ? C34A H34A 0.9700 . ? C34A H34B 0.9700 . ? C34A C35A 1.467(9) . ? C35A H35A 0.9600 . ? C35A H35B 0.9600 . ? C35A H35C 0.9600 . ? C36A H36A 0.9700 . ? C36A H36B 0.9700 . ? C36A C37A 1.458(7) . ? C37A H37A 0.9700 . ? C37A H37B 0.9700 . ? C37A C38A 1.483(8) . ? C38A H38A 0.9700 . ? C38A H38B 0.9700 . ? C38A C39A 1.539(9) . ? C39A H39A 0.9700 . ? C39A H39B 0.9700 . ? C39A C40A 1.337(12) . ? C40A H40A 0.9700 . ? C40A H40B 0.9700 . ? C40A C41A 1.574(14) . ? C41A H41A 0.9600 . ? C41A H41B 0.9600 . ? C41A H41C 0.9600 . ? C42A C43A 1.369(5) . ? C42A C47A 1.431(6) . ? C43A H43A 0.9300 . ? C43A C44A 1.413(5) . ? C44A H44A 0.9300 . ? C44A C45A 1.356(6) . ? C45A C46A 1.441(5) . ? C45A C48A 1.487(5) . ? C46A C47A 1.434(5) . ? C48A C49A 1.414(5) . ? C48A C60A 1.388(5) . ? C49A H49A 0.9300 . ? C49A C50A 1.384(5) . ? C50A H50A 0.9300 . ? C50A C51A 1.382(5) . ? C51A C52A 1.465(5) . ? C51A C59A 1.415(5) . ? C52A C53A 1.391(5) . ? C52A C57A 1.399(5) . ? C53A H53A 0.9300 . ? C53A C54A 1.383(5) . ? C54A H54A 0.9300 . ? C54A C55A 1.401(5) . ? C55A C56A 1.405(5) . ? C55A C72A 1.479(5) . ? C56A H56A 0.9300 . ? C56A C57A 1.382(5) . ? C57A C58A 1.529(5) . ? C58A C59A 1.523(5) . ? C58A C61A 1.543(6) . ? C59A C60A 1.385(5) . ? C60A H60A 0.9300 . ? C61A H61A 0.9700 . ? C61A H61B 0.9700 . ? C61A C62A 1.519(7) . ? C62A H62A 0.9700 . ? C62A H62B 0.9700 . ? C62A C63A 1.516(7) . ? C63A H63A 0.9700 . ? C63A H63B 0.9700 . ? C63A C64A 1.658(10) . ? C64A H64A 0.9700 . ? C64A H64B 0.9700 . ? C64A C65A 1.509(11) . ? C65A H65A 0.9700 . ? C65A H65B 0.9700 . ? C65A C66A 1.521(12) . ? C66A H66A 0.9600 . ? C66A H66B 0.9600 . ? C66A H66C 0.9600 . ? C67A H67A 0.9700 . ? C67A H67B 0.9700 . ? C67A C68A 1.522(7) . ? C68A H68A 0.9700 . ? C68A H68B 0.9700 . ? C68A C69A 1.506(9) . ? C69A H69A 0.9700 . ? C69A H69B 0.9700 . ? C69A C70A 1.511(9) . ? C70A H70A 0.9700 . ? C70A H70B 0.9700 . ? C70A C71A 1.522(9) . ? C71A H71A 0.9600 . ? C71A H71B 0.9600 . ? C71A H71C 0.9600 . ? C72A C73A 1.365(6) . ? C72A C77A 1.432(5) . ? C73A H73A 0.9300 . ? C73A C74A 1.420(5) . ? C74A H74A 0.9300 . ? C74A C75A 1.366(6) . ? C75A C76A 1.434(6) . ? C75A C78A 1.480(5) . ? C76A C77A 1.450(5) . ? C78A C79A 1.387(6) . ? C78A C83A 1.395(6) . ? C79A H79A 0.9300 . ? C79A C80A 1.379(6) . ? C80A H80A 0.9300 . ? C80A C81A 1.356(8) . ? C81A C82A 1.399(8) . ? C82A H82A 0.9300 . ? C82A C83A 1.368(7) . ? C83A H83A 0.9300 . ? C84A H84A 0.9800 . ? C84A C85A 1.470(8) . ? C84A C87A 1.499(8) . ? C85A H85A 0.9700 . ? C85A H85B 0.9700 . ? C85A C86A 1.498(8) . ? C86A H86A 0.9600 . ? C86A H86B 0.9600 . ? C86A H86C 0.9600 . ? C87A H87A 0.9600 . ? C87A H87B 0.9600 . ? C87A H87C 0.9600 . ? C88A H88A 0.9800 . ? C88A Cl3A 1.754(9) . ? C88A Cl2A 1.763(9) . ? C88A Cl1A 1.750(9) . ? O1B C3B 1.468(10) . ? C3B H3B 0.9800 . ? C3B C4B 1.537(10) . ? C3B C2B 1.553(10) . ? C4B H4BA 0.9600 . ? C4B H4BB 0.9600 . ? C4B H4BC 0.9600 . ? C2B H2BA 0.9700 . ? C2B H2BB 0.9700 . ? C2B C1C 1.562(10) . ? C1C H1CA 0.9600 . ? C1C H1CB 0.9600 . ? C1C H1CC 0.9600 . ? C91 H91A 0.9600 . ? C91 H91B 0.9600 . ? C91 H91C 0.9600 . ? C91 C93 1.527(10) . ? C92 H92A 0.9600 . ? C92 H92B 0.9600 . ? C92 H92C 0.9600 . ? C93 H93A 0.9700 . ? C93 H93B 0.9700 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S1 N1 C16 C11 -179.2(3) . . . . ? S1 N1 C16 C15 0.1(4) . . . . ? S1 N2 C15 C14 -179.9(3) . . . . ? S1 N2 C15 C16 0.8(4) . . . . ? S2 N3 C47 C42 -177.3(3) . . . . ? S2 N3 C47 C46 0.3(4) . . . . ? S2 N4 C46 C45 179.3(3) . . . . ? S2 N4 C46 C47 0.8(4) . . . . ? S3 N5 C77 C72 179.0(3) . . . . ? S3 N5 C77 C76 -1.0(4) . . . . ? S3 N6 C76 C75 179.2(3) . . . . ? S3 N6 C76 C77 1.0(4) . . . . ? O1 C3 C93 C91 130.8(12) . . . . ? O1 C5 C6 C7 -174.0(6) . . . . ? O1 C5 C10 C9 175.3(6) . . . . ? O2 C81 C82 C83 -177.0(5) . . . . ? O2 C84 C85 C86 61.6(11) . . . . ? N1 S1 N2 C15 -0.7(3) . . . . ? N2 S1 N1 C16 0.4(3) . . . . ? N2 C15 C16 N1 -0.6(5) . . . . ? N2 C15 C16 C11 178.7(4) . . . . ? N3 S2 N4 C46 -0.6(3) . . . . ? N4 S2 N3 C47 0.1(3) . . . . ? N4 C46 C47 N3 -0.8(4) . . . . ? N4 C46 C47 C42 177.0(3) . . . . ? N5 S3 N6 C76 -1.4(3) . . . . ? N6 S3 N5 C77 1.4(3) . . . . ? N6 C76 C77 N5 0.0(5) . . . . ? N6 C76 C77 C72 -180.0(3) . . . . ? C1A C2 C3 O1 60.9(14) . . . . ? C1A C2 C3 C4 163.8(14) . . . . ? C3 O1 C5 C6 -15.8(10) . . . . ? C3 O1 C5 C10 168.3(6) . . . . ? C5 O1 C3 C2 -137.2(8) . . . . ? C5 O1 C3 C4 130.8(10) . . . . ? C5 O1 C3 C92 -102.9(15) . . . . ? C5 O1 C3 C93 96.1(9) . . . . ? C5 C6 C7 C8 -0.3(8) . . . . ? C6 C5 C10 C9 -1.0(10) . . . . ? C6 C7 C8 C9 -1.9(7) . . . . ? C6 C7 C8 C11 -179.6(4) . . . . ? C7 C8 C9 C10 2.7(7) . . . . ? C7 C8 C11 C12 23.4(6) . . . . ? C7 C8 C11 C16 -158.0(4) . . . . ? C8 C9 C10 C5 -1.3(10) . . . . ? C8 C11 C12 C13 176.6(4) . . . . ? C8 C11 C16 N1 3.5(6) . . . . ? C8 C11 C16 C15 -175.7(3) . . . . ? C9 C8 C11 C12 -154.2(4) . . . . ? C9 C8 C11 C16 24.4(6) . . . . ? C10 C5 C6 C7 1.7(9) . . . . ? C11 C8 C9 C10 -179.7(5) . . . . ? C11 C12 C13 C14 -1.2(7) . . . . ? C12 C11 C16 N1 -177.9(4) . . . . ? C12 C11 C16 C15 2.9(5) . . . . ? C12 C13 C14 C15 3.5(6) . . . . ? C12 C13 C14 C17 -174.3(4) . . . . ? C13 C14 C15 N2 178.2(4) . . . . ? C13 C14 C15 C16 -2.5(5) . . . . ? C13 C14 C17 C18 23.8(5) . . . . ? C13 C14 C17 C29 -155.5(4) . . . . ? C14 C15 C16 N1 -179.9(4) . . . . ? C14 C15 C16 C11 -0.6(6) . . . . ? C14 C17 C18 C19 -178.0(3) . . . . ? C14 C17 C29 C28 -179.6(3) . . . . ? C15 C14 C17 C18 -153.8(4) . . . . ? C15 C14 C17 C29 26.9(5) . . . . ? C16 C11 C12 C13 -2.1(6) . . . . ? C17 C14 C15 N2 -4.0(6) . . . . ? C17 C14 C15 C16 175.2(3) . . . . ? C17 C18 C19 C20 -1.7(6) . . . . ? C18 C17 C29 C28 1.0(5) . . . . ? C18 C19 C20 C21 178.7(4) . . . . ? C18 C19 C20 C28 -0.2(5) . . . . ? C19 C20 C21 C22 1.5(7) . . . . ? C19 C20 C21 C26 -179.4(4) . . . . ? C19 C20 C28 C27 179.1(3) . . . . ? C19 C20 C28 C29 2.5(5) . . . . ? C20 C21 C22 C23 -178.9(4) . . . . ? C20 C21 C26 C25 -178.8(3) . . . . ? C20 C21 C26 C27 0.7(4) . . . . ? C20 C28 C29 C17 -2.9(5) . . . . ? C21 C20 C28 C27 0.0(4) . . . . ? C21 C20 C28 C29 -176.6(3) . . . . ? C21 C22 C23 C24 -1.5(6) . . . . ? C21 C26 C27 C28 -0.7(4) . . . . ? C21 C26 C27 C30 -119.5(3) . . . . ? C21 C26 C27 C36 114.0(3) . . . . ? C22 C21 C26 C25 0.4(5) . . . . ? C22 C21 C26 C27 179.9(3) . . . . ? C22 C23 C24 C25 -1.5(6) . . . . ? C22 C23 C24 C42 177.6(3) . . . . ? C23 C24 C25 C26 4.0(5) . . . . ? C23 C24 C42 C43 -38.4(5) . . . . ? C23 C24 C42 C47 139.9(4) . . . . ? C24 C25 C26 C21 -3.5(5) . . . . ? C24 C25 C26 C27 177.1(3) . . . . ? C24 C42 C43 C44 176.0(4) . . . . ? C24 C42 C47 N3 2.6(6) . . . . ? C24 C42 C47 C46 -174.8(3) . . . . ? C25 C24 C42 C43 140.7(4) . . . . ? C25 C24 C42 C47 -41.0(5) . . . . ? C25 C26 C27 C28 178.7(4) . . . . ? C25 C26 C27 C30 59.9(5) . . . . ? C25 C26 C27 C36 -66.6(5) . . . . ? C26 C21 C22 C23 2.1(5) . . . . ? C26 C27 C28 C20 0.4(4) . . . . ? C26 C27 C28 C29 176.6(4) . . . . ? C26 C27 C30 C31 178.0(3) . . . . ? C26 C27 C36 C37 70.8(4) . . . . ? C27 C28 C29 C17 -178.8(3) . . . . ? C27 C30 C31 C32 -177.7(4) . . . . ? C27 C36 C37 C38 179.1(3) . . . . ? C28 C20 C21 C22 -179.5(4) . . . . ? C28 C20 C21 C26 -0.4(4) . . . . ? C28 C27 C30 C31 67.4(4) . . . . ? C28 C27 C36 C37 -179.0(3) . . . . ? C29 C17 C18 C19 1.3(6) . . . . ? C30 C27 C28 C20 115.8(3) . . . . ? C30 C27 C28 C29 -68.0(5) . . . . ? C30 C27 C36 C37 -53.0(4) . . . . ? C30 C31 C32 C33 -176.4(4) . . . . ? C31 C32 C33 C34 -176.9(6) . . . . ? C32 C33 C34 C35 -178.4(8) . . . . ? C36 C27 C28 C20 -117.9(3) . . . . ? C36 C27 C28 C29 58.3(5) . . . . ? C36 C27 C30 C31 -55.8(4) . . . . ? C36 C37 C38 C39 -175.6(4) . . . . ? C37 C38 C39 C40 178.1(5) . . . . ? C38 C39 C40 C41 -176.0(6) . . . . ? C42 C24 C25 C26 -175.1(3) . . . . ? C42 C43 C44 C45 -0.8(7) . . . . ? C43 C42 C47 N3 -179.0(4) . . . . ? C43 C42 C47 C46 3.5(5) . . . . ? C43 C44 C45 C46 2.8(6) . . . . ? C43 C44 C45 C48 -177.2(4) . . . . ? C44 C45 C46 N4 -180.0(4) . . . . ? C44 C45 C46 C47 -1.6(5) . . . . ? C44 C45 C48 C49 29.7(6) . . . . ? C44 C45 C48 C60 -148.8(4) . . . . ? C45 C46 C47 N3 -179.3(3) . . . . ? C45 C46 C47 C42 -1.6(5) . . . . ? C45 C48 C49 C50 -174.8(4) . . . . ? C45 C48 C60 C59 175.3(3) . . . . ? C46 C45 C48 C49 -150.3(4) . . . . ? C46 C45 C48 C60 31.1(6) . . . . ? C47 C42 C43 C44 -2.5(6) . . . . ? C48 C45 C46 N4 0.1(6) . . . . ? C48 C45 C46 C47 178.4(3) . . . . ? C48 C49 C50 C51 -1.4(6) . . . . ? C49 C48 C60 C59 -3.3(5) . . . . ? C49 C50 C51 C52 179.7(4) . . . . ? C49 C50 C51 C59 -1.5(6) . . . . ? C50 C51 C52 C53 -2.8(7) . . . . ? C50 C51 C52 C57 177.4(4) . . . . ? C50 C51 C59 C58 -175.4(4) . . . . ? C50 C51 C59 C60 2.0(6) . . . . ? C51 C52 C53 C54 -179.1(4) . . . . ? C51 C52 C57 C56 179.5(3) . . . . ? C51 C52 C57 C58 -1.1(4) . . . . ? C51 C59 C60 C48 0.4(5) . . . . ? C52 C51 C59 C58 3.7(4) . . . . ? C52 C51 C59 C60 -178.9(3) . . . . ? C52 C53 C54 C55 0.1(6) . . . . ? C52 C57 C58 C59 3.1(4) . . . . ? C52 C57 C58 C61 124.2(3) . . . . ? C52 C57 C58 C110 -112.6(3) . . . . ? C53 C52 C57 C56 -0.4(6) . . . . ? C53 C52 C57 C58 179.1(3) . . . . ? C53 C54 C55 C56 -1.1(6) . . . . ? C53 C54 C55 C72 176.2(4) . . . . ? C54 C55 C56 C57 1.5(6) . . . . ? C54 C55 C72 C73 -27.7(6) . . . . ? C54 C55 C72 C77 153.4(4) . . . . ? C55 C56 C57 C52 -0.7(6) . . . . ? C55 C56 C57 C58 179.9(3) . . . . ? C55 C72 C73 C74 -179.8(4) . . . . ? C55 C72 C77 N5 -1.2(6) . . . . ? C55 C72 C77 C76 178.8(3) . . . . ? C56 C55 C72 C73 149.6(4) . . . . ? C56 C55 C72 C77 -29.4(6) . . . . ? C56 C57 C58 C59 -177.6(4) . . . . ? C56 C57 C58 C61 -56.4(5) . . . . ? C56 C57 C58 C110 66.8(5) . . . . ? C57 C52 C53 C54 0.7(6) . . . . ? C57 C58 C59 C51 -4.1(4) . . . . ? C57 C58 C59 C60 178.8(4) . . . . ? C57 C58 C61 C62 -51.8(4) . . . . ? C57 C58 C110 C67 48.5(4) . . . . ? C58 C59 C60 C48 177.4(4) . . . . ? C58 C61 C62 C63 179.7(3) . . . . ? C59 C51 C52 C53 178.2(4) . . . . ? C59 C51 C52 C57 -1.6(4) . . . . ? C59 C58 C61 C62 62.3(4) . . . . ? C59 C58 C110 C67 -62.3(4) . . . . ? C60 C48 C49 C50 3.8(6) . . . . ? C61 C58 C59 C51 -124.9(3) . . . . ? C61 C58 C59 C60 57.9(5) . . . . ? C61 C58 C110 C67 173.6(3) . . . . ? C61 C62 C63 C64 -173.4(4) . . . . ? C62 C63 C64 C65 175.9(5) . . . . ? C63 C64 C65 C66 -180.0(6) . . . . ? C67 C68 C69 C70 174.7(4) . . . . ? C68 C67 C110 C58 162.3(3) . . . . ? C68 C69 C70 C71 -179.3(4) . . . . ? C72 C55 C56 C57 -175.8(3) . . . . ? C72 C73 C74 C75 0.1(7) . . . . ? C73 C72 C77 N5 179.8(4) . . . . ? C73 C72 C77 C76 -0.2(5) . . . . ? C73 C74 C75 C76 1.3(6) . . . . ? C73 C74 C75 C78 -177.4(4) . . . . ? C74 C75 C76 N6 179.7(4) . . . . ? C74 C75 C76 C77 -2.2(5) . . . . ? C74 C75 C78 C79 28.0(6) . . . . ? C74 C75 C78 C83 -151.0(4) . . . . ? C75 C76 C77 N5 -178.3(3) . . . . ? C75 C76 C77 C72 1.7(5) . . . . ? C75 C78 C79 C80 -179.4(4) . . . . ? C75 C78 C83 C82 -180.0(4) . . . . ? C76 C75 C78 C79 -150.6(4) . . . . ? C76 C75 C78 C83 30.4(6) . . . . ? C77 C72 C73 C74 -0.7(6) . . . . ? C78 C75 C76 N6 -1.6(6) . . . . ? C78 C75 C76 C77 176.5(3) . . . . ? C78 C79 C80 C81 -1.8(7) . . . . ? C79 C78 C83 C82 1.0(7) . . . . ? C79 C80 C81 O2 177.4(5) . . . . ? C79 C80 C81 C82 3.2(8) . . . . ? C80 C81 C82 C83 -2.5(8) . . . . ? C81 O2 C84 C85 -174.6(7) . . . . ? C81 O2 C84 C87 82.4(8) . . . . ? C81 C82 C83 C78 0.4(8) . . . . ? C83 C78 C79 C80 -0.3(6) . . . . ? C84 O2 C81 C80 63.6(7) . . . . ? C84 O2 C81 C82 -122.1(6) . . . . ? C87 C84 C85 C86 177.0(10) . . . . ? C110 C58 C59 C51 113.3(3) . . . . ? C110 C58 C59 C60 -63.9(5) . . . . ? C110 C58 C61 C62 -176.1(3) . . . . ? C110 C67 C68 C69 177.8(3) . . . . ? S1A N1A C16A C11A 179.2(3) . . . . ? S1A N1A C16A C15A 0.6(4) . . . . ? S1A N2A C15A C14A -176.8(3) . . . . ? S1A N2A C15A C16A 1.1(4) . . . . ? S2A N3A C47A C42A -177.3(3) . . . . ? S2A N3A C47A C46A 0.3(4) . . . . ? S2A N4A C46A C45A 177.3(3) . . . . ? S2A N4A C46A C47A -0.3(4) . . . . ? S3A N5A C77A C72A 177.4(3) . . . . ? S3A N5A C77A C76A 0.5(4) . . . . ? S3A N6A C76A C75A -179.5(3) . . . . ? S3A N6A C76A C77A 0.2(4) . . . . ? O1A C5A C6A C7A -176.8(8) . . . . ? O1A C5A C10A C9A 177.2(7) . . . . ? O2A C81A C82A C83A 176.8(7) . . . . ? O2A C84A C85A C86A -79.0(11) . . . . ? N1A S1A N2A C15A -0.7(3) . . . . ? N2A S1A N1A C16A 0.1(3) . . . . ? N2A C15A C16A N1A -1.1(5) . . . . ? N2A C15A C16A C11A -179.8(3) . . . . ? N3A S2A N4A C46A 0.4(3) . . . . ? N4A S2A N3A C47A -0.4(3) . . . . ? N4A C46A C47A N3A 0.0(5) . . . . ? N4A C46A C47A C42A 177.7(4) . . . . ? N5A S3A N6A C76A 0.1(3) . . . . ? N6A S3A N5A C77A -0.3(3) . . . . ? N6A C76A C77A N5A -0.5(5) . . . . ? N6A C76A C77A C72A -177.6(3) . . . . ? C1 C58A C59A C51A -121.1(3) . . . . ? C1 C58A C59A C60A 61.6(5) . . . . ? C1 C58A C61A C62A 177.7(3) . . . . ? C1 C67A C68A C69A -174.5(5) . . . . ? C1B C2A C3A O1A -52.7(18) . . . . ? C1B C2A C3A C4A 68.2(18) . . . . ? C3A O1A C5A C6A 21.2(16) . . . . ? C3A O1A C5A C10A -155.7(9) . . . . ? C5A O1A C3A C2A -173.0(11) . . . . ? C5A O1A C3A C4A 71.5(15) . . . . ? C5A C6A C7A C8A 0.1(8) . . . . ? C5A O1B C3B C4B -54(2) . . . . ? C5A O1B C3B C2B 174.0(14) . . . . ? C6A C5A C10A C9A 0.1(8) . . . . ? C6A C5A O1B C3B 134.1(12) . . . . ? C6A C7A C8A C9A -0.2(7) . . . . ? C6A C7A C8A C11A -177.9(4) . . . . ? C7A C8A C9A C10A 0.3(6) . . . . ? C7A C8A C11A C12A 34.2(5) . . . . ? C7A C8A C11A C16A -148.0(4) . . . . ? C8A C9A C10A C5A -0.3(7) . . . . ? C8A C11A C12A C13A 176.2(3) . . . . ? C8A C11A C16A N1A 6.9(6) . . . . ? C8A C11A C16A C15A -174.6(3) . . . . ? C9A C8A C11A C12A -143.3(4) . . . . ? C9A C8A C11A C16A 34.4(5) . . . . ? C10A C5A C6A C7A 0.0(8) . . . . ? C10A C5A O1B C3B -60.7(17) . . . . ? C11A C8A C9A C10A 178.0(4) . . . . ? C11A C12A C13A C14A -1.6(6) . . . . ? C12A C11A C16A N1A -175.2(4) . . . . ? C12A C11A C16A C15A 3.3(5) . . . . ? C12A C13A C14A C15A 3.1(5) . . . . ? C12A C13A C14A C17A -177.7(3) . . . . ? C13A C14A C15A N2A 176.3(4) . . . . ? C13A C14A C15A C16A -1.4(5) . . . . ? C13A C14A C17A C18A -40.2(5) . . . . ? C13A C14A C17A C29A 136.2(4) . . . . ? C14A C15A C16A N1A 176.9(3) . . . . ? C14A C15A C16A C11A -1.8(5) . . . . ? C14A C17A C18A C19A 177.1(4) . . . . ? C14A C17A C29A C28A -175.4(4) . . . . ? C15A C14A C17A C18A 139.0(4) . . . . ? C15A C14A C17A C29A -44.7(5) . . . . ? C16A C11A C12A C13A -1.7(5) . . . . ? C17A C14A C15A N2A -2.8(6) . . . . ? C17A C14A C15A C16A 179.4(3) . . . . ? C17A C18A C19A C20A -0.8(6) . . . . ? C18A C17A C29A C28A 1.0(6) . . . . ? C18A C19A C20A C21A -177.5(4) . . . . ? C18A C19A C20A C28A -0.5(6) . . . . ? C19A C20A C21A C22A -4.1(7) . . . . ? C19A C20A C21A C26A 175.1(4) . . . . ? C19A C20A C28A C27A -174.8(4) . . . . ? C19A C20A C28A C29A 2.0(6) . . . . ? C20A C21A C22A C23A 178.1(4) . . . . ? C20A C21A C26A C25A -178.2(4) . . . . ? C20A C21A C26A C27A 0.8(5) . . . . ? C20A C28A C29A C17A -2.3(6) . . . . ? C21A C20A C28A C27A 2.8(5) . . . . ? C21A C20A C28A C29A 179.7(3) . . . . ? C21A C22A C23A C24A 0.1(6) . . . . ? C21A C26A C27A C28A 0.8(5) . . . . ? C21A C26A C27A C30A 125.8(4) . . . . ? C21A C26A C27A C36A -111.6(4) . . . . ? C22A C21A C26A C25A 1.0(6) . . . . ? C22A C21A C26A C27A -180.0(4) . . . . ? C22A C23A C24A C25A 0.6(6) . . . . ? C22A C23A C24A C42A -179.8(4) . . . . ? C23A C24A C25A C26A -0.5(6) . . . . ? C23A C24A C42A C43A -43.5(6) . . . . ? C23A C24A C42A C47A 135.3(4) . . . . ? C24A C25A C26A C21A -0.3(7) . . . . ? C24A C25A C26A C27A -179.1(4) . . . . ? C24A C42A C43A C44A -179.7(4) . . . . ? C24A C42A C47A N3A -2.3(6) . . . . ? C24A C42A C47A C46A -179.8(4) . . . . ? C25A C24A C42A C43A 136.0(5) . . . . ? C25A C24A C42A C47A -45.1(6) . . . . ? C25A C26A C27A C28A 179.7(4) . . . . ? C25A C26A C27A C30A -55.3(7) . . . . ? C25A C26A C27A C36A 67.3(6) . . . . ? C26A C21A C22A C23A -1.0(6) . . . . ? C26A C27A C28A C20A -2.2(5) . . . . ? C26A C27A C28A C29A -178.8(4) . . . . ? C26A C27A C30A C31A -61.0(5) . . . . ? C26A C27A C36A C37A -70.0(5) . . . . ? C27A C28A C29A C17A 174.0(4) . . . . ? C27A C30A C31A C32A 177.5(4) . . . . ? C27A C36A C37A C38A -173.8(4) . . . . ? C28A C20A C21A C22A 178.6(4) . . . . ? C28A C20A C21A C26A -2.2(4) . . . . ? C28A C27A C30A C31A 55.1(5) . . . . ? C28A C27A C36A C37A -177.7(4) . . . . ? C29A C17A C18A C19A 0.6(6) . . . . ? C30A C27A C28A C20A -125.8(4) . . . . ? C30A C27A C28A C29A 57.6(6) . . . . ? C30A C27A C36A C37A 55.4(5) . . . . ? C30A C31A C32A C33A -177.1(5) . . . . ? C31A C32A C33A C34A -178.3(6) . . . . ? C32A C33A C34A C35A -175.5(8) . . . . ? C36A C27A C28A C20A 111.4(4) . . . . ? C36A C27A C28A C29A -65.2(5) . . . . ? C36A C27A C30A C31A 176.8(4) . . . . ? C36A C37A C38A C39A -178.3(6) . . . . ? C37A C38A C39A C40A -68.4(10) . . . . ? C38A C39A C40A C41A 165.7(9) . . . . ? C42A C24A C25A C26A 179.9(4) . . . . ? C42A C43A C44A C45A -1.0(7) . . . . ? C43A C42A C47A N3A 176.6(4) . . . . ? C43A C42A C47A C46A -0.9(6) . . . . ? C43A C44A C45A C46A 0.0(6) . . . . ? C43A C44A C45A C48A -178.8(4) . . . . ? C44A C45A C46A N4A -176.9(4) . . . . ? C44A C45A C46A C47A 0.5(5) . . . . ? C44A C45A C48A C49A 31.1(6) . . . . ? C44A C45A C48A C60A -150.5(4) . . . . ? C45A C46A C47A N3A -177.8(3) . . . . ? C45A C46A C47A C42A -0.1(6) . . . . ? C45A C48A C49A C50A 178.8(3) . . . . ? C45A C48A C60A C59A -178.9(3) . . . . ? C46A C45A C48A C49A -147.5(4) . . . . ? C46A C45A C48A C60A 30.9(6) . . . . ? C47A C42A C43A C44A 1.4(6) . . . . ? C48A C45A C46A N4A 1.8(6) . . . . ? C48A C45A C46A C47A 179.3(3) . . . . ? C48A C49A C50A C51A -0.5(6) . . . . ? C49A C48A C60A C59A -0.5(6) . . . . ? C49A C50A C51A C52A -176.5(4) . . . . ? C49A C50A C51A C59A 1.0(5) . . . . ? C50A C51A C52A C53A 2.7(7) . . . . ? C50A C51A C52A C57A 179.9(4) . . . . ? C50A C51A C59A C58A -178.9(3) . . . . ? C50A C51A C59A C60A -1.2(5) . . . . ? C51A C52A C53A C54A 174.9(4) . . . . ? C51A C52A C57A C56A -177.5(3) . . . . ? C51A C52A C57A C58A -2.7(4) . . . . ? C51A C59A C60A C48A 0.9(5) . . . . ? C52A C51A C59A C58A -0.8(4) . . . . ? C52A C51A C59A C60A 176.8(3) . . . . ? C52A C53A C54A C55A 1.6(6) . . . . ? C52A C57A C58A C1 121.7(4) . . . . ? C52A C57A C58A C59A 2.1(4) . . . . ? C52A C57A C58A C61A -116.2(4) . . . . ? C53A C52A C57A C56A 0.1(5) . . . . ? C53A C52A C57A C58A 174.9(3) . . . . ? C53A C54A C55A C56A 0.8(6) . . . . ? C53A C54A C55A C72A -175.1(3) . . . . ? C54A C55A C56A C57A -2.7(5) . . . . ? C54A C55A C72A C73A 42.4(5) . . . . ? C54A C55A C72A C77A -139.0(4) . . . . ? C55A C56A C57A C52A 2.3(5) . . . . ? C55A C56A C57A C58A -171.5(4) . . . . ? C55A C72A C73A C74A 178.3(3) . . . . ? C55A C72A C77A N5A 3.6(6) . . . . ? C55A C72A C77A C76A -179.7(3) . . . . ? C56A C55A C72A C73A -133.3(4) . . . . ? C56A C55A C72A C77A 45.3(5) . . . . ? C56A C57A C58A C1 -64.0(5) . . . . ? C56A C57A C58A C59A 176.3(4) . . . . ? C56A C57A C58A C61A 58.1(5) . . . . ? C57A C52A C53A C54A -2.0(5) . . . . ? C57A C58A C59A C51A -0.7(4) . . . . ? C57A C58A C59A C60A -178.0(4) . . . . ? C57A C58A C61A C62A 53.2(4) . . . . ? C58A C1 C67A C68A -176.6(4) . . . . ? C58A C59A C60A C48A 178.1(4) . . . . ? C58A C61A C62A C63A 172.2(5) . . . . ? C59A C51A C52A C53A -175.1(4) . . . . ? C59A C51A C52A C57A 2.2(4) . . . . ? C59A C58A C61A C62A -58.7(4) . . . . ? C60A C48A C49A C50A 0.3(6) . . . . ? C61A C58A C59A C51A 117.2(3) . . . . ? C61A C58A C59A C60A -60.1(5) . . . . ? C61A C62A C63A C64A -76.6(7) . . . . ? C62A C63A C64A C65A -175.8(6) . . . . ? C63A C64A C65A C66A -65.5(9) . . . . ? C67A C1 C58A C57A -55.1(5) . . . . ? C67A C1 C58A C59A 58.2(4) . . . . ? C67A C1 C58A C61A -178.5(4) . . . . ? C67A C68A C69A C70A 178.5(5) . . . . ? C68A C69A C70A C71A -64.4(8) . . . . ? C72A C55A C56A C57A 173.0(3) . . . . ? C72A C73A C74A C75A 0.9(6) . . . . ? C73A C72A C77A N5A -177.7(4) . . . . ? C73A C72A C77A C76A -1.0(5) . . . . ? C73A C74A C75A C76A 0.2(5) . . . . ? C73A C74A C75A C78A 178.0(3) . . . . ? C74A C75A C76A N6A 178.1(4) . . . . ? C74A C75A C76A C77A -1.6(5) . . . . ? C74A C75A C78A C79A -36.4(6) . . . . ? C74A C75A C78A C83A 142.7(5) . . . . ? C75A C76A C77A N5A 179.2(3) . . . . ? C75A C76A C77A C72A 2.1(5) . . . . ? C75A C78A C79A C80A -179.6(4) . . . . ? C75A C78A C83A C82A 179.4(5) . . . . ? C76A C75A C78A C79A 141.3(4) . . . . ? C76A C75A C78A C83A -39.6(6) . . . . ? C77A C72A C73A C74A -0.4(5) . . . . ? C78A C75A C76A N6A 0.2(6) . . . . ? C78A C75A C76A C77A -179.5(3) . . . . ? C78A C79A C80A C81A -0.7(8) . . . . ? C79A C78A C83A C82A -1.5(8) . . . . ? C79A C80A C81A O2A -176.8(6) . . . . ? C79A C80A C81A C82A 0.4(10) . . . . ? C80A C81A C82A C83A -0.6(11) . . . . ? C81A O2A C84A C85A -77.3(10) . . . . ? C81A O2A C84A C87A 156.3(8) . . . . ? C81A C82A C83A C78A 1.2(10) . . . . ? C83A C78A C79A C80A 1.3(7) . . . . ? C84A O2A C81A C80A -13.4(12) . . . . ? C84A O2A C81A C82A 169.3(8) . . . . ? C87A C84A C85A C86A 44.3(16) . . . . ? O1B C5A C6A C7A 165.8(8) . . . . ? O1B C5A C10A C9A -163.9(8) . . . . ? O1B C3B C2B C1C 60(2) . . . . ? C4B C3B C2B C1C -82(3) . . . . ? C92 C3 C93 C91 -24(3) . . . . ?