#------------------------------------------------------------------------------ #$Date: 2026-06-03 02:22:19 +0100 (Wed, 03 Jun 2026) $ #$Revision: 306173 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577334.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_1577334 loop_ _publ_author_name 'Qu, Wen-Juan' 'Shi, Wenjing' 'Wang, Ke' 'Hu, Wentao' 'Sun, Hui' 'Lin, Qi' 'Wei, Tai-Bao' 'Shi, Bingbing' _publ_section_title ; A Crystalline Supramolecular Polymer Constructed by the Controlled Self-Assembly of Clamparene and Its Application in Photothermal Conversion ; _journal_name_full 'Polymer Chemistry' _journal_paper_doi 10.1039/D6PY00399K _journal_year 2026 _chemical_formula_moiety 'C78 H68 O8, 0.5(C12 H4 N4), 6.5[CH3CN]' _chemical_formula_sum 'C97 H89.5 N8.5 O8' _chemical_formula_weight 1502.27 _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 _atom_sites_solution_secondary difmap _audit_creation_date 2025-04-14 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2025-12-27 deposited with the CCDC. 2026-05-28 downloaded from the CCDC. ; _cell_angle_alpha 100.012(2) _cell_angle_beta 99.963(2) _cell_angle_gamma 110.512(2) _cell_formula_units_Z 2 _cell_length_a 13.7704(3) _cell_length_b 14.3626(3) _cell_length_c 23.1211(4) _cell_measurement_reflns_used 13565 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 75.0580 _cell_measurement_theta_min 1.9990 _cell_volume 4079.80(17) _computing_cell_refinement 'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)' _computing_data_reduction 'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.944 _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 20.00 88.00 0.50 0.48 -- 45.20-125.00 120.00 136 2 \w 33.00 58.00 0.50 0.75 -- 104.75 -94.00 30.00 50 3 \w 70.00 106.00 0.50 0.75 -- 104.75 -94.00 30.00 72 4 \w 73.00 100.00 0.50 0.75 -- 104.75 -94.00 60.00 54 5 \w 48.00 100.00 0.50 0.75 -- 104.75 -94.00 0.00 104 6 \w 35.00 67.00 0.50 0.75 -- 104.75-125.00-180.00 64 7 \w 59.00 85.00 0.50 0.75 -- 104.75 -94.00-180.00 52 8 \w 58.00 84.00 0.50 0.75 -- 104.75 -77.00-180.00 52 9 \w 41.00 70.00 0.50 0.75 -- 104.75 -61.00-180.00 58 10 \w 40.00 66.00 0.50 0.75 -- 104.75 -61.00-150.00 52 11 \w 35.00 66.00 0.50 0.75 -- 104.75 -61.00-120.00 62 12 \w 36.00 78.00 0.50 0.75 -- 104.75 -77.00 30.00 84 13 \w 47.00 72.00 0.50 0.75 -- 104.75 -61.00 90.00 50 14 \w -23.00 12.00 0.50 0.48 -- 45.20 -28.00 65.00 70 15 \w -29.00 28.00 0.50 0.48 -- 45.20 -19.00 -90.00 114 16 \w 37.00 70.00 0.50 0.75 -- 104.75 -61.00 30.00 66 17 \w 98.00 177.00 0.50 0.75 -- 104.75 15.00 -30.00 158 18 \w 33.00 119.00 0.50 0.48 -- 45.20 28.00-132.00 172 19 \w 98.00 124.00 0.50 0.75 -- 104.75 45.00-180.00 52 20 \w 125.00 176.00 0.50 0.75 -- 104.75 45.00-180.00 102 21 \w 91.00 172.00 0.50 0.75 -- 104.75 28.00-132.00 162 22 \w 91.00 175.00 0.50 0.75 -- 104.75 15.00 0.00 168 23 \w -31.00 17.00 0.50 0.48 -- -45.20 28.00-132.00 96 24 \w -58.00 0.00 0.50 0.48 -- -45.20 57.00 -90.00 116 25 \w -109.00 -33.00 0.50 0.75 -- -102.00 125.00-150.00 152 26 \w -57.00 -32.00 0.50 0.75 -- -102.00 125.00-120.00 50 27 \w -97.00 -71.00 0.50 0.75 -- -102.00 125.00-120.00 52 28 \w -109.00 -47.00 0.50 0.75 -- -102.00 125.00 -60.00 124 29 \w -132.00 -64.00 0.50 0.75 -- -102.00 154.00 54.24 136 30 \w -108.00 -38.00 0.50 0.75 -- -102.00 125.00 120.00 140 31 \w -112.00 -37.00 0.50 0.75 -- -102.00 125.00 150.00 150 32 \w -75.00 -49.00 0.50 0.48 -- -45.20 125.00 60.00 52 33 \w -112.00 -32.00 0.50 0.75 -- -102.00 125.00 -30.00 160 34 \w -112.00 -33.00 0.50 0.75 -- -102.00 125.00 -90.00 158 35 \w -119.00 -35.00 0.50 0.48 -- -45.20 -28.00 65.00 168 36 \w -116.00 -72.00 0.50 0.48 -- -45.20 -57.00 120.00 88 37 \w -139.00 -99.00 0.50 0.75 -- -102.00 -77.00 120.00 80 38 \w -170.00-144.00 0.50 0.75 -- -102.00 -77.00 120.00 52 39 \w -153.00-115.00 0.50 0.75 -- -102.00 -28.00 65.00 76 40 \w -175.00 -84.00 0.50 0.75 -- -102.00 -94.00 -30.00 182 41 \w -162.00-136.00 0.50 0.75 -- -102.00-125.00-180.00 52 42 \w -109.00 -74.00 0.50 0.75 -- -102.00-125.00-180.00 70 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0725203000 _diffrn_orient_matrix_UB_12 0.0546986000 _diffrn_orient_matrix_UB_13 -0.0214023000 _diffrn_orient_matrix_UB_21 0.0992341000 _diffrn_orient_matrix_UB_22 0.1011650000 _diffrn_orient_matrix_UB_23 0.0142510000 _diffrn_orient_matrix_UB_31 0.0119219000 _diffrn_orient_matrix_UB_32 -0.0281981000 _diffrn_orient_matrix_UB_33 -0.0650502000 _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 0.0357 _diffrn_reflns_av_unetI/netI 0.0354 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.944 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 58351 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.944 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.507 _diffrn_reflns_theta_min 3.397 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_target Mo _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.622 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.94603 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear dark black' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.223 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1590 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.667 _refine_diff_density_min -0.327 _refine_diff_density_rms 0.048 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1477 _refine_ls_number_reflns 16404 _refine_ls_number_restraints 2279 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.1100 _refine_ls_R_factor_gt 0.0880 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1426P)^2^+1.3752P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2637 _refine_ls_wR_factor_ref 0.2831 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11032 _reflns_number_total 16404 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6py00399k2.cif _cod_data_source_block clp+tcnq _cod_original_cell_volume 4079.80(15) _cod_original_formula_sum 'C97 H89.50 N8.50 O8' _cod_database_code 1577334 _shelx_shelxl_version_number 2019/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.964 _shelx_estimated_absorpt_t_min 0.940 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C82-C83 = C82-C81 = C80-C79 = C84-C79 1.47 with sigma of 0.01 C82-C88 = C84-C83 = C80-C81 = C85-C79 1.34 with sigma of 0.01 C88-C89 = C90-C88 = C87-C85 = C86-C85 1.43 with sigma of 0.01 C84-C81 \\sim C80-C83 with sigma of 0.01 O2-C23 \\sim O2-C23A with sigma of 0.01 O3-C24 \\sim O3-C24A with sigma of 0.01 3. Restrained planarity N1, N2, N3, N4, C79, C80, C81, C82, C83, C84, C85, C86, C87, C88, C89, C90 with sigma of 0.01 N1A, C86A, C85A, C79A, C87A, C80A, C84A, N2A, C81A, C83A, C82A, C88A, C89A, C90A, N3A, N4A with sigma of 0.01 C88A, N1A, C86A, C85A, C79A, C87A, C80A, C84A, N2A, C81A, C83A, C82A, C89A, C90A, N3A, N4A with sigma of 0.01 4. Uiso/Uaniso restraints and constraints N1 \\sim N2 \\sim N3 \\sim N4 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim N1A \\sim N2A \\sim N3A \\sim N4A \\sim C79A \\sim C80A \\sim C81A \\sim C82A \\sim C83A \\sim C84A \\sim C85A \\sim C86A \\sim C87A \\sim C88A \\sim C89A \\sim C90A: within 2.3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.3A C39 \\sim C78 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim O5A \\sim O6A \\sim O7A \\sim O8A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim C71A \\sim C72A \\sim C73A \\sim C74A \\sim C75A \\sim C76A \\sim C77A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O2 \\sim C23 \\sim C23A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O3 \\sim C24 \\sim C24A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 5. Same fragment restrains {C39, C78, O5A, O6A, O7A, O8A, C40A, C41A, C42A, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A, C53A, C54A, C55A, C56A, C57A, C58A, C59A, C60A, C61A, C62A, C63A, C64A, C65A, C66A, C67A, C68A, C69A, C70A, C71A, C72A, C73A, C74A, C75A, C76A, C77A} sigma for 1-2: 0.01, 1-3: 0.01 as in {C39, C78, O5, O6, O7, O8, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64, C65, C66, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77} {N1A, N2A, N3A, N4A, C79A, C80A, C81A, C82A, C83A, C84A, C85A, C86A, C87A, C88A, C89A, C90A} sigma for 1-2: 0.01, 1-3: 0.01 as in {N1, N2, N3, N4, C79, C80, C81, C82, C83, C84, C85, C86, C87, C88, C89, C90} 6. Others Sof(H39C)=Sof(H39D)=Sof(H78C)=Sof(H78D)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)= Sof(C40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)= Sof(C45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(C49A)= Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(C52A)=Sof(C53A)=Sof(H53A)= Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(C56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)= Sof(H58A)=Sof(C59A)=Sof(C60A)=Sof(C61A)=Sof(H61D)=Sof(H61E)=Sof(H61F)= Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63A)=Sof(H63D)=Sof(H63E)= Sof(H63F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65A)=Sof(H65C)= Sof(H65D)=Sof(C66A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)= Sof(C70A)=Sof(H70A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(C73A)=Sof(H73A)= Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(C76A)=Sof(H76A)=Sof(C77A)=Sof(H77A)=1-FVAR(1) Sof(H39A)=Sof(H39B)=Sof(H78A)=Sof(H78B)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)= Sof(C40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(C45)= Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(H50A)= Sof(H50B)=Sof(C51)=Sof(C52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)= Sof(C56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(C60)=Sof(C61)= Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)= Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)= Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=Sof(C69)= Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(C73)=Sof(H73)=Sof(C74)= Sof(H74)=Sof(C75)=Sof(C76)=Sof(H76)=Sof(C77)=Sof(H77)=FVAR(1) Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(2) Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(2) Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(3) Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(3) Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(N4A)=Sof(C79A)=Sof(C80A)=Sof(H80A)=Sof(C81A)= Sof(H81A)=Sof(C82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=Sof(C85A)= Sof(C86A)=Sof(C87A)=Sof(C88A)=Sof(C89A)=Sof(C90A)=0.5*(1-FVAR(5)) Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C79)=Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81)= Sof(C82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(C86)=Sof(C87)= Sof(C88)=Sof(C89)=Sof(C90)=0.5*FVAR(5) 7.a Secondary CH2 refined with riding coordinates: C11(H11A,H11B), C26(H26A,H26B), C39(H39A,H39B), C39(H39C,H39D), C78(H78A, H78B), C78(H78C,H78D), C50(H50A,H50B), C65(H65A,H65B), C50A(H50C,H50D), C65A(H65C,H65D) 7.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C7(H7), C8(H8), C14(H14), C15(H15), C18(H18), C19(H19), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C42(H42), C43(H43), C46(H46), C47(H47), C53(H53), C54(H54), C57(H57), C58(H58), C67(H67), C68(H68), C70(H70), C71(H71), C73(H73), C74(H74), C76(H76), C77(H77), C80A(H80A), C81A(H81A), C83A(H83A), C84A(H84A), C80(H80), C81(H81), C83(H83), C84(H84), C42A(H42A), C43A(H43A), C46A(H46A), C47A(H47A), C53A(H53A), C54A(H54A), C57A(H57A), C58A(H58A), C67A(H67A), C68A(H68A), C70A(H70A), C71A(H71A), C73A(H73A), C74A(H74A), C76A(H76A), C77A(H77A) 7.c Idealised Me refined as rotating group: C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C61(H61A,H61B,H61C), C62(H62A,H62B, H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C23(H23A,H23B,H23C), C24(H24A, H24B,H24C), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C61A(H61D,H61E,H61F), C62A(H62D,H62E,H62F), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F) ; _smtbx_masks_special_details ; A solvent mask was calculated and 293 electrons were found in a volume of 1125\%A^3^ in 1 void per unit cell. This is consistent with the presence of 6.5[CH3CN] per Asymmetric Unit which account for 286 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL wjs-2_0408_auto_a.res in P-1 clp+tcnq.res created by SHELXL-2019/3 at 19:16:18 on 14-Apr-2025 REM Old TITL wjs-2_0408_auto in P-1 REM SHELXT solution in P-1: R1 0.390, Rweak 0.087, Alpha 0.121 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C87 N20 O7 CELL 1.54184 13.7704 14.3626 23.1211 100.012 99.963 110.512 ZERR 2 0.0003 0.0003 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 194 179 17 16 SIMU 0.01 0.02 2.3 N1 > C90 N1A > N4A C79A > C90A SIMU 0.01 0.02 2 C39 > C77 O5A > C77A FLAT 0.01 N1 N2 N3 N4 C79 C80 C81 C82 C83 C84 C85 C86 C87 C88 C89 C90 DFIX 1.47 0.01 C82 C83 C82 C81 C80 C79 C84 C79 DFIX 1.34 0.01 C82 C88 C84 C83 C80 C81 C85 C79 SADI 0.01 C84 C81 C80 C83 DFIX 1.43 0.01 C88 C89 C90 C88 C87 C85 C86 C85 FLAT 0.01 N1A C86A C85A C79A C87A C80A C84A N2A C81A C83A C82A C88A C89A = C90A N3A N4A FLAT 0.01 C88A N1A C86A C85A C79A C87A C80A C84A N2A C81A C83A C82A C89A = C90A N3A N4A SIMU 0.01 0.02 2 O2 C23 C23A SADI 0.01 O2 C23 O2 C23A SADI 0.01 O3 C24 O3 C24A SIMU 0.01 0.02 2 O3 C24 C24A L.S. 10 0 0 PLAN 2 SIZE 0.06 0.07 0.1 TEMP -123.15(10) CONF list 4 MORE -1 BOND $H ABIN fmap 2 53 acta OMIT -13 3 11 OMIT -7 -1 14 OMIT -6 -4 1 OMIT -6 2 3 OMIT -6 5 6 OMIT -5 2 8 OMIT -4 -1 9 OMIT -4 6 5 OMIT -3 -3 1 OMIT -3 2 5 OMIT -2 -5 6 OMIT -2 -3 9 OMIT -2 -1 3 OMIT -2 5 17 OMIT -1 -5 6 OMIT -1 -4 11 OMIT -1 0 2 OMIT 0 -8 14 OMIT 0 -7 6 OMIT 0 -3 1 OMIT 0 -2 1 OMIT 0 -2 9 OMIT 0 -1 3 OMIT 0 -1 6 OMIT 0 -1 10 OMIT 0 0 1 OMIT 0 2 4 OMIT 1 -1 13 OMIT 1 0 11 OMIT 1 1 0 OMIT 2 0 0 OMIT 2 1 1 OMIT 2 3 3 OMIT 3 -6 7 OMIT 3 -2 5 OMIT 5 -6 1 OMIT 5 1 5 OMIT 7 -8 1 OMIT 7 -2 7 OMIT 2 2 1 OMIT 0 -1 2 OMIT -4 2 5 OMIT 3 3 1 OMIT -1 -6 8 REM REM REM WGHT 0.142600 1.375200 FVAR 0.29665 0.36254 0.36379 0.83146 0.64763 O1 4 0.277698 -0.065942 0.827538 11.00000 0.15027 0.08006 = 0.09855 0.01093 0.02439 0.04948 O2 4 0.726465 0.300878 1.107944 11.00000 0.07227 0.11735 = 0.11939 0.05632 0.01875 0.02738 O3 4 0.322373 0.074171 1.128158 11.00000 0.08748 0.06537 = 0.12335 0.05057 0.04264 0.04202 O4 4 0.471017 0.614109 1.069293 11.00000 0.15469 0.05162 = 0.10441 0.02411 0.01033 0.05120 C1 1 0.449276 0.045697 0.884366 11.00000 0.11854 0.05926 = 0.08930 0.03643 0.03853 0.05777 C2 1 0.344755 -0.009147 0.883206 11.00000 0.11844 0.05393 = 0.08895 0.02039 0.02606 0.04625 C3 1 0.308975 -0.007058 0.937220 11.00000 0.09314 0.05527 = 0.09988 0.01841 0.02200 0.03284 AFIX 43 H3 2 0.236926 -0.047928 0.935677 11.00000 -1.20000 AFIX 0 C4 1 0.377700 0.053310 0.991022 11.00000 0.08363 0.05429 = 0.09744 0.03152 0.03192 0.04094 AFIX 43 H4 2 0.352669 0.052993 1.026812 11.00000 -1.20000 AFIX 0 C5 1 0.484270 0.116136 0.995771 11.00000 0.08419 0.05648 = 0.09017 0.04212 0.03056 0.04723 C6 1 0.519971 0.109015 0.940683 11.00000 0.09769 0.06167 = 0.10022 0.04872 0.03718 0.05146 C7 1 0.628046 0.169597 0.946236 11.00000 0.09997 0.09698 = 0.10876 0.06690 0.04897 0.05866 AFIX 43 H7 2 0.654661 0.167033 0.910982 11.00000 -1.20000 AFIX 0 C8 1 0.695587 0.231392 0.999839 11.00000 0.08205 0.11577 = 0.12185 0.07390 0.03999 0.04515 AFIX 43 H8 2 0.768359 0.270148 1.001627 11.00000 -1.20000 AFIX 0 C9 1 0.659492 0.238734 1.052386 11.00000 0.06906 0.08457 = 0.09544 0.04826 0.01911 0.03350 C10 1 0.554293 0.182536 1.051569 11.00000 0.07364 0.06205 = 0.09012 0.04418 0.02407 0.03846 C11 1 0.518087 0.191168 1.109939 11.00000 0.07606 0.06139 = 0.08874 0.04067 0.02206 0.03831 AFIX 23 H11A 2 0.580964 0.237932 1.143433 11.00000 -1.20000 H11B 2 0.494516 0.122570 1.118446 11.00000 -1.20000 AFIX 0 C12 1 0.427799 0.229738 1.111380 11.00000 0.07106 0.06047 = 0.07528 0.02953 0.01547 0.03697 C13 1 0.332481 0.170199 1.120525 11.00000 0.07854 0.05933 = 0.09063 0.03006 0.02456 0.03702 C14 1 0.249705 0.205011 1.121893 11.00000 0.07479 0.07125 = 0.11446 0.03076 0.02953 0.03841 AFIX 43 H14 2 0.184791 0.162327 1.128940 11.00000 -1.20000 AFIX 0 C15 1 0.260925 0.299293 1.113257 11.00000 0.07888 0.07182 = 0.11782 0.01928 0.01260 0.04587 AFIX 43 H15 2 0.203102 0.320789 1.113481 11.00000 -1.20000 AFIX 0 C16 1 0.356746 0.365287 1.104017 11.00000 0.08962 0.05993 = 0.07714 0.01486 0.00722 0.04390 C17 1 0.442266 0.331161 1.105225 11.00000 0.07661 0.05680 = 0.06989 0.02023 0.00706 0.03340 C18 1 0.541397 0.400969 1.101769 11.00000 0.08751 0.05693 = 0.07729 0.02458 0.01034 0.03288 AFIX 43 H18 2 0.601755 0.382739 1.106766 11.00000 -1.20000 AFIX 0 C19 1 0.552401 0.494605 1.091344 11.00000 0.10081 0.05066 = 0.07749 0.01976 0.01122 0.02524 AFIX 43 H19 2 0.620087 0.540197 1.089005 11.00000 -1.20000 AFIX 0 C20 1 0.465095 0.524164 1.084067 11.00000 0.13056 0.04645 = 0.07605 0.01442 0.00345 0.04580 C21 1 0.369369 0.463652 1.092889 11.00000 0.10777 0.05942 = 0.08612 0.01400 0.00673 0.04922 C22 1 0.172301 -0.131766 0.826160 11.00000 0.12090 0.11099 = 0.13175 -0.01760 0.01418 0.02352 AFIX 137 H22A 2 0.136363 -0.176346 0.785093 11.00000 -1.50000 H22B 2 0.131993 -0.090313 0.837621 11.00000 -1.50000 H22C 2 0.175749 -0.174105 0.854815 11.00000 -1.50000 AFIX 0 C25 1 0.569942 0.676406 1.058670 11.00000 0.16960 0.05451 = 0.09590 0.03257 0.01134 0.04378 AFIX 137 H25A 2 0.586923 0.636113 1.026115 11.00000 -1.50000 H25B 2 0.627533 0.699239 1.095886 11.00000 -1.50000 H25C 2 0.563006 0.736459 1.046744 11.00000 -1.50000 AFIX 0 C26 1 0.483471 0.036579 0.825673 11.00000 0.13571 0.07483 = 0.09808 0.03871 0.04627 0.06912 AFIX 23 H26A 2 0.446197 -0.035392 0.800938 11.00000 -1.20000 H26B 2 0.561447 0.052941 0.835049 11.00000 -1.20000 AFIX 0 C27 1 0.459475 0.107124 0.788740 11.00000 0.11222 0.07215 = 0.08702 0.03542 0.04214 0.05828 C28 1 0.406825 0.073140 0.728763 11.00000 0.11826 0.06731 = 0.09397 0.02960 0.05059 0.05008 AFIX 43 H28 2 0.384525 0.002582 0.708990 11.00000 -1.20000 AFIX 0 C29 1 0.384470 0.139271 0.695219 11.00000 0.10576 0.07670 = 0.08036 0.02795 0.03393 0.04637 AFIX 43 H29 2 0.346964 0.112677 0.653549 11.00000 -1.20000 AFIX 0 C30 1 0.416368 0.242125 0.722136 11.00000 0.09648 0.07055 = 0.07641 0.03115 0.03391 0.04721 C31 1 0.473067 0.278066 0.781955 11.00000 0.11491 0.06658 = 0.08812 0.03217 0.02687 0.05131 AFIX 43 H31 2 0.497883 0.349162 0.801219 11.00000 -1.20000 AFIX 0 C32 1 0.494732 0.212243 0.814752 11.00000 0.12366 0.06673 = 0.08351 0.03107 0.02346 0.05619 AFIX 43 H32 2 0.534616 0.239485 0.855995 11.00000 -1.20000 AFIX 0 C33 1 0.387477 0.313186 0.688705 11.00000 0.09000 0.06745 = 0.07694 0.02371 0.02483 0.04301 C34 1 0.393163 0.309868 0.630449 11.00000 0.09282 0.07035 = 0.08306 0.02646 0.02887 0.04270 AFIX 43 H34 2 0.416139 0.261267 0.610010 11.00000 -1.20000 AFIX 0 C35 1 0.366169 0.375851 0.600234 11.00000 0.09156 0.07021 = 0.07088 0.02841 0.02450 0.03464 AFIX 43 H35 2 0.371702 0.372045 0.559572 11.00000 -1.20000 AFIX 0 C36 1 0.331459 0.446941 0.627684 11.00000 0.07107 0.06333 = 0.07961 0.02723 0.01422 0.02698 C37 1 0.326133 0.451553 0.686987 11.00000 0.11723 0.08519 = 0.08615 0.03770 0.03868 0.06527 AFIX 43 H37 2 0.302186 0.499508 0.707221 11.00000 -1.20000 AFIX 0 C38 1 0.355584 0.386480 0.717313 11.00000 0.12634 0.08140 = 0.07676 0.03441 0.03470 0.06405 AFIX 43 H38 2 0.353850 0.392294 0.758649 11.00000 -1.20000 AFIX 0 SAME 0.01 0.01 C39 C78 O5A > C77A C39 1 0.299070 0.518624 0.594857 11.00000 0.07389 0.06382 = 0.08319 0.03011 0.00746 0.02300 PART 1 AFIX 23 H39A 2 0.349799 0.590360 0.614664 21.00000 -1.20000 H39B 2 0.304290 0.502504 0.552385 21.00000 -1.20000 AFIX 23 PART 2 H39C 2 0.342402 0.590667 0.618234 -21.00000 -1.20000 H39D 2 0.314594 0.509957 0.554478 -21.00000 -1.20000 AFIX 0 PART 0 C78 1 0.277617 0.499668 1.091052 11.00000 0.12349 0.07100 = 0.12707 0.02766 0.01688 0.06483 PART 1 AFIX 23 H78A 2 0.245585 0.485529 1.125378 21.00000 -1.20000 H78B 2 0.305179 0.574744 1.095270 21.00000 -1.20000 AFIX 23 PART 2 H78C 2 0.307064 0.574902 1.095841 -21.00000 -1.20000 H78D 2 0.248330 0.486843 1.126429 -21.00000 -1.20000 AFIX 0 PART 1 O5 4 0.256303 0.648743 0.680444 21.00000 0.07548 0.06820 = 0.09537 0.01746 0.00250 0.03015 O6 4 -0.163093 0.193140 0.422290 21.00000 0.08904 0.08198 = 0.07222 0.01668 -0.00083 0.01663 O7 4 -0.303208 0.441856 0.560365 21.00000 0.10237 0.08581 = 0.11384 0.03935 0.01504 0.04345 O8 4 -0.248561 -0.027594 0.657526 21.00000 0.07903 0.06600 = 0.12151 0.03024 0.01467 0.01698 C40 1 0.186268 0.509932 0.594799 21.00000 0.07461 0.05871 = 0.07896 0.02540 0.00102 0.02218 C41 1 0.167195 0.576750 0.635550 21.00000 0.07301 0.05519 = 0.08098 0.02449 -0.00513 0.02310 C42 1 0.061322 0.570202 0.634647 21.00000 0.07570 0.05572 = 0.08050 0.02382 0.00167 0.01805 AFIX 43 H42 2 0.049244 0.617872 0.663562 21.00000 -1.20000 AFIX 0 C43 1 -0.022898 0.493676 0.591183 21.00000 0.06987 0.05625 = 0.07686 0.02171 0.00280 0.02363 AFIX 43 H43 2 -0.093094 0.491365 0.589730 21.00000 -1.20000 AFIX 0 C44 1 -0.010814 0.419767 0.549402 21.00000 0.07464 0.05723 = 0.07616 0.02221 -0.00128 0.02161 C45 1 0.096613 0.429298 0.549983 21.00000 0.07647 0.05507 = 0.07412 0.03061 0.00305 0.02293 C46 1 0.112918 0.361238 0.505697 21.00000 0.07667 0.06295 = 0.08310 0.02949 0.00387 0.02380 AFIX 43 H46 2 0.184041 0.368861 0.504988 21.00000 -1.20000 AFIX 0 C47 1 0.029179 0.284074 0.463433 21.00000 0.08613 0.06267 = 0.07815 0.02322 0.00646 0.02508 AFIX 43 H47 2 0.042662 0.239710 0.433184 21.00000 -1.20000 AFIX 0 C48 1 -0.076929 0.269274 0.464022 21.00000 0.07888 0.06583 = 0.07082 0.01758 -0.00118 0.02236 C49 1 -0.099314 0.334410 0.505544 21.00000 0.07646 0.06144 = 0.07049 0.02807 -0.00224 0.02041 C50 1 -0.215156 0.320776 0.504102 21.00000 0.07492 0.06994 = 0.08412 0.02282 -0.00798 0.02186 AFIX 23 H50A 2 -0.223894 0.383068 0.495724 21.00000 -1.20000 H50B 2 -0.262542 0.262375 0.469173 21.00000 -1.20000 AFIX 0 C51 1 -0.256034 0.302198 0.559466 21.00000 0.06911 0.06663 = 0.08933 0.02840 0.00004 0.02488 C52 1 -0.300681 0.365507 0.585898 21.00000 0.07832 0.07975 = 0.10424 0.03465 0.00969 0.03481 C53 1 -0.331343 0.355015 0.640643 21.00000 0.06950 0.08733 = 0.10464 0.03095 0.00715 0.02378 AFIX 43 H53 2 -0.353634 0.403894 0.661414 21.00000 -1.20000 AFIX 0 C54 1 -0.328534 0.273944 0.663248 21.00000 0.06275 0.08792 = 0.10492 0.03094 0.00570 0.02270 AFIX 43 H54 2 -0.352920 0.266033 0.698798 21.00000 -1.20000 AFIX 0 C55 1 -0.291248 0.201237 0.636514 21.00000 0.05116 0.07197 = 0.09894 0.03326 0.00326 0.02495 C56 1 -0.253799 0.215632 0.582072 21.00000 0.05429 0.07251 = 0.09839 0.02958 -0.00228 0.02055 C57 1 -0.218802 0.144454 0.554143 21.00000 0.05261 0.06821 = 0.10792 0.02822 -0.00248 0.01184 AFIX 43 H57 2 -0.195171 0.152270 0.518368 21.00000 -1.20000 AFIX 0 C58 1 -0.217564 0.061878 0.577390 21.00000 0.05921 0.07371 = 0.11784 0.02453 -0.00011 0.01404 AFIX 43 H58 2 -0.195924 0.012363 0.556724 21.00000 -1.20000 AFIX 0 C59 1 -0.248611 0.051690 0.631924 21.00000 0.05490 0.06883 = 0.12422 0.03950 0.00330 0.01790 C60 1 -0.288437 0.116503 0.659178 21.00000 0.04688 0.08374 = 0.11553 0.04472 0.00846 0.01980 C61 1 0.240189 0.724018 0.720969 21.00000 0.08923 0.07083 = 0.10315 0.01456 0.01160 0.04231 AFIX 137 H61A 2 0.201723 0.757260 0.697927 21.00000 -1.50000 H61B 2 0.309721 0.775620 0.745816 21.00000 -1.50000 H61C 2 0.197910 0.691547 0.747361 21.00000 -1.50000 AFIX 0 C62 1 -0.138648 0.121083 0.382045 21.00000 0.09287 0.08448 = 0.09509 0.01362 0.00525 0.02768 AFIX 137 H62A 2 -0.205471 0.066064 0.356477 21.00000 -1.50000 H62B 2 -0.096746 0.091565 0.405936 21.00000 -1.50000 H62C 2 -0.097069 0.156515 0.356294 21.00000 -1.50000 AFIX 0 C63 1 -0.351937 0.509294 0.587077 21.00000 0.12936 0.08290 = 0.13042 0.02308 0.03515 0.05654 AFIX 137 H63A 2 -0.319159 0.577567 0.580147 21.00000 -1.50000 H63B 2 -0.340027 0.515116 0.630820 21.00000 -1.50000 H63C 2 -0.429111 0.480161 0.568072 21.00000 -1.50000 AFIX 0 C64 1 -0.198910 -0.094339 0.628977 21.00000 0.08034 0.06272 = 0.13517 0.00451 0.03648 0.02362 AFIX 137 H64A 2 -0.231627 -0.118593 0.585152 21.00000 -1.50000 H64B 2 -0.210665 -0.153440 0.646632 21.00000 -1.50000 H64C 2 -0.121765 -0.054908 0.636361 21.00000 -1.50000 AFIX 0 C65 1 -0.323640 0.106642 0.718810 21.00000 0.04784 0.10232 = 0.13371 0.06401 0.02991 0.02756 AFIX 23 H65A 2 -0.382445 0.130935 0.719903 21.00000 -1.20000 H65B 2 -0.351198 0.033463 0.719723 21.00000 -1.20000 AFIX 0 C66 1 -0.232826 0.167704 0.773116 21.00000 0.04394 0.10130 = 0.13495 0.07354 0.02953 0.02787 C67 1 -0.242293 0.234793 0.817453 21.00000 0.04988 0.11051 = 0.12525 0.07684 0.03276 0.04242 AFIX 43 H67 2 -0.308731 0.242296 0.814241 21.00000 -1.20000 AFIX 0 C68 1 -0.157188 0.294525 0.868618 21.00000 0.06133 0.10933 = 0.13077 0.07655 0.02191 0.04664 AFIX 43 H68 2 -0.169145 0.333845 0.902097 21.00000 -1.20000 AFIX 0 C69 1 -0.053483 0.295891 0.870087 21.00000 0.05994 0.09395 = 0.13603 0.07591 0.03488 0.03564 C70 1 -0.045230 0.231143 0.823634 21.00000 0.05407 0.10064 = 0.13065 0.09173 0.02935 0.02537 AFIX 43 H70 2 0.022400 0.227337 0.824151 21.00000 -1.20000 AFIX 0 C71 1 -0.132222 0.169286 0.774666 21.00000 0.05533 0.10369 = 0.14194 0.07444 0.02383 0.03150 AFIX 43 H71 2 -0.121664 0.127429 0.741740 21.00000 -1.20000 AFIX 0 C72 1 0.035405 0.346471 0.926047 21.00000 0.06055 0.09415 = 0.13418 0.07320 0.03163 0.03847 C73 1 0.011968 0.394889 0.979071 21.00000 0.08458 0.08721 = 0.15082 0.04330 0.03820 0.06422 AFIX 43 H73 2 -0.058361 0.392120 0.977709 21.00000 -1.20000 AFIX 0 C74 1 0.090608 0.443806 1.030259 21.00000 0.09430 0.08449 = 0.15414 0.03223 0.03387 0.07623 AFIX 43 H74 2 0.076504 0.477469 1.065030 21.00000 -1.20000 AFIX 0 C75 1 0.194113 0.445301 1.032495 21.00000 0.08829 0.07326 = 0.12449 0.04243 0.02829 0.06778 C76 1 0.215719 0.458234 0.978446 21.00000 0.07865 0.06883 = 0.11757 0.06564 0.03325 0.03063 AFIX 43 H76 2 0.285313 0.502160 0.977701 21.00000 -1.20000 AFIX 0 C77 1 0.136333 0.407406 0.924032 21.00000 0.06562 0.07758 = 0.12256 0.07528 0.03253 0.02265 AFIX 43 H77 2 0.152025 0.414939 0.886269 21.00000 -1.20000 AFIX 0 C23 1 0.816188 0.394407 1.108296 31.00000 0.06416 0.10593 = 0.13704 0.04204 0.01572 0.01551 AFIX 137 H23A 2 0.870805 0.375525 1.093275 31.00000 -1.50000 H23B 2 0.847535 0.438243 1.149819 31.00000 -1.50000 H23C 2 0.790042 0.431810 1.082028 31.00000 -1.50000 AFIX 0 C24 1 0.221529 0.005145 1.130035 41.00000 0.08836 0.08852 = 0.16704 0.07055 0.06405 0.04333 AFIX 137 H24A 2 0.195304 0.038373 1.160945 41.00000 -1.50000 H24B 2 0.228302 -0.056146 1.140178 41.00000 -1.50000 H24C 2 0.170820 -0.014814 1.090288 41.00000 -1.50000 AFIX 0 PART 2 C23A 1 0.839571 0.350470 1.108273 -31.00000 0.08330 0.11745 = 0.15184 0.06677 0.02127 0.02035 AFIX 137 H23D 2 0.866577 0.297793 1.095037 -31.00000 -1.50000 H23E 2 0.881224 0.391265 1.149454 -31.00000 -1.50000 H23F 2 0.846511 0.395498 1.080546 -31.00000 -1.50000 AFIX 0 C24A 1 0.265976 0.043300 1.170755 -41.00000 0.11692 0.07952 = 0.13764 0.07331 0.04349 0.04238 AFIX 137 H24D 2 0.285653 0.102179 1.205451 -41.00000 -1.50000 H24E 2 0.283814 -0.010806 1.184634 -41.00000 -1.50000 H24F 2 0.188830 0.016833 1.152115 -41.00000 -1.50000 AFIX 0 PART -2 N1A 3 -0.457071 -0.288197 0.516153 -50.50000 0.10090 0.08782 = 0.09010 0.02816 0.00547 0.04156 N2A 3 -0.571014 -0.118589 0.641717 -50.50000 0.04452 0.04805 = 0.07652 0.02102 0.04729 0.00968 N3A 3 -0.432821 0.147168 0.332075 -50.50000 0.12848 0.04635 = 0.12482 -0.00072 0.08068 -0.01498 N4A 3 -0.549554 0.322567 0.460664 -50.50000 0.09902 0.07167 = 0.09136 0.02126 0.03266 0.03061 C79A 1 -0.505090 -0.061537 0.517557 -50.50000 0.06034 0.06442 = 0.06555 0.00180 -0.00236 0.02898 C80A 1 -0.470660 -0.060342 0.461974 -50.50000 0.06380 0.06614 = 0.06611 0.00484 -0.00202 0.03338 AFIX 43 H80A 2 -0.449614 -0.113587 0.445766 -50.50000 -1.20000 AFIX 0 C81A 1 -0.467147 0.012283 0.432431 -50.50000 0.06792 0.06639 = 0.06891 0.00855 0.00215 0.03336 AFIX 43 H81A 2 -0.443597 0.008866 0.396144 -50.50000 -1.20000 AFIX 0 C82A 1 -0.498163 0.096645 0.453875 -50.50000 0.06388 0.05875 = 0.07172 0.00563 0.00933 0.02178 C83A 1 -0.532818 0.095938 0.509728 -50.50000 0.05925 0.06119 = 0.06786 0.00771 0.00219 0.03381 AFIX 43 H83A 2 -0.553780 0.149229 0.525964 -50.50000 -1.20000 AFIX 0 C84A 1 -0.536245 0.022752 0.539134 -50.50000 0.06496 0.06018 = 0.06600 0.00465 -0.00385 0.02935 AFIX 43 H84A 2 -0.559856 0.025875 0.575404 -50.50000 -1.20000 AFIX 0 C85A 1 -0.508425 -0.133562 0.546802 -50.50000 0.05083 0.05699 = 0.06258 0.00435 -0.00474 0.01970 C86A 1 -0.478477 -0.217023 0.526689 -50.50000 0.06381 0.06169 = 0.06959 0.00624 0.00198 0.02111 C87A 1 -0.543578 -0.128369 0.601143 -50.50000 0.05408 0.05238 = 0.06868 -0.00070 0.00162 0.00623 C88A 1 -0.495194 0.170534 0.424333 -50.50000 0.07326 0.05875 = 0.07695 0.00461 0.01963 0.00872 C89A 1 -0.460568 0.167384 0.369835 -50.50000 0.09685 0.05606 = 0.09138 0.00718 0.03826 -0.01246 C90A 1 -0.524604 0.253852 0.443557 -50.50000 0.07634 0.06314 = 0.07864 0.00714 0.01943 0.01054 SAME 0.01 0.01 N1A > N4A C79A > C90A PART -1 N1 3 -0.425926 -0.331086 0.558940 50.50000 0.10028 0.06960 = 0.09321 0.01857 0.00977 0.03726 N2 3 -0.546197 -0.181920 0.692481 50.50000 0.10454 0.06824 = 0.08041 0.02296 0.03220 0.03421 N3 3 -0.461749 0.107873 0.365029 50.50000 0.10320 0.09242 = 0.10696 0.01640 0.04671 -0.01356 N4 3 -0.575688 0.243902 0.494662 50.50000 0.10306 0.07324 = 0.09116 0.02429 0.03245 0.04707 C79 1 -0.495799 -0.120083 0.562859 50.50000 0.05558 0.05444 = 0.05781 0.00305 0.00060 0.01691 C80 1 -0.464550 -0.121209 0.505871 50.50000 0.05794 0.05610 = 0.06921 0.00875 0.00518 0.02480 AFIX 43 H80 2 -0.439964 -0.172396 0.490815 50.50000 -1.20000 AFIX 0 C81 1 -0.469013 -0.053206 0.473840 50.50000 0.05930 0.06476 = 0.06595 0.00773 -0.00446 0.03188 AFIX 43 H81 2 -0.447450 -0.058044 0.436937 50.50000 -1.20000 AFIX 0 C82 1 -0.505416 0.027782 0.493028 50.50000 0.05818 0.05818 = 0.06421 0.00386 0.00062 0.02425 C83 1 -0.536835 0.029060 0.550237 50.50000 0.07030 0.05848 = 0.06425 0.00328 0.00048 0.03271 AFIX 43 H83 2 -0.561423 0.080242 0.565297 50.50000 -1.20000 AFIX 0 C84 1 -0.532304 -0.038967 0.582155 50.50000 0.06579 0.06051 = 0.06475 0.01183 0.00387 0.02970 AFIX 43 H84 2 -0.553842 -0.034223 0.619067 50.50000 -1.20000 AFIX 0 C85 1 -0.491083 -0.187765 0.594254 50.50000 0.05650 0.05683 = 0.06274 0.00710 0.00203 0.01738 C86 1 -0.454875 -0.267042 0.574412 50.50000 0.06640 0.06211 = 0.07118 0.00839 -0.00599 0.02265 C87 1 -0.522542 -0.183821 0.649979 50.50000 0.06335 0.05832 = 0.06758 0.01980 0.01010 0.01589 C88 1 -0.510873 0.097709 0.461687 50.50000 0.06533 0.05785 = 0.07043 0.00473 0.00359 0.02477 C89 1 -0.480850 0.098038 0.406112 50.50000 0.07730 0.05816 = 0.07644 0.00929 0.03186 0.00946 C90 1 -0.546903 0.177009 0.481183 50.50000 0.07564 0.05523 = 0.07799 0.01355 0.01221 0.01598 PART 2 O5A 4 0.233207 0.638305 0.669847 -21.00000 0.07949 0.06601 = 0.09420 0.00783 -0.01011 0.02480 O6A 4 -0.138949 0.172613 0.403006 -21.00000 0.09250 0.07733 = 0.07146 -0.01039 -0.00765 0.03860 O7A 4 -0.306297 0.402974 0.538281 -21.00000 0.09775 0.06714 = 0.09109 0.01475 0.00939 0.04224 O8A 4 -0.236175 -0.060612 0.635207 -21.00000 0.08015 0.06477 = 0.16537 0.04341 0.00159 0.02304 C40A 1 0.181455 0.497947 0.586881 -21.00000 0.07450 0.05866 = 0.07785 0.02630 0.00338 0.02532 C41A 1 0.150870 0.558854 0.625188 -21.00000 0.07159 0.05798 = 0.08068 0.02289 -0.00485 0.02104 C42A 1 0.041437 0.545094 0.617377 -21.00000 0.07977 0.04994 = 0.07608 0.01415 -0.00135 0.02305 AFIX 43 H42A 2 0.021592 0.591129 0.642720 -21.00000 -1.20000 AFIX 0 C43A 1 -0.034429 0.464282 0.572662 -21.00000 0.07723 0.04680 = 0.07024 0.01737 -0.00291 0.01648 AFIX 43 H43A 2 -0.107440 0.454843 0.567948 -21.00000 -1.20000 AFIX 0 C44A 1 -0.010345 0.395527 0.533916 -21.00000 0.07495 0.05119 = 0.06760 0.02058 0.00101 0.02439 C45A 1 0.100818 0.414504 0.539283 -21.00000 0.07480 0.05641 = 0.07794 0.02791 -0.00079 0.02236 C46A 1 0.126926 0.349568 0.498351 -21.00000 0.08046 0.05997 = 0.08059 0.02005 0.00498 0.02693 AFIX 43 H46A 2 0.200159 0.360603 0.502114 -21.00000 -1.20000 AFIX 0 C47A 1 0.050513 0.270642 0.453045 -21.00000 0.08580 0.06627 = 0.08166 0.01808 0.00352 0.03308 AFIX 43 H47A 2 0.071159 0.228660 0.425380 -21.00000 -1.20000 AFIX 0 C48A 1 -0.058783 0.251039 0.447047 -21.00000 0.08488 0.06225 = 0.07104 0.01318 -0.00094 0.03176 C49A 1 -0.090962 0.308931 0.486991 -21.00000 0.07402 0.05540 = 0.07187 0.01867 -0.00327 0.02586 C50A 1 -0.210193 0.286344 0.482286 -21.00000 0.07472 0.05878 = 0.07237 0.00725 -0.01006 0.02850 AFIX 23 H50C 2 -0.224338 0.345281 0.472029 -21.00000 -1.20000 H50D 2 -0.252907 0.225583 0.447770 -21.00000 -1.20000 AFIX 0 C51A 1 -0.251839 0.266512 0.537397 -21.00000 0.06578 0.05328 = 0.08162 0.01060 -0.01131 0.02068 C52A 1 -0.296060 0.329877 0.564542 -21.00000 0.08039 0.05651 = 0.08724 0.01618 0.00205 0.02822 C53A 1 -0.335377 0.312309 0.616168 -21.00000 0.06792 0.06368 = 0.10203 0.02152 0.00162 0.01816 AFIX 43 H53A 2 -0.368472 0.354159 0.633587 -21.00000 -1.20000 AFIX 0 C54A 1 -0.325658 0.235532 0.640698 -21.00000 0.06694 0.06937 = 0.10302 0.02391 -0.00022 0.02010 AFIX 43 H54A 2 -0.348981 0.227761 0.676564 -21.00000 -1.20000 AFIX 0 C55A 1 -0.282611 0.166769 0.615499 -21.00000 0.05477 0.06243 = 0.11352 0.02887 -0.00800 0.01338 C56A 1 -0.245226 0.182172 0.561054 -21.00000 0.05577 0.05515 = 0.10103 0.02055 -0.01005 0.01638 C57A 1 -0.207017 0.112912 0.533536 -21.00000 0.05723 0.05931 = 0.12406 0.02209 -0.01331 0.01545 AFIX 43 H57A 2 -0.183496 0.121132 0.497770 -21.00000 -1.20000 AFIX 0 C58A 1 -0.202781 0.032305 0.557480 -21.00000 0.06208 0.06522 = 0.14140 0.02716 -0.01178 0.01831 AFIX 43 H58A 2 -0.175992 -0.014111 0.538345 -21.00000 -1.20000 AFIX 0 C59A 1 -0.238422 0.018812 0.610637 -21.00000 0.05784 0.06547 = 0.13882 0.04349 -0.00710 0.01236 C60A 1 -0.273758 0.085381 0.640254 -21.00000 0.05309 0.07089 = 0.12577 0.04135 -0.00453 0.01643 C61A 1 0.205070 0.700755 0.712223 -21.00000 0.09456 0.07654 = 0.10190 0.00244 -0.00766 0.02367 AFIX 137 H61D 2 0.176635 0.743855 0.692082 -21.00000 -1.50000 H61E 2 0.268645 0.744631 0.745208 -21.00000 -1.50000 H61F 2 0.150353 0.657228 0.728863 -21.00000 -1.50000 AFIX 0 C62A 1 -0.106399 0.107263 0.363367 -21.00000 0.10587 0.07920 = 0.09845 -0.01995 -0.00642 0.03900 AFIX 137 H62D 2 -0.055759 0.148907 0.343777 -21.00000 -1.50000 H62E 2 -0.169419 0.056424 0.332285 -21.00000 -1.50000 H62F 2 -0.071794 0.071835 0.386974 -21.00000 -1.50000 AFIX 0 C63A 1 -0.338810 0.479120 0.570940 -21.00000 0.15362 0.06020 = 0.11472 0.01948 0.04466 0.06186 AFIX 137 H63D 2 -0.409392 0.444346 0.577823 -21.00000 -1.50000 H63E 2 -0.342523 0.528087 0.546805 -21.00000 -1.50000 H63F 2 -0.286299 0.515941 0.610071 -21.00000 -1.50000 AFIX 0 C64A 1 -0.189516 -0.127105 0.604224 -21.00000 0.09002 0.07680 = 0.20481 0.04337 0.00611 0.03720 AFIX 137 H64D 2 -0.222605 -0.147937 0.560466 -21.00000 -1.50000 H64E 2 -0.202965 -0.188321 0.619971 -21.00000 -1.50000 H64F 2 -0.112077 -0.089098 0.611714 -21.00000 -1.50000 AFIX 0 C65A 1 -0.305987 0.076267 0.700638 -21.00000 0.04459 0.08714 = 0.15038 0.06089 0.01216 0.02209 AFIX 23 H65C 2 -0.371312 0.090817 0.699743 -21.00000 -1.20000 H65D 2 -0.323580 0.004788 0.704104 -21.00000 -1.20000 AFIX 0 C66A 1 -0.219874 0.147949 0.755286 -21.00000 0.04688 0.09819 = 0.14303 0.07477 0.02522 0.02166 C67A 1 -0.237180 0.218602 0.792991 -21.00000 0.05486 0.11503 = 0.15516 0.07516 0.01965 0.03350 AFIX 43 H67A 2 -0.303519 0.225846 0.782582 -21.00000 -1.20000 AFIX 0 C68A 1 -0.161945 0.283119 0.847549 -21.00000 0.07012 0.11156 = 0.14939 0.06849 0.02399 0.04308 AFIX 43 H68A 2 -0.178333 0.333387 0.871742 -21.00000 -1.20000 AFIX 0 C69A 1 -0.063107 0.274952 0.867103 -21.00000 0.05336 0.09103 = 0.13606 0.07982 0.03233 0.03390 C70A 1 -0.046875 0.204041 0.827174 -21.00000 0.05547 0.10278 = 0.13335 0.07980 0.02367 0.03549 AFIX 43 H70A 2 0.018753 0.195261 0.836884 -21.00000 -1.20000 AFIX 0 C71A 1 -0.121795 0.143118 0.772400 -21.00000 0.05135 0.10542 = 0.14752 0.07515 0.00957 0.03567 AFIX 43 H71A 2 -0.103850 0.096648 0.746110 -21.00000 -1.20000 AFIX 0 C72A 1 0.020504 0.341400 0.923372 -21.00000 0.05722 0.09320 = 0.13670 0.07550 0.02851 0.04112 C73A 1 0.001411 0.343519 0.982230 -21.00000 0.07148 0.11427 = 0.14884 0.06159 0.04114 0.06316 AFIX 43 H73A 2 -0.069731 0.308825 0.984978 -21.00000 -1.20000 AFIX 0 C74A 1 0.080372 0.392965 1.034796 -21.00000 0.09437 0.10613 = 0.13582 0.04759 0.03658 0.07764 AFIX 43 H74A 2 0.063483 0.388571 1.072628 -21.00000 -1.20000 AFIX 0 C75A 1 0.185478 0.449860 1.033936 -21.00000 0.09919 0.07463 = 0.12425 0.04087 0.02728 0.04991 C76A 1 0.205727 0.421987 0.979767 -21.00000 0.08322 0.11751 = 0.11752 0.06716 0.02392 -0.00476 AFIX 43 H76A 2 0.278389 0.438767 0.978608 -21.00000 -1.20000 AFIX 0 C77A 1 0.127435 0.370649 0.925999 -21.00000 0.07385 0.12693 = 0.11185 0.06892 0.03453 0.00362 AFIX 43 H77A 2 0.148513 0.355167 0.889705 -21.00000 -1.20000 AFIX 0 HKLF 4 REM wjs-2_0408_auto_a.res in P-1 REM wR2 = 0.2831, GooF = S = 1.048, Restrained GooF = 1.051 for all data REM R1 = 0.0880 for 11032 Fo > 4sig(Fo) and 0.1100 for all 16404 data REM 1477 parameters refined using 2279 restraints END WGHT 0.1426 1.3743 REM Highest difference peak 0.667, deepest hole -0.327, 1-sigma level 0.048 Q1 1 -0.4916 -0.2294 0.7259 11.00000 0.05 0.67 Q2 1 0.2168 0.3771 0.9740 11.00000 0.05 0.27 ; _shelx_res_checksum 80930 _shelx_fab_file ; -17 3 5 0.0029 0.0031 -17 3 6 0.2258 0.0006 -17 3 7 -0.4245 -0.0010 -17 3 8 0.6143 0.0014 -17 4 4 0.4937 0.0032 -17 4 5 -0.1742 0.0051 -17 4 6 0.0120 0.0022 -17 4 7 0.3253 -0.0024 -17 4 8 -0.2963 0.0013 -17 5 5 0.3652 0.0028 -17 5 6 0.2795 0.0011 -17 5 7 -0.1257 -0.0047 -17 6 3 0.5008 0.0021 -17 7 2 0.4889 0.0025 -17 7 3 -0.2484 -0.0044 -17 7 4 0.1296 -0.0051 -17 7 6 0.0961 -0.0010 -17 7 7 0.0675 -0.0014 -17 7 8 0.2864 0.0006 -17 7 9 0.7274 0.0009 -17 8 1 0.1260 -0.0040 -17 8 2 0.0030 -0.0019 -17 8 3 0.1891 -0.0008 -17 8 5 0.3706 -0.0027 -17 8 6 0.4800 -0.0011 -17 8 7 0.8217 -0.0002 -17 8 8 -0.6306 -0.0005 -17 9 1 0.0511 -0.0015 -17 9 2 -0.8313 -0.0005 -17 9 4 0.2030 -0.0026 -17 9 5 0.7763 0.0014 -17 9 6 -0.4460 -0.0007 -16 0 4 -0.2871 -0.0031 -16 0 5 -0.7451 0.0033 -16 0 6 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1 6 10 -1.6072 -0.0025 1 6 11 0.8023 -0.0011 1 6 12 1.3858 -0.0020 1 6 13 -0.6400 0.0045 1 6 14 -0.9667 0.0008 1 6 15 -0.1528 -0.0008 1 6 16 0.1390 0.0020 1 6 17 -1.8433 0.0028 1 6 18 -0.3623 -0.0015 1 6 19 -0.3632 0.0021 1 6 20 -0.6459 0.0011 1 6 21 0.1361 0.0002 1 6 22 0.3227 0.0016 1 7 0 -0.1897 -0.0040 1 7 1 0.4549 0.0190 1 7 2 3.8229 -0.0063 1 7 3 2.2768 -0.0085 1 7 4 0.9434 0.0067 1 7 5 1.5915 0.0043 1 7 6 3.8572 -0.0089 1 7 7 3.3219 0.0000 1 7 8 0.8331 -0.0020 1 7 9 0.7576 -0.0002 1 7 10 1.1923 0.0045 1 7 11 2.4557 0.0034 1 7 12 1.3451 -0.0023 1 7 13 -1.5577 -0.0009 1 7 14 -0.6682 0.0006 1 7 15 0.4018 0.0041 1 7 16 0.9256 -0.0011 1 7 17 0.0028 0.0025 1 7 18 -1.1769 0.0018 1 7 19 -0.8694 0.0004 1 7 20 0.3180 -0.0031 1 7 21 0.8730 -0.0001 1 8 0 0.1820 -0.0093 1 8 1 1.5399 -0.0029 1 8 2 1.7920 -0.0110 1 8 3 0.1490 0.0054 1 8 4 0.7524 0.0020 1 8 5 1.0707 -0.0107 1 8 6 -1.0005 -0.0043 1 8 7 2.0625 -0.0015 1 8 8 3.1463 -0.0009 1 8 9 1.0796 0.0030 1 8 10 -0.2918 -0.0050 1 8 11 0.2660 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0.0078 2 0 5 8.9523 -0.0064 2 0 6 -0.5215 0.0041 2 0 7 8.1147 -0.0022 2 0 8 5.7048 0.0006 2 0 9 -0.0077 -0.0026 2 0 10 1.5533 -0.0002 2 0 11 -1.4689 -0.0044 2 0 12 3.3035 -0.0074 2 0 13 -0.0113 -0.0021 2 0 14 -2.3686 -0.0019 2 0 15 0.4897 -0.0028 2 0 16 0.4346 -0.0015 2 0 17 -1.6292 -0.0005 2 0 18 -0.4949 -0.0035 2 0 19 2.0371 0.0009 2 0 20 -0.5433 0.0004 2 0 21 -0.4837 0.0023 2 0 22 -0.0457 0.0011 2 0 23 0.2830 0.0004 2 0 24 -0.5655 0.0002 2 0 25 -0.5385 0.0029 2 0 26 0.2173 0.0005 2 1 0 -41.1959 -0.0327 2 1 2 18.3591 -0.0103 2 1 3 38.8323 -0.0121 2 1 4 -7.9038 0.0230 2 1 5 -20.5273 -0.0156 2 1 6 4.2942 -0.0156 2 1 7 9.5191 0.0011 2 1 8 -0.7058 0.0003 2 1 9 -7.6272 -0.0054 2 1 10 1.5275 -0.0009 2 1 11 0.9978 0.0009 2 1 12 -2.4477 -0.0026 2 1 13 1.0940 -0.0021 2 1 14 1.0947 -0.0010 2 1 15 -2.0280 0.0027 2 1 16 -2.7856 -0.0035 2 1 17 2.2055 0.0003 2 1 18 1.5662 0.0034 2 1 19 -0.3452 0.0028 2 1 20 -1.2150 0.0004 2 1 21 0.1795 0.0002 2 1 22 0.6555 -0.0010 2 1 23 0.2620 0.0015 2 1 24 -0.0196 0.0014 2 1 25 -0.0197 -0.0001 2 2 0 -22.4951 0.0087 2 2 2 -7.9761 -0.0011 2 2 3 -25.3641 0.0083 2 2 4 6.5381 -0.0077 2 2 5 10.6951 -0.0125 2 2 6 -12.2336 0.0199 2 2 7 -20.4229 0.0061 2 2 8 -1.8554 -0.0077 2 2 9 3.6917 0.0065 2 2 10 -0.5614 -0.0026 2 2 11 -1.2870 0.0002 2 2 12 -3.6270 0.0044 2 2 13 -0.9252 0.0050 2 2 14 0.5471 0.0012 2 2 15 1.0997 -0.0013 2 2 16 -1.1850 0.0022 2 2 17 -0.1334 0.0036 2 2 18 -0.7270 -0.0015 2 2 19 0.3938 -0.0009 2 2 20 1.7113 0.0002 2 2 21 -0.0798 -0.0007 2 2 22 -0.5332 0.0020 2 2 23 0.6006 0.0007 2 2 24 0.2830 -0.0043 2 2 25 -0.4556 -0.0028 2 3 0 -0.8725 0.0167 2 3 1 2.3719 0.0048 2 3 2 -15.7297 0.0191 2 3 4 9.0087 0.0135 2 3 5 -9.6411 0.0103 2 3 6 -12.9461 -0.0162 2 3 7 -0.8450 0.0079 2 3 8 -1.5825 0.0133 2 3 9 -5.8788 -0.0004 2 3 10 -3.5291 0.0023 2 3 11 1.9514 0.0056 2 3 12 -0.6491 -0.0037 2 3 13 -1.0902 -0.0021 2 3 14 -1.2671 0.0021 2 3 15 0.6416 0.0039 2 3 16 -1.2001 -0.0006 2 3 17 -1.1195 -0.0037 2 3 18 0.9537 0.0001 2 3 19 0.5946 -0.0017 2 3 20 -0.0413 -0.0014 2 3 21 0.0573 0.0015 2 3 22 0.6607 -0.0031 2 3 23 -0.4294 -0.0025 2 3 24 0.0773 0.0014 2 4 0 -3.0211 0.0163 2 4 1 -6.8743 0.0372 2 4 2 4.8786 0.0140 2 4 3 -7.1469 -0.0056 2 4 4 -4.4989 -0.0043 2 4 5 1.4373 0.0047 2 4 6 0.0783 0.0036 2 4 7 -3.0798 -0.0011 2 4 8 -5.1075 -0.0066 2 4 9 -0.8059 0.0026 2 4 10 1.9485 -0.0044 2 4 11 0.6681 -0.0029 2 4 12 -3.5130 0.0041 2 4 13 -0.2234 0.0018 2 4 14 0.0842 -0.0040 2 4 15 -1.5448 -0.0014 2 4 16 -0.9753 -0.0017 2 4 17 0.7723 0.0002 2 4 18 0.0015 -0.0016 2 4 19 -2.0167 0.0009 2 4 20 0.5016 -0.0012 2 4 21 0.6464 -0.0039 2 4 22 0.8104 0.0020 2 4 23 0.1730 0.0038 2 5 0 6.5210 -0.0003 2 5 1 2.1706 0.0030 2 5 2 1.4921 0.0045 2 5 3 -4.9727 0.0033 2 5 4 0.4483 0.0005 2 5 5 5.1073 -0.0010 2 5 6 -1.8549 -0.0080 2 5 7 -0.3311 -0.0025 2 5 8 4.1343 -0.0059 2 5 9 1.2417 0.0004 2 5 10 -1.9924 0.0004 2 5 11 2.7197 0.0053 2 5 12 1.0825 -0.0043 2 5 13 -2.3062 0.0012 2 5 14 -1.8952 0.0008 2 5 15 1.0224 0.0006 2 5 16 1.3077 0.0018 2 5 17 -1.1493 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-0.0065 14 1 6 0.4460 0.0022 14 2 0 -0.2833 -0.0026 14 2 1 -0.0826 -0.0029 14 2 2 -0.0807 -0.0057 14 2 3 0.5280 -0.0047 14 2 4 0.7159 0.0040 14 3 0 0.7483 -0.0049 14 3 1 0.9171 -0.0016 14 3 2 0.6563 0.0041 15 -14 0 0.2096 0.0055 15 -14 1 -0.2855 0.0002 15 -14 2 -0.7623 -0.0024 15 -13 0 -0.3821 -0.0050 15 -13 1 0.1326 0.0026 15 -13 2 0.5037 -0.0009 15 -13 3 -0.5300 -0.0021 15 -13 4 0.1027 0.0010 15 -13 5 0.4612 0.0024 15 -12 0 0.1653 -0.0034 15 -12 1 -0.2287 0.0002 15 -12 2 0.0953 -0.0005 15 -12 3 0.5128 -0.0006 15 -12 4 0.6563 0.0015 15 -12 5 -0.0701 -0.0021 15 -12 6 0.4225 -0.0009 15 -12 7 0.4150 -0.0022 15 -11 0 -0.0883 -0.0023 15 -11 1 -0.5673 -0.0010 15 -11 2 0.1846 0.0021 15 -11 3 0.2781 -0.0026 15 -11 4 0.3553 -0.0032 15 -11 5 0.6334 -0.0014 15 -11 6 0.6870 0.0026 15 -11 7 -0.3648 -0.0025 15 -11 8 -0.1139 -0.0047 15 -10 0 -0.7549 -0.0050 15 -10 1 0.3652 -0.0069 15 -10 2 0.5753 0.0040 15 -10 3 0.1324 0.0028 15 -10 4 -0.0519 -0.0032 15 -10 5 -0.2343 -0.0014 15 -10 6 0.3432 -0.0047 15 -10 7 0.2707 -0.0058 15 -10 8 -0.0568 -0.0041 15 -10 9 0.1326 0.0010 15 -9 0 0.8607 0.0031 15 -9 1 0.7482 0.0080 15 -9 2 -1.5596 -0.0047 15 -9 3 -0.9105 0.0006 15 -9 4 1.5605 -0.0007 15 -9 5 1.0005 -0.0017 15 -9 6 -1.1644 -0.0005 15 -9 7 -0.2454 0.0012 15 -9 8 1.0538 -0.0029 15 -9 9 0.4184 -0.0020 15 -9 10 -0.3031 0.0044 15 -8 0 0.0433 -0.0048 15 -8 1 0.4978 0.0035 15 -8 2 -0.5492 0.0011 15 -8 3 -0.9517 0.0057 15 -8 4 -0.3942 0.0014 15 -8 5 0.6401 -0.0000 15 -8 6 0.6089 0.0018 15 -8 7 0.0611 0.0029 15 -8 8 0.0881 0.0011 15 -8 9 0.4329 -0.0044 15 -8 10 0.2421 0.0036 15 -7 0 -0.0212 -0.0050 15 -7 1 -1.7089 -0.0000 15 -7 2 -0.2965 -0.0016 15 -7 3 0.1616 0.0025 15 -7 4 -0.8632 0.0043 15 -7 5 -0.5188 0.0019 15 -7 6 0.3067 -0.0003 15 -7 7 -0.5744 -0.0013 15 -7 8 -0.0190 0.0054 15 -7 9 0.8552 0.0043 15 -7 10 0.0326 -0.0048 15 -6 0 -0.3368 -0.0067 15 -6 1 0.0935 -0.0063 15 -6 2 0.2875 -0.0019 15 -6 3 -0.9627 0.0006 15 -6 4 -0.8520 -0.0011 15 -6 5 -0.6576 -0.0002 15 -6 6 -0.3154 0.0020 15 -6 7 -0.8244 -0.0001 15 -6 8 -0.4612 -0.0001 15 -6 9 0.2248 -0.0024 15 -5 0 0.2884 -0.0034 15 -5 1 0.3850 -0.0010 15 -5 2 -0.2663 -0.0061 15 -5 3 -1.2156 -0.0029 15 -5 4 0.1430 0.0025 15 -5 5 0.1262 -0.0023 15 -5 6 -0.3178 0.0006 15 -5 7 -0.8283 -0.0038 15 -5 8 -0.8353 -0.0038 15 -5 9 0.2004 0.0057 15 -4 0 0.5949 0.0077 15 -4 1 -0.5676 0.0023 15 -4 2 0.3066 -0.0056 15 -4 3 0.4606 -0.0076 15 -4 4 0.2341 0.0044 15 -4 5 -0.2109 0.0014 15 -4 6 -0.0767 -0.0004 15 -4 7 -0.0628 0.0023 15 -4 8 -0.4885 0.0029 15 -3 0 1.5549 0.0026 15 -3 1 0.0797 -0.0033 15 -3 2 -0.4464 0.0025 15 -3 3 0.3351 0.0010 15 -3 4 0.2209 0.0049 15 -3 5 -0.0030 0.0014 15 -3 6 0.1025 0.0010 15 -3 7 0.3677 0.0020 15 -3 8 -0.0477 -0.0011 15 -2 0 -0.4045 0.0098 15 -2 1 -0.5073 0.0001 15 -2 2 0.2853 0.0041 15 -2 3 0.6938 -0.0008 15 -2 4 0.3708 -0.0020 15 -2 5 0.2639 -0.0000 15 -2 6 -0.3385 0.0014 15 -2 7 -0.0879 0.0027 15 -1 0 -0.1890 0.0009 15 -1 1 0.6610 -0.0016 15 -1 2 -0.1535 0.0036 15 -1 3 -0.1129 0.0004 15 -1 4 0.4902 -0.0030 15 -1 5 0.3958 -0.0030 15 0 0 0.7823 0.0034 15 0 1 0.5323 -0.0085 15 0 2 0.0068 -0.0058 15 0 3 0.0682 0.0007 15 0 4 0.1275 0.0016 15 1 0 0.3634 -0.0029 15 1 1 0.0725 0.0071 16 -12 0 -0.1686 -0.0045 16 -11 0 -0.2411 -0.0004 16 -11 1 0.3671 0.0001 16 -11 2 -0.0016 0.0006 16 -11 3 -0.0926 -0.0021 16 -11 4 0.4093 0.0032 16 -10 0 0.3349 0.0049 16 -10 1 0.9841 0.0032 16 -10 2 -0.0944 0.0000 16 -10 3 -0.0449 0.0019 16 -10 4 0.5328 0.0071 16 -10 5 0.1353 -0.0006 16 -9 0 0.5857 0.0075 16 -9 1 0.4104 0.0070 16 -9 2 -0.8011 0.0041 16 -9 3 -0.1680 0.0010 16 -9 4 0.9410 -0.0019 16 -9 5 0.5601 0.0009 16 -9 6 -0.2503 0.0051 16 -8 0 0.0450 0.0004 16 -8 1 0.1871 -0.0026 16 -8 2 0.3173 -0.0028 16 -8 3 -0.4485 0.0067 16 -8 4 -0.9011 0.0083 16 -8 5 0.1501 -0.0012 16 -8 6 0.8178 -0.0031 16 -7 0 -0.2545 -0.0019 16 -7 1 -1.0920 -0.0009 16 -7 2 -0.0613 0.0035 16 -7 3 -0.4096 -0.0052 16 -7 4 -0.3073 -0.0041 16 -7 5 0.1086 0.0045 16 -7 6 -0.3536 0.0048 16 -6 0 0.2358 0.0001 16 -6 1 0.0700 -0.0014 16 -6 2 -0.2249 -0.0044 16 -6 3 -0.4245 -0.0039 16 -6 4 -0.6255 0.0021 16 -6 5 -0.4438 0.0005 16 -6 6 -0.2014 0.0012 16 -5 0 0.3180 0.0076 16 -5 1 0.2847 0.0021 16 -5 2 -0.6365 -0.0028 16 -5 3 -0.4149 -0.0027 16 -5 4 0.2003 -0.0018 16 -5 5 -0.1219 -0.0014 16 -4 0 0.5521 0.0056 16 -4 1 -0.5862 0.0009 16 -4 2 -0.0164 -0.0002 16 -4 3 0.5534 -0.0019 16 -4 4 0.1629 0.0033 16 -3 0 0.3968 0.0018 16 -3 1 0.1501 0.0025 16 -3 2 -0.2202 0.0073 16 -3 3 -0.1788 -0.0037 16 -2 0 -0.6014 0.0028 16 -2 1 0.1754 -0.0037 16 -2 2 0.3479 0.0063 16 -1 0 0.4555 0.0023 0 0 0 0.0 0.0 ; _shelx_fab_checksum 24445 _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 1.219 _oxdiff_exptl_absorpt_empirical_full_min 0.861 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 O1 O 0.2777(3) -0.0659(2) 0.82754(12) 0.1109(8) Uani 1 1 d . . . . . O2 O 0.72647(19) 0.3009(2) 1.10794(12) 0.1030(7) Uani 1 1 d D U . . . O3 O 0.32237(17) 0.07417(15) 1.12816(11) 0.0829(6) Uani 1 1 d D U . . . O4 O 0.4710(2) 0.61411(16) 1.06929(11) 0.1030(8) Uani 1 1 d . . . . . C1 C 0.4493(3) 0.0457(2) 0.88437(15) 0.0785(8) Uani 1 1 d . . . . . C2 C 0.3448(3) -0.0091(2) 0.88321(15) 0.0833(9) Uani 1 1 d . . . . . C3 C 0.3090(3) -0.0071(2) 0.93722(16) 0.0822(8) Uani 1 1 d . . . . . H3 H 0.236926 -0.047928 0.935677 0.099 Uiso 1 1 calc R U . . . C4 C 0.3777(2) 0.0533(2) 0.99102(15) 0.0717(7) Uani 1 1 d . . . . . H4 H 0.352669 0.052993 1.026812 0.086 Uiso 1 1 calc R U . . . C5 C 0.4843(2) 0.1161(2) 0.99577(13) 0.0671(7) Uani 1 1 d . . . . . C6 C 0.5200(3) 0.1090(2) 0.94068(15) 0.0754(8) Uani 1 1 d . . . . . C7 C 0.6280(3) 0.1696(3) 0.94624(18) 0.0877(10) Uani 1 1 d . . . . . H7 H 0.654661 0.167033 0.910982 0.105 Uiso 1 1 calc R U . . . C8 C 0.6956(3) 0.2314(3) 0.9998(2) 0.0970(11) Uani 1 1 d . . . . . H8 H 0.768359 0.270148 1.001627 0.116 Uiso 1 1 calc R U . . . C9 C 0.6595(3) 0.2387(3) 1.05239(15) 0.0789(8) Uani 1 1 d . . . . . C10 C 0.5543(2) 0.1825(2) 1.05157(14) 0.0681(7) Uani 1 1 d . . . . . C11 C 0.5181(2) 0.1912(2) 1.10994(13) 0.0691(7) Uani 1 1 d . . . . . H11A H 0.580964 0.237932 1.143433 0.083 Uiso 1 1 calc R U . . . H11B H 0.494516 0.122570 1.118446 0.083 Uiso 1 1 calc R U . . . C12 C 0.4278(2) 0.2297(2) 1.11138(12) 0.0645(6) Uani 1 1 d . . . . . C13 C 0.3325(2) 0.1702(2) 1.12052(14) 0.0714(7) Uani 1 1 d . . . . . C14 C 0.2497(3) 0.2050(2) 1.12189(16) 0.0824(8) Uani 1 1 d . . . . . H14 H 0.184791 0.162327 1.128940 0.099 Uiso 1 1 calc R U . . . C15 C 0.2609(3) 0.2993(2) 1.11326(17) 0.0872(9) Uani 1 1 d . . . . . H15 H 0.203102 0.320789 1.113481 0.105 Uiso 1 1 calc R U . . . C16 C 0.3567(3) 0.3653(2) 1.10402(13) 0.0736(7) Uani 1 1 d . . . . . C17 C 0.4423(2) 0.3312(2) 1.10522(12) 0.0667(7) Uani 1 1 d . . . . . C18 C 0.5414(3) 0.4010(2) 1.10177(13) 0.0730(7) Uani 1 1 d . . . . . H18 H 0.601755 0.382739 1.106766 0.088 Uiso 1 1 calc R U . . . C19 C 0.5524(3) 0.4946(2) 1.09134(13) 0.0786(8) Uani 1 1 d . . . . . H19 H 0.620087 0.540197 1.089005 0.094 Uiso 1 1 calc R U . . . C20 C 0.4651(3) 0.5242(2) 1.08407(13) 0.0844(10) Uani 1 1 d . . . . . C21 C 0.3694(3) 0.4637(2) 1.09289(14) 0.0828(9) Uani 1 1 d . . . . . C22 C 0.1723(4) -0.1318(4) 0.8262(2) 0.1364(17) Uani 1 1 d . . . . . H22A H 0.136363 -0.176346 0.785093 0.205 Uiso 1 1 calc R U . . . H22B H 0.131993 -0.090313 0.837621 0.205 Uiso 1 1 calc R U . . . H22C H 0.175749 -0.174105 0.854815 0.205 Uiso 1 1 calc R U . . . C25 C 0.5699(4) 0.6764(2) 1.05867(17) 0.1079(13) Uani 1 1 d . . . . . H25A H 0.586923 0.636113 1.026115 0.162 Uiso 1 1 calc R U . . . H25B H 0.627533 0.699239 1.095886 0.162 Uiso 1 1 calc R U . . . H25C H 0.563006 0.736459 1.046744 0.162 Uiso 1 1 calc R U . . . C26 C 0.4835(3) 0.0366(3) 0.82567(16) 0.0905(10) Uani 1 1 d . . . . . H26A H 0.446197 -0.035392 0.800938 0.109 Uiso 1 1 calc R U . . . H26B H 0.561447 0.052941 0.835049 0.109 Uiso 1 1 calc R U . . . C27 C 0.4595(3) 0.1071(2) 0.78874(15) 0.0799(8) Uani 1 1 d . . . . . C28 C 0.4068(3) 0.0731(2) 0.72876(16) 0.0849(9) Uani 1 1 d . . . . . H28 H 0.384525 0.002582 0.708990 0.102 Uiso 1 1 calc R U . . . C29 C 0.3845(3) 0.1393(2) 0.69522(15) 0.0821(8) Uani 1 1 d . . . . . H29 H 0.346964 0.112677 0.653549 0.099 Uiso 1 1 calc R U . . . C30 C 0.4164(3) 0.2421(2) 0.72214(14) 0.0738(7) Uani 1 1 d . . . . . C31 C 0.4731(3) 0.2781(2) 0.78195(15) 0.0836(9) Uani 1 1 d . . . . . H31 H 0.497883 0.349162 0.801219 0.100 Uiso 1 1 calc R U . . . C32 C 0.4947(3) 0.2122(2) 0.81475(15) 0.0847(9) Uani 1 1 d . . . . . H32 H 0.534616 0.239485 0.855995 0.102 Uiso 1 1 calc R U . . . C33 C 0.3875(3) 0.3132(2) 0.68871(13) 0.0735(7) Uani 1 1 d . . . . . C34 C 0.3932(3) 0.3099(2) 0.63045(14) 0.0772(8) Uani 1 1 d . . . . . H34 H 0.416139 0.261267 0.610010 0.093 Uiso 1 1 calc R U . . . C35 C 0.3662(3) 0.3759(2) 0.60023(13) 0.0748(7) Uani 1 1 d . . . . . H35 H 0.371702 0.372045 0.559572 0.090 Uiso 1 1 calc R U . . . C36 C 0.3315(2) 0.4469(2) 0.62768(13) 0.0706(7) Uani 1 1 d . . . . . C37 C 0.3261(3) 0.4516(3) 0.68699(15) 0.0851(9) Uani 1 1 d . . . . . H37 H 0.302186 0.499508 0.707221 0.102 Uiso 1 1 calc R U . . . C38 C 0.3556(3) 0.3865(2) 0.71731(15) 0.0851(9) Uani 1 1 d . . . . . H38 H 0.353850 0.392294 0.758649 0.102 Uiso 1 1 calc R U . . . C39 C 0.2991(2) 0.5186(2) 0.59486(14) 0.0749(7) Uani 1 1 d D U . . . H39A H 0.349799 0.590360 0.614664 0.090 Uiso 0.363(5) 1 calc R U P A 1 H39B H 0.304290 0.502504 0.552385 0.090 Uiso 0.363(5) 1 calc R U P A 1 H39C H 0.342402 0.590667 0.618234 0.090 Uiso 0.637(5) 1 calc R U P A 2 H39D H 0.314594 0.509957 0.554478 0.090 Uiso 0.637(5) 1 calc R U P A 2 C78 C 0.2776(3) 0.4997(3) 1.09105(19) 0.1012(11) Uani 1 1 d D U . . . H78A H 0.245585 0.485529 1.125378 0.121 Uiso 0.363(5) 1 calc R U P A 1 H78B H 0.305179 0.574744 1.095270 0.121 Uiso 0.363(5) 1 calc R U P A 1 H78C H 0.307064 0.574902 1.095841 0.121 Uiso 0.637(5) 1 calc R U P A 2 H78D H 0.248330 0.486843 1.126429 0.121 Uiso 0.637(5) 1 calc R U P A 2 O5 O 0.2563(7) 0.6487(14) 0.6804(8) 0.082(2) Uani 0.363(5) 1 d D U P A 1 O6 O -0.1631(6) 0.1931(7) 0.4223(4) 0.089(2) Uani 0.363(5) 1 d D U P A 1 O7 O -0.3032(8) 0.4419(8) 0.5604(5) 0.099(2) Uani 0.363(5) 1 d D U P A 1 O8 O -0.2486(8) -0.0276(6) 0.6575(4) 0.093(2) Uani 0.363(5) 1 d D U P A 1 C40 C 0.1863(5) 0.5099(19) 0.5948(11) 0.073(3) Uani 0.363(5) 1 d D U P A 1 C41 C 0.1672(6) 0.5767(12) 0.6356(7) 0.073(2) Uani 0.363(5) 1 d D U P A 1 C42 C 0.0613(7) 0.5702(9) 0.6346(6) 0.074(2) Uani 0.363(5) 1 d D U P A 1 H42 H 0.049244 0.617872 0.663562 0.089 Uiso 0.363(5) 1 calc R U P A 1 C43 C -0.0229(7) 0.4937(9) 0.5912(5) 0.069(2) Uani 0.363(5) 1 d D U P A 1 H43 H -0.093094 0.491365 0.589730 0.083 Uiso 0.363(5) 1 calc R U P A 1 C44 C -0.0108(5) 0.4198(9) 0.5494(6) 0.073(2) Uani 0.363(5) 1 d D U P A 1 C45 C 0.0966(5) 0.4293(13) 0.5500(8) 0.070(2) Uani 0.363(5) 1 d D U P A 1 C46 C 0.1129(6) 0.3612(15) 0.5057(9) 0.076(3) Uani 0.363(5) 1 d D U P A 1 H46 H 0.184041 0.368861 0.504988 0.091 Uiso 0.363(5) 1 calc R U P A 1 C47 C 0.0292(6) 0.2841(11) 0.4634(7) 0.078(2) Uani 0.363(5) 1 d D U P A 1 H47 H 0.042662 0.239710 0.433184 0.094 Uiso 0.363(5) 1 calc R U P A 1 C48 C -0.0769(6) 0.2693(8) 0.4640(5) 0.076(3) Uani 0.363(5) 1 d D U P A 1 C49 C -0.0993(5) 0.3344(7) 0.5055(4) 0.073(2) Uani 0.363(5) 1 d D U P A 1 C50 C -0.2152(6) 0.3208(8) 0.5041(4) 0.082(2) Uani 0.363(5) 1 d D U P A 1 H50A H -0.223894 0.383068 0.495724 0.098 Uiso 0.363(5) 1 calc R U P A 1 H50B H -0.262542 0.262375 0.469173 0.098 Uiso 0.363(5) 1 calc R U P A 1 C51 C -0.2560(8) 0.3022(8) 0.5595(5) 0.077(2) Uani 0.363(5) 1 d D U P A 1 C52 C -0.3007(9) 0.3655(9) 0.5859(5) 0.087(2) Uani 0.363(5) 1 d D U P A 1 C53 C -0.3313(8) 0.3550(8) 0.6406(5) 0.090(2) Uani 0.363(5) 1 d D U P A 1 H53 H -0.353634 0.403894 0.661414 0.108 Uiso 0.363(5) 1 calc R U P A 1 C54 C -0.3285(9) 0.2739(9) 0.6632(5) 0.088(3) Uani 0.363(5) 1 d D U P A 1 H54 H -0.352920 0.266033 0.698798 0.106 Uiso 0.363(5) 1 calc R U P A 1 C55 C -0.2912(8) 0.2012(8) 0.6365(5) 0.074(2) Uani 0.363(5) 1 d D U P A 1 C56 C -0.2538(8) 0.2156(8) 0.5821(5) 0.078(2) Uani 0.363(5) 1 d D U P A 1 C57 C -0.2188(9) 0.1445(8) 0.5541(5) 0.082(3) Uani 0.363(5) 1 d D U P A 1 H57 H -0.195171 0.152270 0.518368 0.098 Uiso 0.363(5) 1 calc R U P A 1 C58 C -0.2176(10) 0.0619(8) 0.5774(5) 0.090(2) Uani 0.363(5) 1 d D U P A 1 H58 H -0.195924 0.012363 0.556724 0.108 Uiso 0.363(5) 1 calc R U P A 1 C59 C -0.2486(10) 0.0517(8) 0.6319(5) 0.085(2) Uani 0.363(5) 1 d D U P A 1 C60 C -0.2884(8) 0.1165(8) 0.6592(5) 0.083(2) Uani 0.363(5) 1 d D U P A 1 C61 C 0.2402(13) 0.7240(13) 0.7210(8) 0.087(4) Uani 0.363(5) 1 d D U P A 1 H61A H 0.201723 0.757260 0.697927 0.131 Uiso 0.363(5) 1 calc R U P A 1 H61B H 0.309721 0.775620 0.745816 0.131 Uiso 0.363(5) 1 calc R U P A 1 H61C H 0.197910 0.691547 0.747361 0.131 Uiso 0.363(5) 1 calc R U P A 1 C62 C -0.1386(11) 0.1211(10) 0.3820(6) 0.097(4) Uani 0.363(5) 1 d D U P A 1 H62A H -0.205471 0.066064 0.356477 0.145 Uiso 0.363(5) 1 calc R U P A 1 H62B H -0.096746 0.091565 0.405936 0.145 Uiso 0.363(5) 1 calc R U P A 1 H62C H -0.097069 0.156515 0.356294 0.145 Uiso 0.363(5) 1 calc R U P A 1 C63 C -0.3519(14) 0.5093(11) 0.5871(8) 0.110(4) Uani 0.363(5) 1 d D U P A 1 H63A H -0.319159 0.577567 0.580147 0.165 Uiso 0.363(5) 1 calc R U P A 1 H63B H -0.340027 0.515116 0.630820 0.165 Uiso 0.363(5) 1 calc R U P A 1 H63C H -0.429111 0.480161 0.568072 0.165 Uiso 0.363(5) 1 calc R U P A 1 C64 C -0.1989(12) -0.0943(10) 0.6290(7) 0.096(4) Uani 0.363(5) 1 d D U P A 1 H64A H -0.231627 -0.118593 0.585152 0.143 Uiso 0.363(5) 1 calc R U P A 1 H64B H -0.210665 -0.153440 0.646632 0.143 Uiso 0.363(5) 1 calc R U P A 1 H64C H -0.121765 -0.054908 0.636361 0.143 Uiso 0.363(5) 1 calc R U P A 1 C65 C -0.3236(6) 0.1066(8) 0.7188(4) 0.090(2) Uani 0.363(5) 1 d D U P A 1 H65A H -0.382445 0.130935 0.719903 0.108 Uiso 0.363(5) 1 calc R U P A 1 H65B H -0.351198 0.033463 0.719723 0.108 Uiso 0.363(5) 1 calc R U P A 1 C66 C -0.2328(7) 0.1677(11) 0.7731(5) 0.087(2) Uani 0.363(5) 1 d D U P A 1 C67 C -0.2423(7) 0.2348(10) 0.8175(5) 0.084(2) Uani 0.363(5) 1 d D U P A 1 H67 H -0.308731 0.242296 0.814241 0.101 Uiso 0.363(5) 1 calc R U P A 1 C68 C -0.1572(9) 0.2945(11) 0.8686(6) 0.091(2) Uani 0.363(5) 1 d D U P A 1 H68 H -0.169145 0.333845 0.902097 0.109 Uiso 0.363(5) 1 calc R U P A 1 C69 C -0.0535(8) 0.2959(13) 0.8701(5) 0.087(2) Uani 0.363(5) 1 d D U P A 1 C70 C -0.0452(7) 0.2311(9) 0.8236(5) 0.087(3) Uani 0.363(5) 1 d D U P A 1 H70 H 0.022400 0.227337 0.824151 0.105 Uiso 0.363(5) 1 calc R U P A 1 C71 C -0.1322(7) 0.1693(11) 0.7747(5) 0.095(3) Uani 0.363(5) 1 d D U P A 1 H71 H -0.121664 0.127429 0.741740 0.114 Uiso 0.363(5) 1 calc R U P A 1 C72 C 0.0354(7) 0.3465(17) 0.9260(4) 0.087(2) Uani 0.363(5) 1 d D U P A 1 C73 C 0.0120(7) 0.3949(8) 0.9791(4) 0.096(2) Uani 0.363(5) 1 d D U P A 1 H73 H -0.058361 0.392120 0.977709 0.115 Uiso 0.363(5) 1 calc R U P A 1 C74 C 0.0906(6) 0.4438(8) 1.0303(4) 0.099(2) Uani 0.363(5) 1 d D U P A 1 H74 H 0.076504 0.477469 1.065030 0.118 Uiso 0.363(5) 1 calc R U P A 1 C75 C 0.1941(6) 0.4453(19) 1.0325(3) 0.083(2) Uani 0.363(5) 1 d D U P A 1 C76 C 0.2157(7) 0.4582(7) 0.9784(3) 0.081(2) Uani 0.363(5) 1 d D U P A 1 H76 H 0.285313 0.502160 0.977701 0.097 Uiso 0.363(5) 1 calc R U P A 1 C77 C 0.1363(7) 0.4074(7) 0.9240(4) 0.082(2) Uani 0.363(5) 1 d D U P A 1 H77 H 0.152025 0.414939 0.886269 0.099 Uiso 0.363(5) 1 calc R U P A 1 C23 C 0.8162(14) 0.3944(14) 1.1083(8) 0.107(5) Uani 0.36(3) 1 d D U P B 1 H23A H 0.870805 0.375525 1.093275 0.161 Uiso 0.36(3) 1 calc R U P B 1 H23B H 0.847535 0.438243 1.149819 0.161 Uiso 0.36(3) 1 calc R U P B 1 H23C H 0.790042 0.431810 1.082028 0.161 Uiso 0.36(3) 1 calc R U P B 1 C24 C 0.2215(5) 0.0051(5) 1.1300(5) 0.103(2) Uani 0.831(15) 1 d D U P C 1 H24A H 0.195304 0.038373 1.160945 0.154 Uiso 0.831(15) 1 calc R U P C 1 H24B H 0.228302 -0.056146 1.140178 0.154 Uiso 0.831(15) 1 calc R U P C 1 H24C H 0.170820 -0.014814 1.090288 0.154 Uiso 0.831(15) 1 calc R U P C 1 C23A C 0.8396(5) 0.3505(13) 1.1083(5) 0.120(3) Uani 0.64(3) 1 d D U P B 2 H23D H 0.866577 0.297793 1.095037 0.180 Uiso 0.64(3) 1 calc R U P B 2 H23E H 0.881224 0.391265 1.149454 0.180 Uiso 0.64(3) 1 calc R U P B 2 H23F H 0.846511 0.395498 1.080546 0.180 Uiso 0.64(3) 1 calc R U P B 2 C24A C 0.266(3) 0.043(2) 1.1708(15) 0.103(6) Uani 0.169(15) 1 d D U P C 2 H24D H 0.285653 0.102179 1.205451 0.154 Uiso 0.169(15) 1 calc R U P C 2 H24E H 0.283814 -0.010806 1.184634 0.154 Uiso 0.169(15) 1 calc R U P C 2 H24F H 0.188830 0.016833 1.152115 0.154 Uiso 0.169(15) 1 calc R U P C 2 N1A N -0.4571(6) -0.2882(11) 0.5162(8) 0.093(5) Uani 0.176(4) 1 d D U P D -2 N2A N -0.5710(8) -0.1186(11) 0.6417(6) 0.054(3) Uani 0.176(4) 1 d D U P D -2 N3A N -0.4328(11) 0.1472(14) 0.3321(8) 0.110(6) Uani 0.176(4) 1 d D U P D -2 N4A N -0.5496(11) 0.3226(12) 0.4607(10) 0.087(5) Uani 0.176(4) 1 d D U P D -2 C79A C -0.5051(5) -0.0615(8) 0.5176(5) 0.067(3) Uani 0.176(4) 1 d D U P D -2 C80A C -0.4707(6) -0.0603(9) 0.4620(5) 0.067(3) Uani 0.176(4) 1 d D U P D -2 H80A H -0.449614 -0.113587 0.445766 0.081 Uiso 0.176(4) 1 calc R U P D -2 C81A C -0.4671(6) 0.0123(8) 0.4324(5) 0.069(3) Uani 0.176(4) 1 d D U P D -2 H81A H -0.443597 0.008866 0.396144 0.083 Uiso 0.176(4) 1 calc R U P D -2 C82A C -0.4982(7) 0.0966(8) 0.4539(6) 0.068(3) Uani 0.176(4) 1 d D U P D -2 C83A C -0.5328(7) 0.0959(8) 0.5097(6) 0.063(3) Uani 0.176(4) 1 d D U P D -2 H83A H -0.553780 0.149229 0.525964 0.075 Uiso 0.176(4) 1 calc R U P D -2 C84A C -0.5362(6) 0.0228(9) 0.5391(6) 0.067(3) Uani 0.176(4) 1 d D U P D -2 H84A H -0.559856 0.025875 0.575404 0.080 Uiso 0.176(4) 1 calc R U P D -2 C85A C -0.5084(5) -0.1336(8) 0.5468(5) 0.061(3) Uani 0.176(4) 1 d D U P D -2 C86A C -0.4785(5) -0.2170(9) 0.5267(6) 0.069(3) Uani 0.176(4) 1 d D U P D -2 C87A C -0.5436(7) -0.1284(12) 0.6011(5) 0.067(3) Uani 0.176(4) 1 d D U P D -2 C88A C -0.4952(8) 0.1705(8) 0.4243(6) 0.076(3) Uani 0.176(4) 1 d D U P D -2 C89A C -0.4606(9) 0.1674(13) 0.3698(6) 0.093(5) Uani 0.176(4) 1 d D U P D -2 C90A C -0.5246(9) 0.2539(9) 0.4436(8) 0.079(4) Uani 0.176(4) 1 d D U P D -2 N1 N -0.4259(4) -0.3311(7) 0.5589(5) 0.089(3) Uani 0.324(4) 1 d D U P D -1 N2 N -0.5462(4) -0.1819(6) 0.6925(4) 0.083(2) Uani 0.324(4) 1 d D U P D -1 N3 N -0.4617(4) 0.1079(9) 0.3650(5) 0.114(4) Uani 0.324(4) 1 d D U P D -1 N4 N -0.5757(5) 0.2439(6) 0.4947(4) 0.084(2) Uani 0.324(4) 1 d D U P D -1 C79 C -0.4958(3) -0.1201(5) 0.5629(4) 0.061(2) Uani 0.324(4) 1 d D U P D -1 C80 C -0.4645(3) -0.1212(5) 0.5059(4) 0.063(2) Uani 0.324(4) 1 d D U P D -1 H80 H -0.439964 -0.172396 0.490815 0.075 Uiso 0.324(4) 1 calc R U P D -1 C81 C -0.4690(3) -0.0532(6) 0.4738(4) 0.065(2) Uani 0.324(4) 1 d D U P D -1 H81 H -0.447450 -0.058044 0.436937 0.078 Uiso 0.324(4) 1 calc R U P D -1 C82 C -0.5054(3) 0.0278(5) 0.4930(3) 0.0633(19) Uani 0.324(4) 1 d D U P D -1 C83 C -0.5368(3) 0.0291(6) 0.5502(4) 0.066(2) Uani 0.324(4) 1 d D U P D -1 H83 H -0.561423 0.080242 0.565297 0.079 Uiso 0.324(4) 1 calc R U P D -1 C84 C -0.5323(3) -0.0390(5) 0.5822(3) 0.0645(19) Uani 0.324(4) 1 d D U P D -1 H84 H -0.553842 -0.034223 0.619067 0.077 Uiso 0.324(4) 1 calc R U P D -1 C85 C -0.4911(3) -0.1878(5) 0.5943(3) 0.0629(19) Uani 0.324(4) 1 d D U P D -1 C86 C -0.4549(4) -0.2670(6) 0.5744(4) 0.072(2) Uani 0.324(4) 1 d D U P D -1 C87 C -0.5225(3) -0.1838(6) 0.6500(4) 0.066(2) Uani 0.324(4) 1 d D U P D -1 C88 C -0.5109(3) 0.0977(6) 0.4617(4) 0.068(2) Uani 0.324(4) 1 d D U P D -1 C89 C -0.4809(4) 0.0980(7) 0.4061(4) 0.075(2) Uani 0.324(4) 1 d D U P D -1 C90 C -0.5469(4) 0.1770(6) 0.4812(4) 0.074(2) Uani 0.324(4) 1 d D U P D -1 O5A O 0.2332(5) 0.6383(8) 0.6698(5) 0.0869(16) Uani 0.637(5) 1 d D U P A 2 O6A O -0.1389(4) 0.1726(4) 0.4030(2) 0.0867(14) Uani 0.637(5) 1 d D U P A 2 O7A O -0.3063(4) 0.4030(3) 0.5383(2) 0.0852(12) Uani 0.637(5) 1 d D U P A 2 O8A O -0.2362(5) -0.0606(4) 0.6352(3) 0.1070(19) Uani 0.637(5) 1 d D U P A 2 C40A C 0.1815(4) 0.4979(10) 0.5869(6) 0.0715(15) Uani 0.637(5) 1 d D U P A 2 C41A C 0.1509(4) 0.5589(7) 0.6252(4) 0.0738(15) Uani 0.637(5) 1 d D U P A 2 C42A C 0.0414(4) 0.5451(5) 0.6174(3) 0.0723(14) Uani 0.637(5) 1 d D U P A 2 H42A H 0.021592 0.591129 0.642720 0.087 Uiso 0.637(5) 1 calc R U P A 2 C43A C -0.0344(4) 0.4643(5) 0.5727(3) 0.0695(15) Uani 0.637(5) 1 d D U P A 2 H43A H -0.107440 0.454843 0.567948 0.083 Uiso 0.637(5) 1 calc R U P A 2 C44A C -0.0103(4) 0.3955(5) 0.5339(3) 0.0662(12) Uani 0.637(5) 1 d D U P A 2 C45A C 0.1008(4) 0.4145(8) 0.5393(5) 0.0719(15) Uani 0.637(5) 1 d D U P A 2 C46A C 0.1269(5) 0.3496(9) 0.4984(6) 0.0756(14) Uani 0.637(5) 1 d D U P A 2 H46A H 0.200159 0.360603 0.502114 0.091 Uiso 0.637(5) 1 calc R U P A 2 C47A C 0.0505(5) 0.2706(7) 0.4530(4) 0.0794(15) Uani 0.637(5) 1 d D U P A 2 H47A H 0.071159 0.228660 0.425380 0.095 Uiso 0.637(5) 1 calc R U P A 2 C48A C -0.0588(5) 0.2510(5) 0.4470(3) 0.0752(14) Uani 0.637(5) 1 d D U P A 2 C49A C -0.0910(4) 0.3089(4) 0.4870(3) 0.0695(14) Uani 0.637(5) 1 d D U P A 2 C50A C -0.2102(4) 0.2863(4) 0.4823(2) 0.0731(13) Uani 0.637(5) 1 d D U P A 2 H50C H -0.224338 0.345281 0.472029 0.088 Uiso 0.637(5) 1 calc R U P A 2 H50D H -0.252907 0.225583 0.447770 0.088 Uiso 0.637(5) 1 calc R U P A 2 C51A C -0.2518(4) 0.2665(4) 0.5374(2) 0.0725(13) Uani 0.637(5) 1 d D U P A 2 C52A C -0.2961(5) 0.3299(4) 0.5645(3) 0.0772(14) Uani 0.637(5) 1 d D U P A 2 C53A C -0.3354(4) 0.3123(4) 0.6162(3) 0.0827(14) Uani 0.637(5) 1 d D U P A 2 H53A H -0.368472 0.354159 0.633587 0.099 Uiso 0.637(5) 1 calc R U P A 2 C54A C -0.3257(5) 0.2355(5) 0.6407(3) 0.0843(16) Uani 0.637(5) 1 d D U P A 2 H54A H -0.348981 0.227761 0.676564 0.101 Uiso 0.637(5) 1 calc R U P A 2 C55A C -0.2826(5) 0.1668(5) 0.6155(3) 0.0827(15) Uani 0.637(5) 1 d D U P A 2 C56A C -0.2452(5) 0.1822(4) 0.5611(3) 0.0761(15) Uani 0.637(5) 1 d D U P A 2 C57A C -0.2070(5) 0.1129(4) 0.5335(3) 0.0873(17) Uani 0.637(5) 1 d D U P A 2 H57A H -0.183496 0.121132 0.497770 0.105 Uiso 0.637(5) 1 calc R U P A 2 C58A C -0.2028(6) 0.0323(5) 0.5575(3) 0.0964(17) Uani 0.637(5) 1 d D U P A 2 H58A H -0.175992 -0.014111 0.538345 0.116 Uiso 0.637(5) 1 calc R U P A 2 C59A C -0.2384(5) 0.0188(5) 0.6106(4) 0.0927(17) Uani 0.637(5) 1 d D U P A 2 C60A C -0.2738(5) 0.0854(5) 0.6403(3) 0.0869(18) Uani 0.637(5) 1 d D U P A 2 C61A C 0.2051(8) 0.7008(9) 0.7122(5) 0.101(3) Uani 0.637(5) 1 d D U P A 2 H61D H 0.176635 0.743855 0.692082 0.151 Uiso 0.637(5) 1 calc R U P A 2 H61E H 0.268645 0.744631 0.745208 0.151 Uiso 0.637(5) 1 calc R U P A 2 H61F H 0.150353 0.657228 0.728863 0.151 Uiso 0.637(5) 1 calc R U P A 2 C62A C -0.1064(6) 0.1073(6) 0.3634(4) 0.104(2) Uani 0.637(5) 1 d D U P A 2 H62D H -0.055759 0.148907 0.343777 0.156 Uiso 0.637(5) 1 calc R U P A 2 H62E H -0.169419 0.056424 0.332285 0.156 Uiso 0.637(5) 1 calc R U P A 2 H62F H -0.071794 0.071835 0.386974 0.156 Uiso 0.637(5) 1 calc R U P A 2 C63A C -0.3388(9) 0.4791(6) 0.5709(4) 0.103(2) Uani 0.637(5) 1 d D U P A 2 H63D H -0.409392 0.444346 0.577823 0.154 Uiso 0.637(5) 1 calc R U P A 2 H63E H -0.342523 0.528087 0.546805 0.154 Uiso 0.637(5) 1 calc R U P A 2 H63F H -0.286299 0.515941 0.610071 0.154 Uiso 0.637(5) 1 calc R U P A 2 C64A C -0.1895(7) -0.1271(6) 0.6042(5) 0.126(3) Uani 0.637(5) 1 d D U P A 2 H64D H -0.222605 -0.147937 0.560466 0.189 Uiso 0.637(5) 1 calc R U P A 2 H64E H -0.202965 -0.188321 0.619971 0.189 Uiso 0.637(5) 1 calc R U P A 2 H64F H -0.112077 -0.089098 0.611714 0.189 Uiso 0.637(5) 1 calc R U P A 2 C65A C -0.3060(4) 0.0763(5) 0.7006(3) 0.0927(17) Uani 0.637(5) 1 d D U P A 2 H65C H -0.371312 0.090817 0.699743 0.111 Uiso 0.637(5) 1 calc R U P A 2 H65D H -0.323580 0.004788 0.704104 0.111 Uiso 0.637(5) 1 calc R U P A 2 C66A C -0.2199(5) 0.1479(6) 0.7553(3) 0.0919(17) Uani 0.637(5) 1 d D U P A 2 C67A C -0.2372(5) 0.2186(7) 0.7930(4) 0.104(2) Uani 0.637(5) 1 d D U P A 2 H67A H -0.303519 0.225846 0.782582 0.125 Uiso 0.637(5) 1 calc R U P A 2 C68A C -0.1619(6) 0.2831(8) 0.8475(4) 0.104(2) Uani 0.637(5) 1 d D U P A 2 H68A H -0.178333 0.333387 0.871742 0.125 Uiso 0.637(5) 1 calc R U P A 2 C69A C -0.0631(4) 0.2750(7) 0.8671(3) 0.0839(17) Uani 0.637(5) 1 d D U P A 2 C70A C -0.0469(5) 0.2040(5) 0.8272(3) 0.0893(18) Uani 0.637(5) 1 d D U P A 2 H70A H 0.018753 0.195261 0.836884 0.107 Uiso 0.637(5) 1 calc R U P A 2 C71A C -0.1218(5) 0.1431(6) 0.7724(4) 0.0963(18) Uani 0.637(5) 1 d D U P A 2 H71A H -0.103850 0.096648 0.746110 0.116 Uiso 0.637(5) 1 calc R U P A 2 C72A C 0.0205(4) 0.3414(9) 0.9234(3) 0.0857(15) Uani 0.637(5) 1 d D U P A 2 C73A C 0.0014(4) 0.3435(6) 0.9822(3) 0.0984(15) Uani 0.637(5) 1 d D U P A 2 H73A H -0.069731 0.308825 0.984978 0.118 Uiso 0.637(5) 1 calc R U P A 2 C74A C 0.0804(4) 0.3930(5) 1.0348(3) 0.0979(15) Uani 0.637(5) 1 d D U P A 2 H74A H 0.063483 0.388571 1.072628 0.118 Uiso 0.637(5) 1 calc R U P A 2 C75A C 0.1855(5) 0.4499(12) 1.0339(3) 0.093(2) Uani 0.637(5) 1 d D U P A 2 C76A C 0.2057(5) 0.4220(6) 0.9798(3) 0.114(2) Uani 0.637(5) 1 d D U P A 2 H76A H 0.278389 0.438767 0.978608 0.137 Uiso 0.637(5) 1 calc R U P A 2 C77A C 0.1274(5) 0.3706(6) 0.9260(3) 0.108(2) Uani 0.637(5) 1 d D U P A 2 H77A H 0.148513 0.355167 0.889705 0.129 Uiso 0.637(5) 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.150(3) 0.0801(15) 0.0985(17) 0.0109(13) 0.0244(17) 0.0495(17) O2 0.0723(14) 0.1174(19) 0.1194(19) 0.0563(16) 0.0188(13) 0.0274(13) O3 0.0875(14) 0.0654(11) 0.1233(16) 0.0506(11) 0.0426(12) 0.0420(11) O4 0.155(2) 0.0516(11) 0.1044(16) 0.0241(11) 0.0103(15) 0.0512(14) C1 0.119(3) 0.0593(15) 0.089(2) 0.0364(15) 0.0385(19) 0.0578(18) C2 0.118(3) 0.0539(15) 0.089(2) 0.0204(15) 0.0261(19) 0.0462(18) C3 0.093(2) 0.0553(15) 0.100(2) 0.0184(15) 0.0220(18) 0.0328(15) C4 0.0836(19) 0.0543(14) 0.097(2) 0.0315(14) 0.0319(16) 0.0409(14) C5 0.0842(18) 0.0565(14) 0.0902(18) 0.0421(13) 0.0306(15) 0.0472(14) C6 0.098(2) 0.0617(15) 0.100(2) 0.0487(16) 0.0372(18) 0.0515(16) C7 0.100(2) 0.097(2) 0.109(3) 0.067(2) 0.049(2) 0.059(2) C8 0.082(2) 0.116(3) 0.122(3) 0.074(2) 0.040(2) 0.045(2) C9 0.0691(18) 0.0846(19) 0.095(2) 0.0483(17) 0.0191(16) 0.0335(16) C10 0.0736(17) 0.0620(15) 0.0901(19) 0.0442(14) 0.0241(14) 0.0385(13) C11 0.0761(17) 0.0614(14) 0.0887(18) 0.0407(13) 0.0221(14) 0.0383(13) C12 0.0711(16) 0.0605(14) 0.0753(16) 0.0295(12) 0.0155(13) 0.0370(13) C13 0.0785(18) 0.0593(15) 0.0906(19) 0.0301(13) 0.0246(15) 0.0370(14) C14 0.0748(18) 0.0712(18) 0.114(2) 0.0308(16) 0.0295(17) 0.0384(15) C15 0.079(2) 0.0718(18) 0.118(3) 0.0193(17) 0.0126(18) 0.0459(17) C16 0.090(2) 0.0599(15) 0.0771(17) 0.0149(13) 0.0072(15) 0.0439(15) C17 0.0766(17) 0.0568(14) 0.0699(15) 0.0202(12) 0.0071(13) 0.0334(13) C18 0.088(2) 0.0569(14) 0.0773(17) 0.0246(13) 0.0103(14) 0.0329(14) C19 0.101(2) 0.0507(14) 0.0775(17) 0.0198(12) 0.0112(16) 0.0252(15) C20 0.131(3) 0.0464(14) 0.0760(18) 0.0144(12) 0.0034(18) 0.0458(17) C21 0.108(2) 0.0594(16) 0.0861(19) 0.0140(14) 0.0067(17) 0.0492(18) C22 0.121(4) 0.111(3) 0.132(4) -0.018(3) 0.014(3) 0.024(3) C25 0.170(4) 0.0545(17) 0.096(2) 0.0326(16) 0.011(2) 0.044(2) C26 0.136(3) 0.0748(19) 0.098(2) 0.0387(16) 0.046(2) 0.069(2) C27 0.112(2) 0.0721(17) 0.087(2) 0.0354(15) 0.0421(18) 0.0583(18) C28 0.118(3) 0.0673(17) 0.094(2) 0.0296(16) 0.051(2) 0.0501(18) C29 0.106(2) 0.0767(19) 0.0804(18) 0.0280(15) 0.0339(17) 0.0464(18) C30 0.096(2) 0.0705(17) 0.0764(18) 0.0312(14) 0.0339(16) 0.0472(16) C31 0.115(3) 0.0666(17) 0.088(2) 0.0322(15) 0.0269(18) 0.0513(18) C32 0.124(3) 0.0667(17) 0.0835(19) 0.0311(14) 0.0235(18) 0.0562(18) C33 0.090(2) 0.0674(16) 0.0769(17) 0.0237(13) 0.0248(15) 0.0430(15) C34 0.093(2) 0.0704(17) 0.0831(19) 0.0265(14) 0.0289(16) 0.0427(16) C35 0.092(2) 0.0702(17) 0.0709(16) 0.0284(13) 0.0245(15) 0.0346(15) C36 0.0711(17) 0.0633(15) 0.0796(17) 0.0272(13) 0.0142(13) 0.0270(13) C37 0.117(3) 0.085(2) 0.086(2) 0.0377(16) 0.0387(18) 0.065(2) C38 0.126(3) 0.0814(19) 0.0768(18) 0.0344(15) 0.0347(18) 0.064(2) C39 0.0739(17) 0.0638(15) 0.0832(17) 0.0301(13) 0.0075(14) 0.0230(13) C78 0.123(3) 0.0710(18) 0.127(3) 0.0277(18) 0.017(2) 0.0648(19) O5 0.075(4) 0.068(4) 0.095(5) 0.017(3) 0.003(4) 0.030(4) O6 0.089(4) 0.082(4) 0.072(4) 0.017(3) -0.001(3) 0.017(3) O7 0.102(4) 0.086(5) 0.114(5) 0.039(4) 0.015(4) 0.043(4) O8 0.079(3) 0.066(4) 0.122(4) 0.030(3) 0.015(3) 0.017(3) C40 0.075(4) 0.059(4) 0.079(4) 0.025(3) 0.001(3) 0.022(3) C41 0.073(3) 0.055(4) 0.081(4) 0.024(3) -0.005(3) 0.023(3) C42 0.076(4) 0.056(4) 0.080(5) 0.024(3) 0.002(3) 0.018(3) C43 0.070(4) 0.056(5) 0.077(5) 0.022(4) 0.003(3) 0.024(3) C44 0.075(3) 0.057(4) 0.076(4) 0.022(3) -0.001(3) 0.022(3) C45 0.076(3) 0.055(4) 0.074(4) 0.031(3) 0.003(3) 0.023(3) C46 0.077(4) 0.063(4) 0.083(5) 0.029(3) 0.004(4) 0.024(4) C47 0.086(4) 0.063(4) 0.078(4) 0.023(3) 0.006(4) 0.025(4) C48 0.079(4) 0.066(4) 0.071(4) 0.018(3) -0.001(3) 0.022(3) C49 0.076(3) 0.061(4) 0.070(4) 0.028(3) -0.002(3) 0.020(3) C50 0.075(3) 0.070(4) 0.084(4) 0.023(3) -0.008(3) 0.022(3) C51 0.069(3) 0.067(3) 0.089(3) 0.028(3) 0.000(3) 0.025(3) C52 0.078(3) 0.080(4) 0.104(4) 0.035(3) 0.010(4) 0.035(3) C53 0.069(3) 0.087(4) 0.105(4) 0.031(4) 0.007(4) 0.024(4) C54 0.063(4) 0.088(5) 0.105(5) 0.031(4) 0.006(4) 0.023(4) C55 0.051(3) 0.072(4) 0.099(4) 0.033(3) 0.003(3) 0.025(3) C56 0.054(3) 0.073(4) 0.098(4) 0.030(3) -0.002(3) 0.021(3) C57 0.053(4) 0.068(4) 0.108(4) 0.028(4) -0.002(4) 0.012(4) C58 0.059(3) 0.074(4) 0.118(4) 0.025(4) 0.000(3) 0.014(3) C59 0.055(3) 0.069(4) 0.124(4) 0.040(3) 0.003(3) 0.018(3) C60 0.047(3) 0.084(4) 0.116(4) 0.045(3) 0.008(3) 0.020(3) C61 0.089(8) 0.071(7) 0.103(8) 0.015(5) 0.012(7) 0.042(6) C62 0.093(7) 0.084(7) 0.095(8) 0.014(7) 0.005(6) 0.028(6) C63 0.129(8) 0.083(8) 0.130(9) 0.023(7) 0.035(7) 0.057(7) C64 0.080(6) 0.063(7) 0.135(7) 0.005(6) 0.036(6) 0.024(5) C65 0.048(3) 0.102(4) 0.134(4) 0.064(4) 0.030(3) 0.028(3) C66 0.044(3) 0.101(4) 0.135(4) 0.074(4) 0.030(3) 0.028(3) C67 0.050(3) 0.111(4) 0.125(5) 0.077(4) 0.033(3) 0.042(3) C68 0.061(3) 0.109(4) 0.131(5) 0.077(4) 0.022(4) 0.047(3) C69 0.060(3) 0.094(4) 0.136(4) 0.076(3) 0.035(3) 0.036(3) C70 0.054(3) 0.101(5) 0.131(4) 0.092(4) 0.029(3) 0.025(3) C71 0.055(3) 0.104(5) 0.142(4) 0.074(4) 0.024(3) 0.032(3) C72 0.061(3) 0.094(4) 0.134(4) 0.073(3) 0.032(3) 0.038(3) C73 0.085(4) 0.087(4) 0.151(4) 0.043(4) 0.038(3) 0.064(3) C74 0.094(4) 0.084(4) 0.154(4) 0.032(4) 0.034(3) 0.076(3) C75 0.088(3) 0.073(3) 0.124(4) 0.042(3) 0.028(3) 0.068(3) C76 0.079(4) 0.069(4) 0.118(4) 0.066(3) 0.033(3) 0.031(3) C77 0.066(4) 0.078(4) 0.123(4) 0.075(3) 0.033(3) 0.023(3) C23 0.064(6) 0.106(9) 0.137(8) 0.042(8) 0.016(6) 0.016(6) C24 0.088(3) 0.089(3) 0.167(6) 0.071(4) 0.064(4) 0.043(3) C23A 0.083(5) 0.117(7) 0.152(6) 0.067(5) 0.021(4) 0.020(4) C24A 0.117(12) 0.080(10) 0.138(12) 0.073(9) 0.043(10) 0.042(9) N1A 0.101(9) 0.088(9) 0.090(9) 0.028(8) 0.005(8) 0.042(8) N2A 0.045(5) 0.048(6) 0.077(6) 0.021(5) 0.047(5) 0.010(4) N3A 0.128(10) 0.046(8) 0.125(10) -0.001(8) 0.081(8) -0.015(8) N4A 0.099(9) 0.072(9) 0.091(10) 0.021(8) 0.033(8) 0.031(8) C79A 0.060(3) 0.064(4) 0.066(4) 0.002(4) -0.002(3) 0.029(3) C80A 0.064(4) 0.066(5) 0.066(5) 0.005(5) -0.002(4) 0.033(4) C81A 0.068(4) 0.066(5) 0.069(5) 0.009(4) 0.002(4) 0.033(4) C82A 0.064(4) 0.059(4) 0.072(4) 0.006(4) 0.009(4) 0.022(4) C83A 0.059(4) 0.061(5) 0.068(5) 0.008(4) 0.002(4) 0.034(4) C84A 0.065(4) 0.060(5) 0.066(5) 0.005(4) -0.004(4) 0.029(4) C85A 0.051(4) 0.057(4) 0.063(4) 0.004(4) -0.005(3) 0.020(3) C86A 0.064(4) 0.062(5) 0.070(5) 0.006(4) 0.002(4) 0.021(4) C87A 0.054(4) 0.052(5) 0.069(5) -0.001(4) 0.002(4) 0.006(4) C88A 0.073(5) 0.059(5) 0.077(5) 0.005(5) 0.020(4) 0.009(4) C89A 0.097(7) 0.056(7) 0.091(7) 0.007(7) 0.038(6) -0.012(6) C90A 0.076(6) 0.063(6) 0.079(7) 0.007(6) 0.019(6) 0.011(6) N1 0.100(6) 0.070(5) 0.093(7) 0.019(5) 0.010(5) 0.037(4) N2 0.105(6) 0.068(5) 0.080(5) 0.023(4) 0.032(4) 0.034(4) N3 0.103(7) 0.092(6) 0.107(6) 0.016(6) 0.047(6) -0.014(6) N4 0.103(6) 0.073(5) 0.091(5) 0.024(4) 0.032(4) 0.047(5) C79 0.056(3) 0.054(4) 0.058(4) 0.003(3) 0.001(3) 0.017(3) C80 0.058(3) 0.056(4) 0.069(4) 0.009(3) 0.005(3) 0.025(3) C81 0.059(3) 0.065(4) 0.066(4) 0.008(3) -0.004(3) 0.032(3) C82 0.058(3) 0.058(4) 0.064(4) 0.004(3) 0.001(3) 0.024(3) C83 0.070(4) 0.058(4) 0.064(4) 0.003(3) 0.000(3) 0.033(3) C84 0.066(3) 0.061(4) 0.065(4) 0.012(3) 0.004(3) 0.030(3) C85 0.056(3) 0.057(3) 0.063(4) 0.007(3) 0.002(3) 0.017(3) C86 0.066(4) 0.062(4) 0.071(5) 0.008(4) -0.006(4) 0.023(4) C87 0.063(4) 0.058(4) 0.068(4) 0.020(4) 0.010(4) 0.016(3) C88 0.065(3) 0.058(4) 0.070(4) 0.005(3) 0.004(3) 0.025(3) C89 0.077(4) 0.058(4) 0.076(4) 0.009(4) 0.032(4) 0.009(3) C90 0.076(4) 0.055(4) 0.078(4) 0.014(3) 0.012(3) 0.016(3) O5A 0.079(3) 0.066(3) 0.094(4) 0.008(2) -0.010(2) 0.025(3) O6A 0.093(3) 0.077(3) 0.071(3) -0.010(2) -0.008(2) 0.039(2) O7A 0.098(2) 0.067(2) 0.091(3) 0.0148(19) 0.009(2) 0.042(2) O8A 0.080(3) 0.065(3) 0.165(4) 0.043(3) 0.002(3) 0.023(2) C40A 0.075(3) 0.059(3) 0.078(4) 0.026(2) 0.003(2) 0.025(2) C41A 0.072(3) 0.058(3) 0.081(3) 0.023(2) -0.005(2) 0.021(2) C42A 0.080(3) 0.050(3) 0.076(4) 0.014(2) -0.001(2) 0.023(2) C43A 0.077(3) 0.047(3) 0.070(3) 0.017(2) -0.003(2) 0.016(2) C44A 0.075(2) 0.051(3) 0.068(3) 0.0206(19) 0.0010(19) 0.0244(18) C45A 0.075(2) 0.056(3) 0.078(4) 0.028(2) -0.001(2) 0.022(2) C46A 0.080(3) 0.060(3) 0.081(3) 0.020(2) 0.005(2) 0.027(2) C47A 0.086(3) 0.066(3) 0.082(3) 0.018(2) 0.004(3) 0.033(2) C48A 0.085(3) 0.062(2) 0.071(3) 0.013(2) -0.001(2) 0.032(2) C49A 0.074(2) 0.055(3) 0.072(3) 0.019(2) -0.003(2) 0.0259(19) C50A 0.075(2) 0.059(2) 0.072(3) 0.007(2) -0.010(2) 0.028(2) C51A 0.066(2) 0.053(2) 0.082(3) 0.011(2) -0.011(2) 0.021(2) C52A 0.080(3) 0.057(2) 0.087(3) 0.016(2) 0.002(2) 0.028(2) C53A 0.068(2) 0.064(3) 0.102(3) 0.022(2) 0.002(2) 0.018(2) C54A 0.067(3) 0.069(3) 0.103(3) 0.024(3) 0.000(3) 0.020(2) C55A 0.055(2) 0.062(2) 0.114(3) 0.029(2) -0.008(2) 0.013(2) C56A 0.056(2) 0.055(3) 0.101(3) 0.021(2) -0.010(2) 0.016(2) C57A 0.057(2) 0.059(3) 0.124(4) 0.022(3) -0.013(3) 0.015(2) C58A 0.062(3) 0.065(3) 0.141(4) 0.027(3) -0.012(3) 0.018(2) C59A 0.058(2) 0.065(3) 0.139(4) 0.043(3) -0.007(3) 0.012(2) C60A 0.053(3) 0.071(3) 0.126(3) 0.041(3) -0.005(3) 0.016(2) C61A 0.095(6) 0.077(5) 0.102(5) 0.002(3) -0.008(4) 0.024(4) C62A 0.106(5) 0.079(3) 0.098(5) -0.020(3) -0.006(4) 0.039(4) C63A 0.154(6) 0.060(4) 0.115(5) 0.019(3) 0.045(4) 0.062(4) C64A 0.090(4) 0.077(5) 0.205(9) 0.043(5) 0.006(6) 0.037(4) C65A 0.045(2) 0.087(3) 0.150(4) 0.061(3) 0.012(2) 0.022(2) C66A 0.047(2) 0.098(3) 0.143(4) 0.075(3) 0.025(3) 0.022(2) C67A 0.055(2) 0.115(4) 0.155(4) 0.075(4) 0.020(3) 0.033(3) C68A 0.070(3) 0.112(3) 0.149(4) 0.068(4) 0.024(3) 0.043(3) C69A 0.053(2) 0.091(3) 0.136(3) 0.080(2) 0.032(2) 0.034(2) C70A 0.055(2) 0.103(4) 0.133(3) 0.080(3) 0.024(2) 0.035(2) C71A 0.051(2) 0.105(4) 0.148(3) 0.075(3) 0.010(2) 0.036(2) C72A 0.057(2) 0.093(3) 0.137(3) 0.076(2) 0.029(2) 0.041(2) C73A 0.071(3) 0.114(3) 0.149(4) 0.062(3) 0.041(2) 0.063(3) C74A 0.094(3) 0.106(3) 0.136(3) 0.048(3) 0.037(3) 0.078(3) C75A 0.099(3) 0.075(3) 0.124(3) 0.041(3) 0.027(3) 0.050(3) C76A 0.083(3) 0.118(4) 0.118(3) 0.067(3) 0.024(3) -0.005(3) C77A 0.074(3) 0.127(4) 0.112(3) 0.069(3) 0.035(2) 0.004(3) 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' 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' 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 C2 O1 C22 117.2(3) . . ? C9 O2 C23 117.9(7) . . ? C9 O2 C23A 115.0(5) . . ? C13 O3 C24 118.6(3) . . ? C13 O3 C24A 114.3(11) . . ? C20 O4 C25 117.3(3) . . ? C2 C1 C6 118.1(3) . . ? C2 C1 C26 118.8(3) . . ? C6 C1 C26 123.1(3) . . ? O1 C2 C1 116.5(3) . . ? O1 C2 C3 122.2(4) . . ? C1 C2 C3 121.3(3) . . ? C2 C3 H3 120.0 . . ? C4 C3 C2 119.9(3) . . ? C4 C3 H3 120.0 . . ? C3 C4 H4 118.8 . . ? C3 C4 C5 122.4(3) . . ? C5 C4 H4 118.8 . . ? C4 C5 C6 116.5(3) . . ? C4 C5 C10 122.2(3) . . ? C10 C5 C6 121.3(3) . . ? C1 C6 C5 121.5(3) . . ? C7 C6 C1 122.3(3) . . ? C7 C6 C5 116.2(3) . . ? C6 C7 H7 118.7 . . ? C8 C7 C6 122.5(3) . . ? C8 C7 H7 118.7 . . ? C7 C8 H8 119.7 . . ? C7 C8 C9 120.6(3) . . ? C9 C8 H8 119.7 . . ? O2 C9 C8 122.1(3) . . ? O2 C9 C10 116.7(3) . . ? C10 C9 C8 121.2(3) . . ? C5 C10 C11 122.0(3) . . ? C9 C10 C5 118.1(3) . . ? C9 C10 C11 119.8(3) . . ? C10 C11 H11A 108.1 . . ? C10 C11 H11B 108.1 . . ? C10 C11 C12 116.8(2) . . ? H11A C11 H11B 107.3 . . ? C12 C11 H11A 108.1 . . ? C12 C11 H11B 108.1 . . ? C13 C12 C11 121.2(2) . . ? C13 C12 C17 118.0(2) . . ? C17 C12 C11 120.8(2) . . ? O3 C13 C14 122.0(3) . . ? C12 C13 O3 116.6(2) . . ? C12 C13 C14 121.5(3) . . ? C13 C14 H14 119.6 . . ? C15 C14 C13 120.9(3) . . ? C15 C14 H14 119.6 . . ? C14 C15 H15 119.5 . . ? C14 C15 C16 121.0(3) . . ? C16 C15 H15 119.5 . . ? C15 C16 C17 117.8(3) . . ? C15 C16 C21 122.1(3) . . ? C17 C16 C21 120.1(3) . . ? C16 C17 C12 120.6(3) . . ? C18 C17 C12 121.6(2) . . ? C18 C17 C16 117.7(2) . . ? C17 C18 H18 119.4 . . ? C19 C18 C17 121.2(3) . . ? C19 C18 H18 119.4 . . ? C18 C19 H19 119.6 . . ? C18 C19 C20 120.9(3) . . ? C20 C19 H19 119.6 . . ? O4 C20 C19 122.5(4) . . ? O4 C20 C21 117.0(3) . . ? C21 C20 C19 120.4(3) . . ? C16 C21 C78 120.1(3) . . ? C20 C21 C16 119.1(3) . . ? C20 C21 C78 120.9(3) . . ? O1 C22 H22A 109.5 . . ? O1 C22 H22B 109.5 . . ? O1 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O4 C25 H25A 109.5 . . ? O4 C25 H25B 109.5 . . ? O4 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C1 C26 H26A 109.0 . . ? C1 C26 H26B 109.0 . . ? C1 C26 C27 113.1(2) . . ? H26A C26 H26B 107.8 . . ? C27 C26 H26A 109.0 . . ? C27 C26 H26B 109.0 . . ? C28 C27 C26 122.7(3) . . ? C28 C27 C32 116.5(3) . . ? C32 C27 C26 120.8(3) . . ? C27 C28 H28 119.0 . . ? C27 C28 C29 122.0(3) . . ? C29 C28 H28 119.0 . . ? C28 C29 H29 119.7 . . ? C30 C29 C28 120.7(3) . . ? C30 C29 H29 119.7 . . ? C29 C30 C33 121.9(3) . . ? C31 C30 C29 117.8(3) . . ? C31 C30 C33 120.2(3) . . ? C30 C31 H31 119.5 . . ? C30 C31 C32 121.1(3) . . ? C32 C31 H31 119.5 . . ? C27 C32 H32 119.1 . . ? C31 C32 C27 121.7(3) . . ? C31 C32 H32 119.1 . . ? C34 C33 C30 122.0(2) . . ? C34 C33 C38 117.6(3) . . ? C38 C33 C30 120.4(3) . . ? C33 C34 H34 119.4 . . ? C33 C34 C35 121.3(3) . . ? C35 C34 H34 119.4 . . ? C34 C35 H35 119.2 . . ? C36 C35 C34 121.6(3) . . ? C36 C35 H35 119.2 . . ? C35 C36 C37 117.7(3) . . ? C35 C36 C39 122.4(3) . . ? C37 C36 C39 119.9(3) . . ? C36 C37 H37 119.9 . . ? C36 C37 C38 120.3(3) . . ? C38 C37 H37 119.9 . . ? C33 C38 C37 121.5(3) . . ? C33 C38 H38 119.2 . . ? C37 C38 H38 119.2 . . ? C36 C39 H39A 109.1 . . ? C36 C39 H39B 109.1 . . ? C36 C39 H39C 109.2 . . ? C36 C39 H39D 109.2 . . ? H39A C39 H39B 107.8 . . ? H39C C39 H39D 107.9 . . ? C40 C39 C36 112.6(15) . . ? C40 C39 H39A 109.1 . . ? C40 C39 H39B 109.1 . . ? C40A C39 C36 112.0(8) . . ? C40A C39 H39C 109.2 . . ? C40A C39 H39D 109.2 . . ? C21 C78 H78A 109.6 . . ? C21 C78 H78B 109.6 . . ? C21 C78 H78C 108.3 . . ? C21 C78 H78D 108.3 . . ? C21 C78 C75A 116.1(6) . . ? H78A C78 H78B 108.2 . . ? H78C C78 H78D 107.4 . . ? C75 C78 C21 110.1(7) . . ? C75 C78 H78A 109.6 . . ? C75 C78 H78B 109.6 . . ? C75A C78 H78C 108.3 . . ? C75A C78 H78D 108.3 . . ? C41 O5 C61 117.6(8) . . ? C48 O6 C62 115.5(8) . . ? C52 O7 C63 117.4(8) . . ? C59 O8 C64 115.3(9) . . ? C41 C40 C39 121.6(5) . . ? C41 C40 C45 118.8(5) . . ? C45 C40 C39 119.6(5) . . ? O5 C41 C42 122.0(6) . . ? C40 C41 O5 116.3(6) . . ? C40 C41 C42 121.7(6) . . ? C41 C42 H42 120.7 . . ? C43 C42 C41 118.7(7) . . ? C43 C42 H42 120.7 . . ? C42 C43 H43 118.3 . . ? C42 C43 C44 123.3(6) . . ? C44 C43 H43 118.3 . . ? C43 C44 C45 117.1(6) . . ? C43 C44 C49 124.2(6) . . ? C45 C44 C49 118.7(7) . . ? C44 C45 C40 120.3(6) . . ? C46 C45 C40 120.7(6) . . ? C46 C45 C44 119.0(5) . . ? C45 C46 H46 119.3 . . ? C47 C46 C45 121.4(7) . . ? C47 C46 H46 119.3 . . ? C46 C47 H47 119.6 . . ? C46 C47 C48 120.7(7) . . ? C48 C47 H47 119.6 . . ? O6 C48 C47 122.5(8) . . ? O6 C48 C49 116.2(7) . . ? C49 C48 C47 121.2(6) . . ? C44 C49 C50 120.3(7) . . ? C48 C49 C44 118.8(6) . . ? C48 C49 C50 120.9(6) . . ? C49 C50 H50A 107.6 . . ? C49 C50 H50B 107.6 . . ? H50A C50 H50B 107.1 . . ? C51 C50 C49 118.7(6) . . ? C51 C50 H50A 107.6 . . ? C51 C50 H50B 107.6 . . ? C52 C51 C50 119.5(6) . . ? C52 C51 C56 120.4(7) . . ? C56 C51 C50 120.0(7) . . ? O7 C52 C51 116.4(7) . . ? O7 C52 C53 122.8(8) . . ? C51 C52 C53 120.5(6) . . ? C52 C53 H53 120.3 . . ? C54 C53 C52 119.4(8) . . ? C54 C53 H53 120.3 . . ? C53 C54 H54 118.3 . . ? C53 C54 C55 123.4(8) . . ? C55 C54 H54 118.3 . . ? C54 C55 C56 117.1(6) . . ? C54 C55 C60 124.1(7) . . ? C60 C55 C56 118.8(8) . . ? C51 C56 C55 118.7(8) . . ? C57 C56 C51 122.9(7) . . ? C57 C56 C55 118.4(6) . . ? C56 C57 H57 119.3 . . ? C56 C57 C58 121.3(8) . . ? C58 C57 H57 119.3 . . ? C57 C58 H58 120.1 . . ? C57 C58 C59 119.8(9) . . ? C59 C58 H58 120.1 . . ? O8 C59 C58 122.8(9) . . ? C60 C59 O8 116.2(8) . . ? C60 C59 C58 120.8(7) . . ? C55 C60 C65 117.4(8) . . ? C59 C60 C55 120.6(8) . . ? C59 C60 C65 121.8(7) . . ? O5 C61 H61A 109.5 . . ? O5 C61 H61B 109.5 . . ? O5 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? O6 C62 H62A 109.5 . . ? O6 C62 H62B 109.5 . . ? O6 C62 H62C 109.5 . . ? H62A C62 H62B 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? O7 C63 H63A 109.5 . . ? O7 C63 H63B 109.5 . . ? O7 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? O8 C64 H64A 109.5 . . ? O8 C64 H64B 109.5 . . ? O8 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C60 C65 H65A 109.4 . . ? C60 C65 H65B 109.4 . . ? H65A C65 H65B 108.0 . . ? C66 C65 C60 111.3(6) . . ? C66 C65 H65A 109.4 . . ? C66 C65 H65B 109.4 . . ? C67 C66 C65 121.1(8) . . ? C67 C66 C71 117.4(7) . . ? C71 C66 C65 120.7(8) . . ? C66 C67 H67 118.9 . . ? C66 C67 C68 122.1(6) . . ? C68 C67 H67 118.9 . . ? C67 C68 H68 120.1 . . ? C67 C68 C69 119.7(7) . . ? C69 C68 H68 120.1 . . ? C68 C69 C72 121.5(7) . . ? C70 C69 C68 116.4(6) . . ? C70 C69 C72 120.5(7) . . ? C69 C70 H70 118.8 . . ? C69 C70 C71 122.4(7) . . ? C71 C70 H70 118.8 . . ? C66 C71 C70 121.2(8) . . ? C66 C71 H71 119.4 . . ? C70 C71 H71 119.4 . . ? C73 C72 C69 117.2(7) . . ? C77 C72 C69 121.2(10) . . ? C77 C72 C73 108.1(9) . . ? C72 C73 H73 120.3 . . ? C74 C73 C72 119.3(7) . . ? C74 C73 H73 120.4 . . ? C73 C74 H74 120.0 . . ? C73 C74 C75 120.1(7) . . ? C75 C74 H74 120.0 . . ? C74 C75 C78 117.5(9) . . ? C76 C75 C78 121.3(10) . . ? C76 C75 C74 107.5(10) . . ? C75 C76 H76 119.7 . . ? C75 C76 C77 120.6(7) . . ? C77 C76 H76 119.7 . . ? C72 C77 C76 119.0(7) . . ? C72 C77 H77 120.5 . . ? C76 C77 H77 120.5 . . ? O2 C23 H23A 109.5 . . ? O2 C23 H23B 109.5 . . ? O2 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? O3 C24 H24A 109.5 . . ? O3 C24 H24B 109.5 . . ? O3 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? O2 C23A H23D 109.5 . . ? O2 C23A H23E 109.5 . . ? O2 C23A H23F 109.5 . . ? H23D C23A H23E 109.5 . . ? H23D C23A H23F 109.5 . . ? H23E C23A H23F 109.5 . . ? O3 C24A H24D 109.5 . . ? O3 C24A H24E 109.5 . . ? O3 C24A H24F 109.5 . . ? H24D C24A H24E 109.5 . . ? H24D C24A H24F 109.5 . . ? H24E C24A H24F 109.5 . . ? C80A C79A C84A 115.0(9) . . ? C85A C79A C80A 122.8(9) . . ? C85A C79A C84A 122.3(10) . . ? C79A C80A H80A 118.6 . . ? C81A C80A C79A 122.9(10) . . ? C81A C80A H80A 118.6 . . ? C80A C81A H81A 118.8 . . ? C80A C81A C82A 122.3(10) . . ? C82A C81A H81A 118.8 . . ? C83A C82A C81A 115.1(8) . . ? C88A C82A C81A 122.9(11) . . ? C88A C82A C83A 122.0(10) . . ? C82A C83A H83A 118.9 . . ? C84A C83A C82A 122.3(10) . . ? C84A C83A H83A 118.9 . . ? C79A C84A H84A 118.8 . . ? C83A C84A C79A 122.5(10) . . ? C83A C84A H84A 118.8 . . ? C79A C85A C86A 123.5(10) . . ? C79A C85A C87A 118.7(9) . . ? C87A C85A C86A 117.8(9) . . ? N1A C86A C85A 172.2(16) . . ? N2A C87A C85A 175.1(18) . . ? C82A C88A C89A 119.6(10) . . ? C82A C88A C90A 124.8(11) . . ? C90A C88A C89A 115.7(10) . . ? N3A C89A C88A 164(2) . . ? N4A C90A C88A 179(2) . . ? C80 C79 C84 114.6(7) . . ? C85 C79 C80 122.2(7) . . ? C85 C79 C84 123.2(8) . . ? C79 C80 H80 118.7 . . ? C81 C80 C79 122.7(7) . . ? C81 C80 H80 118.7 . . ? C80 C81 H81 118.6 . . ? C80 C81 C82 122.8(7) . . ? C82 C81 H81 118.6 . . ? C81 C82 C83 114.6(6) . . ? C88 C82 C81 124.2(8) . . ? C88 C82 C83 121.1(7) . . ? C82 C83 H83 118.8 . . ? C84 C83 C82 122.5(7) . . ? C84 C83 H83 118.8 . . ? C79 C84 H84 118.6 . . ? C83 C84 C79 122.8(7) . . ? C83 C84 H84 118.6 . . ? C79 C85 C86 122.2(7) . . ? C79 C85 C87 120.4(7) . . ? C87 C85 C86 117.4(7) . . ? N1 C86 C85 179.4(11) . . ? N2 C87 C85 179.1(10) . . ? C82 C88 C89 122.2(8) . . ? C82 C88 C90 123.6(9) . . ? C89 C88 C90 114.3(8) . . ? N3 C89 C88 171.4(13) . . ? N4 C90 C88 176.6(10) . . ? C41A O5A C61A 117.9(5) . . ? C48A O6A C62A 116.3(5) . . ? C52A O7A C63A 118.1(5) . . ? C59A O8A C64A 115.2(7) . . ? C41A C40A C39 119.8(4) . . ? C41A C40A C45A 119.1(4) . . ? C45A C40A C39 121.1(4) . . ? O5A C41A C42A 122.5(5) . . ? C40A C41A O5A 115.9(4) . . ? C40A C41A C42A 121.5(4) . . ? C41A C42A H42A 120.7 . . ? C43A C42A C41A 118.6(5) . . ? C43A C42A H42A 120.7 . . ? C42A C43A H43A 118.3 . . ? C42A C43A C44A 123.3(5) . . ? C44A C43A H43A 118.3 . . ? C43A C44A C45A 117.6(4) . . ? C43A C44A C49A 123.4(5) . . ? C45A C44A C49A 119.0(5) . . ? C44A C45A C40A 119.6(5) . . ? C46A C45A C40A 121.9(4) . . ? C46A C45A C44A 118.4(4) . . ? C45A C46A H46A 119.0 . . ? C47A C46A C45A 122.0(5) . . ? C47A C46A H46A 119.0 . . ? C46A C47A H47A 119.8 . . ? C46A C47A C48A 120.4(6) . . ? C48A C47A H47A 119.8 . . ? O6A C48A C47A 123.0(5) . . ? O6A C48A C49A 115.8(5) . . ? C49A C48A C47A 121.1(4) . . ? C44A C49A C50A 119.2(5) . . ? C48A C49A C44A 119.0(5) . . ? C48A C49A C50A 121.7(4) . . ? C49A C50A H50C 107.9 . . ? C49A C50A H50D 107.9 . . ? H50C C50A H50D 107.2 . . ? C51A C50A C49A 117.7(4) . . ? C51A C50A H50C 107.9 . . ? C51A C50A H50D 107.9 . . ? C52A C51A C50A 119.6(4) . . ? C52A C51A C56A 120.5(5) . . ? C56A C51A C50A 119.9(5) . . ? O7A C52A C51A 117.8(5) . . ? O7A C52A C53A 121.8(6) . . ? C51A C52A C53A 120.3(5) . . ? C52A C53A H53A 120.0 . . ? C54A C53A C52A 120.0(6) . . ? C54A C53A H53A 120.0 . . ? C53A C54A H54A 118.4 . . ? C53A C54A C55A 123.3(6) . . ? C55A C54A H54A 118.4 . . ? C54A C55A C56A 117.0(5) . . ? C54A C55A C60A 123.6(6) . . ? C60A C55A C56A 119.3(7) . . ? C51A C56A C55A 118.8(6) . . ? C57A C56A C51A 122.7(6) . . ? C57A C56A C55A 118.4(5) . . ? C56A C57A H57A 119.5 . . ? C58A C57A C56A 120.9(6) . . ? C58A C57A H57A 119.5 . . ? C57A C58A H58A 120.0 . . ? C57A C58A C59A 120.0(7) . . ? C59A C58A H58A 120.0 . . ? O8A C59A C58A 121.5(7) . . ? C60A C59A O8A 116.8(7) . . ? C60A C59A C58A 121.6(5) . . ? C55A C60A C65A 118.0(7) . . ? C59A C60A C55A 119.5(6) . . ? C59A C60A C65A 122.5(5) . . ? O5A C61A H61D 109.5 . . ? O5A C61A H61E 109.5 . . ? O5A C61A H61F 109.5 . . ? H61D C61A H61E 109.5 . . ? H61D C61A H61F 109.5 . . ? H61E C61A H61F 109.5 . . ? O6A C62A H62D 109.5 . . ? O6A C62A H62E 109.5 . . ? O6A C62A H62F 109.5 . . ? H62D C62A H62E 109.5 . . ? H62D C62A H62F 109.5 . . ? H62E C62A H62F 109.5 . . ? O7A C63A H63D 109.5 . . ? O7A C63A H63E 109.5 . . ? O7A C63A H63F 109.5 . . ? H63D C63A H63E 109.5 . . ? H63D C63A H63F 109.5 . . ? H63E C63A H63F 109.5 . . ? O8A C64A H64D 109.5 . . ? O8A C64A H64E 109.5 . . ? O8A C64A H64F 109.5 . . ? H64D C64A H64E 109.5 . . ? H64D C64A H64F 109.5 . . ? H64E C64A H64F 109.5 . . ? C60A C65A H65C 109.0 . . ? C60A C65A H65D 109.0 . . ? H65C C65A H65D 107.8 . . ? C66A C65A C60A 113.0(4) . . ? C66A C65A H65C 109.0 . . ? C66A C65A H65D 109.0 . . ? C67A C66A C65A 120.8(6) . . ? C67A C66A C71A 115.3(5) . . ? C71A C66A C65A 123.8(7) . . ? C66A C67A H67A 118.3 . . ? C66A C67A C68A 123.3(6) . . ? C68A C67A H67A 118.3 . . ? C67A C68A H68A 119.1 . . ? C69A C68A C67A 121.8(6) . . ? C69A C68A H68A 119.1 . . ? C68A C69A C72A 124.6(6) . . ? C70A C69A C68A 113.5(5) . . ? C70A C69A C72A 121.8(4) . . ? C69A C70A H70A 118.3 . . ? C69A C70A C71A 123.5(5) . . ? C71A C70A H70A 118.3 . . ? C66A C71A C70A 122.6(6) . . ? C66A C71A H71A 118.7 . . ? C70A C71A H71A 118.7 . . ? C73A C72A C69A 122.1(5) . . ? C77A C72A C69A 121.5(5) . . ? C77A C72A C73A 111.4(5) . . ? C72A C73A H73A 118.4 . . ? C74A C73A C72A 123.2(5) . . ? C74A C73A H73A 118.4 . . ? C73A C74A H74A 119.4 . . ? C73A C74A C75A 121.2(5) . . ? C75A C74A H74A 119.4 . . ? C74A C75A C78 123.0(6) . . ? C76A C75A C78 119.6(5) . . ? C76A C75A C74A 112.3(6) . . ? C75A C76A H76A 117.9 . . ? C75A C76A C77A 124.2(6) . . ? C77A C76A H76A 117.9 . . ? C72A C77A C76A 122.1(5) . . ? C72A C77A H77A 118.9 . . ? C76A C77A H77A 118.9 . . ? 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 O1 C2 1.368(4) . ? O1 C22 1.419(6) . ? O2 C9 1.383(4) . ? O2 C23 1.470(8) . ? O2 C23A 1.466(7) . ? O3 C13 1.383(3) . ? O3 C24 1.409(5) . ? O3 C24A 1.395(10) . ? O4 C20 1.372(3) . ? O4 C25 1.433(5) . ? C1 C2 1.370(5) . ? C1 C6 1.414(5) . ? C1 C26 1.511(4) . ? C2 C3 1.419(5) . ? C3 H3 0.9500 . ? C3 C4 1.356(5) . ? C4 H4 0.9500 . ? C4 C5 1.401(4) . ? C5 C6 1.443(4) . ? C5 C10 1.415(4) . ? C6 C7 1.406(5) . ? C7 H7 0.9500 . ? C7 C8 1.352(5) . ? C8 H8 0.9500 . ? C8 C9 1.391(5) . ? C9 C10 1.384(4) . ? C10 C11 1.518(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C12 1.531(4) . ? C12 C13 1.368(4) . ? C12 C17 1.435(3) . ? C13 C14 1.399(4) . ? C14 H14 0.9500 . ? C14 C15 1.362(4) . ? C15 H15 0.9500 . ? C15 C16 1.406(5) . ? C16 C17 1.423(4) . ? C16 C21 1.436(4) . ? C17 C18 1.408(4) . ? C18 H18 0.9500 . ? C18 C19 1.368(4) . ? C19 H19 0.9500 . ? C19 C20 1.402(5) . ? C20 C21 1.373(5) . ? C21 C78 1.521(5) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C26 C27 1.518(4) . ? C27 C28 1.362(5) . ? C27 C32 1.395(4) . ? C28 H28 0.9500 . ? C28 C29 1.406(4) . ? C29 H29 0.9500 . ? C29 C30 1.376(4) . ? C30 C31 1.373(4) . ? C30 C33 1.500(4) . ? C31 H31 0.9500 . ? C31 C32 1.388(4) . ? C32 H32 0.9500 . ? C33 C34 1.356(4) . ? C33 C38 1.386(4) . ? C34 H34 0.9500 . ? C34 C35 1.383(4) . ? C35 H35 0.9500 . ? C35 C36 1.377(4) . ? C36 C37 1.377(4) . ? C36 C39 1.520(4) . ? C37 H37 0.9500 . ? C37 C38 1.387(4) . ? C38 H38 0.9500 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C39 H39C 0.9900 . ? C39 H39D 0.9900 . ? C39 C40 1.514(7) . ? C39 C40A 1.512(5) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C78 H78C 0.9900 . ? C78 H78D 0.9900 . ? C78 C75 1.493(8) . ? C78 C75A 1.524(6) . ? O5 C41 1.396(7) . ? O5 C61 1.409(8) . ? O6 C48 1.365(7) . ? O6 C62 1.438(10) . ? O7 C52 1.340(8) . ? O7 C63 1.470(10) . ? O8 C59 1.372(8) . ? O8 C64 1.489(10) . ? C40 C41 1.351(7) . ? C40 C45 1.441(7) . ? C41 C42 1.424(8) . ? C42 H42 0.9500 . ? C42 C43 1.372(9) . ? C43 H43 0.9500 . ? C43 C44 1.382(8) . ? C44 C45 1.435(8) . ? C44 C49 1.452(8) . ? C45 C46 1.393(8) . ? C46 H46 0.9500 . ? C46 C47 1.360(7) . ? C47 H47 0.9500 . ? C47 C48 1.404(9) . ? C48 C49 1.373(9) . ? C49 C50 1.531(8) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C50 C51 1.513(9) . ? C51 C52 1.381(10) . ? C51 C56 1.438(8) . ? C52 C53 1.418(9) . ? C53 H53 0.9500 . ? C53 C54 1.366(9) . ? C54 H54 0.9500 . ? C54 C55 1.413(10) . ? C55 C56 1.461(10) . ? C55 C60 1.416(8) . ? C56 C57 1.385(10) . ? C57 H57 0.9500 . ? C57 C58 1.389(9) . ? C58 H58 0.9500 . ? C58 C59 1.415(11) . ? C59 C60 1.356(11) . ? C60 C65 1.551(10) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C65 C66 1.488(9) . ? C66 C67 1.337(10) . ? C66 C71 1.372(9) . ? C67 H67 0.9500 . ? C67 C68 1.404(10) . ? C68 H68 0.9500 . ? C68 C69 1.416(8) . ? C69 C70 1.342(8) . ? C69 C72 1.484(8) . ? C70 H70 0.9500 . ? C70 C71 1.393(8) . ? C71 H71 0.9500 . ? C72 C73 1.445(10) . ? C72 C77 1.373(9) . ? C73 H73 0.9500 . ? C73 C74 1.342(9) . ? C74 H74 0.9500 . ? C74 C75 1.410(10) . ? C75 C76 1.362(10) . ? C76 H76 0.9500 . ? C76 C77 1.399(8) . ? C77 H77 0.9500 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C23A H23D 0.9800 . ? C23A H23E 0.9800 . ? C23A H23F 0.9800 . ? C24A H24D 0.9800 . ? C24A H24E 0.9800 . ? C24A H24F 0.9800 . ? N1A C86A 1.158(13) . ? N2A C87A 1.075(12) . ? N3A C89A 1.048(15) . ? N4A C90A 1.182(14) . ? C79A C80A 1.445(11) . ? C79A C84A 1.458(11) . ? C79A C85A 1.323(11) . ? C80A H80A 0.9500 . ? C80A C81A 1.334(12) . ? C81A H81A 0.9500 . ? C81A C82A 1.457(11) . ? C82A C83A 1.453(11) . ? C82A C88A 1.351(11) . ? C83A H83A 0.9500 . ? C83A C84A 1.339(12) . ? C84A H84A 0.9500 . ? C85A C86A 1.429(10) . ? C85A C87A 1.422(11) . ? C88A C89A 1.421(11) . ? C88A C90A 1.418(10) . ? N1 C86 1.151(12) . ? N2 C87 1.086(10) . ? N3 C89 1.048(13) . ? N4 C90 1.176(11) . ? C79 C80 1.454(8) . ? C79 C84 1.455(8) . ? C79 C85 1.323(8) . ? C80 H80 0.9500 . ? C80 C81 1.336(9) . ? C81 H81 0.9500 . ? C81 C82 1.452(8) . ? C82 C83 1.460(8) . ? C82 C88 1.351(8) . ? C83 H83 0.9500 . ? C83 C84 1.334(9) . ? C84 H84 0.9500 . ? C85 C86 1.432(8) . ? C85 C87 1.427(8) . ? C88 C89 1.417(8) . ? C88 C90 1.429(8) . ? O5A C41A 1.390(6) . ? O5A C61A 1.409(7) . ? O6A C48A 1.366(5) . ? O6A C62A 1.435(7) . ? O7A C52A 1.337(6) . ? O7A C63A 1.463(7) . ? O8A C59A 1.367(6) . ? O8A C64A 1.480(9) . ? C40A C41A 1.358(6) . ? C40A C45A 1.437(6) . ? C41A C42A 1.424(6) . ? C42A H42A 0.9500 . ? C42A C43A 1.366(7) . ? C43A H43A 0.9500 . ? C43A C44A 1.383(7) . ? C44A C45A 1.436(6) . ? C44A C49A 1.450(6) . ? C45A C46A 1.393(7) . ? C46A H46A 0.9500 . ? C46A C47A 1.364(6) . ? C47A H47A 0.9500 . ? C47A C48A 1.407(8) . ? C48A C49A 1.369(7) . ? C49A C50A 1.538(7) . ? C50A H50C 0.9900 . ? C50A H50D 0.9900 . ? C50A C51A 1.516(7) . ? C51A C52A 1.384(8) . ? C51A C56A 1.437(6) . ? C52A C53A 1.419(8) . ? C53A H53A 0.9500 . ? C53A C54A 1.360(7) . ? C54A H54A 0.9500 . ? C54A C55A 1.413(9) . ? C55A C56A 1.463(8) . ? C55A C60A 1.420(7) . ? C56A C57A 1.391(8) . ? C57A H57A 0.9500 . ? C57A C58A 1.382(7) . ? C58A H58A 0.9500 . ? C58A C59A 1.419(9) . ? C59A C60A 1.354(9) . ? C60A C65A 1.549(9) . ? C61A H61D 0.9800 . ? C61A H61E 0.9800 . ? C61A H61F 0.9800 . ? C62A H62D 0.9800 . ? C62A H62E 0.9800 . ? C62A H62F 0.9800 . ? C63A H63D 0.9800 . ? C63A H63E 0.9800 . ? C63A H63F 0.9800 . ? C64A H64D 0.9800 . ? C64A H64E 0.9800 . ? C64A H64F 0.9800 . ? C65A H65C 0.9900 . ? C65A H65D 0.9900 . ? C65A C66A 1.495(7) . ? C66A C67A 1.334(9) . ? C66A C71A 1.370(7) . ? C67A H67A 0.9500 . ? C67A C68A 1.411(9) . ? C68A H68A 0.9500 . ? C68A C69A 1.410(6) . ? C69A C70A 1.358(7) . ? C69A C72A 1.486(6) . ? C70A H70A 0.9500 . ? C70A C71A 1.401(7) . ? C71A H71A 0.9500 . ? C72A C73A 1.427(8) . ? C72A C77A 1.369(7) . ? C73A H73A 0.9500 . ? C73A C74A 1.366(8) . ? C74A H74A 0.9500 . ? C74A C75A 1.396(8) . ? C75A C76A 1.353(8) . ? C76A H76A 0.9500 . ? C76A C77A 1.383(7) . ? C77A H77A 0.9500 . ? 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 O1 C2 C3 C4 -177.7(3) . . . . ? O2 C9 C10 C5 -178.4(2) . . . . ? O2 C9 C10 C11 -0.1(4) . . . . ? O3 C13 C14 C15 -178.9(3) . . . . ? O4 C20 C21 C16 175.5(3) . . . . ? O4 C20 C21 C78 -4.6(5) . . . . ? C1 C2 C3 C4 2.7(4) . . . . ? C1 C6 C7 C8 179.0(3) . . . . ? C1 C26 C27 C28 -129.4(4) . . . . ? C1 C26 C27 C32 53.1(5) . . . . ? C2 C1 C6 C5 0.2(4) . . . . ? C2 C1 C6 C7 -178.8(2) . . . . ? C2 C1 C26 C27 83.6(4) . . . . ? C2 C3 C4 C5 0.9(4) . . . . ? C3 C4 C5 C6 -3.7(3) . . . . ? C3 C4 C5 C10 177.0(2) . . . . ? C4 C5 C6 C1 3.1(3) . . . . ? C4 C5 C6 C7 -177.8(2) . . . . ? C4 C5 C10 C9 177.5(2) . . . . ? C4 C5 C10 C11 -0.8(3) . . . . ? C5 C6 C7 C8 0.0(4) . . . . ? C5 C10 C11 C12 -61.8(3) . . . . ? C6 C1 C2 O1 177.2(2) . . . . ? C6 C1 C2 C3 -3.2(4) . . . . ? C6 C1 C26 C27 -95.9(4) . . . . ? C6 C5 C10 C9 -1.8(3) . . . . ? C6 C5 C10 C11 179.9(2) . . . . ? C6 C7 C8 C9 -1.1(5) . . . . ? C7 C8 C9 O2 179.8(3) . . . . ? C7 C8 C9 C10 0.7(5) . . . . ? C8 C9 C10 C5 0.7(4) . . . . ? C8 C9 C10 C11 179.0(3) . . . . ? C9 C10 C11 C12 119.9(3) . . . . ? C10 C5 C6 C1 -177.6(2) . . . . ? C10 C5 C6 C7 1.5(3) . . . . ? C10 C11 C12 C13 119.4(3) . . . . ? C10 C11 C12 C17 -62.8(4) . . . . ? C11 C12 C13 O3 -0.2(4) . . . . ? C11 C12 C13 C14 180.0(3) . . . . ? C11 C12 C17 C16 177.3(3) . . . . ? C11 C12 C17 C18 -4.3(4) . . . . ? C12 C13 C14 C15 0.9(5) . . . . ? C12 C17 C18 C19 175.0(3) . . . . ? C13 C12 C17 C16 -4.8(4) . . . . ? C13 C12 C17 C18 173.6(3) . . . . ? C13 C14 C15 C16 -1.4(5) . . . . ? C14 C15 C16 C17 -1.3(5) . . . . ? C14 C15 C16 C21 178.0(3) . . . . ? C15 C16 C17 C12 4.3(4) . . . . ? C15 C16 C17 C18 -174.1(3) . . . . ? C15 C16 C21 C20 -179.8(3) . . . . ? C15 C16 C21 C78 0.2(5) . . . . ? C16 C17 C18 C19 -6.6(4) . . . . ? C16 C21 C78 C75 -76.0(10) . . . . ? C16 C21 C78 C75A -75.5(7) . . . . ? C17 C12 C13 O3 -178.0(2) . . . . ? C17 C12 C13 C14 2.1(4) . . . . ? C17 C16 C21 C20 -0.6(4) . . . . ? C17 C16 C21 C78 179.5(3) . . . . ? C17 C18 C19 C20 0.3(4) . . . . ? C18 C19 C20 O4 -175.2(3) . . . . ? C18 C19 C20 C21 6.1(5) . . . . ? C19 C20 C21 C16 -5.8(5) . . . . ? C19 C20 C21 C78 174.1(3) . . . . ? C20 C21 C78 C75 104.0(9) . . . . ? C20 C21 C78 C75A 104.6(7) . . . . ? C21 C16 C17 C12 -174.9(3) . . . . ? C21 C16 C17 C18 6.7(4) . . . . ? C21 C78 C75 C74 160.5(14) . . . . ? C21 C78 C75 C76 -64(2) . . . . ? C21 C78 C75A C74A 119.3(11) . . . . ? C21 C78 C75A C76A -33.3(16) . . . . ? C22 O1 C2 C1 173.4(3) . . . . ? C22 O1 C2 C3 -6.3(5) . . . . ? C25 O4 C20 C19 2.7(4) . . . . ? C25 O4 C20 C21 -178.6(3) . . . . ? C26 C1 C2 O1 -2.3(4) . . . . ? C26 C1 C2 C3 177.3(2) . . . . ? C26 C1 C6 C5 179.7(2) . . . . ? C26 C1 C6 C7 0.7(4) . . . . ? C26 C27 C28 C29 179.5(3) . . . . ? C26 C27 C32 C31 -179.5(3) . . . . ? C27 C28 C29 C30 0.6(5) . . . . ? C28 C27 C32 C31 2.8(5) . . . . ? C28 C29 C30 C31 1.9(5) . . . . ? C28 C29 C30 C33 -175.9(3) . . . . ? C29 C30 C31 C32 -1.9(5) . . . . ? C29 C30 C33 C34 -42.9(5) . . . . ? C29 C30 C33 C38 138.3(3) . . . . ? C30 C31 C32 C27 -0.5(5) . . . . ? C30 C33 C34 C35 179.9(3) . . . . ? C30 C33 C38 C37 -178.5(3) . . . . ? C31 C30 C33 C34 139.4(3) . . . . ? C31 C30 C33 C38 -39.4(5) . . . . ? C32 C27 C28 C29 -2.9(5) . . . . ? C33 C30 C31 C32 175.9(3) . . . . ? C33 C34 C35 C36 -0.6(5) . . . . ? C34 C33 C38 C37 2.6(5) . . . . ? C34 C35 C36 C37 1.1(5) . . . . ? C34 C35 C36 C39 -178.6(3) . . . . ? C35 C36 C37 C38 0.3(5) . . . . ? C35 C36 C39 C40 123.8(5) . . . . ? C35 C36 C39 C40A 115.2(4) . . . . ? C36 C37 C38 C33 -2.2(6) . . . . ? C36 C39 C40 C41 98(3) . . . . ? C36 C39 C40 C45 -83(3) . . . . ? C36 C39 C40A C41A 100.1(14) . . . . ? C36 C39 C40A C45A -79.9(15) . . . . ? C37 C36 C39 C40 -55.9(5) . . . . ? C37 C36 C39 C40A -64.5(4) . . . . ? C38 C33 C34 C35 -1.2(5) . . . . ? C39 C36 C37 C38 -180.0(3) . . . . ? C39 C40 C41 O5 -5(4) . . . . ? C39 C40 C41 C42 178(2) . . . . ? C39 C40 C45 C44 180(2) . . . . ? C39 C40 C45 C46 -2(4) . . . . ? C39 C40A C41A O5A 0(2) . . . . ? C39 C40A C41A C42A 176.9(13) . . . . ? C39 C40A C45A C44A 178.5(13) . . . . ? C39 C40A C45A C46A 0(2) . . . . ? C78 C75 C76 C77 -179.5(12) . . . . ? C78 C75A C76A C77A 175.8(9) . . . . ? O5 C41 C42 C43 -176.3(18) . . . . ? O6 C48 C49 C44 -177.3(11) . . . . ? O6 C48 C49 C50 0.0(17) . . . . ? O7 C52 C53 C54 178.7(11) . . . . ? O8 C59 C60 C55 179.5(10) . . . . ? O8 C59 C60 C65 4.6(16) . . . . ? C40 C41 C42 C43 0(3) . . . . ? C40 C45 C46 C47 179(2) . . . . ? C41 C40 C45 C44 -1(4) . . . . ? C41 C40 C45 C46 178(3) . . . . ? C41 C42 C43 C44 3(2) . . . . ? C42 C43 C44 C45 -4(2) . . . . ? C42 C43 C44 C49 175.9(13) . . . . ? C43 C44 C45 C40 3(3) . . . . ? C43 C44 C45 C46 -175(2) . . . . ? C43 C44 C49 C48 176.3(14) . . . . ? C43 C44 C49 C50 -1.0(19) . . . . ? C44 C45 C46 C47 -2(3) . . . . ? C44 C49 C50 C51 -62.3(13) . . . . ? C45 C40 C41 O5 176(2) . . . . ? C45 C40 C41 C42 -1(4) . . . . ? C45 C44 C49 C48 -4(2) . . . . ? C45 C44 C49 C50 179.1(14) . . . . ? C45 C46 C47 C48 -1(3) . . . . ? C46 C47 C48 O6 179.7(17) . . . . ? C46 C47 C48 C49 3(3) . . . . ? C47 C48 C49 C44 0(2) . . . . ? C47 C48 C49 C50 177.2(12) . . . . ? C48 C49 C50 C51 120.6(12) . . . . ? C49 C44 C45 C40 -177(2) . . . . ? C49 C44 C45 C46 5(3) . . . . ? C49 C50 C51 C52 125.6(10) . . . . ? C49 C50 C51 C56 -57.9(13) . . . . ? C50 C51 C52 O7 -1.0(15) . . . . ? C50 C51 C52 C53 -174.7(10) . . . . ? C50 C51 C56 C55 178.4(9) . . . . ? C50 C51 C56 C57 -2.3(15) . . . . ? C51 C52 C53 C54 -7.9(17) . . . . ? C51 C56 C57 C58 179.9(10) . . . . ? C52 C51 C56 C55 -5.1(15) . . . . ? C52 C51 C56 C57 174.1(11) . . . . ? C52 C53 C54 C55 3.3(17) . . . . ? C53 C54 C55 C56 0.3(16) . . . . ? C53 C54 C55 C60 -179.6(11) . . . . ? C54 C55 C56 C51 0.6(14) . . . . ? C54 C55 C56 C57 -178.7(10) . . . . ? C54 C55 C60 C59 -178.1(11) . . . . ? C54 C55 C60 C65 -3.0(15) . . . . ? C55 C56 C57 C58 -0.9(16) . . . . ? C55 C60 C65 C66 -85.8(12) . . . . ? C56 C51 C52 O7 -177.4(10) . . . . ? C56 C51 C52 C53 8.8(16) . . . . ? C56 C55 C60 C59 2.0(16) . . . . ? C56 C55 C60 C65 177.1(9) . . . . ? C56 C57 C58 C59 -2.5(18) . . . . ? C57 C58 C59 O8 -179.6(11) . . . . ? C57 C58 C59 C60 5.7(18) . . . . ? C58 C59 C60 C55 -5.5(18) . . . . ? C58 C59 C60 C65 179.7(10) . . . . ? C59 C60 C65 C66 89.2(12) . . . . ? C60 C55 C56 C51 -179.5(10) . . . . ? C60 C55 C56 C57 1.2(15) . . . . ? C60 C65 C66 C67 128.0(12) . . . . ? C60 C65 C66 C71 -41.3(17) . . . . ? C61 O5 C41 C40 176(2) . . . . ? C61 O5 C41 C42 -8(3) . . . . ? C62 O6 C48 C47 7.3(19) . . . . ? C62 O6 C48 C49 -175.6(12) . . . . ? C63 O7 C52 C51 179.0(12) . . . . ? C63 O7 C52 C53 -7.3(18) . . . . ? C64 O8 C59 C58 8.3(17) . . . . ? C64 O8 C59 C60 -176.7(11) . . . . ? C65 C66 C67 C68 -178.9(12) . . . . ? C65 C66 C71 C70 175.9(12) . . . . ? C66 C67 C68 C69 9(2) . . . . ? C67 C66 C71 C70 6(2) . . . . ? C67 C68 C69 C70 -6(2) . . . . ? C67 C68 C69 C72 -171.8(14) . . . . ? C68 C69 C70 C71 3(2) . . . . ? C68 C69 C72 C73 0(2) . . . . ? C68 C69 C72 C77 -136(2) . . . . ? C69 C70 C71 C66 -3(2) . . . . ? C69 C72 C73 C74 -178.3(13) . . . . ? C69 C72 C77 C76 176.2(11) . . . . ? C70 C69 C72 C73 -165.6(18) . . . . ? C70 C69 C72 C77 58(2) . . . . ? C71 C66 C67 C68 -9(2) . . . . ? C72 C69 C70 C71 169.2(14) . . . . ? C72 C73 C74 C75 -2(2) . . . . ? C73 C72 C77 C76 37(2) . . . . ? C73 C74 C75 C78 -179.1(13) . . . . ? C73 C74 C75 C76 40(2) . . . . ? C74 C75 C76 C77 -40(2) . . . . ? C75 C76 C77 C72 2(2) . . . . ? C77 C72 C73 C74 -37(2) . . . . ? C23 O2 C9 C8 30.0(13) . . . . ? C23 O2 C9 C10 -150.9(13) . . . . ? C24 O3 C13 C12 -172.1(5) . . . . ? C24 O3 C13 C14 7.8(6) . . . . ? C23A O2 C9 C8 -5.4(9) . . . . ? C23A O2 C9 C10 173.7(8) . . . . ? C24A O3 C13 C12 143(2) . . . . ? C24A O3 C13 C14 -38(2) . . . . ? C79A C80A C81A C82A -0.1(4) . . . . ? C80A C79A C84A C83A -0.2(3) . . . . ? C80A C79A C85A C86A 0.1(3) . . . . ? C80A C79A C85A C87A -179.92(19) . . . . ? C80A C81A C82A C83A 0.2(3) . . . . ? C80A C81A C82A C88A -179.9(2) . . . . ? C81A C82A C83A C84A -0.2(3) . . . . ? C81A C82A C88A C89A 0.0(3) . . . . ? C81A C82A C88A C90A 180.00(19) . . . . ? C82A C83A C84A C79A 0.3(4) . . . . ? C82A C88A C89A N3A 0.0(10) . . . . ? C83A C82A C88A C89A 180.00(19) . . . . ? C83A C82A C88A C90A 0.0(3) . . . . ? C84A C79A C80A C81A 0.2(3) . . . . ? C84A C79A C85A C86A 179.94(15) . . . . ? C84A C79A C85A C87A 0.0(3) . . . . ? C85A C79A C80A C81A -179.9(2) . . . . ? C85A C79A C84A C83A 179.9(2) . . . . ? C88A C82A C83A C84A 179.8(2) . . . . ? C90A C88A C89A N3A -180.0(9) . . . . ? C79 C80 C81 C82 -0.01(5) . . . . ? C80 C79 C84 C83 -0.01(4) . . . . ? C80 C79 C85 C86 0.00(5) . . . . ? C80 C79 C85 C87 180.00(3) . . . . ? C80 C81 C82 C83 0.01(4) . . . . ? C80 C81 C82 C88 180.00(3) . . . . ? C81 C82 C83 C84 -0.01(4) . . . . ? C81 C82 C88 C89 0.00(5) . . . . ? C81 C82 C88 C90 180.00(3) . . . . ? C82 C83 C84 C79 0.01(5) . . . . ? C83 C82 C88 C89 180.00(3) . . . . ? C83 C82 C88 C90 -0.01(5) . . . . ? C84 C79 C80 C81 0.01(4) . . . . ? C84 C79 C85 C86 180.00(3) . . . . ? C84 C79 C85 C87 -0.01(5) . . . . ? C85 C79 C80 C81 -179.99(3) . . . . ? C85 C79 C84 C83 179.99(3) . . . . ? C88 C82 C83 C84 180.00(3) . . . . ? O5A C41A C42A C43A -179.4(10) . . . . ? O6A C48A C49A C44A -178.2(6) . . . . ? O6A C48A C49A C50A 0.1(9) . . . . ? O7A C52A C53A C54A 178.4(5) . . . . ? O8A C59A C60A C55A -177.1(5) . . . . ? O8A C59A C60A C65A 2.5(8) . . . . ? C40A C41A C42A C43A 4.4(15) . . . . ? C40A C45A C46A C47A -179.7(14) . . . . ? C41A C40A C45A C44A -1(2) . . . . ? C41A C40A C45A C46A 179.7(15) . . . . ? C41A C42A C43A C44A -0.8(11) . . . . ? C42A C43A C44A C45A -3.7(11) . . . . ? C42A C43A C44A C49A 179.1(7) . . . . ? C43A C44A C45A C40A 4.8(15) . . . . ? C43A C44A C45A C46A -176.3(11) . . . . ? C43A C44A C49A C48A 173.7(7) . . . . ? C43A C44A C49A C50A -4.7(9) . . . . ? C44A C45A C46A C47A 1.4(19) . . . . ? C44A C49A C50A C51A -58.3(7) . . . . ? C45A C40A C41A O5A -179.6(13) . . . . ? C45A C40A C41A C42A -3(2) . . . . ? C45A C44A C49A C48A -3.5(10) . . . . ? C45A C44A C49A C50A 178.2(8) . . . . ? C45A C46A C47A C48A -1.3(18) . . . . ? C46A C47A C48A O6A -179.4(10) . . . . ? C46A C47A C48A C49A -1.4(14) . . . . ? C47A C48A C49A C44A 3.7(10) . . . . ? C47A C48A C49A C50A -178.0(7) . . . . ? C48A C49A C50A C51A 123.4(6) . . . . ? C49A C44A C45A C40A -177.9(11) . . . . ? C49A C44A C45A C46A 1.0(14) . . . . ? C49A C50A C51A C52A 120.1(5) . . . . ? C49A C50A C51A C56A -60.0(6) . . . . ? C50A C51A C52A O7A 4.1(7) . . . . ? C50A C51A C52A C53A -180.0(5) . . . . ? C50A C51A C56A C55A 177.9(4) . . . . ? C50A C51A C56A C57A -3.6(7) . . . . ? C51A C52A C53A C54A 2.7(8) . . . . ? C51A C56A C57A C58A -179.5(5) . . . . ? C52A C51A C56A C55A -2.1(7) . . . . ? C52A C51A C56A C57A 176.4(5) . . . . ? C52A C53A C54A C55A -3.4(8) . . . . ? C53A C54A C55A C56A 1.3(8) . . . . ? C53A C54A C55A C60A -178.9(6) . . . . ? C54A C55A C56A C51A 1.5(7) . . . . ? C54A C55A C56A C57A -177.1(5) . . . . ? C54A C55A C60A C59A 175.4(5) . . . . ? C54A C55A C60A C65A -4.3(8) . . . . ? C55A C56A C57A C58A -1.0(8) . . . . ? C55A C60A C65A C66A -80.9(7) . . . . ? C56A C51A C52A O7A -175.8(5) . . . . ? C56A C51A C52A C53A 0.0(8) . . . . ? C56A C55A C60A C59A -4.9(8) . . . . ? C56A C55A C60A C65A 175.4(5) . . . . ? C56A C57A C58A C59A 0.5(9) . . . . ? C57A C58A C59A O8A 179.4(6) . . . . ? C57A C58A C59A C60A -2.2(9) . . . . ? C58A C59A C60A C55A 4.4(9) . . . . ? C58A C59A C60A C65A -175.9(5) . . . . ? C59A C60A C65A C66A 99.5(7) . . . . ? C60A C55A C56A C51A -178.3(5) . . . . ? C60A C55A C56A C57A 3.2(8) . . . . ? C60A C65A C66A C67A 120.1(8) . . . . ? C60A C65A C66A C71A -63.7(9) . . . . ? C61A O5A C41A C40A -177.3(14) . . . . ? C61A O5A C41A C42A 6.3(17) . . . . ? C62A O6A C48A C47A 2.1(11) . . . . ? C62A O6A C48A C49A -176.0(7) . . . . ? C63A O7A C52A C51A -171.6(6) . . . . ? C63A O7A C52A C53A 12.6(9) . . . . ? C64A O8A C59A C58A 2.8(9) . . . . ? C64A O8A C59A C60A -175.6(6) . . . . ? C65A C66A C67A C68A 175.1(8) . . . . ? C65A C66A C71A C70A -173.1(7) . . . . ? C66A C67A C68A C69A -2.0(15) . . . . ? C67A C66A C71A C70A 3.3(11) . . . . ? C67A C68A C69A C70A 3.2(13) . . . . ? C67A C68A C69A C72A 178.9(8) . . . . ? C68A C69A C70A C71A -1.3(12) . . . . ? C68A C69A C72A C73A 62.2(14) . . . . ? C68A C69A C72A C77A -144.9(12) . . . . ? C69A C70A C71A C66A -2.0(12) . . . . ? C69A C72A C73A C74A 171.0(7) . . . . ? C69A C72A C77A C76A -172.1(8) . . . . ? C70A C69A C72A C73A -122.4(11) . . . . ? C70A C69A C72A C77A 30.5(14) . . . . ? C71A C66A C67A C68A -1.3(12) . . . . ? C72A C69A C70A C71A -177.1(8) . . . . ? C72A C73A C74A C75A 3.4(14) . . . . ? C73A C72A C77A C76A -16.6(15) . . . . ? C73A C74A C75A C78 -175.4(9) . . . . ? C73A C74A C75A C76A -21.0(17) . . . . ? C74A C75A C76A C77A 20.4(19) . . . . ? C75A C76A C77A C72A -1.3(17) . . . . ? C77A C72A C73A C74A 15.6(15) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 -0.969 -0.632 1125.0 293.2 '13 CH3CN'