#------------------------------------------------------------------------------ #$Date: 2021-07-05 21:12:40 +0300 (Mon, 05 Jul 2021) $ #$Revision: 267237 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/80/7158092.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_7158092 loop_ _publ_author_name 'Pang, Zhi' 'Qi, Ting' 'Li, Baolin' _publ_section_title ; Assembly and optical properties of 1D helical bundles induced by triphenylamine, side chains and solvents in crystals. ; _journal_issue 25 _journal_name_full 'Organic & biomolecular chemistry' _journal_page_first 5555 _journal_page_last 5562 _journal_paper_doi 10.1039/d1ob00389e _journal_volume 19 _journal_year 2021 _chemical_formula_moiety '2(C85 H86 N12 O15), 1.26(C H4 O)' _chemical_formula_sum 'C171.26 H177.04 N24 O31.26' _chemical_formula_weight 3071.67 _chemical_name_systematic P6(i-Bu) _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 mixed _atom_sites_solution_primary dual _audit_creation_date 2020-07-06 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-12-04 deposited with the CCDC. 2021-05-24 downloaded from the CCDC. ; _cell_angle_alpha 89.1260(10) _cell_angle_beta 76.3960(10) _cell_angle_gamma 87.1740(10) _cell_formula_units_Z 2 _cell_length_a 16.7010(2) _cell_length_b 20.4228(2) _cell_length_c 24.0650(2) _cell_measurement_reflns_used 139136 _cell_measurement_temperature 170.00(15) _cell_measurement_theta_max 74.7300 _cell_measurement_theta_min 2.8480 _cell_volume 7968.08(14) _computing_cell_refinement 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 170.00(15) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.959 _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 24.00 55.00 0.50 0.25 -- 46.70 -79.00 -45.00 62 2 \w 32.00 106.00 0.50 1.00 -- 103.25 -94.00-150.00 148 3 \w 61.00 95.00 0.50 1.00 -- 103.25 -94.00-180.00 68 4 \w 43.00 75.00 0.50 1.00 -- 103.25 -61.00-180.00 64 5 \w 33.00 59.00 0.50 1.00 -- 103.25 -94.00-180.00 52 6 \w 32.00 101.00 0.50 1.00 -- 103.25 -94.00 -90.00 138 7 \w 32.00 97.00 0.50 1.00 -- 103.25 -94.00 -60.00 130 8 \w 32.00 85.00 0.50 1.00 -- 103.25 -94.00 30.00 106 9 \w 32.00 81.00 0.50 1.00 -- 103.25 -94.00 120.00 98 10 \w 32.00 106.00 0.50 1.00 -- 103.25 -94.00 150.00 148 11 \w 33.00 106.00 0.50 1.00 -- 103.25 -94.00 90.00 146 12 \w 31.00 101.00 0.50 1.00 -- 103.25 -79.00 -45.00 140 13 \w 34.00 69.00 0.50 0.25 -- 46.70 19.00-150.00 70 14 \w 26.00 54.00 0.50 0.25 -- 50.00 79.00-134.14 56 15 \w 38.00 101.00 0.50 0.25 -- 62.00 79.00-113.88 126 16 \w 102.00 131.00 0.50 0.25 -- 62.00 79.00-113.88 58 17 \w 62.00 88.00 0.50 0.25 -- 54.00 80.00 21.29 52 18 \w 69.00 95.00 0.50 0.25 -- 46.70 79.00 79.00 52 19 \w 59.00 86.00 0.50 0.25 -- 54.00 80.00 112.95 54 20 \w 43.00 73.00 0.50 0.25 -- 66.00 78.00 136.69 60 21 \w 47.00 74.00 0.50 0.25 -- 70.00 77.00 142.68 54 22 \w 30.00 57.00 0.50 0.25 -- 54.00 79.00 57.88 54 23 \w 39.00 66.00 0.50 0.25 -- 62.00 78.00 72.90 54 24 \w 47.00 74.00 0.50 0.25 -- 70.00 77.00 76.35 54 25 \w 43.00 72.00 0.50 0.25 -- 66.00 78.00 46.63 58 26 \w 41.00 79.00 0.50 0.25 -- 62.00 73.00 30.73 76 27 \w 123.00 158.00 0.50 1.00 -- 103.25 79.00 79.00 70 28 \w 82.00 168.00 0.50 1.00 -- 103.25 77.00 120.00 172 29 \w 48.00 75.00 0.50 0.25 -- 70.00 76.00 -77.56 54 30 \w 44.00 70.00 0.50 0.25 -- 66.00 76.00 -52.20 52 31 \w 39.00 66.00 0.50 0.25 -- 62.00 78.00 -29.39 54 32 \w 43.00 69.00 0.50 0.25 -- 66.00 78.00 -9.05 52 33 \w 47.00 106.00 0.50 0.25 -- 70.00 77.00 26.14 118 34 \w 39.00 64.00 0.50 0.25 -- 62.00 79.00 162.11 50 35 \w 38.00 97.00 0.50 0.25 -- 62.00 79.00 126.75 118 36 \w 30.00 59.00 0.50 0.25 -- 54.00 80.00 21.29 58 37 \w 24.00 61.00 0.50 0.25 -- 46.70 79.00 79.00 74 38 \w 30.00 56.00 0.50 0.25 -- 54.00 80.00 112.95 52 39 \w 13.00 38.00 0.50 0.25 -- 42.00 92.00 153.88 50 40 \w 14.00 39.00 0.50 0.25 -- 42.00 89.00 88.12 50 41 \w 14.00 39.00 0.50 0.25 -- 42.00 89.00 27.06 50 42 \w 4.00 38.00 0.50 0.25 -- 34.00 92.00 -0.89 68 43 \w 31.00 62.00 0.50 0.25 -- 54.00 78.00 -52.43 62 44 \w 43.00 76.00 0.50 0.25 -- 66.00 77.00 -95.64 66 45 \w 38.00 65.00 0.50 0.25 -- 62.00 79.00-143.68 54 46 \w 42.00 74.00 0.50 0.25 -- 66.00 80.00-144.96 64 47 \w 42.00 68.00 0.50 0.25 -- 66.00 79.00-173.49 52 48 \w 13.00 41.00 0.50 0.25 -- 42.00 92.00 -84.69 56 49 \w 2.00 27.00 0.50 0.25 -- 34.00 96.00-140.46 50 50 \w -15.00 23.00 0.50 0.25 -- 14.00 91.00-107.57 76 51 \w -43.00 -17.00 0.50 0.25 -- 6.00 130.00 -76.33 52 52 \w -60.00 -35.00 0.50 0.25 -- 14.00 166.00 -27.74 50 53 \w -65.00 -21.00 0.50 0.25 -- -46.70 79.00 79.00 88 54 \w -60.00 -27.00 0.50 1.00 -- -99.00 143.00 22.97 66 55 \w -82.00 -55.00 0.50 1.00 -- -99.00 79.00 79.00 54 56 \w -110.00 -62.00 0.50 1.00 -- -99.00 125.00 0.00 96 57 \w -79.00 -52.00 0.50 1.00 -- -99.00 141.00 -64.80 54 58 \w -94.00 -16.00 0.50 0.25 -- -46.70 125.00 -90.00 156 59 \w -67.00 -26.00 0.50 1.00 -- -99.00 61.00 -90.00 82 60 \w -96.00 -61.00 0.50 1.00 -- -82.00 -72.00 61.92 70 61 \w -78.00 -52.00 0.50 1.00 -- -74.00 -74.00 91.14 52 62 \w -79.00 -52.00 0.50 1.00 -- -74.00 -74.00 145.98 54 63 \w -82.00 -56.00 0.50 1.00 -- -78.00 -74.00 163.14 52 64 \w -90.00 -61.00 0.50 1.00 -- -82.00 -73.00 87.80 58 65 \w -89.00 -60.00 0.50 1.00 -- -82.00 -74.00 137.76 58 66 \w -94.00 -67.00 0.50 1.00 -- -86.00 -68.00 104.48 54 67 \w -93.00 -67.00 0.50 1.00 -- -90.00 -76.00 85.43 52 68 \w -98.00 -71.00 0.50 1.00 -- -94.00 -76.00 147.01 54 69 \w -101.00 -71.00 0.50 1.00 -- -90.00 -67.00 153.44 60 70 \w -100.00 -71.00 0.50 1.00 -- -94.00 -76.00 177.28 58 71 \w -101.00 -76.00 0.50 1.00 -- -99.00 -77.00 126.95 50 72 \w -103.00 -76.00 0.50 1.00 -- -99.00 -78.00 82.36 54 73 \w -102.00 -61.00 0.50 1.00 -- -82.00 -73.00 -6.35 82 74 \w -89.00 -61.00 0.50 1.00 -- -82.00 -73.00 -27.36 56 75 \w -86.00 -60.00 0.50 1.00 -- -82.00 -74.00 -41.57 52 76 \w -88.00 -61.00 0.50 1.00 -- -82.00 -72.00 -74.30 54 77 \w -87.00 -61.00 0.50 1.00 -- -82.00 -73.00 -61.69 52 78 \w -91.00 -64.00 0.50 1.00 -- -86.00 -74.00 -78.66 54 79 \w -87.00 -58.00 0.50 1.00 -- -82.00 -80.00-139.95 58 80 \w -81.00 -54.00 0.50 1.00 -- -74.00 -73.00-146.41 54 81 \w -93.00 -61.00 0.50 1.00 -- -82.00 -73.00-162.18 64 82 \w -103.00 -65.00 0.50 1.00 -- -86.00 -73.00-172.78 76 83 \w -106.00 -64.00 0.50 1.00 -- -86.00 -74.00 -97.64 84 84 \w -95.00 -68.00 0.50 1.00 -- -90.00 -75.00 -81.64 54 85 \w -111.00 -64.00 0.50 1.00 -- -86.00 -75.00-111.92 94 86 \w -101.00 -76.00 0.50 1.00 -- -99.00 -77.00 -30.00 50 87 \w -103.00 -75.00 0.50 1.00 -- -99.00 -80.00 -51.75 56 88 \w -109.00 -74.00 0.50 1.00 -- -94.00 -71.00 19.19 70 89 \w -118.00 -49.00 0.50 0.25 -- -46.70 -79.00 -45.00 138 90 \w -25.00 45.00 0.50 0.25 -- 46.70 -38.00 60.00 140 91 \w -17.00 14.00 0.50 0.25 -- 18.00 102.00 108.66 62 92 \w -120.00 -63.00 0.50 1.00 -- -82.00 -67.00 21.95 114 93 \w -108.00 -68.00 0.50 1.00 -- -90.00 -75.00 129.42 80 94 \w -136.00 -54.00 0.50 1.00 -- -78.00 -80.00 50.93 164 95 \w -136.00 -66.00 0.50 1.00 -- -90.00 -80.00 63.69 140 96 \w -129.00 -79.00 0.50 1.00 -- -99.00 -69.00 65.33 100 97 \w -140.00-113.00 0.50 1.00 -- -74.00 -74.00 145.98 54 98 \w -141.00-114.00 0.50 1.00 -- -94.00 -76.00 177.28 54 99 \w -155.00 -74.00 0.50 1.00 -- -98.00 -79.00 171.52 162 100 \w -157.00 -75.00 0.50 1.00 -- -98.00 -78.00 45.27 164 101 \w -155.00 -75.00 0.50 1.00 -- -99.00 -79.00 -45.00 160 102 \w -110.00 -76.00 0.50 1.00 -- -99.00 -78.00 -96.33 68 103 \w -102.00 -76.00 0.50 1.00 -- -99.00 -78.00-126.52 52 104 \w -133.00 -75.00 0.50 1.00 -- -99.00 -79.00-154.65 116 105 \w -138.00-111.00 0.50 1.00 -- -99.00 -78.00-126.52 54 106 \w -153.00-118.00 0.50 1.00 -- -82.00 -80.00-139.95 70 107 \w -160.00-116.00 0.50 1.00 -- -90.00 -75.00 -81.64 88 108 \w -153.00-108.00 0.50 1.00 -- -82.00 -73.00 -6.35 90 109 \w -151.00-106.00 0.50 1.00 -- -99.00 -80.00 -51.75 90 110 \w -162.00 -66.00 0.50 1.00 -- -90.00 -80.00 40.87 192 111 \w -160.00-107.00 0.50 1.00 -- -90.00 -67.00 153.44 106 112 \w -150.00-108.00 0.50 1.00 -- -99.00 -77.00 126.95 84 113 \w -159.00 -77.00 0.50 1.00 -- -99.00 -74.00 109.08 164 114 \w -157.00 -72.00 0.50 1.00 -- -94.00 -75.00 -25.59 170 115 \w -155.00-130.00 0.50 1.00 -- -99.00 -69.00 65.33 50 116 \w -160.00 -77.00 0.50 1.00 -- -99.00 -77.00 23.41 166 117 \w -157.00-115.00 0.50 1.00 -- -99.00 -77.00 -30.00 84 118 \w -164.00 -72.00 0.50 1.00 -- -94.00 -75.00 -90.52 184 119 \w -166.00 -72.00 0.50 1.00 -- -94.00 -74.00-150.81 188 120 \w -167.00-119.00 0.50 1.00 -- -99.00 -78.00 -96.33 96 121 \w -168.00 -74.00 0.50 1.00 -- -98.00 -80.00 2.17 188 122 \w -167.00-113.00 0.50 1.00 -- -94.00 -76.00 147.01 108 123 \w -163.00 -80.00 0.50 1.00 -- -99.00 -68.00 88.67 166 124 \w -162.00-135.00 0.50 1.00 -- -99.00 -78.00 82.36 54 125 \w -166.00 -76.00 0.50 1.00 -- -99.00 -79.00 17.11 180 126 \w -166.00 -77.00 0.50 1.00 -- -99.00 -74.00-113.95 178 127 \w -112.00 -85.00 0.50 1.00 -- -99.00 125.00 90.00 54 128 \w -125.00 -64.00 0.50 1.00 -- -99.00 143.00 22.97 122 129 \w -123.00 -94.00 0.50 1.00 -- -99.00 141.00 -64.80 58 130 \w -129.00 -66.00 0.50 1.00 -- -99.00 150.00-170.74 126 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0164682000 _diffrn_orient_matrix_UB_12 0.0350391000 _diffrn_orient_matrix_UB_13 -0.0536388000 _diffrn_orient_matrix_UB_21 -0.0383563000 _diffrn_orient_matrix_UB_22 -0.0620310000 _diffrn_orient_matrix_UB_23 -0.0159576000 _diffrn_orient_matrix_UB_31 -0.0853509000 _diffrn_orient_matrix_UB_32 0.0250713000 _diffrn_orient_matrix_UB_33 0.0347340000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_unetI/netI 0.0186 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.959 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 31781 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.959 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.741 _diffrn_reflns_theta_min 2.725 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'PhotonJet R (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.732 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.74204 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.280 _exptl_crystal_description block _exptl_crystal_F_000 3245 _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.21 _refine_diff_density_max 0.807 _refine_diff_density_min -0.516 _refine_diff_density_rms 0.109 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2208 _refine_ls_number_reflns 31781 _refine_ls_number_restraints 76 _refine_ls_restrained_S_all 1.057 _refine_ls_R_factor_all 0.1276 _refine_ls_R_factor_gt 0.1204 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+37.4855P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3199 _refine_ls_wR_factor_ref 0.3236 _reflns_Friedel_coverage 0.000 _reflns_number_gt 28329 _reflns_number_total 31781 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ob00389e2.cif _cod_data_source_block tx2460_tw _cod_depositor_comments 'Adding full bibliography for 7158091--7158093.cif.' _cod_database_code 7158092 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula CHNO _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 99.85 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 68.13 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.619(2) 0.381(2) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 3. Restrained distances O1B-N2B = O2B-N2B 1.2 with sigma of 0.01 C8AA-C0BA 1.54 with sigma of 0.01 C9AA-C0BA 2.5 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints C10 \\sim C11 \\sim C12 \\sim C13 \\sim C8AA \\sim C9AA \\sim C0BA: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 5. Others Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C1AA)=Sof(H1AA)=Sof(C2AA)=Sof(H2AA)= Sof(H2AB)=Sof(H2AC)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1) Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54A)=Sof(H54B)= Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1) Sof(O1B)=Sof(O2B)=Sof(N2B)=1-FVAR(2) Sof(O1A)=Sof(O2A)=Sof(N2A)=FVAR(2) Sof(H66C)=Sof(H66D)=Sof(O17)=Sof(H17B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)= Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)= Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(3) Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)= Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(3) Sof(H10C)=Sof(H10D)=Sof(C8AA)=Sof(H8AA)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)= Sof(H9AC)=Sof(C0BA)=Sof(H0BA)=Sof(H0BB)=Sof(H0BC)=1-FVAR(4) Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)= Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(4) Fixed X: C0BA(0.39585) 6.a Riding coordinates: C86(H86A,H86B,H86C), O17(H17B) 6.b Ternary CH refined with riding coordinates: C11(H11A), C25(H25), C39(H39), C53(H53), C67(H67), C83(H83), C11A(H11C), C25A(H25A), C39A(H39A), C53A(H53A), C67A(H67A), C83A(H83A), C1AA(H1AA), C5AA(H5AA), C8AA(H8AA) 6.c Secondary CH2 refined with riding coordinates: C10(H10A,H10B), C10(H10C,H10D), C24(H24A,H24B), C38(H38A,H38B), C52(H52A, H52B), C66(H66A,H66B), C66(H66C,H66D), C82(H82A,H82B), C10A(H10E,H10F), C24A(H24C,H24D), C38A(H38C,H38D), C52A(H52C,H52D), C66A(H66E,H66F), C82A(H82C, H82D), C0AA(H0AA,H0AB) 6.d Aromatic/amide H refined with riding coordinates: N3(H3), N5(H5), N7(H7), N9(H9), N11(H11), C2(H2), C3(H3A), C4(H4), C7(H7A), C16(H16), C17(H17), C18(H18), C21(H21), C30(H30), C31(H31), C32(H32), C35(H35), C44(H44), C45(H45), C46(H46), C50(H50), C58(H58), C59(H59), C60(H60), C63(H63), C72(H72), C73(H73), C74(H74), C77(H77), N3A(H3AD), N5A(H5A), N7A(H7AA), N9A(H9A), N11A(H11B), C2A(H2A), C3A(H3AE), C4A(H4A), C7A(H7AB), C16A(H16A), C17A(H17A), C18A(H18A), C21A(H21A), C30A(H30A), C31A(H31A), C32A(H32A), C35A(H35A), C44A(H44A), C45A(H45A), C46A(H46A), C50A(H50A), C58A(H58A), C59A(H59A), C60A(H60A), C63A(H63A), C72A(H72A), C73A(H73A), C74A(H74A), C77A(H77A) 6.e Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C27(H27A,H27B, H27C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C54(H54A,H54B,H54C), C55(H55A, H55B,H55C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C81(H81A,H81B,H81C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C12A(H12D,H12E,H12F), C13A(H13D,H13E, H13F), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F), C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C68A(H68D, H68E,H68F), C69A(H69D,H69E,H69F), C81A(H81D,H81E,H81F), C84A(H84D,H84E,H84F), C85A(H85D,H85E,H85F), C2AA(H2AA,H2AB,H2AC), C3AA(H3AA,H3AB,H3AC), C87(H87A, H87B,H87C), C4AA(H4AA,H4AB,H4AC), C6AA(H6AA,H6AB,H6AC), C9AA(H9AA,H9AB,H9AC), C0BA(H0BA,H0BB,H0BC) 6.f Idealised tetrahedral OH refined as rotating group: O16(H16B) ; _shelx_res_file ; TITL tx2460_a.res in P-1 tx2460_tw.res created by SHELXL-2018/3 at 10:43:30 on 06-Jul-2020 REM Old TITL REM SHELXT solution in P-1: R1 0.240, Rweak 0.081, Alpha 0.133 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C176 N28 O22 CELL 1.54184 16.701 20.4228 24.065 89.126 76.396 87.174 ZERR 2 0.0002 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H N O UNIT 342.52 354.07 48 62.52 EQIV $1 1-X,2-Y,1-Z EQIV $2 -X,1-Y,1-Z DFIX 1.2 0.01 O1B N2B O2B N2B DFIX 1.54 0.01 C8AA C0BA DANG 2.5 0.02 C9AA C0BA SIMU 0.02 0.04 1.7 C10 C11 C12 C13 C8AA C9AA C0BA L.S. 4 0 62 PLAN 75 HTAB O16 O6_$2 HTAB O17 O10A_$1 BOND LIST 4 fmap 2 acta MERG 0 OMIT -1 -8 7 OMIT -1 -7 6 OMIT 7 -4 9 OMIT -1 4 3 OMIT 7 -6 9 OMIT 1 4 5 OMIT 7 -4 10 OMIT 7 -7 3 OMIT -1 -4 2 OMIT 9 1 12 OMIT 9 -4 7 OMIT 9 -1 10 OMIT 7 -5 8 OMIT -1 -5 1 OMIT -10 -11 3 OMIT -1 9 2 OMIT 7 -5 9 OMIT -7 -2 4 OMIT 7 -5 2 OMIT -10 0 9 OMIT -1 -5 2 OMIT 0 10 16 OMIT -8 16 2 OMIT 1 -4 8 OMIT 9 8 6 OMIT 1 2 7 OMIT 7 7 10 OMIT 7 -7 9 OMIT 9 -13 1 OMIT 9 -1 13 OMIT -2 1 13 OMIT -10 2 1 OMIT 1 -1 13 OMIT 9 -6 3 OMIT 10 -4 7 OMIT 1 4 7 OMIT -8 15 2 OMIT -10 -1 8 OMIT 9 6 7 OMIT -10 1 11 OMIT 1 9 0 OMIT -8 -18 1 OMIT -2 -1 14 OMIT -1 -10 9 OMIT -10 -4 5 OMIT 9 -6 7 OMIT -1 -5 4 OMIT 9 -6 5 OMIT 0 9 10 OMIT 9 6 10 OMIT 9 -3 10 OMIT 9 8 4 OMIT 7 -6 13 OMIT 7 -3 7 OMIT -8 5 12 OMIT 7 -4 7 OMIT -8 -5 13 OMIT 9 7 6 OMIT -8 -8 11 REM REM REM WGHT 0.067900 37.485504 BASF 0.38099 FVAR 3.80120 0.61840 0.74145 0.74092 0.75800 O1 4 -0.154885 0.699058 0.156047 11.00000 0.11389 0.12178 = 0.12737 0.05361 -0.06312 -0.06324 O2 4 -0.132385 0.753863 0.079430 11.00000 0.08813 0.07884 = 0.06942 -0.01280 -0.03300 0.00309 O3 4 0.223582 0.824432 0.119982 11.00000 0.06063 0.07051 = 0.09053 -0.00276 -0.02265 -0.02530 O4 4 0.216227 0.614684 0.004587 11.00000 0.03869 0.08139 = 0.05298 -0.00086 0.00020 -0.00635 O5 4 -0.055702 0.314230 0.053678 11.00000 0.05337 0.04334 = 0.05043 -0.01251 -0.01314 -0.00096 O6 4 -0.218630 0.480700 0.202908 11.00000 0.03843 0.05108 = 0.06486 -0.01619 -0.00404 -0.01101 O7 4 -0.097811 0.783732 0.345655 11.00000 0.04775 0.05349 = 0.06490 -0.02892 0.00258 -0.00571 O8 4 0.181559 0.697097 0.216997 11.00000 0.03771 0.04125 = 0.05009 -0.01127 -0.00554 -0.00796 O9 4 0.326595 0.391278 0.032032 11.00000 0.05582 0.06773 = 0.07635 -0.03758 0.00266 0.00904 O10 4 0.054213 0.318838 0.159571 11.00000 0.05899 0.03691 = 0.06649 -0.00827 -0.02273 -0.00326 O11 4 -0.264485 0.433369 0.428324 11.00000 0.04984 0.07183 = 0.06874 0.00609 0.00481 -0.00832 O12 4 -0.043561 0.608337 0.407388 11.00000 0.06984 0.05157 = 0.05528 -0.01548 -0.00185 -0.00415 O13 4 0.420948 0.598248 0.259823 11.00000 0.05436 0.06003 = 0.06888 0.00182 -0.01528 -0.01458 O14 4 0.331943 0.374498 0.209294 11.00000 0.05709 0.05954 = 0.07753 -0.01294 -0.01006 0.00788 O15 4 0.200398 0.375529 0.260092 11.00000 0.05752 0.03501 = 0.05999 0.00308 -0.01887 -0.00139 N1 3 0.046586 0.699071 0.094347 11.00000 0.04822 0.04919 = 0.03974 -0.00181 -0.00982 -0.00906 N2 3 -0.119177 0.739491 0.125522 11.00000 0.05061 0.05380 = 0.05656 -0.00488 -0.00638 0.00540 N3 3 0.093677 0.576127 0.055142 11.00000 0.03765 0.05164 = 0.03908 -0.00248 -0.00868 -0.00359 AFIX 43 H3 2 0.050890 0.587744 0.081308 11.00000 -1.20000 AFIX 0 N4 3 -0.026856 0.502432 0.108469 11.00000 0.03425 0.03956 = 0.03483 -0.00692 -0.00905 0.00053 N5 3 -0.115557 0.550028 0.204489 11.00000 0.03485 0.04172 = 0.04262 -0.01109 -0.00376 -0.00356 AFIX 43 H5 2 -0.063626 0.553179 0.190129 11.00000 -1.20000 AFIX 0 N6 3 -0.011948 0.627709 0.236086 11.00000 0.03522 0.03604 = 0.03988 -0.00669 -0.00432 0.00029 N7 3 0.145383 0.595737 0.195017 11.00000 0.03452 0.03399 = 0.03948 -0.00424 -0.00165 -0.00362 AFIX 43 H7 2 0.105563 0.569511 0.203910 11.00000 -1.20000 AFIX 0 N8 3 0.142748 0.471604 0.164381 11.00000 0.04230 0.03448 = 0.03312 -0.00118 -0.01300 -0.00072 N9 3 0.018276 0.403602 0.222817 11.00000 0.04753 0.03486 = 0.04944 -0.00494 -0.01106 -0.00729 AFIX 43 H9 2 0.036032 0.439827 0.231865 11.00000 -1.20000 AFIX 0 N10 3 -0.041924 0.473812 0.316848 11.00000 0.04647 0.03890 = 0.04397 0.00499 -0.01070 -0.00409 N11 3 0.062054 0.552004 0.346601 11.00000 0.05107 0.04168 = 0.04820 -0.00753 -0.00650 -0.00274 AFIX 43 H11 2 0.071485 0.517158 0.326018 11.00000 -1.20000 AFIX 0 N12 3 0.204673 0.497447 0.291852 11.00000 0.04720 0.03957 = 0.03742 0.00280 -0.01208 -0.00304 C1 1 -0.057849 0.777147 0.143960 11.00000 0.05796 0.05276 = 0.04583 -0.00539 -0.01080 -0.00383 C2 1 -0.083292 0.830513 0.177591 11.00000 0.07249 0.05109 = 0.06562 -0.01234 -0.00969 -0.00007 AFIX 43 H2 2 -0.139221 0.840245 0.192194 11.00000 -1.20000 AFIX 0 C3 1 -0.024892 0.870324 0.189902 11.00000 0.08903 0.05244 = 0.06185 -0.00909 -0.01534 -0.00117 AFIX 43 H3A 2 -0.041762 0.907182 0.212656 11.00000 -1.20000 AFIX 0 C4 1 0.057711 0.855682 0.168712 11.00000 0.08422 0.05197 = 0.06036 -0.00313 -0.02560 -0.01888 AFIX 43 H4 2 0.096306 0.882921 0.177056 11.00000 -1.20000 AFIX 0 C5 1 0.084742 0.799654 0.134348 11.00000 0.06870 0.04777 = 0.04481 0.00514 -0.02124 -0.00876 C6 1 0.168812 0.781966 0.109691 11.00000 0.06164 0.05151 = 0.05444 0.00798 -0.02378 -0.01470 C7 1 0.190052 0.726011 0.077804 11.00000 0.04437 0.05722 = 0.04986 0.00970 -0.01612 -0.01135 AFIX 43 H7A 2 0.244699 0.715004 0.060089 11.00000 -1.20000 AFIX 0 C8 1 0.125527 0.685602 0.072884 11.00000 0.05302 0.05519 = 0.04242 0.00766 -0.02039 -0.01399 C9 1 0.025870 0.756822 0.123332 11.00000 0.05270 0.04680 = 0.04037 -0.00030 -0.01446 -0.00619 C10 1 0.310480 0.808474 0.099695 11.00000 0.06585 0.07646 = 0.11665 -0.00937 -0.02279 -0.01142 PART 1 AFIX 23 H10A 2 0.321198 0.789036 0.061981 51.00000 -1.20000 H10B 2 0.328804 0.777130 0.125314 51.00000 -1.20000 AFIX 23 PART 0 PART 2 H10C 2 0.333112 0.806783 0.133328 -51.00000 -1.20000 H10D 2 0.314794 0.763953 0.085446 -51.00000 -1.20000 AFIX 0 PART 0 PART 1 C11 1 0.356223 0.870499 0.097253 51.00000 0.06230 0.05996 = 0.08608 -0.01424 0.00533 -0.01428 AFIX 13 H11A 2 0.346505 0.887115 0.136377 51.00000 -1.20000 AFIX 0 C12 1 0.332359 0.921964 0.062814 51.00000 0.08934 0.08227 = 0.08713 0.01302 -0.00623 -0.03331 AFIX 137 H12A 2 0.274949 0.933932 0.077095 51.00000 -1.50000 H12B 2 0.341528 0.907245 0.024032 51.00000 -1.50000 H12C 2 0.364552 0.959322 0.064154 51.00000 -1.50000 AFIX 0 C13 1 0.444904 0.852838 0.078009 51.00000 0.07458 0.08530 = 0.12939 -0.04587 -0.00263 -0.02201 AFIX 137 H13A 2 0.458572 0.845396 0.037508 51.00000 -1.50000 H13B 2 0.457787 0.813673 0.097354 51.00000 -1.50000 H13C 2 0.476174 0.887930 0.086617 51.00000 -1.50000 AFIX 0 PART 0 C14 1 0.150565 0.622190 0.040057 11.00000 0.03799 0.06040 = 0.04213 0.00605 -0.01359 -0.00164 C15 1 0.094298 0.512287 0.034364 11.00000 0.03366 0.05070 = 0.03438 -0.00241 -0.01005 0.00425 C16 1 0.152669 0.485165 -0.010790 11.00000 0.04013 0.05853 = 0.03926 -0.00306 -0.00752 0.00389 AFIX 43 H16 2 0.197561 0.508897 -0.029085 11.00000 -1.20000 AFIX 0 C17 1 0.143730 0.421310 -0.028937 11.00000 0.05023 0.06562 = 0.03712 -0.01534 -0.01054 0.01826 AFIX 43 H17 2 0.183571 0.403654 -0.059392 11.00000 -1.20000 AFIX 0 C18 1 0.079110 0.384086 -0.003802 11.00000 0.05059 0.05127 = 0.03911 -0.00931 -0.01193 0.00433 AFIX 43 H18 2 0.074532 0.342264 -0.017150 11.00000 -1.20000 AFIX 0 C19 1 0.019530 0.410787 0.042932 11.00000 0.04139 0.04551 = 0.03580 -0.00983 -0.01797 0.00918 C20 1 -0.049999 0.375976 0.071914 11.00000 0.04897 0.03431 = 0.04978 -0.00789 -0.02174 0.00331 C21 1 -0.106581 0.405770 0.116236 11.00000 0.04142 0.03920 = 0.04625 -0.00694 -0.01600 0.00149 AFIX 43 H21 2 -0.154097 0.385131 0.134588 11.00000 -1.20000 AFIX 0 C22 1 -0.090280 0.468352 0.132875 11.00000 0.03292 0.03611 = 0.04038 -0.00828 -0.01309 0.00135 C23 1 0.026876 0.474463 0.062593 11.00000 0.03355 0.04241 = 0.03500 -0.00401 -0.01193 0.00617 C24 1 -0.115122 0.273306 0.089580 11.00000 0.05406 0.04604 = 0.06777 -0.00745 -0.00721 -0.00542 AFIX 23 H24A 2 -0.168583 0.280910 0.080757 11.00000 -1.20000 H24B 2 -0.120517 0.284125 0.129440 11.00000 -1.20000 AFIX 0 C25 1 -0.086466 0.201360 0.079302 11.00000 0.07060 0.04906 = 0.05470 0.00027 -0.01996 -0.00920 AFIX 13 H25 2 -0.122658 0.175598 0.108659 11.00000 -1.20000 AFIX 0 C26 1 0.001300 0.189386 0.087186 11.00000 0.07264 0.06046 = 0.08222 -0.00419 -0.02465 0.00797 AFIX 137 H26A 2 0.005376 0.208303 0.122635 11.00000 -1.50000 H26B 2 0.039455 0.209258 0.056127 11.00000 -1.50000 H26C 2 0.014169 0.143082 0.087745 11.00000 -1.50000 AFIX 0 C27 1 -0.095404 0.178028 0.022364 11.00000 0.12711 0.04913 = 0.06504 -0.01153 -0.03604 -0.00060 AFIX 137 H27A 2 -0.062219 0.203375 -0.007514 11.00000 -1.50000 H27B 2 -0.152160 0.183153 0.020494 11.00000 -1.50000 H27C 2 -0.077555 0.132623 0.017672 11.00000 -1.50000 AFIX 0 C28 1 -0.148768 0.500152 0.184217 11.00000 0.03428 0.03766 = 0.04957 -0.00596 -0.00865 -0.00226 C29 1 -0.150438 0.598205 0.245088 11.00000 0.03843 0.03999 = 0.04019 -0.01152 -0.00418 0.00117 C30 1 -0.234231 0.608219 0.267120 11.00000 0.03769 0.05036 = 0.05325 -0.01007 -0.00394 -0.00530 AFIX 43 H30 2 -0.271097 0.579820 0.258078 11.00000 -1.20000 AFIX 0 C31 1 -0.263074 0.661992 0.303447 11.00000 0.03923 0.05651 = 0.06566 -0.01887 0.00390 0.00096 AFIX 43 H31 2 -0.319418 0.668888 0.318534 11.00000 -1.20000 AFIX 0 C32 1 -0.209247 0.704477 0.316968 11.00000 0.04220 0.05494 = 0.06343 -0.02268 0.00128 0.00060 AFIX 43 H32 2 -0.229424 0.740574 0.340025 11.00000 -1.20000 AFIX 0 C33 1 -0.124399 0.693542 0.296167 11.00000 0.03992 0.04279 = 0.04755 -0.01176 -0.00296 -0.00122 C34 1 -0.064554 0.735025 0.308568 11.00000 0.04207 0.04252 = 0.04419 -0.01392 -0.00308 0.00000 C35 1 0.017895 0.724388 0.282948 11.00000 0.03993 0.03762 = 0.04196 -0.00413 -0.00369 -0.00695 AFIX 43 H35 2 0.057388 0.752205 0.289083 11.00000 -1.20000 AFIX 0 C36 1 0.039469 0.669376 0.247035 11.00000 0.04144 0.03407 = 0.03321 -0.00463 -0.00799 -0.00137 C37 1 -0.093847 0.640159 0.259653 11.00000 0.03970 0.03815 = 0.03341 -0.00627 -0.00336 -0.00178 C38 1 -0.043044 0.830094 0.359448 11.00000 0.05272 0.04350 = 0.05253 -0.01403 -0.00962 -0.00351 AFIX 23 H38A 2 -0.012673 0.851232 0.325084 11.00000 -1.20000 H38B 2 -0.004020 0.808342 0.378596 11.00000 -1.20000 AFIX 0 C39 1 -0.098295 0.879887 0.398720 11.00000 0.05541 0.05099 = 0.03884 -0.00986 0.00690 -0.00720 AFIX 13 H39 2 -0.129460 0.857199 0.432522 11.00000 -1.20000 AFIX 0 C40 1 -0.158545 0.914080 0.367746 11.00000 0.05567 0.07345 = 0.09638 -0.02551 -0.01357 0.01211 AFIX 137 H40A 2 -0.190456 0.881990 0.355165 11.00000 -1.50000 H40B 2 -0.128415 0.937576 0.335271 11.00000 -1.50000 H40C 2 -0.194708 0.944210 0.393293 11.00000 -1.50000 AFIX 0 C41 1 -0.045598 0.929691 0.417459 11.00000 0.09943 0.05619 = 0.05368 -0.01946 -0.00988 -0.00741 AFIX 137 H41A 2 -0.014505 0.951794 0.384480 11.00000 -1.50000 H41B 2 -0.008467 0.907685 0.437362 11.00000 -1.50000 H41C 2 -0.080474 0.961112 0.442394 11.00000 -1.50000 AFIX 0 C42 1 0.129315 0.656241 0.218845 11.00000 0.04049 0.03396 = 0.03513 -0.00193 -0.01002 -0.00189 C43 1 0.216961 0.569859 0.158240 11.00000 0.03565 0.03873 = 0.03299 -0.00085 -0.00784 0.00357 C44 1 0.287742 0.602976 0.138231 11.00000 0.03424 0.04561 = 0.04444 -0.00023 -0.00683 -0.00062 AFIX 43 H44 2 0.292777 0.644311 0.152383 11.00000 -1.20000 AFIX 0 C45 1 0.352435 0.574230 0.096361 11.00000 0.03410 0.04944 = 0.05752 0.00119 -0.00744 -0.00232 AFIX 43 H45 2 0.400309 0.596826 0.083274 11.00000 -1.20000 AFIX 0 C46 1 0.346659 0.513708 0.074362 11.00000 0.03948 0.05803 = 0.04705 -0.00564 -0.00258 0.01191 AFIX 43 H46 2 0.388782 0.496625 0.045019 11.00000 -1.20000 AFIX 0 C47 1 0.276361 0.477390 0.096496 11.00000 0.03853 0.04161 = 0.04084 -0.00353 -0.01108 0.00663 C48 1 0.211924 0.504282 0.139544 11.00000 0.03512 0.03821 = 0.03230 0.00138 -0.01108 0.00488 C49 1 0.266875 0.413388 0.076609 11.00000 0.04901 0.04806 = 0.04708 -0.01089 -0.01106 0.01161 C50 1 0.197542 0.380105 0.102426 11.00000 0.04814 0.03652 = 0.05024 -0.00746 -0.01671 0.00572 AFIX 43 H50 2 0.189849 0.338118 0.090818 11.00000 -1.20000 AFIX 0 C51 1 0.139208 0.411667 0.146661 11.00000 0.04548 0.03370 = 0.04087 -0.00145 -0.01644 0.00070 PART 1 C52 1 0.318796 0.335029 -0.000323 21.00000 0.05684 0.04652 = 0.04251 -0.00931 -0.00576 0.00625 AFIX 23 H52A 2 0.344317 0.341900 -0.040423 21.00000 -1.20000 H52B 2 0.261028 0.327007 0.003288 21.00000 -1.20000 AFIX 0 C53 1 0.361237 0.277121 0.022724 21.00000 0.06112 0.04332 = 0.03274 -0.00281 -0.00359 0.00413 AFIX 13 H53 2 0.337946 0.273755 0.063975 21.00000 -1.20000 AFIX 0 C54 1 0.453622 0.287487 0.012702 21.00000 0.04474 0.06395 = 0.07149 -0.03397 -0.00554 0.01161 AFIX 137 H54A 2 0.461772 0.327259 0.030975 21.00000 -1.50000 H54B 2 0.477342 0.290551 -0.027606 21.00000 -1.50000 H54C 2 0.479742 0.251158 0.028448 21.00000 -1.50000 AFIX 0 C55 1 0.343407 0.215012 -0.005705 21.00000 0.08916 0.05504 = 0.04559 -0.01875 -0.00955 0.00009 AFIX 137 H55A 2 0.367353 0.217070 -0.046037 21.00000 -1.50000 H55B 2 0.284858 0.211360 0.000645 21.00000 -1.50000 H55C 2 0.366784 0.177504 0.010381 21.00000 -1.50000 AFIX 0 PART 0 C56 1 0.065867 0.373080 0.175955 11.00000 0.04848 0.03677 = 0.05028 -0.00056 -0.01960 -0.00002 C57 1 -0.055934 0.384127 0.258515 11.00000 0.05296 0.03644 = 0.05000 0.00742 -0.01479 -0.00925 C58 1 -0.097625 0.330586 0.248497 11.00000 0.06010 0.04099 = 0.06213 0.00148 -0.01997 -0.01072 AFIX 43 H58 2 -0.076039 0.303492 0.217317 11.00000 -1.20000 AFIX 0 C59 1 -0.173481 0.317580 0.286271 11.00000 0.05862 0.04881 = 0.07401 0.00290 -0.01632 -0.01642 AFIX 43 H59 2 -0.201232 0.281221 0.279573 11.00000 -1.20000 AFIX 0 C60 1 -0.207443 0.355831 0.331797 11.00000 0.04890 0.05102 = 0.07676 0.01473 -0.01297 -0.01286 AFIX 43 H60 2 -0.258714 0.346787 0.354897 11.00000 -1.20000 AFIX 0 C61 1 -0.164551 0.409806 0.344176 11.00000 0.04957 0.04278 = 0.05477 0.00691 -0.01659 -0.00545 C62 1 -0.193101 0.451559 0.392358 11.00000 0.04623 0.05494 = 0.05666 0.00977 -0.00184 -0.00297 C63 1 -0.147727 0.502877 0.400237 11.00000 0.04961 0.04974 = 0.05227 0.00151 -0.00206 -0.00176 AFIX 43 H63 2 -0.166877 0.531655 0.430557 11.00000 -1.20000 AFIX 0 C64 1 -0.071632 0.511404 0.361727 11.00000 0.04543 0.04013 = 0.04917 0.00413 -0.00773 0.00140 C65 1 -0.088001 0.424484 0.307158 11.00000 0.04509 0.03915 = 0.04667 0.01054 -0.01170 -0.00681 C66 1 -0.289857 0.466574 0.481995 11.00000 0.06416 0.08273 = 0.05881 0.00853 0.01043 -0.00054 PART 1 AFIX 23 H66A 2 -0.308640 0.511427 0.476672 41.00000 -1.20000 H66B 2 -0.244823 0.466942 0.501116 41.00000 -1.20000 AFIX 23 PART 0 PART 2 H66C 2 -0.241617 0.466238 0.497931 -41.00000 -1.20000 H66D 2 -0.301753 0.511969 0.473075 -41.00000 -1.20000 AFIX 0 PART 0 PART 1 C67 1 -0.361719 0.426459 0.517127 41.00000 0.04283 0.10448 = 0.05715 0.02345 -0.00007 -0.02795 AFIX 13 H67 2 -0.406235 0.426395 0.496888 41.00000 -1.20000 AFIX 0 C68 1 -0.332135 0.356793 0.525430 41.00000 0.07557 0.09321 = 0.07332 0.02861 -0.01150 -0.01159 AFIX 137 H68A 2 -0.281381 0.356886 0.537616 41.00000 -1.50000 H68B 2 -0.323264 0.333490 0.489995 41.00000 -1.50000 H68C 2 -0.372938 0.335680 0.553963 41.00000 -1.50000 AFIX 0 C69 1 -0.392230 0.463409 0.573838 41.00000 0.07371 0.12890 = 0.06291 -0.00506 0.01727 -0.00833 AFIX 137 H69A 2 -0.418638 0.504576 0.567019 41.00000 -1.50000 H69B 2 -0.346221 0.471134 0.590022 41.00000 -1.50000 H69C 2 -0.430906 0.437616 0.599929 41.00000 -1.50000 AFIX 0 PART 0 C70 1 -0.018104 0.563109 0.374632 11.00000 0.05801 0.04421 = 0.03808 0.00569 -0.00751 -0.00226 C71 1 0.131208 0.587378 0.345586 11.00000 0.05283 0.04212 = 0.03587 0.00509 -0.01093 -0.00946 C72 1 0.130740 0.646823 0.371948 11.00000 0.06312 0.04605 = 0.04355 -0.00737 -0.01103 -0.00496 AFIX 43 H72 2 0.082070 0.665507 0.394255 11.00000 -1.20000 AFIX 0 C73 1 0.205772 0.678941 0.364436 11.00000 0.07721 0.05192 = 0.04775 -0.01239 -0.01115 -0.01820 AFIX 43 H73 2 0.205145 0.718923 0.382557 11.00000 -1.20000 AFIX 0 C74 1 0.278682 0.654312 0.332085 11.00000 0.06873 0.04954 = 0.05807 0.00117 -0.01958 -0.01965 AFIX 43 H74 2 0.326394 0.677492 0.327356 11.00000 -1.20000 AFIX 0 C75 1 0.280370 0.592535 0.305727 11.00000 0.05378 0.04478 = 0.04080 0.00430 -0.01934 -0.00507 C76 1 0.352965 0.562476 0.270101 11.00000 0.04688 0.05102 = 0.04895 0.00908 -0.01941 -0.00762 C77 1 0.349632 0.501032 0.249027 11.00000 0.04256 0.04760 = 0.04670 0.00523 -0.01375 0.00195 AFIX 43 H77 2 0.396568 0.479815 0.226786 11.00000 -1.20000 AFIX 0 C78 1 0.273980 0.470897 0.261726 11.00000 0.05338 0.03887 = 0.03948 0.00961 -0.01510 -0.00224 C79 1 0.207728 0.558250 0.313481 11.00000 0.05322 0.03695 = 0.03679 0.00824 -0.01212 -0.00645 C80 1 0.272569 0.401503 0.240514 11.00000 0.05346 0.04317 = 0.04932 0.00168 -0.01814 0.00383 C81 1 0.196138 0.307153 0.246109 11.00000 0.07384 0.03565 = 0.08597 0.00310 -0.04275 -0.00048 AFIX 137 H81A 2 0.142591 0.292161 0.264086 11.00000 -1.50000 H81B 2 0.237502 0.281474 0.259571 11.00000 -1.50000 H81C 2 0.205500 0.302566 0.205414 11.00000 -1.50000 AFIX 0 C82 1 0.491244 0.573651 0.218009 11.00000 0.05749 0.05931 = 0.06843 0.00853 -0.01508 -0.00526 AFIX 23 H82A 2 0.474282 0.558940 0.184575 11.00000 -1.20000 H82B 2 0.517635 0.536674 0.233567 11.00000 -1.20000 AFIX 0 C83 1 0.551421 0.628289 0.201407 11.00000 0.05249 0.07608 = 0.07166 0.00688 -0.01171 -0.01526 AFIX 13 H83 2 0.566146 0.643225 0.236055 11.00000 -1.20000 AFIX 0 C84 1 0.629131 0.601487 0.160653 11.00000 0.06359 0.09888 = 0.08542 0.02223 -0.01211 -0.01252 AFIX 137 H84A 2 0.617559 0.592931 0.124281 11.00000 -1.50000 H84B 2 0.648082 0.561522 0.175928 11.00000 -1.50000 H84C 2 0.671012 0.633019 0.155916 11.00000 -1.50000 AFIX 0 C85 1 0.509501 0.686237 0.176241 11.00000 0.09254 0.06139 = 0.09512 0.00482 -0.01608 -0.01234 AFIX 137 H85A 2 0.462792 0.703066 0.204555 11.00000 -1.50000 H85B 2 0.491506 0.671805 0.143587 11.00000 -1.50000 H85C 2 0.547974 0.720102 0.164832 11.00000 -1.50000 AFIX 0 PART 1 O1A 4 0.402905 0.841446 0.667285 31.00000 0.04738 0.05687 = 0.08577 -0.02408 -0.01239 0.01012 O2A 4 0.347046 0.763116 0.634787 31.00000 0.05986 0.05905 = 0.13608 -0.00344 -0.05216 -0.00815 PART 0 O3A 4 0.753693 0.670628 0.616085 11.00000 0.03947 0.04823 = 0.05845 0.01753 -0.01287 0.00150 O4A 4 0.726576 0.889535 0.513417 11.00000 0.04552 0.04889 = 0.04793 0.00474 0.00366 0.00857 O5A 4 0.431614 1.191477 0.538212 11.00000 0.04705 0.04084 = 0.04397 0.00371 -0.00651 0.01041 O6A 4 0.292733 1.056981 0.716426 11.00000 0.03171 0.06613 = 0.04943 0.00911 -0.00280 0.00682 O7A 4 0.428630 0.747954 0.862332 11.00000 0.05347 0.04696 = 0.04906 0.01679 0.00181 -0.00243 O8A 4 0.699582 0.808980 0.717825 11.00000 0.04326 0.04305 = 0.05302 0.00758 -0.00283 0.00912 O9A 4 0.833247 1.111027 0.528826 11.00000 0.05114 0.05044 = 0.04303 0.00675 0.00663 -0.01051 O10A 4 0.550979 1.189702 0.652740 11.00000 0.04421 0.04552 = 0.06287 0.00978 -0.01005 0.00371 O11A 4 0.269193 1.081754 0.936981 11.00000 0.03557 0.06617 = 0.06370 -0.01214 0.01159 0.00153 O12A 4 0.514195 0.912821 0.914990 11.00000 0.04395 0.06369 = 0.05204 0.01405 0.00559 -0.00174 O13A 4 0.968206 0.902187 0.748076 11.00000 0.02900 0.04821 = 0.06239 0.00696 -0.00037 0.00367 O14A 4 0.858092 1.130158 0.697570 11.00000 0.04466 0.04724 = 0.07366 0.01119 0.00071 -0.00661 O15A 4 0.727461 1.129888 0.749424 11.00000 0.03996 0.03526 = 0.06406 0.00122 -0.01172 -0.00157 N1A 3 0.567458 0.812176 0.609098 11.00000 0.03810 0.03996 = 0.03771 -0.00104 -0.00857 0.00185 PART 1 N2A 3 0.403454 0.785360 0.654290 31.00000 0.02643 0.05795 = 0.05069 -0.00085 -0.00118 -0.01160 PART 0 N3A 3 0.601259 0.931751 0.563603 11.00000 0.03639 0.03842 = 0.03719 0.00098 -0.00486 0.00047 AFIX 43 H3AD 2 0.561210 0.923457 0.592155 11.00000 -1.20000 AFIX 0 N4A 3 0.477863 1.014977 0.614867 11.00000 0.03550 0.03987 = 0.02938 0.00120 -0.00594 -0.00057 N5A 3 0.400922 0.984768 0.720144 11.00000 0.03242 0.04499 = 0.03884 0.00597 -0.00350 -0.00065 AFIX 43 H5A 2 0.451535 0.976170 0.702950 11.00000 -1.20000 AFIX 0 N6A 3 0.508195 0.896766 0.746398 11.00000 0.03497 0.04037 = 0.03165 0.00150 -0.00524 0.00097 N7A 3 0.662966 0.914048 0.696979 11.00000 0.02986 0.03594 = 0.04045 0.00197 -0.00164 -0.00066 AFIX 43 H7AA 2 0.622655 0.942703 0.706146 11.00000 -1.20000 AFIX 0 N8A 3 0.654635 1.036671 0.662025 11.00000 0.03380 0.03539 = 0.03537 -0.00252 -0.00558 -0.00222 N9A 3 0.533011 1.110874 0.722844 11.00000 0.03358 0.03801 = 0.04370 -0.00128 -0.00008 0.00526 AFIX 43 H9A 2 0.557101 1.075748 0.732413 11.00000 -1.20000 AFIX 0 N10A 3 0.493681 1.044385 0.821030 11.00000 0.03321 0.04176 = 0.03929 -0.00585 -0.00542 0.00040 N11A 3 0.608689 0.960601 0.843257 11.00000 0.03096 0.04565 = 0.04185 0.00520 -0.00345 -0.00196 AFIX 43 H11B 2 0.613039 0.992833 0.819483 11.00000 -1.20000 AFIX 0 N12A 3 0.744145 1.009453 0.783415 11.00000 0.03165 0.03731 = 0.03941 -0.00048 -0.00679 0.00148 C1A 1 0.469837 0.737255 0.661643 11.00000 0.03674 0.05105 = 0.05047 -0.00026 -0.00866 -0.00302 C2A 1 0.450400 0.678818 0.688202 11.00000 0.04065 0.06034 = 0.06236 0.00714 -0.00906 -0.01434 AFIX 43 H2A 2 0.395582 0.669350 0.703080 11.00000 -1.20000 AFIX 0 C3A 1 0.513748 0.633244 0.692848 11.00000 0.05471 0.05099 = 0.06188 0.01441 -0.01332 -0.01026 AFIX 43 H3AE 2 0.501163 0.594572 0.713245 11.00000 -1.20000 AFIX 0 C4A 1 0.594508 0.645098 0.667523 11.00000 0.04423 0.04906 = 0.05408 0.01195 -0.01655 -0.00408 AFIX 43 H4A 2 0.635991 0.613521 0.669103 11.00000 -1.20000 AFIX 0 C5A 1 0.614329 0.704845 0.639294 11.00000 0.03994 0.04649 = 0.03470 0.00255 -0.01322 -0.00031 C6A 1 0.697213 0.719086 0.612022 11.00000 0.04456 0.03985 = 0.04069 0.00118 -0.01281 0.00428 C7A 1 0.712587 0.777199 0.583577 11.00000 0.03539 0.03980 = 0.04201 0.00160 -0.01006 0.00179 AFIX 43 H7AB 2 0.766003 0.787224 0.565029 11.00000 -1.20000 AFIX 0 C8A 1 0.645611 0.821441 0.583061 11.00000 0.03812 0.03828 = 0.03768 -0.00349 -0.00836 0.00044 C9A 1 0.551596 0.753337 0.636330 11.00000 0.03492 0.04519 = 0.03609 0.00315 -0.00839 -0.00376 C10A 1 0.838884 0.678509 0.587138 11.00000 0.04511 0.05049 = 0.07018 0.01957 -0.01470 0.00001 AFIX 23 H10E 2 0.861968 0.712485 0.605488 11.00000 -1.20000 H10F 2 0.842851 0.691049 0.547578 11.00000 -1.20000 AFIX 0 C11A 1 0.885696 0.613479 0.590175 11.00000 0.05025 0.05325 = 0.05730 0.01525 -0.01575 0.00443 AFIX 13 H11C 2 0.878390 0.600388 0.630338 11.00000 -1.20000 AFIX 0 C12A 1 0.852722 0.560947 0.558489 11.00000 0.07838 0.05449 = 0.06790 0.00773 -0.02186 0.00891 AFIX 137 H12D 2 0.795759 0.555086 0.576368 11.00000 -1.50000 H12E 2 0.883892 0.520392 0.559682 11.00000 -1.50000 H12F 2 0.857717 0.574228 0.519430 11.00000 -1.50000 AFIX 0 C13A 1 0.977375 0.621893 0.564182 11.00000 0.04875 0.08000 = 0.11244 0.03531 -0.00372 0.00868 AFIX 137 H13D 2 0.984565 0.638204 0.525784 11.00000 -1.50000 H13E 2 1.006981 0.580334 0.563783 11.00000 -1.50000 H13F 2 0.998147 0.652425 0.586658 11.00000 -1.50000 AFIX 0 C14A 1 0.662579 0.883883 0.550125 11.00000 0.04054 0.03890 = 0.03638 -0.00203 -0.01031 0.00399 C15A 1 0.595226 0.992105 0.537148 11.00000 0.03097 0.03446 = 0.03109 -0.00348 -0.00884 0.00405 C16A 1 0.647375 1.012041 0.487374 11.00000 0.03520 0.03944 = 0.04156 -0.00410 -0.00375 0.00616 AFIX 43 H16A 2 0.692875 0.985314 0.470161 11.00000 -1.20000 AFIX 0 C17A 1 0.632394 1.072126 0.462571 11.00000 0.04437 0.04811 = 0.03954 0.00209 0.00062 -0.00148 AFIX 43 H17A 2 0.668385 1.084608 0.428827 11.00000 -1.20000 AFIX 0 C18A 1 0.566628 1.113301 0.486156 11.00000 0.03947 0.04291 = 0.03813 0.00544 -0.00785 0.00305 AFIX 43 H18A 2 0.557600 1.152957 0.468588 11.00000 -1.20000 AFIX 0 C19A 1 0.512402 1.094435 0.537917 11.00000 0.03094 0.03634 = 0.03210 -0.00310 -0.00791 0.00099 C20A 1 0.442217 1.135110 0.565006 11.00000 0.04061 0.03697 = 0.03398 -0.00119 -0.01186 -0.00208 C21A 1 0.391703 1.113284 0.615157 11.00000 0.03330 0.04059 = 0.03267 -0.00414 -0.00880 0.00531 AFIX 43 H21A 2 0.344365 1.137648 0.632990 11.00000 -1.20000 AFIX 0 C22A 1 0.413261 1.053888 0.638468 11.00000 0.03770 0.04294 = 0.03174 0.00244 -0.01020 -0.00028 C23A 1 0.525855 1.034844 0.564156 11.00000 0.03059 0.03864 = 0.02985 -0.00208 -0.00660 -0.00211 C24A 1 0.362283 1.235077 0.561311 11.00000 0.05036 0.04753 = 0.04885 -0.00481 -0.01264 0.01454 AFIX 23 H24C 2 0.363056 1.247700 0.599869 11.00000 -1.20000 H24D 2 0.311262 1.213745 0.562562 11.00000 -1.20000 AFIX 0 C25A 1 0.368365 1.294914 0.522849 11.00000 0.06932 0.04605 = 0.05064 0.00217 -0.01815 0.00908 AFIX 13 H25A 2 0.379750 1.279743 0.483201 11.00000 -1.20000 AFIX 0 C26A 1 0.437870 1.334979 0.528890 11.00000 0.11758 0.06300 = 0.16326 0.03270 -0.06115 -0.02909 AFIX 137 H26D 2 0.424540 1.355584 0.565722 11.00000 -1.50000 H26E 2 0.447024 1.367989 0.499539 11.00000 -1.50000 H26F 2 0.486881 1.307209 0.525305 11.00000 -1.50000 AFIX 0 C27A 1 0.286482 1.335339 0.535071 11.00000 0.10534 0.06655 = 0.07013 0.01015 -0.01931 0.04013 AFIX 137 H27D 2 0.242026 1.306879 0.536307 11.00000 -1.50000 H27E 2 0.287457 1.367430 0.505381 11.00000 -1.50000 H27F 2 0.278632 1.357049 0.571187 11.00000 -1.50000 AFIX 0 C28A 1 0.361878 1.032574 0.695805 11.00000 0.03650 0.04701 = 0.03457 0.00125 -0.00751 -0.00095 C29A 1 0.371824 0.947267 0.768791 11.00000 0.03543 0.04441 = 0.03231 0.00129 -0.00753 -0.00470 C30A 1 0.295722 0.954366 0.805219 11.00000 0.03260 0.05544 = 0.03754 0.00035 -0.00393 -0.00151 AFIX 43 H30A 2 0.259475 0.988779 0.800196 11.00000 -1.20000 AFIX 0 C31A 1 0.272181 0.909079 0.850722 11.00000 0.03677 0.05705 = 0.04230 -0.00114 0.00147 -0.00420 AFIX 43 H31A 2 0.221083 0.915258 0.876159 11.00000 -1.20000 AFIX 0 C32A 1 0.322358 0.856915 0.858098 11.00000 0.04502 0.04854 = 0.04843 0.00498 -0.00033 -0.01173 AFIX 43 H32A 2 0.304159 0.826253 0.886680 11.00000 -1.20000 AFIX 0 C33A 1 0.402930 0.849404 0.821872 11.00000 0.04298 0.04198 = 0.04069 0.00310 -0.00711 -0.00316 C34A 1 0.459346 0.795632 0.824467 11.00000 0.04333 0.04294 = 0.03838 0.01020 -0.00596 -0.00504 C35A 1 0.538872 0.795330 0.791588 11.00000 0.04091 0.03856 = 0.03790 0.00558 -0.00834 -0.00044 AFIX 43 H35A 2 0.576873 0.761060 0.793637 11.00000 -1.20000 AFIX 0 C36A 1 0.560285 0.849426 0.754540 11.00000 0.03708 0.03851 = 0.03041 0.00073 -0.00541 -0.00396 C37A 1 0.429322 0.897019 0.779556 11.00000 0.03056 0.04694 = 0.03581 0.00128 -0.00492 -0.00625 C38A 1 0.474042 0.685820 0.859038 11.00000 0.05270 0.05067 = 0.04932 0.00988 -0.01076 -0.00314 AFIX 23 H38C 2 0.521550 0.689092 0.875359 11.00000 -1.20000 H38D 2 0.493103 0.672058 0.819537 11.00000 -1.20000 AFIX 0 C39A 1 0.415492 0.637176 0.892601 11.00000 0.05664 0.05349 = 0.04813 0.00917 -0.00155 -0.00630 AFIX 13 H39A 2 0.392770 0.654863 0.931007 11.00000 -1.20000 AFIX 0 C40A 1 0.345025 0.626702 0.865113 11.00000 0.06427 0.09460 = 0.08290 0.01240 -0.01653 -0.02951 AFIX 137 H40D 2 0.315160 0.667693 0.863008 11.00000 -1.50000 H40E 2 0.308786 0.596084 0.887521 11.00000 -1.50000 H40F 2 0.366168 0.609646 0.827272 11.00000 -1.50000 AFIX 0 C41A 1 0.462082 0.573055 0.898277 11.00000 0.08629 0.05048 = 0.10241 0.01892 -0.01284 -0.01026 AFIX 137 H41D 2 0.477996 0.551878 0.861728 11.00000 -1.50000 H41E 2 0.427388 0.545193 0.925103 11.00000 -1.50000 H41F 2 0.510463 0.581355 0.911607 11.00000 -1.50000 AFIX 0 C42A 1 0.648625 0.854024 0.721114 11.00000 0.04261 0.03792 = 0.03594 0.00192 -0.01232 0.00023 C43A 1 0.733885 0.936249 0.659263 11.00000 0.03085 0.03954 = 0.02960 -0.00333 -0.00338 -0.00314 C44A 1 0.807248 0.900223 0.640171 11.00000 0.03561 0.04163 = 0.04834 -0.00097 -0.01052 0.00041 AFIX 43 H44A 2 0.814922 0.858611 0.654855 11.00000 -1.20000 AFIX 0 C45A 1 0.870185 0.927634 0.598087 11.00000 0.03288 0.05010 = 0.05397 -0.00948 0.00328 0.00372 AFIX 43 H45A 2 0.919514 0.903255 0.585539 11.00000 -1.20000 AFIX 0 C46A 1 0.862293 0.987417 0.575193 11.00000 0.03714 0.05092 = 0.04292 -0.00638 -0.00144 -0.00858 AFIX 43 H46A 2 0.905073 1.003201 0.546909 11.00000 -1.20000 AFIX 0 C47A 1 0.788373 1.026292 0.594404 11.00000 0.03845 0.04119 = 0.03001 -0.00523 -0.00316 -0.00443 C48A 1 0.724610 1.001036 0.638608 11.00000 0.02944 0.03479 = 0.03450 -0.00479 -0.00509 -0.00311 C49A 1 0.773887 1.089101 0.572784 11.00000 0.04125 0.04311 = 0.03604 -0.00335 0.00073 -0.01075 C50A 1 0.701053 1.124587 0.596414 11.00000 0.04211 0.03955 = 0.03845 0.00388 -0.00712 -0.00751 AFIX 43 H50A 2 0.689598 1.165805 0.582393 11.00000 -1.20000 AFIX 0 C51A 1 0.645875 1.096370 0.641740 11.00000 0.03552 0.03468 = 0.03483 -0.00042 -0.00680 -0.00228 C52A 1 0.814217 1.170529 0.500793 11.00000 0.07016 0.04873 = 0.04935 0.00682 -0.00231 -0.01152 AFIX 23 H52C 2 0.799956 1.205998 0.528226 11.00000 -1.20000 H52D 2 0.767599 1.164733 0.484041 11.00000 -1.20000 AFIX 0 C53A 1 0.889603 1.186834 0.454432 11.00000 0.08547 0.05007 = 0.05061 0.00827 0.00674 -0.01140 AFIX 13 H53A 2 0.906858 1.148438 0.429818 11.00000 -1.20000 AFIX 0 C54A 1 0.961148 1.204167 0.480638 11.00000 0.06231 0.07558 = 0.10094 0.03134 -0.00475 -0.01367 AFIX 137 H54D 2 0.943508 1.239504 0.507231 11.00000 -1.50000 H54E 2 1.006688 1.217289 0.450862 11.00000 -1.50000 H54F 2 0.978018 1.166553 0.500220 11.00000 -1.50000 AFIX 0 C55A 1 0.866366 1.243192 0.418623 11.00000 0.08667 0.07438 = 0.06094 0.01844 -0.00906 -0.01614 AFIX 137 H55D 2 0.821554 1.231269 0.402713 11.00000 -1.50000 H55E 2 0.913013 1.252728 0.388259 11.00000 -1.50000 H55F 2 0.849827 1.281246 0.442233 11.00000 -1.50000 AFIX 0 C56A 1 0.570603 1.137467 0.672251 11.00000 0.03364 0.03807 = 0.04303 0.00116 -0.00694 0.00091 C57A 1 0.460337 1.132112 0.762176 11.00000 0.02847 0.04476 = 0.04861 -0.00880 -0.00478 0.00122 C58A 1 0.409467 1.184157 0.751657 11.00000 0.04411 0.04222 = 0.06193 -0.00550 -0.00897 0.00494 AFIX 43 H58A 2 0.423345 1.208620 0.718146 11.00000 -1.20000 AFIX 0 C59A 1 0.336542 1.198928 0.792886 11.00000 0.04251 0.05389 = 0.06596 -0.00909 -0.01250 0.01533 AFIX 43 H59A 2 0.303231 1.234962 0.786982 11.00000 -1.20000 AFIX 0 C60A 1 0.312564 1.162349 0.841441 11.00000 0.02980 0.06413 = 0.06694 -0.01340 -0.00503 0.00876 AFIX 43 H60A 2 0.262580 1.172612 0.867032 11.00000 -1.20000 AFIX 0 C61A 1 0.363656 1.108769 0.852952 11.00000 0.03442 0.04980 = 0.04369 -0.01047 -0.00376 -0.00011 C62A 1 0.343332 1.067176 0.901019 11.00000 0.02750 0.06319 = 0.05163 -0.02003 0.00188 0.00021 C63A 1 0.397840 1.017897 0.909564 11.00000 0.03122 0.06103 = 0.04709 -0.01012 0.00206 -0.00153 AFIX 43 H63A 2 0.385948 0.991449 0.941989 11.00000 -1.20000 AFIX 0 C64A 1 0.472952 1.008191 0.867692 11.00000 0.03165 0.04380 = 0.04198 -0.00358 -0.00249 -0.00103 C65A 1 0.439515 1.093487 0.812602 11.00000 0.02869 0.04273 = 0.04471 -0.01082 -0.00445 0.00022 C66A 1 0.243398 1.039200 0.985743 11.00000 0.04299 0.07301 = 0.05913 -0.00654 0.01417 0.00200 AFIX 23 H66E 2 0.275549 1.045981 1.013716 11.00000 -1.20000 H66F 2 0.251140 0.993661 0.973971 11.00000 -1.20000 AFIX 0 C67A 1 0.153166 1.056096 1.011097 11.00000 0.04928 0.06913 = 0.10413 -0.01874 0.03833 -0.00465 AFIX 13 H67A 2 0.146846 1.102430 1.022025 11.00000 -1.20000 AFIX 0 C68A 1 0.102978 1.045280 0.968727 11.00000 0.03644 0.10089 = 0.16595 0.00358 0.01083 -0.00991 AFIX 137 H68D 2 0.119718 1.074011 0.936577 11.00000 -1.50000 H68E 2 0.045705 1.054280 0.986228 11.00000 -1.50000 H68F 2 0.111161 1.000578 0.956064 11.00000 -1.50000 AFIX 0 C69A 1 0.123934 1.014199 1.064887 11.00000 0.07841 0.10089 = 0.10308 -0.02433 0.04463 -0.01533 AFIX 137 H69D 2 0.130326 0.968640 1.054741 11.00000 -1.50000 H69E 2 0.066907 1.025262 1.081641 11.00000 -1.50000 H69F 2 0.156286 1.022492 1.091921 11.00000 -1.50000 AFIX 0 C70A 1 0.533226 0.954741 0.878277 11.00000 0.03619 0.05065 = 0.03908 -0.00125 -0.00635 -0.00519 C71A 1 0.680664 0.921549 0.840305 11.00000 0.03578 0.04346 = 0.03864 0.00216 -0.00848 -0.00112 C72A 1 0.685787 0.861835 0.866152 11.00000 0.03672 0.04846 = 0.04575 0.00918 -0.00393 -0.00506 AFIX 43 H72A 2 0.639187 0.844394 0.889562 11.00000 -1.20000 AFIX 0 C73A 1 0.762994 0.827164 0.856678 11.00000 0.04575 0.04203 = 0.05726 0.01317 -0.01326 0.00177 AFIX 43 H73A 2 0.766542 0.787228 0.875243 11.00000 -1.20000 AFIX 0 C74A 1 0.832210 0.849612 0.821660 11.00000 0.03919 0.04841 = 0.05182 0.00563 -0.01161 0.00240 AFIX 43 H74A 2 0.881546 0.824595 0.815281 11.00000 -1.20000 AFIX 0 C75A 1 0.828576 0.910876 0.795210 11.00000 0.03138 0.03705 = 0.04297 -0.00314 -0.00798 -0.00066 C76A 1 0.898024 0.940620 0.758396 11.00000 0.03191 0.04323 = 0.04419 -0.00112 -0.00534 0.00176 C77A 1 0.889328 1.002294 0.737088 11.00000 0.03428 0.04011 = 0.04500 -0.00110 -0.00404 -0.00429 AFIX 43 H77A 2 0.934077 1.022390 0.713931 11.00000 -1.20000 AFIX 0 C78A 1 0.810548 1.034686 0.751185 11.00000 0.03363 0.03961 = 0.04034 -0.00164 -0.00775 -0.00626 C79A 1 0.752852 0.948369 0.804996 11.00000 0.03452 0.04165 = 0.03308 -0.00088 -0.00862 0.00071 C80A 1 0.802874 1.103139 0.729208 11.00000 0.03383 0.03917 = 0.05081 -0.00284 -0.00822 -0.00295 C81A 1 0.716329 1.197539 0.732334 11.00000 0.05862 0.02972 = 0.08860 -0.00256 -0.03511 -0.00068 AFIX 137 H81D 2 0.730055 1.200612 0.691368 11.00000 -1.50000 H81E 2 0.751658 1.224397 0.747503 11.00000 -1.50000 H81F 2 0.659910 1.212360 0.746824 11.00000 -1.50000 AFIX 0 C82A 1 1.041357 0.928854 0.712278 11.00000 0.02641 0.04969 = 0.05877 0.00404 -0.00041 0.00090 AFIX 23 H82C 2 1.053841 0.969172 0.728592 11.00000 -1.20000 H82D 2 1.032884 0.938422 0.674416 11.00000 -1.20000 AFIX 0 C83A 1 1.111984 0.878010 0.708694 11.00000 0.03427 0.05021 = 0.06642 0.00050 -0.00815 0.00039 AFIX 13 H83A 2 1.098173 0.837704 0.692187 11.00000 -1.20000 AFIX 0 C84A 1 1.188941 0.904323 0.669510 11.00000 0.03520 0.07929 = 0.09858 -0.00003 0.00225 0.01019 AFIX 137 H84D 2 1.180090 0.910401 0.631735 11.00000 -1.50000 H84E 2 1.234772 0.873639 0.668211 11.00000 -1.50000 H84F 2 1.200544 0.945541 0.683847 11.00000 -1.50000 AFIX 0 C85A 1 1.125001 0.862875 0.768103 11.00000 0.05968 0.08084 = 0.07592 -0.00538 -0.02795 0.01285 AFIX 137 H85D 2 1.129468 0.903083 0.787066 11.00000 -1.50000 H85E 2 1.174726 0.836087 0.764956 11.00000 -1.50000 H85F 2 1.079025 0.839903 0.789789 11.00000 -1.50000 AFIX 0 O16 4 0.373430 0.529486 0.723925 11.00000 0.04509 0.12000 = 0.08255 0.01682 -0.00276 -0.02142 AFIX 147 H16B 2 0.325501 0.540606 0.739054 11.00000 -1.50000 AFIX 0 C86 1 0.379097 0.511395 0.667192 11.00000 0.05658 0.10403 = 0.07058 0.00330 -0.00683 -0.00686 AFIX 3 H86A 2 0.396417 0.547745 0.642212 11.00000 -1.50000 H86B 2 0.326127 0.498695 0.663242 11.00000 -1.50000 H86C 2 0.418517 0.475145 0.657292 11.00000 -1.50000 AFIX 0 PART 2 C0AA 1 0.314993 0.313289 0.026775 -21.00000 0.09044 0.04006 = 0.05321 -0.00609 0.00133 -0.01923 AFIX 23 H0AA 2 0.320901 0.289589 0.060929 -21.00000 -1.20000 H0AB 2 0.262173 0.304702 0.018841 -21.00000 -1.20000 AFIX 0 C1AA 1 0.384909 0.297082 -0.023093 -21.00000 0.08061 0.06361 = 0.08630 -0.03299 0.00562 -0.00210 AFIX 13 H1AA 2 0.380349 0.326661 -0.054766 -21.00000 -1.20000 AFIX 0 C2AA 1 0.370785 0.225442 -0.040192 -21.00000 0.06764 0.09513 = 0.08522 -0.06407 -0.00039 -0.01030 AFIX 137 H2AA 2 0.320082 0.224923 -0.052405 -21.00000 -1.50000 H2AB 2 0.367903 0.196871 -0.007802 -21.00000 -1.50000 H2AC 2 0.415731 0.210715 -0.070827 -21.00000 -1.50000 AFIX 0 C3AA 1 0.470661 0.300422 -0.012818 -21.00000 0.06910 0.11797 = 0.13841 -0.06504 0.02966 -0.00634 AFIX 137 H3AA 2 0.482210 0.262803 0.008915 -21.00000 -1.50000 H3AB 2 0.473769 0.339580 0.007993 -21.00000 -1.50000 H3AC 2 0.510360 0.301000 -0.048849 -21.00000 -1.50000 AFIX 0 O1B 4 0.349142 0.791363 0.713655 -31.00000 0.05708 0.09296 = 0.07094 -0.01080 -0.01801 0.00064 O2B 4 0.386527 0.794971 0.621072 -31.00000 0.09270 0.15650 = 0.07660 0.05262 -0.01999 0.03812 N2B 3 0.393331 0.778533 0.667846 -31.00000 0.04183 0.03637 = 0.06342 0.01427 0.01600 -0.00635 O17 4 0.361767 0.725753 0.440602 -41.00000 0.11483 0.11250 = 0.09659 0.03551 -0.03968 -0.01518 AFIX 3 H17B 2 0.372977 0.754223 0.415962 -41.00000 -1.50000 AFIX 0 C87 1 0.348723 0.727979 0.500524 -41.00000 0.12853 0.07874 = 0.16368 0.03247 -0.04863 0.03105 AFIX 137 H87A 2 0.316354 0.691998 0.517218 -41.00000 -1.50000 H87B 2 0.320015 0.768561 0.514344 -41.00000 -1.50000 H87C 2 0.400904 0.724896 0.510869 -41.00000 -1.50000 AFIX 0 C4AA 1 -0.425508 0.459406 0.494602 -41.00000 0.05012 0.07510 = 0.14295 -0.01199 -0.03978 -0.00723 AFIX 137 H4AA 2 -0.428889 0.421130 0.472751 -41.00000 -1.50000 H4AB 2 -0.417835 0.496983 0.469791 -41.00000 -1.50000 H4AC 2 -0.475582 0.465920 0.523609 -41.00000 -1.50000 AFIX 0 C5AA 1 -0.350681 0.449900 0.523456 -41.00000 0.04015 0.06258 = 0.11320 0.02368 -0.02855 -0.02077 AFIX 13 H5AA 2 -0.343180 0.403503 0.532905 -41.00000 -1.20000 AFIX 0 C6AA 1 -0.374855 0.495030 0.584711 -41.00000 0.07084 0.10406 = 0.05365 0.01558 0.01078 -0.04177 AFIX 137 H6AA 2 -0.408909 0.532812 0.579526 -41.00000 -1.50000 H6AB 2 -0.325133 0.508888 0.593477 -41.00000 -1.50000 H6AC 2 -0.404128 0.468784 0.615601 -41.00000 -1.50000 AFIX 0 C8AA 1 0.364679 0.843772 0.058886 -51.00000 0.07851 0.07345 = 0.10099 -0.01026 -0.00414 -0.02948 AFIX 13 H8AA 2 0.415733 0.816284 0.052901 -51.00000 -1.20000 AFIX 0 C9AA 1 0.336837 0.832503 0.006896 -51.00000 0.07028 0.08984 = 0.06554 -0.00982 -0.01508 -0.01766 AFIX 137 H9AA 2 0.279575 0.845973 0.012847 -51.00000 -1.50000 H9AB 2 0.344037 0.786713 -0.002393 -51.00000 -1.50000 H9AC 2 0.368575 0.857405 -0.023984 -51.00000 -1.50000 AFIX 0 C0BA 1 10.395850 0.913143 0.060930 -51.00000 0.12335 0.11001 = 0.12436 -0.01101 -0.01037 -0.02626 AFIX 137 H0BA 2 0.454621 0.910549 0.056187 -51.00000 -1.50000 H0BB 2 0.370338 0.932839 0.097134 -51.00000 -1.50000 H0BC 2 0.382039 0.939323 0.030743 -51.00000 -1.50000 AFIX 0 HKLF 5 REM tx2460_a.res in P-1 REM wR2 = 0.3236, GooF = S = 1.058, Restrained GooF = 1.057 for all data REM R1 = 0.1204 for 28329 Fo > 4sig(Fo) and 0.1276 for all 31781 data REM 2208 parameters refined using 76 restraints END WGHT 0.0676 37.6003 REM Highest difference peak 0.807, deepest hole -0.516, 1-sigma level 0.109 Q1 1 -0.1214 0.9580 0.2210 11.00000 0.05 0.81 Q2 1 0.4804 0.9914 0.5292 11.00000 0.05 0.73 Q3 1 0.3210 0.8686 0.0706 11.00000 0.05 0.62 Q4 1 -0.1060 0.6672 0.1412 11.00000 0.05 0.60 Q5 1 0.6044 1.0058 0.6314 11.00000 0.05 0.60 Q6 1 0.0999 0.4983 0.1304 11.00000 0.05 0.52 Q7 1 -0.1014 0.8006 0.4583 11.00000 0.05 0.50 Q8 1 -0.1977 0.8285 0.1769 11.00000 0.05 0.50 Q9 1 0.0249 0.4680 0.1550 11.00000 0.05 0.49 Q10 1 0.5199 0.6534 0.3129 11.00000 0.05 0.48 Q11 1 0.6351 1.1091 0.7330 11.00000 0.05 0.48 Q12 1 0.5199 1.1035 0.6231 11.00000 0.05 0.48 Q13 1 0.1193 0.4917 0.2755 11.00000 0.05 0.48 Q14 1 0.0850 0.3775 0.2489 11.00000 0.05 0.46 Q15 1 0.4999 0.5007 0.6737 11.00000 0.05 0.46 Q16 1 0.3259 0.6090 0.0092 11.00000 0.05 0.46 Q17 1 0.8584 0.9347 0.6665 11.00000 0.05 0.45 Q18 1 -0.1150 0.9670 0.1633 11.00000 0.05 0.45 Q19 1 0.7334 1.1336 0.6974 11.00000 0.05 0.45 Q20 1 0.6574 0.7924 0.8075 11.00000 0.05 0.45 Q21 1 0.2530 0.2378 -0.0896 11.00000 0.05 0.44 Q22 1 0.1752 0.6878 0.1125 11.00000 0.05 0.44 Q23 1 0.6918 1.3083 0.7711 11.00000 0.05 0.44 Q24 1 -0.1825 0.3247 0.0400 11.00000 0.05 0.44 Q25 1 0.0193 0.5809 0.4267 11.00000 0.05 0.44 Q26 1 0.4013 0.9074 0.9086 11.00000 0.05 0.43 Q27 1 0.1557 0.4000 0.2371 11.00000 0.05 0.43 Q28 1 1.1590 0.9313 0.7255 11.00000 0.05 0.42 Q29 1 -0.1392 0.4428 0.4197 11.00000 0.05 0.42 Q30 1 -0.2756 0.8895 0.3918 11.00000 0.05 0.42 Q31 1 0.3958 1.0921 0.5301 11.00000 0.05 0.42 Q32 1 1.0058 0.8929 0.8115 11.00000 0.05 0.42 Q33 1 0.0605 0.8860 0.4566 11.00000 0.05 0.42 Q34 1 0.3371 1.1358 0.5505 11.00000 0.05 0.41 Q35 1 0.6986 0.9653 0.8556 11.00000 0.05 0.41 Q36 1 0.6323 1.0918 0.5402 11.00000 0.05 0.41 Q37 1 -0.0136 0.7540 0.1538 11.00000 0.05 0.41 Q38 1 0.3637 1.0843 0.9491 11.00000 0.05 0.41 Q39 1 -0.1636 0.7120 0.1686 11.00000 0.05 0.40 Q40 1 -0.4865 0.3287 0.6413 11.00000 0.05 0.40 Q41 1 -0.1155 0.8147 0.4384 11.00000 0.05 0.40 Q42 1 -0.1400 0.5013 0.0998 11.00000 0.05 0.40 Q43 1 0.0582 0.3200 0.0585 11.00000 0.05 0.40 Q44 1 0.7764 1.2201 0.3822 11.00000 0.05 0.40 Q45 1 0.3243 0.6530 0.6818 11.00000 0.05 0.40 Q46 1 0.4735 0.6440 0.6658 11.00000 0.05 0.40 Q47 1 0.9821 0.9432 0.7676 11.00000 0.05 0.40 Q48 1 0.3370 1.0659 0.5839 11.00000 0.05 0.39 Q49 1 0.8198 0.7805 0.5894 11.00000 0.05 0.39 Q50 1 0.5767 0.8612 0.8719 11.00000 0.05 0.39 Q51 1 0.7661 1.2335 0.3917 11.00000 0.05 0.39 Q52 1 0.5492 0.9040 0.6905 11.00000 0.05 0.39 Q53 1 -0.1050 0.1997 0.1299 11.00000 0.05 0.39 Q54 1 0.8126 0.8085 0.7314 11.00000 0.05 0.38 Q55 1 0.3834 0.8844 0.7349 11.00000 0.05 0.38 Q56 1 0.3751 0.5564 0.9013 11.00000 0.05 0.38 Q57 1 0.7429 0.9373 0.5889 11.00000 0.05 0.38 Q58 1 0.6452 0.9149 0.9435 11.00000 0.05 0.38 Q59 1 -0.1808 0.6508 0.3435 11.00000 0.05 0.38 Q60 1 0.2416 0.6428 0.3796 11.00000 0.05 0.38 Q61 1 1.1034 0.8837 0.8151 11.00000 0.05 0.38 Q62 1 0.6053 0.8403 0.8700 11.00000 0.05 0.38 Q63 1 0.8774 0.6722 0.6196 11.00000 0.05 0.38 Q64 1 0.4734 0.5004 0.2461 11.00000 0.05 0.38 Q65 1 1.1010 1.2235 0.4979 11.00000 0.05 0.38 Q66 1 0.4649 0.2175 -0.0116 11.00000 0.05 0.37 Q67 1 0.3363 0.5220 0.8026 11.00000 0.05 0.37 Q68 1 0.1643 0.4272 0.1891 11.00000 0.05 0.37 Q69 1 -0.1032 0.8536 0.4885 11.00000 0.05 0.37 Q70 1 0.5334 1.0394 0.6444 11.00000 0.05 0.37 Q71 1 0.6663 1.1840 0.6610 11.00000 0.05 0.37 Q72 1 0.7495 1.1200 0.7836 11.00000 0.05 0.37 Q73 1 0.4294 0.7855 0.7835 11.00000 0.05 0.37 Q74 1 -0.2599 0.5149 0.6016 11.00000 0.05 0.37 Q75 1 0.8002 1.0695 0.5922 11.00000 0.05 0.37 ; _shelx_res_checksum 62557 _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 1.662 _oxdiff_exptl_absorpt_empirical_full_min 0.554 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 -0.1549(5) 0.6991(4) 0.1560(4) 0.114(3) Uani 1 1 d . . . . . O2 O -0.1324(4) 0.7539(3) 0.0794(3) 0.0765(16) Uani 1 1 d . . . . . O3 O 0.2236(3) 0.8244(3) 0.1200(3) 0.0723(15) Uani 1 1 d . . . . . O4 O 0.2162(3) 0.6147(3) 0.0046(2) 0.0594(12) Uani 1 1 d . . . . . O5 O -0.0557(3) 0.3142(2) 0.05368(19) 0.0488(10) Uani 1 1 d . . . . . O6 O -0.2186(3) 0.4807(2) 0.2029(2) 0.0523(11) Uani 1 1 d . . . . . O7 O -0.0978(3) 0.7837(2) 0.3457(2) 0.0576(12) Uani 1 1 d . . . . . O8 O 0.1816(2) 0.6971(2) 0.21700(18) 0.0435(9) Uani 1 1 d . . . . . O9 O 0.3266(3) 0.3913(3) 0.0320(2) 0.0697(15) Uani 1 1 d . . . . . O10 O 0.0542(3) 0.3188(2) 0.1596(2) 0.0527(11) Uani 1 1 d . . . . . O11 O -0.2645(3) 0.4334(3) 0.4283(2) 0.0665(14) Uani 1 1 d . . . . . O12 O -0.0436(3) 0.6083(2) 0.4074(2) 0.0608(13) Uani 1 1 d . . . . . O13 O 0.4209(3) 0.5982(2) 0.2598(2) 0.0606(12) Uani 1 1 d . . . . . O14 O 0.3319(3) 0.3745(3) 0.2093(2) 0.0659(14) Uani 1 1 d . . . . . O15 O 0.2004(3) 0.3755(2) 0.2601(2) 0.0501(11) Uani 1 1 d . . . . . N1 N 0.0466(3) 0.6991(3) 0.0943(2) 0.0456(12) Uani 1 1 d . . . . . N2 N -0.1192(4) 0.7395(3) 0.1255(3) 0.0549(14) Uani 1 1 d . . . . . N3 N 0.0937(3) 0.5761(3) 0.0551(2) 0.0428(11) Uani 1 1 d . . . . . H3 H 0.050890 0.587744 0.081308 0.051 Uiso 1 1 calc R . . . . N4 N -0.0269(3) 0.5024(2) 0.10847(19) 0.0361(10) Uani 1 1 d . . . . . N5 N -0.1156(3) 0.5500(2) 0.2045(2) 0.0404(11) Uani 1 1 d . . . . . H5 H -0.063626 0.553179 0.190129 0.049 Uiso 1 1 calc R . . . . N6 N -0.0119(3) 0.6277(2) 0.2361(2) 0.0378(10) Uani 1 1 d . . . . . N7 N 0.1454(3) 0.5957(2) 0.1950(2) 0.0371(10) Uani 1 1 d . . . . . H7 H 0.105563 0.569511 0.203910 0.044 Uiso 1 1 calc R . . . . N8 N 0.1427(3) 0.4716(2) 0.16438(19) 0.0360(10) Uani 1 1 d . . . . . N9 N 0.0183(3) 0.4036(2) 0.2228(2) 0.0438(11) Uani 1 1 d . . . . . H9 H 0.036032 0.439827 0.231865 0.053 Uiso 1 1 calc R . . . . N10 N -0.0419(3) 0.4738(2) 0.3168(2) 0.0431(11) Uani 1 1 d . . . . . N11 N 0.0621(3) 0.5520(3) 0.3466(2) 0.0477(12) Uani 1 1 d . . . . . H11 H 0.071485 0.517158 0.326018 0.057 Uiso 1 1 calc R . . . . N12 N 0.2047(3) 0.4974(2) 0.2919(2) 0.0410(11) Uani 1 1 d . . . . . C1 C -0.0578(4) 0.7771(3) 0.1440(3) 0.0523(16) Uani 1 1 d . . . . . C2 C -0.0833(5) 0.8305(4) 0.1776(3) 0.064(2) Uani 1 1 d . . . . . H2 H -0.139221 0.840245 0.192194 0.077 Uiso 1 1 calc R . . . . C3 C -0.0249(6) 0.8703(4) 0.1899(4) 0.068(2) Uani 1 1 d . . . . . H3A H -0.041762 0.907182 0.212656 0.082 Uiso 1 1 calc R . . . . C4 C 0.0577(5) 0.8557(4) 0.1687(3) 0.064(2) Uani 1 1 d . . . . . H4 H 0.096306 0.882921 0.177056 0.076 Uiso 1 1 calc R . . . . C5 C 0.0847(5) 0.7997(3) 0.1343(3) 0.0523(16) Uani 1 1 d . . . . . C6 C 0.1688(5) 0.7820(3) 0.1097(3) 0.0539(16) Uani 1 1 d . . . . . C7 C 0.1901(4) 0.7260(3) 0.0778(3) 0.0494(15) Uani 1 1 d . . . . . H7A H 0.244699 0.715004 0.060089 0.059 Uiso 1 1 calc R . . . . C8 C 0.1255(4) 0.6856(3) 0.0729(3) 0.0484(15) Uani 1 1 d . . . . . C9 C 0.0259(4) 0.7568(3) 0.1233(3) 0.0459(14) Uani 1 1 d . . . . . C10 C 0.3105(6) 0.8085(5) 0.0997(5) 0.086(3) Uani 1 1 d . U . . . H10A H 0.321198 0.789036 0.061981 0.103 Uiso 0.758(11) 1 calc R . P A 1 H10B H 0.328804 0.777130 0.125314 0.103 Uiso 0.758(11) 1 calc R . P A 1 H10C H 0.333112 0.806783 0.133328 0.103 Uiso 0.242(11) 1 calc R . P A 2 H10D H 0.314794 0.763953 0.085446 0.103 Uiso 0.242(11) 1 calc R . P A 2 C11 C 0.3562(7) 0.8705(5) 0.0973(6) 0.073(3) Uani 0.758(11) 1 d . U P A 1 H11A H 0.346505 0.887115 0.136377 0.087 Uiso 0.758(11) 1 calc R . P A 1 C12 C 0.3324(9) 0.9220(6) 0.0628(6) 0.088(4) Uani 0.758(11) 1 d . U P A 1 H12A H 0.274949 0.933932 0.077095 0.132 Uiso 0.758(11) 1 calc GR . P A 1 H12B H 0.341528 0.907245 0.024032 0.132 Uiso 0.758(11) 1 calc GR . P A 1 H12C H 0.364552 0.959322 0.064154 0.132 Uiso 0.758(11) 1 calc GR . P A 1 C13 C 0.4449(8) 0.8528(7) 0.0780(7) 0.099(5) Uani 0.758(11) 1 d . U P A 1 H13A H 0.458572 0.845396 0.037508 0.148 Uiso 0.758(11) 1 calc GR . P A 1 H13B H 0.457787 0.813673 0.097354 0.148 Uiso 0.758(11) 1 calc GR . P A 1 H13C H 0.476174 0.887930 0.086617 0.148 Uiso 0.758(11) 1 calc GR . P A 1 C14 C 0.1506(4) 0.6222(3) 0.0401(3) 0.0462(14) Uani 1 1 d . . . . . C15 C 0.0943(3) 0.5123(3) 0.0344(2) 0.0394(12) Uani 1 1 d . . . . . C16 C 0.1527(4) 0.4852(3) -0.0108(3) 0.0465(14) Uani 1 1 d . . . . . H16 H 0.197561 0.508897 -0.029085 0.056 Uiso 1 1 calc R . . . . C17 C 0.1437(4) 0.4213(3) -0.0289(3) 0.0515(16) Uani 1 1 d . . . . . H17 H 0.183571 0.403654 -0.059392 0.062 Uiso 1 1 calc R . . . . C18 C 0.0791(4) 0.3841(3) -0.0038(3) 0.0469(14) Uani 1 1 d . . . . . H18 H 0.074532 0.342264 -0.017150 0.056 Uiso 1 1 calc R . . . . C19 C 0.0195(4) 0.4108(3) 0.0429(2) 0.0397(13) Uani 1 1 d . . . . . C20 C -0.0500(4) 0.3760(3) 0.0719(3) 0.0428(13) Uani 1 1 d . . . . . C21 C -0.1066(4) 0.4058(3) 0.1162(3) 0.0414(13) Uani 1 1 d . . . . . H21 H -0.154097 0.385131 0.134588 0.050 Uiso 1 1 calc R . . . . C22 C -0.0903(3) 0.4684(3) 0.1329(2) 0.0357(12) Uani 1 1 d . . . . . C23 C 0.0269(3) 0.4745(3) 0.0626(2) 0.0366(12) Uani 1 1 d . . . . . C24 C -0.1151(5) 0.2733(3) 0.0896(3) 0.0570(17) Uani 1 1 d . . . . . H24A H -0.168583 0.280910 0.080757 0.068 Uiso 1 1 calc R . . . . H24B H -0.120517 0.284125 0.129440 0.068 Uiso 1 1 calc R . . . . C25 C -0.0865(5) 0.2014(3) 0.0793(3) 0.0570(17) Uani 1 1 d . . . . . H25 H -0.122658 0.175598 0.108659 0.068 Uiso 1 1 calc R . . . . C26 C 0.0013(5) 0.1894(4) 0.0872(4) 0.071(2) Uani 1 1 d . . . . . H26A H 0.005376 0.208303 0.122635 0.107 Uiso 1 1 calc GR . . . . H26B H 0.039455 0.209258 0.056127 0.107 Uiso 1 1 calc GR . . . . H26C H 0.014169 0.143082 0.087745 0.107 Uiso 1 1 calc GR . . . . C27 C -0.0954(7) 0.1780(4) 0.0224(4) 0.078(3) Uani 1 1 d . . . . . H27A H -0.062219 0.203375 -0.007514 0.117 Uiso 1 1 calc GR . . . . H27B H -0.152160 0.183153 0.020494 0.117 Uiso 1 1 calc GR . . . . H27C H -0.077555 0.132623 0.017672 0.117 Uiso 1 1 calc GR . . . . C28 C -0.1488(4) 0.5002(3) 0.1842(3) 0.0406(13) Uani 1 1 d . . . . . C29 C -0.1504(4) 0.5982(3) 0.2451(3) 0.0404(13) Uani 1 1 d . . . . . C30 C -0.2342(4) 0.6082(3) 0.2671(3) 0.0480(15) Uani 1 1 d . . . . . H30 H -0.271097 0.579820 0.258078 0.058 Uiso 1 1 calc R . . . . C31 C -0.2631(4) 0.6620(3) 0.3034(3) 0.0564(18) Uani 1 1 d . . . . . H31 H -0.319418 0.668888 0.318534 0.068 Uiso 1 1 calc R . . . . C32 C -0.2092(4) 0.7045(3) 0.3170(3) 0.0557(17) Uani 1 1 d . . . . . H32 H -0.229424 0.740574 0.340025 0.067 Uiso 1 1 calc R . . . . C33 C -0.1244(4) 0.6935(3) 0.2962(3) 0.0445(14) Uani 1 1 d . . . . . C34 C -0.0646(4) 0.7350(3) 0.3086(3) 0.0440(14) Uani 1 1 d . . . . . C35 C 0.0179(4) 0.7244(3) 0.2829(3) 0.0406(13) Uani 1 1 d . . . . . H35 H 0.057388 0.752205 0.289083 0.049 Uiso 1 1 calc R . . . . C36 C 0.0395(4) 0.6694(3) 0.2470(2) 0.0363(12) Uani 1 1 d . . . . . C37 C -0.0938(4) 0.6402(3) 0.2597(2) 0.0379(12) Uani 1 1 d . . . . . C38 C -0.0430(4) 0.8301(3) 0.3594(3) 0.0499(15) Uani 1 1 d . . . . . H38A H -0.012673 0.851232 0.325084 0.060 Uiso 1 1 calc R . . . . H38B H -0.004020 0.808342 0.378596 0.060 Uiso 1 1 calc R . . . . C39 C -0.0983(4) 0.8799(3) 0.3987(3) 0.0511(16) Uani 1 1 d . . . . . H39 H -0.129460 0.857199 0.432522 0.061 Uiso 1 1 calc R . . . . C40 C -0.1585(5) 0.9141(4) 0.3677(4) 0.076(2) Uani 1 1 d . . . . . H40A H -0.190456 0.881990 0.355165 0.114 Uiso 1 1 calc GR . . . . H40B H -0.128415 0.937576 0.335271 0.114 Uiso 1 1 calc GR . . . . H40C H -0.194708 0.944210 0.393293 0.114 Uiso 1 1 calc GR . . . . C41 C -0.0456(6) 0.9297(4) 0.4175(3) 0.071(2) Uani 1 1 d . . . . . H41A H -0.014505 0.951794 0.384480 0.106 Uiso 1 1 calc GR . . . . H41B H -0.008467 0.907685 0.437362 0.106 Uiso 1 1 calc GR . . . . H41C H -0.080474 0.961112 0.442394 0.106 Uiso 1 1 calc GR . . . . C42 C 0.1293(4) 0.6562(3) 0.2188(2) 0.0363(12) Uani 1 1 d . . . . . C43 C 0.2170(3) 0.5699(3) 0.1582(2) 0.0360(12) Uani 1 1 d . . . . . C44 C 0.2877(4) 0.6030(3) 0.1382(3) 0.0419(13) Uani 1 1 d . . . . . H44 H 0.292777 0.644311 0.152383 0.050 Uiso 1 1 calc R . . . . C45 C 0.3524(4) 0.5742(3) 0.0964(3) 0.0476(14) Uani 1 1 d . . . . . H45 H 0.400309 0.596826 0.083274 0.057 Uiso 1 1 calc R . . . . C46 C 0.3467(4) 0.5137(3) 0.0744(3) 0.0499(15) Uani 1 1 d . . . . . H46 H 0.388782 0.496625 0.045019 0.060 Uiso 1 1 calc R . . . . C47 C 0.2764(4) 0.4774(3) 0.0965(3) 0.0403(13) Uani 1 1 d . . . . . C48 C 0.2119(3) 0.5043(3) 0.1395(2) 0.0349(11) Uani 1 1 d . . . . . C49 C 0.2669(4) 0.4134(3) 0.0766(3) 0.0484(15) Uani 1 1 d . . . . . C50 C 0.1975(4) 0.3801(3) 0.1024(3) 0.0443(14) Uani 1 1 d . . . . . H50 H 0.189849 0.338118 0.090818 0.053 Uiso 1 1 calc R . . . . C51 C 0.1392(4) 0.4117(3) 0.1467(2) 0.0390(12) Uani 1 1 d . . . . . C52 C 0.3188(8) 0.3350(7) -0.0003(6) 0.050(3) Uani 0.62(2) 1 d . . P B 1 H52A H 0.344317 0.341900 -0.040423 0.060 Uiso 0.62(2) 1 calc R . P B 1 H52B H 0.261028 0.327007 0.003288 0.060 Uiso 0.62(2) 1 calc R . P B 1 C53 C 0.3612(8) 0.2771(6) 0.0227(5) 0.047(3) Uani 0.62(2) 1 d . . P B 1 H53 H 0.337946 0.273755 0.063975 0.057 Uiso 0.62(2) 1 calc R . P B 1 C54 C 0.4536(11) 0.2875(11) 0.0127(8) 0.062(4) Uani 0.62(2) 1 d . . P B 1 H54A H 0.461772 0.327259 0.030975 0.092 Uiso 0.62(2) 1 calc GR . P B 1 H54B H 0.477342 0.290551 -0.027606 0.092 Uiso 0.62(2) 1 calc GR . P B 1 H54C H 0.479742 0.251158 0.028448 0.092 Uiso 0.62(2) 1 calc GR . P B 1 C55 C 0.3434(12) 0.2150(7) -0.0057(7) 0.064(4) Uani 0.62(2) 1 d . . P B 1 H55A H 0.367353 0.217070 -0.046037 0.096 Uiso 0.62(2) 1 calc GR . P B 1 H55B H 0.284858 0.211360 0.000645 0.096 Uiso 0.62(2) 1 calc GR . P B 1 H55C H 0.366784 0.177504 0.010381 0.096 Uiso 0.62(2) 1 calc GR . P B 1 C56 C 0.0659(4) 0.3731(3) 0.1760(3) 0.0439(14) Uani 1 1 d . . . . . C57 C -0.0559(4) 0.3841(3) 0.2585(3) 0.0459(14) Uani 1 1 d . . . . . C58 C -0.0976(4) 0.3306(3) 0.2485(3) 0.0532(16) Uani 1 1 d . . . . . H58 H -0.076039 0.303492 0.217317 0.064 Uiso 1 1 calc R . . . . C59 C -0.1735(5) 0.3176(4) 0.2863(3) 0.0599(18) Uani 1 1 d . . . . . H59 H -0.201232 0.281221 0.279573 0.072 Uiso 1 1 calc R . . . . C60 C -0.2074(5) 0.3558(3) 0.3318(4) 0.0590(18) Uani 1 1 d . . . . . H60 H -0.258714 0.346787 0.354897 0.071 Uiso 1 1 calc R . . . . C61 C -0.1646(4) 0.4098(3) 0.3442(3) 0.0483(15) Uani 1 1 d . . . . . C62 C -0.1931(4) 0.4516(3) 0.3924(3) 0.0544(16) Uani 1 1 d . . . . . C63 C -0.1477(4) 0.5029(3) 0.4002(3) 0.0522(16) Uani 1 1 d . . . . . H63 H -0.166877 0.531655 0.430557 0.063 Uiso 1 1 calc R . . . . C64 C -0.0716(4) 0.5114(3) 0.3617(3) 0.0456(14) Uani 1 1 d . . . . . C65 C -0.0880(4) 0.4245(3) 0.3072(3) 0.0434(13) Uani 1 1 d . . . . . C66 C -0.2899(5) 0.4666(4) 0.4820(3) 0.073(2) Uani 1 1 d . . . . . H66A H -0.308640 0.511427 0.476672 0.087 Uiso 0.741(12) 1 calc R . P C 1 H66B H -0.244823 0.466942 0.501116 0.087 Uiso 0.741(12) 1 calc R . P C 1 H66C H -0.241617 0.466238 0.497931 0.087 Uiso 0.259(12) 1 calc R . P C 2 H66D H -0.301753 0.511969 0.473075 0.087 Uiso 0.259(12) 1 calc R . P C 2 C67 C -0.3617(13) 0.4265(10) 0.5171(8) 0.070(5) Uani 0.741(12) 1 d . . P C 1 H67 H -0.406235 0.426395 0.496888 0.083 Uiso 0.741(12) 1 calc R . P C 1 C68 C -0.3321(8) 0.3568(7) 0.5254(5) 0.082(4) Uani 0.741(12) 1 d . . P C 1 H68A H -0.281381 0.356886 0.537616 0.123 Uiso 0.741(12) 1 calc GR . P C 1 H68B H -0.323264 0.333490 0.489995 0.123 Uiso 0.741(12) 1 calc GR . P C 1 H68C H -0.372938 0.335680 0.553963 0.123 Uiso 0.741(12) 1 calc GR . P C 1 C69 C -0.3922(11) 0.4634(10) 0.5738(7) 0.094(5) Uani 0.741(12) 1 d . . P C 1 H69A H -0.418638 0.504576 0.567019 0.141 Uiso 0.741(12) 1 calc GR . P C 1 H69B H -0.346221 0.471134 0.590022 0.141 Uiso 0.741(12) 1 calc GR . P C 1 H69C H -0.430906 0.437616 0.599929 0.141 Uiso 0.741(12) 1 calc GR . P C 1 C70 C -0.0181(4) 0.5631(3) 0.3746(3) 0.0475(14) Uani 1 1 d . . . . . C71 C 0.1312(4) 0.5874(3) 0.3456(3) 0.0433(13) Uani 1 1 d . . . . . C72 C 0.1307(5) 0.6468(3) 0.3719(3) 0.0510(15) Uani 1 1 d . . . . . H72 H 0.082070 0.665507 0.394255 0.061 Uiso 1 1 calc R . . . . C73 C 0.2058(5) 0.6789(4) 0.3644(3) 0.0589(18) Uani 1 1 d . . . . . H73 H 0.205145 0.718923 0.382557 0.071 Uiso 1 1 calc R . . . . C74 C 0.2787(5) 0.6543(3) 0.3321(3) 0.0574(18) Uani 1 1 d . . . . . H74 H 0.326394 0.677492 0.327356 0.069 Uiso 1 1 calc R . . . . C75 C 0.2804(4) 0.5925(3) 0.3057(3) 0.0450(14) Uani 1 1 d . . . . . C76 C 0.3530(4) 0.5625(3) 0.2701(3) 0.0475(14) Uani 1 1 d . . . . . C77 C 0.3496(4) 0.5010(3) 0.2490(3) 0.0453(14) Uani 1 1 d . . . . . H77 H 0.396568 0.479815 0.226786 0.054 Uiso 1 1 calc R . . . . C78 C 0.2740(4) 0.4709(3) 0.2617(3) 0.0433(14) Uani 1 1 d . . . . . C79 C 0.2077(4) 0.5583(3) 0.3135(3) 0.0420(13) Uani 1 1 d . . . . . C80 C 0.2726(4) 0.4015(3) 0.2405(3) 0.0479(15) Uani 1 1 d . . . . . C81 C 0.1961(5) 0.3072(3) 0.2461(4) 0.061(2) Uani 1 1 d . . . . . H81A H 0.142591 0.292161 0.264086 0.092 Uiso 1 1 calc GR . . . . H81B H 0.237502 0.281474 0.259571 0.092 Uiso 1 1 calc GR . . . . H81C H 0.205500 0.302566 0.205414 0.092 Uiso 1 1 calc GR . . . . C82 C 0.4912(5) 0.5737(4) 0.2180(3) 0.0617(18) Uani 1 1 d . . . . . H82A H 0.474282 0.558940 0.184575 0.074 Uiso 1 1 calc R . . . . H82B H 0.517635 0.536674 0.233567 0.074 Uiso 1 1 calc R . . . . C83 C 0.5514(5) 0.6283(4) 0.2014(4) 0.067(2) Uani 1 1 d . . . . . H83 H 0.566146 0.643225 0.236055 0.080 Uiso 1 1 calc R . . . . C84 C 0.6291(5) 0.6015(5) 0.1607(4) 0.083(3) Uani 1 1 d . . . . . H84A H 0.617559 0.592931 0.124281 0.125 Uiso 1 1 calc GR . . . . H84B H 0.648082 0.561522 0.175928 0.125 Uiso 1 1 calc GR . . . . H84C H 0.671012 0.633019 0.155916 0.125 Uiso 1 1 calc GR . . . . C85 C 0.5095(6) 0.6862(4) 0.1762(4) 0.084(3) Uani 1 1 d . . . . . H85A H 0.462792 0.703066 0.204555 0.126 Uiso 1 1 calc GR . . . . H85B H 0.491506 0.671805 0.143587 0.126 Uiso 1 1 calc GR . . . . H85C H 0.547974 0.720102 0.164832 0.126 Uiso 1 1 calc GR . . . . O1A O 0.4029(4) 0.8414(3) 0.6673(3) 0.064(3) Uani 0.741(14) 1 d . . P D 1 O2A O 0.3470(6) 0.7631(4) 0.6348(6) 0.080(3) Uani 0.741(14) 1 d . . P D 1 O3A O 0.7537(3) 0.6706(2) 0.6161(2) 0.0488(10) Uani 1 1 d . . . . . O4A O 0.7266(3) 0.8895(2) 0.51342(19) 0.0503(11) Uani 1 1 d . . . . . O5A O 0.4316(3) 1.1915(2) 0.53821(18) 0.0451(10) Uani 1 1 d . . . . . O6A O 0.2927(3) 1.0570(2) 0.71643(19) 0.0506(11) Uani 1 1 d . . . . . O7A O 0.4286(3) 0.7480(2) 0.86233(19) 0.0523(11) Uani 1 1 d . . . . . O8A O 0.6996(3) 0.8090(2) 0.71782(19) 0.0483(10) Uani 1 1 d . . . . . O9A O 0.8332(3) 1.1110(2) 0.52883(18) 0.0509(11) Uani 1 1 d . . . . . O10A O 0.5510(3) 1.1897(2) 0.6527(2) 0.0516(11) Uani 1 1 d . . . . . O11A O 0.2692(3) 1.0818(2) 0.9370(2) 0.0590(13) Uani 1 1 d . . . . . O12A O 0.5142(3) 0.9128(2) 0.9150(2) 0.0562(12) Uani 1 1 d . . . . . O13A O 0.9682(2) 0.9022(2) 0.7481(2) 0.0485(10) Uani 1 1 d . . . . . O14A O 0.8581(3) 1.1302(2) 0.6976(2) 0.0576(12) Uani 1 1 d . . . . . O15A O 0.7275(3) 1.12989(19) 0.7494(2) 0.0465(10) Uani 1 1 d . . . . . N1A N 0.5675(3) 0.8122(2) 0.6091(2) 0.0388(10) Uani 1 1 d . . . . . N2A N 0.4035(10) 0.7854(12) 0.6543(8) 0.046(5) Uani 0.741(14) 1 d . . P D 1 N3A N 0.6013(3) 0.9318(2) 0.5636(2) 0.0380(10) Uani 1 1 d . . . . . H3AD H 0.561210 0.923457 0.592155 0.046 Uiso 1 1 calc R . . . . N4A N 0.4779(3) 1.0150(2) 0.61487(19) 0.0352(10) Uani 1 1 d . . . . . N5A N 0.4009(3) 0.9848(2) 0.7201(2) 0.0397(11) Uani 1 1 d . . . . . H5A H 0.451535 0.976170 0.702950 0.048 Uiso 1 1 calc R . . . . N6A N 0.5082(3) 0.8968(2) 0.74640(19) 0.0362(10) Uani 1 1 d . . . . . N7A N 0.6630(3) 0.9140(2) 0.6970(2) 0.0366(10) Uani 1 1 d . . . . . H7AA H 0.622655 0.942703 0.706146 0.044 Uiso 1 1 calc R . . . . N8A N 0.6546(3) 1.0367(2) 0.66202(19) 0.0352(10) Uani 1 1 d . . . . . N9A N 0.5330(3) 1.1109(2) 0.7228(2) 0.0401(11) Uani 1 1 d . . . . . H9A H 0.557101 1.075748 0.732413 0.048 Uiso 1 1 calc R . . . . N10A N 0.4937(3) 1.0444(2) 0.8210(2) 0.0386(10) Uani 1 1 d . . . . . N11A N 0.6087(3) 0.9606(2) 0.8433(2) 0.0404(11) Uani 1 1 d . . . . . H11B H 0.613039 0.992833 0.819483 0.048 Uiso 1 1 calc R . . . . N12A N 0.7441(3) 1.0095(2) 0.7834(2) 0.0365(10) Uani 1 1 d . . . . . C1A C 0.4698(4) 0.7373(3) 0.6616(3) 0.0463(14) Uani 1 1 d . . . . . C2A C 0.4504(4) 0.6788(4) 0.6882(3) 0.0546(17) Uani 1 1 d . . . . . H2A H 0.395582 0.669350 0.703080 0.066 Uiso 1 1 calc R . . . . C3A C 0.5137(4) 0.6332(3) 0.6928(3) 0.0558(17) Uani 1 1 d . . . . . H3AE H 0.501163 0.594572 0.713245 0.067 Uiso 1 1 calc R . . . . C4A C 0.5945(4) 0.6451(3) 0.6675(3) 0.0484(15) Uani 1 1 d . . . . . H4A H 0.635991 0.613521 0.669103 0.058 Uiso 1 1 calc R . . . . C5A C 0.6143(4) 0.7048(3) 0.6393(2) 0.0397(12) Uani 1 1 d . . . . . C6A C 0.6972(4) 0.7191(3) 0.6120(3) 0.0415(13) Uani 1 1 d . . . . . C7A C 0.7126(4) 0.7772(3) 0.5836(3) 0.0390(12) Uani 1 1 d . . . . . H7AB H 0.766003 0.787224 0.565029 0.047 Uiso 1 1 calc R . . . . C8A C 0.6456(4) 0.8214(3) 0.5831(2) 0.0382(12) Uani 1 1 d . . . . . C9A C 0.5516(4) 0.7533(3) 0.6363(2) 0.0387(12) Uani 1 1 d . . . . . C10A C 0.8389(4) 0.6785(3) 0.5871(3) 0.0553(17) Uani 1 1 d . . . . . H10E H 0.861968 0.712485 0.605488 0.066 Uiso 1 1 calc R . . . . H10F H 0.842851 0.691049 0.547578 0.066 Uiso 1 1 calc R . . . . C11A C 0.8857(4) 0.6135(3) 0.5902(3) 0.0535(16) Uani 1 1 d . . . . . H11C H 0.878390 0.600388 0.630338 0.064 Uiso 1 1 calc R . . . . C12A C 0.8527(5) 0.5609(4) 0.5585(4) 0.067(2) Uani 1 1 d . . . . . H12D H 0.795759 0.555086 0.576368 0.100 Uiso 1 1 calc GR . . . . H12E H 0.883892 0.520392 0.559682 0.100 Uiso 1 1 calc GR . . . . H12F H 0.857717 0.574228 0.519430 0.100 Uiso 1 1 calc GR . . . . C13A C 0.9774(5) 0.6219(5) 0.5642(5) 0.084(3) Uani 1 1 d . . . . . H13D H 0.984565 0.638204 0.525784 0.126 Uiso 1 1 calc GR . . . . H13E H 1.006981 0.580334 0.563783 0.126 Uiso 1 1 calc GR . . . . H13F H 0.998147 0.652425 0.586658 0.126 Uiso 1 1 calc GR . . . . C14A C 0.6626(4) 0.8839(3) 0.5501(2) 0.0386(12) Uani 1 1 d . . . . . C15A C 0.5952(3) 0.9921(3) 0.5371(2) 0.0321(11) Uani 1 1 d . . . . . C16A C 0.6474(4) 1.0120(3) 0.4874(2) 0.0398(12) Uani 1 1 d . . . . . H16A H 0.692875 0.985314 0.470161 0.048 Uiso 1 1 calc R . . . . C17A C 0.6324(4) 1.0721(3) 0.4626(3) 0.0458(14) Uani 1 1 d . . . . . H17A H 0.668385 1.084608 0.428827 0.055 Uiso 1 1 calc R . . . . C18A C 0.5666(4) 1.1133(3) 0.4862(2) 0.0406(13) Uani 1 1 d . . . . . H18A H 0.557600 1.152957 0.468588 0.049 Uiso 1 1 calc R . . . . C19A C 0.5124(3) 1.0944(3) 0.5379(2) 0.0331(11) Uani 1 1 d . . . . . C20A C 0.4422(4) 1.1351(3) 0.5650(2) 0.0366(12) Uani 1 1 d . . . . . C21A C 0.3917(3) 1.1133(3) 0.6152(2) 0.0355(11) Uani 1 1 d . . . . . H21A H 0.344365 1.137648 0.632990 0.043 Uiso 1 1 calc R . . . . C22A C 0.4133(4) 1.0539(3) 0.6385(2) 0.0372(12) Uani 1 1 d . . . . . C23A C 0.5259(3) 1.0348(3) 0.5642(2) 0.0331(11) Uani 1 1 d . . . . . C24A C 0.3623(4) 1.2351(3) 0.5613(3) 0.0493(15) Uani 1 1 d . . . . . H24C H 0.363056 1.247700 0.599869 0.059 Uiso 1 1 calc R . . . . H24D H 0.311262 1.213745 0.562562 0.059 Uiso 1 1 calc R . . . . C25A C 0.3684(5) 1.2949(3) 0.5228(3) 0.0551(17) Uani 1 1 d . . . . . H25A H 0.379750 1.279743 0.483201 0.066 Uiso 1 1 calc R . . . . C26A C 0.4379(7) 1.3350(5) 0.5289(6) 0.109(4) Uani 1 1 d . . . . . H26D H 0.424540 1.355584 0.565722 0.164 Uiso 1 1 calc GR . . . . H26E H 0.447024 1.367989 0.499539 0.164 Uiso 1 1 calc GR . . . . H26F H 0.486881 1.307209 0.525305 0.164 Uiso 1 1 calc GR . . . . C27A C 0.2865(6) 1.3353(4) 0.5351(4) 0.082(3) Uani 1 1 d . . . . . H27D H 0.242026 1.306879 0.536307 0.124 Uiso 1 1 calc GR . . . . H27E H 0.287457 1.367430 0.505381 0.124 Uiso 1 1 calc GR . . . . H27F H 0.278632 1.357049 0.571187 0.124 Uiso 1 1 calc GR . . . . C28A C 0.3619(4) 1.0326(3) 0.6958(2) 0.0396(12) Uani 1 1 d . . . . . C29A C 0.3718(3) 0.9473(3) 0.7688(2) 0.0374(12) Uani 1 1 d . . . . . C30A C 0.2957(4) 0.9544(3) 0.8052(2) 0.0426(13) Uani 1 1 d . . . . . H30A H 0.259475 0.988779 0.800196 0.051 Uiso 1 1 calc R . . . . C31A C 0.2722(4) 0.9091(3) 0.8507(3) 0.0471(14) Uani 1 1 d . . . . . H31A H 0.221083 0.915258 0.876159 0.056 Uiso 1 1 calc R . . . . C32A C 0.3224(4) 0.8569(3) 0.8581(3) 0.0488(15) Uani 1 1 d . . . . . H32A H 0.304159 0.826253 0.886680 0.059 Uiso 1 1 calc R . . . . C33A C 0.4029(4) 0.8494(3) 0.8219(3) 0.0423(13) Uani 1 1 d . . . . . C34A C 0.4593(4) 0.7956(3) 0.8245(3) 0.0422(13) Uani 1 1 d . . . . . C35A C 0.5389(4) 0.7953(3) 0.7916(2) 0.0394(12) Uani 1 1 d . . . . . H35A H 0.576873 0.761060 0.793637 0.047 Uiso 1 1 calc R . . . . C36A C 0.5603(3) 0.8494(3) 0.7545(2) 0.0357(11) Uani 1 1 d . . . . . C37A C 0.4293(3) 0.8970(3) 0.7796(2) 0.0381(12) Uani 1 1 d . . . . . C38A C 0.4740(4) 0.6858(3) 0.8590(3) 0.0512(15) Uani 1 1 d . . . . . H38C H 0.521550 0.689092 0.875359 0.061 Uiso 1 1 calc R . . . . H38D H 0.493103 0.672058 0.819537 0.061 Uiso 1 1 calc R . . . . C39A C 0.4155(4) 0.6372(3) 0.8926(3) 0.0545(16) Uani 1 1 d . . . . . H39A H 0.392770 0.654863 0.931007 0.065 Uiso 1 1 calc R . . . . C40A C 0.3450(5) 0.6267(5) 0.8651(4) 0.080(3) Uani 1 1 d . . . . . H40D H 0.315160 0.667693 0.863008 0.120 Uiso 1 1 calc GR . . . . H40E H 0.308786 0.596084 0.887521 0.120 Uiso 1 1 calc GR . . . . H40F H 0.366168 0.609646 0.827272 0.120 Uiso 1 1 calc GR . . . . C41A C 0.4621(6) 0.5731(4) 0.8983(4) 0.081(3) Uani 1 1 d . . . . . H41D H 0.477996 0.551878 0.861728 0.122 Uiso 1 1 calc GR . . . . H41E H 0.427388 0.545193 0.925103 0.122 Uiso 1 1 calc GR . . . . H41F H 0.510463 0.581355 0.911607 0.122 Uiso 1 1 calc GR . . . . C42A C 0.6486(4) 0.8540(3) 0.7211(2) 0.0384(12) Uani 1 1 d . . . . . C43A C 0.7339(3) 0.9362(3) 0.6593(2) 0.0339(11) Uani 1 1 d . . . . . C44A C 0.8072(4) 0.9002(3) 0.6402(3) 0.0418(13) Uani 1 1 d . . . . . H44A H 0.814922 0.858611 0.654855 0.050 Uiso 1 1 calc R . . . . C45A C 0.8702(4) 0.9276(3) 0.5981(3) 0.0480(15) Uani 1 1 d . . . . . H45A H 0.919514 0.903255 0.585539 0.058 Uiso 1 1 calc R . . . . C46A C 0.8623(4) 0.9874(3) 0.5752(3) 0.0447(14) Uani 1 1 d . . . . . H46A H 0.905073 1.003201 0.546909 0.054 Uiso 1 1 calc R . . . . C47A C 0.7884(4) 1.0263(3) 0.5944(2) 0.0372(12) Uani 1 1 d . . . . . C48A C 0.7246(3) 1.0010(3) 0.6386(2) 0.0332(11) Uani 1 1 d . . . . . C49A C 0.7739(4) 1.0891(3) 0.5728(2) 0.0414(13) Uani 1 1 d . . . . . C50A C 0.7011(4) 1.1246(3) 0.5964(2) 0.0403(13) Uani 1 1 d . . . . . H50A H 0.689598 1.165805 0.582393 0.048 Uiso 1 1 calc R . . . . C51A C 0.6459(3) 1.0964(3) 0.6417(2) 0.0352(11) Uani 1 1 d . . . . . C52A C 0.8142(5) 1.1705(3) 0.5008(3) 0.0578(18) Uani 1 1 d . . . . . H52C H 0.799956 1.205998 0.528226 0.069 Uiso 1 1 calc R . . . . H52D H 0.767599 1.164733 0.484041 0.069 Uiso 1 1 calc R . . . . C53A C 0.8896(5) 1.1868(4) 0.4544(3) 0.066(2) Uani 1 1 d . . . . . H53A H 0.906858 1.148438 0.429818 0.079 Uiso 1 1 calc R . . . . C54A C 0.9611(5) 1.2042(5) 0.4806(4) 0.082(3) Uani 1 1 d . . . . . H54D H 0.943508 1.239504 0.507231 0.123 Uiso 1 1 calc GR . . . . H54E H 1.006688 1.217289 0.450862 0.123 Uiso 1 1 calc GR . . . . H54F H 0.978018 1.166553 0.500220 0.123 Uiso 1 1 calc GR . . . . C55A C 0.8664(6) 1.2432(4) 0.4186(4) 0.075(2) Uani 1 1 d . . . . . H55D H 0.821554 1.231269 0.402713 0.113 Uiso 1 1 calc GR . . . . H55E H 0.913013 1.252728 0.388259 0.113 Uiso 1 1 calc GR . . . . H55F H 0.849827 1.281246 0.442233 0.113 Uiso 1 1 calc GR . . . . C56A C 0.5706(3) 1.1375(3) 0.6723(3) 0.0387(12) Uani 1 1 d . . . . . C57A C 0.4603(3) 1.1321(3) 0.7622(3) 0.0413(13) Uani 1 1 d . . . . . C58A C 0.4095(4) 1.1842(3) 0.7517(3) 0.0502(15) Uani 1 1 d . . . . . H58A H 0.423345 1.208620 0.718146 0.060 Uiso 1 1 calc R . . . . C59A C 0.3365(4) 1.1989(3) 0.7929(3) 0.0547(17) Uani 1 1 d . . . . . H59A H 0.303231 1.234962 0.786982 0.066 Uiso 1 1 calc R . . . . C60A C 0.3126(4) 1.1623(4) 0.8414(3) 0.0549(17) Uani 1 1 d . . . . . H60A H 0.262580 1.172612 0.867032 0.066 Uiso 1 1 calc R . . . . C61A C 0.3637(4) 1.1088(3) 0.8530(3) 0.0435(13) Uani 1 1 d . . . . . C62A C 0.3433(4) 1.0672(3) 0.9010(3) 0.0492(15) Uani 1 1 d . . . . . C63A C 0.3978(4) 1.0179(3) 0.9096(3) 0.0482(15) Uani 1 1 d . . . . . H63A H 0.385948 0.991449 0.941989 0.058 Uiso 1 1 calc R . . . . C64A C 0.4730(3) 1.0082(3) 0.8677(3) 0.0402(13) Uani 1 1 d . . . . . C65A C 0.4395(3) 1.0935(3) 0.8126(3) 0.0394(12) Uani 1 1 d . . . . . C66A C 0.2434(4) 1.0392(4) 0.9857(3) 0.063(2) Uani 1 1 d . . . . . H66E H 0.275549 1.045981 1.013716 0.075 Uiso 1 1 calc R . . . . H66F H 0.251140 0.993661 0.973971 0.075 Uiso 1 1 calc R . . . . C67A C 0.1532(5) 1.0561(4) 1.0111(4) 0.083(3) Uani 1 1 d . . . . . H67A H 0.146846 1.102430 1.022025 0.100 Uiso 1 1 calc R . . . . C68A C 0.1030(5) 1.0453(5) 0.9687(6) 0.107(4) Uani 1 1 d . . . . . H68D H 0.119718 1.074011 0.936577 0.160 Uiso 1 1 calc GR . . . . H68E H 0.045705 1.054280 0.986228 0.160 Uiso 1 1 calc GR . . . . H68F H 0.111161 1.000578 0.956064 0.160 Uiso 1 1 calc GR . . . . C69A C 0.1239(6) 1.0142(5) 1.0649(5) 0.104(4) Uani 1 1 d . . . . . H69D H 0.130326 0.968640 1.054741 0.157 Uiso 1 1 calc GR . . . . H69E H 0.066907 1.025262 1.081641 0.157 Uiso 1 1 calc GR . . . . H69F H 0.156286 1.022492 1.091921 0.157 Uiso 1 1 calc GR . . . . C70A C 0.5332(4) 0.9547(3) 0.8783(3) 0.0423(13) Uani 1 1 d . . . . . C71A C 0.6807(4) 0.9215(3) 0.8403(2) 0.0394(12) Uani 1 1 d . . . . . C72A C 0.6858(4) 0.8618(3) 0.8662(3) 0.0446(14) Uani 1 1 d . . . . . H72A H 0.639187 0.844394 0.889562 0.054 Uiso 1 1 calc R . . . . C73A C 0.7630(4) 0.8272(3) 0.8567(3) 0.0484(15) Uani 1 1 d . . . . . H73A H 0.766542 0.787228 0.875243 0.058 Uiso 1 1 calc R . . . . C74A C 0.8322(4) 0.8496(3) 0.8217(3) 0.0465(14) Uani 1 1 d . . . . . H74A H 0.881546 0.824595 0.815281 0.056 Uiso 1 1 calc R . . . . C75A C 0.8286(3) 0.9109(3) 0.7952(2) 0.0373(12) Uani 1 1 d . . . . . C76A C 0.8980(3) 0.9406(3) 0.7584(3) 0.0405(13) Uani 1 1 d . . . . . C77A C 0.8893(4) 1.0023(3) 0.7371(3) 0.0406(13) Uani 1 1 d . . . . . H77A H 0.934077 1.022390 0.713931 0.049 Uiso 1 1 calc R . . . . C78A C 0.8105(3) 1.0347(3) 0.7512(2) 0.0378(12) Uani 1 1 d . . . . . C79A C 0.7529(3) 0.9484(3) 0.8050(2) 0.0364(12) Uani 1 1 d . . . . . C80A C 0.8029(4) 1.1031(3) 0.7292(3) 0.0415(13) Uani 1 1 d . . . . . C81A C 0.7163(4) 1.1975(3) 0.7323(4) 0.0560(18) Uani 1 1 d . . . . . H81D H 0.730055 1.200612 0.691368 0.084 Uiso 1 1 calc GR . . . . H81E H 0.751658 1.224397 0.747503 0.084 Uiso 1 1 calc GR . . . . H81F H 0.659910 1.212360 0.746824 0.084 Uiso 1 1 calc GR . . . . C82A C 1.0414(3) 0.9289(3) 0.7123(3) 0.0467(14) Uani 1 1 d . . . . . H82C H 1.053841 0.969172 0.728592 0.056 Uiso 1 1 calc R . . . . H82D H 1.032884 0.938422 0.674416 0.056 Uiso 1 1 calc R . . . . C83A C 1.1120(4) 0.8780(3) 0.7087(3) 0.0510(16) Uani 1 1 d . . . . . H83A H 1.098173 0.837704 0.692187 0.061 Uiso 1 1 calc R . . . . C84A C 1.1889(4) 0.9043(4) 0.6695(4) 0.074(2) Uani 1 1 d . . . . . H84D H 1.180090 0.910401 0.631735 0.112 Uiso 1 1 calc GR . . . . H84E H 1.234772 0.873639 0.668211 0.112 Uiso 1 1 calc GR . . . . H84F H 1.200544 0.945541 0.683847 0.112 Uiso 1 1 calc GR . . . . C85A C 1.1250(5) 0.8629(4) 0.7681(4) 0.071(2) Uani 1 1 d . . . . . H85D H 1.129468 0.903083 0.787066 0.106 Uiso 1 1 calc GR . . . . H85E H 1.174726 0.836087 0.764956 0.106 Uiso 1 1 calc GR . . . . H85F H 1.079025 0.839903 0.789789 0.106 Uiso 1 1 calc GR . . . . O16 O 0.3734(3) 0.5295(4) 0.7239(3) 0.0842(18) Uani 1 1 d . . . . . H16B H 0.325501 0.540606 0.739054 0.126 Uiso 1 1 calc GR . . . . C86 C 0.3791(5) 0.5114(5) 0.6672(4) 0.078(2) Uani 1 1 d . . . . . H86A H 0.396417 0.547745 0.642212 0.118 Uiso 1 1 d R . . . . H86B H 0.326127 0.498695 0.663242 0.118 Uiso 1 1 d R . . . . H86C H 0.418517 0.475145 0.657292 0.118 Uiso 1 1 d R . . . . C0AA C 0.3150(18) 0.3133(11) 0.0268(12) 0.064(7) Uani 0.38(2) 1 d . . P B 2 H0AA H 0.320901 0.289589 0.060929 0.076 Uiso 0.38(2) 1 calc R . P B 2 H0AB H 0.262173 0.304702 0.018841 0.076 Uiso 0.38(2) 1 calc R . P B 2 C1AA C 0.3849(15) 0.2971(12) -0.0231(12) 0.081(9) Uani 0.38(2) 1 d . . P B 2 H1AA H 0.380349 0.326661 -0.054766 0.097 Uiso 0.38(2) 1 calc R . P B 2 C2AA C 0.3708(17) 0.2254(15) -0.0402(15) 0.085(10) Uani 0.38(2) 1 d . . P B 2 H2AA H 0.320082 0.224923 -0.052405 0.127 Uiso 0.38(2) 1 calc GR . P B 2 H2AB H 0.367903 0.196871 -0.007802 0.127 Uiso 0.38(2) 1 calc GR . P B 2 H2AC H 0.415731 0.210715 -0.070827 0.127 Uiso 0.38(2) 1 calc GR . P B 2 C3AA C 0.471(3) 0.300(3) -0.013(2) 0.117(19) Uani 0.38(2) 1 d . . P B 2 H3AA H 0.482210 0.262803 0.008915 0.175 Uiso 0.38(2) 1 calc GR . P B 2 H3AB H 0.473769 0.339580 0.007993 0.175 Uiso 0.38(2) 1 calc GR . P B 2 H3AC H 0.510360 0.301000 -0.048849 0.175 Uiso 0.38(2) 1 calc GR . P B 2 O1B O 0.3491(13) 0.7914(12) 0.7137(10) 0.073(8) Uani 0.259(14) 1 d D . P D 2 O2B O 0.387(2) 0.795(2) 0.6211(15) 0.111(17) Uani 0.259(14) 1 d D . P D 2 N2B N 0.393(3) 0.779(4) 0.6678(11) 0.052(16) Uani 0.259(14) 1 d D . P D 2 O17 O 0.3618(19) 0.7258(15) 0.4406(13) 0.106(11) Uani 0.259(12) 1 d . . P C 2 H17B H 0.372977 0.754223 0.415962 0.158 Uiso 0.259(12) 1 d R . P C 2 C87 C 0.349(3) 0.728(2) 0.501(2) 0.123(19) Uani 0.259(12) 1 d . . P C 2 H87A H 0.316354 0.691998 0.517218 0.184 Uiso 0.259(12) 1 calc GR . P C 2 H87B H 0.320015 0.768561 0.514344 0.184 Uiso 0.259(12) 1 calc GR . P C 2 H87C H 0.400904 0.724896 0.510869 0.184 Uiso 0.259(12) 1 calc GR . P C 2 C4AA C -0.426(2) 0.4594(18) 0.4946(19) 0.086(12) Uani 0.259(12) 1 d . . P C 2 H4AA H -0.428889 0.421130 0.472751 0.129 Uiso 0.259(12) 1 calc GR . P C 2 H4AB H -0.417835 0.496983 0.469791 0.129 Uiso 0.259(12) 1 calc GR . P C 2 H4AC H -0.475582 0.465920 0.523609 0.129 Uiso 0.259(12) 1 calc GR . P C 2 C5AA C -0.351(4) 0.450(3) 0.523(3) 0.070(15) Uani 0.259(12) 1 d . . P C 2 H5AA H -0.343180 0.403503 0.532905 0.084 Uiso 0.259(12) 1 calc R . P C 2 C6AA C -0.375(3) 0.495(2) 0.5847(18) 0.079(13) Uani 0.259(12) 1 d . . P C 2 H6AA H -0.408909 0.532812 0.579526 0.119 Uiso 0.259(12) 1 calc GR . P C 2 H6AB H -0.325133 0.508888 0.593477 0.119 Uiso 0.259(12) 1 calc GR . P C 2 H6AC H -0.404128 0.468784 0.615601 0.119 Uiso 0.259(12) 1 calc GR . P C 2 C8AA C 0.365(3) 0.8438(17) 0.059(2) 0.086(6) Uani 0.242(11) 1 d D U P A 2 H8AA H 0.415733 0.816284 0.052901 0.103 Uiso 0.242(11) 1 calc R . P A 2 C9AA C 0.337(2) 0.8325(18) 0.0069(14) 0.075(10) Uani 0.242(11) 1 d D U P A 2 H9AA H 0.279575 0.845973 0.012847 0.112 Uiso 0.242(11) 1 calc GR . P A 2 H9AB H 0.344037 0.786713 -0.002393 0.112 Uiso 0.242(11) 1 calc GR . P A 2 H9AC H 0.368575 0.857405 -0.023984 0.112 Uiso 0.242(11) 1 calc GR . P A 2 C0BA C 0.395850 0.9131(17) 0.061(2) 0.122(11) Uani 0.242(11) 1 d D U P A 2 H0BA H 0.454621 0.910549 0.056187 0.182 Uiso 0.242(11) 1 calc GR . P A 2 H0BB H 0.370338 0.932839 0.097134 0.182 Uiso 0.242(11) 1 calc GR . P A 2 H0BC H 0.382039 0.939323 0.030743 0.182 Uiso 0.242(11) 1 calc GR . 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 0.114(6) 0.122(6) 0.127(6) 0.054(5) -0.063(5) -0.063(5) O2 0.088(4) 0.079(4) 0.069(4) -0.013(3) -0.033(3) 0.003(3) O3 0.061(3) 0.071(3) 0.091(4) -0.003(3) -0.023(3) -0.025(3) O4 0.039(2) 0.081(3) 0.053(3) -0.001(2) 0.000(2) -0.006(2) O5 0.053(3) 0.043(2) 0.050(3) -0.0125(19) -0.013(2) -0.0010(19) O6 0.038(2) 0.051(3) 0.065(3) -0.016(2) -0.004(2) -0.0110(19) O7 0.048(3) 0.053(3) 0.065(3) -0.029(2) 0.003(2) -0.006(2) O8 0.038(2) 0.041(2) 0.050(2) -0.0113(18) -0.0055(18) -0.0080(17) O9 0.056(3) 0.068(3) 0.076(4) -0.038(3) 0.003(3) 0.009(2) O10 0.059(3) 0.037(2) 0.066(3) -0.008(2) -0.023(2) -0.003(2) O11 0.050(3) 0.072(3) 0.069(3) 0.006(3) 0.005(2) -0.008(2) O12 0.070(3) 0.052(3) 0.055(3) -0.015(2) -0.002(2) -0.004(2) O13 0.054(3) 0.060(3) 0.069(3) 0.002(2) -0.015(2) -0.015(2) O14 0.057(3) 0.060(3) 0.078(4) -0.013(3) -0.010(3) 0.008(2) O15 0.058(3) 0.035(2) 0.060(3) 0.0031(19) -0.019(2) -0.0014(19) N1 0.048(3) 0.049(3) 0.040(3) -0.002(2) -0.010(2) -0.009(2) N2 0.051(3) 0.054(3) 0.057(4) -0.005(3) -0.006(3) 0.005(3) N3 0.038(3) 0.052(3) 0.039(3) -0.002(2) -0.009(2) -0.004(2) N4 0.034(2) 0.040(2) 0.035(2) -0.0069(19) -0.0090(19) 0.0005(19) N5 0.035(2) 0.042(3) 0.043(3) -0.011(2) -0.004(2) -0.004(2) N6 0.035(2) 0.036(2) 0.040(3) -0.0067(19) -0.004(2) 0.0003(19) N7 0.035(2) 0.034(2) 0.039(3) -0.0042(19) -0.002(2) -0.0036(19) N8 0.042(3) 0.034(2) 0.033(2) -0.0012(18) -0.013(2) -0.0007(19) N9 0.048(3) 0.035(2) 0.049(3) -0.005(2) -0.011(2) -0.007(2) N10 0.046(3) 0.039(3) 0.044(3) 0.005(2) -0.011(2) -0.004(2) N11 0.051(3) 0.042(3) 0.048(3) -0.008(2) -0.007(2) -0.003(2) N12 0.047(3) 0.040(3) 0.037(3) 0.003(2) -0.012(2) -0.003(2) C1 0.058(4) 0.053(4) 0.046(4) -0.005(3) -0.011(3) -0.004(3) C2 0.072(5) 0.051(4) 0.066(5) -0.012(3) -0.010(4) 0.000(4) C3 0.089(6) 0.052(4) 0.062(5) -0.009(4) -0.015(4) -0.001(4) C4 0.084(6) 0.052(4) 0.060(4) -0.003(3) -0.026(4) -0.019(4) C5 0.069(5) 0.048(4) 0.045(4) 0.005(3) -0.021(3) -0.009(3) C6 0.062(4) 0.052(4) 0.054(4) 0.008(3) -0.024(3) -0.015(3) C7 0.044(3) 0.057(4) 0.050(4) 0.010(3) -0.016(3) -0.011(3) C8 0.053(4) 0.055(4) 0.042(3) 0.008(3) -0.020(3) -0.014(3) C9 0.053(4) 0.047(3) 0.040(3) 0.000(3) -0.014(3) -0.006(3) C10 0.066(5) 0.076(6) 0.117(7) -0.009(5) -0.023(5) -0.011(4) C11 0.062(6) 0.060(6) 0.086(7) -0.014(5) 0.005(5) -0.014(5) C12 0.089(9) 0.082(8) 0.087(8) 0.013(7) -0.006(7) -0.033(7) C13 0.075(8) 0.085(8) 0.129(11) -0.046(8) -0.003(7) -0.022(6) C14 0.038(3) 0.060(4) 0.042(3) 0.006(3) -0.014(3) -0.002(3) C15 0.034(3) 0.051(3) 0.034(3) -0.002(2) -0.010(2) 0.004(2) C16 0.040(3) 0.059(4) 0.039(3) -0.003(3) -0.008(3) 0.004(3) C17 0.050(4) 0.066(4) 0.037(3) -0.015(3) -0.011(3) 0.018(3) C18 0.051(4) 0.051(4) 0.039(3) -0.009(3) -0.012(3) 0.004(3) C19 0.041(3) 0.046(3) 0.036(3) -0.010(2) -0.018(2) 0.009(2) C20 0.049(3) 0.034(3) 0.050(3) -0.008(2) -0.022(3) 0.003(2) C21 0.041(3) 0.039(3) 0.046(3) -0.007(2) -0.016(3) 0.001(2) C22 0.033(3) 0.036(3) 0.040(3) -0.008(2) -0.013(2) 0.001(2) C23 0.034(3) 0.042(3) 0.035(3) -0.004(2) -0.012(2) 0.006(2) C24 0.054(4) 0.046(4) 0.068(5) -0.007(3) -0.007(3) -0.005(3) C25 0.071(5) 0.049(4) 0.055(4) 0.000(3) -0.020(4) -0.009(3) C26 0.073(5) 0.060(5) 0.082(6) -0.004(4) -0.025(5) 0.008(4) C27 0.127(8) 0.049(4) 0.065(5) -0.012(4) -0.036(5) -0.001(5) C28 0.034(3) 0.038(3) 0.050(3) -0.006(2) -0.009(3) -0.002(2) C29 0.038(3) 0.040(3) 0.040(3) -0.012(2) -0.004(2) 0.001(2) C30 0.038(3) 0.050(4) 0.053(4) -0.010(3) -0.004(3) -0.005(3) C31 0.039(3) 0.057(4) 0.066(4) -0.019(3) 0.004(3) 0.001(3) C32 0.042(4) 0.055(4) 0.063(4) -0.023(3) 0.001(3) 0.001(3) C33 0.040(3) 0.043(3) 0.048(3) -0.012(3) -0.003(3) -0.001(3) C34 0.042(3) 0.043(3) 0.044(3) -0.014(3) -0.003(3) 0.000(3) C35 0.040(3) 0.038(3) 0.042(3) -0.004(2) -0.004(2) -0.007(2) C36 0.041(3) 0.034(3) 0.033(3) -0.005(2) -0.008(2) -0.001(2) C37 0.040(3) 0.038(3) 0.033(3) -0.006(2) -0.003(2) -0.002(2) C38 0.053(4) 0.044(3) 0.053(4) -0.014(3) -0.010(3) -0.004(3) C39 0.055(4) 0.051(4) 0.039(3) -0.010(3) 0.007(3) -0.007(3) C40 0.056(5) 0.073(5) 0.096(7) -0.026(5) -0.014(4) 0.012(4) C41 0.099(7) 0.056(4) 0.054(4) -0.019(3) -0.010(4) -0.007(4) C42 0.040(3) 0.034(3) 0.035(3) -0.002(2) -0.010(2) -0.002(2) C43 0.036(3) 0.039(3) 0.033(3) -0.001(2) -0.008(2) 0.004(2) C44 0.034(3) 0.046(3) 0.044(3) 0.000(3) -0.007(2) -0.001(2) C45 0.034(3) 0.049(4) 0.058(4) 0.001(3) -0.007(3) -0.002(3) C46 0.039(3) 0.058(4) 0.047(4) -0.006(3) -0.003(3) 0.012(3) C47 0.039(3) 0.042(3) 0.041(3) -0.004(2) -0.011(2) 0.007(2) C48 0.035(3) 0.038(3) 0.032(3) 0.001(2) -0.011(2) 0.005(2) C49 0.049(4) 0.048(3) 0.047(3) -0.011(3) -0.011(3) 0.012(3) C50 0.048(3) 0.037(3) 0.050(3) -0.007(3) -0.017(3) 0.006(3) C51 0.045(3) 0.034(3) 0.041(3) -0.001(2) -0.016(3) 0.001(2) C52 0.057(7) 0.047(7) 0.043(7) -0.009(5) -0.006(6) 0.006(5) C53 0.061(7) 0.043(6) 0.033(6) -0.003(4) -0.004(5) 0.004(5) C54 0.045(9) 0.064(9) 0.071(11) -0.034(8) -0.006(8) 0.012(7) C55 0.089(11) 0.055(7) 0.046(8) -0.019(6) -0.010(7) 0.000(7) C56 0.048(3) 0.037(3) 0.050(3) -0.001(3) -0.020(3) 0.000(3) C57 0.053(4) 0.036(3) 0.050(4) 0.007(3) -0.015(3) -0.009(3) C58 0.060(4) 0.041(3) 0.062(4) 0.001(3) -0.020(3) -0.011(3) C59 0.059(4) 0.049(4) 0.074(5) 0.003(3) -0.016(4) -0.016(3) C60 0.049(4) 0.051(4) 0.077(5) 0.015(4) -0.013(4) -0.013(3) C61 0.050(4) 0.043(3) 0.055(4) 0.007(3) -0.017(3) -0.005(3) C62 0.046(4) 0.055(4) 0.057(4) 0.010(3) -0.002(3) -0.003(3) C63 0.050(4) 0.050(4) 0.052(4) 0.002(3) -0.002(3) -0.002(3) C64 0.045(3) 0.040(3) 0.049(4) 0.004(3) -0.008(3) 0.001(3) C65 0.045(3) 0.039(3) 0.047(3) 0.011(3) -0.012(3) -0.007(3) C66 0.064(5) 0.083(6) 0.059(5) 0.009(4) 0.010(4) -0.001(4) C67 0.043(8) 0.104(15) 0.057(8) 0.023(9) 0.000(6) -0.028(9) C68 0.076(8) 0.093(9) 0.073(8) 0.029(7) -0.011(6) -0.012(7) C69 0.074(11) 0.129(17) 0.063(9) -0.005(10) 0.017(8) -0.008(10) C70 0.058(4) 0.044(3) 0.038(3) 0.006(3) -0.008(3) -0.002(3) C71 0.053(4) 0.042(3) 0.036(3) 0.005(2) -0.011(3) -0.009(3) C72 0.063(4) 0.046(3) 0.044(3) -0.007(3) -0.011(3) -0.005(3) C73 0.077(5) 0.052(4) 0.048(4) -0.012(3) -0.011(4) -0.018(4) C74 0.069(5) 0.050(4) 0.058(4) 0.001(3) -0.020(4) -0.020(3) C75 0.054(4) 0.045(3) 0.041(3) 0.004(3) -0.019(3) -0.005(3) C76 0.047(4) 0.051(4) 0.049(4) 0.009(3) -0.019(3) -0.008(3) C77 0.043(3) 0.048(3) 0.047(3) 0.005(3) -0.014(3) 0.002(3) C78 0.053(4) 0.039(3) 0.039(3) 0.010(2) -0.015(3) -0.002(3) C79 0.053(4) 0.037(3) 0.037(3) 0.008(2) -0.012(3) -0.006(3) C80 0.053(4) 0.043(3) 0.049(4) 0.002(3) -0.018(3) 0.004(3) C81 0.074(5) 0.036(3) 0.086(5) 0.003(3) -0.043(4) 0.000(3) C82 0.057(4) 0.059(4) 0.068(5) 0.009(4) -0.015(4) -0.005(3) C83 0.052(4) 0.076(5) 0.072(5) 0.007(4) -0.012(4) -0.015(4) C84 0.064(5) 0.099(7) 0.085(6) 0.022(5) -0.012(5) -0.013(5) C85 0.093(7) 0.061(5) 0.095(7) 0.005(5) -0.016(5) -0.012(5) O1A 0.047(4) 0.057(5) 0.086(6) -0.024(4) -0.012(4) 0.010(3) O2A 0.060(6) 0.059(5) 0.136(10) -0.003(5) -0.052(6) -0.008(4) O3A 0.039(2) 0.048(2) 0.058(3) 0.018(2) -0.013(2) 0.0015(18) O4A 0.046(2) 0.049(2) 0.048(2) 0.0047(19) 0.004(2) 0.0086(19) O5A 0.047(2) 0.041(2) 0.044(2) 0.0037(18) -0.0065(19) 0.0104(18) O6A 0.032(2) 0.066(3) 0.049(3) 0.009(2) -0.0028(19) 0.007(2) O7A 0.053(3) 0.047(2) 0.049(3) 0.017(2) 0.002(2) -0.002(2) O8A 0.043(2) 0.043(2) 0.053(3) 0.0076(19) -0.003(2) 0.0091(19) O9A 0.051(3) 0.050(2) 0.043(2) 0.0068(19) 0.007(2) -0.011(2) O10A 0.044(2) 0.046(2) 0.063(3) 0.010(2) -0.010(2) 0.0037(19) O11A 0.036(2) 0.066(3) 0.064(3) -0.012(2) 0.012(2) 0.002(2) O12A 0.044(3) 0.064(3) 0.052(3) 0.014(2) 0.006(2) -0.002(2) O13A 0.029(2) 0.048(2) 0.062(3) 0.007(2) -0.0004(19) 0.0037(17) O14A 0.045(3) 0.047(3) 0.074(3) 0.011(2) 0.001(2) -0.007(2) O15A 0.040(2) 0.035(2) 0.064(3) 0.0012(19) -0.012(2) -0.0016(17) N1A 0.038(3) 0.040(3) 0.038(2) -0.001(2) -0.009(2) 0.002(2) N2A 0.026(5) 0.058(11) 0.051(6) -0.001(8) -0.001(6) -0.012(6) N3A 0.036(2) 0.038(2) 0.037(2) 0.0010(19) -0.005(2) 0.0005(19) N4A 0.035(2) 0.040(2) 0.029(2) 0.0012(18) -0.0059(19) -0.0006(19) N5A 0.032(2) 0.045(3) 0.039(3) 0.006(2) -0.004(2) -0.001(2) N6A 0.035(2) 0.040(2) 0.032(2) 0.0015(19) -0.0052(19) 0.0010(19) N7A 0.030(2) 0.036(2) 0.040(3) 0.0020(19) -0.0016(19) -0.0007(18) N8A 0.034(2) 0.035(2) 0.035(2) -0.0025(19) -0.0056(19) -0.0022(18) N9A 0.034(2) 0.038(2) 0.044(3) -0.001(2) 0.000(2) 0.0053(19) N10A 0.033(2) 0.042(3) 0.039(3) -0.006(2) -0.005(2) 0.000(2) N11A 0.031(2) 0.046(3) 0.042(3) 0.005(2) -0.003(2) -0.002(2) N12A 0.032(2) 0.037(2) 0.039(3) -0.0005(19) -0.0068(19) 0.0015(19) C1A 0.037(3) 0.051(4) 0.050(4) 0.000(3) -0.009(3) -0.003(3) C2A 0.041(3) 0.060(4) 0.062(4) 0.007(3) -0.009(3) -0.014(3) C3A 0.055(4) 0.051(4) 0.062(4) 0.014(3) -0.013(3) -0.010(3) C4A 0.044(3) 0.049(4) 0.054(4) 0.012(3) -0.017(3) -0.004(3) C5A 0.040(3) 0.046(3) 0.035(3) 0.003(2) -0.013(2) 0.000(2) C6A 0.045(3) 0.040(3) 0.041(3) 0.001(2) -0.013(3) 0.004(2) C7A 0.035(3) 0.040(3) 0.042(3) 0.002(2) -0.010(2) 0.002(2) C8A 0.038(3) 0.038(3) 0.038(3) -0.003(2) -0.008(2) 0.000(2) C9A 0.035(3) 0.045(3) 0.036(3) 0.003(2) -0.008(2) -0.004(2) C10A 0.045(4) 0.050(4) 0.070(5) 0.020(3) -0.015(3) 0.000(3) C11A 0.050(4) 0.053(4) 0.057(4) 0.015(3) -0.016(3) 0.004(3) C12A 0.078(5) 0.054(4) 0.068(5) 0.008(4) -0.022(4) 0.009(4) C13A 0.049(4) 0.080(6) 0.112(8) 0.035(5) -0.004(5) 0.009(4) C14A 0.041(3) 0.039(3) 0.036(3) -0.002(2) -0.010(2) 0.004(2) C15A 0.031(3) 0.034(3) 0.031(3) -0.003(2) -0.009(2) 0.004(2) C16A 0.035(3) 0.039(3) 0.042(3) -0.004(2) -0.004(2) 0.006(2) C17A 0.044(3) 0.048(3) 0.040(3) 0.002(3) 0.001(3) -0.001(3) C18A 0.039(3) 0.043(3) 0.038(3) 0.005(2) -0.008(2) 0.003(2) C19A 0.031(3) 0.036(3) 0.032(3) -0.003(2) -0.008(2) 0.001(2) C20A 0.041(3) 0.037(3) 0.034(3) -0.001(2) -0.012(2) -0.002(2) C21A 0.033(3) 0.041(3) 0.033(3) -0.004(2) -0.009(2) 0.005(2) C22A 0.038(3) 0.043(3) 0.032(3) 0.002(2) -0.010(2) 0.000(2) C23A 0.031(3) 0.039(3) 0.030(3) -0.002(2) -0.007(2) -0.002(2) C24A 0.050(4) 0.048(3) 0.049(4) -0.005(3) -0.013(3) 0.015(3) C25A 0.069(5) 0.046(4) 0.051(4) 0.002(3) -0.018(3) 0.009(3) C26A 0.118(9) 0.063(6) 0.163(12) 0.033(7) -0.061(8) -0.029(6) C27A 0.105(7) 0.067(5) 0.070(5) 0.010(4) -0.019(5) 0.040(5) C28A 0.037(3) 0.047(3) 0.035(3) 0.001(2) -0.008(2) -0.001(2) C29A 0.035(3) 0.044(3) 0.032(3) 0.001(2) -0.008(2) -0.005(2) C30A 0.033(3) 0.055(4) 0.038(3) 0.000(3) -0.004(2) -0.002(3) C31A 0.037(3) 0.057(4) 0.042(3) -0.001(3) 0.001(3) -0.004(3) C32A 0.045(3) 0.049(3) 0.048(4) 0.005(3) 0.000(3) -0.012(3) C33A 0.043(3) 0.042(3) 0.041(3) 0.003(2) -0.007(3) -0.003(3) C34A 0.043(3) 0.043(3) 0.038(3) 0.010(2) -0.006(3) -0.005(3) C35A 0.041(3) 0.039(3) 0.038(3) 0.006(2) -0.008(2) 0.000(2) C36A 0.037(3) 0.039(3) 0.030(3) 0.001(2) -0.005(2) -0.004(2) C37A 0.031(3) 0.047(3) 0.036(3) 0.001(2) -0.005(2) -0.006(2) C38A 0.053(4) 0.051(4) 0.049(4) 0.010(3) -0.011(3) -0.003(3) C39A 0.057(4) 0.053(4) 0.048(4) 0.009(3) -0.002(3) -0.006(3) C40A 0.064(5) 0.095(7) 0.083(6) 0.012(5) -0.017(5) -0.030(5) C41A 0.086(6) 0.050(4) 0.102(7) 0.019(4) -0.013(5) -0.010(4) C42A 0.043(3) 0.038(3) 0.036(3) 0.002(2) -0.012(2) 0.000(2) C43A 0.031(3) 0.040(3) 0.030(3) -0.003(2) -0.003(2) -0.003(2) C44A 0.036(3) 0.042(3) 0.048(3) -0.001(3) -0.011(3) 0.000(2) C45A 0.033(3) 0.050(4) 0.054(4) -0.009(3) 0.003(3) 0.004(3) C46A 0.037(3) 0.051(3) 0.043(3) -0.006(3) -0.001(3) -0.009(3) C47A 0.038(3) 0.041(3) 0.030(3) -0.005(2) -0.003(2) -0.004(2) C48A 0.029(3) 0.035(3) 0.035(3) -0.005(2) -0.005(2) -0.003(2) C49A 0.041(3) 0.043(3) 0.036(3) -0.003(2) 0.001(2) -0.011(2) C50A 0.042(3) 0.040(3) 0.038(3) 0.004(2) -0.007(2) -0.008(2) C51A 0.036(3) 0.035(3) 0.035(3) 0.000(2) -0.007(2) -0.002(2) C52A 0.070(5) 0.049(4) 0.049(4) 0.007(3) -0.002(3) -0.012(3) C53A 0.085(6) 0.050(4) 0.051(4) 0.008(3) 0.007(4) -0.011(4) C54A 0.062(5) 0.076(6) 0.101(7) 0.031(5) -0.005(5) -0.014(4) C55A 0.087(6) 0.074(5) 0.061(5) 0.018(4) -0.009(4) -0.016(5) C56A 0.034(3) 0.038(3) 0.043(3) 0.001(2) -0.007(2) 0.001(2) C57A 0.028(3) 0.045(3) 0.049(3) -0.009(3) -0.005(2) 0.001(2) C58A 0.044(3) 0.042(3) 0.062(4) -0.006(3) -0.009(3) 0.005(3) C59A 0.043(4) 0.054(4) 0.066(4) -0.009(3) -0.012(3) 0.015(3) C60A 0.030(3) 0.064(4) 0.067(4) -0.013(3) -0.005(3) 0.009(3) C61A 0.034(3) 0.050(3) 0.044(3) -0.010(3) -0.004(3) 0.000(3) C62A 0.028(3) 0.063(4) 0.052(4) -0.020(3) 0.002(3) 0.000(3) C63A 0.031(3) 0.061(4) 0.047(3) -0.010(3) 0.002(3) -0.002(3) C64A 0.032(3) 0.044(3) 0.042(3) -0.004(2) -0.002(2) -0.001(2) C65A 0.029(3) 0.043(3) 0.045(3) -0.011(2) -0.004(2) 0.000(2) C66A 0.043(4) 0.073(5) 0.059(4) -0.007(4) 0.014(3) 0.002(3) C67A 0.049(5) 0.069(5) 0.104(7) -0.019(5) 0.038(5) -0.005(4) C68A 0.036(4) 0.101(8) 0.166(12) 0.004(7) 0.011(6) -0.010(5) C69A 0.078(7) 0.101(7) 0.103(8) -0.024(6) 0.045(6) -0.015(6) C70A 0.036(3) 0.051(3) 0.039(3) -0.001(3) -0.006(2) -0.005(3) C71A 0.036(3) 0.043(3) 0.039(3) 0.002(2) -0.008(2) -0.001(2) C72A 0.037(3) 0.048(3) 0.046(3) 0.009(3) -0.004(3) -0.005(3) C73A 0.046(3) 0.042(3) 0.057(4) 0.013(3) -0.013(3) 0.002(3) C74A 0.039(3) 0.048(3) 0.052(4) 0.006(3) -0.012(3) 0.002(3) C75A 0.031(3) 0.037(3) 0.043(3) -0.003(2) -0.008(2) -0.001(2) C76A 0.032(3) 0.043(3) 0.044(3) -0.001(2) -0.005(2) 0.002(2) C77A 0.034(3) 0.040(3) 0.045(3) -0.001(2) -0.004(2) -0.004(2) C78A 0.034(3) 0.040(3) 0.040(3) -0.002(2) -0.008(2) -0.006(2) C79A 0.035(3) 0.042(3) 0.033(3) -0.001(2) -0.009(2) 0.001(2) C80A 0.034(3) 0.039(3) 0.051(3) -0.003(3) -0.008(3) -0.003(2) C81A 0.059(4) 0.030(3) 0.089(5) -0.003(3) -0.035(4) -0.001(3) C82A 0.026(3) 0.050(3) 0.059(4) 0.004(3) 0.000(3) 0.001(2) C83A 0.034(3) 0.050(4) 0.066(4) 0.000(3) -0.008(3) 0.000(3) C84A 0.035(4) 0.079(5) 0.099(7) 0.000(5) 0.002(4) 0.010(4) C85A 0.060(5) 0.081(6) 0.076(5) -0.005(4) -0.028(4) 0.013(4) O16 0.045(3) 0.120(5) 0.083(4) 0.017(4) -0.003(3) -0.021(3) C86 0.057(5) 0.104(7) 0.071(6) 0.003(5) -0.007(4) -0.007(5) C0AA 0.090(18) 0.040(13) 0.053(14) -0.006(10) 0.001(13) -0.019(12) C1AA 0.081(17) 0.064(14) 0.09(2) -0.033(13) 0.006(13) -0.002(12) C2AA 0.068(15) 0.095(19) 0.09(2) -0.064(17) 0.000(14) -0.010(13) C3AA 0.07(2) 0.12(3) 0.14(4) -0.07(3) 0.03(2) -0.006(19) O1B 0.057(14) 0.093(17) 0.071(16) -0.011(12) -0.018(12) 0.001(11) O2B 0.09(3) 0.16(4) 0.077(19) 0.05(2) -0.020(18) 0.04(2) N2B 0.04(2) 0.036(15) 0.06(3) 0.014(19) 0.016(15) -0.006(15) O17 0.11(2) 0.11(2) 0.10(2) 0.036(17) -0.040(18) -0.015(18) C87 0.13(4) 0.08(3) 0.16(5) 0.03(3) -0.05(4) 0.03(3) C4AA 0.050(18) 0.08(2) 0.14(4) -0.01(2) -0.04(2) -0.007(15) C5AA 0.04(2) 0.06(3) 0.11(4) 0.02(2) -0.03(2) -0.021(18) C6AA 0.07(2) 0.10(4) 0.05(2) 0.02(2) 0.011(18) -0.04(2) C8AA 0.079(11) 0.073(11) 0.101(12) -0.010(11) -0.004(11) -0.029(10) C9AA 0.07(2) 0.09(2) 0.066(19) -0.010(17) -0.015(16) -0.018(17) C0BA 0.123(19) 0.110(18) 0.124(19) -0.011(18) -0.010(19) -0.026(18) 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 C6 O3 C10 118.8(7) . . ? C20 O5 C24 117.6(5) . . ? C34 O7 C38 117.9(5) . . ? C49 O9 C52 122.9(8) . . ? C49 O9 C0AA 106.8(10) . . ? C62 O11 C66 117.2(6) . . ? C76 O13 C82 117.2(6) . . ? C80 O15 C81 115.8(6) . . ? C8 N1 C9 116.9(6) . . ? O1 N2 O2 123.5(7) . . ? O1 N2 C1 120.0(7) . . ? O2 N2 C1 116.4(6) . . ? C14 N3 C15 129.5(5) . . ? C22 N4 C23 116.5(5) . . ? C28 N5 C29 131.3(5) . . ? C36 N6 C37 117.2(5) . . ? C42 N7 C43 129.5(5) . . ? C51 N8 C48 116.6(5) . . ? C56 N9 C57 128.9(5) . . ? C64 N10 C65 117.9(6) . . ? C70 N11 C71 130.9(6) . . ? C78 N12 C79 116.9(5) . . ? C2 C1 N2 119.2(7) . . ? C2 C1 C9 123.6(7) . . ? C9 C1 N2 117.1(6) . . ? C1 C2 C3 119.2(8) . . ? C4 C3 C2 120.4(7) . . ? C3 C4 C5 120.7(7) . . ? C4 C5 C6 124.2(7) . . ? C4 C5 C9 119.6(7) . . ? C9 C5 C6 116.2(6) . . ? O3 C6 C5 114.9(7) . . ? O3 C6 C7 124.4(7) . . ? C7 C6 C5 120.6(6) . . ? C6 C7 C8 117.4(7) . . ? N1 C8 C7 125.1(7) . . ? N1 C8 C14 118.2(5) . . ? C7 C8 C14 116.7(6) . . ? N1 C9 C1 120.3(6) . . ? N1 C9 C5 123.5(6) . . ? C1 C9 C5 116.2(6) . . ? O3 C10 C11 108.4(8) . . ? C8AA C10 O3 125(2) . . ? C12 C11 C10 115.7(11) . . ? C12 C11 C13 110.9(11) . . ? C13 C11 C10 107.6(9) . . ? O4 C14 N3 125.1(6) . . ? O4 C14 C8 122.2(6) . . ? N3 C14 C8 112.7(5) . . ? N3 C15 C23 115.3(5) . . ? C16 C15 N3 125.4(6) . . ? C16 C15 C23 119.3(6) . . ? C15 C16 C17 119.5(6) . . ? C18 C17 C16 122.9(6) . . ? C17 C18 C19 118.2(6) . . ? C18 C19 C20 122.5(6) . . ? C18 C19 C23 120.4(6) . . ? C23 C19 C20 117.1(5) . . ? O5 C20 C19 116.9(5) . . ? O5 C20 C21 123.9(6) . . ? C21 C20 C19 119.2(5) . . ? C20 C21 C22 117.8(6) . . ? N4 C22 C21 125.7(5) . . ? N4 C22 C28 115.6(5) . . ? C21 C22 C28 118.7(5) . . ? N4 C23 C15 116.9(5) . . ? N4 C23 C19 123.4(5) . . ? C19 C23 C15 119.6(5) . . ? O5 C24 C25 109.3(6) . . ? C24 C25 C26 110.9(6) . . ? C27 C25 C24 111.9(6) . . ? C27 C25 C26 112.3(7) . . ? O6 C28 N5 126.3(6) . . ? O6 C28 C22 121.5(5) . . ? N5 C28 C22 112.2(5) . . ? N5 C29 C37 115.2(5) . . ? C30 C29 N5 123.8(5) . . ? C30 C29 C37 120.9(5) . . ? C29 C30 C31 119.1(6) . . ? C32 C31 C30 121.0(6) . . ? C31 C32 C33 120.1(6) . . ? C32 C33 C34 123.5(6) . . ? C32 C33 C37 120.0(6) . . ? C37 C33 C34 116.4(5) . . ? O7 C34 C33 113.4(5) . . ? O7 C34 C35 126.1(6) . . ? C35 C34 C33 120.5(5) . . ? C34 C35 C36 116.8(5) . . ? N6 C36 C35 125.6(5) . . ? N6 C36 C42 116.4(5) . . ? C35 C36 C42 117.9(5) . . ? N6 C37 C29 117.8(5) . . ? N6 C37 C33 123.3(5) . . ? C33 C37 C29 118.8(5) . . ? O7 C38 C39 105.5(5) . . ? C38 C39 C40 109.9(6) . . ? C41 C39 C38 109.4(6) . . ? C41 C39 C40 110.2(7) . . ? O8 C42 N7 124.3(5) . . ? O8 C42 C36 122.8(5) . . ? N7 C42 C36 113.0(5) . . ? N7 C43 C48 114.9(5) . . ? C44 C43 N7 125.2(5) . . ? C44 C43 C48 119.9(5) . . ? C43 C44 C45 119.8(6) . . ? C46 C45 C44 121.5(6) . . ? C45 C46 C47 119.6(6) . . ? C46 C47 C49 122.7(6) . . ? C48 C47 C46 119.9(5) . . ? C48 C47 C49 117.4(6) . . ? N8 C48 C43 117.4(5) . . ? N8 C48 C47 123.5(5) . . ? C47 C48 C43 119.0(5) . . ? O9 C49 C47 115.8(6) . . ? O9 C49 C50 125.3(6) . . ? C50 C49 C47 118.9(6) . . ? C49 C50 C51 117.9(5) . . ? N8 C51 C50 125.6(6) . . ? N8 C51 C56 117.6(5) . . ? C50 C51 C56 116.9(5) . . ? O9 C52 C53 107.8(10) . . ? C52 C53 C54 110.1(12) . . ? C52 C53 C55 108.5(10) . . ? C55 C53 C54 112.5(13) . . ? O10 C56 N9 124.7(6) . . ? O10 C56 C51 122.1(6) . . ? N9 C56 C51 113.1(5) . . ? N9 C57 C65 115.4(5) . . ? C58 C57 N9 124.2(6) . . ? C58 C57 C65 120.4(6) . . ? C57 C58 C59 118.9(7) . . ? C60 C59 C58 122.6(7) . . ? C59 C60 C61 119.6(7) . . ? C60 C61 C62 124.2(7) . . ? C60 C61 C65 119.4(6) . . ? C65 C61 C62 116.4(6) . . ? O11 C62 C61 114.2(6) . . ? O11 C62 C63 125.9(7) . . ? C63 C62 C61 119.8(6) . . ? C62 C63 C64 118.7(7) . . ? N10 C64 C63 123.9(6) . . ? N10 C64 C70 117.8(6) . . ? C63 C64 C70 118.1(6) . . ? N10 C65 C57 117.8(6) . . ? N10 C65 C61 123.2(6) . . ? C61 C65 C57 119.0(6) . . ? O11 C66 C67 104.7(10) . . ? C5AA C66 O11 125(3) . . ? C68 C67 C66 110.6(15) . . ? C68 C67 C69 112.6(15) . . ? C69 C67 C66 105.3(13) . . ? O12 C70 N11 124.7(6) . . ? O12 C70 C64 123.7(6) . . ? N11 C70 C64 111.7(5) . . ? N11 C71 C79 115.3(5) . . ? C72 C71 N11 125.2(6) . . ? C72 C71 C79 119.5(6) . . ? C71 C72 C73 118.7(7) . . ? C74 C73 C72 123.3(6) . . ? C73 C74 C75 118.5(7) . . ? C74 C75 C76 123.4(6) . . ? C79 C75 C74 119.9(6) . . ? C79 C75 C76 116.7(6) . . ? O13 C76 C75 115.9(6) . . ? O13 C76 C77 124.9(6) . . ? C77 C76 C75 119.2(6) . . ? C76 C77 C78 118.5(6) . . ? N12 C78 C77 124.9(6) . . ? N12 C78 C80 117.5(6) . . ? C77 C78 C80 117.6(6) . . ? N12 C79 C71 116.5(5) . . ? N12 C79 C75 123.6(6) . . ? C75 C79 C71 119.9(6) . . ? O14 C80 O15 125.4(6) . . ? O14 C80 C78 122.3(6) . . ? O15 C80 C78 112.3(6) . . ? O13 C82 C83 108.7(6) . . ? C82 C83 C85 109.6(7) . . ? C84 C83 C82 109.3(7) . . ? C84 C83 C85 112.9(7) . . ? C6A O3A C10A 118.8(5) . . ? C20A O5A C24A 119.8(5) . . ? C34A O7A C38A 118.3(5) . . ? C49A O9A C52A 117.2(5) . . ? C62A O11A C66A 117.4(6) . . ? C76A O13A C82A 117.5(5) . . ? C80A O15A C81A 114.6(5) . . ? C8A N1A C9A 116.5(5) . . ? O1A N2A O2A 122.0(13) . . ? O1A N2A C1A 122.0(14) . . ? O2A N2A C1A 116.0(18) . . ? C14A N3A C15A 128.4(5) . . ? C22A N4A C23A 117.0(5) . . ? C28A N5A C29A 129.9(5) . . ? C36A N6A C37A 117.9(5) . . ? C42A N7A C43A 129.5(5) . . ? C51A N8A C48A 117.6(5) . . ? C56A N9A C57A 129.6(5) . . ? C64A N10A C65A 117.9(5) . . ? C70A N11A C71A 129.0(5) . . ? C78A N12A C79A 117.3(5) . . ? C2A C1A N2A 120.2(11) . . ? C2A C1A C9A 122.9(6) . . ? C2A C1A N2B 108(3) . . ? C9A C1A N2A 116.8(11) . . ? C9A C1A N2B 129(3) . . ? C1A C2A C3A 119.3(6) . . ? C4A C3A C2A 120.6(6) . . ? C3A C4A C5A 120.0(6) . . ? C4A C5A C6A 121.9(6) . . ? C4A C5A C9A 120.6(6) . . ? C9A C5A C6A 117.5(5) . . ? O3A C6A C5A 114.4(5) . . ? O3A C6A C7A 126.2(6) . . ? C7A C6A C5A 119.4(5) . . ? C6A C7A C8A 118.3(6) . . ? N1A C8A C7A 125.4(5) . . ? N1A C8A C14A 116.7(5) . . ? C7A C8A C14A 117.9(5) . . ? N1A C9A C1A 120.5(5) . . ? N1A C9A C5A 123.0(5) . . ? C1A C9A C5A 116.5(5) . . ? O3A C10A C11A 107.8(5) . . ? C10A C11A C12A 110.2(6) . . ? C10A C11A C13A 109.0(6) . . ? C12A C11A C13A 110.7(7) . . ? O4A C14A N3A 124.2(5) . . ? O4A C14A C8A 121.0(5) . . ? N3A C14A C8A 114.8(5) . . ? N3A C15A C23A 115.5(5) . . ? C16A C15A N3A 125.2(5) . . ? C16A C15A C23A 119.2(5) . . ? C15A C16A C17A 120.3(5) . . ? C18A C17A C16A 122.2(6) . . ? C17A C18A C19A 118.7(5) . . ? C18A C19A C20A 121.8(5) . . ? C23A C19A C18A 120.6(5) . . ? C23A C19A C20A 117.6(5) . . ? O5A C20A C19A 115.5(5) . . ? O5A C20A C21A 125.9(5) . . ? C21A C20A C19A 118.5(5) . . ? C20A C21A C22A 118.5(5) . . ? N4A C22A C21A 124.7(5) . . ? N4A C22A C28A 116.7(5) . . ? C21A C22A C28A 118.6(5) . . ? N4A C23A C15A 117.7(5) . . ? N4A C23A C19A 123.4(5) . . ? C19A C23A C15A 118.9(5) . . ? O5A C24A C25A 107.5(5) . . ? C24A C25A C27A 110.7(6) . . ? C26A C25A C24A 110.8(7) . . ? C26A C25A C27A 111.6(8) . . ? O6A C28A N5A 125.5(5) . . ? O6A C28A C22A 122.3(5) . . ? N5A C28A C22A 112.1(5) . . ? N5A C29A C37A 114.4(5) . . ? C30A C29A N5A 126.1(5) . . ? C30A C29A C37A 119.5(5) . . ? C29A C30A C31A 119.8(6) . . ? C32A C31A C30A 121.7(6) . . ? C31A C32A C33A 119.7(6) . . ? C34A C33A C32A 124.4(6) . . ? C37A C33A C32A 119.0(6) . . ? C37A C33A C34A 116.6(5) . . ? O7A C34A C33A 114.6(5) . . ? O7A C34A C35A 124.8(6) . . ? C35A C34A C33A 120.5(5) . . ? C34A C35A C36A 117.1(5) . . ? N6A C36A C35A 124.5(5) . . ? N6A C36A C42A 116.5(5) . . ? C35A C36A C42A 119.0(5) . . ? N6A C37A C29A 117.6(5) . . ? N6A C37A C33A 122.7(5) . . ? C33A C37A C29A 119.7(5) . . ? O7A C38A C39A 106.7(5) . . ? C40A C39A C38A 111.4(6) . . ? C40A C39A C41A 110.7(7) . . ? C41A C39A C38A 109.8(6) . . ? O8A C42A N7A 125.3(6) . . ? O8A C42A C36A 122.8(5) . . ? N7A C42A C36A 111.9(5) . . ? N7A C43A C48A 114.1(5) . . ? C44A C43A N7A 125.9(5) . . ? C44A C43A C48A 119.9(5) . . ? C43A C44A C45A 118.8(6) . . ? C46A C45A C44A 123.1(6) . . ? C45A C46A C47A 119.7(6) . . ? C46A C47A C48A 118.7(5) . . ? C49A C47A C46A 124.0(5) . . ? C49A C47A C48A 117.4(5) . . ? N8A C48A C43A 118.0(5) . . ? N8A C48A C47A 122.4(5) . . ? C43A C48A C47A 119.6(5) . . ? O9A C49A C47A 116.7(5) . . ? O9A C49A C50A 123.8(6) . . ? C50A C49A C47A 119.5(5) . . ? C49A C50A C51A 117.7(5) . . ? N8A C51A C50A 125.2(5) . . ? N8A C51A C56A 116.5(5) . . ? C50A C51A C56A 118.3(5) . . ? O9A C52A C53A 108.3(6) . . ? C52A C53A C54A 110.9(7) . . ? C55A C53A C52A 108.8(7) . . ? C55A C53A C54A 110.9(7) . . ? O10A C56A N9A 126.1(5) . . ? O10A C56A C51A 121.6(5) . . ? N9A C56A C51A 112.2(5) . . ? N9A C57A C65A 114.9(5) . . ? C58A C57A N9A 123.2(6) . . ? C58A C57A C65A 121.7(6) . . ? C57A C58A C59A 118.2(7) . . ? C60A C59A C58A 122.4(6) . . ? C59A C60A C61A 120.2(6) . . ? C60A C61A C65A 118.8(6) . . ? C62A C61A C60A 124.4(6) . . ? C62A C61A C65A 116.8(6) . . ? O11A C62A C61A 114.8(6) . . ? O11A C62A C63A 124.9(7) . . ? C63A C62A C61A 120.3(6) . . ? C62A C63A C64A 118.3(6) . . ? N10A C64A C63A 123.7(6) . . ? N10A C64A C70A 118.5(5) . . ? C63A C64A C70A 117.8(6) . . ? N10A C65A C57A 118.6(5) . . ? N10A C65A C61A 122.8(6) . . ? C57A C65A C61A 118.6(5) . . ? O11A C66A C67A 107.1(7) . . ? C66A C67A C69A 109.0(8) . . ? C68A C67A C66A 110.8(8) . . ? C68A C67A C69A 110.8(8) . . ? O12A C70A N11A 125.9(6) . . ? O12A C70A C64A 122.5(5) . . ? N11A C70A C64A 111.7(5) . . ? N11A C71A C79A 113.8(5) . . ? C72A C71A N11A 126.0(5) . . ? C72A C71A C79A 120.2(5) . . ? C71A C72A C73A 118.9(6) . . ? C74A C73A C72A 122.8(6) . . ? C73A C74A C75A 119.3(6) . . ? C74A C75A C76A 124.5(5) . . ? C74A C75A C79A 119.8(5) . . ? C79A C75A C76A 115.7(5) . . ? O13A C76A C75A 113.9(5) . . ? O13A C76A C77A 125.9(5) . . ? C77A C76A C75A 120.1(5) . . ? C76A C77A C78A 118.2(5) . . ? N12A C78A C77A 124.5(5) . . ? N12A C78A C80A 118.0(5) . . ? C77A C78A C80A 117.4(5) . . ? N12A C79A C71A 117.0(5) . . ? N12A C79A C75A 124.0(5) . . ? C75A C79A C71A 119.0(5) . . ? O14A C80A O15A 124.7(6) . . ? O14A C80A C78A 123.9(5) . . ? O15A C80A C78A 111.3(5) . . ? O13A C82A C83A 107.7(5) . . ? C82A C83A C84A 108.4(6) . . ? C82A C83A C85A 110.1(6) . . ? C84A C83A C85A 111.5(7) . . ? C1AA C0AA O9 99.8(17) . . ? C0AA C1AA C2AA 105(2) . . ? C0AA C1AA C3AA 116(3) . . ? C3AA C1AA C2AA 110(3) . . ? O1B N2B C1A 122(3) . . ? O1B N2B O2B 130(4) . . ? O2B N2B C1A 108(2) . . ? C66 C5AA C4AA 101(5) . . ? C66 C5AA C6AA 119(3) . . ? C4AA C5AA C6AA 107(5) . . ? C10 C8AA C9AA 103(3) . . ? C10 C8AA C0BA 131(4) . . ? C9AA C8AA C0BA 112(3) . . ? 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 N2 1.184(8) . ? O2 N2 1.210(8) . ? O3 C6 1.357(8) . ? O3 C10 1.441(10) . ? O4 C14 1.225(8) . ? O5 C20 1.357(7) . ? O5 C24 1.444(8) . ? O6 C28 1.231(7) . ? O7 C34 1.354(7) . ? O7 C38 1.443(7) . ? O8 C42 1.230(7) . ? O9 C49 1.348(8) . ? O9 C52 1.426(13) . ? O9 C0AA 1.62(2) . ? O10 C56 1.221(7) . ? O11 C62 1.363(8) . ? O11 C66 1.431(10) . ? O12 C70 1.217(8) . ? O13 C76 1.352(8) . ? O13 C82 1.430(9) . ? O14 C80 1.208(8) . ? O15 C80 1.321(8) . ? O15 C81 1.450(7) . ? N1 C8 1.315(9) . ? N1 C9 1.367(8) . ? N2 C1 1.463(9) . ? N3 C14 1.355(8) . ? N3 C15 1.402(8) . ? N4 C22 1.311(7) . ? N4 C23 1.361(7) . ? N5 C28 1.335(7) . ? N5 C29 1.403(7) . ? N6 C36 1.310(7) . ? N6 C37 1.365(7) . ? N7 C42 1.358(7) . ? N7 C43 1.395(7) . ? N8 C48 1.370(7) . ? N8 C51 1.311(7) . ? N9 C56 1.358(8) . ? N9 C57 1.403(8) . ? N10 C64 1.318(8) . ? N10 C65 1.353(8) . ? N11 C70 1.360(8) . ? N11 C71 1.387(8) . ? N12 C78 1.309(8) . ? N12 C79 1.362(8) . ? C1 C2 1.358(10) . ? C1 C9 1.413(10) . ? C2 C3 1.386(11) . ? C3 C4 1.373(12) . ? C4 C5 1.414(10) . ? C5 C6 1.421(10) . ? C5 C9 1.420(9) . ? C6 C7 1.371(10) . ? C7 C8 1.417(9) . ? C8 C14 1.516(10) . ? C10 C11 1.505(13) . ? C10 C8AA 1.39(4) . ? C11 C12 1.428(18) . ? C11 C13 1.472(16) . ? C15 C16 1.380(8) . ? C15 C23 1.427(8) . ? C16 C17 1.407(9) . ? C17 C18 1.367(10) . ? C18 C19 1.411(8) . ? C19 C20 1.423(9) . ? C19 C23 1.411(8) . ? C20 C21 1.375(9) . ? C21 C22 1.403(8) . ? C22 C28 1.515(8) . ? C24 C25 1.528(9) . ? C25 C26 1.529(11) . ? C25 C27 1.500(10) . ? C29 C30 1.381(8) . ? C29 C37 1.412(8) . ? C30 C31 1.408(9) . ? C31 C32 1.375(9) . ? C32 C33 1.395(9) . ? C33 C34 1.427(8) . ? C33 C37 1.409(8) . ? C34 C35 1.378(8) . ? C35 C36 1.408(8) . ? C36 C42 1.507(8) . ? C38 C39 1.518(8) . ? C39 C40 1.524(11) . ? C39 C41 1.517(10) . ? C43 C44 1.374(8) . ? C43 C48 1.432(8) . ? C44 C45 1.404(9) . ? C45 C46 1.369(9) . ? C46 C47 1.411(9) . ? C47 C48 1.403(8) . ? C47 C49 1.428(9) . ? C49 C50 1.384(9) . ? C50 C51 1.403(8) . ? C51 C56 1.513(9) . ? C52 C53 1.514(18) . ? C53 C54 1.53(2) . ? C53 C55 1.525(17) . ? C57 C58 1.379(9) . ? C57 C65 1.424(9) . ? C58 C59 1.409(10) . ? C59 C60 1.350(11) . ? C60 C61 1.416(9) . ? C61 C62 1.424(10) . ? C61 C65 1.418(9) . ? C62 C63 1.364(10) . ? C63 C64 1.403(9) . ? C64 C70 1.498(9) . ? C66 C67 1.557(17) . ? C66 C5AA 1.30(7) . ? C67 C68 1.51(2) . ? C67 C69 1.54(3) . ? C71 C72 1.377(9) . ? C71 C79 1.435(9) . ? C72 C73 1.416(10) . ? C73 C74 1.359(11) . ? C74 C75 1.417(9) . ? C75 C76 1.427(9) . ? C75 C79 1.404(9) . ? C76 C77 1.369(9) . ? C77 C78 1.399(9) . ? C78 C80 1.517(9) . ? C82 C83 1.524(10) . ? C83 C84 1.514(12) . ? C83 C85 1.534(12) . ? O1A N2A 1.19(2) . ? O2A N2A 1.25(2) . ? O3A C6A 1.352(7) . ? O3A C10A 1.445(8) . ? O4A C14A 1.225(7) . ? O5A C20A 1.335(7) . ? O5A C24A 1.433(7) . ? O6A C28A 1.229(7) . ? O7A C34A 1.358(7) . ? O7A C38A 1.439(8) . ? O8A C42A 1.212(7) . ? O9A C49A 1.356(7) . ? O9A C52A 1.439(8) . ? O10A C56A 1.220(7) . ? O11A C62A 1.356(7) . ? O11A C66A 1.444(9) . ? O12A C70A 1.219(7) . ? O13A C76A 1.353(7) . ? O13A C82A 1.445(7) . ? O14A C80A 1.201(7) . ? O15A C80A 1.332(7) . ? O15A C81A 1.451(7) . ? N1A C8A 1.330(7) . ? N1A C9A 1.367(7) . ? N2A C1A 1.485(17) . ? N3A C14A 1.365(7) . ? N3A C15A 1.389(7) . ? N4A C22A 1.326(7) . ? N4A C23A 1.361(7) . ? N5A C28A 1.349(7) . ? N5A C29A 1.391(7) . ? N6A C36A 1.312(7) . ? N6A C37A 1.370(7) . ? N7A C42A 1.356(7) . ? N7A C43A 1.402(7) . ? N8A C48A 1.353(7) . ? N8A C51A 1.321(7) . ? N9A C56A 1.351(7) . ? N9A C57A 1.406(7) . ? N10A C64A 1.321(8) . ? N10A C65A 1.362(7) . ? N11A C70A 1.351(7) . ? N11A C71A 1.398(7) . ? N12A C78A 1.318(7) . ? N12A C79A 1.358(7) . ? C1A C2A 1.362(9) . ? C1A C9A 1.411(8) . ? C1A N2B 1.47(4) . ? C2A C3A 1.398(10) . ? C3A C4A 1.375(9) . ? C4A C5A 1.403(8) . ? C5A C6A 1.428(8) . ? C5A C9A 1.419(8) . ? C6A C7A 1.366(8) . ? C7A C8A 1.405(8) . ? C8A C14A 1.495(8) . ? C10A C11A 1.517(9) . ? C11A C12A 1.522(11) . ? C11A C13A 1.529(10) . ? C15A C16A 1.374(8) . ? C15A C23A 1.446(7) . ? C16A C17A 1.394(8) . ? C17A C18A 1.366(8) . ? C18A C19A 1.417(8) . ? C19A C20A 1.432(8) . ? C19A C23A 1.395(7) . ? C20A C21A 1.382(8) . ? C21A C22A 1.395(8) . ? C22A C28A 1.514(8) . ? C24A C25A 1.515(9) . ? C25A C26A 1.488(12) . ? C25A C27A 1.531(10) . ? C29A C30A 1.366(8) . ? C29A C37A 1.433(8) . ? C30A C31A 1.418(9) . ? C31A C32A 1.358(9) . ? C32A C33A 1.423(9) . ? C33A C34A 1.422(8) . ? C33A C37A 1.406(8) . ? C34A C35A 1.377(8) . ? C35A C36A 1.415(8) . ? C36A C42A 1.512(8) . ? C38A C39A 1.515(9) . ? C39A C40A 1.505(11) . ? C39A C41A 1.511(11) . ? C43A C44A 1.382(8) . ? C43A C48A 1.420(8) . ? C44A C45A 1.409(9) . ? C45A C46A 1.345(9) . ? C46A C47A 1.419(8) . ? C47A C48A 1.427(7) . ? C47A C49A 1.408(8) . ? C49A C50A 1.389(8) . ? C50A C51A 1.390(8) . ? C51A C56A 1.518(8) . ? C52A C53A 1.520(10) . ? C53A C54A 1.534(12) . ? C53A C55A 1.517(11) . ? C57A C58A 1.385(9) . ? C57A C65A 1.420(9) . ? C58A C59A 1.401(9) . ? C59A C60A 1.366(10) . ? C60A C61A 1.418(9) . ? C61A C62A 1.410(10) . ? C61A C65A 1.427(8) . ? C62A C63A 1.369(9) . ? C63A C64A 1.420(8) . ? C64A C70A 1.508(8) . ? C66A C67A 1.512(10) . ? C67A C68A 1.489(15) . ? C67A C69A 1.535(14) . ? C71A C72A 1.369(8) . ? C71A C79A 1.430(8) . ? C72A C73A 1.412(9) . ? C73A C74A 1.356(9) . ? C74A C75A 1.400(8) . ? C75A C76A 1.438(8) . ? C75A C79A 1.418(8) . ? C76A C77A 1.367(8) . ? C77A C78A 1.412(8) . ? C78A C80A 1.497(8) . ? C82A C83A 1.520(8) . ? C83A C84A 1.521(10) . ? C83A C85A 1.521(10) . ? O16 C86 1.400(10) . ? C0AA C1AA 1.49(4) . ? C1AA C2AA 1.57(3) . ? C1AA C3AA 1.51(5) . ? O1B N2B 1.198(10) . ? O2B N2B 1.199(10) . ? O17 C87 1.41(6) . ? C4AA C5AA 1.57(6) . ? C5AA C6AA 1.71(8) . ? C8AA C9AA 1.46(5) . ? C8AA C0BA 1.539(10) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O16 H16B O6 0.82 2.05 2.780(7) 147.7 2_566 yes O17 H17B O10A 0.82 2.18 2.96(3) 157.8 2_676 yes loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.619(2) 2 0.381(2)