#------------------------------------------------------------------------------ #$Date: 2024-02-04 14:16:12 +0200 (Sun, 04 Feb 2024) $ #$Revision: 289563 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247828.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_7247828 loop_ _publ_author_name 'Huang, Mingqing' 'Huang, Haiyang' 'You, Mengyao' 'Zhang, Xinxin' 'Sun, Longgen' 'Chen, Chao' 'Mei, Zhichao' 'Yang, Ruchun' 'Xiao, Qiang' _publ_section_title ; Direct air-induced arylphosphinoyl radicals for the synthesis of benzo[b]phosphole oxides ; _journal_issue 1 _journal_name_full 'Green Chemistry' _journal_page_first 295 _journal_page_last 299 _journal_paper_doi 10.1039/D3GC03947A _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'C28 H23 O3 P' _chemical_formula_sum 'C28 H23 O3 P' _chemical_formula_weight 438.43 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2023-10-10 _audit_creation_method ; Olex2 1.3 (compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003) ; _audit_update_record ; 2023-10-12 deposited with the CCDC. 2023-12-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 22.937(4) _cell_length_b 8.7952(15) _cell_length_c 11.1318(19) _cell_measurement_reflns_used 4657 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 26.666 _cell_measurement_theta_min 2.550 _cell_volume 2245.7(7) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.3 (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker Smart APEX-II' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0400 _diffrn_reflns_av_unetI/netI 0.0452 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 13137 _diffrn_reflns_point_group_measured_fraction_full 0.979 _diffrn_reflns_point_group_measured_fraction_max 0.949 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.695 _diffrn_reflns_theta_min 2.316 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.150 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6503 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0626 before and 0.0435 after correction. The Ratio of minimum to maximum transmission is 0.8722. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.297 _exptl_crystal_description block _exptl_crystal_F_000 920 _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.273 _refine_diff_density_min -0.229 _refine_diff_density_rms 0.044 _refine_ls_abs_structure_details ; Flack x determined using 1630 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.09(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 291 _refine_ls_number_reflns 5008 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0562 _refine_ls_R_factor_gt 0.0421 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.1740P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0963 _refine_ls_wR_factor_ref 0.1046 _reflns_Friedel_coverage 0.820 _reflns_Friedel_fraction_full 0.957 _reflns_Friedel_fraction_max 0.902 _reflns_number_gt 4171 _reflns_number_total 5008 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; 221109huanhy1_0m.res created by SHELXL-2014/7 TITL 221109huanhy1_0m_a.res in Pca2(1) REM Old TITL 221109HUANHY1_0m in Pca21 #29 REM SHELXT solution in Pca2(1) REM R1 0.109, Rweak 0.015, Alpha 0.002, Orientation as input REM Flack x = 0.093 ( 0.047 ) from Parsons' quotients REM Formula found by SHELXT: C28 O3 P CELL 0.71073 22.9368 8.7952 11.1318 90 90 89.96 ZERR 4 0.0038 0.0015 0.0019 0 0 0.003 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,-Y,+Z SYMM 0.5-X,+Y,0.5+Z SFAC C H O P UNIT 112 92 12 4 L.S. 10 PLAN 1 SIZE 0.03 0.02 0.02 TEMP 23 CONF BOND $H list 4 MORE -1 fmap 2 acta REM REM REM WGHT 0.053900 0.174000 FVAR 0.53936 P1 4 0.637413 0.575906 0.546218 11.00000 0.02930 0.03033 = 0.04930 -0.00345 0.00381 0.00127 O1 3 0.606666 0.686255 0.468222 11.00000 0.04428 0.03802 = 0.06280 0.00161 0.00116 0.00559 O2 3 0.530583 0.005377 0.213563 11.00000 0.06066 0.04764 = 0.07288 -0.00800 -0.01612 -0.01167 O3 3 0.884679 -0.053334 0.358280 11.00000 0.05401 0.05801 = 0.06802 -0.01984 0.00091 0.02079 C9 1 0.636791 0.303711 0.404768 11.00000 0.02862 0.03439 = 0.04401 -0.00299 0.00418 0.00180 C16 1 0.781449 0.256793 0.355265 11.00000 0.04391 0.04190 = 0.03558 -0.00116 -0.00453 0.00490 AFIX 43 H16 2 0.763097 0.316994 0.297909 11.00000 -1.20000 AFIX 0 C12 1 0.563754 0.109534 0.273966 11.00000 0.03892 0.04035 = 0.04536 -0.00512 0.00057 -0.00457 C1 1 0.671673 0.411113 0.477218 11.00000 0.03395 0.03147 = 0.04244 -0.00171 0.00585 0.00322 C3 1 0.747802 0.528710 0.591708 11.00000 0.03462 0.03728 = 0.03863 0.00120 0.00459 -0.00161 C10 1 0.594963 0.359362 0.326532 11.00000 0.03911 0.03322 = 0.05284 0.00077 -0.00183 -0.00019 AFIX 43 H10 2 0.590843 0.464015 0.318068 11.00000 -1.20000 AFIX 0 C14 1 0.640458 0.145385 0.417453 11.00000 0.03714 0.03802 = 0.04500 0.00245 -0.00021 0.00274 AFIX 43 H14 2 0.667588 0.104012 0.470262 11.00000 -1.20000 AFIX 0 C21 1 0.590692 0.494120 0.659084 11.00000 0.03483 0.03087 = 0.05722 -0.00309 0.00876 0.00187 C8 1 0.703654 0.635032 0.617573 11.00000 0.03232 0.03652 = 0.05018 -0.00451 0.00478 -0.00290 C11 1 0.558993 0.264144 0.260342 11.00000 0.03912 0.04447 = 0.05169 0.00047 -0.00792 0.00120 AFIX 43 H11 2 0.531869 0.304783 0.207164 11.00000 -1.20000 AFIX 0 C15 1 0.769666 0.281053 0.475887 11.00000 0.02780 0.03844 = 0.03886 -0.00337 -0.00033 0.00386 C17 1 0.819727 0.145526 0.318560 11.00000 0.05675 0.05016 = 0.03479 -0.00823 0.00379 0.00652 AFIX 43 H17 2 0.827379 0.131967 0.237218 11.00000 -1.20000 AFIX 0 C13 1 0.604540 0.050166 0.352984 11.00000 0.04658 0.02978 = 0.05522 -0.00009 0.00411 0.00029 AFIX 43 H13 2 0.607667 -0.054571 0.362519 11.00000 -1.20000 AFIX 0 C18 1 0.846869 0.053662 0.402976 11.00000 0.03599 0.04260 = 0.05083 -0.01300 -0.00342 0.00445 C2 1 0.728175 0.401826 0.512940 11.00000 0.03396 0.03412 = 0.03694 0.00002 0.00508 0.00352 C7 1 0.714399 0.760336 0.688332 11.00000 0.04480 0.04052 = 0.06955 -0.01474 0.00575 -0.00084 AFIX 43 H7 2 0.684891 0.829974 0.704467 11.00000 -1.20000 AFIX 0 C4 1 0.802871 0.552470 0.637927 11.00000 0.03630 0.05187 = 0.05212 -0.00320 -0.00064 0.00353 AFIX 43 H4 2 0.832935 0.485015 0.620417 11.00000 -1.20000 AFIX 0 C26 1 0.605373 0.486586 0.778824 11.00000 0.04097 0.06676 = 0.06434 0.00292 0.00788 0.00036 AFIX 43 H26 2 0.640019 0.530319 0.805017 11.00000 -1.20000 AFIX 0 C20 1 0.798033 0.189208 0.558733 11.00000 0.06444 0.05811 = 0.03289 -0.00111 0.00162 0.02061 AFIX 43 H20 2 0.791400 0.204659 0.640244 11.00000 -1.20000 AFIX 0 C5 1 0.813102 0.678183 0.710978 11.00000 0.04559 0.06085 = 0.06313 -0.01108 -0.00989 -0.00670 AFIX 43 H5 2 0.849937 0.692595 0.743968 11.00000 -1.20000 AFIX 0 C22 1 0.538390 0.427733 0.621481 11.00000 0.04141 0.05619 = 0.07046 -0.01436 0.01126 -0.01168 AFIX 43 H22 2 0.527368 0.431722 0.541144 11.00000 -1.20000 AFIX 0 C6 1 0.769639 0.781162 0.735032 11.00000 0.05583 0.05132 = 0.07451 -0.02136 -0.00436 -0.00864 AFIX 43 H6 2 0.777408 0.865334 0.782981 11.00000 -1.20000 AFIX 0 C19 1 0.835978 0.075092 0.523231 11.00000 0.05734 0.05274 = 0.04610 -0.00245 -0.00884 0.01997 AFIX 43 H19 2 0.853919 0.013543 0.580246 11.00000 -1.20000 AFIX 0 C24 1 0.518221 0.348180 0.823052 11.00000 0.05874 0.05311 = 0.09847 0.01347 0.03699 0.00217 AFIX 43 H24 2 0.494183 0.298246 0.877524 11.00000 -1.20000 AFIX 0 C27 1 0.485455 0.061104 0.136222 11.00000 0.06198 0.07910 = 0.08137 -0.01269 -0.02511 -0.01137 AFIX 137 H27A 2 0.502616 0.114876 0.070042 11.00000 -1.50000 H27B 2 0.460518 0.128600 0.180460 11.00000 -1.50000 H27C 2 0.462988 -0.022820 0.106334 11.00000 -1.50000 AFIX 0 C23 1 0.503230 0.356080 0.705043 11.00000 0.04881 0.05630 = 0.10235 -0.01388 0.02124 -0.01543 AFIX 43 H23 2 0.468439 0.312178 0.679855 11.00000 -1.20000 AFIX 0 C25 1 0.569163 0.414557 0.861158 11.00000 0.06532 0.09198 = 0.06566 0.02133 0.01884 0.01380 AFIX 43 H25 2 0.579411 0.411305 0.941950 11.00000 -1.20000 AFIX 0 C28 1 0.910299 -0.155899 0.440708 11.00000 0.08485 0.08098 = 0.10488 -0.02948 -0.01847 0.04993 AFIX 137 H28A 2 0.937088 -0.221152 0.399041 11.00000 -1.50000 H28B 2 0.880386 -0.216265 0.477579 11.00000 -1.50000 H28C 2 0.930813 -0.099897 0.501456 11.00000 -1.50000 AFIX 0 HKLF 4 REM 221109huanhy1_0m_a.res in Pca2(1) REM R1 = 0.0421 for 4171 Fo > 4sig(Fo) and 0.0562 for all 5008 data REM 291 parameters refined using 1 restraints END WGHT 0.0539 0.1740 REM Highest difference peak 0.273, deepest hole -0.229, 1-sigma level 0.044 Q1 1 0.6401 0.4675 0.5329 11.00000 0.05 0.27 REM The information below was added by Olex2. REM REM R1 = 0.0421 for 4171 Fo > 4sig(Fo) and 0.0562 for all 13786 data REM 291 parameters refined using n/a restraints REM Highest difference peak 0.27, deepest hole -0.23 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0562 REM R1_gt = 0.0421 REM wR_ref = 0.1046 REM GOOF = 1.044 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 13786 REM Reflections_gt = 4171 REM Parameters = 291 REM Hole = -0.23 REM Peak = 0.27 REM Flack = 0.09(5) ; _cod_data_source_file d3gc03947a3.cif _cod_data_source_block 221109huanhy1_0m _cod_depositor_comments 'Adding full bibliography for 7247828--7247829.cif.' _cod_database_code 7247828 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.997 _shelx_estimated_absorpt_t_min 0.996 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C16(H16), C10(H10), C14(H14), C11(H11), C17(H17), C13(H13), C7(H7), C4(H4), C26(H26), C20(H20), C5(H5), C22(H22), C6(H6), C19(H19), C24(H24), C23(H23), C25(H25) 2.b Idealised Me refined as rotating group: C27(H27a,H27b,H27c), C28(H28a,H28b,H28c) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.63741(3) 0.57591(8) 0.54622(8) 0.03631(18) Uani 1 1 d . . . . . O1 O 0.60667(10) 0.6863(2) 0.4682(2) 0.0484(5) Uani 1 1 d . . . . . O2 O 0.53058(11) 0.0054(3) 0.2136(3) 0.0604(7) Uani 1 1 d . . . . . O3 O 0.88468(11) -0.0533(3) 0.3583(2) 0.0600(7) Uani 1 1 d . . . . . C9 C 0.63679(12) 0.3037(3) 0.4048(3) 0.0357(6) Uani 1 1 d . . . . . C16 C 0.78145(14) 0.2568(3) 0.3553(3) 0.0405(7) Uani 1 1 d . . . . . H16 H 0.7631 0.3170 0.2979 0.049 Uiso 1 1 calc R U . . . C12 C 0.56375(13) 0.1095(3) 0.2740(3) 0.0415(7) Uani 1 1 d . . . . . C1 C 0.67167(12) 0.4111(3) 0.4772(3) 0.0360(6) Uani 1 1 d . . . . . C3 C 0.74780(14) 0.5287(3) 0.5917(3) 0.0368(6) Uani 1 1 d . . . . . C10 C 0.59496(13) 0.3594(3) 0.3265(3) 0.0417(7) Uani 1 1 d . . . . . H10 H 0.5908 0.4640 0.3181 0.050 Uiso 1 1 calc R U . . . C14 C 0.64046(13) 0.1454(3) 0.4175(3) 0.0401(7) Uani 1 1 d . . . . . H14 H 0.6676 0.1040 0.4703 0.048 Uiso 1 1 calc R U . . . C21 C 0.59069(13) 0.4941(3) 0.6591(3) 0.0410(7) Uani 1 1 d . . . . . C8 C 0.70365(13) 0.6350(3) 0.6176(3) 0.0397(7) Uani 1 1 d . . . . . C11 C 0.55899(14) 0.2641(3) 0.2603(3) 0.0451(7) Uani 1 1 d . . . . . H11 H 0.5319 0.3048 0.2072 0.054 Uiso 1 1 calc R U . . . C15 C 0.76967(12) 0.2811(3) 0.4759(3) 0.0350(6) Uani 1 1 d . . . . . C17 C 0.81973(15) 0.1455(4) 0.3186(3) 0.0472(8) Uani 1 1 d . . . . . H17 H 0.8274 0.1320 0.2372 0.057 Uiso 1 1 calc R U . . . C13 C 0.60454(14) 0.0502(3) 0.3530(3) 0.0439(7) Uani 1 1 d . . . . . H13 H 0.6077 -0.0546 0.3625 0.053 Uiso 1 1 calc R U . . . C18 C 0.84687(14) 0.0537(3) 0.4030(3) 0.0431(7) Uani 1 1 d . . . . . C2 C 0.72817(12) 0.4018(3) 0.5129(2) 0.0350(6) Uani 1 1 d . . . . . C7 C 0.71440(15) 0.7603(4) 0.6883(4) 0.0516(9) Uani 1 1 d . . . . . H7 H 0.6849 0.8300 0.7045 0.062 Uiso 1 1 calc R U . . . C4 C 0.80287(14) 0.5525(4) 0.6379(3) 0.0468(8) Uani 1 1 d . . . . . H4 H 0.8329 0.4850 0.6204 0.056 Uiso 1 1 calc R U . . . C26 C 0.60537(16) 0.4866(4) 0.7788(4) 0.0574(9) Uani 1 1 d . . . . . H26 H 0.6400 0.5303 0.8050 0.069 Uiso 1 1 calc R U . . . C20 C 0.79803(16) 0.1892(4) 0.5587(3) 0.0518(8) Uani 1 1 d . . . . . H20 H 0.7914 0.2047 0.6402 0.062 Uiso 1 1 calc R U . . . C5 C 0.81310(16) 0.6782(4) 0.7110(4) 0.0565(9) Uani 1 1 d . . . . . H5 H 0.8499 0.6926 0.7440 0.068 Uiso 1 1 calc R U . . . C22 C 0.53839(15) 0.4277(4) 0.6215(4) 0.0560(9) Uani 1 1 d . . . . . H22 H 0.5274 0.4317 0.5411 0.067 Uiso 1 1 calc R U . . . C6 C 0.76964(17) 0.7812(4) 0.7350(4) 0.0605(10) Uani 1 1 d . . . . . H6 H 0.7774 0.8653 0.7830 0.073 Uiso 1 1 calc R U . . . C19 C 0.83598(16) 0.0751(4) 0.5232(3) 0.0521(9) Uani 1 1 d . . . . . H19 H 0.8539 0.0135 0.5802 0.062 Uiso 1 1 calc R U . . . C24 C 0.51822(19) 0.3482(4) 0.8231(5) 0.0701(12) Uani 1 1 d . . . . . H24 H 0.4942 0.2982 0.8775 0.084 Uiso 1 1 calc R U . . . C27 C 0.48545(19) 0.0611(5) 0.1362(4) 0.0741(12) Uani 1 1 d . . . . . H27A H 0.5026 0.1149 0.0700 0.111 Uiso 1 1 calc R U . . . H27B H 0.4605 0.1286 0.1805 0.111 Uiso 1 1 calc R U . . . H27C H 0.4630 -0.0228 0.1063 0.111 Uiso 1 1 calc R U . . . C23 C 0.50323(17) 0.3561(4) 0.7050(5) 0.0691(11) Uani 1 1 d . . . . . H23 H 0.4684 0.3122 0.6799 0.083 Uiso 1 1 calc R U . . . C25 C 0.5692(2) 0.4146(5) 0.8612(4) 0.0743(13) Uani 1 1 d . . . . . H25 H 0.5794 0.4113 0.9419 0.089 Uiso 1 1 calc R U . . . C28 C 0.9103(2) -0.1559(6) 0.4407(5) 0.0903(16) Uani 1 1 d . . . . . H28A H 0.9371 -0.2212 0.3990 0.135 Uiso 1 1 calc R U . . . H28B H 0.8804 -0.2163 0.4776 0.135 Uiso 1 1 calc R U . . . H28C H 0.9308 -0.0999 0.5015 0.135 Uiso 1 1 calc R U . . . 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 P1 0.0293(3) 0.0303(3) 0.0493(4) -0.0034(4) 0.0038(3) 0.0013(3) O1 0.0443(13) 0.0380(11) 0.0628(14) 0.0016(11) 0.0012(11) 0.0056(10) O2 0.0607(15) 0.0476(13) 0.0729(16) -0.0080(13) -0.0161(13) -0.0117(12) O3 0.0540(15) 0.0580(14) 0.0680(17) -0.0198(13) 0.0009(13) 0.0208(12) C9 0.0286(14) 0.0344(14) 0.0440(16) -0.0030(12) 0.0042(12) 0.0018(11) C16 0.0439(17) 0.0419(16) 0.0356(16) -0.0012(13) -0.0045(13) 0.0049(13) C12 0.0389(16) 0.0403(15) 0.0454(17) -0.0051(13) 0.0006(13) -0.0046(13) C1 0.0339(15) 0.0315(13) 0.0424(16) -0.0017(12) 0.0059(12) 0.0032(11) C3 0.0346(15) 0.0373(13) 0.0386(15) 0.0012(12) 0.0046(11) -0.0016(12) C10 0.0391(16) 0.0332(14) 0.0528(19) 0.0008(14) -0.0018(13) -0.0002(12) C14 0.0371(16) 0.0380(15) 0.0450(17) 0.0025(13) -0.0002(13) 0.0027(13) C21 0.0348(15) 0.0309(13) 0.0572(19) -0.0031(13) 0.0088(14) 0.0019(11) C8 0.0323(14) 0.0365(14) 0.0502(18) -0.0045(14) 0.0048(13) -0.0029(12) C11 0.0391(16) 0.0445(17) 0.0517(19) 0.0005(15) -0.0079(14) 0.0012(14) C15 0.0278(14) 0.0384(14) 0.0389(16) -0.0034(13) -0.0003(11) 0.0039(11) C17 0.057(2) 0.0502(18) 0.0348(17) -0.0082(14) 0.0038(14) 0.0065(15) C13 0.0466(18) 0.0298(13) 0.0552(19) -0.0001(14) 0.0041(15) 0.0003(12) C18 0.0360(16) 0.0426(16) 0.0508(19) -0.0130(14) -0.0034(13) 0.0045(13) C2 0.0340(14) 0.0341(14) 0.0369(16) 0.0000(11) 0.0051(11) 0.0035(11) C7 0.0448(19) 0.0405(16) 0.070(2) -0.0147(16) 0.0058(16) -0.0008(14) C4 0.0363(16) 0.0519(18) 0.052(2) -0.0032(15) -0.0006(14) 0.0035(14) C26 0.0410(18) 0.067(2) 0.064(2) 0.0029(19) 0.0079(17) 0.0004(17) C20 0.064(2) 0.0581(18) 0.0329(16) -0.0011(15) 0.0016(15) 0.0206(16) C5 0.0456(19) 0.061(2) 0.063(2) -0.0111(18) -0.0099(17) -0.0067(17) C22 0.0414(18) 0.0562(19) 0.070(2) -0.0144(18) 0.0113(17) -0.0117(15) C6 0.056(2) 0.051(2) 0.075(3) -0.021(2) -0.0044(19) -0.0086(17) C19 0.057(2) 0.0527(19) 0.046(2) -0.0025(15) -0.0088(15) 0.0200(16) C24 0.059(3) 0.053(2) 0.098(4) 0.013(2) 0.037(2) 0.0022(18) C27 0.062(3) 0.079(3) 0.081(3) -0.013(2) -0.025(2) -0.011(2) C23 0.049(2) 0.056(2) 0.102(3) -0.014(2) 0.021(2) -0.0154(17) C25 0.065(3) 0.092(3) 0.066(3) 0.021(2) 0.019(2) 0.014(2) C28 0.085(3) 0.081(3) 0.105(4) -0.029(3) -0.018(3) 0.050(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 1 0 1570.25 53.24 0 -2 0 932.61 31.61 0 -2 0 930.7 31.62 0 2 0 936.9 31.47 0 3 0 581.61 20.08 0 -3 0 601.9 20.34 0 -3 0 584.13 20.32 0 4 0 13.6 1.14 0 -4 0 11.93 1.31 0 -4 0 14.47 1.37 0 5 0 -0.62 0.74 0 -5 0 0.11 0.96 0 -5 0 0.2 0.88 0 -6 0 88.16 4.43 0 -6 0 94.45 4.57 0 6 0 89.09 3.91 0 -7 0 75.75 4.4 0 -7 0 82.5 4.52 0 -8 0 58.94 4 0 -8 0 65.21 4.05 0 -9 0 2.61 1.91 0 -10 0 7.92 2.63 0 -11 0 44.11 4.58 0 0 1 -0.15 0.1 0 1 -1 -1.13 0.43 0 1 1 -1.41 0.28 0 -2 -1 -1.95 0.52 0 2 -1 -0.95 0.49 0 -2 1 -0.86 0.39 0 -2 1 -1.69 0.49 0 -3 -1 -0.13 0.61 0 -3 -1 -0.58 0.68 0 3 -1 -0.14 0.64 0 -3 1 -0.75 0.67 0 3 1 -0.12 0.45 0 -4 -1 -1.2 0.66 0 -4 -1 -1.44 0.8 0 4 -1 0.73 0.81 0 -4 1 0.44 0.64 0 -4 1 -1.26 0.63 0 4 1 -0.66 0.49 0 -5 -1 0.66 1.02 0 5 -1 -0.94 0.83 0 -5 -1 0 0.97 0 5 1 0.84 0.66 0 -5 1 -0.99 0.88 0 -5 1 -0.41 0.86 0 -6 -1 2.22 1.32 0 6 -1 -0.1 1.08 0 -6 -1 -2.45 1.13 0 -6 1 0.27 0.97 0 -6 1 -0.31 1.2 0 -7 -1 0 1.5 0 -7 -1 -2.54 1.32 0 -7 1 -0.61 1.38 0 -7 1 -0.2 1.2 0 -8 -1 0.35 1.56 0 -8 1 -4.25 1.48 0 -8 1 -0.37 1.59 0 -9 -1 2.05 1.97 0 -9 1 -2.55 1.53 0 -10 -1 2.23 2.3 0 -10 1 -1.64 1.83 0 -11 -1 2.98 2.42 0 -11 1 -0.5 2.15 0 0 2 179.46 6.39 0 1 -2 3466.88 118.53 0 -1 2 3600.02 118.37 0 1 2 3500.52 118.91 0 2 -2 1187.17 41.17 0 -2 -2 1208.31 41.04 0 2 2 1243.96 40.96 0 -2 2 1205.96 41.28 0 -2 2 1226.98 40.95 0 -3 -2 641.64 22.3 0 -3 -2 651.42 22.05 0 3 -2 640.14 22.18 0 -3 2 626.19 22.01 0 3 2 660.9 21.89 0 -3 2 634.84 22.34 0 4 -2 703.01 24.5 0 -4 -2 718.69 24.44 0 -4 -2 694.59 24.67 0 -4 2 717.17 24.77 0 4 2 714.78 24.15 0 -4 2 702.39 24.42 0 -5 -2 426.64 15.6 0 -5 -2 434.64 15.36 0 5 -2 432.26 15.35 0 -5 2 415.51 15.31 0 -5 2 438.4 15.7 0 5 2 431 14.92 0 6 -2 389.88 13.76 0 -6 -2 388.34 14.12 0 -6 -2 367.17 13.82 0 -6 2 380.43 13.82 0 -6 2 354.61 14.07 0 -7 -2 307.76 11.79 0 -7 -2 314.23 12.06 0 -7 2 303.58 11.76 0 -7 2 304.8 12.12 0 -8 -2 352.79 13.86 0 -8 2 359.59 13.96 0 -8 2 348.92 13.62 0 -9 -2 94.84 5.8 0 -9 2 92.78 5.38 0 -9 2 91.72 5.69 0 -10 -2 55.05 4.52 0 -10 2 40.93 4.46 0 -11 -2 34.5 4.06 0 0 3 -0.64 0.55 0 1 -3 -0.9 0.57 0 -1 3 -0.75 0.66 0 1 3 1.91 0.65 0 -2 -3 -0.37 0.6 0 2 -3 -1.18 0.61 0 -2 3 -0.68 0.75 0 2 3 -0.05 0.48 0 -3 -3 -0.87 0.66 0 3 -3 -0.54 0.7 0 -3 -3 -0.81 0.76 0 -3 3 0.27 0.81 0 3 3 -0.47 0.45 0 -3 3 -0.5 0.55 0 -4 -3 1.1 0.86 0 -4 -3 -0.92 0.83 0 4 -3 -0.04 0.99 0 -4 3 1.09 1.05 0 -4 3 0.6 0.65 0 4 3 0.19 0.51 0 -5 -3 -0.8 1.07 0 5 -3 -0.3 1.15 0 -5 -3 -1.74 1.01 0 -5 3 0.41 0.88 0 -5 3 0.05 1.14 0 5 3 0.91 0.63 0 -6 -3 -0.8 1.36 0 -6 -3 -2.44 1.18 0 6 -3 -0.35 1.47 0 -6 3 0.89 1.48 0 -6 3 -0.4 1.02 0 -7 -3 -2.05 1.42 0 7 -3 0.12 1.6 0 -7 -3 -1.72 1.68 0 -7 3 0.41 1.27 0 -7 3 -2.15 1.57 0 -8 -3 1.8 1.81 0 -8 3 -0.92 1.39 0 -8 3 -1.48 1.58 0 -9 -3 0.43 1.88 0 -9 3 1.46 2.08 0 -10 -3 2.83 2.29 0 -11 -3 -0.58 2.39 0 0 4 94.15 3.93 0 1 -4 397.95 14.24 0 1 4 402.4 14.13 0 2 -4 1603.3 54.93 0 -2 -4 1642.74 54.78 0 -2 4 1602.1 55.02 0 2 4 1610.24 54.68 0 3 -4 275.95 10.36 0 -3 -4 281.68 10.09 0 3 4 272.18 9.95 0 -3 4 276.89 10.51 0 -4 -4 232 8.52 0 -4 -4 229.28 8.86 0 4 -4 228.05 8.86 0 -4 4 226.05 8.35 0 -4 4 231.21 9.06 0 4 4 223.28 8.34 0 -5 -4 126.81 5.32 0 5 -4 125.62 5.55 0 -5 -4 125.22 5.68 0 -5 4 130.43 5.98 0 5 4 120.9 4.92 0 -5 4 121.57 5.15 0 -6 -4 233.16 9 0 6 -4 233.52 9.3 0 -6 -4 225.52 9.36 0 -6 4 226.93 9.58 0 -6 4 230.42 8.84 0 -7 -4 120.13 5.93 0 7 -4 111.33 5.72 0 -7 4 119.81 6.09 0 -7 4 114.68 5.43 0 -8 -4 18.12 2.61 0 -8 4 17.22 2.66 0 -9 -4 23.05 3.1 0 -9 4 22.67 3.27 0 -10 -4 107.35 6.55 0 -11 -4 4.46 2.74 0 0 5 0.17 0.73 0 1 -5 -0.11 0.84 0 1 5 -0.21 0.68 0 2 -5 -0.19 0.95 0 2 5 -0.76 0.64 0 -3 -5 0.4 0.97 0 3 -5 0.89 1.12 0 -3 5 -0.97 1.02 0 3 5 0.13 0.74 0 4 -5 -1.56 1.24 0 -4 -5 -1.38 1.08 0 -4 -5 -1.36 1.06 0 4 5 -2.63 0.77 0 -4 5 -1.48 1.33 0 5 -5 0.85 1.4 0 -5 -5 -0.99 1.23 0 -5 -5 -1.13 1.19 0 -5 5 -2.27 1.4 0 -5 5 0.04 0.88 0 -6 -5 0.44 1.53 0 6 -5 -1.56 1.78 0 -6 -5 -0.21 1.4 0 -6 5 -1.08 1.71 0 7 -5 -2.2 1.61 0 -7 -5 -2.44 1.43 0 -7 5 1.18 1.76 0 -8 -5 -1.45 1.77 0 -8 5 -0.04 2.12 0 -9 -5 0.1 2.19 0 -9 5 0.17 2.09 0 -10 -5 1.57 2.28 0 -10 5 1.29 2.33 0 0 6 296.84 11.13 0 1 -6 347.92 12.99 0 1 6 354.1 12.89 0 2 -6 60.24 3.42 0 2 6 60 3.13 0 3 -6 301.58 11.52 0 -3 -6 303.17 11.26 0 3 6 292.69 11.09 0 4 -6 48.11 3.48 0 -4 -6 47.83 3.06 0 -4 -6 45.63 3 0 4 6 44.88 2.78 0 -4 6 44.72 3.38 0 -5 -6 286.06 11.03 0 -5 -6 294.21 11.45 0 5 -6 302.22 11.68 0 -5 6 288.63 11.86 0 6 -6 162.47 7.52 0 -6 -6 155.66 7.3 0 -6 6 167.46 7.91 0 -7 -6 30.12 3.17 0 7 -6 26.61 3.29 0 -7 6 37.99 3.84 0 -8 -6 50.57 4.31 0 -8 6 56.83 5.02 0 -9 -6 19.75 3.15 0 -9 6 25.55 3.78 0 -10 -6 3.82 2.54 0 -10 6 0.58 2.46 0 0 -7 1.59 1.14 0 0 7 -1.18 1.03 0 1 -7 1.79 1.2 0 1 7 -1.09 1.12 0 2 -7 -0.45 1.14 0 2 7 -1.01 1.02 0 -3 -7 1.43 1.49 0 3 -7 -1.97 1.43 0 3 7 -1.56 1.1 0 4 -7 -1.15 1.57 0 -4 -7 -0.06 1.42 0 -4 -7 -1.15 1.24 0 4 7 -1 1.2 0 -5 -7 -3.59 1.4 0 5 -7 -4.11 1.81 0 -5 -7 -1.63 1.6 0 -5 7 0.94 1.94 0 6 -7 -3.05 1.87 0 -6 -7 -1.45 1.55 0 -6 7 0.46 1.77 0 -7 -7 -4.74 1.82 0 7 -7 -3.42 1.9 0 -7 7 -0.99 2.09 0 -8 -7 0.18 1.97 0 8 -7 -1.42 2.44 0 -8 7 1.13 2.41 0 -9 -7 -1.52 2.35 0 -9 7 2.21 2.35 0 -10 -7 2.95 2.64 0 -10 7 -0.06 2.66 0 0 -8 12.72 1.98 0 1 -8 10.69 1.94 0 1 8 12.64 2.06 0 2 -8 123.5 6.06 0 2 8 120.74 5.76 0 3 -8 303.41 12.29 0 -3 -8 296.45 11.88 0 3 8 315 11.83 0 -4 -8 46.51 3.51 0 -4 -8 48.7 3.37 0 4 -8 42.16 3.73 0 4 8 47.2 3.22 0 -5 -8 24.99 2.63 0 -5 -8 25.43 2.85 0 5 -8 22.23 2.98 0 6 -8 143.8 7.32 0 -6 -8 148.33 7.26 0 -7 -8 23.75 3.04 0 7 -8 15.5 3.02 0 8 -8 1.4 2.75 0 -8 -8 7.8 2.7 0 -8 8 6.23 2.61 0 -9 -8 11.75 3.06 0 0 -9 -2.32 1.3 0 -1 -9 -0.41 1.45 0 1 -9 -3.45 1.33 0 2 -9 -5.06 1.43 0 2 9 -0.48 1.32 0 -3 -9 -2.27 1.58 0 3 -9 -1.21 1.57 0 3 9 -1.03 1.2 0 4 -9 1.93 1.95 0 -4 -9 1.51 1.42 0 -4 -9 0 1.61 0 5 -9 -4.09 1.7 0 -5 -9 1.35 1.55 0 -6 -9 -3.73 1.54 0 6 -9 -4.42 1.94 0 -7 -9 -1.6 1.67 0 7 -9 -1.64 2.53 0 -8 -9 -4.26 2.09 0 8 -9 -7.04 2.34 0 0 -10 81.25 4.86 0 1 -10 9.09 2.18 0 -1 -10 10.92 2.09 0 2 -10 10.15 2.39 0 -2 -10 17.16 2.49 0 -3 -10 24.45 2.96 0 3 -10 31.48 3.43 0 3 10 26.44 2.91 0 -4 -10 97.82 5.32 0 4 -10 98.28 5.87 0 -4 -10 90.91 5.37 0 -5 -10 68.35 4.47 0 5 -10 71.76 5.2 0 6 -10 58.14 4.94 0 -6 -10 63.98 4.78 0 -7 -10 4.76 2.23 0 7 -10 0.73 2.89 0 -8 -10 12.6 2.89 0 8 -10 6.98 3.26 0 0 -11 -0.43 1.65 0 1 -11 -0.96 1.75 0 -1 -11 1.85 1.82 0 -2 -11 2.54 1.93 0 2 -11 0.26 2.01 0 -3 -11 -1.46 1.89 0 -3 -11 1.08 1.68 0 3 -11 -0.61 1.92 0 4 -11 -1.61 1.87 0 -4 -11 -1.99 1.53 0 -5 -11 0.59 1.83 0 5 -11 -0.52 2.21 0 6 -11 -5.26 2.24 0 -6 -11 -0.32 1.78 0 7 -11 -1.05 3.2 0 -7 -11 -0.06 1.98 0 0 -12 23.08 3.25 0 1 -12 18.5 3.15 0 -1 -12 20.55 3.07 0 2 -12 20.52 3.28 0 -2 -12 15.97 2.92 0 3 -12 5.86 2.58 0 -3 -12 4.29 2.09 0 -3 -12 4.59 2.27 0 4 -12 2.09 2.35 0 5 -12 13.97 3.27 0 -5 -12 10.55 3.15 0 -6 -12 27.36 3.52 0 0 -13 -3.2 2.33 0 -1 -13 -0.92 2.3 0 1 -13 -1.45 2.27 0 2 -13 -1.66 2.21 0 -2 -13 0.72 2.21 0 3 -13 0.73 2.49 0 0 -14 55.55 5.31 0 -1 -14 5.23 2.54 0 1 -14 8.13 3.76 0 -2 -14 10.63 2.93 1 -11 0 12.52 2.93 1 -10 0 46.89 4.24 1 -9 0 7.53 2.18 1 -8 0 107.06 5.68 1 -7 0 46.93 3.26 1 -7 0 46.51 3.32 -1 6 0 -0.48 0.99 1 -6 0 0 1.08 1 -6 0 0.9 1.22 1 -5 0 45.26 2.74 1 -5 0 51.71 2.85 -1 5 0 47.76 2.49 1 -4 0 233.03 8.65 -1 4 0 233.21 8.39 1 -4 0 233.05 8.59 -1 3 0 31.88 1.62 1 -3 0 23.4 1.64 1 -2 0 959.02 32.64 -1 2 0 968.15 32.54 -1 1 0 395.94 13.53 1 1 0 351.39 11.93 1 2 0 959.63 32.54 -1 -2 0 976.96 32.75 -1 -2 0 965.09 32.8 1 3 0 23.63 1.29 -1 -3 0 20.53 1.51 -1 -3 0 24.99 1.68 1 4 0 225.93 8.12 -1 -4 0 231.37 8.61 -1 -4 0 230.86 8.51 -1 -5 0 47.79 2.94 1 5 0 53.01 2.44 -1 -5 0 48.8 2.79 1 6 0 0.26 1.15 -1 -6 0 0.11 1.28 -1 -6 0 0.7 1.18 -1 -7 0 43.15 3.37 -1 -7 0 51.46 3.59 -1 -8 0 111.05 5.56 -1 -8 0 104.43 5.57 -1 -9 0 3.88 2 -1 -10 0 57.96 4.79 -1 -11 0 9.29 2.98 1 -11 -1 4.38 2.89 1 -11 1 6.91 2.79 1 -10 -1 11.55 2.6 1 -10 1 12.76 2.76 1 -9 -1 38.23 3.55 1 -9 1 32.8 3.46 1 -8 -1 26.93 2.85 1 -8 1 20.06 2.53 1 -8 1 17.44 2.4 1 -7 -1 9.1 2.07 1 -7 -1 6.34 1.73 1 -7 1 10.31 1.93 1 -7 1 7.31 1.77 -1 6 -1 7.57 1.51 1 -6 -1 6.02 1.57 1 -6 -1 7.41 1.44 1 -6 1 4.79 1.29 1 -6 1 4.59 1.42 -1 6 1 7.87 1.12 -1 5 -1 179.62 6.72 1 -5 -1 166.89 6.76 1 -5 -1 178.27 6.97 1 -5 1 173.95 6.86 -1 5 1 168.09 6.43 1 -4 -1 185.53 6.88 1 -4 -1 186.72 7.06 -1 4 -1 187.32 6.85 -1 4 1 179.59 6.64 1 -4 1 174.27 6.9 1 -3 -1 18.85 1.34 -1 3 -1 22.06 1.5 1 -3 -1 17.2 1.39 1 -3 1 18.39 1.27 -1 3 1 17.94 1.2 1 -3 1 16.78 1.38 1 -2 -1 2146.18 70.87 -1 2 -1 2093.33 70.8 1 -2 1 2068.06 70.82 -1 2 1 2131.1 70.99 1 -2 1 2084.68 70.75 -1 1 -1 122.7 4.53 -1 1 1 125.58 4.44 -1 0 -1 -4.82 0.15 -1 0 1 -4.6 0.16 -1 -1 1 103.54 3.78 1 1 1 102.67 3.61 1 2 -1 2103.89 70.37 -1 -2 -1 2175.94 70.44 1 2 1 2058.7 70.47 -1 -2 1 2092.19 70.51 -1 -2 1 2037.92 70.54 1 3 -1 16.4 1.24 -1 -3 -1 20.79 1.57 -1 -3 -1 17.05 1.41 1 3 1 19.76 1 -1 -3 1 24.41 1.37 -1 -3 1 18.33 1.58 -1 -4 -1 183.38 6.96 1 4 -1 182.03 6.73 -1 -4 -1 184.25 7.03 -1 -4 1 179.98 7.1 1 4 1 178.75 6.43 -1 -4 1 182.75 6.85 1 5 -1 167.53 6.64 -1 -5 -1 177.01 7.05 -1 -5 -1 179.96 7.06 -1 -5 1 180.26 6.91 1 5 1 171.63 6.34 -1 -5 1 181.44 7.13 -1 -6 -1 6.69 1.64 1 6 -1 7.34 1.36 -1 -6 -1 7.38 1.43 -1 -6 1 5.82 1.48 -1 -6 1 6.74 1.41 -1 -7 -1 11.75 1.94 -1 -7 -1 7.53 1.89 -1 -7 1 13.29 2.16 -1 -7 1 10.78 1.76 -1 -8 -1 21 2.72 -1 -8 -1 23.37 2.67 -1 -8 1 27.56 2.96 -1 -8 1 18.42 2.42 -1 -9 -1 29.1 3.4 -1 -9 1 31.95 3.53 -1 -9 1 32.56 3.19 -1 -10 -1 17.49 2.99 -1 -10 1 11.73 2.7 -1 -11 -1 12.79 3.08 -1 -11 1 1 4.38 1 -11 -2 15.87 3.25 1 -10 -2 9.04 2.6 1 -10 2 1.94 2.02 1 -9 -2 23.51 3.23 1 -9 2 24.25 3 1 -8 -2 5.47 1.94 1 -8 2 4.31 1.84 1 -8 2 3.7 1.83 1 -7 -2 9.91 2.82 1 -7 -2 11.28 2.06 -1 7 -2 8.88 1.93 1 -7 2 12.49 1.86 1 -7 2 17.06 2.28 -1 6 -2 151.91 6.55 1 -6 -2 160.91 6.9 1 -6 -2 157.56 6.51 1 -6 2 156.07 6.84 1 -6 2 166.79 6.63 1 -5 -2 104.33 4.7 -1 5 -2 102.99 4.57 1 -5 -2 97.74 4.37 -1 5 2 99.9 4.06 1 -5 2 104.35 4.73 1 -5 2 101.58 4.47 -1 4 -2 81.01 3.6 1 -4 -2 76.75 3.35 1 -4 -2 77.22 3.6 -1 4 2 74.85 3.14 1 -4 2 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1.58 -10 4 -8 68.35 5.04 10 -4 -8 71.37 4.08 -10 4 8 71.77 4.52 -10 3 -8 122.47 6.62 -10 3 8 130.27 6.43 -10 2 -8 122.96 6.55 -10 2 8 123.51 6.26 -10 1 -8 40.14 3.59 -10 1 8 48.38 3.64 -10 0 -8 168.31 7.52 -10 0 8 169.12 7.8 -10 -1 -8 39.94 3.47 -10 -1 -8 45.73 4.09 -10 -1 8 47.47 3.76 -10 -1 8 46.09 3.64 -10 -2 -8 122.58 6.48 -10 -2 -8 122.87 5.82 -10 -2 8 122.2 6.29 -10 -2 8 128.59 6.5 -10 -3 -8 124.39 6.56 -10 -3 8 134.44 6.88 -10 -3 8 124.47 6.39 -10 -4 -8 74.68 5.2 -10 -4 8 67.2 4.75 -10 -4 8 77.17 5.18 -10 -5 -8 -0.09 2.33 10 5 -8 6.71 2.2 -10 -5 8 0.48 2.02 10 6 -8 28.25 3.29 -10 -6 -8 20.93 3.56 -10 -6 8 21.55 3.51 -10 -7 -8 10.75 2.95 -10 -7 8 18.12 3.77 -10 -8 -8 17.42 3.89 -10 -8 8 16.4 3.8 10 -8 -9 2.05 2.24 10 -7 -9 44.67 4.25 -10 7 -9 44.18 5.17 -10 6 -9 47.74 5.09 10 -6 -9 44.74 4.04 10 -5 -9 7.18 2.12 -10 5 -9 4.69 2.77 -10 5 9 9.12 2.18 -10 4 -9 6.62 2.63 -10 4 9 8.07 2.06 -10 3 -9 21.04 3.33 -10 3 9 19.19 2.73 -10 2 -9 6.89 2.29 -10 2 9 5.09 2.15 -10 1 -9 16.7 2.67 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-24 0 6 1.38 2.19 -24 -1 -6 16.5 3.45 -24 -1 6 9.26 2.79 -24 -2 -6 6.34 3.2 -24 -2 6 8.89 2.78 -24 -3 -6 3.93 2.87 -24 -4 -6 -1.55 3.29 -24 -4 6 7.47 2.69 -24 -5 6 33.42 4.61 -24 3 -7 1.96 2.82 -24 2 -7 9.19 2.8 -24 2 7 11.88 3.05 -24 1 -7 9.28 2.67 -24 1 -7 15.45 2.91 -24 1 7 6.13 2.58 -24 0 -7 75.84 6.07 -24 0 7 84.09 6.24 -24 -1 -7 10.89 3.27 -24 -1 7 9.94 2.84 -24 -2 -7 11.9 3.59 -24 -2 7 9.87 3.02 -24 -3 -7 -2.62 2.67 -24 -3 7 0.09 2.41 -24 -4 -7 -2.55 3.41 -24 2 -8 12.83 3.36 -24 1 -8 7.96 2.76 -24 1 -8 3.19 2.96 -24 0 -8 4.29 2.93 -24 -1 -8 8.78 3.35 -24 -1 8 7.89 3.25 -24 -2 -8 9.24 3.6 -24 -2 8 11.17 2.97 -25 5 0 20.1 3.23 -25 4 0 12.26 2.76 -25 3 0 27.9 3.42 -25 2 0 8.04 2.44 -25 1 0 3.85 2 -25 0 0 4.35 2.04 -25 -1 0 3.56 1.93 -25 -2 0 -1.01 2.45 -25 -3 0 28.49 3.87 -25 -4 0 13.43 3.57 -25 -5 0 38.16 5.35 -25 -6 0 4.87 3.44 -25 5 -1 26.45 3.47 -25 5 1 31.5 3.76 -25 4 -1 25.1 3.37 -25 4 1 30.76 3.58 -25 3 -1 32.01 3.69 -25 3 1 30.3 3.53 -25 2 -1 36.84 3.75 -25 2 1 38.48 3.82 -25 1 -1 14.66 2.53 -25 1 1 11.31 2.57 -25 0 -1 8.02 2.24 -25 0 1 4.61 2.18 -25 -1 -1 8.72 2.7 -25 -1 1 14.14 2.75 -25 -2 -1 38.88 4.2 -25 -2 1 32.73 5.8 -25 -3 -1 36.03 4.65 -25 -3 1 36.93 4.33 -25 -4 -1 30.32 4.25 -25 -4 1 28.49 4.48 -25 -5 -1 32.96 4.56 -25 -5 1 29.96 4.75 -25 -6 -1 10.76 3.86 -25 -6 1 9.69 4.04 -25 5 -2 1.6 2.59 -25 5 2 0.84 2.46 -25 4 -2 4.81 2.24 -25 4 2 8.94 2.7 -25 3 -2 1.38 1.88 -25 3 2 3.17 2.33 -25 2 -2 31.08 3.54 -25 2 2 31.73 3.64 -25 1 -2 23.77 3.07 -25 1 2 17.16 2.86 -25 0 -2 2.77 1.76 -25 0 2 2.54 2.07 -25 -1 -2 21.16 3.21 -25 -1 2 23.98 3.39 -25 -2 -2 41.3 4.38 -25 -3 -2 0.95 3 -25 -3 2 0.22 2.77 -25 -4 -2 0.6 3.36 -25 -4 2 3.49 2.8 -25 -5 -2 -2.74 2.92 -25 -5 2 1.1 3.34 -25 -6 -2 -0.01 3.67 -25 -6 2 2.86 3.24 -25 4 -3 23.38 3.36 -25 4 3 22.31 3.31 -25 3 -3 29.36 3.64 -25 3 3 31.45 3.76 -25 2 -3 26.63 3.31 -25 2 3 30.33 3.66 -25 1 -3 1.51 1.79 -25 1 3 0.28 2.13 -25 0 -3 1.2 1.68 -25 0 3 -0.36 1.98 -25 -1 -3 -1.23 2.37 -25 -1 3 1.58 2.29 -25 -2 -3 18.4 3.51 -25 -2 3 31.83 4.03 -25 -3 -3 23.99 3.73 -25 -3 3 29.72 3.94 -25 -4 -3 18.38 4.03 -25 -4 3 26.31 3.9 -25 -5 -3 5.21 3.95 -25 -5 3 13.12 3.86 -25 4 -4 13.77 3.21 -25 4 4 8.13 2.52 -25 3 -4 14.44 2.96 -25 3 4 15.99 3 -25 2 -4 19.08 3.2 -25 2 4 21.37 3.29 -25 1 -4 1.23 1.96 -25 1 4 -0.66 2.1 -25 0 -4 0.48 1.74 -25 0 -4 -0.2 2.93 -25 0 4 -1.35 1.97 -25 -1 -4 -0.53 2.43 -25 -1 4 1.28 2.08 -25 -2 -4 22.1 3.68 -25 -2 4 16.12 3.08 -25 -3 -4 14.94 3.73 -25 -4 -4 10.18 3.83 -25 -4 4 15.06 3.23 -25 -5 -4 5.68 3.82 -25 -5 4 4.48 2.91 -25 3 -5 5.77 2.63 -25 3 5 3.62 2.29 -25 2 -5 12.9 2.98 -25 2 5 6.98 2.49 -25 1 -5 20.32 3.14 -25 1 5 20.36 3.32 -25 0 -5 -4.77 2.37 -25 0 5 0.65 2.25 -25 -1 -5 24.41 3.68 -25 -1 5 26.19 3.73 -25 -2 -5 8.63 3.23 -25 -2 5 2.81 2.55 -25 -3 -5 3.42 3.29 -25 -4 -5 10.62 4.03 -25 3 -6 20.35 3.6 -25 2 -6 16.19 3.2 -25 2 6 13.04 2.98 -25 1 -6 2.04 2.34 -25 1 6 2.62 2.53 -25 0 -6 -2.04 2.48 -25 0 6 0.77 2.2 -25 -1 -6 -3.6 2.38 -25 -1 6 3.04 2.39 -25 -2 -6 10.41 3.09 -25 -2 6 8.68 2.94 -25 -3 -6 17.03 3.67 -25 -4 -6 8.51 3.97 -25 2 -7 23.85 3.76 -25 1 -7 2.91 3.14 -25 1 -7 7.69 2.61 -25 0 -7 -1.23 2.67 -25 0 7 -2.93 2.41 -25 -1 -7 -0.97 2.84 -25 -1 7 3.29 2.53 -25 -2 -7 20.23 3.76 -25 -2 7 19.24 3.38 -25 -3 -7 10.18 3.71 -25 0 -8 -2.37 2.84 -26 4 0 4.22 2.22 -26 3 0 10.49 2.48 -26 2 0 -0.84 1.79 -26 1 0 50.37 4.12 -26 0 0 69.67 5.03 -26 -1 0 68.59 5.42 -26 -3 0 12.29 3.5 -26 -4 0 -0.48 3.36 -26 -5 0 -1 3.46 -26 4 -1 6.2 2.39 -26 4 1 5.29 2.45 -26 3 -1 15.49 3.04 -26 3 1 16.2 2.91 -26 2 -1 1.78 1.95 -26 2 1 3.19 2.08 -26 1 -1 8.79 2.31 -26 1 1 8.25 2.58 -26 0 -1 25.26 3.13 -26 0 1 27.52 3.5 -26 -1 1 12.49 2.81 -26 -2 -1 -1.18 2.59 -26 -3 -1 15.54 3.44 -26 -3 1 18.37 3.8 -26 -4 -1 3.47 3.38 -26 -4 1 9.58 3.73 -26 -5 -1 5.58 3.77 -26 -5 1 3.75 3.5 -26 4 -2 11.15 2.82 -26 4 2 11.54 2.72 -26 3 -2 9.62 2.62 -26 3 2 7.77 2.48 -26 2 -2 53.4 4.24 -26 2 2 55.4 4.88 -26 1 -2 18.61 2.77 -26 1 2 21.41 3.32 -26 0 -2 10.92 2.31 -26 0 2 5.4 2.25 -26 -1 2 19.7 3.21 -26 -2 -2 58.76 5.39 -26 -3 -2 7.69 3.41 -26 -3 2 5.75 3.17 -26 -4 -2 12.37 3.83 -26 -4 2 9.73 3.27 -26 -5 -2 18.38 4.44 -26 -5 2 19.46 3.93 -26 4 -3 0.75 2.24 -26 3 -3 3.41 2.19 -26 3 3 2.04 2.42 -26 2 -3 0.39 1.9 -26 2 3 2.98 2.21 -26 1 -3 11.1 2.54 -26 1 3 7.69 2.56 -26 0 -3 82.11 4.95 -26 0 3 62.66 5.04 -26 -1 -3 7.16 2.79 -26 -1 3 11.31 2.63 -26 -2 -3 0.22 2.57 -26 -3 -3 -1.84 2.56 -26 -4 -3 2.24 3.5 -26 -4 3 5.39 3.15 -26 -5 -3 6.99 3.67 -26 -5 3 8.56 3.74 -26 3 -4 6.46 2.42 -26 3 4 7.54 2.52 -26 2 -4 31.12 3.69 -26 2 4 21.91 3.43 -26 1 -4 19.85 2.87 -26 1 4 17.73 3.19 -26 0 4 43.37 4.52 -26 -1 -4 18.87 3.36 -26 -1 4 17.14 3.26 -26 -2 -4 24.65 3.73 -26 -2 4 25.01 5.52 -26 -3 -4 2.01 3.2 -26 -4 -4 4.26 3.13 -26 -4 4 9.12 3.34 -26 3 -5 6.95 2.71 -26 2 -5 15.32 2.89 -26 2 5 19.64 3.54 -26 1 -5 6.46 2.42 -26 1 5 1.89 2.51 -26 0 5 -0.25 2.2 -26 -1 -5 2.9 2.94 -26 -1 5 5.81 2.44 -26 -2 -5 15.9 3.53 -26 -2 5 13.66 3.17 -26 -3 -5 2.04 3.32 -26 -4 -5 -2.35 3.44 -26 2 -6 0.84 2.48 -26 1 -6 16.99 3.07 -26 1 6 22.77 4.17 -26 0 -6 1.47 2.81 -26 0 6 6.08 2.78 -26 -1 -6 18.73 3.59 -26 -1 6 16.19 3.24 -26 -2 -6 -1.47 2.98 -26 -2 6 -2.09 2.31 -26 -3 -6 -1.45 3.19 -26 0 -7 24.74 4.04 -26 -1 -7 -2.85 2.8 -27 3 0 5.48 2.26 -27 2 0 48.86 4.23 -27 1 0 5.33 2.45 -27 0 0 4.49 2.28 -27 -3 0 4.48 3.07 -27 -4 0 18.59 4.27 -27 -5 0 9.71 4.08 -27 3 -1 17.53 3.07 -27 3 1 10.61 2.64 -27 2 -1 10.82 2.52 -27 2 1 11.55 2.86 -27 1 -1 35.16 3.58 -27 1 1 30.54 3.66 -27 0 -1 4.43 2.17 -27 0 1 1.12 1.9 -27 -1 1 35.82 4.61 -27 -3 -1 12.47 3.54 -27 -3 1 10.89 3.64 -27 -4 -1 2.72 3.05 -27 -4 1 5.15 3.38 -27 3 -2 26.3 3.38 -27 3 2 28.35 3.66 -27 2 -2 15.97 2.8 -27 2 2 15.44 2.92 -27 1 -2 71.17 4.85 -27 1 2 67.68 5.45 -27 0 -2 2.56 2 -27 0 2 4.33 2.46 -27 -1 2 73.31 5.43 -27 -2 -2 18.23 3.73 -27 -3 -2 28.63 4.21 -27 -4 -2 7.39 3.79 -27 -4 2 11.9 3.38 -27 3 -3 8.79 2.75 -27 2 -3 7.09 2.58 -27 2 3 8.99 2.95 -27 1 -3 5.01 2.01 -27 1 3 1.66 2.24 -27 0 3 3.04 2.25 -27 -1 3 2.89 2.27 -27 -2 -3 2.43 2.89 -27 -3 -3 5.55 3.05 -27 -4 -3 6.18 3.43 -27 -4 3 13.71 3.66 -27 2 -4 30.8 3.62 -27 2 4 27.08 3.86 -27 1 -4 17.16 2.9 -27 1 4 18.24 3.37 -27 0 4 -1.3 2.29 -27 -1 -4 16.52 3.53 -27 -1 4 15.37 3.09 -27 -2 -4 26.74 4.24 -27 -3 -4 33.16 4.84 -27 2 -5 6.12 2.41 -27 1 -5 6.74 2.43 -27 1 5 4.3 2.52 -27 0 5 -1.52 2.06 -27 -1 -5 -0.73 2.49 -27 -1 5 3.68 2.63 -27 -2 -5 -5.46 2.76 -27 -3 -5 -5.03 3.19 -27 -1 -6 6.47 3.38 -27 -1 6 7.43 3.48 -28 2 0 7.85 2.39 -28 1 0 4.75 2.51 -28 0 0 32.34 3.6 -28 -3 0 -0.94 3.48 -28 -4 0 8.25 3.38 -28 2 -1 7.11 2.37 -28 2 1 10.44 2.62 -28 1 -1 53.97 4.61 -28 1 1 44.96 4.59 -28 0 -1 129.97 7 -28 0 1 126.68 7.31 -28 -3 -1 6.63 3.53 -28 -4 -1 -1.68 3.44 -28 -4 1 2.95 3.26 -28 2 -2 2.98 2.13 -28 2 2 3.34 2.25 -28 1 -2 24.57 3.37 -28 1 2 20.5 3.27 -28 0 2 6.62 2.74 -28 -1 2 14.75 4.55 -28 -3 -2 0.2 2.92 -28 2 -3 8.04 2.39 -28 1 -3 26.9 3.36 -28 1 3 20.49 3.33 -28 0 3 4.03 2.34 -28 -1 3 22.97 3.6 -28 -2 -3 9.44 3.45 -28 -3 -3 0.28 2.93 -28 2 -4 37.68 4.09 -28 1 -4 15.02 2.91 -28 0 4 4.56 2.39 -28 -1 4 14.93 3.06 -28 -2 -4 38.23 4.74 -28 -1 -5 0.84 3.62 -29 1 0 13.63 2.83 -29 0 0 6.85 2.66 -29 2 -1 24.33 3.98 -29 1 -1 19.29 3.11 -29 1 1 11.19 2.8 -29 0 1 6.59 2.44 -29 1 -2 5.88 2.4 -29 1 2 3.67 2.61 -29 0 2 0.13 2.11 -29 1 -3 16.46 2.87 -29 0 3 1.29 2.3 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 O1 P1 C1 118.70(15) . . ? O1 P1 C21 112.80(14) . . ? O1 P1 C8 118.25(14) . . ? C21 P1 C1 103.48(13) . . ? C8 P1 C1 93.01(13) . . ? C8 P1 C21 108.15(16) . . ? C12 O2 C27 117.9(3) . . ? C18 O3 C28 117.7(3) . . ? C10 C9 C1 119.5(2) . . ? C10 C9 C14 117.1(3) . . ? C14 C9 C1 123.2(3) . . ? C15 C16 H16 119.3 . . ? C17 C16 H16 119.3 . . ? C17 C16 C15 121.4(3) . . ? O2 C12 C11 124.4(3) . . ? O2 C12 C13 115.8(3) . . ? C11 C12 C13 119.8(3) . . ? C9 C1 P1 120.4(2) . . ? C2 C1 P1 109.6(2) . . ? C2 C1 C9 129.7(3) . . ? C8 C3 C2 113.6(3) . . ? C4 C3 C8 118.8(3) . . ? C4 C3 C2 127.6(3) . . ? C9 C10 H10 118.9 . . ? C9 C10 C11 122.2(3) . . ? C11 C10 H10 118.9 . . ? C9 C14 H14 119.5 . . ? C13 C14 C9 121.1(3) . . ? C13 C14 H14 119.5 . . ? C26 C21 P1 123.3(3) . . ? C26 C21 C22 118.7(3) . . ? C22 C21 P1 117.9(3) . . ? C3 C8 P1 109.0(2) . . ? C7 C8 P1 129.7(2) . . ? C7 C8 C3 121.3(3) . . ? C12 C11 C10 119.5(3) . . ? C12 C11 H11 120.3 . . ? C10 C11 H11 120.3 . . ? C16 C15 C2 120.3(3) . . ? C16 C15 C20 117.6(3) . . ? C20 C15 C2 122.1(3) . . ? C16 C17 H17 120.0 . . ? C16 C17 C18 119.9(3) . . ? C18 C17 H17 120.0 . . ? C12 C13 H13 119.8 . . ? C14 C13 C12 120.4(3) . . ? C14 C13 H13 119.8 . . ? O3 C18 C17 115.9(3) . . ? O3 C18 C19 124.2(3) . . ? C19 C18 C17 119.9(3) . . ? C1 C2 C3 114.6(3) . . ? C1 C2 C15 125.0(3) . . ? C15 C2 C3 120.4(2) . . ? C8 C7 H7 120.5 . . ? C8 C7 C6 119.1(3) . . ? C6 C7 H7 120.5 . . ? C3 C4 H4 120.2 . . ? C3 C4 C5 119.5(3) . . ? C5 C4 H4 120.2 . . ? C21 C26 H26 119.5 . . ? C21 C26 C25 120.9(4) . . ? C25 C26 H26 119.5 . . ? C15 C20 H20 119.1 . . ? C19 C20 C15 121.7(3) . . ? C19 C20 H20 119.1 . . ? C4 C5 H5 119.5 . . ? C6 C5 C4 121.0(3) . . ? C6 C5 H5 119.5 . . ? C21 C22 H22 120.3 . . ? C23 C22 C21 119.3(4) . . ? C23 C22 H22 120.3 . . ? C7 C6 H6 119.8 . . ? C5 C6 C7 120.3(3) . . ? C5 C6 H6 119.8 . . ? C18 C19 C20 119.4(3) . . ? C18 C19 H19 120.3 . . ? C20 C19 H19 120.3 . . ? C23 C24 H24 120.3 . . ? C23 C24 C25 119.5(4) . . ? C25 C24 H24 120.3 . . ? O2 C27 H27A 109.5 . . ? O2 C27 H27B 109.5 . . ? O2 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C22 C23 H23 119.2 . . ? C24 C23 C22 121.7(4) . . ? C24 C23 H23 119.2 . . ? C26 C25 H25 120.0 . . ? C24 C25 C26 119.9(4) . . ? C24 C25 H25 120.0 . . ? O3 C28 H28A 109.5 . . ? O3 C28 H28B 109.5 . . ? O3 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P1 O1 1.481(2) . ? P1 C1 1.818(3) . ? P1 C21 1.802(3) . ? P1 C8 1.792(3) . ? O2 C12 1.368(4) . ? O2 C27 1.433(5) . ? O3 C18 1.373(4) . ? O3 C28 1.414(5) . ? C9 C1 1.478(4) . ? C9 C10 1.385(4) . ? C9 C14 1.402(4) . ? C16 H16 0.9300 . ? C16 C15 1.386(4) . ? C16 C17 1.376(4) . ? C12 C11 1.373(4) . ? C12 C13 1.386(5) . ? C1 C2 1.358(4) . ? C3 C8 1.408(4) . ? C3 C2 1.489(4) . ? C3 C4 1.380(5) . ? C10 H10 0.9300 . ? C10 C11 1.388(4) . ? C14 H14 0.9300 . ? C14 C13 1.377(4) . ? C21 C26 1.376(5) . ? C21 C22 1.399(5) . ? C8 C7 1.377(4) . ? C11 H11 0.9300 . ? C15 C2 1.484(4) . ? C15 C20 1.388(4) . ? C17 H17 0.9300 . ? C17 C18 1.387(5) . ? C13 H13 0.9300 . ? C18 C19 1.375(5) . ? C7 H7 0.9300 . ? C7 C6 1.382(5) . ? C4 H4 0.9300 . ? C4 C5 1.393(5) . ? C26 H26 0.9300 . ? C26 C25 1.390(5) . ? C20 H20 0.9300 . ? C20 C19 1.386(4) . ? C5 H5 0.9300 . ? C5 C6 1.373(5) . ? C22 H22 0.9300 . ? C22 C23 1.383(5) . ? C6 H6 0.9300 . ? C19 H19 0.9300 . ? C24 H24 0.9300 . ? C24 C23 1.360(7) . ? C24 C25 1.374(7) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C23 H23 0.9300 . ? C25 H25 0.9300 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 C1 C2 C3 -2.9(3) . . . . ? P1 C1 C2 C15 179.3(2) . . . . ? P1 C21 C26 C25 -176.3(3) . . . . ? P1 C21 C22 C23 176.2(3) . . . . ? P1 C8 C7 C6 179.2(3) . . . . ? O1 P1 C1 C9 -57.9(3) . . . . ? O1 P1 C1 C2 127.6(2) . . . . ? O1 P1 C21 C26 -130.8(3) . . . . ? O1 P1 C21 C22 52.9(3) . . . . ? O1 P1 C8 C3 -127.2(2) . . . . ? O1 P1 C8 C7 53.3(4) . . . . ? O2 C12 C11 C10 179.9(3) . . . . ? O2 C12 C13 C14 179.5(3) . . . . ? O3 C18 C19 C20 178.4(3) . . . . ? C9 C1 C2 C3 -176.7(3) . . . . ? C9 C1 C2 C15 5.5(5) . . . . ? C9 C10 C11 C12 1.4(5) . . . . ? C9 C14 C13 C12 -0.1(5) . . . . ? C16 C15 C2 C1 57.8(4) . . . . ? C16 C15 C2 C3 -119.9(3) . . . . ? C16 C15 C20 C19 -1.2(5) . . . . ? C16 C17 C18 O3 -179.5(3) . . . . ? C16 C17 C18 C19 -0.7(5) . . . . ? C1 P1 C21 C26 99.7(3) . . . . ? C1 P1 C21 C22 -76.7(3) . . . . ? C1 P1 C8 C3 -2.1(2) . . . . ? C1 P1 C8 C7 178.3(3) . . . . ? C1 C9 C10 C11 -176.9(3) . . . . ? C1 C9 C14 C13 176.1(3) . . . . ? C3 C8 C7 C6 -0.3(5) . . . . ? C3 C4 C5 C6 -1.8(6) . . . . ? C10 C9 C1 P1 41.3(4) . . . . ? C10 C9 C1 C2 -145.5(3) . . . . ? C10 C9 C14 C13 1.1(5) . . . . ? C14 C9 C1 P1 -133.6(3) . . . . ? C14 C9 C1 C2 39.7(5) . . . . ? C14 C9 C10 C11 -1.8(5) . . . . ? C21 P1 C1 C9 67.9(3) . . . . ? C21 P1 C1 C2 -106.6(2) . . . . ? C21 P1 C8 C3 103.1(2) . . . . ? C21 P1 C8 C7 -76.5(4) . . . . ? C21 C26 C25 C24 0.7(6) . . . . ? C21 C22 C23 C24 -0.1(6) . . . . ? C8 P1 C1 C9 177.4(2) . . . . ? C8 P1 C1 C2 2.9(2) . . . . ? C8 P1 C21 C26 1.9(3) . . . . ? C8 P1 C21 C22 -174.4(2) . . . . ? C8 C3 C2 C1 1.3(4) . . . . ? C8 C3 C2 C15 179.2(3) . . . . ? C8 C3 C4 C5 1.5(5) . . . . ? C8 C7 C6 C5 0.0(6) . . . . ? C11 C12 C13 C14 -0.3(5) . . . . ? C15 C16 C17 C18 0.8(5) . . . . ? C15 C20 C19 C18 1.3(6) . . . . ? C17 C16 C15 C2 -180.0(3) . . . . ? C17 C16 C15 C20 0.2(5) . . . . ? C17 C18 C19 C20 -0.3(5) . . . . ? C13 C12 C11 C10 -0.3(5) . . . . ? C2 C3 C8 P1 1.0(3) . . . . ? C2 C3 C8 C7 -179.4(3) . . . . ? C2 C3 C4 C5 -179.7(3) . . . . ? C2 C15 C20 C19 178.9(3) . . . . ? C4 C3 C8 P1 179.9(2) . . . . ? C4 C3 C8 C7 -0.5(5) . . . . ? C4 C3 C2 C1 -177.5(3) . . . . ? C4 C3 C2 C15 0.4(4) . . . . ? C4 C5 C6 C7 1.0(6) . . . . ? C26 C21 C22 C23 -0.3(5) . . . . ? C20 C15 C2 C1 -122.4(4) . . . . ? C20 C15 C2 C3 59.9(4) . . . . ? C22 C21 C26 C25 0.0(5) . . . . ? C27 O2 C12 C11 -3.9(5) . . . . ? C27 O2 C12 C13 176.4(3) . . . . ? C23 C24 C25 C26 -1.2(6) . . . . ? C25 C24 C23 C22 0.9(6) . . . . ? C28 O3 C18 C17 -175.9(4) . . . . ? C28 O3 C18 C19 5.4(5) . . . . ?