#------------------------------------------------------------------------------ #$Date: 2024-02-04 14:16:12 +0200 (Sun, 04 Feb 2024) $ #$Revision: 289563 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247829.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_7247829 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 H25 O P, 1[HCCl3]' _chemical_formula_sum 'C28 H25 O P' _chemical_formula_weight 408.45 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _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 106.577(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.961(2) _cell_length_b 9.9168(16) _cell_length_c 21.452(3) _cell_measurement_reflns_used 2409 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 21.235 _cell_measurement_theta_min 2.280 _cell_volume 2846.6(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 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.976 _diffrn_measurement_device_type 'Bruker Smart APEX-II' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0952 _diffrn_reflns_av_unetI/netI 0.1130 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 16736 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.613 _diffrn_reflns_theta_min 2.556 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.110 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6734 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0886 before and 0.0341 after correction. The Ratio of minimum to maximum transmission is 0.9032. 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 0.953 _exptl_crystal_description block _exptl_crystal_F_000 864 _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.217 _refine_diff_density_min -0.353 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.836 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 273 _refine_ls_number_reflns 6460 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.836 _refine_ls_R_factor_all 0.1132 _refine_ls_R_factor_gt 0.0555 _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^)+(0.0666P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1352 _refine_ls_wR_factor_ref 0.1541 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2888 _reflns_number_total 6460 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3gc03947a3.cif _cod_data_source_block 221119huanghy2_0m _cod_depositor_comments 'Adding full bibliography for 7247828--7247829.cif.' _cod_original_cell_volume 2846.6(8) _cod_database_code 7247829 _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 0.999 _shelx_estimated_absorpt_t_min 0.997 _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. Rigid bond restraints C3, C4 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 3.a Aromatic/amide H refined with riding coordinates: C6(H6), C13(H13), C12(H12), C15(H15), C3(H3), C5(H5), C2(H2), C22(H22), C9(H9), C28(H28), C18(H18), C10(H10), C19(H19), C20(H20), C27(H27), C24(H24), C21(H21), C26(H26), C25(H25) 3.b Idealised Me refined as rotating group: C7(H7A,H7B,H7C), C14(H14A,H14B,H14C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; 221119huanghy2_0m.res created by SHELXL-2014/7 TITL 221119huanghy2_0m_a.res in P2(1)/n REM Old TITL 221119HUANGHY2_0m in P21/n #14 REM SHELXT solution in P2(1)/n REM R1 0.244, Rweak 0.017, Alpha 0.036, Orientation as input REM Formula found by SHELXT: P C28 O2 CELL 0.71073 13.9611 9.9168 21.4523 90 106.577 90 ZERR 4 0.0023 0.0016 0.0034 0 0.003 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H O P UNIT 112 100 4 4 DELU 0.001 0.001 C3 C4 L.S. 4 0 0 PLAN 14 SIZE 0.01 0.02 0.03 TEMP 23 CONF list 4 MORE -1 BOND $H ABIN fmap 2 53 acta OMIT 0 0 2 OMIT -1 0 3 OMIT -1 0 1 OMIT 0 0 4 OMIT -3 2 4 OMIT 5 1 2 REM REM REM WGHT 0.066600 FVAR 1.68165 P1 4 0.534643 0.373134 0.728268 11.00000 0.03877 0.06074 = 0.06289 0.01190 0.01925 0.00763 O1 3 0.573616 0.370056 0.670793 11.00000 0.06040 0.09576 = 0.07505 0.01999 0.03739 0.02207 C1 1 0.366619 0.475799 0.762159 11.00000 0.03101 0.04320 = 0.04496 0.00447 0.00550 0.00206 C8 1 0.266513 0.516897 0.610488 11.00000 0.04808 0.05026 = 0.04263 0.00330 0.01236 0.00387 C16 1 0.407626 0.437000 0.707714 11.00000 0.04079 0.04288 = 0.05018 0.00728 0.01709 0.00375 C6 1 0.330919 0.381107 0.797621 11.00000 0.04499 0.04236 = 0.05424 0.00341 0.01442 -0.00082 AFIX 43 H6 2 0.330732 0.290209 0.786921 11.00000 -1.20000 AFIX 0 C13 1 0.187616 0.535914 0.637384 11.00000 0.04831 0.05275 = 0.04360 0.00328 0.00658 0.00412 AFIX 43 H13 2 0.194430 0.507497 0.679744 11.00000 -1.20000 AFIX 0 C4 1 0.294809 0.553913 0.867304 11.00000 0.04540 0.06917 = 0.04313 -0.00325 0.00557 0.01147 C17 1 0.536236 0.206898 0.762366 11.00000 0.03514 0.05720 = 0.06168 0.00732 0.01498 0.01153 C12 1 0.100005 0.595845 0.602475 11.00000 0.04677 0.05856 = 0.05912 -0.00496 0.00658 0.00334 AFIX 43 H12 2 0.048927 0.606828 0.621949 11.00000 -1.20000 AFIX 0 C11 1 0.085190 0.640528 0.539140 11.00000 0.06441 0.05642 = 0.05424 0.00484 -0.00155 0.00573 C15 1 0.363738 0.458230 0.644232 11.00000 0.04707 0.05442 = 0.05306 0.00592 0.02093 0.00523 AFIX 43 H15 2 0.401428 0.431103 0.617033 11.00000 -1.20000 AFIX 0 C3 1 0.331032 0.648725 0.831732 11.00000 0.05962 0.05063 = 0.05871 -0.00889 0.00659 0.00360 AFIX 43 H3 2 0.331762 0.739432 0.842865 11.00000 -1.20000 AFIX 0 C23 1 0.608379 0.478686 0.791737 11.00000 0.03573 0.05409 = 0.07516 0.01436 0.01459 0.00058 C5 1 0.295432 0.421237 0.849040 11.00000 0.04754 0.06473 = 0.05593 0.01351 0.01812 0.00201 AFIX 43 H5 2 0.271295 0.356047 0.871845 11.00000 -1.20000 AFIX 0 C2 1 0.365926 0.610323 0.780152 11.00000 0.05070 0.04770 = 0.05705 0.00592 0.01298 -0.00329 AFIX 43 H2 2 0.389352 0.675756 0.757098 11.00000 -1.20000 AFIX 0 C22 1 0.460124 0.115398 0.735778 11.00000 0.04502 0.06208 = 0.06946 -0.00361 0.00863 0.00766 AFIX 43 H22 2 0.402775 0.145076 0.704842 11.00000 -1.20000 AFIX 0 C9 1 0.250056 0.556396 0.545870 11.00000 0.06956 0.08873 = 0.05119 0.01386 0.02242 0.01287 AFIX 43 H9 2 0.299378 0.541433 0.525277 11.00000 -1.20000 AFIX 0 C28 1 0.596537 0.485102 0.853857 11.00000 0.04763 0.07451 = 0.07117 0.00696 0.00409 -0.00723 AFIX 43 H28 2 0.548530 0.431580 0.864194 11.00000 -1.20000 AFIX 0 C18 1 0.620085 0.158184 0.809076 11.00000 0.03891 0.07179 = 0.08345 0.01444 0.01040 0.00287 AFIX 43 H18 2 0.672053 0.216688 0.828586 11.00000 -1.20000 AFIX 0 C10 1 0.161414 0.617508 0.511983 11.00000 0.08943 0.08777 = 0.04853 0.01978 0.01091 0.01334 AFIX 43 H10 2 0.153255 0.643947 0.469187 11.00000 -1.20000 AFIX 0 C19 1 0.626833 0.023549 0.826748 11.00000 0.05772 0.07427 = 0.09772 0.02866 0.01416 0.01906 AFIX 43 H19 2 0.683745 -0.007547 0.857627 11.00000 -1.20000 AFIX 0 C20 1 0.551605 -0.063809 0.799677 11.00000 0.06676 0.05266 = 0.11259 0.01384 0.02297 0.01116 AFIX 43 H20 2 0.556817 -0.154128 0.811850 11.00000 -1.20000 AFIX 0 C7 1 0.255937 0.597081 0.923334 11.00000 0.07784 0.11854 = 0.05967 -0.00850 0.01711 0.01649 AFIX 137 H7A 2 0.311180 0.611417 0.961364 11.00000 -1.50000 H7B 2 0.213342 0.527907 0.931983 11.00000 -1.50000 H7C 2 0.218654 0.679277 0.912162 11.00000 -1.50000 AFIX 0 C27 1 0.655333 0.570216 0.900597 11.00000 0.06607 0.08757 = 0.08302 -0.00100 0.00031 0.00157 AFIX 43 H27 2 0.645953 0.574646 0.941762 11.00000 -1.20000 AFIX 0 C24 1 0.681718 0.558841 0.778386 11.00000 0.05577 0.07345 = 0.10445 0.01004 0.03058 -0.00974 AFIX 43 H24 2 0.691280 0.555886 0.737244 11.00000 -1.20000 AFIX 0 C14 1 -0.010029 0.712328 0.503396 11.00000 0.07717 0.08868 = 0.08459 0.01644 -0.01648 0.02124 AFIX 137 H14A 2 -0.064569 0.677630 0.517518 11.00000 -1.50000 H14B 2 -0.023184 0.697815 0.457476 11.00000 -1.50000 H14C 2 -0.002865 0.807181 0.512470 11.00000 -1.50000 AFIX 0 C21 1 0.467540 -0.017247 0.754018 11.00000 0.06491 0.05220 = 0.09844 -0.00436 0.01681 -0.00067 AFIX 43 H21 2 0.415471 -0.076312 0.735458 11.00000 -1.20000 AFIX 0 C26 1 0.728096 0.648676 0.885882 11.00000 0.05880 0.08569 = 0.13580 -0.01249 0.00180 -0.00868 AFIX 43 H26 2 0.768297 0.705178 0.917188 11.00000 -1.20000 AFIX 0 C25 1 0.740285 0.642288 0.824858 11.00000 0.06698 0.08356 = 0.16024 -0.00014 0.03738 -0.02448 AFIX 43 H25 2 0.788851 0.695150 0.814781 11.00000 -1.20000 AFIX 0 HKLF 4 REM 221119huanghy2_0m_a.res in P2(1)/n REM R1 = 0.0555 for 2888 Fo > 4sig(Fo) and 0.1132 for all 6460 data REM 273 parameters refined using 1 restraints END WGHT 0.0665 0.0000 REM Highest difference peak 0.217, deepest hole -0.353, 1-sigma level 0.047 Q1 1 0.5891 0.4032 0.6174 11.00000 0.05 0.22 Q2 1 0.5371 0.2911 0.7615 11.00000 0.05 0.21 Q3 1 0.2751 0.5214 0.9590 11.00000 0.05 0.20 Q4 1 0.3047 0.4629 0.5201 11.00000 0.05 0.18 Q5 1 0.1748 0.5970 0.9205 11.00000 0.05 0.16 Q6 1 0.3359 0.4179 0.8383 11.00000 0.05 0.16 Q7 1 0.7598 0.7752 0.9441 11.00000 0.05 0.16 Q8 1 0.3447 0.5328 0.7605 11.00000 0.05 0.16 Q9 1 0.2788 0.7090 0.9437 11.00000 0.05 0.16 Q10 1 0.3170 0.4991 0.8652 11.00000 0.05 0.15 Q11 1 0.3445 0.6109 0.5365 11.00000 0.05 0.15 Q12 1 0.2488 0.5767 0.9798 11.00000 0.05 0.14 Q13 1 0.7465 0.7271 0.9600 11.00000 0.05 0.14 Q14 1 0.4426 0.1853 0.6676 11.00000 0.05 0.14 ; _shelx_res_checksum 67502 _shelx_fab_file ; -18 1 6 -0.6346 0.0005 -18 1 7 -0.6723 -0.0163 -18 1 8 0.5700 -0.0033 -17 0 1 1.9403 0.0175 -17 0 3 -0.1286 -0.0178 -17 0 5 -0.3244 0.0310 -17 0 17 -1.0768 -0.0041 -17 1 0 0.0139 0.0129 -17 1 1 -0.0684 0.0111 -17 1 2 -0.0274 -0.0106 -17 1 3 0.0574 -0.0093 -17 1 4 0.6974 0.0229 -17 1 5 -0.6768 -0.0099 -17 1 6 0.5339 -0.0134 -17 1 7 0.5237 0.0079 -17 1 8 -0.5111 0.0056 -17 1 9 1.4967 -0.0131 -17 1 14 0.2792 0.0134 -17 1 15 1.2130 0.0056 -17 1 16 -0.5242 -0.0157 -17 2 0 0.5363 0.0197 -17 2 1 -0.1651 -0.0042 -17 2 2 -0.6908 -0.0112 -17 2 3 -0.0232 0.0061 -17 2 4 -0.7899 0.0032 -17 2 5 -1.2571 -0.0088 -17 2 6 -0.3395 0.0102 -17 2 7 0.2458 0.0028 -17 2 8 -0.5801 -0.0156 -17 2 9 2.4743 -0.0020 -17 2 10 0.1791 0.0141 -17 2 11 3.5810 0.0024 -17 2 15 -0.7032 0.0080 -17 2 16 -0.4688 0.0055 -17 3 1 -0.1578 0.0025 -17 3 2 0.8500 0.0112 -17 3 3 -0.0791 -0.0081 -17 3 4 -0.2388 -0.0034 -17 3 5 -1.3192 0.0052 -17 3 6 -0.3929 0.0007 -17 3 7 -0.8982 -0.0003 -17 3 8 -0.6385 -0.0023 -17 3 9 0.8950 -0.0036 -17 3 10 -1.1592 0.0007 -17 3 11 0.6094 0.0086 -17 3 12 1.1230 -0.0019 -17 4 4 1.3147 -0.0008 -17 4 5 0.7832 -0.0101 -17 4 6 -0.1100 0.0027 -17 4 7 -1.0648 0.0090 -17 4 8 -0.3577 -0.0035 -17 4 9 -0.0727 -0.0096 -17 4 10 -0.9977 0.0073 -17 4 11 0.1238 0.0120 -16 0 -2 0.2271 -0.0309 -16 0 0 1.4571 0.0262 -16 0 2 0.7935 -0.0255 -16 0 4 -0.1682 0.0243 -16 0 6 -0.5508 -0.0139 -16 0 8 -0.0054 -0.0021 -16 0 14 -0.8076 0.0220 -16 0 16 -0.2858 -0.0202 -16 0 18 0.5014 0.0290 -16 1 -3 0.5075 0.0006 -16 1 -2 -0.5380 0.0069 -16 1 -1 0.7603 0.0117 -16 1 0 -0.3569 -0.0085 -16 1 1 -0.0033 -0.0031 -16 1 2 0.4624 0.0169 -16 1 3 0.2633 -0.0013 -16 1 4 -0.5233 -0.0268 -16 1 5 1.0784 0.0100 -16 1 6 -0.0312 0.0229 -16 1 7 0.6692 -0.0147 -16 1 8 0.6947 -0.0224 -16 1 9 -1.3366 0.0204 -16 1 10 0.3192 0.0185 -16 1 12 -0.3422 -0.0164 -16 1 13 0.4765 0.0122 -16 1 14 0.8987 0.0086 -16 1 15 0.0419 -0.0116 -16 1 16 -0.2728 -0.0124 -16 1 17 0.1015 -0.0009 -16 1 18 0.2724 -0.0059 -16 1 19 0.5109 -0.0087 -16 2 -3 0.9642 0.0006 -16 2 -2 -0.7551 0.0041 -16 2 -1 1.0555 0.0061 -16 2 0 -0.5520 -0.0059 -16 2 1 0.2956 0.0019 -16 2 2 0.6738 0.0038 -16 2 3 -0.7724 -0.0105 -16 2 4 -0.1856 -0.0048 -16 2 5 -0.0794 0.0112 -16 2 6 -0.4524 0.0024 -16 2 7 0.3226 -0.0107 -16 2 8 1.2372 0.0011 -16 2 9 0.5047 0.0017 -16 2 10 2.8884 -0.0005 -16 2 11 0.4689 0.0036 -16 2 12 1.1700 0.0001 -16 2 13 -0.1582 -0.0073 -16 2 14 0.4834 -0.0028 -16 2 15 -0.0592 0.0094 -16 2 16 0.6980 0.0045 -16 2 17 -1.6178 -0.0042 -16 2 18 1.5432 -0.0088 -16 2 19 -0.5999 -0.0028 -16 3 -3 -0.7723 -0.0020 -16 3 -2 0.6005 -0.0149 -16 3 -1 -0.6716 0.0076 -16 3 0 -0.3480 -0.0007 -16 3 1 1.0084 0.0074 -16 3 2 -0.7613 -0.0033 -16 3 3 0.2784 0.0030 -16 3 4 -1.1250 -0.0006 -16 3 5 -0.5721 -0.0060 -16 3 6 -1.3422 0.0030 -16 3 7 0.2735 0.0019 -16 3 8 0.7707 -0.0026 -16 3 9 -0.5355 -0.0009 -16 3 10 0.9993 0.0002 -16 3 11 0.7535 0.0021 -16 3 12 1.0431 0.0042 -16 3 13 1.1707 -0.0058 -16 3 15 0.0628 -0.0034 -16 3 16 0.1654 0.0098 -16 3 17 -0.6002 -0.0071 -16 3 18 -0.3904 -0.0129 -16 4 -2 0.6188 0.0127 -16 4 -1 -1.0052 -0.0049 -16 4 0 0.5679 -0.0038 -16 4 1 -0.3700 0.0087 -16 4 2 -0.0474 0.0120 -16 4 3 1.2257 -0.0019 -16 4 4 0.8271 -0.0101 -16 4 5 -0.5263 0.0032 -16 4 6 -0.1620 0.0054 -16 4 7 -1.1858 -0.0068 -16 4 8 -0.1227 -0.0021 -16 4 9 -0.7568 0.0039 -16 4 10 0.4223 0.0014 -16 4 11 -2.4441 -0.0018 -16 4 12 -0.6213 0.0128 -16 4 13 -0.1540 -0.0057 -16 4 14 -1.1310 -0.0005 -16 4 15 -0.0231 0.0053 -16 5 0 0.0623 -0.0034 -16 5 1 0.3462 -0.0032 -16 5 2 -0.6767 0.0059 -16 5 3 1.3700 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7 1.7665 -0.0121 1 5 8 -1.9853 0.0066 1 5 9 2.8711 0.0137 1 5 10 0.8267 -0.0029 1 5 11 1.2321 -0.0082 1 5 12 1.6753 -0.0033 1 5 13 -1.3914 0.0044 1 5 14 0.8968 0.0062 1 5 15 -0.5697 -0.0040 1 5 16 0.0088 -0.0081 1 5 17 -0.0743 0.0077 1 5 18 0.0998 0.0054 1 5 19 -0.7402 -0.0024 1 5 20 -0.0991 -0.0034 1 5 21 -1.3267 -0.0020 1 5 22 0.4674 0.0025 1 5 23 -1.3542 -0.0030 1 5 24 0.3747 -0.0024 1 6 1 0.6989 0.0034 1 6 2 -1.9098 -0.0032 1 6 3 2.1133 -0.0019 1 6 4 -0.4564 0.0044 1 6 5 1.0903 0.0053 1 6 6 1.8263 -0.0014 1 6 7 -0.8508 -0.0127 1 6 8 1.2094 -0.0025 1 6 9 -0.6543 0.0124 1 6 10 0.1397 0.0046 1 6 11 -0.7609 -0.0090 1 6 12 -0.7610 -0.0024 1 6 13 -0.4006 0.0029 1 6 14 -0.7398 0.0036 1 6 15 -0.5493 -0.0003 1 6 16 -0.0305 -0.0052 1 6 17 -0.7843 0.0005 1 6 18 -1.0385 0.0032 1 6 19 -1.6229 0.0015 1 6 20 -0.1828 0.0011 1 6 21 -1.0448 -0.0007 1 6 22 0.1582 -0.0027 1 6 23 -0.9958 0.0006 1 7 1 -1.0852 0.0053 1 7 2 1.0005 -0.0023 1 7 3 -0.6052 -0.0076 1 7 4 0.7505 0.0028 1 7 5 1.8217 0.0083 1 7 6 1.4133 -0.0024 1 7 7 1.0343 -0.0089 1 7 8 1.3014 -0.0001 1 7 9 0.4979 0.0076 1 7 10 0.1320 0.0021 1 7 11 0.5226 -0.0008 1 7 12 0.7855 -0.0022 1 7 13 -0.6088 -0.0013 1 7 14 0.1886 -0.0014 1 7 15 -1.1568 0.0028 1 7 16 0.4856 -0.0023 1 7 17 0.1492 -0.0083 1 7 18 0.7659 0.0039 1 7 19 0.7931 0.0043 1 7 20 1.6736 0.0019 1 7 21 0.0351 0.0024 1 8 1 -0.2475 0.0014 1 8 2 -0.2082 -0.0046 1 8 3 -0.5500 -0.0029 1 8 4 0.4266 0.0044 1 8 5 -0.4804 0.0022 1 8 6 0.9307 -0.0015 1 8 7 0.9384 -0.0008 1 8 8 0.7794 -0.0022 1 8 9 0.5911 -0.0025 1 8 10 -0.9476 0.0060 1 8 11 0.0318 0.0033 1 8 12 -0.1345 -0.0048 1 8 13 -0.6939 -0.0035 1 8 14 1.4305 0.0022 1 8 15 0.1849 0.0072 1 8 16 1.1332 -0.0010 1 8 17 0.8842 -0.0086 1 8 18 -0.1492 -0.0001 1 8 19 0.3416 0.0107 1 8 20 -1.7768 0.0061 1 9 1 -0.4431 -0.0005 1 9 2 -0.4786 0.0032 1 9 3 0.2674 -0.0009 1 9 4 -0.0457 -0.0043 1 9 5 -0.9127 0.0005 1 9 6 0.0790 0.0050 1 9 7 -1.4123 0.0006 1 9 8 0.1893 -0.0047 1 9 9 1.0071 -0.0007 1 9 10 -0.3501 0.0051 1 9 11 1.5959 0.0040 1 9 12 -0.2316 -0.0051 1 9 13 0.1896 -0.0078 1 9 14 0.8521 0.0018 1 9 15 0.2991 0.0038 1 9 16 -1.3002 -0.0026 1 9 17 1.5543 -0.0073 1 9 18 -0.9056 -0.0064 1 10 1 0.1153 0.0007 1 10 2 -0.1446 0.0035 1 10 3 -0.8611 -0.0002 1 10 4 0.4923 -0.0033 1 10 5 0.2490 -0.0006 1 10 6 0.9098 0.0030 1 10 7 0.3714 0.0017 1 10 8 -0.0907 -0.0026 1 10 9 -0.6991 -0.0040 1 10 10 0.3742 0.0037 1 10 11 0.8495 0.0060 1 10 12 0.2947 -0.0057 1 10 13 1.0661 -0.0036 1 10 14 0.8215 0.0015 1 10 15 -0.6050 0.0041 1 10 16 0.6485 -0.0028 1 11 1 -0.3721 -0.0050 1 11 2 -0.0305 -0.0016 1 11 3 0.1728 0.0034 1 11 4 1.4570 0.0000 1 11 5 -0.5050 -0.0033 1 11 6 1.2729 0.0011 1 11 7 0.6192 0.0032 1 11 8 0.3171 -0.0003 1 11 9 1.0880 0.0025 1 11 10 -0.1921 -0.0023 1 11 11 -0.6457 -0.0018 1 11 12 0.0157 -0.0025 1 11 13 0.0640 -0.0038 1 12 2 0.6207 -0.0003 1 12 3 -0.6084 -0.0034 1 12 4 -0.0254 0.0001 1 12 5 -0.1197 0.0042 1 12 6 0.9599 0.0005 1 12 7 -0.1273 -0.0067 1 12 8 0.5030 0.0003 1 12 9 -0.4984 0.0108 2 0 2 -5.2459 0.0936 2 0 4 -42.2616 -0.1145 2 0 6 -9.9383 0.0589 2 0 8 2.4088 -0.0407 2 0 10 1.1189 0.0156 2 0 12 0.7296 -0.0006 2 0 14 1.0413 -0.0121 2 0 16 -0.9034 0.0216 2 0 18 -0.7621 -0.0294 2 0 20 1.3959 0.0334 2 0 22 0.4028 -0.0260 2 1 2 42.5920 0.0738 2 1 3 -13.3331 0.0268 2 1 4 -0.9788 -0.0298 2 1 5 -10.3617 -0.0165 2 1 6 -3.6365 0.0030 2 1 7 -2.7860 0.0079 2 1 8 6.6061 0.0262 2 1 9 1.2250 -0.0175 2 1 10 3.5827 -0.0307 2 1 11 3.3128 0.0256 2 1 12 -1.5702 0.0394 2 1 13 1.5100 -0.0226 2 1 14 -0.5950 -0.0321 2 1 15 0.5780 0.0242 2 1 16 0.5030 0.0256 2 1 17 0.1806 -0.0177 2 1 18 0.1849 -0.0194 2 1 19 0.1745 0.0162 2 1 20 -0.0801 0.0127 2 1 21 0.4790 -0.0063 2 1 22 0.7415 -0.0035 2 1 23 0.7871 0.0034 2 1 24 -1.5639 -0.0033 2 2 2 -4.0261 0.0179 2 2 3 -15.7235 0.0312 2 2 4 -6.4957 -0.0303 2 2 5 -2.3779 -0.0313 2 2 6 -12.0628 0.0012 2 2 7 1.4382 0.0163 2 2 8 -1.5698 0.0021 2 2 9 1.0068 0.0018 2 2 10 3.8348 -0.0098 2 2 11 -1.4309 0.0064 2 2 12 1.4718 0.0038 2 2 13 -1.9550 -0.0024 2 2 14 -1.4816 -0.0056 2 2 15 -2.4537 -0.0011 2 2 16 -0.9993 -0.0003 2 2 17 -0.6974 0.0025 2 2 18 -0.4261 0.0053 2 2 19 0.0953 -0.0039 2 2 20 -0.5270 -0.0091 2 2 21 0.6350 0.0078 2 2 22 -0.0785 0.0048 2 2 23 1.6309 -0.0101 2 2 24 0.1913 -0.0079 2 2 25 1.7440 0.0009 2 3 2 -8.2069 0.0168 2 3 3 -6.3394 0.0060 2 3 4 5.5822 -0.0080 2 3 5 -1.0363 -0.0025 2 3 6 4.0087 0.0045 2 3 7 1.6343 -0.0060 2 3 8 -0.1588 0.0031 2 3 9 3.9261 0.0173 2 3 10 -0.0694 -0.0050 2 3 11 0.7975 -0.0183 2 3 12 0.3074 0.0089 2 3 13 0.2616 0.0094 2 3 14 -1.2327 -0.0067 2 3 15 -1.8754 -0.0074 2 3 16 -2.0524 0.0032 2 3 17 -1.5744 0.0056 2 3 18 -0.4022 0.0041 2 3 19 -0.0832 -0.0044 2 3 20 0.0381 -0.0071 2 3 21 1.0397 0.0044 2 3 22 0.9377 0.0066 2 3 23 0.1326 -0.0086 2 3 24 0.2507 -0.0097 2 4 2 -4.7770 -0.0090 2 4 3 -2.5756 0.0063 2 4 4 -2.3753 0.0153 2 4 5 2.2322 -0.0096 2 4 6 3.2742 -0.0208 2 4 7 3.8411 0.0038 2 4 8 2.5774 0.0156 2 4 9 3.8875 0.0036 2 4 10 0.3837 -0.0107 2 4 11 0.6351 -0.0075 2 4 12 -0.7468 0.0105 2 4 13 0.0125 0.0050 2 4 14 0.4328 -0.0082 2 4 15 -0.0983 -0.0014 2 4 16 -0.8972 0.0033 2 4 17 -1.0012 0.0016 2 4 18 -0.2733 0.0025 2 4 19 -0.9646 -0.0010 2 4 20 0.3994 -0.0014 2 4 21 0.6348 -0.0024 2 4 22 0.2187 0.0031 2 4 23 0.1289 -0.0018 2 4 24 1.5447 -0.0100 2 5 2 -1.3851 -0.0082 2 5 3 -0.2723 0.0076 2 5 4 -1.3172 0.0161 2 5 5 -0.8026 -0.0037 2 5 6 1.1252 -0.0148 2 5 7 -1.7074 -0.0007 2 5 8 2.6765 0.0095 2 5 9 -0.6257 0.0048 2 5 10 0.7218 -0.0031 2 5 11 0.6492 -0.0082 2 5 12 -1.5708 0.0005 2 5 13 0.3068 0.0065 2 5 14 -1.3619 -0.0008 2 5 15 0.3947 -0.0028 2 5 16 -0.0712 -0.0003 2 5 17 0.3885 -0.0003 2 5 18 -0.9237 0.0014 2 5 19 0.5788 0.0043 2 5 20 -1.1246 -0.0036 2 5 21 0.2479 -0.0032 2 5 22 -1.3881 0.0007 2 5 23 0.8539 0.0037 2 6 2 2.0216 -0.0075 2 6 3 0.6408 -0.0026 2 6 4 2.2900 0.0054 2 6 5 2.2648 0.0044 2 6 6 -0.4797 -0.0090 2 6 7 1.9805 -0.0073 2 6 8 -1.0704 0.0063 2 6 9 0.1088 0.0061 2 6 10 -0.5440 0.0017 2 6 11 -0.8690 -0.0014 2 6 12 -0.2273 -0.0066 2 6 13 -1.2302 0.0006 2 6 14 -0.2372 0.0096 2 6 15 0.6880 -0.0019 2 6 16 0.3176 -0.0055 2 6 17 -0.5400 -0.0034 2 6 18 -0.4098 0.0044 2 6 19 -0.1273 0.0053 2 6 20 -1.1322 -0.0040 2 6 21 -0.0132 -0.0015 2 6 22 -1.5174 0.0034 2 7 2 -0.1949 -0.0037 2 7 3 0.7444 0.0016 2 7 4 1.7566 0.0014 2 7 5 0.3870 0.0011 2 7 6 1.7612 -0.0003 2 7 7 1.0291 -0.0023 2 7 8 -0.3447 -0.0028 2 7 9 0.4594 0.0034 2 7 10 -0.4027 0.0085 2 7 11 0.3983 0.0002 2 7 12 -0.3293 -0.0102 2 7 13 -0.1717 0.0012 2 7 14 -0.8007 0.0092 2 7 15 -0.0342 -0.0009 2 7 16 0.2581 -0.0089 2 7 17 0.4408 0.0010 2 7 18 1.2563 0.0022 2 7 19 0.8168 0.0057 2 7 20 1.0316 0.0024 2 7 21 2.1825 -0.0010 2 8 2 -0.0715 0.0017 2 8 3 0.5342 -0.0028 2 8 4 0.0956 -0.0028 2 8 5 0.9425 0.0047 2 8 6 1.0036 0.0038 2 8 7 0.7704 -0.0070 2 8 8 0.7256 -0.0072 2 8 9 -0.2699 0.0060 2 8 10 0.4472 0.0077 2 8 11 -0.7467 -0.0048 2 8 12 -0.1504 -0.0052 2 8 13 0.6157 -0.0013 2 8 14 -1.1086 0.0073 2 8 15 0.5439 0.0014 2 8 16 0.3741 -0.0054 2 8 17 0.1732 -0.0037 2 8 18 1.0681 0.0003 2 8 19 -1.9857 0.0034 2 9 2 -0.2847 -0.0005 2 9 3 -0.1728 -0.0043 2 9 4 0.1130 -0.0010 2 9 5 0.1189 0.0038 2 9 6 -0.7357 0.0032 2 9 7 0.0624 -0.0029 2 9 8 0.5429 -0.0033 2 9 9 -0.0455 0.0033 2 9 10 1.5194 0.0034 2 9 11 -0.2578 0.0005 2 9 12 1.3292 -0.0034 2 9 13 0.7834 -0.0015 2 9 14 0.1137 0.0007 2 9 15 -1.1787 0.0029 2 9 16 0.0280 -0.0014 2 9 17 -2.3186 -0.0071 2 9 18 -0.0592 -0.0091 2 10 2 -1.0234 0.0015 2 10 3 0.0072 0.0001 2 10 4 -0.3150 -0.0017 2 10 5 1.1437 0.0002 2 10 6 0.6949 0.0023 2 10 7 0.4054 0.0005 2 10 8 -0.3218 -0.0036 2 10 9 0.0464 -0.0026 2 10 10 0.4635 -0.0002 2 10 11 0.3868 -0.0013 2 10 12 1.4280 -0.0006 2 10 13 0.7074 -0.0003 2 10 14 0.2632 0.0004 2 10 15 1.3299 0.0142 2 11 2 -0.1051 -0.0011 2 11 3 0.6734 0.0008 2 11 4 -0.9886 0.0020 2 11 5 0.5368 -0.0024 2 11 6 0.2518 -0.0017 2 11 7 0.2361 0.0038 2 11 8 0.9629 0.0044 2 11 9 -0.5706 -0.0017 2 11 10 -1.1267 -0.0032 2 11 11 -0.0889 -0.0030 2 11 12 -1.1883 -0.0076 2 12 2 -0.4135 -0.0064 2 12 3 1.3074 -0.0002 2 12 4 -0.8743 0.0055 2 12 5 0.8848 0.0011 2 12 6 -0.0755 -0.0036 2 12 7 0.2834 -0.0014 2 12 8 0.1332 -0.0001 3 0 3 -24.3740 -0.1622 3 0 5 -0.1007 0.0001 3 0 7 6.0103 0.0230 3 0 9 2.7585 -0.0460 3 0 11 2.0170 0.0412 3 0 13 1.1980 -0.0466 3 0 15 -0.8448 0.0399 3 0 17 -2.4978 -0.0348 3 0 19 -0.3664 0.0229 3 0 21 1.2583 -0.0120 3 1 3 -3.9313 -0.0008 3 1 4 -7.9103 -0.0303 3 1 5 -0.8092 -0.0306 3 1 6 1.1169 0.0111 3 1 7 7.4543 0.0394 3 1 8 3.1690 -0.0119 3 1 9 3.5203 -0.0305 3 1 10 2.0493 0.0211 3 1 11 -1.1818 0.0184 3 1 12 0.2731 -0.0113 3 1 13 -0.2216 -0.0080 3 1 14 -0.1471 0.0077 3 1 15 1.1231 -0.0048 3 1 16 0.3057 -0.0003 3 1 17 1.2451 0.0125 3 1 18 0.8371 -0.0057 3 1 19 -0.2008 -0.0134 3 1 20 0.5370 0.0078 3 1 21 0.8792 0.0184 3 1 22 -0.0258 -0.0107 3 2 3 -8.2229 -0.0143 3 2 4 0.8844 -0.0000 3 2 5 -9.8562 -0.0052 3 2 6 1.7764 -0.0109 3 2 7 -0.9938 0.0162 3 2 8 1.4265 0.0278 3 2 9 3.2203 -0.0028 3 2 10 -1.8483 -0.0140 3 2 11 0.2289 0.0034 3 2 12 -2.5283 0.0109 3 2 13 -1.9854 0.0091 3 2 14 -2.4889 -0.0129 3 2 15 -1.5712 -0.0087 3 2 16 -0.4013 0.0126 3 2 17 -0.0618 0.0144 3 2 18 0.7073 -0.0118 3 2 19 -0.5681 -0.0125 3 2 20 0.8492 0.0108 3 2 21 0.3277 0.0101 3 2 22 0.6237 -0.0093 3 2 23 1.1585 -0.0047 3 2 24 0.6837 0.0035 3 3 3 6.8955 0.0201 3 3 4 0.8713 0.0053 3 3 5 6.6387 -0.0208 3 3 6 2.6276 -0.0147 3 3 7 0.5543 0.0200 3 3 8 3.9157 0.0158 3 3 9 -1.1252 -0.0182 3 3 10 1.1069 -0.0133 3 3 11 -0.8331 0.0089 3 3 12 0.2782 0.0003 3 3 13 -1.3644 -0.0059 3 3 14 -2.0981 0.0020 3 3 15 -2.0677 -0.0021 3 3 16 -2.3341 -0.0010 3 3 17 -0.1962 0.0023 3 3 18 -1.0047 0.0021 3 3 19 0.0211 -0.0092 3 3 20 1.0084 0.0010 3 3 21 -0.2352 0.0026 3 3 22 0.6539 -0.0032 3 3 23 0.6071 0.0014 3 3 24 0.2181 -0.0072 3 4 3 -3.6284 0.0237 3 4 4 2.5151 -0.0068 3 4 5 1.4740 -0.0175 3 4 6 3.3320 0.0005 3 4 7 2.7464 0.0095 3 4 8 2.3677 0.0050 3 4 9 0.5660 0.0003 3 4 10 -0.1719 -0.0051 3 4 11 -0.8071 0.0008 3 4 12 -0.2435 -0.0005 3 4 13 -0.2792 0.0024 3 4 14 0.7884 0.0035 3 4 15 -0.7116 -0.0026 3 4 16 -0.8745 -0.0074 3 4 17 -0.4576 0.0056 3 4 18 -1.7677 0.0041 3 4 19 1.3589 -0.0037 3 4 20 -0.5526 -0.0040 3 4 21 0.2041 0.0012 3 4 22 0.3682 0.0072 3 4 23 1.0636 -0.0016 3 5 3 1.2205 0.0069 3 5 4 -1.0316 0.0087 3 5 5 0.6209 -0.0036 3 5 6 -1.0769 -0.0077 3 5 7 1.5594 -0.0063 3 5 8 -0.8392 0.0092 3 5 9 0.3881 0.0100 3 5 10 -0.0463 -0.0068 3 5 11 -1.2538 -0.0090 3 5 12 -0.7383 0.0035 3 5 13 -1.7148 0.0056 3 5 14 0.5461 0.0039 3 5 15 -0.5474 -0.0073 3 5 16 0.2955 -0.0063 3 5 17 -0.7707 0.0052 3 5 18 0.7980 0.0055 3 5 19 -0.3192 -0.0025 3 5 20 -0.0149 -0.0042 3 5 21 -0.5394 0.0044 3 5 22 0.5598 0.0043 3 6 3 2.0943 -0.0015 3 6 4 2.4282 0.0045 3 6 5 0.8415 0.0021 3 6 6 1.8070 -0.0065 3 6 7 -0.8699 -0.0053 3 6 8 0.1141 0.0023 3 6 9 -0.0356 0.0124 3 6 10 -0.5316 0.0014 3 6 11 0.4742 -0.0123 3 6 12 -1.3911 -0.0028 3 6 13 -0.0758 0.0109 3 6 14 0.8121 0.0024 3 6 15 0.5908 -0.0063 3 6 16 0.7486 -0.0042 3 6 17 0.6936 -0.0006 3 6 18 -0.4006 0.0042 3 6 19 0.0185 -0.0011 3 6 20 0.0125 0.0010 3 6 21 -0.8406 0.0026 3 7 3 1.1351 -0.0060 3 7 4 0.2593 0.0037 3 7 5 1.6453 0.0073 3 7 6 0.3717 -0.0031 3 7 7 -0.6600 -0.0078 3 7 8 0.6037 0.0023 3 7 9 -1.5750 0.0084 3 7 10 0.1039 0.0017 3 7 11 0.3168 -0.0092 3 7 12 0.0677 -0.0012 3 7 13 0.1962 0.0057 3 7 14 -0.2066 0.0014 3 7 15 0.2848 0.0023 3 7 16 0.8985 -0.0023 3 7 17 0.8081 -0.0048 3 7 18 0.1298 0.0029 3 7 19 1.6125 0.0062 3 7 20 1.2475 0.0052 3 8 3 0.4092 -0.0030 3 8 4 0.8946 0.0045 3 8 5 0.8318 0.0032 3 8 6 0.1740 -0.0041 3 8 7 0.3311 -0.0041 3 8 8 0.0950 0.0005 3 8 9 -0.2141 0.0039 3 8 10 -0.8299 0.0030 3 8 11 0.4915 -0.0011 3 8 12 -0.4618 -0.0051 3 8 13 -0.7068 -0.0029 3 8 14 0.0917 0.0049 3 8 15 -0.2644 0.0026 3 8 16 0.1436 -0.0043 3 8 17 1.0771 -0.0094 3 8 18 -0.8355 -0.0025 3 8 19 0.4439 0.0063 3 9 3 0.5476 -0.0005 3 9 4 0.0612 -0.0026 3 9 5 0.2210 0.0016 3 9 6 -0.2448 0.0024 3 9 7 0.2194 -0.0004 3 9 8 -0.5031 -0.0025 3 9 9 0.1180 -0.0011 3 9 10 -0.1626 0.0050 3 9 11 0.9179 0.0048 3 9 12 0.0262 -0.0043 3 9 13 0.6918 -0.0023 3 9 14 -0.5735 0.0067 3 9 15 -0.5382 0.0047 3 9 16 -2.1479 -0.0002 3 9 17 -0.2135 -0.0144 3 10 3 -0.5091 0.0002 3 10 4 0.9637 -0.0018 3 10 5 0.7861 -0.0003 3 10 6 1.2317 0.0025 3 10 7 0.4680 0.0017 3 10 8 -0.4353 -0.0033 3 10 9 0.3258 -0.0026 3 10 10 -0.6257 0.0022 3 10 11 0.8034 0.0004 3 10 12 -0.1373 -0.0030 3 10 13 0.6619 -0.0018 3 10 14 0.7243 0.0159 3 11 3 -1.3530 0.0053 3 11 4 -0.7755 -0.0030 3 11 5 -0.7354 -0.0043 3 11 6 -0.2017 0.0018 3 11 7 0.2255 -0.0014 3 11 8 0.4550 0.0013 3 11 9 -1.1861 0.0008 3 11 10 0.3255 0.0018 3 11 11 -1.9449 -0.0014 3 12 3 -1.0551 -0.0000 3 12 5 -0.2195 0.0050 3 12 6 -0.9968 -0.0013 3 12 7 0.5918 -0.0099 4 0 4 10.5443 -0.0427 4 0 6 8.9384 0.1013 4 0 8 2.3732 -0.0477 4 0 10 1.5758 0.0394 4 0 12 0.3416 -0.0190 4 0 14 -0.9738 0.0075 4 0 16 -2.5684 0.0053 4 0 18 -1.8539 -0.0164 4 0 20 1.4004 0.0190 4 1 4 1.3128 -0.0743 4 1 5 1.7892 -0.0224 4 1 6 8.6334 0.0254 4 1 7 3.2172 0.0185 4 1 8 3.9029 -0.0112 4 1 9 0.6831 -0.0032 4 1 10 -0.8320 -0.0176 4 1 11 -1.1162 0.0094 4 1 12 0.1981 0.0203 4 1 13 -1.1513 -0.0172 4 1 14 0.3884 -0.0294 4 1 15 -0.4052 0.0168 4 1 16 1.6006 0.0273 4 1 17 0.8288 -0.0195 4 1 18 -0.4348 -0.0204 4 1 19 1.0888 0.0120 4 1 20 0.8612 0.0128 4 1 21 -0.0180 -0.0105 4 1 22 -0.3766 -0.0112 4 1 23 -0.6910 0.0080 4 2 4 -7.8101 -0.0229 4 2 5 1.6198 -0.0271 4 2 6 -0.8016 0.0296 4 2 7 0.2311 0.0260 4 2 8 2.2927 -0.0050 4 2 9 -1.9824 -0.0151 4 2 10 -0.7352 0.0011 4 2 11 -2.5441 -0.0008 4 2 12 -2.1158 0.0094 4 2 13 -2.2135 -0.0060 4 2 14 -1.9625 -0.0058 4 2 15 -0.4347 0.0037 4 2 16 -0.0600 0.0067 4 2 17 0.1718 -0.0034 4 2 18 -0.1270 -0.0002 4 2 19 0.2142 -0.0012 4 2 20 0.1407 -0.0005 4 2 21 -0.3381 0.0037 4 2 22 1.6571 0.0045 4 2 23 -0.4680 0.0016 4 2 24 0.6572 -0.0048 4 3 4 6.4394 -0.0191 4 3 5 4.3781 -0.0090 4 3 6 0.6197 0.0127 4 3 7 3.3857 0.0039 4 3 8 -2.4616 -0.0062 4 3 9 0.6163 0.0031 4 3 10 -1.8094 -0.0035 4 3 11 0.3932 -0.0130 4 3 12 -1.5265 0.0061 4 3 13 -0.8587 0.0139 4 3 14 -1.5953 -0.0069 4 3 15 -1.4016 -0.0079 4 3 16 -0.4907 0.0038 4 3 17 -0.9570 0.0061 4 3 18 0.4567 -0.0036 4 3 19 0.5663 -0.0038 4 3 20 -1.4240 0.0000 4 3 21 0.9850 0.0029 4 3 22 0.1302 0.0106 4 3 23 0.6597 -0.0094 4 4 4 0.1440 0.0072 4 4 5 2.1494 -0.0057 4 4 6 2.3007 -0.0137 4 4 7 1.1666 0.0073 4 4 8 0.8453 0.0170 4 4 9 -0.9920 -0.0026 4 4 10 -0.4204 -0.0141 4 4 11 -1.4823 -0.0026 4 4 12 -0.5146 0.0108 4 4 13 1.0515 0.0075 4 4 14 -0.2181 -0.0078 4 4 15 0.2224 -0.0075 4 4 16 -0.3163 0.0034 4 4 17 -1.4667 0.0037 4 4 18 1.8680 -0.0055 4 4 19 -1.7614 0.0001 4 4 20 0.9070 0.0006 4 4 21 -0.0823 0.0045 4 4 22 0.2149 0.0071 4 5 4 1.2117 0.0077 4 5 5 -1.1818 -0.0074 4 5 6 -0.2372 -0.0158 4 5 7 -0.6574 0.0032 4 5 8 -0.4866 0.0166 4 5 9 0.2554 -0.0013 4 5 10 -0.4557 -0.0097 4 5 11 -1.2093 -0.0018 4 5 12 -0.7863 0.0045 4 5 13 -0.4489 0.0064 4 5 14 -0.6745 -0.0020 4 5 15 0.0138 -0.0075 4 5 16 -0.5139 0.0016 4 5 17 0.7254 0.0006 4 5 18 0.6449 -0.0006 4 5 19 0.2333 0.0034 4 5 20 1.1457 0.0019 4 5 21 -0.1269 0.0000 4 5 22 -0.1556 -0.0037 4 6 4 2.0361 0.0074 4 6 5 1.1263 -0.0000 4 6 6 0.2431 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0.0040 7 9 10 0.1869 0.0029 7 9 11 -0.1997 -0.0024 7 9 12 -0.7239 -0.0092 7 9 13 -0.8865 0.0080 7 10 7 -0.3441 -0.0008 7 10 8 -0.5373 -0.0086 7 10 9 0.5323 0.0049 7 10 10 -0.1818 0.0004 8 0 8 -0.8223 -0.0071 8 0 10 2.1935 0.0536 8 0 12 1.7845 -0.0261 8 0 14 -0.5954 0.0224 8 0 16 0.8527 -0.0165 8 0 18 0.9041 0.0050 8 0 20 0.5027 0.0036 8 1 8 -1.8887 -0.0485 8 1 9 0.9687 -0.0057 8 1 10 -1.9496 0.0210 8 1 11 0.2751 0.0100 8 1 12 -0.6008 -0.0105 8 1 13 0.9816 0.0004 8 1 14 -1.9668 -0.0084 8 1 15 1.3219 0.0025 8 1 16 -0.7378 0.0088 8 1 17 0.1094 -0.0051 8 1 18 2.1667 -0.0162 8 1 19 -1.4133 0.0132 8 1 20 2.8138 0.0047 8 2 8 0.4633 -0.0173 8 2 9 0.7503 -0.0171 8 2 10 0.9570 0.0249 8 2 11 0.9531 0.0163 8 2 12 1.4568 -0.0070 8 2 13 -0.8197 -0.0081 8 2 14 0.5913 0.0017 8 2 15 -0.2999 0.0015 8 2 16 -1.1559 0.0032 8 2 17 0.0572 -0.0069 8 2 18 0.2186 0.0012 8 2 19 1.1358 -0.0022 8 3 8 0.3711 -0.0187 8 3 9 0.1583 -0.0089 8 3 10 0.0209 0.0131 8 3 11 0.9752 0.0062 8 3 12 0.0869 -0.0063 8 3 13 -0.0397 -0.0025 8 3 14 1.3135 0.0021 8 3 15 0.3519 -0.0039 8 3 16 0.0013 0.0021 8 3 17 -0.8440 0.0028 8 3 18 -0.2476 0.0031 8 4 8 0.4053 0.0005 8 4 9 -0.2133 -0.0041 8 4 10 1.0875 -0.0085 8 4 11 0.8274 0.0078 8 4 12 -0.0514 0.0081 8 4 13 0.2229 -0.0064 8 4 14 -0.5726 -0.0059 8 4 15 -0.8379 -0.0031 8 4 16 -0.3144 0.0016 8 4 17 0.8573 0.0083 8 5 8 -1.3836 0.0060 8 5 9 -0.3686 -0.0070 8 5 10 -0.9268 -0.0131 8 5 11 -0.1007 0.0048 8 5 12 1.0186 0.0123 8 5 13 0.7648 -0.0005 8 5 14 0.1875 -0.0070 8 5 15 -1.1204 -0.0039 8 5 16 0.3519 0.0068 8 5 17 -0.5071 0.0052 8 5 18 0.8535 -0.0059 8 6 8 0.5817 0.0060 8 6 9 0.5339 -0.0027 8 6 10 -0.0257 -0.0067 8 6 11 -0.2232 -0.0003 8 6 12 0.7745 0.0108 8 6 13 -0.4352 0.0071 8 6 14 1.6250 -0.0099 8 6 15 0.4533 -0.0053 8 6 16 0.7393 0.0009 8 6 17 -1.1727 -0.0107 8 7 8 0.6848 0.0067 8 7 9 -1.2162 0.0007 8 7 10 -0.7370 -0.0044 8 7 11 -0.1695 -0.0079 8 7 12 -1.2524 0.0044 8 7 13 0.0395 0.0052 8 7 14 0.1018 -0.0005 8 7 15 0.4099 0.0017 8 8 8 -0.0413 0.0042 8 8 9 1.2888 0.0034 8 8 10 -0.1990 -0.0017 8 8 11 1.0311 -0.0054 8 8 12 -0.8597 -0.0082 8 8 13 1.9442 0.0054 8 9 8 -0.0452 0.0017 8 9 9 0.4772 0.0078 8 9 10 0.0645 0.0076 8 9 11 0.1240 -0.0065 8 10 8 0.1110 -0.0009 9 0 9 2.4945 0.0892 9 0 11 2.8291 -0.0115 9 0 13 0.4497 0.0005 9 0 15 0.1833 0.0087 9 0 17 -0.6334 -0.0138 9 1 9 -1.3963 0.0257 9 1 10 0.6823 0.0178 9 1 11 -0.5072 0.0103 9 1 12 -0.1969 -0.0072 9 1 13 -0.8674 -0.0102 9 1 14 0.6247 0.0034 9 1 15 0.3578 0.0139 9 1 16 0.3701 -0.0069 9 1 17 2.4592 -0.0111 9 1 18 -0.9486 0.0077 9 1 19 2.5997 -0.0061 9 2 9 1.4316 0.0183 9 2 10 1.8201 0.0018 9 2 11 0.7529 -0.0048 9 2 12 -0.3563 -0.0003 9 2 13 -0.3925 -0.0072 9 2 14 -0.5690 -0.0101 9 2 15 -1.9490 -0.0001 9 2 16 0.7363 0.0054 9 2 17 -0.0840 -0.0019 9 2 18 1.3945 0.0010 9 3 9 0.7558 -0.0068 9 3 10 1.2762 -0.0012 9 3 11 0.7429 0.0085 9 3 12 1.0111 0.0050 9 3 13 1.7276 -0.0097 9 3 14 -0.2154 -0.0067 9 3 15 0.6882 0.0115 9 3 16 -0.0895 0.0039 9 3 17 -0.5851 -0.0044 9 3 18 -1.0536 -0.0101 9 4 9 -0.0116 -0.0194 9 4 10 0.3317 0.0042 9 4 11 -0.5032 0.0156 9 4 12 0.7757 -0.0017 9 4 13 -0.8769 -0.0086 9 4 14 -0.5810 -0.0053 9 4 15 0.2505 0.0061 9 4 16 0.3239 0.0071 9 4 17 -1.0588 -0.0033 9 5 9 -0.9697 -0.0135 9 5 10 -0.8259 -0.0028 9 5 11 0.5934 0.0081 9 5 12 0.0261 0.0034 9 5 13 -0.1007 0.0024 9 5 14 -0.4662 -0.0029 9 5 15 -0.5456 -0.0022 9 5 16 -0.9721 0.0077 9 6 9 0.4849 -0.0011 9 6 10 0.9368 -0.0032 9 6 11 0.2018 -0.0034 9 6 12 -0.1438 0.0085 9 6 13 1.1309 0.0022 9 6 14 0.3240 -0.0074 9 6 15 -0.1789 -0.0054 9 7 9 -0.2805 0.0058 9 7 10 -0.4928 -0.0104 9 7 11 -1.0802 -0.0063 9 7 12 0.3481 0.0054 9 7 13 -0.0954 -0.0017 9 7 14 -0.2798 0.0069 9 8 9 0.3652 0.0038 9 8 10 -0.2303 -0.0008 9 8 11 -0.6574 -0.0087 9 8 12 0.9754 -0.0003 9 9 9 -0.2940 0.0113 10 0 10 1.0990 -0.0075 10 0 12 -0.1370 -0.0300 10 0 14 -0.9005 0.0173 10 0 16 -1.8648 -0.0133 10 1 10 0.6438 0.0317 10 1 11 -1.0676 0.0006 10 1 12 0.3574 -0.0095 10 1 13 -0.8478 -0.0077 10 1 14 1.0277 0.0094 10 1 15 0.3286 0.0019 10 1 16 1.5240 -0.0007 10 1 17 0.0463 -0.0061 10 2 10 -0.1861 0.0094 10 2 11 0.4210 0.0099 10 2 12 -1.3673 -0.0170 10 2 13 -0.9230 -0.0163 10 2 14 -1.5029 0.0069 10 2 15 0.2234 0.0099 10 2 16 -0.1256 -0.0039 10 2 17 0.8012 0.0095 10 3 10 0.8242 0.0116 10 3 11 2.1979 0.0089 10 3 12 0.9036 -0.0145 10 3 13 0.4881 -0.0044 10 3 14 0.7573 0.0102 10 3 15 0.1956 -0.0014 10 3 16 0.0250 -0.0056 10 3 17 0.2498 -0.0032 10 4 10 -0.2152 0.0046 10 4 11 0.8422 0.0039 10 4 12 -0.4433 0.0009 10 4 13 0.7148 -0.0023 10 4 14 0.6180 -0.0037 10 4 15 -0.0407 0.0033 10 4 16 -0.1004 0.0092 10 5 10 0.0112 -0.0034 10 5 11 -0.8840 0.0020 10 5 12 -0.1741 0.0132 10 5 13 -0.0509 0.0022 10 5 14 -1.2148 -0.0141 10 5 15 -0.1106 0.0114 10 6 10 -0.3871 -0.0115 10 6 11 0.0436 0.0000 10 6 12 0.3821 0.0097 10 6 13 -0.7882 -0.0095 10 6 14 -0.6695 -0.0020 10 7 10 -0.2584 -0.0073 10 7 11 1.1877 0.0020 10 7 12 -0.0707 -0.0086 10 8 10 -0.0782 -0.0029 11 0 11 -0.8414 -0.0556 11 0 13 -0.3489 0.0148 11 0 15 -0.8245 0.0048 11 1 11 0.2393 -0.0216 11 1 12 -1.0834 -0.0137 11 1 13 0.7951 -0.0028 11 1 14 0.2625 0.0073 11 1 15 0.4138 -0.0019 11 2 11 -2.1457 -0.0135 11 2 12 -0.7330 -0.0056 11 2 13 -1.3175 0.0074 11 2 14 -0.2337 0.0034 11 2 15 -0.1665 0.0044 11 3 11 -0.0566 0.0012 11 3 12 0.5524 -0.0006 11 3 13 -0.1152 -0.0005 11 3 14 -0.1357 -0.0073 11 3 15 0.3728 0.0061 11 4 11 0.2764 0.0116 11 4 12 1.0258 0.0013 11 4 13 0.8931 -0.0087 11 4 14 0.1832 -0.0011 11 5 11 0.2849 0.0083 11 5 12 0.1135 0.0074 11 5 13 -1.0779 -0.0185 11 6 11 0.0984 0.0075 11 6 12 -1.1434 -0.0092 12 0 12 1.0482 0.0156 12 1 12 1.4982 -0.0209 12 1 13 0.3623 0.0030 12 2 12 -1.4151 -0.0078 12 2 13 0.4547 -0.0005 12 3 12 -0.8549 -0.0032 12 4 12 0.9461 0.0068 0 0 0 0.0 0.0 ; _shelx_fab_checksum 48363 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, 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 0.53464(4) 0.37313(6) 0.72827(3) 0.0531(2) Uani 1 1 d . . . . . O1 O 0.57362(12) 0.37006(18) 0.67079(9) 0.0733(5) Uani 1 1 d . . . . . C1 C 0.36662(14) 0.4758(2) 0.76216(10) 0.0408(5) Uani 1 1 d . . . . . C8 C 0.26651(16) 0.5169(2) 0.61049(11) 0.0471(6) Uani 1 1 d . . . . . C16 C 0.40763(15) 0.4370(2) 0.70771(11) 0.0438(5) Uani 1 1 d . . . . . C6 C 0.33092(15) 0.3811(2) 0.79762(11) 0.0471(6) Uani 1 1 d . . . . . H6 H 0.3307 0.2902 0.7869 0.057 Uiso 1 1 calc R U . . . C13 C 0.18762(16) 0.5359(2) 0.63738(11) 0.0496(6) Uani 1 1 d . . . . . H13 H 0.1944 0.5075 0.6797 0.059 Uiso 1 1 calc R U . . . C4 C 0.29481(17) 0.5539(3) 0.86730(11) 0.0540(6) Uani 1 1 d . U . . . C17 C 0.53624(16) 0.2069(2) 0.76237(12) 0.0511(6) Uani 1 1 d . . . . . C12 C 0.10001(17) 0.5958(2) 0.60248(12) 0.0566(6) Uani 1 1 d . . . . . H12 H 0.0489 0.6068 0.6219 0.068 Uiso 1 1 calc R U . . . C11 C 0.08519(19) 0.6405(2) 0.53914(13) 0.0622(7) Uani 1 1 d . . . . . C15 C 0.36374(17) 0.4582(2) 0.64423(12) 0.0501(6) Uani 1 1 d . . . . . H15 H 0.4014 0.4311 0.6170 0.060 Uiso 1 1 calc R U . . . C3 C 0.33103(17) 0.6487(2) 0.83173(12) 0.0584(6) Uani 1 1 d . U . . . H3 H 0.3318 0.7394 0.8429 0.070 Uiso 1 1 calc R U . . . C23 C 0.60838(16) 0.4787(2) 0.79174(13) 0.0552(7) Uani 1 1 d . . . . . C5 C 0.29543(16) 0.4212(3) 0.84904(12) 0.0554(6) Uani 1 1 d . . . . . H5 H 0.2713 0.3560 0.8718 0.066 Uiso 1 1 calc R U . . . C2 C 0.36593(16) 0.6103(2) 0.78015(12) 0.0523(6) Uani 1 1 d . . . . . H2 H 0.3894 0.6758 0.7571 0.063 Uiso 1 1 calc R U . . . C22 C 0.46012(18) 0.1154(3) 0.73578(13) 0.0604(7) Uani 1 1 d . . . . . H22 H 0.4028 0.1451 0.7048 0.073 Uiso 1 1 calc R U . . . C9 C 0.2501(2) 0.5564(3) 0.54587(12) 0.0688(8) Uani 1 1 d . . . . . H9 H 0.2994 0.5414 0.5253 0.083 Uiso 1 1 calc R U . . . C28 C 0.59654(19) 0.4851(3) 0.85386(14) 0.0671(7) Uani 1 1 d . . . . . H28 H 0.5485 0.4316 0.8642 0.081 Uiso 1 1 calc R U . . . C18 C 0.62008(17) 0.1582(3) 0.80908(13) 0.0662(7) Uani 1 1 d . . . . . H18 H 0.6721 0.2167 0.8286 0.079 Uiso 1 1 calc R U . . . C10 C 0.1614(2) 0.6175(3) 0.51198(13) 0.0771(8) Uani 1 1 d . . . . . H10 H 0.1533 0.6439 0.4692 0.092 Uiso 1 1 calc R U . . . C19 C 0.6268(2) 0.0235(3) 0.82675(15) 0.0782(8) Uani 1 1 d . . . . . H19 H 0.6837 -0.0075 0.8576 0.094 Uiso 1 1 calc R U . . . C20 C 0.5516(2) -0.0638(3) 0.79968(15) 0.0779(9) Uani 1 1 d . . . . . H20 H 0.5568 -0.1541 0.8119 0.093 Uiso 1 1 calc R U . . . C7 C 0.2559(2) 0.5971(3) 0.92333(13) 0.0859(9) Uani 1 1 d . . . . . H7A H 0.3112 0.6114 0.9614 0.129 Uiso 1 1 calc R U . . . H7B H 0.2133 0.5279 0.9320 0.129 Uiso 1 1 calc R U . . . H7C H 0.2187 0.6793 0.9122 0.129 Uiso 1 1 calc R U . . . C27 C 0.6553(2) 0.5702(3) 0.90060(15) 0.0832(9) Uani 1 1 d . . . . . H27 H 0.6460 0.5746 0.9418 0.100 Uiso 1 1 calc R U . . . C24 C 0.6817(2) 0.5588(3) 0.77839(16) 0.0763(8) Uani 1 1 d . . . . . H24 H 0.6913 0.5559 0.7372 0.092 Uiso 1 1 calc R U . . . C14 C -0.0100(2) 0.7123(3) 0.50340(14) 0.0917(10) Uani 1 1 d . . . . . H14A H -0.0646 0.6776 0.5175 0.138 Uiso 1 1 calc R U . . . H14B H -0.0232 0.6978 0.4575 0.138 Uiso 1 1 calc R U . . . H14C H -0.0029 0.8072 0.5125 0.138 Uiso 1 1 calc R U . . . C21 C 0.4675(2) -0.0172(3) 0.75402(15) 0.0732(8) Uani 1 1 d . . . . . H21 H 0.4155 -0.0763 0.7355 0.088 Uiso 1 1 calc R U . . . C26 C 0.7281(2) 0.6487(3) 0.8859(2) 0.0988(11) Uani 1 1 d . . . . . H26 H 0.7683 0.7052 0.9172 0.119 Uiso 1 1 calc R U . . . C25 C 0.7403(2) 0.6423(3) 0.8249(2) 0.1026(12) Uani 1 1 d . . . . . H25 H 0.7889 0.6952 0.8148 0.123 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 0.0388(3) 0.0607(4) 0.0629(5) 0.0119(3) 0.0193(3) 0.0076(3) O1 0.0604(11) 0.0958(14) 0.0750(12) 0.0200(10) 0.0374(10) 0.0221(10) C1 0.0310(11) 0.0432(13) 0.0450(13) 0.0045(11) 0.0055(10) 0.0021(9) C8 0.0481(14) 0.0503(14) 0.0426(14) 0.0033(11) 0.0124(11) 0.0039(11) C16 0.0408(13) 0.0429(13) 0.0502(15) 0.0073(11) 0.0171(11) 0.0038(10) C6 0.0450(13) 0.0424(13) 0.0542(15) 0.0034(11) 0.0144(12) -0.0008(11) C13 0.0483(14) 0.0528(14) 0.0436(14) 0.0033(11) 0.0066(11) 0.0041(11) C4 0.0454(14) 0.0692(17) 0.0431(14) -0.0032(12) 0.0056(11) 0.0115(11) C17 0.0351(13) 0.0572(15) 0.0617(16) 0.0073(12) 0.0150(12) 0.0115(11) C12 0.0468(15) 0.0586(15) 0.0591(17) -0.0050(13) 0.0066(12) 0.0033(11) C11 0.0644(18) 0.0564(16) 0.0542(17) 0.0048(13) -0.0015(14) 0.0057(13) C15 0.0471(14) 0.0544(15) 0.0531(15) 0.0059(12) 0.0209(12) 0.0052(11) C3 0.0596(16) 0.0506(15) 0.0587(17) -0.0089(11) 0.0066(13) 0.0036(11) C23 0.0357(13) 0.0541(15) 0.0752(19) 0.0144(13) 0.0146(12) 0.0006(11) C5 0.0475(15) 0.0647(17) 0.0559(16) 0.0135(13) 0.0181(13) 0.0020(12) C2 0.0507(14) 0.0477(15) 0.0571(16) 0.0059(12) 0.0130(12) -0.0033(11) C22 0.0450(15) 0.0621(17) 0.0695(18) -0.0036(14) 0.0086(13) 0.0077(13) C9 0.0696(19) 0.089(2) 0.0512(17) 0.0139(15) 0.0224(14) 0.0129(15) C28 0.0476(15) 0.0745(19) 0.071(2) 0.0070(16) 0.0041(14) -0.0072(13) C18 0.0389(14) 0.0718(19) 0.083(2) 0.0144(15) 0.0104(13) 0.0029(12) C10 0.089(2) 0.088(2) 0.0485(17) 0.0198(15) 0.0109(16) 0.0133(18) C19 0.0577(18) 0.074(2) 0.098(2) 0.0287(18) 0.0142(16) 0.0191(16) C20 0.067(2) 0.0527(17) 0.113(3) 0.0138(17) 0.0230(18) 0.0112(15) C7 0.078(2) 0.119(3) 0.0597(18) -0.0085(17) 0.0171(16) 0.0165(18) C27 0.066(2) 0.088(2) 0.083(2) -0.0010(18) 0.0003(17) 0.0016(17) C24 0.0558(18) 0.0735(19) 0.104(2) 0.0100(18) 0.0306(17) -0.0097(15) C14 0.077(2) 0.089(2) 0.085(2) 0.0164(17) -0.0165(17) 0.0212(17) C21 0.0649(18) 0.0522(16) 0.098(2) -0.0044(16) 0.0168(17) -0.0007(14) C26 0.059(2) 0.086(2) 0.136(3) -0.012(2) 0.002(2) -0.0087(17) C25 0.067(2) 0.084(2) 0.160(4) 0.000(3) 0.037(2) -0.0245(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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_ _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 C16 111.71(10) . . ? O1 P1 C17 110.72(10) . . ? O1 P1 C23 112.10(11) . . ? C17 P1 C16 108.43(10) . . ? C23 P1 C16 106.89(11) . . ? C23 P1 C17 106.76(11) . . ? C6 C1 C16 122.23(19) . . ? C6 C1 C2 117.7(2) . . ? C2 C1 C16 120.01(19) . . ? C13 C8 C15 125.4(2) . . ? C13 C8 C9 116.6(2) . . ? C9 C8 C15 118.0(2) . . ? C1 C16 P1 117.83(16) . . ? C15 C16 P1 115.67(17) . . ? C15 C16 C1 126.1(2) . . ? C1 C6 H6 119.8 . . ? C1 C6 C5 120.4(2) . . ? C5 C6 H6 119.8 . . ? C8 C13 H13 119.4 . . ? C12 C13 C8 121.2(2) . . ? C12 C13 H13 119.4 . . ? C3 C4 C7 120.8(2) . . ? C5 C4 C3 117.2(2) . . ? C5 C4 C7 122.0(2) . . ? C22 C17 P1 120.76(18) . . ? C22 C17 C18 117.1(2) . . ? C18 C17 P1 121.35(19) . . ? C13 C12 H12 118.9 . . ? C13 C12 C11 122.2(2) . . ? C11 C12 H12 118.9 . . ? C12 C11 C14 120.8(3) . . ? C10 C11 C12 116.5(2) . . ? C10 C11 C14 122.7(3) . . ? C8 C15 H15 114.5 . . ? C16 C15 C8 130.9(2) . . ? C16 C15 H15 114.5 . . ? C4 C3 H3 119.4 . . ? C2 C3 C4 121.2(2) . . ? C2 C3 H3 119.4 . . ? C28 C23 P1 123.75(18) . . ? C24 C23 P1 118.4(2) . . ? C24 C23 C28 117.9(3) . . ? C6 C5 H5 118.9 . . ? C4 C5 C6 122.2(2) . . ? C4 C5 H5 118.9 . . ? C1 C2 H2 119.4 . . ? C3 C2 C1 121.2(2) . . ? C3 C2 H2 119.4 . . ? C17 C22 H22 119.2 . . ? C21 C22 C17 121.6(2) . . ? C21 C22 H22 119.2 . . ? C8 C9 H9 119.5 . . ? C10 C9 C8 120.9(2) . . ? C10 C9 H9 119.5 . . ? C23 C28 H28 119.6 . . ? C27 C28 C23 120.9(3) . . ? C27 C28 H28 119.6 . . ? C17 C18 H18 119.7 . . ? C19 C18 C17 120.6(2) . . ? C19 C18 H18 119.7 . . ? C11 C10 C9 122.4(2) . . ? C11 C10 H10 118.8 . . ? C9 C10 H10 118.8 . . ? C18 C19 H19 119.5 . . ? C20 C19 C18 121.0(3) . . ? C20 C19 H19 119.5 . . ? C19 C20 H20 120.4 . . ? C19 C20 C21 119.3(3) . . ? C21 C20 H20 120.4 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C28 C27 H27 120.1 . . ? C26 C27 C28 119.9(3) . . ? C26 C27 H27 120.1 . . ? C23 C24 H24 119.4 . . ? C25 C24 C23 121.1(3) . . ? C25 C24 H24 119.4 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C22 C21 C20 120.4(3) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C27 C26 H26 120.3 . . ? C25 C26 C27 119.4(3) . . ? C25 C26 H26 120.3 . . ? C24 C25 H25 119.6 . . ? C26 C25 C24 120.8(3) . . ? C26 C25 H25 119.6 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P1 O1 1.4832(17) . ? P1 C16 1.815(2) . ? P1 C17 1.801(2) . ? P1 C23 1.792(3) . ? C1 C16 1.490(3) . ? C1 C6 1.388(3) . ? C1 C2 1.390(3) . ? C8 C13 1.394(3) . ? C8 C15 1.464(3) . ? C8 C9 1.395(3) . ? C16 C15 1.341(3) . ? C6 H6 0.9300 . ? C6 C5 1.390(3) . ? C13 H13 0.9300 . ? C13 C12 1.374(3) . ? C4 C3 1.394(3) . ? C4 C5 1.374(3) . ? C4 C7 1.515(3) . ? C17 C22 1.390(3) . ? C17 C18 1.392(3) . ? C12 H12 0.9300 . ? C12 C11 1.387(3) . ? C11 C10 1.370(4) . ? C11 C14 1.510(3) . ? C15 H15 0.9300 . ? C3 H3 0.9300 . ? C3 C2 1.384(3) . ? C23 C28 1.390(3) . ? C23 C24 1.389(3) . ? C5 H5 0.9300 . ? C2 H2 0.9300 . ? C22 H22 0.9300 . ? C22 C21 1.368(3) . ? C9 H9 0.9300 . ? C9 C10 1.383(3) . ? C28 H28 0.9300 . ? C28 C27 1.386(4) . ? C18 H18 0.9300 . ? C18 C19 1.384(3) . ? C10 H10 0.9300 . ? C19 H19 0.9300 . ? C19 C20 1.357(4) . ? C20 H20 0.9300 . ? C20 C21 1.376(4) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C27 H27 0.9300 . ? C27 C26 1.386(4) . ? C24 H24 0.9300 . ? C24 C25 1.372(4) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C21 H21 0.9300 . ? C26 H26 0.9300 . ? C26 C25 1.369(4) . ? C25 H25 0.9300 . ? 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 C16 C15 C8 -175.16(19) . . . . ? P1 C17 C22 C21 169.5(2) . . . . ? P1 C17 C18 C19 -169.0(2) . . . . ? P1 C23 C28 C27 -179.2(2) . . . . ? P1 C23 C24 C25 179.7(2) . . . . ? O1 P1 C16 C1 -166.24(15) . . . . ? O1 P1 C16 C15 6.8(2) . . . . ? O1 P1 C17 C22 -81.7(2) . . . . ? O1 P1 C17 C18 88.2(2) . . . . ? O1 P1 C23 C28 -170.96(19) . . . . ? O1 P1 C23 C24 9.0(2) . . . . ? C1 C16 C15 C8 -2.8(4) . . . . ? C1 C6 C5 C4 -0.6(3) . . . . ? C8 C13 C12 C11 -0.1(4) . . . . ? C8 C9 C10 C11 -1.0(4) . . . . ? C16 P1 C17 C22 41.2(2) . . . . ? C16 P1 C17 C18 -148.94(19) . . . . ? C16 P1 C23 C28 66.3(2) . . . . ? C16 P1 C23 C24 -113.7(2) . . . . ? C16 C1 C6 C5 178.49(19) . . . . ? C16 C1 C2 C3 -178.1(2) . . . . ? C6 C1 C16 P1 -79.3(2) . . . . ? C6 C1 C16 C15 108.5(3) . . . . ? C6 C1 C2 C3 0.1(3) . . . . ? C13 C8 C15 C16 -15.9(4) . . . . ? C13 C8 C9 C10 3.2(4) . . . . ? C13 C12 C11 C10 2.3(4) . . . . ? C13 C12 C11 C14 -176.9(2) . . . . ? C4 C3 C2 C1 -0.3(3) . . . . ? C17 P1 C16 C1 71.48(18) . . . . ? C17 P1 C16 C15 -115.52(19) . . . . ? C17 P1 C23 C28 -49.6(2) . . . . ? C17 P1 C23 C24 130.40(19) . . . . ? C17 C22 C21 C20 0.0(4) . . . . ? C17 C18 C19 C20 -0.8(4) . . . . ? C12 C11 C10 C9 -1.7(4) . . . . ? C15 C8 C13 C12 177.9(2) . . . . ? C15 C8 C9 C10 -177.4(2) . . . . ? C3 C4 C5 C6 0.4(3) . . . . ? C23 P1 C16 C1 -43.27(19) . . . . ? C23 P1 C16 C15 129.73(19) . . . . ? C23 P1 C17 C22 156.07(18) . . . . ? C23 P1 C17 C18 -34.1(2) . . . . ? C23 C28 C27 C26 -1.0(4) . . . . ? C23 C24 C25 C26 0.1(5) . . . . ? C5 C4 C3 C2 0.1(3) . . . . ? C2 C1 C16 P1 98.8(2) . . . . ? C2 C1 C16 C15 -73.3(3) . . . . ? C2 C1 C6 C5 0.3(3) . . . . ? C22 C17 C18 C19 1.2(4) . . . . ? C9 C8 C13 C12 -2.7(3) . . . . ? C9 C8 C15 C16 164.8(2) . . . . ? C28 C23 C24 C25 -0.4(4) . . . . ? C28 C27 C26 C25 0.8(5) . . . . ? C18 C17 C22 C21 -0.8(4) . . . . ? C18 C19 C20 C21 0.0(4) . . . . ? C19 C20 C21 C22 0.4(4) . . . . ? C7 C4 C3 C2 -179.5(2) . . . . ? C7 C4 C5 C6 179.9(2) . . . . ? C27 C26 C25 C24 -0.3(5) . . . . ? C24 C23 C28 C27 0.8(4) . . . . ? C14 C11 C10 C9 177.4(3) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 -0.591 0.000 403.8 128.3 '2.2 HCCl3' 2 0.500 -0.552 0.500 403.8 128.3 '2.2 HCCl3'