#------------------------------------------------------------------------------ #$Date: 2014-09-03 06:27:07 +0300 (Wed, 03 Sep 2014) $ #$Revision: 122726 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/21/78/7217880.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_7217880 loop_ _publ_author_name 'Li, Xi-An' 'Li, Jia-Yuan' 'Yang, Bin' 'Yang, Shang-Dong' _publ_section_title ; Catalyst-free three-component reaction to synthesize chiral \a-amino phosphine oxides ; _journal_issue 75 _journal_name_full 'RSC Adv.' _journal_page_first 39920 _journal_paper_doi 10.1039/C4RA05645K _journal_volume 4 _journal_year 2014 _chemical_formula_moiety 'C26 H27 Br N O3 P' _chemical_formula_sum 'C26 H27 Br N O3 P' _chemical_formula_weight 512.36 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2014-04-29 _audit_creation_method ; Olex2 1.2 (compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816) ; _cell_angle_alpha 104.059(9) _cell_angle_beta 109.087(10) _cell_angle_gamma 97.056(10) _cell_formula_units_Z 2 _cell_length_a 9.4832(13) _cell_length_b 11.2471(13) _cell_length_c 12.8517(11) _cell_measurement_reflns_used 2138 _cell_measurement_temperature 293.66(10) _cell_measurement_theta_max 24.0390 _cell_measurement_theta_min 3.6300 _cell_volume 1225.6(3) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 293.66(10) _diffrn_detector_area_resol_mean 16.0733 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0646734000 _diffrn_orient_matrix_UB_12 0.0176834000 _diffrn_orient_matrix_UB_13 0.0102461000 _diffrn_orient_matrix_UB_21 -0.0328671000 _diffrn_orient_matrix_UB_22 -0.0639391000 _diffrn_orient_matrix_UB_23 -0.0104118000 _diffrn_orient_matrix_UB_31 0.0363586000 _diffrn_orient_matrix_UB_32 0.0064816000 _diffrn_orient_matrix_UB_33 0.0594921000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0505 _diffrn_reflns_av_unetI/netI 0.0790 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 8692 _diffrn_reflns_theta_full 25.500 _diffrn_reflns_theta_max 26.022 _diffrn_reflns_theta_min 2.965 _diffrn_source 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.769 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.60322 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 1.388 _exptl_crystal_F_000 528 _refine_diff_density_max 0.484 _refine_diff_density_min -0.822 _refine_diff_density_rms 0.070 _refine_ls_extinction_coef 0.0242(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 291 _refine_ls_number_reflns 4834 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.030 _refine_ls_R_factor_all 0.0848 _refine_ls_R_factor_gt 0.0538 _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^)+(0.0487P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1105 _refine_ls_wR_factor_ref 0.1324 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3346 _reflns_number_total 4834 _reflns_threshold_expression 'I > 2\s(I)' _[local]_cod_data_source_file c4ra05645k2.cif _[local]_cod_data_source_block lixian_0424 _cod_database_code 7217880 _diffrn_reflns_laue_measured_fraction_full 0.998 _diffrn_reflns_laue_measured_fraction_max 0.999 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.999 _shelxl_version_number 2013-2 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 99.84 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C1(H1), C5(H5) 2.b Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C13(H13A,H13B) 2.c Aromatic/amide H refined with riding coordinates: C8(H8), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26) 2.d Idealised Me refined as rotating group: C14(H14A,H14B,H14C) ; _shelx_res_file ; TITL lixian_0424 in P-1 #2 CELL 0.71073 9.48317 11.247146 12.851681 104.0589 109.0869 97.0564 ZERR 2 0.001289 0.00132 0.001112 0.0087 0.0098 0.0104 LATT 1 SFAC C H N O Br P UNIT 52 54 2 6 2 2 L.S. 11 PLAN 20 REM reset to P-1 #2 BOND $H HTAB MORE -1 CONF fmap 2 acta 51.0 SHEL 999 0.81 REM D:/olex2_lixian_0424/lixian_0424.hkl WGHT 0.048700 EXTI 0.024178 FVAR 7.49240 BR1 5 -0.508735 -0.509833 -0.285876 11.00000 0.05783 0.04921 = 0.06382 0.00162 0.02395 -0.01771 P1 6 -0.779890 -0.832664 -0.243857 11.00000 0.03684 0.02917 = 0.03861 0.01065 0.01277 0.00411 O1 4 -0.842635 -0.430670 -0.172618 11.00000 0.17266 0.04394 = 0.04778 0.01489 0.03852 0.01741 O2 4 -0.882495 -0.351729 -0.319419 11.00000 0.08926 0.03676 = 0.07426 0.02636 0.03053 0.01589 O3 4 -0.875717 -0.957955 -0.318724 11.00000 0.04973 0.03048 = 0.05209 0.00998 0.01196 -0.00026 N1 3 -0.957885 -0.675624 -0.326266 11.00000 0.03691 0.03232 = 0.04907 0.01582 0.02006 0.01052 C1 1 -0.980770 -0.566420 -0.366957 11.00000 0.05099 0.03826 = 0.04608 0.01980 0.02344 0.01660 AFIX 13 H1 2 -0.950742 -0.572789 -0.433847 11.00000 -1.20000 AFIX 0 C2 1 -1.154863 -0.574986 -0.403576 11.00000 0.05354 0.07381 = 0.08746 0.04372 0.03121 0.03261 AFIX 23 H2A 2 -1.176249 -0.509782 -0.349643 11.00000 -1.20000 H2B 2 -1.197152 -0.565769 -0.480115 11.00000 -1.20000 AFIX 0 C3 1 -1.221781 -0.702633 -0.402881 11.00000 0.04689 0.08506 = 0.15517 0.06080 0.03686 0.02737 AFIX 23 H3A 2 -1.308921 -0.744849 -0.473881 11.00000 -1.20000 H3B 2 -1.254905 -0.695865 -0.338219 11.00000 -1.20000 AFIX 0 C4 1 -1.095850 -0.773870 -0.392003 11.00000 0.03712 0.05510 = 0.09260 0.02359 0.02472 0.01145 AFIX 23 H4A 2 -1.105507 -0.834561 -0.351112 11.00000 -1.20000 H4B 2 -1.096380 -0.817205 -0.467292 11.00000 -1.20000 AFIX 0 C5 1 -0.807618 -0.704331 -0.308484 11.00000 0.03115 0.02644 = 0.03578 0.00536 0.01068 0.00080 AFIX 13 H5 2 -0.734368 -0.629418 -0.250496 11.00000 -1.20000 AFIX 0 C6 1 -0.758607 -0.726289 -0.412197 11.00000 0.02953 0.02934 = 0.03792 0.01192 0.01030 0.00594 C7 1 -0.636209 -0.648424 -0.415557 11.00000 0.03737 0.02955 = 0.04767 0.01395 0.01595 0.00804 C8 1 -0.597792 -0.666886 -0.512878 11.00000 0.04362 0.04111 = 0.05820 0.02493 0.02906 0.01164 AFIX 43 H8 2 -0.514862 -0.613033 -0.512548 11.00000 -1.20000 AFIX 0 C9 1 -0.684062 -0.765976 -0.609930 11.00000 0.05686 0.05927 = 0.04539 0.02008 0.02994 0.02725 AFIX 43 H9 2 -0.660801 -0.778131 -0.676133 11.00000 -1.20000 AFIX 0 C10 1 -0.803874 -0.846474 -0.608988 11.00000 0.04945 0.05049 = 0.04286 0.00507 0.01673 0.00717 AFIX 43 H10 2 -0.860779 -0.914131 -0.674100 11.00000 -1.20000 AFIX 0 C11 1 -0.840515 -0.827390 -0.511326 11.00000 0.03515 0.03761 = 0.04706 0.00669 0.01406 0.00209 AFIX 43 H11 2 -0.921694 -0.883264 -0.511694 11.00000 -1.20000 AFIX 0 C12 1 -0.893680 -0.444354 -0.273670 11.00000 0.06809 0.03784 = 0.06200 0.02264 0.03495 0.02324 C13 1 -0.809927 -0.225263 -0.239888 11.00000 0.09601 0.03525 = 0.09582 0.02449 0.03219 0.01622 AFIX 23 H13A 2 -0.834636 -0.216040 -0.171233 11.00000 -1.20000 H13B 2 -0.849976 -0.164132 -0.276355 11.00000 -1.20000 AFIX 0 C14 1 -0.642319 -0.200115 -0.206509 11.00000 0.10828 0.05248 = 0.13212 0.02493 0.04354 0.00678 AFIX 137 H14A 2 -0.598449 -0.115177 -0.157419 11.00000 -1.50000 H14B 2 -0.617695 -0.211834 -0.274547 11.00000 -1.50000 H14C 2 -0.601711 -0.256963 -0.165833 11.00000 -1.50000 AFIX 0 C15 1 -0.579524 -0.830358 -0.210454 11.00000 0.04308 0.03526 = 0.04269 0.01520 0.01500 0.01000 C16 1 -0.539853 -0.912989 -0.289137 11.00000 0.05434 0.04966 = 0.06738 0.00922 0.02545 0.01433 AFIX 43 H16 2 -0.615975 -0.967768 -0.355834 11.00000 -1.20000 AFIX 0 C17 1 -0.388589 -0.915089 -0.269813 11.00000 0.07122 0.06705 = 0.10340 0.02397 0.05100 0.03228 AFIX 43 H17 2 -0.362948 -0.970496 -0.323708 11.00000 -1.20000 AFIX 0 C18 1 -0.275672 -0.835335 -0.170937 11.00000 0.04330 0.09579 = 0.08828 0.04045 0.02569 0.02537 AFIX 43 H18 2 -0.173614 -0.837548 -0.157232 11.00000 -1.20000 AFIX 0 C19 1 -0.313426 -0.753077 -0.093069 11.00000 0.04302 0.10324 = 0.05927 0.01661 0.00697 0.00765 AFIX 43 H19 2 -0.236822 -0.698679 -0.026426 11.00000 -1.20000 AFIX 0 C20 1 -0.464497 -0.749864 -0.112339 11.00000 0.04471 0.06871 = 0.04896 0.00881 0.01378 0.01099 AFIX 43 H20 2 -0.489058 -0.692985 -0.058774 11.00000 -1.20000 AFIX 0 C21 1 -0.807953 -0.785831 -0.108586 11.00000 0.03493 0.03900 = 0.04282 0.01474 0.01356 0.00292 C22 1 -0.817094 -0.876445 -0.053393 11.00000 0.09796 0.05530 = 0.06434 0.02917 0.04332 0.02004 AFIX 43 H22 2 -0.806492 -0.956783 -0.085459 11.00000 -1.20000 AFIX 0 C23 1 -0.841866 -0.847995 0.048972 11.00000 0.10983 0.08156 = 0.06559 0.03673 0.04531 0.00962 AFIX 43 H23 2 -0.846695 -0.909418 0.085578 11.00000 -1.20000 AFIX 0 C24 1 -0.859320 -0.731823 0.097201 11.00000 0.07184 0.08442 = 0.04668 0.01905 0.02748 0.01343 AFIX 43 H24 2 -0.876498 -0.713931 0.166012 11.00000 -1.20000 AFIX 0 C25 1 -0.851382 -0.641564 0.043595 11.00000 0.08045 0.06362 = 0.05258 0.01618 0.02823 0.02829 AFIX 43 H25 2 -0.864047 -0.562041 0.075825 11.00000 -1.20000 AFIX 0 C26 1 -0.824481 -0.667740 -0.058891 11.00000 0.07492 0.04865 = 0.04623 0.01981 0.02587 0.01724 AFIX 43 H26 2 -0.817614 -0.605243 -0.094056 11.00000 -1.20000 AFIX 0 HKLF 4 REM lixian_0424 in P-1 #2 REM R1 = 0.0538 for 3346 Fo > 4sig(Fo) and 0.0848 for all 4834 data REM 291 parameters refined using 0 restraints END WGHT 0.0487 0.0000 REM Instructions for potential hydrogen bonds HTAB C5 Br1 EQIV $1 x, y+1, z HTAB C13 O3_$1 HTAB C26 O1 REM Highest difference peak 0.484, deepest hole -0.822, 1-sigma level 0.070 Q1 1 -0.5292 -0.5051 -0.2188 11.00000 0.05 0.48 Q2 1 -0.4742 -0.4032 -0.2132 11.00000 0.05 0.37 Q3 1 -0.8154 -0.8180 -0.1739 11.00000 0.05 0.36 Q4 1 -0.5807 -0.5853 -0.3646 11.00000 0.05 0.33 Q5 1 -0.4764 -0.4021 -0.2807 11.00000 0.05 0.31 Q6 1 -0.5117 -0.6047 -0.2946 11.00000 0.05 0.30 Q7 1 -0.5268 -0.8129 -0.1526 11.00000 0.05 0.28 Q8 1 -0.5789 -0.8269 -0.2605 11.00000 0.05 0.28 Q9 1 -1.1947 -0.7368 -0.4814 11.00000 0.05 0.27 Q10 1 -0.8156 -0.9416 -0.3457 11.00000 0.05 0.27 Q11 1 -0.7526 -0.6560 -0.2753 11.00000 0.05 0.26 Q12 1 -0.6787 -0.5181 -0.2720 11.00000 0.05 0.26 Q13 1 -0.4532 -0.5275 -0.3717 11.00000 0.05 0.25 Q14 1 -0.5516 -0.6552 -0.2759 11.00000 0.05 0.24 Q15 1 -1.1728 -0.5547 -0.3279 11.00000 0.05 0.24 Q16 1 -0.8062 -0.4202 -0.1142 11.00000 0.05 0.24 Q17 1 -0.3357 -0.5043 -0.2601 11.00000 0.05 0.24 Q18 1 -0.8380 -0.9601 -0.2220 11.00000 0.05 0.24 Q19 1 -0.5849 -0.3988 -0.2372 11.00000 0.05 0.24 Q20 1 -0.4265 -0.4996 -0.1778 11.00000 0.05 0.24 ; _shelx_res_checksum 30179 _shelx_hkl_file ; 0 0 -2 408787. 8151.44 1 0 0 2 424463. 8102.06 5 0 0 -3 216026. 4728.13 6 0 0 -3 216532. 5755.65 2 0 0 -3 212201. 5627.85 1 0 0 3 206176. 5498.52 4 0 0 3 222675. 5535.96 5 0 0 -4 19918.9 1207.69 6 0 0 4 19353.2 1530.02 5 0 0 4 20306.9 1582.98 4 0 0 -4 20063.4 1498.65 3 0 0 5 143939. 5188.56 4 0 0 5 148799. 5134.35 5 0 0 -5 136846. 4128.72 6 0 0 6 46066.5 2991.11 4 0 0 6 44872.9 2876.33 5 0 0 -6 49006.4 2919.42 3 0 0 7 16381.5 1809.78 5 0 0 7 17350.9 1926.47 4 0 0 -7 18244.4 1940.53 3 0 0 -8 1861.68 606.877 3 0 0 8 1886.21 779.744 4 0 0 8 2195.31 725.410 5 0 0 -9 42846.9 3524.30 3 0 0 9 40178.7 3352.65 5 0 0 9 37942.9 3324.07 4 0 0 -10 18204.1 2433.98 3 0 0 10 19600.6 2548.65 5 0 0 10 14441.3 2150.78 4 0 0 11 360.084 587.816 4 0 0 -11 2259.10 968.471 3 0 0 12-40.4930 449.276 4 0 0 -12-406.440 489.197 3 0 0 -13-914.722 666.571 3 0 0 13 295.427 694.472 4 0 0 14 96.2932 352.657 4 0 0 -14 1120.58 863.212 3 0 0 -15 597.200 446.220 3 0 1 -15 1295.31 1008.16 3 0 1 -14 6855.38 1991.31 3 0 -1 14 2288.41 1139.69 4 0 -1 13 356.192 713.019 4 0 1 -13 47.2080 418.726 3 0 -1 12 3874.57 1117.26 4 0 1 -12 3872.28 1359.01 3 0 1 -11 1832.61 946.852 3 0 -1 11 779.607 832.317 4 0 1 -10 31512.9 3197.14 3 0 -1 10 30992.4 3050.19 4 0 1 -9 45128.6 3667.09 3 0 -1 9 46871.5 3547.20 4 0 1 -8 9659.40 1545.12 3 0 -1 8 9413.73 1396.22 4 0 -1 7 12885.1 1612.38 1 0 1 -7 13710.2 1695.04 3 0 -1 7 11116.5 1520.54 4 0 -1 7 12713.0 1544.63 5 0 -1 6 3177.06 704.203 4 0 -1 6 3305.73 806.675 5 0 -1 5 14530.5 1453.82 4 0 -1 5 15420.0 1462.81 5 0 -1 4 13916.4 688.418 7 0 1 -4 12245.4 1112.45 6 0 -1 4 14225.0 1310.94 4 0 -1 4 15199.2 1270.00 5 0 -1 3 155883. 4392.44 4 0 1 -3 152290. 3311.76 7 0 -1 3 156721. 3376.69 7 0 1 -3 161381. 4500.47 2 0 -1 -1 400020. 7285.33 7 0 -1 -2 7335.52 508.130 7 0 -1 -2 7126.66 586.746 3 0 1 2 6714.45 583.881 3 0 1 2 7075.09 756.242 4 0 1 2 6707.32 680.500 5 0 1 2 6681.50 506.511 7 0 1 3 18317.2 1447.57 4 0 -1 -3 20205.9 911.680 7 0 -1 -3 19868.3 797.870 6 0 1 3 17066.0 1176.29 3 0 1 3 20934.9 1458.55 5 0 -1 -3 18415.0 1397.34 1 0 -1 -3 21292.5 1298.86 3 0 -1 -4 1180.49 368.598 3 0 -1 -4 970.163 207.445 6 0 1 4 354.362 297.079 5 0 1 4 756.539 290.012 4 0 -1 -4 1127.07 200.758 7 0 -1 -5 75774.2 2445.86 6 0 1 5 72939.8 3672.36 4 0 1 5 81881.1 3811.88 5 0 -1 -5 84629.2 3512.10 3 0 -1 -6 3630.02 756.249 3 0 1 6 3452.88 837.560 5 0 -1 -6 2904.01 478.391 6 0 1 6 2770.82 721.205 4 0 1 7 138887. 5891.18 4 0 1 7 142595. 6002.10 5 0 -1 -7 148097. 5709.12 3 0 1 8 5584.07 1219.24 5 0 -1 -8 6973.96 1311.67 3 0 1 8 6829.61 1334.02 4 0 -1 -9 17891.9 2194.02 3 0 1 9 17724.6 2253.95 5 0 1 9 15424.1 2186.10 4 0 1 10 45.2431 463.976 5 0 -1 -10-16.9652 500.361 3 0 1 10 310.177 350.977 4 0 -1 -11 20456.9 2673.56 3 0 1 11 13434.0 2154.17 4 0 1 11 18109.1 2574.65 5 0 1 12 4415.19 1462.16 4 0 -1 -12 4046.44 1280.46 3 0 -1 -13 1818.94 1099.07 3 0 1 13 2456.35 1252.12 4 0 1 14 1494.23 926.538 4 0 -1 -14 1548.89 962.312 3 0 2 -15 1181.14 910.259 3 0 2 -14 4731.77 1654.10 3 0 -2 13 2070.37 1042.03 4 0 2 -13 2519.66 1203.41 3 0 -2 12 13370.7 2149.72 4 0 2 -12 13352.3 2474.49 3 0 2 -11 27703.6 3287.59 3 0 -2 11 27013.3 2966.99 4 0 -2 10 463.475 555.725 4 0 2 -10 155.622 265.148 3 0 -2 9 65091.8 4163.71 4 0 -2 9 67097.6 4299.53 1 0 2 -9 65525.3 4474.32 3 0 -2 8 4713.99 1010.57 4 0 -2 8 5959.44 1220.13 1 0 2 -8 5106.15 1198.13 3 0 -2 8 4175.70 362.014 7 0 -2 7 63506.3 2083.57 7 0 -2 7 73268.1 3869.36 4 0 -2 6 57782.6 2091.03 7 0 -2 6 53710.4 3091.65 2 0 -2 6 59003.1 3226.36 4 0 2 -5 120778. 3541.15 7 0 -2 5 115674. 4570.71 2 0 -2 5 131841. 3603.38 7 0 -2 5 132044. 4672.73 4 0 -2 4 70805.3 2942.94 2 0 2 -4 65786.4 2420.19 7 0 -2 4 72272.3 2515.31 7 0 -2 3 619454. 11729.4 2 0 2 -3 616498. 11545.0 7 0 -2 2 702469. 12947.6 7 0 -2 1 162300. 4104.37 7 0 2 0 134812. 3531.64 4 0 -2 0 148557. 3815.48 7 0 -2 -1 8216.54 745.202 7 0 2 1 6555.59 732.958 4 0 2 2 18088.7 1051.56 3 0 2 2 20153.7 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2585.18 7 1 -13 7 1581.77 1135.28 7 1 -13 8 746.881 681.516 1 1 -13 8 2523.81 1325.10 7 1 -13 9 19.0269 513.288 1 1 -13 9 371.318 827.017 7 1 -13 10-832.458 798.596 1 1 -13 10 2304.90 1256.08 7 1 -13 11 1002.33 905.687 1 1 -13 11 541.289 848.058 7 -1 13 -11 828.806 893.873 3 -1 12 6 116.579 472.812 5 -1 12 5 476.271 638.981 5 1 -12 -4 3759.24 1671.56 7 -1 12 4-782.512 736.703 5 1 -12 -3 2512.93 1350.17 7 -1 12 3 43.3104 455.506 5 1 -12 -2 4572.59 1718.94 7 -1 12 2 3026.75 1208.62 5 1 -12 -1 1741.04 1127.15 7 1 -12 0 4986.19 1723.07 7 1 -12 1 363.227 468.182 7 1 -12 2 9768.52 2132.06 7 1 -12 3 4814.66 1604.54 7 1 -12 4 1859.67 1019.21 7 1 -12 5 14211.2 2663.36 7 1 -12 6 2471.23 1388.11 7 1 -12 7 5865.89 1899.81 7 1 -12 8 2263.38 1236.31 7 1 -12 8-153.413 643.025 1 1 -12 9 5206.19 1788.45 7 1 -12 9 3042.78 1295.78 1 1 -12 10 1609.98 1105.87 7 1 -12 10 701.928 903.744 1 1 -12 11 6616.56 2086.47 1 1 -12 11 3564.58 1456.29 7 1 -12 12 753.321 862.350 1 -1 12 -12 377.456 813.669 3 -1 11 7 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5 3530.15 1339.15 5 -1 10 5 6666.63 1599.09 4 -1 10 4 4087.61 1499.27 5 1 -10 -4 6274.21 1825.52 7 -1 10 4 5853.16 1389.13 4 1 -10 -3 13511.6 2461.82 7 -1 10 3 12173.7 1843.81 4 -1 10 3 9259.05 1920.41 5 1 -10 -2 9197.62 1949.19 7 -1 10 2 11697.8 1812.76 4 -1 10 1 42966.3 3375.09 4 1 -10 -1 35099.9 3903.46 7 1 -10 0 54842.2 4901.82 7 -1 10 0 72679.7 4237.13 4 -1 10 -1 13272.2 1697.58 4 1 -10 1 9469.89 1876.36 7 1 -10 2 122577. 7337.48 7 -1 10 -2 150475. 5944.38 4 1 -10 3-34.6746 735.075 7 1 -10 4 44545.3 4278.88 7 1 -10 5-684.311 868.052 7 1 -10 6 10146.0 1992.45 7 1 -10 7 6273.88 1699.65 7 1 -10 8 3666.35 1349.62 7 1 -10 8 1924.21 974.010 1 1 -10 9 1811.46 812.556 2 1 -10 9 5111.31 1545.52 7 1 -10 9 3848.42 1563.11 1 1 -10 10 960.707 855.012 7 1 -10 10-781.814 571.726 1 1 -10 10-130.285 465.308 2 1 -10 11-161.266 352.920 2 1 -10 11 463.606 596.049 1 1 -10 12-390.054 520.240 2 1 -10 12-534.132 745.746 1 -1 10 -12 720.468 726.678 3 1 -10 13-334.263 588.694 2 -1 10 -13-518.079 857.806 3 1 -10 13 321.013 645.059 1 -1 9 9 1005.42 921.780 5 -1 9 9 432.935 612.566 4 -1 9 8 4297.31 1369.34 4 -1 9 8 3989.05 1459.94 5 -1 9 7 1064.53 846.460 5 -1 9 7 1333.06 607.864 4 1 -9 -6 291.878 391.073 7 -1 9 6 345.190 389.189 4 -1 9 6 571.206 637.699 5 1 -9 -5 377.552 413.960 7 -1 9 5 1312.51 651.168 4 -1 9 5 918.257 706.966 5 -1 9 4 1728.22 779.539 4 1 -9 -4 2162.55 1098.23 7 -1 9 4 1333.60 920.351 5 1 -9 -3-275.608 818.675 7 -1 9 3 293.853 294.103 4 -1 9 3 705.398 835.741 5 -1 9 2 24846.5 2459.67 4 1 -9 -2 20026.4 2776.81 7 1 -9 -1 2889.41 1046.04 7 -1 9 1 5277.28 1083.63 4 -1 9 0 65899.5 3821.47 4 1 -9 0 47323.0 4287.64 7 1 -9 1 1372.00 622.718 7 -1 9 -1 3211.45 800.259 4 -1 9 -2 12211.0 1490.30 4 1 -9 2 9712.52 1879.56 7 1 -9 3 40459.5 3843.11 7 1 -9 4 12509.3 2074.37 7 1 -9 5-728.383 738.605 7 1 -9 6 9084.54 1809.33 7 1 -9 7 22324.3 2905.73 7 1 -9 8-161.910 296.017 7 1 -9 8 462.121 499.085 1 1 -9 9 22544.9 3254.07 1 1 -9 9 22746.4 3012.59 7 1 -9 9 14630.3 2105.03 2 1 -9 10 876.747 794.294 1 1 -9 10 592.561 652.795 7 1 -9 10 303.956 339.487 2 1 -9 11 2095.98 906.690 2 1 -9 11 1881.93 1111.96 1 1 -9 12-1.55434 350.408 2 1 -9 12 911.799 804.306 1 -1 9 -12 139.482 517.012 3 1 -9 13 4771.79 1854.52 1 1 -9 13 2117.31 954.392 2 -1 9 -13 3092.92 1470.23 3 1 -9 14-1018.05 737.300 2 -1 8 10 3195.14 1589.99 5 -1 8 10 1285.49 872.331 4 -1 8 9 1947.50 1207.30 5 -1 8 9 963.752 647.178 4 -1 8 8 7576.83 1766.16 4 -1 8 8 7813.15 1999.53 5 -1 8 7 11262.0 2298.49 5 -1 8 7 11055.5 2009.61 4 1 -8 -6 7844.25 1725.00 7 -1 8 6 9475.80 1955.63 5 -1 8 6 7544.40 1633.79 4 -1 8 5 24372.5 3168.57 5 1 -8 -5 28320.4 3261.62 7 -1 8 5 26935.5 2850.75 4 -1 8 4 16997.6 2497.82 5 -1 8 4 18634.9 2265.07 4 1 -8 -4 20989.7 2704.21 7 -1 8 3 57053.9 3753.32 4 1 -8 -3 50171.9 4268.70 7 1 -8 -2-315.851 585.477 7 -1 8 2 558.489 321.580 4 1 -8 -1 62121.6 4617.20 7 -1 8 1 70087.6 3894.83 4 1 -8 0 13146.1 2070.81 7 -1 8 0 13880.7 1621.17 4 -1 8 -1 52947.8 3037.74 4 1 -8 1 42940.1 3758.53 7 1 -8 2 4688.28 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1 -1 7 -14 838.142 519.629 3 -1 6 12 3461.49 1396.52 4 -1 6 11-768.145 787.458 5 -1 6 11-1841.67 1105.39 4 -1 6 10 14044.8 2672.97 5 -1 6 10 14960.5 2556.75 4 -1 6 9 1210.01 616.534 5 -1 6 9 2781.80 1023.61 4 -1 6 8 12153.7 2272.58 5 -1 6 8 11507.4 1937.92 4 -1 6 7 1037.68 697.034 4 1 -6 -7 1697.67 770.817 7 -1 6 7 2760.68 1092.80 5 1 -6 -6 805.004 535.422 7 -1 6 6 775.950 611.918 5 -1 6 6 1067.34 638.093 4 -1 6 5 154.044 398.860 4 -1 6 5 229.041 502.457 5 1 -6 -4 16250.3 2067.11 7 -1 6 4 15816.8 2091.93 5 -1 6 4 15858.6 1826.57 4 1 -6 -3 4637.36 1035.72 7 -1 6 3 3975.80 817.469 4 -1 6 2 50348.7 3000.91 4 1 -6 -2 48524.7 3524.15 7 1 -6 -1 4213.03 969.949 7 -1 6 1 3905.49 751.653 4 1 -6 0 42014.7 3162.56 7 -1 6 0 44889.3 2470.23 4 1 -6 1 14183.8 1765.92 7 -1 6 -1 14810.2 1293.35 4 1 -6 2 13880.9 1762.81 7 1 -6 3 387.295 238.974 7 1 -6 4 7390.15 1277.24 7 1 -6 5 8706.06 1451.90 7 1 -6 6 23647.8 2581.73 1 1 -6 6 24382.9 2438.50 7 1 -6 7 35220.2 2936.96 7 1 -6 7 36410.5 3364.44 1 1 -6 8 5645.74 1420.76 1 1 -6 8 6326.32 1222.00 7 1 -6 8 4350.53 1033.43 2 1 -6 9 17803.1 2566.58 1 1 -6 9 17644.8 1996.79 7 1 -6 9 14478.7 1981.42 2 1 -6 10 771.965 420.498 2 1 -6 10 1245.84 787.255 1 1 -6 11 15323.8 2566.74 1 -1 6 -11 15908.7 2690.32 3 1 -6 11 10586.3 1936.88 2 1 -6 12 917.522 719.133 2 -1 6 -12 1189.88 815.083 3 1 -6 12 377.059 640.359 1 -1 6 -13 1799.14 1060.78 3 -1 6 -14 1420.04 1162.90 3 -1 5 12 15383.5 2960.45 5 -1 5 12 9620.25 2138.66 4 -1 5 11 9865.72 2096.50 4 -1 5 11 9817.69 2244.63 5 -1 5 10 18759.0 2694.01 4 -1 5 10 16469.8 2661.84 5 -1 5 9 12956.2 2138.29 4 -1 5 9 14690.8 2478.68 5 -1 5 8 581.669 600.143 4 -1 5 8 741.128 640.817 5 -1 5 7 99077.8 5906.84 5 1 -5 -7 82877.2 4475.58 7 -1 5 7 90506.7 5230.76 4 -1 5 6 26460.8 2853.01 5 -1 5 6 25428.5 2530.92 4 1 -5 -6 25001.7 2358.16 7 -1 5 5 117207. 5942.14 5 -1 5 5 116076. 5303.31 4 1 -5 -5 107263. 5123.21 7 1 -5 -4 246.548 175.790 7 -1 5 4 659.335 406.593 5 -1 5 4 440.907 418.473 4 1 -5 -3 207054. 7209.24 7 -1 5 3 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1777.28 937.943 4 -1 4 9 2569.30 942.934 4 -1 4 9 2116.55 833.390 5 -1 4 8 13202.5 2103.65 5 -1 4 8 14768.2 2131.34 4 1 -4 -7 2487.10 640.656 7 -1 4 7 2578.58 789.300 4 -1 4 7 2749.56 856.972 5 -1 4 6 6574.96 556.761 6 -1 4 6 7713.96 1286.64 4 -1 4 6 8051.42 1453.03 5 1 -4 -6 8312.34 1174.34 7 -1 4 5 49776.7 1855.70 6 1 -4 -5 53877.0 3138.37 7 -1 4 5 56416.2 3428.89 4 1 -4 -4 15201.7 1596.03 7 -1 4 4 16360.0 1656.71 4 -1 4 4 18717.4 2012.70 5 1 -4 -3 89105.3 4036.96 7 -1 4 3 88521.9 3786.03 4 -1 4 2 69331.4 3041.82 4 1 -4 -2 72732.2 3568.76 7 -1 4 1 16231.5 1255.89 4 1 -4 -1 18464.5 1691.08 7 1 -4 0 65234.1 3345.44 7 -1 4 0 71698.5 2505.15 4 1 -4 1 23111.1 1919.57 7 1 -4 2 17861.9 1674.19 7 -1 4 -3 31588.1 1795.84 4 1 -4 3 33265.0 2296.55 7 1 -4 4 112470. 4501.03 7 1 -4 5 36544.0 2396.55 7 1 -4 6 34349.1 2596.01 2 1 -4 6 40310.3 2499.72 7 1 -4 7 10550.5 1508.71 2 1 -4 7 16272.5 1521.43 7 1 -4 8 5646.49 885.383 7 1 -4 8 4911.93 1196.11 2 1 -4 8 7000.34 1468.12 1 1 -4 9 8487.96 1622.70 1 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4 10 253.516 524.117 6 10 -4 -10-686.414 694.532 7 -10 4 9-968.341 950.282 6 10 -4 -9 818.673 759.941 7 10 -4 -8 1593.72 714.474 7 10 -4 -7 294.712 369.929 7 10 -4 -6 2276.14 1291.10 7 10 -4 -5 10361.0 2380.92 7 10 -4 -4 1875.84 1250.65 7 10 -4 -3-229.756 447.865 7 10 -4 -2-971.804 799.479 7 10 -4 -1 99.0130 513.778 7 10 -4 0-18.1876 385.588 7 10 -4 1 1678.17 907.823 7 10 -4 2 404.838 589.766 7 10 -4 3 762.344 594.423 2 10 -4 3 2404.88 964.673 7 10 -4 4-327.747 541.996 2 10 -4 4 269.836 450.155 7 10 -4 5 2299.08 1201.77 2 -10 3 13 1151.88 855.055 6 -10 3 12-873.300 752.015 5 -10 3 12-653.758 670.639 6 -10 3 11 1248.08 720.667 5 -10 3 11 2588.07 1220.10 6 10 -3 -11 951.540 772.334 7 -10 3 10 709.019 598.776 6 10 -3 -10 264.072 672.702 7 -10 3 9 6174.96 1652.49 6 10 -3 -9 5282.22 1529.10 7 -10 3 8-1575.76 1229.08 6 10 -3 -8-66.6842 680.824 7 10 -3 -7 8424.75 1921.61 7 10 -3 -6 17802.6 2926.25 7 10 -3 -5 3783.14 1557.93 7 10 -3 -4 7645.67 1847.49 7 10 -3 -3 6103.20 1700.19 7 10 -3 -2 8204.01 1975.46 7 10 -3 -1-75.9677 435.881 7 10 -3 0 3054.34 1045.17 7 10 -3 1 538.159 541.439 7 10 -3 2 1538.19 800.359 2 10 -3 2 656.762 773.252 7 10 -3 3-111.418 356.539 2 10 -3 3 80.3582 456.961 7 10 -3 4 323.260 358.111 2 10 -3 4 1044.04 818.550 7 10 -3 5 262.870 444.271 2 -10 2 14 57.0687 537.043 6 -10 2 13-69.7715 304.493 6 -10 2 12 885.143 767.534 6 10 -2 -12 863.659 763.733 7 -10 2 11 327.606 549.251 6 10 -2 -11 178.002 615.877 7 -10 2 10-1006.04 655.750 6 10 -2 -10 134.829 559.475 7 -10 2 9 37.5211 686.210 6 10 -2 -9-766.521 715.476 7 -10 2 8-1692.51 1397.08 6 10 -2 -8 537.823 503.719 7 -10 2 7 2149.17 1004.93 6 10 -2 -7 3149.83 1199.30 7 10 -2 -6 6161.55 1708.31 7 10 -2 -5 895.819 654.743 7 10 -2 -4 2596.63 1167.34 7 10 -2 -3 1327.19 803.515 7 10 -2 -2 10582.6 2050.40 4 10 -2 -2 9170.53 1948.35 7 10 -2 -1 2456.10 1131.88 7 10 -2 -1 2756.34 1056.25 4 10 -2 0 7058.18 1749.31 7 10 -2 1 1906.98 882.093 2 10 -2 1 1048.30 717.289 7 10 -2 2 4283.31 1335.26 2 10 -2 2 5073.15 1469.54 7 10 -2 3 310.370 469.134 2 10 -2 3 1657.48 914.859 7 10 -2 4 2801.35 1125.33 2 10 -2 4 2780.14 1086.21 7 10 -2 5-17.1323 271.125 2 -10 1 13 1549.56 931.015 6 -10 1 12 7566.81 1966.75 6 -10 1 11 1918.65 1170.35 6 10 -1 -11 1898.98 1089.02 7 -10 1 10 3203.61 1313.60 6 10 -1 -10 3528.93 1279.20 7 -10 1 9 7502.64 1840.01 6 10 -1 -9 8713.70 2035.48 7 -10 1 8-138.218 763.601 6 10 -1 -8 330.897 733.352 7 -10 1 7 2459.59 871.714 6 10 -1 -7 4640.04 1286.57 7 -10 1 6 727.157 607.813 6 10 -1 -6-107.216 503.257 7 10 -1 -5 9492.16 2072.82 7 10 -1 -4 1293.59 763.539 7 10 -1 -3 900.619 576.310 7 10 -1 -2-514.790 695.438 4 10 -1 -2 656.814 616.869 7 10 -1 -1-211.144 628.765 7 10 -1 -1 1134.05 750.088 4 10 -1 0 445.641 481.513 2 10 -1 0-159.622 551.510 4 10 -1 0 16.4465 385.663 7 10 -1 1 570.248 445.112 2 10 -1 1 2842.76 1169.14 4 10 -1 1 2600.37 1176.45 7 10 -1 2 887.782 624.469 2 10 -1 2 1887.57 1011.38 7 10 -1 2 2740.01 1175.12 4 10 -1 3 2034.22 968.406 2 10 -1 3 1450.60 947.479 4 10 -1 4 424.664 505.414 2 -10 0 13 978.114 724.011 6 -10 0 12 2929.75 1470.63 6 -10 0 11 8518.01 2054.33 6 -10 0 10-607.108 807.400 6 -10 0 9 13006.1 2490.84 6 -10 0 8 10726.7 2194.63 6 10 0 -8 8250.46 1884.01 7 -10 0 7 3700.35 1112.35 6 10 0 -7 3815.91 1320.97 7 -10 0 6 5053.30 1463.06 6 10 0 -6 5105.47 1454.43 7 -10 0 5 3949.43 1284.58 6 10 0 -5 4078.79 1378.60 7 -10 0 4 7439.07 1746.31 6 10 0 -4 6300.43 1507.10 7 10 0 -3 5065.17 1448.09 7 10 0 -2 8864.05 2175.91 4 10 0 -2 6200.03 1652.31 7 10 0 -1 1053.38 554.472 7 10 0 -1 2191.09 1160.67 4 10 0 0 6631.22 1778.64 4 10 0 1 915.456 681.554 4 10 0 2 3216.17 1345.23 4 10 0 3 875.596 883.460 4 10 0 4 598.738 692.282 4 -10 -1 13-836.495 640.848 6 -10 -1 12 384.643 362.071 6 -10 -1 11 3471.41 1295.92 6 -10 -1 10 241.921 362.692 6 -10 -1 9 2869.58 1264.93 6 -10 -1 8 2283.92 1059.79 6 -10 -1 7 1145.24 750.756 6 -10 -1 6 1011.42 760.622 6 -10 -1 5-790.809 861.093 6 -10 -1 4 14562.8 2503.13 6 -10 -1 3 3246.38 1203.64 6 10 1 -2 7691.46 1924.10 4 -10 -1 2 7961.42 1774.64 6 -10 -1 1 2480.32 901.524 6 10 1 -1 3898.72 1326.34 4 -10 -1 0 6755.12 1666.99 6 10 1 0 4450.15 1686.87 4 -10 -1 -1 5010.52 1511.47 6 10 1 1 4541.60 1626.24 4 10 1 2 11528.5 2605.74 4 10 1 3 2197.07 1230.53 4 -10 -2 12 2173.71 1132.27 6 -10 -2 11 3907.98 1269.25 6 -10 -2 10 1671.73 1120.10 6 -10 -2 9 5064.45 1528.15 6 -10 -2 8 2910.98 1352.64 6 -10 -2 7 4897.74 1483.03 6 -10 -2 6-74.5461 418.123 6 -10 -2 5 4675.76 1405.46 6 -10 -2 4 608.925 558.109 6 10 2 -3-190.864 451.292 4 -10 -2 3-411.495 675.164 6 10 2 -2 1221.39 953.656 4 -10 -2 2-352.451 704.296 6 -10 -2 1 93.3697 437.156 6 10 2 -1 1140.35 1142.83 4 -10 -2 0-673.540 356.788 6 10 2 0-143.770 395.853 4 10 2 1 591.623 664.703 4 10 2 2 1641.69 1074.09 4 -10 -3 12-436.674 789.130 6 -10 -3 11 4922.18 1534.10 6 -10 -3 10 348.745 652.605 6 -10 -3 9 2395.81 994.502 6 -10 -3 8 1837.33 923.942 6 -10 -3 7 15849.8 2661.66 6 -10 -3 6 12839.2 2352.18 6 -10 -3 5 5688.49 1655.47 6 -10 -3 4 7972.34 1893.06 6 10 3 -3 1673.00 1151.85 4 -10 -3 3 601.140 360.384 6 10 3 -2 10963.6 2485.75 4 -10 -3 2 9592.23 1989.98 6 -10 -3 1 409.325 566.164 6 10 3 -1 1450.51 1009.44 4 10 3 0 3886.09 1642.51 4 10 3 1-288.934 716.275 4 -10 -4 11 2517.75 1303.18 6 -10 -4 10 123.062 532.635 6 -10 -4 9 979.078 592.699 6 -10 -4 8-1586.58 1152.38 6 -10 -4 7 869.189 644.644 6 -10 -4 6 12491.4 2327.56 6 -10 -4 5 643.123 711.670 6 -10 -4 4 6274.25 1661.97 6 10 4 -3-581.830 748.435 4 -10 -4 3 1191.16 857.571 6 -10 -4 2 7574.52 1805.56 6 10 4 -2 10134.8 2504.35 4 10 4 -1 2933.35 1423.11 4 -10 -5 10-21.8881 429.107 6 -10 -5 9 10309.0 2184.41 6 -10 -5 8-960.092 681.881 6 -10 -5 7 2724.84 1048.63 6 -10 -5 6-360.125 713.989 6 -10 -5 5 775.452 626.148 6 10 5 -4 4031.67 1643.74 4 -10 -5 4 2264.08 1025.25 6 10 5 -3 50.3109 515.274 4 -10 -5 3 208.582 477.824 6 10 5 -2 2499.62 1382.54 4 -10 -6 9 6438.94 1731.88 6 -10 -6 8 7151.51 1841.03 6 -10 -6 7 5384.90 1512.05 6 -10 -6 6 9686.51 2073.16 6 -10 -6 5 1631.61 991.460 6 -10 -6 4 7396.99 1837.57 6 -10 -7 8 4210.18 1409.89 6 -10 -7 7 1661.09 884.464 6 -10 -7 6 3263.87 1261.19 6 -10 -7 5-228.558 511.179 6 11 -6 -9-376.864 760.198 7 11 -6 -8-243.184 569.518 7 11 -6 -7-423.568 540.146 7 11 -6 -6 976.421 975.102 7 11 -6 -5 7.27518 642.936 7 11 -6 -4 7950.49 2266.76 7 11 -6 -3 3370.55 1625.98 7 11 -6 -2 3593.91 1659.05 7 11 -6 -1 1501.22 997.831 7 11 -6 0 3072.77 1532.86 7 11 -6 1 2536.84 1281.67 7 11 -5 -10 1999.91 1172.00 7 -11 5 9-889.095 1039.17 6 11 -5 -9 0.83691 484.499 7 11 -5 -8 730.284 665.134 7 11 -5 -7-1735.67 1129.77 7 11 -5 -6 1692.82 1023.03 7 11 -5 -5 892.143 807.951 7 11 -5 -4 1309.71 1124.58 7 11 -5 -3 345.706 589.785 7 11 -5 -2 1815.22 1206.98 7 11 -5 -1-339.801 783.246 7 11 -5 0 133.542 517.054 7 11 -5 1 698.262 811.456 7 11 -5 2-746.670 764.103 7 11 -4 -11 1985.02 1018.94 7 -11 4 10-145.064 502.074 6 11 -4 -10-1119.56 1030.49 7 -11 4 9 3964.31 1473.19 6 11 -4 -9 2405.55 1196.20 7 11 -4 -8-618.690 781.222 7 11 -4 -7 4939.33 1721.62 7 11 -4 -6 6404.10 1987.16 7 11 -4 -5 2191.66 1137.18 7 11 -4 -4-442.100 685.928 7 11 -4 -3 2953.84 1340.78 7 11 -4 -2 679.235 714.488 7 11 -4 -1 1640.85 1098.99 7 11 -4 0 984.800 811.044 7 11 -4 1 1443.27 992.810 7 11 -4 2-253.725 475.440 2 11 -4 2-535.069 675.955 7 11 -4 3-561.560 652.425 2 11 -4 3 225.868 566.650 7 11 -3 -11 1025.03 934.250 7 -11 3 10-1455.05 1233.65 6 11 -3 -10 1525.51 1123.82 7 -11 3 9-1303.86 960.646 6 11 -3 -9 472.500 611.177 7 -11 3 8-1045.53 993.807 6 11 -3 -8 2759.77 1369.20 7 11 -3 -7 1564.86 1216.06 7 11 -3 -6 5642.33 1698.92 7 11 -3 -5 2312.93 1103.72 7 11 -3 -4-123.601 480.791 7 11 -3 -3-168.401 493.919 7 11 -3 -2 3325.28 1292.62 7 11 -3 -1-507.025 695.590 7 11 -3 0 655.628 602.799 7 11 -3 1 848.244 729.877 2 11 -3 1-12.2640 387.913 7 11 -3 2 1081.12 774.875 2 11 -3 2 557.996 608.075 7 11 -3 3 1195.52 810.494 7 11 -2 -12 1496.45 1003.61 7 -11 2 11 2169.16 1173.55 6 11 -2 -11 1190.95 959.237 7 -11 2 10 1187.63 746.741 6 11 -2 -10 355.522 777.142 7 -11 2 9 942.736 942.022 6 11 -2 -9 1330.29 848.972 7 -11 2 8-1486.80 1349.22 6 11 -2 -8-13.1471 531.396 7 -11 2 7-885.360 879.568 6 11 -2 -7-309.140 620.967 7 11 -2 -6 2041.90 1082.55 7 11 -2 -5 445.515 566.977 7 11 -2 -4 560.280 650.211 7 11 -2 -3 135.371 459.686 7 11 -2 -2-20.2593 547.269 7 11 -2 -1 147.534 457.326 7 11 -2 0-107.818 287.837 7 11 -2 1 2682.07 1185.81 7 11 -2 2 749.473 542.221 7 11 -2 3 307.418 474.201 7 -11 1 11 7131.00 2032.86 6 -11 1 10-599.172 752.941 6 11 -1 -10 49.5344 426.499 7 -11 1 9 3742.46 1248.03 6 11 -1 -9 4687.91 1589.40 7 -11 1 8 2039.86 1330.78 6 11 -1 -8 1609.00 1115.30 7 -11 1 7 3081.85 1304.89 6 11 -1 -7 3164.79 1352.79 7 -11 1 6-995.437 1281.41 6 11 -1 -6 534.633 497.392 7 -11 1 5 5545.20 1735.00 6 11 -1 -5 6756.49 1831.03 7 11 -1 -4 1537.45 947.767 7 11 -1 -3 5463.14 1800.92 4 11 -1 -3 4751.62 1569.95 7 11 -1 -2 3855.38 1407.33 7 11 -1 -1-479.198 490.881 7 11 -1 0 577.199 646.785 7 -11 0 10-27.0297 371.001 6 -11 0 9 114.370 784.368 6 -11 0 8 2493.49 1211.87 6 -11 0 7 255.634 494.546 6 -11 0 6 3689.36 1350.93 6 11 0 -6 3990.71 1412.78 7 -11 0 5 210.485 772.944 6 11 0 -5 1542.96 957.581 7 -11 0 4 13512.5 2622.20 6 11 0 -4 10189.6 2219.43 7 11 0 -3-433.856 560.982 4 -11 0 3 1093.74 857.623 6 11 0 -2 6727.86 1937.56 4 11 0 -1-1936.34 1246.07 4 11 0 0 4313.56 1571.52 4 11 0 1 2147.08 1158.09 4 -11 -1 10 2414.87 1129.10 6 -11 -1 9 6804.20 1933.46 6 -11 -1 8 670.708 669.155 6 -11 -1 7-753.368 706.958 6 -11 -1 6-1752.73 1020.58 6 -11 -1 5 1048.68 699.403 6 -11 -1 4-1822.22 1272.13 6 11 1 -3 3345.65 1481.65 4 -11 -1 3 430.717 699.090 6 -11 -1 2 355.642 394.100 6 11 1 -2 363.794 757.580 4 -11 -1 1-94.9564 481.110 6 11 1 -1 1697.06 1343.48 4 -11 -1 0-138.090 805.313 6 11 1 0 771.831 817.996 4 11 1 1 1215.47 935.547 4 -11 -2 10 311.759 552.787 6 -11 -2 9 8927.59 2166.35 6 -11 -2 8 1481.23 930.881 6 -11 -2 7 7001.42 1951.18 6 -11 -2 6 1647.42 1001.29 6 -11 -2 5 7990.22 2079.49 6 -11 -2 4 1360.45 828.986 6 11 2 -3 2503.24 1556.15 4 -11 -2 3 2404.41 973.153 6 -11 -2 2 3547.99 1342.82 6 11 2 -2 5607.27 1838.47 4 -11 -2 1-521.608 650.555 6 11 2 -1 747.106 828.952 4 11 2 0 872.407 790.921 4 -11 -3 9 373.633 611.118 6 -11 -3 8 1519.63 1060.64 6 -11 -3 7 1585.83 1025.42 6 -11 -3 6 10427.3 2296.56 6 -11 -3 5 1475.61 999.651 6 11 3 -4 17993.4 3517.51 4 -11 -3 4 14719.0 2741.60 6 11 3 -3-1263.86 1252.88 4 -11 -3 3-626.054 601.479 6 -11 -3 2 6967.14 1863.21 6 11 3 -2 5665.20 1813.13 4 -11 -4 8 1232.58 1053.16 6 -11 -4 7 1874.97 1109.74 6 -11 -4 6 1636.76 972.000 6 -11 -4 5 461.539 561.188 6 -11 -4 4 2696.90 1196.39 6 -11 -4 3 1944.12 1133.22 6 -11 -5 7 8348.52 2093.79 6 -11 -5 6 8291.20 2015.22 6 -11 -5 5-101.841 491.065 6 -12 1 4 10387.4 2529.82 6 -12 0 4-1660.05 1130.02 6 -12 0 3 2136.21 991.776 6 -12 0 2-92.4098 709.932 6 -12 0 1 804.665 867.309 6 12 1 -4-226.626 749.646 4 -12 -1 3 1313.86 926.448 6 12 1 -3-317.881 659.722 4 -12 -1 2 454.422 508.075 6 12 2 -4 4510.31 1976.82 4 0 0 0 0.00 0.00 0 TITL lixian_0424 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 9.483170 11.247146 12.851681 104.0589 109.0869 97.0564 ZERR 5.00 0.001289 0.001320 0.001112 0.0087 0.0098 0.0104 LATT 1 SFAC C H N O UNIT 55.00 50.00 5.00 5.00 TREF HKLF 4 END ; _shelx_hkl_checksum 12348 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Br1 Br -0.50873(5) -0.50983(4) -0.28588(3) 0.0623(2) Uani 1 1 d . P1 P -0.77989(11) -0.83266(8) -0.24386(7) 0.0354(2) Uani 1 1 d . O1 O -0.8426(5) -0.4307(3) -0.1726(2) 0.0891(13) Uani 1 1 d . O2 O -0.8825(4) -0.3517(3) -0.3194(2) 0.0647(8) Uani 1 1 d . O3 O -0.8757(3) -0.9580(2) -0.3187(2) 0.0472(7) Uani 1 1 d . N1 N -0.9579(3) -0.6756(3) -0.3263(2) 0.0374(7) Uani 1 1 d . C1 C -0.9808(4) -0.5664(3) -0.3670(3) 0.0417(9) Uani 1 1 d . H1 H -0.9507 -0.5728 -0.4338 0.050 Uiso 1 1 calc R C2 C -1.1549(5) -0.5750(5) -0.4036(4) 0.0648(12) Uani 1 1 d . H2A H -1.1762 -0.5098 -0.3496 0.078 Uiso 1 1 calc R H2B H -1.1972 -0.5658 -0.4801 0.078 Uiso 1 1 calc R C3 C -1.2218(6) -0.7026(5) -0.4029(5) 0.0900(17) Uani 1 1 d . H3A H -1.3089 -0.7448 -0.4739 0.108 Uiso 1 1 calc R H3B H -1.2549 -0.6959 -0.3382 0.108 Uiso 1 1 calc R C4 C -1.0958(5) -0.7739(4) -0.3920(4) 0.0611(12) Uani 1 1 d . H4A H -1.1055 -0.8346 -0.3511 0.073 Uiso 1 1 calc R H4B H -1.0964 -0.8172 -0.4673 0.073 Uiso 1 1 calc R C5 C -0.8076(4) -0.7043(3) -0.3085(3) 0.0329(8) Uani 1 1 d . H5 H -0.7344 -0.6294 -0.2505 0.039 Uiso 1 1 calc R C6 C -0.7586(4) -0.7263(3) -0.4122(3) 0.0326(8) Uani 1 1 d . C7 C -0.6362(4) -0.6484(3) -0.4156(3) 0.0376(8) Uani 1 1 d . C8 C -0.5978(4) -0.6669(3) -0.5129(3) 0.0429(9) Uani 1 1 d . H8 H -0.5149 -0.6130 -0.5125 0.051 Uiso 1 1 calc R C9 C -0.6841(5) -0.7660(4) -0.6099(3) 0.0488(10) Uani 1 1 d . H9 H -0.6608 -0.7781 -0.6761 0.059 Uiso 1 1 calc R C10 C -0.8039(5) -0.8465(4) -0.6090(3) 0.0498(10) Uani 1 1 d . H10 H -0.8608 -0.9141 -0.6741 0.060 Uiso 1 1 calc R C11 C -0.8405(4) -0.8274(3) -0.5113(3) 0.0420(9) Uani 1 1 d . H11 H -0.9217 -0.8833 -0.5117 0.050 Uiso 1 1 calc R C12 C -0.8937(5) -0.4444(4) -0.2737(4) 0.0506(10) Uani 1 1 d . C13 C -0.8099(6) -0.2253(4) -0.2399(4) 0.0755(15) Uani 1 1 d . H13A H -0.8346 -0.2160 -0.1712 0.091 Uiso 1 1 calc R H13B H -0.8500 -0.1641 -0.2764 0.091 Uiso 1 1 calc R C14 C -0.6423(7) -0.2001(5) -0.2065(5) 0.0995(19) Uani 1 1 d . H14A H -0.5984 -0.1152 -0.1574 0.149 Uiso 1 1 calc GR H14B H -0.6177 -0.2118 -0.2745 0.149 Uiso 1 1 calc GR H14C H -0.6017 -0.2570 -0.1658 0.149 Uiso 1 1 calc GR C15 C -0.5795(4) -0.8304(3) -0.2105(3) 0.0398(9) Uani 1 1 d . C16 C -0.5399(5) -0.9130(4) -0.2891(4) 0.0577(11) Uani 1 1 d . H16 H -0.6160 -0.9678 -0.3558 0.069 Uiso 1 1 calc R C17 C -0.3886(6) -0.9151(5) -0.2698(5) 0.0744(14) Uani 1 1 d . H17 H -0.3629 -0.9705 -0.3237 0.089 Uiso 1 1 calc R C18 C -0.2757(5) -0.8353(5) -0.1709(4) 0.0721(14) Uani 1 1 d . H18 H -0.1736 -0.8375 -0.1572 0.087 Uiso 1 1 calc R C19 C -0.3134(5) -0.7531(5) -0.0931(4) 0.0740(15) Uani 1 1 d . H19 H -0.2368 -0.6987 -0.0264 0.089 Uiso 1 1 calc R C20 C -0.4645(5) -0.7499(4) -0.1123(3) 0.0569(11) Uani 1 1 d . H20 H -0.4891 -0.6930 -0.0588 0.068 Uiso 1 1 calc R C21 C -0.8080(4) -0.7858(3) -0.1086(3) 0.0392(9) Uani 1 1 d . C22 C -0.8171(6) -0.8764(4) -0.0534(4) 0.0666(13) Uani 1 1 d . H22 H -0.8065 -0.9568 -0.0855 0.080 Uiso 1 1 calc R C23 C -0.8419(7) -0.8480(5) 0.0490(4) 0.0806(16) Uani 1 1 d . H23 H -0.8467 -0.9094 0.0856 0.097 Uiso 1 1 calc R C24 C -0.8593(5) -0.7318(5) 0.0972(3) 0.0667(13) Uani 1 1 d . H24 H -0.8765 -0.7139 0.1660 0.080 Uiso 1 1 calc R C25 C -0.8514(5) -0.6416(4) 0.0436(3) 0.0637(13) Uani 1 1 d . H25 H -0.8640 -0.5620 0.0758 0.076 Uiso 1 1 calc R C26 C -0.8245(5) -0.6677(4) -0.0589(3) 0.0543(11) Uani 1 1 d . H26 H -0.8176 -0.6052 -0.0941 0.065 Uiso 1 1 calc R 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 Br1 0.0578(3) 0.0492(3) 0.0638(3) 0.0016(2) 0.0239(2) -0.0177(2) P1 0.0368(5) 0.0292(5) 0.0386(5) 0.0106(4) 0.0128(4) 0.0041(4) O1 0.173(4) 0.0439(19) 0.0478(18) 0.0149(14) 0.039(2) 0.017(2) O2 0.089(2) 0.0368(17) 0.0743(19) 0.0264(14) 0.0305(17) 0.0159(16) O3 0.0497(17) 0.0305(14) 0.0521(14) 0.0100(11) 0.0120(12) -0.0003(12) N1 0.0369(17) 0.0323(17) 0.0491(16) 0.0158(13) 0.0201(14) 0.0105(14) C1 0.051(2) 0.038(2) 0.046(2) 0.0198(16) 0.0234(18) 0.0166(19) C2 0.054(3) 0.074(3) 0.087(3) 0.044(3) 0.031(2) 0.033(3) C3 0.047(3) 0.085(4) 0.155(5) 0.061(4) 0.037(3) 0.027(3) C4 0.037(2) 0.055(3) 0.093(3) 0.024(2) 0.025(2) 0.011(2) C5 0.0312(19) 0.0264(18) 0.0358(17) 0.0054(13) 0.0107(14) 0.0008(15) C6 0.0295(18) 0.0293(19) 0.0379(18) 0.0119(14) 0.0103(15) 0.0059(15) C7 0.037(2) 0.0295(19) 0.048(2) 0.0139(15) 0.0160(16) 0.0080(16) C8 0.044(2) 0.041(2) 0.058(2) 0.0249(18) 0.0291(19) 0.0116(18) C9 0.057(3) 0.059(3) 0.045(2) 0.0201(19) 0.0299(19) 0.027(2) C10 0.049(3) 0.050(3) 0.043(2) 0.0051(18) 0.0167(18) 0.007(2) C11 0.035(2) 0.038(2) 0.047(2) 0.0067(16) 0.0141(17) 0.0021(17) C12 0.068(3) 0.038(2) 0.062(3) 0.0226(19) 0.035(2) 0.023(2) C13 0.096(4) 0.035(3) 0.096(3) 0.024(2) 0.032(3) 0.016(3) C14 0.108(5) 0.052(3) 0.132(5) 0.025(3) 0.044(4) 0.007(3) C15 0.043(2) 0.035(2) 0.0427(19) 0.0152(16) 0.0150(17) 0.0100(17) C16 0.054(3) 0.050(3) 0.067(3) 0.009(2) 0.025(2) 0.014(2) C17 0.071(4) 0.067(3) 0.103(4) 0.024(3) 0.051(3) 0.032(3) C18 0.043(3) 0.096(4) 0.088(3) 0.040(3) 0.026(3) 0.025(3) C19 0.043(3) 0.103(4) 0.059(3) 0.017(3) 0.007(2) 0.008(3) C20 0.045(3) 0.069(3) 0.049(2) 0.009(2) 0.0138(19) 0.011(2) C21 0.035(2) 0.039(2) 0.0428(19) 0.0147(16) 0.0136(16) 0.0029(17) C22 0.098(4) 0.055(3) 0.064(3) 0.029(2) 0.043(3) 0.020(3) C23 0.110(5) 0.082(4) 0.066(3) 0.037(3) 0.045(3) 0.010(3) C24 0.072(3) 0.084(4) 0.047(2) 0.019(2) 0.027(2) 0.013(3) C25 0.080(3) 0.064(3) 0.053(2) 0.016(2) 0.028(2) 0.028(3) C26 0.075(3) 0.049(3) 0.046(2) 0.0198(18) 0.026(2) 0.017(2) 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' N N 0.0061 0.0033 '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' Br Br -0.2901 2.4595 '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 O3 P1 C5 115.17(14) O3 P1 C15 111.24(16) O3 P1 C21 112.17(16) C15 P1 C5 103.05(16) C15 P1 C21 107.47(16) C21 P1 C5 107.10(16) C12 O2 C13 117.3(3) C4 N1 C1 107.4(3) C4 N1 C5 120.4(3) C5 N1 C1 115.0(3) N1 C1 H1 110.0 N1 C1 C2 104.0(3) N1 C1 C12 112.3(3) C2 C1 H1 110.0 C12 C1 H1 110.0 C12 C1 C2 110.4(3) C1 C2 H2A 110.6 C1 C2 H2B 110.6 H2A C2 H2B 108.7 C3 C2 C1 105.7(3) C3 C2 H2A 110.6 C3 C2 H2B 110.6 C2 C3 H3A 110.6 C2 C3 H3B 110.6 C2 C3 C4 105.9(4) H3A C3 H3B 108.7 C4 C3 H3A 110.6 C4 C3 H3B 110.6 N1 C4 C3 103.2(4) N1 C4 H4A 111.1 N1 C4 H4B 111.1 C3 C4 H4A 111.1 C3 C4 H4B 111.1 H4A C4 H4B 109.1 P1 C5 H5 105.5 N1 C5 P1 112.7(2) N1 C5 H5 105.5 N1 C5 C6 116.6(3) C6 C5 P1 110.2(2) C6 C5 H5 105.5 C7 C6 C5 123.3(3) C7 C6 C11 116.6(3) C11 C6 C5 120.1(3) C6 C7 Br1 121.8(3) C6 C7 C8 122.3(3) C8 C7 Br1 115.8(3) C7 C8 H8 120.4 C9 C8 C7 119.2(3) C9 C8 H8 120.4 C8 C9 H9 120.0 C10 C9 C8 120.1(3) C10 C9 H9 120.0 C9 C10 H10 119.9 C9 C10 C11 120.1(3) C11 C10 H10 119.9 C6 C11 H11 119.2 C10 C11 C6 121.6(4) C10 C11 H11 119.2 O1 C12 O2 123.7(4) O1 C12 C1 125.8(4) O2 C12 C1 110.5(3) O2 C13 H13A 109.3 O2 C13 H13B 109.3 O2 C13 C14 111.4(4) H13A C13 H13B 108.0 C14 C13 H13A 109.3 C14 C13 H13B 109.3 C13 C14 H14A 109.5 C13 C14 H14B 109.5 C13 C14 H14C 109.5 H14A C14 H14B 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C16 C15 P1 117.6(3) C20 C15 P1 123.8(3) C20 C15 C16 118.6(4) C15 C16 H16 119.7 C17 C16 C15 120.6(4) C17 C16 H16 119.7 C16 C17 H17 120.0 C18 C17 C16 120.0(4) C18 C17 H17 120.0 C17 C18 H18 120.1 C19 C18 C17 119.9(5) C19 C18 H18 120.1 C18 C19 H19 119.8 C18 C19 C20 120.4(4) C20 C19 H19 119.8 C15 C20 H20 119.7 C19 C20 C15 120.5(4) C19 C20 H20 119.7 C22 C21 P1 117.2(3) C26 C21 P1 124.4(3) C26 C21 C22 118.4(3) C21 C22 H22 119.9 C23 C22 C21 120.3(4) C23 C22 H22 119.9 C22 C23 H23 119.4 C24 C23 C22 121.1(5) C24 C23 H23 119.4 C23 C24 H24 120.3 C23 C24 C25 119.3(4) C25 C24 H24 120.3 C24 C25 H25 119.8 C24 C25 C26 120.5(4) C26 C25 H25 119.8 C21 C26 C25 120.4(4) C21 C26 H26 119.8 C25 C26 H26 119.8 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 C7 1.904(3) P1 O3 1.481(2) P1 C5 1.837(3) P1 C15 1.801(4) P1 C21 1.806(3) O1 C12 1.191(4) O2 C12 1.324(4) O2 C13 1.461(5) N1 C1 1.460(4) N1 C4 1.454(5) N1 C5 1.457(4) C1 H1 0.9800 C1 C2 1.545(5) C1 C12 1.509(5) C2 H2A 0.9700 C2 H2B 0.9700 C2 C3 1.500(7) C3 H3A 0.9700 C3 H3B 0.9700 C3 C4 1.506(6) C4 H4A 0.9700 C4 H4B 0.9700 C5 H5 0.9800 C5 C6 1.525(4) C6 C7 1.385(5) C6 C11 1.397(4) C7 C8 1.389(5) C8 H8 0.9300 C8 C9 1.379(5) C9 H9 0.9300 C9 C10 1.368(5) C10 H10 0.9300 C10 C11 1.384(5) C11 H11 0.9300 C13 H13A 0.9700 C13 H13B 0.9700 C13 C14 1.475(7) C14 H14A 0.9600 C14 H14B 0.9600 C14 H14C 0.9600 C15 C16 1.381(5) C15 C20 1.379(5) C16 H16 0.9300 C16 C17 1.378(6) C17 H17 0.9300 C17 C18 1.373(6) C18 H18 0.9300 C18 C19 1.361(6) C19 H19 0.9300 C19 C20 1.378(6) C20 H20 0.9300 C21 C22 1.385(5) C21 C26 1.379(5) C22 H22 0.9300 C22 C23 1.380(6) C23 H23 0.9300 C23 C24 1.359(7) C24 H24 0.9300 C24 C25 1.366(6) C25 H25 0.9300 C25 C26 1.392(5) C26 H26 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 Br1 C7 C8 C9 179.5(3) P1 C5 C6 C7 -114.8(3) P1 C5 C6 C11 66.6(4) P1 C15 C16 C17 179.1(4) P1 C15 C20 C19 -179.6(4) P1 C21 C22 C23 -178.6(4) P1 C21 C26 C25 177.6(3) O3 P1 C5 N1 67.7(3) O3 P1 C5 C6 -64.4(3) O3 P1 C15 C16 27.4(4) O3 P1 C15 C20 -153.7(3) O3 P1 C21 C22 42.5(4) O3 P1 C21 C26 -135.8(3) N1 C1 C2 C3 -11.0(5) N1 C1 C12 O1 -17.7(6) N1 C1 C12 O2 163.1(3) N1 C5 C6 C7 115.1(4) N1 C5 C6 C11 -63.4(4) C1 N1 C4 C3 -38.6(4) C1 N1 C5 P1 174.3(2) C1 N1 C5 C6 -56.8(4) C1 C2 C3 C4 -11.8(6) C2 C1 C12 O1 97.8(5) C2 C1 C12 O2 -81.4(4) C2 C3 C4 N1 30.3(5) C4 N1 C1 C2 31.0(4) C4 N1 C1 C12 150.3(3) C4 N1 C5 P1 -54.7(4) C4 N1 C5 C6 74.2(4) C5 P1 C15 C16 -96.6(3) C5 P1 C15 C20 82.4(3) C5 P1 C21 C22 169.8(3) C5 P1 C21 C26 -8.5(4) C5 N1 C1 C2 168.0(3) C5 N1 C1 C12 -72.7(4) C5 N1 C4 C3 -172.8(4) C5 C6 C7 Br1 3.6(5) C5 C6 C7 C8 -177.0(3) C5 C6 C11 C10 176.8(4) C6 C7 C8 C9 0.0(6) C7 C6 C11 C10 -1.8(5) C7 C8 C9 C10 -1.4(6) C8 C9 C10 C11 1.1(6) C9 C10 C11 C6 0.5(6) C11 C6 C7 Br1 -177.9(2) C11 C6 C7 C8 1.6(5) C12 O2 C13 C14 86.4(5) C12 C1 C2 C3 -131.6(4) C13 O2 C12 O1 -3.2(6) C13 O2 C12 C1 176.1(4) C15 P1 C5 N1 -171.0(2) C15 P1 C5 C6 56.9(3) C15 P1 C21 C22 -80.0(4) C15 P1 C21 C26 101.7(4) C15 C16 C17 C18 0.7(7) C16 C15 C20 C19 -0.6(6) C16 C17 C18 C19 -1.0(8) C17 C18 C19 C20 0.5(8) C18 C19 C20 C15 0.3(7) C20 C15 C16 C17 0.1(6) C21 P1 C5 N1 -57.8(3) C21 P1 C5 C6 170.1(2) C21 P1 C15 C16 150.5(3) C21 P1 C15 C20 -30.5(4) C21 C22 C23 C24 0.7(8) C22 C21 C26 C25 -0.7(6) C22 C23 C24 C25 -0.3(8) C23 C24 C25 C26 -0.5(8) C24 C25 C26 C21 1.0(7) C26 C21 C22 C23 -0.1(7)