#------------------------------------------------------------------------------ #$Date: 2022-02-09 11:53:36 +0200 (Wed, 09 Feb 2022) $ #$Revision: 272872 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/45/8104552.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_8104552 loop_ _publ_author_name 'Jiayuan, He' 'Yunzhang, Liu' 'Kaiyue, Zhang' 'Lizhen, Chen' 'Jianlong, Wang' _publ_section_title ; The crystal structure of 3-methyl-2,6-dinitrophenol, C7H6N2O5 ; _journal_issue 6 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 1151 _journal_page_last 1153 _journal_paper_doi 10.1515/ncrs-2021-0255 _journal_volume 236 _journal_year 2021 _chemical_formula_moiety 'C7 H6 N2 O5' _chemical_formula_sum 'C7 H6 N2 O5' _chemical_formula_weight 198.14 _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 dual _cell_angle_alpha 90 _cell_angle_beta 94.902(5) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.5931(16) _cell_length_b 17.332(3) _cell_length_c 9.8989(14) _cell_measurement_reflns_used 2380 _cell_measurement_temperature 170 _cell_measurement_theta_max 25.378 _cell_measurement_theta_min 2.376 _cell_volume 1639.8(5) _computing_cell_refinement 'SAINT V8.40A (?, 2016)' _computing_data_reduction 'SAINT V8.40A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 170.0 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'D8 VENTURE' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0631 _diffrn_reflns_av_unetI/netI 0.0658 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 11771 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.409 _diffrn_reflns_theta_min 2.350 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.139 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6617 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0732 before and 0.0506 after correction. The Ratio of minimum to maximum transmission is 0.8877. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.605 _exptl_crystal_description needle _exptl_crystal_F_000 816 _exptl_crystal_size_max 0.055 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.283 _refine_diff_density_min -0.270 _refine_diff_density_rms 0.071 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 257 _refine_ls_number_reflns 3326 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.1109 _refine_ls_R_factor_gt 0.0619 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+1.5948P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1502 _refine_ls_wR_factor_ref 0.1784 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2064 _reflns_number_total 3326 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 0614h4_0m_a.res in P2(1)/n 0614h4_0m.res created by SHELXL-2018/3 at 15:22:14 on 14-Jun-2021 REM Old TITL 0614H4_0m in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.179, Rweak 0.019, Alpha 0.032, Orientation as input REM Formula found by SHELXT: C18 N4 O6 CELL 0.71073 9.5931 17.3323 9.8989 90 94.902 90 ZERR 8 0.0016 0.0026 0.0014 0 0.005 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O UNIT 56 48 16 40 L.S. 10 PLAN 20 SIZE 0.055 0.03 0.02 TEMP -103.15 BOND $H LIST 6 fmap 2 ACTA OMIT 0 1 1 REM REM REM WGHT 0.075400 1.594800 FVAR 0.45313 O8 4 0.872295 0.822179 0.419044 11.00000 0.03435 0.05027 = 0.03817 0.00500 0.01153 0.00609 AFIX 147 H8 2 0.843300 0.846430 0.348716 11.00000 -1.50000 AFIX 0 O3 4 0.374972 0.356227 0.538781 11.00000 0.03189 0.05015 = 0.03974 -0.01313 0.00559 -0.00862 AFIX 147 H3 2 0.299762 0.356210 0.576453 11.00000 -1.50000 AFIX 0 O4 4 0.548337 0.402349 0.332396 11.00000 0.05118 0.05985 = 0.03233 0.00299 0.00054 0.01037 O9 4 0.704345 0.925700 0.303285 11.00000 0.05604 0.04451 = 0.04188 0.01120 0.01313 0.00437 O5 4 0.699666 0.321131 0.421491 11.00000 0.05299 0.04655 = 0.04673 -0.00578 0.00930 0.01553 O7 4 0.928566 0.671157 0.540597 11.00000 0.04080 0.04378 = 0.06391 -0.01881 0.00356 0.00956 O2 4 0.231496 0.377469 0.743065 11.00000 0.03607 0.06830 = 0.05284 -0.01928 0.01137 -0.01855 O6 4 1.010642 0.737750 0.714007 11.00000 0.03826 0.04909 = 0.05699 -0.00749 -0.01325 0.01070 O1 4 0.324754 0.426342 0.929872 11.00000 0.05101 0.06131 = 0.03414 -0.00395 0.01574 -0.00463 N2 3 0.617415 0.374225 0.429684 11.00000 0.03423 0.03631 = 0.03493 -0.00144 0.00765 -0.00233 O10 4 0.498379 0.943051 0.368406 11.00000 0.04262 0.06436 = 0.06214 0.02060 0.00053 0.02084 N3 3 0.920544 0.723077 0.623745 11.00000 0.03076 0.02851 = 0.04209 -0.00135 0.00354 0.00227 N1 3 0.332145 0.407498 0.811705 11.00000 0.03901 0.03694 = 0.03693 -0.00200 0.01071 -0.00210 N4 3 0.612662 0.912915 0.380538 11.00000 0.04015 0.03721 = 0.03408 -0.00013 -0.00011 0.00133 C6 1 0.472786 0.393407 0.616653 11.00000 0.02657 0.02758 = 0.03617 -0.00372 0.00160 -0.00139 C5 1 0.601099 0.406703 0.564475 11.00000 0.03265 0.02819 = 0.02930 0.00002 0.00325 0.00381 C13 1 0.770435 0.817869 0.502592 11.00000 0.02718 0.02833 = 0.02887 -0.00640 0.00576 -0.00047 C1 1 0.459764 0.420270 0.748061 11.00000 0.02740 0.02943 = 0.03320 -0.00315 0.00695 -0.00301 C14 1 0.790182 0.768937 0.613933 11.00000 0.02636 0.02530 = 0.03230 -0.00457 -0.00118 0.00203 C12 1 0.643306 0.858540 0.491363 11.00000 0.02998 0.02889 = 0.02776 -0.00156 -0.00175 0.00165 C3 1 0.691529 0.472868 0.762006 11.00000 0.02704 0.03282 = 0.03516 -0.00077 -0.00051 -0.00070 AFIX 43 H3A 2 0.764135 0.500952 0.811347 11.00000 -1.20000 AFIX 0 C10 1 0.570791 0.799553 0.692364 11.00000 0.02854 0.03517 = 0.03594 -0.00302 0.00684 0.00065 AFIX 43 H10 2 0.502822 0.793750 0.756017 11.00000 -1.20000 AFIX 0 C4 1 0.711732 0.446064 0.631808 11.00000 0.03170 0.02325 = 0.03656 0.00069 0.00204 0.00165 C9 1 0.696475 0.757088 0.709673 11.00000 0.03339 0.03032 = 0.02920 -0.00649 0.00160 -0.00442 C11 1 0.545117 0.849209 0.584813 11.00000 0.02523 0.03412 = 0.03804 -0.00403 0.00104 0.00305 AFIX 43 H11 2 0.459740 0.877214 0.574562 11.00000 -1.20000 AFIX 0 C2 1 0.569100 0.459388 0.819647 11.00000 0.03370 0.03301 = 0.03086 -0.00244 0.00232 0.00174 AFIX 43 H2 2 0.558736 0.476877 0.909190 11.00000 -1.20000 AFIX 0 C8 1 0.722125 0.701154 0.823143 11.00000 0.04466 0.03979 = 0.03890 0.00579 0.00209 -0.00249 AFIX 137 H8A 2 0.734605 0.649369 0.786301 11.00000 -1.50000 H8B 2 0.641970 0.701129 0.878241 11.00000 -1.50000 H8C 2 0.806690 0.716130 0.879607 11.00000 -1.50000 AFIX 0 C7 1 0.845566 0.462154 0.568718 11.00000 0.02851 0.04351 = 0.04945 -0.00085 0.01176 -0.00389 AFIX 137 H7A 2 0.907030 0.417024 0.579725 11.00000 -1.50000 H7B 2 0.892203 0.506823 0.613275 11.00000 -1.50000 H7C 2 0.824840 0.473119 0.471964 11.00000 -1.50000 AFIX 0 HKLF 4 REM 0614h4_0m_a.res in P2(1)/n REM wR2 = 0.1784, GooF = S = 1.029, Restrained GooF = 1.029 for all data REM R1 = 0.0619 for 2064 Fo > 4sig(Fo) and 0.1109 for all 3326 data REM 257 parameters refined using 0 restraints END WGHT 0.0729 1.5613 REM Highest difference peak 0.283, deepest hole -0.270, 1-sigma level 0.071 Q1 1 1.0337 0.5664 0.6181 11.00000 0.05 0.28 Q2 1 0.7067 0.7105 0.9326 11.00000 0.05 0.27 Q3 1 0.6612 0.4126 0.2549 11.00000 0.05 0.26 Q4 1 0.8781 0.4371 0.4364 11.00000 0.05 0.25 Q5 1 0.0914 0.3628 0.7305 11.00000 0.05 0.25 Q6 1 0.2792 0.4993 0.8620 11.00000 0.05 0.24 Q7 1 0.9527 0.4266 0.6595 11.00000 0.05 0.24 Q8 1 0.6973 0.9949 0.4010 11.00000 0.05 0.22 Q9 1 0.9790 0.7642 0.4046 11.00000 0.05 0.22 Q10 1 0.9767 0.6111 0.5797 11.00000 0.05 0.22 Q11 1 0.8782 0.4160 0.5121 11.00000 0.05 0.22 Q12 1 0.8560 0.6872 0.8635 11.00000 0.05 0.22 Q13 1 0.3045 0.5139 0.8904 11.00000 0.05 0.22 Q14 1 0.9448 0.6373 0.3912 11.00000 0.05 0.21 Q15 1 1.0051 0.4018 0.4994 11.00000 0.05 0.21 Q16 1 0.9253 0.7360 0.9822 11.00000 0.05 0.21 Q17 1 0.8143 0.3921 0.4264 11.00000 0.05 0.21 Q18 1 0.8467 0.9752 0.2962 11.00000 0.05 0.20 Q19 1 0.3419 0.5289 0.9176 11.00000 0.05 0.20 Q20 1 0.9848 0.8191 0.6136 11.00000 0.05 0.20 REM The information below was added by Olex2. REM REM R1 = 0.0619 for 2064 Fo > 4sig(Fo) and 0.1109 for all 12048 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.28, deepest hole -0.27 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1109 REM R1_gt = 0.0619 REM wR_ref = 0.1784 REM GOOF = 1.029 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 12048 REM Reflections_gt = 2064 REM Parameters = n/a REM Hole = -0.27 REM Peak = 0.28 REM Flack = n/a ; _cod_data_source_file suppl_j_ncrs-2021-0255_suppl.cif _cod_data_source_block 0614h4_0m _cod_original_cell_volume 1639.9(4) _cod_database_code 8104552 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.997 _shelx_estimated_absorpt_t_min 0.992 _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, All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C3(H3A), C10(H10), C11(H11), C2(H2) 2.b Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C7(H7A,H7B,H7C) 2.c Idealised tetrahedral OH refined as rotating group: O8(H8), O3(H3) ; _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 C1 C 0.4598(3) 0.42027(19) 0.7481(3) 0.0298(7) Uani 1 1 d . . . . . C2 C 0.5691(4) 0.4594(2) 0.8196(3) 0.0325(8) Uani 1 1 d . . . . . H2 H 0.558736 0.476877 0.909190 0.039 Uiso 1 1 calc R . . . . C3 C 0.6915(3) 0.4729(2) 0.7620(3) 0.0319(8) Uani 1 1 d . . . . . H3A H 0.764135 0.500952 0.811347 0.038 Uiso 1 1 calc R . . . . C4 C 0.7117(4) 0.44606(19) 0.6318(3) 0.0306(8) Uani 1 1 d . . . . . C5 C 0.6011(4) 0.40670(19) 0.5645(3) 0.0300(8) Uani 1 1 d . . . . . C6 C 0.4728(3) 0.39341(19) 0.6167(3) 0.0302(8) Uani 1 1 d . . . . . C7 C 0.8456(4) 0.4622(2) 0.5687(4) 0.0400(9) Uani 1 1 d . . . . . H7A H 0.907030 0.417024 0.579725 0.060 Uiso 1 1 calc GR . . . . H7B H 0.892203 0.506823 0.613275 0.060 Uiso 1 1 calc GR . . . . H7C H 0.824840 0.473119 0.471964 0.060 Uiso 1 1 calc GR . . . . C8 C 0.7221(4) 0.7012(2) 0.8231(4) 0.0412(9) Uani 1 1 d . . . . . H8A H 0.734605 0.649369 0.786301 0.062 Uiso 1 1 calc GR . . . . H8B H 0.641970 0.701129 0.878241 0.062 Uiso 1 1 calc GR . . . . H8C H 0.806690 0.716130 0.879607 0.062 Uiso 1 1 calc GR . . . . C9 C 0.6965(4) 0.7571(2) 0.7097(3) 0.0310(8) Uani 1 1 d . . . . . C10 C 0.5708(4) 0.7996(2) 0.6924(3) 0.0330(8) Uani 1 1 d . . . . . H10 H 0.502822 0.793750 0.756017 0.040 Uiso 1 1 calc R . . . . C11 C 0.5451(4) 0.8492(2) 0.5848(3) 0.0326(8) Uani 1 1 d . . . . . H11 H 0.459740 0.877214 0.574562 0.039 Uiso 1 1 calc R . . . . C12 C 0.6433(3) 0.85854(19) 0.4914(3) 0.0291(7) Uani 1 1 d . . . . . C13 C 0.7704(3) 0.81787(19) 0.5026(3) 0.0279(7) Uani 1 1 d . . . . . C14 C 0.7902(3) 0.76894(19) 0.6139(3) 0.0282(7) Uani 1 1 d . . . . . N1 N 0.3321(3) 0.40750(18) 0.8117(3) 0.0372(7) Uani 1 1 d . . . . . N2 N 0.6174(3) 0.37422(18) 0.4297(3) 0.0349(7) Uani 1 1 d . . . . . N3 N 0.9205(3) 0.72308(17) 0.6237(3) 0.0338(7) Uani 1 1 d . . . . . N4 N 0.6127(3) 0.91292(18) 0.3805(3) 0.0373(7) Uani 1 1 d . . . . . O1 O 0.3248(3) 0.42634(17) 0.9299(2) 0.0481(7) Uani 1 1 d . . . . . O2 O 0.2315(3) 0.37747(18) 0.7431(3) 0.0520(8) Uani 1 1 d . . . . . O3 O 0.3750(3) 0.35623(16) 0.5388(2) 0.0404(6) Uani 1 1 d . . . . . H3 H 0.299762 0.356210 0.576453 0.061 Uiso 1 1 calc GR . . . . O4 O 0.5483(3) 0.40235(17) 0.3324(2) 0.0480(7) Uani 1 1 d . . . . . O5 O 0.6997(3) 0.32113(16) 0.4215(3) 0.0485(7) Uani 1 1 d . . . . . O6 O 1.0106(3) 0.73775(16) 0.7140(3) 0.0491(7) Uani 1 1 d . . . . . O7 O 0.9286(3) 0.67116(16) 0.5406(3) 0.0495(7) Uani 1 1 d . . . . . O8 O 0.8723(3) 0.82218(16) 0.4190(2) 0.0404(6) Uani 1 1 d . . . . . H8 H 0.843300 0.846430 0.348716 0.061 Uiso 1 1 calc GR . . . . O9 O 0.7043(3) 0.92570(16) 0.3033(3) 0.0470(7) Uani 1 1 d . . . . . O10 O 0.4984(3) 0.94305(18) 0.3684(3) 0.0566(8) Uani 1 1 d . . . . . 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 O8 0.0343(14) 0.0503(17) 0.0382(13) 0.0050(12) 0.0115(11) 0.0061(12) O3 0.0319(14) 0.0501(16) 0.0397(14) -0.0131(12) 0.0056(11) -0.0086(12) O4 0.0512(17) 0.0598(18) 0.0323(13) 0.0030(13) 0.0005(12) 0.0104(14) O9 0.0560(18) 0.0445(16) 0.0419(14) 0.0112(13) 0.0131(13) 0.0044(13) O5 0.0530(18) 0.0465(17) 0.0467(15) -0.0058(13) 0.0093(13) 0.0155(14) O7 0.0408(16) 0.0438(16) 0.0639(18) -0.0188(14) 0.0036(13) 0.0096(12) O2 0.0361(15) 0.068(2) 0.0528(16) -0.0193(15) 0.0114(13) -0.0186(14) O6 0.0383(15) 0.0491(17) 0.0570(16) -0.0075(14) -0.0133(13) 0.0107(12) O1 0.0510(17) 0.0613(19) 0.0341(14) -0.0039(13) 0.0157(12) -0.0046(14) N2 0.0342(17) 0.0363(17) 0.0349(16) -0.0014(14) 0.0077(13) -0.0023(14) O10 0.0426(17) 0.064(2) 0.0621(18) 0.0206(15) 0.0005(14) 0.0208(15) N3 0.0308(16) 0.0285(16) 0.0421(17) -0.0013(14) 0.0035(13) 0.0023(12) N1 0.0390(18) 0.0369(17) 0.0369(17) -0.0020(14) 0.0107(14) -0.0021(14) N4 0.0401(19) 0.0372(17) 0.0341(16) -0.0001(14) -0.0001(14) 0.0013(14) C6 0.0266(18) 0.0276(18) 0.0362(18) -0.0037(14) 0.0016(14) -0.0014(14) C5 0.0326(19) 0.0282(17) 0.0293(17) 0.0000(14) 0.0033(14) 0.0038(14) C13 0.0272(18) 0.0283(17) 0.0289(16) -0.0064(14) 0.0058(14) -0.0005(14) C1 0.0274(18) 0.0294(18) 0.0332(17) -0.0032(15) 0.0069(14) -0.0030(14) C14 0.0264(18) 0.0253(17) 0.0323(17) -0.0046(14) -0.0012(14) 0.0020(13) C12 0.0300(18) 0.0289(18) 0.0278(16) -0.0016(14) -0.0017(14) 0.0017(14) C3 0.0270(19) 0.0328(19) 0.0352(18) -0.0008(15) -0.0005(14) -0.0007(14) C10 0.0285(18) 0.0352(19) 0.0359(18) -0.0030(16) 0.0068(14) 0.0006(15) C4 0.0317(19) 0.0233(17) 0.0366(18) 0.0007(14) 0.0020(15) 0.0016(14) C9 0.0334(19) 0.0303(18) 0.0292(17) -0.0065(14) 0.0016(14) -0.0044(15) C11 0.0252(18) 0.0341(19) 0.0380(19) -0.0040(16) 0.0010(15) 0.0030(14) C2 0.034(2) 0.0330(19) 0.0309(17) -0.0024(15) 0.0023(15) 0.0017(15) C8 0.045(2) 0.040(2) 0.039(2) 0.0058(17) 0.0021(17) -0.0025(18) C7 0.029(2) 0.044(2) 0.049(2) -0.0008(18) 0.0118(16) -0.0039(16) 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' 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 C13 O8 H8 109.5 . . C6 O3 H3 109.5 . . O4 N2 C5 118.0(3) . . O5 N2 O4 124.0(3) . . O5 N2 C5 118.0(3) . . O7 N3 C14 116.9(3) . . O6 N3 O7 124.4(3) . . O6 N3 C14 118.7(3) . . O2 N1 C1 118.3(3) . . O1 N1 O2 121.9(3) . . O1 N1 C1 119.9(3) . . O9 N4 C12 118.3(3) . . O10 N4 O9 123.2(3) . . O10 N4 C12 118.4(3) . . O3 C6 C5 117.9(3) . . O3 C6 C1 125.9(3) . . C5 C6 C1 116.2(3) . . C6 C5 N2 116.1(3) . . C4 C5 N2 119.3(3) . . C4 C5 C6 124.6(3) . . O8 C13 C14 117.9(3) . . O8 C13 C12 126.8(3) . . C14 C13 C12 115.3(3) . . C6 C1 N1 120.2(3) . . C2 C1 N1 118.9(3) . . C2 C1 C6 120.9(3) . . C13 C14 N3 115.9(3) . . C9 C14 N3 118.2(3) . . C9 C14 C13 125.7(3) . . C13 C12 N4 120.1(3) . . C11 C12 N4 118.3(3) . . C11 C12 C13 121.6(3) . . C4 C3 H3A 119.4 . . C2 C3 H3A 119.4 . . C2 C3 C4 121.2(3) . . C9 C10 H10 119.5 . . C11 C10 H10 119.5 . . C11 C10 C9 121.0(3) . . C5 C4 C3 116.5(3) . . C5 C4 C7 122.6(3) . . C3 C4 C7 120.8(3) . . C14 C9 C10 116.1(3) . . C14 C9 C8 122.8(3) . . C10 C9 C8 121.1(3) . . C12 C11 H11 119.9 . . C10 C11 C12 120.2(3) . . C10 C11 H11 119.9 . . C1 C2 H2 119.8 . . C3 C2 C1 120.5(3) . . C3 C2 H2 119.8 . . C9 C8 H8A 109.5 . . C9 C8 H8B 109.5 . . C9 C8 H8C 109.5 . . H8A C8 H8B 109.5 . . H8A C8 H8C 109.5 . . H8B C8 H8C 109.5 . . 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 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O8 H8 0.8400 . O8 C13 1.335(4) . O3 H3 0.8400 . O3 C6 1.329(4) . O4 N2 1.223(4) . O9 N4 1.234(4) . O5 N2 1.219(4) . O7 N3 1.226(4) . O2 N1 1.246(4) . O6 N3 1.216(4) . O1 N1 1.222(4) . N2 C5 1.469(4) . O10 N4 1.211(4) . N3 C14 1.478(4) . N1 C1 1.441(4) . N4 C12 1.457(4) . C6 C5 1.394(5) . C6 C1 1.397(5) . C5 C4 1.384(5) . C13 C14 1.391(5) . C13 C12 1.405(5) . C1 C2 1.391(5) . C14 C9 1.376(5) . C12 C11 1.385(5) . C3 H3A 0.9500 . C3 C4 1.399(5) . C3 C2 1.369(5) . C10 H10 0.9500 . C10 C9 1.410(5) . C10 C11 1.375(5) . C4 C7 1.501(5) . C9 C8 1.488(5) . C11 H11 0.9500 . C2 H2 0.9500 . C8 H8A 0.9800 . C8 H8B 0.9800 . C8 H8C 0.9800 . C7 H7A 0.9800 . C7 H7B 0.9800 . C7 H7C 0.9800 . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma -1 0 0 0.2 0.8 1 0 0 0.1 0.6 -2 0 0 92.79 5 2 0 0 89.59 5 -3 0 0 0.8 1.8 3 0 0 2.1 2 -4 0 0 15 3.7 4 0 0 10.9 3.2 -5 0 0 0.3 2 5 0 0 0.2 2.8 -6 0 0 1.5 2.7 6 0 0 0.5 2.2 -7 0 0 2.2 3.3 7 0 0 1.4 2.5 -8 0 0 20 5.1 8 0 0 13.5 4.3 8 0 0 13.5 5 9 0 0 0.3 3.2 10 0 0 20.3 6.5 11 0 0 4.6 5.1 11 -1 0 1.8 5.1 10 -1 0 3.2 4.9 9 -1 0 -3.1 3.1 8 -1 0 202.18 13.9 8 -1 0 229.68 14.6 -8 1 0 271.37 16.8 7 -1 0 36.6 6.6 7 -1 0 22.3 5.3 -7 1 0 21.1 6.4 6 -1 0 -1.1 2.1 -6 1 0 2.3 2.7 5 -1 0 6.8 4.7 -5 1 0 4.8 3.1 4 -1 0 46.6 5.1 -4 1 0 47.2 5.6 3 -1 0 445.46 14 -3 1 0 423.56 14 2 -1 0 45.8 3.9 1 -1 0 485.85 11.2 1 -1 0 499.05 10.1 -1 1 0 493.15 11.3 -1 -1 0 506.75 10.5 1 1 0 489.55 10.4 2 1 0 39.9 3.3 -3 -1 0 426.26 13.2 3 1 0 421.06 12.9 -4 -1 0 58.39 5.6 4 1 0 50.09 5 -5 -1 0 2.3 2.7 5 1 0 3.6 2.6 -6 -1 0 -0.2 2.3 6 1 0 3.1 2.9 -7 -1 0 24 5.5 7 1 0 18.1 4.9 -8 -1 0 213.58 14.8 8 1 0 220.08 14.1 9 1 0 4 4.1 10 1 0 -1.1 3.7 11 1 0 -8.2 3.7 11 -2 0 14.3 6.8 10 -2 0 -1.7 4.2 9 -2 0 1.1 4.1 8 -2 0 3.2 4 -8 2 0 3 4.8 7 -2 0 31.8 6.2 7 -2 0 27.1 5.5 -7 2 0 23.1 5.9 6 -2 0 122.89 9.7 6 -2 0 133.29 8.9 -6 2 0 124.09 9.9 5 -2 0 23.1 4.6 5 -2 0 30.4 5.5 -5 2 0 33.3 5.9 4 -2 0 41.1 5.9 4 -2 0 28.8 4.5 -4 2 0 25.9 5.7 3 -2 0 313.17 11.9 3 -2 0 294.87 10 -3 2 0 288.17 11.7 2 -2 0 14.1 3.1 -2 2 0 7.6 2.3 1 -2 0 756.92 14.4 1 -2 0 751.62 16.8 -1 2 0 771.62 14.4 0 -2 0 98.79 3.3 0 2 0 96.49 3.3 -1 -2 0 744.13 14.8 1 2 0 718.93 14.7 -2 -2 0 5.7 2 2 2 0 5.3 1.8 -3 -2 0 306.97 10.8 3 2 0 297.27 10.5 -4 -2 0 32.6 5.1 4 2 0 30.9 5 -5 -2 0 30.9 5.2 5 2 0 36.3 5.6 -6 -2 0 147.29 10.2 6 2 0 136.39 9.6 -7 -2 0 31.5 6.2 7 2 0 29.2 6.2 -8 -2 0 2.5 4.4 8 2 0 2.9 3.2 9 2 0 7.6 4.6 10 2 0 7 5.2 11 2 0 24.6 7.8 11 -3 0 3.8 4.6 10 -3 0 8.2 4.7 9 -3 0 120.79 12.5 9 -3 0 121.19 10.8 8 -3 0 84.89 8.7 8 -3 0 89.99 9.8 -8 3 0 57.89 10 7 -3 0 176.38 12.6 7 -3 0 177.58 11.4 -7 3 0 186.58 13.3 6 -3 0 31.4 6.1 6 -3 0 30.8 5.4 -6 3 0 49.99 8.2 5 -3 0 28.2 4.8 5 -3 0 37 6.4 -5 3 0 40.2 7 4 -3 0 274.17 10.9 4 -3 0 300.27 13.3 -4 3 0 295.77 13.5 3 -3 0 737.53 17.9 3 -3 0 737.13 20.9 -3 3 0 750.72 21.3 2 -3 0 683.03 14.8 2 -3 0 667.33 17.9 -2 3 0 636.34 17.8 -2 3 0 623.64 14.4 1 -3 0 9.7 1.6 -1 3 0 7.4 1.5 0 -3 0 -0.7 0.9 0 3 0 1.1 1.1 -1 -3 0 9.9 2.1 1 3 0 6.5 1.9 -2 -3 0 561.44 14.4 2 3 0 636.64 14.9 -3 -3 0 751.22 18.9 3 3 0 745.63 18.9 -4 -3 0 313.37 12.4 4 3 0 302.37 12 -5 -3 0 32.4 5.8 5 3 0 41.1 6 -6 -3 0 36.6 6 6 3 0 37.6 6.5 -7 -3 0 211.58 13.3 7 3 0 190.08 12.1 8 3 0 70.19 9.8 -9 -3 0 139.09 13.6 9 3 0 125.99 11.8 10 3 0 -0.9 4.3 11 3 0 12.6 6.4 11 -4 0 5.6 4.5 10 -4 0 26.1 7.3 9 -4 0 49.5 9.4 9 -4 0 50.59 8.2 8 -4 0 108.09 9.7 8 -4 0 91.79 10.3 -8 4 0 79.09 12 7 -4 0 99.09 9.8 7 -4 0 99.89 8.4 6 -4 0 41 5.2 6 -4 0 31.3 6.5 -6 4 0 43.6 8.1 5 -4 0 68.29 7.5 -5 4 0 65.09 7.2 4 -4 0 403.46 16.3 4 -4 0 391.06 13.1 -4 4 0 403.96 16.6 3 -4 0 201.08 10.2 3 -4 0 209.78 8 -3 4 0 178.38 9.9 2 -4 0 123.59 7.7 1 -4 0 113.59 4.5 -1 4 0 116.69 4.5 0 -4 0 1771.92 32.5 0 4 0 1757.12 32.4 -1 -4 0 91.79 4.9 -2 -4 0 78.09 4.8 -3 -4 0 171.68 8 3 4 0 198.38 8.5 -4 -4 0 433.16 14.7 4 4 0 398.96 14.3 -5 -4 0 66.19 6.4 5 4 0 72.59 6.6 -6 -4 0 39.2 6.4 6 4 0 33.9 6 -7 -4 0 106.59 9.5 7 4 0 123.89 9.6 8 4 0 98.09 9.4 -9 -4 0 53.99 10.6 9 4 0 45.4 8.7 10 4 0 54.19 9.7 11 4 0 2.1 4.7 11 -5 0 14.2 6.9 10 -5 0 -2.9 2.9 9 -5 0 168.38 12.7 9 -5 0 179.18 14.6 8 -5 0 5 3.4 8 -5 0 2.8 4.1 7 -5 0 19.9 5.5 7 -5 0 31.2 5.7 -7 5 0 23 6.3 6 -5 0 3.1 3.2 6 -5 0 10 3.2 -6 5 0 8.4 4.6 5 -5 0 192.38 12.1 5 -5 0 174.28 9.5 -5 5 0 168.98 11.8 4 -5 0 204.88 12 4 -5 0 200.98 8.9 -4 5 0 178.28 11.3 3 -5 0 672.13 16.7 3 -5 0 664.73 21.2 -3 5 0 653.23 16.3 2 -5 0 115.99 7.9 2 -5 0 108.69 5.1 -2 5 0 108.29 5 1 -5 0 1249.97 24.2 -1 5 0 1265.97 24.1 0 -5 0 1.1 1.6 0 5 0 0.1 1.5 -1 -5 0 1322.67 27.4 -2 -5 0 108.39 6 2 5 0 112.89 6.1 -3 -5 0 687.23 18.3 3 5 0 636.14 17.8 -4 -5 0 186.18 9.4 4 5 0 189.28 9.4 -5 -5 0 191.08 10.5 -6 -5 0 13.5 3.8 6 5 0 4.8 3 -7 -5 0 27.8 5.7 7 5 0 16.9 5.1 -8 -5 0 5.5 4.6 8 5 0 1.1 2.9 -9 -5 0 112.49 14.2 9 5 0 154.08 12.3 10 5 0 0.2 4.5 11 5 0 10.6 6.1 11 -6 0 1.4 5.5 10 -6 0 27.6 7.9 9 -6 0 0.7 3.5 9 -6 0 -3.9 3.6 8 -6 0 5 4 8 -6 0 15.3 6.8 7 -6 0 26.6 5.7 7 -6 0 26.4 6.7 -7 6 0 19.7 6.2 6 -6 0 136.99 11.5 6 -6 0 145.19 9.2 -6 6 0 136.49 11.7 5 -6 0 11.7 4.3 5 -6 0 9.2 3 -5 6 0 7.4 3.8 4 -6 0 223.38 12.9 4 -6 0 222.08 9.5 3 -6 0 352.16 15.4 3 -6 0 337.17 10.9 -3 6 0 336.57 10.6 2 -6 0 304.07 13.7 2 -6 0 377.76 10.4 1 -6 0 887.41 19.1 -1 6 0 868.51 18.8 0 6 0 966.7 21.6 -1 -6 0 861.91 21 1 6 0 903.31 22 -2 -6 0 267.97 10 2 6 0 236.68 9.8 -3 -6 0 334.37 12.3 3 6 0 323.97 12.1 4 6 0 201.78 9.9 -5 -6 0 7.6 3 5 6 0 6.6 3.1 -6 -6 0 148.29 10.3 6 6 0 165.78 10.5 -7 -6 0 26.5 5.9 7 6 0 17.5 5.1 -8 -6 0 17 5.2 8 6 0 13.3 5 9 6 0 2.9 3.7 10 6 0 52.59 9.4 11 6 0 11 5.3 10 -7 0 -0.1 4.7 9 -7 0 49.1 8.6 9 -7 0 50.89 10.4 8 -7 0 -3.3 2.8 8 -7 0 -1.2 3.3 7 -7 0 50.39 7.1 7 -7 0 30.6 6.7 6 -7 0 52.69 5.7 6 -7 0 53.99 9 5 -7 0 102.79 7.2 5 -7 0 95.79 9.5 4 -7 0 140.09 10.3 4 -7 0 118.59 7.1 3 -7 0 52.49 6.6 3 -7 0 60.19 4.5 -3 7 0 59.89 4.4 2 -7 0 316.47 14.3 2 -7 0 298.87 9.7 -2 7 0 311.47 9.6 1 -7 0 83.19 4.9 -1 7 0 89.49 5 0 7 0 -2.6 1.1 -1 -7 0 59.79 4.9 1 7 0 78.79 5.8 -2 -7 0 283.27 11.1 -3 -7 0 47.3 4.8 3 7 0 52.49 5.2 -4 -7 0 120.99 7.9 4 7 0 128.59 8.3 -5 -7 0 118.19 8.3 5 7 0 98.39 7.8 -6 -7 0 61.69 6.9 6 7 0 58.79 6.6 -7 -7 0 47.5 7.9 -8 -7 0 -1.6 3.6 8 7 0 -1.9 3.3 9 7 0 53.99 9.1 10 7 0 -3.4 4.4 11 7 0 23.4 7.4 11 -8 0 0 4.3 10 -8 0 -2.3 3.7 9 -8 0 16.8 5.3 9 -8 0 20.1 6.8 8 -8 0 46.1 10 8 -8 0 54.49 7.8 7 -8 0 157.38 13.8 7 -8 0 179.18 11 6 -8 0 -0.7 2.9 6 -8 0 1 2.3 5 -8 0 4.3 3.4 5 -8 0 1.6 2.2 4 -8 0 8.9 3.9 3 -8 0 39 7.1 3 -8 0 39.6 4 -3 8 0 42.9 3.9 2 -8 0 51.99 4.1 -2 8 0 47.1 4 1 -8 0 192.48 8.1 -1 8 0 199.38 8 0 8 0 408.86 13.3 -1 -8 0 200.78 9.5 1 8 0 183.68 9.4 -2 -8 0 50.29 5.3 2 8 0 51.19 5.8 -3 -8 0 39.8 6.3 -4 -8 0 6.2 2.6 -5 -8 0 1.3 2.3 5 8 0 5.4 3 -6 -8 0 2.8 2.4 6 8 0 -0.4 2.5 -7 -8 0 178.08 12 7 8 0 159.58 11.5 -8 -8 0 45.5 7.8 8 8 0 45.3 7.7 9 8 0 1.3 3.8 10 8 0 5.4 4.4 11 8 0 1.5 5.1 10 -9 0 10.7 6.5 9 -9 0 6.8 5.4 9 -9 0 9.3 4.6 8 -9 0 18.7 6.8 8 -9 0 42.8 7 7 -9 0 35.4 9.6 7 -9 0 35.7 6.3 6 -9 0 51.29 5.8 6 -9 0 44.8 8.5 5 -9 0 -1.9 1.5 5 -9 0 -3.2 2.7 4 -9 0 19.9 3.6 4 -9 0 22.8 6 -4 9 0 19.4 3.4 3 -9 0 163.08 7.7 3 -9 0 162.38 11.7 -3 9 0 158.58 7.3 2 -9 0 13.2 2.7 -2 9 0 15.8 2.7 1 -9 0 42.9 4.2 -1 9 0 40.2 4.1 0 9 0 2.1 1.9 -1 -9 0 39.1 4.6 1 9 0 46.1 5.2 -2 -9 0 8.2 2.9 2 9 0 12.4 3.6 -3 -9 0 156.88 9.1 -4 -9 0 16.6 3.9 4 9 0 14.4 4 -5 -9 0 1.6 1.9 5 9 0 2.1 2.9 -6 -9 0 62.59 7.1 6 9 0 50.99 7.7 -7 -9 0 23 5.9 7 9 0 31.6 6.3 -8 -9 0 12.5 5.4 8 9 0 26.9 6.6 10 9 0 15.7 6.8 10 -10 0 1.7 4.5 9 -10 0 1.7 5.3 8 -10 0 6.2 3.9 8 -10 0 5 4.5 7 -10 0 127.49 13 7 -10 0 128.59 9.4 6 -10 0 43.9 5.4 6 -10 0 41.1 8.9 5 -10 0 19.4 3.8 5 -10 0 10.9 4.7 4 -10 0 2 3.2 4 -10 0 -0.6 1.6 -4 10 0 2.6 2 3 -10 0 71.59 5.2 3 -10 0 84.29 8.8 -3 10 0 68.29 4.9 2 -10 0 5.7 2.2 -2 10 0 7.9 2.3 1 -10 0 43.7 4.5 -1 10 0 44.5 4.4 0 10 0 23.8 4.1 -1 -10 0 44.2 5.2 1 10 0 44.3 5.3 -2 -10 0 -0.5 1.8 -3 -10 0 69.99 6.4 3 10 0 64.49 7.4 -4 -10 0 8 3.5 -5 -10 0 18.2 4.8 5 10 0 17.1 4.8 -6 -10 0 43 6.8 6 10 0 52.09 7.8 7 10 0 143.39 11.2 -8 -10 0 -2 3.6 8 10 0 -0.8 3.6 9 10 0 5.2 4 10 10 0 2.8 4.5 10 -11 0 1.4 4.6 10 -11 0 -1.6 4.8 9 -11 0 -4.3 7.4 9 -11 0 16.5 7.9 8 -11 0 1.7 4.2 8 -11 0 -0.8 3.1 7 -11 0 39.1 6.1 7 -11 0 33 9.1 6 -11 0 24.8 7.6 6 -11 0 13.8 3.4 5 -11 0 95.39 10.6 5 -11 0 102.49 7.1 4 -11 0 27.1 4.2 4 -11 0 28.1 6.7 -4 11 0 28 3.5 3 -11 0 3.7 2 3 -11 0 9.7 4.6 -3 11 0 4.3 2.1 2 -11 0 125.79 7.3 -2 11 0 135.39 7.2 -1 11 0 246.28 10.5 0 11 0 1.5 2.1 -1 -11 0 246.88 12.4 1 11 0 247.58 12.3 -2 -11 0 141.19 9.1 2 11 0 137.69 9.9 -3 -11 0 6.7 3.1 3 11 0 8.4 4 -4 -11 0 23.6 5.1 4 11 0 22.2 5.8 -5 -11 0 69.09 7.8 -6 -11 0 16.1 4.7 6 11 0 7.7 4.4 -7 -11 0 32 6.5 7 11 0 36.6 6.8 -8 -11 0 5.8 5 8 11 0 -3.5 3.2 9 11 0 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4 1 4 51.59 4.7 5 1 4 46.3 7.4 5 1 4 42.2 4.7 6 1 4 29.1 6.6 7 1 4 9.7 3.9 7 1 4 13.7 5.2 8 1 4 14.7 6.4 8 1 4 13.7 4.5 9 1 4 0.4 3.5 9 1 4 1 4.6 10 1 4 -6.7 6.2 10 1 4 -1 4.8 11 -2 -4 2.9 5.1 10 -2 -4 22.7 7.1 9 -2 -4 0.4 4.2 7 -2 -4 38.4 7.6 7 -2 -4 35.6 7.3 -7 2 4 45.6 9 6 -2 -4 86.09 8.6 6 -2 -4 73.99 8.1 -6 2 4 86.89 8.9 -6 2 4 77.79 8.8 5 -2 -4 1.5 2.5 5 -2 -4 2.2 2.8 -5 2 4 3.6 3.3 -5 2 4 3.4 3.2 4 -2 -4 31.5 5.7 4 -2 -4 23.7 5.3 -4 2 4 25.1 5.4 -4 2 4 22.2 5.1 3 -2 -4 234.08 11 3 -2 -4 232.98 12.3 -3 2 4 226.98 11.8 -3 2 4 219.88 11 2 -2 -4 11 3 2 -2 -4 9 3.5 -2 2 4 14.8 3.4 -2 2 4 32.9 5.6 1 -2 -4 1234.08 26.1 1 -2 -4 1233.28 41.1 -1 2 4 1214.88 26.2 -1 2 4 1213.08 30.3 0 -2 -4 58.19 3.6 0 -2 -4 52.69 5.6 0 2 4 46.9 3.3 0 2 4 61.79 5.8 -1 -2 -4 56.19 8 1 2 4 55.09 5.7 1 2 4 59.29 2.9 -2 -2 -4 585.14 20.1 2 2 4 609.84 20.2 2 2 4 594.24 12.8 3 2 4 6.1 1.6 3 2 4 7.1 3.7 4 2 4 113.49 9.3 4 2 4 108.99 5.9 5 2 4 106.39 9.8 5 2 4 119.09 7.1 6 2 4 182.18 9.9 6 2 4 154.18 12.5 7 2 4 9.9 4.7 7 2 4 6.2 3.1 8 2 4 7.1 5.3 8 2 4 5.3 3.6 9 2 4 -4.8 2.6 9 2 4 11.6 5.7 10 2 4 -0.1 3.8 10 2 4 2.8 4.8 11 -3 -4 13.6 9.7 10 -3 -4 17.4 6.9 9 -3 -4 3.2 4.9 8 -3 -4 16.9 6.8 7 -3 -4 48.5 8.3 7 -3 -4 54.59 8.6 -7 3 4 60.99 9.5 6 -3 -4 48.2 8 6 -3 -4 36.8 6.9 -6 3 4 35.6 7.3 -6 3 4 33.3 6.8 5 -3 -4 0.3 2.8 5 -3 -4 3.2 3 -5 3 4 0.7 2.7 -5 3 4 5.3 2.9 4 -3 -4 34.8 5.6 4 -3 -4 39.9 6.9 -4 3 4 25.3 5.6 -4 3 4 39 6.4 3 -3 -4 58.49 5.7 3 -3 -4 63.69 6.7 -3 3 4 51.69 5.8 -3 3 4 50.19 6 2 -3 -4 6.5 3 2 -3 -4 2.9 2.5 -2 3 4 2.3 2.7 -2 3 4 3.4 2.1 1 -3 -4 302.37 13.5 1 -3 -4 325.67 10.3 -1 3 4 298.87 13.3 -1 3 4 326.67 10.5 0 -3 -4 11 3.3 0 -3 -4 7.8 1.6 0 3 4 7.1 3.2 -1 -3 -4 43.2 5.3 1 3 4 41.2 6.3 -2 -3 -4 138.49 9.4 2 3 4 142.59 11.2 3 3 4 0.4 2.6 3 3 4 0.9 0.9 4 3 4 138.99 6.1 4 3 4 131.19 10.3 5 3 4 173.68 8 5 3 4 165.78 12.4 6 3 4 13 4.8 6 3 4 11.2 3.4 -7 -3 -4 -0.4 2.7 7 3 4 -4.2 2.1 7 3 4 2.2 3.2 -8 -3 -4 16.3 5.7 8 3 4 18.5 7.6 8 3 4 13.8 5 9 3 4 6.4 5.5 9 3 4 -1.3 3.2 10 3 4 9.7 5 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63.69 4.7 -1 5 6 63.19 5.2 -1 5 6 52.39 8.7 0 -5 -6 108.69 10 0 -5 -6 111.39 5 0 5 6 114.49 10.2 0 5 6 109.89 5.2 -1 -5 -6 27.3 6.3 1 5 6 28 6.5 -2 -5 -6 78.99 8.7 2 5 6 89.59 9.3 -3 -5 -6 14.2 5.2 3 5 6 10.9 5.1 4 5 6 17.8 5.6 5 5 6 11.1 4.6 6 5 6 144.69 5.9 6 5 6 149.09 15.7 7 5 6 37.5 4.2 7 5 6 36.6 8.7 8 5 6 -2.4 5 8 5 6 -0.3 2.5 9 5 6 -0.3 2.8 9 5 6 -5.6 5.3 10 -6 -6 20 11.5 9 -6 -6 8.5 5.4 8 -6 -6 -1.3 4.2 -8 6 6 6.7 4.6 -7 6 6 26.1 7.1 6 -6 -6 7.2 4.5 -6 6 6 8.3 4.1 -6 6 6 13.1 5.8 5 -6 -6 12.5 4.8 5 -6 -6 7.7 4.4 -5 6 6 10.5 5.4 -5 6 6 13.8 4.6 4 -6 -6 0.8 2.2 4 -6 -6 1.1 2.8 -4 6 6 -1.9 3.1 -4 6 6 -3.2 2.3 3 -6 -6 -1.5 3 3 -6 -6 3.7 2.7 -3 6 6 0.2 2.3 -3 6 6 6.3 4 2 -6 -6 312.17 12.5 2 -6 -6 323.67 17.5 -2 6 6 324.27 17.2 1 -6 -6 69.99 8.1 1 -6 -6 71.79 5.1 -1 6 6 79.89 5.8 -1 6 6 71.79 10.1 0 -6 -6 8.1 1.7 0 -6 -6 3.3 3.2 0 6 6 10.3 4.7 -1 -6 -6 3.8 3.4 1 6 6 4.7 3.5 -2 -6 -6 206.98 14.4 2 6 6 221.48 15 -3 -6 -6 223.98 15.5 3 6 6 204.38 15.2 4 6 6 4.2 4.3 5 6 6 45.9 9.4 6 6 6 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6.5 6 -12 7 3.1 5.4 8 11 -7 -0.8 5.6 7 11 -7 7.9 5.7 6 11 -7 35.9 8.4 4 11 -7 94.09 9.7 3 11 -7 17.8 5 2 11 -7 0.1 2.7 1 11 -7 11.9 3.6 0 11 -7 -0.5 2.1 -1 11 -7 30.9 3 5 -11 7 -9.4 3.4 6 -11 7 25.5 8.8 7 -11 7 -0.8 5.5 8 10 -7 29.4 12.7 7 10 -7 1 4.9 6 10 -7 100.79 12 5 10 -7 -4 3.4 4 10 -7 19.8 6.2 3 10 -7 1.8 3.4 2 10 -7 18 5 1 10 -7 6.2 2.9 0 10 -7 3 2.3 -1 10 -7 66.79 5 5 -10 7 -4.6 4.1 6 -10 7 9.2 6.2 7 -10 7 -6.2 4.9 9 9 -7 12.7 6.8 8 9 -7 -2.2 4.4 7 9 -7 -0.9 5.1 6 9 -7 7.5 5.8 5 9 -7 57.29 10.7 5 9 -7 73.79 9.1 3 9 -7 94.99 9.1 2 9 -7 1 2.7 1 9 -7 9 3.4 -1 -9 7 12.3 4.6 0 9 -7 -4.2 1.8 0 -9 7 4.4 3.3 -1 9 -7 89.99 6.3 1 -9 7 89.49 9.7 2 -9 7 20.7 3 2 -9 7 19.7 5.8 4 -9 7 3.4 1.3 5 -9 7 11.5 5.3 5 -9 7 13.5 2.1 6 -9 7 4.4 2 6 -9 7 10.3 5.5 7 -9 7 -7.1 4.4 7 -9 7 1.4 2.2 7 -9 7 0.1 2.1 9 8 -7 -3.2 5.3 8 8 -7 6.8 4.9 7 8 -7 10.4 5.1 6 8 -7 14.4 6.4 5 8 -7 4.7 3.8 5 8 -7 4.9 4.1 3 8 -7 28.2 6.4 -3 -8 7 16.7 8.1 2 8 -7 25.4 5.3 -2 -8 7 24 6 1 8 -7 55.39 6.2 -1 -8 7 51.39 8.1 0 8 -7 3 3 0 -8 7 1.7 2.5 -1 8 -7 -3.5 1.7 1 -8 7 0.4 1.9 1 -8 7 1.4 3.1 -2 8 -7 82.19 6 2 -8 7 75.79 8.9 2 -8 7 75.39 5.6 3 -8 7 126.89 6.5 4 -8 7 4.1 1.9 5 -8 7 1.3 5.1 5 -8 7 7.6 2.4 6 -8 7 3.5 2.5 6 -8 7 5.1 4 7 -8 7 -3.7 4.5 8 -8 7 -9.9 4.4 8 -8 7 2.3 3.2 8 7 -7 17.3 7.2 7 7 -7 1.3 3.8 6 7 -7 -1.8 4.1 5 7 -7 4.3 4.2 5 7 -7 0.1 3.9 4 7 -7 21.1 6.2 3 7 -7 44.7 7.6 -3 -7 7 49.3 8.6 2 7 -7 36.1 6.5 -2 -7 7 40.2 6.5 -2 -7 7 35.8 6.8 1 7 -7 71.99 7 -1 -7 7 66.19 6.7 0 7 -7 58.19 6.2 0 -7 7 50.09 5.6 0 -7 7 43 7.5 -1 7 -7 73.09 6.6 1 -7 7 64.99 7.6 1 -7 7 57.59 5.8 -2 7 -7 73.69 6.3 2 -7 7 79.79 6.1 2 -7 7 84.09 10.1 3 -7 7 234.68 10.2 4 -7 7 44.2 4.7 5 -7 7 24.5 6.8 5 -7 7 32.4 4.9 7 -7 7 26.7 7.4 7 -7 7 14.2 4 8 -7 7 -2.9 3.2 8 -7 7 -1.3 4.3 9 6 -7 12.5 6.5 8 6 -7 0 5.2 7 6 -7 -2.2 3.5 6 6 -7 -5.3 2.5 5 6 -7 38 8.1 4 6 -7 0.8 2.9 4 6 -7 -0.2 5.2 -4 -6 7 1.3 3.4 3 6 -7 89.69 9.6 3 6 -7 70.79 8.3 -3 -6 7 83.19 8.9 -3 -6 7 74.99 8.1 2 6 -7 29.2 5.9 -2 -6 7 26.6 9.2 -2 -6 7 23.6 5.5 1 6 -7 -0.1 2.8 -1 -6 7 1.7 3 -1 -6 7 -0.5 3.1 0 6 -7 19.1 4.4 0 -6 7 21.1 5.3 -1 6 -7 86.89 7.2 1 -6 7 94.79 7.2 1 -6 7 77.59 7.9 2 -6 7 182.68 11.9 2 -6 7 208.08 10.2 3 -6 7 -1.9 2 4 -6 7 18.5 4.1 5 -6 7 71.99 10.9 6 -6 7 10.3 3.8 6 -6 7 16.2 6 7 -6 7 0.4 4.5 7 -6 7 -2.2 2.8 8 -6 7 15.3 6.2 8 -6 7 0.3 3.5 10 5 -7 12.3 6.1 9 5 -7 1.6 5 8 5 -7 1.6 4.6 7 5 -7 8.8 5.3 6 5 -7 130.69 12.3 5 5 -7 1.8 3.9 5 5 -7 8.2 4 4 5 -7 182.28 13 4 5 -7 190.38 15.3 -4 -5 7 158.28 12.1 -4 -5 7 180.28 13 3 5 -7 166.68 12.5 3 5 -7 171.18 12.2 -3 -5 7 175.28 11.7 2 5 -7 108.19 9 -2 -5 7 113.89 9.4 -2 -5 7 118.69 9.3 1 5 -7 189.68 11.6 -1 -5 7 201.88 12.3 -1 -5 7 219.08 12 0 5 -7 -2.6 2.1 0 -5 7 0.7 2.5 0 -5 7 -2.6 2.3 -1 5 -7 28.1 5.1 1 -5 7 26.1 5 1 -5 7 27.5 5.3 -2 5 -7 -2.8 2.4 2 -5 7 4.4 3.1 2 -5 7 3.2 2.9 3 -5 7 9.5 3.3 4 -5 7 40.1 6.1 5 -5 7 7.1 4.1 5 -5 7 -1.6 2.2 6 -5 7 0.7 3.7 6 -5 7 4 2.9 7 -5 7 -1.5 3.4 7 -5 7 -1.6 3 8 -5 7 13.9 5.4 8 -5 7 12.7 5.6 10 4 -7 -2.8 4.6 9 4 -7 17.7 7 8 4 -7 5.4 4.5 7 4 -7 7.3 5.7 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6.1 0 -3 7 38.8 6.4 0 -3 7 41.5 6 -1 3 -7 53.39 6.3 1 -3 7 49.1 5.6 1 -3 7 53.39 6.3 -2 3 -7 178.78 11.2 2 -3 7 182.58 11.1 2 -3 7 179.08 10.2 -3 3 -7 271.17 14.4 3 -3 7 298.07 14.5 4 -3 7 10.1 4.3 4 -3 7 15.5 4.7 5 -3 7 85.99 8.9 5 -3 7 98.09 9.4 6 -3 7 1 3 6 -3 7 2.9 3.5 7 -3 7 3 3.8 7 -3 7 1.1 3.7 8 -3 7 9.9 4.7 8 -3 7 4 4.2 9 -3 7 4 4.5 9 -3 7 -3.8 3.9 10 2 -7 -6.3 6 9 2 -7 -0.2 4.5 8 2 -7 -2.6 4.7 7 2 -7 72.09 11.3 6 2 -7 79.59 9.7 -6 -2 7 69.69 12.6 5 2 -7 73.49 9.3 5 2 -7 80.69 9.7 -5 -2 7 86.89 11.9 -5 -2 7 62.59 7.8 4 2 -7 353.86 28.5 4 2 -7 410.96 19 -4 -2 7 397.76 19.3 -4 -2 7 424.06 19.2 3 2 -7 11.6 3.9 3 2 -7 9.9 3.9 -3 -2 7 11.4 4.3 -3 -2 7 12.8 4.9 2 2 -7 22.2 5.4 2 2 -7 23.6 5.2 -2 -2 7 15.1 3.8 -2 -2 7 23.5 5.8 1 2 -7 13.1 4.5 -1 -2 7 6.2 3.3 -1 -2 7 6.2 3.4 0 2 -7 31.9 6 0 -2 7 34.5 5.6 0 -2 7 39 6.6 -1 2 -7 100.89 8.6 1 -2 7 118.89 9.1 1 -2 7 95.19 7.1 -2 2 -7 23.1 5.2 2 -2 7 24.7 5.6 2 -2 7 20.2 4.1 -3 2 -7 163.68 11.6 3 -2 7 194.88 12.1 3 -2 7 186.18 10.2 4 -2 7 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7 63.69 10.5 6 0 -7 -1.7 3.2 -6 0 7 3.9 6.5 5 0 -7 232.68 14.7 5 0 -7 246.68 16.2 -5 0 7 240.38 15.1 -5 0 7 230.08 15.3 4 0 -7 1.9 3.2 4 0 -7 -0.1 2.8 -4 0 7 0.5 3.2 -4 0 7 -1.7 2.9 3 0 -7 20.1 4.6 3 0 -7 20.8 5.7 -3 0 7 24.3 6.1 -3 0 7 30.2 5.6 2 0 -7 -0.2 2 2 0 -7 -1.7 2.6 -2 0 7 1.1 2.2 -2 0 7 3.1 3.1 1 0 -7 23 6 1 0 -7 25 5.5 -1 0 7 19.2 4.1 -1 0 7 21.3 5.6 0 0 -7 -3.2 2.1 0 0 7 1 2.6 -1 0 -7 78.99 8 1 0 7 65.39 7.5 1 0 7 71.79 5.6 -2 0 -7 -1.8 2.7 2 0 7 0.6 1.8 2 0 7 3.5 3 -3 0 -7 -0.3 2.9 3 0 7 -1.8 1.6 3 0 7 3.9 3.2 3 0 7 0.9 2.1 4 0 7 3.7 3.3 4 0 7 -3.7 1.7 5 0 7 7.6 3.1 5 0 7 12.1 4.6 6 0 7 1.9 3.4 6 0 7 -3 2.3 7 0 7 222.38 12.1 7 0 7 206.98 16 8 0 7 4.1 3 8 0 7 -5.8 3.1 9 0 7 -0.1 5.4 9 0 7 0.8 3.4 9 -1 -7 -0.6 4.5 8 -1 -7 56.59 10.3 7 -1 -7 2.8 4.5 -7 1 7 12.2 5.5 6 -1 -7 26.3 6.9 -6 1 7 32.5 7.4 5 -1 -7 26.2 6.2 5 -1 -7 42.1 8.6 -5 1 7 28.7 7.3 -5 1 7 32.8 7.3 4 -1 -7 72.19 8.7 4 -1 -7 76.09 8.1 -4 1 7 74.89 9.4 -4 1 7 75.59 8.1 3 -1 -7 52.59 8.9 3 -1 -7 63.19 6.5 -3 1 7 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4 3 7 12.4 5.6 5 3 7 92.69 4.7 5 3 7 79.59 10 5 3 7 88.49 4.6 6 3 7 5 1.9 6 3 7 -2.4 4.6 7 3 7 9.9 5.5 7 3 7 6.2 3 8 3 7 7.9 5.1 9 3 7 4.4 4.7 9 3 7 0.2 3.2 10 -4 -7 -9.4 5.4 9 -4 -7 28.5 8.2 8 -4 -7 12 5.9 -8 4 7 23.6 7.9 7 -4 -7 20.5 6.5 -7 4 7 12.8 6.1 6 -4 -7 59.49 9.2 -6 4 7 56.39 9.9 -6 4 7 71.09 10.8 5 -4 -7 40 7.3 -5 4 7 27.9 7.4 4 -4 -7 9 4.1 4 -4 -7 2.7 4 -4 4 7 8.9 4.7 -4 4 7 8.6 3.7 3 -4 -7 59.69 9.6 3 -4 -7 71.69 7.1 -3 4 7 56.49 9.3 -3 4 7 57.79 6.6 2 -4 -7 8.9 2.9 -2 4 7 10.6 3.2 -2 4 7 11.7 4.8 1 -4 -7 0.2 1.7 1 -4 -7 -2 2.3 -1 4 7 3.2 3.1 -1 4 7 2.8 2 0 -4 -7 4.1 3.4 0 4 7 6.9 2.3 0 4 7 7.4 4.1 -1 -4 -7 9 4.5 1 4 7 12.6 1.8 1 4 7 16.7 5.5 -2 -4 -7 2.5 6 2 4 7 1.4 3.5 -3 -4 -7 -0.6 2.7 3 4 7 -2.6 3.2 4 4 7 3.4 3.8 5 4 7 20.1 6.6 6 4 7 29.3 7.9 6 4 7 38 3 7 4 7 1.6 2.1 7 4 7 -3.9 3.9 8 4 7 1.2 2.5 8 4 7 -0.1 4.9 9 4 7 2.2 5.1 9 4 7 -5.2 3 10 -5 -7 3.5 5.5 9 -5 -7 -4.9 4.1 8 -5 -7 11.9 5.7 -8 5 7 1.5 4.2 7 -5 -7 4.6 4.2 -7 5 7 10.5 6.3 6 -5 -7 119.39 11 -6 5 7 114.99 12.4 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