#------------------------------------------------------------------------------ #$Date: 2021-09-16 01:10:17 +0300 (Thu, 16 Sep 2021) $ #$Revision: 269158 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564661.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_1564661 loop_ _publ_author_name 'Wang, Lu' 'Shi, Fuxing' 'Qi, Chaorong' 'Xu, Wenjie' 'Xiong, Wenfang' 'Kang, Bangxiong' 'Jiang, Huanfeng' _publ_section_title ; Stereodivergent synthesis of \b-iodoenol carbamates with CO2via photocatalysis ; _journal_issue 35 _journal_name_full 'Chemical Science' _journal_page_first 11821 _journal_page_last 11830 _journal_paper_doi 10.1039/D1SC03366B _journal_volume 12 _journal_year 2021 _chemical_formula_moiety 'C13 H15 I N2 O4' _chemical_formula_sum 'C13 H15 I N2 O4' _chemical_formula_weight 390.17 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_block_doi 10.5517/ccdc.csd.cc26j8vw _audit_creation_date 2019-06-11 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-10-30 deposited with the CCDC. 2021-08-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.3680(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.0208(5) _cell_length_b 12.6688(5) _cell_length_c 8.9165(3) _cell_measurement_reflns_used 4978 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.154 _cell_measurement_theta_min 2.801 _cell_volume 1464.40(9) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 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 100.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0638 _diffrn_reflns_av_unetI/netI 0.0562 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 14030 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.484 _diffrn_reflns_theta_min 2.248 _exptl_absorpt_coefficient_mu 2.201 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5776 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0956 before and 0.0557 after correction. The Ratio of minimum to maximum transmission is 0.7747. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.770 _exptl_crystal_description block _exptl_crystal_F_000 768 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.826 _refine_diff_density_min -0.699 _refine_diff_density_rms 0.139 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 183 _refine_ls_number_reflns 3357 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0617 _refine_ls_R_factor_gt 0.0368 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0121P)^2^+2.6193P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0610 _refine_ls_wR_factor_ref 0.0701 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2553 _reflns_number_total 3357 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 22019681wl1_0m_a.res in P2(1)/c 22019681wl1_0m.res created by SHELXL-2018/3 at 10:49:10 on 11-Jun-2019 REM Old TITL 22019681WL1_0m in P21/a #14 REM SHELXT solution in P2(1)/c REM R1 0.077, Rweak 0.004, Alpha 0.046, Orientation a'=c, b'=-b, c'=a REM Formula found by SHELXT: C14 O3 N2 I CELL 0.71073 13.0208 12.6688 8.9165 90 95.368 90 ZERR 4 0.0005 0.0005 0.0003 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H I N O UNIT 52 60 4 8 16 L.S. 4 PLAN 20 SIZE 0.12 0.08 0.05 TEMP -173.15 BOND $H list 4 fmap 2 ACTA REM REM REM WGHT 0.012100 2.619300 FVAR 0.36258 I1 3 0.851003 -0.064635 0.530712 11.00000 0.02132 0.02380 = 0.02856 -0.00116 0.00322 -0.00131 O2 5 0.725992 0.138246 0.404602 11.00000 0.01411 0.02833 = 0.01822 -0.00483 -0.00025 -0.00312 O1 5 0.622352 0.157725 0.595045 11.00000 0.02011 0.02603 = 0.02036 -0.00145 0.00201 -0.00266 O3 5 0.940734 0.647026 0.647057 11.00000 0.03934 0.02956 = 0.03215 -0.00356 -0.00436 -0.00819 O4 5 0.820198 0.672136 0.466305 11.00000 0.03763 0.02944 = 0.03981 0.00352 -0.00685 0.00293 N1 4 0.555565 0.120505 0.354628 11.00000 0.01476 0.02150 = 0.01943 -0.00025 -0.00225 -0.00300 N2 4 0.873243 0.614254 0.552099 11.00000 0.03021 0.02795 = 0.02294 -0.00042 0.00747 -0.00171 C11 1 0.857098 0.499480 0.540413 11.00000 0.02029 0.02539 = 0.01940 -0.00198 0.00605 -0.00328 C13 1 0.893875 0.326984 0.633900 11.00000 0.02157 0.02518 = 0.01611 0.00207 -0.00057 0.00065 AFIX 43 H13 2 0.929698 0.281170 0.705139 11.00000 -1.20000 AFIX 0 C9 1 0.772814 0.353195 0.415635 11.00000 0.01943 0.03056 = 0.01519 -0.00375 0.00246 -0.00624 AFIX 43 H9 2 0.725850 0.325680 0.337379 11.00000 -1.20000 AFIX 0 C8 1 0.825316 0.284053 0.519122 11.00000 0.01796 0.01823 = 0.01917 0.00106 0.00666 -0.00022 C10 1 0.788619 0.460521 0.426263 11.00000 0.02036 0.02956 = 0.01421 0.00161 0.00091 0.00311 AFIX 43 H10 2 0.752885 0.507091 0.356003 11.00000 -1.20000 AFIX 0 C12 1 0.910289 0.434255 0.645364 11.00000 0.01928 0.02686 = 0.01626 -0.00068 -0.00174 -0.00002 AFIX 43 H12 2 0.956912 0.462726 0.723291 11.00000 -1.20000 AFIX 0 C5 1 0.631033 0.140555 0.462633 11.00000 0.01945 0.01402 = 0.02047 -0.00032 -0.00033 0.00065 C7 1 0.874075 0.096254 0.563648 11.00000 0.02118 0.02549 = 0.02305 -0.00479 0.00320 -0.00745 AFIX 43 H7 2 0.933821 0.118520 0.624777 11.00000 -1.20000 AFIX 0 C6 1 0.809751 0.169922 0.503816 11.00000 0.02007 0.02696 = 0.01514 -0.00097 0.00485 0.00023 C3 1 0.573700 0.099681 0.197527 11.00000 0.02457 0.02361 = 0.01893 0.00100 -0.00413 -0.00507 AFIX 23 H3A 2 0.635474 0.139160 0.172575 11.00000 -1.20000 H3B 2 0.513957 0.125186 0.130463 11.00000 -1.20000 AFIX 0 C2 1 0.448860 0.115987 0.393878 11.00000 0.01864 0.02378 = 0.03126 0.00273 -0.00225 -0.00403 AFIX 23 H2A 2 0.448724 0.103302 0.503417 11.00000 -1.20000 H2B 2 0.412838 0.056249 0.340165 11.00000 -1.20000 AFIX 0 C4 1 0.589416 -0.016525 0.169939 11.00000 0.03055 0.02735 = 0.02464 -0.00607 -0.00146 -0.00597 AFIX 137 H4A 2 0.599926 -0.027834 0.063727 11.00000 -1.50000 H4B 2 0.528413 -0.055807 0.194751 11.00000 -1.50000 H4C 2 0.650110 -0.041369 0.233432 11.00000 -1.50000 AFIX 0 C1 1 0.391728 0.217213 0.352721 11.00000 0.02700 0.02632 = 0.05665 0.00820 0.00606 0.00378 AFIX 137 H1A 2 0.393056 0.230708 0.244696 11.00000 -1.50000 H1B 2 0.425003 0.275874 0.410112 11.00000 -1.50000 H1C 2 0.320058 0.210731 0.376651 11.00000 -1.50000 AFIX 0 HKLF 4 REM 22019681wl1_0m_a.res in P2(1)/c REM wR2 = 0.0701, GooF = S = 1.037, Restrained GooF = 1.037 for all data REM R1 = 0.0368 for 2553 Fo > 4sig(Fo) and 0.0617 for all 3357 data REM 183 parameters refined using 0 restraints END WGHT 0.0067 2.5465 REM Highest difference peak 0.826, deepest hole -0.699, 1-sigma level 0.139 Q1 1 0.5569 0.0640 0.5914 11.00000 0.05 0.83 Q2 1 0.8602 -0.0575 0.3740 11.00000 0.05 0.57 Q3 1 0.8804 0.6355 0.8356 11.00000 0.05 0.55 Q4 1 0.8627 -0.1301 0.6486 11.00000 0.05 0.54 Q5 1 0.8559 0.1888 0.5305 11.00000 0.05 0.52 Q6 1 0.7981 0.4843 0.2097 11.00000 0.05 0.50 Q7 1 1.0424 0.1444 0.6393 11.00000 0.05 0.50 Q8 1 0.9523 -0.0625 0.5891 11.00000 0.05 0.50 Q9 1 0.8401 -0.0665 0.6944 11.00000 0.05 0.49 Q10 1 0.2480 0.2721 0.2015 11.00000 0.05 0.49 Q11 1 0.7552 -0.0720 0.4515 11.00000 0.05 0.49 Q12 1 0.7949 -0.0151 0.3959 11.00000 0.05 0.48 Q13 1 0.9204 0.5591 0.8249 11.00000 0.05 0.47 Q14 1 0.9161 0.6976 0.3954 11.00000 0.05 0.46 Q15 1 0.8764 0.2692 0.5507 11.00000 0.05 0.45 Q16 1 0.7991 0.7744 0.4149 11.00000 0.05 0.45 Q17 1 0.7777 0.4807 0.3519 11.00000 0.05 0.44 Q18 1 0.6387 0.5166 0.3919 11.00000 0.05 0.44 Q19 1 0.9584 -0.1128 0.5231 11.00000 0.05 0.44 Q20 1 0.4942 0.1373 0.3718 11.00000 0.05 0.44 REM The information below was added by Olex2. REM REM R1 = 0.0368 for 2553 Fo > 4sig(Fo) and 0.0617 for all 14473 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.83, deepest hole -0.70 REM Mean Shift 0.001, Max Shift 0.004. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0617 REM R1_gt = 0.0368 REM wR_ref = 0.0701 REM GOOF = 1.037 REM Shift_max = 0.004 REM Shift_mean = 0.001 REM Reflections_all = 14473 REM Reflections_gt = 2553 REM Parameters = n/a REM Hole = -0.70 REM Peak = 0.83 REM Flack = n/a ; _cod_data_source_file d1sc03366b2.cif _cod_data_source_block 22019681wl1_0m _cod_database_code 1564661 _shelx_shelxl_version_number 2018/3 _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 0.898 _shelx_estimated_absorpt_t_min 0.778 _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 Secondary CH2 refined with riding coordinates: C3(H3A,H3B), C2(H2A,H2B) 2.b Aromatic/amide H refined with riding coordinates: C13(H13), C9(H9), C10(H10), C12(H12), C7(H7) 2.c Idealised Me refined as rotating group: C4(H4A,H4B,H4C), C1(H1A,H1B,H1C) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 I1 I 0.85100(2) -0.06463(2) 0.53071(3) 0.02451(9) Uani 1 1 d . . . . . O2 O 0.72599(18) 0.1382(2) 0.4046(3) 0.0203(6) Uani 1 1 d . . . . . O1 O 0.62235(19) 0.1577(2) 0.5950(3) 0.0222(6) Uani 1 1 d . . . . . O3 O 0.9407(2) 0.6470(2) 0.6471(3) 0.0342(7) Uani 1 1 d . . . . . O4 O 0.8202(2) 0.6721(2) 0.4663(3) 0.0363(7) Uani 1 1 d . . . . . N1 N 0.5556(2) 0.1205(2) 0.3546(3) 0.0188(7) Uani 1 1 d . . . . . N2 N 0.8732(3) 0.6143(3) 0.5521(4) 0.0267(8) Uani 1 1 d . . . . . C11 C 0.8571(3) 0.4995(3) 0.5404(4) 0.0214(8) Uani 1 1 d . . . . . C13 C 0.8939(3) 0.3270(3) 0.6339(4) 0.0211(8) Uani 1 1 d . . . . . H13 H 0.929698 0.281170 0.705139 0.025 Uiso 1 1 calc R . . . . C9 C 0.7728(3) 0.3532(3) 0.4156(4) 0.0217(9) Uani 1 1 d . . . . . H9 H 0.725850 0.325680 0.337379 0.026 Uiso 1 1 calc R . . . . C8 C 0.8253(3) 0.2841(3) 0.5191(4) 0.0181(8) Uani 1 1 d . . . . . C10 C 0.7886(3) 0.4605(3) 0.4263(4) 0.0214(9) Uani 1 1 d . . . . . H10 H 0.752885 0.507091 0.356003 0.026 Uiso 1 1 calc R . . . . C12 C 0.9103(3) 0.4343(3) 0.6454(4) 0.0210(8) Uani 1 1 d . . . . . H12 H 0.956912 0.462726 0.723291 0.025 Uiso 1 1 calc R . . . . C5 C 0.6310(3) 0.1406(3) 0.4626(4) 0.0181(8) Uani 1 1 d . . . . . C7 C 0.8741(3) 0.0963(3) 0.5636(4) 0.0232(9) Uani 1 1 d . . . . . H7 H 0.933821 0.118520 0.624777 0.028 Uiso 1 1 calc R . . . . C6 C 0.8098(3) 0.1699(3) 0.5038(4) 0.0205(8) Uani 1 1 d . . . . . C3 C 0.5737(3) 0.0997(3) 0.1975(4) 0.0228(9) Uani 1 1 d . . . . . H3A H 0.635474 0.139160 0.172575 0.027 Uiso 1 1 calc R . . . . H3B H 0.513957 0.125186 0.130463 0.027 Uiso 1 1 calc R . . . . C2 C 0.4489(3) 0.1160(3) 0.3939(5) 0.0248(9) Uani 1 1 d . . . . . H2A H 0.448724 0.103302 0.503417 0.030 Uiso 1 1 calc R . . . . H2B H 0.412838 0.056249 0.340165 0.030 Uiso 1 1 calc R . . . . C4 C 0.5894(3) -0.0165(3) 0.1699(4) 0.0278(9) Uani 1 1 d . . . . . H4A H 0.599926 -0.027834 0.063727 0.042 Uiso 1 1 calc GR . . . . H4B H 0.528413 -0.055807 0.194751 0.042 Uiso 1 1 calc GR . . . . H4C H 0.650110 -0.041369 0.233432 0.042 Uiso 1 1 calc GR . . . . C1 C 0.3917(3) 0.2172(3) 0.3527(5) 0.0365(11) Uani 1 1 d . . . . . H1A H 0.393056 0.230708 0.244696 0.055 Uiso 1 1 calc GR . . . . H1B H 0.425003 0.275874 0.410112 0.055 Uiso 1 1 calc GR . . . . H1C H 0.320058 0.210731 0.376651 0.055 Uiso 1 1 calc GR . . . . 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 I1 0.02132(14) 0.02380(14) 0.02856(14) -0.00116(13) 0.00322(9) -0.00131(12) O2 0.0141(13) 0.0283(16) 0.0182(12) -0.0048(12) -0.0002(10) -0.0031(11) O1 0.0201(14) 0.0260(15) 0.0204(13) -0.0015(12) 0.0020(11) -0.0027(12) O3 0.0393(18) 0.0296(17) 0.0321(16) -0.0036(14) -0.0044(14) -0.0082(14) O4 0.0376(18) 0.0294(18) 0.0398(18) 0.0035(15) -0.0069(14) 0.0029(15) N1 0.0148(16) 0.0215(18) 0.0194(15) -0.0003(14) -0.0022(12) -0.0030(13) N2 0.030(2) 0.028(2) 0.0229(18) -0.0004(16) 0.0075(16) -0.0017(16) C11 0.020(2) 0.025(2) 0.0194(18) -0.0020(18) 0.0060(15) -0.0033(18) C13 0.022(2) 0.025(2) 0.0161(18) 0.0021(17) -0.0006(15) 0.0007(17) C9 0.019(2) 0.031(2) 0.0152(17) -0.0038(17) 0.0025(15) -0.0062(17) C8 0.018(2) 0.018(2) 0.0192(18) 0.0011(16) 0.0067(15) -0.0002(15) C10 0.020(2) 0.030(2) 0.0142(17) 0.0016(16) 0.0009(15) 0.0031(17) C12 0.019(2) 0.027(2) 0.0163(17) -0.0007(18) -0.0017(14) 0.0000(18) C5 0.019(2) 0.0140(18) 0.0205(18) -0.0003(16) -0.0003(15) 0.0006(15) C7 0.021(2) 0.025(2) 0.0231(19) -0.0048(17) 0.0032(16) -0.0074(16) C6 0.020(2) 0.027(2) 0.0151(17) -0.0010(17) 0.0048(15) 0.0002(17) C3 0.025(2) 0.024(2) 0.0189(18) 0.0010(16) -0.0041(16) -0.0051(17) C2 0.019(2) 0.024(2) 0.031(2) 0.0027(18) -0.0023(16) -0.0040(17) C4 0.031(2) 0.027(2) 0.025(2) -0.0061(19) -0.0015(18) -0.0060(19) C1 0.027(2) 0.026(2) 0.057(3) 0.008(2) 0.006(2) 0.0038(19) 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' I I -0.4742 1.8119 '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 _geom_angle_publ_flag C5 O2 C6 115.4(3) . . ? C5 N1 C3 123.4(3) . . ? C5 N1 C2 119.1(3) . . ? C2 N1 C3 117.5(3) . . ? O3 N2 C11 118.0(3) . . ? O4 N2 O3 123.4(4) . . ? O4 N2 C11 118.6(3) . . ? C10 C11 N2 118.9(4) . . ? C10 C11 C12 122.2(4) . . ? C12 C11 N2 118.9(4) . . ? C8 C13 H13 119.3 . . ? C12 C13 H13 119.3 . . ? C12 C13 C8 121.3(4) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? C10 C9 C8 120.7(4) . . ? C13 C8 C9 118.4(4) . . ? C13 C8 C6 121.6(3) . . ? C9 C8 C6 120.0(3) . . ? C11 C10 H10 120.5 . . ? C9 C10 C11 119.1(4) . . ? C9 C10 H10 120.5 . . ? C11 C12 H12 120.8 . . ? C13 C12 C11 118.3(4) . . ? C13 C12 H12 120.8 . . ? O1 C5 O2 122.3(3) . . ? O1 C5 N1 127.3(3) . . ? N1 C5 O2 110.4(3) . . ? I1 C7 H7 118.2 . . ? C6 C7 I1 123.6(3) . . ? C6 C7 H7 118.2 . . ? O2 C6 C8 115.8(3) . . ? C7 C6 O2 118.5(4) . . ? C7 C6 C8 125.3(4) . . ? N1 C3 H3A 109.3 . . ? N1 C3 H3B 109.3 . . ? N1 C3 C4 111.6(3) . . ? H3A C3 H3B 108.0 . . ? C4 C3 H3A 109.3 . . ? C4 C3 H3B 109.3 . . ? N1 C2 H2A 109.3 . . ? N1 C2 H2B 109.3 . . ? N1 C2 C1 111.4(3) . . ? H2A C2 H2B 108.0 . . ? C1 C2 H2A 109.3 . . ? C1 C2 H2B 109.3 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I1 C7 2.077(4) . ? O2 C5 1.385(4) . ? O2 C6 1.397(4) . ? O1 C5 1.216(4) . ? O3 N2 1.234(4) . ? O4 N2 1.225(4) . ? N1 C5 1.334(4) . ? N1 C3 1.466(4) . ? N1 C2 1.465(5) . ? N2 C11 1.471(5) . ? C11 C10 1.380(5) . ? C11 C12 1.385(5) . ? C13 H13 0.9500 . ? C13 C8 1.403(5) . ? C13 C12 1.378(5) . ? C9 H9 0.9500 . ? C9 C8 1.403(5) . ? C9 C10 1.377(5) . ? C8 C6 1.465(5) . ? C10 H10 0.9500 . ? C12 H12 0.9500 . ? C7 H7 0.9500 . ? C7 C6 1.332(5) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C3 C4 1.510(5) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C1 1.510(5) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 -1 -0.34 0.58 0 0 -2 9999 271.93 0 0 -3 -1.13 1.65 0 0 -3 -1.44 1.87 0 0 3 4.46 2.74 0 0 -4 201.46 15.37 0 0 -4 191.93 16.74 0 0 -4 200.61 18.69 0 0 4 181.5 16.5 0 0 -5 8.69 5.09 0 0 -5 2.96 3.4 0 0 -6 355.7 30.52 0 0 -6 308.93 22.51 0 0 -6 319.21 26.81 0 0 -7 -1.27 4.11 0 0 -7 3.71 6.06 0 0 -7 -0.36 6.62 0 0 -8 -7.78 8.56 0 0 -8 2.65 4.97 0 0 -8 17.75 9.57 0 0 -9 -6.93 10.6 0 0 -9 4.97 7.4 0 0 -10 75.59 19.82 0 0 -10 77.19 23.74 0 0 -10 56.45 17.98 0 0 -10 79.97 13.17 0 0 -11 19.48 20.25 0 0 -11 -6.95 9.1 0 0 -11 -4.59 14 0 -1 -11 -0.94 11.22 0 -1 -11 7.18 17.27 0 -1 -11 39.73 19.75 0 -1 -11 24.75 20.83 0 -1 -10 -16.41 9.4 0 -1 -10 -0.32 10.15 0 -1 -10 21.5 14.64 0 -1 -9 2.08 10.67 0 -1 -9 18.24 13.33 0 -1 -9 5.06 9.31 0 -1 -8 81.41 20.08 0 -1 -8 92.42 19.69 0 -1 -8 102.32 29.45 0 -1 -7 51.22 14.72 0 -1 -7 46.47 12.12 0 -1 -7 52.9 13.6 0 -1 -6 37.01 10.8 0 -1 -6 60.15 14.23 0 -1 -6 69.07 13.47 0 -1 -5 172.66 16.7 0 -1 -5 172.46 18.85 0 -1 -5 144.43 16.35 0 -1 -4 210.24 16.86 0 -1 -4 232.86 19.44 0 1 3 2822.44 87.93 0 -1 -3 2820.51 92.34 0 -1 -3 2877.11 88.34 0 1 2 690.17 25.43 0 1 2 678.08 28.36 0 -1 -2 649.94 27.62 0 -1 -2 682.79 25.39 0 1 1 2486.83 70.85 0 -1 -1 2448.35 70.48 0 -1 -1 2502.34 67.61 0 1 -1 2441.66 74.01 0 -1 1 2615.98 74.54 0 1 -2 695.1 21.19 0 1 -2 691.72 29.78 0 -1 2 718.25 30.12 0 1 -3 2829.63 81.87 0 1 -3 2872.06 94.22 0 -1 3 2950.6 94.59 0 1 -4 206.01 18.15 0 1 -4 213.99 12.59 0 -1 4 201.92 18.88 0 1 -5 165.55 17.83 0 1 -5 153.12 12 0 -1 5 179.22 19.18 0 1 -6 46.92 8.2 0 1 -6 48.4 13.59 0 1 -6 65.84 14.27 0 1 -7 52.43 15.85 0 1 -7 55.52 14.03 0 1 -7 49.94 8.65 0 1 -8 98.17 10.88 0 1 -8 117.6 23 0 1 -8 130.02 26.47 0 1 -9 10.21 5.47 0 1 -9 11.75 12.4 0 1 -9 5.59 7.72 0 1 -10 23.69 15.42 0 1 -10 29.06 12.56 0 1 -10 3.92 5.83 0 1 -10 12.02 7.34 0 1 -11 9.75 16.32 0 1 -11 39 21.01 0 -2 -11 267.37 32.27 0 -2 -11 201.82 28.89 0 -2 -11 251.14 35.15 0 -2 -11 204.09 36.7 0 -2 -10 28.73 16.18 0 -2 -10 73.28 20.07 0 -2 -10 20.41 13.82 0 -2 -9 546.01 40.46 0 -2 -9 477.17 41.96 0 -2 -9 531.3 41.03 0 -2 -8 56.87 14.96 0 -2 -8 66.47 14.32 0 -2 -8 52.65 14.08 0 -2 -7 643.14 43.84 0 -2 -7 630.64 43.67 0 -2 -7 611.07 38.76 0 -2 -6 57.42 13.45 0 -2 -6 77.24 15.5 0 -2 -6 65.79 12.82 0 -2 -5 318.47 27.29 0 -2 -5 277.43 23.05 0 -2 -5 293.97 21.04 0 -2 -4 556.28 27.37 0 -2 -4 555.63 31.1 0 2 3 414.9 23.69 0 -2 -3 388.24 22.16 0 -2 -3 384.96 18.93 0 2 2 968.35 36.31 0 -2 -2 934.63 30.48 0 -2 -2 967.64 35.35 0 2 0 1950.37 53.8 0 -2 0 1742.2 53.32 0 2 -1 581.06 24.4 0 -2 1 579.55 24.36 0 2 -2 954.1 38.59 0 -2 2 878.51 27.53 0 -2 2 950.05 38.5 0 2 -3 409.05 25.46 0 -2 3 397.77 24.94 0 2 -4 573.22 18.24 0 2 -4 580.21 34.39 0 -2 4 597.02 34.92 0 2 -5 260.17 23.91 0 2 -5 282.4 11.93 0 -2 5 275.67 24.67 0 2 -6 65.9 5.83 0 2 -6 93.53 18.13 0 2 -7 585.59 42.65 0 2 -7 610.49 22.88 0 2 -7 596.33 23.57 0 2 -8 41.58 4.93 0 2 -8 38.38 14.57 0 2 -8 44.1 5.44 0 2 -8 54.24 18.89 0 2 -9 517.15 45.47 0 2 -9 532.5 49.38 0 2 -10 32.05 16.99 0 2 -10 27.95 14.95 0 2 -11 218.11 37.32 0 2 -11 184.77 33.45 0 -3 -11 33.64 17.92 0 -3 -11 -32.07 13.21 0 -3 -11 36.52 21.59 0 -3 -10 253.38 29.21 0 -3 -10 251.57 32.37 0 -3 -10 263.12 32.33 0 -3 -9 7.75 8.02 0 -3 -9 6.39 11.33 0 -3 -8 767.95 53.35 0 -3 -8 689.44 48.5 0 -3 -8 677.76 41.97 0 -3 -7 19 10.87 0 -3 -7 34.28 10.76 0 -3 -7 27.55 10.95 0 -3 -6 1074.53 48.56 0 -3 -6 1083.12 54.8 0 -3 -6 1061.92 61.84 0 -3 -5 207.86 19.47 0 -3 -5 229.3 16.8 0 3 4 1836.13 72.92 0 -3 -4 1969.39 64.06 0 -3 -4 2000.59 71.68 0 3 3 303.03 19.89 0 -3 -3 275.33 13.75 0 -3 -3 293.68 18.5 0 3 2 965.91 37.72 0 -3 -2 1015.19 28.56 0 3 1 8.31 1.1 0 -3 -1 9.44 1.31 0 3 0 3.24 1.81 0 -3 0 1.5 1.03 0 3 -1 3.27 2.61 0 -3 1 10.19 3.76 0 3 -2 1043.88 42.9 0 -3 2 903.04 41.08 0 -3 2 1050.96 33.49 0 3 -3 292.1 22.04 0 -3 3 293.67 22.19 0 3 -4 2021.33 77.86 0 -3 4 1766.78 74.97 0 3 -5 222.55 22.31 0 -3 5 225.81 23.17 0 3 -6 1100.44 60.07 0 3 -7 41.56 15.08 0 3 -8 676.04 50.63 0 3 -9 -10.28 10.95 0 3 -9 -16.04 8.52 0 3 -10 203.68 36.86 0 3 -10 219.84 36.54 0 3 -11 -32.27 15.92 0 3 -11 18.16 18.56 0 -4 -11 103.21 28.26 0 -4 -11 106.37 29.26 0 -4 -11 124.62 24.49 0 -4 -10 -4.94 12 0 -4 -10 7.16 16.04 0 -4 -10 -13.65 10.44 0 -4 -9 325.06 33.08 0 -4 -9 342.57 37.86 0 -4 -9 361.23 30.6 0 -4 -8 23.18 10.27 0 -4 -8 -7.26 9.28 0 -4 -8 2.37 6.63 0 -4 -7 625.74 34.48 0 -4 -7 628.06 49.54 0 -4 -7 555.52 39.48 0 -4 -6 38 13.6 0 -4 -6 40.45 8.21 0 -4 -6 33.36 10.06 0 4 5 512.98 34.56 0 -4 -5 546.85 26.51 0 -4 -5 558.67 33.1 0 4 4 238.13 20.04 0 -4 -4 207.39 12.54 0 4 3 421.81 24.69 0 -4 -3 401.97 14.65 0 4 1 103.94 5.86 0 -4 -1 112.42 6.35 0 4 0 2386.49 73.98 0 -4 0 2505.94 74.85 0 4 -1 107.14 10.44 0 -4 1 105.04 10.54 0 4 -2 242.69 18.86 0 -4 2 245.67 18.63 0 4 -3 443.68 28.76 0 -4 3 419.5 28.4 0 -4 3 427.86 17.45 0 4 -4 188.96 19.77 0 -4 4 203.99 20.51 0 4 -5 534.21 37.3 0 -4 5 439.76 34.45 0 4 -6 39.33 13.28 0 -4 6 19.13 9.26 0 4 -7 591.34 45.62 0 4 -8 8.3 10.83 0 4 -9 328.35 39.95 0 4 -9 344.23 39.67 0 4 -10 15.84 15.61 0 4 -10 17.39 17.57 0 4 -11 120.54 31.8 0 4 -11 176.57 36.27 0 -5 -10 110.83 20.05 0 -5 -10 197 26.97 0 -5 -10 150.45 34.92 0 -5 -9 29.27 15.82 0 -5 -9 7.68 9.7 0 -5 -9 7.56 9.96 0 -5 -8 409.22 42.71 0 -5 -8 440.15 35.53 0 -5 -7 25.28 14.06 0 -5 -7 30.67 8.08 0 5 6 825.62 49.98 0 -5 -6 914.59 37.21 0 5 5 14.58 7.34 0 5 4 705.1 40.76 0 -5 -4 711.1 23.31 0 5 3 512.87 29.06 0 5 1 1980.62 57.37 0 -5 -1 1894.95 58 0 5 0 4.48 2.24 0 -5 0 3.48 2.16 0 5 -1 1897.66 68.79 0 -5 1 2091.75 70.84 0 5 -2 103.38 12.53 0 -5 2 91.86 11.66 0 5 -3 523.71 33.1 0 -5 3 483 22.93 0 -5 3 471.69 31.59 0 5 -4 696.72 42.72 0 -5 4 735.64 23.64 0 -5 4 719.54 24.6 0 -5 4 681.49 42.62 0 5 -5 33.93 11.98 0 -5 5 32.05 8.99 0 5 -6 766.15 50.75 0 5 -7 14.93 8.42 0 5 -8 408.16 40.64 0 5 -9 29.53 16.42 0 5 -10 126.69 25.05 0 5 -10 137.42 32.05 0 -6 -10 35.69 13.69 0 -6 -10 80.82 28.05 0 -6 -9 305.7 40.66 0 -6 -8 6.07 16.11 0 -6 -8 0.04 6.52 0 -6 -7 350.51 20.08 0 -6 -7 395.78 43.89 0 6 6 59.27 15.14 0 -6 -6 79.1 7.31 0 6 5 367.72 29.1 0 -6 -5 332.24 11.92 0 -6 -5 339.38 11.78 0 6 4 536.46 33.15 0 6 3 252.97 19.95 0 6 1 23.25 4.28 0 6 0 231.64 15.61 0 -6 0 233.68 15.83 0 6 -1 25.65 7.35 0 -6 1 16.56 5.86 0 6 -2 436.29 28.51 0 -6 2 398.31 27.35 0 6 -3 239.92 22.44 0 -6 3 251.58 17.49 0 -6 3 269.01 24.1 0 6 -4 582.23 39.7 0 -6 4 612.12 25.47 0 -6 4 591.6 26.96 0 -6 4 685.21 43.02 0 6 -5 351.94 32.37 0 -6 5 356.67 32.06 0 6 -6 77.3 18.16 0 6 -7 367.31 36.91 0 6 -8 10.79 8.5 0 6 -9 222.28 38.35 0 -7 -10 -17.41 21.48 0 -7 -10 2.31 8.46 0 -7 -9 86.52 28.98 0 -7 -9 42.99 9.13 0 -7 -8 26.86 15.18 0 -7 -8 10.6 4.98 0 7 7 11.9 11.63 0 -7 -7 17.54 3.02 0 -7 -7 9.26 3.19 0 -7 -7 19.71 14.47 0 7 6 202.54 22.84 0 7 5 377.69 30.45 0 7 4 0.16 4.57 0 7 3 778.18 41.7 0 7 2 9.37 1.47 0 7 1 1583.44 51.74 0 7 0 -1.1 2.83 0 -7 0 7.52 4.23 0 7 -1 1605.3 62.02 0 -7 1 1514.42 62.33 0 7 -2 14.38 6.33 0 -7 2 7.04 5.31 0 7 -3 774.01 45.08 0 -7 3 845.34 39.76 0 -7 3 785.49 46.3 0 7 -4 1.94 5.87 0 -7 4 10.74 7.34 0 -7 4 1.47 3.39 0 7 -5 400.37 35.66 0 -7 5 352.98 33.06 0 -7 5 442.3 15.59 0 -7 5 410.67 15.75 0 7 -6 151.47 26.28 0 7 -7 24.86 15.14 0 7 -8 9.78 9.47 0 7 -9 64.27 18.99 0 7 -10 -1.44 15.82 0 -8 -10 18.69 26.45 0 -8 -9 -4.13 19.49 0 -8 -8 11.47 17.77 0 8 7 5.06 11.12 0 -8 -7 13.11 13.63 0 8 6 192.51 23.37 0 8 5 10.44 7.87 0 8 4 863.1 48.04 0 8 2 1112.55 33.27 0 8 1 144.3 11.04 0 8 0 831.75 37.68 0 8 -1 168.64 16.51 0 -8 1 161.54 17.04 0 8 -2 1221.37 56.81 0 -8 2 1138.3 56.43 0 8 -3 10.61 8.07 0 -8 3 9.65 5.81 0 -8 3 8.47 7.97 0 8 -4 786.36 50.47 0 -8 4 927.23 55 0 -8 4 898.77 41.17 0 -8 4 877.21 43.49 0 8 -5 4.99 9.24 0 -8 5 12.14 5.07 0 -8 5 14.66 4.98 0 8 -6 189.97 32.6 0 8 -7 10.7 10.43 0 8 -9 -2.21 13.71 0 8 -10 -1.04 16.92 0 -9 -9 -9.48 20.41 0 9 8 27.61 18.1 0 -9 -8 40.33 23.55 0 9 7 13.24 21.79 0 -9 -7 24.62 20.11 0 9 6 72.92 17.61 0 9 5 431.12 34.25 0 9 4 36.69 11.11 0 9 2 75.86 5.42 0 9 1 947.87 37.33 0 9 0 1.97 3.99 0 9 -1 1031.18 49.39 0 9 -2 84.16 16.4 0 9 -3 1298.99 64.62 0 -9 3 1251.16 59.68 0 9 -4 52.36 14.46 0 -9 4 37.92 10.29 0 -9 4 46.64 12.01 0 9 -5 436.18 39.21 0 -9 5 476.2 25.8 0 -9 5 447.72 26.63 0 9 -6 103.18 23.92 0 9 -7 -3.9 12.25 0 9 -8 62.47 18.33 0 9 -9 14.42 15.2 0 -10 -9 54.81 27.09 0 -10 -8 -3.86 14.83 0 10 7 381.42 37.5 0 -10 -7 338.08 47.98 0 10 6 17.37 11.98 0 -10 -6 9.04 14.84 0 10 5 321.01 31.77 0 10 4 51.54 13.92 0 10 2 398.47 16.06 0 10 1 14.04 5.03 0 10 0 638.92 33.81 0 10 -1 27.58 8.88 0 10 -2 415.73 32.67 0 10 -3 147.75 24.7 0 -10 3 150.92 20.94 0 10 -4 23.12 11.89 0 -10 4 41.04 12.42 0 -10 4 43.55 13.42 0 10 -5 358.32 35.36 0 -10 5 265.16 22.09 0 -10 5 279.34 23.04 0 10 -6 -3.97 8.97 0 10 -7 310.08 39.23 0 10 -8 17.01 15.77 0 10 -9 74.4 28.69 0 -11 -8 63.26 41.2 0 11 7 16 20.61 0 -11 -7 -14.04 24.46 0 11 6 467.26 41.65 0 11 4 250.56 29.33 0 11 2 5.76 2.61 0 11 1 110.39 11.16 0 11 -1 142.58 17.56 0 11 -2 0.64 7.11 0 11 -3 7.92 9.82 0 -11 3 11.22 12.08 0 11 -4 286.07 30.94 0 -11 4 301.68 31.2 0 -11 4 300.99 29.07 0 11 -5 23.86 11.92 0 -11 5 6.13 8.57 0 11 -6 507.38 47.24 0 -11 6 497.95 23.96 0 -11 6 490.77 23.99 0 11 -7 22.22 18.33 0 11 -8 112.58 28.91 0 -12 -7 200.86 47.55 0 12 6 -5.28 17.54 0 -12 -6 -15.01 17.61 0 12 5 375.59 37.53 0 -12 -5 419.84 57.03 0 12 4 32.49 17.52 0 12 2 27.22 4.45 0 12 1 11.96 5.65 0 12 0 22.48 8.01 0 12 -1 18.25 7.97 0 12 -2 29.31 12.06 0 12 -3 227.5 26.1 0 -12 3 238.31 32.21 0 -12 3 199.16 31.01 0 12 -4 21.58 13.19 0 -12 4 25.18 15.04 0 -12 4 14.79 13.05 0 12 -5 367.73 39.51 0 -12 5 436.79 33.71 0 -12 5 384.33 32.53 0 12 -6 -4.2 12.23 0 -12 6 10.19 8.4 0 -12 6 23.55 11.1 0 -13 -7 24.49 26.35 0 -13 -6 90.58 36.55 0 -13 -5 11.76 20.91 0 13 4 204.22 34.7 0 -13 -4 185.64 41.18 0 13 2 204.23 9.51 0 13 1 144.83 13.51 0 13 0 -3.61 6.03 0 13 -1 137.47 19.56 0 13 -2 184.97 23.96 0 -13 2 148.74 32.38 0 -13 3 138.31 27.35 0 -13 3 100.08 29.89 0 13 -4 271.32 33.28 0 -13 4 338.67 35.98 0 13 -5 -0.1 12 0 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494.88 27.54 -4 -11 6 505.25 29.79 4 11 -6 527.74 46.25 4 11 -5 -10.02 10.59 -4 -11 4 645.51 43.07 4 11 -4 614.22 46.3 -4 -11 3 25.51 12.23 -4 -11 3 12.11 10.22 4 11 -3 -6.46 6.37 -4 -11 2 273.16 27.8 -4 -11 2 305.8 34.05 4 11 -2 284.89 26.42 -4 -11 1 9.41 12 -4 -11 1 49.82 13.16 4 11 -1 2.23 5.89 -4 -11 0 284.86 26.51 -4 -11 0 248.02 34.37 4 11 0 310.63 23.33 -4 -11 -1 242.37 33.7 -4 -11 -1 179.11 21.01 4 11 1 208.87 17.58 -4 -11 -2 96.59 27.26 4 11 2 134.76 13.85 -4 -11 -3 36.7 9.48 -4 -11 -3 49.58 20.78 -4 -11 -4 53.13 21.01 -4 -11 -5 27.38 21.03 4 11 5 35 16.53 -4 -11 -6 105.08 31.7 -4 -11 -7 -70.8 31.26 4 10 -8 -21.06 13.63 4 10 -7 179.39 32.36 -4 -10 6 7.72 6.74 -4 -10 6 9 5.31 4 10 -6 17.14 12.1 -4 -10 5 337.68 25.22 4 10 -5 313.93 33.75 -4 -10 4 0.65 8.04 4 10 -4 7.61 8 -4 -10 3 373.89 34.96 -4 -10 3 376.65 33.3 4 10 -3 309.91 29.32 -4 -10 2 177.26 29.42 -4 -10 2 169.78 22.5 4 10 -2 223.76 22.51 -4 -10 1 148.92 27.59 -4 -10 1 122.14 17.37 4 10 -1 130.21 15.68 -4 -10 0 108.63 24.47 -4 -10 0 109.74 19.36 4 10 0 100.63 13.03 -4 -10 -1 3.27 12.01 -4 -10 -1 -5.11 6.3 -4 -10 -2 104.85 17.32 -4 -10 -2 112.97 27.24 4 10 2 90.9 11.03 -4 -10 -3 18.78 14.34 -4 -10 -3 15.79 7.67 4 10 3 20.31 8.64 -4 -10 -4 255.43 15.95 -4 -10 -4 297.39 41.98 4 10 4 301.19 21.83 -4 -10 -5 17.63 15.11 -4 -10 -5 18.31 3.64 -4 -10 -5 9.16 3.34 4 10 5 3.2 6.66 -4 -10 -6 135.55 32.37 -4 -10 -7 165.67 35.71 -4 -10 -8 26.34 20.65 4 9 -9 125.52 26.9 4 9 -9 90.62 27.39 4 9 -8 12.37 15.13 4 9 -7 288.41 34.7 -4 -9 6 76.32 7.51 -4 -9 6 59.12 6.51 4 9 -6 50.71 16.15 -4 -9 5 -6.65 4.9 4 9 -5 3.87 8.75 -4 -9 4 211.24 26.28 -4 -9 4 184.56 19.24 4 9 -4 171.74 22.39 -4 -9 3 115.26 16.68 4 9 -3 127.12 22.01 -4 -9 2 257.71 25.96 -4 -9 2 264.35 28.15 4 9 -2 301.91 25.71 -4 -9 1 410.9 31.86 -4 -9 1 431.92 37.81 4 9 -1 371.79 27.58 -4 -9 0 190.68 31.07 -4 -9 0 119.07 17.1 4 9 0 166.79 15.44 -4 -9 -1 1548.12 63.39 -4 -9 -1 1482.07 84.58 4 9 1 1639.31 60 -4 -9 -2 0.46 12.22 -4 -9 -2 -1.38 4.14 4 9 2 4.27 3.94 -4 -9 -3 1271.28 48.95 -4 -9 -3 1172.5 79.32 4 9 3 1296.48 50.74 -4 -9 -4 82.79 9.82 4 9 4 50.31 9.82 -4 -9 -5 408.23 19.96 -4 -9 -5 356.33 44.82 4 9 5 392.49 24.12 -4 -9 -6 1.84 5.08 -4 -9 -6 13.05 11.76 -4 -9 -6 2.69 4.64 -4 -9 -7 166.3 11.39 -4 -9 -7 154.42 32.71 -4 -9 -7 169.64 12.84 -4 -9 -8 18.02 17.91 -4 -9 -9 20.76 21.47 4 8 -8 59.1 17.89 4 8 -7 4.91 9.8 4 8 -6 -3.55 11.29 -4 -8 5 35.53 7.51 4 8 -5 11.34 8.42 -4 -8 4 15.63 6.81 -4 -8 4 31.26 12.14 4 8 -4 1.69 4.43 -4 -8 3 27.66 8.76 -4 -8 3 25.06 11.75 4 8 -3 38.9 12.78 -4 -8 2 427.31 34.06 -4 -8 2 437.89 32.85 4 8 -2 411.39 30.18 -4 -8 1 93.85 20.45 -4 -8 1 68.55 15.05 4 8 -1 91.68 15.39 -4 -8 0 1003.71 49.5 -4 -8 0 1145.06 65.3 -4 -8 -1 27.42 8.29 -4 -8 -1 15.29 9.94 4 8 1 7.93 3.88 -4 -8 -2 746.08 35.01 -4 -8 -2 627.65 52.11 4 8 2 740.25 33.71 -4 -8 -3 51 8.77 -4 -8 -3 36.61 14.24 4 8 3 44.66 8.03 -4 -8 -4 401.93 42.6 -4 -8 -4 366.81 20.26 4 8 4 338.61 20.69 -4 -8 -5 111.71 10.64 -4 -8 -6 341.85 21.92 -4 -8 -6 280.95 38.42 -4 -8 -6 353.83 19.7 -4 -8 -7 -3.86 7.45 -4 -8 -7 18.14 14.58 -4 -8 -7 -4.62 5.45 -4 -8 -8 259.09 44.64 -4 -8 -8 210.29 20.63 -4 -8 -9 14.45 25.82 4 7 -10 16.57 18.31 4 7 -9 141.35 33.36 4 7 -8 4.48 9.44 4 7 -8 0.98 10.21 4 7 -7 107.75 24.27 4 7 -6 157.93 43.45 -4 -7 5 0.11 10.94 -4 -7 5 27.33 6.21 4 7 -5 20.48 10.1 -4 -7 4 37.59 12.42 -4 -7 4 32.94 8.29 4 7 -4 36.56 12.33 -4 -7 3 283.2 26.38 -4 -7 3 269.65 23.09 4 7 -3 324.67 26.96 -4 -7 2 -1.91 4.83 -4 -7 2 1.92 5.55 4 7 -2 0.46 3.92 -4 -7 1 1021.55 55.75 -4 -7 1 1005.79 49.82 4 7 -1 990.99 46.26 -4 -7 0 97.97 19.6 -4 -7 0 124.65 13.64 4 7 0 109.72 12.2 -4 -7 -1 1252.13 69.23 -4 -7 -1 1210.08 50.87 4 7 1 1296.2 49.41 -4 -7 -2 4.48 4.72 -4 -7 -2 14.19 9.02 4 7 2 -0.33 3.56 -4 -7 -3 860.9 59.08 -4 -7 -3 816.88 34.5 4 7 3 734.35 30.61 -4 -7 -4 5.2 10.18 -4 -7 -4 20.43 5.22 4 7 4 0.56 3.42 -4 -7 -5 541.88 25.83 -4 -7 -5 455.1 46.27 -4 -7 -6 7.93 7.93 -4 -7 -6 3.89 6.73 -4 -7 -7 268.45 19.48 -4 -7 -7 312.06 24.02 -4 -7 -7 289.16 38.96 -4 -7 -8 9.55 15.67 -4 -7 -8 17 11.53 -4 -7 -8 19.48 8.43 -4 -7 -9 25.81 11.41 -4 -7 -9 17.61 14.26 -4 -7 -9 21.81 23.34 4 6 -10 56.51 20.25 4 6 -10 93.31 30.99 4 6 -9 69.29 18.49 4 6 -9 57.73 20.08 4 6 -8 70.46 20.8 4 6 -8 87.42 23.04 4 6 -7 258.65 30.43 -4 -6 6 12.57 11.12 4 6 -6 51.26 14.09 -4 -6 5 654.77 28.12 -4 -6 5 600.47 44.88 4 6 -5 600.1 42.57 -4 -6 4 15.25 5.45 -4 -6 4 15.48 8.03 4 6 -4 23.68 9.64 -4 -6 3 1801.41 69.14 -4 -6 3 1742.83 77.96 4 6 -3 1864.33 76.01 -4 -6 2 159.96 17.55 -4 -6 2 166.63 18.83 4 6 -2 165.62 17.2 -4 -6 1 635.84 39.94 -4 -6 1 651.59 36.46 4 6 -1 690.31 35.23 -4 -6 0 614.91 50.12 -4 -6 0 711.74 44.43 4 6 0 757.48 34.63 -4 -6 -1 0.3 2.93 -4 -6 -1 13.15 7.68 4 6 1 -0.05 2.49 -4 -6 -2 1106.32 64.2 -4 -6 -2 1180.99 45.28 4 6 2 1161.49 45.78 -4 -6 -3 14.04 11.34 -4 -6 -3 7.94 3.89 4 6 3 8.68 2.76 -4 -6 -4 743.24 54.65 -4 -6 -4 744.92 32.21 -4 -6 -5 16.66 11.38 -4 -6 -5 34.88 7.32 -4 -6 -6 415.94 41.21 -4 -6 -6 323.32 21 -4 -6 -6 278.09 23.24 -4 -6 -7 39.2 10.32 -4 -6 -7 53.29 13.13 -4 -6 -8 64.44 24.27 -4 -6 -8 40 13.78 -4 -6 -8 55.6 12.04 -4 -6 -9 102.58 16.35 -4 -6 -9 70.32 25.11 -4 -6 -9 139.34 22.21 -4 -6 -10 26.88 22.9 -4 -6 -10 25.06 19.27 4 5 -10 32.27 15.4 4 5 -10 56.6 24.63 4 5 -9 44.77 18.8 4 5 -9 78.18 25.17 4 5 -8 192.27 26.42 4 5 -8 232.1 33.87 -4 -5 6 837.79 55.65 4 5 -6 813.5 51.96 -4 -5 5 4.86 6.69 -4 -5 5 7.43 3.32 4 5 -5 4.59 5.57 -4 -5 4 1038.89 41.56 -4 -5 4 1057.61 56.61 4 5 -4 1014.41 53.01 4 5 -4 1011.39 44.46 -4 -5 3 102.49 11.63 -4 -5 3 106.43 14.35 4 5 -3 102.05 17.58 4 5 -3 90.29 12.39 -4 -5 2 1719.82 68.93 -4 -5 2 1567.15 63.84 4 5 -2 1505.57 66.22 4 5 -2 1676.31 65.4 -4 -5 1 410.79 26.6 -4 -5 1 454.21 30.74 4 5 -1 427.27 25.37 4 5 -1 387.54 31.82 -4 -5 0 871.84 40.13 -4 -5 0 940.44 49.7 4 5 0 916.49 39.02 4 5 0 959.69 52.34 -4 -5 -1 350.67 29.72 -4 -5 -1 355.64 21.01 4 5 1 277.91 28.83 4 5 1 357.48 20.62 -4 -5 -2 141.95 20.06 -4 -5 -2 133.57 11.63 4 5 2 140.36 6.95 -4 -5 -3 754.86 50.04 -4 -5 -3 761.09 32.43 -4 -5 -4 128.16 11.65 -4 -5 -4 116.53 23.2 -4 -5 -5 323.07 20.47 -4 -5 -5 318.23 33.53 -4 -5 -6 -1.25 4.94 -4 -5 -6 -8.07 6.78 -4 -5 -6 -2.75 4.92 -4 -5 -7 71.12 20.6 -4 -5 -7 41.55 11.81 -4 -5 -8 44.42 14.23 -4 -5 -8 85.22 31.41 -4 -5 -9 18.73 13.15 -4 -5 -9 -27.05 10.62 -4 -5 -10 111.57 24.53 -4 -5 -10 170.88 33.67 4 4 -11 44.12 26.44 4 4 -11 32.62 23.26 4 4 -10 16.2 17.31 4 4 -10 -1.78 15.25 4 4 -9 216.83 28.42 4 4 -9 162.86 35.23 4 4 -8 18.07 12.89 4 4 -8 14.8 10.14 -4 -4 7 373.88 46.39 4 4 -7 449.79 43.51 4 4 -7 382.55 35.37 -4 -4 6 3.35 9.89 4 4 -6 24.9 9.87 4 4 -6 11.42 9.07 -4 -4 5 1667.1 55.31 -4 -4 5 1488.19 74.57 4 4 -5 1532.97 72.14 4 4 -5 1653.12 55.56 4 4 -5 1744.03 83.71 4 4 -4 8.06 5.82 4 4 -4 0.96 3.19 -4 -4 3 2453.29 96.02 -4 -4 3 2765.48 86.77 4 4 -3 2476.35 92.97 4 4 -3 2700.03 88.86 -4 -4 2 237.53 20.03 -4 -4 2 182.41 16.53 4 4 -2 238.25 19.22 4 4 -2 214.85 18.06 -4 -4 1 1746.38 66.77 -4 -4 1 1519.14 61.54 4 4 -1 1688.46 61.18 4 4 -1 1645.65 67.58 -4 -4 0 -0.7 2.05 -4 -4 0 5.15 5.5 4 4 0 2.31 2.92 -4 -4 -1 827.78 46.23 -4 -4 -1 879.04 35.81 4 4 1 823.1 47.99 4 4 1 854.88 35.79 -4 -4 -2 -6 3.76 -4 -4 -2 -0.43 1.89 4 4 2 1.26 3.5 -4 -4 -3 128.92 22.12 -4 -4 -3 130.74 11.26 4 4 3 103.9 21.22 -4 -4 -4 148.49 20.53 -4 -4 -4 115.06 10.93 -4 -4 -5 52.41 7.34 -4 -4 -5 52.62 16.67 -4 -4 -6 2.29 3.92 -4 -4 -6 2.6 7.11 -4 -4 -6 -2.49 3.42 -4 -4 -7 289.04 26.72 -4 -4 -7 293.58 23.19 -4 -4 -7 346.13 35.66 -4 -4 -8 96.6 19.81 -4 -4 -8 110.46 23.56 -4 -4 -8 117.67 16.56 -4 -4 -9 142.24 19.92 -4 -4 -9 105.29 22.74 -4 -4 -9 139.01 32.67 -4 -4 -10 16.38 18.61 -4 -4 -10 -24.59 10.46 4 3 -11 19.98 20 4 3 -11 22.65 25.7 4 3 -10 136.71 25.91 4 3 -10 194.25 38.26 4 3 -9 20.09 11.69 4 3 -9 -5.62 8.15 4 3 -8 764.88 60.91 -4 -3 7 1.58 9.86 4 3 -7 1.63 1.97 4 3 -7 -7.86 5.91 4 3 -7 9.4 8.28 -4 -3 6 1483.83 73.59 4 3 -6 1325.87 66.99 4 3 -6 1432.29 47.45 4 3 -6 1334.77 76.31 -4 -3 5 4.23 3.35 -4 -3 5 -4.17 4.14 4 3 -5 -2.17 2.39 4 3 -5 -0.36 4.72 4 3 -5 3.89 5.17 -4 -3 4 1979.1 81.09 -4 -3 4 1871.39 65.94 4 3 -4 1969.79 66.4 4 3 -4 1979.23 85.5 4 3 -4 1984.79 78.25 -4 -3 3 277.48 23.16 -4 -3 3 279.41 18.25 4 3 -3 282.89 18.82 4 3 -3 305.59 27.7 4 3 -3 284.53 24.57 -4 -3 2 1466.31 54.87 -4 -3 2 1327.4 65.49 4 3 -2 1313.18 54.68 4 3 -2 1426.95 56.34 4 3 -2 1609.28 61.52 -4 -3 1 274.63 19.05 -4 -3 1 313.15 21.41 4 3 -1 266.73 18.66 4 3 -1 289.65 21.34 4 3 -1 250.11 17.72 -4 -3 0 811.49 41.26 -4 -3 0 898.01 36.33 4 3 0 792.61 31.79 4 3 0 890.65 35.75 4 3 0 833.92 42.82 -4 -3 -1 2.09 2.16 -4 -3 -1 1.67 3.81 4 3 1 5.86 4.25 4 3 1 -0.29 2.06 -4 -3 -2 914.87 36.31 -4 -3 -2 892 47.81 4 3 2 875.52 49.57 -4 -3 -3 24.46 6.04 -4 -3 -3 18.8 8.12 4 3 3 25.07 10.36 -4 -3 -4 31.27 5.65 -4 -3 -4 19.8 8.3 4 3 4 19.94 9.93 -4 -3 -5 164.55 20.8 -4 -3 -5 139.84 12.8 -4 -3 -6 436.16 32.88 -4 -3 -6 432.06 27.28 -4 -3 -6 441.54 37.69 -4 -3 -7 72.83 15.86 -4 -3 -7 69.72 17.78 -4 -3 -7 71.85 14.72 -4 -3 -8 288.25 31.61 -4 -3 -8 294.21 30.44 -4 -3 -8 310.84 28.29 -4 -3 -9 10.47 10.81 -4 -3 -9 1.19 12.34 -4 -3 -9 6.78 12.31 -4 -3 -10 237.62 33.47 -4 -3 -10 254.67 58.06 -4 -3 -10 235.39 28.88 4 2 -11 55.3 22.32 4 2 -11 63.96 27.14 4 2 -10 147.11 27.76 4 2 -10 135.25 27.46 4 2 -9 276.41 32.34 4 2 -9 331.17 38.88 4 2 -8 173.87 12.78 4 2 -8 205.43 24.23 4 2 -8 182.03 14.52 4 2 -8 183.39 33.91 -4 -2 7 340.57 31.73 4 2 -7 313.74 29.58 4 2 -7 291.74 34.09 4 2 -7 355.72 19.49 -4 -2 6 13.79 9.37 4 2 -6 44.14 13.68 4 2 -6 26.64 12.08 4 2 -6 34.52 6.84 -4 -2 5 280.89 25.36 4 2 -5 280.43 24.82 4 2 -5 286.9 17.82 4 2 -5 281.47 28.09 -4 -2 4 175.54 14.67 -4 -2 4 163.39 18.09 4 2 -4 191.62 21.34 4 2 -4 175.51 13.63 4 2 -4 168.44 17.13 -4 -2 3 284.25 21.97 -4 -2 3 266.29 17.96 4 2 -3 291.59 21.22 4 2 -3 284.68 18.29 4 2 -3 267.55 23.43 -4 -2 2 389.9 24.7 -4 -2 2 414.4 23.33 4 2 -2 395.23 23.61 4 2 -2 412.49 26.24 4 2 -2 428.45 23.88 -4 -2 1 1076.98 43.07 -4 -2 1 978.61 43.27 4 2 -1 1052.92 44.77 4 2 -1 1050.75 41.67 4 2 -1 1111.13 42.91 -4 -2 0 982.55 44.22 -4 -2 0 971.53 38.68 4 2 0 1009.76 39.01 4 2 0 1013.75 45.55 4 2 0 981.94 34.92 -4 -2 -1 416.01 27.27 -4 -2 -1 406.33 21.11 -4 -2 -1 387.17 14.61 4 2 1 447.48 28.93 4 2 1 460.63 23.26 -4 -2 -2 1590.31 66.31 -4 -2 -2 1634.75 56.41 4 2 2 1561.9 68.34 -4 -2 -3 16.38 6.91 -4 -2 -3 13.01 3.21 4 2 3 8.78 6.56 -4 -2 -4 814.87 47.12 -4 -2 -4 877.2 36.7 4 2 4 947.29 54.21 -4 -2 -5 126.76 18.01 -4 -2 -5 115.17 12.7 -4 -2 -6 510.4 38.46 -4 -2 -6 529.09 37.08 -4 -2 -6 515.84 32.73 -4 -2 -7 645.32 45.27 -4 -2 -7 628.72 39.81 -4 -2 -7 630.04 43.43 -4 -2 -8 89.34 18.19 -4 -2 -8 87.74 18.54 -4 -2 -8 56.83 14.54 -4 -2 -9 248.66 29.83 -4 -2 -9 234.07 30.42 -4 -2 -9 265.45 30.39 -4 -2 -10 -14.36 15.65 -4 -2 -10 -12.65 11.65 -4 -2 -10 -29.91 12.52 4 1 -11 111.97 29.72 4 1 -11 76.26 22.33 4 1 -10 38.87 16.08 4 1 -10 12.63 6.91 4 1 -10 18.88 12.07 4 1 -10 19.5 7.63 4 1 -9 160.94 27.38 4 1 -9 226.27 32.05 4 1 -9 201.5 16.68 4 1 -9 183.35 18.15 -4 -1 8 165.72 28.6 4 1 -8 188.45 17.08 4 1 -8 191.86 41.45 4 1 -8 186.12 24.25 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