#------------------------------------------------------------------------------ #$Date: 2024-12-07 19:04:45 +0200 (Sat, 07 Dec 2024) $ #$Revision: 296757 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312710.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312710 loop_ _publ_author_name 'Kanthapazham, Rajakumar' 'Osipov, Artyom A.' 'Zherebtsov, Dmitry A.' 'Efremov, Andrey N.' 'Nayfert, Sergey A.' 'Adonin, Sergey A.' 'Spiridonova, Dar'ya V.' 'Atapin, Sergey V.' _publ_section_title ; Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts. ; _journal_coeditor_code AW5097 _journal_issue 6 _journal_name_full 'Acta crystallographica Section B, Structural science, crystal engineering and materials' _journal_page_first 751 _journal_page_last 759 _journal_paper_doi 10.1107/S2052520624009818 _journal_volume 80 _journal_year 2024 _chemical_formula_moiety '2(I), C18 H26 N2, 3(H2 O)' _chemical_formula_sum 'C18 H32 I2 N2 O3' _chemical_formula_weight 578.25 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2024-07-02 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 92.245(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 24.6407(5) _cell_length_b 8.38540(10) _cell_length_c 11.0576(2) _cell_measurement_reflns_used 6740 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 78.4630 _cell_measurement_theta_min 3.5860 _cell_volume 2282.99(7) _computing_cell_refinement 'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.01(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 105.00 153.00 0.50 1.20 -- 113.25 15.00 -30.00 96 2 \w 102.00 165.00 0.50 1.20 -- 113.25 61.00 60.00 126 3 \w 34.00 121.00 0.50 0.30 -- 47.38 15.00 -30.00 174 4 \w -64.00 -38.00 0.50 1.20 -- -106.00 125.00 -30.00 52 5 \w -107.00 -69.00 0.50 1.20 -- -106.00 125.00 -30.00 76 6 \w -112.00 -56.00 0.50 1.20 -- -106.00 125.00 60.00 112 7 \w -70.00 -34.00 0.50 1.20 -- -106.00 61.00 90.00 72 8 \w -60.00 -33.00 0.50 1.20 -- -106.00 61.00 150.00 54 9 \w -71.00 -39.00 0.50 1.20 -- -106.00 61.00 -30.00 64 10 \w -69.00 -34.00 0.50 1.20 -- -106.00 61.00 60.00 70 11 \w -64.00 -38.00 0.50 1.20 -- -106.00 61.00 -60.00 52 12 \w -15.00 11.00 0.50 0.30 -- -47.38 15.00 -30.00 52 13 \w -60.00 -34.00 0.50 1.20 -- -106.00 61.00 -90.00 52 14 \w -71.00 -45.00 0.50 1.20 -- -106.00 61.00-120.00 52 15 \w -71.00 -33.00 0.50 1.20 -- -106.00 61.00-180.00 76 16 \w -174.00-136.00 0.50 1.20 -- -106.00 -15.00-120.00 76 17 \w -121.00 -92.00 0.50 1.20 -- -106.00 -15.00-120.00 58 18 \w -159.00 -92.00 0.50 1.20 -- -106.00 -15.00 159.00 134 19 \w -107.00 -42.00 0.50 0.30 -- -47.38 -15.00 159.00 130 20 \w -21.00 9.00 0.50 0.30 -- 47.38 -15.00 159.00 60 21 \w 0.00 42.00 0.50 0.30 -- 47.38 -37.00 0.00 84 22 \w 44.00 69.00 0.50 1.20 -- 113.25 -61.00-150.00 50 23 \w 43.00 68.00 0.50 1.20 -- 113.25 -61.00 30.00 50 24 \w 42.00 88.00 0.50 1.20 -- 113.25 -77.00 90.00 92 25 \w 78.00 104.00 0.50 1.20 -- 113.25 -94.00 30.00 52 26 \w 78.00 103.00 0.50 1.20 -- 113.25 -94.00 0.00 50 27 \w 43.00 110.00 0.50 1.20 -- 113.25-125.00 30.00 134 28 \w 26.00 76.00 0.50 0.30 -- 47.38-125.00-180.00 100 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0608447000 _diffrn_orient_matrix_UB_12 -0.0156319000 _diffrn_orient_matrix_UB_13 0.0354068000 _diffrn_orient_matrix_UB_21 -0.0142453000 _diffrn_orient_matrix_UB_22 -0.0320619000 _diffrn_orient_matrix_UB_23 0.1322158000 _diffrn_orient_matrix_UB_31 -0.0027263000 _diffrn_orient_matrix_UB_32 -0.1802528000 _diffrn_orient_matrix_UB_33 -0.0266498000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0412 _diffrn_reflns_av_unetI/netI 0.0321 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 7879 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 69.959 _diffrn_reflns_theta_min 3.590 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 21.778 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.44334 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.682 _exptl_crystal_description prism _exptl_crystal_F_000 1136 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.017 _refine_diff_density_min -0.983 _refine_diff_density_rms 0.140 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 134 _refine_ls_number_reflns 2166 _refine_ls_number_restraints 18 _refine_ls_restrained_S_all 1.124 _refine_ls_R_factor_all 0.0355 _refine_ls_R_factor_gt 0.0345 _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^)+(0.0571P)^2^+6.9331P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0937 _refine_ls_wR_factor_ref 0.0946 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2072 _reflns_number_total 2166 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL hmb_fumar_a.res in C2/c hmb_fumar.res created by SHELXL-2019/3 at 14:41:53 on 12-Apr-2024 REM Old TITL hmb_fumar_a.res in C2/c REM SHELXT solution in C2/c: R1 0.064, Rweak 0.002, Alpha 0.029 REM 1.595 for 168 systematic absences, Orientation as input REM Formula found by SHELXT: C9 N2 I CELL 1.54184 24.6407 8.3854 11.0576 90 92.245 90 ZERR 4 0.0005 0.0001 0.0002 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N O UNIT 72 128 8 8 12 EADP O1 O1A ISOR 0.01 0.02 O2 ISOR 0.005 0.01 O1 O1A L.S. 20 0 0 PLAN 1 TEMP -173 CONF HTAB BOND list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -4 140 REM REM REM WGHT 0.057100 6.933100 FVAR 0.17903 0.33319 I1 3 0.318762 -0.012831 0.307460 11.00000 0.02251 0.02490 = 0.02487 0.00081 0.00238 -0.00220 N1 4 0.338883 0.509784 0.514522 11.00000 0.01770 0.03521 = 0.01766 0.00299 0.00084 -0.00136 C1 1 0.389222 0.511521 0.444427 11.00000 0.01507 0.03876 = 0.01234 0.00174 0.00274 -0.00051 C5 1 0.445986 0.373704 0.307619 11.00000 0.02191 0.03095 = 0.02824 -0.00207 0.00185 -0.00116 AFIX 43 H5 2 0.454817 0.278702 0.265914 11.00000 -1.20000 AFIX 0 C8 1 0.290443 0.490036 0.427103 11.00000 0.01781 0.05016 = 0.01956 -0.00020 -0.00247 -0.00201 AFIX 137 H8A 2 0.289870 0.577321 0.368131 11.00000 -1.50000 H8B 2 0.256933 0.492085 0.471977 11.00000 -1.50000 H8C 2 0.293199 0.387931 0.384663 11.00000 -1.50000 AFIX 0 C6 1 0.402293 0.374232 0.381936 11.00000 0.02152 0.02924 = 0.02856 -0.00011 0.00004 -0.00499 AFIX 43 H6 2 0.381137 0.280455 0.390315 11.00000 -1.20000 AFIX 0 C4 1 0.477542 0.510556 0.292534 11.00000 0.01646 0.03315 = 0.01911 0.00034 0.00096 0.00027 C2 1 0.421000 0.647989 0.435038 11.00000 0.02420 0.03154 = 0.02760 -0.00407 0.00223 0.00007 AFIX 43 H2 2 0.412877 0.741213 0.479674 11.00000 -1.20000 AFIX 0 C9 1 0.330278 0.662082 0.583096 11.00000 0.02349 0.03758 = 0.02448 -0.00312 0.00474 0.00044 AFIX 137 H9A 2 0.361299 0.680552 0.639540 11.00000 -1.50000 H9B 2 0.297001 0.653617 0.628388 11.00000 -1.50000 H9C 2 0.326930 0.751284 0.526030 11.00000 -1.50000 AFIX 0 C3 1 0.464654 0.645922 0.359653 11.00000 0.02346 0.03089 = 0.03250 -0.00191 0.00503 -0.00454 AFIX 43 H3 2 0.486399 0.738889 0.353395 11.00000 -1.20000 AFIX 0 C7 1 0.339629 0.373932 0.603730 11.00000 0.02776 0.04129 = 0.02474 0.00984 0.00206 -0.00089 AFIX 137 H7A 2 0.342179 0.272588 0.560181 11.00000 -1.50000 H7B 2 0.306167 0.375566 0.648782 11.00000 -1.50000 H7C 2 0.371027 0.385272 0.660258 11.00000 -1.50000 AFIX 6 PART -2 O1 5 0.451417 0.000907 0.178309 -21.00000 0.06982 0.05408 = 0.11398 -0.00043 0.04883 0.00407 H1A 2 0.461508 0.012862 0.104349 -21.00000 -1.50000 H1B 2 0.481317 0.008609 0.222390 -21.00000 -1.50000 AFIX 6 PART -1 O1A 5 0.405272 -0.016965 0.069453 21.00000 0.06982 0.05408 = 0.11398 -0.00043 0.04883 0.00407 H1AA 2 0.426859 -0.097779 0.060115 21.00000 -1.50000 H1AB 2 0.401684 -0.010683 0.147244 21.00000 -1.50000 AFIX 6 O2 5 0.523655 0.032961 0.062587 10.50000 0.15871 0.06532 = 0.15080 0.01801 -0.10633 -0.01906 H2A 2 0.554359 -0.003080 0.092957 10.50000 -1.50000 H2B 2 0.506107 -0.051833 0.038059 10.50000 -1.50000 AFIX 0 HKLF 4 REM hmb_fumar_a.res in C2/c REM wR2 = 0.0946, GooF = S = 1.097, Restrained GooF = 1.124 for all data REM R1 = 0.0345 for 2072 Fo > 4sig(Fo) and 0.0355 for all 2166 data REM 134 parameters refined using 18 restraints END WGHT 0.0571 6.9331 REM Instructions for potential hydrogen bonds EQIV $2 -x+1/2, -y+1/2, -z+1 HTAB C8 I1_$2 HTAB C6 I1 EQIV $3 x, -y+1, z+1/2 HTAB C2 O1A_$3 HTAB C9 I1_$2 EQIV $4 x, y+1, z HTAB C9 I1_$4 EQIV $5 x, -y, z+1/2 HTAB C7 O1A_$5 REM Highest difference peak 1.017, deepest hole -0.983, 1-sigma level 0.140 Q1 1 0.3026 -0.0122 0.3786 11.00000 0.05 1.02 REM The information below was added by Olex2. REM REM R1 = 0.0345 for 2072 Fo > 4sig(Fo) and 0.0355 for all 8523 data REM 134 parameters refined using n/a restraints REM Highest difference peak 1.02, deepest hole -0.98 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0355 REM R1_gt = 0.0345 REM wR_ref = 0.0946 REM GOOF = 1.097 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 8523 REM Reflections_gt = 2072 REM Parameters = 134 REM Hole = -0.98 REM Peak = 1.02 REM Flack = n/a ; _cod_data_source_file aw5097sup1.cif _cod_data_source_block hmb_fumar _cod_depositor_comments 'Adding full bibliography for 2312709--2312717.cif.' _cod_database_code 2312710 _cod_database_fobs_code 2312710 _shelx_shelxl_version_number 2019/3 _chemical_oxdiff_formula 'C22 H28 O4 N2' _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. ; _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,H) groups 2. Uiso/Uaniso restraints and constraints Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O1) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(O1) = Uanis(O1A) 3. Others Sof(O1)=Sof(H1a)=Sof(H1b)=1-FVAR(1) Sof(O1A)=Sof(H1Aa)=Sof(H1Ab)=FVAR(1) Fixed Sof: O2(0.5) H2a(0.5) H2b(0.5) 4.a Free rotating group: O1(H1a,H1b), O1A(H1Aa,H1Ab), O2(H2a,H2b) 4.b Aromatic/amide H refined with riding coordinates: C5(H5), C6(H6), C2(H2), C3(H3) 4.c Idealised Me refined as rotating group: C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C7(H7a,H7b,H7c) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.134 _oxdiff_exptl_absorpt_empirical_full_min 0.436 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 I1 I 0.31876(2) -0.01283(3) 0.30746(2) 0.02406(14) Uani 1 1 d . . . . . N1 N 0.33888(16) 0.5098(4) 0.5145(3) 0.0235(7) Uani 1 1 d . . . . . C1 C 0.38922(17) 0.5115(4) 0.4444(4) 0.0220(8) Uani 1 1 d . . . . . C5 C 0.44599(15) 0.3737(5) 0.3076(4) 0.0270(8) Uani 1 1 d . . . . . H5 H 0.454817 0.278702 0.265914 0.032 Uiso 1 1 calc R U . . . C8 C 0.29044(19) 0.4900(5) 0.4271(4) 0.0293(10) Uani 1 1 d . . . . . H8A H 0.289870 0.577321 0.368131 0.044 Uiso 1 1 calc R U . . . H8B H 0.256933 0.492085 0.471977 0.044 Uiso 1 1 calc R U . . . H8C H 0.293199 0.387931 0.384663 0.044 Uiso 1 1 calc R U . . . C6 C 0.40229(15) 0.3742(5) 0.3819(4) 0.0265(8) Uani 1 1 d . . . . . H6 H 0.381137 0.280455 0.390315 0.032 Uiso 1 1 calc R U . . . C4 C 0.47754(17) 0.5106(4) 0.2925(4) 0.0229(9) Uani 1 1 d . . . . . C2 C 0.42100(16) 0.6480(5) 0.4350(4) 0.0277(8) Uani 1 1 d . . . . . H2 H 0.412877 0.741213 0.479674 0.033 Uiso 1 1 calc R U . . . C9 C 0.33028(16) 0.6621(5) 0.5831(4) 0.0284(8) Uani 1 1 d . . . . . H9A H 0.361299 0.680552 0.639540 0.043 Uiso 1 1 calc R U . . . H9B H 0.297001 0.653617 0.628388 0.043 Uiso 1 1 calc R U . . . H9C H 0.326930 0.751284 0.526030 0.043 Uiso 1 1 calc R U . . . C3 C 0.46465(16) 0.6459(5) 0.3597(4) 0.0288(8) Uani 1 1 d . . . . . H3 H 0.486399 0.738889 0.353395 0.035 Uiso 1 1 calc R U . . . C7 C 0.33963(17) 0.3739(5) 0.6037(4) 0.0312(9) Uani 1 1 d . . . . . H7A H 0.342179 0.272588 0.560181 0.047 Uiso 1 1 calc R U . . . H7B H 0.306167 0.375566 0.648782 0.047 Uiso 1 1 calc R U . . . H7C H 0.371027 0.385272 0.660258 0.047 Uiso 1 1 calc R U . . . O1 O 0.4514(4) 0.0009(7) 0.1783(11) 0.078(2) Uani 0.667(10) 1 d G U P A -2 H1A H 0.461508 0.012862 0.104349 0.117 Uiso 0.667(10) 1 d G U P A -2 H1B H 0.481317 0.008609 0.222390 0.117 Uiso 0.667(10) 1 d G U P A -2 O1A O 0.4053(8) -0.0170(16) 0.0695(19) 0.078(2) Uani 0.333(10) 1 d G U P A -1 H1AA H 0.426859 -0.097779 0.060115 0.117 Uiso 0.333(10) 1 d G U P A -1 H1AB H 0.401684 -0.010683 0.147244 0.117 Uiso 0.333(10) 1 d G U P A -1 O2 O 0.5237(8) 0.0330(14) 0.0626(19) 0.128(6) Uani 0.5 1 d G U P B -1 H2A H 0.554359 -0.003080 0.092957 0.192 Uiso 0.5 1 d G U P B -1 H2B H 0.506107 -0.051833 0.038059 0.192 Uiso 0.5 1 d G U P B -1 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 0.0225(2) 0.02490(18) 0.0249(2) 0.00081(7) 0.00238(12) -0.00220(7) N1 0.0177(17) 0.0352(19) 0.0177(17) 0.0030(11) 0.0008(14) -0.0014(11) C1 0.0151(19) 0.039(2) 0.0123(18) 0.0017(13) 0.0027(15) -0.0005(13) C5 0.0219(17) 0.031(2) 0.0282(19) -0.0021(15) 0.0018(15) -0.0012(15) C8 0.018(2) 0.050(3) 0.020(2) -0.0002(15) -0.0025(17) -0.0020(14) C6 0.0215(17) 0.0292(19) 0.0286(19) -0.0001(15) 0.0000(15) -0.0050(15) C4 0.016(2) 0.033(2) 0.019(2) 0.0003(13) 0.0010(17) 0.0003(13) C2 0.0242(18) 0.0315(19) 0.0276(19) -0.0041(16) 0.0022(15) 0.0001(15) C9 0.0235(18) 0.038(2) 0.0245(18) -0.0031(16) 0.0047(16) 0.0004(16) C3 0.0235(18) 0.031(2) 0.033(2) -0.0019(16) 0.0050(16) -0.0045(15) C7 0.028(2) 0.041(2) 0.0247(19) 0.0098(17) 0.0021(16) -0.0009(17) O1 0.070(4) 0.054(3) 0.114(5) 0.000(3) 0.049(4) 0.004(2) O1A 0.070(4) 0.054(3) 0.114(5) 0.000(3) 0.049(4) 0.004(2) O2 0.159(12) 0.065(6) 0.151(12) 0.018(7) -0.106(10) -0.019(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 1 0.18 0.36 0 0 -1 0.43 0.39 0 0 2 1331.31 46.33 0 0 -2 1314.05 46.69 0 0 3 0.61 0.94 0 0 -3 0.67 1.02 0 0 4 41.02 3.39 0 0 -4 33.68 3.59 0 0 5 -0.17 1.06 0 0 6 459.26 20.05 0 0 7 5.18 1.23 0 0 8 1558.57 57.8 0 0 -8 1693.12 57.71 0 0 8 1719.44 67.59 0 0 -9 7.17 1.68 0 0 9 6.48 1.65 0 0 -9 6.89 1.17 0 0 9 7.08 3.87 0 0 10 837.37 31.95 0 0 -10 863.09 31.73 0 0 10 807.49 41.93 0 0 11 3.64 1.63 0 0 -11 3.28 1.58 0 0 -12 83.05 4.91 0 0 -13 -0.24 0.86 0 0 -13 -0.18 0.69 0 -2 0 9999 339.18 0 -2 -1 120.06 5.63 0 -2 1 130.8 6.09 0 2 1 101.47 4.44 0 -2 1 106.12 4.48 0 -2 1 115.5 5.43 0 -2 2 1409.1 49.56 0 -2 3 98.87 5.22 0 -2 3 111.48 6.8 0 -2 4 254.25 13.01 0 -2 5 3.81 1.87 0 -2 6 622.46 27.48 0 -2 6 706.95 27.96 0 2 6 663.66 28.25 0 -2 7 33.07 5.16 0 2 7 29.27 2.53 0 -2 -7 23.1 1.93 0 2 7 32.2 5.3 0 -2 7 30.79 2.65 0 2 8 1478.27 49.14 0 -2 8 1316.45 48.94 0 2 8 1471.66 58.68 0 -2 -8 1296.55 47.84 0 -2 8 1290.09 56.55 0 -2 -8 1427.74 49.06 0 2 9 57.58 4.18 0 -2 -9 53.47 3.45 0 -2 9 59.27 4.3 0 -2 -9 56.83 3.69 0 2 9 69.47 9.03 0 -2 9 47.35 7.4 0 -2 -9 58.76 4.19 0 -2 -10 663.66 24.02 0 2 10 676.91 24.88 0 -2 -10 628.36 24.73 0 -2 10 599.82 24.79 0 2 10 621.42 34.28 0 -2 -10 660.48 23.93 0 -2 -11 24.67 2.61 0 2 11 23.05 2.56 0 -2 -11 21.43 2.17 0 -2 11 22.99 2.74 0 -2 -11 19.47 2.02 0 -2 -12 78.82 4.12 0 -2 -12 85.05 4.16 0 2 13 -0.2 0.67 0 -2 -13 1.08 0.78 0 2 -13 1.56 0.99 0 -4 0 2883.03 101.69 0 -4 1 174.01 9.01 0 -4 1 156.73 8.66 0 -4 2 801.16 31.62 0 -4 2 792.16 30.69 0 -4 3 51.89 4.3 0 -4 3 58.2 5.47 0 -4 4 403.82 18.93 0 -4 4 349.9 16.19 0 -4 4 374.41 16.16 0 -4 5 9.11 1.75 0 -4 -5 11.37 1.08 0 -4 5 7.66 1.11 0 -4 -5 9.94 1.24 0 -4 -6 491.96 18 0 -4 6 473.62 18.51 0 -4 -6 464.14 17.69 0 -4 7 97.08 5.73 0 -4 7 79.72 8.27 0 -4 8 986.81 35.42 0 -4 -8 906.28 34.2 0 -4 -8 986.1 34.18 0 -4 -8 910.63 34.09 0 -4 -8 926.43 34.9 0 -4 -9 51.69 3.64 0 -4 -9 44.18 3.69 0 -4 -9 47.02 3.48 0 -4 -10 406 15.3 0 -4 -10 400.55 15.34 0 4 -10 379.19 15.51 0 -4 10 353.69 14.72 0 4 -11 20.4 2.26 0 -4 -11 16.18 1.86 0 -4 -11 17.11 1.84 0 -4 12 32.96 2.1 0 4 -12 40.45 2.67 0 4 -13 0.24 0.39 0 -6 0 2363.92 79.64 0 -6 0 2521.51 79.74 0 -6 0 2285.35 79.28 0 -6 1 216.88 8.51 0 -6 1 230.71 8.97 0 -6 -1 225.93 8.87 0 -6 1 199.75 9.18 0 -6 -1 217.4 8.81 0 -6 1 223.18 8.8 0 -6 -2 390.71 14.36 0 -6 2 390.46 14.23 0 -6 2 402.11 14.43 0 -6 2 373.51 14.97 0 -6 -2 398.5 14.15 0 -6 2 350.68 14.63 0 -6 2 353.99 13.86 0 -6 3 25.13 3.8 0 -6 -3 27.75 1.91 0 -6 3 26.22 1.75 0 -6 -3 21.18 1.91 0 -6 -3 29.27 2.1 0 -6 3 30.1 2.13 0 -6 3 25.92 2.28 0 -6 3 26.7 1.94 0 -6 -3 26.88 1.99 0 -6 -4 14.22 1.9 0 -6 4 12.74 1.5 0 -6 4 12.08 1.14 0 -6 -4 15.51 1.49 0 -6 -4 13.32 1.56 0 -6 4 11.29 1.65 0 -6 -4 13.27 1.62 0 -6 -4 14.3 1.47 0 -6 -4 12.3 1.56 0 -6 -4 13.71 1.55 0 -6 5 7.91 1.22 0 -6 -5 5.71 1.22 0 -6 -5 7.32 1.1 0 -6 -5 7.22 1.38 0 -6 -5 5.3 0.98 0 -6 -5 6.25 1.44 0 -6 -5 6.42 1.21 0 -6 5 4.86 1.28 0 -6 6 146.22 7.59 0 -6 6 162.05 6.91 0 -6 -6 161.27 7.51 0 -6 -6 166.49 7.65 0 -6 -6 174.28 8.03 0 -6 -6 171.94 7.49 0 -6 6 152.8 7.21 0 -6 -6 151.57 6.61 0 -6 -7 67.85 4.31 0 -6 -7 77.94 4.59 0 -6 7 78.86 4.75 0 -6 7 80.74 3.89 0 -6 -7 73.2 4.75 0 -6 -8 577.51 22.21 0 -6 8 568.7 22.23 0 -6 -8 593.39 22.19 0 -6 -8 618.35 22.7 0 -6 -9 75.49 4.28 0 -6 -9 68.73 4.19 0 -6 9 79.69 4.37 0 -6 -9 73.36 4.4 0 6 -10 211.73 8.99 0 -6 10 225.1 9.16 0 -6 11 16.75 1.36 0 6 -11 11.93 1.13 0 -8 0 1114.88 39.02 0 -8 0 1135.05 39.12 0 -8 0 1069.09 39.3 0 -8 0 1084.97 38.63 0 -8 0 1097.13 39.41 0 -8 -1 186.86 8.19 0 -8 1 198.51 8.17 0 -8 1 187.62 8.52 0 -8 -1 186.36 8.34 0 -8 -1 187.61 7.83 0 -8 1 195.13 8.14 0 -8 1 181.58 7.71 0 -8 -1 182.58 8.28 0 -8 -1 201.88 8.19 0 -8 2 223.78 8.89 0 -8 2 208.44 8.46 0 -8 -2 208.16 8.97 0 -8 -2 217.7 9.03 0 -8 2 199.9 9.25 0 -8 2 212.12 8.78 0 -8 2 219.2 9.36 0 -8 3 62.8 3.31 0 -8 3 52.61 3.05 0 -8 3 60.64 3.69 0 -8 3 47.27 3.57 0 -8 -3 44.76 3.02 0 -8 -3 56.3 3.31 0 -8 3 52.76 2.84 0 -8 -3 57.32 3.15 0 -8 3 47.71 3.59 0 -8 -4 3.75 1.01 0 -8 4 2.5 0.88 0 -8 4 2.1 1.3 0 -8 4 2.67 1.18 0 -8 4 1.98 1.19 0 -8 4 2.19 1.12 0 -8 5 8.22 1.56 0 -8 -5 6.71 1.12 0 -8 5 6.41 1.61 0 -8 5 5.98 1.42 0 -8 5 9.05 1.1 0 -8 6 92 4.11 0 -8 6 96.61 5.07 0 -8 6 96.47 5.15 0 -8 6 91.05 4.51 0 -8 7 63.87 3.22 0 -8 7 79.86 4.07 0 -8 8 208.02 8.47 0 -8 9 77.92 3.54 0 -10 0 187.16 7.39 0 -10 0 184.09 7.14 0 -10 1 158.9 6.24 0 -10 1 163.02 6.62 0 -10 2 84.89 3.57 0 -10 3 54.01 2.63 0 -10 3 43.64 2.09 0 -10 4 24.82 1.63 1 1 -13 5.99 1.3 -1 1 12 445.74 17.01 -1 -1 12 432.96 17.31 1 -1 -12 406.04 15.56 1 1 -12 415.37 16.67 1 -1 -12 408.94 16.58 1 -1 -11 5.31 1.23 1 -1 -11 7.4 1.23 1 -1 -11 8.93 1.91 -1 1 11 7.4 1.93 -1 -1 11 11.21 2.21 1 1 -11 10.18 1.91 -1 1 10 0.76 1.41 -1 -1 10 1.52 1.42 1 -1 -10 0.79 0.76 -1 -1 10 -2.75 3.75 -1 1 10 0.72 3.49 1 -1 -10 0.7 1.27 1 -1 -10 1.58 0.88 -1 1 9 7.39 1.81 -1 1 9 8.55 4.21 -1 -1 9 3.76 2.95 1 -1 -9 11.5 1.93 1 -1 -9 10.26 1.34 1 -1 -8 448.83 16.7 -1 1 8 445.29 24.4 -1 1 8 444.8 16.84 1 -1 -8 380.3 15.38 -1 -1 8 428.3 23.94 -1 1 7 28.19 5.05 -1 -1 7 31.83 5.21 -1 -1 6 1987.59 75.6 -1 1 6 2028.28 76 1 1 -5 25.31 3.38 1 -1 -5 21.19 3.3 -1 -1 5 25.19 3.36 1 1 -4 2530.24 93.52 -1 -1 4 2780.96 94.12 1 -1 -4 2686.23 94.14 1 1 -3 9.52 1.65 1 -1 -3 9.4 1.76 -1 -1 3 9.36 1.79 1 -1 -2 69.2 3.88 1 1 -2 63.21 3.67 -1 -1 1 5.83 0.81 -1 1 1 7.88 0.87 1 1 0 21.07 1.25 -1 -1 0 21.91 1.55 -1 1 0 22.64 1.41 1 -1 0 23.52 1.26 -1 -1 0 20.57 1.34 -1 -1 -1 24.01 1.74 1 -1 1 25.51 1.5 -1 -1 -1 24.62 1.72 -1 1 -1 29.48 1.83 1 -1 2 3561.12 121.85 1 1 2 3519.12 120.03 1 -1 3 35.6 3.44 1 1 3 34.22 2.31 1 -1 4 3988.33 131.87 1 1 4 3661.06 129.27 1 1 5 17.72 2.14 1 -1 5 23.47 3.47 1 -1 6 445.88 20.81 1 1 7 1.31 0.85 1 -1 7 1.31 1.54 1 1 8 44.47 3.34 -1 -1 -8 45.88 3.27 1 1 8 47.99 6.72 1 -1 8 39.05 6.02 -1 -1 -8 34.29 2.36 1 1 9 6.07 1.63 -1 -1 -9 5.27 1.42 1 -1 9 1.23 3.1 -1 1 -9 4.72 1.32 1 1 9 1.94 3.33 1 -1 9 4.06 1.53 -1 -1 -9 3.6 1.04 -1 1 -10 306.64 13.14 1 1 10 320.02 13.56 -1 -1 -10 312.42 13.28 1 1 10 288.5 21.15 -1 -1 -10 313.29 12.29 1 -1 10 290.75 13.29 1 -1 10 272.61 20.37 1 1 11 9.13 1.98 1 -1 11 8.44 2.14 -1 1 -11 7.86 1.95 -1 -1 -11 7.53 1.84 -1 -1 -11 10.1 1.47 -1 -1 -11 9.96 1.52 -1 -1 -12 545.15 20.96 -1 -1 -12 562.6 20.1 -1 1 -12 543.55 21.14 -1 -1 -13 7.66 1.23 -1 1 -13 8.15 1.4 1 -3 -13 4.86 0.93 1 3 -13 5.43 1.04 1 -3 -12 259.71 10.35 1 -3 -12 255.67 10.77 1 -3 -12 275.19 10.4 1 3 -12 252.89 10.92 1 3 -11 5.28 1.62 1 -3 -11 6.34 1.31 1 -3 -11 7.84 1.45 1 3 -10 10.05 1.86 1 -3 -10 9.54 1.66 1 -3 -10 10.22 1.93 1 -3 -10 9.83 1.61 -1 3 10 10.35 1.78 -1 -3 10 7.52 1.98 -1 -3 9 1.82 1.31 -1 -3 9 0.46 0.91 1 -3 -9 0.44 1.17 1 -3 -9 0.49 0.87 -1 3 9 1.57 1.1 -1 3 9 -1.87 2.59 1 -3 -9 1.21 1.01 -1 -3 9 1.11 2.52 1 -3 -9 0.72 0.95 -1 3 8 246.53 17.08 -1 -3 8 225.11 16.07 -1 -3 8 235.83 11.03 -1 3 8 252.31 10.65 1 -3 -8 237.92 10.99 1 -3 -8 240.35 10.09 -1 -3 7 45.31 6.35 -1 -3 7 56.42 4.01 -1 3 7 61.88 7.38 1 -3 -7 49.6 3.16 -1 -3 6 1143.23 46.3 -1 3 6 1444.18 52.06 1 -3 -6 1314.34 44.69 -1 -3 6 1271.05 50.71 -1 -3 5 136.38 9.52 -1 -3 5 123.1 7.36 -1 3 5 150.13 9.53 -1 -3 5 130.43 8.87 -1 -3 4 3434.76 123.5 -1 -3 4 3436.67 124.46 -1 3 3 23 2.64 -1 -3 3 21.92 2.58 -1 -3 3 31.7 3.62 -1 -3 3 27.78 2.81 -1 -3 2 31.15 2.89 -1 3 2 24.73 2.14 -1 -3 2 24.37 2.15 -1 -3 1 14.91 2.07 -1 -3 1 15.74 2.07 1 -3 -1 13.46 1.32 1 -3 0 1914.42 69.23 1 -3 0 2008.58 68.87 1 -3 1 31.82 2.84 -1 -3 -1 32.96 3.11 1 -3 1 37.72 3.28 1 -3 2 1628.2 58.21 -1 -3 -2 1805.94 60.26 1 -3 2 1567.67 58.86 1 -3 2 1827.15 61.1 1 -3 3 90.88 6.55 1 -3 3 79.51 4.74 1 -3 4 1292.12 46.15 1 -3 5 110.71 5.87 1 -3 5 121.06 8.39 1 3 6 512.34 23.46 1 -3 6 496.25 23.57 -1 -3 -6 470.11 17.44 1 -3 7 7.35 2.71 1 -3 7 4.92 1.43 1 3 7 5.88 2.95 -1 -3 -7 4.67 1.1 1 -3 7 2.5 2.22 -1 -3 -7 6.13 1.21 -1 -3 -8 88.48 4.77 1 3 8 91.72 9.64 1 -3 8 83.48 5.32 -1 -3 -8 76.17 5 -1 -3 -8 84.95 4.52 1 3 9 18.16 2.18 1 3 9 23.01 5.31 -1 -3 -9 14.11 2.12 -1 -3 -9 16.41 2.01 1 -3 9 10.02 3.45 1 -3 9 15.32 2.34 -1 3 -10 246.29 10.97 -1 -3 -10 223.34 10.63 -1 -3 -10 255.44 10.54 1 3 10 238.79 10.54 -1 -3 -10 247.8 10.42 -1 -3 -11 11.7 1.69 -1 -3 -11 13.23 1.73 -1 3 -11 15.99 2.33 1 -3 12 402.2 15.55 -1 -3 -12 459.28 16.57 -1 -3 -12 443.26 16.03 -1 -3 -13 9.96 1.19 1 -3 13 11.12 1.34 -1 -5 12 117.6 4.86 1 5 -12 113.06 4.96 1 -5 -11 1.1 0.86 1 5 -11 1.87 0.9 1 -5 -11 1.89 0.97 1 -5 -10 3.72 1.28 -1 -5 10 2.29 1.06 1 -5 -10 2.75 1.21 1 5 -10 3.53 1.16 1 -5 -9 59.6 4.16 -1 -5 9 60.18 3.89 -1 -5 8 179.12 8.41 1 -5 -8 186.02 8.6 1 -5 -8 185.05 8.49 1 -5 -7 69.27 4.24 -1 -5 7 78.96 4.6 1 -5 -7 79.16 4.6 1 -5 -7 67.94 4.31 1 -5 -6 918.65 33.47 1 -5 -6 964.43 33.85 1 -5 -6 870.76 33.5 -1 -5 6 964.66 33.36 1 -5 -5 272.68 9.76 1 -5 -5 243.01 10.26 -1 -5 5 249.34 10.23 1 -5 -5 252.33 10.42 1 -5 -5 228.21 9.49 -1 -5 5 268.37 10.27 -1 -5 5 209.55 12.16 1 -5 -5 246.85 10.13 1 -5 -4 1345.61 47.18 1 -5 -4 1382.99 47.04 1 -5 -4 1390.86 46.8 1 -5 -4 1363.11 47.43 1 -5 -4 1264.14 47.52 -1 -5 4 1262.24 50.75 -1 -5 3 44.41 4.66 1 -5 -3 44.22 2.58 1 -5 -3 44.83 2.42 -1 -5 3 44.31 2.89 -1 -5 2 45.64 4.64 -1 -5 1 6.92 2.07 -1 -5 0 390.81 18.49 1 -5 1 149.06 9.04 1 -5 2 1222.04 46.78 1 -5 2 1208.16 47.58 -1 -5 -2 1244.8 42.78 1 -5 3 362.94 17.16 1 -5 3 398.81 14.18 -1 -5 -3 367.22 13.86 1 -5 3 394.92 19.24 -1 -5 -3 381.73 14.18 -1 -5 -4 907.71 33.05 -1 -5 -4 952.64 32.99 1 -5 4 817.16 35.45 1 -5 4 899.75 39.16 -1 -5 -4 899.48 33.26 -1 -5 -4 848.73 33.42 1 -5 4 1023.92 32.71 -1 -5 -4 952.37 32.69 -1 -5 -5 134.14 6.13 1 -5 5 172.78 6.98 -1 -5 -5 152.39 7.03 -1 -5 -5 176.84 6.81 1 -5 5 160.28 11.83 -1 -5 -5 137.08 7.08 -1 -5 -5 155.82 6.37 -1 -5 -5 147.09 6.85 -1 -5 -5 147.06 6.76 -1 -5 -6 193.45 8.74 -1 -5 -6 202.26 8.71 -1 -5 -6 199.47 9.21 -1 -5 -6 206.39 9.01 -1 -5 -7 1.21 1.09 -1 -5 -7 0.31 0.93 -1 -5 -7 0.98 0.84 -1 -5 -7 0.91 1.1 -1 -5 -8 22.23 2.57 -1 -5 -8 23.3 2.4 -1 -5 -8 25.32 2.49 1 -5 9 21.06 2.27 -1 -5 -9 22.21 2.5 1 -5 10 203.79 8.81 -1 -5 -10 209.75 9.07 -1 5 -10 206.24 9.16 -1 -5 -10 221.04 9.46 1 -5 11 72.11 3.66 -1 5 -11 78.73 4.01 -1 -5 -11 65.08 3.73 1 -5 11 72.41 3.54 -1 -5 -11 69.85 3.94 -1 -5 -12 309.21 10.65 -1 5 -12 257.73 10.41 -1 -7 10 0.14 0.87 -1 -7 10 -0.54 0.69 1 7 -9 22.91 1.62 -1 -7 9 28.48 2.2 -1 -7 8 97.88 5.14 1 7 -8 91.43 4.43 -1 -7 7 134.51 6.19 -1 -7 7 154.55 7.24 -1 -7 7 160.5 7.4 -1 -7 7 145.49 6.11 -1 -7 6 424.71 16.78 -1 -7 6 408.77 15.75 -1 -7 6 414.27 15.53 -1 -7 5 174.69 8.05 1 -7 -5 168.48 7.56 -1 -7 5 186.95 8.75 1 -7 -5 197.38 7.76 -1 -7 5 184.03 8.73 -1 -7 5 192.55 7.87 1 -7 -4 340.34 13.85 -1 -7 4 397.53 14.32 1 -7 -4 415.86 14.15 1 -7 -4 405.5 14.35 1 -7 -4 382.03 14.14 -1 -7 4 375.26 14.58 -1 -7 4 324.67 13.38 -1 -7 4 364.54 15.09 -1 -7 4 377.37 15.13 -1 -7 4 352.38 14.39 -1 -7 3 83.67 4.64 1 -7 -3 73.24 4.19 -1 -7 3 79 4.85 -1 -7 3 81.64 3.86 -1 -7 3 84.52 4.36 -1 -7 3 78.26 4.08 -1 -7 3 84.16 4.92 1 -7 -3 85.68 4.34 1 -7 -3 92.73 4.27 -1 -7 3 75.39 5.42 -1 -7 2 16.36 2.1 -1 -7 2 17.59 1.56 -1 -7 2 19.33 2.16 -1 -7 2 19.76 2.29 1 -7 -2 21.7 1.8 -1 -7 2 18.33 2.64 -1 -7 2 18.52 1.84 1 -7 -2 21.08 1.87 1 -7 -1 0.95 0.76 -1 -7 1 -0.28 1.29 -1 -7 1 -0.57 1.32 -1 -7 1 0.29 0.6 1 -7 -1 0.22 0.76 -1 -7 1 0.15 0.83 -1 -7 1 0.48 0.95 -1 -7 1 0.55 0.85 -1 -7 1 0.29 0.8 1 -7 0 16.17 1.67 -1 -7 0 13.25 2.1 -1 -7 0 13.57 1.4 1 -7 0 16.52 1.72 -1 -7 0 14.7 1.65 1 -7 0 13.73 1.84 -1 -7 0 16.08 1.68 1 -7 0 16.88 1.54 -1 -7 0 12.72 1.76 1 -7 1 292 10.8 -1 -7 -1 289.55 10.5 -1 -7 -1 264.48 10.92 1 -7 1 275.21 10.71 1 -7 1 248.42 11.13 -1 -7 -1 277.3 10.77 1 -7 1 230.17 11.41 -1 -7 -1 235.55 11.24 1 -7 1 250.68 10.92 1 -7 1 273.29 10.42 -1 -7 -2 525.93 19.31 1 -7 2 550.22 19.81 1 -7 2 505.33 19.98 1 -7 2 498.17 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45.27 3.57 11 -7 -2 505.8 18.41 -11 -7 2 488.09 19.36 -11 -7 2 480.69 18.54 -11 -7 2 518.95 19.7 -11 -7 2 474.17 25.96 11 -7 -1 263.87 10.67 11 -7 -1 263.27 10.21 11 -7 -1 264.82 11.11 -11 -7 1 228.81 10.7 -11 -7 1 250.93 10.21 -11 -7 1 243.94 11.11 11 -7 0 507.23 17.95 -11 -7 0 488.07 18.96 11 -7 0 496.37 18.47 -11 -7 0 464.28 17.31 -11 -7 0 466.2 18.31 -11 -7 0 481.55 25.17 11 -7 1 132.38 6.11 -11 -7 -1 124.62 6.87 11 -7 1 125.63 6.57 -11 -7 -1 122.14 5.56 -11 -7 -1 121.84 6.31 -11 -7 -1 129.1 10.95 11 -7 2 213.49 8.71 11 -7 2 219.09 9.5 -11 -7 -2 233.53 9.94 11 -7 2 197.07 9.55 -11 -7 -2 185.94 8.73 -11 -7 -2 192.52 8.05 11 -7 3 31.66 2.86 -11 -7 -3 27.51 2.7 11 -7 3 24.53 2.1 11 -7 4 17.06 2.15 11 -7 4 23.82 2.23 11 -7 4 19.37 2.4 -11 -7 -4 15.8 2.14 11 -7 5 5.79 1.26 11 -7 5 7.37 1.55 11 -7 5 11.54 1.83 11 -7 5 9.82 1.7 -11 -7 -5 6.82 1.44 -11 -7 -6 182.65 8.07 11 -7 6 187.69 8.35 11 -7 7 86.58 4.45 11 -7 8 222.15 8.65 11 -7 9 57.89 2.65 -11 7 -9 48.33 2.39 -11 -9 6 11.67 0.91 -11 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12 0 0 689.34 30.7 12 0 1 0.8 2.07 12 0 2 1947.79 76.05 -12 0 -3 2.93 2.66 12 0 3 1.56 2.53 -12 0 -4 1521.52 67.87 12 0 4 1928.38 71.33 -12 0 -5 3.03 2.74 12 0 5 1.29 2.42 12 0 5 0.64 1.08 12 0 6 428.5 24.2 12 0 6 450.89 27.12 12 0 6 400.22 17.01 12 0 7 -0.59 1.95 12 0 7 -1.62 3.37 12 0 7 1.12 1.42 12 0 8 12.52 4.81 12 0 8 13.85 2.43 12 0 9 1.99 1.63 12 0 10 316.29 13.45 12 0 11 5.95 1.49 12 0 12 222.24 8.84 12 -2 -12 161.22 6.29 12 2 -12 138.45 6.06 -12 2 12 148.28 6.61 -12 -2 12 127.76 6.39 12 2 -11 0.27 0.94 12 -2 -11 0.73 0.73 -12 2 11 1.29 1.39 -12 -2 11 1.38 1.17 12 -2 -11 0.48 1.47 12 2 -10 4.47 1.36 12 -2 -10 4.22 1.17 -12 -2 10 2.37 1.46 12 -2 -10 4.3 1.75 12 2 -9 0.69 1.09 12 -2 -9 0.83 0.88 12 -2 -9 1.86 1.55 12 -2 -8 193.25 15.86 12 2 -8 216.33 16.77 12 -2 -8 225.25 10.52 12 2 -8 220.82 9.6 -12 2 8 221.27 18.36 12 -2 -7 11.75 2.16 -12 -2 7 10.8 4.41 -12 2 7 10.57 4.51 12 -2 -7 6.59 2.86 12 2 -7 8.99 3.61 12 2 -7 12 1.72 12 2 -6 1895.93 78.4 12 -2 -6 1791.62 77.71 12 -2 -6 2112.3 71.46 -12 -2 6 2011.96 81.42 -12 2 6 2095.66 81.88 -12 -2 5 46.93 7.06 -12 2 5 40.97 6.42 12 2 -5 55.35 3.9 12 -2 -5 45.72 3.55 -12 -2 5 52.01 3.18 -12 -2 4 957.08 41.46 -12 2 4 885.93 39.7 -12 -2 3 4.11 2.62 -12 2 3 6.04 2.48 -12 -2 2 261.99 16.62 -12 2 2 267.65 16.53 -12 -2 1 4.16 2.5 -12 2 1 6.58 3.01 12 -2 0 262.16 16 12 2 0 294.67 16.41 -12 -2 -1 21.56 3.32 12 2 1 16.44 3.71 12 -2 1 20.62 4.03 12 2 2 2225 84.76 12 -2 2 2131.07 85.18 -12 -2 -2 2288.06 80.32 -12 -2 -3 19.23 4.34 -12 2 -3 20 4.3 -12 -2 -3 15.52 2.49 12 2 3 25.88 5.04 12 -2 3 16.63 4.5 -12 -2 -4 1634.51 57.58 -12 -2 -4 1487.81 65.3 -12 2 -4 1665.84 65.85 12 2 4 1731 67.74 12 -2 4 1640.3 68.15 12 -2 4 1663.69 58.56 -12 -2 -5 2.75 1.02 -12 -2 -5 1.11 1.97 -12 2 -5 4.77 2.57 12 2 5 -1.21 2.63 12 -2 5 3.22 3.01 12 -2 6 245.39 17.92 12 2 6 244.31 18.44 12 -2 6 234.63 18.63 -12 -2 -6 250.65 10.73 12 2 6 244.21 10.77 -12 -2 -7 0.48 1.07 12 -2 7 0.67 1.87 12 2 7 -0.73 3.04 12 -2 7 3.05 3.17 12 2 7 -0.37 1.07 -12 -2 -8 3.18 1.29 12 -2 8 1.28 2.13 12 2 8 3.79 3.15 12 -2 8 3.02 2.99 12 2 8 2.76 1.31 -12 -2 -9 4.95 1.36 12 2 9 3.24 1.38 12 -2 10 273.95 12.15 12 2 10 290.44 11.7 -12 -2 -10 294.48 11.55 12 -2 11 7 1.41 -12 -2 -12 263.38 9.27 12 -2 12 228.48 9.54 -12 -4 11 1.57 0.66 12 -4 -11 1.28 0.8 12 -4 -11 2.06 0.79 12 -4 -10 2.16 1.02 12 -4 -9 6.6 1.38 12 -4 -8 163.94 7.9 -12 -4 8 171.89 7.8 -12 -4 7 85.15 4.92 -12 -4 7 63.36 8 12 -4 -6 1883.32 68.07 -12 -4 6 2080.17 69.43 -12 -4 6 2030.77 69.06 -12 -4 6 1879.86 77.37 12 -4 -5 68.9 3.83 12 -4 -5 73.58 7.55 -12 -4 5 58.88 8.1 -12 -4 5 78.98 4.55 -12 -4 5 78.78 8.85 -12 -4 4 749.3 27.37 -12 -4 4 794.98 35.42 -12 -4 3 32.98 3 -12 -4 3 32.74 2.75 -12 -4 3 26.73 5.03 -12 -4 2 110.09 9.46 12 -4 -2 109.78 5.5 12 -4 -2 99.42 4.48 -12 -4 2 89.83 5.05 12 -4 -1 8.68 1.05 12 -4 -1 7.93 1.39 -12 -4 1 8.87 3.21 -12 -4 1 7.13 1.43 12 -4 0 176.34 7.1 12 -4 0 170.3 7.71 -12 -4 0 165.77 7.79 -12 -4 0 173.88 11.66 12 -4 1 74.93 4.17 12 -4 1 73.99 4.3 -12 -4 -1 70.45 6.76 -12 -4 -2 1603.92 51.07 12 -4 2 1405.31 50.35 -12 -4 -2 1155.23 54.51 12 -4 2 1293.84 56.16 12 -4 2 1488.3 50.55 12 -4 2 1346.57 50.72 -12 -4 -2 1468.18 55.37 -12 -4 -3 167.92 7.92 12 -4 3 157.36 13.59 12 -4 3 146.88 11.86 -12 -4 -3 152.69 10.35 12 -4 3 165.15 7.48 12 -4 3 153.71 7.89 -12 -4 -3 122.62 10.49 12 -4 4 1296.33 57.28 12 -4 4 1163.16 53.69 12 -4 4 1357.11 46.49 12 -4 4 1278.44 47.33 -12 -4 -5 67.44 4.54 12 -4 5 65.79 8.45 12 -4 5 79.43 4.5 12 -4 5 77.18 5.24 -12 -4 -6 168.52 8.31 12 -4 6 178.04 7.95 12 -4 6 164.52 8.9 -12 -4 -7 5.24 1.58 12 -4 7 5.1 2.88 12 -4 7 3.81 1.12 12 -4 7 5.27 1.92 -12 -4 -8 7.26 1.62 12 -4 8 4 1.03 12 -4 8 5.36 1.86 12 -4 9 8.18 1.87 12 -4 10 234.44 9.86 12 -4 11 29.91 1.65 -12 -6 10 5.49 0.82 -12 -6 10 4.97 0.59 -12 -6 9 20.66 1.96 -12 -6 8 128.34 6.43 12 -6 -8 129.34 6.08 -12 -6 7 125.32 6.49 12 -6 -7 110.05 5.73 -12 -6 7 116.32 6.06 12 -6 -6 481.98 18.79 -12 -6 6 537.93 20.55 12 -6 -6 514.75 19.59 -12 -6 6 552.17 20.37 12 -6 -5 125.86 6.12 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-6 3 201.8 9.35 12 -6 4 614.4 24.21 12 -6 4 644.74 23.37 12 -6 4 649.38 24.3 -12 -6 -4 671.23 24.25 -12 -6 -5 163.44 7.7 12 -6 5 159.75 7.84 12 -6 5 152.51 6.94 12 -6 5 159.79 7.69 12 -6 6 179.58 8.13 12 -6 6 151.65 6.94 12 -6 6 170.5 7.76 -12 -6 -6 167.74 7.75 12 -6 7 0.93 1.1 12 -6 7 0.93 0.93 -12 -6 -7 2.11 1.14 12 -6 8 11.65 1.55 12 -6 8 8.05 1.13 -12 -6 -8 12.18 1.48 12 -6 9 29.01 1.99 12 -6 10 86.75 3.38 -12 6 -10 77.57 3.33 -12 -8 7 69.91 3.37 -12 -8 7 65.15 2.87 -12 -8 6 191.95 7.81 -12 -8 6 176 7.04 -12 -8 5 154.11 6.66 12 -8 -5 125.78 5.56 12 -8 -4 174.56 6.77 -12 -8 4 165.94 7.04 12 -8 -4 174.32 7.21 12 -8 -3 47.53 2.61 -12 -8 3 44.53 2.68 12 -8 -2 87.27 4.13 -12 -8 2 81.71 4.03 12 -8 -2 86.28 4.51 12 -8 -1 18.7 1.93 12 -8 -1 21.47 1.75 -12 -8 1 20.85 2.45 -12 -8 1 18.94 1.59 -12 -8 1 15.44 1.9 12 -8 0 57.96 3.11 -12 -8 0 57.32 3.9 -12 -8 0 46.19 2.72 12 -8 0 58.14 3.34 -12 -8 -1 119.43 6.19 12 -8 1 117.49 5.42 12 -8 1 116.28 5.87 12 -8 1 126.41 5.66 12 -8 2 297.27 12.08 12 -8 2 299.98 11.58 12 -8 3 136.28 5.86 12 -8 3 139.57 6.4 12 -8 3 135.89 5.71 12 -8 4 207.94 8.48 12 -8 4 231.57 8.95 12 -8 4 224.19 9.11 12 -8 5 56 2.81 12 -8 5 66.82 3.4 12 -8 6 35.84 2.2 12 -8 7 -0.03 0.39 13 -1 -12 336.26 13.04 13 -1 -12 395.33 13.81 13 1 -12 363.93 13.38 -13 1 12 361.57 14.14 -13 -1 12 303.98 13.69 13 1 -11 12.32 1.79 -13 1 11 9.08 2.1 -13 -1 11 9.36 2.01 13 -1 -11 10.31 1.94 13 -1 -10 815.43 29.92 13 -1 -10 752.64 28.41 13 1 -10 838.89 29.62 13 -1 -9 2.71 1.48 -13 -1 9 4.85 3.36 13 1 -9 1.37 1.13 13 -1 -9 1.23 0.9 13 -1 -8 83.33 10.59 13 1 -8 98.32 11.47 13 -1 -8 111.43 6.38 13 1 -8 118.38 6.17 -13 -1 8 116.99 13.31 -13 1 8 116.76 13.6 -13 -1 7 2.26 3.4 13 -1 -7 4.37 1.46 13 -1 -7 4.73 2.87 13 1 -7 7.89 3.57 13 1 -7 4.77 1.22 -13 1 7 5.34 3.94 13 -1 -6 96.77 5.46 13 1 -6 91.27 5 -13 -1 6 97.6 11.11 -13 1 6 94.29 11.02 13 1 -6 103.24 6.22 13 -1 -6 100.1 6.11 -13 -1 5 5.84 3.58 -13 1 5 3.78 2.79 13 1 -5 3.07 1.39 13 -1 -5 2.36 1.34 -13 -1 4 1346.86 56.33 13 1 -4 1377.32 47.87 13 -1 -4 1340.72 47.79 -13 -1 3 38.05 6.05 -13 1 3 19.63 4.26 -13 -1 2 1925.01 74.66 -13 1 2 1848.93 73.72 -13 1 1 10.64 3.76 -13 -1 1 18.08 4.56 13 1 0 1224.11 48.54 13 -1 0 1080.4 47.68 13 1 1 6.79 3.06 13 -1 1 6.11 2.63 13 1 2 100.99 9.67 13 -1 2 91.9 9.56 -13 -1 -2 101.34 6.35 -13 -1 -3 -0.51 2.13 -13 1 -3 -0.5 2.1 13 1 3 0.53 2.67 13 -1 3 1.69 2.12 -13 -1 -4 440.81 26.25 -13 1 -4 456.96 26.37 13 1 4 476.37 27.31 13 -1 4 520.42 28.56 13 -1 4 517 19.75 13 1 4 486.17 19.03 -13 -1 -5 59.25 3.84 -13 -1 -5 50.4 7.89 -13 1 -5 78.83 9.52 13 1 5 71.9 9.68 13 -1 5 67.67 9.96 13 -1 5 75.79 5.06 13 1 5 71.23 4.53 -13 -1 -6 1286.41 46.96 13 -1 6 1191.22 56.47 13 1 6 1309.91 60.05 13 -1 6 1267.5 60.1 13 -1 6 1412.71 48.61 13 1 6 1335.03 47.76 -13 -1 -7 27.01 2.61 13 -1 7 35.64 6.87 13 1 7 38.55 7.96 13 -1 7 34.75 7.61 13 -1 7 35.69 3.71 13 1 7 32.03 3.25 -13 -1 -8 413.02 16.59 13 -1 8 408.9 25.19 13 1 8 461.91 29.15 13 -1 8 391.16 27.22 13 -1 8 445.47 18.15 13 1 8 426.18 17.6 -13 -1 -9 8.79 1.38 13 -1 9 7.36 2.08 13 1 9 6.52 1.7 13 -1 10 20.95 2.44 13 1 10 20.79 2.31 13 -1 11 2.16 1.1 13 1 11 3.87 1.06 -13 -1 -12 88.75 3.72 13 -1 12 99.5 4.28 13 -3 -12 249.12 9.43 13 3 -11 18.11 1.52 13 -3 -11 20.21 1.72 -13 3 11 22.15 2.06 13 -3 -10 413.42 14.73 13 3 -10 342.26 14.13 13 -3 -9 18.31 2.69 13 -3 -9 14.72 1.88 13 3 -9 15.93 1.82 -13 -3 9 12.86 2.23 13 -3 -8 91.96 10.21 13 3 -8 84.33 9.82 13 -3 -8 105.13 6.37 -13 -3 8 95.4 5.09 -13 3 8 79.69 10.91 13 -3 -7 -0.56 2.44 13 3 -7 -0.56 2.21 -13 -3 7 0.87 1.02 13 -3 -7 1.87 1.58 -13 -3 7 0.69 2.45 -13 3 7 -0.75 2.67 13 -3 -6 11.3 1.37 13 -3 -6 11.05 3.41 13 3 -6 7.99 3.09 -13 -3 6 17.61 1.96 13 -3 -6 15.13 2.5 -13 -3 6 7.15 3.66 -13 3 6 7.58 3.88 13 -3 -5 84.86 5.49 -13 3 5 86.47 10.11 13 3 -5 94.46 5.49 13 -3 -5 78.27 5.09 -13 -3 5 93.63 4.89 -13 -3 4 973.84 45.94 -13 3 4 962.33 45.44 13 3 -4 1105.22 37.74 13 -3 -4 996.48 37.48 -13 -3 4 1037.47 37.1 -13 -3 3 120.23 11.1 -13 3 3 120.37 10.84 13 3 -3 107.36 5.58 13 -3 -3 106.29 5.57 13 -3 -2 2006.04 69.04 -13 -3 2 1824.19 76.75 -13 3 2 2024.98 77.9 13 -3 -1 54.78 3.38 -13 -3 1 51.93 6 -13 -3 1 58.57 3.66 13 -3 0 689.15 25.24 -13 -3 0 693.92 25.46 -13 -3 0 717.09 30.35 13 -3 1 10.48 1.42 13 3 1 15.15 3.58 13 -3 1 12.54 3.65 13 -3 1 13.14 1.63 13 -3 1 9.81 1.74 -13 -3 -1 10.58 1.48 -13 -3 -1 10.22 2.69 13 -3 2 3.14 0.97 -13 -3 -2 0.44 1.73 -13 3 -2 -0.42 1.75 13 3 2 -0.41 1.47 13 -3 2 -0.46 1.93 13 -3 2 2.44 1.01 -13 -3 -2 1.06 1.19 -13 -3 -2 0.5 0.74 -13 -3 -3 12.14 3.45 -13 3 -3 16.58 3.92 13 3 3 14.28 3.73 13 -3 3 16.1 4.14 13 -3 3 16.58 1.8 13 -3 3 14.97 2.22 -13 -3 -3 12.47 2.6 -13 -3 -4 413.09 23.68 -13 3 -4 421.82 23.44 13 3 4 437.72 24.48 13 -3 4 394.38 24.51 13 -3 4 456.26 16.85 13 -3 4 429.34 17.92 -13 -3 -5 106.27 6.21 13 -3 5 125.49 12.6 13 3 5 130.86 12.45 13 -3 5 102.54 11.63 13 -3 5 144.76 6.32 13 -3 5 127.07 7.22 -13 -3 -6 1071.81 39.96 13 -3 6 1045.49 50.31 13 3 6 1130.51 50.96 13 -3 6 1010.12 50.42 13 -3 6 1154.58 39.44 13 -3 6 1080.77 41.03 -13 -3 -7 65.95 4.47 13 -3 7 67.5 9.35 13 3 7 72.16 9.79 13 -3 7 63.25 9.57 13 -3 7 79.66 5.55 -13 -3 -8 162.31 7.67 13 -3 8 144.17 8.13 13 -3 9 0.93 1.32 13 -3 10 35.51 2.82 13 -3 11 2.28 0.49 13 -3 11 3.28 0.93 13 -5 -10 316.08 11.24 13 -5 -10 295.15 11.19 -13 -5 9 29.64 2.51 13 -5 -9 32.48 2.47 -13 -5 8 76.62 4.57 -13 -5 8 69.66 4.11 -13 -5 7 1.72 1.09 13 -5 -6 4.05 0.97 -13 -5 6 3.79 1.5 -13 -5 6 1.01 1.8 -13 -5 6 2.98 1.23 13 -5 -5 108.15 5.6 -13 -5 5 126.48 6.78 -13 -5 5 116.05 6.23 -13 -5 5 108.52 10.95 13 -5 -4 525.42 20.13 -13 -5 4 529.98 21.13 -13 -5 4 556.17 20.99 -13 -5 4 551.66 28.36 13 -5 -3 105.62 5.53 -13 -5 3 115.95 6.41 -13 -5 3 114.86 6.2 -13 -5 2 1036.22 43.79 -13 -5 2 1088.9 50.49 13 -5 -1 126.76 6.24 -13 -5 1 125.12 6.89 13 -5 -1 131.52 6.61 13 -5 -1 134.65 5.91 -13 -5 1 128.25 6.74 -13 -5 1 136.36 11.07 13 -5 0 438.03 16.63 -13 -5 0 444.31 17.47 13 -5 0 465.91 17.22 13 -5 0 429.61 16.22 -13 -5 0 467.55 23.13 -13 -5 0 417.45 15.94 13 -5 1 12.99 1.66 -13 -5 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2.08 1.56 24 0 0 145.77 7.76 -24 0 0 132.72 7.43 24 0 1 4.71 1.54 -24 0 -1 3.59 1.42 24 0 2 6.32 1.92 24 0 3 2.48 1.68 24 0 4 360.47 15.39 24 0 5 4.17 1.72 24 0 6 489.27 19.09 24 0 7 2.6 1.14 24 0 8 165.2 6.71 24 -2 -8 54.31 2.68 -24 2 8 68.78 3.35 -24 -2 7 0.74 0.92 -24 2 7 0.26 0.99 -24 -2 6 61.1 3.96 -24 2 6 66.22 4.16 -24 -2 5 10.49 1.87 -24 2 5 12.14 1.98 24 2 -5 9.28 1.8 24 -2 -5 9.97 1.91 24 2 -4 418.08 16.71 24 -2 -4 395.11 16.69 -24 -2 4 423.73 16.65 -24 2 4 400.08 16.37 24 2 -3 23.96 2.69 24 -2 -3 25.22 2.78 -24 -2 3 28.5 2.84 -24 2 3 25.89 2.67 -24 -2 3 25.96 2.15 24 2 -2 658.86 24.77 24 -2 -2 646.41 24.89 -24 -2 2 674.03 24.95 -24 2 2 618.99 24.4 24 2 -1 40.56 3.3 24 -2 -1 41.35 3.4 -24 -2 1 42.2 3.48 -24 2 1 40.11 3.22 -24 -2 0 244.43 10.94 -24 2 0 230.59 10.56 24 2 0 237.17 10.65 24 -2 0 236.94 10.81 24 2 1 -0.51 1.26 24 -2 1 -0.27 1.34 24 2 2 1.52 1.24 24 -2 2 3.23 1.48 24 2 3 26.43 2.72 24 -2 3 27.23 2.83 24 2 4 291.47 12.09 24 -2 4 276.88 12.09 24 2 5 37.45 2.95 24 -2 5 34.35 2.91 24 2 6 303.32 11.97 24 -2 6 297.08 11.96 24 2 7 5.32 1 24 -4 -7 3.12 0.63 -24 -4 6 44.55 2.47 24 -4 -5 22.76 1.63 -24 -4 5 25.01 1.92 -24 -4 5 19.96 1.48 24 -4 -4 236.36 9.25 -24 -4 4 229.16 9.17 -24 -4 3 42.44 2.71 -24 -4 2 401.61 15.35 -24 -4 1 25.77 2.18 -24 -4 0 197.18 8.41 24 -4 1 0.72 0.77 24 -4 1 0.35 0.51 24 -4 2 2.34 0.78 24 -4 2 2.43 0.68 24 -4 3 7.35 0.83 24 -4 3 8.02 0.97 24 -4 4 198.92 7.68 24 -4 5 44.68 2.26 24 -4 6 202.32 7.44 24 -6 -4 161.62 6.01 -24 -6 3 55.78 2.64 -24 -6 3 50.78 2.54 24 -6 -2 250.08 8.84 -24 -6 2 218.21 8.86 24 -6 -1 16.12 1.25 -24 -6 1 12.75 1.26 24 -6 0 62.4 2.88 24 -6 1 0.3 0.4 24 -6 1 0.32 0.25 -24 -6 -1 0.05 0.49 -24 -6 -2 7.42 0.86 -25 -1 8 329.53 12.59 -25 1 8 337.29 12.69 -25 -1 7 2.85 1.16 -25 1 7 2.06 1.18 -25 -1 6 243.05 10.63 -25 1 6 249.59 10.7 -25 -1 5 1.35 1.44 -25 1 5 -0.12 1.41 25 1 -5 0.76 1.33 25 -1 -5 -0.52 1.37 -25 -1 4 9.86 1.99 -25 1 4 9.53 1.92 25 1 -4 10.52 1.94 25 -1 -4 10.27 1.92 -25 -1 3 2.62 1.44 -25 1 3 4.66 1.55 25 1 -3 4.38 1.58 25 -1 -3 1.5 1.41 25 1 -2 117.54 6.53 25 -1 -2 115.31 6.57 -25 1 2 113.08 6.27 25 1 -1 5.18 1.3 25 -1 -1 4.69 1.38 -25 -1 1 5.59 1.5 -25 1 1 5.65 1.32 -25 -1 0 673 25.59 -25 1 0 633.6 25.19 25 1 0 676.65 25.55 25 -1 0 682.88 25.69 25 1 1 0.4 1.33 25 -1 1 0.14 1.47 25 1 2 261.59 11.59 25 -1 2 257.17 11.64 25 1 3 27.22 2.85 25 -1 3 24.75 2.76 25 1 4 64.26 4.3 25 -1 4 71.3 4.52 25 1 5 1.58 1.15 25 -1 5 1.71 1.17 25 1 6 65.33 3.77 25 -1 6 63.3 3.72 25 1 7 7.18 1.1 25 -1 7 5.78 1.01 25 -3 -7 28.21 1.7 -25 -3 6 172.97 6.9 -25 3 6 172.14 7.1 25 -3 -5 0.25 0.55 -25 3 5 0.08 0.82 -25 -3 4 3.3 0.77 -25 3 4 4.85 1.05 25 3 -3 7.06 1.39 -25 3 3 6.63 1.37 -25 -3 3 9.16 1.23 -25 3 2 106.97 5.52 25 3 -2 99.32 5.37 -25 -3 2 113.07 5.21 25 3 -1 6.19 1.2 -25 -3 1 4.5 1.08 25 3 0 395.83 15.43 25 -3 1 24.3 1.57 25 3 1 23.43 2.25 25 -3 2 312.53 11.3 25 3 2 289.57 12.09 25 -3 3 25.5 1.61 25 -3 3 30.33 1.79 25 3 3 24.79 2.16 25 3 4 27.24 2.1 25 -3 5 0.14 0.46 25 3 5 0.05 0.57 25 -3 6 89.55 3.61 25 -5 -5 0.39 0.39 -25 -5 5 0.49 0.47 25 -5 -4 1.05 0.5 -25 -5 4 1.35 0.56 -25 -5 4 1.09 0.44 -25 -5 3 4.97 0.78 25 -5 -2 79.54 3.68 -25 -5 2 76.82 3.73 25 -5 -1 96.22 4.13 -25 -5 1 81.65 4.13 25 -5 0 354.35 12.58 -25 -5 0 321.49 12.76 25 -5 1 111.07 4.6 25 -5 2 125.26 5.57 -25 -5 -2 157.09 6.33 25 -5 3 1.51 0.49 -25 -5 -3 0.7 0.51 25 -5 4 28.22 1.55 -26 0 8 87.16 3.93 -26 0 7 0.3 0.88 -26 0 6 387.44 15.31 -26 0 5 0.34 1.3 26 0 -5 0.23 1.16 26 0 -4 465.23 19.15 -26 0 4 510.04 19.29 -26 0 3 0.24 1.33 26 0 -3 0.9 1.41 26 0 -2 132.73 7.06 -26 0 2 140.94 7.06 26 0 -1 1.81 1.4 -26 0 1 1.44 1.4 -26 0 0 63.6 4.29 26 0 0 59.79 4.3 26 0 1 -0.26 1.31 26 0 2 603.32 23.24 26 0 3 1.32 1.32 26 0 4 352.66 14.33 26 0 5 1.41 1.05 26 0 6 179.74 7.6 26 0 7 0.13 0.45 -26 2 7 4.75 0.82 26 -2 -7 3.76 0.57 -26 -2 6 369.91 13.85 -26 2 6 408.71 14.63 -26 -2 5 8.59 1.45 -26 2 5 9.75 1.5 26 2 -4 462.83 17.72 26 -2 -4 446.65 17.81 -26 -2 4 464.4 17.62 -26 2 4 457.77 17.58 26 2 -3 16.43 2.07 26 -2 -3 21.25 2.34 -26 -2 3 21.37 2.23 -26 2 3 20.56 2.17 -26 -2 3 19.59 1.61 -26 -2 2 108.2 5.61 -26 2 2 96.47 5.24 26 2 -2 104.46 5.49 26 -2 -2 92.4 5.42 -26 -2 2 101.84 4.75 -26 -2 1 19.57 2.3 -26 2 1 14.5 1.92 26 2 -1 19.22 2.17 26 -2 -1 17.5 2.15 26 2 0 44.3 3.23 26 -2 0 44.87 3.3 26 2 1 33.33 2.8 26 -2 1 34.97 2.91 26 2 2 383.58 14.88 26 -2 2 367.96 14.89 26 2 3 7.02 1.41 26 -2 3 5.53 1.34 26 2 4 330.73 12.69 26 -2 4 314.31 12.67 26 2 5 5.63 1.06 26 -2 5 4.26 0.97 26 2 6 163.34 6.46 -26 -4 5 31.31 1.84 26 -4 -4 301.89 10.29 -26 -4 4 258.02 9.92 -26 -4 3 9.75 1.06 26 -4 -2 72.79 3.52 -26 -4 2 68.89 3.48 26 -4 -1 -0.16 0.72 -26 -4 1 0.43 0.63 26 -4 0 21.68 1.67 -26 -4 0 21.19 1.77 26 -4 1 8.9 1.02 -26 -4 -1 7.18 1.11 26 -4 2 188.5 7.42 26 -4 2 208.08 7.43 -26 -4 -2 209.06 8.06 26 -4 3 43.71 2.04 26 -4 4 255.82 9.14 -26 -4 -4 251.78 9.44 -27 -1 7 -0.32 0.5 -27 1 7 0.14 0.54 -27 -1 6 2.11 0.92 -27 1 6 1.9 0.94 -27 -1 5 0.77 1.07 -27 1 5 -0.09 0.98 27 1 -4 322.61 13.48 27 -1 -4 320.55 13.55 -27 -1 4 352.9 13.58 -27 1 4 347.37 13.5 27 1 -3 0.96 1.2 27 -1 -3 -0.67 1.13 -27 -1 3 -0.1 1.19 -27 1 3 1.37 1.21 -27 -1 2 446.58 16.73 -27 1 2 408.35 16.33 27 1 -2 412.36 16.53 27 -1 -2 412.09 16.61 -27 -1 1 18.08 2.24 -27 1 1 18.76 2.11 27 1 -1 15.73 2.06 27 -1 -1 17.38 2.14 27 1 0 382.28 15.2 27 -1 0 375.96 15.24 27 1 1 11.84 1.81 27 -1 1 10.41 1.77 27 1 2 60.11 3.86 27 -1 2 66.62 4.04 27 1 3 10.06 1.57 27 -1 3 9.84 1.61 27 1 4 103.73 5.09 27 -1 4 102.93 5.12 27 1 5 4.97 1.03 27 -1 5 3.74 0.94 27 1 6 200.02 7.41 27 -1 6 181.58 7.29 -27 -3 5 5.66 0.76 27 -3 -4 259.58 9.7 -27 -3 3 16.57 1.28 27 3 -2 314.48 12.51 -27 -3 2 338.77 12.27 27 3 -1 31.44 2.17 -27 -3 1 29.94 2.05 27 3 0 198.55 8.5 -27 -3 0 224.6 8.5 27 -3 1 11.94 1.13 27 3 1 12.64 1.28 27 -3 2 22.95 1.37 27 3 2 20.42 1.68 27 -3 3 6.15 0.62 27 3 3 6.18 0.86 27 -3 4 69.52 2.81 27 -5 -2 208.28 7.61 27 -5 -1 11.48 0.86 -27 -5 1 10.36 0.93 27 -5 0 124.75 4.78 -27 -5 0 130.32 5.05 -27 -5 -1 0.25 0.34 -28 0 6 253.29 9.82 -28 0 5 0.15 0.89 -28 0 4 23.63 2.25 28 0 -4 22.85 2.22 28 0 -3 -0.1 0.99 -28 0 3 0.28 1.09 -28 0 2 50.65 3.44 28 0 -2 47.99 3.41 28 0 -1 -0.1 1.06 28 0 0 278.46 11.56 28 0 1 0.67 1.02 28 0 2 308 12.37 28 0 3 0.16 0.89 28 0 4 34.71 2.33 28 0 5 0.15 0.51 -28 2 5 1.37 0.67 -28 2 4 43.36 2.65 28 2 -3 0.43 0.8 28 -2 -3 0.31 0.82 28 2 -2 59.59 3.45 28 -2 -2 57.83 3.51 28 2 -1 7.08 1.08 28 -2 -1 6.87 1.11 -28 -2 1 4.36 0.83 28 2 0 255.03 10.47 28 -2 0 245.75 10.49 -28 -2 0 280.6 10.08 28 2 1 1.69 0.82 28 -2 1 2.27 0.86 28 2 2 240.74 9.34 28 -2 2 226.3 9.3 28 2 3 2.36 0.79 28 2 4 48.81 2.46 -28 -4 3 0.13 0.37 28 -4 -2 30.94 1.69 28 -4 -1 31.8 1.67 -28 -4 1 27.09 1.61 28 -4 0 211.09 7.77 -28 -4 0 211.96 7.97 28 -4 1 22.6 1.16 -28 -4 -1 28.28 1.59 -28 -4 -2 196.87 7.37 -29 -1 5 4.06 0.76 -29 1 5 3.88 0.76 -29 -1 4 405.67 15.07 -29 1 4 403.75 15.08 29 1 -3 0.36 0.76 29 -1 -3 -0.68 0.79 29 1 -2 118.24 5.53 29 -1 -2 115.28 5.57 29 1 -1 2 0.96 29 -1 -1 1.04 0.87 29 1 0 1.18 0.84 29 -1 0 1.22 0.85 -29 -1 0 1.71 0.52 29 1 1 7.86 1.12 29 -1 1 7.14 1.11 29 1 2 138.59 5.95 29 -1 2 132.6 5.92 29 1 3 11.62 1.26 29 -1 3 9.92 1.22 29 1 4 371.62 12.98 29 -1 4 341.05 12.89 29 -3 -2 120.75 4.76 29 -3 -1 3.15 0.6 29 -3 0 0.22 0.42 -29 -3 0 0.79 0.42 29 -3 1 6.53 0.56 -29 -3 -1 7.5 0.78 -29 -3 -2 98.31 3.99 30 0 -3 -0.42 0.79 30 0 -2 420.29 15.67 30 0 -1 3.64 0.72 30 0 0 241.19 9.55 30 0 1 2.58 0.59 30 0 2 33.64 2.1 30 0 3 0.2 0.42 30 -2 -3 7.8 0.66 30 -2 -2 287 10.3 30 -2 -1 1.43 0.42 30 -2 0 235.46 8.49 30 -2 1 10.28 0.64 31 -1 -2 5.41 0.51 31 -1 0 91.23 3.43 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 C1 N1 C8 108.7(3) . . ? C1 N1 C9 113.0(3) . . ? C1 N1 C7 111.1(3) . . ? C9 N1 C8 106.9(3) . . ? C9 N1 C7 108.1(3) . . ? C7 N1 C8 108.9(3) . . ? C6 C1 N1 117.8(3) . . ? C6 C1 C2 120.2(4) . . ? C2 C1 N1 122.0(3) . . ? C6 C5 H5 119.4 . . ? C6 C5 C4 121.2(4) . . ? C4 C5 H5 119.4 . . ? N1 C8 H8A 109.5 . . ? N1 C8 H8B 109.5 . . ? N1 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C1 C6 H6 120.0 . . ? C5 C6 C1 120.1(4) . . ? C5 C6 H6 120.0 . . ? C5 C4 C4 120.6(3) . 2_655 ? C3 C4 C5 117.6(4) . . ? C3 C4 C4 121.9(3) . 2_655 ? C1 C2 H2 120.5 . . ? C3 C2 C1 119.1(4) . . ? C3 C2 H2 120.5 . . ? N1 C9 H9A 109.5 . . ? N1 C9 H9B 109.5 . . ? N1 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C4 C3 H3 119.1 . . ? C2 C3 C4 121.8(4) . . ? C2 C3 H3 119.1 . . ? N1 C7 H7A 109.5 . . ? N1 C7 H7B 109.5 . . ? N1 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? H1A O1 H1B 104.6 . . ? H1AA O1A H1AB 104.5 . . ? H2A O2 H2B 104.5 . . ? 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 N1 C1 1.488(5) . ? N1 C8 1.515(6) . ? N1 C9 1.504(5) . ? N1 C7 1.507(5) . ? C1 C6 1.387(5) . ? C1 C2 1.393(6) . ? C5 H5 0.9500 . ? C5 C6 1.380(5) . ? C5 C4 1.400(5) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C6 H6 0.9500 . ? C4 C4 1.480(8) 2_655 ? C4 C3 1.400(5) . ? C2 H2 0.9500 . ? C2 C3 1.387(6) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C3 H3 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? O1 H1A 0.8698 . ? O1 H1B 0.8697 . ? O1A H1AA 0.8701 . ? O1A H1AB 0.8697 . ? O2 H2A 0.8698 . ? O2 H2B 0.8700 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C6 C5 174.7(4) . . . . ? N1 C1 C2 C3 -174.3(4) . . . . ? C1 C2 C3 C4 0.2(6) . . . . ? C5 C4 C3 C2 -2.5(6) . . . . ? C8 N1 C1 C6 -64.2(4) . . . . ? C8 N1 C1 C2 112.2(4) . . . . ? C6 C1 C2 C3 2.0(6) . . . . ? C6 C5 C4 C4 -176.7(4) . . . 2_655 ? C6 C5 C4 C3 2.7(6) . . . . ? C4 C5 C6 C1 -0.7(6) . . . . ? C4 C4 C3 C2 177.0(5) 2_655 . . . ? C2 C1 C6 C5 -1.8(6) . . . . ? C9 N1 C1 C6 177.3(4) . . . . ? C9 N1 C1 C2 -6.3(5) . . . . ? C7 N1 C1 C6 55.7(5) . . . . ? C7 N1 C1 C2 -128.0(4) . . . . ?