#------------------------------------------------------------------------------ #$Date: 2019-11-10 18:51:58 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225954 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/58/4515854.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_4515854 loop_ _publ_author_name 'Gupta, Abhishek Kumar' 'Kumar, Ashwani' 'Singh, Ranjit' 'Devi, Manisha' 'Dhir, Abhimanew' 'Pradeep, Chullikkattil P.' _publ_section_title ; Facile Synthesis of an Organic Solid State Near-Infrared-Emitter with Large Stokes Shift via Excited-State Intramolecular Proton Transfer. ; _journal_issue 10 _journal_name_full 'ACS omega' _journal_page_first 14341 _journal_page_last 14348 _journal_paper_doi 10.1021/acsomega.8b02116 _journal_volume 3 _journal_year 2018 _chemical_formula_moiety 'C25 H26 N2 O2 S2' _chemical_formula_sum 'C25 H26 N2 O2 S2' _chemical_formula_weight 450.60 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2018-05-25 _audit_creation_method ; Olex2 1.2-ac21 (compiled 2015.09.16 svn.r134, GUI svn.r4998) ; _cell_angle_alpha 112.082(15) _cell_angle_beta 94.659(11) _cell_angle_gamma 115.759(15) _cell_formula_units_Z 2 _cell_length_a 10.8541(14) _cell_length_b 11.169(2) _cell_length_c 12.0753(17) _cell_measurement_reflns_used 2022 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 27.9580 _cell_measurement_theta_min 2.1840 _cell_volume 1168.1(4) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 15.9974 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.973 _diffrn_measured_fraction_theta_max 0.854 _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 -13.00 106.00 1.00 37.50 -- 26.84 77.00 0.00 119 2 \w -13.00 106.00 1.00 37.50 -- 26.84 77.00 120.00 119 3 \w -13.00 106.00 1.00 37.50 -- 26.84 77.00-120.00 119 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0198863000 _diffrn_orient_matrix_UB_12 0.0446471000 _diffrn_orient_matrix_UB_13 0.0655078000 _diffrn_orient_matrix_UB_21 0.0400854000 _diffrn_orient_matrix_UB_22 -0.0330839000 _diffrn_orient_matrix_UB_23 0.0096152000 _diffrn_orient_matrix_UB_31 0.0612954000 _diffrn_orient_matrix_UB_32 0.0566133000 _diffrn_orient_matrix_UB_33 -0.0034818000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1146 _diffrn_reflns_av_unetI/netI 0.1650 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 6499 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 28.29 _diffrn_reflns_theta_min 1.90 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.252 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.850 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 1.281 _exptl_crystal_density_method 'not measured' _exptl_crystal_description triclinic _exptl_crystal_F_000 476 _exptl_crystal_size_max 0.148 _exptl_crystal_size_mid 0.111 _exptl_crystal_size_min 0.079 _refine_diff_density_max 0.584 _refine_diff_density_min -0.673 _refine_diff_density_rms 0.120 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.961 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 284 _refine_ls_number_reflns 4949 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.961 _refine_ls_R_factor_all 0.1491 _refine_ls_R_factor_gt 0.0906 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1111P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1980 _refine_ls_wR_factor_ref 0.2670 _reflns_number_gt 2378 _reflns_number_total 4949 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL sbl_r_lt_mo_a.res in P-1 REM Old TITL SBL_R_LT_MO in P-1 #2 REM SHELXT solution in P-1 REM R1 0.489, Rweak 0.077, Alpha 0.038, Orientation as input REM Formula found by SHELXT: C25 O4 S2 CELL 0.71073 10.854146 11.168789 12.075293 112.0821 94.6592 115.7586 ZERR 2 0.001423 0.001997 0.001658 0.0148 0.0113 0.0152 LATT 1 SFAC C H N O S UNIT 50 52 4 4 4 L.S. 4 PLAN 7 BOND $H LIST 6 MORE -1 CONF fmap 2 acta 52 OMIT 0 -11 4 OMIT 4 -3 9 OMIT 0 -5 15 OMIT -1 0 12 OMIT 4 -11 2 OMIT 4 -13 4 OMIT 4 -5 11 OMIT -5 -8 6 OMIT 7 -5 10 OMIT -1 -3 13 OMIT 4 -11 1 OMIT 7 -6 12 OMIT 8 -4 10 OMIT 5 -5 11 OMIT 3 -3 12 OMIT 1 -11 5 OMIT 5 -3 10 OMIT 5 -4 10 OMIT 0 -11 5 OMIT 2 -4 13 OMIT 3 -12 4 OMIT -4 -10 6 OMIT 2 -11 3 OMIT -2 -10 5 OMIT -2 -10 6 OMIT -1 1 12 OMIT 0 5 9 OMIT 2 -12 2 OMIT 4 -12 3 OMIT 3 -14 7 OMIT 8 -6 9 OMIT -1 -11 6 OMIT 1 -2 12 OMIT 7 -3 11 OMIT -2 -11 5 OMIT 3 -12 3 OMIT 3 -11 2 OMIT 3 -3 10 OMIT 0 -1 12 OMIT 1 -5 14 OMIT -1 -12 5 OMIT 5 -6 12 OMIT -3 -10 6 OMIT -2 0 13 OMIT -1 -10 3 OMIT 4 -14 4 OMIT 0 -11 3 OMIT 5 -12 2 OMIT 1 -13 5 OMIT -2 -2 14 OMIT -4 -10 5 OMIT 1 1 1 OMIT 8 -4 9 OMIT -1 -9 2 OMIT -5 -9 6 OMIT 1 -12 3 OMIT -1 -3 14 OMIT -6 3 6 OMIT 1 2 7 OMIT 4 -14 5 OMIT 3 -4 13 OMIT 5 -4 12 OMIT 2 -10 1 OMIT 1 -12 4 OMIT 2 -13 5 OMIT -3 -10 7 OMIT -6 -9 5 OMIT -1 -12 7 OMIT 8 -3 7 OMIT -3 1 3 OMIT -2 6 8 OMIT -5 -7 12 OMIT -6 -9 8 REM REM REM WGHT 0.111100 FVAR 4.35426 S25 5 -0.078217 0.719015 0.111745 11.00000 0.02861 0.04192 = 0.05821 0.02777 0.00015 0.01480 S15 5 0.276535 -0.184928 0.859231 11.00000 0.06880 0.03433 = 0.04725 0.02114 0.02571 0.02321 O27 4 0.246557 0.380441 0.522333 11.00000 0.01852 0.03713 = 0.03183 0.01732 0.01251 0.00962 O30 4 0.792569 0.865084 0.773516 11.00000 0.02694 0.02804 = 0.04313 0.01426 0.00070 0.00922 N18 3 0.371429 0.726691 0.439603 11.00000 0.02391 0.03998 = 0.03218 0.02150 0.01262 0.01857 N8 3 0.474374 0.376607 0.805780 11.00000 0.02247 0.03299 = 0.02637 0.01313 0.00955 0.01244 C9 1 0.424263 0.241123 0.815777 11.00000 0.01885 0.02808 = 0.02356 0.01062 0.00513 0.00904 C19 1 0.265656 0.714401 0.352011 11.00000 0.02248 0.03631 = 0.03137 0.01956 0.01144 0.01839 C1 1 0.467463 0.500017 0.682157 11.00000 0.02681 0.02555 = 0.02639 0.01159 0.01025 0.01445 C7 1 0.417977 0.370348 0.705151 11.00000 0.02066 0.02368 = 0.02837 0.00896 0.00890 0.00883 AFIX 43 H7 2 0.342249 0.279179 0.644204 11.00000 -1.20000 AFIX 0 C17 1 0.330897 0.629410 0.479640 11.00000 0.02567 0.03827 = 0.02612 0.01516 0.00795 0.01806 AFIX 43 H17 2 0.234881 0.555455 0.449375 11.00000 -1.20000 AFIX 0 C4 1 0.566199 0.747621 0.634535 11.00000 0.02832 0.02574 = 0.03179 0.01680 0.01216 0.01424 AFIX 43 H4 2 0.598598 0.831373 0.620911 11.00000 -1.20000 AFIX 0 C6 1 0.378434 0.503894 0.594210 11.00000 0.01652 0.02857 = 0.02462 0.01123 0.01021 0.01011 C2 1 0.607039 0.621993 0.744140 11.00000 0.02633 0.03233 = 0.01836 0.01020 0.00515 0.01580 AFIX 43 H2 2 0.667098 0.621723 0.803421 11.00000 -1.20000 AFIX 0 C5 1 0.426334 0.627278 0.570196 11.00000 0.02707 0.03150 = 0.02612 0.01639 0.01383 0.01791 C10 1 0.415463 0.247221 0.932007 11.00000 0.02828 0.03094 = 0.02602 0.00977 0.01102 0.01606 AFIX 43 H10 2 0.442073 0.337989 0.999849 11.00000 -1.20000 AFIX 0 C13 1 0.347843 -0.019721 0.734761 11.00000 0.03074 0.02305 = 0.03036 0.00942 0.00744 0.01191 AFIX 43 H13 2 0.327357 -0.109181 0.668497 11.00000 -1.20000 AFIX 0 C14 1 0.391421 0.105090 0.716020 11.00000 0.02546 0.03014 = 0.02624 0.01068 0.00843 0.01231 AFIX 43 H14 2 0.398975 0.099240 0.638206 11.00000 -1.20000 AFIX 0 C23 1 0.042591 0.577693 0.188689 11.00000 0.02850 0.02334 = 0.03950 0.01313 0.00390 0.00982 AFIX 43 H23 2 -0.035929 0.486464 0.131006 11.00000 -1.20000 AFIX 0 C22 1 0.053492 0.708196 0.197029 11.00000 0.02200 0.03947 = 0.03005 0.01677 0.01015 0.01707 C20 1 0.281797 0.846705 0.354379 11.00000 0.02227 0.03698 = 0.03470 0.01944 0.00816 0.01222 AFIX 43 H20 2 0.364687 0.936944 0.406638 11.00000 -1.20000 AFIX 0 C3 1 0.656651 0.742359 0.718568 11.00000 0.02331 0.02493 = 0.02815 0.01108 0.00721 0.01272 C21 1 0.176472 0.845880 0.280227 11.00000 0.02795 0.02816 = 0.04243 0.02123 0.01210 0.01274 AFIX 43 H21 2 0.186832 0.935102 0.285314 11.00000 -1.20000 AFIX 0 C12 1 0.333357 -0.017117 0.848512 11.00000 0.02701 0.03484 = 0.02805 0.01566 0.01368 0.01339 C24 1 0.147223 0.580117 0.265218 11.00000 0.02815 0.02739 = 0.03686 0.01645 0.00836 0.01182 AFIX 43 H24 2 0.137757 0.490497 0.258180 11.00000 -1.20000 AFIX 0 C11 1 0.367134 0.118482 0.947474 11.00000 0.03077 0.02797 = 0.02544 0.01103 0.01200 0.01231 AFIX 43 H11 2 0.357319 0.123061 1.024534 11.00000 -1.20000 AFIX 0 C26 1 -0.225688 0.531387 0.040227 11.00000 0.02642 0.04066 = 0.04591 0.01596 0.00104 0.01458 AFIX 137 H26A 2 -0.306054 0.526270 -0.005305 11.00000 -1.50000 H26B 2 -0.250984 0.501361 0.103649 11.00000 -1.50000 H26C 2 -0.199183 0.465817 -0.016052 11.00000 -1.50000 AFIX 0 C31 1 0.898254 0.848139 0.832739 11.00000 0.02437 0.03664 = 0.05277 0.01812 -0.00039 0.01033 AFIX 137 H31A 2 0.899384 0.761781 0.775125 11.00000 -1.50000 H31B 2 0.876356 0.835719 0.904491 11.00000 -1.50000 H31C 2 0.990401 0.935473 0.858601 11.00000 -1.50000 AFIX 0 C16 1 0.284590 -0.131335 1.020557 11.00000 0.05476 0.04902 = 0.05114 0.03645 0.03237 0.02971 AFIX 137 H16A 2 0.263858 -0.214784 1.036910 11.00000 -1.50000 H16B 2 0.215552 -0.100673 1.039102 11.00000 -1.50000 H16C 2 0.378677 -0.049836 1.072087 11.00000 -1.50000 AFIX 0 C28 1 0.133529 0.367135 0.579553 11.00000 0.02449 0.06822 = 0.03832 0.02752 0.01870 0.02057 AFIX 23 H28A 2 0.128868 0.458274 0.608631 11.00000 -1.20000 H28B 2 0.149524 0.348739 0.650293 11.00000 -1.20000 AFIX 0 C29 1 -0.001144 0.239226 0.482086 11.00000 0.02170 0.13470 = 0.05516 0.01733 0.01722 -0.00594 AFIX 137 H29A 2 -0.012484 0.256173 0.410616 11.00000 -1.50000 H29B 2 -0.080767 0.229870 0.514776 11.00000 -1.50000 H29C 2 0.002736 0.148924 0.457842 11.00000 -1.50000 HKLF 4 REM sbl_r_lt_mo_a.res in P-1 REM R1 = 0.0906 for 2378 Fo > 4sig(Fo) and 0.1491 for all 4949 data REM 284 parameters refined using 0 restraints END WGHT 0.1112 0.0000 REM Highest difference peak 0.584, deepest hole -0.673, 1-sigma level 0.120 Q1 1 0.0136 0.8150 0.2221 11.00000 0.05 0.58 Q2 1 -0.0163 0.8590 0.1015 11.00000 0.05 0.58 Q3 1 -0.1175 0.7637 0.0712 11.00000 0.05 0.56 Q4 1 0.1939 -0.2730 0.7672 11.00000 0.05 0.53 Q5 1 0.1043 0.9333 0.2662 11.00000 0.05 0.49 Q6 1 -0.1471 0.6285 0.0191 11.00000 0.05 0.46 Q7 1 0.4376 0.8084 0.4925 11.00000 0.05 0.46 REM The information below was added by Olex2. REM REM R1 = 0.0906 for 2378 Fo > 4sig(Fo) and 0.1491 for all 6499 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.58, deepest hole -0.67 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1491 REM R1_gt = 0.0906 REM wR_ref = 0.2670 REM GOOF = 0.961 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 6499 REM Reflections_gt = 2378 REM Parameters = n/a REM Hole = -0.67 REM Peak = 0.58 REM Flack = n/a ; _cod_data_source_file ao8b02116_si_004.cif _cod_data_source_block sbl_r_lt_mo _cod_original_cell_volume 1168.0(3) _cod_database_code 4515854 _chemical_oxdiff_formula 'C50 H52 N4 O4 S4' _reflns_odcompleteness_completeness 98.39 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C28(H28A,H28B) 2.b Aromatic/amide H refined with riding coordinates: C7(H7), C17(H17), C4(H4), C2(H2), C10(H10), C13(H13), C14(H14), C23(H23), C20(H20), C21(H21), C24(H24), C11(H11) 2.c Idealised Me refined as rotating group: C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C16(H16A,H16B,H16C), C29(H29A,H29B, H29C) ; _olex2_date_sample_data_collection 2018-05-24 _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 2.775 _oxdiff_exptl_absorpt_empirical_full_min 0.332 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn S25 S -0.07822(11) 0.71902(13) 0.11175(12) 0.0433(4) Uani 1 d . S15 S 0.27653(15) -0.18493(14) 0.85923(12) 0.0498(4) Uani 1 d . O27 O 0.2466(2) 0.3804(3) 0.5223(2) 0.0301(7) Uani 1 d . O30 O 0.7926(3) 0.8651(3) 0.7735(3) 0.0360(7) Uani 1 d . N18 N 0.3714(3) 0.7267(4) 0.4396(3) 0.0289(8) Uani 1 d . N8 N 0.4744(3) 0.3766(4) 0.8058(3) 0.0279(8) Uani 1 d . C9 C 0.4243(4) 0.2411(4) 0.8158(4) 0.0252(9) Uani 1 d . C19 C 0.2657(4) 0.7144(5) 0.3520(4) 0.0269(9) Uani 1 d . C1 C 0.4675(4) 0.5000(4) 0.6822(4) 0.0257(9) Uani 1 d . C7 C 0.4180(4) 0.3703(4) 0.7052(4) 0.0261(9) Uani 1 d . H7 H 0.3422 0.2792 0.6442 0.031 Uiso 1 calc R C17 C 0.3309(4) 0.6294(5) 0.4796(4) 0.0290(9) Uani 1 d . H17 H 0.2349 0.5555 0.4494 0.035 Uiso 1 calc R C4 C 0.5662(4) 0.7476(4) 0.6345(4) 0.0268(9) Uani 1 d . H4 H 0.5986 0.8314 0.6209 0.032 Uiso 1 calc R C6 C 0.3784(4) 0.5039(4) 0.5942(3) 0.0238(9) Uani 1 d . C2 C 0.6070(4) 0.6220(4) 0.7441(3) 0.0258(9) Uani 1 d . H2 H 0.6671 0.6217 0.8034 0.031 Uiso 1 calc R C5 C 0.4263(4) 0.6273(4) 0.5702(4) 0.0254(9) Uani 1 d . C10 C 0.4155(4) 0.2472(5) 0.9320(4) 0.0289(9) Uani 1 d . H10 H 0.4421 0.3380 0.9998 0.035 Uiso 1 calc R C13 C 0.3478(4) -0.0197(4) 0.7348(4) 0.0298(9) Uani 1 d . H13 H 0.3274 -0.1092 0.6685 0.036 Uiso 1 calc R C14 C 0.3914(4) 0.1051(4) 0.7160(4) 0.0287(9) Uani 1 d . H14 H 0.3990 0.0992 0.6382 0.034 Uiso 1 calc R C23 C 0.0426(4) 0.5777(4) 0.1887(4) 0.0327(10) Uani 1 d . H23 H -0.0359 0.4865 0.1310 0.039 Uiso 1 calc R C22 C 0.0535(4) 0.7082(5) 0.1970(4) 0.0294(9) Uani 1 d . C20 C 0.2818(4) 0.8467(5) 0.3544(4) 0.0314(10) Uani 1 d . H20 H 0.3647 0.9369 0.4066 0.038 Uiso 1 calc R C3 C 0.6567(4) 0.7424(4) 0.7186(4) 0.0256(9) Uani 1 d . C21 C 0.1765(4) 0.8459(5) 0.2802(4) 0.0315(10) Uani 1 d . H21 H 0.1868 0.9351 0.2853 0.038 Uiso 1 calc R C12 C 0.3334(4) -0.0171(5) 0.8485(4) 0.0300(10) Uani 1 d . C24 C 0.1472(4) 0.5801(5) 0.2652(4) 0.0312(10) Uani 1 d . H24 H 0.1378 0.4905 0.2582 0.037 Uiso 1 calc R C11 C 0.3671(4) 0.1185(4) 0.9475(4) 0.0293(9) Uani 1 d . H11 H 0.3573 0.1231 1.0245 0.035 Uiso 1 calc R C26 C -0.2257(4) 0.5314(5) 0.0402(4) 0.0407(11) Uani 1 d . H26A H -0.3061 0.5263 -0.0053 0.061 Uiso 1 calc GR H26B H -0.2510 0.5014 0.1036 0.061 Uiso 1 calc GR H26C H -0.1992 0.4658 -0.0161 0.061 Uiso 1 calc GR C31 C 0.8983(4) 0.8481(5) 0.8327(4) 0.0417(12) Uani 1 d . H31A H 0.8994 0.7618 0.7751 0.063 Uiso 1 calc GR H31B H 0.8764 0.8357 0.9045 0.063 Uiso 1 calc GR H31C H 0.9904 0.9355 0.8586 0.063 Uiso 1 calc GR C16 C 0.2846(5) -0.1313(5) 1.0206(4) 0.0442(12) Uani 1 d . H16A H 0.2639 -0.2148 1.0369 0.066 Uiso 1 calc GR H16B H 0.2156 -0.1007 1.0391 0.066 Uiso 1 calc GR H16C H 0.3787 -0.0498 1.0721 0.066 Uiso 1 calc GR C28 C 0.1335(4) 0.3671(6) 0.5796(4) 0.0431(12) Uani 1 d . H28A H 0.1289 0.4583 0.6086 0.052 Uiso 1 calc R H28B H 0.1495 0.3487 0.6503 0.052 Uiso 1 calc R C29 C -0.0011(5) 0.2392(8) 0.4821(6) 0.098(3) Uani 1 d . H29A H -0.0125 0.2562 0.4106 0.148 Uiso 1 calc GR H29B H -0.0808 0.2299 0.5148 0.148 Uiso 1 calc GR H29C H 0.0027 0.1489 0.4578 0.148 Uiso 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 S25 0.0286(6) 0.0419(7) 0.0582(8) 0.0278(6) 0.0002(5) 0.0148(5) S15 0.0688(8) 0.0343(7) 0.0473(8) 0.0211(6) 0.0257(7) 0.0232(6) O27 0.0185(12) 0.0371(16) 0.0318(16) 0.0173(13) 0.0125(12) 0.0096(12) O30 0.0269(14) 0.0280(16) 0.0431(18) 0.0143(14) 0.0007(13) 0.0092(12) N18 0.0239(16) 0.040(2) 0.0322(19) 0.0215(17) 0.0126(14) 0.0186(15) N8 0.0225(15) 0.0330(19) 0.0264(18) 0.0131(16) 0.0096(14) 0.0124(14) C9 0.0188(16) 0.028(2) 0.024(2) 0.0106(17) 0.0051(14) 0.0090(15) C19 0.0225(17) 0.036(2) 0.031(2) 0.0196(19) 0.0114(16) 0.0184(17) C1 0.0268(18) 0.026(2) 0.026(2) 0.0116(18) 0.0103(16) 0.0144(16) C7 0.0207(17) 0.0237(19) 0.028(2) 0.0090(17) 0.0089(16) 0.0088(15) C17 0.0257(18) 0.038(2) 0.026(2) 0.0152(19) 0.0079(16) 0.0181(18) C4 0.0283(18) 0.026(2) 0.032(2) 0.0168(18) 0.0122(17) 0.0142(16) C6 0.0165(16) 0.029(2) 0.025(2) 0.0112(17) 0.0102(15) 0.0101(15) C2 0.0263(18) 0.032(2) 0.0184(19) 0.0102(17) 0.0052(15) 0.0158(17) C5 0.0271(18) 0.032(2) 0.026(2) 0.0164(18) 0.0138(16) 0.0179(16) C10 0.0283(18) 0.031(2) 0.026(2) 0.0098(18) 0.0110(16) 0.0161(17) C13 0.0307(19) 0.023(2) 0.030(2) 0.0094(18) 0.0074(17) 0.0119(17) C14 0.0255(18) 0.030(2) 0.026(2) 0.0107(19) 0.0084(16) 0.0123(17) C23 0.0285(19) 0.023(2) 0.039(2) 0.0131(19) 0.0039(18) 0.0098(17) C22 0.0220(17) 0.039(2) 0.030(2) 0.0168(19) 0.0102(16) 0.0171(17) C20 0.0223(18) 0.037(2) 0.035(2) 0.019(2) 0.0082(17) 0.0122(17) C3 0.0233(17) 0.025(2) 0.028(2) 0.0111(17) 0.0072(16) 0.0127(16) C21 0.0279(19) 0.028(2) 0.042(3) 0.021(2) 0.0121(18) 0.0127(17) C12 0.0270(18) 0.035(2) 0.028(2) 0.0157(19) 0.0137(17) 0.0134(17) C24 0.0281(19) 0.027(2) 0.037(2) 0.0164(19) 0.0084(17) 0.0118(17) C11 0.0308(19) 0.028(2) 0.025(2) 0.0110(18) 0.0120(17) 0.0123(17) C26 0.0264(19) 0.041(3) 0.046(3) 0.016(2) 0.0010(19) 0.0146(19) C31 0.024(2) 0.037(3) 0.053(3) 0.018(2) 0.000(2) 0.0103(18) C16 0.055(3) 0.049(3) 0.051(3) 0.036(3) 0.032(2) 0.030(2) C28 0.0245(19) 0.068(3) 0.038(3) 0.028(2) 0.0187(19) 0.021(2) C29 0.022(2) 0.135(6) 0.055(4) 0.017(4) 0.017(2) -0.006(3) 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 15 -5 2 0.0246 -14 2 1 0.1014 0 -14 11 0.1088 -1 14 -11 0.0105 0 -14 3 0.1035 13 -1 -9 0.0187 -5 7 -16 0.0199 -1 -9 -6 0.0773 -1 14 -10 0.0105 0 -11 15 0.0974 9 3 5 0.0070 6 -6 15 0.0492 -9 8 10 0.0666 1 12 1 0.0046 -6 -2 16 0.0756 -1 6 11 0.0239 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C22 S25 C26 102.8(2) C12 S15 C16 103.7(2) C6 O27 C28 115.1(3) C3 O30 C31 116.6(3) C17 N18 C19 117.2(3) C7 N8 C9 118.3(3) C10 C9 N8 117.9(3) C10 C9 C14 119.0(4) C14 C9 N8 122.9(4) C20 C19 N18 117.6(3) C24 C19 N18 124.2(4) C24 C19 C20 118.1(4) C6 C1 C7 120.8(3) C2 C1 C7 120.8(4) C2 C1 C6 118.4(4) N8 C7 C1 122.6(4) N8 C7 H7 118.7 C1 C7 H7 118.7 N18 C17 H17 118.1 N18 C17 C5 123.8(4) C5 C17 H17 118.1 C5 C4 H4 119.9 C3 C4 H4 119.9 C3 C4 C5 120.3(4) O27 C6 C1 120.1(4) O27 C6 C5 118.7(3) C5 C6 C1 121.0(3) C1 C2 H2 119.5 C3 C2 C1 121.0(4) C3 C2 H2 119.5 C4 C5 C17 121.1(4) C6 C5 C17 119.9(3) C6 C5 C4 119.0(4) C9 C10 H10 119.7 C9 C10 C11 120.5(4) C11 C10 H10 119.7 C14 C13 H13 118.7 C14 C13 C12 122.6(4) C12 C13 H13 118.7 C9 C14 H14 120.4 C13 C14 C9 119.2(4) C13 C14 H14 120.4 C22 C23 H23 119.6 C22 C23 C24 120.9(4) C24 C23 H23 119.6 C23 C22 S25 124.8(3) C23 C22 C21 119.2(4) C21 C22 S25 116.0(3) C19 C20 H20 119.4 C21 C20 C19 121.3(4) C21 C20 H20 119.4 O30 C3 C4 115.1(3) O30 C3 C2 124.7(4) C2 C3 C4 120.2(3) C22 C21 H21 120.3 C20 C21 C22 119.3(4) C20 C21 H21 120.3 C13 C12 S15 117.8(3) C13 C12 C11 118.0(4) C11 C12 S15 124.3(3) C19 C24 C23 120.9(4) C19 C24 H24 119.6 C23 C24 H24 119.6 C10 C11 C12 120.6(4) C10 C11 H11 119.7 C12 C11 H11 119.7 S25 C26 H26A 109.5 S25 C26 H26B 109.5 S25 C26 H26C 109.5 H26A C26 H26B 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 O30 C31 H31A 109.5 O30 C31 H31B 109.5 O30 C31 H31C 109.5 H31A C31 H31B 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 S15 C16 H16A 109.5 S15 C16 H16B 109.5 S15 C16 H16C 109.5 H16A C16 H16B 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 O27 C28 H28A 110.4 O27 C28 H28B 110.4 O27 C28 C29 106.5(4) H28A C28 H28B 108.6 C29 C28 H28A 110.4 C29 C28 H28B 110.4 C28 C29 H29A 109.5 C28 C29 H29B 109.5 C28 C29 H29C 109.5 H29A C29 H29B 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S25 C22 1.767(4) S25 C26 1.788(4) S15 C12 1.761(5) S15 C16 1.792(5) O27 C6 1.373(4) O27 C28 1.436(4) O30 C3 1.377(4) O30 C31 1.421(5) N18 C19 1.419(5) N18 C17 1.274(5) N8 C9 1.426(5) N8 C7 1.278(5) C9 C10 1.393(5) C9 C14 1.404(5) C19 C20 1.399(6) C19 C24 1.387(5) C1 C7 1.454(5) C1 C6 1.403(5) C1 C2 1.402(5) C7 H7 0.9300 C17 H17 0.9300 C17 C5 1.458(5) C4 H4 0.9300 C4 C5 1.402(5) C4 C3 1.389(5) C6 C5 1.398(5) C2 H2 0.9300 C2 C3 1.379(6) C10 H10 0.9300 C10 C11 1.393(6) C13 H13 0.9300 C13 C14 1.378(6) C13 C12 1.386(6) C14 H14 0.9300 C23 H23 0.9300 C23 C22 1.373(6) C23 C24 1.389(6) C22 C21 1.411(5) C20 H20 0.9300 C20 C21 1.388(5) C21 H21 0.9300 C12 C11 1.393(6) C24 H24 0.9300 C11 H11 0.9300 C26 H26A 0.9600 C26 H26B 0.9600 C26 H26C 0.9600 C31 H31A 0.9600 C31 H31B 0.9600 C31 H31C 0.9600 C16 H16A 0.9600 C16 H16B 0.9600 C16 H16C 0.9600 C28 H28A 0.9700 C28 H28B 0.9700 C28 C29 1.485(7) C29 H29A 0.9600 C29 H29B 0.9600 C29 H29C 0.9600 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 S25 C22 C21 C20 177.3(3) S15 C12 C11 C10 178.1(3) O27 C6 C5 C17 6.5(5) O27 C6 C5 C4 -173.7(3) N18 C19 C20 C21 -173.8(3) N18 C19 C24 C23 175.1(4) N18 C17 C5 C4 10.3(6) N18 C17 C5 C6 -169.9(4) N8 C9 C10 C11 179.9(3) N8 C9 C14 C13 178.0(3) C9 N8 C7 C1 -175.9(3) C9 C10 C11 C12 3.1(6) C19 N18 C17 C5 -179.7(3) C19 C20 C21 C22 -2.7(6) C1 C6 C5 C17 -179.1(3) C1 C6 C5 C4 0.7(5) C1 C2 C3 O30 -178.9(4) C1 C2 C3 C4 3.0(6) C7 N8 C9 C10 -143.5(4) C7 N8 C9 C14 40.1(5) C7 C1 C6 O27 -4.5(5) C7 C1 C6 C5 -178.9(3) C7 C1 C2 C3 177.1(3) C17 N18 C19 C20 147.8(4) C17 N18 C19 C24 -31.6(5) C6 O27 C28 C29 173.0(5) C6 C1 C7 N8 -158.8(3) C6 C1 C2 C3 -0.7(5) C2 C1 C7 N8 23.4(6) C2 C1 C6 O27 173.2(3) C2 C1 C6 C5 -1.1(5) C5 C4 C3 O30 178.3(3) C5 C4 C3 C2 -3.4(6) C10 C9 C14 C13 1.6(5) C13 C12 C11 C10 -0.7(6) C14 C9 C10 C11 -3.6(5) C14 C13 C12 S15 179.9(3) C14 C13 C12 C11 -1.2(6) C23 C22 C21 C20 -1.8(6) C22 C23 C24 C19 -0.1(6) C20 C19 C24 C23 -4.3(6) C3 C4 C5 C17 -178.7(3) C3 C4 C5 C6 1.5(5) C12 C13 C14 C9 0.8(6) C24 C19 C20 C21 5.7(6) C24 C23 C22 S25 -175.8(3) C24 C23 C22 C21 3.2(6) C26 S25 C22 C23 8.7(4) C26 S25 C22 C21 -170.4(3) C31 O30 C3 C4 -163.7(4) C31 O30 C3 C2 18.1(6) C16 S15 C12 C13 175.9(3) C16 S15 C12 C11 -2.9(4) C28 O27 C6 C1 84.7(4) C28 O27 C6 C5 -100.8(4) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_scale_group_code 0 0 1 69.5243 34.4902 2 0 0 -1 46.9146 24.0391 1 0 0 2 18627.3 825.389 2 0 0 2 21691.9 849.756 3 0 0 -2 21340.9 777.821 1 0 0 3 22961.3 1081.58 3 0 0 3 20859.7 1095.54 2 0 0 -3 24769.1 981.536 1 0 0 4 572.965 192.414 3 0 0 -4 427.585 169.559 1 0 0 4 398.63 192.829 2 0 0 5 1823.07 385.625 3 0 0 5 1803.99 440.525 2 0 0 -5 1877.46 353.605 1 0 0 -6 572.232 251.417 1 0 0 6 498.235 250.913 2 0 0 6 564.667 257.055 3 0 0 7 5628.53 898.909 2 0 0 -7 6739.58 827.148 1 0 0 7 5431.82 749.036 3 0 0 8 103.017 117.624 2 0 0 -8 361.419 257.112 1 0 0 8 75.2764 122.376 3 0 0 -9 3215.57 786.159 1 0 0 -10 353.789 368.807 1 0 0 -11 309.586 272.722 1 0 0 -12 834.959 507.919 1 0 0 -13 5475.6 1360.07 1 0 1 -14 1848.55 987.415 1 0 1 -13 452.251 457.512 1 0 1 -12 927.712 612.573 1 0 1 -11 212.179 637.986 1 0 1 -10 541.547 355.781 1 0 -1 9 1905.58 523.888 3 0 1 -9 3263.43 841.481 1 0 -1 8 16169.3 1446.2 3 0 -1 8 14628.7 1427.88 2 0 -1 7 3068.45 598.983 3 0 -1 7 2934.48 589.099 2 0 1 -7 1681.79 478.513 1 0 1 -6 40.1362 98.0759 1 0 -1 6 -29.4214 101.862 2 0 -1 6 -88.2299 102.376 3 0 -1 5 15521.1 1199.19 3 0 -1 5 13942.2 1003.3 2 0 -1 4 21660 1270.87 3 0 -1 4 16647.6 900.271 2 0 -1 3 15157.4 945.888 3 0 -1 3 11945.8 593.781 2 0 1 -2 18377.6 916.723 1 0 -1 2 10439.7 707.415 3 0 -1 1 2735.25 276.454 3 0 -1 0 31626.6 840.367 1 0 1 0 24606.4 879.71 2 0 -1 -1 138748 1727.2 1 0 1 1 136010 2570.07 2 0 1 2 9006.08 481.771 3 0 1 2 8138.02 739.151 2 0 1 3 21085.1 1379.83 2 0 1 3 21970.4 926.333 3 0 -1 -3 24253.7 1057.77 1 0 -1 -4 492.344 185.932 1 0 1 4 665.136 184.977 3 0 1 4 469.455 216.517 2 0 -1 -5 2260.16 472.8 1 0 1 5 3125.52 449.205 3 0 1 5 3067.45 632.618 2 0 1 6 1508.24 483.618 2 0 1 6 1285.72 310.826 3 0 -1 -6 1260.83 326.64 1 0 1 7 7609.38 1191.68 2 0 -1 -7 6923.89 858.761 1 0 -1 -8 178.019 140.414 1 0 -1 -9 6585.5 987.502 1 0 -1 -10 6473.59 1090.48 1 0 -1 -11 3090.31 867.466 1 0 -1 -12 186.441 188.973 1 0 -1 -13 874.787 517.927 1 0 2 -14 1757.68 1206.61 1 0 2 -12 -241.833 267.727 1 0 2 -11 -142.171 250.454 1 0 2 -10 -4.91958 32.9397 1 0 -2 10 -30.356 59.9484 3 0 -2 9 1230.59 450.916 3 0 2 -9 40.6601 128.301 1 0 -2 9 1044.07 400.104 2 0 -2 8 8603.25 1120.77 3 0 -2 8 9092.43 975.197 2 0 -2 7 7808.03 831.362 2 0 -2 7 8110 1015.81 3 0 -2 6 8198.47 717.569 2 0 -2 6 8649.08 1001.67 3 0 -2 5 1162.13 372.031 3 0 -2 5 982.756 195.916 2 0 -2 4 10307.8 932.957 3 0 -2 4 9072.17 478.025 2 0 -2 3 35896.5 1607.39 3 0 -2 2 26612.5 1203.95 3 0 -2 1 53006.4 1458.33 3 0 -2 0 104317 2216.65 1 0 -2 0 94367.6 1774.82 3 0 2 1 60497 2130.31 2 0 -2 -1 46309.6 1384.97 1 0 -2 -2 25062.2 1076.81 1 0 2 2 35991 1864.1 2 0 2 3 9465.47 1051.22 2 0 -2 -3 8626.98 685.985 1 0 2 3 6560.26 400.576 3 0 -2 -4 86315.2 2420.27 1 0 2 4 83765.1 1727.49 3 0 2 4 86274.9 3486.55 2 0 2 5 9939.16 683.588 3 0 2 5 10957.7 1369.09 2 0 -2 -5 9962.3 932.861 1 0 -2 -6 512.42 263.122 1 0 -2 -7 102.827 111.995 1 0 -2 -8 3.99657 127.585 1 0 -2 -9 1552.15 481.114 1 0 -2 -10 -43.6077 135.268 1 0 -2 -11 4154.66 933.042 1 0 -2 -12 2757.53 912.961 1 0 3 -15 -181.782 455.352 1 0 3 -14 -34.9035 354.708 1 0 3 -13 -432.04 352.856 1 0 3 -12 1047.15 648.026 1 0 -3 12 1841.97 635.818 3 0 -3 11 220.067 197.092 3 0 3 -11 -3.12822 128.045 1 0 3 -10 8594.13 1368 1 0 -3 10 13918.2 1585.5 3 0 3 -9 -12.1472 136.89 1 0 -3 9 184.432 169.02 3 0 3 -8 10711.2 1522.48 1 0 -3 8 9422.58 1189.04 3 0 -3 8 8768.98 837.669 2 0 -3 7 10015.5 1202.92 3 0 -3 7 10769.2 791.015 2 0 -3 6 1982.63 265.229 2 0 -3 6 2066.88 548.33 3 0 -3 5 10299.8 1047.8 3 0 -3 5 8158.51 435.571 2 0 -3 4 347.978 68.4217 2 0 -3 4 178.181 150.937 3 0 -3 3 2048.95 401.243 3 0 -3 2 25438.2 1302.32 3 0 -3 1 38192.5 1455.54 3 0 -3 0 6709.97 569.437 3 0 -3 0 4991.25 619.68 1 0 -3 -1 12260.6 897.376 1 0 -3 -1 12789.2 644.683 3 0 -3 -2 6682.5 618.594 1 0 -3 -3 17365.4 1026.41 1 0 -3 -4 6200.79 709.543 1 0 -3 -5 -0.76524 66.3915 1 0 -3 -6 2015.83 478.885 1 0 -3 -7 540.182 396.736 1 0 -3 -8 1225.63 421.878 1 0 -3 -9 1111.73 582.896 1 0 -3 -10 161.353 237.192 1 0 -3 -11 7178.79 1216.71 1 0 4 -15 42.3772 319.299 1 0 4 -14 93.0985 412.101 1 0 -4 13 565.76 349.862 3 0 4 -13 220.464 474.573 1 0 -4 12 641.711 369.239 3 0 4 -12 152.568 308.08 1 0 4 -11 407.763 635.588 1 0 -4 11 14.2501 65.3927 3 0 -4 10 3298.81 794.178 3 0 4 -10 129.959 227.889 1 0 -4 9 109.1 202.572 3 0 4 -9 -118.123 193.268 1 0 -4 8 1104.69 400.055 3 0 -4 7 2371.85 580.87 3 0 -4 7 2134.02 256.591 2 0 -4 6 3732.4 260.18 2 0 -4 6 4588.89 782.122 3 0 -4 5 3222.94 604.312 3 0 -4 5 3497.22 220.342 2 0 -4 4 28437.7 1758.99 3 0 -4 3 11856.8 1035.93 3 0 -4 2 7052.4 790.379 3 0 -4 1 413.199 262.446 1 0 -4 1 767.008 225.557 3 0 -4 0 2120.82 362.009 3 0 -4 0 1088.13 447.346 1 0 -4 -1 21034.8 1301.21 1 0 -4 -1 17975.3 922.538 3 0 -4 -2 12915.7 992.678 1 0 -4 -3 10245 915.576 1 0 -4 -4 28848.8 1608.7 1 0 -4 -5 8474.71 978.765 1 0 -4 -6 2953.34 715.977 1 0 -4 -7 46.8647 188.26 1 0 -4 -8 25.9796 63.6292 1 0 -4 -9 92.6627 155.531 1 0 -4 -10 563.275 383.042 1 0 5 -15 12.5808 325.731 1 0 5 -14 -61.3187 446.23 1 0 -5 14 479.995 398.336 3 0 -5 13 476.455 345.891 3 0 -5 12 357.039 285.928 3 0 -5 11 2707.92 762.255 3 0 -5 10 12376.2 1582 3 0 -5 9 2624.72 709.17 3 0 -5 8 2859.31 706.819 3 0 -5 7 8079.46 1165.02 3 0 -5 6 1552.39 157.587 2 0 -5 6 1409.24 471.997 3 0 -5 5 -9.9403 141.5 3 0 -5 5 51.9525 32.4545 2 0 -5 4 19771.8 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655.971 3 7 -9 8 821.969 526.321 3 7 -9 9 8621.69 1727.3 3 7 -9 10 7078.33 1620.43 3 7 -9 11 3940.25 1212.19 3 7 -9 12 964.664 632.387 3 -7 8 8 334.343 240.316 2 -7 8 7 587.693 404.149 2 -7 8 6 306.528 390.816 2 -7 8 5 4401.62 1204.81 2 -7 8 4 2511.48 834.684 2 -7 8 3 3807.33 979.643 2 -7 8 2 804.522 452.933 2 7 -8 -2 716.561 578.352 3 7 -8 -1 6474.17 1529.69 3 -7 8 1 5267.2 921.411 2 7 -8 0 2830.48 933.126 3 -7 8 0 1891.54 487.09 2 -7 8 -1 585.02 266.532 2 7 -8 1 533.546 470.085 3 -7 8 -2 27947.4 1807.78 2 7 -8 2 29358.6 3107.75 3 -7 8 -3 15258 1296.83 2 7 -8 3 13671.7 2091.35 3 7 -8 4 2656.7 887.358 3 7 -8 5 1825.47 723.251 3 7 -8 6 2455.59 879.859 3 7 -8 7 4023.87 1132.19 3 7 -8 8 5197.87 1302.16 3 7 -8 9 916.434 561.726 3 7 -8 10 3445.92 1112.22 3 -7 8 -11 526.231 683.98 1 7 -8 11 1055.05 588.011 3 -7 8 -12 323.006 562.933 1 -7 7 9 1469.82 822.306 2 -7 7 8 -112.825 273.186 2 -7 7 7 2819.41 1017.47 2 -7 7 6 3444.97 1048.83 2 -7 7 5 118.738 281.676 2 -7 7 4 1927.88 659.808 2 -7 7 3 139.425 220.342 2 -7 7 2 226.296 192.694 2 -7 7 1 2804.81 658.784 2 7 -7 -1 4078.15 1196.26 3 -7 7 0 3992.64 722.854 2 7 -7 0 3738.83 1110.77 3 -7 7 -1 3679.53 698.398 2 7 -7 1 3621.18 1048.51 3 -7 7 -2 5712.69 811.467 2 7 -7 2 4653.97 1214.79 3 -7 7 -3 21766.4 1616.15 2 7 -7 3 14732.7 2093.82 3 -7 7 -4 1442.59 343.47 2 7 -7 4 1149.29 582.362 3 7 -7 5 907.382 517.993 3 7 -7 6 967.245 560.079 3 7 -7 7 608.499 441.566 3 -7 7 -7 -7.88473 381.072 1 7 -7 8 6222.09 1376.2 3 -7 7 -8 159.735 83.4296 1 -7 7 -9 80.4368 243.12 1 7 -7 9 809.77 501.364 3 7 -7 10 1370.25 698.884 3 -7 7 -10 86.1858 171.734 1 -7 7 -11 -88.3961 192.818 1 -7 7 -12 -23.3303 260.198 1 -7 6 10 168.472 284.693 2 -7 6 9 -320.896 432.583 2 -7 6 8 -27.5427 185.168 2 -7 6 7 742.355 507.82 2 -7 6 6 122.312 194.989 2 -7 6 5 1628.36 566.259 2 -7 6 4 2446.85 604.49 2 -7 6 3 609.355 324.581 2 -7 6 2 -1.17779 137.147 2 -7 6 1 7404.25 1033.95 2 7 -6 -1 7082.79 1548.9 3 7 -6 0 -62.4585 230.579 3 -7 6 0 -6.11625 36.6167 2 -7 6 -1 29261.7 1899.8 2 7 -6 1 23326.6 2604.96 3 7 -6 2 1342.09 654.966 3 -7 6 -2 971.607 303.32 2 -7 6 -3 8955.11 856.674 2 7 -6 3 8340.6 1545.69 3 -7 6 -4 13071.7 936.602 2 7 -6 4 14319.2 2021.23 3 -7 6 -5 2845.24 427.281 2 7 -6 5 3120.12 941.836 3 7 -6 6 1567.93 661.741 3 -7 6 -6 1835.18 894.152 1 7 -6 7 9986.93 1716.99 3 -7 6 -7 18.5186 91.0303 1 7 -6 8 428.584 372.126 3 -7 6 -8 58.1537 142.971 1 7 -6 9 2894.2 951.957 3 -7 6 -9 87.8281 210.038 1 -7 6 -10 131.88 231.709 1 -7 6 -11 165.323 214.073 1 -7 6 -12 35.5344 157.603 1 -7 5 11 1851.08 865.903 2 -7 5 10 445.778 354.995 2 -7 5 9 -50.1939 246.528 2 -7 5 8 -18.5505 177.744 2 -7 5 7 9397.08 1548.21 2 -7 5 6 6583.24 1042.32 2 -7 5 5 3914.49 913.038 2 -7 5 4 235.388 289.756 2 -7 5 3 445.107 288.619 2 -7 5 2 404.24 190.317 2 -7 5 1 9064.84 1119.99 2 7 -5 -1 7459.46 1525.6 3 -7 5 0 36511.2 1929.92 2 7 -5 0 33508.8 3207.55 3 7 -5 1 177.295 297.535 3 -7 5 -1 140.969 128.101 2 -7 5 -2 1664.28 352.01 2 7 -5 2 1840.84 715.318 3 7 -5 3 120.934 219.545 3 -7 5 -3 -4.88089 66.0949 1 -7 5 -3 11.9638 29.9012 2 7 -5 4 -81.9265 92.2128 3 -7 5 -4 6.67489 90.3948 1 -7 5 -4 54.0134 98.4849 2 -7 5 -5 3208.42 479.469 2 7 -5 5 4137.93 1059.61 3 -7 5 -5 4361.78 815.9 1 7 -5 6 578.348 412.318 3 7 -5 7 45.3323 161.938 3 -7 5 -7 -13.7057 112.829 1 7 -5 8 -231.755 262.689 3 -7 5 -8 103.504 142.227 1 -7 5 -9 139.761 143.092 1 -7 5 -10 39.1521 55.3868 1 -7 4 12 -140.834 303.205 2 -7 4 11 -148.31 102.014 2 -7 4 10 -98.4941 190.886 2 -7 4 9 185.152 290.093 2 -7 4 8 428.083 310.8 2 -7 4 7 19715.8 1765.98 2 -7 4 6 9796.28 1350.34 2 -7 4 5 229.462 166.675 2 -7 4 4 610.646 288.595 2 -7 4 3 267.255 77.1605 2 -7 4 2 4392.74 735.068 2 -7 4 1 1547.64 406.832 2 -7 4 0 4588.63 625.315 2 7 -4 0 3898.69 1085.55 3 7 -4 1 1159.38 594.052 3 -7 4 -1 976.989 274.133 2 -7 4 -1 1541.79 533.606 1 -7 4 -2 5705.7 675.2 2 7 -4 2 6533.31 1349.61 3 -7 4 -2 7584.86 1033.51 1 7 -4 3 -7.73529 160.273 3 -7 4 -3 5.28168 56.2872 2 -7 4 -3 3.6174 62.9068 1 -7 4 -4 4582.18 592.891 2 7 -4 4 5365.99 1209.06 3 7 -4 5 12129.1 1833.03 3 -7 4 -5 14696.6 1514.51 1 7 -4 6 -26.1344 34.8118 3 -7 4 -6 9.80972 8.74812 2 -7 4 -6 -13.9081 81.9385 1 7 -4 7 13247.4 1944.65 3 -7 4 -7 3767.59 1246 1 -7 4 -8 10709.3 1563.28 1 -7 4 -9 87.5176 520.151 1 -7 4 -10 248.77 441.61 1 -7 4 -11 2009.86 968.245 1 -7 3 13 651.269 492.212 2 -7 3 12 79.9468 157.892 2 -7 3 11 -77.4994 153.193 2 -7 3 10 4854.75 1132.24 2 -7 3 9 1490.71 571.438 2 -7 3 8 13963.9 1515.08 2 -7 3 7 4998.96 947.298 2 -7 3 6 18967.4 1786.78 2 -7 3 5 3711.17 772.657 2 -7 3 4 192.659 163.369 2 -7 3 3 8957.34 1017.9 2 -7 3 2 -5.15394 71.4655 2 -7 3 1 863.034 273.163 2 -7 3 0 23542.1 1432.46 2 -7 3 0 37451.4 1536.66 1 7 -3 1 24.5323 234.501 3 -7 3 -1 24.1239 44.2437 2 -7 3 -1 45.7542 71.3371 1 7 -3 2 701.17 460.525 3 -7 3 -2 492.226 215.658 2 -7 3 -2 706.631 231.402 1 -7 3 -3 55.479 82.7338 1 7 -3 3 24.0718 138.661 3 -7 3 -3 4.54378 13.0038 2 -7 3 -4 110.988 160.027 1 7 -3 4 30.0406 144.535 3 -7 3 -4 178.603 108.355 2 7 -3 5 15505.9 2047.16 3 -7 3 -5 18513.2 1780.75 1 -7 3 -6 184.461 208.695 1 -7 3 -7 62.7262 156.849 1 -7 3 -8 -18.0522 29.0892 1 -7 3 -9 66.9966 138.094 1 -7 3 -10 55.9994 152.133 1 -7 3 -11 12281.3 1942 1 -7 2 13 360.28 390.943 2 -7 2 12 1856.06 757.437 2 -7 2 11 306.408 284.382 2 -7 2 10 1427.07 537.599 2 -7 2 9 1863.75 641.702 2 -7 2 8 569.471 262.649 2 -7 2 7 347.311 224.163 2 -7 2 6 1804.85 556.006 2 -7 2 5 528.139 301.794 2 -7 2 4 665.914 277.931 2 -7 2 3 3044.19 570.091 2 -7 2 2 143.987 132.153 2 -7 2 1 1844.79 223.655 1 -7 2 1 2002.31 434.193 2 -7 2 0 277.381 105.032 1 -7 2 0 314.743 174.468 2 -7 2 -1 92.4975 77.984 1 -7 2 -1 -1.28907 28.6495 2 -7 2 -2 4360.98 521.76 1 -7 2 -2 3265.43 495.56 2 -7 2 -3 8728.42 809.954 1 -7 2 -3 7733.51 791.919 2 -7 2 -4 7076.52 781.554 1 7 -2 4 9534.11 1608.57 3 -7 2 -5 8351.3 933.976 1 -7 2 -6 10849.4 1187.82 1 -7 2 -7 36.8443 59.306 1 -7 2 -8 9753.21 1387.73 1 -7 2 -9 4985.66 1143.79 1 -7 2 -10 323.098 342.99 1 -7 1 12 190.697 228.675 2 -7 1 12 555.614 552.332 3 -7 1 11 953.676 439.985 2 -7 1 10 291.276 260.909 2 -7 1 9 45.2051 167.376 2 -7 1 8 1219 484.495 2 -7 1 7 219.336 143.133 2 -7 1 6 25332.6 1921.02 2 -7 1 5 7678 961.845 2 -7 1 4 781.135 290.82 2 -7 1 3 29607.7 1678.32 2 -7 1 2 1723.07 424.784 2 -7 1 2 1301.59 200.147 1 -7 1 1 301.371 109.545 1 -7 1 1 321.535 176.132 2 -7 1 0 4937.54 517.523 1 -7 1 0 5369.57 695.625 2 -7 1 -1 337.718 150.813 1 -7 1 -1 188.808 127.397 2 -7 1 -2 13663.8 1009.94 1 -7 1 -2 11548.9 1025.94 2 -7 1 -3 23574.4 1409.75 1 -7 1 -4 16795.6 1279.11 1 -7 1 -5 11.7553 76.8794 1 -7 1 -6 117.129 178.875 1 -7 1 -7 640.197 301.457 1 -7 1 -8 140.779 146.338 1 -7 1 -9 2133.18 676.892 1 -7 0 13 50.0603 41.7419 3 -7 0 12 340.067 379.865 3 -7 0 11 3390.75 752.127 2 -7 0 10 5003.61 953.418 2 -7 0 9 472.444 300.499 2 -7 0 8 2151.73 632.661 2 -7 0 7 558.549 288.831 2 -7 0 6 491.527 270.826 2 -7 0 5 5963.22 834.145 2 -7 0 4 1931.58 443.668 2 -7 0 3 6676.04 816.158 2 -7 0 2 426.293 220.742 2 -7 0 2 406.666 133.747 1 -7 0 1 634.75 176.763 1 -7 0 1 688.627 258.033 2 -7 0 0 210.903 137.455 1 -7 0 0 233.5 128.2 2 -7 0 -1 7683.23 773.078 1 -7 0 -1 6453.01 795.086 2 -7 0 -2 -158.097 116.786 1 -7 0 -3 223.948 206.8 1 -7 0 -4 57.8196 169.071 1 -7 0 -5 98.54 247.637 1 -7 0 -6 2896.52 643.108 1 -7 0 -7 420.749 255.946 1 -7 0 -8 61.8652 119.027 1 -7 -1 14 649.994 577.971 3 -7 -1 13 1942.21 960.711 3 -7 -1 12 150.771 317.403 3 -7 -1 11 -42.4934 103.664 2 -7 -1 11 489.447 553.298 3 -7 -1 10 8302.85 1227.29 2 -7 -1 9 41.7086 110.407 2 -7 -1 8 221.701 193.446 2 -7 -1 7 2733.29 603.699 2 -7 -1 6 861.255 313.715 2 -7 -1 5 4513.71 680.137 2 -7 -1 4 83.1348 32.6067 2 -7 -1 3 19.3887 67.4513 1 -7 -1 3 -38.5664 104.397 2 -7 -1 2 8374.93 922.505 2 -7 -1 2 8515.95 724.283 1 -7 -1 1 1198.65 263.186 1 -7 -1 1 1288.21 363.296 2 -7 -1 0 2730.61 440.808 1 -7 -1 0 2454.89 508.905 2 -7 -1 -1 178.941 105.557 1 -7 -1 -2 44.1255 68.6923 1 -7 -1 -3 5424.29 785.219 1 -7 -1 -4 161.216 208.538 1 -7 -1 -5 9.03832 27.0599 1 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9740.37 1155.19 1 -8 3 -5 2057.5 431.132 2 -8 3 -5 1655.24 620.575 1 -8 3 -6 125.588 175.148 1 -8 3 -6 333.864 162.405 2 -8 3 -7 1092.43 470.248 1 -8 3 -8 957.365 854.821 1 -8 3 -9 537.474 330.063 1 -8 3 -10 19.4929 71.5864 1 -8 2 13 1744.4 802.348 2 -8 2 12 1738.8 730.227 2 -8 2 11 721.715 409.326 2 -8 2 10 1400.07 521.48 2 -8 2 9 19.157 135.92 2 -8 2 8 612.701 328.422 2 -8 2 7 185.913 217.901 2 -8 2 6 4636.01 960.866 2 -8 2 5 1937.48 522.547 2 -8 2 4 189.696 143.122 2 -8 2 3 6300.12 828.664 2 -8 2 2 2081.37 458.117 2 -8 2 1 11327.3 1091.55 2 -8 2 0 869.59 288.42 2 -8 2 -1 44.4312 82.2324 1 -8 2 -1 199.93 113.444 2 -8 2 -2 5902.45 650.081 1 -8 2 -2 4706.58 659.928 2 -8 2 -3 2991.35 491.445 1 -8 2 -3 2511.56 487.63 2 -8 2 -4 4510.79 655.184 1 -8 2 -4 2966.31 543.887 2 -8 2 -5 645.076 262.959 1 -8 2 -6 2833.29 638.957 1 -8 2 -7 1965.11 565.465 1 -8 2 -8 893.78 538.293 1 -8 2 -9 -258.067 253.037 1 -8 1 13 127.116 388.823 3 -8 1 12 137.267 221.687 2 -8 1 11 522.017 327.644 2 -8 1 10 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-4 5 2028.95 613.942 2 -10 -4 4 -28.0305 93.2528 2 -10 -4 3 150.998 151.265 2 -10 -5 8 -82.3769 201.051 3 -10 -5 7 2694.65 733.598 2 -10 -5 6 1329.16 522.73 2 11 -13 0 1655.07 1131.98 3 -11 12 2 223.79 291.803 2 11 -12 0 -162.829 444.387 3 11 -12 1 63.8847 227.448 3 11 -12 2 2495.52 1262.74 3 11 -12 3 19.2456 108.098 3 11 -12 4 3343.26 1427.8 3 11 -12 5 1054.41 745.831 3 -11 11 3 138.9 191.125 2 -11 11 2 902.763 552.648 2 -11 11 1 601.621 389.224 2 11 -11 0 2731.34 1326.68 3 11 -11 1 -172.914 446.298 3 11 -11 2 3115.54 1407.73 3 11 -11 3 4293.64 1616.82 3 11 -11 4 1293.3 856.38 3 11 -11 5 740.628 698.266 3 11 -11 6 1130.86 811.667 3 11 -11 7 482.242 509.33 3 -11 10 4 89.4934 145.342 2 -11 10 3 21.7621 79.3924 2 -11 10 2 375.452 272.245 2 -11 10 1 155.93 242.07 2 -11 10 0 1209.88 511.674 2 11 -10 0 2555.24 1279.24 3 11 -10 1 4088.32 1575.89 3 11 -10 2 -128.537 253.756 3 11 -10 3 186.944 282.372 3 11 -10 4 2796.33 1261.99 3 11 -10 5 5337.66 1724.43 3 11 -10 6 593.874 622.129 3 11 -10 7 -64.3683 292.613 3 11 -10 8 145.118 318.646 3 -11 9 5 563.987 438.123 2 -11 9 4 118.107 199.975 2 -11 9 3 2596.7 764.433 2 -11 9 2 485.032 343.759 2 -11 9 1 703.822 382.483 2 -11 9 0 2546.62 728.065 2 11 -9 1 161.106 468.769 3 -11 9 -1 181.367 194.456 2 11 -9 2 397.818 465.571 3 11 -9 3 487.734 680.701 3 11 -9 4 8268.24 2149.1 3 11 -9 5 3277.26 1321.47 3 11 -9 6 4493.96 1557.1 3 11 -9 7 1705.15 1008.06 3 11 -9 8 610.978 597.653 3 11 -9 9 187.679 327.931 3 -11 8 6 52.523 87.0521 2 -11 8 5 2374.7 754.942 2 -11 8 4 834.74 420.046 2 -11 8 3 1626 711.293 2 -11 8 2 671.495 398.934 2 -11 8 1 1337.94 508.867 2 -11 8 0 605.43 349.703 2 11 -8 1 1512.81 916.622 3 -11 8 -1 1765.1 602.656 2 -11 8 -2 3301.11 728.842 2 11 -8 2 3607.95 1466.51 3 11 -8 3 394.716 615.448 3 11 -8 4 401.003 491.096 3 11 -8 5 907.003 652.077 3 11 -8 6 3323.46 1332.86 3 11 -8 7 226.215 216.395 3 11 -8 8 -64.6195 188.596 3 -11 7 7 151.45 179.13 2 -11 7 6 107.606 165.615 2 -11 7 5 2445.32 774.595 2 -11 7 4 157.701 185.523 2 -11 7 3 600.608 364.24 2 -11 7 2 2110.13 694.948 2 -11 7 1 79.6742 153.109 2 -11 7 0 5993.29 1035.62 2 -11 7 -1 1301.8 450.638 2 11 -7 2 958.958 762.358 3 -11 7 -2 495.202 261.868 2 11 -7 3 -307.946 459.029 3 -11 7 -3 -45.3476 62.4322 2 11 -7 4 -30.6108 283.496 3 11 -7 5 588.718 632.372 3 11 -7 6 141.792 291.519 3 -11 6 8 -32.4097 124.076 2 -11 6 7 184.312 167.041 2 -11 6 6 63.1853 33.3747 2 -11 6 5 70.8256 129.568 2 -11 6 4 254.513 244.929 2 -11 6 3 8717.57 1514.7 2 -11 6 2 1078.35 450.858 2 -11 6 1 147.748 89.0847 2 -11 6 0 3966.76 781.953 2 -11 6 -1 1513.82 461.219 2 -11 6 -2 18.5615 50.7422 2 -11 6 -3 2827.42 560.114 2 11 -6 3 4036.37 1469.43 3 11 -6 4 777.37 610.281 3 -11 6 -4 336.913 183.523 2 11 -6 5 11.5711 205.523 3 -11 5 9 -12.8061 126.164 2 -11 5 8 2060.78 755.157 2 -11 5 7 138.678 165.473 2 -11 5 6 228.769 224.789 2 -11 5 5 660.15 434.244 2 -11 5 4 -116.796 200.84 2 -11 5 3 40.9155 107.624 2 -11 5 2 1994.51 580.135 2 -11 5 1 926.676 397.091 2 -11 5 0 11852.5 1297.95 2 -11 5 -1 67.6973 71.2621 2 -11 5 -2 1978.07 490.303 2 -11 5 -3 259.828 168.132 2 -11 5 -4 1754.4 470.33 2 -11 5 -5 709.092 293.939 2 -11 4 9 134.801 228.306 2 -11 4 8 746.31 465.614 2 -11 4 7 1067.89 532.404 2 -11 4 6 800.619 456.476 2 -11 4 5 1882.57 678.654 2 -11 4 4 188.086 132.006 2 -11 4 3 875.688 384.735 2 -11 4 2 8923.23 1198.54 2 -11 4 1 3354.35 684.279 2 -11 4 0 1157.41 391.859 2 -11 4 -1 7628.5 1026.68 2 -11 4 -2 8597.34 1084.4 2 -11 4 -3 1818.77 482.522 2 -11 4 -4 176.433 143.505 2 -11 4 -5 259.277 241.377 2 -11 3 10 -82.9599 265.364 2 -11 3 9 -83.2423 210.86 2 -11 3 8 1435.7 618.032 2 -11 3 7 2164.16 793.741 2 -11 3 6 7579.38 1339.84 2 -11 3 5 60.1557 126.447 2 -11 3 4 313.916 254.065 2 -11 3 3 -147.851 188.28 2 -11 3 2 128.445 68.9953 2 -11 3 1 1273.64 423.064 2 -11 3 0 1610.36 467.54 2 -11 3 -1 1130.88 384.627 2 -11 3 -2 137.808 146.207 2 -11 3 -3 329.846 217.482 2 -11 3 -4 546.957 285.457 2 -11 3 -5 672.56 312.155 2 -11 3 -6 428.581 244 2 -11 2 10 64.579 209.676 2 -11 2 9 -54.5599 155.991 2 -11 2 8 286.194 317.78 2 -11 2 7 -3.44375 137 2 -11 2 6 114.965 121.49 2 -11 2 5 98.5171 122.259 2 -11 2 4 1744.06 549.955 2 -11 2 3 660.422 311.425 2 -11 2 2 3115.05 681.523 2 -11 2 1 87.2 117.342 2 -11 2 0 1345.52 454.125 2 -11 2 -1 -34.4874 102.43 2 -11 2 -2 527.817 274.128 2 -11 2 -3 1942.32 543.553 2 -11 2 -4 84.4112 92.2349 2 -11 2 -5 524.31 276.438 2 -11 1 11 251.473 234.359 2 -11 1 10 81.5301 129.975 2 -11 1 9 54.8147 160.657 2 -11 1 8 534.598 373.444 2 -11 1 7 199.4 185.626 2 -11 1 6 117.113 157.309 2 -11 1 5 32.862 46.2216 2 -11 1 4 5410.16 894.021 2 -11 1 3 2.7388 57.8867 2 -11 1 2 1413.45 483.918 2 -11 1 1 136.211 129.191 2 -11 1 0 244.345 180.11 2 -11 1 -1 397.175 267.752 2 -11 1 -2 140.999 139.056 2 -11 1 -3 46.5924 102.879 2 -11 1 -4 1391.44 440.549 2 -11 0 11 584.681 421.865 2 -11 0 10 215.769 342.386 2 -11 0 9 2305.62 791.112 2 -11 0 8 244.587 187.925 2 -11 0 7 61.9963 190.838 2 -11 0 6 56.9282 34.7073 2 -11 0 5 98.5648 120.384 2 -11 0 4 3620.15 770.638 2 -11 0 3 1011.21 416.417 2 -11 0 2 2194.81 613.31 2 -11 0 1 168.085 126.862 2 -11 0 0 718.921 358.721 2 -11 0 -1 400.285 293.517 2 -11 0 -2 1230.3 446.327 2 -11 -1 10 425.266 333.101 2 -11 -1 9 1264.53 537.471 2 -11 -1 8 1148.26 478.765 2 -11 -1 7 1087.7 474.163 2 -11 -1 6 819.345 377.405 2 -11 -1 5 1319.13 488.064 2 -11 -1 4 1870.21 578.309 2 -11 -1 3 345.029 245.791 2 -11 -1 2 1037.47 442.556 2 -11 -1 1 936.275 392.306 2 -11 -1 0 3032.23 752.372 2 -11 -2 10 105.837 192.716 2 -11 -2 9 1755.33 624.465 2 -11 -2 8 557.39 357.25 2 -11 -2 7 852.428 385.447 2 -11 -2 6 474.719 311.225 2 -11 -2 5 437.32 295.516 2 -11 -2 4 39.2825 139.351 2 -11 -2 3 -82.1992 138.681 2 -11 -2 2 82.0839 122.475 2 -11 -3 9 445.457 308.04 2 -11 -3 8 521.11 316.167 2 -11 -3 7 3804.83 815.534 2 -11 -3 6 2646.09 736.43 2 -11 -3 5 265.567 230.644 2 -12 11 2 97.7409 198.415 2 -12 11 1 115.26 145.213 2 12 -11 1 -199.88 327.861 3 12 -11 2 1088.44 993.632 3 12 -11 3 473.363 621.563 3 12 -11 4 996.517 908.215 3 -12 10 3 603.25 393.591 2 -12 10 2 300.847 217.626 2 -12 10 1 411.026 309.938 2 -12 10 0 117.769 83.3596 2 12 -10 1 3353.57 1531.65 3 12 -10 2 2656.42 1367.35 3 12 -10 3 -200.799 347.358 3 12 -10 4 -85.2875 308.791 3 12 -10 5 228.409 368.144 3 12 -10 6 1316.68 868.034 3 -12 9 4 2342.97 760.444 2 -12 9 3 527.033 379.32 2 -12 9 2 -41.8772 106.238 2 -12 9 1 601.115 372.234 2 -12 9 0 891.381 437.851 2 -12 9 -1 -51.4451 67.979 2 12 -9 2 553.014 520.235 3 12 -9 3 3152.59 1415.38 3 12 -9 4 54.795 269.923 3 12 -9 5 -157.602 439.446 3 12 -9 6 249.267 451.369 3 12 -9 7 -177.021 334.191 3 -12 8 5 1066.46 584.98 2 -12 8 4 1950.32 708.934 2 -12 8 3 769.518 465.864 2 -12 8 2 172.853 241.625 2 -12 8 1 1011.19 494.822 2 -12 8 0 326.645 246.86 2 -12 8 -1 981.559 446.595 2 12 -8 2 1390 958.727 3 -12 8 -2 348.363 222.457 2 12 -8 3 4367.75 1744.53 3 12 -8 4 -19.0355 223.087 3 12 -8 5 53.0832 304.304 3 12 -8 6 3600.04 1535.51 3 12 -8 7 2151.47 1162.62 3 -12 7 6 1538.52 645.846 2 -12 7 5 566.062 379.095 2 -12 7 4 398.419 294.93 2 -12 7 3 425.787 290.96 2 -12 7 2 1101.75 565.795 2 -12 7 1 150.518 177.282 2 -12 7 0 80.7547 79.0813 2 -12 7 -1 85.5798 128.228 2 -12 7 -2 39.8633 119.321 2 -12 7 -3 760.69 333.746 2 12 -7 4 3016.32 1446.16 3 12 -7 5 200.827 363.654 3 -12 6 6 1210.61 632.163 2 -12 6 5 390.207 356.638 2 -12 6 4 -75.8879 167.867 2 -12 6 3 -16.7079 187.204 2 -12 6 2 7.21392 104.336 2 -12 6 1 62.8874 155.642 2 -12 6 0 2715.48 679.868 2 -12 6 -1 26.2691 90.5423 2 -12 6 -2 1353.6 425.441 2 -12 6 -3 1582.33 435.765 2 -12 6 -4 87.6394 79.4002 2 -12 5 7 942.486 540.066 2 -12 5 6 4265.23 1043.02 2 -12 5 5 -68.6077 228.241 2 -12 5 4 651.612 424.273 2 -12 5 3 2147.32 641.159 2 -12 5 2 161.915 152.367 2 -12 5 1 12166.7 1456.17 2 -12 5 0 3251.65 695.335 2 -12 5 -1 155.272 125.713 2 -12 5 -2 2007.08 528.625 2 -12 5 -3 386.478 230.841 2 -12 5 -4 3165.84 674.822 2 -12 4 8 34.9475 46.7407 2 -12 4 7 1682.4 696.398 2 -12 4 6 98.4027 302.121 2 -12 4 5 115.008 204.475 2 -12 4 4 420.189 260.406 2 -12 4 3 784.655 388.797 2 -12 4 2 299.791 208.77 2 -12 4 1 5922.83 952.914 2 -12 4 0 1310.83 438.172 2 -12 4 -1 3522.55 726.028 2 -12 4 -2 409.506 259.039 2 -12 4 -3 1863.65 520.592 2 -12 4 -4 3280.2 696.796 2 -12 4 -5 594.83 298.117 2 -12 3 8 -6.3228 175.63 2 -12 3 7 63.6438 190.561 2 -12 3 6 -61.6263 160.962 2 -12 3 5 1919.36 623.083 2 -12 3 4 2732.24 732.951 2 -12 3 3 463.124 295.853 2 -12 3 2 -90.0324 128.619 2 -12 3 1 510.47 279.679 2 -12 3 0 1692.73 513.715 2 -12 3 -1 1546.1 487.492 2 -12 3 -2 2605.18 636.08 2 -12 3 -3 31.7726 112.057 2 -12 3 -4 73.8944 107.698 2 -12 2 8 32.2425 104.868 2 -12 2 7 118.05 199.042 2 -12 2 6 382.692 277.413 2 -12 2 5 1619.32 587.127 2 -12 2 4 1993.37 618.23 2 -12 2 3 1101.41 430.313 2 -12 2 2 1020.36 402.135 2 -12 2 1 549.661 307.824 2 -12 2 0 1093.13 433.083 2 -12 2 -1 44.1083 81.1418 2 -12 2 -2 26.2274 109.004 2 -12 1 8 2347.14 772.476 2 -12 1 7 584.517 371.72 2 -12 1 6 983.972 449.194 2 -12 1 5 1429.63 536.215 2 -12 1 4 154.662 185.289 2 -12 1 3 396.369 250.729 2 -12 1 2 86.8808 123.874 2 -12 1 1 503.279 287.734 2 -12 1 0 523.72 312.587 2 -12 0 8 478.557 351.12 2 -12 0 7 98.7763 106.335 2 -12 0 6 950.739 445.016 2 -12 0 5 7970.51 1189.1 2 -12 0 4 787.271 369.927 2 -12 0 3 167.366 186.635 2 -12 0 2 54.876 127.987 2 -13 10 1 388.393 324.98 2 -13 10 0 308.96 307.966 2 -13 9 2 135.587 156.722 2 -13 9 1 70.0119 62.3606 2 -13 9 0 1363.82 539.736 2 -13 9 -1 312.192 270.472 2 13 -9 3 615.686 677.982 3 -13 8 3 263.151 295.338 2 -13 8 2 882.866 459.461 2 -13 8 1 24.8763 107.176 2 -13 8 0 147.351 173.663 2 -13 8 -1 158.454 173.181 2 -13 8 -2 -82.4651 125.596 2 13 -8 5 -91.0404 108.025 3 -13 7 4 -88.3338 176.581 2 -13 7 3 951.65 508.804 2 -13 7 2 5442.67 1236.59 2 -13 7 1 27.7605 66.4837 2 -13 7 0 284.735 227.847 2 -13 7 -1 858.428 392.336 2 -13 7 -2 5.99726 31.437 2 -13 7 -3 131.129 150.936 2 -13 6 4 1027.98 600.529 2 -13 6 3 1576.28 642.895 2 -13 6 2 1464.87 556.412 2 -13 6 1 155.126 173.582 2 -13 6 0 -82.8415 119.197 2 -13 6 -1 -150.415 163.826 2 -13 6 -2 280.414 211.883 2 -13 6 -3 528.601 271.26 2 -13 5 5 723.993 535.629 2 -13 5 4 5900.19 1220.79 2 -13 5 3 65.5128 134.666 2 -13 5 2 511.125 328.736 2 -13 5 1 -121.584 101.799 2 -13 5 0 2035.4 570.907 2 -13 5 -1 1511.07 471.919 2 -13 5 -2 41.992 75.7156 2 -13 5 -3 -172.336 162.249 2 -13 5 -4 245.949 205.735 2 -13 4 5 89.5366 127.576 2 -13 4 4 46.0054 142.194 2 -13 4 3 646.265 340.249 2 -13 4 2 1263.5 485.01 2 -13 4 1 44.1844 105.801 2 -13 4 0 85.8255 107.232 2 -13 4 -1 83.6074 93.5059 2 -13 4 -2 268.664 251.169 2 -13 3 5 154.763 225.843 2 -13 3 4 -96.2358 173.006 2 -13 3 3 885.43 395.31 2 -13 3 2 2196.69 609.354 2 -13 3 1 -12.9748 65.6901 2 -13 3 0 102.044 131.088 2 -14 8 -1 61.1111 147.422 2 loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 14.9717 -5.0158 2.0273 0.2066 0.7856 0.6267 -13.9677 2.0119 0.9830 -0.1235 -0.6170 -0.7457 0.0404 -14.0095 11.0364 0.0983 0.5712 -0.8291 -1.0373 14.0105 -11.0376 -0.1182 -0.6112 0.7680 0.0586 -13.9988 3.0203 -0.4260 0.4945 -0.7994 12.9843 -1.0006 -9.0014 -0.3761 0.4670 0.7706 -4.9806 7.0237 -16.0455 -0.8366 -0.5863 0.1482 -0.9411 -8.9877 -6.0042 -0.8133 0.2019 -0.5456 -1.0396 14.0091 -10.0356 -0.0526 -0.6016 0.7643 0.0173 -11.0159 15.0415 0.4938 0.5098 -0.6750 8.9464 2.9832 5.0180 0.6398 0.3082 0.6998 5.9751 -6.0238 15.0437 0.8354 0.5835 -0.0272 -9.0319 7.9927 10.0012 0.8324 -0.5303 -0.1359 0.9385 11.9932 0.9911 0.6190 -0.3496 0.7330 -6.0082 -2.0146 16.0271 0.8405 -0.0201 -0.5381 -1.0499 5.9841 11.0149 0.9679 -0.1342 0.2361