#------------------------------------------------------------------------------ #$Date: 2024-02-04 13:40:19 +0200 (Sun, 04 Feb 2024) $ #$Revision: 289452 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247806.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_7247806 loop_ _publ_author_name 'Pradhan, Abinash' 'Sahoo, Sanand' 'Samal, Saroj L.' _publ_section_title ; (C2H5NH3)2BiCl5−xBrx perovskites containing 1D chains: effect of Br substitution on their structural and optical properties ; _journal_issue 3 _journal_name_full CrystEngComm _journal_page_first 312 _journal_page_last 323 _journal_paper_doi 10.1039/D3CE01019H _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'Bi Br5, C4 H16 N2' _chemical_formula_sum 'C4 H16 Bi Br5 N2' _chemical_formula_weight 700.72 _space_group_crystal_system orthorhombic _space_group_IT_number 64 _space_group_name_Hall '-C 2ac 2' _space_group_name_H-M_alt 'C m c e' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-06-01 _audit_creation_method ; Olex2 1.5-alpha (compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374) ; _audit_update_record ; 2023-10-09 deposited with the CCDC. 2023-12-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 7.8940(2) _cell_length_b 22.4137(7) _cell_length_c 18.2284(6) _cell_measurement_reflns_used 3888 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.4920 _cell_measurement_theta_min 1.8120 _cell_volume 3225.22(17) _computing_cell_refinement 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.961 _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 -29.00 -3.00 0.50 343.00 -- 10.00 -48.00 112.00 52 2 \w 38.00 63.00 0.50 343.00 -- 10.00 48.00 -98.00 50 3 \w -63.00 -38.00 0.50 343.00 -- -10.20 -48.00 112.00 50 4 \w 19.00 46.00 0.50 343.00 -- -10.20 48.00 -98.00 54 5 \w -79.00 -13.00 0.50 343.00 -- 10.00 -57.00 -60.00 132 6 \w 15.00 40.00 0.50 343.00 -- 10.00 -57.00 -60.00 50 7 \w -79.00 -53.00 0.50 343.00 -- 10.00 -77.00 120.00 52 8 \w -9.00 18.00 0.50 343.00 -- 10.00 -77.00 120.00 54 9 \w 9.00 35.00 0.50 343.00 -- 10.00 77.00 0.00 52 10 \w -15.00 74.00 0.50 343.00 -- 10.00 77.00 -30.00 178 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Pro II AFC12 (RINC): Kappa single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0527486000 _diffrn_orient_matrix_UB_12 0.0215581000 _diffrn_orient_matrix_UB_13 -0.0170161000 _diffrn_orient_matrix_UB_21 -0.0075291000 _diffrn_orient_matrix_UB_22 -0.0186255000 _diffrn_orient_matrix_UB_23 -0.0312979000 _diffrn_orient_matrix_UB_31 -0.0723670000 _diffrn_orient_matrix_UB_32 -0.0137778000 _diffrn_orient_matrix_UB_33 0.0156369000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0538 _diffrn_reflns_av_unetI/netI 0.0683 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.961 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 9714 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.961 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.002 _diffrn_reflns_theta_min 1.817 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 23.290 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.16395 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 2.886 _exptl_crystal_description crystalline _exptl_crystal_F_000 2496 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.11 _refine_diff_density_max 1.050 _refine_diff_density_min -0.818 _refine_diff_density_rms 0.184 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 75 _refine_ls_number_reflns 1819 _refine_ls_number_restraints 21 _refine_ls_restrained_S_all 1.012 _refine_ls_R_factor_all 0.0980 _refine_ls_R_factor_gt 0.0521 _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^)+(0.0389P)^2^+15.1676P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0843 _refine_ls_wR_factor_ref 0.0933 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1217 _reflns_number_total 1819 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL ab255ld_a.res in Cmca ab255ld.res created by SHELXL-2018/3 at 16:53:36 on 01-Jun-2023 REM Old TITL AB255LD in Cmce REM SHELXT solution in Cmca: R1 0.197, Rweak 0.037, Alpha 0.039 REM 0.530 for 101 systematic absences, Orientation as input REM Formula found by SHELXT: N Br5 Bi CELL 0.71073 7.894 22.4137 18.2284 90 90 90 ZERR 8 0.0002 0.0007 0.0006 0 0 0 LATT 7 SYMM -X,0.5-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM +X,-Y,-Z SFAC C H Bi Br N UNIT 32 128 8 40 16 SIMU 0.02 0.04 2 N2 C4 C3 RIGU 0.01 0.01 N2 C4 C3 L.S. 20 PLAN 1 CONF list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.038900 15.167601 FVAR 0.07135 BI1 3 0.500000 0.631401 0.627767 10.50000 0.03008 0.05471 = 0.04036 0.00817 0.00000 0.00000 BR1 4 0.243962 0.618257 0.529564 11.00000 0.05381 0.11252 = 0.06550 0.00326 -0.02355 -0.01191 BR2 4 0.500000 0.755126 0.598952 10.50000 0.11042 0.04975 = 0.09635 0.01396 0.00000 0.00000 BR3 4 0.500000 0.507706 0.660957 10.50000 0.16633 0.04954 = 0.07290 0.00793 0.00000 0.00000 BR4 4 0.750000 0.649677 0.750000 10.50000 0.06776 0.11898 = 0.08827 0.00000 -0.04495 0.00000 N1 5 0.500000 0.531068 0.846871 10.50000 0.10674 0.06001 = 0.08013 0.00994 0.00000 0.00000 PART -1 AFIX 33 H1A 2 0.500000 0.561323 0.878492 10.50000 -1.20000 H1B 2 0.592055 0.533106 0.818793 10.50000 -1.20000 H1C 2 0.407945 0.533106 0.818793 10.50000 -1.20000 AFIX 0 PART 0 C2 1 0.500000 0.475314 0.886714 10.50000 0.18767 0.08510 = 0.11448 0.05226 0.00000 0.00000 AFIX 23 H2A 2 0.598828 0.475058 0.918335 10.50000 -1.20000 H2B 2 0.401172 0.475058 0.918335 10.50000 -1.20000 AFIX 0 C1 1 0.500000 0.422816 0.847463 10.50000 0.30163 0.04303 = 0.09685 0.00159 0.00000 0.00000 PART -1 AFIX 33 H1D 2 0.500000 0.389637 0.880768 10.50000 -1.50000 H1E 2 0.400705 0.421107 0.817129 10.50000 -1.50000 H1F 2 0.599295 0.421107 0.817130 10.50000 -1.50000 AFIX 6 N2 5 -0.043588 0.742073 0.593316 10.50000 0.03553 0.16517 = 0.17782 -0.05371 0.02068 0.01701 AFIX 33 H2C 2 0.016380 0.725908 0.557061 10.50000 -1.20000 H2D 2 -0.059152 0.715145 0.628559 10.50000 -1.20000 H2E 2 -0.143649 0.753942 0.576193 10.50000 -1.20000 AFIX 5 C4 1 0.052216 0.795821 0.624530 10.50000 0.05598 0.20443 = 0.18145 -0.03705 -0.01297 0.00810 AFIX 23 H4A 2 0.161960 0.783022 0.642568 10.50000 -1.20000 H4B 2 0.070661 0.824943 0.585986 10.50000 -1.20000 AFIX 5 C3 1 -0.047397 0.824330 0.686610 10.50000 0.07412 0.17903 = 0.13454 -0.05880 -0.02700 -0.02974 AFIX 33 H3A 2 0.014406 0.857873 0.705482 10.50000 -1.50000 H3B 2 -0.155348 0.837492 0.668549 10.50000 -1.50000 H3C 2 -0.064206 0.795643 0.725034 10.50000 -1.50000 AFIX 0 HKLF 4 REM ab255ld_a.res in Cmca REM wR2 = 0.0933, GooF = S = 1.016, Restrained GooF = 1.012 for all data REM R1 = 0.0521 for 1217 Fo > 4sig(Fo) and 0.0980 for all 1819 data REM 75 parameters refined using 21 restraints END WGHT 0.0389 15.1855 REM Highest difference peak 1.050, deepest hole -0.818, 1-sigma level 0.184 Q1 1 0.5643 0.6261 0.6775 11.00000 0.05 1.05 REM The information below was added by Olex2. REM REM R1 = 0.0521 for 1217 Fo > 4sig(Fo) and 0.0980 for all 10192 data REM 75 parameters refined using n/a restraints REM Highest difference peak 1.05, deepest hole -0.82 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0980 REM R1_gt = 0.0521 REM wR_ref = 0.0933 REM GOOF = 1.016 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 10192 REM Reflections_gt = 1217 REM Parameters = 75 REM Hole = -0.82 REM Peak = 1.05 REM Flack = n/a ; _cod_data_source_file d3ce01019h2.cif _cod_data_source_block ab255ld _cod_depositor_comments 'Adding full bibliography for 7247803--7247812.cif.' _cod_original_sg_symbol_Hall '-C 2bc 2' _cod_database_code 7247806 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula (C2H5NH3)2BiBr5 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 99.47 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups, All N(H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints N2 \\sim C4 \\sim C3: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A 3. Rigid body (RIGU) restrains N2, C4, C3 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Others Fixed Sof: H1B(0.5) H1C(0.5) H2A(0.5) H2B(0.5) H1E(0.5) H1F(0.5) N2(0.5) H2C(0.5) H2D(0.5) H2E(0.5) C4(0.5) H4A(0.5) H4B(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) 5.a Free rotating group: N2(C4,C3) 5.b Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C4(H4A,H4B) 5.c Me refined with riding coordinates: N1(H1A,H1B,H1C), C1(H1D,H1E,H1F), N2(H2C,H2D,H2E), C3(H3A,H3B,H3C) ; _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 4.807 _oxdiff_exptl_absorpt_empirical_full_min 0.438 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1, z+1/2' '-x+1/2, y+1, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y-1/2, -z-1/2' 'x, -y-1/2, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y, -z-1/2' 'x+1/2, -y, z-1/2' '-x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Bi1 Bi 0.500000 0.63140(2) 0.62777(3) 0.04172(19) Uani 1 2 d S T P . . Br1 Br 0.24396(13) 0.61826(5) 0.52956(6) 0.0773(4) Uani 1 1 d . . . . . Br2 Br 0.500000 0.75513(6) 0.59895(11) 0.0855(6) Uani 1 2 d S T P . . Br3 Br 0.500000 0.50771(7) 0.66096(10) 0.0963(6) Uani 1 2 d S T P . . Br4 Br 0.750000 0.64968(8) 0.750000 0.0917(6) Uani 1 2 d S T P . . N1 N 0.500000 0.5311(5) 0.8469(7) 0.082(4) Uani 1 2 d S T P . . H1A H 0.500000 0.561323 0.878492 0.099 Uiso 0.5 1 calc R U P A -1 H1B H 0.592055 0.533106 0.818793 0.099 Uiso 0.5 1 calc R U P A -1 H1C H 0.407945 0.533106 0.818793 0.099 Uiso 0.5 1 calc R U P A -1 C2 C 0.500000 0.4753(8) 0.8867(11) 0.129(8) Uani 1 2 d S T P . . H2A H 0.598828 0.475058 0.918335 0.155 Uiso 0.5 1 calc R U P . . H2B H 0.401172 0.475058 0.918335 0.155 Uiso 0.5 1 calc R U P . . C1 C 0.500000 0.4228(7) 0.8475(10) 0.147(10) Uani 1 2 d S T P . . H1D H 0.500000 0.389637 0.880768 0.221 Uiso 0.5 1 calc R U P B -1 H1E H 0.400705 0.421107 0.817129 0.221 Uiso 0.5 1 calc R U P B -1 H1F H 0.599295 0.421107 0.817130 0.221 Uiso 0.5 1 calc R U P B -1 N2 N -0.044(2) 0.7421(9) 0.5933(11) 0.126(8) Uani 0.5 1 d G U P C -1 H2C H 0.016380 0.725908 0.557061 0.151 Uiso 0.5 1 calc R U P C -1 H2D H -0.059152 0.715145 0.628559 0.151 Uiso 0.5 1 calc R U P C -1 H2E H -0.143649 0.753942 0.576193 0.151 Uiso 0.5 1 calc R U P C -1 C4 C 0.052(2) 0.7958(10) 0.6245(12) 0.147(10) Uani 0.5 1 d G U P C -1 H4A H 0.161960 0.783022 0.642568 0.177 Uiso 0.5 1 calc R U P C -1 H4B H 0.070661 0.824943 0.585986 0.177 Uiso 0.5 1 calc R U P C -1 C3 C -0.047(3) 0.8243(10) 0.6866(12) 0.129(10) Uani 0.5 1 d G U P C -1 H3A H 0.014406 0.857873 0.705482 0.194 Uiso 0.5 1 calc R U P C -1 H3B H -0.155348 0.837492 0.668549 0.194 Uiso 0.5 1 calc R U P C -1 H3C H -0.064206 0.795643 0.725034 0.194 Uiso 0.5 1 calc R U P C -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 Bi1 0.0301(3) 0.0547(3) 0.0404(3) 0.0082(3) 0.000 0.000 Br1 0.0538(6) 0.1125(9) 0.0655(7) 0.0033(7) -0.0236(6) -0.0119(6) Br2 0.1104(14) 0.0498(8) 0.0963(14) 0.0140(10) 0.000 0.000 Br3 0.1663(18) 0.0495(9) 0.0729(12) 0.0079(9) 0.000 0.000 Br4 0.0678(11) 0.1190(13) 0.0883(13) 0.000 -0.0450(10) 0.000 N1 0.107(11) 0.060(8) 0.080(10) 0.010(8) 0.000 0.000 C2 0.19(2) 0.085(13) 0.114(18) 0.052(15) 0.000 0.000 C1 0.30(3) 0.043(10) 0.097(16) 0.002(12) 0.000 0.000 N2 0.036(17) 0.165(18) 0.178(19) -0.054(15) 0.021(12) 0.017(10) C4 0.056(17) 0.20(2) 0.18(2) -0.037(19) -0.013(15) 0.008(14) C3 0.07(2) 0.18(2) 0.13(2) -0.059(18) -0.027(14) -0.030(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 2 84.91 3.68 0 0 -2 89.38 3.59 0 0 3 -0.78 1.78 0 0 -3 -0.38 1.47 0 0 3 -2.8 3.96 0 0 4 1424.97 37.82 0 0 4 1390.46 33.29 0 0 -4 1447.4 32.49 0 0 -5 0.59 2.49 0 0 5 -0.91 2.72 0 0 5 -4.63 6.45 0 0 6 58.97 9.25 0 0 -6 71.28 5.41 0 0 6 63.25 6.07 0 0 7 -3.24 7.62 0 0 7 -2.12 3.89 0 0 -7 -0.24 3.15 0 0 -7 -1.48 3.75 0 0 -8 2150.81 51.35 0 0 8 1978.82 57.15 0 0 -8 2246.64 50.26 0 0 8 2064.61 52.79 0 0 9 0.79 8.2 0 0 9 -5.47 5.02 0 0 -9 2.38 4.32 0 0 -9 -3.23 4.82 0 0 -10 324.28 14.82 0 0 10 304.72 18.84 0 0 -10 347.52 13.95 0 0 10 286.43 15.54 0 0 11 -1.65 8.89 0 0 -11 -2.16 5.32 0 0 -11 5.22 4.72 0 0 -12 272.98 14.24 0 0 12 230.69 17.35 0 0 -13 -4.71 6.56 0 0 13 14.27 10.56 0 0 -14 170.37 12.72 0 0 14 153.6 15.63 0 0 -15 -1.18 7.39 0 0 -16 5.79 8.03 0 0 -17 -3.8 8.51 0 0 -18 101.33 12.34 0 0 -19 -19.2 11.47 0 0 -19 2.49 9.47 0 0 -20 68.21 13.49 0 0 -20 120.53 13.65 0 0 -21 -21.8 12.41 0 0 -21 9.41 10.78 0 0 -22 -10.34 12.18 0 0 -22 10.82 10.68 0 2 0 43.99 1.53 0 -2 -1 2644.67 53.5 0 2 1 2591.32 53.51 0 -2 -1 2771.02 56.27 0 2 1 2926.76 56.34 0 -2 -2 48.76 2.5 0 2 2 52.81 2.74 0 2 2 54.91 4.68 0 -2 -2 52.55 5 0 -2 -2 46.88 2.78 0 2 3 795.45 22.92 0 2 3 794.45 18.81 0 -2 -3 757.42 18.21 0 2 3 734.79 18.26 0 2 4 2.46 2.11 0 -2 -4 2.57 1.75 0 -2 -4 2.37 1.94 0 2 4 0.6 4.99 0 2 5 131.73 6.4 0 2 5 129.14 10.84 0 2 5 131.3 6.88 0 -2 -5 139.26 6.73 0 -2 -5 134.85 6.37 0 2 6 1058.43 27.21 0 -2 -6 1047.87 26.51 0 2 6 1083.61 34.85 0 -2 6 1151.58 32.71 0 2 6 983.57 26.75 0 2 -6 1023.65 27.45 0 -2 7 37.56 8.35 0 2 -7 41.95 5.37 0 2 7 44.66 9.72 0 2 7 42.97 4.97 0 -2 -7 42.62 4.77 0 2 8 98.42 7.36 0 2 -8 86.46 7.24 0 2 8 85.82 11.98 0 -2 8 71.62 10.33 0 -2 -8 93.62 7.03 0 2 9 2766.72 65.34 0 2 -9 2748.63 63.75 0 -2 9 2526.57 68.58 0 2 9 2740.12 73.33 0 -2 -9 2988.57 64.44 0 2 10 191.72 11.9 0 2 -10 180.2 10.4 0 -2 10 154.74 13.99 0 2 10 171.43 15.55 0 -2 -10 197.12 10.96 0 2 11 407.35 18.87 0 2 -11 418.81 16.41 0 -2 11 319.94 18.7 0 2 11 386.1 21.97 0 -2 -11 445.73 17.17 0 -2 -12 10.1 5.68 0 2 -12 12.56 5.73 0 2 12 6.65 7.31 0 2 12 14.2 10.8 0 -2 12 2.67 8.94 0 2 -13 3.91 6.55 0 -2 -13 24.71 7.04 0 2 -13 21.31 6.3 0 2 13 5.61 7.39 0 2 13 35.27 12.17 0 -2 13 16.43 9.53 0 2 -14 -0.99 7.09 0 -2 -14 8.85 7.17 0 2 14 0.23 8.44 0 2 -14 16.72 6.1 0 -2 -14 -6.62 7.9 0 2 14 20.54 11.86 0 2 -15 57.19 9.67 0 -2 -15 66.17 9.74 0 2 15 48.25 11.45 0 2 15 86.34 14.62 0 -2 -15 47.49 9.78 0 -2 -16 16.85 8.4 0 2 -16 7.59 8.13 0 -2 -16 -1.65 8.82 0 2 16 28.78 13.19 0 -2 -17 170.46 14.94 0 -2 -17 227.56 15.61 0 2 -17 187.92 14.49 0 -2 -18 -4.92 9.91 0 -2 -18 15.96 9.48 0 2 -18 6.68 9.06 0 -2 -19 -10.29 10.99 0 -2 -19 13.7 10.16 0 2 -19 7.5 9.55 0 -2 -20 -15.08 11.38 0 2 -20 -1.17 9.9 0 -2 -20 4.56 10.23 0 -2 -21 73.22 13.74 0 -2 -21 103.18 13.97 0 2 -21 89.69 13.11 0 2 -22 -16.62 12.95 0 -2 -22 -0.85 11.48 0 -2 -22 15.51 10.85 0 2 -22 10.03 10.6 0 4 0 2100.58 43.07 0 4 0 2200.29 44.44 0 -4 0 2174.24 45.31 0 -4 0 2072.42 43.22 0 -4 1 39.07 1.95 0 4 -1 44.39 2.06 0 4 -1 49.26 2.08 0 -4 1 46.49 2.02 0 4 1 44.73 2.17 0 -4 -1 45.96 2.04 0 4 1 44.05 2.23 0 -4 1 48.82 2.47 0 4 -1 44.17 2.12 0 -4 -1 45.17 4.32 0 4 1 47.37 3.7 0 4 -2 264.93 6.53 0 -4 -2 249.2 6.97 0 4 2 254.85 7.28 0 4 2 292.78 10.76 0 -4 -2 274.15 11.32 0 4 2 244.39 7.16 0 -4 -2 265.19 6.87 0 -4 -3 75.63 3.83 0 4 3 75.86 4.52 0 4 3 83.65 7.1 0 -4 -3 82.37 7.78 0 4 3 87.13 4.31 0 -4 -4 569.8 15.51 0 4 4 620.71 16.21 0 -4 -4 554.78 15.09 0 4 4 604.62 21.5 0 4 5 8.01 6.81 0 4 5 11.28 2.93 0 4 5 7.32 3.32 0 -4 -5 11.68 2.65 0 -4 -5 8.95 3.29 0 -4 -6 16.38 3.34 0 4 6 17.63 3.75 0 4 6 12.34 7.47 0 4 7 227.32 10.25 0 -4 -7 204.77 9.53 0 -4 7 205.51 12.67 0 4 7 214.8 15.38 0 4 8 1451.7 35.96 0 4 8 1359 35.31 0 -4 -8 1359.86 34.88 0 -4 8 1269.96 37.36 0 4 8 1439.48 44.92 0 4 9 22.43 5.98 0 -4 -9 33.07 5.36 0 4 -9 27.43 5.61 0 4 9 44.93 10.94 0 -4 9 19.03 7.42 0 4 9 33.24 5.64 0 -4 10 221.27 13.83 0 4 10 286.89 19.23 0 4 10 285.69 13.82 0 -4 -10 256.76 12.72 0 4 -10 246.51 12.63 0 -4 -10 288.19 12.56 0 -4 -11 20.89 5.47 0 -4 -11 14.48 5.76 0 4 11 14.31 6.19 0 4 -11 10.73 5.33 0 -4 11 9.03 7.5 0 4 11 28.56 11.45 0 4 12 1119.54 40.2 0 4 12 1055.39 34.16 0 4 -12 933.67 29.92 0 -4 -12 1039.26 31.37 0 -4 -12 1129.38 31.46 0 -4 -13 14.66 6.38 0 4 13 24.55 12.18 0 -4 -13 8.55 6.67 0 4 -13 11.04 5.99 0 4 13 5.4 7.01 0 -4 -14 35 7.75 0 4 14 26.96 12.96 0 -4 -14 17.66 7.49 0 4 14 24.63 9.17 0 -4 -15 12.29 7.48 0 -4 -15 4.39 7.55 0 4 15 1.95 8.87 0 4 15 15.24 12.5 0 4 16 234.6 19.9 0 -4 -16 199.87 14.64 0 4 16 210.68 18.6 0 -4 -16 225.65 14.89 0 4 17 35.93 13.89 0 4 17 -0.29 12.04 0 4 -17 -0.18 8.62 0 -4 -17 16.35 9.32 0 4 18 136.93 17.42 0 -4 -18 167.33 14.76 0 4 -18 125.24 13.21 0 -4 -19 -6.36 10 0 4 -19 -6.13 9.33 0 -4 -20 157.23 15.39 0 4 -20 130.78 14.05 0 -4 -21 3.63 10.6 0 4 -21 -2.97 10.17 0 -4 -22 4.54 10.88 0 4 -22 6.87 10.38 0 -6 0 160.49 5.07 0 6 0 153.41 4.34 0 6 0 155.03 4.98 0 6 0 158.44 6.21 0 -6 0 161.49 7.68 0 -6 0 158.69 5.2 0 -6 1 1643.11 34.67 0 6 -1 1596.35 34.51 0 -6 1 1650.3 34.52 0 6 -1 1691.84 34.4 0 -6 -1 1691.24 34.58 0 6 -1 1646.51 34.76 0 6 1 1682.25 34.62 0 6 1 1489.13 34.64 0 6 -1 1640.03 35.01 0 -6 1 1792.55 36.77 0 6 1 1652.11 37.81 0 -6 -1 1687.65 39.59 0 6 -2 1018.06 22.69 0 6 2 1050.15 23.25 0 -6 -2 1055.32 22.85 0 -6 -2 1086.67 23.31 0 6 2 1012.94 23.36 0 6 -2 1030.14 22.33 0 -6 2 1115.53 23.5 0 -6 -2 1087.95 29.8 0 6 2 1054.88 27.62 0 -6 2 1023.81 22.67 0 6 -2 1077.06 22.69 0 -6 -3 1112.12 24.64 0 6 3 1076.4 25.52 0 6 -3 1161.03 24.22 0 -6 -3 1140.06 32.59 0 -6 3 1126.3 23.68 0 6 3 1093.25 30.79 0 -6 -3 1105.64 24.92 0 -6 -4 -6.9 7.45 0 6 4 2.18 5.13 0 -6 -4 -1.51 2.18 0 6 4 4.41 2.6 0 -6 -4 1.72 2.16 0 6 4 -0.49 2.82 0 6 5 30.77 4.21 0 -6 -5 34.65 3.78 0 6 5 28.82 7.56 0 6 6 154.32 8.35 0 -6 -6 147.5 7.04 0 6 6 134.71 12.03 0 -6 -6 138.89 7.37 0 6 7 112.01 7.39 0 -6 -7 104.37 7.2 0 -6 -7 115.44 6.67 0 -6 7 103.41 3.16 0 6 7 101.38 7.92 0 -6 7 74.34 7.6 0 6 7 115.44 12.25 0 6 8 62.99 6.36 0 -6 -8 55.11 6.39 0 -6 8 57.37 2.59 0 -6 -8 58.19 5.53 0 -6 8 35.91 6.14 0 6 8 63.51 10.87 0 -6 -9 1537.52 39.36 0 -6 -9 1403.39 36.71 0 -6 9 1341.24 35.68 0 6 9 1671.63 48.51 0 6 9 1641.69 39.46 0 -6 -10 337.13 15.6 0 6 10 344.86 15.41 0 -6 -10 338.29 13.91 0 6 10 355.73 21.99 0 -6 10 309.07 12.9 0 6 -11 456.63 19.39 0 6 11 589.88 21.87 0 -6 -11 589.54 22.12 0 6 11 598.29 22.14 0 -6 -11 579.26 20.09 0 6 11 650.05 29.51 0 6 12 0.15 7.23 0 -6 -12 17.75 6.35 0 6 12 19.91 7.26 0 6 -12 11.74 6.02 0 6 12 29.86 12.27 0 -6 -13 32.58 7.26 0 6 13 46.7 8.81 0 6 -13 29.15 7.1 0 6 13 49.97 13.5 0 -6 -14 11.67 7.05 0 6 14 10.59 8.02 0 6 14 21.35 13.37 0 -6 -15 70.31 9.71 0 6 15 58.66 11.63 0 6 15 65.15 15.05 0 -6 -16 37.92 9.24 0 6 16 29.17 11.17 0 6 16 45.04 14.48 0 -6 -17 167.63 13.88 0 6 17 170.69 18.87 0 6 17 156.93 17.69 0 6 18 23.95 14.77 0 6 18 -17.2 13.58 0 -6 -18 6.06 9.29 0 6 19 -4.63 14.41 0 6 -19 -11.06 10.17 0 -6 -19 6.61 9.51 0 6 20 -14.28 15.67 0 -6 -20 10.64 10.29 0 6 -20 -12.07 10.44 0 -6 -21 98.32 13.21 0 6 -21 41.51 11.51 0 -6 -22 18.84 11.09 0 6 -22 -6.47 10.36 0 -8 0 7557.98 148.98 0 8 0 7535.16 147.81 0 -8 0 7090.46 149.14 0 8 0 7332.78 148.72 0 8 0 7467.12 151.1 0 -8 0 7693.33 154.62 0 8 -1 752.3 17.75 0 -8 -1 762.2 17.76 0 8 1 741.4 17.53 0 -8 1 778.76 17.64 0 8 -1 741.07 17.55 0 -8 1 733.79 17.81 0 -8 -1 686.17 17.84 0 8 1 780.06 17.96 0 -8 -1 738.61 23.59 0 8 -1 761.39 18.44 0 8 1 745.37 20.62 0 -8 1 817.72 21.68 0 -8 -2 324.18 8.93 0 8 2 325.36 9.17 0 8 -2 298.87 8.75 0 8 -2 324.92 8.78 0 -8 2 317.6 8.85 0 -8 -2 320.48 7.92 0 8 2 314.67 9.3 0 8 -2 306.69 8.76 0 -8 2 348.97 11.42 0 8 2 314.81 12.63 0 -8 -2 293.77 14.86 0 -8 -3 31.72 2.8 0 8 3 26.43 3.16 0 -8 -3 21.29 7.36 0 8 3 32.16 5.92 0 8 -3 30.57 2.64 0 8 -3 30.32 2.25 0 -8 3 32.98 3.71 0 8 3 31.35 3.17 0 -8 -3 33.59 3 0 8 -3 31.68 2.82 0 8 -4 851.88 19.6 0 8 4 805.66 21.32 0 -8 -4 867.6 20.17 0 8 4 781.14 26.61 0 -8 4 911.74 19.81 0 -8 -4 753.86 28.04 0 -8 -4 841.36 20.41 0 -8 -5 117.74 5.85 0 -8 -5 130.71 5.85 0 8 5 114.26 7.33 0 8 -5 127.62 5.33 0 8 5 136.27 7.02 0 8 5 108.61 10.64 0 -8 -6 37.53 4.07 0 8 6 42.31 5.2 0 -8 -6 36.42 4.06 0 8 6 34.86 8.41 0 -8 -7 225.98 9.02 0 8 7 243.24 11.34 0 8 7 209.12 15.55 0 -8 -7 224.36 9.43 0 8 8 844.68 24.34 0 -8 -8 833.4 23.2 0 8 8 808.99 25.28 0 8 8 737.94 30.83 0 8 9 83.39 7.99 0 -8 -9 89.52 7.26 0 8 9 84.17 13.16 0 8 10 44.81 7.56 0 -8 -10 50.92 6.79 0 -8 -10 56.88 6.41 0 8 10 42.09 11.88 0 -8 -11 71.28 8.04 0 8 11 59.69 8.68 0 -8 -11 67.47 7.43 0 8 11 83.2 14.18 0 8 12 225.72 14.17 0 -8 -12 220.04 13.37 0 8 12 225.84 14.12 0 -8 -12 223.48 12.24 0 8 12 263.02 20.67 0 8 13 27.14 13.42 0 8 13 12.72 7.32 0 -8 -13 18.71 6.62 0 8 14 73.76 15.67 0 8 14 65.59 10.41 0 -8 -14 55.38 8.42 0 8 15 25.2 14.12 0 8 15 11.48 9.06 0 -8 -15 21.83 7.81 0 8 16 32.11 14.56 0 8 16 15.18 10.39 0 -8 -16 19.6 8.31 0 8 17 29.71 14.83 0 8 17 20.38 11.75 0 -8 -17 18.37 8.75 0 8 18 64.44 16.09 0 8 18 19.07 12.98 0 -8 -18 39.97 9.86 0 8 19 27.66 16.03 0 8 19 -5.47 13.33 0 -8 -19 23.3 10.09 0 8 20 71.17 17.39 0 -8 -20 95.79 12.7 0 8 21 -13.69 17.1 0 -8 -21 28.91 11.03 0 8 -21 -14.84 10.86 0 10 0 216.29 6.58 0 -10 0 241.61 7.89 0 -10 0 244.79 8.13 0 10 0 235.76 7.67 0 10 0 232.15 9.66 0 -10 0 236.73 13.2 0 10 1 831.95 19.96 0 10 -1 787.26 19.98 0 -10 -1 853.81 20.49 0 -10 1 831.05 20.2 0 10 -1 862.29 20.15 0 -10 1 867.49 20.11 0 10 1 855.13 20.46 0 10 1 816.75 23.34 0 -10 -1 802.03 27.45 0 -10 1 864.94 25.92 0 10 -1 837.38 21.09 0 10 -2 82.52 4.86 0 10 2 76.19 4.45 0 -10 -2 78.55 4.57 0 -10 -2 57.24 9.19 0 -10 2 73.11 4.18 0 -10 2 75.94 7.61 0 10 2 68.24 6.54 0 10 -2 74.08 4.42 0 10 2 77.2 4.57 0 10 -2 73.89 4.19 0 10 -3 513.77 13.64 0 10 3 531.31 14.44 0 -10 -3 539.57 13.84 0 10 -3 529.31 13.5 0 -10 -3 507.33 12.64 0 10 3 556.25 15.03 0 10 -3 542.26 13.26 0 -10 3 572.71 17.92 0 -10 -3 468.99 21.79 0 10 3 484.75 18.77 0 10 -4 113.51 5.2 0 10 4 105.01 6.14 0 -10 -4 119.77 5.43 0 10 -4 117.01 5.26 0 10 4 105.96 9.68 0 -10 4 114.94 7.94 0 -10 -4 121 5.86 0 10 4 105.43 6.15 0 -10 -5 170.79 7.32 0 10 -5 171.75 6.77 0 10 -5 170.07 6.56 0 -10 -5 176.22 6.95 0 10 5 170.8 8.26 0 10 5 179.26 8.39 0 10 5 156.75 12.25 0 -10 5 183.76 9.26 0 -10 -6 557.76 15.97 0 10 6 594.01 18.89 0 -10 -6 585.4 15.68 0 10 -6 616.42 15.55 0 10 6 591.28 18.18 0 10 6 537.91 24.08 0 10 7 49.79 10.22 0 10 -7 45.85 4.61 0 10 7 42.79 6.17 0 -10 -7 45.71 4.8 0 -10 -7 47.52 4.53 0 -10 -8 283.15 10.73 0 10 8 267.59 13.14 0 10 8 276.55 18.35 0 -10 -8 281.53 10.76 0 -10 -9 783.66 22 0 10 9 829.98 25.04 0 -10 -9 807.52 22.65 0 10 9 815.01 26.43 0 10 9 834.69 33.05 0 10 10 19.08 6.61 0 10 10 20.84 11.83 0 10 10 1.3 7.29 0 -10 -10 11.5 5.08 0 10 11 178.23 17.75 0 10 11 155.43 11.32 0 10 12 28.73 12.98 0 10 13 62.37 14.8 0 10 14 10.31 8.25 0 10 14 21.23 14.09 0 10 15 28.41 10.33 0 10 15 33.93 14.44 0 -10 -16 91.57 10.25 0 10 16 73.36 12.97 0 10 16 94.83 17.18 0 10 17 109.83 18.18 0 10 17 57.59 13.45 0 -10 -17 79.53 10.48 0 10 18 35.29 15.9 0 10 18 7.52 12.14 0 -10 -18 39.44 9.44 0 10 19 38.33 17.08 0 10 19 5.98 12.61 0 -10 -19 35.91 10.15 0 10 20 34.25 17.39 0 -10 -20 36.84 10.59 0 10 20 -6.07 14.65 0 10 21 43.32 17.68 0 12 0 205.2 7.48 0 -12 0 213.43 7.92 0 12 0 171.32 6.13 0 -12 0 177.14 13.94 0 12 0 197.31 9.44 0 -12 0 210.45 8.01 0 -12 -1 49.07 4.38 0 -12 1 45.58 4.04 0 -12 1 25.72 8.83 0 -12 -1 35.77 9.21 0 -12 -1 47.25 4.23 0 -12 1 46.49 4.17 0 12 -1 43.04 3.3 0 12 -1 53.95 4.21 0 12 1 48.15 4.22 0 12 1 55.06 4.39 0 12 -1 50.36 5.17 0 12 1 42.98 6.2 0 12 -2 191.65 7.35 0 -12 -2 193.65 8.05 0 12 2 190.05 7.59 0 -12 -2 206.38 8.14 0 12 -2 180.97 7.46 0 -12 2 194.75 7.47 0 12 2 189.9 7.85 0 12 -2 195.72 7.84 0 12 2 172.86 10.76 0 -12 2 178.93 13.4 0 12 -3 29.02 3.45 0 -12 -3 33.61 4.18 0 12 3 30.69 3.94 0 12 -3 36.88 4.52 0 -12 3 10.42 8.14 0 12 3 21.18 7.09 0 -12 3 23.5 3.46 0 12 -3 27.09 3.49 0 12 -3 29.82 3.62 0 12 3 25.42 3.9 0 12 -4 10.79 3 0 12 -4 9.1 2.56 0 12 4 5.84 3.58 0 -12 -4 16.81 3.46 0 12 4 22.3 7.44 0 -12 -4 5.12 2.38 0 12 -4 7.56 3.13 0 12 4 4.46 3.35 0 -12 -5 7.9 3.77 0 -12 -5 9.63 3.25 0 12 5 8.96 4.06 0 12 -5 5.36 3.16 0 12 -5 2.95 3.24 0 12 5 9.15 7.48 0 -12 -6 54.32 5.1 0 12 -6 62.9 5.06 0 12 -6 57.18 4.78 0 -12 -6 57.39 4.91 0 12 6 56.22 6.16 0 12 6 66.01 6.29 0 12 6 59.98 10.08 0 -12 -7 289.79 10.94 0 12 -7 314.53 10.68 0 -12 -7 315.87 10.75 0 12 7 306.84 13.15 0 12 7 260.82 17.69 0 12 8 314.45 19.88 0 12 8 314.4 14.45 0 -12 -8 308.37 11.68 0 12 -8 375.41 11.96 0 12 9 62.8 12.72 0 12 -9 46.63 6.06 0 12 9 33.77 7.47 0 -12 -9 39.13 5.43 0 12 10 21.44 6.42 0 12 10 9.4 7.53 0 12 10 28.15 12.28 0 -12 -10 11.59 5.13 0 12 11 10.37 12.17 0 12 12 583.34 30.1 0 12 13 101.9 16.56 0 12 14 20.1 14.68 0 12 15 40.06 10.66 0 12 15 38.86 15.48 0 12 16 117.44 18.4 0 12 16 107.2 14.23 0 12 17 56.63 13.15 0 12 17 80.77 17.81 0 12 18 38.46 13.23 0 12 18 76.01 17.99 0 12 19 9.95 13.17 0 12 19 40.12 17.5 0 12 20 73.45 16.71 0 12 20 104.89 20.1 0 12 21 24.9 17.62 0 -14 0 59.6 5.21 0 14 0 60.78 4.8 0 14 0 61.98 6.82 0 -14 0 60.52 5.15 0 -14 1 90.83 5.74 0 -14 -1 93.36 6.16 0 -14 -1 84.89 5.87 0 -14 1 86.76 5.67 0 14 1 84.13 5.64 0 14 -1 88.72 5.53 0 14 1 90.79 6 0 14 1 91.6 8.37 0 14 -1 91.43 6.92 0 -14 -2 257.46 9.97 0 -14 2 240.02 9.23 0 14 -2 230.68 9.28 0 14 2 257.01 9.52 0 14 2 249.39 9.74 0 14 2 246.03 13.31 0 14 -2 262.36 10.09 0 14 -3 518.09 14.95 0 -14 -3 537.52 16.56 0 -14 3 530.98 15.23 0 14 -3 511.53 15.31 0 -14 -3 553.16 15.7 0 14 3 540.6 15.64 0 14 3 554 16.28 0 14 3 486.5 20.59 0 14 -3 563.92 15.32 0 14 -4 81.56 5.58 0 14 -4 93.89 6.62 0 -14 -4 93.43 6.02 0 14 -4 84.01 5.49 0 14 4 75.43 10.24 0 14 4 81.76 6.49 0 14 -5 38.29 5.95 0 -14 -5 25.47 4.77 0 14 -5 22.3 4.16 0 14 -5 21.14 4.14 0 14 5 18.2 8.91 0 14 -6 50.96 5.35 0 14 -6 52.49 5.21 0 14 6 57.68 6.27 0 14 6 28.24 10.66 0 14 7 50.04 11.84 0 14 -7 59.53 5.57 0 14 -7 55.23 5.39 0 14 7 64.07 7.24 0 -14 -7 58.27 5.94 0 14 8 94.32 13.74 0 14 -8 96.59 6.91 0 14 -8 91.67 6.73 0 14 8 92.18 8.71 0 -14 -8 86.92 6.85 0 14 -9 224.96 10.04 0 14 9 189.27 17.61 0 14 10 145.54 16.86 0 14 11 304.4 22.27 0 14 12 19.43 14.27 0 14 13 39.26 15.33 0 14 14 29.86 15.03 0 14 15 38.85 16.67 0 14 16 54.76 12.09 0 14 16 63.56 17.21 0 14 17 58.35 12.95 0 14 17 61.33 17.67 0 14 18 12.59 11.84 0 14 18 19.09 17.16 0 14 19 8.29 13.01 0 14 19 33.32 18.14 0 -16 0 824.45 22.45 0 -16 0 864.34 22.56 0 16 0 780.58 21.25 0 16 0 822.84 21.91 0 16 0 835.01 24.6 0 -16 -1 225.99 10 0 -16 1 224.83 9.77 0 -16 -1 220.32 9.75 0 -16 1 221.43 9.64 0 16 -1 230.12 9.21 0 16 1 233.57 9.75 0 16 -1 247.3 11.15 0 16 1 234.99 12.69 0 -16 -2 83.88 6.59 0 16 -2 77.63 5.89 0 -16 2 74.3 6.12 0 -16 -2 76.42 6.49 0 16 2 73.82 6.2 0 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-0.16 10.6 7 -17 2 89.31 13.64 7 -17 -2 111.73 13.54 -7 17 -2 86.38 11.62 7 -17 3 36.18 12.1 7 -17 -3 18.84 11.03 7 -17 4 37.79 12.41 7 -17 -4 9.93 10.72 7 -17 -5 5.98 10.93 7 -17 -6 57.65 12.79 7 -17 -7 -0.54 11.22 7 -17 -8 7.58 12.26 7 -19 0 8.27 11.84 7 -19 1 26.39 12.09 7 -19 -1 21.31 12.41 7 -19 2 31.57 12.77 7 -19 -2 2.03 11.72 7 -19 -3 43.49 11.9 7 -19 -4 22.76 11.74 8 0 0 652.41 26.56 8 0 -1 6.78 10.54 -8 0 1 2.01 7.36 8 0 -2 12.86 10.78 8 0 -2 1.55 9.37 -8 0 2 11.85 7.74 8 0 -3 1.81 10.41 8 0 -3 11.94 9.21 -8 0 3 3.21 7.31 8 0 -4 48.08 13.15 8 0 -4 62.79 11.65 -8 0 4 43.7 8.64 8 0 -5 -1.59 12.14 8 0 -5 12.08 11.17 -8 0 5 3.07 7.52 8 0 -6 -0.72 12.88 8 0 -6 6.02 11.38 -8 0 6 0.77 7.46 8 0 -7 -10.64 14.66 -8 0 7 3.09 7.72 8 0 -7 2.79 11.94 8 0 -8 235.01 20.48 -8 0 8 218.09 13.6 8 0 -9 -1.07 13.61 8 0 -10 10.76 14.67 8 0 -11 -10.75 15.79 8 0 -12 76.9 18.38 8 0 -13 -8.64 17.76 8 -2 0 14.84 10.43 8 2 0 11.03 9.9 8 -2 0 -0.42 8.7 -8 2 0 11.27 7.73 8 2 1 206.09 14.88 8 -2 -1 194.83 16.33 8 2 -1 213.34 16.01 -8 2 1 167.65 12.53 -8 2 -1 159.28 12.11 8 -2 1 198.5 13.46 8 -2 -1 190 14.47 8 -2 -2 -0.4 10.42 8 2 -2 5.73 10.42 8 -2 -2 -12.25 10.43 -8 2 2 2.58 7.46 8 -2 -3 98.77 14.11 8 2 -3 96.89 13.78 -8 2 3 89.26 10.24 -8 -2 3 92.73 9.94 8 -2 -3 103.58 12.73 8 -2 -4 1.3 11.67 8 2 -4 -3.93 10.84 8 -2 -4 13.72 9.52 8 2 -4 9.29 10.51 -8 -2 4 5.39 7.42 -8 2 4 3.28 7.16 8 -2 -5 5.98 12.19 8 2 -5 9.33 12.51 8 -2 -5 26.83 10.93 8 2 -5 11.34 11.36 -8 -2 5 13.34 7.79 -8 2 5 13 8.07 8 -2 -6 -7.57 13.7 8 2 -6 -3.29 12.97 8 -2 -6 13.58 11.64 8 2 -6 9.98 12.04 -8 -2 6 5.02 7.86 -8 2 6 8.78 7.69 8 -2 -7 28.41 14.39 8 2 -7 20.16 14.23 8 -2 -7 33.08 12.94 8 2 -7 23.42 13.73 -8 2 7 11.45 7.94 8 -2 -8 -1.35 15.34 -8 2 8 0.4 8.06 8 -2 -8 4.54 12.29 8 2 -8 -12.8 14.48 8 2 -9 245.62 22.34 8 -2 -9 257.5 21.12 -8 2 9 243.94 14.73 8 2 -10 -6.94 16.66 8 -2 -10 -6.17 14.34 8 2 -11 32.9 17.14 8 -2 -11 51.36 16.15 8 2 -12 -17.85 18.84 8 -2 -12 -2.96 15.38 8 2 -13 -17.08 20.19 8 -4 0 463.61 22.21 8 4 0 457.75 21.09 -8 4 0 405.16 18.42 8 -4 0 430.58 19.63 8 4 1 18.42 9.52 8 -4 -1 8.92 10.97 8 4 -1 13.47 9.98 8 -4 -1 2.6 9.29 8 -4 1 8.65 8.43 -8 4 -1 8.51 7.73 -8 4 1 2.39 7.25 8 -4 -2 18.38 11 8 4 -2 10.12 10.1 8 -4 -2 -5.85 10.71 8 -4 2 10.06 8.49 -8 4 -2 8.15 7.6 -8 4 2 5.88 7.83 8 -4 -3 12.33 11.6 8 4 -3 -5.05 10.48 8 -4 -3 -10.59 11.08 8 -4 3 9.99 8.18 -8 4 -3 2.7 7.58 -8 4 3 -0.4 7.49 8 -4 -4 42.29 13.04 8 4 -4 35.67 11.95 8 -4 -4 30.67 11.15 -8 4 4 31.4 8.48 8 -4 -5 3 12.19 8 4 -5 -3.45 12.1 8 -4 -5 7.93 9.98 -8 4 5 -0.13 7.6 -8 -4 5 6.9 7.64 8 -4 -6 1.22 13.17 8 4 -6 7.73 12.52 8 -4 -6 16.88 11.34 -8 4 6 10.89 8.27 8 -4 -7 11.28 13.67 8 4 -7 0.24 13.16 8 -4 -7 20.58 12.11 8 4 -7 -3.26 13.74 -8 4 7 9.15 8.27 8 -4 -8 199.75 21.01 -8 4 8 186.98 13.46 8 4 -8 173.92 19.99 8 -4 -8 199.66 17.63 8 -4 -9 -2.54 16 8 4 -9 -10.45 17.22 8 -4 -9 6.25 12.25 -8 4 9 1.83 8.61 8 4 -10 -1.29 17.55 8 -4 -10 39.28 14.43 -8 4 10 13.33 8.9 8 4 -11 -13.17 19.24 8 -4 -11 -5.02 13.72 8 4 -12 72.52 21.04 8 -4 -12 92.98 17.98 8 4 -13 29.33 19.23 8 -6 0 25.64 11.04 8 -6 0 8.48 9.26 -8 6 0 9.29 7.98 8 -6 -1 145.64 14.91 -8 6 -1 113.91 11.33 -8 6 1 117.23 11.31 8 -6 1 129.33 12.12 8 -6 -1 141 13.5 8 -6 -2 18.94 11.81 8 -6 -2 -1.48 10.11 8 -6 2 25.7 9.53 -8 6 -2 9.17 8.21 -8 6 2 13.16 8.28 8 6 -3 84.21 12.65 8 -6 -3 89.42 14.53 8 -6 -3 75.07 12.86 -8 6 3 77.09 10.25 -8 6 -3 77.44 10.26 8 -6 3 93.87 10.88 -8 6 4 -0.83 7.92 -8 6 -4 4.65 7.93 8 -6 -4 9.68 11.88 8 6 -4 3.46 11.15 8 -6 -4 -8.48 11.9 8 -6 4 9.41 9.23 -8 6 5 13.73 8.49 8 -6 -5 3.43 12.24 8 6 -5 7.83 11.73 8 -6 -5 0.19 11.62 8 -6 5 25.38 9.29 -8 6 6 1.28 8.37 8 -6 -6 3.37 12.94 8 6 -6 -7.23 12.65 8 -6 -6 23.32 11.3 -8 6 7 15.04 8.62 8 -6 -7 3.32 14.02 8 -6 -7 43.34 12.45 8 -6 -8 4 14.66 8 -6 -8 25.84 12.4 8 -6 -9 162 20.16 8 -6 -9 190.09 17.71 8 -6 -10 -5.22 15.92 8 -6 -10 15.32 13.06 8 6 -11 85.81 20.67 8 -6 -11 70.78 15.39 8 6 -12 22.56 19.93 8 6 -13 42.82 22.21 -8 8 0 261.41 15.67 8 -8 0 295.19 16.53 -8 8 -1 20.77 8.83 -8 8 1 21.66 8.84 8 -8 -1 36.84 11.93 8 -8 1 23.21 9.68 8 -8 -1 18.96 10.31 -8 8 2 7.62 8.45 -8 8 -2 8.04 8.15 8 -8 -2 25.1 12.22 8 -8 -2 6.37 10.14 8 -8 2 15.49 9.29 -8 8 3 -0.15 8.37 -8 8 -3 2.81 8.48 8 -8 -3 4.8 11.87 8 -8 -3 -6.64 10.68 8 -8 3 5.56 9.35 -8 8 4 50.28 9.87 -8 8 -4 45.62 9.47 8 -8 -4 54.03 13.63 8 -8 -4 49.64 12.56 8 -8 4 45.78 10.87 8 -8 -5 14.82 12.77 8 -8 -5 -5.45 12.31 8 -8 5 14.52 9.81 -8 8 5 7.44 8.35 -8 8 -5 1.5 8.15 8 -8 -6 3.08 13.01 8 -8 -6 -6.35 12.51 8 -8 6 20.86 10.23 -8 8 6 0.15 8.6 8 -8 -7 21.08 13.87 8 -8 -7 27.37 11.88 8 -8 -8 138.67 15.48 8 -8 -8 118.05 18 8 -8 -9 8.46 14.81 8 -8 -9 36.37 12.64 8 -8 -10 -11.59 16.45 8 -8 -10 30.96 13.12 8 -8 -11 -10.6 16.87 8 -8 -11 14.2 13.03 8 -10 0 33.95 10.55 -8 10 0 18.84 9.06 8 -10 -1 66.43 11.36 8 -10 1 73.03 11.8 -8 10 1 54.67 9.98 -8 10 -1 60.32 10.24 -8 10 2 7.93 9 -8 10 -2 11.85 8.74 8 -10 -2 20.14 12.03 8 -10 2 27.05 10.32 8 -10 -2 16.98 10.77 -8 10 3 57.23 10.52 -8 10 -3 60.05 10.12 8 -10 -3 77.64 14.3 8 -10 -3 61.29 12.03 8 -10 3 59.06 11.65 -8 10 4 9.64 8.96 -8 10 -4 19.85 8.98 8 -10 -4 26.56 13.33 8 -10 -4 13.98 11.69 8 -10 4 24.04 10.35 8 -10 -5 36.72 13.33 8 -10 -5 16.76 11.91 8 -10 5 36.55 10.85 -8 10 -5 18.44 8.87 8 -10 -6 3.27 12.46 8 -10 -6 -5.77 12.79 8 -10 6 26.23 10.98 8 -10 -7 11.85 13.51 8 -10 -7 -4.94 13.24 8 -10 -8 31.06 14.94 8 -10 -8 9.84 12.9 8 -10 -9 91.94 17.35 8 -10 -9 110.35 14.92 8 -10 -10 -3.57 15.3 8 -10 -10 18.02 12.15 -8 12 0 114.02 12.16 8 -12 0 118.93 13.19 -8 12 1 19.14 9.46 -8 12 -1 21.87 9.39 8 -12 1 37.61 11.35 8 -12 -1 25.84 11.16 -8 12 2 2.47 8.73 -8 12 -2 7.49 9.11 8 -12 2 3.25 10.53 8 -12 -2 17.9 11.04 -8 12 3 -2.02 9.07 -8 12 -3 5.8 9.1 8 -12 -3 16.41 12.19 8 -12 3 11.73 10.57 8 -12 -3 2.59 10.67 8 -12 -4 50.26 13.66 8 -12 -4 22.16 12.02 8 -12 4 41.81 11.8 -8 12 -4 33.59 9.93 8 -12 -5 18.68 13.51 8 -12 -5 11.82 12.16 8 -12 5 34.17 11.8 -8 12 -5 16.22 9.53 8 -12 -6 15.46 13.06 8 -12 -6 1.56 12.11 8 -12 6 33.56 11.59 -8 12 -6 9.24 8.88 8 -12 -7 30.82 14.39 8 -12 -7 20.86 12.77 8 -12 -8 71.34 16.06 8 -12 -8 69.88 14.91 8 -12 -9 2.79 14.07 -8 14 0 8.63 9.47 8 -14 0 35.23 11.69 -8 14 1 25.22 10.21 -8 14 -1 30.71 10.13 8 -14 1 24.38 12.09 8 -14 -1 47.9 11.78 -8 14 2 3.52 9.32 -8 14 -2 3.24 9.19 8 -14 2 13.58 11.71 8 -14 -2 22.14 11.43 -8 14 3 30.86 10.45 -8 14 -3 36.43 10.38 8 -14 3 53.68 12.48 8 -14 -3 58.37 12.37 8 -14 -4 35.26 13.61 8 -14 -4 28.85 11.87 8 -14 4 39.21 12.33 -8 14 -4 8.35 9.55 8 -14 -5 31.76 13.93 8 -14 -5 8.49 11.85 8 -14 5 43.74 12.5 -8 14 -5 13.1 10 8 -14 -6 6.71 13.64 8 -14 -6 -0.58 12.01 8 -14 -7 10 13.46 8 -14 -8 29.86 14.82 -8 16 0 47.58 11.47 -8 16 -1 12.45 10.09 -8 16 1 15.36 10.34 -8 16 2 -1.49 9.88 -8 16 -2 5.71 9.96 -8 16 -3 6.5 9.91 9 1 0 14.16 11.19 9 -1 -1 18.85 12.44 9 1 -1 23.62 12.19 -9 1 1 16.75 9.05 9 -1 -2 78.29 14.66 9 1 -2 67.96 14.53 -9 1 2 55.37 10.06 9 -1 -3 38.07 14.14 9 1 -3 44.28 13.84 -9 -1 3 41.79 9.74 -9 1 3 26.92 9.49 9 -1 -4 3.26 13.21 9 1 -4 1.81 12.67 -9 -1 4 1.55 8.57 -9 1 4 -2.63 8.63 9 -1 -5 13.09 14.14 9 1 -5 22.75 14.02 9 -1 -5 41.43 12.21 -9 -1 5 29.14 9.45 -9 1 5 24.1 9.42 9 -1 -6 100.04 17.72 9 1 -6 105.58 17.68 -9 1 6 83.73 11.41 -9 -1 6 100.12 11.92 9 -1 -6 105.27 14.81 -9 1 7 37.19 10.07 9 -1 -7 41.59 16.45 9 1 -7 51.48 16.49 9 -1 -7 52.88 14.31 9 -1 -8 -1.42 16.05 9 1 -8 -8.11 16.14 9 -1 -8 8.38 13.81 9 1 -8 17 14.42 9 -1 -9 17.27 17.1 9 1 -9 6.46 16.96 9 -1 -9 29.04 15 9 1 -9 21.07 15.59 9 1 -10 39.51 17.39 -9 3 0 4.51 8.75 9 3 0 16.41 11.03 -9 3 1 24.3 9.51 9 -3 -1 33.22 12.8 9 3 -1 33.91 12.22 -9 3 2 23.35 9.38 9 -3 -2 45.88 14.38 9 3 -2 41.59 13.09 9 -3 -2 29.56 11.97 -9 3 3 48.19 10.17 9 -3 -3 60.61 15.26 9 3 -3 48.75 13.75 9 -3 -3 42.98 12.8 -9 3 4 8.84 8.82 9 -3 -4 7.36 13.08 9 3 -4 1.09 12.47 9 -3 -4 -8.98 13.11 -9 3 5 34.73 9.91 9 -3 -5 34.71 14.57 9 3 -5 33.17 14.12 9 -3 -5 39.29 13.01 9 -3 -6 68.46 16.71 9 3 -6 58.31 15.87 9 -3 -6 86.07 14.12 -9 3 6 55.18 10.76 9 -3 -7 58.7 16.7 9 3 -7 55.83 16.47 9 -3 -7 63.12 13.92 -9 3 7 59.94 10.9 9 -3 -8 2.29 16.09 9 3 -8 0.54 15.7 9 -3 -8 9.25 12.95 -9 3 8 0.3 9.15 9 3 -9 9.13 16.07 9 -3 -9 35.99 14.91 9 -5 0 5.37 10.02 -9 5 0 0.3 8.68 9 -5 -1 18.48 12.52 9 -5 -1 12.99 11.03 -9 5 -1 12.98 9.31 -9 5 1 7.69 9.22 9 -5 -2 82.34 14.95 9 -5 -2 59.11 12.74 -9 5 -2 47.4 10.25 -9 5 2 50.51 10.31 9 -5 -3 33.08 13.99 9 -5 -3 19.11 12.06 -9 5 3 24.01 9.63 9 -5 -4 4.11 13.03 9 -5 -4 -2.56 13.07 -9 5 4 1.06 9.07 9 -5 -5 16.93 14.49 9 -5 -5 0.62 13.2 -9 5 5 11.35 9.42 -9 5 6 95.75 11.99 9 -5 -6 81.93 15.25 9 -5 -6 104.49 17.46 9 5 -6 98.9 16.74 -9 5 7 16.25 9.43 9 -5 -7 54.36 13.63 9 -5 -7 18.56 15.39 9 5 -7 10.74 15.01 -9 5 8 -4.71 9.65 9 -5 -8 22.92 12.94 9 5 -8 4.46 15.62 -9 5 9 17.11 10.39 9 5 -9 8.85 16.22 -9 7 0 2.78 8.97 9 -7 0 11.4 10.57 -9 7 -1 24.7 10 -9 7 1 18.61 9.91 9 -7 1 35.75 11.23 9 -7 -1 39.81 12.01 -9 7 -2 20.45 9.86 -9 7 2 19.82 9.6 9 -7 -2 22.47 11.97 9 -7 2 32.87 10.58 9 -7 -2 28.47 13.41 -9 7 -3 43.62 10.45 -9 7 3 53.3 10.87 9 -7 -3 51.68 12.8 9 -7 -3 61.39 15.39 -9 7 4 2.01 9.41 9 -7 -4 -0.39 12.65 9 -7 -4 5.44 13.75 -9 7 5 33.31 10.2 9 -7 -5 24.65 13.32 9 -7 -5 50.33 15.64 -9 7 6 22.15 9.78 9 -7 -6 9.26 13.64 9 -7 -6 38.95 15.83 -9 7 7 44.54 10.94 9 -7 -7 30.95 14.29 -9 9 0 1.27 9.18 9 -9 0 13.74 11.22 -9 9 -1 3.44 9.45 -9 9 1 6.2 9.73 9 -9 1 14.89 11.12 9 -9 -1 2.38 11.24 -9 9 -2 59.24 10.98 -9 9 2 55.41 11.3 9 -9 2 72.28 12.35 9 -9 -2 65.67 13.14 9 -9 -2 74.23 14.66 -9 9 -3 14.83 9.82 -9 9 3 7.59 9.63 9 -9 -3 9.81 11.72 9 -9 3 14.07 11.8 9 -9 -3 22.96 13.97 -9 9 4 0.16 9.36 -9 9 -4 6.16 9.86 9 -9 -4 -7.79 12.49 9 -9 4 13.61 11.09 9 -9 -4 4.44 14.01 9 -9 -5 -3.04 13.13 9 -11 0 15.1 11.35 9 -11 1 42.02 12.02 9 -11 -1 36.32 12.23 -9 11 -1 20.54 10.25 9 -11 2 13.23 11.96 9 -11 -2 16.26 12.28 -9 11 -2 6.64 10.13 9 -11 3 49.48 12.53 9 -11 4 18.76 12.35 9 -11 5 61.3 13.18 10 2 -1 40.23 14.06 10 2 -2 25.95 14.23 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 Br1 Bi1 Br1 96.18(5) . 12_655 ? Br1 Bi1 Br2 89.08(4) 12_655 . ? Br1 Bi1 Br2 89.08(4) . . ? Br1 Bi1 Br3 91.98(4) 12_655 . ? Br1 Bi1 Br3 91.98(4) . . ? Br1 Bi1 Br4 90.85(3) 12_655 . ? Br1 Bi1 Br4 172.93(3) 12_655 14_457 ? Br1 Bi1 Br4 90.85(3) . 14_457 ? Br1 Bi1 Br4 172.93(3) . . ? Br2 Bi1 Br3 178.42(5) . . ? Br2 Bi1 Br4 90.23(5) . . ? Br2 Bi1 Br4 90.23(5) . 14_457 ? Br3 Bi1 Br4 88.57(5) . . ? Br3 Bi1 Br4 88.57(5) . 14_457 ? Br4 Bi1 Br4 82.120(15) . 14_457 ? Bi1 Br4 Bi1 164.33(7) . 14_557 ? H1A N1 H1B 109.5 . . ? H1A N1 H1C 109.5 . . ? H1B N1 H1C 109.5 . . ? C2 N1 H1A 109.5 . . ? C2 N1 H1B 109.5 . . ? C2 N1 H1C 109.5 . . ? N1 C2 H2A 107.7 . . ? N1 C2 H2B 107.7 . . ? H2A C2 H2B 107.1 . . ? C1 C2 N1 118.5(17) . . ? C1 C2 H2A 107.7 . . ? C1 C2 H2B 107.7 . . ? C2 C1 H1D 109.5 . . ? C2 C1 H1E 109.5 . . ? C2 C1 H1F 109.5 . . ? H1D C1 H1E 109.5 . . ? H1D C1 H1F 109.5 . . ? H1E C1 H1F 109.5 . . ? H2C N2 H2D 109.5 . . ? H2C N2 H2E 109.5 . . ? H2D N2 H2E 109.5 . . ? C4 N2 H2C 109.5 . . ? C4 N2 H2D 109.5 . . ? C4 N2 H2E 109.5 . . ? N2 C4 H4A 109.5 . . ? N2 C4 H4B 109.5 . . ? H4A C4 H4B 108.1 . . ? C3 C4 N2 110.6 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? C4 C3 H3A 109.5 . . ? C4 C3 H3B 109.5 . . ? C4 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Bi1 Br1 2.7159(10) . ? Bi1 Br1 2.7160(10) 12_655 ? Bi1 Br2 2.8224(15) . ? Bi1 Br3 2.8377(15) . ? Bi1 Br4 3.0045(5) . ? Bi1 Br4 3.0045(5) 14_457 ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N1 H1C 0.8900 . ? N1 C2 1.445(18) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2 C1 1.38(2) . ? C1 H1D 0.9600 . ? C1 H1E 0.9600 . ? C1 H1F 0.9600 . ? N2 H2C 0.8900 . ? N2 H2D 0.8900 . ? N2 H2E 0.8900 . ? N2 C4 1.5320 . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C4 C3 1.5189 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ?