#------------------------------------------------------------------------------ #$Date: 2023-12-03 01:40:56 +0200 (Sun, 03 Dec 2023) $ #$Revision: 287949 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247807.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_7247807 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 Structural and Optical Properties ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE01019H _journal_year 2023 _chemical_formula_moiety 'Bi Br1.188 Cl3.812, C4 H16 N2' _chemical_formula_sum 'C4 H16 Bi Br1.18 Cl3.82 N2' _chemical_formula_weight 531.05 _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 7.6366(2) _cell_length_b 22.1176(8) _cell_length_c 17.8909(5) _cell_measurement_reflns_used 4550 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.0120 _cell_measurement_theta_min 1.8340 _cell_volume 3021.83(16) _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 1.000 _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 14.00 39.00 0.50 163.05 -- 10.00 47.00 25.00 50 2 \w -42.00 -17.00 0.50 163.05 -- 10.00 -47.00-124.00 50 3 \w 5.00 30.00 0.50 163.05 -- -10.20 47.00 25.00 50 4 \w -63.00 -38.00 0.50 163.05 -- -10.20 -47.00-124.00 50 5 \w 41.00 67.00 0.50 163.05 -- 10.00 77.00 90.00 52 6 \w -11.00 15.00 0.50 163.05 -- 10.00 77.00-180.00 52 7 \w 48.00 99.00 0.50 163.05 -- 10.00 77.00-180.00 102 8 \w -63.00 47.00 0.50 163.05 -- 10.00 -38.00 60.00 220 9 \w 39.00 70.00 0.50 163.05 -- 10.00 77.00-120.00 62 10 \w -11.00 23.50 0.50 163.05 -- 10.00 77.00 90.00 69 ; _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 -0.0349614000 _diffrn_orient_matrix_UB_12 -0.0295378000 _diffrn_orient_matrix_UB_13 -0.0040745000 _diffrn_orient_matrix_UB_21 0.0417812000 _diffrn_orient_matrix_UB_22 -0.0027058000 _diffrn_orient_matrix_UB_23 -0.0352577000 _diffrn_orient_matrix_UB_31 0.0752308000 _diffrn_orient_matrix_UB_32 -0.0121907000 _diffrn_orient_matrix_UB_33 0.0176646000 _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 0.0435 _diffrn_reflns_av_unetI/netI 0.0452 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.961 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 9731 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.961 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.031 _diffrn_reflns_theta_min 1.841 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 15.440 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.18276 _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 2.335 _exptl_crystal_description crystalline _exptl_crystal_F_000 1946 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.075 _refine_diff_density_min -0.660 _refine_diff_density_rms 0.136 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.975 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 79 _refine_ls_number_reflns 1719 _refine_ls_number_restraints 21 _refine_ls_restrained_S_all 0.970 _refine_ls_R_factor_all 0.0627 _refine_ls_R_factor_gt 0.0351 _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^)+(0.0379P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0668 _refine_ls_wR_factor_ref 0.0719 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1241 _reflns_number_total 1719 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL ab259d_070222_a.res in Cmca ab259d_070222.res created by SHELXL-2018/3 at 16:30:55 on 01-Jun-2023 REM Old TITL AB259D_070222 in Cmce REM SHELXT solution in Cmca: R1 0.173, Rweak 0.016, Alpha 0.039 REM 0.331 for 98 systematic absences, Orientation as input REM Formula found by SHELXT: N1 N Cl5 Bi CELL 0.71073 7.6366 22.1176 17.8909 90 90 90 ZERR 8 0.0002 0.0008 0.0005 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 Cl N UNIT 32 128 8 9.47 30.53 16 EADP Cl4 Br4 EADP Cl2 Br2 EADP Cl1 Br1 EADP Cl3 Br3 SIMU 0.02 0.04 2 N1 C2 C1 RIGU 0.01 0.01 N1 C2 C1 EXYZ Cl4 Br4 EXYZ Cl2 Br2 EXYZ Cl1 Br1 EXYZ Cl3 Br3 L.S. 10 PLAN 6 CONF list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.037900 FVAR 0.10051 0.88958 0.75597 0.73667 0.69268 BI1 3 0.500000 0.364900 0.367052 10.50000 0.03917 0.06507 = 0.04024 0.00869 0.00000 0.00000 PART 7 CL1 5 0.752191 0.379297 0.466047 41.00000 0.07088 0.13136 = 0.07824 0.00606 -0.02861 -0.01665 PART 9 CL3 5 0.500000 0.487351 0.335456 50.50000 0.17267 0.06196 = 0.07971 0.01454 0.00000 0.00000 PART 5 CL2 5 0.500000 0.244745 0.400326 30.50000 0.12600 0.06373 = 0.09893 0.01923 0.00000 0.00000 PART 3 CL4 5 0.250000 0.347578 0.250000 20.50000 0.10899 0.14459 = 0.13005 0.00000 -0.08233 0.00000 PART 0 N2 6 0.500000 0.467990 0.149956 10.50000 0.12316 0.07014 = 0.06822 0.00221 0.00000 0.00000 PART -1 AFIX 33 H2A 2 0.500000 0.438274 0.116414 10.50000 -1.20000 H2B 2 0.595158 0.465106 0.178454 10.50000 -1.20000 H2C 2 0.404842 0.465106 0.178454 10.50000 -1.20000 AFIX 0 PART 0 C3 1 0.500000 0.577390 0.150626 10.50000 0.40852 0.05565 = 0.09513 -0.00653 0.00000 0.00000 PART -1 AFIX 33 H3A 2 0.500000 0.610988 0.116656 10.50000 -1.50000 H3B 2 0.397358 0.579144 0.181530 10.50000 -1.50000 H3C 2 0.602642 0.579144 0.181530 10.50000 -1.50000 AFIX 0 PART 0 C4 1 0.500000 0.525674 0.111829 10.50000 0.25468 0.09579 = 0.09791 0.03320 0.00000 0.00000 AFIX 23 H4A 2 0.601992 0.526385 0.079526 10.50000 -1.20000 H4B 2 0.398008 0.526385 0.079526 10.50000 -1.20000 AFIX 0 PART 4 BR4 4 0.250000 0.347578 0.250000 -20.50000 0.10899 0.14459 = 0.13005 0.00000 -0.08233 0.00000 PART 6 BR2 4 0.500000 0.244745 0.400326 -30.50000 0.12600 0.06373 = 0.09893 0.01923 0.00000 0.00000 PART 8 BR1 4 0.752191 0.379297 0.466047 -41.00000 0.07088 0.13136 = 0.07824 0.00606 -0.02861 -0.01665 PART 10 BR3 4 0.500000 0.487351 0.335456 -50.50000 0.17267 0.06196 = 0.07971 0.01454 0.00000 0.00000 PART -1 AFIX 6 N1 6 0.458671 0.244271 0.590018 10.50000 0.05015 0.15736 = 0.16213 -0.06258 0.00119 0.02142 AFIX 33 H1A 2 0.522760 0.228036 0.553638 10.50000 -1.20000 H1B 2 0.439447 0.216709 0.625321 10.50000 -1.20000 H1C 2 0.356782 0.256773 0.571461 10.50000 -1.20000 AFIX 5 C2 1 0.556824 0.298139 0.623811 10.50000 0.07871 0.17668 = 0.19012 -0.04992 -0.01627 0.01062 AFIX 23 H2D 2 0.668633 0.284651 0.643401 10.50000 -1.20000 H2E 2 0.579316 0.327939 0.585208 10.50000 -1.20000 AFIX 5 C1 1 0.450373 0.326799 0.686160 10.50000 0.08719 0.15492 = 0.13937 -0.04806 -0.02489 -0.02962 AFIX 33 H1D 2 0.513812 0.360413 0.706634 10.50000 -1.50000 H1E 2 0.340429 0.340657 0.666579 10.50000 -1.50000 H1F 2 0.429596 0.297442 0.724675 10.50000 -1.50000 AFIX 0 HKLF 4 REM ab259d_070222_a.res in Cmca REM wR2 = 0.0719, GooF = S = 0.975, Restrained GooF = 0.970 for all data REM R1 = 0.0351 for 1241 Fo > 4sig(Fo) and 0.0627 for all 1719 data REM 79 parameters refined using 21 restraints END WGHT 0.0379 0.0000 REM Highest difference peak 1.075, deepest hole -0.660, 1-sigma level 0.136 Q1 1 0.3658 0.3618 0.3645 11.00000 0.05 1.07 Q2 1 0.5000 0.2621 0.6536 10.50000 0.05 0.93 Q3 1 0.7424 0.3618 0.3642 11.00000 0.05 0.74 Q4 1 0.5000 0.5170 0.0963 10.50000 0.05 0.70 Q5 1 0.5000 0.3037 0.6034 10.50000 0.05 0.57 Q6 1 0.5000 0.3975 0.3567 10.50000 0.05 0.53 REM The information below was added by Olex2. REM REM R1 = 0.0351 for 1241 Fo > 4sig(Fo) and 0.0627 for all 10161 data REM 79 parameters refined using n/a restraints REM Highest difference peak 1.07, deepest hole -0.66 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0627 REM R1_gt = 0.0351 REM wR_ref = 0.0719 REM GOOF = 0.975 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 10161 REM Reflections_gt = 1241 REM Parameters = 79 REM Hole = -0.66 REM Peak = 1.07 REM Flack = n/a ; _cod_data_source_file d3ce01019h2.cif _cod_data_source_block ab259d_070222 _cod_original_sg_symbol_Hall '-C 2bc 2' _cod_database_code 7247807 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula (C2H5NH3)2BiCl4Br _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 99.72 _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. Shared sites {Cl4, Br4} {Cl2, Br2} {Cl1, Br1} {Cl3, Br3} 3. Uiso/Uaniso restraints and constraints N1 \\sim C2 \\sim C1: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A Uanis(Cl4) = Uanis(Br4) Uanis(Cl2) = Uanis(Br2) Uanis(Cl1) = Uanis(Br1) Uanis(Cl3) = Uanis(Br3) 4. Rigid body (RIGU) restrains N1, C2, C1 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Others Sof(Br4)=0.5*(1-FVAR(2)) Sof(Cl4)=0.5*FVAR(2) Sof(Br2)=0.5*(1-FVAR(3)) Sof(Cl2)=0.5*FVAR(3) Sof(Br1)=1-FVAR(3) Sof(Cl1)=FVAR(3) Sof(Br3)=0.5*(1-FVAR(5)) Sof(Cl3)=0.5*FVAR(5) Fixed Sof: H2B(0.5) H2C(0.5) H3B(0.5) H3C(0.5) H4A(0.5) H4B(0.5) N1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2D(0.5) H2E(0.5) C1(0.5) H1D(0.5) H1E(0.5) H1F(0.5) 6.a Free rotating group: N1(C2,C1) 6.b Secondary CH2 refined with riding coordinates: C4(H4A,H4B), C2(H2D,H2E) 6.c Me refined with riding coordinates: N2(H2A,H2B,H2C), C3(H3A,H3B,H3C), N1(H1A,H1B,H1C), C1(H1D,H1E,H1F) ; _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 3.998 _oxdiff_exptl_absorpt_empirical_full_min 0.533 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 0.36490(2) 0.36705(2) 0.04816(15) Uani 1 2 d S T P . . Cl1 Cl 0.75219(17) 0.37930(7) 0.46605(8) 0.0935(7) Uani 0.737(5) 1 d . . P A 7 Cl3 Cl 0.500000 0.48735(9) 0.33546(12) 0.1048(11) Uani 0.693(7) 2 d S T P A 9 Cl2 Cl 0.500000 0.24474(9) 0.40033(14) 0.0962(11) Uani 0.756(8) 2 d S T P A 5 Cl4 Cl 0.250000 0.34758(15) 0.250000 0.1279(17) Uani 0.890(8) 2 d S T P A 3 N2 N 0.500000 0.4680(4) 0.1500(4) 0.087(3) Uani 1 2 d S T P . . H2A H 0.500000 0.438274 0.116414 0.105 Uiso 0.5 1 calc R U P B -1 H2B H 0.595158 0.465106 0.178454 0.105 Uiso 0.5 1 calc R U P B -1 H2C H 0.404842 0.465106 0.178454 0.105 Uiso 0.5 1 calc R U P B -1 C3 C 0.500000 0.5774(6) 0.1506(7) 0.186(9) Uani 1 2 d S T P . . H3A H 0.500000 0.610988 0.116656 0.280 Uiso 0.5 1 calc R U P C -1 H3B H 0.397358 0.579144 0.181530 0.280 Uiso 0.5 1 calc R U P C -1 H3C H 0.602642 0.579144 0.181530 0.280 Uiso 0.5 1 calc R U P C -1 C4 C 0.500000 0.5257(7) 0.1118(8) 0.149(7) Uani 1 2 d S T P . . H4A H 0.601992 0.526385 0.079526 0.179 Uiso 0.5 1 calc R U P . . H4B H 0.398008 0.526385 0.079526 0.179 Uiso 0.5 1 calc R U P . . Br4 Br 0.250000 0.34758(15) 0.250000 0.1279(17) Uani 0.110(8) 2 d S T P A 4 Br2 Br 0.500000 0.24474(9) 0.40033(14) 0.0962(11) Uani 0.244(8) 2 d S T P A 6 Br1 Br 0.75219(17) 0.37930(7) 0.46605(8) 0.0935(7) Uani 0.263(5) 1 d . . P A 8 Br3 Br 0.500000 0.48735(9) 0.33546(12) 0.1048(11) Uani 0.307(7) 2 d S T P A 10 N1 N 0.4587(16) 0.2443(7) 0.5900(7) 0.123(6) Uani 0.5 1 d G U P D -1 H1A H 0.522760 0.228036 0.553638 0.148 Uiso 0.5 1 calc R U P D -1 H1B H 0.439447 0.216709 0.625321 0.148 Uiso 0.5 1 calc R U P D -1 H1C H 0.356782 0.256773 0.571461 0.148 Uiso 0.5 1 calc R U P D -1 C2 C 0.5568(15) 0.2981(8) 0.6238(7) 0.149(8) Uani 0.5 1 d G U P D -1 H2D H 0.668633 0.284651 0.643401 0.178 Uiso 0.5 1 calc R U P D -1 H2E H 0.579316 0.327939 0.585208 0.178 Uiso 0.5 1 calc R U P D -1 C1 C 0.4504(18) 0.3268(7) 0.6862(7) 0.127(7) Uani 0.5 1 d G U P D -1 H1D H 0.513812 0.360413 0.706634 0.191 Uiso 0.5 1 calc R U P D -1 H1E H 0.340429 0.340657 0.666579 0.191 Uiso 0.5 1 calc R U P D -1 H1F H 0.429596 0.297442 0.724675 0.191 Uiso 0.5 1 calc R U P D -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 0.03917(19) 0.0651(3) 0.0402(2) 0.00869(17) 0.000 0.000 Cl1 0.0709(9) 0.1314(15) 0.0782(10) 0.0061(8) -0.0286(7) -0.0167(9) Cl3 0.173(2) 0.0620(14) 0.0797(15) 0.0145(12) 0.000 0.000 Cl2 0.126(2) 0.0637(16) 0.0989(17) 0.0192(13) 0.000 0.000 Cl4 0.109(2) 0.145(3) 0.130(3) 0.000 -0.082(2) 0.000 N2 0.123(8) 0.070(7) 0.068(5) 0.002(5) 0.000 0.000 C3 0.41(3) 0.056(10) 0.095(11) -0.007(9) 0.000 0.000 C4 0.25(2) 0.096(12) 0.098(10) 0.033(10) 0.000 0.000 Br4 0.109(2) 0.145(3) 0.130(3) 0.000 -0.082(2) 0.000 Br2 0.126(2) 0.0637(16) 0.0989(17) 0.0192(13) 0.000 0.000 Br1 0.0709(9) 0.1314(15) 0.0782(10) 0.0061(8) -0.0286(7) -0.0167(9) Br3 0.173(2) 0.0620(14) 0.0797(15) 0.0145(12) 0.000 0.000 N1 0.050(12) 0.157(12) 0.162(10) -0.063(10) 0.001(7) 0.021(8) C2 0.079(14) 0.177(19) 0.190(18) -0.050(14) -0.016(10) 0.011(10) C1 0.087(17) 0.155(16) 0.139(14) -0.048(12) -0.025(9) -0.030(10) 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' Cl Cl 0.1484 0.1585 '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 4.46 0.63 0 0 2 5.21 0.71 0 0 -2 5.06 0.7 0 0 2 4.57 0.66 0 0 -2 0.9 2.2 0 0 -3 -2.22 2.98 0 0 3 -0.51 1.67 0 0 -3 -2.78 3.94 0 0 -3 0.2 0.74 0 0 3 -0.06 0.65 0 0 -3 0.08 0.75 0 0 4 4123.41 121.03 0 0 -4 4203.48 120.94 0 0 -4 4296.8 126.95 0 0 -4 4340.73 121.17 0 0 -4 4192.35 120.84 0 0 -4 3792.75 123.18 0 0 5 -1.4 2.13 0 0 -5 3.53 4.78 0 0 -5 -7.71 7.62 0 0 -5 -0.36 1.31 0 0 5 0.19 1.13 0 0 -5 0.61 1.38 0 0 -5 0.87 1.4 0 0 6 357.57 12.42 0 0 -6 358.55 12.25 0 0 -6 340.09 18.98 0 0 -6 374.09 12.66 0 0 -6 342.48 12.16 0 0 -6 411.98 14.91 0 0 6 407.14 13.31 0 0 7 -0.93 2.31 0 0 -7 3.35 4.09 0 0 -7 2.31 7.84 0 0 -7 0.35 1.97 0 0 -7 -0.11 1.68 0 0 -7 -0.81 1.82 0 0 -8 2087.46 70.3 0 0 -8 2121.61 61.89 0 0 -8 1988.82 61.03 0 0 -8 2278.27 62.6 0 0 -8 2079.99 61.47 0 0 -9 4.34 3.83 0 0 -9 3.99 9.34 0 0 -9 1.82 2.78 0 0 -9 0.63 2.29 0 0 -9 -0.56 2.67 0 0 -10 855.26 36.79 0 0 -10 784.2 27.81 0 0 -10 825.91 27.07 0 0 -10 972.22 27.82 0 0 -10 871.97 27.59 0 0 -11 -0.58 3.48 0 0 -11 4.78 10.57 0 0 -11 1.79 3.31 0 0 -11 0.84 2.86 0 0 -11 -1.94 3.21 0 0 -12 613.94 21.76 0 0 -12 672.15 22.5 0 0 -12 599.67 21.07 0 0 -12 624.77 21.71 0 0 -12 663.29 31.31 0 0 -13 -1.59 3.83 0 0 -13 1.97 4.07 0 0 -13 -0.48 3.51 0 0 -13 -1.57 3.71 0 0 -14 53.15 13.93 0 0 -14 31.19 5.09 0 0 -14 28.33 4.72 0 0 -15 0.14 4.39 0 0 -15 -1.44 4.26 0 0 -16 45.62 6.32 0 0 -16 82.81 15.66 0 0 -17 -6.66 6.08 0 0 -17 22.05 13.92 0 0 -18 257.56 21.93 0 0 -18 211.61 12.22 0 0 -19 1.84 6.55 0 0 -19 47.71 15.93 0 0 -20 51.68 8.31 0 0 -20 78.61 17.29 0 0 -21 -3.43 7.58 0 0 -21 21.66 15.96 0 0 -22 59.46 9.52 0 0 -22 76.79 17.68 0 -2 0 77.72 4.97 0 2 0 74.73 5.05 0 -2 -1 2531.39 69.98 0 2 1 2155.6 69.28 0 2 2 67.05 2.7 0 -2 -2 64.84 2.68 0 -2 2 49.18 4.55 0 2 -2 63.44 3.64 0 2 2 65.57 2.68 0 -2 -2 51.38 5.48 0 2 2 47.88 5.28 0 2 3 1470.79 41.77 0 -2 -3 1506.7 41.89 0 -2 -3 1290.39 46.93 0 2 -3 1606.64 44.65 0 -2 3 1456.85 41.18 0 2 -3 1465.95 41.17 0 2 3 1259.9 45.84 0 -2 -4 10.14 6.59 0 2 -4 18.4 5.26 0 2 4 18.75 1.66 0 2 4 18.26 1.71 0 -2 4 17.08 1.39 0 2 -4 19.65 1.29 0 2 4 18.99 4.6 0 -2 -4 11.5 6.87 0 -2 -4 16.25 1.6 0 -2 -5 149.95 6.01 0 2 -5 156.93 10.59 0 -2 -5 134.42 13.23 0 2 5 164.59 6.02 0 2 5 147.03 6.05 0 -2 5 150.02 5.52 0 2 -5 154.82 5.42 0 -2 -5 123.01 11.29 0 2 5 152.05 9.45 0 -2 -6 665.7 21.79 0 2 6 682.7 21.9 0 2 -6 751.36 27.64 0 -2 -6 643.29 30.37 0 -2 -6 738.52 21.93 0 2 6 714.29 21.77 0 -2 -6 688.55 22.27 0 2 -6 685.06 21.06 0 -2 6 661.28 21.24 0 -2 -6 647.74 27.04 0 2 -6 735.05 20.54 0 2 6 804.3 26.12 0 2 7 27.63 2.82 0 -2 -7 36.97 7.58 0 2 7 34.35 5.06 0 2 -7 33.75 7.89 0 -2 -7 28.45 9.38 0 -2 -7 30.38 2.92 0 -2 -7 34.97 3.11 0 -2 7 30.87 2.86 0 2 -7 31.11 2.48 0 -2 -7 34.18 3.38 0 2 -7 34.36 2.24 0 2 -7 33.99 3.11 0 2 8 109.87 5.82 0 2 -8 118.98 5.88 0 2 -8 117.01 10.98 0 -2 -8 86.88 13.05 0 -2 -8 111.39 6.14 0 2 -8 111.17 5.14 0 2 8 125.59 8.08 0 -2 -8 110.87 9.66 0 2 -8 122.29 4.62 0 -2 -8 121.26 5.98 0 -2 -8 110.39 5.8 0 2 9 3252.25 98.26 0 2 -9 3451.11 98.09 0 -2 -9 2991.86 108.02 0 2 -9 3515.72 105.62 0 -2 -9 3387.28 98.34 0 -2 -9 3281.19 98.14 0 2 -9 3376.06 97.13 0 -2 -9 3309.47 98.37 0 -2 -9 3639.14 101.66 0 2 9 3840.12 101.03 0 2 10 73.3 6.42 0 -2 -10 62.19 13.31 0 2 -10 72.85 10.61 0 2 -10 70.81 5.43 0 -2 -10 76.06 5.31 0 -2 -10 63.75 5.05 0 -2 -10 69.47 5.41 0 2 -10 69.37 4.42 0 -2 -10 81.8 7.74 0 2 10 65.47 5.12 0 2 -10 65.75 4.88 0 2 -11 132.86 7.3 0 2 -11 143.61 13.42 0 -2 -11 132.71 16.32 0 2 -11 131.53 7.74 0 -2 -11 147.55 7.63 0 -2 -11 130.11 7.38 0 2 -11 131.1 6.51 0 -2 -11 129.53 7.53 0 -2 -11 153.4 9.54 0 2 11 133.27 7.53 0 2 -12 19.47 4.24 0 2 12 24.72 4.35 0 -2 -12 28.91 6.16 0 -2 -12 41.31 14.21 0 2 -12 35.49 11.14 0 -2 -12 23.52 4.27 0 -2 -12 20.19 4.53 0 2 -12 25.64 3.57 0 2 -12 23.53 4.59 0 -2 -12 23.65 4.2 0 2 -13 531.31 26.95 0 -2 -13 520.1 29.44 0 2 -13 512.3 19.47 0 2 -13 495.75 17.59 0 -2 -13 501.8 18.7 0 2 -13 516.46 18.66 0 -2 -13 518.58 19.01 0 2 -14 1.01 4.51 0 2 -14 26.61 12.36 0 -2 -14 18.32 14.05 0 -2 -14 0.13 4.15 0 -2 -14 2.67 4.48 0 -2 -15 31.5 15.92 0 2 -15 21.39 11.91 0 -2 -15 3.16 4.72 0 -2 -15 5.08 4.73 0 2 -16 28.48 13.27 0 -2 -16 6.78 5.06 0 -2 -16 5.05 4.98 0 -2 -17 328.97 24.52 0 2 -17 329.29 22.16 0 -2 -17 280.61 14.16 0 2 -17 280.14 14.07 0 -2 -18 10.24 6.34 0 2 -18 10.31 5.95 0 2 -18 23 13.59 0 -2 -18 34.89 15.76 0 2 -19 26.2 6.87 0 -2 -19 18.9 6.79 0 2 -19 64.95 15.42 0 -2 -19 55.32 16.85 0 2 -20 2.11 6.92 0 -2 -20 -0.58 7.08 0 2 -20 19.8 14.08 0 -2 -21 194.11 21.56 0 2 -21 169.73 19.49 0 -2 -21 139.62 11.79 0 2 -21 142.24 11.83 0 2 -22 5.3 8.25 0 -2 -22 2.57 8.29 0 -2 -22 30.15 18.16 0 2 -22 -0.42 14.54 0 -4 0 2583.77 83.45 0 4 0 2533.07 83.81 0 -4 0 2893.34 80.64 0 4 0 2898.54 80.67 0 4 1 65.69 7.41 0 4 -1 72.52 6.21 0 -4 -1 50.76 7.35 0 4 -1 76.98 4.03 0 -4 1 61.28 5.34 0 4 -1 74.97 3.8 0 -4 1 78.94 3.89 0 4 -2 107.25 4.82 0 -4 2 111.91 3.78 0 -4 2 84.3 5.62 0 4 -2 120.64 4.07 0 -4 -2 107.48 9.75 0 -4 2 104.18 5.32 0 4 2 128.12 9.83 0 4 -2 111.88 6.55 0 4 -3 6.46 2.45 0 4 3 2.18 1.11 0 -4 -3 2.41 1.28 0 4 -3 1.92 0.67 0 -4 3 2.32 0.69 0 -4 3 2.44 1.23 0 -4 -3 -2.38 7.79 0 4 3 11.77 6.21 0 4 -3 2.08 1.92 0 4 -4 41.43 1.91 0 -4 -4 15.04 8.56 0 -4 -4 41.83 2.84 0 4 -4 47.83 4.43 0 -4 4 40.6 1.94 0 4 4 50.8 8.13 0 -4 -4 46.39 10.58 0 4 4 43.59 2.82 0 4 5 5.62 1.65 0 -4 -5 6.79 1.67 0 -4 -5 -11.58 10.82 0 4 -5 15.82 4.74 0 -4 5 6.64 1.19 0 4 -5 7.53 1.09 0 -4 -5 10.54 9.02 0 4 5 14.35 6.65 0 -4 -6 188.13 7.62 0 -4 -6 129.05 14.38 0 4 -6 192.63 10.41 0 -4 -6 187.83 7.58 0 4 6 182.47 7.29 0 4 6 195.81 7.25 0 -4 6 173.47 6.32 0 4 -6 179.19 6.23 0 -4 -6 170.13 14.34 0 4 6 194.42 12.62 0 -4 -7 200.75 8.19 0 -4 -7 153.11 15.53 0 4 -7 226.49 11.91 0 4 7 193.23 7.82 0 4 7 199.06 7.87 0 4 7 190.02 8.13 0 -4 7 180.59 6.9 0 4 -7 191.23 6.75 0 -4 -7 187.96 14.26 0 4 7 210.84 12.97 0 -4 -8 1560.08 46.73 0 4 8 1535.95 46.86 0 4 -8 1695.97 51.3 0 -4 -8 1310.29 56.1 0 4 8 1568.38 46.3 0 4 -8 1518.02 45.14 0 -4 8 1530.32 45.46 0 -4 -8 1578.35 47.87 0 -4 -8 1559.65 53.02 0 4 8 1835.52 53.1 0 -4 -9 125.16 6.76 0 4 9 131.37 6.87 0 4 -9 155.56 11.25 0 -4 -9 107.96 15.26 0 4 9 125.84 6.34 0 -4 -9 124.32 7.6 0 4 -9 126.68 5.45 0 -4 9 125.46 5.97 0 -4 -9 126.16 11.71 0 4 9 144.43 10.22 0 4 -10 810.93 25.81 0 -4 -10 739.27 25.79 0 4 -10 844.82 31.18 0 -4 -10 709.59 35.98 0 4 10 773.3 25.91 0 4 -10 778.4 24.17 0 -4 -10 803.35 26.91 0 -4 -10 790.24 30.37 0 4 10 872.38 30.07 0 4 11 -5.25 5.63 0 -4 -11 10.51 7.76 0 4 -11 11.52 8.29 0 -4 -11 -3.1 12.37 0 -4 -11 0.87 2.95 0 4 -11 0.61 2.35 0 -4 -11 0.13 4.04 0 4 11 -0.11 3.24 0 4 -11 0.1 3.32 0 4 12 1278.86 41.43 0 4 -12 1374.34 41.24 0 4 -12 1391.96 47.47 0 -4 -12 1192.75 52.52 0 -4 -12 1312.11 41.96 0 4 -12 1300.23 39.38 0 -4 -12 1365.22 44.45 0 -4 -12 1274.83 41.18 0 4 13 60.05 5.99 0 4 -13 64.1 5.8 0 4 -13 96.76 12.08 0 -4 -13 79.37 16.43 0 4 -13 64.37 6.36 0 -4 -13 68.99 7.1 0 -4 -13 62.58 6.05 0 -4 -13 65.2 8.76 0 4 -14 116.08 13.36 0 -4 -14 100.42 18.1 0 4 -14 110.21 8.5 0 -4 -14 108.96 8.54 0 -4 -14 120.97 8.07 0 4 14 104.59 7.89 0 -4 -15 23.56 15.19 0 4 -15 14.35 10.87 0 4 15 1.83 4.81 0 -4 -15 0.89 5.33 0 -4 -15 1.33 4.55 0 -4 -16 162.8 10.55 0 -4 -16 171.9 10.57 0 4 16 173.14 10.46 0 4 -16 221.56 17.26 0 -4 -16 187.87 21.1 0 -4 -17 22.95 6.56 0 -4 -17 27.13 6.4 0 4 -17 56.86 13.08 0 -4 -17 37.59 16.24 0 -4 -18 269.82 14.23 0 -4 -18 279.16 24.85 0 4 -18 329.65 21.16 0 -4 -19 6.5 7 0 4 -19 11.39 12.59 0 -4 -20 61.08 9.01 0 4 -20 67.16 8.96 0 4 -20 70.87 14.44 0 -4 -20 87.82 18.98 0 -4 -21 3.21 8.4 0 4 -21 4.45 7.91 0 -4 -21 35.71 17.16 0 4 -21 16.64 13.58 0 4 -22 85.64 16.3 0 6 0 572.66 23.37 0 -6 0 538.16 22.65 0 -6 0 532.46 18.55 0 -6 0 548.05 18.98 0 6 -1 2045.09 62.33 0 6 1 2031.48 64.28 0 -6 1 1923.1 58.35 0 6 -1 1978.54 58.44 0 -6 1 1901.81 60.55 0 -6 -1 2094.69 63.99 0 -6 1 1926.28 57.99 0 6 -1 1918.88 57.86 0 -6 2 669.46 20.29 0 6 2 741.31 29.08 0 6 -2 739.53 25.33 0 6 -2 700.48 22.5 0 -6 -2 770.4 29.74 0 -6 2 616.35 23.01 0 6 -2 683.95 21.98 0 6 -3 1544.77 48.88 0 -6 3 1645.52 47.04 0 -6 -3 1851.85 58.24 0 -6 3 1549.47 48.46 0 6 3 1874.93 58.14 0 6 -3 1686.83 50.69 0 -6 -3 1736.7 54.79 0 6 3 1730.84 49.06 0 -6 4 71.3 3.05 0 6 -4 79.64 3.18 0 -6 -4 52.74 9.75 0 6 -4 76.1 4.16 0 6 4 80.05 4.34 0 -6 4 75.34 3.55 0 -6 -4 87.46 12.25 0 6 -4 70.53 4.59 0 6 4 90.16 10.81 0 6 5 131.55 6.19 0 -6 -5 110.63 13.54 0 6 -5 134.23 4.83 0 -6 -5 136.15 6.5 0 6 -5 152.46 6.89 0 6 5 136.78 6.23 0 -6 5 133.89 4.83 0 -6 -5 150.16 14.12 0 6 5 133.52 12.39 0 6 6 282.89 10.57 0 6 -6 281.99 9.08 0 -6 -6 302.41 10.99 0 -6 -6 277.64 18.65 0 6 -6 307.36 11.85 0 -6 6 274.07 9.08 0 -6 -6 316.18 18.57 0 6 6 295.6 17.59 0 6 7 121.17 6.1 0 -6 -7 148.05 6.69 0 -6 -7 119.52 13.99 0 6 -7 133.17 7.8 0 6 -7 123.84 4.81 0 -6 7 123.7 4.92 0 -6 -7 143.58 13.56 0 6 7 137.62 12.01 0 -6 -8 126.99 15.39 0 6 -8 159.6 9.28 0 -6 -8 147.86 7.11 0 6 -8 138.82 5.34 0 6 8 137.81 6.79 0 6 8 134.7 6.55 0 -6 8 137.51 5.6 0 -6 -8 151.82 13.73 0 6 8 156.29 12.46 0 -6 -9 1958.35 56.29 0 -6 -9 1846.29 67.55 0 6 -9 1982.93 58.99 0 6 -9 1835.81 53.91 0 6 9 1858.98 55.61 0 6 9 1883.53 55.73 0 -6 9 1818.69 54.27 0 -6 -9 1810.47 62.85 0 6 9 2131.95 63.91 0 6 10 291.77 12.22 0 -6 -10 296.9 12.08 0 -6 -10 294.98 22.12 0 6 -10 308.64 15.1 0 6 -10 279.24 9.96 0 -6 10 281.5 10.61 0 -6 -10 292.22 13.61 0 6 10 323.35 17.25 0 -6 -10 300.03 17.97 0 6 10 302.29 11.48 0 6 11 275.44 12.14 0 6 -11 293.18 15.45 0 -6 -11 272.07 21.98 0 6 11 279.72 11.26 0 6 -11 268.99 9.85 0 -6 -11 278.53 13.62 0 -6 -11 287.89 17.45 0 6 11 308.09 16.58 0 -6 -12 4.91 8.79 0 6 12 1.96 6.85 0 6 -12 23.16 8.49 0 -6 -12 27.22 15.37 0 6 12 6.12 3.93 0 6 -12 3.08 3.98 0 -6 -12 12.84 5.56 0 -6 -12 4.75 4.11 0 6 -13 493.07 21.86 0 -6 -13 441.03 28.58 0 6 13 426.36 17.5 0 -6 -13 459.5 19.06 0 -6 -13 436.59 21.26 0 6 -13 462.21 17.44 0 -6 -13 440.98 17.87 0 -6 -14 51.21 9.75 0 -6 -14 80.42 17.91 0 6 -14 66.62 10.65 0 -6 -14 46.39 7.21 0 -6 -14 48.48 6.43 0 6 14 38.98 5.81 0 6 -15 37.28 10.54 0 -6 -15 25.79 16.15 0 -6 -15 13.75 6.68 0 -6 -15 5.49 5.45 0 6 15 8.81 5.29 0 6 -16 38.1 10.63 0 -6 -16 50.36 17.01 0 6 16 28.44 6.14 0 -6 -16 27.88 6.99 0 -6 -16 31.64 6.88 0 -6 -17 211.33 13.04 0 6 -17 277.6 18.08 0 -6 -17 225.3 23.03 0 6 17 228.29 12.79 0 -6 -17 217.18 12.69 0 6 18 10.02 6.5 0 -6 -18 9.65 6.97 0 -6 -18 26.41 16.94 0 6 -18 12.37 11.08 0 -6 -18 11.38 7.17 0 -6 -19 9.56 7.35 0 6 -19 21.36 11.55 0 -6 -20 31.19 18.03 0 -6 -21 137.65 21.74 0 -8 0 6665.96 194.91 0 8 0 7182.42 200.62 0 -8 0 7060.2 198.54 0 -8 0 6611.76 194.45 0 -8 1 1202.41 40.41 0 8 -1 1255.85 40.96 0 -8 1 1221.28 40.76 0 -8 -1 1259.51 40.8 0 -8 -1 1433.02 40.89 0 -8 1 1301.05 43.23 0 -8 -1 1378.89 46.15 0 8 -1 1315.23 45 0 8 1 1390.14 47.09 0 -8 2 187.22 9.28 0 8 -2 194.37 9.14 0 -8 -2 233.55 12.22 0 8 -2 188.45 9.48 0 -8 2 183.05 10.81 0 -8 -2 247.68 16.08 0 8 2 244.96 15.87 0 8 -2 220.41 12.53 0 8 -3 23.99 3.58 0 -8 3 24.32 4.33 0 8 -3 19.69 4.99 0 8 3 37.67 8.89 0 -8 -3 30.08 9.7 0 8 -3 25.39 3.34 0 -8 3 25.13 2.13 0 -8 -3 21.06 7.54 0 8 -4 1359.33 42.97 0 -8 4 1401.05 40.47 0 -8 4 1331.41 41.65 0 -8 -4 1611.6 52.07 0 8 -4 1379.13 43.88 0 8 4 1598.9 52.37 0 8 4 1366.06 42.9 0 -8 -4 1688.33 50.25 0 -8 5 581.62 17.65 0 8 5 586.78 19.84 0 -8 -5 656.92 27.72 0 -8 -5 652.38 28.56 0 8 5 676.67 29.12 0 8 -5 555.9 19.49 0 8 6 86.76 5.34 0 -8 -6 101.53 13.18 0 8 -6 88.59 3.88 0 8 -6 86.18 5.19 0 8 6 87.68 5.37 0 -8 6 89.42 3.79 0 -8 -6 98.13 12.62 0 8 6 92.32 11.64 0 8 7 78.19 5.2 0 -8 -7 92.02 13.64 0 8 -7 84.92 3.78 0 8 -7 85.87 5.73 0 -8 7 78.89 3.66 0 -8 -7 117.61 13.65 0 8 7 94.67 11.81 0 8 8 719.31 24.18 0 -8 -8 761.78 25.01 0 -8 -8 864.92 35.72 0 8 -8 785.85 25.2 0 8 -8 743.44 22.34 0 -8 8 709.84 22.32 0 -8 -8 883.85 33.97 0 8 8 847.93 33.42 0 8 9 314.01 12.42 0 8 -9 348.08 14.15 0 -8 -9 333.31 22.84 0 -8 -9 326.44 13.03 0 8 9 316.03 12.1 0 8 -9 303.39 10.51 0 -8 -9 345.5 20.31 0 8 9 355.42 19.69 0 -8 -10 214.9 19.68 0 8 -10 226.59 11.84 0 8 10 218.52 9.56 0 8 10 215.76 9.86 0 -8 -10 250.08 17.65 0 8 10 219.71 15.9 0 -8 -11 41.68 11.71 0 8 11 15.69 8.14 0 8 -11 37.87 6.98 0 -8 -11 49.02 15.04 0 8 11 28.98 4.46 0 -8 -11 27.93 6.57 0 8 11 22.42 4.73 0 8 -12 382.21 17.19 0 -8 -12 372.31 26.25 0 8 12 345.73 15.05 0 -8 -12 348.54 17.11 0 -8 -12 349.2 20.67 0 8 12 364.14 19.9 0 8 -13 107.07 9.89 0 -8 -13 127.62 18.3 0 8 13 82.69 7.4 0 -8 -13 93.82 9.67 0 -8 -13 100.76 12.47 0 8 13 82.31 10.55 0 8 -14 27.42 8.29 0 -8 -14 30.19 16 0 -8 -14 9.23 7.19 0 -8 -14 14.23 9.87 0 8 14 14.01 5.11 0 8 15 0.16 5.15 0 -8 -15 24.67 16.05 0 8 -15 7.84 8.55 0 -8 -15 2.03 7.18 0 8 16 27.74 6.13 0 -8 -16 46.77 16.59 0 -8 -16 26.35 7.98 0 8 17 46.82 7.63 0 -8 -17 48.4 8.84 0 -8 -17 77.83 17.76 0 -8 -18 93.08 10.35 0 -8 -18 129.55 20.27 0 8 18 90.66 9.4 0 8 19 1.81 7.12 0 -8 -19 0.22 7.85 0 8 20 42.9 8.87 0 -8 -20 68.82 18.85 0 -8 -21 49.86 18.7 0 -10 0 916.1 32.46 0 10 0 1044.65 37.63 0 -10 0 1073.15 36.12 0 -10 0 886.65 31.95 0 -10 1 1133.19 39.97 0 -10 -1 1326.28 38.33 0 -10 1 1157.46 40.33 0 10 -1 1126.05 40.41 0 -10 -1 1163.66 40.28 0 -10 -1 1380.7 45.3 0 -10 1 1300.37 42.42 0 10 -1 1370.63 44.91 0 10 1 1407.34 46.89 0 -10 -2 30.98 4.48 0 10 -2 29.4 4.63 0 10 2 29.09 8.29 0 -10 -2 38.73 8.82 0 -10 2 36.65 6.5 0 10 -2 35.56 6.98 0 10 -2 32.38 4.35 0 -10 2 30.23 4.42 0 -10 -2 31.86 6.11 0 10 -3 561.68 21.09 0 -10 3 575.22 18.73 0 -10 -3 669.87 24.24 0 10 -3 558.68 22.08 0 -10 3 585.91 21.46 0 -10 -3 698.63 28.79 0 10 -3 632 24.37 0 10 3 748.24 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37.83 10.78 7 3 -14 28.7 8.55 7 -3 -14 25.63 8.64 7 3 -15 48.4 9.63 7 5 0 4.85 5.98 -7 -5 0 5.68 8.04 7 -5 -1 36.3 5.99 7 5 1 30.01 6.67 7 5 -1 35.05 6.88 -7 5 -1 32.46 9.2 -7 -5 -1 36.41 9.78 -7 -5 1 39.8 9.2 7 5 2 283.16 14.39 7 -5 -2 272.34 13.08 7 5 -2 276.39 14.03 -7 5 -2 270.54 17.34 -7 5 -2 281.83 17.6 -7 -5 2 287.2 17.6 -7 5 -3 41.55 9.57 -7 -5 3 44.03 7.5 -7 -5 3 47.76 9.53 7 -5 -3 42.42 6.43 -7 5 -3 43.88 9.58 7 5 -3 47.89 7.31 7 5 -4 14.41 6.3 -7 5 -4 12.43 8.27 -7 -5 4 16.02 6.38 -7 -5 4 2.01 7.8 7 -5 -4 12.35 5.74 7 5 -5 30.02 7.04 7 -5 -5 30.15 6.46 -7 5 -5 29.45 8.95 -7 -5 5 32.83 7.26 -7 -5 5 29.48 9.02 -7 -5 6 139.28 11.53 7 5 -6 156.68 10.87 7 -5 -6 147.68 10.18 -7 5 -6 142.09 13.36 -7 -5 6 139.73 13.32 7 5 -7 25.22 7.21 -7 -5 7 25.51 9.06 -7 5 -7 21.39 9.58 -7 -5 7 27.62 7.62 7 -5 -7 27.87 6.74 7 5 -8 35.85 7.6 -7 5 8 26.29 8.81 -7 5 -8 36.62 10.02 7 -5 -8 31.67 7.1 7 5 -9 4.49 6.66 -7 5 9 -6.41 8.62 7 -5 -9 3.39 6.51 -7 5 10 138 13.19 7 5 -10 127.91 10.79 7 -5 -10 149.1 11 7 -5 -11 49.14 8.56 -7 5 11 36.66 10.06 7 5 -11 38.39 8.36 7 -5 -12 67.04 9.19 -7 5 12 68.81 11.88 7 5 -12 61.65 9.41 7 -5 -13 7.15 7.75 -7 5 13 9.11 9.44 7 5 -13 9.46 7.71 7 -5 -14 42.09 9.39 7 5 -14 43.8 9.15 -7 5 14 52 11.33 -7 7 0 7.44 8.6 7 7 0 5.14 6.09 7 7 1 157.31 10.92 7 7 -1 150.68 10.59 -7 7 -1 133.68 13.32 7 7 -2 49.36 7.32 7 -7 -2 47.11 6.43 -7 7 -2 55.31 10.48 -7 7 -3 163.85 13.89 7 -7 -3 182.65 10.49 7 7 -3 170.8 11.37 -7 7 -3 177.28 14.71 -7 7 -4 4.12 8.13 -7 -7 4 2.59 8.02 7 7 -4 -4.28 6.25 7 -7 -4 0.45 5.18 -7 7 -4 3.62 8.05 -7 7 -5 43.99 10.34 -7 -7 5 52.52 10.24 7 -7 -5 58.73 7.31 7 7 -5 65.11 8.25 7 7 -6 31.2 7.3 7 -7 -6 28.88 6.7 -7 7 -6 40.61 10.27 -7 -7 6 32.68 9.47 7 -7 -7 136.57 10.04 7 7 -7 135.73 10.61 -7 7 -7 124.39 13.08 7 7 -8 -4.31 6.69 7 -7 -8 -0.71 6.35 7 7 -9 13.71 6.95 -7 7 9 7.83 8.89 7 -7 -9 11.21 7.12 7 7 -10 8.93 7.34 -7 7 10 7.35 9.16 7 -7 -10 18.38 7.4 -7 7 11 139.33 14.02 7 7 -11 170 12.29 7 -7 -11 163.9 11.99 7 -7 -12 5.35 7.72 -7 7 12 2.21 9.21 7 7 -12 5.02 7.38 7 -7 -13 2.77 7.94 7 7 -13 0.41 7.88 -7 7 13 -0.65 9.48 7 7 -14 21.89 8.76 -7 9 0 -0.73 8.37 7 9 0 2.06 6.54 -7 9 1 11.35 8.95 -7 9 -1 10.53 9.25 7 9 -1 3.91 6.43 7 9 -2 278.41 14.43 -7 9 -2 242.21 18.18 -7 9 -3 13.53 9.08 7 9 -3 5 6.7 7 -9 -4 3.99 5.68 -7 9 -4 2.57 8.22 7 9 -4 3.52 6.59 -7 9 -5 10.11 9.16 7 9 -5 9.5 7.07 7 -9 -5 9.28 5.99 -7 9 -5 14.72 9.52 -7 9 -6 137.81 13.6 7 -9 -6 140.71 10.2 7 9 -6 144.16 10.86 7 9 -7 7.62 7.35 7 -9 -7 3.18 6.46 7 9 -8 21 7.73 7 -9 -8 22.33 7.18 7 9 -9 0.19 7.35 7 -9 -9 1.54 7.03 7 -9 -10 96.29 10.13 7 9 -10 100.75 10.45 7 -9 -11 5.22 7.87 -7 9 11 6.45 9.64 7 9 -11 8.36 7.81 7 -9 -12 30.31 9.06 -7 9 12 30.43 10.47 7 9 -12 36.23 8.95 7 -9 -13 -0.67 8.33 7 9 -13 3.05 8.04 -7 9 13 8.9 10.05 -7 11 0 1.98 9.09 -7 11 1 91.34 13.26 -7 11 -1 97.62 13.1 -7 11 2 6.73 9.45 -7 11 -2 20.47 9.94 7 11 -2 -2.16 6.74 7 11 -3 105.26 10.17 -7 11 -3 100.45 13.61 -7 11 3 110.99 13.81 -7 11 -4 2.05 9.48 7 11 -4 -1.75 7.23 -7 11 -5 43.41 11.73 7 11 -5 39.8 8.17 7 -11 -6 0.88 6.55 -7 11 -6 14.94 10.46 7 11 -6 3.11 6.98 7 -11 -7 113.07 10.18 7 11 -7 108.92 10.46 7 11 -8 7.07 7.4 7 -11 -8 0.78 7.24 7 11 -9 8.54 7.99 7 -11 -9 12.63 7.66 7 11 -10 1.8 7.75 7 -11 -10 2.76 8.03 7 -11 -11 100.84 11.27 7 11 -11 99.87 10.66 7 -11 -12 2.53 8.89 7 11 -12 4.47 8.18 -7 11 12 -3.04 10.35 7 11 -13 1.22 8.35 -7 13 0 4.75 9.91 -7 13 1 12.39 10.46 -7 13 -1 18.76 11.07 -7 13 2 139.63 15.91 -7 13 -2 139.84 16.07 -7 13 3 2.97 9.84 -7 13 -3 5.38 10.56 7 13 -4 2.65 7.2 -7 13 4 18.31 10.68 -7 13 -4 11 11.28 7 13 -5 3.45 7.59 -7 13 -5 12.72 11.67 7 13 -6 90.52 10.41 -7 13 -6 84.83 15.1 -7 13 -7 2.5 11.67 7 13 -7 4.85 7.66 7 13 -8 18.6 8.11 7 -13 -9 -0.87 8.2 7 13 -9 0.81 8 7 -13 -10 72.34 10.65 7 13 -10 69.2 9.93 7 -13 -11 -1.66 9.13 7 13 -11 6.48 8.15 7 13 -12 15.25 8.82 -7 15 0 7.5 10.98 -7 15 1 63.73 13.74 -7 15 -1 61.68 13.63 -7 15 2 17.34 11.29 -7 15 -2 5.3 10.99 -7 15 3 48.97 12.97 -7 15 -3 71.55 14.45 -7 15 4 6.33 11.04 -7 15 -4 1.52 11.44 -7 15 -5 35.68 13.66 -7 15 -6 1.62 12.65 7 15 -6 5.89 8.04 -7 15 -7 46.92 15.27 7 15 -7 66.11 10.07 -7 15 -8 13.81 14.15 7 15 -8 3.96 8.17 7 15 -9 3.11 8.32 7 15 -10 -0.41 8.28 -7 17 0 28.19 13.38 -7 17 1 13.84 11.63 -7 17 -1 10.71 12.35 -7 17 2 85.38 14.95 -7 17 -2 67.17 14.93 -7 17 3 7.24 12.1 -7 17 -3 15.03 12.7 -7 17 4 -3.36 11.35 -7 17 -4 3.87 12.73 -7 17 5 7.61 11.51 -7 17 -5 12.59 13.31 -7 17 -6 44.23 15.5 -7 17 -7 -7.94 14.59 -7 17 -8 5.06 14.63 -7 -19 -1 21.67 11.66 -7 -19 -2 18.12 11.4 8 0 0 431.46 18.54 -8 0 0 407.98 23.45 -8 0 -1 -5.07 9.56 -8 0 1 4.43 9.73 8 0 -1 -0.34 6.09 8 0 1 -0.17 6.18 -8 0 2 -1.36 9.62 -8 0 2 2.02 7.45 -8 0 -2 -1.01 9.32 8 0 -2 1.04 6.13 -8 0 3 -3.08 9.53 -8 0 3 2.06 7.85 -8 0 -3 -0.34 9.52 8 0 -3 -0.88 6.28 -8 0 4 146.02 15.21 -8 0 4 154.62 13.04 8 0 -4 133.9 10.42 -8 0 -4 137.36 14.37 -8 0 5 0.34 9.73 -8 0 5 1.09 8.15 -8 0 -5 0.68 9.56 8 0 -5 2.19 6.54 -8 0 6 18.24 8.82 -8 0 6 15.92 10.84 -8 0 -6 13.1 10.51 8 0 -6 23.62 7.67 -8 0 7 2.78 10.66 -8 0 7 -5.18 8.7 8 0 -7 9.08 6.95 8 0 -8 152.01 11.65 -8 0 8 141.29 13.53 -8 0 8 168.25 16.28 -8 0 9 2.43 10.91 -8 0 9 4.11 9.08 8 0 -9 2.57 7.39 -8 0 10 56.66 11.07 8 0 -10 49.82 9.09 -8 0 11 5.49 9.54 8 0 -11 2.47 7.78 -8 2 0 6.42 9.54 -8 -2 0 7.73 9.96 8 -2 0 5.71 6.27 8 2 0 11.99 6.75 -8 2 -1 168.47 15.4 -8 2 1 167.85 15.29 8 -2 -1 165.9 10.78 8 2 1 176.33 11.52 8 2 -1 160.24 11.15 -8 -2 -1 165.36 15.37 -8 -2 1 152.5 15.13 8 2 -2 0.9 6.57 8 2 2 -2.13 6.76 8 -2 -2 -1.68 6.2 -8 -2 2 1.7 9.85 -8 2 -2 2.71 9.42 -8 2 2 -5.44 9.57 -8 -2 -2 -1.69 9.23 -8 2 -3 106.97 13.43 -8 -2 3 102.09 13.49 -8 2 3 108.91 11.58 -8 2 3 107.11 13.51 -8 -2 -3 93.28 13.04 8 -2 -3 102.69 9.24 8 2 3 105.91 9.69 8 2 -3 106.58 9.64 8 -2 -4 0.35 6.56 8 2 -4 4.4 6.81 -8 2 -4 6.37 9.73 -8 -2 4 5.51 9.6 -8 2 4 1.02 9.52 -8 -2 -4 7.92 10.31 -8 2 4 -3.88 8.26 -8 -2 4 6.85 7.72 -8 -2 5 76.9 12.81 -8 2 5 78.24 12.61 -8 2 5 79.58 11.21 -8 -2 5 77.7 10.43 -8 2 -5 54.84 11.84 8 2 -5 80.79 9.18 8 -2 -5 76.75 8.64 8 -2 -6 1.82 6.71 8 2 -6 -0.95 6.87 -8 -2 6 3.42 10.19 -8 2 6 -1.04 9.74 -8 2 6 -9.83 8.81 -8 -2 6 6.39 8.41 -8 2 -6 3.38 9.99 8 -2 -7 13.25 7.04 8 2 -7 14.94 7.36 -8 -2 7 10.98 10.86 -8 2 7 8.57 9.01 -8 2 7 10.76 10.55 -8 -2 7 7.59 8.67 -8 2 -7 14.99 10.58 8 -2 -8 5.92 7.21 8 2 -8 2.77 7.57 -8 -2 8 2.4 10.53 -8 2 8 -4.23 9.13 -8 2 8 6.63 10.6 -8 -2 8 5.29 8.78 -8 2 -8 15.58 10.87 -8 -2 9 198.08 15.38 -8 2 9 202.39 15.99 8 2 -9 229.19 14.01 8 -2 -9 229.39 13.84 8 2 -10 3.27 7.8 -8 -2 10 14.49 9.47 -8 2 10 5.03 9.45 8 -2 -10 -0.6 7.46 8 2 -11 12.92 8.03 8 -2 -11 15.82 8.04 -8 -2 11 9.51 9.23 -8 2 11 7.87 9.93 -8 4 0 312.6 20.04 8 4 0 327.48 16.08 -8 -4 0 308.5 20.2 -8 4 -1 5.05 9.63 -8 4 1 11.76 10.02 -8 -4 -1 14.36 10.12 -8 -4 1 11.15 9.96 8 4 1 10.61 6.93 8 4 -1 8.32 6.67 -8 4 -2 0.67 9.21 -8 4 2 5.4 9.47 -8 -4 2 2.35 9.57 8 -4 -2 -3.78 6.32 8 4 2 -1.87 6.84 8 4 -2 -1.49 6.57 -8 4 -3 -1.34 9.8 -8 4 3 3.73 9.96 -8 -4 3 3 9.49 8 4 -3 4.89 6.93 8 -4 -3 0.67 6.21 -8 -4 4 111.81 13.51 8 -4 -4 103.96 9.41 8 4 -4 113.23 10.23 -8 4 -4 124.74 14.09 -8 4 -5 11.27 10.03 -8 4 5 3.84 8.68 -8 -4 5 13.28 7.87 -8 -4 5 10.97 9.75 8 4 -5 12.88 7.02 8 -4 -5 11.79 6.71 -8 -4 6 27.68 10.93 -8 4 6 14.74 9.25 -8 -4 6 20.46 8.5 -8 4 -6 9.74 10.16 8 -4 -6 17.7 7.01 8 4 -6 15 7.8 8 4 -7 9.9 7.63 8 -4 -7 8.17 7.27 -8 -4 7 1.34 10.63 -8 -4 7 3.68 7.89 -8 4 7 -0.31 8.96 -8 4 -7 -2.68 9.66 -8 4 8 122.5 13.82 -8 -4 8 138.42 13 8 -4 -8 115.18 10.38 8 4 -8 134.48 11.49 -8 4 -8 131.4 14.95 8 4 -9 10.9 7.88 -8 -4 9 16.14 9.18 -8 4 9 9.8 9.72 8 -4 -9 20.03 8.03 8 4 -10 50.16 9.35 -8 4 10 58.01 11.68 8 -4 -10 52.89 9.19 8 4 -11 5.1 8.24 -8 4 11 -3.93 9.81 8 -4 -11 1.04 7.88 8 6 0 19.65 7.49 -8 6 0 22.13 10.07 -8 6 -1 106.67 13.45 8 6 1 127.53 10.83 8 6 -1 102.89 10.08 -8 6 -2 6.04 9.73 -8 -6 2 2.37 9.93 8 6 -2 1.16 6.88 -8 6 -3 70.49 12.36 -8 -6 3 66.95 12.09 8 6 -3 73.89 9.26 -8 6 -4 22.83 10.49 -8 -6 4 24.23 10.64 8 -6 -4 27.26 7.14 8 6 -4 27.34 7.73 8 6 -5 61.3 9.09 -8 6 -5 53.77 11.81 -8 -6 5 54.14 11.8 8 -6 -5 58.55 8.13 8 6 -6 -2.62 7.17 -8 6 -6 10.56 10.24 -8 -6 6 0.33 9.87 8 -6 -6 6.52 6.99 8 6 -7 15.46 7.92 -8 6 -7 6.1 10.11 -8 6 7 9.16 9.65 8 -6 -7 7.68 6.93 8 6 -8 21.42 8.29 -8 6 8 10.57 9.74 8 -6 -8 19.33 7.55 -8 6 9 135.8 14.46 8 6 -9 155.87 12.44 8 -6 -9 137.07 11.67 8 6 -10 2.76 8.08 -8 6 10 19.09 10.65 8 -6 -10 4.32 7.94 8 -6 -11 9.53 8.18 8 8 0 207.07 13.59 8 8 -1 31.54 8.35 -8 8 -2 6.04 9.87 -8 8 -2 8.36 10.02 8 8 -2 -2.64 7.5 -8 8 -3 4.03 9.25 8 8 -3 7.51 7.61 -8 8 -4 71.75 12.14 8 8 -4 78.6 9.7 -8 8 -5 26.32 10.97 8 8 -5 25.6 8.38 8 8 -6 7.87 7.93 -8 8 -6 15.86 10.92 8 -8 -6 13.46 7.45 8 8 -7 1.89 8.1 8 -8 -7 11.45 7.33 8 -8 -8 82.11 9.84 8 8 -8 86.47 10.58 8 -8 -9 33.7 8.74 -8 8 9 27.92 11.06 8 8 -9 37.44 9.17 8 -8 -10 25.69 8.66 -8 10 0 52.04 12.46 -8 10 -1 60.8 13.05 8 10 -1 53.92 9.52 -8 10 -2 7.82 10.43 8 10 -2 2.34 8.01 -8 10 -3 42.42 11.36 -8 10 -3 52.69 12.56 8 10 -3 38.86 9.11 -8 10 -4 47.78 11.85 8 10 -4 36.56 8.93 -8 10 -5 26.71 11 8 10 -5 32.93 8.82 8 10 -6 2.13 7.86 8 10 -7 -5.58 8.28 8 -10 -8 35.99 8.92 8 10 -8 24.61 9.09 8 -10 -9 72.69 10.33 -8 12 0 83.65 14.77 -8 12 1 25.88 11.83 -8 12 -1 33.56 12.95 -8 12 -2 1.34 11.3 -8 12 -3 18.95 12.47 8 12 -3 10.62 8.88 -8 12 -4 40.56 12.66 8 12 -4 34.54 9.31 8 12 -5 44.84 9.72 8 12 -6 4.86 8.52 -8 14 0 53.38 14.26 -8 14 1 42.11 13.58 -8 14 -1 26.61 13.32 -8 14 2 21.43 12.96 -8 14 -2 -6.36 12.03 -8 14 -3 32.72 13.4 -8 14 -4 67.19 15.04 -8 14 -5 20.83 13.22 -9 1 0 3.06 11.31 -9 -1 0 -3.36 11.35 9 1 -1 18.86 7.89 -9 1 -1 28.97 11.95 -9 1 1 22.91 12.06 -9 -1 -1 29.49 12.12 -9 -1 1 16.84 11.39 9 -1 -2 58.73 8.99 9 1 -2 73.69 9.59 -9 -1 2 74.22 13.89 -9 1 2 59.46 13.68 -9 -1 -2 67.59 13.48 -9 1 -2 78.96 13.86 9 1 -3 28.27 8.41 9 -1 -3 33.05 8.5 -9 -1 3 32.5 12.68 -9 1 3 30.09 12.49 -9 -1 -3 27.79 12.11 -9 1 -3 36.34 12.61 9 1 -4 -0.4 7.74 9 -1 -4 5.89 7.57 -9 -1 4 5.42 11.89 -9 1 4 -0.38 11.37 -9 -1 -4 4.55 11.56 -9 1 -4 4.47 11.26 9 1 -5 13.45 8.23 9 -1 -5 18.18 8.26 -9 -1 5 3.87 11.42 -9 1 5 14.22 11.85 -9 1 5 17.24 10.51 -9 1 -5 11.57 11.6 9 -1 -6 76.55 10.06 9 1 -6 62.89 9.8 -9 -1 6 61.82 14.34 -9 1 6 63.69 12.12 -9 1 6 75.61 14.54 -9 -1 6 65.1 12.02 -9 1 -6 66.77 13.86 9 -1 -7 43.82 9.32 9 1 -7 45.97 9.72 -9 -1 7 50.89 14 -9 1 7 54.68 13.84 -9 -1 7 56.09 11.4 -9 1 7 38.13 11.68 -9 1 8 12.45 12.28 -9 -1 8 13.19 10.04 -9 1 8 12.56 10.47 9 3 0 -1.61 7.67 -9 3 0 -0.38 11.13 -9 -3 0 -3.77 11.54 9 3 1 36.05 8.62 9 3 -1 34.69 8.56 -9 3 -1 31.6 12.3 -9 3 1 41.11 12.6 -9 -3 -1 32.63 12.28 -9 -3 1 30.21 12.38 9 3 -2 36.88 8.81 -9 3 -2 30.61 12.35 -9 3 2 28.39 11.95 -9 -3 -2 35.49 12.63 -9 -3 2 47.78 12.61 9 3 -3 65.19 9.74 -9 3 -3 55.19 13.11 -9 3 3 42.62 12.6 -9 -3 3 54.72 13.24 9 3 -4 4.98 8.13 9 -3 -4 3.87 7.52 -9 3 4 6.89 11.59 -9 3 4 1.87 9.72 -9 -3 4 4.88 11.3 -9 3 -4 0.37 10.83 9 3 -5 28.09 8.7 9 -3 -5 26.09 8.55 -9 3 5 26.15 12.74 -9 3 5 12.36 10.47 -9 3 -5 28.03 12.32 -9 -3 5 19.54 12.46 9 3 -6 47.24 9.38 9 -3 -6 39.48 9.07 -9 3 6 23.08 12.35 -9 3 6 32.9 11.48 -9 3 -6 48.61 13.24 -9 -3 6 44.15 12.97 9 -3 -7 62.87 9.83 -9 -3 7 70.01 14.45 -9 3 7 66.53 14.32 -9 3 7 62.25 12.6 -9 3 -7 54.84 13.61 -9 3 8 9.73 12.58 -9 -3 8 6.57 9.68 -9 3 -8 7.93 12.11 9 5 0 1.69 7.96 -9 5 0 0.75 11.19 9 5 1 13.34 8.35 9 5 -1 12.44 8.46 -9 5 -1 12.35 11.77 -9 5 1 12.07 11.75 9 5 -2 81.49 10.47 -9 5 -2 94.02 14.5 -9 5 2 74.25 13.75 -9 -5 2 76.16 14.39 9 5 -3 15.42 8.57 -9 5 -3 11.21 11.45 -9 5 3 15.17 11.69 -9 -5 3 14.7 11.7 9 5 -4 4.25 8.02 -9 5 -4 -0.75 11.56 -9 5 4 7.64 11.38 -9 -5 4 16.83 11.89 9 5 -5 5.17 8.2 -9 5 -5 2.97 11.33 -9 5 5 11.87 10.57 -9 5 5 7.68 11.82 -9 -5 5 0.74 11.62 -9 5 6 76.97 14.66 -9 5 6 65.31 12.78 -9 -5 6 95.84 15.1 -9 5 -6 81.25 14.21 9 -5 -6 91.32 10.39 9 -5 -7 18.22 8.45 -9 5 -7 22.45 12.62 9 7 0 -1.76 8.4 -9 7 0 3.75 11.36 9 7 -1 28.99 9.16 -9 7 -1 28.91 12.49 -9 7 1 47.56 12.74 9 7 -2 10.77 8.95 -9 7 -2 14.22 12.02 -9 7 2 12.15 11.51 9 7 -3 52.92 9.92 -9 7 -3 49.98 13.08 -9 7 3 52.42 13.22 9 7 -4 6.16 8.72 -9 7 -4 2.98 11.32 -9 7 -5 19.07 11.82 -9 7 -6 1.88 11.78 -9 9 -1 -1.89 11.44 -9 9 -2 65.76 13.8 -9 9 -3 0.38 11.21 -9 9 -4 8.61 11.6 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 Cl1 Bi1 Cl1 93.89(7) 12_655 . ? Bi1 Cl4 Bi1 164.60(13) 14_456 . ? H2A N2 H2B 109.5 . . ? H2A N2 H2C 109.5 . . ? H2B N2 H2C 109.5 . . ? C4 N2 H2A 109.5 . . ? C4 N2 H2B 109.5 . . ? C4 N2 H2C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C4 C3 H3A 109.5 . . ? C4 C3 H3B 109.5 . . ? C4 C3 H3C 109.5 . . ? N2 C4 H4A 107.2 . . ? N2 C4 H4B 107.2 . . ? C3 C4 N2 120.6(12) . . ? C3 C4 H4A 107.2 . . ? C3 C4 H4B 107.2 . . ? H4A C4 H4B 106.8 . . ? Bi1 Br4 Bi1 164.60(13) 14_456 . ? 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 H2D 109.5 . . ? N1 C2 H2E 109.5 . . ? H2D C2 H2E 108.1 . . ? C1 C2 N1 110.6 . . ? C1 C2 H2D 109.5 . . ? C1 C2 H2E 109.5 . . ? 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 . . ? 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 Cl1 2.6358(12) 12_655 ? Bi1 Cl1 2.6358(12) . ? Bi1 Cl3 2.767(2) . ? Bi1 Cl2 2.723(2) . ? Bi1 Cl4 2.8596(5) 14_556 ? Bi1 Cl4 2.8596(5) . ? Bi1 Br4 2.8596(5) . ? Bi1 Br2 2.723(2) . ? Bi1 Br1 2.6358(12) . ? Bi1 Br3 2.767(2) . ? N2 H2A 0.8900 . ? N2 H2B 0.8900 . ? N2 H2C 0.8900 . ? N2 C4 1.447(15) . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C3 C4 1.338(18) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N1 H1C 0.8900 . ? N1 C2 1.5320 . ? C2 H2D 0.9700 . ? C2 H2E 0.9700 . ? C2 C1 1.5189 . ? C1 H1D 0.9600 . ? C1 H1E 0.9600 . ? C1 H1F 0.9600 . ?