#------------------------------------------------------------------------------ #$Date: 2024-02-04 13:40:19 +0200 (Sun, 04 Feb 2024) $ #$Revision: 289452 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247812.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_7247812 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 Cl5, 2(C2 H8 N)' _chemical_formula_sum 'C4 H16 Bi Cl5 N2' _chemical_formula_weight 478.42 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-11-23 _audit_creation_method ; Olex2 1.5-alpha (compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374) ; _audit_update_record ; 2023-11-24 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 17.5665(4) _cell_length_b 7.4508(2) _cell_length_c 22.1640(5) _cell_measurement_reflns_used 7494 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.0170 _cell_measurement_theta_min 2.1690 _cell_volume 2900.92(12) _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 0.950 _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 -38.00 -2.00 0.50 78.74 -- 10.00 -32.00 -16.00 72 2 \w 3.00 29.00 0.50 78.74 -- 10.00 32.00 142.00 52 3 \w 4.00 31.00 0.50 78.74 -- -10.20 32.00 142.00 54 4 \w 7.00 35.00 0.50 78.74 -- 10.00 77.00-150.00 56 5 \w 37.00 63.00 0.50 78.74 -- 10.00 32.00 142.00 52 6 \w -15.00 34.00 0.50 78.74 -- 10.00 77.00 -60.00 98 7 \w 63.00 98.00 0.50 78.74 -- 10.00 77.00 -60.00 70 8 \w 42.00 98.00 0.50 78.74 -- 10.00 77.00-150.00 112 9 \w 36.00 79.00 0.50 78.74 -- -10.20 77.00 60.00 86 10 \w -26.00 -1.00 0.50 78.74 -- -10.20 77.00 60.00 50 ; _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 0.0355649000 _diffrn_orient_matrix_UB_12 0.0199473000 _diffrn_orient_matrix_UB_13 -0.0136138000 _diffrn_orient_matrix_UB_21 0.0133512000 _diffrn_orient_matrix_UB_22 0.0353759000 _diffrn_orient_matrix_UB_23 0.0277514000 _diffrn_orient_matrix_UB_31 0.0136989000 _diffrn_orient_matrix_UB_32 -0.0861219000 _diffrn_orient_matrix_UB_33 0.0082470000 _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 0.1076 _diffrn_reflns_av_unetI/netI 0.0656 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.950 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 15905 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.950 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.057 _diffrn_reflns_theta_min 1.838 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 13.040 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.06573 _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 2.191 _exptl_crystal_description Crystalline _exptl_crystal_F_000 1776 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _refine_diff_density_max 4.307 _refine_diff_density_min -6.412 _refine_diff_density_rms 0.479 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 109 _refine_ls_number_reflns 3033 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.070 _refine_ls_R_factor_all 0.0816 _refine_ls_R_factor_gt 0.0708 _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^)+(0.1450P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1064 _refine_ls_wR_factor_ref 0.1091 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2380 _reflns_number_total 3033 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL ab313_160k_a.res in Pbca ab313_160k.res created by SHELXL-2018/3 at 18:33:16 on 23-Nov-2023 REM Old TITL AB313_160K in Pbca REM SHELXT solution in Pbca: R1 0.096, Rweak 0.001, Alpha 0.055 REM 0.703 for 431 systematic absences, Orientation as input REM Formula found by SHELXT: C4 N2 Cl5 Bi CELL 0.71073 17.5665 7.4508 22.164 90 90 90 ZERR 8 0.0004 0.0002 0.0005 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Bi Cl N UNIT 32 128 8 40 16 L.S. 40 PLAN 11 CONF list 4 MORE -1 BOND $H fmap 2 53 acta OMIT 17 0 12 REM REM REM WGHT 0.145000 FVAR 0.11129 BI1 3 0.632012 0.494487 0.634865 11.00000 0.02470 0.01962 = 0.02056 -0.00087 0.00134 0.00000 CL1 4 0.526481 0.725136 0.620314 11.00000 0.03434 0.03095 = 0.04193 0.00431 -0.00315 0.00926 CL2 4 0.546507 0.218622 0.612452 11.00000 0.03756 0.02838 = 0.03485 -0.00779 -0.00234 -0.00672 CL3 4 0.591964 0.453869 0.751133 11.00000 0.04089 0.03818 = 0.01875 -0.00020 0.00361 -0.00257 CL4 4 0.729091 0.790102 0.659678 11.00000 0.04324 0.03842 = 0.04933 -0.00475 0.00323 -0.01631 CL5 4 0.669891 0.520305 0.516429 11.00000 0.03984 0.05529 = 0.02144 -0.00303 0.00511 0.00518 N2 5 0.851134 0.461574 0.526400 11.00000 0.04100 0.04778 = 0.02129 0.00604 -0.00133 -0.00645 AFIX 33 H2A 2 0.876896 0.491589 0.559472 11.00000 -1.20000 H2B 2 0.805415 0.512987 0.527247 11.00000 -1.20000 H2C 2 0.845792 0.342870 0.524937 11.00000 -1.20000 AFIX 0 N1 5 0.595097 0.008186 0.737081 11.00000 0.03824 0.03131 = 0.02307 0.00035 -0.00112 -0.00183 AFIX 33 H1A 2 0.551651 -0.040621 0.724530 11.00000 -1.20000 H1B 2 0.590197 0.127017 0.738340 11.00000 -1.20000 H1C 2 0.632352 -0.020917 0.711687 11.00000 -1.20000 AFIX 0 C4 1 0.893510 0.524013 0.472040 11.00000 0.06298 0.06566 = 0.03246 0.00361 0.02669 -0.00978 AFIX 23 H4A 2 0.943620 0.469358 0.471360 11.00000 -1.20000 H4B 2 0.899989 0.653188 0.473855 11.00000 -1.20000 AFIX 0 C2 1 0.613511 -0.059744 0.797984 11.00000 0.05056 0.03497 = 0.03131 0.00358 -0.00194 -0.00270 AFIX 23 H2D 2 0.617782 -0.189472 0.796553 11.00000 -1.20000 H2E 2 0.572292 -0.029834 0.825315 11.00000 -1.20000 AFIX 0 C3 1 0.850705 0.474389 0.415027 11.00000 0.05007 0.15559 = 0.02863 0.00465 0.00373 -0.01038 AFIX 33 H3A 2 0.878678 0.515445 0.380472 11.00000 -1.50000 H3B 2 0.844943 0.346402 0.413010 11.00000 -1.50000 H3C 2 0.801391 0.529899 0.415501 11.00000 -1.50000 AFIX 0 C1 1 0.686807 0.018078 0.821991 11.00000 0.07433 0.06604 = 0.05573 -0.00070 -0.02693 -0.00951 AFIX 33 H1D 2 0.696618 -0.029374 0.861502 11.00000 -1.50000 H1E 2 0.727951 -0.013227 0.795497 11.00000 -1.50000 H1F 2 0.682480 0.146344 0.824247 11.00000 -1.50000 AFIX 0 HKLF 4 REM ab313_160k_a.res in Pbca REM wR2 = 0.1091, GooF = S = 1.070, Restrained GooF = 1.070 for all data REM R1 = 0.0708 for 2380 Fo > 4sig(Fo) and 0.0816 for all 3033 data REM 109 parameters refined using 0 restraints END WGHT 0.1450 0.0000 REM Highest difference peak 4.307, deepest hole -6.412, 1-sigma level 0.479 Q1 1 0.6310 0.4954 0.6803 11.00000 0.05 4.31 Q2 1 0.6344 0.5867 0.6600 11.00000 0.05 4.26 Q3 1 0.6341 0.4068 0.6606 11.00000 0.05 4.06 Q4 1 0.6504 0.4990 0.5768 11.00000 0.05 3.19 Q5 1 0.5854 0.4864 0.6368 11.00000 0.05 3.10 Q6 1 0.6781 0.4953 0.6371 11.00000 0.05 3.03 Q7 1 0.6333 0.4647 0.5983 11.00000 0.05 2.96 Q8 1 0.6392 0.3967 0.5540 11.00000 0.05 1.95 Q9 1 0.6259 0.3224 0.5809 11.00000 0.05 1.87 Q10 1 0.5763 0.3195 0.6360 11.00000 0.05 1.85 Q11 1 0.6542 0.5796 0.5543 11.00000 0.05 1.84 REM The information below was added by Olex2. REM REM R1 = 0.0708 for 2380 Fo > 4sig(Fo) and 0.0816 for all 17675 data REM 109 parameters refined using n/a restraints REM Highest difference peak 4.31, deepest hole -6.41 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0816 REM R1_gt = 0.0708 REM wR_ref = 0.1091 REM GOOF = 1.070 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 17675 REM Reflections_gt = 2380 REM Parameters = 109 REM Hole = -6.41 REM Peak = 4.31 REM Flack = n/a ; _cod_data_source_file d3ce01019h2.cif _cod_data_source_block ab313_160k _cod_depositor_comments 'Adding full bibliography for 7247803--7247812.cif.' _cod_database_code 7247812 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C H N Bi Cl' _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 99.00 _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.a Secondary CH2 refined with riding coordinates: C4(H4A,H4B), C2(H2D,H2E) 2.b Me refined with riding coordinates: N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C3(H3A,H3B,H3C), 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 5.242 _oxdiff_exptl_absorpt_empirical_full_min 0.414 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, 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 0.63201(2) 0.49449(3) 0.63487(2) 0.0216(2) Uani 1 1 d . . . . . Cl1 Cl 0.52648(14) 0.7251(3) 0.62031(11) 0.0357(6) Uani 1 1 d . . . . . Cl2 Cl 0.54651(14) 0.2186(3) 0.61245(10) 0.0336(6) Uani 1 1 d . . . . . Cl3 Cl 0.59196(15) 0.4539(3) 0.75113(12) 0.0326(6) Uani 1 1 d . . . . . Cl4 Cl 0.72909(14) 0.7901(3) 0.65968(13) 0.0437(6) Uani 1 1 d . . . . . Cl5 Cl 0.66989(18) 0.5203(3) 0.51643(13) 0.0389(7) Uani 1 1 d . . . . . N2 N 0.8511(6) 0.4616(10) 0.5264(4) 0.037(2) Uani 1 1 d . . . . . H2A H 0.876896 0.491589 0.559472 0.044 Uiso 1 1 calc R U . . . H2B H 0.805415 0.512987 0.527247 0.044 Uiso 1 1 calc R U . . . H2C H 0.845792 0.342870 0.524937 0.044 Uiso 1 1 calc R U . . . N1 N 0.5951(6) 0.0082(8) 0.7371(4) 0.031(2) Uani 1 1 d . . . . . H1A H 0.551651 -0.040621 0.724530 0.037 Uiso 1 1 calc R U . . . H1B H 0.590197 0.127017 0.738340 0.037 Uiso 1 1 calc R U . . . H1C H 0.632352 -0.020917 0.711687 0.037 Uiso 1 1 calc R U . . . C4 C 0.8935(10) 0.5240(14) 0.4720(7) 0.054(4) Uani 1 1 d . . . . . H4A H 0.943620 0.469358 0.471360 0.064 Uiso 1 1 calc R U . . . H4B H 0.899989 0.653188 0.473855 0.064 Uiso 1 1 calc R U . . . C2 C 0.6135(6) -0.0597(14) 0.7980(5) 0.039(2) Uani 1 1 d . . . . . H2D H 0.617782 -0.189472 0.796553 0.047 Uiso 1 1 calc R U . . . H2E H 0.572292 -0.029834 0.825315 0.047 Uiso 1 1 calc R U . . . C3 C 0.8507(11) 0.4744(16) 0.4150(8) 0.078(6) Uani 1 1 d . . . . . H3A H 0.878678 0.515445 0.380472 0.117 Uiso 1 1 calc R U . . . H3B H 0.844943 0.346402 0.413010 0.117 Uiso 1 1 calc R U . . . H3C H 0.801391 0.529899 0.415501 0.117 Uiso 1 1 calc R U . . . C1 C 0.6868(10) 0.0181(13) 0.8220(8) 0.065(5) Uani 1 1 d . . . . . H1D H 0.696618 -0.029374 0.861502 0.098 Uiso 1 1 calc R U . . . H1E H 0.727951 -0.013227 0.795497 0.098 Uiso 1 1 calc R U . . . H1F H 0.682480 0.146344 0.824247 0.098 Uiso 1 1 calc R U . . . 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 0.0247(4) 0.0196(3) 0.0206(4) -0.00087(11) 0.00134(12) 0.00000(11) Cl1 0.0343(13) 0.0310(12) 0.0419(13) 0.0043(11) -0.0032(10) 0.0093(10) Cl2 0.0376(12) 0.0284(11) 0.0348(13) -0.0078(10) -0.0023(10) -0.0067(10) Cl3 0.0409(14) 0.0382(12) 0.0187(11) -0.0002(11) 0.0036(10) -0.0026(12) Cl4 0.0432(13) 0.0384(13) 0.0493(17) -0.0048(12) 0.0032(13) -0.0163(11) Cl5 0.0398(15) 0.0553(17) 0.0214(14) -0.0030(10) 0.0051(11) 0.0052(10) N2 0.041(5) 0.048(5) 0.021(5) 0.006(4) -0.001(4) -0.006(4) N1 0.038(6) 0.031(5) 0.023(5) 0.000(3) -0.001(4) -0.002(3) C4 0.063(9) 0.066(9) 0.032(8) 0.004(5) 0.027(7) -0.010(6) C2 0.051(6) 0.035(5) 0.031(6) 0.004(5) -0.002(5) -0.003(6) C3 0.050(8) 0.156(18) 0.029(8) 0.005(7) 0.004(7) -0.010(8) C1 0.074(11) 0.066(9) 0.056(10) -0.001(6) -0.027(9) -0.010(6) 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' 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 0.01 0.04 0 0 2 -0.01 0.04 0 0 3 -0.09 0.26 0 0 -3 0.16 0.26 0 0 3 0.23 0.29 0 0 -3 0.62 0.34 0 0 4 3184 230.09 0 0 -4 2960.18 230.08 0 0 -4 3157.02 230.09 0 0 -5 -0.02 0.39 0 0 5 -1.47 2.12 0 0 -5 0.14 0.5 0 0 5 0.38 0.5 0 0 6 613.06 43.24 0 0 -6 558.16 43.21 0 0 -6 574.42 43.23 0 0 -7 0.21 0.65 0 0 7 -2.4 2.89 0 0 -7 0.3 0.71 0 0 7 0.56 0.76 0 0 8 6380.19 432.46 0 0 -8 5548.97 432.41 0 0 8 6999.04 433.87 0 0 -8 5678.3 432.44 0 0 -9 -0.2 0.9 0 0 9 -1.87 3.42 0 0 -9 1.21 1.04 0 0 9 0.38 0.99 0 0 10 1064.21 74.5 0 0 -10 985.44 74.44 0 0 10 1034.33 75.89 0 0 -10 990.88 74.49 0 0 -11 -0.53 1.06 0 0 11 -2.33 3.84 0 0 -11 0.79 1.26 0 0 11 0.63 1.33 0 0 12 946.08 69.19 0 0 12 1015.58 69.35 0 0 12 877.29 70.63 0 0 -12 887.27 69.29 0 0 -13 0.32 1.39 0 0 13 0.19 4.15 0 0 13 0.95 1.37 0 0 13 -0.71 1.65 0 0 14 310.76 22.54 0 0 14 297.42 22.57 0 0 14 326.39 22.82 0 0 14 264.84 24.22 0 0 -14 283.04 22.72 0 0 -15 -0.3 1.79 0 0 15 1.19 4.5 0 0 15 4.38 1.61 0 0 15 2.42 1.65 0 0 15 1.87 2.36 0 0 16 718.32 53.96 0 0 16 739.64 53.92 0 0 16 584.16 55.12 0 0 -16 692.34 54.17 0 0 17 -0.75 2.81 0 0 -17 -0.26 2.2 0 0 -17 4.57 3.57 0 0 17 -1.17 4.93 0 0 17 1.65 1.91 0 0 17 0.44 1.63 0 0 18 1487.95 94.84 0 0 -18 1624.38 94.95 0 0 18 950.74 95.33 0 0 -18 1201.38 94.62 0 0 18 1182.64 94.32 0 0 19 0.78 3.45 0 0 19 0.82 2.15 0 0 19 8.27 5.3 0 0 -19 -1.21 2.48 0 0 20 183.61 12.82 0 0 -20 148.73 12.23 0 0 20 147.28 11.88 0 0 -21 -1.9 2.64 0 0 21 3.39 5.14 0 0 21 -1.54 4.19 0 0 21 1.23 2.59 0 0 -22 142.86 12.14 0 0 22 151.87 11.97 0 0 -23 0.81 2.96 0 0 23 1.82 3.04 0 0 24 25.35 4.22 0 0 25 2.99 3.34 0 0 26 577.21 43.31 0 0 27 -1.7 3.62 0 1 1 0.29 0.3 0 -1 -1 1.29 0.36 0 1 1 0.89 0.23 0 -1 -1 0.42 0.21 0 -1 -2 0.12 0.19 0 1 -2 0.05 0.17 0 1 -2 1.1 0.63 0 -1 2 1.33 0.74 0 -1 -2 0.19 0.43 0 1 2 -0.02 0.44 0 1 2 -0.02 0.25 0 1 3 1.44 0.35 0 -1 -3 0.67 0.35 0 1 3 1.47 0.6 0 -1 -3 0.51 0.5 0 -1 -3 0.76 0.3 0 1 -3 0.77 0.27 0 -1 -4 0.34 0.39 0 1 4 0.03 0.41 0 -1 -4 0.05 0.36 0 1 -4 -0.28 0.36 0 -1 -4 0.51 0.67 0 1 4 0.35 0.66 0 1 -5 3.12 0.74 0 1 -5 1.64 0.46 0 -1 -5 0.28 0.47 0 -1 -5 1.22 0.6 0 1 5 0.94 0.6 0 1 -5 -0.05 0.81 0 -1 -5 1.32 0.86 0 1 5 2.22 1.11 0 1 -6 -0.06 0.72 0 1 6 1.04 0.8 0 1 -6 0.47 0.53 0 -1 -6 0.24 0.52 0 1 6 0.18 0.67 0 1 -6 1.2 0.98 0 -1 -6 0.91 1.11 0 1 7 1.34 0.79 0 1 -7 1.72 0.86 0 1 -7 0.03 0.67 0 -1 -7 0.32 0.59 0 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1.93 2 2 14 4.54 2.23 -2 2 14 4.35 2.26 -2 2 -14 1.89 1.79 -2 -2 -14 2.66 1.88 -2 -2 -14 0.28 2 2 2 -14 1.89 2.89 -2 2 -14 -0.7 3.35 2 -2 14 0.68 1.66 2 2 14 2.11 1.95 2 2 15 1.99 1.93 2 -2 15 0.66 1.62 2 -2 -15 -2.39 3.2 -2 -2 -15 1.37 2.27 -2 2 -15 1.87 1.89 -2 2 15 3.01 2.61 2 2 15 2.52 2.24 -2 2 -15 0.24 1.92 -2 -2 -15 1.34 1.95 -2 -2 -15 -2.04 2.33 2 2 -15 -3.01 3.43 2 -2 15 0.59 1.71 2 2 15 -0.4 2 2 -2 16 50.27 5.21 2 -2 16 53.92 5.16 2 2 16 57.35 5.41 2 2 16 60.82 5.36 -2 -2 -16 55.57 5.41 -2 2 16 89.61 5.94 2 2 16 68.62 5.77 -2 -2 -16 58.49 5.53 2 2 -16 45.4 6.2 2 -2 -16 71.97 6.51 -2 2 -16 60.92 5.54 -2 -2 -16 56.68 5.48 -2 2 -17 13.37 2.86 -2 -2 -17 14.01 2.75 2 -2 -17 17.84 4.47 2 -2 17 13.84 2.57 2 2 17 13.31 2.9 2 2 17 15.34 3.22 -2 2 17 29.42 3.65 -2 2 -18 1.16 2.54 -2 -2 -18 4.41 2.62 -2 -2 18 0.48 1.96 -2 2 18 0.97 2.08 2 -2 18 -0.41 2.08 2 2 18 -0.08 2.52 2 2 18 2.7 3.2 -2 2 18 2.07 3.12 -2 -2 -19 5.45 2.77 -2 2 -19 8.54 2.76 -2 -2 19 8.09 2.32 -2 2 19 7.77 2.35 2 2 19 6.75 2.81 2 -2 19 6.68 2.36 2 2 19 8.09 3.54 -2 2 19 12.36 3.43 2 -2 20 45.58 5.29 2 2 20 51.43 5.56 -2 -2 20 60.55 5.3 -2 2 20 58.87 5.44 -2 2 20 80.68 6.37 2 2 20 69.84 6.24 -2 2 20 30.25 7.09 -2 2 -20 61.63 5.94 -2 -2 -20 57.2 5.85 -2 -2 -21 -0.11 2.89 -2 2 -21 1.45 2.87 2 2 21 1.99 3.86 -2 2 21 2.53 3.82 -2 2 21 -6.8 5.62 -2 -2 21 2.64 2.52 -2 2 21 2.58 2.47 2 -2 21 0.31 2.58 2 2 21 -0.44 2.94 -2 -2 -22 1.15 2.98 -2 2 -22 1.81 3.23 -2 2 22 3.05 3.93 2 2 22 0.7 4.23 -2 2 22 -5.7 5.95 2 2 22 1 3.07 2 -2 22 3.44 2.87 -2 -2 22 0.97 2.47 -2 2 22 1.88 2.75 -2 -2 -23 3.67 3.66 -2 2 -23 5 3.79 2 2 23 7.53 4.69 -2 2 23 0.8 4.38 -2 2 23 -1.25 5.69 2 -2 23 0.85 3.06 -2 2 23 1.97 2.84 -2 -2 23 5.31 2.84 2 2 23 1.6 3.25 -2 -2 -24 6.18 3.91 -2 2 -24 9.17 3.7 -2 2 24 10.96 4.75 2 2 24 6.29 4.99 -2 2 24 4.45 5.94 -2 2 24 4.18 3.29 -2 -2 24 9.47 3.07 2 -2 24 2.65 3.07 2 2 24 1.68 3.6 -2 -2 25 5.23 3.31 -2 2 25 4.4 3.52 2 -2 25 2.42 3.46 2 2 25 2.58 3.75 2 2 25 9.85 5.58 -2 2 -25 6.43 3.75 -2 -2 -25 6.22 3.9 2 -2 26 -3.2 3.44 -2 -2 26 0.18 3.3 -2 2 26 4.27 3.48 2 2 26 -2.14 3.87 2 2 26 0.3 5.62 -2 2 -26 4.23 3.75 -2 -2 -26 2.45 3.88 2 -2 27 2.66 3.86 -2 -2 27 5.45 3.73 -2 2 27 6.15 3.94 2 2 27 2.25 4.2 2 2 27 2.3 6.79 2 3 0 33.29 2.87 -2 3 0 35.27 2.99 2 3 -1 2010.08 146.38 2 -3 -1 1956.38 146.36 -2 3 -1 1908.79 146.63 -2 3 1 1984.32 146.69 -2 3 -1 2040.32 146.45 -2 3 -1 2030.59 146.46 2 3 -1 1864.52 146.59 -2 -3 -1 2300.55 146.64 2 3 1 1972.5 146.6 -2 3 1 2109.62 146.56 -2 3 2 132.41 9.29 2 3 2 131.6 9.39 2 3 -2 116.02 9.37 -2 -3 -2 134.13 9.37 -2 3 -2 111.44 9.81 -2 3 -2 127.77 9.13 -2 -3 -2 117.43 9.13 -2 3 2 127.28 9.57 -2 3 -2 125.47 9.23 -2 3 -2 124.46 9.23 -2 -3 -2 119.61 9.23 -2 -3 -2 121.98 9.25 -2 3 -3 1072.58 79.13 -2 -3 -3 1099.45 79.16 -2 -3 -3 1123.35 79.15 -2 3 -3 1101.75 79.12 -2 3 -3 991.18 79.54 -2 -3 -3 1133.7 79.2 -2 3 3 1142.93 79.13 2 3 -3 979.3 79.22 -2 -3 -3 1094.63 79.02 -2 3 3 1103.39 79.42 -2 -3 3 985.31 79.02 -2 3 3 1098.18 79.04 2 3 3 1077.99 79.31 2 -3 -3 1234.54 79.34 -2 3 4 5.53 0.69 -2 -3 -4 5.44 1.04 -2 -3 4 4.46 0.63 -2 3 -4 4.2 2.13 2 3 -4 4.39 1.39 2 3 4 5.64 1.06 2 3 4 5.89 1.3 2 -3 -4 6.58 1.43 -2 3 4 4.51 1.56 -2 -3 -4 4.89 0.92 -2 -3 -4 4.95 0.93 -2 -3 -5 1768.22 123.9 2 3 5 1645.99 123.91 -2 3 5 1715.02 123.78 -2 3 5 1667.36 124.22 2 3 5 1663.38 124.03 -2 -3 5 1550.53 123.74 2 -3 -5 1783.34 124.05 -2 3 5 1649.42 123.77 -2 3 6 13.67 1.31 2 -3 -6 11.43 1.16 -2 -3 -6 13.22 1.46 2 3 6 11.47 1.52 2 3 6 16.97 1.96 2 -3 6 12.28 3.07 2 -3 -6 11.94 1.92 2 3 6 11 1.78 -2 3 6 9.16 2.31 -2 -3 6 11.91 1.19 -2 3 6 13.53 1.27 2 -3 7 362.06 25.54 2 -3 7 370.26 25.54 2 3 7 340.13 25.37 -2 3 7 348.34 25.24 2 -3 7 350.64 26.07 2 3 7 453.29 25.68 -2 3 -7 331.37 25.37 2 -3 -7 324.37 25.16 2 -3 -7 376.44 25.58 2 3 7 320.09 25.54 -2 3 7 306.71 25.76 -2 -3 -7 370.78 25.47 -2 3 7 355.73 25.25 -2 -3 7 304.03 25.19 2 -3 8 64.52 5.53 2 3 8 71.79 5.7 2 -3 8 65.98 5.51 2 3 8 69.11 5.66 2 3 -8 77.09 5.37 2 -3 8 64.1 6.27 2 3 8 87.25 5.76 -2 3 8 69.87 5.24 2 3 8 65.45 5.4 -2 3 8 63.15 5.21 -2 -3 -8 66.1 5.39 -2 3 -8 65.61 5.4 2 -3 -8 62.97 5.1 -2 3 8 58.33 6.21 2 3 8 64.72 5.7 2 -3 -8 74.1 5.71 -2 -3 8 62.84 5.15 -2 -3 -8 75.27 5.55 2 3 9 2800.72 198.65 2 -3 9 2607.31 198.54 2 -3 9 2651.2 198.53 2 3 9 2837 198.64 -2 -3 9 2523.57 198.58 2 -3 9 2500.12 198.94 2 3 9 3486.52 198.8 2 3 -9 2922.02 198.37 2 3 9 2557.64 198.44 -2 3 9 2845.81 198.35 -2 -3 -9 2717.14 198.51 -2 -3 9 2554.3 198.29 2 -3 -9 2574.37 198.23 -2 3 9 2746.12 198.35 2 3 -9 2841.77 198.59 -2 -3 -9 2878.7 198.45 2 3 9 2477.16 198.7 -2 3 9 2404 199 2 -3 -9 2898.91 198.67 -2 3 -9 2618.37 198.49 -2 -3 -9 2751.92 198.51 2 3 10 175.93 13.38 2 -3 10 157.38 13.24 2 3 10 180.62 13.45 2 -3 10 163.5 13.29 2 -3 10 182.07 14.05 2 3 10 219.55 13.6 -2 -3 10 161.92 13.5 2 3 10 170.96 13.27 -2 3 10 184.91 13.11 -2 -3 10 154.04 13 2 3 -10 174.36 13.44 -2 -3 -10 193.75 13.23 -2 3 -10 186.87 13.28 2 -3 -10 186.04 13.51 2 3 10 151.26 13.53 -2 -3 -10 174.73 13.27 -2 3 -10 173.19 13.27 -2 -3 -10 179.51 13.28 2 -3 11 31.85 3.17 2 3 11 32.02 3.32 2 3 11 30.54 3.23 2 -3 11 28.52 3.16 2 -3 11 34.63 4.67 2 3 11 46.45 3.7 -2 3 11 38.46 3.03 2 3 11 27.85 3.13 -2 -3 11 26.78 2.7 -2 3 -11 37.65 3.46 -2 -3 -11 33.25 3.08 2 3 -11 34.02 3.62 2 -3 -11 32.53 3.66 -2 -3 -11 31.9 3.2 -2 3 -11 28.66 3.06 -2 -3 -11 27.53 3.02 2 3 11 24.95 3.77 2 3 12 8.32 2.04 2 -3 12 9.71 1.91 2 3 12 3.69 3.06 -2 -3 -12 7.75 2.13 2 -3 -12 10.38 2.52 2 3 12 9.46 2.39 -2 3 -12 6.56 2.33 -2 -3 -12 5.5 1.67 -2 3 -12 6.93 1.66 2 3 12 8.28 2.07 -2 -3 -12 8.36 1.77 -2 3 -12 10.86 2.21 2 3 -12 6.79 2.42 2 -3 12 6.22 1.82 2 3 12 5.81 2.05 2 3 13 1045.78 74.07 2 3 13 1024.06 74.12 2 -3 13 935.29 73.94 2 -3 13 875.36 73.87 2 3 13 1303.33 74.37 2 3 13 1013.98 74.01 2 3 -13 982.54 74.09 -2 3 -13 1001.4 73.99 -2 -3 -13 1089.99 73.95 2 -3 -13 1094.67 74.28 -2 -3 -13 963.68 73.95 -2 -3 -13 979.59 74.02 -2 3 -13 939.63 74.01 2 -3 14 0.64 1.66 2 3 14 1.08 1.85 -2 -3 -14 -1.28 2.12 2 -3 -14 2.78 2.63 2 3 14 -1.4 2.52 -2 3 14 0.96 2.69 2 3 14 -1.54 2.17 -2 -3 -14 -0.2 1.86 2 3 -14 1.84 2.67 -2 -3 -14 0.34 1.74 -2 3 -14 0.43 1.76 2 -3 14 0.29 1.69 2 3 14 1.56 1.89 2 -3 15 41.34 4.6 2 3 15 48.87 4.86 2 3 15 45.19 4.71 2 -3 15 44.64 4.53 2 -3 -15 55.23 5.46 -2 -3 -15 42.85 4.76 2 3 -15 66.42 5.56 -2 -3 -15 46.23 4.74 -2 3 -15 48.37 4.8 2 3 15 69.36 5.35 2 -3 16 28.67 3.49 2 -3 16 28.89 3.6 -2 3 16 37.47 3.61 2 3 16 33.22 3.93 2 3 16 31.27 3.72 -2 -3 -16 34.18 3.92 2 3 -16 33.73 4.58 -2 3 -16 33.84 3.76 -2 -3 -16 34.63 3.82 -2 3 16 57.13 4.93 2 3 16 51.6 4.65 2 3 17 1299.74 101.05 -2 3 17 1411.01 100.91 2 -3 17 1140.4 100.82 -2 -3 17 1263.92 100.75 -2 -3 -17 1324.19 101.11 -2 3 -17 1310.01 101.14 2 3 18 37.88 4.62 -2 3 18 54.33 5.14 -2 3 -18 33.27 4.08 -2 -3 -18 33.15 3.97 2 -3 18 25.65 3.65 2 3 18 30.27 4.06 -2 -3 18 28.29 3.39 -2 3 18 34.74 3.69 2 3 19 160.42 10.61 2 3 19 110.59 9.86 2 -3 19 96.33 9.52 -2 -3 19 108.77 9.44 -2 3 19 121.68 9.63 -2 3 -19 110.71 9.86 -2 -3 -19 118.24 9.97 -2 3 -20 3.06 2.88 -2 -3 -20 4 2.81 -2 -3 20 4.59 2.18 -2 3 20 2.7 2.48 2 -3 20 2.93 2.35 2 3 20 3.1 2.71 2 3 20 5.03 4.17 -2 3 20 4.22 3.92 2 -3 21 270.01 25.2 2 3 21 309.67 25.5 -2 -3 21 311.56 25.2 -2 3 21 349.12 25.41 -2 3 -21 321.37 25.75 -2 -3 -21 330.61 25.69 -2 -3 -22 6.6 3.54 -2 3 -22 8.06 3.57 -2 -3 22 6.34 2.54 2 -3 22 1.55 2.68 -2 3 22 6.41 2.98 2 3 22 0.94 3.17 2 3 22 4.66 4.7 -2 3 22 4.54 4.77 2 3 23 219.62 15.03 -2 -3 -23 185.92 14.44 -2 3 -23 169.54 14.24 -2 3 23 184.16 13.97 -2 -3 23 159.34 13.71 2 -3 23 136.65 13.76 2 3 23 156.78 14.07 -2 -3 -24 15.59 3.73 -2 3 -24 13.41 3.71 -2 3 24 4.62 6.47 2 -3 24 12.43 3.58 2 3 24 10.22 3.97 -2 -3 24 11.97 3.28 -2 3 24 18.57 3.75 -2 3 24 28.64 5.67 2 3 24 21.97 5.65 -2 3 25 554.37 28.06 2 3 25 472.65 27.83 -2 -3 -25 329.72 26.73 -2 -3 25 327.53 26.34 2 -3 25 273.9 26.28 2 3 25 316.77 26.68 -2 3 25 361.97 26.6 2 3 26 5.58 4.21 2 -3 26 10.47 3.73 -2 -3 26 13.47 3.42 -2 3 26 14.66 3.99 2 3 26 14.12 6.31 -2 3 26 23.6 6.36 -2 4 0 11.63 1.68 2 4 0 5.43 1.41 -2 4 0 4.89 1.3 -2 4 -1 173.7 11.74 -2 -4 1 140.34 11.2 -2 4 1 171.12 11.78 2 4 -1 172.56 11.64 -2 4 1 197.82 11.64 2 4 1 183.97 11.66 -2 4 -2 2.42 2.62 -2 4 2 2.25 1.62 2 4 2 2.11 1.43 -2 4 -2 2.96 1.33 2 4 -2 2 0.41 -2 4 -2 1.54 0.37 -2 -4 2 1.61 0.33 2 4 2 2.71 1.02 2 4 -2 2.54 1.2 -2 4 2 2.05 0.9 -2 4 -3 26.55 1.81 -2 -4 -3 22.09 1.79 -2 4 -3 21.94 3.4 -2 4 3 24.22 2.78 2 4 -3 24.01 2.37 -2 -4 -3 29.16 2.32 -2 4 3 28.6 2.18 -2 4 -3 21.92 1.83 2 4 3 25.84 2.51 -2 -4 3 19.08 1.77 -2 -4 -4 18.16 1.79 2 4 -4 11.55 1.81 -2 -4 -4 15.56 1.42 -2 4 4 18.43 1.65 -2 4 -4 16.61 2.93 2 4 -4 15.5 2.24 -2 -4 4 13.67 1.32 -2 4 -4 14.95 1.39 2 4 4 15.07 2.1 -2 4 4 17.21 2.39 -2 -4 -4 18.46 1.36 2 4 -5 24.74 2.85 -2 4 -5 28.1 3.68 -2 -4 -5 31.57 2.59 -2 -4 5 26.34 2.27 -2 -4 -5 24.82 2.36 -2 4 5 33.18 3.33 2 4 5 31.37 3.05 -2 4 -5 30.1 2.37 2 -4 -5 36.74 3.03 2 4 5 33.53 2.77 -2 -4 -6 159.46 10.4 -2 -4 6 117.6 10.12 2 4 6 145.53 10.43 -2 4 6 154.31 10.28 -2 4 6 134.44 10.89 2 4 6 139.38 10.69 -2 4 -6 128.47 10.22 2 -4 -6 170.77 10.71 -2 -4 -6 131.32 10.22 -2 -4 -7 21.8 2.14 2 4 7 34.16 3.06 -2 -4 -7 17.13 1.87 -2 4 -7 18.11 1.9 -2 4 7 18.85 3.14 2 -4 -7 19.97 2.61 2 4 7 20.47 2.66 2 4 7 18.18 2.21 -2 4 7 22.44 1.97 2 4 8 29.56 3.03 -2 4 8 32.03 2.82 2 4 8 54.31 3.92 -2 -4 -8 32.55 2.94 2 4 8 31.52 3.54 -2 4 -8 31.56 2.83 2 -4 -8 34.64 3.44 -2 4 8 28.26 4.01 -2 -4 -8 30.16 2.79 2 4 9 32.59 3.25 2 4 9 48.13 3.86 -2 -4 -9 37.23 3.1 2 4 9 30.89 3.71 -2 4 -9 31.72 3.01 -2 4 9 27.58 4.2 2 -4 -9 35.71 3.59 -2 -4 -9 30.17 2.92 2 4 10 40.05 3.6 2 -4 10 21.38 4.92 2 4 10 25.15 2.72 -2 -4 -10 27.26 2.58 -2 -4 -10 24.4 2.88 -2 4 -10 23 2.5 -2 4 10 18.09 4.14 2 4 10 22.54 3.41 -2 -4 -10 21.31 2.4 2 -4 -10 26.6 3.19 2 -4 10 26.48 2.97 2 -4 11 0.06 1.86 -2 4 11 1.33 1.34 2 -4 11 -0.12 4.5 2 4 11 2.08 2.5 -2 -4 -11 0.98 1.26 -2 4 -11 1.42 1.37 2 4 11 2.27 1.85 2 4 -11 1.4 2.39 2 -4 -11 0.7 2.27 2 4 11 3.24 2.76 -2 4 11 -4.54 3.71 -2 -4 -11 3.91 2.04 2 -4 12 23.57 2.92 2 4 12 21.56 3.27 -2 4 12 25.29 2.65 2 4 12 36.98 3.72 2 4 12 25.77 3.03 -2 4 -12 29.36 3.22 2 4 -12 28.77 3.56 -2 4 12 13.13 4.96 2 -4 -12 27.98 3.37 -2 -4 -12 20.81 2.61 2 4 12 21.26 3.76 -2 -4 -12 27.57 3.07 -2 4 -12 20.94 2.66 2 -4 13 16.49 2.64 2 4 13 18.4 3.07 -2 4 13 22.19 2.49 -2 -4 -13 19.06 2.45 -2 4 -13 19.43 2.57 2 4 13 21.94 2.95 2 4 -13 21.8 3.44 2 4 13 12.37 4.07 -2 -4 -13 18.85 2.86 2 4 13 37.32 3.99 2 4 14 76.73 5.64 2 4 14 35.45 5.95 -2 -4 -14 45.49 4.4 -2 4 -14 44.03 4.35 -2 -4 -14 43.53 4.24 -2 -4 14 41.81 3.95 2 4 14 45.01 4.75 2 -4 14 43.05 4.37 -2 4 14 55.67 4.33 2 4 15 18.7 3.68 -2 4 15 20.22 4.14 2 -4 15 9.63 2.31 2 4 15 9.03 2.71 -2 4 15 12.34 2.27 -2 -4 15 10.64 1.83 -2 4 -15 10.49 2.2 -2 -4 -15 10.32 2.24 2 4 16 23.44 3.98 -2 4 16 34.88 4.5 2 -4 16 13.21 2.71 2 4 16 15.11 3.25 -2 -4 16 16.24 2.27 -2 4 16 18.86 2.56 -2 -4 -16 19.26 2.73 -2 4 17 2.7 3.6 2 4 17 -2.19 3.65 2 4 17 0.59 2.81 -2 -4 -17 0.67 2.02 2 4 18 33.36 4.87 -2 4 18 35.06 5.32 2 4 19 12.49 4.26 -2 4 19 18.26 4.99 -2 4 20 -0.87 4.77 2 4 20 4.26 4.35 2 4 21 38.41 6.01 -2 4 21 40.95 6.3 -2 4 22 24.13 5.71 2 4 22 18.84 5.42 2 4 23 27.34 6.33 -2 4 23 37.81 6.32 2 4 24 2.34 5.82 -2 4 24 3.77 5.65 -2 4 25 2.7 5.68 -2 5 0 60 5.55 -2 5 0 73.79 5.49 2 5 0 62.22 5.35 2 5 1 752.13 58.27 -2 5 -1 737.43 58.26 -2 5 1 701.23 58.27 2 5 -1 768.31 58.2 -2 5 -1 914.22 58.37 -2 5 1 867.85 58.18 2 5 1 797.18 58.2 -2 5 -2 56.77 6.55 -2 5 2 63.3 5.96 -2 5 -2 71.44 5.9 2 5 2 72.7 5.98 2 5 -2 64.23 5.71 -2 5 2 77.02 5.67 2 5 2 74.44 5.74 -2 5 -3 492.02 40.53 -2 5 3 536.43 40.35 2 5 -3 509.8 40.12 -2 5 3 612.2 40.03 -2 5 -3 538.91 40.19 2 5 3 523.2 40.22 2 5 -4 19.31 2.44 -2 5 4 25.18 2.26 -2 5 -4 15.42 3.45 2 5 4 22.13 2.82 -2 5 4 21.86 3.15 2 5 5 945.12 73.58 -2 5 5 916.23 73.68 2 5 -5 908.24 73.47 -2 -5 -5 1117.47 73.37 2 5 5 1043.33 73.4 -2 -5 -6 33.31 2.87 2 5 -6 21.4 2.99 2 5 6 32.43 3.51 -2 5 6 26.88 3.69 2 5 6 32.59 3.01 2 5 7 116.7 8.7 2 5 7 104.39 9.04 -2 5 7 102.57 9.28 -2 -5 -7 112.13 8.55 -2 -5 -8 79.3 6.6 2 5 8 69.65 7.13 -2 5 8 69.08 7.55 2 -5 -8 91.65 7.04 2 5 8 79.67 6.75 2 5 9 1130.6 97.39 -2 5 9 1111.72 97.59 2 5 9 1267.35 97.1 -2 5 10 70.9 8.17 2 5 10 78.31 7.86 2 5 10 87.62 7.33 2 5 11 38.91 4.96 -2 5 11 33 5.65 2 5 11 40.37 4.09 -2 5 12 0.15 4.55 2 5 12 1.34 3.06 2 5 12 3.08 2.98 -2 5 13 724.06 67.67 2 5 13 687.17 67.07 2 5 14 3.26 3.53 2 5 14 2.8 4.25 2 5 15 90.28 7.69 -2 5 15 111.8 8.15 2 5 16 44.58 5.55 -2 5 16 58.76 5.97 -2 5 17 1690.63 111.53 2 5 17 1371.34 111.15 -2 5 18 57.36 6.89 2 5 18 50.93 6.49 -2 5 19 151.1 12.55 2 5 19 129.14 12.18 -2 5 20 20.11 5.59 2 5 20 14.89 5.34 2 5 21 576.05 46.7 -2 5 21 672.36 47.06 2 5 22 15.85 5.75 -2 5 22 12.3 5.93 -2 5 23 297.44 23.9 -2 6 0 71.47 6.84 2 6 0 67.96 6.7 -2 6 0 94.68 6.68 2 6 0 82.22 6.62 2 6 1 47.07 5.17 -2 6 -1 50.18 5.09 -2 6 1 49.53 5.24 -2 6 -1 62.81 5.11 2 6 1 57.13 4.91 2 6 -1 51.47 4.9 -2 6 1 64.22 4.93 2 6 2 2.55 2.38 -2 6 -2 2.64 2.22 -2 6 2 -1.01 2.45 -2 6 2 4.13 1.78 -2 6 -2 0.48 2.24 2 6 2 2.83 1.9 2 6 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1.28 -4 4 -5 6.74 1.31 -4 -4 -5 7.87 1.55 4 4 -5 5.33 1.36 -4 4 -6 179.17 13.35 -4 -4 -6 164.4 13.29 4 4 6 226.97 13.72 4 4 -6 148.5 13.31 -4 -4 -6 191.8 13.36 4 4 6 179.41 13.37 -4 4 6 150.28 13.82 4 4 6 168.39 13.46 4 -4 -6 190.74 13.5 4 4 7 12.22 2.4 4 4 -7 7.67 1.61 -4 -4 -7 12.79 1.84 4 4 7 12.43 1.88 4 4 7 10.13 2.16 4 -4 -7 13.13 2.31 -4 4 7 7.54 2.99 -4 -4 -7 12.01 1.77 4 -4 8 1131.76 92.4 -4 -4 -8 1356.82 91.63 4 4 8 1160.64 91.6 4 4 8 1089.19 91.7 -4 4 8 1090.95 92.18 4 -4 -8 1304.21 91.8 4 4 9 72.3 6.31 -4 -4 -9 86.05 6.29 -4 4 9 56.28 7.43 4 -4 -9 79.38 6.55 4 4 9 67.17 6.45 4 -4 9 66.19 7.94 4 4 9 94.76 6.74 4 4 10 519.47 41.02 -4 4 -10 538.88 41.06 4 4 -10 634.84 41.3 4 4 10 459.01 41.12 -4 4 10 461.1 41.92 4 -4 -10 613.5 41.28 4 -4 10 526.1 41.97 4 4 10 699.21 41.43 4 4 11 58.15 5.67 -4 4 -11 68.25 5.72 4 4 -11 76.07 6.27 4 -4 -11 73.65 6.18 4 4 11 54.35 5.98 4 4 11 80.66 6.15 4 -4 11 61.12 7.82 4 4 12 478.6 36.6 -4 -4 -12 487.22 36.61 -4 4 -12 525.4 36.72 4 4 12 376.22 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1.64 2.84 19 4 -1 4.67 3 19 4 1 7.83 3.17 19 4 2 3.89 3.3 19 4 3 1.67 3.2 19 4 4 1.01 3.28 19 4 5 6.46 3.79 19 4 6 6.57 3.86 19 4 7 -0.52 3.81 19 5 -3 208.93 16.33 20 0 0 241.55 18.39 20 0 1 -0.25 2.21 20 0 -1 -0.92 2.22 20 0 -2 0.98 2.26 20 0 -3 -0.63 2.19 20 0 -4 260.86 19.81 20 0 -5 2.92 2.4 20 0 6 152.75 13.93 20 0 -6 105.14 9 20 0 7 -6.92 9.15 20 0 -7 0.06 2.3 20 0 8 195.47 15.66 20 0 -8 119.1 10.03 20 0 9 -5.43 10.37 20 0 -9 -0.56 2.19 20 0 10 94.16 13.4 20 0 -10 46.5 4.74 20 0 11 12.39 12.31 20 0 12 162.57 19.17 20 -1 0 0.66 2.25 20 1 0 1.52 2.25 20 -1 1 209.53 15.99 20 1 1 211.69 16.04 20 -1 -1 202.27 15.96 20 1 -1 211.04 16.03 20 -1 -2 -1.4 2.27 20 1 -2 -2.14 2.25 20 -1 -3 48.72 4.82 20 1 -3 52.01 4.9 20 -1 4 -2.64 7.38 20 -1 -4 1.02 2.3 20 1 -4 3.51 2.42 20 -1 5 221.29 18.41 20 -1 -5 194.81 15.29 20 1 -5 197.58 15.32 20 -1 6 1.46 8.32 20 -1 -6 1.51 2.34 20 1 -6 3.93 2.48 20 -1 7 84.16 11.62 20 -1 -7 65.19 5.9 20 1 -7 65.42 5.89 20 -1 8 6.59 9.73 20 -1 -8 4.52 2.26 20 1 -8 2.28 2.24 20 -1 -9 210.92 16.36 20 1 -9 203.88 16.35 20 1 10 9.14 12.14 20 -1 10 -6.32 10.67 20 -1 -10 2.38 2.31 20 1 -10 2.98 2.33 20 1 11 11.58 13 20 -1 11 15.48 10.72 20 1 12 2.13 12.56 20 -2 0 114.21 9.72 20 2 0 131.87 9.91 20 -2 -1 -1.13 2.13 20 2 -1 -0.39 2.34 20 -2 -2 1.01 2.16 20 2 -2 4.19 2.35 20 -2 -3 1.74 2.26 20 2 -3 3.36 2.43 20 -2 -4 145.97 11.75 20 2 -4 154.3 11.85 20 -2 -5 10.22 2.52 20 2 -5 9.38 2.59 20 -2 6 37.73 8.77 20 -2 -6 27.35 3.41 20 2 -6 26.69 3.51 20 2 6 21.08 4.31 20 -2 7 2.6 8.56 20 -2 -7 1.16 2.37 20 2 -7 0.07 2.38 20 2 7 -3.99 3.54 20 2 8 89.29 8.88 20 -2 8 123.05 13.15 20 -2 -8 100.68 8.14 20 2 -8 100.84 8.15 20 -2 9 0.24 9.37 20 -2 -9 1.39 2.2 20 2 -9 0.62 2.23 20 2 9 -1.02 3.64 20 -2 -10 10.85 2.43 20 2 10 6.09 3.99 20 3 0 16.48 3.03 20 -3 -1 164.99 13.62 20 3 -1 193.66 13.9 20 -3 -2 6.52 2.39 20 3 -2 7.44 2.64 20 -3 -3 57.99 5.34 20 3 -3 65.14 5.59 20 3 3 53.19 5.97 20 -3 -4 0.77 2.11 20 3 -4 -1.61 2.5 20 3 4 2.08 3.29 20 -3 -5 168.71 13.54 20 3 -5 197.85 13.77 20 3 5 156.56 14.02 20 -3 -6 2.21 2.15 20 3 -6 4.29 2.6 20 3 6 2.25 3.51 20 -3 -7 49.66 4.83 20 3 -7 55.52 5.04 20 3 7 41.36 5.76 20 -3 -8 5.64 2.47 20 3 -8 5.2 2.55 20 3 8 4.01 3.86 20 -3 -9 167.92 13.02 20 4 1 -0.51 3.26 20 4 2 3.34 3.38 20 4 3 1.99 3.54 21 0 0 1.23 2.4 21 0 -1 1.3 2.44 21 0 -2 558.19 41.47 21 0 -3 1.16 2.44 21 0 -4 31.14 3.8 21 0 -5 1.2 2.33 21 0 -6 372.08 27.97 21 0 8 175.63 18.6 21 0 9 4.49 11.2 21 -1 0 -2 2.39 21 1 0 3.09 2.53 21 -1 -1 2.86 2.41 21 1 -1 1.99 2.42 21 -1 -2 15.93 2.85 21 1 -2 15.67 2.83 21 -1 -3 14.03 2.8 21 1 -3 15.43 2.88 21 -1 -4 3.05 2.42 21 1 -4 1.41 2.39 21 -1 -5 7.69 2.66 21 1 -5 6.52 2.5 21 -1 5 11.16 8.62 21 -1 -6 20.56 3.12 21 1 -6 18.2 3.14 21 -1 6 28 9.32 21 -1 7 1.37 9.09 21 -1 8 4.26 10.12 21 2 0 3.29 2.52 21 -2 -1 2.84 2.22 21 2 -1 0.88 2.42 21 -2 -2 292.93 22.48 21 2 -2 303.06 22.57 21 -2 -3 8.27 2.54 21 2 -3 8.3 2.74 21 -2 -4 8.42 2.58 21 2 -4 12.42 2.81 21 -2 -5 -1.17 2.41 21 2 -5 1.16 2.46 21 -2 -6 230.43 17.63 21 2 8 48.33 5.81 21 -3 -1 3.05 2.37 21 3 -1 5.99 2.74 21 -3 -2 6.52 2.48 21 3 -2 6.95 2.82 21 -3 -3 29.88 3.66 21 3 -3 32.59 3.94 21 -3 -4 1.33 2.3 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 Cl2 95.10(8) . . ? Cl1 Bi1 Cl3 90.39(8) . . ? Cl1 Bi1 Cl4 168.70(8) . 8_755 ? Cl1 Bi1 Cl4 86.46(8) . . ? Cl1 Bi1 Cl5 90.47(8) . . ? Cl2 Bi1 Cl3 86.72(7) . . ? Cl2 Bi1 Cl4 178.43(8) . . ? Cl2 Bi1 Cl4 96.11(8) . 8_755 ? Cl2 Bi1 Cl5 90.74(8) . . ? Cl3 Bi1 Cl4 88.82(8) . 8_755 ? Cl3 Bi1 Cl4 93.37(8) . . ? Cl3 Bi1 Cl5 177.38(7) . . ? Cl4 Bi1 Cl4 82.33(3) . 8_755 ? Cl5 Bi1 Cl4 89.15(8) . . ? Cl5 Bi1 Cl4 90.82(8) . 8_755 ? Bi1 Cl4 Bi1 150.17(11) . 8_765 ? 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 . . ? 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 . . ? N2 C4 H4A 109.6 . . ? N2 C4 H4B 109.6 . . ? N2 C4 C3 110.5(12) . . ? H4A C4 H4B 108.1 . . ? C3 C4 H4A 109.6 . . ? C3 C4 H4B 109.6 . . ? N1 C2 H2D 109.2 . . ? N1 C2 H2E 109.2 . . ? N1 C2 C1 112.2(10) . . ? H2D C2 H2E 107.9 . . ? C1 C2 H2D 109.2 . . ? C1 C2 H2E 109.2 . . ? 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 . . ? 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 2.548(2) . ? Bi1 Cl2 2.594(2) . ? Bi1 Cl3 2.688(3) . ? Bi1 Cl4 2.839(2) . ? Bi1 Cl4 2.928(2) 8_755 ? Bi1 Cl5 2.715(3) . ? N2 H2A 0.8900 . ? N2 H2B 0.8900 . ? N2 H2C 0.8900 . ? N2 C4 1.491(16) . ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N1 H1C 0.8900 . ? N1 C2 1.477(14) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C4 C3 1.52(2) . ? C2 H2D 0.9700 . ? C2 H2E 0.9700 . ? C2 C1 1.509(19) . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C1 H1D 0.9600 . ? C1 H1E 0.9600 . ? C1 H1F 0.9600 . ?