#------------------------------------------------------------------------------ #$Date: 2023-12-03 01:40:56 +0200 (Sun, 03 Dec 2023) $ #$Revision: 287949 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247810.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_7247810 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 Br2.121 Cl2.879, 2(C2 H8 N)' _chemical_formula_sum 'C4 H16 Bi Br2.12 Cl2.88 N2' _chemical_formula_weight 572.73 _space_group_crystal_system orthorhombic _space_group_IT_number 41 _space_group_name_Hall 'A 2 -2ab' _space_group_name_H-M_alt 'A e a 2' _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 17.7119(5) _cell_length_b 22.0532(7) _cell_length_c 7.5527(2) _cell_measurement_reflns_used 5416 _cell_measurement_temperature 90(2) _cell_measurement_theta_max 26.8700 _cell_measurement_theta_min 1.8440 _cell_volume 2950.12(15) _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 90(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.960 _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 -18.00 11.00 0.50 64.99 -- 10.00 -20.00 36.00 58 2 \w -99.00 -74.00 0.50 64.99 -- -10.20 -20.00 36.00 50 3 \w -10.00 33.00 0.50 64.99 -- 10.00 77.00 -90.00 86 4 \w 50.00 99.00 0.50 64.99 -- 10.00 77.00 -90.00 98 5 \w -14.00 99.00 0.50 64.99 -- 10.00 77.00 -30.00 226 6 \w -57.00 -19.00 0.50 64.99 -- 10.00 -77.00-180.00 76 7 \w -26.00 -1.00 0.50 64.99 -- -10.20 -20.00 36.00 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 0.0036546000 _diffrn_orient_matrix_UB_12 -0.0315746000 _diffrn_orient_matrix_UB_13 -0.0153441000 _diffrn_orient_matrix_UB_21 -0.0384452000 _diffrn_orient_matrix_UB_22 -0.0041873000 _diffrn_orient_matrix_UB_23 0.0233680000 _diffrn_orient_matrix_UB_31 -0.0106373000 _diffrn_orient_matrix_UB_32 0.0043197000 _diffrn_orient_matrix_UB_33 -0.0896938000 _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 0.0646 _diffrn_reflns_av_unetI/netI 0.0389 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.960 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 7790 _diffrn_reflns_point_group_measured_fraction_full 0.783 _diffrn_reflns_point_group_measured_fraction_max 0.731 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.918 _diffrn_reflns_theta_min 1.847 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 18.185 _exptl_absorpt_correction_T_max 0.02805 _exptl_absorpt_correction_T_min 0.01113 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 2.579 _exptl_crystal_description crystalline _exptl_crystal_F_000 2081 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad 0.400 _refine_diff_density_max 5.452 _refine_diff_density_min -3.641 _refine_diff_density_rms 0.331 _refine_ls_abs_structure_details ; Classical Flack method preferred over Parsons because s.u. lower. ; _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.165 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 114 _refine_ls_number_reflns 2336 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.165 _refine_ls_R_factor_all 0.0769 _refine_ls_R_factor_gt 0.0714 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1487P)^2^+16.3771P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1279 _refine_ls_wR_factor_ref 0.1332 _reflns_Friedel_coverage 0.411 _reflns_Friedel_fraction_full 0.528 _reflns_Friedel_fraction_max 0.463 _reflns_number_gt 2039 _reflns_number_total 2336 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL ab256r2lt_051122_rint0.4_b.res in Aba2 ab256r2lt_051122_rint0.4.res created by SHELXL-2018/3 at 16:01:05 on 01-Jun-2023 REM Old TITL AB256R2LT_051122_rint0 in Aea2 REM SHELXT solution in Aba2: R1 0.173, Rweak 0.010, Alpha 0.033 REM 0.727 for 97 systematic absences, Orientation as input REM Formula found by SHELXT: C3 N2 Br4 Bi CELL 0.71073 17.7119 22.0532 7.5527 90 90 90 ZERR 8 0.0005 0.0007 0.0002 0 0 0 LATT -5 SYMM -X,-Y,+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,+Z SFAC C H Bi Br Cl N UNIT 32 128 8 16.97 23.03 16 EADP Br4 Cl4 EADP Br2 Cl2 EADP Br3 Cl3 EADP Br1 Cl1 EADP Br5 Cl5 EXYZ Br4 Cl4 EXYZ Br2 Cl2 EXYZ Br3 Cl3 EXYZ Br1 Cl1 EXYZ Br5 Cl5 L.S. 40 PLAN 20 CONF LIST 6 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.148700 16.377098 FVAR 0.09327 0.10072 0.56542 0.35732 0.45771 0.63995 BI1 3 0.631272 0.634063 0.348594 11.00000 0.03088 0.04133 = 0.05269 0.00052 0.00048 0.00403 PART 15 BR5 4 0.660863 0.508643 0.353622 61.00000 0.04733 0.03638 = 0.13734 -0.00238 0.01755 0.00829 PART 13 BR1 4 0.526050 0.618694 0.097209 51.00000 0.10399 0.10131 = 0.04719 0.00580 -0.02869 -0.03056 PART 9 BR2 4 0.528027 0.624097 0.602505 31.00000 0.06724 0.07360 = 0.09201 0.00623 0.03449 0.00794 PART 11 BR3 4 0.600024 0.755817 0.348058 41.00000 0.06927 0.03820 = 0.15691 -0.00172 -0.02327 0.01026 PART 5 BR4 4 0.732687 0.651428 0.646658 21.00000 0.07080 0.11159 = 0.08742 0.02763 -0.04421 -0.02566 PART 6 CL4 5 0.732687 0.651428 0.646658 -21.00000 0.07080 0.11159 = 0.08742 0.02763 -0.04421 -0.02566 PART 10 CL2 5 0.528027 0.624097 0.602505 -31.00000 0.06724 0.07360 = 0.09201 0.00623 0.03449 0.00794 PART 12 CL3 5 0.600024 0.755817 0.348058 -41.00000 0.06927 0.03820 = 0.15691 -0.00172 -0.02327 0.01026 PART 14 CL1 5 0.526050 0.618694 0.097209 -51.00000 0.10399 0.10131 = 0.04719 0.00580 -0.02869 -0.03056 PART 16 CL5 5 0.660863 0.508643 0.353622 -61.00000 0.04733 0.03638 = 0.13734 -0.00238 0.01755 0.00829 PART 0 N1 6 0.851556 0.531576 0.346126 11.00000 0.04394 0.05575 = 0.09237 -0.03338 -0.01110 0.00451 AFIX 33 H1A 2 0.882336 0.563331 0.337272 11.00000 -1.20000 H1B 2 0.817806 0.532728 0.258889 11.00000 -1.20000 H1C 2 0.827785 0.532735 0.449890 11.00000 -1.20000 AFIX 0 C4 1 0.847822 0.421622 0.347235 11.00000 0.06396 0.05636 = 0.18506 0.03117 0.06145 0.02108 AFIX 33 H4A 2 0.879283 0.386310 0.338207 11.00000 -1.50000 H4B 2 0.822145 0.421397 0.459171 11.00000 -1.50000 H4C 2 0.811381 0.421389 0.253147 11.00000 -1.50000 AFIX 0 C6 1 0.894821 0.476460 0.333713 11.00000 0.07260 0.05487 = 0.11990 0.01242 -0.02318 0.00936 AFIX 23 H6A 2 0.932225 0.475940 0.427512 11.00000 -1.20000 H6B 2 0.921463 0.475932 0.221514 11.00000 -1.20000 AFIX 0 C3 1 0.684522 0.324106 0.364109 11.00000 0.05855 0.07004 = 0.10192 -0.02533 0.01869 -0.01053 AFIX 33 H3A 2 0.692376 0.357466 0.284557 11.00000 -1.50000 H3B 2 0.676261 0.339298 0.481638 11.00000 -1.50000 H3C 2 0.728239 0.298374 0.363546 11.00000 -1.50000 AFIX 0 N2 6 0.592042 0.245728 0.371821 11.00000 0.11373 0.13202 = 0.14217 -0.05095 0.05964 -0.08595 AFIX 33 H2A 2 0.552352 0.235474 0.306046 11.00000 -1.20000 H2B 2 0.625178 0.215391 0.372554 11.00000 -1.20000 H2C 2 0.576990 0.253331 0.482035 11.00000 -1.20000 AFIX 0 C1 1 0.621689 0.290998 0.309833 11.00000 0.20419 0.33052 = 0.18204 -0.05510 0.08517 -0.21663 AFIX 23 H1D 2 0.581266 0.320613 0.304323 11.00000 -1.20000 H1E 2 0.632511 0.280266 0.187897 11.00000 -1.20000 AFIX 0 HKLF 4 REM ab256r2lt_051122_rint0.4_b.res in Aba2 REM wR2 = 0.1232, GooF = S = 1.165, Restrained GooF = 1.165 for all data REM R1 = 0.0714 for 2039 Fo > 4sig(Fo) and 0.0769 for all 2336 data REM 114 parameters refined using 1 restraints END WGHT 0.1487 16.5180 REM Highest difference peak 5.452, deepest hole -3.641, 1-sigma level 0.331 Q1 1 0.6301 0.6339 0.4638 11.00000 0.05 5.45 Q2 1 0.6297 0.6338 0.2368 11.00000 0.05 5.29 Q3 1 0.6430 0.5978 0.3508 11.00000 0.05 2.69 Q4 1 0.6485 0.6703 0.3504 11.00000 0.05 2.22 Q5 1 0.6193 0.7573 0.4305 11.00000 0.05 1.60 Q6 1 0.6737 0.5095 0.2379 11.00000 0.05 1.58 Q7 1 0.7795 0.6620 0.5517 11.00000 0.05 1.57 Q8 1 0.6697 0.5095 0.4709 11.00000 0.05 1.51 Q9 1 0.6196 0.7569 0.2691 11.00000 0.05 1.45 Q10 1 0.6297 0.6841 0.1984 11.00000 0.05 1.44 Q11 1 0.6301 0.6840 0.5033 11.00000 0.05 1.43 Q12 1 0.6579 0.5484 0.3538 11.00000 0.05 1.36 Q13 1 0.6330 0.5808 0.2121 11.00000 0.05 1.30 Q14 1 0.6314 0.5823 0.4948 11.00000 0.05 1.22 Q15 1 0.7163 0.6610 0.6407 11.00000 0.05 1.21 Q16 1 0.7519 0.6192 0.6105 11.00000 0.05 1.18 Q17 1 0.5129 0.6204 0.7054 11.00000 0.05 1.12 Q18 1 0.5115 0.6187 -0.0063 11.00000 0.05 1.06 Q19 1 0.6265 0.7202 0.2888 11.00000 0.05 1.05 Q20 1 0.5249 0.6207 0.1762 11.00000 0.05 1.00 REM The information below was added by Olex2. REM REM R1 = 0.0714 for 2039 Fo > 4sig(Fo) and 0.0769 for all 8118 data REM 114 parameters refined using n/a restraints REM Highest difference peak 5.45, deepest hole -3.64 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0769 REM R1_gt = 0.0714 REM wR_ref = 0.1232 REM GOOF = 1.165 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 8118 REM Reflections_gt = 2039 REM Parameters = 114 REM Hole = -3.64 REM Peak = 5.45 ; _cod_data_source_file d3ce01019h2.cif _cod_data_source_block ab256r2lt_051122_rint0.4 _cod_original_sg_symbol_Hall 'A 2 -2ac' _cod_database_code 7247810 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula (C2H5NH3)2BiCl2Br3 _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 99.08 _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 {Br4, Cl4} {Br2, Cl2} {Br3, Cl3} {Br1, Cl1} {Br5, Cl5} 3. Uiso/Uaniso restraints and constraints Uanis(Br4) = Uanis(Cl4) Uanis(Br2) = Uanis(Cl2) Uanis(Br3) = Uanis(Cl3) Uanis(Br1) = Uanis(Cl1) Uanis(Br5) = Uanis(Cl5) 4. Others Sof(Cl4)=1-FVAR(1) Sof(Br4)=FVAR(1) Sof(Cl2)=1-FVAR(2) Sof(Br2)=FVAR(2) Sof(Cl3)=1-FVAR(3) Sof(Br3)=FVAR(3) Sof(Cl1)=1-FVAR(4) Sof(Br1)=FVAR(4) Sof(Cl5)=1-FVAR(5) Sof(Br5)=FVAR(5) 5.a Secondary CH2 refined with riding coordinates: C6(H6A,H6B), C1(H1D,H1E) 5.b Me refined with riding coordinates: N1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), N2(H2A,H2B,H2C) ; _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 4.602 _oxdiff_exptl_absorpt_empirical_full_min 0.331 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/2, -y+1, z+1/2' '-x+1/2, y+1, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Bi1 Bi 0.63127(3) 0.63406(3) 0.3486(5) 0.0416(4) Uani 1 1 d . . . . . Br5 Br 0.66086(17) 0.50864(13) 0.3536(14) 0.0737(16) Uani 0.64(2) 1 d . . P A 15 Br1 Br 0.5260(4) 0.6187(5) 0.0972(7) 0.084(3) Uani 0.46(3) 1 d . . P A 13 Br2 Br 0.5280(4) 0.6241(3) 0.6025(9) 0.078(3) Uani 0.57(3) 1 d . . P A 9 Br3 Br 0.6000(3) 0.7558(2) 0.348(2) 0.088(3) Uani 0.36(2) 1 d . . P A 11 Br4 Br 0.7327(5) 0.6514(5) 0.6467(12) 0.090(4) Uani 0.10(2) 1 d . . P A 5 Cl4 Cl 0.7327(5) 0.6514(5) 0.6467(12) 0.090(4) Uani 0.90(2) 1 d . . P A 6 Cl2 Cl 0.5280(4) 0.6241(3) 0.6025(9) 0.078(3) Uani 0.43(3) 1 d . . P A 10 Cl3 Cl 0.6000(3) 0.7558(2) 0.348(2) 0.088(3) Uani 0.64(2) 1 d . . P A 12 Cl1 Cl 0.5260(4) 0.6187(5) 0.0972(7) 0.084(3) Uani 0.54(3) 1 d . . P A 14 Cl5 Cl 0.66086(17) 0.50864(13) 0.3536(14) 0.0737(16) Uani 0.36(2) 1 d . . P A 16 N1 N 0.8516(11) 0.5316(10) 0.346(6) 0.064(7) Uani 1 1 d . . . . . H1A H 0.882336 0.563331 0.337272 0.077 Uiso 1 1 calc R U . . . H1B H 0.817806 0.532728 0.258889 0.077 Uiso 1 1 calc R U . . . H1C H 0.827785 0.532735 0.449890 0.077 Uiso 1 1 calc R U . . . C4 C 0.8478(16) 0.4216(14) 0.347(9) 0.102(15) Uani 1 1 d . . . . . H4A H 0.879283 0.386310 0.338207 0.153 Uiso 1 1 calc R U . . . H4B H 0.822145 0.421397 0.459171 0.153 Uiso 1 1 calc R U . . . H4C H 0.811381 0.421389 0.253147 0.153 Uiso 1 1 calc R U . . . C6 C 0.895(2) 0.4765(15) 0.334(10) 0.082(12) Uani 1 1 d . . . . . H6A H 0.932225 0.475940 0.427512 0.099 Uiso 1 1 calc R U . . . H6B H 0.921463 0.475932 0.221514 0.099 Uiso 1 1 calc R U . . . C3 C 0.6845(14) 0.3241(13) 0.364(7) 0.077(9) Uani 1 1 d . . . . . H3A H 0.692376 0.357466 0.284557 0.115 Uiso 1 1 calc R U . . . H3B H 0.676261 0.339298 0.481638 0.115 Uiso 1 1 calc R U . . . H3C H 0.728239 0.298374 0.363546 0.115 Uiso 1 1 calc R U . . . N2 N 0.592(2) 0.2457(16) 0.372(7) 0.129(16) Uani 1 1 d . . . . . H2A H 0.552352 0.235474 0.306046 0.155 Uiso 1 1 calc R U . . . H2B H 0.625178 0.215391 0.372554 0.155 Uiso 1 1 calc R U . . . H2C H 0.576990 0.253331 0.482035 0.155 Uiso 1 1 calc R U . . . C1 C 0.622(3) 0.291(4) 0.310(12) 0.24(5) Uani 1 1 d . . . . . H1D H 0.581266 0.320613 0.304323 0.287 Uiso 1 1 calc R U . . . H1E H 0.632511 0.280266 0.187897 0.287 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 0.0309(5) 0.0413(6) 0.0527(6) 0.0005(10) 0.0005(8) 0.0040(2) Br5 0.0473(18) 0.0364(19) 0.137(4) -0.002(5) 0.018(4) 0.0083(12) Br1 0.104(5) 0.101(6) 0.047(3) 0.006(3) -0.029(4) -0.031(5) Br2 0.067(4) 0.074(5) 0.092(5) 0.006(3) 0.034(4) 0.008(3) Br3 0.069(3) 0.038(3) 0.157(6) -0.002(7) -0.023(7) 0.0103(19) Br4 0.071(6) 0.112(7) 0.087(7) 0.028(5) -0.044(4) -0.026(5) Cl4 0.071(6) 0.112(7) 0.087(7) 0.028(5) -0.044(4) -0.026(5) Cl2 0.067(4) 0.074(5) 0.092(5) 0.006(3) 0.034(4) 0.008(3) Cl3 0.069(3) 0.038(3) 0.157(6) -0.002(7) -0.023(7) 0.0103(19) Cl1 0.104(5) 0.101(6) 0.047(3) 0.006(3) -0.029(4) -0.031(5) Cl5 0.0473(18) 0.0364(19) 0.137(4) -0.002(5) 0.018(4) 0.0083(12) N1 0.044(9) 0.056(14) 0.092(17) -0.03(2) -0.01(2) 0.005(9) C4 0.064(16) 0.056(19) 0.19(4) 0.03(4) 0.06(3) 0.021(15) C6 0.073(17) 0.055(18) 0.12(3) 0.01(3) -0.02(3) 0.009(15) C3 0.059(14) 0.07(2) 0.10(2) -0.03(3) 0.02(3) -0.011(13) N2 0.11(2) 0.13(3) 0.14(3) -0.05(3) 0.06(3) -0.09(2) C1 0.20(6) 0.33(10) 0.18(9) -0.06(7) 0.09(6) -0.22(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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 3434.78 72.18 0 0 2 3434.24 71.8 0 0 4 5055.98 106.29 0 0 4 5045.96 105.87 0 0 6 249.88 7.82 0 0 6 276.52 7.76 0 0 8 268.08 7.94 0 -1 -1 0.27 0.37 0 -1 -1 0.83 0.37 0 1 1 0.42 0.3 0 1 1 0.01 0.31 0 -1 3 0.08 1.03 0 1 3 0.31 0.86 0 1 3 0.14 0.79 0 -1 5 0.25 1.31 0 1 5 0.49 1.29 0 1 5 0.84 1.21 0 -1 5 0.74 1.48 0 -1 7 0.6 1.69 0 1 7 0.41 1.54 0 -1 7 0.97 1.65 0 -1 9 1.8 1.79 0 1 9 0.6 1.76 0 -2 -2 4.32 0.96 0 -2 -2 4.81 0.92 0 -2 -2 3.82 0.88 0 -2 0 27.67 1.5 0 2 0 22.35 1.5 0 -2 0 27.81 1.92 0 2 0 19.43 1.8 0 2 2 3.89 0.69 0 2 2 4.84 0.83 0 -2 2 4.2 0.6 0 2 4 4.49 1.16 0 -2 4 4.88 1.56 0 2 4 3.21 1.21 0 2 6 4.63 1.64 0 -2 6 3.13 1.69 0 2 6 4.11 1.54 0 -2 6 4.83 1.88 0 -2 8 0.32 1.84 0 2 8 0.79 1.69 0 -3 -3 0.47 1.23 0 -3 -3 1.33 0.87 0 -3 -1 2.6 0.8 0 3 1 1.07 0.49 0 3 1 0.36 0.31 0 -3 3 -1.25 1.43 0 3 3 0.1 0.67 0 3 5 0.7 1.11 0 -3 5 -0.53 1.5 0 3 5 0.04 1.23 0 -3 7 1.12 1.93 0 3 7 0.14 1.46 0 -3 7 0.12 1.65 0 -3 9 1.48 1.89 0 3 9 0.39 1.63 0 -4 -4 1631.49 34.68 0 -4 -4 1572.94 35.5 0 -4 -4 1624.93 36.09 0 -4 -2 581.32 12.67 0 -4 -2 539.15 13.02 0 -4 0 2203.6 43.46 0 -4 0 2457.11 45.58 0 4 2 776.95 15.15 0 -4 2 463.48 13.98 0 4 4 1280.53 27.79 0 -4 4 1299.46 29.5 0 4 4 1207.42 27.3 0 -4 6 45.56 3.42 0 -4 6 48.17 2.98 0 4 6 48.07 2.8 0 -4 8 190.57 7.06 0 4 8 200.56 6.32 0 -5 -5 1.09 1.53 0 -5 -3 0.18 1.24 0 -5 -3 0.06 1.38 0 -5 -3 2.61 1.19 0 -5 -1 0.7 0.62 0 -5 -1 1.19 0.99 0 5 1 1.8 0.59 0 5 1 0.41 0.77 0 -5 3 0.72 0.92 0 5 3 0.35 0.95 0 5 5 -0.22 1.21 0 5 5 0.42 1.01 0 -5 5 0.38 1.81 0 -5 7 0.6 1.86 0 -5 7 -0.17 1.85 0 5 7 1.39 1.44 0 -5 9 0.83 1.9 0 5 9 0.06 1.56 0 -6 -4 149.37 5.39 0 -6 -4 146.59 5.37 0 -6 -4 142.97 5.41 0 -6 -2 263.83 7.26 0 -6 -2 193.02 8.33 0 6 0 393.71 13.64 0 -6 0 542.09 13.19 0 6 0 297.09 15.34 0 -6 0 581.23 14.54 0 6 2 191.37 4.92 0 6 2 197.97 5.72 0 -6 2 187.69 7.05 0 -6 4 116.51 5.47 0 6 4 116.22 4.18 0 6 6 73.95 3.35 0 -6 6 73.65 4.36 0 6 8 10.25 1.84 0 -6 8 9.76 2.4 0 -6 8 11.25 2.31 0 -7 -5 1.26 1.79 0 -7 -3 -0.22 1.9 0 -7 -3 0.2 1.08 0 -7 -3 1.53 1.43 0 -7 -1 0.53 0.94 0 -7 -1 0.44 1.5 0 7 1 1.48 1.22 0 -7 1 0.72 1.7 0 -7 1 -0.68 1.95 0 7 1 -1.18 1.55 0 -7 1 3.09 2.84 0 7 3 0.12 0.94 0 7 3 0.78 0.71 0 -7 3 0.5 1.31 0 7 5 0.9 1.61 0 -7 5 -0.9 2.24 0 7 7 -0.12 1.45 0 -7 7 0.56 2.06 0 -7 9 3.67 2.15 0 7 9 -0.09 2.61 0 -7 9 -1.39 1.99 0 -8 -4 2788.78 55.61 0 -8 -4 2276.78 55.95 0 -8 -2 1408.54 29.21 0 -8 -2 1028.04 30.65 0 8 0 6951.89 173.63 0 -8 0 9428.48 174.04 0 8 0 5678.41 178.44 0 -8 0 9319.59 172.62 0 8 2 994.11 23.08 0 -8 2 950.54 25.3 0 8 2 1029.27 22.1 0 8 4 1941.53 40.92 0 8 4 1913.81 41.73 0 8 6 125.11 4.49 0 -8 6 113.13 5.72 0 8 8 159.08 5.36 0 -8 8 147.24 6.46 0 -9 -5 0.45 2.03 0 -9 -3 -1.4 2.43 0 -9 -3 2.47 1.84 0 -9 -3 0.62 1.17 0 -9 -1 0.08 1.25 0 -9 -1 0.48 1.83 0 -9 -1 0.12 2.3 0 9 1 1.29 1.69 0 -9 1 0.3 3.02 0 -9 1 -1.74 2.46 0 -9 1 1.22 2.04 0 9 3 0.57 0.71 0 9 3 0.61 1.08 0 -9 3 0.29 1.64 0 -9 5 -0.84 2.37 0 9 5 0.31 1.25 0 9 7 0.81 1.37 0 -9 7 1.17 2.27 0 -9 9 2.27 2.16 0 9 9 0.56 1.5 0 -9 9 -0.83 2.07 0 -10 -4 190.06 6.78 0 -10 -2 390.53 9.94 0 -10 -2 405.34 11.23 0 -10 0 680.52 17.2 0 -10 0 677.1 16.15 0 10 0 538.52 18.08 0 10 0 445.35 21.88 0 -10 0 421.61 16.56 0 10 2 318.18 9.15 0 10 2 300.17 9.58 0 10 4 124.92 4.42 0 -10 6 90.54 5.35 0 10 6 85.85 3.5 0 10 8 11.3 1.73 0 -10 8 12.66 2.67 0 -11 -3 1.04 2 0 -11 -3 -1.46 2.34 0 -11 -1 0.76 1.44 0 -11 -1 0.52 1.9 0 -11 -1 -1.55 2.58 0 -11 1 -1.86 3.28 0 11 1 0.73 2.48 0 -11 1 -1.75 2.43 0 11 1 -0.74 2.75 0 -11 1 0.13 2.2 0 11 3 0.24 0.84 0 11 3 0.87 1.27 0 -11 3 -0.25 1.92 0 -11 5 -1.85 2.6 0 11 5 2.21 1.35 0 11 7 2.22 1.19 0 -11 7 0.08 2.4 0 -12 -4 458.28 12.96 0 -12 -2 6.43 2.77 0 -12 -2 9.15 1.75 0 -12 -2 11.17 2.33 0 -12 0 602.68 15.84 0 12 0 439.95 21.36 0 -12 0 339.85 14.67 0 -12 0 563.59 14.44 0 12 0 482.1 17.06 0 -12 2 9.55 3.67 0 12 2 14.08 2.31 0 -12 2 5.13 2.64 0 12 2 7.86 2.01 0 -12 2 9.27 2.84 0 12 4 273.03 7.91 0 -12 6 9.17 2.94 0 12 6 12.44 1.72 0 12 8 72.79 3.13 0 -12 8 67.55 4.71 0 -13 -3 -1.13 2.46 0 -13 -3 0.25 4.01 0 -13 -1 1.58 2.3 0 -13 -1 -0.92 2.61 0 -13 -1 0.57 1.63 0 13 1 -1.01 3.89 0 -13 1 -0.81 2.57 0 13 1 -0.46 3.31 0 -13 1 -1.59 2.95 0 -13 1 -0.56 2.42 0 13 3 -2.25 1.81 0 -13 3 4.11 3.69 0 13 3 2 1.54 0 -13 3 2.05 2.75 0 -13 3 1.18 1.93 0 -13 5 -0.55 2.59 0 13 5 0.91 1.29 0 -13 7 0.96 2.43 0 13 7 1.4 1.28 0 -14 -2 315.08 13.02 0 -14 -2 437.11 12.47 0 -14 0 455.96 12.48 0 -14 0 462.83 13.23 0 14 0 418.93 15.71 0 -14 2 389.38 11.58 0 -14 2 292.14 11.4 0 14 2 307.2 10.54 0 14 2 270.86 10.99 0 -14 2 413.15 14.61 0 14 4 108.76 4.51 0 14 6 85.35 3.65 0 -14 6 87.54 5.75 0 -14 8 22.88 3.5 0 14 8 26.7 2.01 0 -15 -3 -0.17 2.49 0 -15 -3 0.93 2.69 0 -15 -1 0.48 2.17 0 -15 -1 -1.01 2.94 0 -15 1 0.95 2.69 0 15 1 -4.06 6.26 0 15 1 0.37 3.52 0 -15 1 -0.18 2.48 0 -15 1 -1.1 2.92 0 15 3 1.77 1.94 0 15 3 0.99 1.79 0 -15 3 1.18 2.16 0 15 5 -0.17 1.33 0 -15 5 -0.99 2.85 0 -15 7 -0.95 2.75 0 15 7 -0.06 1.29 0 -16 -2 236.43 10.6 0 -16 -2 323.62 10.42 0 -16 0 1430.44 31.16 0 -16 0 1375.46 29.97 0 16 0 1456.23 44.62 0 16 2 239.72 9.6 0 -16 2 262.52 10.78 0 -16 2 219.86 9.48 0 16 2 201.39 10.68 0 -16 2 289.09 9.48 0 16 4 281.69 9.03 0 16 4 296.31 8.41 0 -16 6 19.16 3.5 0 16 6 15.28 1.81 0 -17 -1 2.02 2.44 0 -17 1 -0.65 2.73 0 17 1 -1.63 6.47 0 -17 1 1.01 2.45 0 17 1 0.45 4.22 0 17 3 0.51 2.02 0 17 3 -0.11 2.09 0 -17 3 -0.05 2.38 0 17 5 -2.6 1.97 0 -17 5 -1.17 2.94 0 17 7 -0.94 1.36 0 -17 7 1.31 2.67 0 18 0 529.33 24.72 0 -18 0 492.28 13.76 0 18 2 488.71 15.47 0 18 2 370.49 16.88 0 18 4 108.75 5.28 0 18 6 56.6 3.25 0 -18 6 78.02 5.38 0 19 1 -0.17 7.58 0 19 1 0.83 4.23 0 19 3 -0.85 2.81 0 19 3 -0.91 2.94 0 19 5 2 1.69 0 -19 5 -1.35 3.11 0 19 7 -2.54 1.64 0 20 0 81.16 11.45 0 20 2 0.12 5.7 0 20 2 2.9 4.48 0 20 4 23 3 0 -20 6 2.13 3.09 0 20 6 2.54 1.67 0 21 1 3.47 7.03 0 21 1 1.21 4.65 0 21 3 -3.68 3.94 0 -21 5 0.56 2.91 0 21 5 0.83 1.92 0 22 0 237.44 16.71 0 22 2 307.85 12.48 0 22 2 270.34 16.13 0 22 4 54.62 5.25 0 23 1 10.82 8.86 0 23 3 -2.91 5.41 0 23 5 -0.04 2.47 0 -23 5 0.63 2.98 0 24 0 149.64 14.08 0 24 2 21.77 8 0 24 4 13.51 4.38 0 25 1 7.27 8.55 0 25 3 1.92 5.92 0 26 2 219.28 14.1 0 27 1 12.6 8.55 1 0 -2 0.23 0.87 -1 0 2 0.13 0.68 -1 0 2 0.26 0.58 1 0 2 -0.13 0.51 -1 0 4 0.44 1.18 1 0 4 -0.38 1.17 -1 0 4 -1.15 1.18 1 0 4 -0.89 1.19 1 0 6 0.85 1.42 -1 0 6 0.39 1.58 1 0 6 2.5 1.52 -1 0 6 -0.33 1.54 -1 0 8 0.87 1.78 1 0 8 1.19 1.65 1 -1 -3 683.67 16.68 1 -1 -1 781.32 17.28 1 1 -1 811.75 17.65 -1 -1 -1 785.88 17.11 1 1 1 742.92 15.8 -1 1 1 724.49 15.95 -1 -1 1 766.12 16.36 -1 1 1 729.44 16.05 -1 -1 3 504.74 12.33 1 1 3 516.55 12.35 1 1 3 513.51 12.12 -1 -1 3 516.34 12.86 1 -1 3 531.73 13.09 -1 1 3 514.07 12.51 -1 1 3 504.68 12.28 1 -1 5 139.42 5.32 1 -1 5 147.87 4.99 1 1 5 141.3 4.95 1 1 5 148.81 4.89 -1 1 5 142.16 5.06 -1 -1 5 149.72 5.1 -1 -1 5 143.4 5.35 -1 1 5 142.15 4.91 -1 -1 7 58.91 3.51 -1 -1 7 67.1 3.47 1 -1 7 62.12 3.49 -1 1 7 66.79 3.39 1 1 7 65.85 3.26 1 -1 7 65.07 3.35 -1 1 7 57.99 3.33 1 1 9 12.71 2.08 -1 -1 9 15.55 2.23 -1 1 9 12.89 2.13 1 -1 9 15.44 2.2 1 -2 -4 1088.94 27.17 1 -2 -4 1027.72 24.54 1 -2 -2 429.15 10.46 -1 -2 -2 414.05 10.28 1 -2 -2 439.95 10.67 1 -2 0 2963.1 59.3 1 -2 0 2796.67 59.48 -1 2 0 2702.15 59.85 -1 -2 0 2909.68 60.94 1 2 0 2564.66 60.68 -1 2 0 2716.8 59.63 1 2 0 2814.12 58.99 1 -2 0 2986.25 59.71 1 2 2 401.88 9.39 1 2 2 363.2 8.93 1 2 2 381.92 8.82 -1 2 2 368.61 9.03 -1 -2 2 384.96 9.77 -1 2 2 374.71 9.09 -1 2 4 808.61 19.17 1 -2 4 878.91 20.4 -1 2 4 857.57 19.24 1 2 4 817.22 19.07 -1 -2 4 831.69 20 1 2 4 839.48 19.06 1 -2 6 163.82 6.1 -1 -2 6 174.43 5.83 1 -2 6 175.06 5.76 -1 -2 6 163.73 6.1 1 2 6 161.15 5.51 -1 2 6 181.97 5.71 1 2 6 174.04 5.55 -1 2 6 164.48 5.62 -1 -2 8 76.64 3.78 -1 -2 8 64 3.74 1 -2 8 78.22 3.75 1 2 8 74.27 3.55 -1 2 8 77.88 3.68 -1 -3 -3 523.61 12.61 1 -3 -3 494.67 12.66 1 -3 -1 827.72 19.1 1 3 -1 885.39 19.54 -1 -3 -1 860.07 18.93 -1 -3 -1 886.89 19.52 -1 -3 1 777.82 17.91 -1 -3 1 815.4 17.67 1 3 1 785.26 17.35 -1 3 1 746.15 17.37 -1 3 1 772.94 17.19 1 3 3 431.37 10.37 -1 3 3 443.32 10.57 -1 3 3 417.54 10.32 -1 -3 3 448.03 11.58 1 3 3 409.24 10.11 -1 3 5 138.38 4.76 -1 -3 5 139.17 5.47 1 3 5 136.74 4.66 -1 3 5 128.65 4.59 -1 -3 5 143 5.05 1 -3 5 133.94 5.53 1 3 5 127.78 4.43 1 3 7 72.05 3.44 -1 -3 7 71.83 3.98 -1 3 7 74.7 3.5 1 -3 7 78.5 3.71 -1 -3 7 77.94 3.77 1 -3 7 66.05 3.88 -1 3 9 17.39 2.21 -1 -3 9 21.8 2.43 1 -3 9 19.8 2.37 1 3 9 18.48 2.16 1 -4 -4 14.91 1.93 1 -4 -4 16.04 2.11 -1 -4 -4 15.95 1.89 1 -4 -4 18.94 2.12 -1 -4 -2 14.31 1.48 1 -4 -2 14.09 1.44 1 -4 -2 15 1.37 -1 -4 -2 13.72 1.37 -1 -4 -2 13.57 1.02 -1 4 0 35.74 3.31 1 4 0 36.85 2.38 1 -4 0 45.08 2.74 -1 4 0 47.05 3.01 -1 -4 0 43.34 2.5 1 -4 0 42.86 2.54 -1 -4 0 42.36 2.4 1 4 0 53.11 2.89 -1 -4 0 48.73 3.58 -1 4 2 14.02 1.27 -1 -4 2 13.57 1.19 -1 -4 2 10.96 1.53 1 4 2 10.68 1.07 -1 -4 4 12.95 2.04 1 -4 4 14.63 1.09 1 4 4 12.25 1.49 1 4 4 10.72 1.23 -1 4 4 13.58 1.57 1 -4 4 10.42 2.17 -1 4 4 12.16 1.33 -1 -4 6 9.36 1.88 -1 4 6 9.88 1.55 1 -4 6 10.97 1.93 -1 4 6 11.87 1.71 1 4 6 9.7 1.64 -1 -4 6 10.73 2.23 1 -4 6 9.92 2.2 1 -4 8 2.34 2.05 1 -4 8 1.98 1.88 -1 -4 8 1.95 1.97 -1 4 8 2.09 1.72 1 4 8 1.77 1.58 -1 -4 8 0.21 2.16 1 -5 -5 47.7 3.44 -1 -5 -5 45.79 2.89 1 -5 -5 44.02 3.03 -1 -5 -3 108.72 4.07 1 -5 -3 114.96 4.16 -1 -5 -3 102.58 3.76 -1 -5 -3 113.34 4.21 1 -5 -3 108.52 4.14 1 5 -1 99.16 4.71 1 -5 -1 86.3 3.33 -1 -5 -1 84.22 4.01 -1 -5 -1 98.2 3.79 1 -5 -1 91.56 3.53 -1 -5 1 81.08 3.63 1 5 1 72.44 3.29 -1 5 1 76.14 2.86 -1 5 1 75.18 3.11 -1 5 3 89.1 3.44 1 5 3 100.14 3.66 -1 -5 3 92.88 4.5 1 5 5 33.81 2.23 -1 5 5 34.7 2.27 1 -5 5 35.58 3.15 -1 -5 5 36.3 3.07 1 5 5 32.21 1.92 1 5 7 22.03 1.99 1 -5 7 25.6 2.49 -1 -5 7 23.27 2.67 -1 -5 7 25.12 2.49 -1 5 7 22.45 2.15 1 -5 7 24.5 2.88 1 -5 9 5.78 2.04 -1 5 9 5.24 1.73 1 5 9 4.03 1.66 -1 -5 9 5.07 2.13 1 -6 -4 672.26 16.36 -1 -6 -4 695.22 16.26 1 -6 -4 697.14 16.46 -1 -6 -2 480.47 10.84 -1 -6 -2 498.08 12.31 1 -6 -2 502.93 12.37 1 -6 0 1930.26 39.6 -1 6 0 1284.52 41.96 -1 -6 0 1829.19 39.12 1 6 0 1466.03 38.74 -1 -6 0 1973.93 38.9 -1 -6 0 2251.91 41.99 -1 6 0 1678.86 40.37 1 -6 0 1822.96 38.76 -1 6 2 367.64 9.44 -1 6 2 383.76 9.02 1 6 2 365.97 8.38 1 6 2 378.71 9.55 -1 6 4 550.82 13.57 -1 -6 4 568.2 15.41 -1 -6 6 109.82 5.3 1 -6 6 101.77 5.29 -1 6 6 108.56 4.14 1 6 6 110.62 4.07 1 6 8 53.63 2.89 -1 6 8 54.74 2.94 1 -6 8 61.5 3.65 -1 -6 8 52.73 3.71 1 -6 8 54.69 3.82 -1 -6 8 59.69 3.54 -1 -7 -5 334.33 9.45 1 -7 -5 326.95 9.54 1 -7 -3 1059.81 24.18 -1 -7 -3 1081.96 24.07 -1 -7 -3 1009.17 22.81 1 -7 -3 1073.85 23.79 -1 -7 -3 975.11 24.78 1 -7 -1 1736.75 34.92 -1 -7 -1 1706.07 35.17 1 -7 -1 1460.67 33.87 -1 -7 -1 1436.67 32.94 -1 -7 -1 1401.23 35.46 1 -7 1 1562.84 34.09 1 7 1 1318.78 32.32 -1 7 1 1443.03 33.16 -1 -7 1 1304.04 33.04 1 -7 1 1614.81 36.88 1 7 1 1287.09 33.4 -1 7 1 1420.44 32.41 -1 -7 3 788.5 19.8 1 7 3 775.87 16.61 1 7 3 740 17.54 -1 -7 3 855.32 18.55 -1 7 3 751.58 17.08 -1 7 3 765.35 17.7 1 -7 3 667.36 19.49 -1 -7 5 241.23 8.81 -1 7 5 281.23 7.84 1 7 5 283.22 7.84 1 -7 5 232.02 9 -1 -7 7 97.2 5.08 -1 7 7 96.5 3.94 1 -7 7 91.97 5.03 1 7 7 109.8 4.27 1 -7 9 27.59 2.74 -1 7 9 30.17 2.83 -1 -7 9 29.17 2.88 1 -8 -4 218.03 6.69 1 -8 -4 219.73 7.09 -1 -8 -4 219.82 6.96 -1 -8 -4 206.92 7.02 1 -8 -2 320.58 9.2 -1 -8 -2 312.65 9.06 1 -8 -2 301.73 8.32 1 8 0 858.14 25.77 -1 -8 0 975.04 25.85 -1 -8 0 1221.34 25.62 1 -8 0 1161.02 26.44 -1 -8 0 1377.49 28.36 -1 8 0 802.83 30.66 -1 8 0 1034.81 28 1 8 0 558.98 28 1 -8 0 1122.32 25.56 -1 -8 2 235.08 7.97 -1 8 2 232.81 6.93 1 8 2 210.17 6.76 -1 8 2 207.63 6.21 -1 8 4 163.57 5.1 -1 8 4 151.05 4.42 1 8 4 148.01 4.1 -1 -8 4 161.24 6.86 1 8 4 152.69 4.91 -1 -8 6 48.11 3.82 -1 8 6 55.14 3.02 1 -8 6 48.29 4.15 1 8 6 51.87 2.76 -1 -8 8 7.81 2.54 -1 -8 8 6.54 2.25 1 8 8 6.42 1.69 -1 8 8 7.67 1.91 1 -8 8 6.93 2.57 1 -8 8 6.82 2.27 -1 -9 -5 28.37 2.86 1 -9 -5 26.93 2.89 -1 -9 -3 82.53 4.07 -1 -9 -3 74.43 4.52 -1 -9 -3 81.88 2.94 1 -9 -3 83.81 4.21 1 -9 -3 84.57 3.57 1 -9 -1 135.65 5.34 -1 -9 -1 133.32 4.7 -1 -9 -1 134.06 5.92 -1 -9 -1 117.92 6.28 -1 9 1 105.8 5.7 1 9 1 92.34 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480.65 12.28 -6 3 1 511.14 11.85 6 -3 1 524.61 12.47 -6 3 3 225.3 6.83 -6 -3 3 232.24 7.68 6 -3 3 225.65 6.92 6 -3 3 235.33 6.63 -6 -3 3 236.81 6.59 6 3 5 195.94 5.58 -6 3 5 192.35 6.19 -6 -3 5 191.62 7.02 -6 -3 5 199.83 6.48 6 -3 5 203.02 5.87 -6 3 7 43.92 2.77 -6 -3 7 45.21 3.07 -6 -3 7 42 3.23 -6 -3 9 27.27 2.7 6 4 -4 129.52 5.46 6 -4 -4 121.08 4.15 6 -4 -4 121.99 4.68 6 -4 -4 134.88 5.69 -6 -4 -2 4.47 0.84 6 4 -2 4.19 1.46 6 -4 -2 4.27 1.2 6 -4 -2 2.89 1.23 -6 4 0 226.85 7.85 -6 -4 0 272.97 8.33 -6 4 0 242.47 7.68 6 -4 0 237.02 7.77 -6 -4 0 235.07 6.67 6 -4 0 210 5.87 6 4 0 202.37 5.81 6 -4 0 226.71 6.64 -6 4 0 189.48 7.46 -6 4 2 4.49 1.15 6 -4 2 3.75 2.1 6 -4 2 3.59 1.18 -6 -4 2 3.43 1.44 6 4 2 3.02 0.78 -6 4 2 4.58 1.31 6 4 2 3.69 0.89 -6 4 4 99.17 4.02 -6 -4 4 104.39 4.94 6 -4 4 113.24 3.69 -6 -4 6 0.41 1.73 -6 -4 6 0.55 2.04 -6 4 6 1.31 1.47 -6 4 8 19.28 2.18 -6 -4 8 19.72 2.52 -6 -4 8 18.19 2.67 6 -5 -5 548.42 14.32 6 -5 -5 591.13 15.63 6 5 -3 541.19 13.94 6 -5 -3 567.12 14.6 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72.96 5.61 -18 -1 1 69.81 5.52 -18 1 1 61.59 3.82 -18 -1 1 63.21 3.9 -18 1 3 40.24 3.88 -18 -1 3 39.43 3.91 -18 -1 3 42.79 3.28 -18 1 5 28.83 3.21 -18 -1 5 28.64 3.32 -18 -2 -2 15.61 2.5 -18 -2 0 13.01 2.41 -18 2 0 11.93 2.24 -18 2 0 18.48 4.24 -18 -2 0 17.55 4.28 -18 2 2 17.08 3.39 -18 -2 2 14.47 3.26 -18 -2 2 15.32 2.42 -18 2 4 6.22 2.58 -18 -2 4 8.26 2.79 -18 -3 -3 50.27 3.61 -18 -3 -1 83.94 4.45 -18 -3 1 85.32 4.43 -18 3 1 97.78 6.35 -18 -3 1 93.64 5.97 -18 3 3 43.07 3.73 -18 -3 3 41.05 4.08 -18 -3 3 41.59 3.18 -18 3 5 34.47 3.22 -18 -3 5 34.06 3.54 -18 -4 -2 97.83 4.85 -18 4 0 315.02 12.14 -18 -4 0 308.55 9.61 -18 -4 2 87.03 4.47 -18 4 2 89.39 5.55 -18 -4 2 94.68 5.63 -18 4 4 137.99 6.13 -18 -4 4 140.68 6.48 -18 -5 -3 115.35 5.29 -18 -5 -1 157.96 6.45 -18 5 1 163.57 7.94 -18 -5 1 158.75 6.4 -18 -5 3 103.59 4.89 -18 5 3 102.08 5.54 -18 -5 3 105.11 5.86 -18 5 5 48.67 3.66 -18 -5 5 56.17 4.29 18 -6 -2 6.44 2.55 -18 -6 -2 5.73 2.53 18 -6 0 1.79 2.39 -18 -6 0 1.25 2.23 -18 6 0 1.06 3.34 18 -6 2 6.16 2.45 -18 -6 2 5.09 2.22 -18 6 2 6.3 2.85 -18 -6 2 3.87 2.88 -18 6 4 4.7 2.34 -18 -6 4 3.18 2.62 18 -7 -3 6.73 2.49 -18 -7 -3 3.9 2.6 18 -7 -1 25.75 3.24 -18 -7 -1 19.2 3.14 18 -7 1 24.29 3.07 -18 7 1 19.79 3.84 -18 -7 1 20.16 3.13 18 -7 3 5.63 2.38 -18 -7 3 7.17 2.37 -18 7 3 5.31 2.6 -18 -7 3 5.45 2.86 -18 -7 5 19.12 3.23 18 -8 -2 12.84 2.83 -18 -8 -2 7.95 2.91 18 -8 0 97.97 5.07 -18 -8 0 81.73 5.31 18 -8 2 13.25 2.74 -18 -8 2 7.47 2.63 -18 8 2 8.46 3.04 -18 8 4 51.95 3.75 -18 -8 4 61.39 4.45 18 -9 -3 71.15 4.41 -18 -9 -3 56.13 4.57 -18 -9 -1 72.23 5.41 18 -9 -1 103.12 5.24 18 -9 1 102.85 5.11 -18 9 1 83.09 5.53 -18 9 3 51.49 4.17 -18 -9 3 56.11 4.16 18 -10 -2 69.23 4.48 18 -10 0 58.5 4.3 -18 10 2 50.68 4.32 -18 -10 2 32.66 4.06 -18 10 4 26.81 3.07 18 -11 -3 2.32 2.54 18 -11 -1 17.85 3.2 18 -11 1 18.03 3.17 18 -11 3 2.67 2.39 -18 -11 3 -0.25 2.83 -18 11 3 1.72 2.28 18 -12 -2 21.6 3.32 18 -12 0 136.93 6.34 -18 12 2 16.79 2.99 18 -12 2 24.01 3.39 18 -13 -3 105.47 5.53 18 -13 -1 163.13 6.98 18 -13 1 162 6.95 -18 13 3 73.49 4.68 -18 13 3 80.83 4.87 18 13 3 89.87 4.39 18 14 -2 23.8 2.76 18 -14 -2 24.37 3.52 18 -14 0 25.94 3.57 18 14 2 19.84 2.55 18 -14 2 25.37 3.41 18 -15 -1 1.27 2.99 18 15 -1 3.3 2.18 18 -15 1 0.91 2.82 18 15 1 3.26 2.04 -19 0 -2 0.4 2.06 -19 0 0 -0.64 3.73 -19 0 0 1.27 2.03 -19 0 2 0.15 1.95 -19 0 2 1.05 3 -19 0 4 0.49 2.47 -19 -1 -3 63.54 3.96 -19 1 -1 67.47 4.09 -19 -1 -1 71.44 4.14 -19 1 1 76.94 5.83 -19 -1 1 77.58 5.75 -19 1 1 64.81 3.87 -19 -1 1 65.11 3.97 -19 1 3 52.97 4.4 -19 -1 3 50.89 4.35 -19 -1 3 51.89 3.5 -19 -2 -2 1.09 2.09 -19 2 0 3.22 3.74 -19 -2 0 4.58 2.13 -19 2 2 0.05 2.85 -19 -2 2 1.33 2.87 -19 -2 2 1.05 1.91 -19 2 4 0.41 2.52 -19 -2 4 1.55 2.43 -19 -3 -3 188.46 6.91 -19 -3 -1 237.65 8.03 -19 3 1 258.65 10.38 -19 -3 1 247.83 10.12 -19 -3 1 230.95 7.9 -19 3 3 166.7 7.18 -19 -3 3 162.53 7.24 -19 -3 3 165.74 6.22 -19 -4 -2 1.81 2.2 -19 -4 0 0.56 2.08 -19 4 0 -0.24 3.56 -19 -4 2 1.93 2.05 -19 4 2 4.35 2.98 -19 -4 2 0.43 2.78 -19 4 4 0.81 2.3 -19 -4 4 0.97 2.65 -19 -5 -3 62.49 4.06 -19 -5 -1 91.73 4.82 -19 5 1 92.03 6.1 -19 -5 1 89.93 4.73 -19 -5 3 56.24 3.62 -19 5 3 50.61 4.22 -19 -5 3 55.63 4.62 -19 -6 -2 0.27 2.22 19 -6 0 1.67 2.42 -19 -6 0 1.46 2.11 -19 6 0 0.97 3.37 -19 6 2 -0.05 2.92 -19 -6 2 -0.13 2.12 -19 6 4 -0.04 2.21 -19 -6 4 0.91 2.71 -19 -7 -3 101.58 5.11 19 -7 -1 123.46 5.54 -19 -7 -1 93.55 5.53 19 -7 1 129.37 5.54 -19 7 1 112.92 6.52 -19 7 3 83.16 5.1 -19 -7 3 95.87 4.72 19 -8 -2 1.41 2.36 -19 -8 -2 0.78 2.64 19 -8 0 1.84 2.45 -19 -8 0 -1.5 2.67 19 -8 2 2.46 2.39 -19 8 2 0.88 2.7 -19 -8 2 0.98 2.35 -19 -8 4 1.16 2.62 19 -9 -3 3.7 2.68 -19 -9 -3 1.23 2.73 19 -9 -1 3.65 2.56 -19 -9 -1 1.76 2.75 19 -9 1 5.44 2.63 -19 9 1 2.83 3.12 -19 -9 1 3.12 2.7 19 -9 3 1.85 2.39 -19 -9 3 -0.11 2.52 -19 9 3 0.79 2.53 19 -10 -2 1.02 2.51 -19 -10 -2 -0.13 3 19 -10 0 1.83 2.56 -19 -10 0 -0.69 3.08 19 -10 2 1.62 2.55 -19 -10 2 -0.45 2.52 -19 10 2 2.35 2.79 19 -11 -3 185.82 7.02 -19 -11 -3 127.33 6.85 19 -11 -1 252.72 8.91 -19 -11 1 122 7.33 19 -11 1 255.69 8.08 19 -11 3 186.92 6.82 -19 -11 3 115.71 6.24 19 -12 -2 3.35 2.8 19 -12 0 1.71 2.62 19 -12 2 2.5 2.73 -19 12 2 2.06 2.63 19 -13 -1 5.21 2.99 19 -13 1 3.82 2.85 -20 0 -2 21.41 2.77 -20 0 0 113.96 5.15 -20 0 2 23.62 3.91 -20 0 2 20.43 2.59 -20 -1 -3 59.1 3.93 -20 1 -1 57.18 3.7 -20 -1 -1 57.31 3.87 -20 1 1 56.61 5.39 -20 -1 1 58.27 5.38 -20 1 1 47.42 3.45 -20 -1 1 51.59 3.6 -20 1 3 55.44 4.44 -20 -1 3 55.29 4.57 -20 -1 3 52.8 3.54 -20 -2 -2 1.01 2.23 -20 2 0 2.79 4.02 -20 -2 0 3.47 2.17 -20 2 2 2.48 3.16 -20 -2 2 2.48 3.11 -20 -2 2 1.96 1.99 -20 -2 4 2.49 2.63 -20 -3 -3 25.86 3.04 -20 -3 -1 21.89 2.82 -20 3 1 24.27 4.22 -20 -3 1 21.66 2.7 -20 3 3 25.85 3.57 -20 -3 3 22.99 3.53 -20 -3 3 23.89 2.81 -20 -4 -2 81.39 4.39 -20 -4 0 212.99 7.5 -20 4 0 217.52 9.93 -20 4 2 71.75 5.33 -20 -4 2 72.59 4.15 -20 -4 4 97.77 5.6 -20 -5 -3 80.99 4.39 -20 -5 -1 85.12 4.59 -20 5 1 78.33 5.84 -20 -5 1 81.85 4.44 -20 5 3 72.01 4.82 -20 -5 3 69.91 4.98 -20 -5 3 72.63 4.06 -20 -6 -2 7.58 2.58 -20 -6 0 20.67 2.76 -20 -6 2 5.6 2.33 -20 6 2 6.86 3.25 -20 -7 -3 22.55 2.99 20 -7 -1 21.98 3.11 -20 -7 -1 16.53 2.99 -20 -7 1 18.98 2.9 -20 7 1 15.68 3.64 -20 -7 3 20.69 2.81 20 -8 -2 29.11 3.3 -20 -8 -2 17.71 3.11 20 -8 0 79.04 4.53 -20 -8 0 44.36 4.03 20 -8 2 29.28 3.28 -20 8 2 21.24 3.57 -20 -8 2 21.76 2.95 20 -9 -3 69.25 4.41 -20 -9 -3 43.09 4.04 20 -9 -1 63.02 4.36 -20 -9 -1 52.59 4.29 -20 9 1 44.99 4.61 -20 -9 1 47.66 4.01 -20 -9 3 46.89 3.7 20 -10 -2 13.48 3.16 -20 -10 -2 11.32 3.19 20 -10 0 21.17 3.34 -20 -10 0 9.44 3.16 20 -10 2 9.35 2.8 -20 -10 2 7.57 2.84 20 -11 1 3.38 2.79 -21 0 -2 0.03 2.1 -21 0 0 0.09 2 -21 0 2 1.33 2 -21 0 2 0.25 2.97 -21 -1 -3 1.33 2.01 -21 -1 -1 5.05 2.28 -21 1 1 7.4 3.79 -21 -1 1 5.72 2.31 -21 -1 3 1.01 2.03 -21 1 3 2.47 2.77 -21 -1 3 0.61 2.61 -21 -2 -2 151.79 6.21 -21 2 0 183.77 9.16 -21 -2 0 178.55 6.8 -21 2 2 150.55 7.45 -21 -2 2 147.01 7.52 -21 -2 2 141.72 5.91 -21 -3 -3 8.24 2.56 -21 -3 -1 8.1 2.43 -21 3 1 7.83 3.74 -21 -3 1 7.61 2.4 -21 -3 3 5.74 3.12 -21 -3 3 8.39 2.35 -21 -4 -2 8.54 2.5 -21 -4 0 14.21 2.64 -21 4 0 13.21 4.22 -21 4 2 6.97 3.46 -21 -4 2 6.42 2.28 -21 -5 -3 3.37 2.34 -21 -5 -1 4.81 2.43 -21 -5 1 2.49 2.2 -21 5 1 2.93 3.41 -21 -5 3 4.43 2.23 -21 -6 -2 136.62 5.97 -21 -6 0 135.18 5.9 -21 -6 2 126.37 5.5 -21 -7 -1 0.55 2.3 -21 7 1 -0.67 3.31 -21 -7 1 1.92 2.18 -22 0 2 73.16 5.48 -22 1 1 27.98 4.63 -22 3 1 28.86 4.45 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 Br5 Bi1 Br4 89.0(2) . 8_644 ? Br1 Bi1 Br4 102.9(3) . 8_644 ? Br2 Bi1 Br4 165.8(3) . 8_644 ? Br3 Bi1 Br4 92.2(3) . 8_644 ? Br4 Bi1 Br4 82.84(8) 8_644 . ? Cl2 Bi1 Br4 165.8(3) . 8_644 ? Cl3 Bi1 Br4 92.2(3) . 8_644 ? Cl1 Bi1 Br4 102.9(3) . 8_644 ? Cl5 Bi1 Br4 89.0(2) . 8_644 ? Bi1 Br4 Bi1 155.6(4) 8_645 . ? Bi1 Cl4 Bi1 155.6(4) 8_645 . ? H1A N1 H1B 109.5 . . ? H1A N1 H1C 109.5 . . ? H1B N1 H1C 109.5 . . ? C6 N1 H1A 109.5 . . ? C6 N1 H1B 109.5 . . ? C6 N1 H1C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C4 H4A 109.5 . . ? C6 C4 H4B 109.5 . . ? C6 C4 H4C 109.5 . . ? N1 C6 C4 113(3) . . ? N1 C6 H6A 109.0 . . ? N1 C6 H6B 109.0 . . ? C4 C6 H6A 109.0 . . ? C4 C6 H6B 109.0 . . ? H6A C6 H6B 107.8 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H2A N2 H2B 109.5 . . ? H2A N2 H2C 109.5 . . ? H2B N2 H2C 109.5 . . ? C1 N2 H2A 109.5 . . ? C1 N2 H2B 109.5 . . ? C1 N2 H2C 109.5 . . ? C3 C1 H1D 104.4 . . ? C3 C1 H1E 104.4 . . ? N2 C1 C3 131(9) . . ? N2 C1 H1D 104.4 . . ? N2 C1 H1E 104.4 . . ? H1D C1 H1E 105.6 . . ? 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 Br5 2.815(3) . ? Bi1 Br1 2.682(6) . ? Bi1 Br2 2.659(7) . ? Bi1 Br3 2.742(4) . ? Bi1 Br4 2.905(9) . ? Bi1 Br4 2.877(8) 8_644 ? Bi1 Cl4 2.905(9) . ? Bi1 Cl2 2.659(7) . ? Bi1 Cl3 2.742(4) . ? Bi1 Cl1 2.682(6) . ? Bi1 Cl5 2.815(3) . ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N1 H1C 0.8900 . ? N1 C6 1.44(4) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C4 C6 1.47(5) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C3 C1 1.39(6) . ? N2 H2A 0.8900 . ? N2 H2B 0.8900 . ? N2 H2C 0.8900 . ? N2 C1 1.22(8) . ? C1 H1D 0.9700 . ? C1 H1E 0.9700 . ?