#------------------------------------------------------------------------------ #$Date: 2017-03-02 01:02:50 +0200 (Thu, 02 Mar 2017) $ #$Revision: 192663 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/53/1545320.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_1545320 loop_ _publ_author_name 'Elbaz, Giselle A.' 'Straus, Daniel B.' 'Semonin, Octavi E.' 'Hull, Trevor D.' 'Paley, Daniel W.' 'Kim, Philip' 'Owen, Jonathan S.' 'Kagan, Cherie R.' 'Roy, Xavier' _publ_section_title ; Unbalanced Hole and Electron Diffusion in Lead Bromide Perovskites. ; _journal_name_full 'Nano letters' _journal_paper_doi 10.1021/acs.nanolett.6b05022 _journal_year 2017 _chemical_formula_moiety 'Br3 Pb, C H6 N' _chemical_formula_sum 'C H6 Br3 N Pb' _chemical_formula_weight 478.99 _space_group_crystal_system cubic _space_group_IT_number 221 _space_group_name_Hall '-P 4 2 3' _space_group_name_H-M_alt 'P m -3 m' _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _atom_sites_solution_hydrogens difmap _audit_creation_date 2016-11-16 _audit_creation_method ; Olex2 1.2 (compiled 2016.11.07 svn.r3353 for OlexSys, GUI svn.r5261) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 5.91950(10) _cell_length_b 5.91950(10) _cell_length_c 5.91950(10) _cell_measurement_reflns_used 1650 _cell_measurement_temperature 293.92(10) _cell_measurement_theta_max 27.9110 _cell_measurement_theta_min 4.8580 _cell_volume 207.422(6) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_environment air _diffrn_ambient_temperature 294 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0549 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.988 _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 -12.00 84.00 1.00 3.00 -- 17.35 19.00 -60.00 96 2 \w 20.00 74.00 1.00 3.00 -- 17.35 57.00 60.00 54 3 \w 1.00 85.00 1.00 3.00 -- 17.35 57.00 0.00 84 4 \w -8.00 85.00 1.00 3.00 -- 17.35 77.00 150.00 93 5 \w -28.00 53.00 1.00 3.00 -- -14.69 57.00 -90.00 81 6 \w -17.00 56.00 1.00 3.00 -- 17.35 -99.00 0.00 73 7 \w -16.00 56.00 1.00 3.00 -- 17.35 -99.00 120.00 72 8 \w -19.00 54.00 1.00 3.00 -- 17.35 -99.00-150.00 73 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, EosS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0593598000 _diffrn_orient_matrix_UB_12 0.0028415000 _diffrn_orient_matrix_UB_13 -0.1040325000 _diffrn_orient_matrix_UB_21 0.0282223000 _diffrn_orient_matrix_UB_22 0.1157462000 _diffrn_orient_matrix_UB_23 -0.0129454000 _diffrn_orient_matrix_UB_31 0.1001745000 _diffrn_orient_matrix_UB_32 -0.0309867000 _diffrn_orient_matrix_UB_33 -0.0579880000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1417 _diffrn_reflns_av_unetI/netI 0.0304 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 2955 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 29.432 _diffrn_reflns_theta_min 3.442 _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 34.680 _exptl_absorpt_correction_T_max 0.045 _exptl_absorpt_correction_T_min 0.011 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 3.835 _exptl_crystal_description block _exptl_crystal_F_000 206 _exptl_crystal_size_max 0.314 _exptl_crystal_size_mid 0.284 _exptl_crystal_size_min 0.218 _refine_diff_density_max 1.013 _refine_diff_density_min -0.992 _refine_diff_density_rms 0.209 _refine_ls_extinction_coef 0.038(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.220 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_number_reflns 85 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.204 _refine_ls_R_factor_all 0.0290 _refine_ls_R_factor_gt 0.0286 _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^)+(0.0423P)^2^+0.0062P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0669 _refine_ls_wR_factor_ref 0.0669 _reflns_Friedel_coverage 0.000 _reflns_number_gt 84 _reflns_number_total 85 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nl6b05022_si_003.cif _cod_data_source_block acorr _cod_original_cell_volume 207.422(11) _cod_database_code 1545320 _chemical_oxdiff_formula 'Pb Br3 C H6 N' _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 100.00 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Others Fixed Sof: N1(0.0208) H1A(0.0208) H1B(0.0208) H1C(0.0208) C2(0.0208) H2A(0.0208) H2B(0.0208) H2C(0.0208) Fixed U12: Pb1(0) Br2(0) Fixed U13: Pb1(0) Br2(0) Fixed U23: Pb1(0) Br2(0) Fixed Uiso: H1A(0.06) H1B(0.06) H1C(0.06) H2A(0.06) H2B(0.06) H2C(0.06) Fixed X: Pb1(0.5) Br2(0.5) H1A(-0.0974) H1B(0.0637) H1C(-0.1596) H2A(0.0961) H2B(0.157) H2C(-0.0823) Fixed Y: Pb1(0.5) Br2(0.5) H1A(0.196) H1B(0.1916) H1C(0.0936) H2A(-0.1865) H2B(-0.0775) H2C(-0.185) Fixed Z: Pb1(0.5) Br2(0) H1A(-0.1017) H1B(0.0836) H1C(0.1126) H2A(0.0616) H2B(-0.172) H2C(-0.1343) ; _shelx_res_file ; acorr.res created by SHELXL-2014/7 TITL acorr_a.res in Pm-3m REM Old TITL acorr in Pm-3m REM SHELXT solution in Pm-3m REM R1 0.173, Rweak 0.324, Alpha 0.105, Orientation as input REM Formula found by SHELXT: N3 Br CELL 0.71073 5.9195 5.9195 5.9195 90 90 90 ZERR 1 0.0001 0.0001 0.0001 0 0 0 LATT 1 SYMM -X,-Y,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Z,+X,+Y SYMM +Z,-X,-Y SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,+Z,+X SYMM -Y,+Z,-X SYMM +Y,-Z,-X SYMM -Y,-Z,+X SYMM +Y,+X,-Z SYMM -Y,-X,-Z SYMM +Y,-X,+Z SYMM -Y,+X,+Z SYMM +X,+Z,-Y SYMM -X,+Z,+Y SYMM -X,-Z,-Y SYMM +X,-Z,+Y SYMM +Z,+Y,-X SYMM +Z,-Y,+X SYMM -Z,+Y,+X SYMM -Z,-Y,-X SFAC Br C N Pb H He UNIT 3 1 1 1 6 0 L.S. 500 PLAN 20 damp 1000 BOND $H list 4 fmap 2 MORE -1 ACTA 52 CONF REM REM REM WGHT 0.042300 0.006200 EXTI 0.037974 FVAR 0.83139 0.03978 PB1 4 0.500000 0.500000 0.500000 10.02083 0.03516 0.03516 = 0.03516 0.00000 0.00000 0.00000 BR2 1 0.500000 0.500000 0.000000 10.06250 0.14703 0.14703 = 0.03203 0.00000 0.00000 0.00000 PART -1 dfix .75 .01 N1 cent C2 cent AFIX 6 N1 3 -0.047161 0.116220 0.015407 10.02083 21.00000 H1A 5 -0.097376 0.195990 -0.101727 10.02083 -1.50000 H1B 5 0.063654 0.191612 0.083649 10.02083 -1.50000 H1C 5 -0.159570 0.093561 0.112553 10.02083 -1.50000 C2 2 0.038291 -0.101975 -0.064170 10.02083 21.00000 H2A 5 0.096113 -0.186525 0.061578 10.02083 -1.50000 H2B 5 0.156962 -0.077473 -0.171979 10.02083 -1.50000 H2C 5 -0.082280 -0.185034 -0.134321 10.02083 -1.50000 AFIX 0 part -2 10.0 CENT 6 10.000000 10.000000 10.000000 10.00000 10.02000 PART 0 HKLF 4 REM acorr_a.res in Pm-3m REM R1 = 0.0286 for 84 Fo > 4sig(Fo) and 0.0290 for all 85 data REM 12 parameters refined using 2 restraints END WGHT 0.0423 0.0062 REM Highest difference peak 1.013, deepest hole -0.992, 1-sigma level 0.209 Q1 1 0.5000 0.3965 0.3965 10.25000 0.05 1.01 Q2 1 0.5000 0.5000 0.2948 10.12500 0.05 0.87 Q3 1 0.5000 0.5000 0.2380 10.12500 0.05 0.75 Q4 1 0.3894 0.5000 0.1135 10.50000 0.05 0.37 Q5 1 0.2649 0.0000 -0.2649 10.25000 0.05 0.32 Q6 1 0.5000 0.4599 0.1541 10.50000 0.05 0.31 Q7 1 0.2755 0.4245 0.0000 10.50000 0.05 0.28 Q8 1 0.5000 0.2622 0.0000 10.25000 0.05 0.26 Q9 1 0.5000 0.3250 0.0000 10.25000 0.05 0.26 Q10 1 0.2636 -0.0680 -0.2636 10.50000 0.05 0.25 Q11 1 -0.2604 0.4242 -0.2604 10.50000 0.05 0.25 Q12 1 0.0000 0.2144 0.0000 10.12500 0.05 0.24 Q13 1 0.1613 0.0000 -0.1613 10.25000 0.05 0.22 Q14 1 0.2995 0.2995 0.3638 10.50000 0.05 0.18 Q15 1 0.2606 0.5000 0.0598 10.50000 0.05 0.17 Q16 1 0.5000 0.3220 0.2008 10.50000 0.05 0.15 Q17 1 0.3633 0.3633 0.2254 10.50000 0.05 0.14 Q18 1 -0.1975 0.5000 -0.1975 10.25000 0.05 0.14 Q19 1 0.2572 0.5000 0.1874 10.50000 0.05 0.14 Q20 1 0.5000 0.3463 0.0793 10.50000 0.05 0.13 ; _shelx_res_checksum 59652 _shelx_hkl_file ; 0 -1 0 5133.41 145.06 0 0 -1 4150.18 162.17 -1 0 0 3752.95 157.00 1 0 0 4789.19 180.83 0 0 1 4388.01 152.86 -1 0 1 1804.56 105.87 0 1 -1 1828.49 98.62 1 -1 0 1647.36 82.40 -1 1 0 1846.07 105.77 1 0 -1 1879.76 151.43 -1 1 0 1751.28 94.93 -1 -1 0 1823.48 119.30 0 1 -1 1685.44 129.05 0 1 1 1793.21 100.49 1 0 1 1935.04 104.46 1 1 0 1836.53 134.48 0 1 -1 1720.20 108.48 0 -1 1 2006.74 129.76 -1 0 -1 1922.31 94.69 -1 1 0 1644.11 128.93 1 0 -1 1276.76 90.06 1 -1 0 1899.47 130.64 0 -1 1 2185.91 97.41 -1 1 0 2006.76 131.48 0 -1 -1 2033.34 114.96 -1 0 -1 1472.29 114.21 1 -1 0 2107.37 106.07 1 0 1 2030.63 120.73 1 1 0 1356.83 105.46 1 0 -1 1827.01 124.08 0 1 1 2071.61 131.87 1 -1 -1 215.46 30.96 1 -1 1 209.43 40.95 -1 -1 1 204.05 35.48 -1 -1 1 317.85 53.69 -1 -1 -1 205.36 45.36 1 -1 1 265.30 42.70 1 1 -1 244.17 37.35 -1 -1 -1 192.00 39.11 -1 1 1 228.61 30.87 -1 1 -1 297.03 57.02 -1 1 -1 266.97 44.24 1 1 -1 195.88 49.23 -1 -1 1 312.66 35.08 1 1 1 275.33 46.09 1 -1 -1 225.60 47.05 1 1 1 246.25 43.47 1 1 -1 217.32 34.41 -1 1 -1 248.04 50.76 -1 1 -1 238.59 50.32 -1 1 1 213.97 40.47 1 -1 -1 235.57 45.10 1 -1 1 318.86 65.89 2 0 0 8152.13 326.22 0 2 0 8351.09 275.48 -2 0 0 8017.25 299.69 0 2 0 9372.82 237.95 0 0 2 9999.00 316.52 0 -2 0 8521.34 162.76 0 0 -2 8057.74 323.04 2 0 0 8432.75 321.09 0 0 -2 9012.90 172.47 -1 2 0 4897.35 232.83 0 1 2 3107.75 167.01 -1 0 -2 4240.14 260.59 2 1 0 3947.44 200.48 2 -1 0 3932.32 183.04 -1 0 2 4147.87 203.43 0 -1 -2 4099.36 267.35 2 0 -1 3674.25 197.82 2 0 1 4248.25 223.53 1 0 -2 3811.98 199.86 1 -2 0 3985.26 213.33 -1 -2 0 4224.06 186.92 0 -2 1 3628.54 203.06 -2 0 1 4755.73 241.17 0 1 -2 3702.18 202.51 0 -1 2 3992.47 207.54 2 0 1 4259.93 293.57 -2 1 0 3909.01 204.99 -1 0 2 4558.42 212.18 1 0 2 4859.71 233.59 0 2 -1 4009.88 221.46 -2 0 -1 3196.40 170.48 -2 0 -1 4705.13 217.17 1 0 -2 3567.96 179.30 0 -2 -1 4412.08 157.23 0 2 -1 3833.45 202.76 0 -1 2 3982.68 201.14 1 -2 0 4211.82 143.88 0 1 -2 4025.30 174.13 2 1 0 4064.13 175.14 -2 0 -1 4813.02 201.97 0 2 1 2932.17 141.91 -1 0 -2 4613.57 116.88 0 -1 2 3585.38 148.34 -2 -1 0 4320.18 227.48 2 0 -1 3738.56 223.06 -2 1 0 3723.20 193.50 0 -2 1 4482.11 134.10 1 2 0 3964.56 198.28 2 -1 0 4238.81 244.86 0 -2 1 4275.62 161.34 2 1 0 3240.37 221.68 -2 1 0 4531.55 209.15 0 1 -2 3438.71 195.71 0 1 2 4310.35 238.45 0 2 1 4592.78 211.22 -1 2 0 4283.25 221.90 -2 1 0 3455.43 209.42 -1 2 0 3813.90 226.05 1 0 -2 3818.93 246.72 0 -1 2 3516.23 151.18 -1 -2 1 1426.44 121.13 -1 -1 2 2157.77 160.49 1 -1 2 1701.80 123.04 -1 2 1 1911.27 136.17 1 -1 2 1690.10 128.98 2 1 -1 1672.35 108.18 -1 1 2 1299.63 112.41 1 1 -2 1496.31 144.16 -1 -1 2 1429.97 110.27 2 1 -1 1603.44 127.10 2 1 -1 1295.24 147.44 1 2 -1 1498.17 116.60 -2 1 1 1774.54 158.09 2 -1 -1 1534.40 120.91 -1 -1 2 1745.78 143.80 -1 1 2 1620.18 137.75 -2 1 1 1749.03 90.89 1 1 -2 1438.42 137.68 1 -1 -2 1376.60 145.33 1 1 -2 1429.90 104.90 1 -2 -1 1187.90 108.05 -2 -1 -1 2345.01 142.47 1 2 1 1435.99 145.99 -1 2 -1 1349.42 124.51 2 -1 1 1120.45 106.60 -1 2 -1 1454.63 148.34 -2 1 -1 1652.54 92.80 -1 -2 1 1566.75 137.16 -1 2 -1 2183.52 166.17 2 -1 -1 1676.26 151.27 1 -1 -2 1801.05 109.87 -2 -1 1 2138.02 135.11 -2 1 -1 1426.00 121.84 1 2 1 2027.75 132.00 1 -2 -1 1429.09 136.50 -1 1 -2 1710.50 169.02 -2 -1 1 2033.45 141.87 1 1 -2 1308.38 108.30 -2 1 -1 1305.35 125.75 1 -2 1 1603.81 103.45 2 -1 1 1687.49 169.90 -1 -1 2 1565.31 83.05 -2 -1 -1 1649.18 125.39 -1 1 -2 1486.91 125.01 -2 1 1 1630.98 134.67 2 -1 -1 1383.25 125.15 -1 1 -2 1394.71 122.03 -1 -1 -2 1509.03 139.22 -1 1 -2 1448.87 137.66 -1 2 1 1744.94 117.40 -1 2 1 1675.95 138.13 -1 2 -1 1763.12 162.39 -2 -1 -1 1272.01 86.91 -1 -2 -1 1751.22 103.79 1 1 2 2014.99 151.19 2 1 1 1734.31 111.19 -2 1 -1 1217.54 128.69 1 1 2 1319.03 80.26 1 -1 -2 1400.81 97.07 1 -2 1 1679.38 142.66 2 1 1 1380.94 131.96 1 -1 2 1506.71 133.80 -2 -1 1 1507.60 99.86 -1 -1 2 1521.77 105.51 1 -2 -1 1518.12 116.45 0 2 -2 4378.99 233.29 2 -2 0 5573.56 271.73 0 -2 -2 5162.07 311.85 -2 0 -2 4406.22 234.46 0 -2 -2 4618.95 256.09 0 -2 2 7203.74 198.47 0 -2 2 6323.57 269.55 -2 -2 0 4335.32 246.07 -2 2 0 6176.50 224.40 -2 0 -2 3980.50 203.01 0 2 -2 5587.39 250.80 2 0 -2 5011.97 254.22 2 2 0 5370.88 145.77 2 0 2 6777.49 268.29 -2 -2 0 6642.62 287.29 2 2 0 4721.63 211.16 -2 0 2 6392.36 296.28 -2 0 -2 7530.64 223.05 0 -2 2 6522.87 296.43 2 0 -2 5164.17 283.61 0 2 -2 5261.29 278.31 -2 0 2 6635.09 256.68 -2 0 2 5420.72 178.51 -2 0 2 5398.47 261.91 2 -2 0 6841.15 201.29 0 2 2 5912.84 202.85 0 2 -2 5082.45 197.41 2 2 0 6201.47 216.80 -2 2 0 5225.71 278.91 2 -2 0 5418.71 180.29 2 -2 0 6418.31 237.58 0 -2 -2 5907.75 278.92 -2 2 0 5705.48 221.94 -2 2 0 6206.21 268.08 0 -2 2 5812.14 243.41 2 2 0 4619.67 269.97 2 -1 -2 2837.38 190.71 1 -2 2 3257.91 176.15 -2 -2 1 2737.03 171.08 -1 2 -2 2657.45 196.98 1 -2 -2 2845.93 163.06 2 2 1 2915.77 251.01 2 1 -2 3025.33 123.25 -1 -2 2 3972.52 225.92 -2 2 1 2354.83 130.77 1 -2 -2 2679.23 202.55 -1 -2 2 3079.76 162.82 -2 -1 -2 2450.38 148.33 1 -2 -2 3265.65 197.36 -1 2 -2 3123.78 121.06 -2 -1 2 2760.81 124.37 2 -2 -1 2972.28 159.34 -1 2 -2 3014.03 229.04 -2 2 -1 2885.70 201.84 2 2 -1 2296.00 199.86 -2 -1 2 3826.81 238.66 2 -2 -1 3039.65 195.10 -1 2 -2 2696.75 190.99 -1 -2 -2 2741.92 168.76 1 -2 2 2698.93 160.25 -1 2 2 3328.22 192.00 2 1 2 3797.53 200.92 -1 -2 2 2851.97 163.15 -2 2 1 2982.75 177.75 2 2 1 2501.83 183.84 2 -1 2 3138.39 190.31 -2 -1 2 3336.14 178.71 2 1 2 2979.32 169.39 -2 -1 2 3043.97 139.39 1 2 -2 2883.38 185.20 -2 1 2 2956.80 155.20 -2 1 -2 3142.07 236.71 -2 2 1 2975.88 152.19 2 2 -1 2762.63 94.21 1 -2 2 3074.23 186.02 -2 2 -1 2753.98 216.37 -1 2 2 3821.48 214.54 -2 2 1 3045.10 202.47 2 2 -1 3116.69 123.46 -1 -2 2 2458.07 153.40 -2 -1 -2 2956.85 176.73 -2 2 -1 4401.62 274.84 1 -2 2 2492.25 173.29 1 2 2 2763.14 199.93 -2 -2 -1 3256.69 171.78 2 -2 -1 2870.62 213.64 2 -1 -2 2545.84 78.55 -2 1 2 4297.78 228.37 2 2 -1 2442.87 175.94 2 1 -2 2861.30 214.72 1 2 -2 2909.87 175.50 -2 1 2 2944.09 209.98 -2 2 -1 3606.15 150.10 -2 2 -1 2836.13 166.18 2 -2 1 2890.41 216.30 2 -2 -1 3496.51 207.32 1 2 2 2430.44 151.85 2 2 1 3621.94 166.80 -2 -1 2 3303.11 201.50 2 2 -1 3108.12 170.42 2 -1 2 2542.22 230.48 -2 -2 1 3296.24 193.76 2 -1 -2 3134.96 155.53 2 -1 -2 2457.29 202.28 2 -1 2 3263.68 156.27 2 1 -2 3371.80 148.77 2 -2 1 2469.37 139.53 -2 1 -2 2196.13 175.35 -2 1 -2 3200.12 172.22 -2 2 -1 3540.84 245.03 2 2 2 3399.85 194.70 2 -2 2 3892.44 198.93 2 -2 -2 3683.65 158.90 -2 -2 2 4842.35 246.40 -2 -2 -2 5747.23 228.61 -2 -2 2 3516.86 186.83 2 -2 -2 4713.70 237.31 -2 2 2 3063.76 235.75 2 2 -2 3635.37 172.23 2 -2 2 2898.33 214.17 -2 -2 -2 3094.72 181.99 -2 2 -2 4186.68 291.24 -2 -2 2 5014.22 180.81 -2 2 2 4913.65 178.91 2 2 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1595.62 119.75 3 2 2 1261.28 133.19 -2 -2 3 1495.84 145.84 -2 -2 3 1094.49 90.60 2 -3 2 1207.66 100.13 -3 -2 2 1466.94 128.42 -2 -3 2 1167.26 116.18 -3 2 -2 1295.63 157.63 2 2 3 1292.98 103.04 3 2 -2 1167.09 98.47 2 -3 -2 956.71 118.06 2 3 2 1227.81 93.24 -2 -3 2 1092.47 119.59 2 -3 2 1335.71 128.80 -3 -2 2 1076.37 96.15 -2 2 3 2093.76 152.03 -3 2 2 1400.22 81.10 2 2 -3 989.44 100.27 -2 -2 3 1226.39 100.70 2 -2 3 966.28 124.81 2 3 -2 1185.20 111.21 -2 -2 -3 863.32 95.98 -3 2 -2 1134.08 134.65 2 -2 -3 965.19 138.46 -2 2 3 1324.46 94.89 2 -3 -2 1157.03 107.91 -3 -2 2 1440.97 103.62 2 -2 3 1365.53 114.52 -2 3 2 1585.21 115.07 2 -2 -3 1180.08 85.18 -3 2 -2 1397.44 116.04 -2 2 -3 1118.11 106.30 2 2 -3 1281.38 107.40 3 2 -2 819.30 130.91 -2 2 -3 973.58 134.33 2 2 -3 744.19 118.67 3 -2 -2 1555.47 84.46 2 -2 -3 1576.43 127.45 -3 -2 -2 1017.38 88.69 3 2 -2 1162.15 55.19 2 2 3 1510.83 136.07 -2 -2 3 1247.22 94.35 2 -3 2 951.89 112.07 3 -2 -2 1146.77 126.49 -2 -3 -2 1805.92 113.14 2 3 -2 1109.16 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79.80 -3 -2 -3 676.09 74.81 -3 -3 -2 556.37 62.38 3 3 -2 424.92 63.97 3 3 2 546.27 66.51 3 3 -2 440.77 42.32 -3 2 -3 524.53 110.20 -3 3 2 514.31 60.68 -2 -3 -3 407.93 61.99 3 3 -2 291.25 77.11 3 3 2 301.85 63.03 3 2 -3 326.52 80.33 3 2 3 442.96 68.61 -3 3 -2 336.88 58.32 -2 -3 3 357.68 61.26 2 -3 3 417.94 61.59 2 -3 -3 375.22 57.55 -2 -3 3 557.52 82.87 2 3 -3 412.27 67.15 -2 -3 3 343.42 34.67 3 -3 -2 443.39 80.02 -3 2 3 767.88 101.05 -3 3 -2 426.78 85.42 2 -3 3 500.00 79.94 2 3 3 477.65 65.26 -3 3 2 263.82 44.89 2 -3 -3 378.64 82.16 3 -2 3 379.23 80.14 3 -2 -3 371.26 81.77 -2 3 3 656.39 89.99 3 -3 -3 203.95 59.65 3 3 3 307.25 53.05 3 -3 -3 314.88 62.81 -3 -3 3 167.82 40.58 3 3 -3 230.63 44.44 -3 3 3 266.33 53.90 3 -3 3 188.12 50.38 -3 -3 -3 313.30 46.49 -3 -3 3 250.70 54.53 3 3 3 213.01 49.26 3 3 -3 156.92 57.86 -3 3 -3 177.67 26.19 -3 3 -3 209.97 67.65 3 -3 3 176.87 49.56 0 0 4 3392.06 211.30 0 4 0 3189.68 168.50 0 0 -4 2971.61 131.61 -4 0 0 3253.19 214.35 4 0 0 2782.82 213.73 0 0 -4 3570.11 103.71 4 0 0 2846.55 232.37 0 -4 0 3130.29 90.36 0 0 -4 3175.09 281.85 0 4 0 3253.22 199.55 -4 0 0 2401.77 130.35 -4 0 -1 1511.42 124.71 1 0 4 2225.02 177.25 0 -1 -4 2091.27 249.14 1 4 0 1668.22 96.19 -1 -4 0 1779.60 186.04 -1 0 4 1991.78 158.29 0 4 -1 1941.32 170.21 4 0 -1 1585.19 147.04 0 -4 -1 1977.99 199.04 -4 0 -1 1900.42 148.30 0 1 -4 2125.22 131.15 0 -4 1 1576.59 150.41 -1 4 0 1976.29 163.06 0 -1 4 1978.84 162.73 -4 0 1 1936.65 114.83 -1 -4 0 2029.83 115.15 4 -1 0 1946.58 182.55 0 1 -4 1419.88 136.83 4 0 1 1729.96 185.28 0 4 1 2327.57 164.07 -4 -1 0 2239.20 180.63 1 4 0 1975.30 153.91 0 1 -4 2099.80 128.93 -4 1 0 1796.67 143.02 0 -4 -1 1837.08 73.60 -4 0 1 1794.88 158.96 4 1 0 1639.63 146.86 -1 0 -4 1728.93 212.49 4 0 -1 1510.59 164.10 0 4 -1 2074.38 122.19 4 -1 0 1731.71 176.92 1 -4 0 1807.70 165.23 -4 1 0 1852.92 156.34 4 0 1 1890.79 177.25 1 0 -4 2202.39 133.86 4 1 0 1581.03 164.96 0 1 4 2040.17 170.68 1 0 -4 1795.23 211.66 0 1 -4 1838.33 195.97 0 -1 4 2077.72 158.36 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41.22 -5 -6 2 49.80 27.95 5 2 6 106.53 30.87 2 6 -5 104.25 35.76 5 2 -6 59.50 28.53 6 5 2 73.17 26.95 5 6 2 59.52 21.55 2 5 -6 45.16 26.41 -5 -6 2 100.87 34.07 -6 2 5 33.16 19.57 0 0 -7 115.04 77.85 0 0 7 77.68 31.06 0 -7 0 75.89 33.58 0 0 7 95.31 35.85 7 0 0 48.85 25.71 0 7 0 62.10 28.59 0 0 -7 80.12 45.75 7 0 0 108.54 43.44 -7 0 0 59.08 26.56 1 0 -7 94.74 64.33 0 1 -7 82.29 54.66 0 -1 -7 110.89 80.84 -1 0 -7 102.86 72.74 0 -1 7 65.53 25.24 1 0 7 57.57 24.84 -1 0 7 61.46 27.98 -1 -7 0 49.44 26.85 0 -7 -1 71.32 35.27 0 -7 1 38.15 24.91 1 -7 0 76.69 34.15 0 -1 7 45.39 23.39 1 0 7 71.67 29.81 -1 0 7 53.75 24.73 0 1 7 63.02 28.62 0 7 1 86.60 31.13 1 7 0 56.82 26.90 7 0 -1 50.59 24.70 7 -1 0 44.32 25.65 7 1 0 50.73 23.20 7 0 1 38.15 24.78 -1 0 -7 129.97 65.14 -1 7 0 58.80 26.80 0 7 -1 59.74 28.80 7 0 1 84.07 39.09 7 0 -1 101.47 40.80 7 1 0 69.72 35.68 -7 0 -1 48.32 21.68 -7 1 0 53.59 22.77 -7 -1 0 80.21 31.62 -7 0 1 59.34 26.22 0 1 -7 92.81 47.87 1 1 -7 73.53 50.61 1 -1 -7 73.39 59.73 -1 1 -7 41.88 36.07 -1 -1 -7 91.25 57.68 1 -1 7 50.54 21.79 -1 -1 7 73.33 29.37 -1 -7 -1 61.14 34.04 -1 -7 1 41.47 26.95 1 -7 -1 45.77 29.01 1 -7 1 56.71 30.81 1 -1 7 59.40 25.92 -1 -1 7 63.31 27.24 1 1 7 50.65 26.19 1 7 1 81.82 30.92 -7 1 -1 52.12 25.07 -1 1 7 77.72 32.85 -1 1 -7 100.10 52.88 -1 7 1 83.10 30.91 7 -1 -1 40.63 23.41 7 1 -1 34.17 18.30 7 -1 1 64.62 34.48 7 1 1 50.32 28.22 1 7 -1 58.65 27.47 -1 7 -1 72.06 31.50 7 1 1 47.26 26.46 7 1 -1 38.18 25.76 -7 1 -1 83.30 25.69 -7 -1 -1 66.20 25.68 -7 1 1 46.58 21.74 -7 -1 1 63.60 28.52 0 2 -7 42.86 27.38 2 0 -7 87.18 54.84 0 -2 -7 57.80 46.69 -2 0 -7 92.93 59.52 0 -2 7 86.10 30.36 2 0 7 76.59 28.12 -2 0 7 67.01 29.82 0 2 -7 110.32 46.19 -2 -7 0 90.66 40.90 0 -7 -2 62.35 34.53 0 -7 2 58.47 29.59 2 -7 0 53.30 28.10 2 0 7 87.22 32.50 -2 0 7 73.02 30.92 2 7 0 78.41 27.63 0 2 7 63.62 23.88 0 7 2 31.11 12.43 7 0 -2 56.69 25.00 7 -2 0 70.12 31.86 7 2 0 55.66 22.80 7 0 2 51.63 32.40 -2 7 0 60.38 27.81 0 7 -2 74.75 32.91 7 0 -2 84.75 37.84 7 2 0 95.19 40.78 -7 0 -2 82.49 25.30 -7 2 0 60.93 22.90 -7 -2 0 102.65 37.17 -7 0 2 79.49 34.50 2 -1 -7 25.68 26.56 1 -2 -7 178.59 102.31 -2 1 -7 112.70 66.89 -7 1 -2 29.40 17.66 -1 -2 -7 35.86 35.08 -2 -1 -7 46.25 39.80 1 -2 7 70.83 26.81 -1 -7 -2 58.64 27.45 -1 -2 7 68.04 27.07 2 -1 7 68.60 25.69 -2 -1 7 48.81 23.07 -2 -7 -1 85.83 43.10 -1 -7 -2 99.41 44.25 -2 -7 1 85.47 39.87 -1 -7 2 58.06 28.34 1 -7 -2 65.73 35.28 2 -7 -1 71.35 32.44 1 -7 2 67.04 30.88 -2 1 -7 60.43 39.84 2 -7 1 71.79 29.88 -1 -2 7 64.37 25.41 2 -1 7 68.89 28.66 -2 -1 7 68.03 25.62 2 1 7 40.53 22.21 1 2 7 53.95 23.02 -2 1 7 62.12 26.91 -1 2 7 44.92 17.38 -1 7 2 103.81 33.56 2 7 -1 85.95 32.62 -1 2 -7 83.65 42.66 1 7 2 88.34 23.96 2 7 1 54.97 17.45 7 1 -2 37.64 20.90 7 -1 -2 77.17 30.98 7 -2 -1 70.12 33.15 7 -2 1 85.88 38.64 7 2 1 48.42 25.63 7 -1 2 57.38 31.55 7 1 2 46.88 26.04 -2 7 1 46.05 21.60 1 7 -2 53.85 26.20 7 1 2 44.99 27.50 7 1 -2 70.61 36.02 7 2 1 66.92 33.68 7 2 -1 58.23 34.18 -7 1 -2 104.16 29.02 -7 2 -1 77.33 24.92 -7 -1 -2 68.39 23.11 -7 -2 -1 101.25 31.67 -7 2 1 29.44 16.56 -2 7 -1 82.54 33.90 -7 -2 1 59.26 27.85 -7 1 2 36.83 19.40 -7 -1 2 71.43 32.86 -1 7 -2 54.21 28.91 1 2 -7 53.73 35.44 2 1 -7 82.66 50.41 -2 -2 -7 29.27 21.03 2 -2 7 93.72 30.24 -7 2 -2 51.09 26.97 -2 -7 2 80.80 37.03 2 -7 -2 87.06 39.06 -2 -2 7 61.73 23.11 -2 2 7 42.82 18.11 -2 7 2 79.20 28.88 2 7 2 90.08 21.03 7 -2 -2 99.32 37.54 2 7 -2 65.97 28.41 7 2 2 86.74 36.75 7 2 2 71.67 32.64 -7 2 -2 87.80 27.23 -7 2 2 59.91 25.40 -2 2 -7 69.35 39.88 2 2 -7 87.87 40.80 -3 0 -7 61.53 40.35 0 -7 -3 59.06 32.36 3 0 7 64.68 24.10 0 -7 -3 76.54 38.13 0 -7 3 62.80 28.00 -3 0 7 88.97 31.10 0 7 3 71.06 22.04 0 3 -7 60.35 33.36 -3 7 0 77.94 31.06 -7 0 3 61.42 28.17 1 -3 7 64.62 24.71 -3 -1 -7 23.99 21.19 -1 -7 -3 32.31 21.59 3 -1 7 69.58 24.70 1 -7 -3 48.99 29.61 -1 -7 3 64.63 28.02 1 -7 3 73.78 29.31 -3 1 7 61.90 28.31 1 7 3 71.27 20.22 7 1 3 68.79 35.36 -3 7 1 75.20 28.60 7 3 1 72.11 33.33 -7 1 -3 30.42 17.09 -7 1 3 32.83 19.51 3 7 1 62.35 25.39 3 1 -7 117.17 50.20 -1 3 -7 56.21 34.50 2 -3 7 68.23 24.37 -7 3 -2 56.21 29.13 -7 2 -3 8.20 9.94 -2 -7 3 40.54 22.17 -3 2 7 40.85 18.33 2 7 3 82.74 20.41 -3 7 2 80.32 27.34 7 2 3 83.54 37.30 2 -3 7 40.58 20.92 -7 2 -3 106.63 32.26 7 3 2 78.05 33.00 -7 3 -2 46.77 20.64 -7 2 3 49.60 22.55 3 7 2 52.78 20.32 3 2 -7 65.11 33.20 -7 3 -3 93.15 34.35 0 -7 -4 45.15 30.95 -4 0 -7 27.41 22.51 0 -7 4 50.89 22.92 0 4 -7 82.73 37.53 -4 7 1 53.95 23.78 0 1 -8 228.12 96.46 8 1 0 100.22 32.09 -1 1 -8 219.62 86.82 1 8 1 86.45 23.01 0 0 0 0.00 0.00 TITL acorr in Pm-3m REM Pm-3m (#221 in standard setting) CELL 0.71073 5.919515 5.919515 5.919515 90.0000 90.0000 90.0000 ZERR 2.00 0.000138 0.000138 0.000138 0.0000 0.0000 0.0000 LATT 1 SYMM -x,-y, z SYMM -x, y,-z SYMM x,-y,-z SYMM z, x, y SYMM z,-x,-y SYMM -z,-x, y SYMM -z, x,-y SYMM y, z, x SYMM -y, z,-x SYMM y,-z,-x SYMM -y,-z, x SYMM y, x,-z SYMM -y,-x,-z SYMM y,-x, z SYMM -y, x, z SYMM x, z,-y SYMM -x, z, y SYMM -x,-z,-y SYMM x,-z, y SYMM z, y,-x SYMM z,-y, x SYMM -z, y, x SYMM -z,-y,-x SFAC C H N Br Pb UNIT 2.00 12.00 2.00 6.00 2.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 84645 _shelx_shelxl_version_number 2014/7 _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 - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 3.473 _oxdiff_exptl_absorpt_empirical_full_min 0.499 _oxdiff_exptl_absorpt_spherical_max 0.026 _oxdiff_exptl_absorpt_spherical_min 0.008 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' 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 Pb1 Pb 0.5000 0.5000 0.5000 0.03516(16) Uani 1 48 d S T P . . Br2 Br 0.5000 0.5000 0.0000 0.1087(8) Uani 1 16 d S T P . . N1 N -0.047(3) 0.1162(13) 0.015(3) 0.040(12) Uiso 0.0208 1 d D . . A -1 H1A H -0.0974 0.1960 -0.1017 0.060 Uiso 0.0208 1 d G . . A -1 H1B H 0.0637 0.1916 0.0836 0.060 Uiso 0.0208 1 d G . . A -1 H1C H -0.1596 0.0936 0.1126 0.060 Uiso 0.0208 1 d G . . A -1 C2 C 0.038(15) -0.102(6) -0.064(7) 0.040(12) Uiso 0.0208 1 d DG . . A -1 H2A H 0.0961 -0.1865 0.0616 0.060 Uiso 0.0208 1 d G . . A -1 H2B H 0.1570 -0.0775 -0.1720 0.060 Uiso 0.0208 1 d G . . A -1 H2C H -0.0823 -0.1850 -0.1343 0.060 Uiso 0.0208 1 d G . . A -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 Pb1 0.03516(16) 0.03516(16) 0.03516(16) 0.000 0.000 0.000 Br2 0.1470(12) 0.1470(12) 0.0320(7) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 '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' Pb Pb -3.3944 10.1111 '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' He He 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 3 -5 -6 0.1330 7 -2 -4 0.1201 8 0 -2 0.1193 7 3 2 0.1124 0 5 7 0.0903 -6 -4 -4 0.1154 6 0 -5 0.1130 6 -6 0 0.1015 -1 -6 5 0.1118 -6 -1 6 0.1725 -5 6 0 0.1533 1 7 -5 0.1381 1 1 0 0.1105 -1 0 -1 0.1220 1 0 1 0.0959 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 Br2 Pb1 Br2 90.0 9_565 . Br2 Pb1 Br2 180.0 5 5_655 Br2 Pb1 Br2 90.0 5_655 9 Br2 Pb1 Br2 90.0 1_556 5_655 Br2 Pb1 Br2 90.0 . 9 Br2 Pb1 Br2 90.0 1_556 9 Br2 Pb1 Br2 90.0 9_565 5 Br2 Pb1 Br2 90.0 9_565 1_556 Br2 Pb1 Br2 90.0 . 5 Br2 Pb1 Br2 180.0 9_565 9 Br2 Pb1 Br2 90.0 1_556 5 Br2 Pb1 Br2 180.0 . 1_556 Br2 Pb1 Br2 90.0 5 9 Br2 Pb1 Br2 90.0 . 5_655 Br2 Pb1 Br2 90.0 9_565 5_655 Pb1 Br2 Pb1 180.0 1_554 . H1A N1 H1B 109.5 . . H1A N1 H1C 109.5 . . H1B N1 H1C 109.5 . . C2 N1 H1A 109.4 . . C2 N1 H1B 109.5 . . C2 N1 H1C 109.5 . . N1 C2 H2A 109.5 . . N1 C2 H2B 109.5 . . N1 C2 H2C 109.5 . . H2A C2 H2B 109.5 . . H2A C2 H2C 109.5 . . H2B C2 H2C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pb1 Br2 2.95975(5) 9_565 Pb1 Br2 2.95975(5) 9 Pb1 Br2 2.95975(5) . Pb1 Br2 2.95975(5) 5_655 Pb1 Br2 2.95975(5) 1_556 Pb1 Br2 2.95975(5) 5 Br2 Pb1 2.95975(5) 1_554 N1 H1A 0.8900 . N1 H1B 0.8903 . N1 H1C 0.8896 . N1 C2 1.4649 . C2 H2A 0.9601 . C2 H2B 0.9601 . C2 H2C 0.9610 . loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 2.9634 -4.5469 -6.3386 0.4706 -0.3606 0.8053 6.6456 -2.4794 -4.3972 0.0559 -0.0425 0.9975 8.1727 -0.1263 -1.6894 -0.3097 0.2379 0.9206 7.3650 3.0389 2.4882 -0.6874 0.5274 0.4993 0.2672 5.1787 6.5380 -0.6813 0.5223 -0.5128 -6.2984 -3.9270 -3.8175 0.7599 -0.5829 -0.2879 6.4346 0.2528 -5.3108 0.1713 0.2796 0.9447 5.7477 -6.0395 -0.3077 -0.3263 -0.5328 0.7808 -0.7750 -6.4779 5.2049 -0.5139 -0.8390 -0.1787 -6.0407 -1.1643 5.6421 -0.2317 -0.3783 -0.8962 -5.3915 6.3635 -0.2059 0.3595 0.5871 -0.7253 0.5471 6.5845 -5.0986 0.5167 0.8436 0.1464 1.0000 1.0000 0.0000 -0.0565 0.1440 0.0692 -1.0000 0.0000 -1.0000 0.1634 -0.0153 -0.0422 1.0000 -0.0000 1.0000 -0.1634 0.0153 0.0422