data_a _audit_creation_date 2018-09-25 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2018/3' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_acknowledgements ; X-Ray services provided by SMoCC - The Small Molecule Crystallography Center of ETH Zurich. ; _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'Br4 Sn, 2(C10 H22 N)' _chemical_formula_sum 'C20 H44 Br4 N2 Sn' _chemical_formula_weight 750.90 _chemical_melting_point ? _chemical_oxdiff_formula C120H120Br24Sn6 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' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 20.122(3) _cell_length_b 8.4218(6) _cell_length_c 18.801(2) _cell_angle_alpha 90 _cell_angle_beta 123.374(17) _cell_angle_gamma 90 _cell_volume 2660.7(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10353 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 31.2640 _cell_measurement_theta_min 2.3490 _shelx_estimated_absorpt_T_max 0.367 _shelx_estimated_absorpt_T_min 0.351 _exptl_absorpt_coefficient_mu 6.977 _exptl_absorpt_correction_T_max 0.09706 _exptl_absorpt_correction_T_min 0.06737 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.28c (Rigaku Oxford Diffraction, 2015) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.875 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1472 _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.18 _exptl_special_details 'The data collection nominally covered a full sphere of reciprocal space by a combination of 4 sets of \w scans each set at different \f and/or 2\q angles and each scan (10 s exposure) covering -0.300\% degrees in \w. The crystal to detector distance was 4.956 cm.' _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0278 _diffrn_reflns_av_unetI/netI 0.0217 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.924 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 14448 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.924 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.419 _diffrn_reflns_theta_min 2.385 _diffrn_ambient_temperature 293(2) _diffrn_detector 'Bruker Apex I' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.924 _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 2.18 182.14 0.30 10.08 -- 28.00 73.93 -25.82 600 2 \w 2.18 182.14 0.30 10.06 -- 28.00 73.93 94.18 600 3 \w 2.18 182.14 0.30 10.07 -- 28.00 73.93-145.82 600 ; _diffrn_measurement_device 'fixed chi three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART CCD' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0418063000 _diffrn_orient_matrix_UB_12 0.0007218000 _diffrn_orient_matrix_UB_13 0.0295868000 _diffrn_orient_matrix_UB_21 -0.0049145000 _diffrn_orient_matrix_UB_22 -0.0344319000 _diffrn_orient_matrix_UB_23 0.0312233000 _diffrn_orient_matrix_UB_31 0.0026187000 _diffrn_orient_matrix_UB_32 -0.0769966000 _diffrn_orient_matrix_UB_33 -0.0137154000 _diffrn_radiation_monochromator Parallel,graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 35.0 _diffrn_source_power 1.575 _diffrn_source_target Mo _diffrn_source_type 'Enhance (Mo) X-ray Source' _diffrn_source_voltage 45.0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3695 _reflns_number_total 4061 _reflns_odcompleteness_completeness 99.97 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.39.28c (Rigaku OD, 2015)' _computing_data_collection 'SMART v5.630 (Bruker, 2003)' _computing_data_reduction 'CrysAlisPro 1.171.39.28c (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 1.117 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.138 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.132 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 125 _refine_ls_number_reflns 4061 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0396 _refine_ls_R_factor_gt 0.0339 _refine_ls_restrained_S_all 1.132 _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^)+(0.0352P)^2^+7.0867P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0739 _refine_ls_wR_factor_ref 0.0758 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C005(H00A,H00B), C006(H00C,H00D), C007(H00E,H00F), C00A(H00M,H00N), C00B(H00O, H00P), C00C(H00Q,H00R), C00D(H00S,H00T), C00E(H00U,H00V) 2.b Idealised Me refined as rotating group: C008(H00G,H00H,H00I), C009(H00J,H00K,H00L) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 Sn1 Sn 0.500000 0.29730(3) 0.750000 0.01725(7) Uani 1 2 d S T P . . Br1 Br 0.58523(2) 0.28634(3) 0.66295(2) 0.02046(7) Uani 1 1 d . . . . . Br2 Br 0.39392(2) 0.09183(3) 0.63955(2) 0.02148(7) Uani 1 1 d . . . . . N1 N 0.34010(13) 0.1791(3) 0.36963(14) 0.0168(4) Uani 1 1 d . . . . . C2 C 0.36544(18) 0.2550(4) 0.25664(18) 0.0213(5) Uani 1 1 d . . . . . H00A H 0.352864 0.365842 0.257555 0.026 Uiso 1 1 calc R . . . . H00B H 0.351012 0.229562 0.199508 0.026 Uiso 1 1 calc R . . . . C9 C 0.31880(17) 0.5694(3) 0.46498(18) 0.0202(5) Uani 1 1 d . . . . . H00C H 0.349505 0.633042 0.449975 0.024 Uiso 1 1 calc R . . . . H00D H 0.262848 0.586532 0.421939 0.024 Uiso 1 1 calc R . . . . C7 C 0.31722(16) 0.3472(3) 0.37744(17) 0.0183(5) Uani 1 1 d . . . . . H00E H 0.342904 0.420735 0.360137 0.022 Uiso 1 1 calc R . . . . H00F H 0.260199 0.359252 0.337920 0.022 Uiso 1 1 calc R . . . . C10 C 0.33664(19) 0.6233(4) 0.5512(2) 0.0252(6) Uani 1 1 d . . . . . H00G H 0.331694 0.736711 0.551170 0.038 Uiso 1 1 calc GR . . . . H00H H 0.389850 0.592762 0.595060 0.038 Uiso 1 1 calc GR . . . . H00I H 0.299629 0.574562 0.561545 0.038 Uiso 1 1 calc GR . . . . C6 C 0.29537(19) 0.0621(4) 0.3876(2) 0.0254(6) Uani 1 1 d . . . . . H00J H 0.312300 0.070555 0.446198 0.038 Uiso 1 1 calc GR . . . . H00K H 0.305640 -0.043335 0.376593 0.038 Uiso 1 1 calc GR . . . . H00L H 0.239399 0.083965 0.351594 0.038 Uiso 1 1 calc GR . . . . C8 C 0.33873(18) 0.3938(3) 0.46547(17) 0.0209(5) Uani 1 1 d . . . . . H00M H 0.395054 0.376209 0.506709 0.025 Uiso 1 1 calc R . . . . H00N H 0.309077 0.329228 0.481512 0.025 Uiso 1 1 calc R . . . . C1 C 0.31767(17) 0.1521(3) 0.27913(17) 0.0208(5) Uani 1 1 d . . . . . H00O H 0.326213 0.041344 0.272306 0.025 Uiso 1 1 calc R . . . . H00P H 0.261507 0.174868 0.239871 0.025 Uiso 1 1 calc R . . . . C4 C 0.47799(17) 0.2492(4) 0.41078(18) 0.0218(5) Uani 1 1 d . . . . . H00Q H 0.533706 0.221798 0.449135 0.026 Uiso 1 1 calc R . . . . H00R H 0.471503 0.359621 0.420517 0.026 Uiso 1 1 calc R . . . . C5 C 0.42828(16) 0.1459(3) 0.43003(17) 0.0190(5) Uani 1 1 d . . . . . H00S H 0.443686 0.164959 0.488078 0.023 Uiso 1 1 calc R . . . . H00T H 0.438595 0.035115 0.425417 0.023 Uiso 1 1 calc R . . . . C3 C 0.45407(18) 0.2287(4) 0.3191(2) 0.0257(6) Uani 1 1 d . . . . . H00U H 0.483382 0.303796 0.307328 0.031 Uiso 1 1 calc R . . . . H00V H 0.467933 0.122485 0.311669 0.031 Uiso 1 1 calc R . . . . 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 Sn1 0.01784(12) 0.01559(12) 0.01881(12) 0.000 0.01039(10) 0.000 Br1 0.02277(14) 0.02031(14) 0.02239(14) -0.00101(10) 0.01502(12) -0.00251(10) Br2 0.01947(13) 0.02331(14) 0.01716(12) 0.00060(10) 0.00723(10) -0.00307(10) N1 0.0152(10) 0.0170(10) 0.0140(10) 0.0006(8) 0.0053(8) -0.0008(8) C2 0.0243(14) 0.0226(13) 0.0155(12) -0.0009(10) 0.0101(11) 0.0027(11) C9 0.0206(13) 0.0213(13) 0.0202(12) -0.0003(10) 0.0121(11) 0.0007(10) C7 0.0187(12) 0.0168(12) 0.0187(12) 0.0016(10) 0.0098(10) 0.0027(10) C10 0.0269(15) 0.0283(15) 0.0255(14) -0.0062(12) 0.0178(13) -0.0045(12) C6 0.0269(15) 0.0227(14) 0.0255(14) -0.0011(11) 0.0138(12) -0.0096(12) C8 0.0234(13) 0.0208(13) 0.0171(12) 0.0002(10) 0.0104(11) 0.0019(10) C1 0.0203(13) 0.0216(13) 0.0148(11) -0.0044(10) 0.0060(10) -0.0008(10) C4 0.0178(12) 0.0268(14) 0.0189(12) -0.0023(11) 0.0088(11) -0.0008(11) C5 0.0170(12) 0.0172(12) 0.0166(12) 0.0020(10) 0.0052(10) 0.0037(10) C3 0.0207(13) 0.0346(17) 0.0219(13) -0.0031(12) 0.0118(12) 0.0011(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Sn1 Br1 2.9523(4) . ? Sn1 Br1 2.9523(4) 2_656 ? Sn1 Br2 2.6430(6) 2_656 ? Sn1 Br2 2.6430(6) . ? N1 C7 1.521(4) . ? N1 C6 1.493(4) . ? N1 C1 1.518(3) . ? N1 C5 1.516(3) . ? C2 C1 1.516(4) . ? C2 C3 1.518(4) . ? C9 C10 1.523(4) . ? C9 C8 1.530(4) . ? C7 C8 1.514(4) . ? C4 C5 1.512(4) . ? C4 C3 1.523(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Br1 Sn1 Br1 176.419(15) 2_656 . ? Br2 Sn1 Br1 90.479(12) . . ? Br2 Sn1 Br1 87.177(12) 2_656 . ? Br2 Sn1 Br1 87.177(12) . 2_656 ? Br2 Sn1 Br1 90.477(13) 2_656 2_656 ? Br2 Sn1 Br2 98.21(2) . 2_656 ? C6 N1 C7 109.9(2) . . ? C6 N1 C1 108.1(2) . . ? C6 N1 C5 108.2(2) . . ? C1 N1 C7 109.2(2) . . ? C5 N1 C7 113.0(2) . . ? C5 N1 C1 108.4(2) . . ? C1 C2 C3 110.9(2) . . ? C10 C9 C8 112.0(2) . . ? C8 C7 N1 115.3(2) . . ? C7 C8 C9 109.1(2) . . ? C2 C1 N1 112.6(2) . . ? C5 C4 C3 111.5(2) . . ? C4 C5 N1 111.7(2) . . ? C2 C3 C4 111.4(2) . . ? _shelx_res_file ; TITL a_a.res in C2/c a.res created by SHELXL-2018/3 at 15:58:17 on 25-Sep-2018 REM Old TITL a in C2/c REM SHELXT solution in C2/c: R1 0.057, Rweak 0.023, Alpha 0.019 REM 1.296 for 193 systematic absences, Orientation as input REM Formula found by SHELXT: C22 Br4 Sn CELL 0.71073 20.1215 8.4218 18.8013 90 123.374 90 ZERR 4 0.0025 0.0006 0.0022 0 0.017 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Br N Sn UNIT 80 176 16 8 4 L.S. 10 0 0 PLAN 20 SIZE 0.19 0.19 0.18 BOND list 4 fmap 2 53 acta REM REM REM WGHT 0.035200 7.086700 FVAR 1.57099 SN01 5 0.500000 0.297296 0.750000 10.50000 0.01784 0.01559 = 0.01881 0.00000 0.01039 0.00000 BR02 3 0.585232 0.286343 0.662955 11.00000 0.02277 0.02031 = 0.02239 -0.00101 0.01502 -0.00251 BR03 3 0.393922 0.091834 0.639555 11.00000 0.01947 0.02331 = 0.01716 0.00060 0.00723 -0.00307 N004 4 0.340101 0.179078 0.369635 11.00000 0.01518 0.01697 = 0.01401 0.00055 0.00532 -0.00083 C005 1 0.365437 0.254973 0.256641 11.00000 0.02430 0.02258 = 0.01555 -0.00094 0.01010 0.00270 AFIX 23 H00A 2 0.352864 0.365842 0.257555 11.00000 -1.20000 H00B 2 0.351012 0.229562 0.199508 11.00000 -1.20000 AFIX 0 C006 1 0.318798 0.569350 0.464982 11.00000 0.02055 0.02133 = 0.02023 -0.00035 0.01212 0.00072 AFIX 23 H00C 2 0.349505 0.633042 0.449975 11.00000 -1.20000 H00D 2 0.262848 0.586532 0.421939 11.00000 -1.20000 AFIX 0 C007 1 0.317223 0.347234 0.377437 11.00000 0.01873 0.01682 = 0.01866 0.00160 0.00984 0.00274 AFIX 23 H00E 2 0.342904 0.420735 0.360137 11.00000 -1.20000 H00F 2 0.260199 0.359252 0.337920 11.00000 -1.20000 AFIX 0 C008 1 0.336642 0.623338 0.551156 11.00000 0.02694 0.02833 = 0.02552 -0.00621 0.01775 -0.00450 AFIX 137 H00G 2 0.331694 0.736711 0.551170 11.00000 -1.50000 H00H 2 0.389850 0.592762 0.595060 11.00000 -1.50000 H00I 2 0.299629 0.574562 0.561545 11.00000 -1.50000 AFIX 0 C009 1 0.295367 0.062127 0.387609 11.00000 0.02694 0.02273 = 0.02551 -0.00114 0.01377 -0.00959 AFIX 137 H00J 2 0.312300 0.070555 0.446198 11.00000 -1.50000 H00K 2 0.305640 -0.043335 0.376593 11.00000 -1.50000 H00L 2 0.239399 0.083965 0.351594 11.00000 -1.50000 AFIX 0 C00A 1 0.338728 0.393832 0.465471 11.00000 0.02339 0.02083 = 0.01714 0.00019 0.01036 0.00188 AFIX 23 H00M 2 0.395054 0.376209 0.506709 11.00000 -1.20000 H00N 2 0.309077 0.329228 0.481512 11.00000 -1.20000 AFIX 0 C00B 1 0.317672 0.152138 0.279131 11.00000 0.02035 0.02159 = 0.01480 -0.00443 0.00600 -0.00075 AFIX 23 H00O 2 0.326213 0.041344 0.272306 11.00000 -1.20000 H00P 2 0.261507 0.174868 0.239871 11.00000 -1.20000 AFIX 0 C00C 1 0.477989 0.249249 0.410775 11.00000 0.01781 0.02675 = 0.01885 -0.00227 0.00876 -0.00079 AFIX 23 H00Q 2 0.533706 0.221798 0.449135 11.00000 -1.20000 H00R 2 0.471503 0.359621 0.420517 11.00000 -1.20000 AFIX 0 C00D 1 0.428283 0.145903 0.430026 11.00000 0.01697 0.01722 = 0.01659 0.00198 0.00524 0.00372 AFIX 23 H00S 2 0.443686 0.164959 0.488078 11.00000 -1.20000 H00T 2 0.438595 0.035115 0.425417 11.00000 -1.20000 AFIX 0 C00E 1 0.454069 0.228715 0.319127 11.00000 0.02068 0.03457 = 0.02188 -0.00309 0.01181 0.00114 AFIX 23 H00U 2 0.483382 0.303796 0.307328 11.00000 -1.20000 H00V 2 0.467933 0.122485 0.311669 11.00000 -1.20000 AFIX 0 HKLF 4 REM a_a.res in C2/c REM wR2 = 0.0758, GooF = S = 1.132, Restrained GooF = 1.132 for all data REM R1 = 0.0339 for 3695 Fo > 4sig(Fo) and 0.0396 for all 4061 data REM 125 parameters refined using 0 restraints END WGHT 0.0352 7.0948 REM Highest difference peak 1.117, deepest hole -0.541, 1-sigma level 0.138 Q1 1 0.5000 0.2078 0.7500 10.50000 0.05 1.12 Q2 1 0.5000 0.3924 0.7500 10.50000 0.05 0.86 Q3 1 0.5376 0.3467 0.7630 11.00000 0.05 0.82 Q4 1 0.5410 0.2845 0.6383 11.00000 0.05 0.82 Q5 1 0.5646 0.3561 0.6568 11.00000 0.05 0.80 Q6 1 0.5952 0.3792 0.6657 11.00000 0.05 0.76 Q7 1 0.5807 0.1995 0.6614 11.00000 0.05 0.73 Q8 1 0.5265 0.2697 0.7947 11.00000 0.05 0.72 Q9 1 0.5374 0.2554 0.7693 11.00000 0.05 0.72 Q10 1 0.6166 0.3142 0.6980 11.00000 0.05 0.71 Q11 1 0.3963 0.1783 0.6392 11.00000 0.05 0.67 Q12 1 0.4363 0.0652 0.6595 11.00000 0.05 0.66 Q13 1 0.4412 0.1401 0.6588 11.00000 0.05 0.62 Q14 1 0.5981 0.3188 0.6430 11.00000 0.05 0.56 Q15 1 0.3436 0.0873 0.6138 11.00000 0.05 0.56 Q16 1 0.4088 0.2652 0.2880 11.00000 0.05 0.53 Q17 1 0.3413 0.1632 0.2550 11.00000 0.05 0.53 Q18 1 0.4182 0.1646 0.6779 11.00000 0.05 0.51 Q19 1 0.4537 0.1994 0.4234 11.00000 0.05 0.50 Q20 1 0.3200 0.1384 0.3802 11.00000 0.05 0.48 ; _shelx_res_checksum 88556 _shelx_hkl_file ; 0 0 -2 243606. 794.108 1 0 0 2 245653. 1003.02 3 0 0 3 226.647 117.892 3 0 0 -3 53.8923 75.2546 1 0 0 3-1.23705 95.1204 2 0 0 -3 99.6874 82.9679 2 0 0 -4 124287. 797.780 1 0 0 -4 125825. 559.829 2 0 0 5 441.042 184.538 3 0 0 -5 421.419 120.499 1 0 0 6 17618.8 503.552 3 0 0 -6 17948.5 388.391 1 0 0 -6 17825.9 354.922 2 0 0 -7-368.511 244.086 2 0 0 -7 56.8101 134.331 1 0 0 7 37.8391 211.125 3 0 0 -8 126044. 1118.34 1 0 0 -8 125498. 773.741 2 0 0 -9 541.391 185.812 2 0 0 9 314.168 276.877 3 0 0 -9-58.7891 170.541 1 0 0 10 365861. 2769.25 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1049.52 298.781 1 -9 -7 -2 3099.57 458.634 3 9 7 2 3746.44 329.572 2 -9 7 -2 3707.78 378.538 1 9 -7 2 3064.50 427.930 2 9 7 3 6741.34 584.241 3 9 -7 3 6699.24 525.528 2 -9 -7 -3 6715.28 420.007 1 -9 -7 -4 1404.39 303.022 1 9 -7 4 923.385 347.919 2 9 7 4 962.219 410.955 3 -9 -7 -5 13133.1 577.205 1 9 7 5 15571.6 828.223 3 9 7 6 8333.04 684.486 3 -9 -7 -6 9180.92 507.166 1 -9 -7 -7 10571.3 572.510 1 9 7 7 11033.6 798.497 3 -9 -7 -8 16496.3 693.392 1 9 7 8 14749.4 870.972 3 -9 -7 -9 742.334 341.864 1 9 7 9 5.23835 484.894 3 -9 7 -9-324.058 813.619 2 -9 -7 -10 7087.81 550.711 1 -9 7 -10 6410.95 880.867 2 9 7 10 7213.85 731.001 3 -9 -7 -11-303.217 339.961 1 9 7 11 485.669 508.740 3 -9 -7 -12 2276.30 423.656 1 9 -9 -17 16957.1 780.627 1 9 9 -16 5087.28 628.582 2 -9 -9 16 6213.17 637.502 3 9 -9 -16 5992.20 558.252 1 -9 -9 15 4718.17 580.413 3 9 9 -15 4356.43 634.889 2 9 -9 -15 3674.97 455.065 1 -9 -9 14 29118.5 1061.56 3 9 9 -14 31443.5 1126.32 2 9 9 -13 842.778 507.645 2 -9 -9 13 478.092 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688.758 3 10 0 -24 9646.36 585.790 1 -10 0 23-90.0812 352.760 3 10 0 -23 499.425 356.622 1 -10 0 22-77.2426 350.162 3 10 0 -22 612.327 313.556 1 -10 0 21-54.9123 331.974 3 10 0 -21 383.969 324.644 1 -10 0 20 2339.71 395.319 3 10 0 -20 2695.88 363.243 1 -10 0 19 267.161 298.023 3 10 0 -19 248.432 278.888 1 10 0 -18 10136.1 628.972 2 -10 0 18 9755.96 522.032 3 10 0 -18 9029.20 469.403 1 10 0 -17 59.6909 374.072 2 -10 0 17-69.7207 256.270 3 10 0 -17-21.1258 237.872 1 10 0 -16 1644.76 399.454 2 -10 0 16 1621.24 291.153 3 10 0 -16 1424.90 272.323 1 10 0 -15-81.4527 347.529 2 -10 0 15-47.6478 234.282 3 10 0 -15 99.4211 214.813 1 10 0 -14 11971.3 583.669 2 -10 0 14 10416.3 436.481 3 10 0 -14 11553.0 438.258 1 10 0 -13 62.3827 283.146 2 -10 0 13 37.1293 189.858 3 10 0 -13 157.277 191.688 1 -10 0 12 130724. 1182.95 3 10 0 -12 133429. 1262.34 1 -10 0 11 199.413 145.629 3 10 0 -11-65.2703 284.664 2 -10 0 11 274.034 180.963 1 10 0 -10 177929. 1809.22 2 -10 0 10 177374. 1373.22 1 -10 0 9 107.169 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772.317 208.088 2 -10 0 -6 579.153 371.129 1 10 0 7-198.607 331.475 3 -10 0 -7 547.068 368.407 1 10 0 8 166896. 2113.26 3 -10 0 -8 165241. 2163.93 1 10 0 9 253.524 373.907 3 -10 0 -9 122.887 410.856 1 -10 0 -10 49612.5 1274.06 1 10 0 10 53287.7 1275.22 3 10 0 11 287.075 389.634 3 -10 0 -11 310.558 409.969 1 10 0 12 783.493 430.126 3 -10 0 -12-138.297 467.910 1 10 0 13 444.704 437.746 3 -10 0 -13 637.376 480.655 1 -10 0 -14 3365.04 566.210 1 10 0 15 628.696 458.376 3 -10 0 -15 1009.18 513.855 1 -10 2 26 4880.69 510.316 3 -10 -2 25 6781.02 612.260 3 -10 2 25 6178.28 582.923 3 10 -2 -25 5055.97 514.143 1 -10 2 24 25321.9 973.834 3 10 -2 -24 26770.6 932.595 1 -10 -2 23 25333.9 951.121 3 -10 2 23 25296.8 940.315 3 10 -2 -23 24732.0 870.675 1 -10 -2 22 11097.3 659.904 3 10 -2 -22 11503.3 630.528 1 -10 -2 21 2154.30 408.501 3 -10 2 21 2209.64 408.425 3 10 -2 -21 1630.88 377.938 1 -10 -2 20 6202.98 501.954 3 -10 2 20 6987.10 508.221 3 10 2 -20 6266.55 398.962 1 10 -2 -20 6203.89 482.825 1 -10 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141504. 1454.11 1 10 -2 -13 125949. 1769.22 2 -10 -2 12 115569. 1235.14 3 10 2 -12 118428. 1425.26 2 -10 -2 12 116404. 1008.52 1 10 -2 -12 119282. 1303.38 1 -10 2 11 1883.18 188.837 3 10 -2 -11 1653.06 253.447 1 10 -2 -11 2765.20 385.803 2 -10 -2 11 2602.95 237.795 3 -10 -2 11 1979.32 192.456 1 10 2 -11 2182.27 321.553 2 10 2 -10 1957.51 310.324 2 -10 -2 10 1730.80 203.327 3 -10 2 10 1683.97 164.983 3 -10 2 10 1426.72 232.941 1 -10 -2 10 1738.71 179.839 1 10 -2 -10 2076.27 359.178 2 10 2 -9 34929.2 780.073 2 -10 -2 9 37084.1 569.747 1 -10 -2 9 35352.0 609.120 3 -10 2 9 34862.0 453.615 3 10 -2 -9 35108.7 923.389 2 -10 -2 8 19097.0 452.513 3 -10 2 8 19769.6 279.356 3 10 2 -8 18556.9 601.953 2 -10 -2 8 18830.2 426.866 1 10 -2 -8 18412.2 671.524 2 10 2 -7 7304.29 445.594 2 -10 -2 7 7206.06 292.443 3 -10 2 7 7222.25 342.512 1 10 -2 -7 6166.28 445.484 2 10 2 -6 851.795 326.155 2 -10 -2 6 1293.01 203.358 1 -10 2 6 1377.81 209.487 1 -10 -2 6 1123.55 168.790 3 10 -2 -6 694.080 282.463 2 10 2 -5 176716. 1579.16 2 -10 2 5 186214. 1511.44 1 -10 -2 5 180114. 1534.99 1 -10 -2 5 183034. 1309.46 3 -10 -2 4 133810. 1140.66 3 -10 2 4 134887. 1326.73 1 10 2 -4 133184. 1349.66 2 10 2 -3 44116.8 817.017 2 10 -2 -3 43594.9 311.874 3 10 -2 -3 43810.2 919.086 2 -10 -2 3 43031.0 826.056 1 10 2 -2 89923.3 1121.88 2 10 -2 -2 90710.3 620.820 3 -10 2 2 85875.5 1183.98 1 10 -2 -2 84119.2 1241.90 2 -10 -2 2 86515.9 1195.47 1 -10 -2 2 83712.1 1009.97 3 10 2 -1 628.678 252.075 2 -10 -2 1 643.512 242.399 1 10 -2 -1 828.190 128.524 3 10 -2 -1 928.645 268.802 2 -10 2 0 13811.5 586.865 1 10 -2 0 12987.5 368.501 3 10 2 0 13218.6 487.678 3 -10 -2 0 12934.9 529.193 1 10 -2 0 14803.9 563.937 2 10 2 0 13803.2 475.766 2 10 -2 1 1547.03 214.389 3 10 2 1 1973.99 298.572 3 -10 -2 -1 1393.60 284.826 1 10 -2 1 1570.84 290.288 2 10 2 1 1941.29 260.501 2 -10 2 -1 1939.73 328.919 1 10 2 2 2970.36 340.328 3 -10 -2 -2 3021.72 359.907 1 10 -2 2 3880.95 304.823 3 10 -2 2 4144.49 365.026 2 -10 2 -2 3353.66 375.894 1 10 2 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6968.19 533.367 1 -10 -4 19 5122.94 491.318 3 -10 4 19 5791.07 490.032 3 10 -4 -19 5746.49 487.590 1 10 4 -19 5828.08 520.651 2 10 4 -18 17121.8 714.212 2 -10 -4 18 16768.8 714.841 3 -10 4 18 18424.3 695.737 3 -10 -4 17 7788.51 505.641 3 10 4 -17 8167.40 542.547 2 -10 4 17 6516.32 456.015 3 10 -4 -17 6570.52 473.749 1 -10 -4 16 4635.46 408.868 3 -10 4 16 4248.18 384.220 3 10 4 -16 5704.97 501.758 2 10 -4 -16 4875.22 430.459 1 10 4 -15 2049.84 406.625 2 -10 4 15 2608.18 329.990 3 10 -4 -15 2382.44 347.095 1 10 -4 -15 2018.31 301.458 2 -10 -4 15 2675.50 345.501 3 -10 -4 14 54487.9 1053.97 3 -10 4 14 53909.5 975.639 3 10 -4 -14 49832.0 981.084 1 10 4 -14 50084.3 1073.19 2 10 -4 -14 56520.8 983.482 2 10 4 -13 40680.2 958.405 2 -10 -4 13 41950.4 894.590 3 -10 4 13 41635.4 822.173 3 10 -4 -13 44105.7 899.372 1 10 -4 -13 44733.3 889.943 2 10 4 -12 15936.5 634.372 2 -10 -4 12 15637.8 560.941 3 -10 4 12 17420.2 521.803 3 10 -4 -12 17230.3 580.742 1 10 -4 -12 16881.2 596.560 2 -10 -4 11 104474. 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664.815 1 -10 -8 18 1356.67 435.441 3 10 8 -18 732.387 497.269 2 10 -8 -18 466.957 424.815 1 -10 -8 17 241.922 382.663 3 10 8 -17 903.355 473.475 2 10 -8 -17 966.284 412.878 1 -10 -8 16 5724.68 539.998 3 10 8 -16 4897.97 594.851 2 10 -8 -16 5088.91 504.227 1 -10 -8 15 40964.6 1167.60 3 10 8 -15 40001.6 1183.27 2 -10 -8 14 12906.6 711.938 3 10 8 -14 14708.6 804.600 2 -10 -8 13 51119.4 1259.08 3 -10 8 13 51569.5 1179.72 1 -10 -8 12 6098.30 532.706 3 10 8 -12 6068.29 628.757 2 -10 8 12 5198.59 494.334 1 10 8 -11 2016.07 455.276 2 -10 8 11 1454.02 372.488 1 10 -8 -11 2439.50 384.073 2 10 8 -10 8013.64 621.678 2 10 -8 -10 8031.28 509.332 2 -10 -8 10 7389.21 563.903 3 -10 8 10 6539.93 477.766 1 -10 8 9 10086.1 538.570 1 10 8 -9 9682.80 629.323 2 10 -8 -9 8443.80 532.431 2 -10 -8 9 9737.12 612.710 3 -10 -8 8 987.567 364.821 3 10 8 -8 1809.58 429.952 2 10 -8 -8 1938.37 372.691 2 -10 8 8 1518.56 329.448 1 -10 -8 7 1868.86 393.724 3 10 8 -7 2141.93 441.400 2 -10 8 7 2153.46 344.774 1 10 -8 -7 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421.760 2 -11 -5 17 2247.38 394.235 3 -11 5 17 1220.03 301.847 3 11 -5 -17 2531.20 393.704 1 11 5 -16 2298.51 439.103 2 -11 -5 16 2044.63 362.569 3 -11 5 16 2432.31 330.543 3 11 -5 -16 1906.29 363.364 1 11 5 -15-53.2413 356.771 2 -11 5 15 177.997 239.726 3 11 -5 -15 545.055 305.498 1 11 -5 -15 2.26142 254.208 2 -11 -5 15 219.752 293.337 3 11 5 -14 9516.76 592.066 2 -11 -5 14 9063.03 506.870 3 -11 5 14 8538.48 440.590 3 11 -5 -14 9313.36 487.705 2 -11 -5 13 5029.87 411.289 3 11 5 -13 3949.46 449.085 2 -11 5 13 3723.93 313.771 3 11 -5 -13 3314.91 373.276 1 11 -5 -13 4794.17 399.138 2 -11 -5 12 167009. 1792.59 3 11 5 -12 172540. 1965.46 2 -11 5 12 176877. 1619.83 3 -11 5 12 184114. 1852.89 1 11 -5 -12 176553. 1864.42 2 -11 5 11 6182.22 419.360 1 -11 -5 11 6522.56 423.734 3 11 5 -11 6923.32 526.966 2 -11 5 11 6386.89 353.278 3 11 -5 -11 7709.91 486.079 2 -11 -5 10 95851.2 1342.42 3 -11 5 10 91680.7 1116.05 3 -11 5 10 101312. 1333.12 1 11 -5 -10 97935.8 1436.29 2 11 5 -10 95916.3 1438.53 2 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1976.42 3 -11 -5 1 52141.9 1109.02 3 11 5 -1 51962.9 903.552 2 -11 -5 1 52984.5 925.612 1 -11 5 1 55846.7 1090.72 1 11 -5 -1 54543.4 1157.29 2 -11 -5 0 130829. 1759.31 3 11 5 0 131592. 1374.26 2 -11 -5 0 130760. 1495.02 1 11 -5 0 126951. 1743.47 2 11 5 1 6164.71 352.687 2 -11 -5 -1 4597.76 393.438 1 11 5 1 5883.92 484.820 3 11 -5 1 5378.78 459.461 2 -11 5 -1 5237.86 478.989 1 11 5 2 2014.45 271.057 2 -11 -5 -2 2920.55 364.583 1 11 5 2 2208.46 407.811 3 11 -5 2 1887.09 390.127 2 -11 5 -2 2728.64 379.849 1 -11 -5 -3 4301.06 420.318 1 11 5 3 3985.10 498.784 3 11 -5 3 3926.91 461.076 2 -11 5 -3 4786.95 444.663 1 -11 -5 -4 13733.1 627.037 1 11 5 4 16397.5 787.663 3 11 -5 4 14754.6 692.429 2 -11 5 -4 14939.0 662.164 1 -11 -5 -5 691.422 353.690 1 11 5 5 347.564 389.725 3 11 -5 5 205.676 331.137 2 -11 5 -5 191.464 331.893 1 -11 -5 -6 2527.09 424.825 1 11 5 6 3077.67 503.712 3 11 -5 6 2003.63 387.949 2 -11 5 -6 3041.57 407.560 1 -11 -5 -7-207.061 329.962 1 11 5 7-677.073 416.824 3 11 -5 7 612.930 333.585 2 -11 5 -7 796.675 364.006 1 11 5 8 35127.1 1143.23 3 -11 5 -8 37500.0 1310.74 2 -11 -5 -8 37862.4 1090.88 1 -11 -5 -9 3310.03 491.733 1 -11 5 -9 2346.90 424.931 1 11 5 9 2633.96 506.200 3 -11 5 -10 21792.0 817.104 1 11 5 10 23595.3 1005.98 3 -11 -5 -10 22602.6 932.374 1 -11 -5 -11 915.543 451.617 1 11 5 11 744.862 454.606 3 -11 -5 -12 1470.17 446.472 1 11 5 12 273.839 445.480 3 11 7 -22 12646.3 748.649 2 11 7 -21 992.277 475.297 2 -11 -7 20 2152.55 462.842 3 11 -7 -20 1843.81 469.837 1 11 7 -20 2763.64 521.710 2 -11 -7 19 802.313 373.689 3 11 7 -19 530.702 472.460 2 11 -7 -19 1277.10 425.372 1 11 7 -18 4386.41 551.900 2 -11 -7 18 4038.75 493.905 3 11 -7 -18 4075.70 487.844 1 -11 -7 17 2281.91 439.149 3 11 -7 -17 2326.18 416.113 1 11 7 -17 2120.34 477.624 2 11 7 -16 2516.48 479.571 2 -11 -7 16 1758.31 392.620 3 11 -7 -16 2636.54 409.812 1 -11 -7 15 20352.2 811.968 3 11 7 -15 20035.6 861.226 2 11 -7 -15 18816.4 722.102 1 -11 -7 14 44302.2 1122.98 3 11 7 -14 42771.1 1167.76 2 -11 7 14 43746.2 1054.95 1 -11 -7 13 1540.07 362.215 3 -11 7 13 2067.37 396.315 1 11 7 -13 1558.00 452.917 2 11 -7 -13 1600.50 324.537 2 11 7 -12 39529.0 1092.65 2 -11 -7 12 40074.5 1047.39 3 -11 7 12 39499.3 952.898 1 11 7 -11 2449.58 428.861 2 -11 -7 11 3310.75 399.451 3 -11 7 11 3197.66 397.889 1 11 -7 -11 4046.74 420.793 2 -11 -7 10 3856.37 416.006 3 -11 7 10 3062.86 368.819 1 11 7 -10 4339.73 476.032 2 -11 -7 9 424.889 324.888 3 11 7 -9 323.844 378.738 2 -11 7 9 97.3020 271.220 1 11 -7 -9 629.311 335.913 2 -11 7 8-177.532 270.478 1 -11 -7 8 434.035 317.416 3 11 7 -8 400.767 371.672 2 11 -7 -8 182.527 311.339 2 -11 -7 7 12341.1 633.417 3 11 7 -7 13513.5 636.449 2 -11 7 7 13706.6 561.365 1 11 -7 -7 12633.1 612.163 2 -11 -7 6 1825.81 381.112 3 -11 7 6 1163.73 321.358 1 11 7 -6 978.601 360.708 2 11 -7 -6 1115.06 358.761 2 -11 -7 5 25448.4 845.925 3 11 -7 -5 27120.5 863.804 2 11 7 -5 26660.5 789.617 2 -11 7 5 24372.8 718.719 1 11 7 -4 7673.39 493.008 2 11 -7 -4 7175.18 532.280 2 -11 7 4 7202.87 456.921 1 -11 -7 4 7284.60 525.083 3 -11 -7 3 2075.43 403.242 3 11 7 -3 1252.32 331.233 2 -11 7 3 999.335 328.613 1 11 -7 -3 1287.82 404.327 2 -11 -7 2 25993.6 889.589 3 11 7 -2 25323.2 747.853 2 -11 7 2 26931.5 786.513 1 11 -7 -2 27379.2 913.524 2 -11 -7 1 7252.02 560.709 3 11 7 -1 7358.38 445.409 2 -11 7 1 7718.20 510.597 1 11 -7 -1 6183.67 551.720 2 -11 -7 0 35574.9 1077.72 3 -11 7 0 35263.3 948.522 1 11 -7 0 37585.8 1053.98 2 11 7 0 36691.1 821.345 2 -11 7 -1 3291.18 397.883 1 11 -7 1 3628.35 487.995 2 -11 -7 -1 2950.31 460.413 3 11 7 2 16345.8 782.714 3 11 -7 2 17947.8 796.807 2 -11 -7 -3 18028.3 650.211 1 11 -7 3 16519.7 783.453 2 -11 7 -3 16847.2 664.714 1 -11 -7 -4 7709.29 498.112 1 11 7 4 7933.45 648.497 3 11 -7 4 7109.26 593.804 2 -11 -7 -5 1201.25 326.786 1 11 7 5 470.550 454.687 3 11 7 6 2755.64 540.008 3 -11 -7 -6 2287.35 389.538 1 -11 -7 -7 1674.14 362.583 1 11 7 7 1049.33 492.011 3 -11 -7 -8 519.017 335.235 1 11 7 8-417.608 481.545 3 -11 -7 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-20 16695.0 1006.06 2 25 -3 -19 29327.8 1179.59 2 -25 3 19 28764.5 1018.56 1 25 3 -19 32004.2 1286.85 2 25 3 -18 617.899 570.562 2 25 -3 -18 323.622 507.470 2 -25 3 18 606.342 432.235 1 25 3 -17 662.743 450.022 2 -25 3 17 1514.87 454.171 1 25 -3 -17 1525.66 517.125 2 -25 3 16 1576.38 446.467 1 25 -3 -16 2412.59 537.973 2 25 3 -16 2669.10 534.698 2 -25 3 15 13068.8 757.047 1 25 -3 -15 12360.2 802.374 2 25 3 -15 11917.3 804.357 2 25 3 -14-128.364 460.697 2 -25 3 14 433.218 392.694 1 25 -3 -14 689.833 502.892 2 -25 3 13 1616.52 471.213 1 25 -3 -13 1465.74 480.015 2 -25 3 12 8542.87 669.016 1 25 -3 -12 8502.55 646.701 2 25 3 -12 9722.90 737.153 2 -25 3 11 33905.4 1125.54 1 25 -3 -11 34450.0 1119.82 2 25 3 -11 35066.2 1217.83 2 -25 3 10 16777.2 891.081 1 -25 -3 10 19396.9 820.715 1 25 -3 -10 20739.0 897.542 2 25 3 -10 18198.1 904.184 2 -25 3 9 24275.5 1021.54 1 25 -3 -9 24611.9 942.051 2 25 3 -9 22980.2 957.755 2 -25 3 8 2342.19 532.096 1 -25 -3 8 2061.39 418.953 1 25 -3 -8 1273.18 427.077 2 25 3 -8 2399.93 454.913 2 25 3 -7 158.630 339.093 2 -25 -3 7 260.184 370.393 1 -25 3 7 856.256 458.608 1 25 -3 -7 402.207 379.865 2 25 3 -6 66.4700 282.006 2 -25 -3 6 677.277 384.921 1 -25 3 6 571.570 409.190 1 25 -3 -6 239.324 373.697 2 -25 -3 5 2713.00 465.748 1 25 -3 -5 1867.49 430.091 2 -25 3 5 2287.07 460.765 1 -25 -3 4 1639.17 387.970 1 25 -3 -4 1141.23 385.637 2 25 -3 -3 587.998 261.886 2 25 -3 -2 3417.14 317.224 2 25 5 -16 988.614 459.729 2 25 -5 -16 889.121 497.325 2 25 5 -15 1162.18 460.431 2 -25 5 15 1693.45 501.977 1 25 -5 -15 710.765 538.019 2 25 5 -14 7398.26 655.962 2 -25 5 14 5271.54 623.415 1 25 -5 -14 5455.17 678.163 2 25 5 -13 793.524 430.908 2 -25 5 13-238.847 418.525 1 25 -5 -13 974.990 543.275 2 -25 5 12 5945.25 582.166 1 25 -5 -12 6344.85 705.004 2 25 5 -12 6782.98 629.968 2 -25 5 11 3047.70 526.805 1 25 -5 -11 3637.89 538.380 2 25 5 -11 2858.81 496.663 2 -25 5 10 4399.81 566.806 1 25 5 -10 4069.40 520.381 2 25 5 -9 1075.00 390.887 2 25 5 -8 10595.7 654.193 2 26 0 -22 7424.08 711.178 2 26 0 -21-76.6713 481.442 2 -26 0 21 143.051 330.862 1 -26 0 20 5016.20 483.955 1 26 0 -20 2754.67 613.740 2 26 0 -19 173.910 512.825 2 -26 0 19-200.734 341.729 1 -26 0 18 7662.46 561.787 1 26 0 -18 8424.03 763.468 2 26 0 -17 500.115 517.114 2 -26 0 17-313.282 361.079 1 -26 0 16 8313.63 592.849 1 26 0 -16 8524.67 713.292 2 26 0 -15-119.078 390.401 2 -26 0 15-111.393 359.894 1 26 0 -14 971.772 418.372 2 -26 0 13-249.646 394.088 1 26 0 -13 415.121 399.691 2 -26 0 12 877.832 449.938 1 26 0 -12 524.443 383.139 2 -26 0 11 700.413 443.989 1 26 0 -11 619.797 409.402 2 -26 0 10 12996.9 774.179 1 26 0 -10 13093.7 736.130 2 -26 0 9 400.101 436.737 1 26 0 -9 478.293 406.502 2 26 0 -8 46557.3 1229.64 2 -26 0 8 45430.3 1272.32 1 -26 0 7 75.1221 437.777 1 26 0 -7 203.778 345.654 2 -26 0 6 18047.9 880.630 1 26 0 -6 17436.7 771.823 2 26 0 -5-195.069 293.238 2 -26 2 21 16970.7 797.606 1 26 -2 -21 13563.8 850.606 2 -26 2 20 16421.2 787.073 1 26 2 -20 18673.0 1058.22 2 -26 2 19 11998.0 698.110 1 26 -2 -19 11445.1 797.933 2 26 2 -18 2429.87 630.878 2 -26 2 18 3394.61 500.277 1 26 -2 -18 3877.77 605.339 2 -26 2 17 2233.52 462.035 1 26 2 -17 2193.24 593.669 2 26 -2 -17 1545.04 525.108 2 26 2 -16 811.341 469.820 2 -26 2 16 1489.95 447.682 1 26 -2 -16 1685.08 531.379 2 26 2 -15 1893.59 529.682 2 -26 2 15 1848.94 456.743 1 26 -2 -15 1737.50 520.513 2 26 2 -14 1905.26 488.701 2 -26 2 14 1013.86 427.596 1 -26 -2 14 776.604 428.570 1 26 -2 -14 1365.68 467.153 2 -26 2 13 3997.53 548.701 1 26 -2 -13 4068.34 524.265 2 26 2 -13 3783.28 563.944 2 -26 -2 13 3462.30 499.615 1 -26 2 12 4581.73 560.024 1 26 -2 -12 6089.58 583.962 2 26 2 -12 5711.54 631.632 2 -26 -2 12 5415.87 550.804 1 -26 2 11 20704.2 937.100 1 26 -2 -11 21172.9 900.679 2 26 2 -11 20403.4 948.430 2 -26 2 10 23429.8 1011.45 1 26 -2 -10 22671.2 914.187 2 -26 -2 10 25283.2 933.274 1 26 2 -10 23811.8 997.237 2 -26 2 9 3354.40 570.181 1 26 -2 -9 3498.28 510.639 2 -26 -2 9 2906.96 456.482 1 26 2 -9 3537.83 486.338 2 -26 2 8 13518.9 818.833 1 -26 -2 8 15302.4 787.014 1 26 -2 -8 14783.8 764.923 2 26 2 -8 13319.8 717.671 2 -26 -2 7 244.323 396.230 1 -26 2 7 559.498 460.476 1 26 -2 -7 728.994 362.454 2 26 2 -7 292.044 307.326 2 -26 -2 6 117.069 377.371 1 26 -2 -6-431.380 349.403 2 26 2 -6 239.628 232.336 2 -26 -2 5 110.899 361.043 1 26 -2 -5 541.231 340.598 2 26 -2 -4 289.972 252.262 2 26 -4 -16 7664.58 717.447 2 26 4 -16 6005.73 662.486 2 -26 4 15 1757.27 514.196 1 26 -4 -15 2667.34 551.820 2 26 4 -15 3435.41 549.701 2 26 4 -14-631.430 440.089 2 -26 4 14-22.0972 456.355 1 26 -4 -14 930.484 502.300 2 26 4 -13 764.250 407.598 2 -26 4 13 134.304 438.131 1 -26 4 12 2755.61 543.259 1 26 -4 -12 1904.55 457.203 2 26 4 -12 2724.84 526.062 2 26 4 -11 652.213 403.365 2 26 -4 -11 993.726 435.908 2 -26 4 11 636.287 435.590 1 26 -4 -10 8575.78 662.417 2 26 4 -10 9393.87 708.797 2 26 4 -9 18912.0 897.890 2 26 4 -8 1695.76 366.215 2 -27 1 21 5856.95 541.993 1 -27 1 20 5188.01 526.464 1 -27 1 19 37374.4 1107.91 1 27 -1 -19 39164.9 1279.96 2 27 1 -19 40039.0 1386.90 2 27 1 -18 276.660 513.251 2 -27 1 18 406.872 396.118 1 27 -1 -18 1046.65 510.253 2 -27 -1 17 12949.1 702.378 1 -27 1 17 13561.2 727.136 1 27 -1 -17 14558.9 855.132 2 27 1 -17 14054.6 889.435 2 27 1 -16 1148.82 483.807 2 -27 1 16 934.269 402.999 1 -27 -1 16 1203.98 429.311 1 27 -1 -16 853.853 487.822 2 27 1 -15 613.854 446.553 2 -27 1 15 873.523 426.138 1 -27 -1 15 32.4769 411.929 1 27 -1 -15 448.187 428.383 2 -27 -1 14 1703.61 470.875 1 27 1 -14 1872.33 499.415 2 -27 1 14 549.382 413.496 1 27 -1 -14 990.512 426.967 2 -27 -1 13 3926.17 539.670 1 -27 1 13 2639.65 506.955 1 27 -1 -13 3042.99 498.515 2 -27 1 12 3306.92 566.496 1 27 -1 -12 4622.89 563.584 2 27 1 -12 3952.80 535.751 2 -27 -1 12 4156.04 542.146 1 -27 1 11 1888.04 512.802 1 -27 -1 11 1718.96 444.190 1 27 -1 -11 2538.91 481.636 2 27 1 -11 1296.05 439.092 2 -27 -1 10 712.667 430.532 1 -27 1 10 420.985 456.598 1 27 1 -10-408.451 356.316 2 27 -1 -9 24476.3 947.042 2 -27 -1 9 27485.7 1002.15 1 27 1 -9 28749.7 1013.34 2 -27 1 9 24096.5 992.739 1 -27 -1 8 998.472 451.889 1 27 -1 -8 285.049 354.879 2 27 1 -8-84.5243 357.951 2 27 -1 -7 20134.3 843.214 2 27 1 -7 19458.6 813.857 2 27 -1 -6 240.982 266.740 2 27 1 -6 1317.20 237.033 2 27 3 -15 1837.75 469.224 2 -27 3 15 3529.06 521.581 1 27 3 -14 632.309 413.626 2 -27 3 14 620.992 442.151 1 27 3 -13 3481.20 549.821 2 27 3 -12 1541.78 461.272 2 27 3 -11 9092.79 690.029 2 27 3 -10 4749.42 560.495 2 27 3 -9 1369.79 377.784 2 -27 -3 8 8436.86 573.467 1 27 3 -8 11116.9 647.615 2 -28 0 20 12212.4 658.713 1 -28 0 19 397.239 375.434 1 -28 0 18 35451.9 1097.56 1 -28 0 17-104.742 374.801 1 -28 0 16 9278.69 679.683 1 -28 0 15 523.252 416.600 1 -28 0 14 3625.01 549.767 1 28 0 -14 3755.61 519.022 2 -28 0 13-294.143 425.167 1 28 0 -13 506.498 392.661 2 -28 0 12 3916.79 554.254 1 28 0 -12 2513.93 458.949 2 -28 0 11-12.9143 419.102 1 28 0 -11 161.626 366.052 2 28 0 -10 10744.2 664.548 2 28 0 -9 674.700 326.985 2 28 2 -11 331.467 297.666 2 -28 -2 11 1257.16 412.994 1 -28 -2 10 1436.17 377.833 1 28 2 -10 1528.24 342.324 2 28 2 -9-146.231 155.551 2 -29 -1 16 1472.62 361.479 1 -29 -1 15 1618.45 396.340 1 0 0 0 0.00 0.00 0 TITL a in C2/c REM C2/c (#15 in standard setting) CELL 0.71073 20.121487 8.421775 18.801306 90.0000 123.3740 90.0000 ZERR 1.00 0.002459 0.000623 0.002213 0.0000 0.0170 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H Br Sn UNIT 120.00 120.00 24.00 6.00 TREF HKLF 4 END ; _shelx_hkl_checksum 80403 _olex2_exptl_crystal_mounting_method tip-mounted _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 - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 1.908 _oxdiff_exptl_absorpt_empirical_full_min 0.697