data_8_a _audit_creation_method SHELXL-2014/6 _chemical_name_systematic 'N'-(2-bromoacetyl)-4-methoxybenzohydrazide' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H11 Br N2 O3' _chemical_formula_sum 'C10 H11 Br N2 O3' _chemical_formula_weight 287.12 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 4.6892(3) _cell_length_b 9.5557(7) _cell_length_c 25.6806(16) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1150.71(13) _cell_formula_units_Z 4 _cell_measurement_temperature 290(2) _cell_measurement_reflns_used 3437 _cell_measurement_theta_min 2.66 _cell_measurement_theta_max 25.81 _exptl_crystal_description 'Needle' _exptl_crystal_colour 'Colourless' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.657 _exptl_crystal_F_000 576 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.075 _exptl_crystal_size_min 0.040 _exptl_absorpt_coefficient_mu 3.566 _shelx_estimated_absorpt_T_min 0.330 _shelx_estimated_absorpt_T_max 0.871 _exptl_absorpt_correction_type 'Multi-Scan' _exptl_absorpt_correction_T_min 0.1911 _exptl_absorpt_correction_T_max 0.2453 _exptl_absorpt_process_details SADABS _exptl_absorpt_special_details ? _diffrn_ambient_temperature 290(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'X-ray' _diffrn_measurement_device_type 'Bruker PHOTON100 CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 8722 _diffrn_reflns_av_unetI/netI 0.0452 _diffrn_reflns_av_R_equivalents 0.0438 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.274 _diffrn_reflns_theta_max 25.699 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_point_group_measured_fraction_full 0.993 _reflns_number_total 2173 _reflns_number_gt 1873 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.654 _reflns_Friedel_fraction_max 0.991 _reflns_Friedel_fraction_full 0.990 _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. ; _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+1.1263P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.005(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ; Flack x determined using 640 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.020(9) _chemical_absolute_configuration ? _refine_ls_number_reflns 2173 _refine_ls_number_parameters 147 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0489 _refine_ls_R_factor_gt 0.0388 _refine_ls_wR_factor_ref 0.0885 _refine_ls_wR_factor_gt 0.0848 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 Br1 Br 0.09809(15) 0.34240(8) 0.95650(2) 0.0631(3) Uani 1 1 d . . . . . O2 O 0.1572(10) 0.5818(4) 0.75239(15) 0.0507(11) Uani 1 1 d . . . . . O3 O 0.3109(7) 0.3784(4) 0.84488(16) 0.0499(11) Uani 1 1 d . . . . . N2 N -0.1213(9) 0.3881(4) 0.80786(16) 0.0374(10) Uani 1 1 d . . . . . H2 H -0.3018 0.3992 0.8121 0.045 Uiso 1 1 calc R U . . . O1 O 0.8341(9) 0.2989(4) 0.56634(16) 0.0560(11) Uani 1 1 d . . . . . N1 N -0.0128(9) 0.3622(5) 0.75873(16) 0.0373(10) Uani 1 1 d . . . . . H1 H -0.0472 0.2842 0.7432 0.045 Uiso 1 1 calc R U . . . C9 C 0.0536(10) 0.3959(5) 0.8486(2) 0.0335(11) Uani 1 1 d . . . . . C1 C 0.3203(10) 0.4168(5) 0.69020(19) 0.0316(11) Uani 1 1 d . . . . . C2 C 0.3630(13) 0.2768(5) 0.6764(2) 0.0412(13) Uani 1 1 d . . . . . H2A H 0.2739 0.2060 0.6951 0.049 Uiso 1 1 calc R U . . . C4 C 0.6701(10) 0.3456(6) 0.60604(19) 0.0390(12) Uani 1 1 d . . . . . C8 C 0.1487(11) 0.4618(5) 0.7355(2) 0.0348(12) Uani 1 1 d . . . . . C10 C -0.0892(12) 0.4343(6) 0.8995(2) 0.0454(13) Uani 1 1 d . . . . . H10A H -0.2881 0.4065 0.8985 0.055 Uiso 1 1 calc R U . . . H10B H -0.0812 0.5348 0.9045 0.055 Uiso 1 1 calc R U . . . C3 C 0.5373(13) 0.2437(5) 0.6349(2) 0.0465(15) Uani 1 1 d . . . . . H3A H 0.5654 0.1502 0.6262 0.056 Uiso 1 1 calc R U . . . C5 C 0.6325(14) 0.4854(6) 0.6196(2) 0.0487(15) Uani 1 1 d . . . . . H5 H 0.7235 0.5559 0.6010 0.058 Uiso 1 1 calc R U . . . C6 C 0.4576(14) 0.5177(6) 0.6613(2) 0.0479(15) Uani 1 1 d . . . . . H6 H 0.4317 0.6112 0.6701 0.058 Uiso 1 1 calc R U . . . C7 C 0.9772(16) 0.3993(7) 0.5348(3) 0.0658(19) Uani 1 1 d . . . . . H7A H 0.8393 0.4580 0.5179 0.099 Uiso 1 1 calc R U . . . H7B H 1.0896 0.3519 0.5090 0.099 Uiso 1 1 calc R U . . . H7C H 1.0993 0.4557 0.5563 0.099 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 Br1 0.0675(4) 0.0815(5) 0.0404(3) 0.0084(3) -0.0006(3) 0.0122(4) O2 0.067(3) 0.029(2) 0.056(2) -0.0052(18) 0.019(2) 0.002(2) O3 0.0207(18) 0.077(3) 0.052(2) 0.003(2) 0.0091(16) 0.0038(18) N2 0.0213(19) 0.050(3) 0.040(2) -0.0030(19) 0.005(2) -0.0021(19) O1 0.057(3) 0.062(3) 0.049(2) -0.006(2) 0.018(2) -0.001(2) N1 0.037(2) 0.040(2) 0.036(2) -0.012(2) 0.0097(18) -0.007(2) C9 0.025(3) 0.041(3) 0.035(3) 0.000(2) 0.003(2) 0.001(2) C1 0.033(3) 0.032(3) 0.030(3) 0.002(2) -0.002(2) -0.002(2) C2 0.044(3) 0.032(3) 0.047(3) 0.005(2) 0.012(3) -0.005(3) C4 0.038(3) 0.045(3) 0.033(3) -0.004(3) 0.002(2) 0.002(3) C8 0.033(3) 0.032(3) 0.039(3) 0.002(2) 0.000(2) 0.001(2) C10 0.029(3) 0.066(4) 0.041(3) 0.002(3) 0.005(3) 0.008(3) C3 0.055(4) 0.030(3) 0.054(4) -0.007(3) 0.007(3) 0.002(3) C5 0.056(4) 0.040(3) 0.049(3) 0.009(3) 0.012(3) -0.005(3) C6 0.065(4) 0.032(3) 0.048(3) 0.002(3) 0.009(3) -0.005(3) C7 0.065(4) 0.076(4) 0.056(4) 0.004(3) 0.021(3) 0.002(3) _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 Br1 C10 1.919(5) . ? O2 C8 1.227(6) . ? O3 C9 1.222(6) . ? N2 C9 1.331(7) . ? N2 N1 1.383(6) . ? N2 H2 0.8600 . ? O1 C4 1.353(6) . ? O1 C7 1.423(7) . ? N1 C8 1.355(7) . ? N1 H1 0.8600 . ? C9 C10 1.515(7) . ? C1 C6 1.377(7) . ? C1 C2 1.398(7) . ? C1 C8 1.478(7) . ? C2 C3 1.380(8) . ? C2 H2A 0.9300 . ? C4 C3 1.373(8) . ? C4 C5 1.391(8) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C3 H3A 0.9300 . ? C5 C6 1.383(8) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? 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 C9 N2 N1 120.0(4) . . ? C9 N2 H2 120.0 . . ? N1 N2 H2 120.0 . . ? C4 O1 C7 118.3(5) . . ? C8 N1 N2 118.8(4) . . ? C8 N1 H1 120.6 . . ? N2 N1 H1 120.6 . . ? O3 C9 N2 122.7(5) . . ? O3 C9 C10 122.5(5) . . ? N2 C9 C10 114.8(4) . . ? C6 C1 C2 117.7(5) . . ? C6 C1 C8 118.4(5) . . ? C2 C1 C8 123.8(4) . . ? C3 C2 C1 120.0(5) . . ? C3 C2 H2A 120.0 . . ? C1 C2 H2A 120.0 . . ? O1 C4 C3 115.5(5) . . ? O1 C4 C5 125.2(5) . . ? C3 C4 C5 119.3(5) . . ? O2 C8 N1 121.2(5) . . ? O2 C8 C1 122.2(5) . . ? N1 C8 C1 116.5(4) . . ? C9 C10 Br1 110.2(4) . . ? C9 C10 H10A 109.6 . . ? Br1 C10 H10A 109.6 . . ? C9 C10 H10B 109.6 . . ? Br1 C10 H10B 109.6 . . ? H10A C10 H10B 108.1 . . ? C4 C3 C2 121.5(5) . . ? C4 C3 H3A 119.3 . . ? C2 C3 H3A 119.3 . . ? C6 C5 C4 118.8(5) . . ? C6 C5 H5 120.6 . . ? C4 C5 H5 120.6 . . ? C1 C6 C5 122.6(5) . . ? C1 C6 H6 118.7 . . ? C5 C6 H6 118.7 . . ? O1 C7 H7A 109.5 . . ? O1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? O1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? _refine_diff_density_max 0.819 _refine_diff_density_min -0.493 _refine_diff_density_rms 0.058 _shelxl_version_number 2014/6 _shelx_res_file ; TITL arr_a.res in P2(1)2(1)2(1) CELL 0.71073 4.6892 9.5557 25.6806 90.000 90.000 90.000 ZERR 4.000 0.0003 0.0007 0.0016 0.000 0.000 0.000 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H Br N O UNIT 40 44 4 8 12 OMIT -3 51.4 L.S. 30 ACTA BOND $H FMAP 2 PLAN 20 SIZE 0.040 0.075 0.400 TEMP 16.660 WGHT 0.025900 1.126300 EXTI 0.004737 FVAR 0.74480 BR1 3 0.098085 0.342397 0.956503 11.00000 0.06751 0.08151 = 0.04035 0.00837 -0.00063 0.01222 O2 5 0.157188 0.581784 0.752395 11.00000 0.06710 0.02907 = 0.05582 -0.00516 0.01874 0.00174 O3 5 0.310888 0.378418 0.844877 11.00000 0.02072 0.07723 = 0.05189 0.00335 0.00907 0.00382 N2 4 -0.121319 0.388122 0.807859 11.00000 0.02127 0.05044 = 0.04045 -0.00303 0.00514 -0.00215 AFIX 43 H2 2 -0.301824 0.399240 0.812102 11.00000 -1.20000 AFIX 0 O1 5 0.834143 0.298944 0.566339 11.00000 0.05672 0.06237 = 0.04894 -0.00647 0.01834 -0.00066 N1 4 -0.012782 0.362192 0.758727 11.00000 0.03665 0.03959 = 0.03574 -0.01184 0.00967 -0.00695 AFIX 43 H1 2 -0.047167 0.284236 0.743215 11.00000 -1.20000 AFIX 0 C9 1 0.053601 0.395874 0.848587 11.00000 0.02486 0.04063 = 0.03495 -0.00018 0.00307 0.00114 C1 1 0.320294 0.416768 0.690199 11.00000 0.03265 0.03198 = 0.03032 0.00234 -0.00200 -0.00213 C2 1 0.363004 0.276816 0.676358 11.00000 0.04417 0.03185 = 0.04746 0.00453 0.01182 -0.00451 AFIX 43 H2A 2 0.273893 0.206012 0.695135 11.00000 -1.20000 AFIX 0 C4 1 0.670060 0.345622 0.606041 11.00000 0.03813 0.04545 = 0.03341 -0.00397 0.00214 0.00175 C8 1 0.148665 0.461758 0.735464 11.00000 0.03319 0.03217 = 0.03889 0.00207 -0.00048 0.00071 C10 1 -0.089204 0.434261 0.899521 11.00000 0.02904 0.06641 = 0.04087 0.00208 0.00457 0.00844 AFIX 23 H10A 2 -0.288121 0.406539 0.898501 11.00000 -1.20000 H10B 2 -0.081190 0.534823 0.904459 11.00000 -1.20000 AFIX 0 C3 1 0.537264 0.243686 0.634861 11.00000 0.05480 0.03041 = 0.05442 -0.00745 0.00748 0.00166 AFIX 43 H3A 2 0.565391 0.150187 0.626220 11.00000 -1.20000 AFIX 0 C5 1 0.632522 0.485387 0.619591 11.00000 0.05624 0.04041 = 0.04950 0.00857 0.01176 -0.00546 AFIX 43 H5 2 0.723470 0.555894 0.600953 11.00000 -1.20000 AFIX 0 C6 1 0.457582 0.517651 0.661265 11.00000 0.06480 0.03151 = 0.04753 0.00184 0.00910 -0.00488 AFIX 43 H6 2 0.431667 0.611180 0.670089 11.00000 -1.20000 AFIX 0 C7 1 0.977217 0.399299 0.534820 11.00000 0.06513 0.07603 = 0.05617 0.00431 0.02075 0.00158 AFIX 137 H7A 2 0.839264 0.457968 0.517898 11.00000 -1.50000 H7B 2 1.089646 0.351900 0.509034 11.00000 -1.50000 H7C 2 1.099264 0.455733 0.556263 11.00000 -1.50000 AFIX 0 HKLF 4 REM arr_a.res in P2(1)2(1)2(1) REM R1 = 0.0388 for 1873 Fo > 4sig(Fo) and 0.0489 for all 2173 data REM 147 parameters refined using 0 restraints END WGHT 0.0264 1.1187 REM Highest difference peak 0.819, deepest hole -0.493, 1-sigma level 0.058 Q1 1 -0.0844 0.3041 0.9494 11.00000 0.05 0.82 Q2 1 0.0898 0.4345 0.9515 11.00000 0.05 0.38 Q3 1 0.2914 0.6713 0.7969 11.00000 0.05 0.20 Q4 1 0.0013 0.5402 0.7488 11.00000 0.05 0.19 Q5 1 0.5842 0.6968 0.6371 11.00000 0.05 0.19 Q6 1 1.0450 0.2234 0.5767 11.00000 0.05 0.18 Q7 1 0.0744 0.5980 0.7208 11.00000 0.05 0.18 Q8 1 -0.2604 0.3400 0.8194 11.00000 0.05 0.17 Q9 1 0.0462 0.2276 0.9286 11.00000 0.05 0.17 Q10 1 0.2548 0.5413 0.7409 11.00000 0.05 0.16 Q11 1 0.0519 0.2671 0.7525 11.00000 0.05 0.16 Q12 1 0.5468 0.2589 0.6678 11.00000 0.05 0.16 Q13 1 0.5283 0.5648 0.7505 11.00000 0.05 0.16 Q14 1 0.5335 0.0996 0.6607 11.00000 0.05 0.16 Q15 1 -0.1397 0.3469 0.8962 11.00000 0.05 0.16 Q16 1 -0.2105 0.4866 0.8917 11.00000 0.05 0.16 Q17 1 -0.0710 0.4477 0.7388 11.00000 0.05 0.15 Q18 1 0.5252 0.3136 0.6088 11.00000 0.05 0.15 Q19 1 0.9813 0.5341 0.4622 11.00000 0.05 0.15 Q20 1 0.6462 0.3440 0.5573 11.00000 0.05 0.15 ; _shelx_res_checksum 20627 _shelx_hkl_file ; 1 0 0 -0.90 1.40 -1 0 0 -1.90 1.60 1 0 0 -1.00 1.70 2 0 0 895.51 52.89 -2 0 0 923.81 52.89 2 0 0 951.20 52.59 3 0 0 1.70 4.60 3 0 0 -1.40 4.80 -3 0 0 4.30 4.70 4 0 0 842.82 51.79 -4 0 0 860.91 51.59 4 0 0 846.92 50.99 5 0 0 2.20 10.00 -5 0 0 -1.80 8.70 -1 -1 0 1667.03 90.79 -1 -1 0 1630.04 91.29 1 1 0 1623.14 91.29 -1 1 0 1602.24 90.49 1 1 0 1647.44 90.79 2 -1 0 279.57 17.40 -2 -1 0 276.47 17.30 -2 1 0 290.67 17.50 -2 -1 0 263.97 18.30 2 1 0 288.77 17.70 2 1 0 288.87 18.70 3 1 0 193.28 16.60 3 1 0 208.08 15.30 3 -1 0 207.28 15.10 -3 1 0 201.68 15.00 -3 -1 0 206.28 16.30 3 -1 0 207.88 15.00 4 1 0 407.86 27.00 -4 -1 0 416.96 28.40 4 1 0 390.96 28.60 4 -1 0 399.76 26.80 -4 1 0 372.36 26.60 5 -1 0 -0.70 9.70 -5 -1 0 9.40 10.60 5 1 0 0.30 10.30 -5 1 0 6.20 8.30 5 1 0 6.30 10.60 0 2 0 9.10 2.60 0 2 0 15.10 2.60 0 -2 0 12.20 2.40 0 -2 0 14.80 2.60 1 2 0 9119.49 503.85 -1 -2 0 9136.19 503.25 -2 2 0 49.40 6.00 -2 -2 0 70.89 7.00 -2 -2 0 57.89 8.30 2 2 0 60.29 8.50 2 2 0 59.49 7.20 -3 -2 0 291.57 19.10 3 2 0 281.47 21.80 -3 -2 0 286.77 21.20 -3 2 0 288.27 18.70 3 2 0 280.27 19.60 4 2 0 5.40 7.20 -4 2 0 -4.30 5.30 4 -2 0 -0.50 6.70 4 2 0 -9.20 8.20 -4 -2 0 -11.30 7.80 5 -2 0 307.77 26.20 -5 -2 0 321.97 28.30 -5 2 0 314.17 23.60 5 2 0 309.77 26.30 5 2 0 378.66 39.50 0 3 0 -1.10 2.50 0 -3 0 -0.10 2.30 0 -3 0 -0.90 2.30 0 3 0 0.00 2.10 -1 -3 0 780.52 43.90 1 3 0 762.42 44.10 -1 3 0 809.12 42.30 -1 -3 0 690.13 43.10 1 3 0 712.63 42.90 -2 -3 0 11.70 4.50 -2 3 0 15.80 3.10 2 3 0 14.80 4.60 2 3 0 9.90 5.20 -2 -3 0 13.40 5.40 -3 -3 0 849.52 49.70 3 3 0 850.41 48.20 -3 3 0 807.12 46.60 -3 -3 0 782.32 47.70 3 3 0 757.32 49.50 -4 3 0 7.80 5.20 4 -3 0 12.90 8.30 -4 -3 0 8.80 6.70 4 3 0 10.80 9.20 4 3 0 8.50 7.70 -4 -3 0 2.70 9.00 -5 3 0 0.30 6.70 -5 -3 0 3.10 11.80 5 -3 0 1.50 10.80 5 3 0 2.80 12.70 5 3 0 28.80 11.90 0 -4 0 4275.47 244.08 0 4 0 4620.74 244.48 0 -4 0 4313.87 244.08 0 4 0 4419.86 243.98 -1 4 0 761.62 46.00 -1 -4 0 810.92 47.60 1 4 0 827.92 47.90 1 4 0 807.92 46.70 1 -4 0 831.12 46.40 -1 -4 0 824.42 47.00 -2 -4 0 18.10 6.60 2 4 0 12.40 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_shelx_hkl_checksum 64544