#\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2014-11-24 at 11:27:16 # Using CIFtbx version 3.0.4 1 Sep 2006 # Dictionary name : cif_core.dic # Dictionary vers : 2.4.3 # Request file : c:\wingx\files\archive.reqdat # CIF files read : ew_nor_120 ew_nor_120_od #------------------ SECTION 1. GLOBAL INFORMATION ---------------------------# data_global #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2014-11-24 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_update_record ? #============================================================================== # # SUBMISSION DETAILS # Name and address of author for correspondence _publ_contact_author_name 'Nitek, Wojciech' _publ_contact_author_address ; Jagiellonian University, Faculty of Chemistry ul. R. Ingardena 3 30-060 Kraków Poland ; _publ_contact_author_email 'nitek@chemia.uj.edu.pl' _publ_contact_author_fax '+48 12 6340515' _publ_contact_author_phone '+48 12 6632056' _publ_contact_letter ; Submission dated :2014-11-24 Please consider this CIF for submission to the Cambridge Crystallographic Data Centre. I certify that all authors have seen and approved of this submission, that all have made significant scientific contributions to the work reported, and that all share responsibility and accountability for the results. This CIF is submitted as a personal communication This CIF is submitted as part of a journal submission ; #============================================================================== # # TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address ? ? ;? ; #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_ew_nor_120 _audit_creation_date 2014-11-24T11:27:16-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_sum 'C10 H10 I4 N2 O2 Sn' _chemical_formula_moiety 'C10 H10 I4 N2 O2 Sn' _chemical_formula_weight 816.49 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.393(5) _cell_length_b 7.960(5) _cell_length_c 17.606(5) _cell_angle_alpha 97.297(5) _cell_angle_beta 94.306(5) _cell_angle_gamma 117.289(5) _cell_volume 902.8(9) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 5424 _cell_measurement_theta_min 2.9286 _cell_measurement_theta_max 28.5983 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.424 _exptl_crystal_size_mid 0.192 _exptl_crystal_size_min 0.035 _exptl_crystal_density_diffrn 3.004 _exptl_crystal_F_000 724 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 1 0.0229 0 1 0 0.067 1 0 -1 0.2065 1 -2 0 0.0854 -1 0 1 0.2 -1 1 1 0.1296 0 0 -1 0.0121 0 -1 0 0.1154 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 8.253 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.225 _exptl_absorpt_correction_T_max 0.755 _shelx_estimated_absorpt_T_min 0.128 _shelx_estimated_absorpt_T_max 0.761 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'SuperNova (Mo) X-ray Source' _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3756 _diffrn_orient_matrix_ub_11 -0.031384 _diffrn_orient_matrix_ub_12 -0.0812827 _diffrn_orient_matrix_ub_13 -0.0296372 _diffrn_orient_matrix_ub_21 -0.0350676 _diffrn_orient_matrix_ub_22 0.0438855 _diffrn_orient_matrix_ub_23 -0.025911 _diffrn_orient_matrix_ub_31 0.0985547 _diffrn_orient_matrix_ub_32 0.0432035 _diffrn_orient_matrix_ub_33 -0.0117712 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0423 _diffrn_reflns_av_unetI/netI 0.0608 _diffrn_reflns_number 12113 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.928 _diffrn_reflns_theta_max 28.596 _diffrn_reflns_theta_full 25.24 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.909 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.909 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.909 _reflns_number_total 4189 _reflns_number_gt 3424 _reflns_threshold_expression 'I > 2\s(I)' #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_structure_refinement 'SHELXL-2012 (Sheldrick, 2012)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0151P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 4189 _refine_ls_number_parameters 172 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.044 _refine_ls_R_factor_gt 0.0301 _refine_ls_wR_factor_ref 0.058 _refine_ls_wR_factor_gt 0.0513 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0 _refine_diff_density_max 1.006 _refine_diff_density_min -1.128 _refine_diff_density_rms 0.212 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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 0.006 '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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_calc_flag _atom_site_disorder_assembly _atom_site_disorder_group Sn4 Sn 0.68390(5) 0.39075(5) 0.74916(2) 0.01568(9) Uani 1 d . . I1 I 0.36581(5) 0.09266(5) 0.80218(2) 0.02298(10) Uani 1 d . . I2 I 0.91780(5) 0.52715(5) 0.89826(2) 0.01983(9) Uani 1 d . . I3 I 0.45942(5) 0.31953(5) 0.60300(2) 0.02324(10) Uani 1 d . . I4 I 0.88123(6) 0.18197(5) 0.69555(2) 0.02593(10) Uani 1 d . . N1 N 0.5972(7) 0.6968(6) 0.8396(3) 0.0188(10) Uani 1 d . . O1 O 0.5463(5) 0.5769(5) 0.7709(2) 0.0206(9) Uani 1 d . . C2 C 0.4775(8) 0.6394(7) 0.8942(4) 0.0240(14) Uani 1 d . . H2 H 0.3585 0.5169 0.8842 0.029 Uiso 1 calc . . C3 C 0.5273(9) 0.7590(8) 0.9652(4) 0.0286(14) Uani 1 d . . H3 H 0.4435 0.7189 1.0044 0.034 Uiso 1 calc . . C4 C 0.6995(8) 0.9367(8) 0.9784(4) 0.0253(14) Uani 1 d . . H4 H 0.7364 1.0201 1.0271 0.03 Uiso 1 calc . . C5 C 0.8187(8) 0.9927(8) 0.9200(4) 0.0239(13) Uani 1 d . . H5 H 0.9363 1.1159 0.9279 0.029 Uiso 1 calc . . C6 C 0.7655(8) 0.8686(7) 0.8506(4) 0.0227(13) Uani 1 d . . H6 H 0.8477 0.9046 0.8106 0.027 Uiso 1 calc . . N7 N 1.0141(6) 0.6787(6) 0.6624(3) 0.0188(10) Uani 1 d . . O7 O 0.9398(6) 0.6515(5) 0.7299(2) 0.0279(10) Uani 1 d . . C8 C 0.9290(8) 0.7430(7) 0.6102(4) 0.0239(13) Uani 1 d . . H8 H 0.8137 0.7608 0.6198 0.029 Uiso 1 calc . . C9 C 1.0100(9) 0.7820(8) 0.5437(4) 0.0311(15) Uani 1 d . . H9 H 0.9486 0.8242 0.5063 0.037 Uiso 1 calc . . C10 C 1.1793(9) 0.7610(7) 0.5301(4) 0.0271(14) Uani 1 d . . H10 H 1.2367 0.7894 0.484 0.032 Uiso 1 calc . . C11 C 1.2653(9) 0.6975(8) 0.5853(4) 0.0269(14) Uani 1 d . . H11 H 1.3834 0.6831 0.5772 0.032 Uiso 1 calc . . C12 C 1.1799(8) 0.6556(7) 0.6515(3) 0.0224(13) Uani 1 d . . H12 H 1.2373 0.6109 0.6891 0.027 Uiso 1 calc . . 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 Sn4 0.01538(19) 0.01523(18) 0.0147(2) 0.00035(15) 0.00191(15) 0.00646(16) I1 0.01885(19) 0.02019(19) 0.0221(2) 0.00293(16) 0.00328(16) 0.00294(16) I2 0.01806(18) 0.02122(19) 0.0177(2) -0.00026(15) -0.00213(15) 0.00881(16) I3 0.0256(2) 0.0231(2) 0.0169(2) -0.00071(15) -0.00233(16) 0.00995(17) I4 0.0318(2) 0.0275(2) 0.0270(2) 0.00495(17) 0.00997(18) 0.02040(19) N1 0.021(2) 0.016(2) 0.020(3) -0.0018(19) 0.003(2) 0.010(2) O1 0.022(2) 0.023(2) 0.019(2) -0.0035(17) -0.0039(17) 0.0154(17) C2 0.016(3) 0.014(3) 0.040(4) 0.001(3) 0.008(3) 0.006(2) C3 0.029(3) 0.039(4) 0.028(4) 0.009(3) 0.013(3) 0.022(3) C4 0.024(3) 0.027(3) 0.026(4) -0.001(3) 0.002(3) 0.014(3) C5 0.024(3) 0.020(3) 0.028(4) 0.005(3) 0.003(3) 0.010(3) C6 0.023(3) 0.020(3) 0.032(4) 0.011(3) 0.011(3) 0.013(3) N7 0.019(2) 0.013(2) 0.016(3) -0.0005(19) 0.003(2) 0.002(2) O7 0.030(2) 0.019(2) 0.019(2) -0.0028(17) 0.0137(19) -0.0016(18) C8 0.020(3) 0.011(3) 0.040(4) 0.003(3) 0.000(3) 0.008(2) C9 0.030(3) 0.022(3) 0.033(4) 0.011(3) -0.006(3) 0.006(3) C10 0.040(4) 0.018(3) 0.018(3) 0.007(2) 0.010(3) 0.007(3) C11 0.029(3) 0.028(3) 0.031(4) 0.010(3) 0.017(3) 0.016(3) C12 0.019(3) 0.023(3) 0.027(4) 0.011(3) 0.004(3) 0.009(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Sn4 O1 2.162(3) . ? Sn4 O7 2.162(4) . ? Sn4 I1 2.7943(12) . ? Sn4 I4 2.7951(12) . ? Sn4 I3 2.7968(10) . ? Sn4 I2 2.8165(9) . ? N1 C2 1.335(7) . ? N1 C6 1.339(6) . ? N1 O1 1.352(5) . ? C2 C3 1.382(8) . ? C2 H2 0.95 . ? C3 C4 1.377(8) . ? C3 H3 0.95 . ? C4 C5 1.388(8) . ? C4 H4 0.95 . ? C5 C6 1.373(7) . ? C5 H5 0.95 . ? C6 H6 0.95 . ? N7 C12 1.344(6) . ? N7 O7 1.348(5) . ? N7 C8 1.353(7) . ? C8 C9 1.361(8) . ? C8 H8 0.95 . ? C9 C10 1.370(8) . ? C9 H9 0.95 . ? C10 C11 1.389(8) . ? C10 H10 0.95 . ? C11 C12 1.373(8) . ? C11 H11 0.95 . ? C12 H12 0.95 . ? 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 O1 Sn4 O7 82.78(15) . . ? O1 Sn4 I1 91.88(11) . . ? O7 Sn4 I1 169.17(10) . . ? O1 Sn4 I4 168.89(10) . . ? O7 Sn4 I4 89.70(11) . . ? I1 Sn4 I4 96.83(5) . . ? O1 Sn4 I3 79.61(10) . . ? O7 Sn4 I3 93.77(12) . . ? I1 Sn4 I3 94.53(3) . . ? I4 Sn4 I3 92.80(3) . . ? O1 Sn4 I2 91.99(10) . . ? O7 Sn4 I2 79.83(12) . . ? I1 Sn4 I2 90.99(3) . . ? I4 Sn4 I2 94.73(4) . . ? I3 Sn4 I2 170.075(18) . . ? C2 N1 C6 122.4(5) . . ? C2 N1 O1 118.7(4) . . ? C6 N1 O1 118.9(4) . . ? N1 O1 Sn4 120.7(3) . . ? N1 C2 C3 119.8(5) . . ? N1 C2 H2 120.1 . . ? C3 C2 H2 120.1 . . ? C4 C3 C2 119.4(5) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? C3 C4 C5 119.3(6) . . ? C3 C4 H4 120.4 . . ? C5 C4 H4 120.4 . . ? C6 C5 C4 119.6(5) . . ? C6 C5 H5 120.2 . . ? C4 C5 H5 120.2 . . ? N1 C6 C5 119.7(5) . . ? N1 C6 H6 120.2 . . ? C5 C6 H6 120.2 . . ? C12 N7 O7 119.1(5) . . ? C12 N7 C8 122.0(5) . . ? O7 N7 C8 118.7(4) . . ? N7 O7 Sn4 125.3(3) . . ? N7 C8 C9 119.4(5) . . ? N7 C8 H8 120.3 . . ? C9 C8 H8 120.3 . . ? C8 C9 C10 120.6(6) . . ? C8 C9 H9 119.7 . . ? C10 C9 H9 119.7 . . ? C9 C10 C11 118.7(6) . . ? C9 C10 H10 120.7 . . ? C11 C10 H10 120.7 . . ? C12 C11 C10 120.1(5) . . ? C12 C11 H11 120 . . ? C10 C11 H11 120 . . ? N7 C12 C11 119.2(5) . . ? N7 C12 H12 120.4 . . ? C11 C12 H12 120.4 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 N1 O1 Sn4 -95.6(5) . . . . ? C6 N1 O1 Sn4 84.5(5) . . . . ? C6 N1 C2 C3 -0.5(8) . . . . ? O1 N1 C2 C3 179.5(5) . . . . ? N1 C2 C3 C4 0.5(8) . . . . ? C2 C3 C4 C5 0.5(8) . . . . ? C3 C4 C5 C6 -1.3(8) . . . . ? C2 N1 C6 C5 -0.3(8) . . . . ? O1 N1 C6 C5 179.6(5) . . . . ? C4 C5 C6 N1 1.3(8) . . . . ? C12 N7 O7 Sn4 -97.8(5) . . . . ? C8 N7 O7 Sn4 87.4(5) . . . . ? C12 N7 C8 C9 1.4(8) . . . . ? O7 N7 C8 C9 176.2(5) . . . . ? N7 C8 C9 C10 -1.5(8) . . . . ? C8 C9 C10 C11 0.6(8) . . . . ? C9 C10 C11 C12 0.5(9) . . . . ? O7 N7 C12 C11 -175.0(5) . . . . ? C8 N7 C12 C11 -0.3(8) . . . . ? C10 C11 C12 N7 -0.7(8) . . . . ? _shelxl_version_number 2012-9 _shelx_res_file ; TITL ew_nor_120 in P-1 CELL 0.71069 7.3930 7.9600 17.6060 97.297 94.306 117.289 ZERR 2.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SFAC C H N O SN I UNIT 20 20 4 4 2 8 MERG 2 FMAP 2 PLAN 15 SIZE 0.035 0.192 0.424 ACTA BOND $H CONF LIST 4 L.S. 9 TEMP -153.00 WGHT 0.015100 FVAR 2.49804 SN4 5 0.683896 0.390754 0.749155 11.00000 0.01538 0.01523 = 0.01472 0.00035 0.00191 0.00646 I1 6 0.365805 0.092658 0.802181 11.00000 0.01885 0.02019 = 0.02213 0.00293 0.00328 0.00294 I2 6 0.917798 0.527153 0.898256 11.00000 0.01806 0.02122 = 0.01767 -0.00026 -0.00213 0.00881 I3 6 0.459420 0.319530 0.603000 11.00000 0.02558 0.02310 = 0.01690 -0.00071 -0.00233 0.00995 I4 6 0.881225 0.181968 0.695548 11.00000 0.03180 0.02754 = 0.02701 0.00495 0.00997 0.02040 N1 3 0.597239 0.696826 0.839636 11.00000 0.02078 0.01569 = 0.02031 -0.00183 0.00318 0.01015 O1 4 0.546310 0.576884 0.770856 11.00000 0.02180 0.02321 = 0.01905 -0.00348 -0.00391 0.01536 C2 1 0.477507 0.639441 0.894171 11.00000 0.01575 0.01444 = 0.03976 0.00097 0.00775 0.00598 AFIX 43 H2 2 0.358528 0.516908 0.884223 11.00000 -1.20000 AFIX 0 C3 1 0.527291 0.758955 0.965150 11.00000 0.02888 0.03875 = 0.02791 0.00884 0.01335 0.02216 AFIX 43 H3 2 0.443505 0.718892 1.004417 11.00000 -1.20000 AFIX 0 C4 1 0.699538 0.936706 0.978424 11.00000 0.02388 0.02650 = 0.02640 -0.00128 0.00239 0.01445 AFIX 43 H4 2 0.736358 1.020079 1.027051 11.00000 -1.20000 AFIX 0 C5 1 0.818696 0.992660 0.919984 11.00000 0.02367 0.01968 = 0.02802 0.00516 0.00349 0.00981 AFIX 43 H5 2 0.936262 1.115907 0.927905 11.00000 -1.20000 AFIX 0 C6 1 0.765507 0.868649 0.850616 11.00000 0.02251 0.01989 = 0.03228 0.01133 0.01137 0.01293 AFIX 43 H6 2 0.847694 0.904614 0.810636 11.00000 -1.20000 AFIX 0 N7 3 1.014067 0.678672 0.662377 11.00000 0.01917 0.01325 = 0.01631 -0.00053 0.00341 0.00195 O7 4 0.939772 0.651473 0.729933 11.00000 0.02987 0.01882 = 0.01930 -0.00282 0.01369 -0.00159 C8 1 0.928983 0.743037 0.610167 11.00000 0.01955 0.01146 = 0.03972 0.00262 -0.00005 0.00761 AFIX 43 H8 2 0.813659 0.760849 0.619837 11.00000 -1.20000 AFIX 0 C9 1 1.010015 0.782025 0.543703 11.00000 0.03022 0.02223 = 0.03306 0.01122 -0.00626 0.00586 AFIX 43 H9 2 0.948624 0.824207 0.506338 11.00000 -1.20000 AFIX 0 C10 1 1.179320 0.761040 0.530135 11.00000 0.03996 0.01788 = 0.01799 0.00725 0.01044 0.00730 AFIX 43 H10 2 1.236680 0.789353 0.483950 11.00000 -1.20000 AFIX 0 C11 1 1.265344 0.697545 0.585268 11.00000 0.02878 0.02759 = 0.03135 0.00989 0.01650 0.01627 AFIX 43 H11 2 1.383450 0.683109 0.577166 11.00000 -1.20000 AFIX 0 C12 1 1.179900 0.655621 0.651459 11.00000 0.01881 0.02289 = 0.02678 0.01132 0.00372 0.00926 AFIX 43 H12 2 1.237294 0.610853 0.689094 11.00000 -1.20000 AFIX 0 HKLF 4 REM ew_nor_120 in P-1 REM R1 = 0.0301 for 3424 Fo > 4sig(Fo) and 0.0440 for all 4189 data REM 172 parameters refined using 0 restraints END WGHT 0.0151 0.0000 REM Highest difference peak 1.006, deepest hole -1.128, 1-sigma level 0.212 Q1 1 0.7783 0.4351 0.8506 11.00000 0.05 1.01 Q2 1 1.0026 0.6620 0.8236 11.00000 0.05 0.89 Q3 1 0.7548 0.2783 0.7511 11.00000 0.05 0.83 Q4 1 0.8307 1.0747 1.0353 11.00000 0.05 0.79 Q5 1 1.2991 1.0135 0.6039 11.00000 0.05 0.78 Q6 1 0.6250 0.3024 0.7640 11.00000 0.05 0.77 Q7 1 0.8001 0.4405 0.7897 11.00000 0.05 0.77 Q8 1 0.5899 0.2680 0.6139 11.00000 0.05 0.73 Q9 1 0.6851 0.8950 0.5438 11.00000 0.05 0.72 Q10 1 0.9949 0.3279 0.6804 11.00000 0.05 0.72 Q11 1 0.8693 0.7952 0.3790 11.00000 0.05 0.71 Q12 1 1.5081 0.8174 0.6074 11.00000 0.05 0.71 Q13 1 1.0061 0.4801 0.8608 11.00000 0.05 0.71 Q14 1 0.8039 0.6636 0.9468 11.00000 0.05 0.71 Q15 1 0.7756 0.2190 0.6902 11.00000 0.05 0.71 ; _shelx_res_checksum 24960 _shelx_hkl_file ; 0 0 -3 532.749 245.936 1 0 0 3 335.405 322.608 5 0 0 4 5095.12 746.378 5 0 0 -4 5065.88 781.063 1 0 0 5 207.291 304.151 5 0 0 -5 116.290 275.091 1 0 0 -6 111750. 4095.84 1 0 0 6 114835. 3976.38 5 0 0 7 508.086 397.743 5 0 0 -7 1436.07 484.736 1 0 0 -8 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1 -3 6 -7 10448.6 1428.87 4 -3 6 -7 9968.34 1036.31 3 3 -6 7 10009.3 1501.51 5 -3 6 -8 21438.4 2072.88 4 3 -6 8 19024.7 2144.40 5 -3 6 -8 19553.1 1574.85 3 -3 6 -9 789.213 497.295 4 3 -6 9 1199.09 680.074 5 -3 6 -9 881.525 403.451 3 -3 6 -10 128306. 5290.90 4 -3 6 -10 131455. 4638.83 3 3 -6 10 133020. 5981.90 5 -3 6 -11 1704.84 710.943 4 3 -6 11 414.587 658.972 5 -3 6 -11 1512.84 724.955 3 -3 6 -12 1909.68 676.509 4 3 -6 12 2211.65 1062.72 5 -3 6 -12 2101.06 743.967 3 3 -6 13 17810.3 2463.88 5 -3 6 -13 13078.0 1830.37 4 -3 6 -13 13458.3 1750.78 3 -3 6 -14 17332.4 2181.00 3 -3 6 -14 16064.9 2065.50 4 3 -6 14 20938.8 2851.65 5 -3 6 -15 4077.58 1241.97 3 -3 6 -15 5293.74 1162.71 4 3 -6 15 6132.93 1721.68 5 -3 6 -16 469.682 376.823 3 3 -6 16 584.430 651.166 5 -3 6 -17 1653.58 912.511 3 3 -6 17 3038.52 1246.73 5 -3 6 -18 10992.5 1984.82 3 3 -6 18 12175.9 2551.19 5 -3 6 -19 8814.32 1962.58 3 -3 5 19 2212.20 1645.43 7 3 -5 -18 11812.8 2281.61 2 -3 5 18 9130.90 2304.67 5 -3 5 18 5461.87 1816.71 7 3 -5 -18 13220.5 2354.91 1 -3 5 17 967.136 888.829 5 -3 5 17-624.487 580.144 7 3 -5 -17 1439.42 897.680 2 3 -5 -17 1450.00 989.097 1 -3 5 16 5801.50 1613.21 5 3 -5 -16 6172.87 1494.88 2 -3 5 16 6044.64 1643.13 7 3 -5 -16 6916.38 1674.26 1 -3 5 15 7553.83 1745.97 5 3 -5 -15 8810.79 1807.27 2 -3 5 15 7955.90 1733.30 7 3 -5 -15 7085.20 1688.75 1 3 -5 -14 38930.7 3524.81 2 -3 5 14 39665.6 3777.45 5 -3 5 14 29307.0 3258.73 7 3 -5 -14 39095.5 3973.70 1 -3 5 13 2814.73 978.956 5 3 -5 -13 4248.09 1201.17 2 -3 5 13 2388.19 888.386 7 3 -5 -13 3220.16 1174.27 1 -3 5 12 8384.91 1601.14 5 3 -5 -12 6368.43 1379.89 2 -3 5 12 5870.84 1324.69 7 3 -5 -12 3759.51 1141.36 1 3 -5 -11 61768.4 4056.78 2 -3 5 11 62476.6 4134.28 7 -3 5 11 59497.2 3985.05 5 3 -5 -11 60560.5 4605.81 1 -3 5 10 2273.74 760.892 5 -3 5 10 3820.74 981.731 7 -3 5 10 3409.16 714.467 4 3 -5 -10 4377.00 1140.80 2 3 -5 -9 44069.6 3318.11 2 -3 5 9 47713.1 2676.04 4 -3 5 9 46587.7 3294.78 7 3 -5 -9 45976.9 3711.77 1 -3 5 9 42020.6 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1843.19 6 3 -5 -1 44568.6 2085.33 1 -3 5 1 46898.2 2557.01 4 3 -5 -1 44849.3 3154.24 2 -3 5 1 40909.5 2163.70 1 -3 5 1 42888.8 2561.62 7 -3 5 0 18033.5 1608.21 4 3 -5 0 17288.8 2029.96 2 3 -5 0 15378.1 1186.75 1 3 -5 0 17345.1 1248.31 6 -3 5 0 14194.5 1486.61 7 -3 5 -1 24146.8 1871.32 4 -3 5 -1 21715.9 1843.50 7 3 -5 1 22845.1 2365.62 2 3 -5 1 24209.4 1496.99 1 -3 5 -1 21921.5 789.950 3 3 -5 1 24438.2 1538.73 6 -3 5 -2 79629.7 3406.56 4 3 -5 2 73612.4 4248.01 2 3 -5 2 74266.0 2690.52 1 -3 5 -2 74326.8 1690.03 3 -3 5 -2 77843.8 3554.48 7 3 -5 2 75362.1 2785.74 6 -3 5 -3 4171.70 849.842 4 -3 5 -3 4151.09 461.861 3 3 -5 3 4248.23 1010.19 2 3 -5 3 3891.74 686.527 1 -3 5 -4 880.182 422.540 4 3 -5 4 2006.95 793.534 2 3 -5 4 918.550 390.728 1 -3 5 -4 1208.94 274.821 3 3 -5 5 2688.71 672.280 1 -3 5 -5 2740.06 689.614 4 3 -5 5 2505.60 843.625 2 -3 5 -5 2722.08 486.470 3 -3 5 -6 136306. 4782.23 4 3 -5 6 129119. 5017.92 5 -3 5 -6 140383. 3730.41 3 -3 5 -7 25909.4 2132.03 4 -3 5 -7 26900.1 1807.44 3 3 -5 7 25106.9 2287.38 5 -3 5 -8 3069.63 753.816 4 3 -5 8 2084.17 707.635 5 -3 5 -8 3286.13 727.527 3 3 -5 9 94046.8 4655.46 5 -3 5 -9 86762.0 3810.80 3 -3 5 -9 88330.8 4148.07 4 -3 5 -10 6651.00 1159.22 4 3 -5 10 7143.36 1373.09 5 -3 5 -10 4244.11 1041.23 3 -3 5 -11 50214.8 3265.84 4 -3 5 -11 46950.0 3189.19 3 3 -5 11 52300.7 3805.61 5 -3 5 -12 115849. 5097.06 4 3 -5 12 125360. 6041.08 5 -3 5 -13 14378.8 1829.44 4 -3 5 -13 13670.7 1884.18 3 3 -5 13 19795.9 2472.82 5 -3 5 -14 13669.0 1808.96 4 -3 5 -14 13537.5 1868.73 3 3 -5 14 16367.7 2501.18 5 -3 5 -15 5497.49 1223.47 4 -3 5 -15 6532.25 1371.42 3 3 -5 15 8360.01 1816.58 5 -3 5 -16 11668.0 1663.76 4 -3 5 -16 9506.91 1671.90 3 3 -5 16 12946.7 2379.70 5 -3 5 -17-763.302 724.340 3 3 -5 17 855.363 763.708 5 3 -5 18 5820.57 1697.40 5 -3 5 -18 4768.72 1324.15 3 -3 5 -19 9531.09 1915.53 3 3 -5 19 6398.13 1988.19 5 -3 5 -20 17963.8 2500.51 3 3 -4 -20 766.753 775.188 1 -3 4 20-396.354 564.734 7 -3 4 19 31170.1 3774.15 7 3 -4 -19 25946.6 3335.97 1 -3 4 19 29994.8 4036.66 5 -3 4 18 2228.91 1145.41 5 -3 4 18 3146.73 1263.84 7 3 -4 -18 2859.65 1238.61 1 -3 4 17 9056.24 2137.10 5 3 -4 -17 12793.8 2305.88 2 -3 4 17 11726.5 2235.72 7 3 -4 -17 17318.9 2650.10 1 -3 4 16 11345.8 2200.04 5 3 -4 -16 10220.4 1945.78 2 -3 4 16 9236.72 1865.93 7 3 -4 -16 12272.6 2107.26 1 -3 4 15-949.117 682.935 5 3 -4 -15-174.712 681.726 2 -3 4 15-49.4647 233.811 7 3 -4 -15 606.113 717.516 1 -3 4 14 7299.56 1551.15 5 3 -4 -14 12642.8 2056.64 2 -3 4 14 7983.07 1642.18 7 3 -4 -14 7126.43 1197.56 3 3 -4 -14 8744.36 1793.33 1 3 -4 -13 16081.4 2095.33 2 -3 4 13 15636.3 2092.42 7 3 -4 -13 14743.7 2196.22 1 -3 4 13 14495.3 2069.52 5 3 -4 -13 9191.49 1391.17 3 -3 4 12 529.228 494.333 5 3 -4 -12 354.512 436.658 1 3 -4 -12-504.313 582.484 2 -3 4 12 185.442 364.232 7 3 -4 -12 340.124 312.365 3 -3 4 11 523.216 448.856 5 3 -4 -11-353.014 363.697 2 -3 4 11-95.1120 339.137 7 3 -4 -11 551.567 535.333 1 3 -4 -11-75.8623 188.277 3 3 -4 -10 58176.8 3645.96 2 -3 4 10 53672.8 2627.42 4 -3 4 10 57748.1 3485.94 7 3 -4 -10 59011.6 2541.85 3 -3 4 10 54381.8 3554.04 5 3 -4 -10 65802.6 4261.07 1 3 -4 -9 146035. 5627.05 2 -3 4 9 153688. 4246.13 4 3 -4 -9 151068. 3567.49 3 -3 4 9 157164. 5427.79 7 -3 4 9 153250. 5730.09 5 3 -4 -8 160058. 5766.19 2 -3 4 8 159034. 4262.78 4 -3 4 8 167449. 5338.82 7 3 -4 -8 162177. 3242.27 3 -3 4 8 155545. 5647.04 5 3 -4 -8 170476. 6383.38 1 3 -4 -7 81678.6 1953.45 3 3 -4 -7 83410.2 4087.55 2 -3 4 7 79564.8 3005.71 4 -3 4 7 81994.9 3533.15 7 -3 4 7 85723.7 4083.73 5 3 -4 -7 85530.5 4358.31 1 3 -4 -6 10333.1 1443.44 2 -3 4 6 9933.14 1071.95 4 -3 4 6 9494.72 1161.49 7 3 -4 -6 9281.64 548.621 3 3 -4 -6 10501.4 1547.30 1 3 -4 -5 57.1148 389.823 1 -3 4 5-141.943 274.835 7 -3 4 5 143.155 264.037 4 3 -4 -5 136.163 344.074 2 3 -4 -5 17.0461 46.6565 3 3 -4 -4 30532.7 2373.87 2 -3 4 4 30372.0 1867.83 4 -3 4 4 30301.7 1813.15 1 -3 4 4 31601.2 1930.92 7 -3 4 4 31254.9 1834.31 6 3 -4 -4 31665.0 2120.96 1 3 -4 -3 29076.4 1834.06 1 3 -4 -3 23542.9 2083.40 2 -3 4 3 27869.5 1787.31 4 -3 4 3 24425.2 1495.16 1 -3 4 3 24974.9 1566.36 6 3 -4 -3 23997.9 1542.62 6 -3 4 3 27020.4 1764.62 7 3 -4 -2 92973.3 4125.18 2 -3 4 2 95796.6 3337.07 4 -3 4 2 92636.4 2708.46 1 -3 4 2 91658.6 3172.82 7 3 -4 -2 87527.8 2949.50 6 -3 4 1 2508.60 533.221 7 3 -4 -1 2809.35 412.051 1 -3 4 1 2260.15 387.711 1 -3 4 1 2570.78 568.632 4 3 -4 -1 2007.83 718.637 2 3 -4 -1 2455.32 491.592 6 -3 4 0 354.330 258.649 4 3 -4 0-186.646 146.648 1 -3 4 0 44.9396 188.677 7 3 -4 0-31.4118 531.979 2 3 -4 0-94.3240 117.030 6 -3 4 -1 245718. 5529.79 4 3 -4 1 230018. 6714.98 2 3 -4 1 216792. 3003.55 1 -3 4 -1 228713. 5086.18 7 -3 4 -1 235094. 2681.75 3 3 -4 1 225893. 4910.51 6 -3 4 -2 51970.5 2595.95 4 3 -4 2 48039.4 3147.10 2 3 -4 2 44990.7 1513.38 1 -3 4 -3 48717.5 2581.01 4 3 -4 3 53411.5 3349.73 2 3 -4 3 46656.6 1766.68 1 3 -4 3 52835.3 1585.58 1 -3 4 -4 56729.1 2849.90 4 3 -4 4 57098.9 3511.89 2 3 -4 4 54093.0 2934.05 5 3 -4 4 65120.9 2129.90 1 -3 4 -5 19099.6 1719.44 4 3 -4 5 19220.2 1815.16 5 3 -4 5 22953.5 1515.32 1 -3 4 -6 71240.5 3383.20 4 3 -4 6 70298.1 3504.52 5 3 -4 6 79608.1 3245.50 1 -3 4 -7 1922.00 602.953 4 3 -4 7 1345.34 642.300 5 -3 4 -8 122.910 260.868 4 3 -4 8 1100.16 500.786 5 -3 4 -9 1422.03 523.676 4 3 -4 9 290.597 476.555 5 -3 4 -10 43924.4 2973.30 4 3 -4 10 45917.1 3302.37 5 -3 4 -11 118200. 5065.71 4 3 -4 11 133623. 5835.09 5 -3 4 -12 92957.6 4599.20 4 3 -4 12 113393. 5652.94 5 -3 4 -13 37657.0 2988.88 4 3 -4 13 60628.2 4308.73 5 -3 4 -14 1413.72 588.150 4 3 -4 14 2940.46 1218.01 5 -3 4 -15 7490.48 1348.77 4 3 -4 15 7174.36 1696.91 5 -3 4 -16-162.227 482.012 4 3 -4 16-853.273 732.536 5 -3 4 -17 785.034 555.512 3 3 -4 17-515.100 776.338 5 -3 4 -18 30754.7 3120.40 3 3 -4 18 23554.3 3527.78 5 3 -4 19 881.008 778.344 5 -3 4 -19-289.389 609.208 3 3 -4 20 2710.29 1271.52 5 -3 4 -20 1182.71 932.530 3 -3 3 21 5254.24 1579.85 7 -3 3 20 6074.14 1884.97 5 -3 3 20 2859.25 1199.76 7 3 -3 -20 5061.54 1509.70 1 -3 3 19 6133.93 1878.63 5 -3 3 19 2909.86 1185.51 7 3 -3 -19 3595.22 1177.16 1 3 -3 -19 4699.64 1120.57 3 -3 3 18 28208.7 3313.93 7 3 -3 -18 26622.2 2678.37 3 3 -3 -18 29377.0 3441.84 1 -3 3 18 27489.8 3753.39 5 -3 3 17 28766.4 3300.39 7 3 -3 -17 24542.5 2507.17 3 3 -3 -17 31764.2 3335.02 1 -3 3 17 27113.1 3640.97 5 3 -3 -16 76302.7 5264.77 2 -3 3 16 71481.7 5067.52 7 3 -3 -16 64345.4 4014.25 3 3 -3 -16 80187.7 5209.55 1 -3 3 16 75152.5 5741.67 5 3 -3 -15 30038.9 3192.07 2 -3 3 15 24506.7 2812.07 7 3 -3 -15 31693.7 3137.14 1 -3 3 15 34823.6 3678.93 5 3 -3 -14 43268.8 3596.12 2 -3 3 14 35000.2 3171.21 7 3 -3 -14 44429.7 3694.96 1 -3 3 14 44516.8 3857.63 5 3 -3 -13 15921.9 2075.38 2 3 -3 -13 18773.5 2294.65 1 -3 3 13 16333.6 2196.30 5 3 -3 -13 12981.6 1552.67 3 -3 3 13 13902.1 1853.51 7 -3 3 12 5695.71 1215.93 5 3 -3 -12 5618.48 1163.12 2 -3 3 12 6399.56 1219.89 7 3 -3 -12 7278.59 1375.58 1 3 -3 -12 5069.60 877.876 3 3 -3 -11 20970.0 2207.37 2 -3 3 11 13921.5 1152.09 4 -3 3 11 17643.0 1875.27 7 3 -3 -11 18102.2 1530.17 3 3 -3 -11 17028.3 2077.77 1 -3 3 11 17883.0 2063.42 5 -3 3 10 2323.18 701.726 5 -3 3 10 1892.73 402.775 4 3 -3 -10 3193.68 902.279 2 -3 3 10 2009.82 632.127 7 3 -3 -10 3789.77 971.686 1 3 -3 -10 2595.32 621.963 3 3 -3 -9 107018. 4596.06 2 -3 3 9 97675.6 2973.60 4 -3 3 9 103847. 4020.58 7 -3 3 9 96688.6 4375.82 5 3 -3 -9 107292. 3045.34 3 3 -3 -9 89456.3 4413.92 1 3 -3 -8 10158.7 1391.52 2 -3 3 8 11070.5 986.696 4 3 -3 -8 12682.6 946.039 3 -3 3 8 11766.4 1283.24 7 3 -3 -8 8560.27 1296.25 1 -3 3 8 8890.43 1272.74 5 3 -3 -7 9738.99 1354.65 2 -3 3 7 9091.31 870.158 4 3 -3 -7 9081.21 733.151 3 -3 3 7 9349.43 1045.71 7 3 -3 -7 7616.07 1259.87 1 -3 3 7 9654.11 1277.69 5 3 -3 -6 59101.9 3173.27 2 -3 3 6 57415.1 2258.29 4 3 -3 -6 56366.7 1615.35 3 -3 3 6 58638.8 2397.68 7 -3 3 5 32635.8 1890.78 1 3 -3 -5 31289.0 2258.85 2 -3 3 5 28894.2 1605.32 4 3 -3 -5 33102.0 1660.12 7 3 -3 -5 31363.2 1075.87 3 -3 3 5 31584.6 1643.02 7 3 -3 -5 32601.8 2070.63 1 -3 3 4 1908.17 406.365 4 3 -3 -4 1917.13 272.234 3 3 -3 -4 2157.08 662.786 2 -3 3 4 2448.98 463.085 1 3 -3 -4 1916.70 369.347 7 -3 3 4 1731.63 359.296 7 3 -3 -4 1945.36 495.201 6 3 -3 -4 1939.31 508.179 1 -3 3 3 152942. 3062.19 1 3 -3 -3 148589. 4717.82 2 -3 3 3 144245. 3673.33 4 -3 3 3 140810. 3099.52 7 3 -3 -3 150509. 3135.66 7 3 -3 -3 150750. 4180.27 6 -3 3 3 151784. 1803.93 3 3 -3 -3 158801. 3207.46 1 3 -3 -2 81341.4 3472.88 2 -3 3 2 87386.8 2947.38 4 -3 3 2 83133.0 1834.63 1 3 -3 -2 86907.7 2337.43 7 -3 3 2 84468.0 2302.86 7 -3 3 2 85831.3 3043.85 6 3 -3 -2 88500.7 3169.83 6 -3 3 2 83180.7 1313.35 3 3 -3 -2 91159.9 1833.28 1 3 -3 -1 56293.0 2928.25 2 -3 3 1 55056.0 2398.92 4 3 -3 -1 54543.7 1887.90 7 -3 3 1 56121.6 1902.76 7 -3 3 1 57259.2 1276.80 3 3 -3 -1 56938.3 2554.55 6 3 -3 0 63171.0 3182.73 2 -3 3 0 60297.3 2599.97 4 3 -3 0 61738.5 2120.55 7 3 -3 0 61884.8 2674.53 6 3 -3 1 2606.85 458.744 7 -3 3 -1 2315.54 530.074 4 3 -3 1 2885.60 594.807 6 3 -3 1 2126.56 683.839 2 -3 3 -2 210596. 5166.52 4 3 -3 2 210518. 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1 -4 6 15 94330.8 6358.09 5 -4 6 14-1013.17 747.069 5 4 -6 -14-357.031 562.632 2 4 -6 -14 4.72118 569.655 1 -4 6 13 9166.03 1834.24 5 4 -6 -13 8053.13 1721.56 2 -4 6 13 8914.36 1690.25 7 4 -6 -13 9713.39 1839.62 1 -4 6 12 1923.80 949.362 5 4 -6 -12 1364.01 916.168 2 -4 6 12 2002.51 845.077 7 4 -6 -12 518.959 725.820 1 -4 6 11 1756.31 843.586 5 -4 6 11 1939.38 667.123 4 -4 6 11 2924.04 1020.61 7 4 -6 -11 1642.68 947.821 2 4 -6 -11 2286.21 895.674 1 -4 6 10 1107.84 571.014 5 -4 6 10 1229.49 613.538 4 -4 6 10 949.370 599.737 7 4 -6 -10 2762.04 1060.08 2 4 -6 -10 538.881 427.239 1 4 -6 -9 50657.2 3924.27 2 -4 6 9 44523.4 2873.40 4 -4 6 9 43955.1 3275.15 7 -4 6 9 42784.3 3548.51 5 4 -6 -9 55225.3 4111.88 1 4 -6 -8 5082.88 1221.77 1 -4 6 8 3642.97 1012.95 5 -4 6 8 3084.83 770.192 4 -4 6 8 2774.12 791.015 7 4 -6 -8 3756.09 1124.86 2 4 -6 -7 5058.28 1151.19 1 -4 6 7 6652.59 1113.66 4 4 -6 -7 6878.82 1456.61 2 -4 6 7 5285.14 1043.33 7 4 -6 -6 49339.2 3754.56 2 -4 6 6 48791.0 2927.21 4 -4 6 6 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1179.42 4 5 -5 -12 10130.3 1786.62 2 5 -5 -11 24554.6 2811.97 2 -5 5 11 20464.2 1810.46 4 -5 5 11 20982.7 2645.99 5 -5 5 10 1765.64 807.833 5 -5 5 10 2671.57 675.370 4 5 -5 -10 2728.58 965.951 2 5 -5 -9 16763.1 2218.20 2 -5 5 9 18545.6 1661.78 4 -5 5 9 19565.2 2432.90 5 5 -5 -8 32814.2 3106.49 2 -5 5 8 27777.1 2102.78 4 -5 5 8 30570.7 2038.99 7 5 -5 -7 49552.0 3759.04 2 -5 5 7 50616.4 2838.54 4 -5 5 7 52617.6 2527.95 7 -5 5 6 1209.59 495.827 4 5 -5 -6 1852.88 844.401 2 -5 5 6 2006.22 465.766 7 5 -5 -5 13423.8 1924.51 2 -5 5 5 13268.9 1473.68 4 -5 5 5 13075.4 1183.74 7 5 -5 -5 11142.6 1538.61 6 5 -5 -4 31668.5 2855.98 2 -5 5 4 28231.4 2190.63 4 -5 5 4 31715.3 1780.80 7 5 -5 -4 33119.5 2554.95 6 -5 5 3 8943.58 1240.48 4 5 -5 -3 10655.6 1641.13 2 5 -5 -3 7122.71 1211.55 6 5 -5 -2 35691.4 3043.20 2 -5 5 2 36582.7 2532.64 4 5 -5 -2 39239.8 2797.99 6 5 -5 -1 18840.6 2255.95 2 -5 5 1 19246.8 1894.37 4 5 -5 -1 20454.9 2041.04 6 5 -5 0 55453.5 3847.46 2 -5 5 0 57111.0 3285.16 4 -5 5 0 54062.6 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0.00 0 TITL ew_nor_120 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 7.392964 7.959731 17.605970 97.2971 94.3058 117.2892 ZERR 3.00 0.000352 0.000384 0.000841 0.0040 0.0039 0.0048 LATT 1 SFAC C H N O Sn I UNIT 30.00 30.00 6.00 6.00 3.00 12.00 TREF HKLF 4 END ; _shelx_hkl_checksum 80294 # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ # END of CIF