data_1 _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H13 Cu N5 O2 S' _chemical_formula_weight 378.89 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' 'Cu' 'Cu' 0.3201 1.2651 '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _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, -y, -z' _cell_length_a 7.0645(10) _cell_length_b 10.6425(14) _cell_length_c 11.4005(16) _cell_angle_alpha 69.749(2) _cell_angle_beta 75.837(2) _cell_angle_gamma 85.187(2) _cell_volume 779.71(19) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 1588 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 24.7 _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.614 _exptl_crystal_F_000 386 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.270 _exptl_crystal_size_min 0.270 _exptl_absorpt_coefficient_mu 1.550 _shelx_estimated_absorpt_T_min 0.653 _shelx_estimated_absorpt_T_max 0.680 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6391 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_special_details ? _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'SMART CCD area-detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 4179 _diffrn_reflns_av_unetI/netI 0.0400 _diffrn_reflns_av_R_equivalents 0.0166 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.957 _diffrn_reflns_theta_max 25.492 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measured_fraction_theta_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_point_group_measured_fraction_full 0.993 _reflns_number_total 2885 _reflns_number_gt 2353 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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 SMART _computing_cell_refinement SMART _computing_data_reduction SAINT _computing_structure_solution SHELXS-97 _computing_structure_refinement SHELXL-97 _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.0524P)^2^+1.0045P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 2885 _refine_ls_number_parameters 212 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0625 _refine_ls_R_factor_gt 0.0474 _refine_ls_wR_factor_ref 0.1194 _refine_ls_wR_factor_gt 0.1105 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.032 _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 Cu1 Cu 0.23688(7) 0.35735(5) 0.38419(5) 0.04142(18) Uani 1 1 d D . . . . H2 H 0.657(3) 0.396(4) 0.3305(18) 0.062 Uiso 1 1 d D U . . . N1 N 0.2546(4) 0.1792(3) 0.5249(3) 0.0427(8) Uani 1 1 d . . . . . N2 N 0.2934(5) 0.4122(4) 0.6166(4) 0.0593(10) Uani 1 1 d . . . . . N3 N 0.2505(5) 0.4514(3) 0.5002(3) 0.0420(8) Uani 1 1 d . . . . . N4 N 0.1785(5) 0.5442(3) 0.2711(3) 0.0430(8) Uani 1 1 d . . . . . N5 N 0.2097(6) 0.2753(4) 0.2592(4) 0.0618(10) Uani 1 1 d . . . . . O1 O 0.2225(6) 0.6691(3) 0.5087(4) 0.0745(10) Uani 1 1 d . . . . . O2 O 0.5758(4) 0.3807(3) 0.2914(3) 0.0496(7) Uani 1 1 d D . . . . S1 S 0.3011(3) 0.15490(15) 0.07273(14) 0.0816(5) Uani 1 1 d . . . . . C1 C 0.2278(6) 0.0626(4) 0.5100(5) 0.0531(11) Uani 1 1 d . . . . . H1 H 0.189033 0.065528 0.436822 0.064 Uiso 1 1 calc R U . . . C2 C 0.2543(7) -0.0605(4) 0.5966(5) 0.0621(13) Uani 1 1 d . . . . . H2A H 0.233283 -0.138427 0.582146 0.075 Uiso 1 1 calc R U . . . C3 C 0.3121(7) -0.0670(5) 0.7046(5) 0.0654(13) Uani 1 1 d . . . . . H3 H 0.334107 -0.149189 0.763937 0.079 Uiso 1 1 calc R U . . . C4 C 0.3370(7) 0.0505(5) 0.7234(5) 0.0591(12) Uani 1 1 d . . . . . H4 H 0.375832 0.048248 0.796336 0.071 Uiso 1 1 calc R U . . . C5 C 0.3047(6) 0.1723(4) 0.6347(4) 0.0463(10) Uani 1 1 d . . . . . C6 C 0.3220(6) 0.2931(5) 0.6705(5) 0.0600(12) Uani 1 1 d . . . . . H6 H 0.361304 0.274432 0.746972 0.072 Uiso 1 1 calc R U . . . C7 C 0.2243(6) 0.5913(5) 0.4552(5) 0.0559(12) Uani 1 1 d . . . . . C8 C 0.1909(5) 0.6413(4) 0.3178(4) 0.0442(9) Uani 1 1 d . . . . . C9 C 0.1723(7) 0.7740(5) 0.2491(5) 0.0570(12) Uani 1 1 d . . . . . H9 H 0.183268 0.839876 0.283450 0.068 Uiso 1 1 calc R U . . . C10 C 0.1371(7) 0.8081(5) 0.1280(5) 0.0671(14) Uani 1 1 d . . . . . H10 H 0.125108 0.897519 0.079253 0.080 Uiso 1 1 calc R U . . . C11 C 0.1200(7) 0.7090(5) 0.0805(5) 0.0655(13) Uani 1 1 d . . . . . H11 H 0.093080 0.729756 0.000010 0.079 Uiso 1 1 calc R U . . . C12 C 0.1432(6) 0.5780(5) 0.1538(4) 0.0533(11) Uani 1 1 d . . . . . H12 H 0.133979 0.510623 0.120938 0.064 Uiso 1 1 calc R U . . . C13 C 0.6491(8) 0.4538(6) 0.1615(5) 0.0706(14) Uani 1 1 d D . . . . H13A H 0.585415 0.425282 0.109613 0.106 Uiso 1 1 calc R U . . . H13B H 0.787086 0.438725 0.138647 0.106 Uiso 1 1 calc R U . . . H13C H 0.625205 0.547462 0.147115 0.106 Uiso 1 1 calc R U . . . C14 C 0.2471(6) 0.2262(4) 0.1805(4) 0.0493(10) Uani 1 1 d . . . . . 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 Cu1 0.0477(3) 0.0381(3) 0.0446(3) -0.0202(2) -0.0123(2) -0.0007(2) N1 0.0381(18) 0.0319(17) 0.054(2) -0.0136(15) -0.0051(15) -0.0019(13) N2 0.053(2) 0.067(3) 0.061(3) -0.026(2) -0.0107(19) -0.0030(19) N3 0.0428(18) 0.051(2) 0.0373(18) -0.0220(16) -0.0084(15) -0.0012(15) N4 0.0415(18) 0.047(2) 0.0397(19) -0.0147(16) -0.0088(15) 0.0004(15) N5 0.076(3) 0.056(2) 0.069(3) -0.032(2) -0.027(2) -0.006(2) O1 0.095(3) 0.058(2) 0.084(3) -0.037(2) -0.028(2) 0.0080(18) O2 0.0483(16) 0.0597(18) 0.0470(17) -0.0242(15) -0.0123(13) -0.0026(14) S1 0.1242(13) 0.0767(10) 0.0641(8) -0.0396(7) -0.0401(8) 0.0149(9) C1 0.055(3) 0.044(2) 0.065(3) -0.023(2) -0.014(2) -0.004(2) C2 0.068(3) 0.035(2) 0.078(3) -0.017(2) -0.007(3) -0.007(2) C3 0.068(3) 0.044(3) 0.070(3) -0.005(2) -0.012(3) 0.004(2) C4 0.061(3) 0.055(3) 0.059(3) -0.016(2) -0.016(2) 0.006(2) C5 0.038(2) 0.044(2) 0.057(3) -0.021(2) -0.0046(19) -0.0012(17) C6 0.046(3) 0.052(3) 0.071(3) -0.012(2) -0.006(2) 0.004(2) C7 0.038(2) 0.069(3) 0.075(3) -0.051(3) 0.002(2) -0.004(2) C8 0.035(2) 0.049(2) 0.050(2) -0.022(2) -0.0063(18) 0.0026(17) C9 0.053(3) 0.051(3) 0.068(3) -0.024(2) -0.010(2) 0.001(2) C10 0.064(3) 0.054(3) 0.067(3) -0.006(3) -0.008(3) 0.008(2) C11 0.068(3) 0.072(3) 0.048(3) -0.010(3) -0.016(2) 0.012(3) C12 0.055(3) 0.062(3) 0.047(3) -0.023(2) -0.014(2) 0.006(2) C13 0.065(3) 0.091(4) 0.054(3) -0.028(3) 0.000(2) -0.018(3) C14 0.060(3) 0.038(2) 0.055(3) -0.015(2) -0.026(2) -0.0034(19) _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 Cu1 N3 1.938(3) . ? Cu1 N5 1.964(4) . ? Cu1 N1 2.033(3) . ? Cu1 N4 2.033(3) . ? Cu1 O2 2.365(3) . ? N1 C1 1.344(5) . ? N1 C5 1.359(5) . ? N2 C6 1.227(6) . ? N2 N3 1.348(5) . ? N3 C7 1.408(6) . ? N4 C8 1.333(5) . ? N4 C12 1.340(5) . ? N5 C14 1.153(6) . ? O1 C7 1.184(5) . ? O2 C13 1.401(5) . ? O2 H2 0.860(9) . ? S1 C14 1.613(5) . ? C1 C2 1.371(6) . ? C1 H1 0.9300 . ? C2 C3 1.367(7) . ? C2 H2A 0.9300 . ? C3 C4 1.372(7) . ? C3 H3 0.9300 . ? C4 C5 1.382(6) . ? C4 H4 0.9300 . ? C5 C6 1.500(6) . ? C6 H6 0.9300 . ? C7 C8 1.541(6) . ? C8 C9 1.371(6) . ? C9 C10 1.381(7) . ? C9 H9 0.9300 . ? C10 C11 1.367(7) . ? C10 H10 0.9300 . ? C11 C12 1.375(6) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 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 N3 Cu1 N5 174.99(16) . . ? N3 Cu1 N1 90.05(14) . . ? N5 Cu1 N1 94.32(15) . . ? N3 Cu1 N4 82.31(14) . . ? N5 Cu1 N4 93.00(15) . . ? N1 Cu1 N4 168.66(13) . . ? N3 Cu1 O2 92.76(12) . . ? N5 Cu1 O2 89.22(14) . . ? N1 Cu1 O2 96.05(11) . . ? N4 Cu1 O2 92.69(12) . . ? C1 N1 C5 117.0(4) . . ? C1 N1 Cu1 121.3(3) . . ? C5 N1 Cu1 121.7(3) . . ? C6 N2 N3 119.2(4) . . ? N2 N3 C7 110.2(3) . . ? N2 N3 Cu1 133.1(3) . . ? C7 N3 Cu1 116.6(3) . . ? C8 N4 C12 118.6(4) . . ? C8 N4 Cu1 114.8(3) . . ? C12 N4 Cu1 126.5(3) . . ? C14 N5 Cu1 161.7(4) . . ? C13 O2 Cu1 122.0(3) . . ? C13 O2 H2 104.8(15) . . ? Cu1 O2 H2 121.8(16) . . ? N1 C1 C2 123.8(4) . . ? N1 C1 H1 118.1 . . ? C2 C1 H1 118.1 . . ? C3 C2 C1 119.1(4) . . ? C3 C2 H2A 120.5 . . ? C1 C2 H2A 120.5 . . ? C2 C3 C4 118.4(5) . . ? C2 C3 H3 120.8 . . ? C4 C3 H3 120.8 . . ? C3 C4 C5 120.5(5) . . ? C3 C4 H4 119.7 . . ? C5 C4 H4 119.7 . . ? N1 C5 C4 121.2(4) . . ? N1 C5 C6 123.2(4) . . ? C4 C5 C6 115.6(4) . . ? N2 C6 C5 131.2(5) . . ? N2 C6 H6 114.4 . . ? C5 C6 H6 114.4 . . ? O1 C7 N3 128.9(5) . . ? O1 C7 C8 119.4(5) . . ? N3 C7 C8 111.7(3) . . ? N4 C8 C9 122.3(4) . . ? N4 C8 C7 114.4(4) . . ? C9 C8 C7 123.4(4) . . ? C8 C9 C10 118.8(5) . . ? C8 C9 H9 120.6 . . ? C10 C9 H9 120.6 . . ? C11 C10 C9 119.3(5) . . ? C11 C10 H10 120.4 . . ? C9 C10 H10 120.4 . . ? C10 C11 C12 118.9(5) . . ? C10 C11 H11 120.6 . . ? C12 C11 H11 120.6 . . ? N4 C12 C11 122.2(4) . . ? N4 C12 H12 118.9 . . ? C11 C12 H12 118.9 . . ? O2 C13 H13A 109.5 . . ? O2 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? O2 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N5 C14 S1 178.8(4) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O2 H2 N2 0.860(9) 2.40(3) 3.038(5) 132(3) 2_666 yes O2 H2 O1 0.860(9) 2.087(17) 2.852(5) 148(3) 2_666 yes _refine_diff_density_max 1.074 _refine_diff_density_min -0.320 _refine_diff_density_rms 0.072 _shelx_res_file ; TITL 20171219d_0m_a.res in P-1 20171219d_0m.res created by SHELXL-2018/3 at 13:01:27 on 20-Mar-2022 CELL 0.71073 7.0645 10.6425 11.4005 69.749 75.837 85.187 ZERR 2 0.001 0.0014 0.0016 0.002 0.002 0.002 LATT 1 SFAC C H Cu N O S UNIT 28 26 2 10 4 2 OMIT -3.00 51.00 L.S. 8 ACTA BOND $H FMAP 2 PLAN 20 LIST 4 DANG 2.978025 0.02 Cu1 H2 DANG 1.864265 0.02 C13 H2 DFIX 0.85 0.01 O2 H2 size 0.30 0.27 0.27 EQIV $1 -x+1, -y+1, -z+1 HTAB O2 N2_$1 HTAB O2 O1_$1 TEMP 25 WGHT 0.052400 1.004500 FVAR 0.52616 CU1 3 0.236883 0.357351 0.384187 11.00000 0.04766 0.03812 = 0.04463 -0.02023 -0.01230 -0.00073 H2 2 0.656638 0.395725 0.330480 11.00000 -1.50000 N1 4 0.254595 0.179233 0.524851 11.00000 0.03814 0.03192 = 0.05449 -0.01355 -0.00510 -0.00194 N2 4 0.293396 0.412236 0.616559 11.00000 0.05282 0.06702 = 0.06066 -0.02552 -0.01071 -0.00298 N3 4 0.250488 0.451444 0.500216 11.00000 0.04278 0.05147 = 0.03735 -0.02199 -0.00844 -0.00118 N4 4 0.178536 0.544224 0.271090 11.00000 0.04146 0.04748 = 0.03974 -0.01468 -0.00879 0.00044 N5 4 0.209668 0.275255 0.259164 11.00000 0.07595 0.05586 = 0.06937 -0.03246 -0.02683 -0.00571 O1 5 0.222527 0.669089 0.508698 11.00000 0.09540 0.05786 = 0.08372 -0.03729 -0.02786 0.00803 O2 5 0.575796 0.380667 0.291392 11.00000 0.04831 0.05968 = 0.04705 -0.02422 -0.01231 -0.00259 S1 6 0.301088 0.154896 0.072729 11.00000 0.12416 0.07671 = 0.06409 -0.03956 -0.04007 0.01488 C1 1 0.227796 0.062600 0.510028 11.00000 0.05463 0.04448 = 0.06469 -0.02283 -0.01395 -0.00399 AFIX 43 H1 2 0.189033 0.065528 0.436822 11.00000 -1.20000 AFIX 0 C2 1 0.254325 -0.060498 0.596648 11.00000 0.06807 0.03467 = 0.07791 -0.01690 -0.00723 -0.00670 AFIX 43 H2A 2 0.233283 -0.138427 0.582146 11.00000 -1.20000 AFIX 0 C3 1 0.312143 -0.067043 0.704629 11.00000 0.06800 0.04414 = 0.06986 -0.00516 -0.01194 0.00421 AFIX 43 H3 2 0.334107 -0.149189 0.763937 11.00000 -1.20000 AFIX 0 C4 1 0.336969 0.050518 0.723359 11.00000 0.06097 0.05486 = 0.05902 -0.01585 -0.01633 0.00552 AFIX 43 H4 2 0.375832 0.048248 0.796336 11.00000 -1.20000 AFIX 0 C5 1 0.304714 0.172268 0.634702 11.00000 0.03809 0.04399 = 0.05697 -0.02112 -0.00462 -0.00124 C6 1 0.322033 0.293081 0.670544 11.00000 0.04572 0.05211 = 0.07064 -0.01224 -0.00609 0.00385 AFIX 43 H6 2 0.361304 0.274432 0.746972 11.00000 -1.20000 AFIX 0 C7 1 0.224284 0.591268 0.455202 11.00000 0.03836 0.06874 = 0.07460 -0.05105 0.00203 -0.00370 C8 1 0.190881 0.641301 0.317820 11.00000 0.03517 0.04947 = 0.05007 -0.02241 -0.00632 0.00265 C9 1 0.172318 0.773990 0.249108 11.00000 0.05289 0.05113 = 0.06793 -0.02391 -0.01025 0.00119 AFIX 43 H9 2 0.183268 0.839876 0.283450 11.00000 -1.20000 AFIX 0 C10 1 0.137073 0.808104 0.127996 11.00000 0.06383 0.05355 = 0.06723 -0.00637 -0.00808 0.00761 AFIX 43 H10 2 0.125108 0.897519 0.079253 11.00000 -1.20000 AFIX 0 C11 1 0.119952 0.708960 0.080512 11.00000 0.06769 0.07237 = 0.04778 -0.01006 -0.01647 0.01189 AFIX 43 H11 2 0.093080 0.729756 0.000010 11.00000 -1.20000 AFIX 0 C12 1 0.143155 0.577997 0.153839 11.00000 0.05472 0.06185 = 0.04714 -0.02262 -0.01448 0.00613 AFIX 43 H12 2 0.133979 0.510623 0.120938 11.00000 -1.20000 AFIX 0 C13 1 0.649145 0.453785 0.161472 11.00000 0.06546 0.09090 = 0.05379 -0.02754 -0.00031 -0.01803 AFIX 137 H13A 2 0.585415 0.425282 0.109613 11.00000 -1.50000 H13B 2 0.787086 0.438725 0.138647 11.00000 -1.50000 H13C 2 0.625205 0.547462 0.147115 11.00000 -1.50000 AFIX 0 C14 1 0.247126 0.226223 0.180536 11.00000 0.06041 0.03848 = 0.05547 -0.01454 -0.02568 -0.00341 HKLF 4 REM 20171219d_0m_a.res in P-1 REM wR2 = 0.1194, GooF = S = 1.030, Restrained GooF = 1.032 for all data REM R1 = 0.0474 for 2353 Fo > 4sig(Fo) and 0.0625 for all 2885 data REM 212 parameters refined using 3 restraints END WGHT 0.0524 1.0009 REM Highest difference peak 1.074, deepest hole -0.320, 1-sigma level 0.072 Q1 1 0.3592 0.3481 0.7206 11.00000 0.05 1.07 Q2 1 0.2665 0.5367 0.5317 11.00000 0.05 0.88 Q3 1 0.3103 0.3257 0.6035 11.00000 0.05 0.48 Q4 1 0.2572 0.4168 0.4415 11.00000 0.05 0.44 Q5 1 0.2284 0.3873 0.4633 11.00000 0.05 0.44 Q6 1 0.2135 0.6719 0.4161 11.00000 0.05 0.41 Q7 1 0.1918 0.1124 0.1365 11.00000 0.05 0.34 Q8 1 0.3277 0.2563 0.6854 11.00000 0.05 0.33 Q9 1 0.4268 0.4009 0.3076 11.00000 0.05 0.30 Q10 1 0.1745 0.5803 0.4536 11.00000 0.05 0.30 Q11 1 0.1637 0.1339 0.1181 11.00000 0.05 0.29 Q12 1 0.1231 0.4602 0.3218 11.00000 0.05 0.29 Q13 1 0.2407 0.5743 0.4148 11.00000 0.05 0.28 Q14 1 0.3068 0.1661 0.5752 11.00000 0.05 0.26 Q15 1 0.1729 0.3436 0.2842 11.00000 0.05 0.26 Q16 1 0.2461 0.2932 0.3175 11.00000 0.05 0.25 Q17 1 0.1833 0.2111 0.0900 11.00000 0.05 0.25 Q18 1 0.3167 0.2566 0.4855 11.00000 0.05 0.25 Q19 1 0.2597 0.3664 0.3025 11.00000 0.05 0.24 Q20 1 0.0953 0.4233 0.4275 11.00000 0.05 0.24 ; _shelx_res_checksum 20779 _shelx_hkl_file ; 1 0 0 -7.64 0.45 -2 0 0 9982.37 153.27 2 0 0 9999.00 151.00 -3 0 0 42.85 1.84 3 0 0 41.62 1.41 -4 0 0 464.94 8.86 -4 0 0 468.76 7.99 -5 0 0 20.08 1.94 -6 0 0 48.45 3.44 -7 0 0 6.71 2.06 -8 0 0 1.33 2.22 -9 0 0 5.66 2.23 -9 1 0 -3.40 2.71 -8 1 0 10.17 2.76 -7 1 0 3.17 2.03 -6 1 0 36.96 3.25 -5 1 0 14.04 1.82 -4 1 0 14.63 1.22 -4 1 0 16.31 1.59 -3 1 0 280.07 5.74 -3 1 0 279.53 4.96 -2 1 0 77.40 1.81 -2 1 0 81.74 2.29 -1 1 0 726.75 11.21 -1 1 0 726.13 11.74 0 1 0 1061.91 16.58 1 1 0 1448.25 22.22 -2 -1 0 1239.64 19.19 2 1 0 1244.39 19.25 -3 -1 0 2215.21 34.06 3 1 0 2205.72 33.74 -4 -1 0 277.54 5.81 4 1 0 277.09 5.29 -5 -1 0 416.02 8.50 -6 -1 0 12.52 1.94 -7 -1 0 24.55 2.68 -7 -1 0 31.16 2.91 -8 -1 0 2.09 1.88 -9 -1 0 5.13 2.38 -9 2 0 5.35 3.16 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20.96 3.16 -7 -5 -10 4.05 2.43 -8 -5 -10 8.83 2.82 -5 6 10 7.82 3.73 -4 6 10 0.39 3.03 -3 6 10 43.07 4.28 -2 6 10 2.84 2.45 -1 6 10 3.45 2.35 0 -6 -10 78.98 4.61 0 6 10 73.36 4.81 1 6 10 44.65 4.01 1 6 10 45.36 3.55 2 6 10 142.49 5.54 2 6 10 151.89 5.73 3 6 10 97.52 4.78 3 6 10 98.07 5.01 4 6 10 83.14 5.00 5 6 10 55.74 4.76 6 6 10 47.40 4.26 -7 -6 -10 9.24 2.60 -4 7 10 7.36 3.46 -3 7 10 1.29 2.74 -2 7 10 20.10 3.24 -1 7 10 -0.16 2.20 0 7 10 69.36 4.90 0 7 10 72.89 4.96 1 7 10 3.00 2.18 1 7 10 3.35 1.94 2 7 10 36.37 3.37 2 7 10 41.65 3.55 3 7 10 58.80 4.10 3 7 10 54.83 4.33 4 7 10 5.07 2.31 5 7 10 109.22 5.96 6 7 10 1.40 2.64 7 7 10 33.40 4.22 -4 8 10 8.41 3.54 -3 8 10 29.24 3.97 -2 8 10 16.79 3.13 -1 8 10 111.56 5.88 0 8 10 11.66 2.82 1 8 10 82.74 4.46 1 8 10 75.01 5.01 2 8 10 16.98 2.71 2 8 10 14.02 2.67 3 8 10 57.88 4.51 3 8 10 55.26 4.18 4 8 10 22.06 3.24 5 8 10 17.58 3.23 6 8 10 25.11 3.75 7 8 10 -0.67 2.82 -4 9 10 22.10 4.10 -3 9 10 2.30 3.12 -2 9 10 63.94 5.58 -1 9 10 6.41 2.72 0 9 10 120.30 6.12 1 9 10 10.56 2.61 1 9 10 6.52 2.33 2 9 10 117.81 5.67 2 9 10 117.56 5.58 3 9 10 8.11 2.34 3 9 10 9.40 2.71 4 9 10 63.50 4.71 5 9 10 0.37 2.38 6 9 10 25.91 3.93 -3 10 10 0.22 3.26 -2 10 10 20.86 3.74 -1 10 10 27.57 3.63 0 10 10 47.63 4.23 1 10 10 48.21 4.45 1 10 10 58.22 4.69 2 10 10 58.97 4.59 2 10 10 52.48 4.56 3 10 10 31.25 3.74 4 10 10 19.00 3.27 5 10 10 19.13 3.48 -2 11 10 -3.85 2.81 -1 11 10 18.94 3.50 0 11 10 2.04 2.71 1 11 10 23.72 3.21 1 11 10 23.66 3.35 2 11 10 6.28 2.61 3 11 10 21.15 3.38 4 11 10 13.69 3.25 5 11 10 15.67 5.53 -1 12 10 17.66 3.58 1 12 10 14.61 3.07 2 12 10 14.51 3.20 3 12 10 3.07 2.78 1 13 10 5.56 2.70 2 13 10 14.77 3.81 0 5 -11 1.99 2.97 -1 5 -11 5.80 3.34 -2 5 -11 1.98 3.85 0 4 -11 4.40 3.07 -1 4 -11 5.50 3.06 -2 4 -11 -3.33 2.82 -3 4 -11 12.93 3.71 -4 4 -11 -0.56 4.03 0 3 -11 3.17 2.69 -1 3 -11 17.26 3.38 -2 3 -11 1.37 2.81 -3 3 -11 15.14 3.57 -4 3 -11 -4.35 2.87 -5 3 -11 1.19 3.40 0 2 -11 38.12 3.91 -1 2 -11 -3.25 2.35 -2 2 -11 23.76 3.69 -3 2 -11 -1.84 2.66 -4 2 -11 13.68 3.51 -5 2 -11 -3.59 2.77 -6 2 -11 1.47 3.67 -1 -1 11 20.19 4.24 0 1 -11 7.15 2.58 -1 1 -11 36.88 3.85 -2 1 -11 7.26 2.93 -3 1 -11 57.64 5.05 -4 1 -11 4.26 2.76 -5 1 -11 19.98 3.53 -6 1 -11 -4.63 2.51 -2 0 11 2.95 2.19 -1 0 11 2.26 1.94 0 0 -11 1.24 2.16 0 0 11 2.61 1.96 -1 0 -11 -1.96 2.05 -2 0 -11 9.54 2.68 -3 0 -11 10.02 2.83 -4 0 -11 5.02 2.73 -5 0 -11 6.84 2.97 -6 0 -11 12.20 3.37 -7 0 -11 5.66 3.32 -3 1 11 24.08 3.42 -2 1 11 11.19 2.66 -1 1 11 13.04 2.66 0 -1 -11 12.56 2.72 0 1 11 13.75 2.55 -1 -1 -11 0.03 1.93 1 1 11 3.66 1.95 -2 -1 -11 1.74 2.28 -3 -1 -11 7.34 2.60 -4 -1 -11 -0.22 2.24 -5 -1 -11 5.37 2.65 -6 -1 -11 12.36 3.05 -7 -1 -11 -0.84 2.65 -4 2 11 0.74 3.08 -3 2 11 -0.65 2.49 -2 2 11 32.47 3.77 -1 2 11 2.22 2.26 0 2 11 80.10 4.78 -1 -2 -11 2.70 2.03 1 2 11 4.02 2.09 -2 -2 -11 24.57 3.12 2 2 11 30.45 3.12 -3 -2 -11 4.81 2.48 -4 -2 -11 1.14 2.35 -5 -2 -11 11.89 2.84 -6 -2 -11 -3.14 2.31 -7 -2 -11 2.11 2.65 -4 3 11 0.66 3.18 -3 3 11 7.40 3.07 -2 3 11 5.53 2.77 -1 3 11 27.30 3.45 0 3 11 15.75 2.80 -1 -3 -11 47.48 3.97 1 3 11 51.54 4.12 -2 -3 -11 21.14 2.93 2 3 11 26.01 2.91 -3 -3 -11 90.24 4.96 -4 -3 -11 38.47 3.73 -5 -3 -11 26.71 3.52 -6 -3 -11 2.97 2.48 -7 -3 -11 -0.67 2.50 -4 4 11 7.77 3.44 -3 4 11 -1.16 2.89 -2 4 11 5.69 2.81 -1 4 11 0.54 2.24 0 4 11 45.13 3.92 -1 -4 -11 22.02 2.65 1 4 11 23.73 2.93 -2 -4 -11 125.67 5.43 2 4 11 117.35 5.44 -3 -4 -11 94.99 5.11 -4 -4 -11 46.45 4.04 -5 -4 -11 33.06 3.66 -6 -4 -11 15.34 3.07 -7 -4 -11 7.25 2.88 -4 5 11 19.90 4.07 -3 5 11 0.71 2.81 -2 5 11 22.66 3.62 -1 5 11 24.78 3.43 0 5 11 39.40 3.74 -1 -5 -11 21.56 2.67 1 5 11 16.01 2.79 -2 -5 -11 62.56 4.30 2 5 11 78.06 4.73 -3 -5 -11 17.11 2.85 3 5 11 22.79 2.98 -4 -5 -11 72.75 4.96 -5 -5 -11 27.83 3.52 -6 -5 -11 55.70 4.91 -7 -5 -11 3.78 2.63 -4 6 11 9.93 3.72 -3 6 11 1.66 2.98 -2 6 11 40.97 4.23 -1 6 11 51.77 4.64 0 6 11 49.31 4.35 -1 -6 -11 50.72 3.88 1 6 11 44.50 3.86 -2 -6 -11 4.84 2.07 2 6 11 3.79 2.15 3 6 11 51.06 4.23 3 6 11 51.15 4.38 4 6 11 1.28 2.31 -5 -6 -11 54.62 4.70 -6 -6 -11 6.26 2.57 -7 -6 -11 14.18 2.99 -4 7 11 -0.92 3.22 -3 7 11 16.58 3.71 -2 7 11 9.58 2.91 -1 7 11 62.37 5.26 0 7 11 12.72 2.84 1 7 11 76.99 5.14 1 7 11 65.15 4.25 2 7 11 6.54 2.37 2 7 11 3.21 2.20 3 7 11 76.20 4.85 3 7 11 74.57 4.99 4 7 11 1.31 2.45 5 7 11 20.90 3.40 6 7 11 5.69 2.88 -3 8 11 15.44 3.67 -2 8 11 39.98 4.32 -1 8 11 17.68 3.46 0 8 11 100.66 5.95 1 8 11 30.45 3.22 1 8 11 28.46 3.55 2 8 11 119.19 5.93 2 8 11 137.54 6.01 3 8 11 27.40 3.44 3 8 11 23.15 3.17 4 8 11 70.26 5.25 5 8 11 -3.31 2.43 6 8 11 25.03 4.00 -3 9 11 5.26 3.33 -2 9 11 9.60 3.30 -1 9 11 15.58 3.47 0 9 11 48.14 4.42 1 9 11 36.61 4.00 1 9 11 32.71 3.45 2 9 11 68.52 5.25 2 9 11 75.49 4.85 3 9 11 26.44 3.51 3 9 11 28.63 3.46 4 9 11 39.25 4.09 5 9 11 26.38 3.84 6 9 11 11.13 4.33 -2 10 11 5.70 3.31 -1 10 11 12.94 3.59 0 10 11 0.52 2.82 1 10 11 7.89 2.61 1 10 11 4.53 2.64 2 10 11 1.90 2.34 2 10 11 2.45 2.37 3 10 11 11.65 2.93 4 10 11 1.70 2.62 5 10 11 14.95 3.48 -2 11 11 -0.93 3.14 -1 11 11 26.23 4.05 0 11 11 -2.11 2.77 1 11 11 -0.23 3.13 1 11 11 5.86 2.79 2 11 11 4.67 2.68 3 11 11 1.17 2.59 4 11 11 4.06 2.81 0 12 11 16.52 3.66 2 12 11 7.42 3.03 3 12 11 1.96 3.03 -1 4 -12 7.80 3.74 -1 3 -12 -1.04 2.93 -2 3 -12 12.88 3.69 -3 3 -12 0.72 3.24 -1 2 -12 1.33 2.77 -2 2 -12 -1.58 2.74 -3 2 -12 19.52 3.89 -4 2 -12 5.20 3.50 -1 1 -12 3.97 2.75 -2 1 -12 3.81 3.03 -3 1 -12 2.74 3.09 -4 1 -12 6.19 3.16 -5 1 -12 3.28 3.11 -1 0 12 2.26 2.28 0 0 12 2.14 2.14 -1 0 -12 5.63 2.76 -2 0 -12 -0.33 2.50 -3 0 -12 -1.76 2.49 -4 0 -12 3.79 2.85 -5 0 -12 -2.78 2.68 -6 0 -12 3.22 3.63 -2 1 12 11.18 2.90 -1 1 12 5.43 2.48 0 1 12 22.93 3.25 -1 -1 -12 -2.07 2.18 1 1 12 5.04 2.30 -2 -1 -12 26.42 3.51 -3 -1 -12 1.57 2.46 -4 -1 -12 28.30 3.86 -5 -1 -12 -3.03 2.57 -6 -1 -12 5.97 3.12 -3 2 12 5.58 3.08 -2 2 12 3.40 2.69 -1 2 12 19.76 3.33 0 2 12 0.19 2.15 -1 -2 -12 57.47 4.45 1 2 12 69.37 4.75 -2 -2 -12 0.11 2.29 -3 -2 -12 62.39 5.05 -4 -2 -12 19.01 3.38 -5 -2 -12 14.91 3.38 -6 -2 -12 2.40 2.79 -3 3 12 7.20 3.31 -2 3 12 4.85 2.90 -1 3 12 10.29 2.98 0 3 12 4.12 2.46 -1 -3 -12 23.20 3.03 1 3 12 28.99 3.40 -2 -3 -12 17.38 3.08 2 3 12 15.02 2.78 -3 -3 -12 32.77 3.77 -4 -3 -12 16.16 3.16 -5 -3 -12 7.50 2.90 -6 -3 -12 16.36 3.46 -3 4 12 7.68 3.46 -2 4 12 24.33 3.76 -1 4 12 8.99 3.06 0 4 12 42.92 4.12 -1 -4 -12 8.66 2.46 1 4 12 8.44 2.54 -2 -4 -12 23.05 3.14 2 4 12 24.85 3.18 -3 -4 -12 1.44 2.30 -4 -4 -12 21.62 3.34 -5 -4 -12 11.55 2.92 -6 -4 -12 28.33 3.90 -3 5 12 14.52 3.95 -2 5 12 38.65 4.44 -1 5 12 7.51 2.88 0 5 12 71.25 5.39 -1 -5 -12 6.75 2.32 1 5 12 3.36 2.41 -2 -5 -12 31.83 3.47 2 5 12 34.20 3.75 -3 -5 -12 27.39 3.40 3 5 12 28.84 3.39 -4 -5 -12 13.83 3.00 -5 -5 -12 25.14 3.48 -6 -5 -12 6.60 2.82 -3 6 12 51.21 5.18 -2 6 12 2.23 2.96 -1 6 12 67.77 5.31 0 6 12 3.72 2.66 -1 -6 -12 70.46 4.57 1 6 12 68.60 5.06 -2 -6 -12 -1.92 1.99 2 6 12 0.02 2.28 -3 -6 -12 76.19 5.18 3 6 12 79.32 5.20 -4 -6 -12 3.89 2.49 -5 -6 -12 15.45 3.18 -6 -6 -12 2.46 2.63 -3 7 12 6.73 3.52 -2 7 12 11.91 3.56 -1 7 12 2.86 2.83 0 7 12 93.50 5.87 1 7 12 16.27 3.13 -2 -7 -12 86.94 5.02 2 7 12 75.79 5.34 -3 -7 -12 28.22 3.46 3 7 12 27.12 3.42 3 7 12 21.47 3.31 4 7 12 13.03 3.15 -5 -7 -12 6.94 2.62 -6 -7 -12 6.94 2.78 -3 8 12 4.31 3.36 -2 8 12 7.74 3.40 -1 8 12 -1.43 2.69 0 8 12 32.72 3.94 1 8 12 8.14 2.90 2 8 12 36.03 3.80 2 8 12 33.83 3.64 3 8 12 24.93 3.55 3 8 12 16.53 3.03 4 8 12 18.62 3.33 5 8 12 5.09 3.03 -2 9 12 18.57 3.87 -1 9 12 9.12 3.40 0 9 12 26.73 3.88 1 9 12 2.55 2.65 2 9 12 3.67 2.51 2 9 12 2.54 2.53 3 9 12 19.08 3.23 3 9 12 13.79 3.20 4 9 12 -1.79 2.54 5 9 12 10.67 3.49 -1 10 12 19.99 4.03 0 10 12 4.77 2.91 1 10 12 16.83 3.35 2 10 12 -3.05 2.34 2 10 12 2.22 2.65 3 10 12 9.77 2.92 3 10 12 7.72 3.02 4 10 12 3.31 2.92 -1 11 12 3.55 3.17 0 11 12 23.72 3.94 1 11 12 3.16 2.91 2 11 12 27.06 3.82 2 11 12 27.28 3.84 3 11 12 4.44 2.81 2 12 12 1.83 2.71 -1 2 -13 0.76 3.13 -2 2 -13 3.38 3.46 -1 1 -13 2.87 3.08 -2 1 -13 -2.41 2.92 -3 1 -13 2.06 3.23 0 0 13 20.82 3.33 -1 0 -13 -2.81 2.74 -2 0 -13 12.49 3.67 -3 0 -13 2.69 3.02 -4 0 -13 6.64 3.29 -1 1 13 7.52 2.82 0 1 13 9.00 2.80 -1 -1 -13 17.23 3.69 -2 -1 -13 9.99 3.17 -3 -1 -13 24.47 3.87 -4 -1 -13 7.23 3.29 -5 -1 -13 6.44 3.38 -2 2 13 1.91 2.91 -1 2 13 8.92 2.94 0 2 13 0.08 2.47 1 2 13 10.46 2.81 -2 -2 -13 0.67 2.66 -3 -2 -13 13.52 3.33 -4 -2 -13 8.82 3.16 -5 -2 -13 8.86 3.31 -2 3 13 4.33 3.16 -1 3 13 10.71 3.26 0 3 13 12.37 3.13 1 3 13 2.97 2.62 -2 -3 -13 6.40 2.79 2 3 13 9.03 2.66 -3 -3 -13 5.51 2.90 -4 -3 -13 12.39 3.25 -5 -3 -13 -2.15 2.81 -2 4 13 25.00 4.23 -1 4 13 2.01 3.02 0 4 13 45.92 4.57 1 4 13 1.90 2.56 -2 -4 -13 27.89 3.64 2 4 13 29.19 3.69 -3 -4 -13 16.15 3.31 -4 -4 -13 14.93 3.34 -5 -4 -13 14.67 3.41 -2 5 13 4.45 3.34 -1 5 13 36.74 4.42 0 5 13 3.32 2.89 1 5 13 65.82 5.30 -2 -5 -13 2.49 2.39 2 5 13 3.61 2.60 -3 -5 -13 68.34 5.25 -4 -5 -13 3.66 2.72 -5 -5 -13 20.54 3.57 -2 6 13 5.52 3.42 -1 6 13 3.42 2.98 0 6 13 14.51 3.34 1 6 13 8.74 2.91 -2 -6 -13 26.70 3.46 2 6 13 25.10 3.65 -3 -6 -13 4.58 2.64 3 6 13 4.84 2.66 -4 -6 -13 24.81 3.70 -5 -6 -13 2.41 2.63 -2 7 13 12.83 3.73 -1 7 13 3.16 2.98 0 7 13 9.08 3.30 1 7 13 0.08 2.63 -2 -7 -13 6.21 2.61 2 7 13 0.97 2.48 -3 -7 -13 14.89 3.14 3 7 13 16.61 3.25 -4 -7 -13 6.28 2.81 -5 -7 -13 20.42 3.63 -2 8 13 18.89 4.09 -1 8 13 -1.94 2.81 0 8 13 15.25 3.56 1 8 13 -0.95 2.70 -2 -8 -13 1.89 2.25 2 8 13 5.23 2.79 -3 -8 -13 5.08 2.53 3 8 13 2.99 2.63 -4 -8 -13 0.86 2.44 -5 -8 -13 -3.29 3.12 -1 9 13 21.06 4.09 0 9 13 3.53 3.14 1 9 13 30.17 4.11 2 9 13 2.17 2.70 2 9 13 -0.51 2.43 3 9 13 6.91 2.93 3 9 13 15.52 3.38 4 9 13 1.11 2.76 0 10 13 25.43 4.09 1 10 13 7.27 3.18 2 10 13 25.34 3.76 2 10 13 27.88 3.94 3 10 13 7.08 3.04 3 10 13 5.96 3.11 1 11 13 4.12 3.02 2 11 13 11.48 3.17 2 11 13 10.21 4.82 -2 0 -14 -4.06 3.14 0 1 14 2.89 2.63 -2 -1 -14 -2.90 2.94 -3 -1 -14 -1.01 3.09 -1 2 14 3.51 2.99 0 2 14 5.50 3.04 1 2 14 14.46 3.34 -2 -2 -14 3.54 3.05 -3 -2 -14 -3.08 2.85 -4 -2 -14 2.64 3.45 -1 3 14 10.00 3.38 0 3 14 21.48 3.76 1 3 14 15.53 3.35 -2 -3 -14 21.68 3.79 -3 -3 -14 2.75 3.05 -4 -3 -14 6.48 3.30 -1 4 14 8.06 3.53 0 4 14 2.71 2.91 1 4 14 46.53 4.68 -2 -4 -14 -0.06 2.73 2 4 14 1.17 2.65 -3 -4 -14 64.18 5.81 -4 -4 -14 -4.48 2.62 -1 5 14 8.18 3.42 0 5 14 4.50 3.13 1 5 14 8.33 3.09 -2 -5 -14 4.42 2.90 2 5 14 11.77 3.09 -3 -5 -14 9.91 3.18 -4 -5 -14 25.00 3.92 -1 6 14 4.61 3.32 0 6 14 3.91 3.11 1 6 14 -4.03 2.49 -2 -6 -14 -2.39 2.49 2 6 14 1.14 2.69 -3 -6 -14 3.61 2.82 -4 -6 -14 7.63 2.98 -1 7 14 4.86 3.27 0 7 14 11.09 3.53 1 7 14 6.51 3.15 2 7 14 6.99 3.14 -3 -7 -14 11.66 3.18 3 7 14 7.39 3.17 -4 -7 -14 1.51 2.56 0 8 14 5.86 3.28 1 8 14 18.38 3.78 2 8 14 1.60 2.94 -3 -8 -14 21.48 3.73 3 8 14 21.42 3.72 1 9 14 4.48 3.16 2 9 14 21.72 3.91 -3 -9 -14 7.92 2.94 3 9 14 1.51 2.81 1 4 15 8.63 3.23 -3 -4 -15 3.35 3.69 1 5 15 8.38 3.42 2 5 15 5.96 3.16 -3 -5 -15 4.06 3.45 1 6 15 2.32 3.03 2 6 15 16.24 3.55 -3 -6 -15 1.81 3.35 2 7 15 2.61 3.01 0 0 0 0.00 0.00 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6391 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71053 7.074 10.665 11.425 69.680 75.831 85.224 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 96107