################################################################################ # # #------------------------------------------------------------------------------# # # # CIF file created and formatted by CRYSCALC (ver. 21.01) # # # #------------------------------------------------------------------------------# # # # Date of archive creation: 26-01-2021 at 15:14:44 # # # # Input CIF files: # # 1. job.cif # # 2. import.cif # # # #------------------------------------------------------------------------------# # # # Date of experiment: 26 janvier 2021 # # Experimenter : Thierry Roisnel # # # # Instrument : D8 VENTURE Bruker AXS # # Laboratory : CDIFX/ISCR (UMR6226 Rennes) # # CDIFX ID : D21-0067 # # Sample ID : AQ206a # # Proposer : Y. Trolez [CORINT/ISCR] # # # #------------------------------------------------------------------------------# # # # Please use the following crystallographer details for CIF file deposition # # at CCDC or FIZ Karsruhe : # # # # Crystallographer name : Thierry ROISNEL # # Publishing name : Thierry ROISNEL # # Email adress : thierry.roisnel@univ-rennes1.fr # # Affiliation : CDIFX ISCR CNRS Univ Rennes # # Country : France # # ORCID ID : 0000-0002-6088-4472 # # # # Please use the following address for further publication: # # # # Thierry Roisnel # # Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) UMR 6226 # # F-35000 Rennes, France # # # ################################################################################ data_AQ206a #------------------------------------------------------------------------------# # Date of experiment: 26 janvier 2021 # #------------------------------------------------------------------------------# #------------------------------------------------------------------------------# # CHEMICAL INFORMATION # #------------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C16 H12 Cu N4, F6 P' _chemical_formula_sum 'C16 H12 Cu F6 N4 P' _chemical_formula_weight 468.81 _chemical_compound_source 'synthesis as described' #------------------------------------------------------------------------------# # SPACE GROUP AND UNIT CELL INFORMATION # #------------------------------------------------------------------------------# _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'C 2/c' _space_group_name_Hall '-C 2yc' _space_group_IT_number 15 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 5.4651(6) _cell_length_b 22.311(2) _cell_length_c 16.4771(18) _cell_angle_alpha 90 _cell_angle_beta 94.038(4) _cell_angle_gamma 90 _cell_volume 2004.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9598 _cell_measurement_theta_min 2.4783 _cell_measurement_theta_max 27.4622 _cell_measurement_wavelength 0.710730 #------------------------------------------------------------------------------# # ORIENTATION MATRIX # #------------------------------------------------------------------------------# _diffrn_orient_matrix_UB_11 -0.1701390 _diffrn_orient_matrix_UB_21 0.0604030 _diffrn_orient_matrix_UB_31 0.0324396 _diffrn_orient_matrix_UB_12 -0.0093222 _diffrn_orient_matrix_UB_22 -0.0027597 _diffrn_orient_matrix_UB_32 -0.0437543 _diffrn_orient_matrix_UB_13 -0.0228220 _diffrn_orient_matrix_UB_23 -0.0557727 _diffrn_orient_matrix_UB_33 0.0083801 #------------------------------------------------------------------------------# # CRYSTAL INFORMATION # #------------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.430 _exptl_crystal_size_mid 0.260 _exptl_crystal_size_min 0.200 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.554 _exptl_crystal_density_method ? _exptl_crystal_F_000 936 _exptl_special_details ; ? ; #------------------------------------------------------------------------------# # ABSORPTION CORRECTION # #------------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.231 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_absorpt_correction_T_min 0.682 _exptl_absorpt_correction_T_max 0.782 #------------------------------------------------------------------------------# # DATA COLLECTION # #------------------------------------------------------------------------------# # Software : BIS V6.2.1/2016-03-01 # # Number of scans : 2 # # Total number of frames [*] : 360 # # Total length of scans [*] : 360.00 (deg.) # # Rotation speed [*] : 5.00 sec./deg. # # Total exposition time [*] : 30.0 min. # # # # [*] fast scan not included # # # # Measurement mode : shutterless mode # # # # Scan Time(s) Width DX (mm) Frames Theta Omega Phi Chi T(K) # #..............................................................................# # # # 1 Phi 5.0 1.00 34.0 360 0.27 270.94 360.00 23.00 150.00 # # 2 Fast 1.0 1.00 34.0 180 0.00 360.00 0.00 54.74 150.00 # # # #..............................................................................# _diffrn_measurement_device_type 'D8 VENTURE Bruker AXS' _diffrn_measurement_method 'rotation images' _diffrn_detector '(CMOS) PHOTON 100' _diffrn_detector_area_resol_mean 10.4167 _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_probe x-ray _diffrn_radiation_source 'Incoatec microfocus sealed tube' _diffrn_radiation_monochromator 'multilayer monochromator' _diffrn_source_current 1.00 _diffrn_source_voltage 50.00 _diffrn_source_power 50.0 _diffrn_reflns_av_uneti/neti 0.0290 _diffrn_reflns_av_r_equivalents 0.0446 _diffrn_reflns_number 13996 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.206 _diffrn_reflns_theta_max 27.502 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _reflns_number_total 2290 _reflns_number_gt 2070 _reflns_threshold_expression >2sigma(I) _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. ; #------------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #------------------------------------------------------------------------------# _computing_data_collection 'Bruker APEX3 (Bruker, 2015)' _computing_cell_refinement 'APEX3 (Bruker, 2015)' _computing_data_reduction 'SAINT (Bruker, 2014)' _computing_structure_solution 'SHELXT 2018_2 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018_3 (Sheldrick, 2018)' _computing_molecular_graphics ; 'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)' ; _computing_publication_material 'CRYSCALC (T. Roisnel, local program, 2020)' #------------------------------------------------------------------------------# # REFINEMENT INFORMATION # #------------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0646P)^2^+11.4462P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 2290 _refine_ls_number_parameters 128 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0567 _refine_ls_R_factor_gt 0.0513 _refine_ls_wR_factor_ref 0.1401 _refine_ls_wR_factor_gt 0.1353 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.306 _refine_diff_density_min -1.165 _refine_diff_density_rms 0.105 #------------------------------------------------------------------------------# # 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 0.0000 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' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 '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_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 0.500000 0.62943(2) 0.750000 0.02128(19) Uani 1 2 d S T P . . C1 C 0.7056(6) 0.67677(14) 0.68164(19) 0.0243(6) Uani 1 1 d . . . . . N2 N 0.8439(5) 0.70031(12) 0.64378(16) 0.0253(6) Uani 1 1 d . . . . . C3 C 1.0263(6) 0.72829(16) 0.5968(2) 0.0294(7) Uani 1 1 d . . . . . H3A H 1.191170 0.721924 0.624272 0.035 Uiso 1 1 calc R U . . . H3B H 0.995732 0.772000 0.593700 0.035 Uiso 1 1 calc R U . . . C4 C 1.0193(6) 0.70330(15) 0.5141(2) 0.0290(7) Uani 1 1 d . . . . . C5 C 1.0138(7) 0.68312(18) 0.4482(2) 0.0381(8) Uani 1 1 d . . . . . H5 H 1.009273 0.666788 0.394880 0.046 Uiso 1 1 calc R U . . . C11 C 0.2656(6) 0.57779(14) 0.68743(19) 0.0244(6) Uani 1 1 d . . . . . N12 N 0.1156(5) 0.54764(12) 0.65762(16) 0.0266(6) Uani 1 1 d . . . . . C13 C -0.0777(8) 0.50961(17) 0.6223(2) 0.0366(8) Uani 1 1 d . . . . . H13A H -0.184217 0.496573 0.665135 0.044 Uiso 1 1 calc R U . . . H13B H -0.005203 0.473421 0.598799 0.044 Uiso 1 1 calc R U . . . C14 C -0.2244(7) 0.54166(17) 0.5588(2) 0.0381(9) Uani 1 1 d . . . . . C15 C -0.3454(9) 0.5668(2) 0.5080(3) 0.0554(12) Uani 1 1 d . . . . . H15 H -0.443422 0.587166 0.466804 0.066 Uiso 1 1 calc R U . . . P1 P 0.500000 0.37997(5) 0.750000 0.0241(3) Uani 1 2 d S T P . . F1 F 0.3187(9) 0.3292(3) 0.7247(3) 0.144(2) Uani 1 1 d . . . . . F2 F 0.3932(6) 0.38028(13) 0.83765(15) 0.0573(8) Uani 1 1 d . . . . . F3 F 0.3155(13) 0.4276(3) 0.7231(3) 0.195(4) 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 0.0191(3) 0.0239(3) 0.0216(3) 0.000 0.00708(19) 0.000 C1 0.0225(14) 0.0253(15) 0.0253(15) -0.0003(12) 0.0032(12) 0.0011(12) N2 0.0238(13) 0.0280(13) 0.0249(13) 0.0039(11) 0.0069(11) -0.0027(10) C3 0.0276(16) 0.0340(17) 0.0277(16) 0.0028(13) 0.0101(13) -0.0105(13) C4 0.0263(16) 0.0293(16) 0.0328(18) 0.0027(13) 0.0119(13) -0.0065(12) C5 0.039(2) 0.0374(19) 0.040(2) -0.0049(16) 0.0163(16) -0.0114(16) C11 0.0259(15) 0.0260(15) 0.0220(14) 0.0001(12) 0.0073(12) 0.0021(12) N12 0.0315(14) 0.0265(13) 0.0223(12) -0.0010(10) 0.0062(11) -0.0035(11) C13 0.050(2) 0.0316(18) 0.0280(17) -0.0034(14) 0.0014(15) -0.0185(16) C14 0.044(2) 0.0382(19) 0.0319(18) -0.0049(15) 0.0028(16) -0.0224(16) C15 0.056(3) 0.057(3) 0.050(3) 0.007(2) -0.017(2) -0.025(2) P1 0.0341(6) 0.0224(5) 0.0158(5) 0.000 0.0015(4) 0.000 F1 0.127(4) 0.197(5) 0.113(4) -0.099(4) 0.049(3) -0.106(4) F2 0.083(2) 0.0651(17) 0.0259(12) -0.0040(11) 0.0219(12) -0.0227(14) F3 0.279(7) 0.216(5) 0.101(3) 0.096(4) 0.105(4) 0.217(5) #------------------------------------------------------------------------------# # 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 Cu1 C1 1.956(3) 2_656 ? Cu1 C1 1.956(3) . ? Cu1 C11 1.961(3) . ? Cu1 C11 1.961(3) 2_656 ? C1 N2 1.141(4) . ? N2 C3 1.446(4) . ? C3 C4 1.470(5) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.174(5) . ? C5 H5 0.9500 . ? C11 N12 1.144(4) . ? N12 C13 1.446(4) . ? C13 C14 1.459(6) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.173(6) . ? C15 H15 0.9500 . ? P1 F3 1.510(4) . ? P1 F3 1.510(4) 2_656 ? P1 F1 1.542(4) 2_656 ? P1 F1 1.542(4) . ? P1 F2 1.595(2) . ? P1 F2 1.595(2) 2_656 ? 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 C1 Cu1 C1 114.62(19) 2_656 . ? C1 Cu1 C11 103.86(13) 2_656 . ? C1 Cu1 C11 113.27(13) . . ? C1 Cu1 C11 113.27(13) 2_656 2_656 ? C1 Cu1 C11 103.86(13) . 2_656 ? C11 Cu1 C11 108.04(19) . 2_656 ? N2 C1 Cu1 173.1(3) . . ? C1 N2 C3 177.7(3) . . ? N2 C3 C4 111.0(3) . . ? N2 C3 H3A 109.4 . . ? C4 C3 H3A 109.4 . . ? N2 C3 H3B 109.4 . . ? C4 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? C5 C4 C3 179.7(4) . . ? C4 C5 H5 180.0 . . ? N12 C11 Cu1 173.2(3) . . ? C11 N12 C13 178.2(3) . . ? N12 C13 C14 110.5(3) . . ? N12 C13 H13A 109.6 . . ? C14 C13 H13A 109.6 . . ? N12 C13 H13B 109.6 . . ? C14 C13 H13B 109.6 . . ? H13A C13 H13B 108.1 . . ? C15 C14 C13 178.9(4) . . ? C14 C15 H15 180.0 . . ? F3 P1 F3 90.5(7) . 2_656 ? F3 P1 F1 177.4(4) . 2_656 ? F3 P1 F1 92.0(4) 2_656 2_656 ? F3 P1 F1 92.0(4) . . ? F3 P1 F1 177.4(4) 2_656 . ? F1 P1 F1 85.6(5) 2_656 . ? F3 P1 F2 89.0(2) . . ? F3 P1 F2 90.63(19) 2_656 . ? F1 P1 F2 91.6(2) 2_656 . ? F1 P1 F2 88.77(19) . . ? F3 P1 F2 90.63(19) . 2_656 ? F3 P1 F2 89.0(2) 2_656 2_656 ? F1 P1 F2 88.76(19) 2_656 2_656 ? F1 P1 F2 91.6(2) . 2_656 ? F2 P1 F2 179.5(2) . 2_656 ? #------------------------------------------------------------------------------# # EMBEDDED FILES # #------------------------------------------------------------------------------# # # #............................................................................... # .RES SHELXL file: job.res #............................................................................... _shelx_res_file ; TITL AQ206a [Space group= C2/c] job.res created by SHELXL-2018/3 at 15:14:43 on 26-Jan-2021 REM Old TITL AQ206a REM SHELXT solution in C2/c: R1 0.149, Rweak 0.008, Alpha 0.043 REM 1.067 for 56 systematic absences, Orientation as input REM Formula found by SHELXT: C16 Cu F2 N8 P CELL 0.71073 5.4651 22.3108 16.4771 90.000 94.038 90.000 ZERR 4.000 0.0006 0.0020 0.0018 0.000 0.004 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H CU F N P UNIT 64 48 4 24 16 4 MERG 2 FMAP 2 PLAN 20 SIZE 0.20 0.26 0.43 ACTA BOND $H CONF LIST 4 WPDB -2 L.S. 4 TEMP -123.00 WGHT 0.064600 11.446197 FVAR 0.37399 MOLE 1 CU1 3 0.500000 0.629426 0.750000 10.50000 0.01915 0.02390 = 0.02159 0.00000 0.00708 0.00000 C1 1 0.705620 0.676774 0.681641 11.00000 0.02250 0.02533 = 0.02528 -0.00030 0.00316 0.00110 N2 5 0.843866 0.700313 0.643785 11.00000 0.02385 0.02804 = 0.02489 0.00387 0.00691 -0.00266 C3 1 1.026253 0.728293 0.596789 11.00000 0.02763 0.03397 = 0.02768 0.00283 0.01006 -0.01055 AFIX 23 H3A 2 1.191170 0.721924 0.624272 11.00000 -1.20000 H3B 2 0.995732 0.772000 0.593700 11.00000 -1.20000 AFIX 0 C4 1 1.019308 0.703304 0.514123 11.00000 0.02630 0.02930 = 0.03282 0.00275 0.01185 -0.00646 C5 1 1.013761 0.683119 0.448210 11.00000 0.03915 0.03736 = 0.03981 -0.00488 0.01631 -0.01135 AFIX 163 H5 2 1.009273 0.666788 0.394880 11.00000 -1.20000 AFIX 0 C11 1 0.265635 0.577792 0.687427 11.00000 0.02587 0.02601 = 0.02200 0.00013 0.00730 0.00208 N12 5 0.115639 0.547644 0.657623 11.00000 0.03153 0.02649 = 0.02232 -0.00098 0.00617 -0.00351 C13 1 -0.077741 0.509610 0.622264 11.00000 0.04999 0.03157 = 0.02799 -0.00338 0.00139 -0.01850 AFIX 23 H13A 2 -0.184217 0.496573 0.665135 11.00000 -1.20000 H13B 2 -0.005203 0.473421 0.598799 11.00000 -1.20000 AFIX 0 C14 1 -0.224361 0.541664 0.558800 11.00000 0.04416 0.03818 = 0.03191 -0.00487 0.00275 -0.02240 C15 1 -0.345385 0.566803 0.507975 11.00000 0.05631 0.05665 = 0.05030 0.00740 -0.01668 -0.02525 AFIX 163 H15 2 -0.443422 0.587166 0.466804 11.00000 -1.20000 AFIX 0 MOLE 2 P1 6 0.500000 0.379966 0.750000 10.50000 0.03406 0.02236 = 0.01583 0.00000 0.00148 0.00000 F1 4 0.318690 0.329226 0.724734 11.00000 0.12747 0.19732 = 0.11318 -0.09906 0.04901 -0.10560 F2 4 0.393196 0.380275 0.837646 11.00000 0.08326 0.06515 = 0.02592 -0.00398 0.02189 -0.02274 F3 4 0.315497 0.427624 0.723139 11.00000 0.27935 0.21631 = 0.10084 0.09562 0.10497 0.21714 HKLF 4 REM AQ206a [Space group= C2/c] REM wR2 = 0.1401, GooF = S = 1.049, Restrained GooF = 1.049 for all data REM R1 = 0.0513 for 2070 Fo > 4sig(Fo) and 0.0567 for all 2290 data REM 128 parameters refined using 0 restraints END WGHT 0.0657 11.0362 REM Highest difference peak 1.306, deepest hole -1.165, 1-sigma level 0.105 Q1 1 0.2600 0.3897 0.7028 11.00000 0.05 1.31 Q2 1 0.5000 0.3161 0.7500 10.50000 0.05 1.15 Q3 1 0.4771 0.4454 0.7383 11.00000 0.05 1.08 Q4 1 0.5233 0.6658 0.6824 11.00000 0.05 0.23 Q5 1 0.5581 0.3818 0.8421 11.00000 0.05 0.21 Q6 1 0.8667 0.6192 0.7046 11.00000 0.05 0.20 Q7 1 0.2667 0.5977 0.7047 11.00000 0.05 0.20 Q8 1 1.0030 0.6710 0.4963 11.00000 0.05 0.20 Q9 1 1.2274 0.6900 0.6072 11.00000 0.05 0.19 Q10 1 0.3058 0.3823 0.8024 11.00000 0.05 0.18 Q11 1 0.9308 0.7034 0.7384 11.00000 0.05 0.18 Q12 1 0.7101 0.6477 0.7317 11.00000 0.05 0.18 Q13 1 0.1523 0.5773 0.6493 11.00000 0.05 0.18 Q14 1 -0.2514 0.5710 0.5377 11.00000 0.05 0.18 Q15 1 -0.2415 0.4632 0.4799 11.00000 0.05 0.18 Q16 1 0.4003 0.4789 0.6598 11.00000 0.05 0.17 Q17 1 0.9403 0.6811 0.4898 11.00000 0.05 0.17 Q18 1 0.5628 0.5729 0.7256 11.00000 0.05 0.17 Q19 1 0.7591 0.6911 0.6201 11.00000 0.05 0.17 Q20 1 0.2785 0.2691 0.7465 11.00000 0.05 0.17 ; _shelx_res_checksum 87314 # ............... End of .RES file ........................................... # #------------------------------------------------------------------------------# #............................................................................... # .HKL SHELXL file: job.hkl #............................................................................... _shelx_hkl_file ; 2 0 0 1368.89 62.67 2 0 0 1354.86 62.94 -2 0 0 1332.16 62.62 -2 0 0 1338.33 62.86 4 0 0 1395.29 67.76 -4 0 0 1414.09 67.84 4 0 0 1396.40 67.98 -4 0 0 1418.07 68.42 -6 0 0 345.83 23.76 6 0 0 346.45 22.55 -6 0 0 334.84 22.53 6 0 0 327.75 22.30 -1 -1 0 1039.09 47.08 1 -1 0 985.48 47.05 1 -1 0 989.99 46.92 -1 -1 0 1042.11 47.21 1 1 0 1034.50 47.10 1 1 0 1074.69 47.31 -1 1 0 1032.25 47.15 -1 1 0 1007.28 46.96 3 -1 0 210.60 12.24 -3 -1 0 192.99 12.05 3 -1 0 198.16 12.37 -3 -1 0 185.61 12.49 3 1 0 192.23 12.42 -3 1 0 192.00 12.46 3 1 0 200.07 12.34 -3 1 0 193.60 12.06 5 -1 0 367.05 22.33 -5 -1 0 357.11 22.05 -5 1 0 346.35 21.93 5 1 0 358.81 22.12 5 1 0 314.10 21.99 -5 1 0 362.91 23.15 -7 -1 0 38.47 10.44 -7 -1 0 29.06 15.56 7 -1 0 38.38 7.92 7 -1 0 33.14 8.92 7 1 0 52.66 9.67 7 1 0 32.75 8.99 -7 1 0 33.55 15.55 -7 1 0 39.50 9.89 -2 -2 0 731.81 33.16 -2 -2 0 653.97 33.03 2 -2 0 650.22 32.65 2 -2 0 706.40 33.09 2 2 0 719.03 33.49 2 2 0 678.79 32.99 -2 2 0 691.50 32.87 -2 2 0 642.06 33.02 -4 -2 0 117.03 10.37 -4 -2 0 107.29 9.03 4 -2 0 97.80 8.60 4 -2 0 110.85 9.11 -4 2 0 105.61 10.12 4 2 0 103.16 9.79 -4 2 0 113.94 9.01 4 2 0 115.65 10.01 -6 -2 0 115.92 13.89 -6 -2 0 113.84 12.18 6 -2 0 98.05 12.19 6 2 0 127.38 13.16 6 2 0 97.78 13.21 -6 2 0 110.44 11.88 1 -3 0 1865.04 84.84 -1 -3 0 1827.90 85.10 -1 -3 0 1950.47 85.22 1 3 0 1902.13 85.35 -1 3 0 1867.02 85.03 1 3 0 1843.41 85.20 -3 -3 0 36.97 4.37 -3 -3 0 30.20 5.24 3 -3 0 35.29 3.80 3 -3 0 32.74 4.25 -3 3 0 31.03 4.18 -3 3 0 35.88 5.16 3 3 0 38.72 4.74 5 -3 0 144.81 11.70 5 -3 0 132.81 11.80 -5 -3 0 139.84 13.15 -5 -3 0 144.22 12.57 5 3 0 139.56 12.90 -5 3 0 136.41 12.88 -5 3 0 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_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 58939 # ............... End of .HKL file ........................................... # #------------------------------------------------------------------------------# #------------------------------------------------------------------------------# #===END OF CIF FILE FOR AQ206A # #------------------------------------------------------------------------------# # # ################################################################################