data_global _audit_creation_date "2019-10-10" _audit_creation_method 'CRYSTALS_ver_14.61_build_7379 ' _oxford_structure_analysis_title 'truct\tmp\TQD_861-p.cif_od At 10:59 on 8/ 7' _chemical_name_systematic . _chemical_melting_point 'not measured' _publ_contact_author_name 'Willis, M.C.' _publ_contact_author_email 'michael.willis@chem.ox.ac.uk' loop_ _publ_author_name _publ_author_address 'Davies, T.Q.' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road Oxford OX1 3TA UK ; 'Tilby, M. J.' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road Oxford OX1 3TA UK ; 'Ren, J.' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road Oxford OX1 3TA UK ; 'Skolc, D.' ; UCB Biopharma SPRL Chemin du Foriest Braine l'Alleud Belgium ; 'Hall, A.' ; UCB Biopharma SPRL Chemin du Foriest Braine l'Alleud Belgium ; 'Duarte, F.' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road Oxford OX1 3TA UK ; 'Willis, M.C.' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road Oxford OX1 3TA UK ; data_I _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. ; _refine_special_details ; The H atoms were all located in a difference map, but were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints (Cooper et al, 2010). Cooper, R. I., Thompson, A. L. & Watkin, D. J. (2010). J. Appl. Cryst. 43, 1100-1107. ; _cell_length_a 7.4298(3) _cell_length_b 20.4617(7) _cell_length_c 11.3160(5) _cell_angle_alpha 90 _cell_angle_beta 97.062(4) _cell_angle_gamma 90 _cell_volume 1707.28(12) _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x+1/2,-y+1/2,z+1/2' '-x+1/2,y+1/2,-z+1/2' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C20 H16 F1 N1 O2 S1 # Dc = 1.37 Fooo = 736.00 Mu = 2.13 M = 353.42 # Found Formula = C20 H16 F1 N1 O2 S1 # Dc = 1.37 FOOO = 736.00 Mu = 2.13 M = 353.42 _chemical_formula_sum 'C20 H16 F1 N1 O2 S1' _chemical_formula_moiety 'C20 H16 F1 N1 O2 S1' _chemical_compound_source . _chemical_formula_weight 353.42 _cell_measurement_reflns_used 5866 _cell_measurement_theta_min 1.98 _cell_measurement_theta_max 27.73 _cell_measurement_temperature 170 _exptl_crystal_description 'parallelepiped' _exptl_crystal_colour 'colourless' _exptl_crystal_size_min 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_max 0.600 _exptl_crystal_density_diffrn 1.375 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 736.000 _exptl_absorpt_coefficient_mu 0.213 # Sheldrick geometric approximatio 1.00 1.00 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro (Rigaku Oxford Diffraction, 2017) ; _exptl_absorpt_correction_T_min 0.91 _exptl_absorpt_correction_T_max 1.00 _diffrn_measurement_device_type 'Rigaku Oxford Diffraction' _diffrn_measurement_device 'Area' _diffrn_radiation_monochromator 'focussing mirrors' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'XtaLAB mini II Rigaku Oxford Diffraction, 2018' _computing_cell_refinement ; CrysAlisPro (Rigaku Oxford Diffraction, 2017) ; _computing_data_reduction ; CrysAlisPro (Rigaku Oxford Diffraction, 2017) ; _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% . _diffrn_ambient_temperature 170 _diffrn_reflns_number 27713 _diffrn_reflns_av_unetI/netI 0.047 _reflns_number_total 5071 _diffrn_reflns_av_R_equivalents 0.036 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 5071 # Theoretical number of reflections is about 10499 _diffrn_reflns_theta_min 1.991 _diffrn_reflns_theta_max 30.588 _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 25.083 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _reflns_limit_h_min -10 _reflns_limit_h_max 10 _reflns_limit_k_min 0 _reflns_limit_k_max 29 _reflns_limit_l_min 0 _reflns_limit_l_max 15 _oxford_diffrn_Wilson_B_factor 3.03 _oxford_diffrn_Wilson_scale 0.27 _atom_sites_solution_primary other #heavy,direct,difmap,geom,iterative # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.51 _refine_diff_density_max 0.35 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # Explicitly named reflections are ALWAYS excluded from R&wR # The values actually used during refinement _oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_restraints 40 _refine_ls_number_parameters 245 _refine_ls_number_reflns 5071 _oxford_refine_ls_R_factor_ref 0.0766 _refine_ls_wR_factor_ref 0.1425 _refine_ls_goodness_of_fit_ref 0.8183 _refine_ls_shift/su_max 0.0043292 _refine_ls_shift/su_mean 0.0002711 # Computed with no filters except I/sigma = -10 _oxford_reflns_number_all 5071 _refine_ls_R_factor_all 0.0766 _refine_ls_wR_factor_all 0.1425 # Computed with no filters except I/sigma = +2 a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 3446 _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_gt 0.1192 _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr #undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 1.36P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Oxford Diffraction, (2010). Supernova User Manual. Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790. Rigaku Oxford Diffraction (2017). CrysAlisPro. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens S1 S 0.40855(6) 0.53181(2) 0.68655(5) 0.0430 1.0000 Uani . . . . . . O2 O 0.59963(18) 0.53443(7) 0.73192(15) 0.0564 1.0000 Uani . . . . . . N3 N 0.3295(2) 0.47107(7) 0.61479(15) 0.0433 1.0000 Uani . . . . . . C4 C 0.3368(2) 0.41230(9) 0.67692(17) 0.0398 1.0000 Uani . . . . . . O5 O 0.3977(2) 0.40524(7) 0.78196(13) 0.0519 1.0000 Uani . . . . . . C6 C 0.2626(2) 0.35566(8) 0.60226(16) 0.0361 1.0000 Uani . . . . . . C7 C 0.2702(3) 0.29357(9) 0.65399(17) 0.0423 1.0000 Uani . . . . . . C8 C 0.2073(3) 0.23964(9) 0.58655(19) 0.0474 1.0000 Uani . . . . . . C9 C 0.1329(3) 0.24720(10) 0.46851(19) 0.0476 1.0000 Uani . . . . . . C10 C 0.1237(3) 0.30902(10) 0.41765(18) 0.0460 1.0000 Uani . . . . . . C11 C 0.1899(2) 0.36304(9) 0.48376(17) 0.0407 1.0000 Uani . . . . . . C12 C 0.2820(2) 0.55017(8) 0.80566(17) 0.0401 1.0000 Uani . . . . . . C13 C 0.0939(3) 0.55590(9) 0.78188(19) 0.0450 1.0000 Uani . . . . . . C14 C -0.0055(2) 0.57188(10) 0.87370(19) 0.0484 1.0000 Uani D . . . . . C15 C 0.08268(19) 0.58087(9) 0.98815(12) 0.0455 1.0000 Uani D . . . . . C17 C 0.2687(3) 0.57378(9) 1.01190(16) 0.0490 1.0000 Uani D . . . . . C18 C 0.3699(3) 0.55899(8) 0.92044(18) 0.0445 1.0000 Uani . . . . . . C19 C 0.3542(2) 0.59678(9) 0.58609(19) 0.0431 1.0000 Uani . . . . . . C20 C 0.4084(3) 0.65900(10) 0.6263(2) 0.0542 1.0000 Uani . . . . . . C21 C 0.3726(3) 0.71216(10) 0.5512(3) 0.0633 1.0000 Uani D . . . . . C22 C 0.2871(3) 0.70188(8) 0.43649(16) 0.0636 1.0000 Uani D . . . . . C24 C 0.2368(3) 0.64090(13) 0.3974(2) 0.0631 1.0000 Uani D . . . . . C25 C 0.2687(3) 0.58703(11) 0.4713(2) 0.0518 1.0000 Uani . . . . . . H71 H 0.3195 0.2892 0.7344 0.0509 1.0000 Uiso R . . . . . H81 H 0.2120 0.1976 0.6221 0.0572 1.0000 Uiso R . . . . . H91 H 0.0906 0.2104 0.4239 0.0576 1.0000 Uiso R . . . . . H101 H 0.0716 0.3150 0.3353 0.0555 1.0000 Uiso R . . . . . H111 H 0.1880 0.4048 0.4487 0.0491 1.0000 Uiso R . . . . . H131 H 0.0365 0.5489 0.7039 0.0532 1.0000 Uiso R . . . . . H141 H -0.1312 0.5753 0.8596 0.0579 1.0000 Uiso R . . . . . H171 H 0.3300 0.5791 1.0910 0.0589 1.0000 Uiso R . . . . . H181 H 0.4978 0.5540 0.9350 0.0545 1.0000 Uiso R . . . . . H201 H 0.4679 0.6649 0.7047 0.0658 1.0000 Uiso R . . . . . H211 H 0.4058 0.7540 0.5772 0.0766 1.0000 Uiso R . . . . . H241 H 0.1793 0.6343 0.3209 0.0749 1.0000 Uiso R . . . . . H251 H 0.2325 0.5454 0.4454 0.0620 1.0000 Uiso R . . . . . F160 F -0.0182(5) 0.5983(3) 1.0807(4) 0.0621 0.447(8) Uani D U P 1 2 . C161 C -0.0247(6) 0.5993(4) 1.0866(6) 0.0640 0.553(8) Uani D U P 1 1 . C230 C 0.2504(11) 0.7585(4) 0.3548(6) 0.0864 0.447(8) Uani D U P 1 2 . F231 F 0.2522(6) 0.75576(19) 0.3587(3) 0.0883 0.553(8) Uani D U P 1 1 . H1611 H 0.0096 0.5702 1.1520 0.1081 0.553(8) Uiso R . P 1 1 . H1613 H 0.0052 0.6438 1.1087 0.1076 0.553(8) Uiso R . P 1 1 . H1612 H -0.1518 0.5958 1.0570 0.1080 0.553(8) Uiso R . P 1 1 . H2302 H 0.1804 0.7427 0.2845 0.1328 0.447(8) Uiso R . P 1 2 . H2301 H 0.1831 0.7904 0.3952 0.1330 0.447(8) Uiso R . P 1 2 . H2303 H 0.3660 0.7753 0.3385 0.1331 0.447(8) Uiso R . P 1 2 . 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 S1 0.0343(2) 0.0326(2) 0.0597(3) -0.00532(19) -0.00324(19) 0.00155(17) O2 0.0329(7) 0.0496(8) 0.0835(11) -0.0105(7) -0.0061(7) 0.0022(6) N3 0.0414(8) 0.0311(7) 0.0552(9) -0.0049(6) -0.0024(7) 0.0022(6) C4 0.0341(8) 0.0329(8) 0.0512(10) -0.0031(7) 0.0005(7) 0.0034(7) O5 0.0551(8) 0.0446(8) 0.0517(8) -0.0049(6) -0.0103(7) 0.0035(6) C6 0.0305(8) 0.0322(8) 0.0457(9) -0.0025(7) 0.0049(7) 0.0024(6) C7 0.0449(10) 0.0377(9) 0.0441(10) 0.0025(7) 0.0050(8) 0.0013(7) C8 0.0555(11) 0.0326(9) 0.0540(11) 0.0024(8) 0.0065(9) -0.0028(8) C9 0.0508(11) 0.0375(10) 0.0539(11) -0.0062(8) 0.0042(9) -0.0058(8) C10 0.0499(11) 0.0422(10) 0.0444(10) -0.0011(8) -0.0002(8) -0.0028(8) C11 0.0404(9) 0.0341(9) 0.0470(10) 0.0027(7) 0.0031(8) 0.0020(7) C12 0.0384(9) 0.0267(8) 0.0527(10) -0.0010(7) -0.0042(8) -0.0012(6) C13 0.0375(9) 0.0428(10) 0.0515(11) -0.0022(8) -0.0081(8) -0.0023(8) C14 0.0431(10) 0.0423(10) 0.0584(12) 0.0009(8) 0.0008(9) -0.0024(8) C15 0.0576(11) 0.0316(9) 0.0475(10) 0.0034(7) 0.0079(9) -0.0036(8) C17 0.0617(12) 0.0328(9) 0.0483(11) 0.0038(7) -0.0107(9) -0.0023(8) C18 0.0429(10) 0.0293(8) 0.0566(11) 0.0029(7) -0.0131(8) 0.0006(7) C19 0.0355(9) 0.0342(9) 0.0612(12) -0.0003(8) 0.0116(8) 0.0021(7) C20 0.0513(12) 0.0385(10) 0.0751(15) -0.0037(10) 0.0166(10) -0.0026(9) C21 0.0633(14) 0.0373(11) 0.0954(19) 0.0040(11) 0.0336(14) -0.0002(9) C22 0.0551(13) 0.0543(13) 0.0884(18) 0.0291(12) 0.0363(13) 0.0133(10) C24 0.0555(13) 0.0671(15) 0.0689(15) 0.0161(12) 0.0167(11) 0.0104(11) C25 0.0457(11) 0.0463(11) 0.0640(13) 0.0021(9) 0.0087(9) 0.0034(9) F160 0.085(4) 0.057(4) 0.049(3) -0.004(3) 0.023(3) 0.001(3) C161 0.081(5) 0.065(6) 0.050(5) -0.000(4) 0.026(4) 0.004(5) C230 0.085(6) 0.079(6) 0.103(7) 0.053(6) 0.042(6) 0.027(6) F231 0.091(3) 0.075(3) 0.105(3) 0.062(3) 0.038(3) 0.024(3) _refine_ls_extinction_method 'None' _oxford_refine_ls_scale 2.178(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 . O2 . 1.4501(14) yes S1 . N3 . 1.5593(15) yes S1 . C12 . 1.776(2) yes S1 . C19 . 1.763(2) yes N3 . C4 . 1.391(2) yes C4 . O5 . 1.227(2) yes C4 . C6 . 1.499(2) yes C6 . C7 . 1.397(2) yes C6 . C11 . 1.391(3) yes C7 . C8 . 1.390(3) yes C7 . H71 . 0.942 no C8 . C9 . 1.390(3) yes C8 . H81 . 0.947 no C9 . C10 . 1.388(3) yes C9 . H91 . 0.939 no C10 . C11 . 1.390(3) yes C10 . H101 . 0.972 no C11 . H111 . 0.941 no C12 . C13 . 1.395(3) yes C12 . C18 . 1.392(3) yes C13 . C14 . 1.386(3) yes C13 . H131 . 0.943 no C14 . C15 . 1.390(3) yes C14 . H141 . 0.930 no C15 . C17 . 1.383(3) yes C15 . C161 . 1.496(8) yes C15 . C17 . 1.383(3) yes C15 . F160 . 1.407(6) yes C17 . C18 . 1.386(3) yes C17 . H171 . 0.959 no C18 . H181 . 0.950 no C19 . C20 . 1.395(3) yes C19 . C25 . 1.388(3) yes C20 . C21 . 1.386(3) yes C20 . H201 . 0.949 no C21 . C22 . 1.389(3) yes C21 . H211 . 0.930 no C22 . C24 . 1.361(3) yes C22 . F231 . 1.415(5) yes C22 . C24 . 1.361(3) yes C22 . C230 . 1.487(9) yes C24 . C25 . 1.387(3) yes C24 . H241 . 0.927 no C25 . H251 . 0.931 no C161 . H1611 . 0.960 no C161 . H1613 . 0.962 no C161 . H1612 . 0.965 no C230 . H2302 . 0.952 no C230 . H2301 . 0.970 no C230 . H2303 . 0.963 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 . S1 . N3 . 120.23(8) yes O2 . S1 . C12 . 108.07(9) yes N3 . S1 . C12 . 111.30(9) yes O2 . S1 . C19 . 109.68(9) yes N3 . S1 . C19 . 102.91(9) yes C12 . S1 . C19 . 103.26(8) yes S1 . N3 . C4 . 115.92(13) yes N3 . C4 . O5 . 125.33(17) yes N3 . C4 . C6 . 113.26(16) yes O5 . C4 . C6 . 121.41(17) yes C4 . C6 . C7 . 118.29(16) yes C4 . C6 . C11 . 122.13(16) yes C7 . C6 . C11 . 119.57(16) yes C6 . C7 . C8 . 119.91(18) yes C6 . C7 . H71 . 118.8 no C8 . C7 . H71 . 121.3 no C7 . C8 . C9 . 120.42(18) yes C7 . C8 . H81 . 119.6 no C9 . C8 . H81 . 119.9 no C8 . C9 . C10 . 119.58(18) yes C8 . C9 . H91 . 119.7 no C10 . C9 . H91 . 120.8 no C9 . C10 . C11 . 120.35(18) yes C9 . C10 . H101 . 120.4 no C11 . C10 . H101 . 119.2 no C6 . C11 . C10 . 120.15(17) yes C6 . C11 . H111 . 119.3 no C10 . C11 . H111 . 120.6 no S1 . C12 . C13 . 118.86(15) yes S1 . C12 . C18 . 120.27(15) yes C13 . C12 . C18 . 120.87(19) yes C12 . C13 . C14 . 119.25(18) yes C12 . C13 . H131 . 119.6 no C14 . C13 . H131 . 121.1 no C13 . C14 . C15 . 119.75(13) yes C13 . C14 . H141 . 120.3 no C15 . C14 . H141 . 119.9 no C14 . C15 . C17 . 120.84(5) yes C14 . C15 . C161 . 119.58(4) yes C17 . C15 . C161 . 119.57(4) yes C14 . C15 . C17 . 120.84(5) yes C14 . C15 . F160 . 119.58(4) yes C17 . C15 . F160 . 119.57(4) yes C15 . C17 . C18 . 119.94(13) yes C15 . C17 . H171 . 121.2 no C18 . C17 . H171 . 118.8 no C12 . C18 . C17 . 119.32(18) yes C12 . C18 . H181 . 119.6 no C17 . C18 . H181 . 121.1 no S1 . C19 . C20 . 116.36(17) yes S1 . C19 . C25 . 122.48(15) yes C20 . C19 . C25 . 121.1(2) yes C19 . C20 . C21 . 119.4(2) yes C19 . C20 . H201 . 120.3 no C21 . C20 . H201 . 120.3 no C20 . C21 . C22 . 119.04(17) yes C20 . C21 . H211 . 120.4 no C22 . C21 . H211 . 120.6 no C21 . C22 . C24 . 121.24(5) yes C21 . C22 . F231 . 119.41(4) yes C24 . C22 . F231 . 119.35(4) yes C21 . C22 . C24 . 121.24(5) yes C21 . C22 . C230 . 119.39(4) yes C24 . C22 . C230 . 119.37(4) yes C22 . C24 . C25 . 120.85(18) yes C22 . C24 . H241 . 121.0 no C25 . C24 . H241 . 118.2 no C19 . C25 . C24 . 118.4(2) yes C19 . C25 . H251 . 120.5 no C24 . C25 . H251 . 121.1 no C15 . C161 . H1611 . 107.6 no C15 . C161 . H1613 . 107.8 no H1611 . C161 . H1613 . 110.8 no C15 . C161 . H1612 . 108.2 no H1611 . C161 . H1612 . 112.2 no H1613 . C161 . H1612 . 110.2 no C22 . C230 . H2302 . 107.1 no C22 . C230 . H2301 . 107.2 no H2302 . C230 . H2301 . 111.3 no C22 . C230 . H2303 . 107.2 no H2302 . C230 . H2303 . 111.7 no H2301 . C230 . H2303 . 112.0 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C14 . H141 . O2 1_455 143 0.93 2.46 3.257(3) yes C17 . H171 . O5 2_667 149 0.96 2.36 3.217(3) yes _iucr_refine_instructions_details ; # # Punched on 10/10/19 at 12:26:22 # #LIST 12 BLOCK SCALE X'S U'S SUMFIX PART(1001, OCC) CONTINUE AND PART(1002, OCC) RIDE C ( 7,X'S) H ( 71,X'S) RIDE C ( 8,X'S) H ( 81,X'S) RIDE C ( 9,X'S) H ( 91,X'S) RIDE C ( 10,X'S) H ( 101,X'S) RIDE C ( 11,X'S) H ( 111,X'S) RIDE C ( 13,X'S) H ( 131,X'S) RIDE C ( 14,X'S) H ( 141,X'S) RIDE C ( 17,X'S) H ( 171,X'S) RIDE C ( 18,X'S) H ( 181,X'S) RIDE C ( 20,X'S) H ( 201,X'S) RIDE C ( 21,X'S) H ( 211,X'S) RIDE C ( 24,X'S) H ( 241,X'S) RIDE C ( 25,X'S) H ( 251,X'S) RIDE C ( 161,X'S) H (1611,X'S) H (1613,X'S) H (1612,X'S) RIDE C ( 230,X'S) H (2302,X'S) H (2301,X'S) H (2303,X'S) END # # Punched on 10/10/19 at 12:26:22 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) DISTANCES 0.0, 0.01 = MEAN F(231) TO C(22), CONT F(160) TO C(15) DISTANCES 0.0, 0.01 = MEAN C(230) TO C(22), CONT C(161) TO C(15) ANGLES 0.0, 0.05 = MEAN F(231) TO C(22) TO C(24), CONT F(231) TO C(22) TO C(21) ANGLES 0.0, 0.05 = MEAN C(230) TO C(22) TO C(24), CONT C(230) TO C(22) TO C(21) ANGLES 0.0, 0.05 = MEAN C(161) TO C(15) TO C(14), CONT C(161) TO C(15) TO C(17) ANGLES 0.0, 0.05 = MEAN F(160) TO C(15) TO C(14), CONT F(160) TO C(15) TO C(17) PLANAR F(231) C(230) C(22) C(24) C(21) C(20) C(19) CONT C(25) PLANAR F(160) C(161) C(15) C(17) C(18) C(13) C(14) CONT C(12) REM DISTANCES 1.35, 0.005 = F(231) TO C(22), REM CONT F(160) TO C(15) REM DISTANCES 1.5, 0.005 = C(230) TO C(22), REM CONT C(161) TO C(15) U(IJ)'S 0.0, 0.010000 = F(160) TO C(161) U(IJ)'S 0.0, 0.010000 = C(230) TO F(231) END ; # looking for ARCHIVE-HKL.CIF _iucr_refine_reflections_details ; # Data was input as F-squared # punching LIST 6 as LIST 6 with all keys set # NBGNXT= 36 #LIST 6 READ NCOEF= 8 TYPE=FIX, F'S = FSQ UNIT=DATA, CHECK=NO L30=NO ARCH=NO STORE NCOEF= 6 OUTPUT INDICES /FO/ SIGMA(/FO/) RATIO/JCODE CORRECTIONS SERIAL CONT INPUT H K L /FO/ SIGMA(/FO/) JCODE CONT CORRECTIONS SERIAL FOR (I4,I4,I4,F10.2,F8.2,F4.0,F7.4,F7.0) END 0 0 1 8.32 3.59 0. 1.0000 0. 0 0 2 8010.03 259.78 0. 1.0000 0. 0 0 -2 7881.78 261.13 0. 1.0000 0. 0 0 2 7979.27 261.60 0. 1.0000 0. 0 0 -2 7814.56 261.77 0. 1.0000 0. 0 0 -2 7732.21 260.65 0. 1.0000 0. 0 0 2 7850.05 260.40 0. 1.0000 0. 0 0 -2 8212.92 260.60 0. 1.0000 0. 0 0 2 7980.96 260.49 0. 1.0000 0. 0 0 3 0.93 9.25 0. 1.0000 0. 0 0 3 1.69 7.82 0. 1.0000 0. 0 0 3 7.34 9.31 0. 1.0000 0. 0 0 3 14.33 9.41 0. 1.0000 0. 0 0 3 9.42 10.09 0. 1.0000 0. 0 0 -3 12.79 11.09 0. 1.0000 0. 0 0 -3 4.17 12.34 0. 1.0000 0. 0 0 -3 -3.61 10.07 0. 1.0000 0. 0 0 3 13.74 10.55 0. 1.0000 0. 0 0 4 5512.83 194.34 0. 1.0000 0. 0 0 -4 5482.80 193.95 0. 1.0000 0. 0 0 4 5817.40 192.18 0. 1.0000 0. 0 0 4 5600.95 191.61 0. 1.0000 0. 0 0 4 5404.41 197.28 0. 1.0000 0. 0 0 -4 5779.42 193.21 0. 1.0000 0. 0 0 4 5824.35 193.77 0. 1.0000 0. 0 0 -4 5575.76 195.11 0. 1.0000 0. 0 0 -5 -5.02 16.45 0. 1.0000 0. 0 0 5 -5.43 13.21 0. 1.0000 0. 0 0 5 4.20 14.31 0. 1.0000 0. 0 0 -5 7.19 17.61 0. 1.0000 0. 0 0 5 -6.35 17.54 0. 1.0000 0. 0 0 5 -1.68 14.31 0. 1.0000 0. 0 0 -5 -1.50 15.21 0. 1.0000 0. 0 0 5 1.59 14.41 0. 1.0000 0. 0 0 6 826.74 44.37 0. 1.0000 0. 0 0 6 908.17 50.80 0. 1.0000 0. 0 0 -6 910.75 45.56 0. 1.0000 0. 0 0 6 839.00 45.09 0. 1.0000 0. 0 0 6 750.73 40.88 0. 1.0000 0. 0 0 -6 808.52 46.71 0. 1.0000 0. 0 0 -6 779.57 47.31 0. 1.0000 0. 0 0 6 819.48 43.33 0. 1.0000 0. 0 0 -7 -12.53 16.66 0. 1.0000 0. 0 0 7 3.92 15.07 0. 1.0000 0. 0 0 -7 7.76 20.20 0. 1.0000 0. 0 0 7 -3.62 14.14 0. 1.0000 0. 0 0 7 -11.34 16.45 0. 1.0000 0. 0 0 7 -5.94 17.57 0. 1.0000 0. 0 0 8 691.12 48.45 0. 1.0000 0. 0 0 -8 542.41 39.83 0. 1.0000 0. 0 0 8 588.36 41.97 0. 1.0000 0. 0 0 8 658.05 39.94 0. 1.0000 0. 0 0 -8 709.52 47.18 0. 1.0000 0. 0 0 9 -11.81 25.05 0. 1.0000 0. 0 0 9 -19.07 23.39 0. 1.0000 0. 0 0 -9 13.52 27.08 0. 1.0000 0. 0 0 -10 2958.03 133.45 0. 1.0000 0. 0 0 10 3164.06 137.44 0. 1.0000 0. 0 0 -11 33.33 31.48 0. 1.0000 0. 0 0 11 -36.51 30.31 0. 1.0000 0. 0 0 12 166.19 36.68 0. 1.0000 0. 0 0 12 98.88 28.71 0. 1.0000 0. 0 0 13 16.84 31.97 0. 1.0000 0. 0 0 13 -16.61 29.25 0. 1.0000 0. 0 0 14 -17.79 32.40 0. 1.0000 0. 0 0 14 -12.01 34.54 0. 1.0000 0. 0 -1 1 8059.61 262.12 0. 1.0000 0. 0 -1 2 9994.20 330.04 0. 1.0000 0. 0 -1 -2 10260.70 328.24 0. 1.0000 0. 0 -1 2 10165.40 329.00 0. 1.0000 0. 0 -1 -2 9959.37 327.83 0. 1.0000 0. 0 1 -2 10085.90 330.57 0. 1.0000 0. 0 1 2 9916.38 327.62 0. 1.0000 0. 0 1 -2 9925.24 330.30 0. 1.0000 0. 0 1 -2 9927.73 326.91 0. 1.0000 0. 0 1 2 10183.20 327.60 0. 1.0000 0. 0 1 2 10315.10 329.51 0. 1.0000 0. 0 -1 -2 10113.50 330.89 0. 1.0000 0. 0 1 -2 10094.60 329.50 0. 1.0000 0. 0 1 2 10078.50 330.30 0. 1.0000 0. 0 -1 2 9970.17 327.13 0. 1.0000 0. 0 -1 -3 13370.70 292.57 0. 1.0000 0. 0 1 3 13404.30 294.87 0. 1.0000 0. 0 1 3 13586.00 292.44 0. 1.0000 0. 0 -1 -3 13708.10 298.95 0. 1.0000 0. 0 -1 3 13143.70 289.79 0. 1.0000 0. 0 -1 3 13528.70 294.30 0. 1.0000 0. 0 1 -3 13480.20 297.92 0. 1.0000 0. 0 1 3 13448.20 296.88 0. 1.0000 0. 0 1 3 13470.20 296.44 0. 1.0000 0. 0 -1 3 13172.60 291.89 0. 1.0000 0. 0 -1 -3 13459.80 294.20 0. 1.0000 0. 0 1 3 13356.00 292.11 0. 1.0000 0. 0 -1 3 13382.90 297.93 0. 1.0000 0. 0 1 -3 13148.80 297.02 0. 1.0000 0. 0 -1 4 3183.46 117.32 0. 1.0000 0. 0 -1 4 3119.17 114.71 0. 1.0000 0. 0 -1 -4 3208.81 117.66 0. 1.0000 0. 0 -1 -4 3212.14 113.11 0. 1.0000 0. 0 -1 4 3135.31 113.24 0. 1.0000 0. 0 -1 4 3081.94 110.83 0. 1.0000 0. 0 1 4 3315.93 114.89 0. 1.0000 0. 0 -1 -4 3155.82 114.74 0. 1.0000 0. 0 1 4 3202.77 115.77 0. 1.0000 0. 0 -1 4 3123.22 112.75 0. 1.0000 0. 0 1 4 3166.62 112.39 0. 1.0000 0. 0 1 4 3126.61 115.37 0. 1.0000 0. 0 1 -4 3192.24 117.32 0. 1.0000 0. 0 1 -4 3120.88 116.53 0. 1.0000 0. 0 1 5 13.90 15.79 0. 1.0000 0. 0 -1 5 18.45 13.88 0. 1.0000 0. 0 -1 5 24.45 13.66 0. 1.0000 0. 0 -1 -5 12.70 14.87 0. 1.0000 0. 0 1 5 17.32 15.29 0. 1.0000 0. 0 -1 -5 30.19 19.49 0. 1.0000 0. 0 1 5 5.34 13.66 0. 1.0000 0. 0 1 -5 -1.92 18.62 0. 1.0000 0. 0 -1 5 26.47 15.21 0. 1.0000 0. 0 -1 5 14.43 14.67 0. 1.0000 0. 0 1 -5 16.22 16.69 0. 1.0000 0. 0 1 -5 14.47 19.06 0. 1.0000 0. 0 1 5 62.20 16.71 0. 1.0000 0. 0 -1 5 42.18 16.90 0. 1.0000 0. 0 -1 -5 -2.01 18.22 0. 1.0000 0. 0 1 6 6562.96 239.01 0. 1.0000 0. 0 1 6 6765.67 231.68 0. 1.0000 0. 0 -1 -6 6509.80 233.25 0. 1.0000 0. 0 -1 6 6700.27 232.05 0. 1.0000 0. 0 -1 6 6780.28 230.93 0. 1.0000 0. 0 1 -6 6599.69 234.65 0. 1.0000 0. 0 -1 6 6435.75 235.98 0. 1.0000 0. 0 1 -6 6518.98 231.61 0. 1.0000 0. 0 -1 6 6598.56 227.64 0. 1.0000 0. 0 1 -6 6570.70 236.10 0. 1.0000 0. 0 1 6 6719.93 231.78 0. 1.0000 0. 0 1 6 6556.43 233.14 0. 1.0000 0. 0 -1 -6 6745.99 230.14 0. 1.0000 0. 0 1 6 6643.06 227.92 0. 1.0000 0. 0 1 6 6670.88 229.78 0. 1.0000 0. 0 -1 6 6566.63 228.85 0. 1.0000 0. 0 -1 7 44.69 14.23 0. 1.0000 0. 0 1 -7 37.52 18.16 0. 1.0000 0. 0 -1 7 46.45 17.88 0. 1.0000 0. 0 1 7 85.07 21.10 0. 1.0000 0. 0 -1 7 40.27 19.08 0. 1.0000 0. 0 1 7 73.50 17.55 0. 1.0000 0. 0 1 7 79.53 19.16 0. 1.0000 0. 0 -1 -7 69.95 18.26 0. 1.0000 0. 0 1 -7 79.01 24.63 0. 1.0000 0. 0 1 -7 116.39 23.15 0. 1.0000 0. 0 -1 7 93.97 17.96 0. 1.0000 0. 0 -1 -7 105.22 23.50 0. 1.0000 0. 0 1 7 43.38 20.54 0. 1.0000 0. 0 1 8 47.75 18.49 0. 1.0000 0. 0 1 8 61.13 22.22 0. 1.0000 0. 0 -1 8 35.99 19.96 0. 1.0000 0. 0 -1 8 48.92 21.10 0. 1.0000 0. 0 1 -8 71.87 25.85 0. 1.0000 0. 0 -1 -8 62.42 24.35 0. 1.0000 0. 0 -1 -8 32.03 17.37 0. 1.0000 0. 0 1 8 50.95 19.81 0. 1.0000 0. 0 1 -8 55.03 21.48 0. 1.0000 0. 0 1 8 87.93 24.75 0. 1.0000 0. 0 -1 9 726.28 54.48 0. 1.0000 0. 0 1 -9 938.66 59.67 0. 1.0000 0. 0 1 9 790.26 57.93 0. 1.0000 0. 0 -1 -9 729.86 53.76 0. 1.0000 0. 0 1 9 932.54 55.55 0. 1.0000 0. 0 -1 10 48.92 27.10 0. 1.0000 0. 0 -1 -10 57.90 31.82 0. 1.0000 0. 0 -1 10 21.69 26.40 0. 1.0000 0. 0 1 10 12.97 27.23 0. 1.0000 0. 0 1 10 76.32 28.65 0. 1.0000 0. 0 1 -10 3.93 30.09 0. 1.0000 0. 0 1 11 429.24 47.69 0. 1.0000 0. 0 -1 11 351.91 43.09 0. 1.0000 0. 0 1 -11 394.26 47.68 0. 1.0000 0. 0 -1 11 459.91 51.22 0. 1.0000 0. 0 -1 12 36.37 27.45 0. 1.0000 0. 0 1 -12 -42.40 34.15 0. 1.0000 0. 0 1 12 5.06 27.05 0. 1.0000 0. 0 -1 12 5.23 27.61 0. 1.0000 0. 0 -1 13 412.94 51.36 0. 1.0000 0. 0 1 13 410.79 49.24 0. 1.0000 0. 0 -1 13 371.67 49.72 0. 1.0000 0. 0 1 13 558.84 59.25 0. 1.0000 0. 0 -1 14 -5.99 29.74 0. 1.0000 0. 0 -1 14 12.05 30.30 0. 1.0000 0. 0 1 14 -17.93 30.83 0. 1.0000 0. 0 -2 0 26210.90 847.08 0. 1.0000 0. 0 2 0 26540.30 847.38 0. 1.0000 0. 0 2 -1 101.90 9.45 0. 1.0000 0. 0 2 1 337.02 12.42 0. 1.0000 0. 0 -2 1 289.59 12.45 0. 1.0000 0. 0 -2 1 999.93 15.72 0. 1.0000 0. 0 2 1 126.79 10.16 0. 1.0000 0. 0 2 -1 278.92 9.95 0. 1.0000 0. 0 -2 1 55.69 9.15 0. 1.0000 0. 0 -2 1 12.22 7.63 0. 1.0000 0. 0 -2 -1 815.79 15.00 0. 1.0000 0. 0 2 -2 43630.90 454.10 0. 1.0000 0. 0 -2 2 46824.00 472.38 0. 1.0000 0. 0 -2 2 44442.70 453.27 0. 1.0000 0. 0 -2 -2 44694.30 454.58 0. 1.0000 0. 0 2 2 46509.30 469.01 0. 1.0000 0. 0 -2 -2 43682.30 456.38 0. 1.0000 0. 0 2 2 45334.90 468.35 0. 1.0000 0. 0 2 2 45946.90 465.72 0. 1.0000 0. 0 2 2 45096.50 457.97 0. 1.0000 0. 0 -2 2 43986.70 470.49 0. 1.0000 0. 0 2 2 46435.50 461.50 0. 1.0000 0. 0 2 -2 46234.90 470.28 0. 1.0000 0. 0 2 -2 46167.60 469.34 0. 1.0000 0. 0 2 -2 44740.20 466.77 0. 1.0000 0. 0 -2 -2 44215.30 471.53 0. 1.0000 0. 0 -2 2 46851.60 467.12 0. 1.0000 0. 0 2 -2 45125.40 451.06 0. 1.0000 0. 0 2 2 45523.80 456.40 0. 1.0000 0. 0 -2 2 45196.90 451.34 0. 1.0000 0. 0 2 3 660.60 28.58 0. 1.0000 0. 0 -2 3 685.85 27.25 0. 1.0000 0. 0 2 3 629.38 28.51 0. 1.0000 0. 0 2 3 718.99 32.79 0. 1.0000 0. 0 2 -3 668.91 33.77 0. 1.0000 0. 0 -2 3 640.63 30.39 0. 1.0000 0. 0 2 -3 722.21 32.69 0. 1.0000 0. 0 2 -3 646.37 27.09 0. 1.0000 0. 0 -2 3 699.66 32.77 0. 1.0000 0. 0 2 -3 668.60 33.60 0. 1.0000 0. 0 -2 -3 725.01 29.93 0. 1.0000 0. 0 2 3 757.34 33.72 0. 1.0000 0. 0 -2 3 595.18 32.52 0. 1.0000 0. 0 2 3 685.25 28.27 0. 1.0000 0. 0 -2 -3 630.68 33.71 0. 1.0000 0. 0 2 3 644.44 31.18 0. 1.0000 0. 0 -2 3 637.18 27.49 0. 1.0000 0. 0 2 3 692.62 29.77 0. 1.0000 0. 0 2 3 712.47 32.73 0. 1.0000 0. 0 -2 4 10636.30 349.00 0. 1.0000 0. 0 2 -4 10859.80 355.77 0. 1.0000 0. 0 2 4 10643.40 354.41 0. 1.0000 0. 0 -2 4 10360.20 354.31 0. 1.0000 0. 0 -2 4 10712.60 351.99 0. 1.0000 0. 0 2 -4 10306.10 353.64 0. 1.0000 0. 0 2 4 10565.00 352.42 0. 1.0000 0. 0 -2 4 10524.10 346.83 0. 1.0000 0. 0 2 -4 10612.00 353.62 0. 1.0000 0. 0 -2 4 9975.82 356.20 0. 1.0000 0. 0 2 4 10594.40 351.34 0. 1.0000 0. 0 2 4 10826.50 354.15 0. 1.0000 0. 0 2 4 10404.80 349.04 0. 1.0000 0. 0 2 4 10821.10 355.23 0. 1.0000 0. 0 2 4 10893.50 349.66 0. 1.0000 0. 0 -2 -4 10723.10 351.30 0. 1.0000 0. 0 -2 4 10375.20 347.49 0. 1.0000 0. 0 -2 -4 10743.20 356.71 0. 1.0000 0. 0 2 -4 10631.60 356.37 0. 1.0000 0. 0 2 5 31.48 17.99 0. 1.0000 0. 0 -2 5 10.47 14.01 0. 1.0000 0. 0 -2 5 38.67 15.50 0. 1.0000 0. 0 -2 -5 4.21 18.82 0. 1.0000 0. 0 -2 5 11.80 11.15 0. 1.0000 0. 0 2 -5 26.69 22.38 0. 1.0000 0. 0 2 5 8.92 15.95 0. 1.0000 0. 0 -2 5 29.93 14.49 0. 1.0000 0. 0 2 5 -11.37 18.20 0. 1.0000 0. 0 2 5 7.62 14.58 0. 1.0000 0. 0 2 5 13.75 13.14 0. 1.0000 0. 0 2 -5 25.41 19.73 0. 1.0000 0. 0 -2 5 15.74 12.20 0. 1.0000 0. 0 2 5 10.93 15.56 0. 1.0000 0. 0 -2 -5 6.22 17.17 0. 1.0000 0. 0 -2 5 18.08 14.20 0. 1.0000 0. 0 -2 6 1053.87 47.24 0. 1.0000 0. 0 2 6 1123.67 53.53 0. 1.0000 0. 0 -2 -6 1099.48 58.53 0. 1.0000 0. 0 2 -6 1123.35 59.78 0. 1.0000 0. 0 -2 -6 1093.07 54.32 0. 1.0000 0. 0 -2 6 989.83 54.91 0. 1.0000 0. 0 2 -6 1026.18 56.83 0. 1.0000 0. 0 -2 6 1222.72 54.82 0. 1.0000 0. 0 -2 6 1014.06 47.77 0. 1.0000 0. 0 2 6 1080.98 57.13 0. 1.0000 0. 0 2 6 1093.75 55.02 0. 1.0000 0. 0 2 6 1138.63 53.51 0. 1.0000 0. 0 -2 6 1159.75 52.29 0. 1.0000 0. 0 -2 6 1150.89 51.60 0. 1.0000 0. 0 -2 7 304.47 30.38 0. 1.0000 0. 0 -2 -7 365.43 34.08 0. 1.0000 0. 0 -2 7 323.29 27.39 0. 1.0000 0. 0 -2 7 317.45 32.96 0. 1.0000 0. 0 2 7 361.92 28.85 0. 1.0000 0. 0 2 7 310.67 30.99 0. 1.0000 0. 0 -2 7 331.89 25.03 0. 1.0000 0. 0 2 7 322.59 30.73 0. 1.0000 0. 0 2 -7 318.77 30.89 0. 1.0000 0. 0 2 -7 346.37 34.07 0. 1.0000 0. 0 2 -7 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239.90 52.56 0. 1.0000 0. -10 7 1 114.73 50.82 0. 1.0000 0. 10 7 -1 102.21 43.74 0. 1.0000 0. -10 7 0 67.05 46.16 0. 1.0000 0. 10 7 0 29.23 36.30 0. 1.0000 0. -10 7 -1 46.81 46.98 0. 1.0000 0. 10 -8 -4 -29.23 42.04 0. 1.0000 0. -10 8 3 41.92 47.10 0. 1.0000 0. 10 -8 -3 42.72 38.49 0. 1.0000 0. -10 8 2 -6.92 45.98 0. 1.0000 0. -10 8 1 158.05 49.76 0. 1.0000 0. -10 8 0 88.83 45.47 0. 1.0000 0. -10 8 -1 683.21 74.20 0. 1.0000 0. 10 -9 -3 -49.84 41.75 0. 1.0000 0. 10 9 -3 35.93 37.95 0. 1.0000 0. 10 10 -2 7.08 37.83 0. 1.0000 0. -512 # 28174 reflections output ; # end of ARCHIVE-HKL.CIF