# Electronic Supplementary Material (ESI) for RSC Advances. # This journal is © The Royal Society of Chemistry 2019 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_sjf_170512_2 _database_code_depnum_ccdc_archive 'CCDC 1552229' _audit_update_record ; 2017-05-25 deposited with the CCDC. 2019-05-28 downloaded from the CCDC. ; _audit_creation_date 2017-05-15 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335) ; _chemical_formula_moiety 'C18 H14 O6' _chemical_formula_sum 'C18 H14 O6' _chemical_formula_weight 326.31 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_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _symmetry_Int_Tables_number 2 _cell_length_a 9.1056(6) _cell_length_b 11.7060(8) _cell_length_c 14.8314(8) _cell_angle_alpha 78.547(5) _cell_angle_beta 77.009(5) _cell_angle_gamma 73.528(6) _cell_volume 1461.74(17) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4930 _cell_measurement_temperature 100 _cell_measurement_theta_max 71.9820 _cell_measurement_theta_min 4.0240 _exptl_absorpt_coefficient_mu 0.944 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.47032 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.4826 _exptl_crystal_description block _exptl_crystal_F_000 682.5671 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _diffrn_reflns_av_R_equivalents 0.0611 _diffrn_reflns_av_unetI/netI 0.0586 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 11521 _diffrn_reflns_theta_full 67.0771 _diffrn_reflns_theta_max 67.08 _diffrn_reflns_theta_min 3.09 _diffrn_ambient_temperature 100 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.2417 _diffrn_detector_type Onyx _diffrn_measured_fraction_theta_full 0.9971 _diffrn_measured_fraction_theta_max 0.9971 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 33.00 104.00 1.00 3.00 -- 44.40 57.00 30.00 71 2 \w 96.00 174.00 1.00 10.00 -- 100.00 125.00 30.00 78 3 \w 75.00 114.00 1.00 3.00 -- 44.40 125.00-180.00 39 4 \w 74.00 173.00 1.00 10.00 -- 100.00 125.00-120.00 99 5 \w 86.00 118.00 1.00 10.00 -- 100.00 -45.00-120.00 32 6 \w 48.00 114.00 1.00 10.00 -- 100.00 -30.00 -30.00 66 7 \w 63.00 121.00 1.00 10.00 -- 100.00-125.00 120.00 58 8 \w 91.00 123.00 1.00 10.00 -- 100.00 -61.00 120.00 32 9 \w 31.00 56.00 1.00 10.00 -- 100.00-125.00 30.00 25 10 \w 27.00 120.00 1.00 10.00 -- 100.00-125.00 0.00 93 11 \w 43.00 101.00 1.00 10.00 -- 100.00 -94.00-180.00 58 12 \w 17.00 77.00 1.00 10.00 -- 100.00 -94.00 30.00 60 13 \w 22.00 139.00 1.00 10.00 -- 100.00 -15.00 90.00 117 14 \w -66.00 25.00 1.00 3.00 -- -44.40 57.00 -30.00 91 15 \w -69.00 19.00 1.00 3.00 -- -44.40 57.00-150.00 88 16 \w -89.00 -40.00 1.00 10.00 -- -90.00 61.00-150.00 49 17 \w -129.00 -86.00 1.00 10.00 -- -90.00 15.00 -90.00 43 18 \w -125.00 -88.00 1.00 3.00 -- -44.40 -99.00 120.00 37 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Onyx, Nova' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0981891000 _diffrn_orient_matrix_UB_12 0.1312628000 _diffrn_orient_matrix_UB_13 -0.0106332000 _diffrn_orient_matrix_UB_21 -0.1466552000 _diffrn_orient_matrix_UB_22 -0.0422310000 _diffrn_orient_matrix_UB_23 0.0511684000 _diffrn_orient_matrix_UB_31 0.0318110000 _diffrn_orient_matrix_UB_32 0.0148720000 _diffrn_orient_matrix_UB_33 0.0942009000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'Nova (Cu) X-ray Source' _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 10 _reflns_limit_h_min -10 _reflns_limit_k_max 13 _reflns_limit_k_min -13 _reflns_limit_l_max 17 _reflns_limit_l_min 0 _reflns_number_gt 4161 _reflns_number_total 5184 _reflns_odcompleteness_completeness 99.71 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _reflns_threshold_expression I>=2u(I) _computing_cell_refinement 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _computing_structure_solution 'XS (Sheldrick, 2008)' _refine_diff_density_max 0.4364 _refine_diff_density_min -0.4025 _refine_diff_density_rms 0.0936 _refine_ls_d_res_high 0.8370 _refine_ls_d_res_low 14.3006 _refine_ls_goodness_of_fit_ref 1.0177 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 44 _refine_ls_number_parameters 439 _refine_ls_number_reflns 5184 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0764 _refine_ls_R_factor_gt 0.0641 _refine_ls_restrained_S_all 1.0177 _refine_ls_shift/su_max 0.0009 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1489P)^2^+0.4372P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1851 _refine_ls_wR_factor_ref 0.2124 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C34(H34), C40(H40), C38(H38), C46(H46), C41(H41), C37(H37), C26(H26), C0aa(H0aa), C42(H42), C35(H35) 2.b Idealised Me refined as rotating group: C32(H32a,H32b,H32c), C36(H36a,H36b,H36c), C43(H43a,H43b,H43c), C44(H44a,H44b, H44c), C45(H45a,H45b,H45c), C47(H47a,H47b,H47c) ; _atom_sites_solution_primary direct 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_refinement_flags_posn O1 O 0.3026(2) 0.89373(15) 0.38384(12) 0.0280(4) Uani 1.000000 . O2 O 0.7256(2) 0.65625(16) 0.90117(12) 0.0267(4) Uani 1.000000 . O3 O 0.0845(2) 1.15622(16) 0.54811(13) 0.0308(4) Uani 1.000000 . O4 O 0.7391(2) 0.56007(16) 0.44673(12) 0.0286(4) Uani 1.000000 . O5 O 0.8430(2) 0.33297(16) 1.06639(13) 0.0295(4) Uani 1.000000 . O6 O 0.5207(2) 0.67557(16) 0.33130(12) 0.0292(4) Uani 1.000000 . O7 O 0.7273(2) 0.63801(16) 0.60627(13) 0.0313(4) Uani 1.000000 . O8 O 0.1767(2) 0.83593(17) 1.12960(13) 0.0328(5) Uani 1.000000 . O9 O 0.2486(2) 0.96656(17) 0.96779(13) 0.0334(5) Uani 1.000000 . O10 O 0.6302(2) 0.38868(17) 1.17072(13) 0.0340(5) Uani 1.000000 . O11 O 0.5305(2) 0.88770(17) 0.84311(13) 0.0325(5) Uani 1.000000 . O12 O 0.2468(2) 1.06976(17) 0.64822(13) 0.0352(5) Uani 1.000000 . C13 C 0.7741(3) 0.5464(2) 0.95211(17) 0.0278(6) Uani 1.000000 . C14 C 0.2241(3) 0.9866(2) 0.43346(18) 0.0268(6) Uani 1.000000 . C15 C 0.6268(3) 0.6622(2) 0.46979(17) 0.0260(6) Uani 1.000000 . C16 C 0.3130(3) 0.7856(2) 1.07470(18) 0.0284(6) Uani 1.000000 . C17 C 0.9440(3) 0.3535(2) 0.98418(18) 0.0283(6) Uani 1.000000 . C18 C 0.6737(3) 0.5269(2) 1.03216(17) 0.0259(6) Uani 1.000000 . C19 C 0.4078(3) 0.8707(2) 0.51594(17) 0.0265(5) Uani 1.000000 . C20 C 0.5452(3) 0.6338(2) 1.03548(18) 0.0270(6) Uani 1.000000 . C21 C 0.0334(3) 1.1667(2) 0.46530(19) 0.0287(6) Uani 1.000000 . C22 C 0.2107(3) 1.0660(2) 0.57618(19) 0.0285(6) Uani 1.000000 . C23 C 0.2803(3) 0.9776(2) 0.51305(18) 0.0271(6) Uani 1.000000 . C24 C 0.1000(3) 1.0812(2) 0.40327(19) 0.0285(6) Uani 1.000000 . C25 C 0.5214(3) 0.7191(2) 0.41048(17) 0.0259(5) Uani 1.000000 . C26 C 1.0287(3) 0.4797(3) 0.84191(19) 0.0305(6) Uani 1.000000 . C27 C 0.9177(3) 0.4622(2) 0.92292(18) 0.0278(6) Uani 1.000000 . C28 C 0.4894(3) 0.8210(2) 0.92680(18) 0.0282(6) Uani 1.000000 . C29 C 0.5830(3) 0.7079(2) 0.95360(18) 0.0276(6) Uani 1.000000 . C30 C 0.6202(3) 0.7068(2) 0.55353(18) 0.0267(6) Uani 1.000000 . C31 C 0.7050(3) 0.4160(2) 1.09629(18) 0.0269(6) Uani 1.000000 . C32 C 0.1367(3) 0.7711(3) 1.21942(19) 0.0348(6) Uani 1.000000 . C33 C 0.4138(3) 0.8237(2) 0.43552(18) 0.0258(5) Uani 1.000000 . C34 C 0.5099(3) 0.8110(2) 0.57763(18) 0.0269(6) Uani 1.000000 . C35 C 1.0781(3) 0.2626(2) 0.9645(2) 0.0338(6) Uani 1.000000 . C36 C 0.1749(4) 0.9733(3) 0.8894(2) 0.0379(7) Uani 1.000000 . C37 C 0.4083(3) 0.6729(2) 1.09871(18) 0.0279(6) Uani 1.000000 . C38 C -0.0777(3) 1.1947(3) 0.3004(2) 0.0354(6) Uani 1.000000 . C39 C 0.3500(3) 0.8575(2) 0.98862(18) 0.0280(6) Uani 1.000000 . C40 C 0.0422(3) 1.0968(2) 0.32068(19) 0.0310(6) Uani 1.000000 . C41 C -0.0883(3) 1.2643(2) 0.4455(2) 0.0327(6) Uani 1.000000 . C42 C 1.1840(3) 0.2803(3) 0.8836(2) 0.0349(7) Uani 1.000000 . C43 C 0.8890(3) 0.5831(2) 0.40928(19) 0.0317(6) Uani 1.000000 . C44 C 0.7112(3) 0.6652(3) 0.69820(19) 0.0324(6) Uani 1.000000 . C45 C 0.4691(3) 0.5657(2) 0.35122(19) 0.0325(6) Uani 1.000000 . C46 C -0.1427(3) 1.2789(2) 0.3630(2) 0.0341(6) Uani 1.000000 . C47 C 0.5728(4) 0.9934(3) 0.8529(2) 0.0410(7) Uani 1.000000 . C0aa C 1.1610(3) 0.3888(3) 0.8229(2) 0.0340(6) Uani 1.000000 . H34 H 0.5044(3) 0.8404(2) 0.63391(18) 0.0323(7) Uiso 1.000000 R H40 H 0.0859(3) 1.0397(2) 0.27840(19) 0.0372(7) Uiso 1.000000 R H38 H -0.1163(3) 1.2052(3) 0.2441(2) 0.0425(8) Uiso 1.000000 R H46 H -0.2249(3) 1.3466(2) 0.3486(2) 0.0409(8) Uiso 1.000000 R H41 H -0.1341(3) 1.3208(2) 0.4882(2) 0.0393(7) Uiso 1.000000 R H37 H 0.3818(3) 0.6239(2) 1.15604(18) 0.0334(7) Uiso 1.000000 R H26 H 1.0126(3) 0.5536(3) 0.80060(19) 0.0366(7) Uiso 1.000000 R H0aa H 1.2366(3) 0.4001(3) 0.7685(2) 0.0408(8) Uiso 1.000000 R H42 H 1.2740(3) 0.2174(3) 0.8689(2) 0.0418(8) Uiso 1.000000 R H35 H 1.0966(3) 0.1893(2) 1.0062(2) 0.0405(8) Uiso 1.000000 R H32a H 0.129(3) 0.6915(8) 1.2126(2) 0.0521(9) Uiso 1.000000 GR H32b H 0.2171(13) 0.7618(17) 1.2564(6) 0.0521(9) Uiso 1.000000 GR H32c H 0.0363(13) 0.8154(10) 1.2512(6) 0.0521(9) Uiso 1.000000 GR H36a H 0.2444(12) 0.993(2) 0.8309(2) 0.0568(10) Uiso 1.000000 GR H36b H 0.153(2) 0.8957(7) 0.8903(9) 0.0568(10) Uiso 1.000000 GR H36c H 0.0772(14) 1.0363(14) 0.8938(9) 0.0568(10) Uiso 1.000000 GR H43a H 0.8807(6) 0.6476(13) 0.3559(9) 0.0475(9) Uiso 1.000000 GR H43b H 0.9267(11) 0.6075(18) 0.4576(5) 0.0475(9) Uiso 1.000000 GR H43c H 0.9621(7) 0.5098(6) 0.3887(14) 0.0475(9) Uiso 1.000000 GR H44a H 0.731(2) 0.7443(9) 0.69405(19) 0.0486(9) Uiso 1.000000 GR H44b H 0.6054(8) 0.6661(19) 0.7322(5) 0.0486(9) Uiso 1.000000 GR H44c H 0.7863(17) 0.6038(11) 0.7315(5) 0.0486(9) Uiso 1.000000 GR H45a H 0.491(2) 0.5300(10) 0.2937(4) 0.0487(9) Uiso 1.000000 GR H45b H 0.5245(18) 0.5088(8) 0.3979(11) 0.0487(9) Uiso 1.000000 GR H45c H 0.3569(6) 0.5838(4) 0.3756(14) 0.0487(9) Uiso 1.000000 GR H47a H 0.590(3) 1.0421(11) 0.7914(3) 0.0615(11) Uiso 1.000000 GR H47b H 0.4887(13) 1.0408(11) 0.8947(14) 0.0615(11) Uiso 1.000000 GR H47c H 0.6684(16) 0.9694(3) 0.8792(16) 0.0615(11) Uiso 1.000000 GR loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0325(10) 0.0236(9) 0.0238(9) 0.0037(7) -0.0070(7) -0.0072(7) O2 0.0277(10) 0.0248(9) 0.0233(9) 0.0015(7) -0.0049(7) -0.0046(7) O3 0.0342(10) 0.0242(9) 0.0305(10) 0.0018(8) -0.0058(8) -0.0087(7) O4 0.0279(10) 0.0241(9) 0.0306(10) 0.0014(7) -0.0053(8) -0.0083(7) O5 0.0337(10) 0.0220(9) 0.0285(10) 0.0035(7) -0.0078(8) -0.0062(7) O6 0.0374(10) 0.0262(9) 0.0230(9) -0.0012(8) -0.0071(8) -0.0089(7) O7 0.0340(10) 0.0308(10) 0.0260(10) 0.0036(8) -0.0106(8) -0.0082(7) O8 0.0301(10) 0.0309(10) 0.0306(10) 0.0054(8) -0.0047(8) -0.0081(8) O9 0.0364(11) 0.0253(9) 0.0325(10) 0.0093(8) -0.0134(8) -0.0076(8) O10 0.0412(11) 0.0288(10) 0.0266(10) -0.0015(8) -0.0051(9) -0.0035(8) O11 0.0404(11) 0.0282(10) 0.0246(10) -0.0000(8) -0.0083(8) -0.0036(7) O12 0.0433(12) 0.0310(10) 0.0293(11) 0.0007(9) -0.0103(9) -0.0101(8) C13 0.0370(14) 0.0212(12) 0.0227(13) 0.0039(10) -0.0119(11) -0.0064(10) C14 0.0281(13) 0.0229(12) 0.0256(13) -0.0016(10) -0.0010(10) -0.0061(10) C15 0.0291(13) 0.0214(12) 0.0253(13) -0.0016(10) -0.0037(10) -0.0060(10) C16 0.0281(13) 0.0294(13) 0.0261(13) 0.0011(11) -0.0072(10) -0.0101(10) C17 0.0328(14) 0.0250(13) 0.0279(14) -0.0007(11) -0.0113(11) -0.0086(10) C18 0.0326(14) 0.0211(12) 0.0228(13) 0.0011(10) -0.0103(11) -0.0061(10) C19 0.0303(13) 0.0232(12) 0.0229(13) -0.0026(10) -0.0021(10) -0.0055(10) C20 0.0339(14) 0.0230(12) 0.0233(13) 0.0001(10) -0.0106(11) -0.0059(10) C21 0.0304(14) 0.0246(13) 0.0280(13) -0.0041(11) -0.0030(11) -0.0029(10) C22 0.0333(14) 0.0217(12) 0.0277(14) -0.0022(11) -0.0046(11) -0.0046(10) C23 0.0308(14) 0.0236(12) 0.0245(13) -0.0031(11) -0.0039(11) -0.0044(10) C24 0.0304(14) 0.0240(13) 0.0278(14) -0.0029(11) -0.0027(11) -0.0045(10) C25 0.0297(13) 0.0247(12) 0.0204(12) -0.0021(10) -0.0021(10) -0.0059(10) C26 0.0334(14) 0.0318(14) 0.0265(13) -0.0009(11) -0.0095(11) -0.0105(11) C27 0.0334(14) 0.0235(12) 0.0272(13) 0.0013(11) -0.0132(11) -0.0085(10) C28 0.0355(14) 0.0261(13) 0.0217(13) 0.0010(11) -0.0111(11) -0.0062(10) C29 0.0294(13) 0.0275(13) 0.0243(13) 0.0016(11) -0.0078(10) -0.0096(10) C30 0.0298(13) 0.0247(12) 0.0254(13) -0.0045(10) -0.0074(10) -0.0036(10) C31 0.0300(13) 0.0239(12) 0.0272(14) -0.0009(10) -0.0099(11) -0.0080(10) C32 0.0330(15) 0.0359(15) 0.0296(15) 0.0003(12) -0.0018(12) -0.0088(11) C33 0.0289(13) 0.0231(12) 0.0239(13) -0.0025(10) -0.0060(10) -0.0042(10) C34 0.0302(13) 0.0270(12) 0.0233(13) -0.0048(11) -0.0041(10) -0.0073(10) C35 0.0380(15) 0.0248(13) 0.0390(16) 0.0020(11) -0.0141(13) -0.0120(11) C36 0.0386(16) 0.0313(14) 0.0421(17) 0.0059(12) -0.0207(13) -0.0076(12) C37 0.0324(14) 0.0257(13) 0.0230(13) 0.0008(11) -0.0082(11) -0.0057(10) C38 0.0389(16) 0.0311(14) 0.0323(15) -0.0023(12) -0.0102(12) -0.0009(11) C39 0.0309(14) 0.0235(13) 0.0279(14) 0.0035(10) -0.0117(11) -0.0074(10) C40 0.0311(14) 0.0296(13) 0.0289(14) -0.0037(11) -0.0029(11) -0.0053(11) C41 0.0334(14) 0.0244(13) 0.0374(15) -0.0023(11) -0.0043(12) -0.0070(11) C42 0.0336(15) 0.0312(14) 0.0390(16) 0.0049(11) -0.0104(12) -0.0178(12) C43 0.0309(14) 0.0308(14) 0.0308(14) -0.0001(11) -0.0050(11) -0.0100(11) C44 0.0360(15) 0.0361(14) 0.0237(13) -0.0014(12) -0.0079(11) -0.0091(11) C45 0.0419(16) 0.0280(13) 0.0283(14) -0.0048(12) -0.0099(12) -0.0075(10) C46 0.0310(14) 0.0252(13) 0.0404(16) -0.0008(11) -0.0068(12) -0.0004(11) C47 0.0508(19) 0.0304(15) 0.0364(16) -0.0041(13) -0.0044(14) -0.0046(12) C0aa 0.0327(15) 0.0382(15) 0.0332(15) -0.0032(12) -0.0091(12) -0.0148(12) 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 O1 C14 1.369(3) . ? O1 C33 1.384(3) . ? O2 C13 1.364(3) . ? O2 C29 1.395(3) . ? O3 C21 1.380(3) . ? O3 C22 1.401(3) . ? O4 C15 1.379(3) . ? O4 C43 1.432(3) . ? O5 C17 1.377(3) . ? O5 C31 1.395(3) . ? O6 C25 1.372(3) . ? O6 C45 1.446(3) . ? O7 C30 1.363(3) . ? O7 C44 1.428(3) . ? O8 C16 1.368(3) . ? O8 C32 1.421(3) . ? O9 C36 1.447(3) . ? O9 C39 1.372(3) . ? O10 C31 1.196(3) . ? O11 C28 1.365(3) . ? O11 C47 1.438(4) . ? O12 C22 1.198(3) . ? C13 C18 1.349(4) . ? C13 C27 1.433(4) . ? C14 C23 1.363(4) . ? C14 C24 1.423(4) . ? C15 C25 1.386(4) . ? C15 C30 1.423(4) . ? C16 C37 1.387(4) . ? C16 C39 1.411(4) . ? C17 C27 1.403(4) . ? C17 C35 1.390(4) . ? C18 C20 1.451(4) . ? C18 C31 1.447(4) . ? C19 C23 1.446(4) . ? C19 C33 1.394(3) . ? C19 C34 1.397(4) . ? C20 C29 1.382(4) . ? C20 C37 1.402(4) . ? C21 C24 1.409(4) . ? C21 C41 1.384(4) . ? C22 C23 1.448(3) . ? C24 C40 1.399(4) . ? C25 C33 1.391(4) . ? C26 C27 1.408(4) . ? C26 C0aa 1.379(4) . ? C28 C29 1.392(4) . ? C28 C39 1.400(4) . ? C30 C34 1.393(4) . ? C35 C42 1.381(4) . ? C38 C40 1.377(4) . ? C38 C46 1.403(4) . ? C41 C46 1.383(4) . ? C42 C0aa 1.395(4) . ? 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 C33 O1 C14 104.77(19) . . ? C29 O2 C13 104.2(2) . . ? C22 O3 C21 124.3(2) . . ? C43 O4 C15 112.63(19) . . ? C31 O5 C17 124.0(2) . . ? C45 O6 C25 113.00(19) . . ? C44 O7 C30 117.3(2) . . ? C32 O8 C16 117.3(2) . . ? C39 O9 C36 113.92(19) . . ? C47 O11 C28 113.09(19) . . ? C18 C13 O2 112.9(2) . . ? C27 C13 O2 122.8(2) . . ? C27 C13 C18 124.2(2) . . ? C23 C14 O1 112.1(2) . . ? C24 C14 O1 122.9(2) . . ? C24 C14 C23 125.0(2) . . ? C25 C15 O4 118.9(2) . . ? C30 C15 O4 119.9(2) . . ? C30 C15 C25 121.2(2) . . ? C37 C16 O8 124.2(3) . . ? C39 C16 O8 114.4(2) . . ? C39 C16 C37 121.4(2) . . ? C27 C17 O5 122.4(2) . . ? C35 C17 O5 117.3(2) . . ? C35 C17 C27 120.3(3) . . ? C20 C18 C13 106.7(2) . . ? C31 C18 C13 121.4(2) . . ? C31 C18 C20 131.9(2) . . ? C33 C19 C23 103.8(2) . . ? C34 C19 C23 135.8(2) . . ? C34 C19 C33 120.4(2) . . ? C29 C20 C18 104.1(2) . . ? C37 C20 C18 135.9(2) . . ? C37 C20 C29 120.0(2) . . ? C24 C21 O3 121.9(2) . . ? C41 C21 O3 117.4(2) . . ? C41 C21 C24 120.7(3) . . ? O12 C22 O3 117.6(2) . . ? C23 C22 O3 114.3(2) . . ? C23 C22 O12 128.1(3) . . ? C19 C23 C14 107.1(2) . . ? C22 C23 C14 120.6(2) . . ? C22 C23 C19 132.4(2) . . ? C21 C24 C14 113.9(2) . . ? C40 C24 C14 127.1(2) . . ? C40 C24 C21 119.1(3) . . ? C15 C25 O6 122.6(2) . . ? C33 C25 O6 120.9(2) . . ? C33 C25 C15 116.5(2) . . ? C0aa C26 C27 119.5(3) . . ? C17 C27 C13 113.8(2) . . ? C26 C27 C13 126.5(3) . . ? C26 C27 C17 119.7(2) . . ? C29 C28 O11 120.9(2) . . ? C39 C28 O11 123.2(2) . . ? C39 C28 C29 115.8(2) . . ? C20 C29 O2 112.1(2) . . ? C28 C29 O2 124.1(2) . . ? C28 C29 C20 123.9(2) . . ? C15 C30 O7 114.2(2) . . ? C34 C30 O7 124.7(2) . . ? C34 C30 C15 121.1(2) . . ? O10 C31 O5 117.3(2) . . ? C18 C31 O5 114.2(2) . . ? C18 C31 O10 128.4(2) . . ? C19 C33 O1 112.2(2) . . ? C25 C33 O1 124.5(2) . . ? C25 C33 C19 123.2(2) . . ? C30 C34 C19 117.5(2) . . ? C42 C35 C17 119.2(3) . . ? C20 C37 C16 117.7(3) . . ? C46 C38 C40 119.9(3) . . ? C16 C39 O9 118.6(2) . . ? C28 C39 O9 120.2(2) . . ? C28 C39 C16 121.1(2) . . ? C38 C40 C24 120.3(3) . . ? C46 C41 C21 119.4(3) . . ? C0aa C42 C35 121.2(3) . . ? C41 C46 C38 120.7(3) . . ? C42 C0aa C26 120.1(3) . . ? _iucr_refine_fcf_details ; data_sjf_170512_2_CCDC1 _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 _cell_length_a 9.1056(6) _cell_length_b 11.7060(8) _cell_length_c 14.8314(8) _cell_angle_alpha 78.547(5) _cell_angle_beta 77.009(5) _cell_angle_gamma 73.528(6) _cell_volume 1461.74(17) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -10 -6 1 28.918 2.144 1.487 104.866 o -10 -5 1 83.791 3.961 2.437 20.094 o -10 -5 2 0.818 -0.796 1.256 1139.680 o -10 -4 1 65.498 5.102 2.784 28.384 o -10 -4 2 0.025 1.307 1.405 955.095 o -10 -3 1 0.116 1.227 1.558 785.691 o -10 -3 2 6.624 0.119 1.479 453.964 o -10 -3 3 0.089 0.695 1.342 1076.760 o -10 -2 1 6.165 7.072 5.587 59.423 o -10 -2 2 4.507 -1.960 1.329 633.197 o -10 -2 3 7.920 0.581 1.149 474.768 o -10 -1 1 90.372 123.400 10.482 5.439 o -10 -1 2 12.585 16.322 3.894 81.626 o -10 0 1 20.211 26.279 4.778 47.760 o -9 -9 1 14.127 9.486 8.866 23.712 o -9 -8 1 90.799 52.820 63.059 0.501 o -9 -8 2 52.465 30.730 36.078 1.520 o -9 -8 3 33.822 16.100 19.403 5.118 o -9 -7 1 15.202 7.682 8.049 28.109 o -9 -7 2 0.045 1.886 1.371 954.529 o -9 -7 3 49.324 35.054 33.169 1.785 o -9 -7 4 3.666 0.087 1.182 794.738 o -9 -6 1 100.991 59.955 57.661 0.588 o -9 -6 2 156.514 106.283 88.977 0.247 o -9 -6 3 212.820 5.527 2.759 3.933 o -9 -6 4 9.180 1.010 1.731 308.155 o -9 -6 5 7.938 14.589 2.295 173.230 o -9 -5 1 2.530 0.031 2.636 268.002 o -9 -5 2 64.703 1.455 2.428 30.947 o -9 -5 3 71.165 29.468 39.536 1.251 o -9 -5 4 39.969 0.176 1.662 68.696 o -9 -5 5 0.126 0.291 1.631 758.121 o -9 -4 1 38.203 1.760 3.021 58.421 o -9 -4 2 9.282 -0.986 2.441 218.443 o -9 -4 3 23.484 11.755 10.259 16.989 o -9 -4 4 3.393 1.882 2.343 299.493 o -9 -4 5 1.217 4.744 2.292 323.338 o -9 -4 6 0.000 0.733 1.563 814.219 o -9 -3 1 317.311 234.568 220.572 0.041 o -9 -3 2 11.798 9.578 9.580 20.918 o -9 -3 3 19.238 8.388 10.981 15.642 o -9 -3 4 12.244 4.135 6.440 43.590 o -9 -3 5 26.839 9.563 14.130 9.499 o -9 -3 6 13.368 2.693 4.558 76.391 o -9 -2 1 8.786 13.642 12.469 12.791 o -9 -2 2 141.985 84.708 92.661 0.232 o -9 -2 3 75.944 94.449 11.786 6.408 o -9 -2 4 84.992 37.183 46.586 0.901 o -9 -2 5 0.836 0.567 1.500 802.881 o -9 -2 6 30.141 10.953 15.934 7.506 o -9 -1 1 73.460 50.105 47.338 0.878 o -9 -1 2 0.663 4.268 2.033 413.262 o -9 -1 3 6.075 4.601 3.776 119.464 o -9 -1 4 67.210 83.021 6.793 10.695 o -9 -1 5 52.225 16.672 25.749 2.899 o -9 -1 6 85.837 40.644 45.797 0.928 o -9 0 1 33.556 20.719 14.124 8.982 o -9 0 2 12.202 6.028 7.623 32.048 o -9 0 3 1.486 1.768 1.034 1144.650 o -9 0 4 1.908 1.852 1.051 1034.020 o -9 0 5 225.671 108.746 125.343 0.125 o -9 1 1 32.802 51.780 9.011 15.713 o -9 1 2 4.294 7.892 3.555 132.283 o -9 1 3 7.487 14.342 4.394 80.859 o -9 1 4 118.546 131.719 16.396 3.160 o -9 1 5 35.171 35.026 5.350 29.134 o -9 2 1 39.185 44.750 7.738 18.043 o -9 2 2 18.645 23.841 5.402 43.934 o -9 2 3 1.726 1.093 1.709 571.698 o -9 2 4 6.219 7.098 2.888 171.315 o -9 3 1 24.815 27.128 5.596 36.444 o -9 3 2 3.943 3.869 2.304 282.271 o -9 3 3 0.009 -0.374 1.391 1072.400 o -8 -10 1 23.321 26.199 5.322 39.954 o -8 -10 2 0.552 6.174 3.077 194.865 o -8 -10 3 321.158 506.202 18.144 0.555 o -8 -9 1 6.599 1.200 5.348 66.562 o -8 -9 2 36.156 44.416 6.821 21.401 o -8 -9 3 183.170 255.144 14.512 1.659 o -8 -9 4 702.653 1227.230 29.349 0.113 o -8 -8 1 3.067 1.036 2.361 308.012 o -8 -8 2 113.934 58.840 64.170 0.476 o -8 -8 3 52.729 37.497 38.371 1.346 o -8 -8 4 13.264 7.477 7.542 32.123 o -8 -8 5 85.812 123.246 9.862 5.864 o -8 -7 1 81.296 37.672 38.285 1.304 o -8 -7 2 114.003 77.169 75.060 0.352 o -8 -7 3 96.168 59.424 56.397 0.616 o -8 -7 4 4.329 2.204 3.626 138.327 o -8 -7 5 115.907 87.805 88.790 0.254 o -8 -7 6 0.424 0.241 1.089 1542.060 o -8 -6 1 59.000 62.066 7.832 12.409 o -8 -6 2 95.642 112.765 11.657 5.094 o -8 -6 3 91.671 110.547 14.075 4.580 o -8 -6 4 63.394 100.231 12.986 6.322 o -8 -6 5 11.695 10.972 3.226 113.408 o -8 -6 6 33.632 23.067 28.561 2.447 o -8 -6 7 0.060 -0.581 1.336 1152.820 o -8 -5 1 10.033 6.809 2.795 153.796 o -8 -5 2 22.612 29.611 4.442 46.764 o -8 -5 3 0.430 1.846 2.140 416.106 o -8 -5 4 10.937 15.686 3.740 90.584 o -8 -5 5 82.752 117.307 8.785 6.589 o -8 -5 6 2.237 9.315 5.706 59.308 o -8 -5 7 3.001 4.871 3.101 180.776 o -8 -4 1 218.387 263.654 39.660 0.721 o -8 -4 2 7.560 4.766 2.552 200.070 o -8 -4 3 5.411 4.263 3.622 130.860 o -8 -4 4 57.521 76.278 11.849 8.040 o -8 -4 5 37.595 35.663 8.271 18.094 o -8 -4 6 38.285 50.615 10.129 12.908 o -8 -4 7 31.255 43.629 8.828 17.150 o -8 -4 8 44.849 73.928 10.896 9.965 o -8 -3 1 13.676 11.302 3.050 111.606 o -8 -3 2 236.410 276.914 45.746 0.579 o -8 -3 3 67.032 48.058 6.401 13.927 o -8 -3 4 10.389 10.811 4.498 76.130 o -8 -3 5 110.495 102.747 13.583 4.242 o -8 -3 6 52.604 63.820 11.046 9.574 o -8 -3 7 0.531 4.224 3.812 135.150 o -8 -3 8 108.811 153.249 15.336 3.309 o -8 -2 1 353.547 454.794 87.781 0.186 o -8 -2 2 11.720 23.133 4.503 64.119 o -8 -2 3 183.047 230.950 26.801 1.234 o -8 -2 4 50.324 70.524 7.757 13.212 o -8 -2 5 0.048 1.276 3.467 169.932 o -8 -2 6 5.963 10.803 4.777 75.817 o -8 -2 7 2.058 4.994 4.150 110.804 o -8 -2 8 3.374 -0.557 2.917 216.353 o -8 -1 1 258.566 419.888 29.524 0.655 o -8 -1 2 340.587 492.314 89.439 0.180 o -8 -1 3 466.425 648.382 72.141 0.179 o -8 -1 4 22.664 30.212 5.107 40.627 o -8 -1 5 39.050 44.107 6.007 22.915 o -8 -1 6 0.093 -2.018 2.285 395.742 o -8 -1 7 17.924 25.955 6.453 34.597 o -8 -1 8 15.294 25.672 6.001 39.955 o -8 0 1 99.933 69.301 42.809 1.013 o -8 0 2 120.482 173.194 39.291 1.025 o -8 0 3 10.598 13.189 3.627 98.568 o -8 0 4 26.933 27.802 4.892 39.761 o -8 0 5 303.794 350.208 22.689 0.713 o -8 0 6 10.882 15.387 3.423 101.199 o -8 0 7 0.414 2.096 3.181 196.612 o -8 0 8 5.825 6.240 3.487 133.548 o -8 1 1 143.372 176.152 19.218 2.154 o -8 1 2 38.396 44.080 5.851 23.657 o -8 1 3 1.923 2.222 4.115 116.041 o -8 1 4 153.402 180.912 11.387 2.642 o -8 1 5 24.349 27.649 4.428 46.084 o -8 1 6 7.731 6.514 2.485 196.571 o -8 1 7 17.562 18.851 5.102 50.590 o -8 1 8 77.035 114.051 10.589 6.330 o -8 2 1 13.505 13.625 6.334 41.461 o -8 2 2 86.359 110.674 13.304 4.994 o -8 2 3 13.683 11.567 3.131 108.165 o -8 2 4 267.141 270.135 14.517 1.081 o -8 2 5 343.974 354.846 14.628 0.683 o -8 2 6 157.196 165.884 9.311 2.867 o -8 2 7 11.414 13.993 4.039 83.044 o -8 3 1 2.389 2.934 3.724 137.243 o -8 3 2 21.644 25.943 4.391 50.463 o -8 3 3 78.217 83.966 7.443 8.927 o -8 3 4 11.725 19.112 3.531 89.809 o -8 3 5 46.499 56.381 5.562 19.300 o -8 3 6 0.009 0.643 1.179 1396.760 o -8 4 1 26.069 30.287 7.312 25.272 o -8 4 2 60.302 72.415 9.366 10.009 o -8 4 3 9.386 9.997 2.707 153.266 o -8 4 4 69.528 88.820 10.668 7.558 o -8 4 5 8.984 16.079 3.585 100.531 o -8 5 1 8.961 12.060 4.789 70.384 o -8 5 2 35.184 44.232 7.500 19.733 o -8 5 3 4.550 7.086 1.757 341.198 o -8 5 4 82.585 87.233 15.120 4.920 o -7 -11 1 109.795 157.802 18.428 2.788 o -7 -11 2 28.253 38.298 3.933 40.410 o -7 -11 3 15.097 19.034 4.605 60.481 o -7 -10 1 77.851 115.909 10.501 6.267 o -7 -10 2 207.767 284.756 39.665 0.721 o -7 -10 3 1.649 3.643 1.552 586.945 o -7 -10 4 52.550 58.747 17.196 5.387 o -7 -10 5 2.330 5.382 3.058 187.807 o -7 -9 1 57.362 49.561 9.653 11.317 o -7 -9 2 141.681 210.417 16.141 2.227 o -7 -9 3 13.715 3.645 3.956 92.111 o -7 -9 4 86.907 139.309 12.213 4.763 o -7 -9 5 0.664 5.515 3.529 153.127 o -7 -9 6 61.132 81.983 8.972 9.755 o -7 -8 1 0.738 -0.705 2.310 374.034 o -7 -8 2 63.307 23.103 28.322 2.363 o -7 -8 3 11.239 3.293 6.882 39.382 o -7 -8 4 27.737 13.511 19.506 5.165 o -7 -8 5 13.398 19.546 5.386 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8 10 2 14.338 16.398 2.809 106.763 o 8 10 3 0.450 0.234 0.832 2413.250 o 8 10 4 97.836 94.028 59.065 0.556 o 8 10 5 3.509 8.054 2.447 237.614 o 8 10 6 28.287 42.828 12.123 11.182 o 8 10 7 17.522 24.939 7.276 29.452 o 8 10 8 0.045 0.747 0.982 1908.880 o 8 10 9 7.371 9.162 3.276 132.966 o 8 10 10 93.717 95.704 23.340 2.652 o 8 10 11 59.833 51.674 12.666 8.063 o 8 11 0 19.782 29.185 7.220 28.157 o 8 11 1 108.791 151.951 12.880 3.737 o 8 11 2 12.144 13.623 2.277 145.828 o 8 11 3 70.412 73.517 5.469 11.922 o 8 11 4 4.170 4.285 1.866 363.510 o 8 11 5 85.800 99.260 7.318 7.592 o 8 11 6 4.959 9.992 2.426 212.766 o 8 11 7 154.086 228.629 10.658 2.305 o 8 11 8 58.037 79.034 6.100 13.036 o 8 11 9 22.086 35.420 3.921 48.804 o 9 -4 0 15.559 31.248 5.758 40.089 o 9 -4 1 26.365 34.543 6.317 29.110 o 9 -4 2 44.037 45.670 7.248 17.901 o 9 -4 3 2.714 5.834 3.160 174.020 o 9 -4 4 20.024 30.495 5.705 37.720 o 9 -3 0 4.457 7.096 3.912 113.742 o 9 -3 1 0.254 1.287 2.103 442.665 o 9 -3 2 72.790 75.284 10.252 8.071 o 9 -3 3 67.330 82.406 10.729 7.907 o 9 -3 4 11.684 11.611 2.757 132.238 o 9 -3 5 8.807 9.205 2.547 170.788 o 9 -3 6 11.220 12.044 2.618 140.330 o 9 -3 7 136.753 120.509 11.454 3.639 o 9 -2 0 201.839 289.778 20.113 1.230 o 9 -2 1 3.232 11.385 4.406 91.122 o 9 -2 2 4.515 7.636 3.837 116.509 o 9 -2 3 44.229 52.132 6.630 18.368 o 9 -2 4 204.743 251.324 14.010 1.519 o 9 -2 5 7.723 7.176 2.827 165.529 o 9 -2 6 6.742 5.357 2.209 244.420 o 9 -2 7 0.330 0.297 3.759 145.566 o 9 -2 8 35.454 51.168 9.258 14.819 o 9 -2 9 25.099 25.632 6.388 31.473 o 9 -1 0 173.024 240.343 19.017 1.606 o 9 -1 1 403.101 556.816 29.471 0.368 o 9 -1 2 8.348 2.066 2.693 191.444 o 9 -1 3 158.597 199.848 13.237 2.286 o 9 -1 4 51.833 79.055 8.370 11.614 o 9 -1 5 97.059 147.171 11.140 4.510 o 9 -1 6 14.021 15.711 3.628 85.657 o 9 -1 7 10.815 13.026 7.140 35.221 o 9 -1 8 6.423 1.174 3.405 147.162 o 9 -1 9 396.945 494.920 29.854 0.402 o 9 -1 10 169.027 216.450 18.587 1.756 o 9 0 0 308.184 291.016 78.636 0.249 o 9 0 1 49.283 106.473 13.470 6.599 o 9 0 2 0.611 4.529 2.326 328.258 o 9 0 3 328.903 426.921 19.664 0.604 o 9 0 4 229.030 306.312 16.534 1.139 o 9 0 5 150.103 181.631 12.442 2.608 o 9 0 6 153.103 191.009 12.407 2.488 o 9 0 7 13.576 19.840 7.192 32.455 o 9 0 8 31.134 35.665 9.090 17.240 o 9 0 9 25.360 28.542 7.760 23.816 o 9 0 10 228.608 314.287 23.886 0.967 o 9 0 11 203.150 261.062 20.524 1.286 o 9 1 0 16.483 10.883 6.827 35.985 o 9 1 1 103.884 111.608 33.081 1.492 o 9 1 2 100.452 140.107 18.042 3.141 o 9 1 3 96.822 123.653 10.559 5.122 o 9 1 4 172.362 177.121 8.443 2.540 o 9 1 5 208.884 307.659 20.476 1.141 o 9 1 6 127.288 174.079 20.263 2.245 o 9 1 7 86.273 108.281 16.063 4.213 o 9 1 8 0.268 1.828 5.132 77.825 o 9 1 9 14.325 11.505 5.629 50.054 o 9 1 10 0.208 2.812 4.386 105.301 o 9 1 11 93.993 97.572 19.416 3.354 o 9 1 12 4.354 10.177 2.617 198.233 o 9 2 0 97.401 80.183 55.872 0.621 o 9 2 1 5.042 10.925 5.315 64.127 o 9 2 2 124.807 171.497 19.909 2.323 o 9 2 3 4.804 1.903 1.687 428.253 o 9 2 4 107.923 102.579 13.748 4.283 o 9 2 5 141.681 162.743 13.112 2.858 o 9 2 6 458.072 672.975 38.776 0.261 o 9 2 7 544.288 768.958 18.403 0.228 o 9 2 8 131.032 133.286 32.281 1.400 o 9 2 9 218.699 170.830 26.340 1.227 o 9 2 10 0.779 3.531 2.393 318.109 o 9 2 11 9.902 9.744 2.935 137.876 o 9 2 12 14.089 14.839 3.222 97.981 o 9 3 0 253.434 214.109 158.466 0.078 o 9 3 1 10.543 11.001 6.253 44.863 o 9 3 2 82.299 78.451 31.876 1.736 o 9 3 3 1.892 1.967 1.676 557.213 o 9 3 4 61.830 48.880 14.563 6.691 o 9 3 5 46.521 44.059 4.886 23.050 o 9 3 6 39.153 54.232 11.393 10.801 o 9 3 7 558.612 766.796 104.673 0.104 o 9 3 8 111.543 127.000 23.134 2.340 o 9 3 9 59.973 57.559 10.866 9.379 o 9 3 10 0.393 2.607 1.260 984.736 o 9 3 11 15.879 10.749 6.507 39.215 o 9 3 12 5.140 2.967 2.819 201.489 o 9 4 0 199.084 177.570 129.089 0.118 o 9 4 1 85.644 86.885 56.817 0.606 o 9 4 2 98.936 69.403 38.713 1.212 o 9 4 3 1.453 2.287 2.307 338.075 o 9 4 4 0.530 -1.247 1.526 836.308 o 9 4 5 19.251 18.422 10.253 17.113 o 9 4 6 269.978 270.141 134.303 0.105 o 9 4 7 91.667 144.779 30.144 1.701 o 9 4 8 181.874 246.396 18.407 1.545 o 9 4 9 39.583 37.343 10.673 12.644 o 9 4 10 26.162 21.811 5.790 35.910 o 9 4 11 87.268 91.947 24.921 2.489 o 9 4 12 47.276 35.669 8.889 14.867 o 9 5 0 20.741 4.229 2.995 99.986 o 9 5 1 75.278 19.687 5.659 16.206 o 9 5 2 82.506 55.381 7.947 9.669 o 9 5 3 0.239 0.569 2.239 402.057 o 9 5 4 70.345 12.411 4.756 20.240 o 9 5 5 7.307 1.026 2.304 253.617 o 9 5 6 27.242 11.816 4.516 50.817 o 9 5 7 45.837 29.314 5.453 24.909 o 9 5 8 67.208 75.107 15.945 5.288 o 9 5 9 118.141 165.623 11.177 3.574 o 9 5 10 29.848 37.746 3.953 39.050 o 9 5 11 206.629 202.114 10.031 1.850 o 9 5 12 0.694 0.989 1.542 758.593 o 9 6 0 59.927 24.779 21.189 3.984 o 9 6 1 62.602 43.476 31.629 1.897 o 9 6 2 11.483 0.415 2.675 174.464 o 9 6 3 5.080 1.723 2.390 266.686 o 9 6 4 132.652 53.495 7.295 5.937 o 9 6 5 90.601 50.557 6.872 9.742 o 9 6 6 21.541 12.716 4.075 64.111 o 9 6 7 11.619 9.901 3.487 105.497 o 9 6 8 13.098 15.589 3.680 86.806 o 9 6 9 48.326 59.740 6.172 17.155 o 9 6 10 2.528 3.917 2.292 307.292 o 9 6 11 1.950 1.118 1.746 540.730 o 9 6 12 0.881 -0.062 1.377 961.232 o 9 7 0 5.624 3.813 2.304 257.697 o 9 7 1 16.942 5.438 7.331 32.832 o 9 7 2 5.396 -0.775 1.949 367.274 o 9 7 3 65.604 6.212 3.085 27.323 o 9 7 4 1.717 0.051 2.017 451.253 o 9 7 5 115.875 52.528 6.993 7.181 o 9 7 6 38.249 26.526 4.777 32.478 o 9 7 7 5.677 6.794 2.881 176.754 o 9 7 8 127.464 164.705 9.907 3.504 o 9 7 9 275.840 381.327 14.414 0.835 o 9 7 10 76.378 84.300 7.153 9.271 o 9 7 11 0.220 0.564 1.667 709.431 o 9 7 12 1.176 0.179 1.511 778.976 o 9 8 0 121.328 86.765 85.210 0.274 o 9 8 1 15.820 15.015 17.215 6.734 o 9 8 2 0.629 3.002 2.299 349.200 o 9 8 3 10.844 0.288 1.610 297.443 o 9 8 4 123.448 23.770 4.926 8.511 o 9 8 5 64.849 25.753 4.796 19.756 o 9 8 6 6.057 5.757 2.330 235.512 o 9 8 7 8.436 8.511 2.925 150.094 o 9 8 8 8.813 4.718 2.419 200.949 o 9 8 9 22.648 37.246 4.971 38.820 o 9 8 10 221.123 248.741 11.075 1.485 o 9 8 11 45.655 45.347 4.667 23.694 o 9 9 0 7.279 2.890 4.273 96.420 o 9 9 1 0.000 1.559 2.265 387.253 o 9 9 2 12.646 9.049 9.482 21.241 o 9 9 3 45.816 9.351 2.620 44.498 o 9 9 4 2.623 -0.612 1.247 870.316 o 9 9 5 181.777 122.166 7.450 2.938 o 9 9 6 47.381 37.522 4.437 25.321 o 9 9 7 13.734 10.632 2.530 133.798 o 9 9 8 114.301 130.524 7.763 4.830 o 9 9 9 26.565 23.934 3.432 55.209 o 9 9 10 56.069 56.373 4.947 17.467 o 9 10 1 0.419 2.690 2.375 335.800 o 9 10 2 1.809 3.896 2.740 237.731 o 9 10 3 18.351 12.386 9.867 18.812 o 9 10 4 10.811 7.721 2.324 176.119 o 9 10 5 6.928 2.490 1.191 466.063 o 9 10 6 0.152 -1.714 1.437 985.284 o 9 10 7 0.332 1.206 0.976 1683.950 o 9 10 8 3.381 3.329 1.378 573.737 o 10 -1 0 28.497 36.263 5.536 31.647 o 10 -1 1 15.690 13.112 3.728 82.270 o 10 -1 2 11.202 12.676 3.505 101.717 o 10 -1 3 108.536 122.111 10.456 4.700 o 10 -1 4 0.500 -1.291 1.853 579.891 o 10 -1 5 21.816 22.331 4.188 54.872 o 10 0 0 9.676 15.014 3.812 92.562 o 10 0 1 155.110 207.755 13.924 2.234 o 10 0 2 8.928 7.218 2.403 189.285 o 10 0 3 112.103 140.379 11.531 4.047 o 10 0 4 51.258 68.108 7.775 13.233 o 10 0 5 332.614 386.618 17.088 0.655 o 10 0 6 152.085 213.762 18.160 1.949 o 10 0 7 76.687 99.325 12.549 5.910 o 10 1 0 149.354 201.158 13.802 2.365 o 10 1 1 193.397 219.696 14.609 1.721 o 10 1 2 85.371 119.086 10.811 5.677 o 10 1 3 50.232 47.202 6.785 17.135 o 10 1 4 2.789 0.874 1.725 516.835 o 10 1 5 7.851 5.048 2.553 195.984 o 10 1 6 20.732 20.151 6.172 36.826 o 10 1 7 2.864 -1.185 3.082 199.494 o 10 1 8 2.570 5.665 3.608 139.640 o 10 2 0 80.990 50.764 47.294 0.873 o 10 2 1 76.807 49.583 44.474 0.985 o 10 2 2 0.568 0.865 1.245 1122.450 o 10 2 3 7.908 4.526 1.547 325.739 o 10 2 4 53.816 59.874 4.168 18.738 o 10 2 5 297.155 417.968 12.961 0.732 o 10 2 6 20.294 31.097 7.876 24.407 o 10 2 7 74.076 111.571 13.963 5.208 o 10 2 8 81.015 100.750 12.984 5.512 o 10 2 9 23.131 30.111 6.782 29.060 o 10 3 0 168.128 32.522 4.814 5.045 o 10 3 1 68.065 64.710 49.014 0.821 o 10 3 2 268.559 203.899 155.098 0.081 o 10 3 3 85.323 68.273 30.537 1.875 o 10 3 4 4.889 4.440 1.649 392.753 o 10 3 5 28.711 28.428 4.182 43.153 o 10 3 6 30.969 34.056 4.347 37.384 o 10 3 7 19.673 35.089 3.651 54.937 o 10 3 8 17.429 17.419 4.679 57.327 o 10 3 9 32.522 25.503 8.642 19.226 o 10 3 10 11.491 13.974 4.146 80.108 o 10 4 0 125.268 14.294 3.485 9.298 o 10 4 1 78.694 17.020 4.026 17.830 o 10 4 2 13.239 4.457 2.602 152.379 o 10 4 3 1.639 4.443 2.482 279.496 o 10 4 4 0.005 -0.292 1.670 744.738 o 10 4 5 39.306 35.024 4.752 29.289 o 10 4 6 66.791 89.954 6.876 10.240 o 10 4 7 55.944 64.058 5.804 15.327 o 10 4 8 58.919 67.795 5.695 14.395 o 10 4 9 5.475 7.409 1.928 287.695 o 10 4 10 42.083 32.469 3.541 32.962 o 10 5 0 93.434 7.344 2.943 16.001 o 10 5 1 5.629 4.494 2.332 248.964 o 10 5 2 58.910 8.652 3.192 30.550 o 10 5 3 3.500 3.031 2.226 311.647 o 10 5 4 119.830 41.038 6.023 7.661 o 10 5 5 5.838 3.396 2.187 275.677 o 10 5 6 63.912 63.239 6.027 13.486 o 10 5 7 20.761 28.468 3.913 55.296 o 10 5 8 48.094 49.806 4.956 21.131 o 10 5 9 13.632 16.873 2.929 104.885 o 10 5 10 38.354 35.470 3.787 33.685 o 10 6 0 0.372 -0.306 1.537 840.152 o 10 6 1 0.381 0.084 1.621 754.378 o 10 6 2 7.180 0.409 1.556 406.425 o 10 6 3 4.180 -0.762 1.659 501.460 o 10 6 4 0.000 -0.330 1.878 589.347 o 10 6 5 0.074 1.604 1.753 623.102 o 10 6 6 0.062 0.768 1.425 960.806 o 10 6 7 84.103 112.712 7.392 7.167 o 10 6 8 5.797 4.025 1.815 336.604 o 10 6 9 3.142 2.367 1.588 523.765 o 10 6 10 21.609 18.203 2.841 78.969 o 10 7 0 0.162 0.150 1.248 1276.910 o 10 7 1 78.049 3.251 2.119 23.024 o 10 7 2 24.014 2.871 2.141 113.039 o 10 7 3 37.132 21.845 15.973 7.118 o 10 7 4 19.227 7.512 4.446 65.597 o 10 7 5 0.797 -0.106 1.572 767.084 o 10 7 6 0.012 1.158 1.410 959.774 o 10 7 7 18.489 23.225 3.566 68.311 o 10 7 8 166.876 206.790 9.265 2.350 o 10 7 9 134.888 165.344 8.019 3.498 o 10 8 1 29.922 8.727 9.431 18.799 o 10 8 2 6.478 2.441 1.089 517.762 o 10 8 3 4.713 3.314 2.120 307.697 o 10 8 4 15.246 12.952 8.783 23.578 o 10 8 5 22.826 11.420 2.883 84.293 o 10 8 6 11.495 8.959 2.423 159.345 o 10 8 7 9.724 10.081 2.460 166.204 o 10 8 8 9.050 8.569 1.990 216.504 o ; _iucr_refine_instructions_details ; TITL sjf_170512_2 in P-1 #2 REM reset to P-1 #2 CELL 1.54184 9.105624 11.70595 14.831445 78.5471 77.0092 73.528 ZERR 4 0.000619 0.000819 0.000747 0.0051 0.0052 0.0061 LATT 1 SFAC C H O UNIT 72 56 24 L.S. 4 PLAN 20 TEMP -173.15 BOND 4h htab FMAP 2 ACTA SHEL 999 0.837 WGHT 0.148867 0.437208 FVAR 5.868004 REM REM REM O1 3 0.30261 0.89373 0.38384 11.00000 0.03255 0.02363 0.02375 = -0.00720 -0.00696 0.00371 O2 3 0.72563 0.65625 0.90117 11.00000 0.02769 0.02480 0.02329 = -0.00462 -0.00488 0.00150 O3 3 0.08449 1.15622 0.54811 11.00000 0.03419 0.02420 0.03046 = -0.00867 -0.00578 0.00175 O4 3 0.73909 0.56007 0.44673 11.00000 0.02792 0.02413 0.03062 = -0.00826 -0.00532 0.00137 O5 3 0.84300 0.33297 1.06639 11.00000 0.03367 0.02205 0.02850 = -0.00618 -0.00782 0.00349 O6 3 0.52072 0.67557 0.33130 11.00000 0.03740 0.02624 0.02296 = -0.00892 -0.00713 -0.00119 O7 3 0.72726 0.63801 0.60627 11.00000 0.03405 0.03077 0.02597 = -0.00816 -0.01059 0.00365 O8 3 0.17668 0.83593 1.12960 11.00000 0.03007 0.03086 0.03057 = -0.00810 -0.00466 0.00540 O9 3 0.24857 0.96656 0.96779 11.00000 0.03643 0.02534 0.03253 = -0.00755 -0.01342 0.00932 O10 3 0.63019 0.38868 1.17072 11.00000 0.04123 0.02877 0.02655 = -0.00354 -0.00510 -0.00146 O11 3 0.53048 0.88770 0.84311 11.00000 0.04041 0.02820 0.02460 = -0.00356 -0.00827 -0.00002 O12 3 0.24681 1.06976 0.64822 11.00000 0.04333 0.03105 0.02927 = -0.01014 -0.01028 0.00066 C13 1 0.77413 0.54644 0.95211 11.00000 0.03696 0.02115 0.02271 = -0.00636 -0.01191 0.00394 C14 1 0.22412 0.98656 0.43346 11.00000 0.02812 0.02289 0.02563 = -0.00610 -0.00104 -0.00162 C15 1 0.62677 0.66216 0.46979 11.00000 0.02910 0.02138 0.02526 = -0.00603 -0.00374 -0.00159 C16 1 0.31295 0.78560 1.07470 11.00000 0.02810 0.02944 0.02607 = -0.01007 -0.00718 0.00107 C17 1 0.94403 0.35350 0.98418 11.00000 0.03275 0.02501 0.02794 = -0.00861 -0.01125 -0.00069 C18 1 0.67374 0.52687 1.03216 11.00000 0.03261 0.02115 0.02275 = -0.00610 -0.01030 0.00114 C19 1 0.40776 0.87069 0.51594 11.00000 0.03032 0.02319 0.02286 = -0.00548 -0.00213 -0.00255 C20 1 0.54523 0.63376 1.03548 11.00000 0.03391 0.02303 0.02326 = -0.00595 -0.01059 0.00005 C21 1 0.03344 1.16671 0.46530 11.00000 0.03036 0.02465 0.02796 = -0.00288 -0.00300 -0.00408 C22 1 0.21074 1.06597 0.57618 11.00000 0.03327 0.02170 0.02771 = -0.00462 -0.00455 -0.00219 C23 1 0.28032 0.97756 0.51305 11.00000 0.03077 0.02359 0.02450 = -0.00440 -0.00393 -0.00310 C24 1 0.09999 1.08120 0.40327 11.00000 0.03036 0.02405 0.02780 = -0.00449 -0.00272 -0.00293 C25 1 0.52143 0.71908 0.41048 11.00000 0.02969 0.02473 0.02039 = -0.00587 -0.00210 -0.00211 C26 1 1.02869 0.47971 0.84191 11.00000 0.03341 0.03183 0.02647 = -0.01054 -0.00948 -0.00095 AFIX 43 H26 2 1.01260 0.55357 0.80060 11.00000 -1.20000 AFIX 0 C27 1 0.91767 0.46221 0.92292 11.00000 0.03343 0.02350 0.02718 = -0.00850 -0.01318 0.00125 C28 1 0.48939 0.82096 0.92680 11.00000 0.03553 0.02610 0.02170 = -0.00624 -0.01108 0.00097 C29 1 0.58298 0.70793 0.95360 11.00000 0.02945 0.02745 0.02425 = -0.00957 -0.00778 0.00162 C30 1 0.62023 0.70682 0.55353 11.00000 0.02975 0.02470 0.02536 = -0.00356 -0.00741 -0.00450 C31 1 0.70501 0.41596 1.09629 11.00000 0.02998 0.02395 0.02721 = -0.00803 -0.00986 -0.00088 C32 1 0.13672 0.77114 1.21942 11.00000 0.03300 0.03590 0.02959 = -0.00877 -0.00178 0.00033 AFIX 137 H32a 2 0.12919 0.69152 1.21259 11.00000 -1.50000 H32b 2 0.21708 0.76185 1.25644 11.00000 -1.50000 H32c 2 0.03632 0.81537 1.25117 11.00000 -1.50000 AFIX 0 C33 1 0.41383 0.82368 0.43552 11.00000 0.02887 0.02305 0.02394 = -0.00420 -0.00596 -0.00250 C34 1 0.50992 0.81103 0.57763 11.00000 0.03023 0.02701 0.02328 = -0.00731 -0.00413 -0.00479 AFIX 43 H34 2 0.50440 0.84039 0.63391 11.00000 -1.20000 AFIX 0 C35 1 1.07806 0.26262 0.96451 11.00000 0.03803 0.02479 0.03899 = -0.01203 -0.01408 0.00202 AFIX 43 H35 2 1.09658 0.18927 1.00624 11.00000 -1.20000 AFIX 0 C36 1 0.17488 0.97334 0.88937 11.00000 0.03864 0.03125 0.04211 = -0.00758 -0.02073 0.00587 AFIX 137 H36a 2 0.24444 0.99257 0.83090 11.00000 -1.50000 H36b 2 0.15313 0.89574 0.89031 11.00000 -1.50000 H36c 2 0.07716 1.03631 0.89379 11.00000 -1.50000 AFIX 0 C37 1 0.40835 0.67290 1.09871 11.00000 0.03244 0.02565 0.02298 = -0.00574 -0.00824 0.00077 AFIX 43 H37 2 0.38180 0.62395 1.15604 11.00000 -1.20000 AFIX 0 C38 1 -0.07765 1.19468 0.30043 11.00000 0.03891 0.03112 0.03229 = -0.00085 -0.01016 -0.00230 AFIX 43 H38 2 -0.11627 1.20520 0.24413 11.00000 -1.20000 AFIX 0 C39 1 0.34995 0.85747 0.98862 11.00000 0.03086 0.02347 0.02788 = -0.00737 -0.01173 0.00354 C40 1 0.04222 1.09681 0.32068 11.00000 0.03111 0.02962 0.02893 = -0.00534 -0.00291 -0.00366 AFIX 43 H40 2 0.08587 1.03966 0.27840 11.00000 -1.20000 AFIX 0 C41 1 -0.08835 1.26432 0.44554 11.00000 0.03339 0.02439 0.03737 = -0.00702 -0.00425 -0.00232 AFIX 43 H41 2 -0.13415 1.32077 0.48822 11.00000 -1.20000 AFIX 0 C42 1 1.18396 0.28030 0.88358 11.00000 0.03361 0.03121 0.03898 = -0.01777 -0.01037 0.00491 AFIX 43 H42 2 1.27404 0.21744 0.86894 11.00000 -1.20000 AFIX 0 C43 1 0.88898 0.58308 0.40928 11.00000 0.03088 0.03079 0.03077 = -0.01004 -0.00503 -0.00012 AFIX 137 H43a 2 0.88070 0.64764 0.35591 11.00000 -1.50000 H43b 2 0.92666 0.60750 0.45759 11.00000 -1.50000 H43c 2 0.96211 0.50983 0.38872 11.00000 -1.50000 AFIX 0 C44 1 0.71123 0.66520 0.69820 11.00000 0.03597 0.03610 0.02372 = -0.00915 -0.00788 -0.00137 AFIX 137 H44a 2 0.73093 0.74432 0.69405 11.00000 -1.50000 H44b 2 0.60540 0.66614 0.73216 11.00000 -1.50000 H44c 2 0.78635 0.60381 0.73150 11.00000 -1.50000 AFIX 0 C45 1 0.46910 0.56570 0.35122 11.00000 0.04195 0.02797 0.02831 = -0.00748 -0.00987 -0.00478 AFIX 137 H45a 2 0.49088 0.52999 0.29370 11.00000 -1.50000 H45b 2 0.52453 0.50884 0.39789 11.00000 -1.50000 H45c 2 0.35693 0.58381 0.37557 11.00000 -1.50000 AFIX 0 C46 1 -0.14272 1.27888 0.36302 11.00000 0.03105 0.02522 0.04037 = -0.00044 -0.00679 -0.00080 AFIX 43 H46 2 -0.22495 1.34656 0.34859 11.00000 -1.20000 AFIX 0 C47 1 0.57282 0.99344 0.85290 11.00000 0.05078 0.03036 0.03635 = -0.00459 -0.00437 -0.00413 AFIX 137 H47a 2 0.59016 1.04211 0.79145 11.00000 -1.50000 H47b 2 0.48871 1.04081 0.89469 11.00000 -1.50000 H47c 2 0.66845 0.96944 0.87925 11.00000 -1.50000 AFIX 0 C0aa 1 1.16102 0.38881 0.82293 11.00000 0.03273 0.03817 0.03321 = -0.01484 -0.00909 -0.00316 AFIX 43 H0aa 2 1.23662 0.40010 0.76850 11.00000 -1.20000 AFIX 0 HKLF 4 END Q1 1 0.666667 0.722222 0.488889 11 0.05 0.44 Q2 1 0.333333 0.944444 0.311111 11 0.05 0.41 Q3 1 0.444444 0.861111 0.466667 11 0.05 0.36 Q4 1 0.333333 0.805556 0.977778 11 0.05 0.35 Q5 1 0.62963 0.388889 1.155556 11 0.05 0.35 Q6 1 0.703704 0.527778 0.511111 11 0.05 0.35 Q7 1 0.185185 0.944444 1.044444 11 0.05 0.34 Q8 1 0.148148 0.916667 0.977778 11 0.05 0.34 Q9 1 0.185185 0.944444 0.511111 11 0.05 0.34 Q10 1 0.333333 1.027778 0.444444 11 0.05 0.34 Q11 1 0.444444 0.833333 0.977778 11 0.05 0.32 Q12 1 0.555556 0.722222 0.266667 11 0.05 0.32 Q13 1 0.62963 0.75 0.4 11 0.05 0.32 Q14 1 0.259259 0.861111 0.444444 11 0.05 0.32 Q15 1 -0.148148 1.222222 0.333333 11 0.05 0.32 Q16 1 0.407407 0.944444 0.377778 11 0.05 0.31 Q17 1 0.333333 0.805556 0.511111 11 0.05 0.31 Q18 1 0.555556 0.638889 1.044444 11 0.05 0.31 Q19 1 0.037037 1.083333 0.444444 11 0.05 0.3 Q20 1 0.777778 0.666667 0.533333 11 0.05 0.3 Q21 1 0.925926 0.472222 0.911111 11 0.05 0.3 Q22 1 0.333333 0.972222 0.911111 11 0.05 0.3 Q23 1 0.185185 1.055556 0.711111 11 0.05 0.29 Q24 1 0.703704 0.611111 0.666667 11 0.05 0.29 Q25 1 0.592593 0.611111 0.622222 11 0.05 0.29 Q26 1 0.592593 0.777778 0.555556 11 0.05 0.29 Q27 1 0.148148 1.194444 0.488889 11 0.05 0.29 Q28 1 0.888889 0.388889 1.066667 11 0.05 0.29 Q29 1 0.592593 0.638889 0.533333 11 0.05 0.28 Q30 1 0.481481 0.666667 0.488889 11 0.05 0.28 Q31 1 0.148148 1.138889 0.333333 11 0.05 0.28 Q32 1 0.777778 0.194444 1.022222 11 0.05 0.28 Q33 1 0.222222 0.972222 0.577778 11 0.05 0.28 Q34 1 0.407407 0.611111 1.066667 11 0.05 0.27 Q35 1 0.666667 0.472222 1.066667 11 0.05 0.27 Q36 1 0.740741 0.722222 0.622222 11 0.05 0.26 Q37 1 0.518519 0.583333 0.266667 11 0.05 0.26 Q38 1 0.444444 0.666667 0.4 11 0.05 0.26 Q39 1 -0.074074 1.277778 0.311111 11 0.05 0.26 Q40 1 0.518519 0.722222 0.6 11 0.05 0.26 Q41 1 1.185185 0.361111 0.866667 11 0.05 0.26 Q42 1 0.62963 1.027778 0.777778 11 0.05 0.26 Q43 1 0.777778 0.694444 0.844444 11 0.05 0.25 Q44 1 0.185185 0.805556 1.133333 11 0.05 0.25 Q45 1 0.222222 0.944444 0.844444 11 0.05 0.25 Q46 1 0.555556 0.861111 0.511111 11 0.05 0.24 Q47 1 0.592593 0.916667 0.777778 11 0.05 0.24 Q48 1 0.666667 0.722222 0.333333 11 0.05 0.24 Q49 1 1.037037 0.555556 0.933333 11 0.05 0.24 Q50 1 -0.037037 0.75 1.266667 11 0.05 0.24 REM The information below was added by Olex2. REM REM R1 = 0.0641 for 4161 Fo > 4sig(Fo) and 0.0764 for all 5184 data REM 439 parameters refined using 0 restraints REM Highest difference peak 0.4364, deepest hole -0.4025 REM Mean Shift 0.0000, Max Shift 0.0009. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0764 REM R1_gt = 0.0641 REM wR_ref = 0.2124 REM GOOF = 1.0177 REM Shift_max = 0.0009 REM Shift_mean = 0.0000 REM Reflections_all = 5184 REM Reflections_gt = 4161 REM Parameters = 439 REM Hole = -0.4025 REM Peak = 0.4364 REM Flack = n/a ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.521 _oxdiff_exptl_absorpt_empirical_full_min 0.329