#------------------------------------------------------------------------------ #$Date: 2020-05-23 04:34:23 +0300 (Sat, 23 May 2020) $ #$Revision: 252296 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240576.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7240576 loop_ _publ_author_name 'I., Mantasha' 'Shahid, M.' 'Saleh, Hatem A. M.' 'Qasem, Khalil M. A.' 'Ahmad, Musheer' _publ_section_title ; A novel sustainable metal organic framework as the ultimate aqueous phase sensor for natural hazards: detection of nitrobenzene and F− at the ppb level and rapid and selective adsorption of methylene blue ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00356E _journal_year 2020 _chemical_formula_moiety 'C22 H21 Cu N4 O2, 2(N O3), H2 O' _chemical_formula_sum 'C22 H23 Cu N6 O9' _chemical_formula_weight 579.01 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_Int_Tables_number 2 _audit_creation_date 2018-06-04 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-05-10 deposited with the CCDC. 2020-05-22 downloaded from the CCDC. ; _cell_angle_alpha 73.201(3) _cell_angle_beta 78.789(3) _cell_angle_gamma 77.578(2) _cell_formula_units_Z 2 _cell_length_a 10.5292(9) _cell_length_b 11.1315(10) _cell_length_c 15.3249(14) _cell_measurement_reflns_used 6246 _cell_volume 1662.4(3) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _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)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.9973 _diffrn_measured_fraction_theta_max 0.9973 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0709 _diffrn_reflns_av_unetI/netI 0.0900 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 25727 _diffrn_reflns_theta_full 24.9998 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.81 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.705 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6520 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1120 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.8743. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.1566 _exptl_crystal_F_000 596.9873 _refine_diff_density_max 0.8189 _refine_diff_density_min -0.5895 _refine_diff_density_rms 0.1158 _refine_ls_d_res_high 0.8409 _refine_ls_d_res_low 7.2617 _refine_ls_goodness_of_fit_ref 1.1396 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 41 _refine_ls_number_parameters 352 _refine_ls_number_reflns 5832 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.1390 _refine_ls_R_factor_all 0.0770 _refine_ls_R_factor_gt 0.0567 _refine_ls_shift/su_max 0.1826 _refine_ls_shift/su_mean 0.0224 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1612 _refine_ls_wR_factor_ref 0.1761 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 12 _reflns_limit_h_min -12 _reflns_limit_k_max 13 _reflns_limit_k_min -12 _reflns_limit_l_max 18 _reflns_limit_l_min 0 _reflns_number_gt 4435 _reflns_number_total 5832 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL CELL 0.71073 10.5292 11.1315 15.3249 73.201 78.789 77.578 ZERR 2 0.0009 0.001 0.0014 0.003 0.003 0.002 LATT 1 SFAC C H Cu N O UNIT 44 46 2 12 18 DFIX 0.85 0.01 O1 H1 DFIX 0.85 0.01 O2 H2 DANG 1.891947 0.02 C1 H1 DANG 2.973434 0.02 Cu0A H1 DANG 1.887386 0.02 C7 H2 DANG 3.020889 0.02 Cu0A H2 L.S. 4 PLAN 20 TEMP 0 FMAP 2 ACTA ABIN MERG 2 OMIT -3 50 OMIT 0 -1 2 OMIT 0 -1 1 OMIT 1 1 1 OMIT 1 0 1 OMIT 1 1 0 OMIT -1 -1 2 OMIT -1 0 1 WGHT 0.1 FVAR 0.158725 REM REM REM Cu0A 3 0.26724 0.32854 0.30166 11.00000 0.02542 0.01363 0.02863 = -0.00596 -0.01360 -0.00039 N4 4 0.26334 1.14597 0.29830 11.00000 0.02070 0.01828 0.01851 = -0.00608 -0.00612 -0.00355 N2 4 0.17045 0.39320 0.19277 11.00000 0.02411 0.01415 0.02749 = -0.00457 -0.00903 -0.00300 N3 4 0.27037 0.51240 0.30071 11.00000 0.01869 0.01539 0.02611 = -0.00694 -0.00609 -0.00208 N1 4 0.36066 0.25906 0.41302 11.00000 0.02040 0.01409 0.03083 = -0.00693 -0.00972 -0.00070 C13 1 0.26278 0.89909 0.29469 11.00000 0.02122 0.01503 0.02248 = -0.00536 -0.00972 -0.00081 C10 1 0.26570 0.76342 0.29477 11.00000 0.02081 0.01586 0.02243 = -0.00570 -0.00483 -0.00291 N6 4 -0.11447 1.04455 0.33007 11.00000 0.02108 0.02747 0.07893 = -0.01193 -0.00519 0.00045 O8 5 -0.10440 0.94904 0.30264 11.00000 0.04935 0.02966 0.08709 = -0.01560 -0.01144 0.00411 C20 1 0.03448 0.47849 0.04028 11.00000 0.03061 0.02696 0.03134 = -0.00274 -0.01200 -0.00896 C14 1 0.18718 0.94889 0.36325 11.00000 0.02033 0.02033 0.02533 = -0.00380 -0.00427 -0.00254 AFIX 43 H14 2 0.13339 0.90039 0.40920 11.00000 -1.20000 AFIX 0 C17 1 0.33727 0.97680 0.22578 11.00000 0.04531 0.02290 0.03094 = -0.01371 -0.00212 -0.00794 AFIX 43 H17 2 0.38901 0.94643 0.17759 11.00000 -1.20000 AFIX 0 O7 5 -0.12768 1.03671 0.41352 11.00000 0.03892 0.08452 0.07087 = -0.02944 0.00644 -0.00977 O6 5 -0.10986 1.14858 0.27480 11.00000 0.04729 0.03010 0.11086 = 0.00385 -0.01939 -0.00880 C15 1 0.19128 1.07118 0.36373 11.00000 0.02072 0.02102 0.02778 = -0.00786 -0.00729 0.00135 AFIX 43 H15 2 0.14155 1.10302 0.41186 11.00000 -1.20000 AFIX 0 C12 1 0.15710 0.59278 0.30637 11.00000 0.01951 0.01838 0.04611 = -0.01242 -0.00992 0.00014 AFIX 43 H12 2 0.07924 0.56304 0.31143 11.00000 -1.20000 AFIX 0 C6 1 0.48895 0.20962 0.40516 11.00000 0.02185 0.01684 0.04180 = -0.00897 -0.01018 -0.00049 C16 1 0.33370 1.09795 0.22957 11.00000 0.05238 0.02457 0.02615 = -0.00473 -0.00638 -0.01237 AFIX 43 H16 2 0.38238 1.15000 0.18223 11.00000 -1.20000 AFIX 0 C2 1 0.29168 0.25317 0.49784 11.00000 0.02851 0.01689 0.03366 = -0.00829 -0.01420 -0.00076 C21 1 -0.02058 0.41433 0.12496 11.00000 0.02886 0.04859 0.03628 = 0.00006 -0.01188 -0.01706 AFIX 43 H21 2 -0.10603 0.39897 0.13295 11.00000 -1.20000 AFIX 0 C3 1 0.34960 0.19847 0.57637 11.00000 0.03801 0.03289 0.03046 = -0.00931 -0.01104 -0.00874 AFIX 43 H3 2 0.30108 0.19611 0.63426 11.00000 -1.20000 AFIX 0 C8 1 0.38131 0.55582 0.29279 11.00000 0.02298 0.02322 0.05953 = -0.01972 -0.01455 0.00094 AFIX 43 H8 2 0.46065 0.49980 0.29059 11.00000 -1.20000 AFIX 0 C4 1 0.48204 0.14701 0.56702 11.00000 0.03416 0.03369 0.04152 = -0.00305 -0.02359 -0.00371 AFIX 43 H4 2 0.52331 0.10780 0.61896 11.00000 -1.20000 AFIX 0 C22 1 0.04922 0.37261 0.19798 11.00000 0.03404 0.04936 0.02840 = 0.00272 -0.00992 -0.01918 AFIX 43 H22 2 0.00963 0.32758 0.25404 11.00000 -1.20000 AFIX 0 O5 5 0.84219 0.58539 0.31220 11.00000 0.03953 0.12552 0.13645 = -0.08523 -0.02483 0.00239 C9 1 0.38252 0.68132 0.28773 11.00000 0.02280 0.02275 0.05644 = -0.01438 -0.01123 -0.00353 AFIX 43 H9 2 0.46177 0.71000 0.27962 11.00000 -1.20000 AFIX 0 O3 5 0.71414 0.46240 0.30871 11.00000 0.06602 0.10279 0.20694 = -0.07289 -0.05549 0.00100 C5 1 0.55200 0.15417 0.48078 11.00000 0.02583 0.02538 0.04904 = -0.00715 -0.01493 0.00077 AFIX 43 H5 2 0.64139 0.12168 0.47375 11.00000 -1.20000 AFIX 0 C11 1 0.15087 0.71719 0.30505 11.00000 0.02216 0.02044 0.04542 = -0.01203 -0.00992 0.00167 AFIX 43 H11 2 0.07001 0.77006 0.31102 11.00000 -1.20000 AFIX 0 N5 4 0.75774 0.56771 0.27686 11.00000 0.05070 0.08355 0.10848 = -0.05036 -0.02247 0.00891 C19 1 0.15948 0.50207 0.03596 11.00000 0.04815 0.14613 0.03536 = 0.03212 -0.02300 -0.05761 AFIX 43 H19 2 0.20123 0.54675 -0.01937 11.00000 -1.20000 AFIX 0 O4 5 0.71200 0.64079 0.21320 11.00000 0.08330 0.17692 0.12398 = 0.01656 -0.06078 0.01281 C18 1 0.22192 0.46098 0.11120 11.00000 0.03894 0.11189 0.03842 = 0.01360 -0.01564 -0.04182 AFIX 43 H18 2 0.30491 0.48087 0.10598 11.00000 -1.20000 AFIX 0 O1 5 0.10061 0.33036 0.42025 11.00000 0.01981 0.02688 0.03100 = -0.00774 -0.00986 -0.00135 H1 2 0.02115 0.31669 0.43241 11.00000 -1.50000 O2 5 0.48640 0.29517 0.24131 11.00000 0.02808 0.02859 0.03227 = -0.00800 -0.00807 0.00056 H2 2 0.53808 0.33383 0.19639 11.00000 -1.50000 AFIX 6 O9 5 0.13697 0.71475 0.56356 11.00000 0.03238 0.06760 0.04801 = -0.01397 -0.00365 -0.01838 H9a 2 0.17165 0.64294 0.59477 11.00000 -1.50000 H9b 2 0.18542 0.73581 0.51225 11.00000 -1.50000 AFIX 0 C7 1 0.56182 0.21606 0.30989 11.00000 0.02545 0.02934 0.04919 = -0.01318 -0.00855 0.00291 AFIX 23 H7a 2 0.64250 0.24841 0.30372 11.00000 -1.20000 H7b 2 0.58522 0.13094 0.30076 11.00000 -1.20000 AFIX 0 C1 1 0.14713 0.31025 0.50414 11.00000 0.02764 0.04166 0.03188 = -0.01494 -0.01057 0.00331 AFIX 23 H1a 2 0.09762 0.25341 0.55242 11.00000 -1.20000 H1b 2 0.13382 0.39064 0.52018 11.00000 -1.20000 AFIX 0 HKLF 4 END Q1 1 0.65625 0.388889 0.155556 11 0.05 0.82 Q2 1 0.15625 0.805556 0.577778 11 0.05 0.7 Q3 1 0.8125 0.666667 0.177778 11 0.05 0.56 Q4 1 0.125 0.75 0.533333 11 0.05 0.55 Q5 1 0.71875 0.444444 0.311111 11 0.05 0.54 Q6 1 0.1875 0.444444 0.022222 11 0.05 0.53 Q7 1 0.28125 1.138889 0.266667 11 0.05 0.51 Q8 1 0.78125 0.666667 0.244444 11 0.05 0.51 Q9 1 0.25 0.722222 0.311111 11 0.05 0.49 Q10 1 0.6875 0.527778 0.244444 11 0.05 0.48 REM The information below was added by Olex2. REM REM R1 = 0.0567 for 4435 Fo > 4sig(Fo) and 0.0770 for all 5832 data REM 352 parameters refined using 6 restraints REM Highest difference peak 0.8189, deepest hole -0.5895 REM Mean Shift 0.0224, Max Shift 0.1826. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0770 REM R1_gt = 0.0567 REM wR_ref = 0.1761 REM GOOF = 1.1396 REM Shift_max = 0.1826 REM Shift_mean = 0.0224 REM Reflections_all = 5832 REM Reflections_gt = 4435 REM Parameters = 352 REM Hole = -0.5895 REM Peak = 0.8189 REM Flack = n/a ; _cod_data_source_file d0ce00356e2.cif _cod_data_source_block mf88_0m _cod_database_code 7240576 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All O(H) groups, All O(H,H) groups 2. Restrained distances O1-H1 0.85 with sigma of 0.01 O2-H2 0.85 with sigma of 0.01 C1-H1 1.891947 with sigma of 0.02 Cu0A-H1 2.973434 with sigma of 0.02 C7-H2 1.887386 with sigma of 0.02 Cu0A-H2 3.020889 with sigma of 0.02 3.a Free rotating group: O9(H9a,H9b) 3.b Secondary CH2 refined with riding coordinates: C7(H7a,H7b), C1(H1a,H1b) 3.c Aromatic/amide H refined with riding coordinates: C22(H22), C18(H18), C19(H19), C21(H21), C12(H12), C8(H8), C9(H9), C11(H11), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C14(H14) ; _shelx_fab_file ; -12 -3 1 0.7077 -0.1220 -12 -2 1 0.3750 0.3079 -12 -1 1 -0.6880 -0.1744 -11 -6 1 -0.5585 0.2999 -11 -6 2 -1.6498 0.1870 -11 -5 1 1.1547 -0.1316 -11 -5 2 0.8609 -0.0738 -11 -5 3 -1.5494 -0.0920 -11 -4 1 -0.3819 -0.1716 -11 -4 2 1.9257 -0.1740 -11 -4 3 4.6868 -0.1035 -11 -4 4 3.8327 -0.0771 -11 -3 1 0.9014 0.3190 -11 -3 2 1.4593 0.2623 -11 -3 3 1.9440 0.1915 -11 -3 4 0.8938 0.0832 -11 -2 1 -0.5330 -0.1145 -11 -2 2 -0.4612 -0.0827 -11 -2 3 -0.0527 -0.0866 -11 -2 4 1.9350 0.0364 -11 -2 5 0.5762 0.0404 -11 -1 1 1.8046 -0.1780 -11 -1 2 0.9239 -0.1695 -11 -1 3 1.5506 -0.0972 -11 -1 4 1.3950 -0.1326 -11 -1 5 2.5863 -0.0698 -11 0 1 0.7348 0.3033 -11 0 2 2.9148 0.2743 -11 0 3 2.6559 0.1829 -11 0 4 2.7133 0.0851 -11 0 5 0.9771 0.0083 -11 1 1 1.4236 -0.0466 -11 1 2 1.6179 -0.0279 -11 1 3 1.9966 -0.0794 -11 1 4 0.5490 0.0121 -11 2 1 -2.4796 -0.2205 -11 2 2 -0.4660 -0.2493 -11 2 3 0.4559 -0.1236 -11 2 4 2.5831 -0.1259 -11 3 1 0.0406 0.2306 -11 3 2 -0.3817 0.2138 -10 -8 1 1.0904 -0.2503 -10 -8 2 -1.0032 -0.1859 -10 -7 1 -0.6519 0.2400 -10 -7 2 1.0834 0.1757 -10 -7 3 0.7943 0.1655 -10 -6 1 0.6836 0.0692 -10 -6 2 0.5697 0.0471 -10 -6 3 -0.0852 0.0089 -10 -6 4 -0.2657 -0.0313 -10 -5 1 -0.3573 -0.2954 -10 -5 2 0.0456 -0.2498 -10 -5 3 1.5886 -0.2189 -10 -5 4 0.5801 -0.0960 -10 -5 5 1.6890 -0.0303 -10 -4 1 1.6327 0.2765 -10 -4 2 1.3658 0.2063 -10 -4 3 -0.4382 0.1356 -10 -4 4 1.1550 0.0643 -10 -4 5 0.7534 0.0478 -10 -4 6 3.0203 0.0479 -10 -3 1 -0.8670 0.0063 -10 -3 2 1.3299 0.0530 -10 -3 3 3.6607 0.0812 -10 -3 4 2.1961 0.0852 -10 -3 5 0.9012 0.0726 -10 -3 6 -1.9669 -0.0309 -10 -3 7 -0.6749 -0.0866 -10 -2 1 -0.4325 -0.2581 -10 -2 2 -0.3631 -0.2793 -10 -2 3 -0.5291 -0.2653 -10 -2 4 -0.8007 -0.1987 -10 -2 5 -1.4141 -0.1057 -10 -2 6 -1.1159 0.0051 -10 -2 7 -1.3013 0.0295 -10 -1 1 -0.9120 0.2463 -10 -1 2 -0.4339 0.1805 -10 -1 3 -0.1815 0.1217 -10 -1 4 -0.6372 0.1138 -10 -1 5 -1.3738 0.1096 -10 -1 6 -1.7340 0.0914 -10 -1 7 -1.8312 0.0128 -10 0 1 -0.7279 0.0360 -10 0 2 -0.8208 0.0815 -10 0 3 -0.7231 0.1213 -10 0 4 -0.9501 0.0797 -10 0 5 -1.6824 0.0299 -10 0 6 -1.2305 -0.0550 -10 0 7 -1.3687 -0.0413 -10 1 1 -1.9878 -0.2822 -10 1 2 -1.5091 -0.2570 -10 1 3 0.9864 -0.2344 -10 1 4 1.3590 -0.1953 -10 1 5 1.3007 -0.1494 -10 1 6 -1.2929 -0.0261 -10 1 7 -1.8586 0.0296 -10 2 1 0.8705 0.2374 -10 2 2 -0.2933 0.1668 -10 2 3 -0.8616 0.1178 -10 2 4 -0.1088 0.0943 -10 2 5 -1.2561 0.0918 -10 2 6 0.5264 0.0733 -10 2 7 -0.6403 0.0864 -10 3 1 -1.2716 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1.4905 -0.2826 10 4 2 -0.1277 -0.2299 10 4 3 -0.8267 -0.1697 10 4 4 -1.2514 -0.0650 10 4 5 -0.5126 -0.0201 10 4 6 0.1260 0.0681 10 4 7 0.2882 0.0330 10 4 8 0.1561 0.0410 10 4 9 0.4430 -0.0215 10 4 10 0.1763 -0.0044 10 4 11 1.0617 0.0540 10 4 12 -0.9600 0.0124 10 4 13 -1.6765 0.0672 10 5 0 -0.9054 0.2728 10 5 1 -1.3628 0.2455 10 5 2 -0.2347 0.1517 10 5 3 -0.9002 0.1164 10 5 4 0.1793 0.0612 10 5 5 -0.4211 0.0419 10 5 6 -0.3559 -0.0270 10 5 7 -0.6524 -0.0172 10 5 8 -0.6218 -0.0158 10 5 9 -0.7147 0.0208 10 5 10 0.4263 0.0168 10 5 11 0.0817 -0.0266 10 5 12 1.3669 0.0023 10 5 13 -0.4613 -0.0099 10 6 0 -0.2683 0.0061 10 6 1 0.5152 0.0712 10 6 2 -1.3311 0.0871 10 6 3 -0.8996 0.0283 10 6 4 -2.7299 -0.0085 10 6 5 -0.9869 -0.0276 10 6 6 0.2090 -0.0348 10 6 7 1.7975 -0.0269 10 6 8 1.9811 -0.0281 10 6 9 1.5258 0.0017 10 6 10 0.2244 0.0178 10 6 11 0.8871 -0.0479 10 6 12 -0.2610 -0.0322 10 6 13 1.3419 -0.0731 10 7 0 -0.2944 -0.2476 10 7 1 -1.4479 -0.2594 10 7 2 0.8229 -0.2293 10 7 3 0.0144 -0.1643 10 7 4 1.2179 -0.0850 10 7 5 0.5827 -0.0324 10 7 6 1.6408 0.0680 10 7 7 1.5217 0.0641 10 7 8 0.4666 0.0816 10 7 9 -0.5609 0.0083 10 7 10 -0.6492 -0.0428 10 7 11 -1.2909 0.0411 10 7 12 -0.9464 -0.0950 10 8 0 0.1278 0.1830 10 8 1 1.0960 0.1967 10 8 2 0.0560 0.1541 10 8 3 0.6461 0.1228 10 8 4 -0.5448 0.0780 10 8 5 -0.5970 0.0149 10 8 6 0.3214 -0.0685 10 8 7 1.4225 0.0549 10 8 8 1.5824 0.0289 10 8 9 -0.1701 -0.0110 10 8 10 -1.1697 -0.0468 10 8 11 -1.4509 -0.1162 10 9 1 -2.4755 0.0814 10 9 2 -0.8819 0.0265 10 9 3 1.7110 0.0006 10 9 4 2.6658 0.0056 10 9 5 1.7912 -0.0052 10 9 6 -0.9501 -0.0328 10 9 7 -1.1998 -0.0952 10 9 8 -1.6457 0.0540 10 9 9 -1.0945 0.0142 10 9 10 -0.5051 -0.0770 10 10 5 0.0877 0.0262 10 10 6 0.0740 0.0184 11 -3 0 -1.2951 -0.2249 11 -3 1 -0.5057 -0.2897 11 -3 2 0.2971 -0.1799 11 -3 3 0.8720 -0.1163 11 -3 4 1.8289 0.0030 11 -2 0 -0.7744 0.1805 11 -2 1 0.1621 0.1793 11 -2 2 1.8917 0.1136 11 -2 3 2.2476 0.1349 11 -2 4 1.9201 -0.0122 11 -2 5 2.6969 -0.0586 11 -2 6 1.2569 -0.0968 11 -2 7 1.0057 -0.0501 11 -1 0 -0.6464 0.0387 11 -1 1 -0.0557 0.0555 11 -1 2 -0.6169 0.1126 11 -1 3 -1.2606 0.0636 11 -1 4 -0.5051 0.0400 11 -1 5 1.0495 0.0009 11 -1 6 2.9190 0.0065 11 -1 7 2.3980 -0.0004 11 -1 8 1.2158 -0.0839 11 0 0 0.0951 -0.2944 11 0 1 -0.2133 -0.2595 11 0 2 0.3939 -0.2044 11 0 3 -0.8726 -0.1382 11 0 4 -3.0890 -0.0543 11 0 5 -2.8621 -0.0052 11 0 6 -1.4221 0.0899 11 0 7 -0.2526 0.0592 11 0 8 1.2584 0.0514 11 0 9 0.5974 0.0020 11 1 0 0.2707 0.2353 11 1 1 -0.9298 0.1881 11 1 2 -1.5955 0.0984 11 1 3 -1.6462 0.0643 11 1 4 -1.1385 0.0032 11 1 5 -0.7010 0.0321 11 1 6 -0.3002 -0.0288 11 1 7 -0.4312 -0.0524 11 1 8 -1.5502 -0.0775 11 1 9 -0.0775 -0.0224 11 1 10 -1.2817 0.1130 11 2 0 0.9122 0.0578 11 2 1 0.8939 0.0773 11 2 2 -0.0944 0.0995 11 2 3 -1.3928 0.0914 11 2 4 -2.1954 0.0858 11 2 5 -1.3731 -0.0030 11 2 6 0.2114 -0.0407 11 2 7 0.9905 -0.0390 11 2 8 1.4583 -0.0492 11 2 9 0.5669 0.0394 11 2 10 0.9974 -0.0134 11 2 11 -0.6479 -0.0287 11 3 0 0.3736 -0.2898 11 3 1 -0.4492 -0.2519 11 3 2 -1.7147 -0.1917 11 3 3 -2.3405 -0.1354 11 3 4 -1.8736 -0.0764 11 3 5 -0.2124 -0.0320 11 3 6 1.5697 0.0475 11 3 7 2.3690 0.0401 11 3 8 1.8214 0.0700 11 3 9 0.8007 -0.0189 11 3 10 -0.9401 0.0159 11 3 11 -1.7965 0.0008 11 4 0 -1.9656 0.1867 11 4 1 -1.3912 0.1477 11 4 2 -0.1167 0.0957 11 4 3 0.4215 0.0636 11 4 4 0.9494 0.0143 11 4 5 0.2510 0.0234 11 4 6 -0.2591 -0.0361 11 4 7 -0.5497 0.0207 11 4 8 -0.4866 -0.0077 11 4 9 0.1131 0.0072 11 4 10 0.3389 0.0038 11 4 11 0.0507 -0.0288 11 5 0 1.4606 0.1041 11 5 1 0.5040 0.1408 11 5 2 -0.8963 0.1079 11 5 3 -0.4882 0.0629 11 5 4 -0.7605 0.0748 11 5 5 0.4856 0.0161 11 5 6 0.2746 -0.0114 11 5 7 0.4724 -0.0945 11 5 8 0.7094 -0.0750 11 5 9 0.8072 -0.0110 11 5 10 0.5671 0.0165 11 5 11 0.1349 0.0875 11 6 0 -0.3199 -0.2937 11 6 1 -0.9530 -0.2857 11 6 2 0.0372 -0.1939 11 6 3 -0.0457 -0.1274 11 6 4 1.9789 -0.0889 11 6 5 0.6050 0.0018 11 6 6 0.3850 0.0384 11 6 7 -0.9544 0.0373 11 6 8 -1.0152 0.0498 11 6 9 -1.0647 0.0165 11 6 10 -1.0978 0.0169 11 6 11 -1.9094 -0.0122 11 7 0 -0.8018 0.0556 11 7 1 -0.9605 0.1048 11 7 2 -2.7597 0.1305 11 7 3 -1.0431 0.0763 11 7 4 -1.5196 0.0244 11 7 5 0.1549 -0.0089 11 7 6 -0.5513 -0.0059 11 7 7 1.1118 0.0472 11 7 8 1.3998 -0.0122 11 7 9 0.8718 -0.0141 11 7 10 -0.5217 -0.0408 11 8 2 -0.8173 0.0674 11 8 3 -0.6115 0.0344 11 8 4 2.0628 -0.0028 11 8 5 0.7722 0.0463 11 8 6 -0.3673 0.0520 11 8 7 -2.0638 -0.0761 11 8 8 -0.6111 -0.0386 12 0 0 0.6102 0.0719 12 0 1 0.3768 0.0555 12 0 2 -0.3378 0.0329 12 0 3 -0.3332 0.0296 12 0 4 -1.2414 0.0269 12 0 5 -2.4470 -0.0350 12 1 0 0.0580 0.1583 12 1 1 -0.5736 0.1907 12 1 2 -0.8633 0.1280 12 1 3 -0.7414 0.0682 12 1 4 -0.4731 0.0280 12 1 5 -1.4357 -0.0275 12 1 6 -1.1178 -0.0389 12 1 7 0.2158 -0.0616 12 2 0 -0.6626 -0.2013 12 2 1 -1.0847 -0.2325 12 2 2 -1.3740 -0.1393 12 2 3 -0.2378 -0.1092 12 2 4 1.4025 -0.0468 12 2 5 2.5553 0.0380 12 2 6 1.6836 0.0641 12 2 7 1.4754 0.0718 12 3 0 0.2351 0.0107 12 3 1 0.3892 0.0399 12 3 2 0.8845 0.0083 12 3 3 0.8438 0.0308 12 3 4 0.5442 -0.0180 12 3 5 -0.1449 -0.0505 12 3 6 -0.1397 -0.0535 12 3 7 0.1500 0.0026 12 3 8 0.7315 0.0357 12 4 0 0.2386 0.2104 12 4 1 -1.5770 0.2079 12 4 2 -1.4462 0.1432 12 4 3 -0.5967 0.0702 12 4 4 0.0721 0.0535 12 4 5 0.4566 0.0189 12 4 6 0.7426 0.0088 12 4 7 1.2948 -0.0320 12 4 8 2.3617 -0.0642 12 5 1 -0.2739 -0.2339 12 5 2 0.1874 -0.1570 12 5 3 1.0169 -0.1219 12 5 4 1.0926 -0.0558 12 5 5 0.3366 0.0270 12 5 6 -0.1244 0.0323 12 5 7 0.5882 0.0065 12 5 8 1.3806 0.0562 12 6 3 -0.9772 0.0362 12 6 4 -0.3255 0.0309 12 6 5 1.1437 -0.0089 12 6 6 1.4300 -0.0275 0 0 0 0.0 0.0 ; _iucr_refine_fcf_details ; data_mf88_0m_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 10.5292(9) _cell_length_b 11.1315(10) _cell_length_c 15.3249(14) _cell_angle_alpha 73.201(3) _cell_angle_beta 78.789(3) _cell_angle_gamma 77.578(2) _cell_volume 1662.4(3) 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 -12 -3 1 37.809 27.901 26.504 65.236 o -12 -2 1 200.213 216.835 31.462 32.996 o -12 -1 1 53.446 27.386 35.922 35.563 o -11 -6 1 53.473 38.616 28.655 55.173 o -11 -6 2 12.305 -20.558 21.367 101.920 o -11 -5 1 89.954 84.569 43.696 23.453 o -11 -5 2 358.748 350.980 34.512 18.968 o -11 -5 3 167.007 159.361 29.245 41.418 o -11 -4 1 141.329 152.166 30.206 41.532 o -11 -4 2 1.732 4.374 34.056 40.175 o -11 -4 3 12.588 18.552 27.362 62.066 o -11 -4 4 150.355 150.559 35.281 31.690 o -11 -3 1 38.752 45.522 24.822 73.629 o -11 -3 2 37.355 30.979 28.633 55.995 o -11 -3 3 118.259 104.628 25.762 58.786 o -11 -3 4 63.506 54.881 28.279 55.717 o -11 -2 1 147.514 138.043 23.489 61.342 o -11 -2 2 173.435 197.976 27.386 43.181 o -11 -2 3 2.757 6.575 19.988 116.595 o -11 -2 4 4.471 14.968 35.056 37.899 o -11 -2 5 64.379 113.132 28.261 53.961 o -11 -1 1 163.169 242.669 40.685 23.134 o -11 -1 2 11.748 23.737 40.341 28.591 o -11 -1 3 1.203 -22.278 19.562 121.778 o -11 -1 4 55.623 54.056 25.371 69.140 o -11 -1 5 32.144 21.065 31.449 46.735 o -11 0 1 415.143 433.359 30.718 17.171 o -11 0 2 165.147 193.645 57.356 12.966 o -11 0 3 770.001 709.665 49.500 5.781 o -11 0 4 5.921 -8.283 27.798 60.291 o -11 0 5 150.612 152.471 33.709 34.152 o -11 1 1 156.440 143.978 35.483 31.266 o -11 1 2 492.542 426.500 61.132 7.837 o -11 1 3 19.511 57.157 44.059 23.880 o -11 1 4 121.278 147.301 28.306 48.052 o -11 2 1 23.178 5.978 29.242 54.303 o -11 2 2 95.953 92.997 34.399 36.598 o -11 2 3 39.327 9.526 36.120 35.483 o -11 2 4 184.196 101.214 36.326 29.795 o -11 3 1 5.483 8.487 28.156 58.751 o -11 3 2 0.475 12.542 47.631 20.538 o -10 -8 1 248.351 254.249 38.219 22.340 o -10 -8 2 0.566 -3.985 20.220 113.981 o -10 -7 1 1.189 -24.973 16.831 164.487 o -10 -7 2 243.508 231.448 29.497 32.309 o -10 -7 3 279.122 281.520 32.221 25.604 o -10 -6 1 36.254 19.623 18.895 127.175 o -10 -6 2 1.749 -15.307 19.170 126.797 o -10 -6 3 207.019 184.621 28.695 38.175 o -10 -6 4 356.091 332.769 35.348 18.943 o -10 -5 1 284.298 284.990 34.508 23.316 o -10 -5 2 31.796 29.331 25.250 72.007 o -10 -5 3 459.894 496.498 44.546 11.073 o -10 -5 4 206.207 197.910 29.410 36.466 o -10 -5 5 110.872 102.784 25.888 59.215 o -10 -4 1 77.869 69.540 19.044 111.230 o -10 -4 2 5.862 8.179 17.030 160.440 o -10 -4 3 15.178 42.542 29.372 53.647 o -10 -4 4 73.778 66.075 21.871 88.098 o -10 -4 5 259.944 278.980 51.005 14.082 o -10 -4 6 155.093 169.019 37.499 28.059 o -10 -3 1 75.193 64.630 18.055 123.533 o -10 -3 2 133.326 145.208 27.235 50.118 o -10 -3 3 12.510 -7.779 18.562 134.980 o -10 -3 4 13.292 16.340 19.517 121.680 o -10 -3 5 18.669 38.052 21.475 99.681 o -10 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118.088 99.033 20.054 88.474 o 10 3 11 150.456 165.388 26.277 50.024 o 10 3 12 0.699 -9.751 17.903 145.393 o 10 3 13 304.062 279.027 36.473 21.155 o 10 4 0 413.342 422.995 31.826 16.980 o 10 4 1 2.092 -17.801 13.361 260.998 o 10 4 2 1002.030 1034.890 37.624 3.998 o 10 4 3 279.737 295.453 23.041 34.744 o 10 4 4 57.026 48.729 14.015 206.373 o 10 4 5 561.848 542.528 33.555 11.085 o 10 4 6 75.597 84.367 17.766 123.555 o 10 4 7 18.412 15.635 14.179 228.337 o 10 4 8 25.537 23.786 16.000 177.706 o 10 4 9 171.228 177.461 20.554 64.527 o 10 4 10 883.859 867.309 50.817 4.533 o 10 4 11 94.718 92.640 18.872 104.867 o 10 4 12 163.412 124.894 22.261 64.569 o 10 4 13 237.670 283.254 36.264 23.858 o 10 5 0 178.233 188.220 23.817 51.999 o 10 5 1 424.203 499.177 30.092 15.964 o 10 5 2 1143.290 1108.960 40.310 3.235 o 10 5 3 86.135 109.442 17.090 122.605 o 10 5 4 968.853 975.214 37.160 4.320 o 10 5 5 220.867 176.625 20.658 54.784 o 10 5 6 388.864 399.282 33.967 17.326 o 10 5 7 991.128 926.775 43.590 4.131 o 10 5 8 128.713 125.866 22.912 67.751 o 10 5 9 204.743 207.002 28.954 36.993 o 10 5 10 51.627 68.400 25.290 69.316 o 10 5 11 691.085 639.145 49.843 6.644 o 10 5 12 821.290 737.773 64.223 4.478 o 10 5 13 10.439 3.854 34.643 38.807 o 10 6 0 0.799 -23.038 15.898 184.381 o 10 6 1 225.042 209.246 21.945 48.364 o 10 6 2 91.255 80.976 14.669 159.508 o 10 6 3 635.562 675.383 34.375 8.658 o 10 6 4 186.077 199.707 24.005 49.637 o 10 6 5 31.413 59.998 21.252 99.491 o 10 6 6 607.258 598.060 33.567 9.771 o 10 6 7 425.725 340.294 28.118 19.704 o 10 6 8 2.906 -12.213 18.140 141.598 o 10 6 9 54.813 37.019 18.316 129.689 o 10 6 10 5.781 2.985 17.508 151.908 o 10 6 11 283.364 244.542 23.876 35.855 o 10 6 12 60.001 62.773 18.992 117.159 o 10 6 13 69.879 17.254 22.825 84.988 o 10 7 0 29.003 20.454 19.716 117.809 o 10 7 1 7.326 8.816 13.959 238.392 o 10 7 2 180.207 149.533 25.160 50.582 o 10 7 3 13.250 6.759 20.593 109.566 o 10 7 4 753.949 656.619 42.202 6.681 o 10 7 5 101.714 62.355 31.952 42.392 o 10 7 6 140.198 161.312 32.326 36.946 o 10 7 7 374.979 384.158 52.394 11.172 o 10 7 8 81.874 100.428 28.525 52.297 o 10 7 9 18.599 29.213 21.621 98.651 o 10 7 10 2.906 -10.092 19.687 120.226 o 10 7 11 3.845 -21.632 22.322 93.509 o 10 7 12 193.287 132.365 21.716 60.514 o 10 8 0 3.747 -19.250 25.588 71.167 o 10 8 1 172.550 181.957 29.689 39.178 o 10 8 2 93.497 73.904 23.632 73.512 o 10 8 3 46.547 71.123 22.345 88.054 o 10 8 4 329.743 280.699 31.858 23.361 o 10 8 5 3.303 11.821 36.517 34.936 o 10 8 6 71.942 49.580 26.321 63.462 o 10 8 7 49.176 50.911 26.605 63.613 o 10 8 8 9.453 37.570 31.555 46.633 o 10 8 9 76.832 87.770 34.394 37.352 o 10 8 10 59.979 111.583 30.137 48.155 o 10 8 11 259.572 231.173 39.924 21.010 o 10 9 1 9.363 -15.133 23.003 88.002 o 10 9 2 2.122 -27.420 27.872 59.983 o 10 9 3 128.054 132.365 35.856 32.072 o 10 9 4 290.183 256.676 43.853 17.261 o 10 9 5 341.809 336.682 69.462 7.794 o 10 9 6 657.259 505.330 121.856 2.516 o 10 9 7 40.914 33.752 25.536 69.874 o 10 9 8 221.223 135.854 36.227 27.687 o 10 9 9 346.062 369.347 90.499 4.937 o 10 9 10 4.415 -2.821 59.539 13.145 o 10 10 5 163.760 163.144 42.074 22.875 o 10 10 6 52.954 42.603 31.904 44.708 o 11 -3 0 7.888 -10.131 28.872 55.883 o 11 -3 1 13.690 28.905 31.009 48.285 o 11 -3 2 2.876 -13.259 29.843 52.322 o 11 -3 3 84.084 37.311 41.677 26.124 o 11 -3 4 4.845 1.114 26.151 68.126 o 11 -2 0 0.489 -6.429 25.375 72.374 o 11 -2 1 109.928 142.346 40.975 25.543 o 11 -2 2 82.120 98.314 35.281 35.272 o 11 -2 3 43.723 44.350 33.263 41.397 o 11 -2 4 231.959 202.491 42.656 20.157 o 11 -2 5 14.683 25.141 28.905 55.556 o 11 -2 6 433.532 306.029 65.096 8.086 o 11 -2 7 116.339 85.339 29.882 46.366 o 11 -1 0 14.629 -7.874 24.218 79.323 o 11 -1 1 175.757 168.254 35.128 30.388 o 11 -1 2 2.185 7.250 21.913 97.017 o 11 -1 3 238.121 249.798 40.062 21.284 o 11 -1 4 132.275 141.351 33.721 35.309 o 11 -1 5 191.471 156.668 36.193 28.541 o 11 -1 6 258.558 294.838 63.309 9.833 o 11 -1 7 14.189 -31.357 55.172 15.304 o 11 -1 8 586.469 541.008 96.850 3.688 o 11 0 0 530.569 482.705 51.072 8.875 o 11 0 1 1.888 21.773 24.599 76.921 o 11 0 2 372.149 342.371 44.464 14.181 o 11 0 3 151.393 225.399 55.966 13.540 o 11 0 4 72.861 82.852 26.022 63.395 o 11 0 5 802.329 796.896 61.258 4.593 o 11 0 6 1.837 -11.188 24.904 75.134 o 11 0 7 807.074 811.132 75.416 3.817 o 11 0 8 245.748 303.002 44.739 17.250 o 11 0 9 440.536 367.569 72.697 6.645 o 11 1 0 0.510 -12.728 16.910 162.960 o 11 1 1 5.099 10.515 12.390 302.632 o 11 1 2 17.813 22.795 22.863 88.509 o 11 1 3 1.283 -8.009 21.360 102.136 o 11 1 4 205.285 175.019 50.211 16.062 o 11 1 5 29.135 11.054 23.123 86.294 o 11 1 6 190.737 178.750 59.340 12.044 o 11 1 7 415.694 344.927 42.928 13.800 o 11 1 8 2.673 -54.473 23.022 87.919 o 11 1 9 87.762 86.771 27.636 55.475 o 11 1 10 39.625 19.779 21.710 96.645 o 11 2 0 204.315 239.615 26.446 39.988 o 11 2 1 293.631 315.199 27.959 27.661 o 11 2 2 25.558 37.971 19.613 118.432 o 11 2 3 97.924 76.039 15.742 141.325 o 11 2 4 0.687 -4.581 11.749 337.556 o 11 2 5 273.761 279.528 19.442 41.008 o 11 2 6 150.763 183.326 19.362 73.323 o 11 2 7 116.646 109.487 27.958 51.100 o 11 2 8 614.450 654.593 60.265 6.160 o 11 2 9 60.619 61.068 23.296 80.407 o 11 2 10 69.057 58.630 23.758 76.726 o 11 2 11 99.164 102.095 21.423 83.359 o 11 3 0 328.638 364.734 36.852 18.520 o 11 3 1 28.878 14.177 16.814 161.563 o 11 3 2 305.025 304.821 32.366 23.589 o 11 3 3 83.677 137.609 20.367 89.969 o 11 3 4 10.263 -0.634 15.942 183.016 o 11 3 5 349.393 276.722 30.773 23.279 o 11 3 6 4.690 10.953 11.921 326.865 o 11 3 7 355.294 363.573 43.595 14.655 o 11 3 8 55.364 85.953 25.022 69.656 o 11 3 9 166.926 185.069 35.922 29.328 o 11 3 10 283.895 330.986 28.860 26.958 o 11 3 11 5.038 -5.405 20.590 109.886 o 11 4 0 56.387 67.053 20.149 105.463 o 11 4 1 384.705 387.380 32.955 18.135 o 11 4 2 78.113 86.077 25.367 65.766 o 11 4 3 59.354 82.018 19.075 114.066 o 11 4 4 178.780 218.822 21.174 57.058 o 11 4 5 5.966 8.686 25.084 74.006 o 11 4 6 427.905 357.833 25.320 20.494 o 11 4 7 117.054 144.050 21.671 74.182 o 11 4 8 173.486 146.351 26.129 48.923 o 11 4 9 361.618 385.384 33.250 18.880 o 11 4 10 7.420 -25.349 17.703 148.577 o 11 4 11 292.816 391.536 53.928 11.747 o 11 5 0 163.659 142.117 24.808 54.202 o 11 5 1 400.836 327.024 31.038 19.616 o 11 5 2 175.034 178.908 27.424 43.866 o 11 5 3 425.114 403.590 28.426 18.268 o 11 5 4 2.124 -0.816 13.804 244.538 o 11 5 5 493.093 522.787 32.255 13.072 o 11 5 6 435.321 425.495 34.992 15.096 o 11 5 7 61.834 82.392 18.986 114.335 o 11 5 8 182.990 174.488 24.716 49.855 o 11 5 9 110.127 133.409 27.116 53.318 o 11 5 10 598.231 537.933 50.809 7.877 o 11 5 11 262.307 220.238 24.453 38.418 o 11 6 0 96.601 81.941 23.348 74.080 o 11 6 1 0.017 -17.456 18.253 139.867 o 11 6 2 323.291 258.491 24.147 31.252 o 11 6 3 6.842 -19.447 14.043 236.035 o 11 6 4 164.481 146.129 19.158 75.498 o 11 6 5 136.247 106.714 18.105 95.649 o 11 6 6 1.066 -19.914 18.072 142.674 o 11 6 7 304.719 259.260 41.897 17.979 o 11 6 8 113.257 83.837 43.265 23.552 o 11 6 9 31.786 28.424 19.403 120.772 o 11 6 10 12.150 -5.952 19.170 126.577 o 11 6 11 3.049 -4.144 19.828 118.516 o 11 7 0 5.813 -21.072 21.510 100.687 o 11 7 1 98.340 69.813 25.690 63.083 o 11 7 2 0.831 -0.472 20.194 114.271 o 11 7 3 454.090 477.680 62.317 7.750 o 11 7 4 161.561 144.474 33.813 33.630 o 11 7 5 192.006 237.468 32.254 31.730 o 11 7 6 485.488 519.070 51.406 9.130 o 11 7 7 137.480 107.287 28.648 47.421 o 11 7 8 10.859 5.584 22.504 91.870 o 11 7 9 2.533 -20.664 16.493 171.296 o 11 7 10 203.773 164.143 36.811 27.135 o 11 8 2 1.636 22.694 20.390 111.887 o 11 8 3 101.383 113.238 27.553 53.569 o 11 8 4 13.041 -13.259 18.965 129.298 o 11 8 5 121.337 108.035 25.379 59.708 o 11 8 6 44.899 78.547 34.929 37.235 o 11 8 7 24.745 21.395 27.388 61.667 o 11 8 8 211.497 174.845 36.791 26.632 o 12 0 0 8.962 -8.650 26.874 64.492 o 12 0 1 82.820 47.487 30.778 46.711 o 12 0 2 29.859 41.783 37.906 32.175 o 12 0 3 42.811 72.096 59.539 13.044 o 12 0 4 66.991 101.986 35.281 35.668 o 12 0 5 23.934 31.357 27.351 61.718 o 12 1 0 111.580 82.941 34.902 35.250 o 12 1 1 74.290 107.584 32.273 41.819 o 12 1 2 3.868 21.976 26.513 66.200 o 12 1 3 227.019 236.139 40.694 21.336 o 12 1 4 33.325 13.008 24.856 74.576 o 12 1 5 74.298 120.037 51.203 17.248 o 12 1 6 170.012 106.682 31.279 38.849 o 12 1 7 20.023 21.258 31.952 45.458 o 12 2 0 111.418 93.795 25.663 60.541 o 12 2 1 6.616 -30.413 16.419 172.736 o 12 2 2 97.099 87.892 30.833 44.855 o 12 2 3 30.253 40.179 19.909 114.324 o 12 2 4 189.650 131.439 33.961 32.306 o 12 2 5 9.649 3.882 26.594 65.834 o 12 2 6 94.489 114.910 33.680 37.679 o 12 2 7 301.426 245.642 40.819 18.910 o 12 3 0 40.278 21.086 19.816 115.308 o 12 3 1 30.675 6.928 28.118 58.559 o 12 3 2 40.621 -27.938 16.593 164.870 o 12 3 3 20.241 -4.152 14.727 213.063 o 12 3 4 1.839 -22.855 18.485 136.374 o 12 3 5 95.687 99.677 18.973 102.670 o 12 3 6 58.714 64.402 20.017 106.557 o 12 3 7 5.668 25.932 20.281 112.869 o 12 3 8 51.841 54.778 18.849 121.626 o 12 4 0 510.485 593.207 56.676 7.638 o 12 4 1 93.696 104.801 24.138 68.800 o 12 4 2 8.850 17.323 19.313 124.486 o 12 4 3 137.895 103.303 22.371 70.630 o 12 4 4 10.062 1.513 23.032 87.756 o 12 4 5 276.587 285.765 30.536 27.207 o 12 4 6 1.150 12.332 27.699 60.718 o 12 4 7 418.687 438.866 36.429 14.874 o 12 4 8 546.765 480.966 68.458 6.268 o 12 5 1 289.426 260.917 31.135 26.611 o 12 5 2 777.718 697.821 44.018 6.159 o 12 5 3 237.393 152.213 34.246 28.971 o 12 5 4 91.081 93.434 18.593 108.394 o 12 5 5 215.311 176.909 36.724 26.511 o 12 5 6 154.910 126.783 21.016 71.366 o 12 5 7 464.943 488.685 31.731 14.392 o 12 5 8 11.701 26.624 38.538 31.318 o 12 6 3 54.505 77.778 20.143 104.850 o 12 6 4 180.899 156.801 21.858 60.059 o 12 6 5 2.902 -40.812 18.448 136.914 o 12 6 6 420.684 373.843 37.698 15.238 o ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 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 Cu0A Cu 0.26724(4) 0.32854(4) 0.30166(3) 0.02153(18) Uani 1.000000 D N4 N 0.2633(3) 1.1460(3) 0.2983(2) 0.0184(7) Uani 1.000000 . N2 N 0.1704(3) 0.3932(3) 0.1928(2) 0.0214(7) Uani 1.000000 . N3 N 0.2704(3) 0.5124(3) 0.3007(2) 0.0194(7) Uani 1.000000 . N1 N 0.3607(3) 0.2591(3) 0.4130(2) 0.0210(7) Uani 1.000000 . C13 C 0.2628(3) 0.8991(3) 0.2947(2) 0.0189(8) Uani 1.000000 . C10 C 0.2657(3) 0.7634(3) 0.2948(2) 0.0193(8) Uani 1.000000 . N6 N -0.1145(3) 1.0445(4) 0.3301(3) 0.0439(11) Uani 1.000000 . O8 O -0.1044(3) 0.9490(3) 0.3026(3) 0.0567(10) Uani 1.000000 . C20 C 0.0345(4) 0.4785(4) 0.0403(3) 0.0289(10) Uani 1.000000 . C14 C 0.1872(4) 0.9489(3) 0.3632(3) 0.0224(9) Uani 1.000000 . C17 C 0.3373(4) 0.9768(4) 0.2258(3) 0.0317(10) Uani 1.000000 . O7 O -0.1277(3) 1.0367(4) 0.4135(3) 0.0649(11) Uani 1.000000 . O6 O -0.1099(3) 1.1486(3) 0.2748(3) 0.0660(12) Uani 1.000000 . C15 C 0.1913(4) 1.0712(3) 0.3637(3) 0.0231(9) Uani 1.000000 . C12 C 0.1571(4) 0.5928(3) 0.3064(3) 0.0269(9) Uani 1.000000 . C6 C 0.4889(4) 0.2096(3) 0.4052(3) 0.0262(9) Uani 1.000000 . C16 C 0.3337(4) 1.0980(4) 0.2296(3) 0.0337(10) Uani 1.000000 . C2 C 0.2917(4) 0.2532(3) 0.4978(3) 0.0251(9) Uani 1.000000 . C21 C -0.0206(4) 0.4143(4) 0.1250(3) 0.0376(11) Uani 1.000000 . C3 C 0.3496(4) 0.1985(4) 0.5764(3) 0.0322(10) Uani 1.000000 . C8 C 0.3813(4) 0.5558(4) 0.2928(3) 0.0328(10) Uani 1.000000 . C4 C 0.4820(4) 0.1470(4) 0.5670(3) 0.0356(11) Uani 1.000000 . C22 C 0.0492(4) 0.3726(4) 0.1980(3) 0.0373(11) Uani 1.000000 . O5 O 0.8422(4) 0.5854(5) 0.3122(4) 0.0902(16) Uani 1.000000 . C9 C 0.3825(4) 0.6813(4) 0.2877(3) 0.0324(10) Uani 1.000000 . O3 O 0.7141(5) 0.4624(6) 0.3087(5) 0.115(2) Uani 1.000000 . C5 C 0.5520(4) 0.1542(4) 0.4808(3) 0.0334(10) Uani 1.000000 . C11 C 0.1509(4) 0.7172(4) 0.3050(3) 0.0287(10) Uani 1.000000 . N5 N 0.7577(5) 0.5677(6) 0.2769(4) 0.0770(16) Uani 1.000000 . C19 C 0.1595(5) 0.5021(7) 0.0360(4) 0.080(2) Uani 1.000000 . O4 O 0.7120(5) 0.6408(7) 0.2132(4) 0.139(3) Uani 1.000000 . C18 C 0.2219(5) 0.4610(6) 0.1112(3) 0.0642(18) Uani 1.000000 . O1 O 0.1006(2) 0.3304(2) 0.42025(18) 0.0254(6) Uani 1.000000 D O2 O 0.4864(3) 0.2952(3) 0.24131(19) 0.0299(7) Uani 1.000000 D O9 O 0.1370(3) 0.7148(4) 0.5636(2) 0.0483(9) Uani 1.000000 . C7 C 0.5618(4) 0.2161(4) 0.3099(3) 0.0347(10) Uani 1.000000 D C1 C 0.1471(4) 0.3102(4) 0.5041(3) 0.0331(10) Uani 1.000000 D H22 H 0.0096(4) 0.3276(4) 0.2540(3) 0.0448(13) Uiso 1.000000 R H18 H 0.3049(5) 0.4809(6) 0.1060(3) 0.077(2) Uiso 1.000000 R H19 H 0.2012(5) 0.5468(7) -0.0194(4) 0.096(3) Uiso 1.000000 R H21 H -0.1060(4) 0.3990(4) 0.1330(3) 0.0451(14) Uiso 1.000000 R H12 H 0.0792(4) 0.5630(3) 0.3114(3) 0.0323(11) Uiso 1.000000 R H8 H 0.4606(4) 0.4998(4) 0.2906(3) 0.0394(12) Uiso 1.000000 R H9 H 0.4618(4) 0.7100(4) 0.2796(3) 0.0388(12) Uiso 1.000000 R H11 H 0.0700(4) 0.7701(4) 0.3110(3) 0.0344(12) Uiso 1.000000 R H3 H 0.3011(4) 0.1961(4) 0.6343(3) 0.0387(12) Uiso 1.000000 R H4 H 0.5233(4) 0.1078(4) 0.6190(3) 0.0428(13) Uiso 1.000000 R H5 H 0.6414(4) 0.1217(4) 0.4738(3) 0.0401(12) Uiso 1.000000 R H15 H 0.1416(4) 1.1030(3) 0.4119(3) 0.0277(10) Uiso 1.000000 R H16 H 0.3824(4) 1.1500(4) 0.1822(3) 0.0405(12) Uiso 1.000000 R H17 H 0.3890(4) 0.9464(4) 0.1776(3) 0.0381(12) Uiso 1.000000 R H14 H 0.1334(4) 0.9004(3) 0.4092(3) 0.0269(10) Uiso 1.000000 R H1 H 0.0211(15) 0.317(4) 0.4324(14) 0.0380(9) Uiso 1.000000 DR H2 H 0.5381(17) 0.334(3) 0.1964(16) 0.0449(10) Uiso 1.000000 DR H7a H 0.6425(4) 0.2484(4) 0.3037(3) 0.0417(13) Uiso 1.000000 R H7b H 0.5852(4) 0.1309(4) 0.3008(3) 0.0417(13) Uiso 1.000000 R H1a H 0.0976(4) 0.2534(4) 0.5524(3) 0.0397(12) Uiso 1.000000 R H1b H 0.1338(4) 0.3906(4) 0.5202(3) 0.0397(12) Uiso 1.000000 R H9a H 0.172(4) 0.643(3) 0.595(3) 0.0724(13) Uiso 1.000000 G H9b H 0.185(4) 0.736(4) 0.5122(18) 0.0724(13) Uiso 1.000000 G 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 Cu0A 0.0254(3) 0.0136(3) 0.0286(3) -0.00039(19) -0.0136(2) -0.0060(2) N4 0.0207(16) 0.0183(15) 0.0185(17) -0.0036(13) -0.0061(13) -0.0061(13) N2 0.0241(17) 0.0142(15) 0.0275(19) -0.0030(13) -0.0090(14) -0.0046(14) N3 0.0187(16) 0.0154(15) 0.0261(18) -0.0021(13) -0.0061(13) -0.0069(13) N1 0.0204(17) 0.0141(15) 0.0308(19) -0.0007(13) -0.0097(14) -0.0069(14) C13 0.021(2) 0.0150(18) 0.022(2) -0.0008(15) -0.0097(16) -0.0054(16) C10 0.021(2) 0.0159(18) 0.022(2) -0.0029(15) -0.0048(16) -0.0057(15) N6 0.021(2) 0.027(2) 0.079(3) 0.0005(16) -0.005(2) -0.012(2) O8 0.049(2) 0.0297(18) 0.087(3) 0.0041(16) -0.0114(19) -0.0156(18) C20 0.031(2) 0.027(2) 0.031(3) -0.0090(18) -0.0120(19) -0.0027(19) C14 0.020(2) 0.0203(19) 0.025(2) -0.0025(16) -0.0043(17) -0.0038(16) C17 0.045(3) 0.023(2) 0.031(2) -0.0079(19) -0.002(2) -0.0137(18) O7 0.039(2) 0.085(3) 0.071(3) -0.010(2) 0.006(2) -0.029(2) O6 0.047(2) 0.0301(19) 0.111(3) -0.0088(16) -0.019(2) 0.004(2) C15 0.021(2) 0.0210(19) 0.028(2) 0.0013(16) -0.0073(17) -0.0079(17) C12 0.020(2) 0.0184(19) 0.046(3) 0.0001(16) -0.0099(18) -0.0124(18) C6 0.022(2) 0.0168(19) 0.042(3) -0.0005(16) -0.0102(18) -0.0090(18) C16 0.052(3) 0.025(2) 0.026(2) -0.012(2) -0.006(2) -0.0047(18) C2 0.029(2) 0.0169(19) 0.034(2) -0.0008(16) -0.0142(18) -0.0083(17) C21 0.029(2) 0.049(3) 0.036(3) -0.017(2) -0.012(2) 0.000(2) C3 0.038(3) 0.033(2) 0.030(3) -0.009(2) -0.011(2) -0.0093(19) C8 0.023(2) 0.023(2) 0.060(3) 0.0009(17) -0.015(2) -0.020(2) C4 0.034(2) 0.034(2) 0.042(3) -0.004(2) -0.024(2) -0.003(2) C22 0.034(3) 0.049(3) 0.028(3) -0.019(2) -0.010(2) 0.003(2) O5 0.040(2) 0.126(4) 0.136(4) 0.002(2) -0.025(3) -0.085(3) C9 0.023(2) 0.023(2) 0.056(3) -0.0035(17) -0.011(2) -0.014(2) O3 0.066(3) 0.103(4) 0.207(7) 0.001(3) -0.055(4) -0.073(4) C5 0.026(2) 0.025(2) 0.049(3) 0.0008(18) -0.015(2) -0.007(2) C11 0.022(2) 0.020(2) 0.045(3) 0.0017(17) -0.0099(19) -0.0120(19) N5 0.051(3) 0.084(4) 0.108(5) 0.009(3) -0.022(3) -0.050(4) C19 0.048(3) 0.146(6) 0.035(3) -0.058(4) -0.023(3) 0.032(3) O4 0.083(4) 0.177(6) 0.124(5) 0.013(4) -0.061(4) 0.017(4) C18 0.039(3) 0.112(5) 0.038(3) -0.042(3) -0.016(2) 0.014(3) O1 0.0198(14) 0.0269(14) 0.0310(16) -0.0013(12) -0.0099(12) -0.0077(12) O2 0.0281(16) 0.0286(15) 0.0323(18) 0.0006(13) -0.0081(13) -0.0080(13) O9 0.0324(18) 0.068(2) 0.048(2) -0.0184(17) -0.0036(15) -0.0140(18) C7 0.025(2) 0.029(2) 0.049(3) 0.0029(18) -0.009(2) -0.013(2) C1 0.028(2) 0.042(3) 0.032(3) 0.0033(19) -0.0106(19) -0.015(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_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 0.00347 0.00161 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' Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660 64.81260 1.19099998474 '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 0.01158 0.00611 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' N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 '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' 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 N2 Cu0A N4 88.64(12) . 1_545 ? N3 Cu0A N4 178.19(11) . 1_545 ? N3 Cu0A N2 89.69(12) . . ? N1 Cu0A N4 89.92(11) . 1_545 ? N1 Cu0A N2 178.07(12) . . ? N1 Cu0A N3 91.76(12) . . ? O1 Cu0A N4 94.43(11) . 1_545 ? O1 Cu0A N2 101.82(11) . . ? O1 Cu0A N3 86.60(11) . . ? O1 Cu0A N1 77.01(11) . . ? O2 Cu0A N4 87.16(11) . 1_545 ? O2 Cu0A N2 105.30(11) . . ? O2 Cu0A N3 92.61(11) . . ? O2 Cu0A N1 75.91(11) . . ? O2 Cu0A O1 152.87(10) . . ? C15 N4 Cu0A 121.6(3) . 1_565 ? C16 N4 Cu0A 121.0(3) . 1_565 ? C16 N4 C15 117.4(3) . . ? C22 N2 Cu0A 121.3(3) . . ? C18 N2 Cu0A 122.6(3) . . ? C18 N2 C22 116.0(3) . . ? C12 N3 Cu0A 119.0(2) . . ? C8 N3 Cu0A 122.6(3) . . ? C8 N3 C12 118.4(3) . . ? C6 N1 Cu0A 121.0(3) . . ? C2 N1 Cu0A 119.7(2) . . ? C2 N1 C6 119.1(3) . . ? C14 C13 C10 120.8(3) . . ? C17 C13 C10 121.1(3) . . ? C17 C13 C14 118.1(3) . . ? C9 C10 C13 120.9(3) . . ? C11 C10 C13 120.8(3) . . ? C11 C10 C9 118.3(3) . . ? O7 N6 O8 120.6(4) . . ? O6 N6 O8 120.2(5) . . ? O6 N6 O7 119.3(5) . . ? C19 C20 C21 115.6(4) . . ? C15 C14 C13 119.4(3) . . ? C16 C17 C13 119.1(4) . . ? C14 C15 N4 122.8(4) . . ? C11 C12 N3 122.6(3) . . ? C5 C6 N1 121.7(4) . . ? C7 C6 N1 117.6(3) . . ? C7 C6 C5 120.7(4) . . ? C17 C16 N4 123.1(4) . . ? C3 C2 N1 121.8(4) . . ? C1 C2 N1 117.7(3) . . ? C1 C2 C3 120.5(4) . . ? C22 C21 C20 120.6(4) . . ? C4 C3 C2 118.3(4) . . ? C9 C8 N3 122.1(4) . . ? C5 C4 C3 119.7(4) . . ? C21 C22 N2 123.4(4) . . ? C8 C9 C10 119.4(4) . . ? C4 C5 C6 119.3(4) . . ? C12 C11 C10 119.3(4) . . ? O3 N5 O5 118.7(6) . . ? O4 N5 O5 124.6(8) . . ? O4 N5 O3 116.7(6) . . ? C18 C19 C20 120.9(4) . . ? C19 C18 N2 123.4(4) . . ? C1 O1 Cu0A 111.8(2) . . ? C7 O2 Cu0A 110.4(2) . . ? O2 C7 C6 112.0(3) . . ? O1 C1 C2 111.1(3) . . ? 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 Cu0A N4 2.057(3) 1_545 ? Cu0A N2 1.998(3) . ? Cu0A N3 2.050(3) . ? Cu0A N1 2.010(3) . ? Cu0A O1 2.269(3) . ? Cu0A O2 2.306(3) . ? N4 C15 1.330(5) . ? N4 C16 1.340(5) . ? N2 C22 1.328(5) . ? N2 C18 1.339(5) . ? N3 C12 1.333(5) . ? N3 C8 1.329(5) . ? N1 C6 1.341(5) . ? N1 C2 1.351(5) . ? C13 C10 1.504(5) . ? C13 C14 1.366(5) . ? C13 C17 1.386(5) . ? C10 C9 1.372(5) . ? C10 C11 1.378(5) . ? N6 O8 1.229(5) . ? N6 O7 1.239(5) . ? N6 O6 1.226(5) . ? C20 C20 1.462(7) 2_565 ? C20 C21 1.371(6) . ? C20 C19 1.382(6) . ? C14 C15 1.373(5) . ? C17 C16 1.359(5) . ? C12 C11 1.367(5) . ? C6 C5 1.369(5) . ? C6 C7 1.501(6) . ? C2 C3 1.376(5) . ? C2 C1 1.514(5) . ? C21 C22 1.371(6) . ? C3 C4 1.385(6) . ? C8 C9 1.379(5) . ? C4 C5 1.372(6) . ? O5 N5 1.203(6) . ? O3 N5 1.279(7) . ? N5 O4 1.184(7) . ? C19 C18 1.353(6) . ? O1 C1 1.405(4) . ? O2 C7 1.414(5) . ? loop_ _restr_distance_atom_site_label_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param _restr_distance_diff Cu0A H1 1 2.9734 0.0200 0.0202 Cu0A H2 1 3.0209 0.0200 0.0264 O1 H1 1 0.8500 0.0100 -0.0077 O2 H2 1 0.8500 0.0100 -0.0096 C7 H2 1 1.8874 0.0200 0.0122 C1 H1 1 1.8919 0.0200 0.0337 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.433 -0.206 0.000 499.5 149.7 ? 2 0.500 0.500 0.500 53.2 14.8 ?