#------------------------------------------------------------------------------ #$Date: 2024-10-15 01:08:17 +0300 (Tue, 15 Oct 2024) $ #$Revision: 295480 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572871.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_1572871 loop_ _publ_author_name 'Gupta, Rajeev' 'Gupta, Ruchika' 'Aashish, Aashish' 'Upma, Upma' 'Majumdar, Shubhangi' 'Chowdhury, Pramit Kumar' _publ_section_title ; Visible Light Mediated Photocatalysis by Lanthanide Metal-Organic Frameworks: Enhanced Specificity and Mechanistic Insights ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC04105D _journal_year 2024 _chemical_formula_moiety 'C51 H37 Co Eu N6 O15 S, (H2 O), (H O) [+ solvent]' _chemical_formula_sum 'C51 H40 Co Eu N6 O17 S' _chemical_formula_weight 1251.85 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2024-09-27 _audit_creation_method ; Olex2 1.5-alpha (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-10-05 deposited with the CCDC. 2024-10-14 downloaded from the CCDC. ; _cell_angle_alpha 64.977(3) _cell_angle_beta 78.609(3) _cell_angle_gamma 87.398(3) _cell_formula_units_Z 2 _cell_length_a 12.7608(10) _cell_length_b 16.8135(14) _cell_length_c 17.8856(14) _cell_measurement_reflns_used 11930 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 28.297 _cell_measurement_theta_min 2.2 _cell_volume 3405.6(5) _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type Bruker _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1169 _diffrn_reflns_av_unetI/netI 0.0887 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 77918 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.297 _diffrn_reflns_theta_min 2.555 _exptl_absorpt_coefficient_mu 1.246 _exptl_absorpt_correction_T_max 0.988 _exptl_absorpt_correction_T_min 0.912 _exptl_absorpt_correction_type none _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.221 _exptl_crystal_description needle _exptl_crystal_F_000 1260 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.170 _refine_diff_density_min -2.092 _refine_diff_density_rms 0.139 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 713 _refine_ls_number_reflns 16842 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0943 _refine_ls_R_factor_gt 0.0652 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1047P)^2^+1.6562P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1750 _refine_ls_wR_factor_ref 0.1933 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11930 _reflns_number_total 16925 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc04105d2.cif _cod_data_source_block shelx _cod_database_code 1572871 _shelx_shelxl_version_number 2019/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.969 _shelx_estimated_absorpt_t_min 0.912 _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, All O(H) groups, All O(H,H) groups 2. Others Fixed Sof: C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) 3.a Free rotating group: O1W(H1WA,H1WB), O2W(H2W) 3.b Rotating group: O14(H14A,H14B), O13(H13A,H13B) 3.c Aromatic/amide H refined with riding coordinates: C31(H31), C47(H47), C48(H48), C30(H30), C46(H46), C2(H2), C21(H21), C29(H29), C28(H28), C34(H34), C16(H16), C43(H43), C17(H17), C40(H40), C19(H19), C12(H12), C22(H22), C44(H44), C8(H8), C20(H20), C39(H39), C9(H9), C1(H1), C38(H38), C37(H37), C35(H35), C25(H25), C26(H26), C5(H5), C49(H49) 3.d Idealised Me refined as rotating group: C51(H51A,H51B,H51C), C52(H52A,H52B,H52C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL shelxt_a.res in P-1 shelx.res created by SHELXL-2019/3 at 10:22:50 on 25-Sep-2024 CELL 0.71073 12.7608 16.8135 17.8856 64.977 78.609 87.398 ZERR 1 0.001 0.0014 0.0014 0.003 0.003 0.003 LATT 1 SFAC C H Co Eu N O S UNIT 120 124 2 2 18 40 2 L.S. 40 PLAN 31 TEMP 0 CONF BOND LIST 6 MORE -1 BOND $H ABIN fmap 2 acta MERG 2 OMIT -4 0 2 OMIT -4 1 2 OMIT 0 -2 1 OMIT 0 -1 1 OMIT 0 4 0 OMIT 0 5 3 OMIT 1 -2 2 OMIT 1 1 0 OMIT 2 1 1 OMIT 2 2 3 OMIT 2 4 4 REM REM REM WGHT 0.104700 1.656200 FVAR 0.10179 EU1 4 -0.082908 -0.001445 0.908330 11.00000 0.04170 0.02853 = 0.02578 -0.01308 -0.00611 0.00802 CO1 3 0.509379 0.427795 0.278040 11.00000 0.03228 0.03670 = 0.01687 -0.01475 -0.00918 0.01522 O7 6 -0.091859 0.701750 0.030724 11.00000 0.04068 0.03734 = 0.04249 -0.02029 -0.00980 0.00889 S1 7 -0.373027 -0.080922 0.989517 11.00000 0.10459 0.08556 = 0.18166 -0.02004 -0.05613 -0.00414 O5 6 0.039062 0.130952 0.840047 11.00000 0.04895 0.03272 = 0.02275 -0.01274 -0.00471 0.00511 O11 6 0.921772 0.039112 0.031071 11.00000 0.03976 0.03662 = 0.03319 -0.01750 -0.00438 0.01379 O3 6 0.415703 0.583223 0.397304 11.00000 0.04553 0.04597 = 0.03004 -0.02699 -0.01352 0.01644 O4 6 0.294179 0.281804 0.246201 11.00000 0.04455 0.04066 = 0.02993 -0.01856 -0.01090 0.00914 O2 6 0.624222 0.584054 0.034033 11.00000 0.05071 0.05964 = 0.01701 -0.01231 -0.00903 0.01378 O14 6 -0.124893 -0.138235 1.037356 11.00000 0.06708 0.03465 = 0.03009 -0.01519 -0.00788 -0.00784 AFIX 7 H14A 2 -0.093318 -0.136807 1.075415 11.00000 -1.50000 H14B 2 -0.097434 -0.182169 1.028382 11.00000 -1.50000 AFIX 0 O8 6 -0.054949 0.652222 -0.068925 11.00000 0.04832 0.06645 = 0.04887 -0.03740 -0.01928 0.01595 O6 6 0.064906 0.031661 0.789672 11.00000 0.06821 0.03172 = 0.03334 -0.01807 0.00788 0.00059 O1 6 0.700702 0.272239 0.429484 11.00000 0.04614 0.05192 = 0.02730 -0.01404 -0.01951 0.02199 O10 6 1.130912 0.716456 0.302377 11.00000 0.05448 0.05505 = 0.05456 -0.02617 -0.02513 0.01067 N6 5 0.454501 0.340447 0.248098 11.00000 0.03712 0.03620 = 0.01904 -0.01677 -0.01051 0.01748 N1 5 0.654396 0.428955 0.234352 11.00000 0.03483 0.03878 = 0.02141 -0.01681 -0.01042 0.01620 N4 5 0.365272 0.429750 0.321484 11.00000 0.03238 0.03793 = 0.02093 -0.01474 -0.00876 0.01702 N5 5 0.518513 0.515527 0.321185 11.00000 0.03716 0.03723 = 0.02177 -0.01634 -0.00935 0.01041 N2 5 0.551853 0.338749 0.378298 11.00000 0.03657 0.03804 = 0.01556 -0.01307 -0.00716 0.01230 O9 6 1.105221 0.643189 0.442337 11.00000 0.05186 0.07318 = 0.04452 -0.03213 -0.02375 0.01986 O12 6 0.801965 0.096234 -0.046036 11.00000 0.06173 0.07811 = 0.04180 -0.03949 -0.01979 0.03753 N3 5 0.511675 0.517902 0.163940 11.00000 0.03612 0.04664 = 0.02060 -0.01948 -0.01264 0.01552 C31 1 0.186783 0.156681 0.726171 11.00000 0.04825 0.03814 = 0.02710 -0.01103 -0.00271 0.00668 AFIX 43 H31 2 0.212028 0.204466 0.731842 11.00000 -1.20000 AFIX 0 C41 1 0.840916 0.085137 0.017112 11.00000 0.03856 0.03035 = 0.03168 -0.01210 -0.00226 0.01131 C47 1 0.678608 0.611690 0.245691 11.00000 0.04541 0.03706 = 0.01839 -0.01331 -0.01296 0.01370 AFIX 43 H47 2 0.650865 0.634027 0.196747 11.00000 -1.20000 AFIX 0 O13 6 -0.152486 0.097415 0.784531 11.00000 0.08720 0.06553 = 0.04629 -0.02934 -0.02973 0.03695 AFIX 7 H13A 2 -0.179674 0.146864 0.789598 11.00000 -1.50000 H13B 2 -0.211593 0.073485 0.777942 11.00000 -1.50000 AFIX 0 C10 1 0.294697 0.381668 0.308977 11.00000 0.03624 0.03758 = 0.02958 -0.01840 -0.01001 0.01225 C13 1 0.350197 0.329378 0.263599 11.00000 0.04009 0.03659 = 0.02254 -0.01316 -0.00740 0.01170 C45 1 0.823807 0.607366 0.316977 11.00000 0.04181 0.04028 = 0.03015 -0.01972 -0.01674 0.01668 C24 1 0.476844 0.287087 0.453069 11.00000 0.03517 0.04241 = 0.02162 -0.01316 -0.01291 0.01818 C11 1 0.335430 0.482970 0.359175 11.00000 0.03985 0.02966 = 0.01464 -0.01038 -0.00912 0.01365 C48 1 0.928055 0.641462 0.312893 11.00000 0.03973 0.03568 = 0.03501 -0.01854 -0.00716 0.01101 AFIX 43 H48 2 0.966844 0.677320 0.259915 11.00000 -1.20000 AFIX 0 C30 1 0.234093 0.138713 0.664259 11.00000 0.06377 0.03915 = 0.02837 -0.01479 0.00083 -0.00589 AFIX 43 H30 2 0.210498 0.086975 0.664672 11.00000 -1.20000 AFIX 0 C23 1 -0.031351 0.667980 -0.007441 11.00000 0.04029 0.03482 = 0.03036 -0.01342 -0.01065 0.00803 C46 1 0.779557 0.638834 0.243850 11.00000 0.04834 0.04157 = 0.02059 -0.01482 -0.00466 0.00205 AFIX 43 H46 2 0.819501 0.678822 0.193258 11.00000 -1.20000 AFIX 0 C42 1 0.617874 0.551128 0.320200 11.00000 0.03881 0.03279 = 0.02414 -0.01377 -0.01026 0.01335 C2 1 0.799965 0.486195 0.121781 11.00000 0.03945 0.05434 = 0.02611 -0.02312 -0.00489 0.01214 AFIX 43 H2 2 0.827088 0.522289 0.065547 11.00000 -1.20000 AFIX 0 C14 1 0.427524 0.532603 0.362265 11.00000 0.03876 0.03455 = 0.02178 -0.01305 -0.01236 0.01324 C3 1 0.691922 0.481827 0.154207 11.00000 0.04385 0.04111 = 0.01773 -0.01803 -0.00967 0.01453 C32 1 0.092644 0.102248 0.788521 11.00000 0.05245 0.03831 = 0.02615 -0.01427 -0.00918 0.01245 C21 1 0.115185 0.645674 0.070122 11.00000 0.03691 0.02995 = 0.02989 -0.01214 -0.00338 0.00741 AFIX 43 H21 2 0.075177 0.674290 0.099989 11.00000 -1.20000 AFIX 0 C15 1 0.416594 0.555686 0.135601 11.00000 0.03730 0.03938 = 0.01660 -0.00969 -0.01129 0.01652 C29 1 0.448647 0.311758 0.518846 11.00000 0.04067 0.04199 = 0.02708 -0.02049 -0.00895 0.00532 AFIX 43 H29 2 0.482073 0.361213 0.516081 11.00000 -1.20000 AFIX 0 C28 1 0.371654 0.263958 0.588395 11.00000 0.04865 0.04308 = 0.02371 -0.01812 -0.00394 0.00491 AFIX 43 H28 2 0.353896 0.281299 0.632121 11.00000 -1.20000 AFIX 0 C7 1 0.655869 0.324897 0.372678 11.00000 0.04171 0.03993 = 0.02417 -0.01831 -0.01742 0.01753 C6 1 0.604791 0.534422 0.109671 11.00000 0.04364 0.04522 = 0.02169 -0.01970 -0.01317 0.01686 C18 1 0.218608 0.613271 0.091876 11.00000 0.03435 0.03523 = 0.02443 -0.00768 -0.01091 0.00964 C4 1 0.717731 0.379612 0.287032 11.00000 0.03591 0.04219 = 0.02617 -0.02053 -0.01467 0.01758 C34 1 0.502643 0.310343 0.123221 11.00000 0.03793 0.03729 = 0.02580 -0.01712 -0.01031 0.01481 AFIX 43 H34 2 0.449871 0.347216 0.100019 11.00000 -1.20000 AFIX 0 C16 1 0.372945 0.527000 0.084071 11.00000 0.04514 0.04236 = 0.02354 -0.01804 -0.01538 0.02186 AFIX 43 H16 2 0.409897 0.488362 0.064572 11.00000 -1.20000 AFIX 0 C43 1 0.659520 0.518354 0.394629 11.00000 0.05073 0.03787 = 0.01831 -0.00965 -0.00986 0.00821 AFIX 43 H43 2 0.619464 0.478433 0.445203 11.00000 -1.20000 AFIX 0 C17 1 0.275477 0.556202 0.062559 11.00000 0.04654 0.04122 = 0.02727 -0.01862 -0.01342 0.01025 AFIX 43 H17 2 0.247626 0.537501 0.028126 11.00000 -1.20000 AFIX 0 C27 1 0.320100 0.189625 0.593653 11.00000 0.05214 0.03863 = 0.03098 -0.01571 -0.00838 0.00243 O15 6 -0.264418 -0.048497 0.922339 11.00000 0.05148 0.07487 = 0.12464 -0.02234 -0.03517 -0.00158 C40 1 0.791762 0.122780 0.076109 11.00000 0.03607 0.03843 = 0.02925 -0.01808 -0.00449 0.00973 AFIX 43 H40 2 0.820329 0.112240 0.123269 11.00000 -1.20000 AFIX 0 C19 1 0.262822 0.642711 0.142388 11.00000 0.04281 0.04219 = 0.02405 -0.01760 -0.01092 0.02049 AFIX 43 H19 2 0.226189 0.681582 0.161726 11.00000 -1.20000 AFIX 0 C12 1 0.227232 0.489495 0.388148 11.00000 0.03823 0.04910 = 0.02347 -0.02008 -0.00819 0.01746 AFIX 43 H12 2 0.205035 0.525433 0.415518 11.00000 -1.20000 AFIX 0 C22 1 0.074203 0.637203 0.010770 11.00000 0.03344 0.04915 = 0.04194 -0.02543 -0.00542 0.00799 AFIX 43 H22 2 0.114534 0.610411 -0.020756 11.00000 -1.20000 AFIX 0 C44 1 0.760893 0.546826 0.390707 11.00000 0.04850 0.04100 = 0.02863 -0.01122 -0.01688 0.00715 AFIX 43 H44 2 0.788631 0.524540 0.439652 11.00000 -1.20000 AFIX 0 C33 1 0.518438 0.297000 0.202178 11.00000 0.03748 0.03869 = 0.02613 -0.01971 -0.00728 0.01544 C8 1 0.153662 0.441146 0.375161 11.00000 0.03410 0.05322 = 0.03487 -0.02493 -0.00342 0.01321 AFIX 43 H8 2 0.080980 0.444775 0.393782 11.00000 -1.20000 AFIX 0 C20 1 0.361389 0.613561 0.163320 11.00000 0.04152 0.04369 = 0.02384 -0.01949 -0.01487 0.01443 AFIX 43 H20 2 0.390356 0.633427 0.196465 11.00000 -1.20000 AFIX 0 C39 1 0.707078 0.171550 0.062204 11.00000 0.04325 0.03314 = 0.02121 -0.01357 -0.00294 0.00997 AFIX 43 H39 2 0.683465 0.180118 0.013469 11.00000 -1.20000 AFIX 0 C9 1 0.186947 0.387438 0.334783 11.00000 0.03674 0.04790 = 0.03005 -0.01908 -0.00870 0.00763 AFIX 43 H9 2 0.137242 0.355768 0.325261 11.00000 -1.20000 AFIX 0 C1 1 0.866480 0.436798 0.173395 11.00000 0.03352 0.06570 = 0.03525 -0.03035 -0.00428 0.00661 AFIX 43 H1 2 0.939644 0.439649 0.152471 11.00000 -1.20000 AFIX 0 C38 1 0.597341 0.241511 0.235520 11.00000 0.05010 0.04955 = 0.02647 -0.02451 -0.01898 0.02533 AFIX 43 H38 2 0.607987 0.231872 0.288603 11.00000 -1.20000 AFIX 0 C37 1 0.660531 0.200200 0.191635 11.00000 0.04856 0.05167 = 0.03464 -0.02521 -0.02174 0.02966 AFIX 43 H37 2 0.713085 0.163370 0.215286 11.00000 -1.20000 AFIX 0 C36 1 0.645798 0.213534 0.111816 11.00000 0.04021 0.03453 = 0.02799 -0.01504 -0.00457 0.01547 C35 1 0.564948 0.269101 0.079015 11.00000 0.04809 0.03818 = 0.01772 -0.01308 -0.01131 0.01674 AFIX 43 H35 2 0.553111 0.278325 0.026342 11.00000 -1.20000 AFIX 0 C25 1 0.426511 0.212157 0.457637 11.00000 0.07270 0.04542 = 0.03428 -0.02569 0.00152 -0.00326 AFIX 43 H25 2 0.444547 0.195190 0.413675 11.00000 -1.20000 AFIX 0 C26 1 0.351194 0.164412 0.526655 11.00000 0.07716 0.04571 = 0.03420 -0.02565 0.00220 -0.00819 AFIX 43 H26 2 0.319493 0.114080 0.529793 11.00000 -1.20000 AFIX 0 C5 1 0.825353 0.382169 0.257201 11.00000 0.04255 0.05072 = 0.03501 -0.02232 -0.01630 0.01619 AFIX 43 H5 2 0.870383 0.347893 0.292420 11.00000 -1.20000 AFIX 0 C49 1 0.972956 0.625680 0.378802 11.00000 0.05042 0.05323 = 0.03869 -0.02163 -0.01695 0.01273 AFIX 43 H49 2 0.937531 0.587422 0.432129 11.00000 -1.20000 AFIX 0 C50 1 1.076455 0.666701 0.369959 11.00000 0.04297 0.04973 = 0.05683 -0.03358 -0.02116 0.01531 C51 1 -0.371230 -0.198097 1.023388 10.50000 0.05125 0.02991 = 0.12897 -0.01118 -0.04565 -0.01758 AFIX 137 H51A 2 -0.327578 -0.211062 0.979990 10.50000 -1.50000 H51B 2 -0.442822 -0.221326 1.034511 10.50000 -1.50000 H51C 2 -0.342332 -0.224391 1.073724 10.50000 -1.50000 AFIX 0 C52 1 -0.374904 -0.068890 1.096645 10.50000 0.06835 0.11037 = 0.17369 -0.10558 -0.03481 -0.01470 AFIX 137 H52A 2 -0.309336 -0.089170 1.115753 10.50000 -1.50000 H52B 2 -0.434196 -0.103410 1.138758 10.50000 -1.50000 H52C 2 -0.382079 -0.008329 1.086704 10.50000 -1.50000 AFIX 6 O1W 6 0.706234 0.291742 0.573380 11.00000 0.06652 0.06919 = 0.05879 -0.03947 -0.03537 0.02971 H1WA 2 0.698081 0.245471 0.566651 11.00000 -1.50000 H1WB 2 0.667309 0.281907 0.620996 11.00000 -1.50000 AFIX 6 O2W 6 -0.238243 -0.293752 0.899112 11.00000 0.04257 0.22652 = 0.03790 -0.05317 -0.01656 0.01179 H2W 2 -0.274061 -0.298111 0.946195 11.00000 -1.50000 AFIX 0 HKLF 4 REM shelxt_a.res in P-1 REM wR2 = 0.1933, GooF = S = 1.042, Restrained GooF = 1.042 for all data REM R1 = 0.0652 for 11930 Fo > 4sig(Fo) and 0.0943 for all 16842 data REM 713 parameters refined using 0 restraints END WGHT 0.1035 1.8928 REM Highest difference peak 1.170, deepest hole -2.092, 1-sigma level 0.139 Q1 1 -0.0823 -0.1065 0.8780 11.00000 0.05 1.17 Q2 1 -0.0574 -0.0177 0.9520 11.00000 0.05 1.13 Q3 1 -0.4998 -0.0916 1.1103 11.00000 0.05 1.10 Q4 1 -0.1355 0.0008 0.8890 11.00000 0.05 1.08 Q5 1 -0.3171 -0.2328 1.0210 11.00000 0.05 1.07 Q6 1 -0.4158 -0.1622 1.1724 11.00000 0.05 0.91 Q7 1 0.6703 0.2615 0.6743 11.00000 0.05 0.91 Q8 1 -0.3816 -0.1935 1.0438 11.00000 0.05 0.80 Q9 1 -0.0611 0.0284 0.8910 11.00000 0.05 0.78 Q10 1 -0.3150 -0.1181 0.9064 11.00000 0.05 0.73 Q11 1 -0.0462 0.0477 0.8796 11.00000 0.05 0.73 Q12 1 -0.2878 -0.1301 0.9070 11.00000 0.05 0.72 Q13 1 -0.3590 -0.1750 1.0926 11.00000 0.05 0.68 Q14 1 -0.2926 -0.2668 1.0081 11.00000 0.05 0.68 Q15 1 -0.4227 -0.0624 1.1389 11.00000 0.05 0.67 Q16 1 -0.2209 -0.3507 0.8939 11.00000 0.05 0.66 Q17 1 0.4799 0.3869 0.3035 11.00000 0.05 0.62 Q18 1 -0.4633 -0.1480 1.1145 11.00000 0.05 0.62 Q19 1 0.2133 0.0728 0.8276 11.00000 0.05 0.62 Q20 1 -0.1346 -0.0618 0.9303 11.00000 0.05 0.61 Q21 1 0.3946 0.0899 0.5654 11.00000 0.05 0.61 Q22 1 -0.3800 -0.0658 1.0747 11.00000 0.05 0.59 Q23 1 0.3421 0.1195 0.6715 11.00000 0.05 0.57 Q24 1 -0.1230 0.6705 -0.0809 11.00000 0.05 0.57 Q25 1 -0.4597 -0.0639 0.9178 11.00000 0.05 0.56 Q26 1 0.3939 0.0924 0.5240 11.00000 0.05 0.55 Q27 1 0.3328 0.0696 0.5745 11.00000 0.05 0.55 Q28 1 0.6342 0.5352 0.3595 11.00000 0.05 0.53 Q29 1 0.2537 0.6372 0.1007 11.00000 0.05 0.52 Q30 1 0.9998 0.6672 0.3117 11.00000 0.05 0.52 Q31 1 0.5133 0.2869 0.1684 11.00000 0.05 0.52 ; _shelx_res_checksum 74359 _shelx_hkl_file ; -2 0 0 162.56 8.54 -2 0 0 174.56 8.84 -2 0 0 162.53 8.57 2 0 0 131.90 8.67 2 0 0 164.56 8.54 2 0 0 148.01 8.80 2 0 0 158.77 8.60 -3 0 0 8.86 1.08 -3 0 0 9.48 0.85 -3 0 0 9.38 0.85 3 0 0 8.79 1.12 3 0 0 10.62 0.87 3 0 0 9.12 0.89 -4 0 0 97.56 6.19 -4 0 0 97.94 5.77 -4 0 0 97.60 5.75 4 0 0 104.87 5.84 4 0 0 102.59 6.38 4 0 0 96.12 5.87 4 0 0 97.58 5.74 -5 0 0 283.93 15.74 -5 0 0 280.38 15.71 -5 0 0 279.46 16.27 5 0 0 290.15 15.71 5 0 0 288.27 16.55 5 0 0 298.53 15.79 5 0 0 282.83 15.91 -6 0 0 38.63 3.29 -6 0 0 38.49 2.81 -6 0 0 41.58 2.86 6 0 0 36.37 2.75 6 0 0 40.59 2.88 6 0 0 41.81 3.29 6 0 0 37.49 2.96 -7 0 0 284.02 15.69 -7 0 0 267.88 16.33 -7 0 0 289.68 15.68 7 0 0 283.89 16.31 7 0 0 263.54 15.57 7 0 0 288.90 15.74 -8 0 0 7.11 1.64 -8 0 0 8.23 1.10 -8 0 0 11.00 1.37 8 0 0 10.02 2.00 8 0 0 8.05 1.38 -9 0 0 17.42 2.34 -9 0 0 16.60 1.84 -9 0 0 16.53 1.73 9 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4.59 2 -1 0 80.68 4.58 2 -1 0 80.59 4.54 2 -1 0 85.18 5.05 -2 1 0 78.48 4.55 -2 1 0 84.67 4.81 -2 1 0 79.84 4.94 -2 1 0 76.04 4.52 1 1 0 -0.08 0.07 -2 -1 0 32.14 2.13 -2 -1 0 34.74 2.15 -2 -1 0 37.05 2.37 -2 -1 0 38.05 2.30 -2 -1 0 38.22 2.30 2 1 0 31.47 2.38 2 1 0 38.50 2.32 2 1 0 35.49 2.14 2 1 0 38.29 2.32 2 1 0 29.74 2.15 -3 -1 0 6.49 0.71 -3 -1 0 7.35 0.75 -3 -1 0 6.13 0.80 -3 -1 0 7.41 0.90 3 1 0 8.25 0.95 3 1 0 5.08 0.87 3 1 0 6.76 0.70 3 1 0 6.92 0.89 3 1 0 7.09 0.77 -4 -1 0 138.07 8.05 -4 -1 0 148.25 8.09 -4 -1 0 148.31 8.44 4 1 0 136.72 7.99 4 1 0 148.32 8.53 4 1 0 137.67 8.17 4 1 0 139.85 8.34 -5 -1 0 71.85 4.46 -5 -1 0 80.80 4.51 -5 -1 0 59.36 4.67 5 1 0 73.46 4.39 5 1 0 82.26 5.13 5 1 0 60.57 4.66 5 1 0 71.54 4.61 -6 -1 0 360.15 20.39 -6 -1 0 380.85 20.40 -6 -1 0 371.86 20.98 6 1 0 374.09 20.93 6 1 0 374.53 20.33 -7 -1 0 28.40 2.77 -7 -1 0 29.03 2.38 -7 -1 0 28.50 2.31 7 1 0 25.67 2.20 7 1 0 30.76 2.87 -8 -1 0 44.39 3.14 -8 -1 0 40.86 3.76 -8 -1 0 40.05 3.18 8 1 0 39.72 3.24 8 1 0 41.03 3.70 -9 -1 0 0.52 0.68 -9 -1 0 0.73 0.48 -9 -1 0 -0.19 0.62 9 1 0 0.91 0.74 9 1 0 0.45 0.65 -10 -1 0 1.01 0.56 -10 -1 0 0.13 0.61 -10 -1 0 0.55 0.77 10 1 0 0.70 0.67 10 1 0 -0.89 0.47 -11 -1 0 30.17 2.75 -11 -1 0 32.49 3.01 -11 -1 0 33.62 3.58 11 1 0 30.80 3.69 11 1 0 32.64 3.03 -12 -1 0 5.62 1.39 -12 -1 0 3.98 1.42 -12 -1 0 6.42 1.34 12 1 0 4.11 1.34 12 1 0 5.64 1.86 -13 -1 0 15.27 2.25 -13 -1 0 17.14 2.17 -13 -1 0 14.21 1.87 13 1 0 15.24 2.10 13 1 0 12.13 2.95 13 1 0 11.94 3.10 -14 -1 0 1.23 0.82 -14 -1 0 -0.46 1.02 14 1 0 2.26 1.22 14 1 0 0.05 0.97 14 1 0 -0.49 1.25 -15 -1 0 4.24 1.07 15 1 0 5.15 1.56 15 1 0 5.20 2.21 15 1 0 4.96 2.24 -16 -1 0 -0.25 0.81 16 1 0 2.24 1.29 16 1 0 -0.74 1.16 16 1 0 0.01 1.92 16 -2 0 0.58 1.93 16 -2 0 1.44 1.12 16 -2 0 -0.25 1.07 -16 2 0 1.99 1.00 -16 2 0 0.14 1.63 15 -2 0 -0.52 0.75 15 -2 0 -1.67 1.17 15 -2 0 0.48 1.17 -15 2 0 -0.10 1.04 -15 2 0 0.76 0.69 14 -2 0 -0.45 0.84 14 -2 0 1.12 0.94 -14 2 0 -0.03 0.81 -14 2 0 1.21 0.95 13 -2 0 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-5 3 0 225.88 12.63 -5 3 0 254.89 13.74 -5 3 0 228.72 14.97 4 -3 0 22.71 2.58 4 -3 0 24.97 1.81 4 -3 0 24.35 1.87 -4 3 0 22.34 1.76 -4 3 0 21.80 2.40 -4 3 0 27.92 2.58 -4 3 0 22.88 1.75 3 -3 0 1.24 0.77 3 -3 0 1.24 0.35 3 -3 0 2.25 0.45 3 -3 0 1.90 0.82 -3 3 0 1.75 0.85 -3 3 0 1.85 0.42 -3 3 0 2.34 0.47 -3 3 0 1.72 0.88 2 -3 0 89.37 5.88 2 -3 0 87.95 5.08 2 -3 0 96.44 6.06 2 -3 0 87.43 5.04 -2 3 0 90.98 5.83 -2 3 0 82.91 5.01 -2 3 0 83.49 5.02 1 -3 0 259.40 14.45 1 -3 0 296.00 15.61 1 -3 0 275.49 14.61 1 -3 0 260.15 15.11 -1 3 0 282.27 15.57 -1 3 0 267.62 14.57 -1 3 0 257.21 14.44 -1 3 0 248.92 15.07 0 -3 0 184.79 10.02 0 -3 0 156.22 8.88 0 -3 0 166.47 9.15 0 -3 0 160.09 9.35 0 3 0 158.30 9.15 0 3 0 171.71 9.97 0 3 0 157.44 9.35 0 3 0 157.05 8.86 0 3 0 146.49 8.64 -1 -3 0 213.37 11.18 -1 -3 0 193.37 10.38 -1 -3 0 177.18 10.06 -1 -3 0 178.78 9.86 -1 -3 0 185.64 10.38 1 3 0 181.33 10.41 1 3 0 179.09 11.04 1 3 0 168.45 10.01 1 3 0 177.40 10.38 1 3 0 178.99 9.89 -2 -3 0 155.40 9.18 -2 -3 0 165.39 9.01 -2 -3 0 159.62 8.83 2 3 0 157.43 8.87 2 3 0 159.77 9.96 2 3 0 163.91 9.32 2 3 0 159.94 8.93 2 3 0 165.94 9.40 -3 -3 0 37.78 2.98 -3 -3 0 32.25 2.15 -3 -3 0 32.60 2.46 -3 -3 0 31.64 2.26 3 3 0 33.24 2.61 3 3 0 28.31 2.86 3 3 0 31.97 2.20 3 3 0 27.60 2.17 -4 -3 0 62.66 4.12 -4 -3 0 67.67 3.88 -4 -3 0 65.72 3.97 4 3 0 63.78 4.01 4 3 0 50.68 3.75 4 3 0 55.61 4.64 4 3 0 62.53 4.08 4 3 0 62.61 4.27 -5 -3 0 147.12 7.98 -5 -3 0 139.44 8.31 5 3 0 122.12 8.83 5 3 0 142.20 8.52 5 3 0 133.31 7.91 5 3 0 137.12 8.32 -6 -3 0 246.31 13.26 -6 -3 0 209.65 12.98 6 3 0 256.22 13.88 6 3 0 215.65 14.03 6 3 0 234.79 13.03 -7 -3 0 16.98 1.60 -7 -3 0 16.15 1.65 7 3 0 10.95 1.88 7 3 0 15.11 2.05 -8 -3 0 29.83 2.73 -8 -3 0 34.99 2.68 8 3 0 29.73 3.19 -9 -3 0 0.02 0.58 -9 -3 0 0.29 0.44 9 3 0 -0.45 0.71 -10 -3 0 1.17 0.65 -10 -3 0 2.10 0.93 10 3 0 0.23 0.86 -11 -3 0 30.92 2.85 -11 -3 0 24.61 2.46 11 3 0 29.33 3.78 11 3 0 30.85 3.76 11 3 0 28.82 2.93 -12 -3 0 5.36 1.28 -12 -3 0 9.23 1.78 12 3 0 6.45 1.50 12 3 0 6.84 2.18 12 3 0 5.48 1.96 -13 -3 0 10.60 1.59 -13 -3 0 13.95 1.95 13 3 0 11.91 2.11 13 3 0 9.66 2.66 13 3 0 14.06 3.13 -14 -3 0 -0.45 1.09 -14 -3 0 -1.30 0.55 14 3 0 4.11 1.91 14 3 0 2.25 1.67 14 3 0 0.62 0.58 -15 -3 0 1.27 1.46 -15 -3 0 1.87 0.78 15 3 0 1.51 1.41 15 3 0 -0.81 1.43 15 3 0 0.75 0.80 -16 -3 0 -0.22 1.67 -16 -3 0 1.83 0.89 16 3 0 1.07 1.84 16 3 0 4.73 2.45 16 3 0 1.96 1.02 16 -4 0 1.48 1.58 16 -4 0 0.75 1.13 16 -4 0 3.77 1.73 -16 4 0 0.14 0.94 -16 4 0 0.01 1.56 15 -4 0 0.78 1.03 15 -4 0 2.97 1.43 -15 4 0 1.75 1.08 -15 4 0 2.39 1.65 14 -4 0 -0.89 0.79 14 -4 0 0.47 0.90 -14 4 0 0.12 0.94 -14 4 0 -1.24 0.58 13 -4 0 12.31 2.03 13 -4 0 10.89 2.77 -13 4 0 11.86 1.56 -13 4 0 12.36 2.83 12 -4 0 15.87 1.99 -12 4 0 16.38 1.86 -12 4 0 19.71 2.82 11 -4 0 9.89 1.71 -11 4 0 7.11 2.23 -11 4 0 5.92 2.32 -11 4 0 9.05 1.70 -11 4 0 7.77 1.44 10 -4 0 6.80 1.35 -10 4 0 4.85 2.21 -10 4 0 5.65 1.21 -10 4 0 6.82 1.89 -10 4 0 5.41 1.83 9 -4 0 3.37 0.90 -9 4 0 4.53 1.02 -9 4 0 3.12 1.77 -9 4 0 3.50 1.46 -9 4 0 4.69 1.68 8 -4 0 10.32 1.32 -8 4 0 7.16 1.88 -8 4 0 9.27 1.19 -8 4 0 13.35 2.86 -8 4 0 8.16 2.76 7 -4 0 18.41 1.91 7 -4 0 18.94 1.77 -7 4 0 17.25 2.41 -7 4 0 18.68 1.72 -7 4 0 23.25 2.83 -7 4 0 18.27 3.28 6 -4 0 79.58 5.09 6 -4 0 79.05 4.91 6 -4 0 76.06 5.02 -6 4 0 79.48 7.35 -6 4 0 73.39 5.87 -6 4 0 67.80 4.79 -6 4 0 84.06 6.15 -6 4 0 79.65 4.86 5 -4 0 8.70 0.97 5 -4 0 8.15 1.01 -5 4 0 6.35 0.89 -5 4 0 7.87 1.69 -5 4 0 13.77 3.68 -5 4 0 8.45 1.59 -5 4 0 6.55 0.82 4 -4 0 0.62 0.56 4 -4 0 -0.09 0.25 4 -4 0 0.49 0.29 -4 4 0 0.15 0.24 -4 4 0 0.09 0.15 -4 4 0 0.33 0.50 -4 4 0 -0.15 0.42 3 -4 0 27.30 2.77 3 -4 0 26.04 2.73 3 -4 0 23.01 1.76 3 -4 0 24.03 1.82 -3 4 0 23.20 1.73 -3 4 0 21.09 1.72 -3 4 0 22.96 2.48 2 -4 0 7.39 1.67 2 -4 0 8.05 0.86 2 -4 0 8.76 0.96 2 -4 0 10.66 1.85 -2 4 0 7.12 0.80 -2 4 0 7.00 1.59 -2 4 0 9.76 1.70 -2 4 0 8.28 0.89 1 -4 0 70.27 5.10 1 -4 0 62.60 3.79 1 -4 0 61.72 4.54 1 -4 0 61.55 3.99 -1 4 0 54.80 4.48 -1 4 0 60.75 3.95 -1 4 0 63.09 3.76 0 -4 0 8.01 1.50 0 -4 0 6.32 0.77 0 -4 0 5.62 1.06 0 -4 0 7.50 1.72 0 4 0 9.47 2.39 0 4 0 6.97 1.26 0 4 0 8.48 1.61 0 4 0 5.83 0.70 0 4 0 5.54 0.54 -1 -4 0 28.43 2.54 -1 -4 0 31.31 1.87 -1 -4 0 29.57 2.09 -1 -4 0 29.32 2.97 -1 -4 0 30.86 2.40 1 4 0 30.57 2.60 1 4 0 24.39 2.85 1 4 0 29.44 2.50 1 4 0 25.16 1.81 1 4 0 29.57 2.05 -2 -4 0 137.53 7.74 -2 -4 0 139.12 8.27 -2 -4 0 146.46 8.04 2 4 0 158.06 8.57 2 4 0 140.57 8.48 2 4 0 134.97 7.91 2 4 0 120.35 7.74 2 4 0 141.66 9.29 -3 -4 0 -0.26 0.36 -3 -4 0 0.13 0.20 -3 -4 0 0.17 0.54 -3 -4 0 0.11 0.28 3 4 0 -0.64 0.42 3 4 0 -0.74 0.37 3 4 0 0.10 0.25 3 4 0 1.10 0.65 3 4 0 -0.06 0.16 -4 -4 0 30.25 2.82 -4 -4 0 23.12 2.01 -4 -4 0 25.81 2.24 -4 -4 0 25.27 1.90 4 4 0 21.35 2.72 4 4 0 26.09 1.97 4 4 0 25.12 2.41 4 4 0 22.21 2.17 4 4 0 24.57 2.04 4 4 0 27.62 2.57 -5 -4 0 196.09 11.81 -5 -4 0 225.73 11.51 -5 -4 0 211.44 11.66 5 4 0 193.34 11.74 5 4 0 200.97 11.47 5 4 0 208.05 12.15 5 4 0 197.68 12.34 5 4 0 186.82 12.76 -6 -4 0 52.38 3.64 -6 -4 0 46.75 3.36 6 4 0 50.89 4.06 6 4 0 49.03 4.21 6 4 0 44.75 4.38 -7 -4 0 13.35 1.45 -7 -4 0 11.22 1.53 -7 -4 0 17.31 1.87 7 4 0 14.60 2.07 7 4 0 13.70 2.42 7 4 0 10.77 2.11 -8 -4 0 1.87 0.72 -8 -4 0 1.25 0.69 8 4 0 1.42 0.91 8 4 0 1.48 1.04 -9 -4 0 0.37 0.72 -9 -4 0 0.74 0.42 9 4 0 -0.34 0.78 9 4 0 0.11 0.85 -10 -4 0 9.19 1.65 -10 -4 0 9.44 1.34 10 4 0 10.72 2.46 10 4 0 7.14 2.12 -11 -4 0 2.52 1.11 -11 -4 0 2.89 0.98 11 4 0 2.23 1.23 11 4 0 -0.16 1.24 -12 -4 0 12.15 2.15 -12 -4 0 14.61 1.72 12 4 0 11.91 3.16 12 4 0 12.35 3.00 -13 -4 0 3.94 1.18 -13 -4 0 5.71 1.39 13 4 0 4.92 2.55 13 4 0 5.54 1.99 13 4 0 5.48 1.64 -14 -4 0 4.83 1.27 -14 -4 0 4.40 1.68 14 4 0 4.00 2.24 14 4 0 1.54 1.05 14 4 0 4.54 1.89 -15 -4 0 2.89 1.79 -15 -4 0 2.02 1.01 15 4 0 0.58 0.81 15 4 0 0.01 1.46 15 4 0 0.33 1.43 -16 -4 0 2.12 1.70 -16 -4 0 -0.67 0.80 16 4 0 -1.41 1.80 16 4 0 -1.63 0.85 16 -5 0 -0.09 1.47 16 -5 0 -0.12 1.61 16 -5 0 0.75 1.13 -16 5 0 1.54 1.53 -16 5 0 0.18 0.85 15 -5 0 0.43 0.85 15 -5 0 0.43 1.30 -15 5 0 1.70 0.85 -15 5 0 0.93 1.09 14 -5 0 10.18 1.89 14 -5 0 13.11 3.11 -14 5 0 9.55 2.65 -14 5 0 11.49 1.66 13 -5 0 1.67 0.86 -13 5 0 0.75 0.72 -13 5 0 1.95 1.25 12 -5 0 31.77 2.95 -12 5 0 29.99 2.59 -12 5 0 29.90 3.84 -12 5 0 30.90 3.41 11 -5 0 9.82 1.69 -11 5 0 5.65 1.94 -11 5 0 8.85 1.28 -11 5 0 10.56 2.57 -11 5 0 6.19 2.87 10 -5 0 0.61 0.55 -10 5 0 0.40 1.03 -10 5 0 0.83 0.61 -10 5 0 0.70 0.74 -10 5 0 -1.55 1.09 9 -5 0 2.18 0.78 -9 5 0 0.60 1.31 -9 5 0 2.08 0.70 -9 5 0 -0.11 0.78 -9 5 0 3.94 1.85 8 -5 0 18.56 2.01 8 -5 0 18.46 1.83 -8 5 0 14.93 1.61 -8 5 0 15.75 4.21 -8 5 0 20.56 3.75 -8 5 0 17.59 2.59 7 -5 0 141.02 8.61 7 -5 0 143.56 8.40 -7 5 0 137.57 11.55 -7 5 0 130.63 8.23 -7 5 0 135.88 9.72 -7 5 0 155.74 10.22 6 -5 0 36.16 2.75 6 -5 0 36.21 2.85 -6 5 0 35.96 2.64 -6 5 0 33.43 4.84 -6 5 0 36.43 3.74 -6 5 0 41.23 4.11 5 -5 0 67.84 4.29 5 -5 0 69.44 4.41 -5 5 0 65.35 4.20 -5 5 0 65.30 5.41 -5 5 0 73.50 5.85 -5 5 0 59.48 4.21 4 -5 0 20.24 1.65 4 -5 0 19.92 2.60 4 -5 0 16.88 1.58 -4 5 0 18.86 2.41 -4 5 0 17.71 1.52 -4 5 0 17.52 1.57 3 -5 0 -0.15 0.64 3 -5 0 -0.52 0.34 3 -5 0 0.24 0.32 3 -5 0 -0.22 0.19 -3 5 0 0.03 0.21 -3 5 0 0.06 0.25 -3 5 0 -0.19 0.50 -3 5 0 -0.62 0.48 2 -5 0 25.22 1.93 2 -5 0 24.60 2.68 2 -5 0 29.63 3.17 2 -5 0 25.10 2.06 -2 5 0 26.56 2.03 -2 5 0 25.46 3.04 -2 5 0 24.94 1.91 -2 5 0 23.47 2.70 1 -5 0 34.79 2.43 1 -5 0 31.91 3.13 1 -5 0 33.33 2.63 -1 5 0 37.00 3.71 -1 5 0 31.04 3.12 -1 5 0 37.13 2.69 -1 5 0 33.16 2.36 0 -5 0 14.28 2.52 0 -5 0 10.47 1.12 0 -5 0 11.25 1.39 0 -5 0 11.87 1.67 0 5 0 9.20 1.02 0 5 0 10.41 1.43 0 5 0 10.05 1.91 0 5 0 11.37 1.76 0 5 0 10.23 0.82 -1 -5 0 42.07 2.58 -1 -5 0 41.50 2.89 -1 -5 0 43.05 3.24 -1 -5 0 42.39 3.41 -1 -5 0 45.94 4.13 1 5 0 54.43 5.05 1 5 0 39.67 2.80 1 5 0 38.41 3.38 1 5 0 35.89 3.22 1 5 0 38.79 2.56 -2 -5 0 91.87 4.73 -2 -5 0 80.84 5.37 -2 -5 0 71.80 4.91 2 5 0 78.15 4.71 2 5 0 81.63 4.91 2 5 0 79.09 6.38 2 5 0 72.99 5.38 2 5 0 75.76 5.45 -3 -5 0 24.27 1.76 -3 -5 0 22.10 2.16 -3 -5 0 29.94 3.08 -3 -5 0 22.36 1.95 3 5 0 21.79 1.77 3 5 0 21.29 1.82 3 5 0 20.96 2.88 3 5 0 21.86 2.38 3 5 0 22.93 2.39 -4 -5 0 49.89 4.19 -4 -5 0 44.28 3.16 -4 -5 0 37.51 3.22 -4 -5 0 40.22 2.83 4 5 0 38.11 2.93 4 5 0 45.66 3.62 4 5 0 41.45 4.28 4 5 0 42.97 3.75 -5 -5 0 13.15 1.28 -5 -5 0 11.37 1.43 -5 -5 0 14.28 2.10 -5 -5 0 10.35 1.56 5 5 0 9.74 2.46 5 5 0 10.82 1.35 5 5 0 12.68 2.21 5 5 0 14.49 2.05 -6 -5 0 42.40 3.02 -6 -5 0 48.34 4.01 -6 -5 0 38.38 3.20 6 5 0 39.14 3.66 6 5 0 42.00 3.94 6 5 0 34.95 4.08 -7 -5 0 3.01 0.76 -7 -5 0 2.84 1.14 -7 -5 0 3.50 1.02 7 5 0 3.56 1.38 7 5 0 2.44 1.49 7 5 0 2.98 1.20 -8 -5 0 2.85 0.93 -8 -5 0 4.71 1.00 -8 -5 0 2.73 1.10 8 5 0 3.20 1.68 8 5 0 1.11 0.99 8 5 0 3.74 1.41 -9 -5 0 3.20 0.87 -9 -5 0 3.69 1.16 9 5 0 4.37 1.53 9 5 0 4.78 1.71 9 5 0 3.16 1.65 -10 -5 0 15.20 2.17 -10 -5 0 17.98 1.96 10 5 0 19.92 2.86 10 5 0 14.42 3.20 -11 -5 0 10.08 1.46 -11 -5 0 9.05 1.87 11 5 0 7.08 2.39 11 5 0 7.94 2.19 -12 -5 0 9.97 1.46 -12 -5 0 12.73 2.19 12 5 0 9.99 2.70 12 5 0 13.86 3.62 -13 -5 0 3.97 0.88 -13 -5 0 2.86 1.42 13 5 0 4.41 1.79 13 5 0 0.50 1.52 -14 -5 0 0.40 0.58 -14 -5 0 0.73 1.27 14 5 0 -1.55 0.70 14 5 0 -1.32 1.38 14 5 0 1.44 1.44 -15 -5 0 -0.93 0.59 -15 -5 0 3.63 1.42 15 5 0 -0.77 1.66 15 5 0 -0.28 1.96 15 5 0 -0.21 0.73 16 -6 0 0.22 1.68 16 -6 0 -1.50 0.86 16 -6 0 0.70 1.33 -16 6 0 2.82 0.99 -16 6 0 1.27 1.68 15 -6 0 1.17 0.91 15 -6 0 0.65 1.15 -15 6 0 -1.29 0.99 -15 6 0 1.89 0.90 14 -6 0 -1.56 0.77 -14 6 0 0.46 0.76 -14 6 0 1.32 1.06 13 -6 0 5.43 1.44 -13 6 0 8.18 2.55 -13 6 0 4.58 1.15 -13 6 0 3.25 2.52 -13 6 0 6.94 2.18 12 -6 0 4.66 1.21 -12 6 0 5.20 1.64 -12 6 0 2.77 1.65 -12 6 0 3.62 0.95 11 -6 0 32.40 2.84 -11 6 0 27.50 2.48 -11 6 0 22.43 4.35 -11 6 0 31.87 3.86 -11 6 0 30.53 3.77 10 -6 0 0.59 0.62 -10 6 0 0.32 0.45 -10 6 0 1.25 1.44 -10 6 0 2.64 2.01 -10 6 0 -1.18 0.68 9 -6 0 6.73 1.33 -9 6 0 5.99 1.15 -9 6 0 3.91 1.82 -9 6 0 3.25 2.20 -9 6 0 4.93 1.86 8 -6 0 20.77 2.16 8 -6 0 22.21 2.06 -8 6 0 19.01 1.83 -8 6 0 19.72 4.91 -8 6 0 16.25 3.11 -8 6 0 21.11 3.22 7 -6 0 6.46 1.15 7 -6 0 7.93 1.35 -7 6 0 9.55 2.65 -7 6 0 6.06 1.85 -7 6 0 8.43 3.42 -7 6 0 7.68 1.02 6 -6 0 155.63 9.47 6 -6 0 162.92 9.67 -6 6 0 167.59 13.60 -6 6 0 155.64 10.95 -6 6 0 155.46 9.35 -6 6 0 180.96 11.75 5 -6 0 75.59 4.90 5 -6 0 79.87 5.07 -5 6 0 75.61 4.81 -5 6 0 79.43 6.27 -5 6 0 74.98 6.52 4 -6 0 20.67 1.85 4 -6 0 19.02 2.82 4 -6 0 19.41 1.74 -4 6 0 18.23 2.49 -4 6 0 17.63 1.60 3 -6 0 2.62 1.44 3 -6 0 1.06 0.46 3 -6 0 1.77 0.60 -3 6 0 1.03 1.01 -3 6 0 1.16 0.40 -3 6 0 0.18 0.71 -3 6 0 1.63 0.49 2 -6 0 17.20 2.62 2 -6 0 15.17 1.46 2 -6 0 16.85 1.72 2 -6 0 14.29 2.18 -2 6 0 20.07 3.19 -2 6 0 14.70 1.54 -2 6 0 14.18 1.37 -2 6 0 15.64 2.26 1 -6 0 194.18 11.34 1 -6 0 193.27 12.01 1 -6 0 195.04 11.01 -1 6 0 186.74 10.89 -1 6 0 179.10 10.45 -1 6 0 194.64 12.10 -1 6 0 205.96 13.07 -1 6 0 205.09 11.37 0 -6 0 105.49 6.45 0 -6 0 112.12 6.85 0 -6 0 111.09 7.31 0 6 0 103.47 6.87 0 6 0 101.41 6.33 0 6 0 104.77 7.32 0 6 0 120.30 8.46 0 6 0 100.00 5.95 -1 -6 0 186.34 10.77 -1 -6 0 189.71 11.09 -1 -6 0 185.54 10.38 1 6 0 176.71 10.95 1 6 0 182.13 11.13 1 6 0 169.78 10.20 1 6 0 187.91 12.35 1 6 0 165.13 9.89 -2 -6 0 84.81 4.88 -2 -6 0 77.83 5.63 -2 -6 0 84.14 5.29 2 6 0 83.31 6.91 2 6 0 86.01 5.92 2 6 0 81.89 4.92 2 6 0 73.09 5.30 2 6 0 85.56 5.89 -3 -6 0 15.97 2.50 -3 -6 0 12.62 1.46 -3 -6 0 12.94 1.23 -3 -6 0 11.32 1.74 3 6 0 16.38 2.08 3 6 0 13.29 2.46 3 6 0 13.17 1.92 -4 -6 0 0.27 0.65 -4 -6 0 1.45 0.49 -4 -6 0 0.88 0.74 -4 -6 0 0.39 0.54 4 6 0 0.54 0.76 4 6 0 0.86 0.84 4 6 0 -0.19 0.71 -5 -6 0 69.07 4.69 -5 -6 0 79.73 5.15 5 6 0 81.66 6.00 5 6 0 69.38 6.52 5 6 0 75.47 5.70 -6 -6 0 57.47 4.87 -6 -6 0 51.28 3.85 -6 -6 0 47.19 3.44 6 6 0 52.89 4.73 6 6 0 45.62 4.25 6 6 0 42.68 4.97 -7 -6 0 80.11 5.92 -7 -6 0 73.46 4.74 -7 -6 0 73.15 5.06 7 6 0 67.01 5.58 7 6 0 61.49 5.77 7 6 0 59.83 6.21 -8 -6 0 53.65 4.10 -8 -6 0 54.84 4.49 -8 -6 0 44.82 3.49 8 6 0 44.99 4.74 8 6 0 45.59 4.51 8 6 0 40.85 4.85 -9 -6 0 12.71 1.57 -9 -6 0 11.36 1.94 9 6 0 15.90 3.74 9 6 0 10.11 2.72 9 6 0 12.94 2.61 -10 -6 0 0.68 0.54 -10 -6 0 -0.87 0.81 10 6 0 -1.65 1.01 10 6 0 0.93 1.29 10 6 0 -2.00 0.91 -11 -6 0 6.48 1.33 -11 -6 0 3.35 1.37 11 6 0 6.74 2.16 11 6 0 7.76 2.66 -12 -6 0 6.40 1.70 -12 -6 0 6.94 1.40 12 6 0 8.78 2.35 12 6 0 7.62 2.45 -13 -6 0 7.52 1.90 -13 -6 0 6.46 1.34 13 6 0 6.05 1.84 13 6 0 6.47 2.60 -14 -6 0 0.35 0.77 14 6 0 -0.39 0.73 14 6 0 -1.08 1.75 14 6 0 1.46 1.68 -15 -6 0 3.40 1.46 -15 -6 0 -0.04 0.71 15 6 0 -1.00 0.96 15 6 0 1.88 1.89 15 6 0 0.10 1.76 15 -7 0 -0.69 0.99 15 -7 0 -0.59 1.13 -15 7 0 1.61 0.74 -15 7 0 -0.81 1.50 14 -7 0 7.01 1.45 -14 7 0 5.54 2.40 -14 7 0 6.53 2.30 -14 7 0 4.77 1.19 13 -7 0 5.36 1.38 -13 7 0 3.33 0.97 -13 7 0 3.30 1.87 -13 7 0 1.67 1.33 12 -7 0 12.96 1.75 -12 7 0 10.85 2.95 -12 7 0 10.41 1.44 -12 7 0 9.14 2.68 -12 7 0 6.67 2.99 11 -7 0 -0.23 0.65 -11 7 0 -1.16 1.69 -11 7 0 -0.41 0.71 -11 7 0 0.62 0.62 -11 7 0 0.85 1.07 10 -7 0 22.86 2.26 -10 7 0 21.21 5.80 -10 7 0 19.60 1.98 -10 7 0 20.41 3.42 -10 7 0 20.02 3.09 9 -7 0 3.37 1.05 -9 7 0 3.15 0.87 -9 7 0 5.18 2.34 -9 7 0 2.94 2.58 -9 7 0 4.99 1.93 8 -7 0 2.40 0.58 8 -7 0 0.01 0.48 -8 7 0 -0.83 0.98 -8 7 0 0.95 0.88 -8 7 0 0.50 0.45 -8 7 0 1.47 1.69 7 -7 0 19.81 2.02 7 -7 0 20.63 1.95 -7 7 0 26.21 6.23 -7 7 0 20.13 2.99 -7 7 0 19.84 3.35 -7 7 0 19.14 1.78 6 -7 0 17.02 1.71 6 -7 0 15.19 1.60 -6 7 0 17.21 3.82 -6 7 0 12.71 1.42 -6 7 0 16.07 3.14 5 -7 0 102.74 6.22 5 -7 0 91.07 5.96 -5 7 0 95.43 7.49 -5 7 0 94.04 5.88 4 -7 0 27.03 3.52 4 -7 0 25.42 2.11 4 -7 0 23.12 2.17 -4 7 0 20.66 1.93 -4 7 0 28.04 3.66 -4 7 0 24.14 3.04 3 -7 0 21.86 1.90 3 -7 0 18.21 1.95 -3 7 0 18.21 2.67 -3 7 0 19.57 1.85 -3 7 0 22.80 3.24 2 -7 0 60.10 4.16 2 -7 0 70.25 6.15 2 -7 0 61.79 4.46 -2 7 0 78.33 7.23 -2 7 0 59.23 4.32 -2 7 0 54.00 5.16 1 -7 0 47.49 3.63 1 -7 0 46.87 3.32 1 -7 0 44.33 4.15 1 -7 0 58.77 5.31 -1 7 0 45.66 4.89 -1 7 0 44.98 3.58 -1 7 0 39.45 2.71 -1 7 0 46.03 4.28 0 -7 0 172.49 10.13 0 -7 0 172.11 9.75 0 -7 0 172.29 10.70 0 7 0 151.08 9.08 0 7 0 164.18 10.22 0 7 0 162.99 10.74 0 7 0 164.31 11.82 -1 -7 0 -0.30 0.25 -1 -7 0 0.32 0.80 -1 -7 0 0.06 0.76 -1 -7 0 -0.22 0.50 1 7 0 -0.03 0.20 1 7 0 0.78 0.89 1 7 0 1.46 1.08 1 7 0 0.35 0.52 -2 -7 0 44.78 3.94 -2 -7 0 46.62 3.47 -2 -7 0 42.69 3.01 -2 -7 0 59.64 5.31 2 7 0 51.41 4.28 2 7 0 41.66 4.01 2 7 0 44.96 5.01 -3 -7 0 14.99 1.40 -3 -7 0 18.83 2.92 -3 -7 0 12.98 1.63 -3 -7 0 12.74 1.90 3 7 0 14.37 2.10 3 7 0 16.61 2.69 3 7 0 18.10 4.08 -4 -7 0 3.36 0.76 -4 -7 0 3.82 1.45 -4 -7 0 2.74 0.79 4 7 0 2.76 1.29 4 7 0 2.25 1.48 4 7 0 2.06 1.05 -5 -7 0 106.04 6.79 -5 -7 0 124.45 8.48 -5 -7 0 101.40 6.27 5 7 0 89.66 8.36 5 7 0 107.76 7.51 5 7 0 86.29 7.34 -6 -7 0 21.51 2.28 -6 -7 0 27.32 3.35 -6 -7 0 21.79 1.96 6 7 0 22.09 3.00 6 7 0 20.38 2.72 6 7 0 16.62 3.14 -7 -7 0 25.44 2.23 -7 -7 0 22.27 2.49 -7 -7 0 32.57 3.54 7 7 0 24.15 3.04 7 7 0 20.22 3.42 7 7 0 20.48 3.08 -8 -7 0 0.70 0.57 -8 -7 0 0.19 0.89 -8 -7 0 1.88 0.77 8 7 0 0.59 1.06 8 7 0 1.78 1.18 8 7 0 -0.09 1.28 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76.98 6.58 0 8 0 52.25 3.59 0 8 0 65.91 4.86 0 8 0 57.11 5.15 -1 -8 0 136.58 8.53 -1 -8 0 167.20 11.11 1 8 0 129.90 9.42 1 8 0 132.08 10.74 1 8 0 136.41 9.23 -2 -8 0 14.44 1.72 -2 -8 0 16.39 3.02 2 8 0 15.34 2.85 2 8 0 17.90 2.45 2 8 0 16.64 3.03 -3 -8 0 0.18 0.37 -3 -8 0 0.03 0.48 -3 -8 0 0.86 1.20 3 8 0 0.58 0.96 3 8 0 0.04 0.63 -4 -8 0 7.11 1.45 -4 -8 0 9.72 1.12 -4 -8 0 10.48 2.52 4 8 0 4.64 2.27 4 8 0 9.96 2.25 4 8 0 9.51 2.27 -5 -8 0 5.77 1.30 -5 -8 0 6.83 2.15 -5 -8 0 5.55 1.07 5 8 0 6.14 1.92 5 8 0 5.93 1.76 5 8 0 3.87 1.83 -6 -8 0 46.18 4.03 -6 -8 0 58.72 5.45 -6 -8 0 52.27 3.65 6 8 0 43.82 5.55 6 8 0 46.59 4.87 6 8 0 52.97 4.95 -7 -8 0 9.94 2.69 -7 -8 0 12.29 1.49 -7 -8 0 10.62 1.94 7 8 0 9.19 2.58 7 8 0 10.67 2.49 7 8 0 11.13 3.71 -8 -8 0 29.71 3.65 -8 -8 0 23.37 2.68 -8 -8 0 22.99 2.27 8 8 0 26.92 3.78 8 8 0 25.08 3.47 8 8 0 18.88 3.57 -9 -8 0 6.21 1.24 -9 -8 0 5.86 1.94 -9 -8 0 4.01 1.45 9 8 0 5.30 2.70 9 8 0 2.57 1.76 9 8 0 4.00 1.83 -10 -8 0 4.78 1.03 -10 -8 0 4.40 1.75 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11 6 1.1620 0.1260 15 11 7 -4.5450 -0.1937 15 11 8 2.0700 -0.1947 15 11 9 0.4443 -0.0041 15 11 10 3.3633 0.1162 15 11 11 1.9846 0.3521 16 -6 0 2.4517 0.1153 16 -6 1 1.0102 0.1343 16 -6 2 -4.4905 0.0969 16 -6 3 -0.0701 -0.0064 16 -6 4 1.7049 -0.3102 16 -5 0 1.3513 -0.1131 16 -5 1 1.1705 0.2444 16 -5 2 -2.7749 0.2577 16 -5 3 2.1734 -0.0405 16 -5 4 1.7049 -0.3354 16 -5 5 0.4942 -0.0514 16 -5 6 -5.4031 -0.2233 16 -4 0 2.1131 -0.1000 16 -4 1 2.1964 0.3107 16 -4 2 -0.2071 0.1236 16 -4 3 1.2517 -0.1779 16 -4 4 -1.0005 -0.1133 16 -4 5 1.2191 0.0349 16 -4 6 -4.5304 -0.1914 16 -4 7 1.9280 -0.0338 16 -3 0 0.2169 -0.0966 16 -3 1 1.4309 0.2471 16 -3 2 0.3879 0.1520 16 -3 3 2.0171 -0.1860 16 -3 4 -1.1557 -0.1690 16 -3 5 2.1170 0.0659 16 -3 6 -4.6969 0.1025 16 -3 7 1.7912 -0.1587 16 -3 8 -1.9564 -0.2967 16 -2 0 -2.2889 -0.0018 16 -2 1 3.6655 0.2913 16 -2 2 -1.9613 0.0504 16 -2 3 0.4774 -0.2274 16 -2 4 2.4910 -0.1004 16 -2 5 0.6208 0.1636 16 -2 6 -2.6508 0.1265 16 -2 7 0.3920 -0.1867 16 -2 8 -2.5713 -0.2582 16 -2 9 3.8519 -0.0628 16 -1 0 -3.0279 -0.0367 16 -1 1 2.3548 0.3154 16 -1 2 -4.3778 0.1175 16 -1 3 1.0285 -0.0910 16 -1 4 5.6834 -0.1229 16 -1 5 -2.0547 0.0893 16 -1 6 -0.1296 0.1551 16 -1 7 -1.3634 -0.1230 16 -1 8 -0.6184 -0.2329 16 -1 9 2.8322 -0.0862 16 -1 10 -1.0562 0.2621 16 0 0 -0.0609 -0.0604 16 0 1 1.1027 0.3998 16 0 2 -3.0839 0.1323 16 0 3 0.1220 -0.1175 16 0 4 3.2299 -0.0376 16 0 5 -2.4444 0.1766 16 0 6 0.8461 0.0065 16 0 7 -0.6380 -0.2110 16 0 8 1.8002 -0.1579 16 0 9 2.6395 0.0627 16 0 10 -3.5949 0.1915 16 0 11 -0.5968 0.2846 16 1 0 3.0271 -0.0069 16 1 1 -0.0225 0.3726 16 1 2 -4.6318 0.1001 16 1 3 -0.5792 -0.1060 16 1 4 2.8213 0.0698 16 1 5 -0.4546 0.1295 16 1 6 0.2894 -0.0124 16 1 7 -1.8093 -0.1815 16 1 8 2.2672 -0.1868 16 1 9 2.7776 0.0015 16 1 10 -4.6585 0.2489 16 1 11 -0.3173 0.3028 16 2 0 -0.2449 0.0189 16 2 1 -0.2068 0.3768 16 2 2 -3.1541 0.2155 16 2 3 1.3798 -0.1894 16 2 4 0.5782 -0.0358 16 2 5 0.4146 0.1372 16 2 6 -2.3197 0.0701 16 2 7 -0.2888 -0.2383 16 2 8 4.6914 -0.1260 16 2 9 -0.6159 0.0706 16 2 10 -3.6569 0.1440 16 2 11 0.9355 0.1440 16 2 12 1.8945 0.3158 16 3 0 -1.9909 0.1061 16 3 1 0.6269 0.3840 16 3 2 -1.5296 0.1162 16 3 3 0.9410 -0.2559 16 3 4 -1.5712 -0.1242 16 3 5 3.9813 0.2021 16 3 6 -3.5718 0.1284 16 3 7 1.6861 -0.1282 16 3 8 2.5828 -0.2012 16 3 9 -2.9562 0.0573 16 3 10 -1.5514 0.0697 16 3 11 0.9497 0.1097 16 3 12 2.1075 0.4986 16 4 0 -1.9198 -0.0696 16 4 1 0.3873 0.3736 16 4 2 -0.0590 0.1664 16 4 3 1.0623 -0.2238 16 4 4 -1.5984 -0.2011 16 4 5 3.0954 0.2372 16 4 6 -3.7005 0.0956 16 4 7 1.2446 -0.1478 16 4 8 2.6817 -0.2304 16 4 9 -1.8050 0.0845 16 4 10 -1.1677 0.1347 16 4 11 1.6088 0.1251 16 4 12 -0.2492 0.5239 16 5 1 -0.1862 0.3136 16 5 2 0.6556 0.1278 16 5 3 0.2752 -0.1680 16 5 4 0.6722 -0.1050 16 5 5 -1.0169 0.1448 16 5 6 -2.2628 0.0643 16 5 7 1.0140 -0.1614 16 5 8 4.2657 -0.1308 16 5 9 -3.3076 -0.0329 16 5 10 -1.4098 0.0883 16 5 11 3.3038 0.1850 16 5 12 -0.8064 0.4608 16 6 2 3.6670 0.0904 16 6 3 -0.1550 -0.0370 16 6 4 0.0686 -0.0986 16 6 5 -4.5758 0.1498 16 6 6 0.1011 0.1662 16 6 7 0.0607 -0.2909 16 6 8 2.0637 -0.2732 16 6 9 -1.3622 0.0133 16 6 10 1.5526 0.1691 16 6 11 3.0037 0.3624 16 6 12 -1.0413 0.1135 16 7 3 -1.5836 -0.0536 16 7 4 -0.9320 0.0373 16 7 5 -0.8328 0.2256 16 7 6 0.5758 0.0196 16 7 7 -1.4591 -0.2198 16 7 8 0.4169 -0.2161 16 7 9 0.9364 0.0338 16 7 10 1.3110 0.3094 16 7 11 -1.2036 0.2915 16 8 5 2.7789 0.2193 16 8 6 -0.7158 0.0427 16 8 7 -1.9811 -0.0685 16 8 8 -3.6727 -0.1422 16 8 9 0.3453 0.0209 16 8 10 3.9862 0.4204 17 0 4 -1.5629 -0.1052 17 1 4 0.8131 0.0054 17 1 5 -0.4571 -0.2343 17 2 5 -1.7946 -0.3875 0 0 0 0.0 0.0 ; _shelx_fab_checksum 18792 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu -0.08291(2) -0.00145(2) 0.90833(2) 0.03175(10) Uani 1 1 d . . . . . Co1 Co 0.50938(5) 0.42780(5) 0.27804(4) 0.02723(16) Uani 1 1 d . . . . . O7 O -0.0919(3) 0.7018(3) 0.0307(2) 0.0390(9) Uani 1 1 d . . . . . S1 S -0.3730(3) -0.0809(2) 0.9895(3) 0.1322(13) Uani 1 1 d . . . . . O5 O 0.0391(3) 0.1310(2) 0.8400(2) 0.0349(8) Uani 1 1 d . . . . . O11 O 0.9218(3) 0.0391(2) 0.0311(2) 0.0364(9) Uani 1 1 d . . . . . O3 O 0.4157(3) 0.5832(3) 0.3973(2) 0.0363(9) Uani 1 1 d . . . . . O4 O 0.2942(3) 0.2818(3) 0.2462(2) 0.0368(9) Uani 1 1 d . . . . . O2 O 0.6242(3) 0.5841(3) 0.0340(2) 0.0438(10) Uani 1 1 d . . . . . O14 O -0.1249(3) -0.1382(3) 1.0374(2) 0.0433(10) Uani 1 1 d . . . . . H14A H -0.093318 -0.136807 1.075415 0.065 Uiso 1 1 d R U . . . H14B H -0.097434 -0.182169 1.028382 0.065 Uiso 1 1 d R U . . . O8 O -0.0549(3) 0.6522(3) -0.0689(3) 0.0490(11) Uani 1 1 d . . . . . O6 O 0.0649(3) 0.0317(3) 0.7897(2) 0.0456(10) Uani 1 1 d . . . . . O1 O 0.7007(3) 0.2722(3) 0.4295(2) 0.0416(9) Uani 1 1 d . . . . . O10 O 1.1309(3) 0.7165(3) 0.3024(3) 0.0518(11) Uani 1 1 d . . . . . N6 N 0.4545(3) 0.3404(3) 0.2481(2) 0.0288(9) Uani 1 1 d . . . . . N1 N 0.6544(3) 0.4290(3) 0.2344(3) 0.0300(9) Uani 1 1 d . . . . . N4 N 0.3653(3) 0.4297(3) 0.3215(3) 0.0296(9) Uani 1 1 d . . . . . N5 N 0.5185(3) 0.5155(3) 0.3212(3) 0.0305(9) Uani 1 1 d . . . . . N2 N 0.5519(3) 0.3387(3) 0.3783(2) 0.0295(9) Uani 1 1 d . . . . . O9 O 1.1052(3) 0.6432(3) 0.4423(3) 0.0524(11) Uani 1 1 d . . . . . O12 O 0.8020(4) 0.0962(3) -0.0460(3) 0.0553(12) Uani 1 1 d . . . . . N3 N 0.5117(3) 0.5179(3) 0.1639(3) 0.0320(10) Uani 1 1 d . . . . . C31 C 0.1868(5) 0.1567(4) 0.7262(3) 0.0397(13) Uani 1 1 d . . . . . H31 H 0.212028 0.204466 0.731842 0.048 Uiso 1 1 calc R U . . . C41 C 0.8409(4) 0.0851(4) 0.0171(3) 0.0349(12) Uani 1 1 d . . . . . C47 C 0.6786(4) 0.6117(3) 0.2457(3) 0.0325(11) Uani 1 1 d . . . . . H47 H 0.650865 0.634027 0.196747 0.039 Uiso 1 1 calc R U . . . O13 O -0.1525(4) 0.0974(3) 0.7845(3) 0.0630(14) Uani 1 1 d . . . . . H13A H -0.179674 0.146864 0.789598 0.094 Uiso 1 1 d R U . . . H13B H -0.211593 0.073485 0.777942 0.094 Uiso 1 1 d R U . . . C10 C 0.2947(4) 0.3817(4) 0.3090(3) 0.0328(11) Uani 1 1 d . . . . . C13 C 0.3502(4) 0.3294(4) 0.2636(3) 0.0330(11) Uani 1 1 d . . . . . C45 C 0.8238(4) 0.6074(4) 0.3170(3) 0.0348(12) Uani 1 1 d . . . . . C24 C 0.4768(4) 0.2871(4) 0.4531(3) 0.0327(12) Uani 1 1 d . . . . . C11 C 0.3354(4) 0.4830(3) 0.3592(3) 0.0275(10) Uani 1 1 d . . . . . C48 C 0.9281(4) 0.6415(4) 0.3129(4) 0.0359(12) Uani 1 1 d . . . . . H48 H 0.966844 0.677320 0.259915 0.043 Uiso 1 1 calc R U . . . C30 C 0.2341(5) 0.1387(4) 0.6643(4) 0.0448(14) Uani 1 1 d . . . . . H30 H 0.210498 0.086975 0.664672 0.054 Uiso 1 1 calc R U . . . C23 C -0.0314(4) 0.6680(4) -0.0074(3) 0.0349(12) Uani 1 1 d . . . . . C46 C 0.7796(4) 0.6388(4) 0.2438(3) 0.0366(12) Uani 1 1 d . . . . . H46 H 0.819501 0.678822 0.193258 0.044 Uiso 1 1 calc R U . . . C42 C 0.6179(4) 0.5511(3) 0.3202(3) 0.0311(11) Uani 1 1 d . . . . . C2 C 0.8000(4) 0.4862(4) 0.1218(3) 0.0384(13) Uani 1 1 d . . . . . H2 H 0.827088 0.522289 0.065547 0.046 Uiso 1 1 calc R U . . . C14 C 0.4275(4) 0.5326(3) 0.3623(3) 0.0307(11) Uani 1 1 d . . . . . C3 C 0.6919(4) 0.4818(4) 0.1542(3) 0.0322(11) Uani 1 1 d . . . . . C32 C 0.0926(5) 0.1022(4) 0.7885(3) 0.0389(13) Uani 1 1 d . . . . . C21 C 0.1152(4) 0.6457(3) 0.0701(3) 0.0331(11) Uani 1 1 d . . . . . H21 H 0.075177 0.674290 0.099989 0.040 Uiso 1 1 calc R U . . . C15 C 0.4166(4) 0.5557(4) 0.1356(3) 0.0314(11) Uani 1 1 d . . . . . C29 C 0.4486(4) 0.3118(4) 0.5188(3) 0.0343(11) Uani 1 1 d . . . . . H29 H 0.482073 0.361213 0.516081 0.041 Uiso 1 1 calc R U . . . C28 C 0.3717(4) 0.2640(4) 0.5884(3) 0.0377(12) Uani 1 1 d . . . . . H28 H 0.353896 0.281299 0.632121 0.045 Uiso 1 1 calc R U . . . C7 C 0.6559(4) 0.3249(4) 0.3727(3) 0.0325(11) Uani 1 1 d . . . . . C6 C 0.6048(4) 0.5344(4) 0.1097(3) 0.0344(12) Uani 1 1 d . . . . . C18 C 0.2186(4) 0.6133(4) 0.0919(3) 0.0326(11) Uani 1 1 d . . . . . C4 C 0.7177(4) 0.3796(4) 0.2870(3) 0.0319(11) Uani 1 1 d . . . . . C34 C 0.5026(4) 0.3103(4) 0.1232(3) 0.0322(11) Uani 1 1 d . . . . . H34 H 0.449871 0.347216 0.100019 0.039 Uiso 1 1 calc R U . . . C16 C 0.3729(4) 0.5270(4) 0.0841(3) 0.0350(12) Uani 1 1 d . . . . . H16 H 0.409897 0.488362 0.064572 0.042 Uiso 1 1 calc R U . . . C43 C 0.6595(5) 0.5184(4) 0.3946(3) 0.0362(12) Uani 1 1 d . . . . . H43 H 0.619464 0.478433 0.445203 0.043 Uiso 1 1 calc R U . . . C17 C 0.2755(4) 0.5562(4) 0.0626(3) 0.0362(12) Uani 1 1 d . . . . . H17 H 0.247626 0.537501 0.028126 0.043 Uiso 1 1 calc R U . . . C27 C 0.3201(5) 0.1896(4) 0.5937(4) 0.0402(13) Uani 1 1 d . . . . . O15 O -0.2644(4) -0.0485(4) 0.9223(4) 0.088(2) Uani 1 1 d . . . . . C40 C 0.7918(4) 0.1228(4) 0.0761(3) 0.0338(11) Uani 1 1 d . . . . . H40 H 0.820329 0.112240 0.123269 0.041 Uiso 1 1 calc R U . . . C19 C 0.2628(4) 0.6427(4) 0.1424(3) 0.0351(12) Uani 1 1 d . . . . . H19 H 0.226189 0.681582 0.161726 0.042 Uiso 1 1 calc R U . . . C12 C 0.2272(4) 0.4895(4) 0.3881(3) 0.0355(12) Uani 1 1 d . . . . . H12 H 0.205035 0.525433 0.415518 0.043 Uiso 1 1 calc R U . . . C22 C 0.0742(4) 0.6372(4) 0.0108(4) 0.0399(13) Uani 1 1 d . . . . . H22 H 0.114534 0.610411 -0.020756 0.048 Uiso 1 1 calc R U . . . C44 C 0.7609(5) 0.5468(4) 0.3907(3) 0.0394(13) Uani 1 1 d . . . . . H44 H 0.788631 0.524540 0.439652 0.047 Uiso 1 1 calc R U . . . C33 C 0.5184(4) 0.2970(4) 0.2022(3) 0.0323(11) Uani 1 1 d . . . . . C8 C 0.1537(4) 0.4411(4) 0.3752(4) 0.0394(13) Uani 1 1 d . . . . . H8 H 0.080980 0.444775 0.393782 0.047 Uiso 1 1 calc R U . . . C20 C 0.3614(4) 0.6136(4) 0.1633(3) 0.0337(12) Uani 1 1 d . . . . . H20 H 0.390356 0.633427 0.196465 0.040 Uiso 1 1 calc R U . . . C39 C 0.7071(4) 0.1716(3) 0.0622(3) 0.0326(11) Uani 1 1 d . . . . . H39 H 0.683465 0.180118 0.013469 0.039 Uiso 1 1 calc R U . . . C9 C 0.1869(4) 0.3874(4) 0.3348(3) 0.0372(12) Uani 1 1 d . . . . . H9 H 0.137242 0.355768 0.325261 0.045 Uiso 1 1 calc R U . . . C1 C 0.8665(4) 0.4368(4) 0.1734(4) 0.0422(14) Uani 1 1 d . . . . . H1 H 0.939644 0.439649 0.152471 0.051 Uiso 1 1 calc R U . . . C38 C 0.5973(4) 0.2415(4) 0.2355(3) 0.0381(13) Uani 1 1 d . . . . . H38 H 0.607987 0.231872 0.288603 0.046 Uiso 1 1 calc R U . . . C37 C 0.6605(5) 0.2002(4) 0.1916(4) 0.0414(14) Uani 1 1 d . . . . . H37 H 0.713085 0.163370 0.215286 0.050 Uiso 1 1 calc R U . . . C36 C 0.6458(4) 0.2135(4) 0.1118(3) 0.0344(12) Uani 1 1 d . . . . . C35 C 0.5649(4) 0.2691(4) 0.0790(3) 0.0340(12) Uani 1 1 d . . . . . H35 H 0.553111 0.278325 0.026342 0.041 Uiso 1 1 calc R U . . . C25 C 0.4265(5) 0.2122(4) 0.4576(4) 0.0493(16) Uani 1 1 d . . . . . H25 H 0.444547 0.195190 0.413675 0.059 Uiso 1 1 calc R U . . . C26 C 0.3512(6) 0.1644(4) 0.5267(4) 0.0509(16) Uani 1 1 d . . . . . H26 H 0.319493 0.114080 0.529793 0.061 Uiso 1 1 calc R U . . . C5 C 0.8254(4) 0.3822(4) 0.2572(4) 0.0405(13) Uani 1 1 d . . . . . H5 H 0.870383 0.347893 0.292420 0.049 Uiso 1 1 calc R U . . . C49 C 0.9730(5) 0.6257(4) 0.3788(4) 0.0458(14) Uani 1 1 d . . . . . H49 H 0.937531 0.587422 0.432129 0.055 Uiso 1 1 calc R U . . . C50 C 1.0765(5) 0.6667(4) 0.3700(4) 0.0447(14) Uani 1 1 d . . . . . C51 C -0.3712(11) -0.1981(8) 1.0234(12) 0.073(5) Uani 0.5 1 d . . P . . H51A H -0.327578 -0.211062 0.979990 0.110 Uiso 0.5 1 calc R U P . . H51B H -0.442822 -0.221326 1.034511 0.110 Uiso 0.5 1 calc R U P . . H51C H -0.342332 -0.224391 1.073724 0.110 Uiso 0.5 1 calc R U P . . C52 C -0.3749(13) -0.0689(13) 1.0966(14) 0.099(7) Uani 0.5 1 d . . P . . H52A H -0.309336 -0.089170 1.115753 0.149 Uiso 0.5 1 calc R U P . . H52B H -0.434196 -0.103410 1.138758 0.149 Uiso 0.5 1 calc R U P . . H52C H -0.382079 -0.008329 1.086704 0.149 Uiso 0.5 1 calc R U P . . O1W O 0.7062(4) 0.2917(3) 0.5734(3) 0.0579(13) Uani 1 1 d G . . . . H1WA H 0.698081 0.245471 0.566651 0.087 Uiso 1 1 d G U . . . H1WB H 0.667309 0.281907 0.620996 0.087 Uiso 1 1 d G U . . . O2W O -0.2382(4) -0.2938(6) 0.8991(3) 0.102(3) Uani 1 1 d G . . . . H2W H -0.274061 -0.298111 0.946195 0.153 Uiso 1 1 d G U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu1 0.04170(16) 0.02853(15) 0.02578(15) -0.01308(11) -0.00611(11) 0.00802(10) Co1 0.0323(3) 0.0367(4) 0.0169(3) -0.0148(3) -0.0092(3) 0.0152(3) O7 0.041(2) 0.037(2) 0.042(2) -0.0203(18) -0.0098(18) 0.0089(17) S1 0.105(2) 0.086(2) 0.182(4) -0.020(2) -0.056(2) -0.0041(16) O5 0.049(2) 0.033(2) 0.0228(18) -0.0127(16) -0.0047(16) 0.0051(16) O11 0.0398(19) 0.037(2) 0.033(2) -0.0175(17) -0.0044(16) 0.0138(16) O3 0.046(2) 0.046(2) 0.030(2) -0.0270(18) -0.0135(17) 0.0164(17) O4 0.045(2) 0.041(2) 0.030(2) -0.0186(17) -0.0109(17) 0.0091(17) O2 0.051(2) 0.060(3) 0.0170(18) -0.0123(18) -0.0090(17) 0.014(2) O14 0.067(3) 0.035(2) 0.030(2) -0.0152(17) -0.0079(19) -0.0078(19) O8 0.048(2) 0.066(3) 0.049(3) -0.037(2) -0.019(2) 0.016(2) O6 0.068(3) 0.032(2) 0.033(2) -0.0181(18) 0.008(2) 0.0006(19) O1 0.046(2) 0.052(2) 0.027(2) -0.0140(18) -0.0195(17) 0.0220(19) O10 0.054(3) 0.055(3) 0.055(3) -0.026(2) -0.025(2) 0.011(2) N6 0.037(2) 0.036(2) 0.019(2) -0.0168(18) -0.0105(17) 0.0175(18) N1 0.035(2) 0.039(2) 0.021(2) -0.0168(19) -0.0104(17) 0.0162(18) N4 0.032(2) 0.038(2) 0.021(2) -0.0147(18) -0.0088(17) 0.0170(18) N5 0.037(2) 0.037(2) 0.022(2) -0.0163(19) -0.0093(18) 0.0104(18) N2 0.037(2) 0.038(2) 0.0156(19) -0.0131(18) -0.0072(17) 0.0123(18) O9 0.052(2) 0.073(3) 0.045(3) -0.032(2) -0.024(2) 0.020(2) O12 0.062(3) 0.078(3) 0.042(3) -0.039(2) -0.020(2) 0.038(2) N3 0.036(2) 0.047(3) 0.021(2) -0.0195(19) -0.0126(18) 0.0155(19) C31 0.048(3) 0.038(3) 0.027(3) -0.011(2) -0.003(2) 0.007(2) C41 0.039(3) 0.030(3) 0.032(3) -0.012(2) -0.002(2) 0.011(2) C47 0.045(3) 0.037(3) 0.018(2) -0.013(2) -0.013(2) 0.014(2) O13 0.087(3) 0.066(3) 0.046(3) -0.029(2) -0.030(3) 0.037(3) C10 0.036(3) 0.038(3) 0.030(3) -0.018(2) -0.010(2) 0.012(2) C13 0.040(3) 0.037(3) 0.023(3) -0.013(2) -0.007(2) 0.012(2) C45 0.042(3) 0.040(3) 0.030(3) -0.020(2) -0.017(2) 0.017(2) C24 0.035(3) 0.042(3) 0.022(2) -0.013(2) -0.013(2) 0.018(2) C11 0.040(3) 0.030(3) 0.015(2) -0.0104(19) -0.0091(19) 0.014(2) C48 0.040(3) 0.036(3) 0.035(3) -0.019(2) -0.007(2) 0.011(2) C30 0.064(4) 0.039(3) 0.028(3) -0.015(3) 0.001(3) -0.006(3) C23 0.040(3) 0.035(3) 0.030(3) -0.013(2) -0.011(2) 0.008(2) C46 0.048(3) 0.042(3) 0.021(2) -0.015(2) -0.005(2) 0.002(2) C42 0.039(3) 0.033(3) 0.024(3) -0.014(2) -0.010(2) 0.013(2) C2 0.039(3) 0.054(4) 0.026(3) -0.023(3) -0.005(2) 0.012(3) C14 0.039(3) 0.035(3) 0.022(2) -0.013(2) -0.012(2) 0.013(2) C3 0.044(3) 0.041(3) 0.018(2) -0.018(2) -0.010(2) 0.015(2) C32 0.052(3) 0.038(3) 0.026(3) -0.014(2) -0.009(2) 0.012(3) C21 0.037(3) 0.030(3) 0.030(3) -0.012(2) -0.003(2) 0.007(2) C15 0.037(3) 0.039(3) 0.017(2) -0.010(2) -0.011(2) 0.017(2) C29 0.041(3) 0.042(3) 0.027(3) -0.020(2) -0.009(2) 0.005(2) C28 0.049(3) 0.043(3) 0.024(3) -0.018(2) -0.004(2) 0.005(3) C7 0.042(3) 0.040(3) 0.024(3) -0.018(2) -0.017(2) 0.018(2) C6 0.044(3) 0.045(3) 0.022(3) -0.020(2) -0.013(2) 0.017(2) C18 0.034(3) 0.035(3) 0.024(3) -0.008(2) -0.011(2) 0.010(2) C4 0.036(3) 0.042(3) 0.026(3) -0.021(2) -0.015(2) 0.018(2) C34 0.038(3) 0.037(3) 0.026(3) -0.017(2) -0.010(2) 0.015(2) C16 0.045(3) 0.042(3) 0.024(3) -0.018(2) -0.015(2) 0.022(2) C43 0.051(3) 0.038(3) 0.018(2) -0.010(2) -0.010(2) 0.008(2) C17 0.047(3) 0.041(3) 0.027(3) -0.019(2) -0.013(2) 0.010(2) C27 0.052(3) 0.039(3) 0.031(3) -0.016(2) -0.008(3) 0.002(3) O15 0.051(3) 0.075(4) 0.125(5) -0.022(4) -0.035(3) -0.002(3) C40 0.036(3) 0.038(3) 0.029(3) -0.018(2) -0.004(2) 0.010(2) C19 0.043(3) 0.042(3) 0.024(3) -0.018(2) -0.011(2) 0.020(2) C12 0.038(3) 0.049(3) 0.023(3) -0.020(2) -0.008(2) 0.017(2) C22 0.033(3) 0.049(3) 0.042(3) -0.025(3) -0.005(2) 0.008(2) C44 0.048(3) 0.041(3) 0.029(3) -0.011(2) -0.017(2) 0.007(3) C33 0.037(3) 0.039(3) 0.026(3) -0.020(2) -0.007(2) 0.015(2) C8 0.034(3) 0.053(4) 0.035(3) -0.025(3) -0.003(2) 0.013(2) C20 0.042(3) 0.044(3) 0.024(3) -0.019(2) -0.015(2) 0.014(2) C39 0.043(3) 0.033(3) 0.021(2) -0.014(2) -0.003(2) 0.010(2) C9 0.037(3) 0.048(3) 0.030(3) -0.019(3) -0.009(2) 0.008(2) C1 0.034(3) 0.066(4) 0.035(3) -0.030(3) -0.004(2) 0.007(3) C38 0.050(3) 0.050(3) 0.026(3) -0.025(3) -0.019(2) 0.025(3) C37 0.049(3) 0.052(4) 0.035(3) -0.025(3) -0.022(3) 0.030(3) C36 0.040(3) 0.035(3) 0.028(3) -0.015(2) -0.005(2) 0.015(2) C35 0.048(3) 0.038(3) 0.018(2) -0.013(2) -0.011(2) 0.017(2) C25 0.073(4) 0.045(4) 0.034(3) -0.026(3) 0.002(3) -0.003(3) C26 0.077(4) 0.046(4) 0.034(3) -0.026(3) 0.002(3) -0.008(3) C5 0.043(3) 0.051(4) 0.035(3) -0.022(3) -0.016(2) 0.016(3) C49 0.050(3) 0.053(4) 0.039(3) -0.022(3) -0.017(3) 0.013(3) C50 0.043(3) 0.050(4) 0.057(4) -0.034(3) -0.021(3) 0.015(3) C51 0.051(7) 0.030(7) 0.129(15) -0.011(8) -0.046(9) -0.018(6) C52 0.068(10) 0.110(16) 0.17(2) -0.106(17) -0.035(12) -0.015(10) O1W 0.067(3) 0.069(3) 0.059(3) -0.039(3) -0.035(3) 0.030(3) O2W 0.043(3) 0.227(8) 0.038(3) -0.053(4) -0.017(2) 0.012(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O5 Eu1 Eu1 72.48(8) . 2_557 ? O5 Eu1 O11 77.67(12) . 1_456 ? O5 Eu1 C41 79.80(14) . 1_456 ? O5 Eu1 C32 27.07(14) . . ? O11 Eu1 Eu1 32.87(8) 2_656 2_557 ? O11 Eu1 Eu1 31.09(8) 1_456 2_557 ? O11 Eu1 O5 72.57(12) 2_656 . ? O11 Eu1 O11 63.96(13) 2_656 1_456 ? O11 Eu1 O14 72.51(13) 2_656 . ? O11 Eu1 C41 89.35(14) 2_656 1_456 ? O11 Eu1 C41 25.84(13) 1_456 1_456 ? O11 Eu1 C32 70.87(14) 2_656 . ? O11 Eu1 C32 100.82(14) 1_456 . ? O14 Eu1 Eu1 70.01(9) . 2_557 ? O14 Eu1 O5 141.92(13) . . ? O14 Eu1 O11 73.75(12) . 1_456 ? O14 Eu1 C41 85.09(14) . 1_456 ? O14 Eu1 C32 141.19(15) . . ? O6 Eu1 Eu1 100.15(11) . 2_557 ? O6 Eu1 O5 53.15(12) . . ? O6 Eu1 O11 123.13(13) . 1_456 ? O6 Eu1 O11 74.47(14) . 2_656 ? O6 Eu1 O14 128.45(14) . . ? O6 Eu1 O12 130.50(15) . 1_456 ? O6 Eu1 C41 132.79(15) . 1_456 ? O6 Eu1 O13 74.33(16) . . ? O6 Eu1 C32 26.09(14) . . ? O12 Eu1 Eu1 81.78(10) 1_456 2_557 ? O12 Eu1 O5 81.77(15) 1_456 . ? O12 Eu1 O11 51.41(12) 1_456 1_456 ? O12 Eu1 O11 113.99(13) 1_456 2_656 ? O12 Eu1 O14 99.01(15) 1_456 . ? O12 Eu1 C41 25.62(14) 1_456 1_456 ? O12 Eu1 O13 74.61(15) 1_456 . ? O12 Eu1 C32 107.15(17) 1_456 . ? C41 Eu1 Eu1 56.63(11) 1_456 2_557 ? O13 Eu1 Eu1 141.44(13) . 2_557 ? O13 Eu1 O5 74.29(16) . . ? O13 Eu1 O11 121.76(14) . 1_456 ? O13 Eu1 O11 143.84(17) . 2_656 ? O13 Eu1 O14 142.99(17) . . ? O13 Eu1 C41 98.69(15) . 1_456 ? O13 Eu1 C32 73.06(17) . . ? C32 Eu1 Eu1 85.70(11) . 2_557 ? C32 Eu1 C41 106.75(16) . 1_456 ? O15 Eu1 Eu1 130.62(17) . 2_557 ? O15 Eu1 O5 141.57(16) . . ? O15 Eu1 O11 144.75(17) . 2_656 ? O15 Eu1 O11 107.50(19) . 1_456 ? O15 Eu1 O14 72.31(18) . . ? O15 Eu1 O6 128.4(2) . . ? O15 Eu1 O12 73.8(2) . 1_456 ? O15 Eu1 C41 89.7(2) . 1_456 ? O15 Eu1 O13 70.9(2) . . ? O15 Eu1 C32 142.2(2) . . ? N1 Co1 N6 100.07(18) . . ? N1 Co1 N5 97.16(18) . . ? N1 Co1 N2 81.60(18) . . ? N1 Co1 N3 81.49(18) . . ? N4 Co1 N6 81.42(18) . . ? N4 Co1 N1 178.4(2) . . ? N4 Co1 N5 81.34(18) . . ? N4 Co1 N2 98.96(18) . . ? N4 Co1 N3 97.94(18) . . ? N5 Co1 N6 162.77(17) . . ? N5 Co1 N3 92.22(18) . . ? N2 Co1 N6 93.15(18) . . ? N2 Co1 N5 89.69(17) . . ? N2 Co1 N3 163.09(18) . . ? N3 Co1 N6 89.99(18) . . ? O15 S1 C51 102.0(6) . . ? O15 S1 C52 115.0(6) . . ? C51 S1 C52 102.4(9) . . ? C32 O5 Eu1 91.5(3) . . ? Eu1 O11 Eu1 116.04(13) 2_656 1_654 ? C41 O11 Eu1 91.5(3) . 1_654 ? C41 O11 Eu1 150.3(4) . 2_656 ? Eu1 O14 H14A 110.1 . . ? Eu1 O14 H14B 110.2 . . ? H14A O14 H14B 103.8 . . ? C32 O6 Eu1 94.9(3) . . ? C13 N6 Co1 116.0(3) . . ? C13 N6 C33 118.6(4) . . ? C33 N6 Co1 125.0(3) . . ? C3 N1 Co1 119.0(3) . . ? C3 N1 C4 122.9(4) . . ? C4 N1 Co1 118.1(4) . . ? C10 N4 Co1 118.6(3) . . ? C11 N4 Co1 118.5(4) . . ? C11 N4 C10 122.8(4) . . ? C42 N5 Co1 122.4(3) . . ? C14 N5 Co1 116.8(4) . . ? C14 N5 C42 120.3(4) . . ? C24 N2 Co1 123.1(3) . . ? C7 N2 Co1 116.1(3) . . ? C7 N2 C24 120.7(4) . . ? C41 O12 Eu1 97.6(3) . 1_654 ? C15 N3 Co1 122.3(3) . . ? C6 N3 Co1 116.7(3) . . ? C6 N3 C15 120.4(4) . . ? C30 C31 H31 119.3 . . ? C30 C31 C32 121.4(6) . . ? C32 C31 H31 119.3 . . ? O11 C41 Eu1 62.7(3) . 1_654 ? O11 C41 C40 119.5(5) . . ? O12 C41 Eu1 56.8(3) . 1_654 ? O12 C41 O11 119.3(5) . . ? O12 C41 C40 121.2(5) . . ? C40 C41 Eu1 173.8(4) . 1_654 ? C46 C47 H47 119.8 . . ? C46 C47 C42 120.4(5) . . ? C42 C47 H47 119.8 . . ? Eu1 O13 H13A 112.2 . . ? Eu1 O13 H13B 112.6 . . ? H13A O13 H13B 101.4 . . ? N4 C10 C13 111.4(4) . . ? N4 C10 C9 119.6(5) . . ? C9 C10 C13 128.9(5) . . ? O4 C13 N6 129.0(5) . . ? O4 C13 C10 118.8(5) . . ? N6 C13 C10 112.2(5) . . ? C46 C45 C48 119.4(5) . . ? C44 C45 C48 123.7(5) . . ? C44 C45 C46 116.8(5) . . ? C29 C24 N2 121.6(5) . . ? C29 C24 C25 119.4(5) . . ? C25 C24 N2 118.9(5) . . ? N4 C11 C14 113.1(4) . . ? N4 C11 C12 119.7(5) . . ? C12 C11 C14 127.2(5) . . ? C45 C48 H48 117.3 . . ? C49 C48 C45 125.4(6) . . ? C49 C48 H48 117.3 . . ? C31 C30 H30 115.9 . . ? C31 C30 C27 128.3(6) . . ? C27 C30 H30 115.9 . . ? O7 C23 O8 123.3(5) . . ? O7 C23 C22 124.2(5) . . ? O8 C23 C22 112.5(5) . . ? C47 C46 C45 121.5(5) . . ? C47 C46 H46 119.3 . . ? C45 C46 H46 119.3 . . ? C47 C42 N5 120.9(4) . . ? C47 C42 C43 119.7(5) . . ? C43 C42 N5 119.1(5) . . ? C3 C2 H2 120.5 . . ? C1 C2 H2 120.5 . . ? C1 C2 C3 119.0(5) . . ? O3 C14 N5 127.5(5) . . ? O3 C14 C11 122.3(4) . . ? N5 C14 C11 110.2(4) . . ? N1 C3 C2 119.7(5) . . ? N1 C3 C6 112.5(4) . . ? C2 C3 C6 127.8(5) . . ? O5 C32 Eu1 61.4(3) . . ? O5 C32 C31 118.4(5) . . ? O6 C32 Eu1 59.0(3) . . ? O6 C32 O5 120.4(5) . . ? O6 C32 C31 121.2(5) . . ? C31 C32 Eu1 179.0(4) . . ? C18 C21 H21 117.6 . . ? C22 C21 H21 117.6 . . ? C22 C21 C18 124.9(5) . . ? C16 C15 N3 119.1(5) . . ? C20 C15 N3 121.4(5) . . ? C20 C15 C16 119.2(5) . . ? C24 C29 H29 119.6 . . ? C28 C29 C24 120.9(5) . . ? C28 C29 H29 119.6 . . ? C29 C28 H28 119.8 . . ? C29 C28 C27 120.5(5) . . ? C27 C28 H28 119.8 . . ? O1 C7 N2 126.8(5) . . ? O1 C7 C4 121.5(5) . . ? N2 C7 C4 111.7(4) . . ? O2 C6 N3 128.4(5) . . ? O2 C6 C3 121.4(5) . . ? N3 C6 C3 110.1(4) . . ? C17 C18 C21 122.1(5) . . ? C17 C18 C19 119.1(5) . . ? C19 C18 C21 118.8(5) . . ? N1 C4 C7 112.3(4) . . ? N1 C4 C5 119.2(5) . . ? C5 C4 C7 128.5(5) . . ? C33 C34 H34 119.9 . . ? C35 C34 H34 119.9 . . ? C35 C34 C33 120.2(5) . . ? C15 C16 H16 119.9 . . ? C17 C16 C15 120.2(5) . . ? C17 C16 H16 119.9 . . ? C42 C43 H43 120.7 . . ? C44 C43 C42 118.5(5) . . ? C44 C43 H43 120.7 . . ? C18 C17 H17 119.7 . . ? C16 C17 C18 120.7(5) . . ? C16 C17 H17 119.7 . . ? C28 C27 C30 122.8(5) . . ? C28 C27 C26 117.9(5) . . ? C26 C27 C30 119.2(5) . . ? S1 O15 Eu1 140.9(4) . . ? C41 C40 H40 119.9 . . ? C39 C40 C41 120.3(5) . . ? C39 C40 H40 119.9 . . ? C18 C19 H19 120.0 . . ? C20 C19 C18 119.9(5) . . ? C20 C19 H19 120.0 . . ? C11 C12 H12 120.9 . . ? C8 C12 C11 118.3(5) . . ? C8 C12 H12 120.9 . . ? C23 C22 H22 118.3 . . ? C21 C22 C23 123.4(5) . . ? C21 C22 H22 118.3 . . ? C45 C44 H44 118.4 . . ? C43 C44 C45 123.2(5) . . ? C43 C44 H44 118.4 . . ? C34 C33 N6 120.5(4) . . ? C38 C33 N6 120.8(4) . . ? C38 C33 C34 118.8(4) . . ? C12 C8 H8 119.6 . . ? C12 C8 C9 120.7(5) . . ? C9 C8 H8 119.6 . . ? C15 C20 C19 120.9(5) . . ? C15 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C40 C39 H39 115.3 . . ? C40 C39 C36 129.5(5) . . ? C36 C39 H39 115.3 . . ? C10 C9 C8 118.9(5) . . ? C10 C9 H9 120.6 . . ? C8 C9 H9 120.6 . . ? C2 C1 H1 119.9 . . ? C2 C1 C5 120.3(5) . . ? C5 C1 H1 119.9 . . ? C33 C38 H38 119.3 . . ? C37 C38 C33 121.5(5) . . ? C37 C38 H38 119.3 . . ? C38 C37 H37 119.9 . . ? C38 C37 C36 120.3(5) . . ? C36 C37 H37 119.9 . . ? C37 C36 C39 123.9(5) . . ? C37 C36 C35 117.8(4) . . ? C35 C36 C39 118.3(5) . . ? C34 C35 C36 121.4(5) . . ? C34 C35 H35 119.3 . . ? C36 C35 H35 119.3 . . ? C24 C25 H25 120.1 . . ? C26 C25 C24 119.8(5) . . ? C26 C25 H25 120.1 . . ? C27 C26 H26 119.2 . . ? C25 C26 C27 121.5(6) . . ? C25 C26 H26 119.2 . . ? C4 C5 C1 119.0(5) . . ? C4 C5 H5 120.5 . . ? C1 C5 H5 120.5 . . ? C48 C49 H49 118.9 . . ? C48 C49 C50 122.1(6) . . ? C50 C49 H49 118.9 . . ? O10 C50 O9 123.6(6) . . ? O10 C50 C49 124.2(6) . . ? O9 C50 C49 112.2(6) . . ? S1 C51 H51A 109.5 . . ? S1 C51 H51B 109.5 . . ? S1 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? S1 C52 H52A 109.5 . . ? S1 C52 H52B 109.5 . . ? S1 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? H1WA O1W H1WB 104.6 . . ? 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 Eu1 Eu1 4.2564(6) 2_557 ? Eu1 O5 2.477(4) . ? Eu1 O11 2.446(4) 2_656 ? Eu1 O11 2.571(4) 1_456 ? Eu1 O14 2.457(4) . ? Eu1 O6 2.426(4) . ? Eu1 O12 2.442(4) 1_456 ? Eu1 C41 2.893(5) 1_456 ? Eu1 O13 2.446(4) . ? Eu1 C32 2.819(6) . ? Eu1 O15 2.413(5) . ? Co1 N6 1.960(4) . ? Co1 N1 1.859(4) . ? Co1 N4 1.854(4) . ? Co1 N5 1.949(4) . ? Co1 N2 1.947(4) . ? Co1 N3 1.956(4) . ? O7 C23 1.210(6) . ? S1 O15 1.587(7) . ? S1 C51 1.800(13) . ? S1 C52 2.006(19) . ? O5 C32 1.283(6) . ? O11 C41 1.262(6) . ? O3 C14 1.242(6) . ? O4 C13 1.264(7) . ? O2 C6 1.233(6) . ? O14 H14A 0.8656 . ? O14 H14B 0.8653 . ? O8 C23 1.325(6) . ? O6 C32 1.245(7) . ? O1 C7 1.251(6) . ? O10 C50 1.229(8) . ? N6 C13 1.310(7) . ? N6 C33 1.436(6) . ? N1 C3 1.328(6) . ? N1 C4 1.345(6) . ? N4 C10 1.347(7) . ? N4 C11 1.333(6) . ? N5 C42 1.420(7) . ? N5 C14 1.335(6) . ? N2 C24 1.430(7) . ? N2 C7 1.329(6) . ? O9 C50 1.307(7) . ? O12 C41 1.262(7) . ? N3 C15 1.426(6) . ? N3 C6 1.333(7) . ? C31 H31 0.9300 . ? C31 C30 1.298(8) . ? C31 C32 1.494(8) . ? C41 C40 1.475(7) . ? C47 H47 0.9300 . ? C47 C46 1.376(8) . ? C47 C42 1.389(7) . ? O13 H13A 0.9192 . ? O13 H13B 0.9206 . ? C10 C13 1.501(7) . ? C10 C9 1.374(7) . ? C45 C48 1.449(8) . ? C45 C46 1.410(7) . ? C45 C44 1.393(8) . ? C24 C29 1.385(7) . ? C24 C25 1.404(8) . ? C11 C14 1.495(7) . ? C11 C12 1.392(7) . ? C48 H48 0.9300 . ? C48 C49 1.333(8) . ? C30 H30 0.9300 . ? C30 C27 1.468(8) . ? C23 C22 1.468(7) . ? C46 H46 0.9300 . ? C42 C43 1.411(7) . ? C2 H2 0.9300 . ? C2 C3 1.378(7) . ? C2 C1 1.364(8) . ? C3 C6 1.522(7) . ? C21 H21 0.9300 . ? C21 C18 1.466(7) . ? C21 C22 1.332(8) . ? C15 C16 1.413(7) . ? C15 C20 1.377(7) . ? C29 H29 0.9300 . ? C29 C28 1.379(7) . ? C28 H28 0.9300 . ? C28 C27 1.398(8) . ? C7 C4 1.487(8) . ? C18 C17 1.391(7) . ? C18 C19 1.409(7) . ? C4 C5 1.367(7) . ? C34 H34 0.9300 . ? C34 C33 1.388(7) . ? C34 C35 1.380(7) . ? C16 H16 0.9300 . ? C16 C17 1.382(7) . ? C43 H43 0.9300 . ? C43 C44 1.378(8) . ? C17 H17 0.9300 . ? C27 C26 1.414(8) . ? C40 H40 0.9300 . ? C40 C39 1.325(7) . ? C19 H19 0.9300 . ? C19 C20 1.392(7) . ? C12 H12 0.9300 . ? C12 C8 1.382(8) . ? C22 H22 0.9300 . ? C44 H44 0.9300 . ? C33 C38 1.386(7) . ? C8 H8 0.9300 . ? C8 C9 1.383(7) . ? C20 H20 0.9300 . ? C39 H39 0.9300 . ? C39 C36 1.450(7) . ? C9 H9 0.9300 . ? C1 H1 0.9300 . ? C1 C5 1.391(8) . ? C38 H38 0.9300 . ? C38 C37 1.382(7) . ? C37 H37 0.9300 . ? C37 C36 1.398(7) . ? C36 C35 1.403(7) . ? C35 H35 0.9300 . ? C25 H25 0.9300 . ? C25 C26 1.362(9) . ? C26 H26 0.9300 . ? C5 H5 0.9300 . ? C49 H49 0.9300 . ? C49 C50 1.467(9) . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? O1W H1WA 0.8497 . ? O1W H1WB 0.8489 . ? O2W H2W 0.8498 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Eu1 O5 C32 O6 2.6(5) . . . . ? Eu1 O5 C32 C31 -178.9(4) . . . . ? Eu1 O11 C41 Eu1 158.7(7) 2_656 . . 1_654 ? Eu1 O11 C41 O12 153.9(5) 2_656 . . . ? Eu1 O11 C41 O12 -4.8(6) 1_654 . . . ? Eu1 O11 C41 C40 -27.9(10) 2_656 . . . ? Eu1 O11 C41 C40 173.4(5) 1_654 . . . ? Eu1 O6 C32 O5 -2.7(6) . . . . ? Eu1 O6 C32 C31 178.9(5) . . . . ? Eu1 O12 C41 O11 5.1(6) 1_654 . . . ? Eu1 O12 C41 C40 -173.1(5) 1_654 . . . ? Co1 N6 C13 O4 175.4(4) . . . . ? Co1 N6 C13 C10 -5.1(6) . . . . ? Co1 N6 C33 C34 -115.5(5) . . . . ? Co1 N6 C33 C38 64.1(7) . . . . ? Co1 N1 C3 C2 177.3(4) . . . . ? Co1 N1 C3 C6 -0.5(6) . . . . ? Co1 N1 C4 C7 5.1(6) . . . . ? Co1 N1 C4 C5 -177.3(4) . . . . ? Co1 N4 C10 C13 3.1(6) . . . . ? Co1 N4 C10 C9 -174.9(4) . . . . ? Co1 N4 C11 C14 -1.6(5) . . . . ? Co1 N4 C11 C12 176.4(4) . . . . ? Co1 N5 C42 C47 74.2(6) . . . . ? Co1 N5 C42 C43 -100.1(5) . . . . ? Co1 N5 C14 O3 177.1(4) . . . . ? Co1 N5 C14 C11 -4.5(5) . . . . ? Co1 N2 C24 C29 -93.7(5) . . . . ? Co1 N2 C24 C25 82.8(6) . . . . ? Co1 N2 C7 O1 178.7(4) . . . . ? Co1 N2 C7 C4 -2.6(6) . . . . ? Co1 N3 C15 C16 -101.9(5) . . . . ? Co1 N3 C15 C20 72.3(7) . . . . ? Co1 N3 C6 O2 175.5(5) . . . . ? Co1 N3 C6 C3 -4.8(6) . . . . ? O7 C23 C22 C21 -1.9(10) . . . . ? O11 C41 C40 C39 179.7(5) . . . . ? O8 C23 C22 C21 -179.9(6) . . . . ? O1 C7 C4 N1 177.4(5) . . . . ? O1 C7 C4 C5 0.1(9) . . . . ? N6 Co1 N1 C3 86.8(4) . . . . ? N6 Co1 N1 C4 -96.9(4) . . . . ? N6 Co1 N4 C10 -4.6(4) . . . . ? N6 Co1 N4 C11 179.5(4) . . . . ? N6 C33 C38 C37 -179.1(6) . . . . ? N1 C3 C6 O2 -176.8(5) . . . . ? N1 C3 C6 N3 3.4(7) . . . . ? N1 C4 C5 C1 0.9(8) . . . . ? N4 C10 C13 O4 -179.0(5) . . . . ? N4 C10 C13 N6 1.5(7) . . . . ? N4 C10 C9 C8 -1.7(8) . . . . ? N4 C11 C14 O3 -177.7(4) . . . . ? N4 C11 C14 N5 3.9(6) . . . . ? N4 C11 C12 C8 -1.2(8) . . . . ? N5 Co1 N1 C3 -92.8(4) . . . . ? N5 Co1 N1 C4 83.4(4) . . . . ? N5 Co1 N4 C10 175.2(4) . . . . ? N5 Co1 N4 C11 -0.6(4) . . . . ? N5 C42 C43 C44 173.3(5) . . . . ? N2 Co1 N1 C3 178.6(4) . . . . ? N2 Co1 N1 C4 -5.2(4) . . . . ? N2 Co1 N4 C10 -96.5(4) . . . . ? N2 Co1 N4 C11 87.7(4) . . . . ? N2 C24 C29 C28 176.2(5) . . . . ? N2 C24 C25 C26 -177.0(6) . . . . ? N2 C7 C4 N1 -1.5(6) . . . . ? N2 C7 C4 C5 -178.7(5) . . . . ? O12 C41 C40 C39 -2.1(9) . . . . ? N3 Co1 N1 C3 -1.6(4) . . . . ? N3 Co1 N1 C4 174.6(4) . . . . ? N3 Co1 N4 C10 84.2(4) . . . . ? N3 Co1 N4 C11 -91.7(4) . . . . ? N3 C15 C16 C17 173.7(5) . . . . ? N3 C15 C20 C19 -173.1(5) . . . . ? C31 C30 C27 C28 6.6(10) . . . . ? C31 C30 C27 C26 -171.8(7) . . . . ? C41 C40 C39 C36 179.1(5) . . . . ? C47 C42 C43 C44 -1.0(8) . . . . ? C10 N4 C11 C14 -177.3(4) . . . . ? C10 N4 C11 C12 0.7(7) . . . . ? C13 N6 C33 C34 56.4(7) . . . . ? C13 N6 C33 C38 -124.0(6) . . . . ? C13 C10 C9 C8 -179.3(5) . . . . ? C45 C48 C49 C50 -176.5(5) . . . . ? C24 N2 C7 O1 -4.3(8) . . . . ? C24 N2 C7 C4 174.4(4) . . . . ? C24 C29 C28 C27 -0.3(8) . . . . ? C24 C25 C26 C27 1.5(11) . . . . ? C11 N4 C10 C13 178.8(4) . . . . ? C11 N4 C10 C9 0.8(8) . . . . ? C11 C12 C8 C9 0.3(8) . . . . ? C48 C45 C46 C47 -176.7(5) . . . . ? C48 C45 C44 C43 176.5(5) . . . . ? C48 C49 C50 O10 -1.8(10) . . . . ? C48 C49 C50 O9 179.2(5) . . . . ? C30 C31 C32 O5 -169.1(6) . . . . ? C30 C31 C32 O6 9.3(9) . . . . ? C30 C27 C26 C25 176.5(6) . . . . ? C46 C47 C42 N5 -173.2(5) . . . . ? C46 C47 C42 C43 1.0(8) . . . . ? C46 C45 C48 C49 171.3(5) . . . . ? C46 C45 C44 C43 -0.8(8) . . . . ? C42 N5 C14 O3 5.6(8) . . . . ? C42 N5 C14 C11 -176.0(4) . . . . ? C42 C47 C46 C45 -0.9(8) . . . . ? C42 C43 C44 C45 0.9(9) . . . . ? C2 C3 C6 O2 5.6(9) . . . . ? C2 C3 C6 N3 -174.1(5) . . . . ? C2 C1 C5 C4 -0.7(9) . . . . ? C14 N5 C42 C47 -114.8(6) . . . . ? C14 N5 C42 C43 70.9(6) . . . . ? C14 C11 C12 C8 176.5(5) . . . . ? C3 N1 C4 C7 -178.8(5) . . . . ? C3 N1 C4 C5 -1.2(8) . . . . ? C3 C2 C1 C5 0.7(9) . . . . ? C32 C31 C30 C27 173.7(6) . . . . ? C21 C18 C17 C16 179.8(5) . . . . ? C21 C18 C19 C20 -179.4(5) . . . . ? C15 N3 C6 O2 4.1(9) . . . . ? C15 N3 C6 C3 -176.2(5) . . . . ? C15 C16 C17 C18 -0.7(9) . . . . ? C29 C24 C25 C26 -0.4(9) . . . . ? C29 C28 C27 C30 -177.0(5) . . . . ? C29 C28 C27 C26 1.4(9) . . . . ? C28 C27 C26 C25 -2.0(10) . . . . ? C7 N2 C24 C29 89.5(6) . . . . ? C7 N2 C24 C25 -93.9(6) . . . . ? C7 C4 C5 C1 178.0(5) . . . . ? C6 N3 C15 C16 69.0(7) . . . . ? C6 N3 C15 C20 -116.8(6) . . . . ? C18 C21 C22 C23 177.9(5) . . . . ? C18 C19 C20 C15 -0.3(9) . . . . ? C4 N1 C3 C2 1.2(8) . . . . ? C4 N1 C3 C6 -176.5(5) . . . . ? C34 C33 C38 C37 0.5(9) . . . . ? C16 C15 C20 C19 1.1(8) . . . . ? C17 C18 C19 C20 -1.0(8) . . . . ? C40 C39 C36 C37 -7.8(10) . . . . ? C40 C39 C36 C35 174.0(6) . . . . ? C19 C18 C17 C16 1.5(8) . . . . ? C12 C11 C14 O3 4.5(8) . . . . ? C12 C11 C14 N5 -173.9(5) . . . . ? C12 C8 C9 C10 1.1(9) . . . . ? C22 C21 C18 C17 -12.0(9) . . . . ? C22 C21 C18 C19 166.4(6) . . . . ? C44 C45 C48 C49 -6.0(9) . . . . ? C44 C45 C46 C47 0.7(8) . . . . ? C33 N6 C13 O4 2.8(8) . . . . ? C33 N6 C13 C10 -177.7(4) . . . . ? C33 C34 C35 C36 -0.5(9) . . . . ? C33 C38 C37 C36 -0.2(10) . . . . ? C20 C15 C16 C17 -0.6(8) . . . . ? C39 C36 C35 C34 179.2(5) . . . . ? C9 C10 C13 O4 -1.2(9) . . . . ? C9 C10 C13 N6 179.3(5) . . . . ? C1 C2 C3 N1 -1.0(8) . . . . ? C1 C2 C3 C6 176.4(5) . . . . ? C38 C37 C36 C39 -178.8(6) . . . . ? C38 C37 C36 C35 -0.5(9) . . . . ? C37 C36 C35 C34 0.8(9) . . . . ? C35 C34 C33 N6 179.4(5) . . . . ? C35 C34 C33 C38 -0.2(9) . . . . ? C25 C24 C29 C28 -0.3(8) . . . . ? C51 S1 O15 Eu1 -100.3(7) . . . . ? C52 S1 O15 Eu1 9.7(9) . . . . ? 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 0.112 0.000 0.500 1024.9 267.0 '6 DMF'