#------------------------------------------------------------------------------ #$Date: 2022-02-04 21:29:53 +0200 (Fri, 04 Feb 2022) $ #$Revision: 272643 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708924.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_7708924 loop_ _publ_author_name 'Gu, Qi' 'Wang, Wenqian' 'Lu, Hao' 'Chen, Xi' 'Wang, Shuaihua' 'Wu, Shaofan' _publ_section_title ; Isotypic lanthanide-organic frameworks and scintillating films with colour-tunable X-ray radioluminescence for imaging applications. ; _journal_issue 1 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 257 _journal_page_last 263 _journal_paper_doi 10.1039/d1dt03059k _journal_volume 51 _journal_year 2021 _chemical_formula_moiety 'C42 H27 Eu N6 O6, H2 O' _chemical_formula_sum 'C42 H29 Eu N6 O7' _chemical_formula_weight 881.67 _chemical_name_common '[Eu(bmb)3]H2O' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2021-06-05 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-09-07 deposited with the CCDC. 2021-11-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.622(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.6275(11) _cell_length_b 22.0660(10) _cell_length_c 9.6033(4) _cell_measurement_reflns_used 23360 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 56.4280 _cell_measurement_theta_min 2.7790 _cell_volume 3723.2(3) _computing_cell_refinement 'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 21.00 107.00 0.50 0.12 -- 63.75-125.00 -90.00 172 2 \w 20.00 111.00 0.50 0.12 -- 63.75-125.00 60.00 182 3 \w 24.00 92.00 0.50 0.12 -- 63.75 -89.00 35.00 136 4 \w -8.00 43.00 0.50 0.12 -- 63.75 -38.00-150.00 102 5 \w 48.00 125.00 0.50 0.12 -- 63.75 57.00-180.00 154 6 \w 83.00 118.00 0.50 0.12 -- 63.75 89.00 150.00 70 7 \w -133.00-107.00 0.50 0.12 -- -66.87 -89.00 35.00 52 8 \w -137.00 -88.00 0.50 0.12 -- -66.87 -99.00 -60.00 98 9 \w -31.00 -4.00 0.50 0.05 -- -1.56 -89.00 35.00 54 10 \w 3.00 28.00 0.50 0.05 -- -1.56 -89.00 35.00 50 11 \w -26.00 9.00 0.50 0.12 -- -66.87 19.00 60.00 70 12 \w -50.00 -9.00 0.50 0.12 -- -66.87 57.00 90.00 82 13 \w -66.00 5.00 0.50 0.12 -- -66.87 77.00 -30.00 142 14 \w 12.00 70.00 0.50 0.05 -- -1.56 77.00-180.00 116 15 \w -22.00 4.00 0.50 0.12 -- -66.87 57.00-120.00 52 16 \w 34.00 63.00 0.50 0.05 -- -1.56 38.00 -60.00 58 17 \w -26.00 9.00 0.50 0.12 -- -66.87 19.00 -30.00 70 18 \w -65.00 -2.00 0.50 0.12 -- -66.87 57.00 -30.00 126 19 \w -26.00 -1.00 0.50 0.12 -- -66.87 19.00 90.00 50 20 \w -18.00 8.00 0.50 0.12 -- -66.87 19.00 120.00 52 21 \w -52.00 6.00 0.50 0.12 -- -66.87 57.00 150.00 116 22 \w -65.00 4.00 0.50 0.12 -- -66.87 57.00 120.00 138 23 \w -33.00 -7.00 0.50 0.12 -- -66.87 89.00 150.00 52 24 \w -80.00 -54.00 0.50 0.12 -- -66.87 89.00 150.00 52 25 \w -110.00 -24.00 0.50 0.12 -- -66.87 125.00 150.00 172 26 \w -31.00 18.00 0.50 0.05 -- -1.56 89.00 150.00 98 27 \w -82.00 -33.00 0.50 0.12 -- -66.87 125.00-120.00 98 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'ROD, Synergy Custom system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0757515000 _diffrn_orient_matrix_UB_12 0.0037592000 _diffrn_orient_matrix_UB_13 0.0025084000 _diffrn_orient_matrix_UB_21 -0.0011395000 _diffrn_orient_matrix_UB_22 -0.0550672000 _diffrn_orient_matrix_UB_23 0.0585643000 _diffrn_orient_matrix_UB_31 0.0087912000 _diffrn_orient_matrix_UB_32 0.0252623000 _diffrn_orient_matrix_UB_33 0.1269100000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 1.3405 _diffrn_reflns_av_R_equivalents 0.0528 _diffrn_reflns_av_unetI/netI 0.0331 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 47746 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 53.543 _diffrn_reflns_theta_max 56.496 _diffrn_reflns_theta_min 2.186 _diffrn_source 'micro-focus metaljet' _exptl_absorpt_coefficient_mu 9.114 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.40360 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.573 _exptl_crystal_description block _exptl_crystal_F_000 1768 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O' _refine_diff_density_max 0.906 _refine_diff_density_min -0.783 _refine_diff_density_rms 0.087 _refine_ls_extinction_coef 0.00040(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/1 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 512 _refine_ls_number_reflns 7387 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.071 _refine_ls_R_factor_all 0.0437 _refine_ls_R_factor_gt 0.0334 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+1.4737P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0806 _refine_ls_wR_factor_ref 0.0883 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6094 _reflns_number_total 7387 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03059k2.cif _cod_data_source_block LnOF-2 _cod_depositor_comments 'Adding full bibliography for 7708923--7708924.cif.' _cod_database_code 7708924 _shelx_shelxl_version_number 2018/1 _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. ; _diffrn_oxdiff_digest_frames ; 018a5b2230250feb1a16405777227e68b500039e8ba ; _diffrn_oxdiff_digest_hkl ; 0180f28bd440e492b95c893ed72aea9852a6dc ; _reflns_odcompleteness_completeness 99.99 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 53.78 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All O(H,H) groups 2. Restrained distances O56-H56A = O56-H56B 0.85 with sigma of 0.02 H56A-H56B 1.34 with sigma of 0.04 3.a Aromatic/amide H refined with riding coordinates: C37(H37), C27(H27), C31(H31), C15(H15), C40(H40), C44(H44), C36(H36), C42(H42), C29(H29), C11(H11), C35(H35), C28(H28), C34(H34), C41(H41), C46(H46), C8(H8), C7(H7), C6(H6), C49(H49), C2(H2), C13(H13), C5(H5), C12(H12), C55(H55), C51(H51), C52(H52), C50(H50) ; _shelx_res_file ; TITL wwq-171_a.res in P2(1)/c wwq-171.res created by SHELXL-2018/1 at 11:15:03 on 05-Jun-2021 REM Old TITL wwq-171 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.124, Rweak 0.046, Alpha 0.042, Orientation as input REM Formula found by SHELXT: C42 H29 Eu N6 O7 CELL 1.3405 17.6275 22.066 9.6033 90 94.622 90 ZERR 4 0.0011 0.001 0.0004 0 0.005 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Eu N O DISP C 0.0147 0.007 57.608 DISP H -0 0 0.6481 DISP N 0.0253 0.0135 110.2408 DISP O 0.0412 0.025 193.4765 UNIT 168 116 4 24 28 DFIX 0.85 O56 H56a O56 H56b DANG 1.34 H56a H56b L.S. 30 PLAN 5 CONF MORE -1 BOND $H fmap 2 acta OMIT -17 2 4 OMIT -16 2 4 OMIT -18 2 4 OMIT -17 0 4 OMIT 14 0 8 OMIT -9 7 10 OMIT -12 4 10 OMIT -10 7 10 OMIT -10 5 10 OMIT -11 4 10 OMIT -5 8 10 OMIT 14 2 8 OMIT -11 5 10 OMIT -11 6 10 OMIT -2 9 10 OMIT -18 0 4 OMIT 13 1 8 OMIT -1 10 10 REM REM REM WGHT 0.049700 1.473700 EXTI 0.000403 FVAR 3.16153 EU16 3 0.449120 0.761481 0.531640 11.00000 0.04613 0.03003 = 0.02417 -0.00020 0.00626 -0.00196 O22 5 0.537373 0.791272 0.385199 11.00000 0.05423 0.05867 = 0.04011 0.00045 0.01693 -0.00732 O20 5 0.550928 0.791223 0.158461 11.00000 0.04848 0.06908 = 0.03720 0.00749 -0.00255 -0.01743 O19 5 0.330133 0.740222 0.892424 11.00000 0.05151 0.05382 = 0.03350 -0.00486 -0.00302 -0.00147 O17 5 0.367901 0.724426 0.682164 11.00000 0.05048 0.06623 = 0.03393 0.00582 0.00643 -0.01700 O25 5 0.460685 0.669627 0.420073 11.00000 0.07270 0.03656 = 0.04873 -0.00776 -0.00017 0.00848 O23 5 0.496543 0.671030 0.203454 11.00000 0.09913 0.03845 = 0.03837 0.00397 -0.00411 0.01575 N39 4 0.591609 0.369955 0.034720 11.00000 0.06277 0.03468 = 0.04452 -0.00132 0.01220 0.00031 N32 4 0.598265 0.456655 0.153921 11.00000 0.06320 0.02888 = 0.04598 -0.00385 0.00723 0.00323 C21 1 0.577086 0.795301 0.282536 11.00000 0.04559 0.03430 = 0.03931 0.00484 0.00596 -0.00311 C26 1 0.537764 0.590018 0.349468 11.00000 0.05702 0.02866 = 0.03154 -0.00004 -0.00199 0.00084 C10 1 0.248754 0.684961 0.731634 11.00000 0.04818 0.05372 = 0.03540 0.00215 0.00755 -0.00474 C38 1 0.633714 0.411764 -0.035540 11.00000 0.04872 0.03872 = 0.04328 0.00328 -0.00103 0.00721 N1 4 0.138967 0.626205 0.415547 11.00000 0.06452 0.07706 = 0.05053 0.00479 -0.00992 -0.02103 C37 1 0.670675 0.405045 -0.157951 11.00000 0.05700 0.05111 = 0.04916 0.00053 0.00672 0.00884 AFIX 43 H37 2 0.668859 0.368757 -0.207361 11.00000 -1.20000 AFIX 0 C33 1 0.637706 0.466272 0.036801 11.00000 0.05353 0.03506 = 0.04496 0.00263 0.00262 0.00000 C43 1 0.660343 0.805987 0.311677 11.00000 0.04627 0.03596 = 0.04454 -0.00576 0.00119 -0.00287 C18 1 0.320003 0.719335 0.771298 11.00000 0.04539 0.03824 = 0.03136 0.00444 -0.00188 -0.00010 C27 1 0.560232 0.572621 0.484989 11.00000 0.06864 0.03829 = 0.03782 -0.00308 -0.00159 0.00354 AFIX 43 H27 2 0.551139 0.597944 0.559247 11.00000 -1.20000 AFIX 0 C31 1 0.552094 0.552356 0.239379 11.00000 0.06251 0.03173 = 0.03352 0.00125 -0.00449 0.00606 AFIX 43 H31 2 0.538041 0.564042 0.147879 11.00000 -1.20000 AFIX 0 C15 1 0.228161 0.671165 0.592968 11.00000 0.04465 0.06057 = 0.04304 0.00344 0.00361 -0.00840 AFIX 43 H15 2 0.258741 0.683485 0.523690 11.00000 -1.20000 AFIX 0 C40 1 0.573038 0.398857 0.146462 11.00000 0.05952 0.03120 = 0.04905 -0.00025 0.01213 0.00332 AFIX 43 H40 2 0.545178 0.381233 0.214038 11.00000 -1.20000 AFIX 0 C24 1 0.495796 0.648108 0.321923 11.00000 0.05957 0.03240 = 0.03782 -0.00500 -0.00725 0.00068 C44 1 0.707143 0.810656 0.201961 11.00000 0.04787 0.04729 = 0.06056 -0.01006 0.01086 -0.00726 AFIX 43 H44 2 0.686617 0.807909 0.109885 11.00000 -1.20000 AFIX 0 C30 1 0.587452 0.497249 0.266539 11.00000 0.05887 0.02908 = 0.04441 -0.00248 0.00307 0.00144 C9 1 0.112835 0.571376 0.358481 11.00000 0.04537 0.06859 = 0.06505 0.00333 -0.01075 -0.01100 C36 1 0.709717 0.454219 -0.202088 11.00000 0.05886 0.07848 = 0.05307 0.00886 0.01019 0.00238 AFIX 43 H36 2 0.734850 0.451025 -0.283283 11.00000 -1.20000 AFIX 0 C4 1 0.099648 0.581996 0.217110 11.00000 0.06179 0.07495 = 0.06187 0.00471 -0.01486 -0.00991 C45 1 0.784172 0.819387 0.231376 11.00000 0.04973 0.05384 = 0.09559 -0.00807 0.01918 -0.00530 C42 1 0.692075 0.810344 0.448189 11.00000 0.06365 0.05980 = 0.05248 0.00448 -0.00858 -0.00457 AFIX 43 H42 2 0.661112 0.807266 0.521834 11.00000 -1.20000 AFIX 0 N47 4 0.833174 0.822735 0.121026 11.00000 0.05279 0.07490 = 0.12708 -0.01018 0.03156 -0.00613 C29 1 0.609757 0.479537 0.401552 11.00000 0.07510 0.03690 = 0.04805 0.00716 -0.00560 0.01325 AFIX 43 H29 2 0.633615 0.442404 0.418979 11.00000 -1.20000 AFIX 0 N3 4 0.116385 0.641604 0.186284 11.00000 0.10275 0.09224 = 0.06023 0.01141 -0.02169 -0.02271 C14 1 0.162105 0.639069 0.557885 11.00000 0.04936 0.07790 = 0.04953 -0.00095 -0.00062 -0.01694 C11 1 0.203817 0.665329 0.835152 11.00000 0.06214 0.09462 = 0.04241 -0.00460 0.01648 -0.02475 AFIX 43 H11 2 0.217401 0.674129 0.928549 11.00000 -1.20000 AFIX 0 C35 1 0.712939 0.508901 -0.129056 11.00000 0.06887 0.07205 = 0.06360 0.01368 0.00299 -0.02104 AFIX 43 H35 2 0.740190 0.541079 -0.162787 11.00000 -1.20000 AFIX 0 C28 1 0.596074 0.517764 0.509780 11.00000 0.08794 0.04753 = 0.03465 0.00927 -0.00585 0.00997 AFIX 43 H28 2 0.611244 0.506413 0.601063 11.00000 -1.20000 AFIX 0 C34 1 0.676746 0.516544 -0.007988 11.00000 0.08166 0.04780 = 0.05582 0.00424 0.00343 -0.01260 AFIX 43 H34 2 0.678359 0.553034 0.040621 11.00000 -1.20000 AFIX 0 C41 1 0.769040 0.819188 0.475285 11.00000 0.07107 0.07840 = 0.08271 0.00161 -0.02325 -0.01166 AFIX 43 H41 2 0.789916 0.822095 0.567114 11.00000 -1.20000 AFIX 0 C46 1 0.814641 0.823690 0.368524 11.00000 0.05003 0.06757 = 0.12872 0.00452 -0.01787 -0.00892 AFIX 43 H46 2 0.866665 0.829700 0.387530 11.00000 -1.20000 AFIX 0 N54 4 0.938631 0.805115 0.012806 11.00000 0.06860 0.10517 = 0.17819 -0.01014 0.05027 0.00506 C8 1 0.101887 0.515099 0.415166 11.00000 0.06423 0.08148 = 0.08067 0.01290 -0.01321 -0.01153 AFIX 43 H8 2 0.110921 0.508008 0.510521 11.00000 -1.20000 AFIX 0 C53 1 0.890370 0.842674 -0.069832 11.00000 0.05952 0.09033 = 0.11654 -0.02437 0.03455 -0.01750 C48 1 0.824604 0.854701 0.000560 11.00000 0.05909 0.08761 = 0.09779 -0.02549 0.02081 -0.01632 C7 1 0.076892 0.469680 0.324033 11.00000 0.07797 0.06660 = 0.12644 0.01204 -0.02575 -0.00961 AFIX 43 H7 2 0.068743 0.431172 0.359256 11.00000 -1.20000 AFIX 0 C6 1 0.063766 0.479405 0.184193 11.00000 0.08594 0.08228 = 0.11650 -0.01618 -0.03034 -0.00449 AFIX 43 H6 2 0.046741 0.447572 0.126375 11.00000 -1.20000 AFIX 0 C49 1 0.770906 0.893529 -0.050840 11.00000 0.06298 0.14101 = 0.06640 -0.00531 0.00934 -0.01162 AFIX 43 H49 2 0.727171 0.900136 -0.004915 11.00000 -1.20000 AFIX 0 C2 1 0.139251 0.665667 0.307528 11.00000 0.09802 0.07910 = 0.06470 0.00612 -0.01813 -0.03216 AFIX 43 H2 2 0.154201 0.705929 0.318211 11.00000 -1.20000 AFIX 0 C13 1 0.116910 0.620053 0.659369 11.00000 0.06380 0.13007 = 0.07256 -0.00732 0.01908 -0.04755 AFIX 43 H13 2 0.072100 0.598970 0.635136 11.00000 -1.20000 AFIX 0 C5 1 0.075118 0.534917 0.127413 11.00000 0.08821 0.09464 = 0.07594 -0.01021 -0.02695 -0.01116 AFIX 43 H5 2 0.066766 0.541264 0.031668 11.00000 -1.20000 AFIX 0 C12 1 0.138558 0.632491 0.797175 11.00000 0.08220 0.15031 = 0.06263 -0.00773 0.03013 -0.05636 AFIX 43 H12 2 0.108767 0.618565 0.866141 11.00000 -1.20000 AFIX 0 C55 1 0.902714 0.793332 0.117994 11.00000 0.06641 0.09024 = 0.19932 -0.00793 0.04846 -0.00611 AFIX 43 H55 2 0.921371 0.766970 0.188162 11.00000 -1.20000 AFIX 0 O56 5 1.009277 0.689510 -0.028312 11.00000 0.26075 0.28266 = 0.14992 -0.08388 -0.08397 0.16904 H56A 2 1.002039 0.727779 -0.005427 11.00000 -1.50000 H56B 2 1.041625 0.680267 0.042267 11.00000 -1.50000 C51 1 0.847152 0.913177 -0.244446 11.00000 0.10636 0.17839 = 0.08552 -0.01781 0.01763 -0.02712 AFIX 43 H51 2 0.853668 0.933742 -0.327168 11.00000 -1.20000 AFIX 0 C52 1 0.902531 0.871897 -0.190904 11.00000 0.09100 0.14805 = 0.10600 -0.04210 0.03550 -0.04574 AFIX 43 H52 2 0.946189 0.864706 -0.236647 11.00000 -1.20000 AFIX 0 C50 1 0.782240 0.923407 -0.173597 11.00000 0.08430 0.18263 = 0.07822 -0.00316 0.00951 -0.01381 AFIX 43 H50 2 0.745896 0.950931 -0.209910 11.00000 -1.20000 AFIX 0 HKLF 4 REM wwq-171_a.res in P2(1)/c REM R1 = 0.0334 for 6094 Fo > 4sig(Fo) and 0.0437 for all 7387 data REM 512 parameters refined using 3 restraints END WGHT 0.0502 1.4010 REM Highest difference peak 0.906, deepest hole -0.783, 1-sigma level 0.087 Q1 1 0.4524 0.7124 0.5376 11.00000 0.05 0.91 Q2 1 0.3740 0.7336 0.9633 11.00000 0.05 0.76 Q3 1 0.5235 0.7658 0.5994 11.00000 0.05 0.76 Q4 1 0.4392 0.7715 0.6746 11.00000 0.05 0.60 Q5 1 0.4683 0.7762 0.3999 11.00000 0.05 0.54 ; _shelx_res_checksum 38023 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.877 _oxdiff_exptl_absorpt_empirical_full_min 0.433 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 Eu16 Eu 0.44912(2) 0.76148(2) 0.53164(2) 0.03326(8) Uani 1 1 d . . . . . O22 O 0.53737(15) 0.79127(12) 0.3852(2) 0.0503(6) Uani 1 1 d . . . . . O20 O 0.55093(15) 0.79122(13) 0.1585(2) 0.0519(7) Uani 1 1 d . . . . . O19 O 0.33013(16) 0.74022(11) 0.8924(3) 0.0466(6) Uani 1 1 d . . . . . O17 O 0.36790(15) 0.72443(12) 0.6822(2) 0.0501(7) Uani 1 1 d . . . . . O25 O 0.46068(17) 0.66963(11) 0.4201(3) 0.0529(7) Uani 1 1 d . . . . . O23 O 0.49654(19) 0.67103(11) 0.2035(2) 0.0592(8) Uani 1 1 d . . . . . N39 N 0.59161(19) 0.36995(13) 0.0347(3) 0.0469(8) Uani 1 1 d . . . . . N32 N 0.59826(19) 0.45666(13) 0.1539(3) 0.0459(7) Uani 1 1 d . . . . . C21 C 0.5771(2) 0.79530(15) 0.2825(3) 0.0396(8) Uani 1 1 d . . . . . C26 C 0.5378(2) 0.59002(15) 0.3495(3) 0.0394(8) Uani 1 1 d . . . . . C10 C 0.2488(2) 0.68496(17) 0.7316(4) 0.0455(9) Uani 1 1 d . . . . . C38 C 0.6337(2) 0.41176(16) -0.0355(4) 0.0438(8) Uani 1 1 d . . . . . N1 N 0.1390(2) 0.62621(18) 0.4155(3) 0.0648(10) Uani 1 1 d . . . . . C37 C 0.6707(2) 0.40505(19) -0.1580(4) 0.0523(10) Uani 1 1 d . . . . . H37 H 0.668859 0.368757 -0.207361 0.063 Uiso 1 1 calc R . . . . C33 C 0.6377(2) 0.46627(16) 0.0368(4) 0.0446(9) Uani 1 1 d . . . . . C43 C 0.6603(2) 0.80599(16) 0.3117(4) 0.0424(8) Uani 1 1 d . . . . . C18 C 0.3200(2) 0.71934(16) 0.7713(3) 0.0386(8) Uani 1 1 d . . . . . C27 C 0.5602(2) 0.57262(18) 0.4850(4) 0.0486(10) Uani 1 1 d . . . . . H27 H 0.551139 0.597944 0.559247 0.058 Uiso 1 1 calc R . . . . C31 C 0.5521(2) 0.55236(15) 0.2394(3) 0.0430(8) Uani 1 1 d . . . . . H31 H 0.538041 0.564042 0.147879 0.052 Uiso 1 1 calc R . . . . C15 C 0.2282(2) 0.67116(18) 0.5930(4) 0.0494(9) Uani 1 1 d . . . . . H15 H 0.258741 0.683485 0.523690 0.059 Uiso 1 1 calc R . . . . C40 C 0.5730(2) 0.39886(16) 0.1465(4) 0.0462(9) Uani 1 1 d . . . . . H40 H 0.545178 0.381233 0.214038 0.055 Uiso 1 1 calc R . . . . C24 C 0.4958(2) 0.64811(16) 0.3219(4) 0.0439(8) Uani 1 1 d . . . . . C44 C 0.7071(2) 0.81066(18) 0.2020(4) 0.0516(9) Uani 1 1 d . . . . . H44 H 0.686617 0.807909 0.109885 0.062 Uiso 1 1 calc R . . . . C30 C 0.5875(2) 0.49725(15) 0.2665(4) 0.0442(9) Uani 1 1 d . . . . . C9 C 0.1128(2) 0.5714(2) 0.3585(5) 0.0605(11) Uani 1 1 d . . . . . C36 C 0.7097(3) 0.4542(2) -0.2021(4) 0.0632(12) Uani 1 1 d . . . . . H36 H 0.734850 0.451025 -0.283283 0.076 Uiso 1 1 calc R . . . . C4 C 0.0996(3) 0.5820(2) 0.2171(5) 0.0673(12) Uani 1 1 d . . . . . C45 C 0.7842(3) 0.8194(2) 0.2314(6) 0.0657(12) Uani 1 1 d . . . . . C42 C 0.6921(3) 0.8103(2) 0.4482(4) 0.0594(11) Uani 1 1 d . . . . . H42 H 0.661112 0.807266 0.521834 0.071 Uiso 1 1 calc R . . . . N47 N 0.8332(2) 0.8227(2) 0.1210(5) 0.0836(13) Uani 1 1 d . . . . . C29 C 0.6098(3) 0.47954(17) 0.4016(4) 0.0539(10) Uani 1 1 d . . . . . H29 H 0.633615 0.442404 0.418979 0.065 Uiso 1 1 calc R . . . . N3 N 0.1164(3) 0.6416(2) 0.1863(4) 0.0866(14) Uani 1 1 d . . . . . C14 C 0.1621(2) 0.6391(2) 0.5579(4) 0.0592(11) Uani 1 1 d . . . . . C11 C 0.2038(3) 0.6653(2) 0.8352(4) 0.0657(12) Uani 1 1 d . . . . . H11 H 0.217401 0.674129 0.928549 0.079 Uiso 1 1 calc R . . . . C35 C 0.7129(3) 0.5089(2) -0.1291(5) 0.0683(13) Uani 1 1 d . . . . . H35 H 0.740190 0.541079 -0.162787 0.082 Uiso 1 1 calc R . . . . C28 C 0.5961(3) 0.51776(18) 0.5098(4) 0.0573(11) Uani 1 1 d . . . . . H28 H 0.611244 0.506413 0.601063 0.069 Uiso 1 1 calc R . . . . C34 C 0.6767(3) 0.51654(19) -0.0080(4) 0.0619(11) Uani 1 1 d . . . . . H34 H 0.678359 0.553034 0.040621 0.074 Uiso 1 1 calc R . . . . C41 C 0.7690(3) 0.8192(2) 0.4753(6) 0.0790(15) Uani 1 1 d . . . . . H41 H 0.789916 0.822095 0.567114 0.095 Uiso 1 1 calc R . . . . C46 C 0.8146(3) 0.8237(2) 0.3685(7) 0.0835(16) Uani 1 1 d . . . . . H46 H 0.866665 0.829700 0.387530 0.100 Uiso 1 1 calc R . . . . N54 N 0.9386(3) 0.8051(3) 0.0128(7) 0.115(2) Uani 1 1 d . . . . . C8 C 0.1019(3) 0.5151(2) 0.4152(5) 0.0765(14) Uani 1 1 d . . . . . H8 H 0.110921 0.508008 0.510521 0.092 Uiso 1 1 calc R . . . . C53 C 0.8904(3) 0.8427(3) -0.0698(7) 0.0873(17) Uani 1 1 d . . . . . C48 C 0.8246(3) 0.8547(3) 0.0006(7) 0.0807(15) Uani 1 1 d . . . . . C7 C 0.0769(3) 0.4697(3) 0.3240(7) 0.0922(18) Uani 1 1 d . . . . . H7 H 0.068743 0.431172 0.359256 0.111 Uiso 1 1 calc R . . . . C6 C 0.0638(3) 0.4794(3) 0.1842(7) 0.0970(18) Uani 1 1 d . . . . . H6 H 0.046741 0.447572 0.126375 0.116 Uiso 1 1 calc R . . . . C49 C 0.7709(3) 0.8935(3) -0.0508(6) 0.0899(18) Uani 1 1 d . . . . . H49 H 0.727171 0.900136 -0.004915 0.108 Uiso 1 1 calc R . . . . C2 C 0.1393(3) 0.6657(3) 0.3075(5) 0.0819(16) Uani 1 1 d . . . . . H2 H 0.154201 0.705929 0.318211 0.098 Uiso 1 1 calc R . . . . C13 C 0.1169(3) 0.6201(3) 0.6594(5) 0.0881(18) Uani 1 1 d . . . . . H13 H 0.072100 0.598970 0.635136 0.106 Uiso 1 1 calc R . . . . C5 C 0.0751(3) 0.5349(3) 0.1274(6) 0.0881(17) Uani 1 1 d . . . . . H5 H 0.066766 0.541264 0.031668 0.106 Uiso 1 1 calc R . . . . C12 C 0.1386(3) 0.6325(3) 0.7972(5) 0.097(2) Uani 1 1 d . . . . . H12 H 0.108767 0.618565 0.866141 0.116 Uiso 1 1 calc R . . . . C55 C 0.9027(4) 0.7933(3) 0.1180(9) 0.117(2) Uani 1 1 d . . . . . H55 H 0.921371 0.766970 0.188162 0.140 Uiso 1 1 calc R . . . . O56 O 1.0093(6) 0.6895(5) -0.0283(7) 0.237(5) Uani 1 1 d D . . . . H56A H 1.002(12) 0.728(3) -0.005(19) 0.355 Uiso 1 1 d DR . . . . H56B H 1.042(8) 0.680(7) 0.042(11) 0.355 Uiso 1 1 d DR . . . . C51 C 0.8472(5) 0.9132(4) -0.2444(7) 0.123(3) Uani 1 1 d . . . . . H51 H 0.853668 0.933742 -0.327168 0.147 Uiso 1 1 calc R . . . . C52 C 0.9025(4) 0.8719(4) -0.1909(7) 0.114(3) Uani 1 1 d . . . . . H52 H 0.946189 0.864706 -0.236647 0.136 Uiso 1 1 calc R . . . . C50 C 0.7822(4) 0.9234(4) -0.1736(6) 0.115(2) Uani 1 1 d . . . . . H50 H 0.745896 0.950931 -0.209910 0.138 Uiso 1 1 calc R . . . . 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 Eu16 0.04613(12) 0.03003(11) 0.02417(11) -0.00020(6) 0.00626(7) -0.00196(7) O22 0.0542(16) 0.0587(17) 0.0401(14) 0.0005(12) 0.0169(12) -0.0073(13) O20 0.0485(16) 0.0691(18) 0.0372(14) 0.0075(12) -0.0026(11) -0.0174(14) O19 0.0515(16) 0.0538(15) 0.0335(14) -0.0049(10) -0.0030(12) -0.0015(12) O17 0.0505(16) 0.0662(18) 0.0339(13) 0.0058(11) 0.0064(12) -0.0170(13) O25 0.0727(19) 0.0366(14) 0.0487(15) -0.0078(11) -0.0002(13) 0.0085(13) O23 0.099(2) 0.0384(14) 0.0384(14) 0.0040(11) -0.0041(14) 0.0157(15) N39 0.063(2) 0.0347(16) 0.0445(17) -0.0013(13) 0.0122(15) 0.0003(14) N32 0.063(2) 0.0289(15) 0.0460(17) -0.0038(12) 0.0072(15) 0.0032(14) C21 0.046(2) 0.0343(19) 0.0393(19) 0.0048(14) 0.0060(16) -0.0031(15) C26 0.057(2) 0.0287(17) 0.0315(17) 0.0000(13) -0.0020(15) 0.0008(15) C10 0.048(2) 0.054(2) 0.0354(18) 0.0022(16) 0.0076(16) -0.0047(17) C38 0.049(2) 0.039(2) 0.043(2) 0.0033(15) -0.0010(17) 0.0072(16) N1 0.065(2) 0.077(3) 0.051(2) 0.0048(18) -0.0099(17) -0.021(2) C37 0.057(3) 0.051(2) 0.049(2) 0.0005(17) 0.0067(19) 0.0088(19) C33 0.054(2) 0.0351(19) 0.045(2) 0.0026(15) 0.0026(17) 0.0000(16) C43 0.046(2) 0.0360(18) 0.045(2) -0.0058(15) 0.0012(16) -0.0029(15) C18 0.045(2) 0.0382(18) 0.0314(17) 0.0044(14) -0.0019(15) -0.0001(15) C27 0.069(3) 0.038(2) 0.038(2) -0.0031(14) -0.0016(18) 0.0035(18) C31 0.063(2) 0.0317(18) 0.0335(17) 0.0013(13) -0.0045(16) 0.0061(16) C15 0.045(2) 0.061(2) 0.043(2) 0.0034(17) 0.0036(17) -0.0084(18) C40 0.060(2) 0.0312(19) 0.049(2) -0.0002(15) 0.0121(18) 0.0033(16) C24 0.060(2) 0.0324(18) 0.0378(19) -0.0050(15) -0.0072(17) 0.0007(16) C44 0.048(2) 0.047(2) 0.061(2) -0.0101(18) 0.0109(19) -0.0073(18) C30 0.059(2) 0.0291(18) 0.0444(19) -0.0025(14) 0.0031(18) 0.0014(16) C9 0.045(2) 0.069(3) 0.065(3) 0.003(2) -0.011(2) -0.011(2) C36 0.059(3) 0.078(3) 0.053(2) 0.009(2) 0.010(2) 0.002(2) C4 0.062(3) 0.075(3) 0.062(3) 0.005(2) -0.015(2) -0.010(2) C45 0.050(3) 0.054(3) 0.096(4) -0.008(2) 0.019(3) -0.005(2) C42 0.064(3) 0.060(3) 0.052(2) 0.0045(19) -0.009(2) -0.005(2) N47 0.053(3) 0.075(3) 0.127(4) -0.010(3) 0.032(3) -0.006(2) C29 0.075(3) 0.037(2) 0.048(2) 0.0072(16) -0.006(2) 0.0133(19) N3 0.103(4) 0.092(3) 0.060(2) 0.011(2) -0.022(2) -0.023(3) C14 0.049(2) 0.078(3) 0.050(2) -0.001(2) -0.0006(19) -0.017(2) C11 0.062(3) 0.095(4) 0.042(2) -0.005(2) 0.016(2) -0.025(2) C35 0.069(3) 0.072(3) 0.064(3) 0.014(2) 0.003(2) -0.021(2) C28 0.088(3) 0.048(2) 0.0346(19) 0.0093(16) -0.006(2) 0.010(2) C34 0.082(3) 0.048(2) 0.056(2) 0.0042(19) 0.003(2) -0.013(2) C41 0.071(3) 0.078(4) 0.083(3) 0.002(3) -0.023(3) -0.012(3) C46 0.050(3) 0.068(3) 0.129(5) 0.005(3) -0.018(3) -0.009(2) N54 0.069(4) 0.105(5) 0.178(6) -0.010(4) 0.050(4) 0.005(3) C8 0.064(3) 0.081(4) 0.081(3) 0.013(3) -0.013(3) -0.012(3) C53 0.060(3) 0.090(4) 0.117(5) -0.024(4) 0.035(3) -0.017(3) C48 0.059(3) 0.088(4) 0.098(4) -0.025(3) 0.021(3) -0.016(3) C7 0.078(4) 0.067(3) 0.126(5) 0.012(3) -0.026(4) -0.010(3) C6 0.086(4) 0.082(4) 0.116(5) -0.016(4) -0.030(4) -0.004(3) C49 0.063(4) 0.141(6) 0.066(3) -0.005(3) 0.009(3) -0.012(4) C2 0.098(4) 0.079(4) 0.065(3) 0.006(3) -0.018(3) -0.032(3) C13 0.064(3) 0.130(5) 0.073(3) -0.007(3) 0.019(3) -0.048(3) C5 0.088(4) 0.095(4) 0.076(3) -0.010(3) -0.027(3) -0.011(3) C12 0.082(4) 0.150(6) 0.063(3) -0.008(3) 0.030(3) -0.056(4) C55 0.066(4) 0.090(5) 0.199(8) -0.008(5) 0.048(5) -0.006(3) O56 0.261(9) 0.283(10) 0.150(5) -0.084(6) -0.084(5) 0.169(8) C51 0.106(6) 0.178(8) 0.086(5) -0.018(5) 0.018(4) -0.027(6) C52 0.091(5) 0.148(7) 0.106(5) -0.042(5) 0.035(4) -0.046(5) C50 0.084(5) 0.183(8) 0.078(4) -0.003(4) 0.010(3) -0.014(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0147 0.0070 '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' Eu Eu -2.6997 10.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 '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 O22 Eu16 O20 86.15(10) . 4_576 ? O22 Eu16 O19 105.72(9) . 4_575 ? O22 Eu16 O25 82.91(10) . . ? O22 Eu16 O23 91.66(10) . 4_576 ? O22 Eu16 N39 76.62(10) . 2_655 ? O22 Eu16 C18 87.62(9) . 4_575 ? O20 Eu16 O19 149.91(9) 4_576 4_575 ? O20 Eu16 N39 139.90(10) 4_576 2_655 ? O20 Eu16 C18 154.29(9) 4_576 4_575 ? O19 Eu16 N39 70.18(9) 4_575 2_655 ? O19 Eu16 C18 18.37(9) 4_575 4_575 ? O17 Eu16 O22 174.85(10) . . ? O17 Eu16 O20 89.22(10) . 4_576 ? O17 Eu16 O19 77.33(9) . 4_575 ? O17 Eu16 O25 93.62(10) . . ? O17 Eu16 O23 89.31(10) . 4_576 ? O17 Eu16 N39 108.45(10) . 2_655 ? O17 Eu16 C18 95.61(9) . 4_575 ? O25 Eu16 O20 73.65(9) . 4_576 ? O25 Eu16 O19 80.41(9) . 4_575 ? O25 Eu16 O23 148.26(10) . 4_576 ? O25 Eu16 N39 137.50(9) . 2_655 ? O25 Eu16 C18 80.85(9) . 4_575 ? O23 Eu16 O20 74.80(10) 4_576 4_576 ? O23 Eu16 O19 130.86(10) 4_576 4_575 ? O23 Eu16 N39 69.90(10) 4_576 2_655 ? O23 Eu16 C18 130.34(10) 4_576 4_575 ? N39 Eu16 C18 61.68(9) 2_655 4_575 ? C21 O22 Eu16 163.0(2) . . ? C21 O20 Eu16 136.7(2) . 4_575 ? C18 O19 Eu16 124.5(2) . 4_576 ? C18 O17 Eu16 164.0(3) . . ? C24 O25 Eu16 138.1(2) . . ? C24 O23 Eu16 151.3(3) . 4_575 ? C38 N39 Eu16 130.4(2) . 2_645 ? C40 N39 Eu16 125.0(2) . 2_645 ? C40 N39 C38 104.6(3) . . ? C33 N32 C30 128.7(3) . . ? C40 N32 C33 106.6(3) . . ? C40 N32 C30 124.7(3) . . ? O22 C21 C43 117.8(3) . . ? O20 C21 O22 123.9(3) . . ? O20 C21 C43 118.3(3) . . ? C27 C26 C24 120.3(3) . . ? C31 C26 C27 119.7(3) . . ? C31 C26 C24 119.9(3) . . ? C15 C10 C18 120.5(3) . . ? C15 C10 C11 119.9(4) . . ? C11 C10 C18 119.5(3) . . ? N39 C38 C37 129.8(3) . . ? C33 C38 N39 109.8(3) . . ? C33 C38 C37 120.3(4) . . ? C9 N1 C14 127.7(4) . . ? C2 N1 C9 106.2(4) . . ? C2 N1 C14 126.1(4) . . ? C38 C37 H37 121.4 . . ? C36 C37 C38 117.1(4) . . ? C36 C37 H37 121.4 . . ? N32 C33 C38 105.4(3) . . ? N32 C33 C34 131.8(4) . . ? C38 C33 C34 122.8(4) . . ? C44 C43 C21 120.2(3) . . ? C42 C43 C21 120.3(3) . . ? C42 C43 C44 119.4(4) . . ? O19 C18 Eu16 37.13(17) . 4_576 ? O19 C18 O17 123.2(3) . . ? O19 C18 C10 118.7(3) . . ? O17 C18 Eu16 92.6(2) . 4_576 ? O17 C18 C10 118.1(3) . . ? C10 C18 Eu16 141.4(2) . 4_576 ? C26 C27 H27 120.0 . . ? C28 C27 C26 119.9(3) . . ? C28 C27 H27 120.0 . . ? C26 C31 H31 120.3 . . ? C30 C31 C26 119.4(3) . . ? C30 C31 H31 120.3 . . ? C10 C15 H15 120.1 . . ? C14 C15 C10 119.8(4) . . ? C14 C15 H15 120.1 . . ? N39 C40 N32 113.5(3) . . ? N39 C40 H40 123.2 . . ? N32 C40 H40 123.2 . . ? O25 C24 C26 117.2(3) . . ? O23 C24 O25 124.8(3) . . ? O23 C24 C26 118.0(3) . . ? C43 C44 H44 120.4 . . ? C45 C44 C43 119.3(4) . . ? C45 C44 H44 120.4 . . ? C31 C30 N32 119.6(3) . . ? C29 C30 N32 119.2(3) . . ? C29 C30 C31 121.1(3) . . ? C4 C9 N1 105.3(4) . . ? C8 C9 N1 133.0(4) . . ? C8 C9 C4 121.7(4) . . ? C37 C36 H36 119.0 . . ? C37 C36 C35 122.1(4) . . ? C35 C36 H36 119.0 . . ? C9 C4 N3 110.5(4) . . ? C9 C4 C5 120.0(5) . . ? N3 C4 C5 129.5(5) . . ? C44 C45 N47 120.1(5) . . ? C44 C45 C46 120.3(4) . . ? C46 C45 N47 119.5(5) . . ? C43 C42 H42 119.8 . . ? C41 C42 C43 120.4(4) . . ? C41 C42 H42 119.8 . . ? C48 N47 C45 129.2(5) . . ? C48 N47 C55 105.3(5) . . ? C55 N47 C45 125.5(6) . . ? C30 C29 H29 120.6 . . ? C28 C29 C30 118.8(3) . . ? C28 C29 H29 120.6 . . ? C2 N3 C4 104.5(4) . . ? C15 C14 N1 120.5(4) . . ? C13 C14 N1 118.9(4) . . ? C13 C14 C15 120.6(4) . . ? C10 C11 H11 120.5 . . ? C12 C11 C10 119.0(4) . . ? C12 C11 H11 120.5 . . ? C36 C35 H35 119.1 . . ? C34 C35 C36 121.8(4) . . ? C34 C35 H35 119.1 . . ? C27 C28 H28 119.5 . . ? C29 C28 C27 121.0(3) . . ? C29 C28 H28 119.5 . . ? C33 C34 H34 122.1 . . ? C35 C34 C33 115.9(4) . . ? C35 C34 H34 122.1 . . ? C42 C41 H41 119.9 . . ? C46 C41 C42 120.2(5) . . ? C46 C41 H41 119.9 . . ? C45 C46 H46 119.8 . . ? C41 C46 C45 120.4(5) . . ? C41 C46 H46 119.8 . . ? C55 N54 C53 104.9(6) . . ? C9 C8 H8 121.5 . . ? C9 C8 C7 116.9(5) . . ? C7 C8 H8 121.5 . . ? N54 C53 C48 109.1(6) . . ? C52 C53 N54 129.7(6) . . ? C52 C53 C48 120.7(7) . . ? N47 C48 C53 105.8(6) . . ? C49 C48 N47 132.4(5) . . ? C49 C48 C53 121.7(6) . . ? C8 C7 H7 118.9 . . ? C6 C7 C8 122.1(5) . . ? C6 C7 H7 118.9 . . ? C7 C6 H6 119.4 . . ? C5 C6 C7 121.2(5) . . ? C5 C6 H6 119.4 . . ? C48 C49 H49 120.9 . . ? C48 C49 C50 118.3(6) . . ? C50 C49 H49 120.9 . . ? N1 C2 H2 123.2 . . ? N3 C2 N1 113.5(5) . . ? N3 C2 H2 123.2 . . ? C14 C13 H13 120.3 . . ? C14 C13 C12 119.4(5) . . ? C12 C13 H13 120.3 . . ? C4 C5 H5 121.0 . . ? C6 C5 C4 118.1(5) . . ? C6 C5 H5 121.0 . . ? C11 C12 H12 119.4 . . ? C13 C12 C11 121.2(4) . . ? C13 C12 H12 119.4 . . ? N47 C55 H55 122.5 . . ? N54 C55 N47 114.9(7) . . ? N54 C55 H55 122.5 . . ? H56A O56 H56B 97(4) . . ? C52 C51 H51 120.0 . . ? C52 C51 C50 120.0(7) . . ? C50 C51 H51 120.0 . . ? C53 C52 C51 117.9(7) . . ? C53 C52 H52 121.0 . . ? C51 C52 H52 121.0 . . ? C49 C50 C51 121.3(8) . . ? C49 C50 H50 119.3 . . ? C51 C50 H50 119.3 . . ? 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 Eu16 O22 2.277(2) . ? Eu16 O20 2.388(3) 4_576 ? Eu16 O19 2.395(3) 4_575 ? Eu16 O17 2.267(2) . ? Eu16 O25 2.309(2) . ? Eu16 O23 2.327(2) 4_576 ? Eu16 N39 2.565(3) 2_655 ? Eu16 C18 3.270(3) 4_575 ? O22 C21 1.257(4) . ? O20 C21 1.246(4) . ? O19 C18 1.251(4) . ? O17 C18 1.255(4) . ? O25 C24 1.261(4) . ? O23 C24 1.246(4) . ? N39 C38 1.392(5) . ? N39 C40 1.312(4) . ? N32 C33 1.385(5) . ? N32 C40 1.351(5) . ? N32 C30 1.429(4) . ? C21 C43 1.490(5) . ? C26 C27 1.384(4) . ? C26 C31 1.384(4) . ? C26 C24 1.493(5) . ? C10 C18 1.490(5) . ? C10 C15 1.386(5) . ? C10 C11 1.389(5) . ? C38 C37 1.397(5) . ? C38 C33 1.388(5) . ? N1 C9 1.391(6) . ? N1 C14 1.423(5) . ? N1 C2 1.355(6) . ? C37 H37 0.9300 . ? C37 C36 1.370(6) . ? C33 C34 1.392(5) . ? C43 C44 1.393(5) . ? C43 C42 1.387(5) . ? C27 H27 0.9300 . ? C27 C28 1.377(5) . ? C31 H31 0.9300 . ? C31 C30 1.382(5) . ? C15 H15 0.9300 . ? C15 C14 1.381(5) . ? C40 H40 0.9300 . ? C44 H44 0.9300 . ? C44 C45 1.378(6) . ? C30 C29 1.381(5) . ? C9 C4 1.379(6) . ? C9 C8 1.376(6) . ? C36 H36 0.9300 . ? C36 C35 1.394(7) . ? C4 N3 1.385(6) . ? C4 C5 1.396(7) . ? C45 N47 1.422(6) . ? C45 C46 1.385(7) . ? C42 H42 0.9300 . ? C42 C41 1.375(6) . ? N47 C48 1.353(7) . ? N47 C55 1.389(7) . ? C29 H29 0.9300 . ? C29 C28 1.375(5) . ? N3 C2 1.313(6) . ? C14 C13 1.373(6) . ? C11 H11 0.9300 . ? C11 C12 1.383(6) . ? C35 H35 0.9300 . ? C35 C34 1.381(6) . ? C28 H28 0.9300 . ? C34 H34 0.9300 . ? C41 H41 0.9300 . ? C41 C46 1.356(7) . ? C46 H46 0.9300 . ? N54 C53 1.390(8) . ? N54 C55 1.262(8) . ? C8 H8 0.9300 . ? C8 C7 1.379(7) . ? C53 C48 1.413(7) . ? C53 C52 1.362(9) . ? C48 C49 1.341(8) . ? C7 H7 0.9300 . ? C7 C6 1.361(8) . ? C6 H6 0.9300 . ? C6 C5 1.362(8) . ? C49 H49 0.9300 . ? C49 C50 1.379(8) . ? C2 H2 0.9300 . ? C13 H13 0.9300 . ? C13 C12 1.375(7) . ? C5 H5 0.9300 . ? C12 H12 0.9300 . ? C55 H55 0.9300 . ? O56 H56A 0.88(2) . ? O56 H56B 0.87(2) . ? C51 H51 0.9300 . ? C51 C52 1.402(10) . ? C51 C50 1.396(9) . ? C52 H52 0.9300 . ? C50 H50 0.9300 . ? 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 Eu16 O22 C21 O20 41.4(11) . . . . ? Eu16 O22 C21 C43 -139.0(7) . . . . ? Eu16 O20 C21 O22 -31.7(6) 4_575 . . . ? Eu16 O20 C21 C43 148.7(3) 4_575 . . . ? Eu16 O19 C18 O17 -39.1(5) 4_576 . . . ? Eu16 O19 C18 C10 138.9(3) 4_576 . . . ? Eu16 O17 C18 Eu16 -81.9(8) . . . 4_576 ? Eu16 O17 C18 O19 -59.6(10) . . . . ? Eu16 O17 C18 C10 122.5(8) . . . . ? Eu16 O25 C24 O23 -50.3(6) . . . . ? Eu16 O25 C24 C26 131.3(3) . . . . ? Eu16 O23 C24 O25 -13.9(8) 4_575 . . . ? Eu16 O23 C24 C26 164.4(4) 4_575 . . . ? Eu16 N39 C38 C37 -5.2(6) 2_645 . . . ? Eu16 N39 C38 C33 176.4(2) 2_645 . . . ? Eu16 N39 C40 N32 -176.7(2) 2_645 . . . ? O22 C21 C43 C44 179.8(3) . . . . ? O22 C21 C43 C42 0.9(5) . . . . ? O20 C21 C43 C44 -0.6(5) . . . . ? O20 C21 C43 C42 -179.5(4) . . . . ? N39 C38 C37 C36 -178.6(4) . . . . ? N39 C38 C33 N32 1.0(4) . . . . ? N39 C38 C33 C34 179.5(4) . . . . ? N32 C33 C34 C35 177.1(4) . . . . ? N32 C30 C29 C28 -177.1(4) . . . . ? C21 C43 C44 C45 -178.8(4) . . . . ? C21 C43 C42 C41 178.9(4) . . . . ? C26 C27 C28 C29 -0.3(7) . . . . ? C26 C31 C30 N32 176.3(3) . . . . ? C26 C31 C30 C29 -1.0(6) . . . . ? C10 C15 C14 N1 178.0(4) . . . . ? C10 C15 C14 C13 -0.7(7) . . . . ? C10 C11 C12 C13 -1.2(10) . . . . ? C38 N39 C40 N32 1.2(4) . . . . ? C38 C37 C36 C35 0.0(7) . . . . ? C38 C33 C34 C35 -1.0(7) . . . . ? N1 C9 C4 N3 -0.4(6) . . . . ? N1 C9 C4 C5 177.8(5) . . . . ? N1 C9 C8 C7 -177.9(5) . . . . ? N1 C14 C13 C12 -179.7(6) . . . . ? C37 C38 C33 N32 -177.6(3) . . . . ? C37 C38 C33 C34 1.0(6) . . . . ? C37 C36 C35 C34 -0.1(7) . . . . ? C33 N32 C40 N39 -0.7(5) . . . . ? C33 N32 C30 C31 59.1(5) . . . . ? C33 N32 C30 C29 -123.6(4) . . . . ? C33 C38 C37 C36 -0.4(6) . . . . ? C43 C44 C45 N47 178.4(4) . . . . ? C43 C44 C45 C46 -0.2(6) . . . . ? C43 C42 C41 C46 0.0(8) . . . . ? C18 C10 C15 C14 179.7(4) . . . . ? C18 C10 C11 C12 -178.8(5) . . . . ? C27 C26 C31 C30 1.2(6) . . . . ? C27 C26 C24 O25 -22.7(5) . . . . ? C27 C26 C24 O23 158.9(4) . . . . ? C31 C26 C27 C28 -0.6(6) . . . . ? C31 C26 C24 O25 155.2(4) . . . . ? C31 C26 C24 O23 -23.3(5) . . . . ? C31 C30 C29 C28 0.1(6) . . . . ? C15 C10 C18 Eu16 -153.0(3) . . . 4_576 ? C15 C10 C18 O19 167.5(4) . . . . ? C15 C10 C18 O17 -14.4(5) . . . . ? C15 C10 C11 C12 -0.5(7) . . . . ? C15 C14 C13 C12 -0.9(9) . . . . ? C40 N39 C38 C37 177.0(4) . . . . ? C40 N39 C38 C33 -1.3(4) . . . . ? C40 N32 C33 C38 -0.2(4) . . . . ? C40 N32 C33 C34 -178.6(4) . . . . ? C40 N32 C30 C31 -123.8(4) . . . . ? C40 N32 C30 C29 53.5(6) . . . . ? C24 C26 C27 C28 177.3(4) . . . . ? C24 C26 C31 C30 -176.6(4) . . . . ? C44 C43 C42 C41 0.0(6) . . . . ? C44 C45 N47 C48 46.7(7) . . . . ? C44 C45 N47 C55 -134.7(6) . . . . ? C44 C45 C46 C41 0.2(8) . . . . ? C30 N32 C33 C38 177.3(3) . . . . ? C30 N32 C33 C34 -1.1(7) . . . . ? C30 N32 C40 N39 -178.3(3) . . . . ? C30 C29 C28 C27 0.5(7) . . . . ? C9 N1 C14 C15 134.5(5) . . . . ? C9 N1 C14 C13 -46.8(7) . . . . ? C9 N1 C2 N3 -0.4(6) . . . . ? C9 C4 N3 C2 0.2(6) . . . . ? C9 C4 C5 C6 1.0(9) . . . . ? C9 C8 C7 C6 0.3(9) . . . . ? C36 C35 C34 C33 0.6(7) . . . . ? C4 C9 C8 C7 -0.1(8) . . . . ? C4 N3 C2 N1 0.2(7) . . . . ? C45 N47 C48 C53 178.9(5) . . . . ? C45 N47 C48 C49 2.3(10) . . . . ? C45 N47 C55 N54 -176.6(6) . . . . ? C42 C43 C44 C45 0.1(6) . . . . ? C42 C41 C46 C45 0.0(8) . . . . ? N47 C45 C46 C41 -178.5(5) . . . . ? N47 C48 C49 C50 174.1(6) . . . . ? N3 C4 C5 C6 178.8(6) . . . . ? C14 N1 C9 C4 -178.7(4) . . . . ? C14 N1 C9 C8 -0.6(9) . . . . ? C14 N1 C2 N3 178.7(5) . . . . ? C14 C13 C12 C11 1.9(11) . . . . ? C11 C10 C18 Eu16 25.3(6) . . . 4_576 ? C11 C10 C18 O19 -14.1(6) . . . . ? C11 C10 C18 O17 163.9(4) . . . . ? C11 C10 C15 C14 1.4(6) . . . . ? C46 C45 N47 C48 -134.7(6) . . . . ? C46 C45 N47 C55 43.9(7) . . . . ? N54 C53 C48 N47 -2.1(6) . . . . ? N54 C53 C48 C49 174.9(6) . . . . ? N54 C53 C52 C51 -172.3(7) . . . . ? C8 C9 C4 N3 -178.7(5) . . . . ? C8 C9 C4 C5 -0.5(8) . . . . ? C8 C7 C6 C5 0.3(10) . . . . ? C53 N54 C55 N47 -3.5(8) . . . . ? C53 C48 C49 C50 -1.9(9) . . . . ? C48 N47 C55 N54 2.3(8) . . . . ? C48 C53 C52 C51 -1.2(9) . . . . ? C48 C49 C50 C51 0.9(10) . . . . ? C7 C6 C5 C4 -0.9(10) . . . . ? C2 N1 C9 C4 0.5(5) . . . . ? C2 N1 C9 C8 178.5(6) . . . . ? C2 N1 C14 C15 -44.5(7) . . . . ? C2 N1 C14 C13 134.2(6) . . . . ? C5 C4 N3 C2 -177.8(6) . . . . ? C55 N47 C48 C53 0.0(6) . . . . ? C55 N47 C48 C49 -176.5(6) . . . . ? C55 N54 C53 C48 3.4(7) . . . . ? C55 N54 C53 C52 175.3(7) . . . . ? C52 C53 C48 N47 -174.8(5) . . . . ? C52 C53 C48 C49 2.2(9) . . . . ? C52 C51 C50 C49 -0.1(11) . . . . ? C50 C51 C52 C53 0.3(11) . . . . ?