#------------------------------------------------------------------------------ #$Date: 2020-08-21 04:43:26 +0300 (Fri, 21 Aug 2020) $ #$Revision: 255505 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705227.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_7705227 loop_ _publ_author_name 'Li, Meng-Hua' 'Lv, Shu-Li' 'You, Ming-Hua' 'Lin, Mei-Jin' _publ_section_title ; Three-component D-A hybrid heterostructures with enhanced photochromic, photomodulated luminescent and selectively anion-sensing properties ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02390F _journal_year 2020 _chemical_formula_moiety 'C14 H20 Eu N2 O8, C6 Co N6, 2(H2 O), H O' _chemical_formula_sum 'C20 H25 Co Eu N8 O11' _chemical_formula_weight 764.37 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2020-06-23 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _audit_update_record ; 2020-06-23 deposited with the CCDC. 2020-08-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 130.59(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 31.279(4) _cell_length_b 11.3928(6) _cell_length_c 21.323(3) _cell_measurement_reflns_used 8904 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.1600 _cell_measurement_theta_min 2.7460 _cell_volume 5770(2) _computing_cell_refinement 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.825 _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 -74.00 -48.00 0.50 12.00 -- -9.60 43.00 128.00 52 2 \w -6.00 20.00 0.50 12.00 -- 5.00 55.00-150.00 52 3 \w -99.00 80.00 0.50 12.00 -- -9.60 43.00-120.00 358 4 \w -23.00 78.00 0.50 12.00 -- -9.60 43.00 128.00 202 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC11 (RCD3): quarter-chi single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0095010000 _diffrn_orient_matrix_UB_12 -0.0339034000 _diffrn_orient_matrix_UB_13 0.0167553000 _diffrn_orient_matrix_UB_21 0.0268877000 _diffrn_orient_matrix_UB_22 -0.0266152000 _diffrn_orient_matrix_UB_23 0.0279357000 _diffrn_orient_matrix_UB_31 0.0087813000 _diffrn_orient_matrix_UB_32 0.0449818000 _diffrn_orient_matrix_UB_33 0.0292339000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0390 _diffrn_reflns_av_unetI/netI 0.0454 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.825 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 23172 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.825 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.371 _diffrn_reflns_theta_min 2.681 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 2.796 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.65811 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.760 _exptl_crystal_description block _exptl_crystal_F_000 3032 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.977 _refine_diff_density_min -0.586 _refine_diff_density_rms 0.118 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 387 _refine_ls_number_reflns 6559 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.083 _refine_ls_R_factor_all 0.0539 _refine_ls_R_factor_gt 0.0357 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+2.3787P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0803 _refine_ls_wR_factor_ref 0.0860 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5051 _reflns_number_total 6559 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02390f2.cif _cod_data_source_block bcebpy-cocn _cod_original_cell_volume 5770.4(18) _cod_database_code 7705227 _shelx_shelxl_version_number 2018/3 _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. ; _reflns_odcompleteness_completeness 98.89 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All O(H) groups, All O(H,H) groups 2. Others Fixed Sof: H00W(0.5) H1(0.5) 3.a Free rotating group: O00H(H00P,H00Q), O00J(H00W), O00Y(H00T,H00U), O1(H1) 3.b Rotating group: O003(H00A,H00B), O008(H00C,H00D), O00D(H00E,H00F), O00G(H00G,H00H) 3.c Secondary CH2 refined with riding coordinates: C00Q(H00I,H00J), C00T(H00K,H00O) 3.d Aromatic/amide H refined with riding coordinates: C00L(H00L), C00M(H00M), C00N(H00N), C00R(H00R), C00S(H00S), C00V(H00V), C011(H011), C013(H013) ; _shelx_res_file ; TITL bcebpy-cocn_a.res in C2/c bcebpy-cocn.res created by SHELXL-2018/3 at 10:35:48 on 23-Jun-2020 REM Old TITL BCEBPY-CoCN in C2/c REM SHELXT solution in C2/c: R1 0.088, Rweak 0.003, Alpha 0.027 REM 0.464 for 303 systematic absences, Orientation as input REM Formula found by SHELXT: C19 N12 O8 Co Eu CELL 0.71073 31.2793 11.3928 21.3234 90 130.59 90 ZERR 8 0.004 0.0006 0.0028 0 0.021 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Co Eu N O UNIT 160 200 8 8 64 88 L.S. 40 PLAN 30 CONF FREE H00p H00f BOND list 4 MORE -1 BOND $H fmap 2 53 acta OMIT 0 0 2 OMIT -4 0 2 OMIT 1 1 1 REM REM REM WGHT 0.039800 2.378700 FVAR 0.13030 EU01 4 0.423720 0.447706 0.488967 11.00000 0.02683 0.03113 = 0.03345 0.00205 0.01773 0.00106 CO02 3 0.637975 0.024930 0.786793 11.00000 0.03873 0.03285 = 0.03501 0.00176 0.02585 0.00117 O003 6 0.342086 0.330653 0.382500 11.00000 0.03516 0.04762 = 0.05913 -0.01195 0.02630 -0.00426 AFIX 7 H00A 2 0.321657 0.316120 0.395851 11.00000 -1.50000 H00B 2 0.352817 0.261665 0.380498 11.00000 -1.50000 AFIX 0 O004 6 0.602201 0.461249 0.635213 11.00000 0.04156 0.06261 = 0.03728 0.00611 0.02476 -0.00157 N005 5 0.654087 0.498729 0.797225 11.00000 0.03256 0.04843 = 0.03444 -0.00275 0.02126 -0.00550 N006 5 0.934709 0.635999 1.012403 11.00000 0.03252 0.03340 = 0.03697 0.00200 0.01996 -0.00288 O007 6 1.045486 0.822199 1.063440 11.00000 0.03441 0.05136 = 0.07011 0.01356 0.03331 -0.00058 O008 6 0.430648 0.261128 0.550335 11.00000 0.04979 0.05678 = 0.08101 0.03131 0.04434 0.01314 AFIX 7 H00C 2 0.427238 0.270378 0.588615 11.00000 -1.50000 H00D 2 0.465068 0.230278 0.579546 11.00000 -1.50000 AFIX 0 O009 6 0.519587 0.423429 0.601578 11.00000 0.02493 0.06873 = 0.05106 0.01633 0.00688 -0.00588 O00A 6 0.962512 0.860225 1.029844 11.00000 0.04490 0.03556 = 0.07202 0.00662 0.03842 0.00709 C00B 1 0.643634 -0.067709 0.718464 11.00000 0.02775 0.03515 = 0.03999 -0.00052 0.01873 -0.00029 O00D 6 0.339340 0.560037 0.429232 11.00000 0.04985 0.05810 = 0.07708 -0.00313 0.04638 0.00720 AFIX 7 H00E 2 0.343520 0.606877 0.467132 11.00000 -1.50000 H00F 2 0.310250 0.513697 0.413002 11.00000 -1.50000 AFIX 0 N00E 5 0.647907 -0.123883 0.678810 11.00000 0.04573 0.05113 = 0.06109 -0.01932 0.03397 -0.00326 C00F 1 0.764619 0.562956 0.893431 11.00000 0.03538 0.03498 = 0.02885 -0.00577 0.02041 -0.00792 O00G 6 0.424051 0.492945 0.599552 11.00000 0.09387 0.10901 = 0.05679 -0.00132 0.05410 -0.00386 AFIX 7 H00G 2 0.420148 0.576014 0.604950 11.00000 -1.50000 H00H 2 0.459752 0.478619 0.655522 11.00000 -1.50000 AFIX 6 O00H 6 0.268376 0.599752 0.268006 11.00000 0.04312 0.10867 = 0.07182 0.01448 0.02941 -0.00034 H00P 2 0.288123 0.590051 0.319726 11.00000 -1.50000 H00Q 2 0.233765 0.591270 0.243963 11.00000 -1.50000 AFIX 0 C00I 1 0.824736 0.591341 0.937472 11.00000 0.03457 0.03230 = 0.03096 -0.00160 0.01924 -0.00454 AFIX 6 O00J 6 0.500000 0.327194 0.750000 10.50000 0.11022 0.14607 = 0.08652 0.00000 0.06598 0.00000 H00W 2 0.529329 0.285184 0.782124 10.50000 -1.50000 AFIX 0 N00K 5 0.529534 0.129580 0.633487 11.00000 0.06371 0.06921 = 0.06814 0.02596 0.04244 0.02823 C00L 1 0.667381 0.601559 0.782965 11.00000 0.03898 0.04481 = 0.04390 0.00647 0.02274 0.00502 AFIX 43 H00L 2 0.639012 0.650289 0.740866 11.00000 -1.20000 AFIX 0 C00M 1 0.839299 0.635650 0.893437 11.00000 0.03724 0.05671 = 0.02763 -0.00050 0.01858 -0.00742 AFIX 43 H00M 2 0.811536 0.651196 0.837329 11.00000 -1.20000 AFIX 0 C00N 1 0.749596 0.461470 0.910158 11.00000 0.03741 0.04243 = 0.03293 0.00410 0.01763 -0.00608 AFIX 43 H00N 2 0.777027 0.414232 0.954546 11.00000 -1.20000 AFIX 0 C00O 1 0.570539 0.447162 0.650687 11.00000 0.03161 0.04243 = 0.03603 0.01181 0.01410 0.00064 C00P 1 1.000761 0.794577 1.047116 11.00000 0.03357 0.03638 = 0.03452 0.00288 0.01972 -0.00098 C00Q 1 0.594649 0.460238 0.739971 11.00000 0.03579 0.07323 = 0.04959 -0.00228 0.02971 -0.01041 AFIX 23 H00I 2 0.572166 0.516822 0.741494 11.00000 -1.20000 H00J 2 0.591741 0.385492 0.758737 11.00000 -1.20000 AFIX 0 C00R 1 0.893629 0.656370 0.931620 11.00000 0.04901 0.05870 = 0.04111 -0.00022 0.03238 -0.00602 AFIX 43 H00R 2 0.902929 0.685627 0.901120 11.00000 -1.20000 AFIX 0 C00S 1 0.722275 0.634831 0.829927 11.00000 0.03762 0.03808 = 0.03663 -0.00219 0.01809 -0.00875 AFIX 43 H00S 2 0.731343 0.705672 0.819410 11.00000 -1.20000 AFIX 0 C00T 1 0.992872 0.663881 1.050065 11.00000 0.02895 0.03488 = 0.05258 0.00569 0.02145 0.00286 AFIX 23 H00K 2 1.002417 0.621960 1.021036 11.00000 -1.20000 H00O 2 1.018225 0.637741 1.107076 11.00000 -1.20000 AFIX 0 C00U 1 0.631478 0.123349 0.852283 11.00000 0.06204 0.04280 = 0.05091 0.00554 0.04317 0.00206 C00V 1 0.693976 0.430886 0.860875 11.00000 0.04056 0.04739 = 0.03931 -0.00069 0.02450 -0.00961 AFIX 43 H00V 2 0.683768 0.362153 0.871731 11.00000 -1.20000 AFIX 0 C00W 1 0.570539 0.092878 0.690712 11.00000 0.05652 0.03742 = 0.05364 0.00881 0.04245 0.00813 C00X 1 0.594908 -0.097541 0.781229 11.00000 0.04599 0.04968 = 0.04276 0.00532 0.02944 0.00047 AFIX 6 O00Y 6 0.848230 -0.152149 1.079965 11.00000 0.07646 0.09533 = 0.12112 0.03746 0.06155 0.01505 H00T 2 0.864092 -0.212814 1.110149 11.00000 -1.50000 H00U 2 0.815309 -0.175053 1.038859 11.00000 -1.50000 AFIX 0 C00Z 1 0.685776 0.137754 0.794111 11.00000 0.05975 0.05157 = 0.04240 -0.01526 0.03870 -0.01507 N010 5 0.715762 0.201956 0.799199 11.00000 0.11045 0.07537 = 0.08331 -0.03345 0.07801 -0.04940 C011 1 0.922047 0.595341 1.057039 11.00000 0.03690 0.06605 = 0.03142 0.01599 0.01371 -0.00571 AFIX 43 H011 2 0.950634 0.582576 1.113334 11.00000 -1.20000 AFIX 0 N012 5 0.627300 0.184572 0.890685 11.00000 0.10014 0.06421 = 0.07272 -0.00573 0.06817 0.00547 C013 1 0.867315 0.572019 1.021008 11.00000 0.03970 0.07375 = 0.03538 0.01130 0.02197 -0.01278 AFIX 43 H013 2 0.858890 0.543295 1.052699 11.00000 -1.20000 AFIX 0 N014 5 0.570533 -0.177076 0.776631 11.00000 0.07231 0.07792 = 0.07977 0.01116 0.04831 -0.02224 C015 1 0.703487 -0.049677 0.882208 11.00000 0.05442 0.06027 = 0.04460 -0.00192 0.03262 0.00161 N016 5 0.741961 -0.097272 0.938401 11.00000 0.07987 0.11570 = 0.04760 0.01431 0.02444 0.03458 AFIX 6 O1 6 0.500000 0.640977 0.750000 10.50000 0.07166 0.05165 = 0.12299 0.00000 0.05952 0.00000 H1 2 0.516779 0.690789 0.742969 10.50000 -1.50000 AFIX 0 HKLF 4 REM bcebpy-cocn_a.res in C2/c REM wR2 = 0.0860, GooF = S = 1.083, Restrained GooF = 1.083 for all data REM R1 = 0.0357 for 5051 Fo > 4sig(Fo) and 0.0539 for all 6559 data REM 387 parameters refined using 0 restraints END WGHT 0.0398 2.3848 REM Highest difference peak 0.977, deepest hole -0.586, 1-sigma level 0.118 Q1 1 0.3990 0.4370 0.4998 11.00000 0.05 0.98 Q2 1 0.9204 0.8426 0.9814 11.00000 0.05 0.56 Q3 1 0.3362 0.3868 0.5017 11.00000 0.05 0.50 Q4 1 0.6803 0.2331 0.7722 11.00000 0.05 0.50 Q5 1 0.4201 0.3576 0.4910 11.00000 0.05 0.49 Q6 1 0.8026 0.5613 0.9176 11.00000 0.05 0.48 Q7 1 0.9613 0.6441 1.0263 11.00000 0.05 0.45 Q8 1 0.6228 -0.0006 0.7181 11.00000 0.05 0.43 Q9 1 0.3972 0.4546 0.5666 11.00000 0.05 0.41 Q10 1 0.3005 0.3103 0.4641 11.00000 0.05 0.39 Q11 1 0.4893 0.6808 0.6976 11.00000 0.05 0.38 Q12 1 0.5412 0.6421 0.8198 11.00000 0.05 0.37 Q13 1 0.2748 0.6617 0.2428 11.00000 0.05 0.37 Q14 1 0.5000 0.5241 0.7500 10.50000 0.05 0.37 Q15 1 0.6767 0.2596 0.7288 11.00000 0.05 0.37 Q16 1 0.6428 0.5774 0.7971 11.00000 0.05 0.36 Q17 1 0.4204 0.5465 0.4833 11.00000 0.05 0.36 Q18 1 0.8799 0.4976 0.9416 11.00000 0.05 0.36 Q19 1 0.7799 -0.0455 0.9770 11.00000 0.05 0.36 Q20 1 0.9587 0.5247 0.9435 11.00000 0.05 0.35 Q21 1 0.2853 0.3312 0.4777 11.00000 0.05 0.35 Q22 1 0.4348 0.4911 0.5652 11.00000 0.05 0.35 Q23 1 0.4390 0.2182 0.5365 11.00000 0.05 0.35 Q24 1 0.6046 0.0193 0.7557 11.00000 0.05 0.34 Q25 1 0.9415 0.5783 1.0310 11.00000 0.05 0.34 Q26 1 0.5380 0.5618 0.7989 11.00000 0.05 0.34 Q27 1 0.4602 0.5269 0.5113 11.00000 0.05 0.34 Q28 1 0.9994 0.5206 1.0083 11.00000 0.05 0.33 Q29 1 1.0586 0.9236 1.0571 11.00000 0.05 0.33 Q30 1 1.0216 0.5590 1.0181 11.00000 0.05 0.33 ; _shelx_res_checksum 46888 _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 1.287 _oxdiff_exptl_absorpt_empirical_full_min 0.797 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 Eu01 Eu 0.42372(2) 0.44771(2) 0.48897(2) 0.03188(8) Uani 1 1 d . . . . . Co02 Co 0.63797(2) 0.02493(4) 0.78679(3) 0.03413(13) Uani 1 1 d . . . . . O003 O 0.34209(11) 0.3307(2) 0.38250(17) 0.0506(7) Uani 1 1 d . . . . . H00A H 0.321657 0.316120 0.395851 0.076 Uiso 1 1 d R U . . . H00B H 0.352817 0.261665 0.380498 0.076 Uiso 1 1 d R U . . . O004 O 0.60220(12) 0.4612(2) 0.63521(17) 0.0478(7) Uani 1 1 d . . . . . N005 N 0.65409(14) 0.4987(3) 0.7972(2) 0.0389(7) Uani 1 1 d . . . . . N006 N 0.93471(13) 0.6360(3) 1.0124(2) 0.0363(7) Uani 1 1 d . . . . . O007 O 1.04549(12) 0.8222(2) 1.06344(19) 0.0525(8) Uani 1 1 d . . . . . O008 O 0.43065(13) 0.2611(3) 0.5503(2) 0.0612(9) Uani 1 1 d . . . . . H00C H 0.427238 0.270378 0.588615 0.092 Uiso 1 1 d R U . . . H00D H 0.465068 0.230278 0.579546 0.092 Uiso 1 1 d R U . . . O009 O 0.51959(12) 0.4234(3) 0.6016(2) 0.0617(9) Uani 1 1 d . . . . . O00A O 0.96251(12) 0.8602(2) 1.02984(19) 0.0505(7) Uani 1 1 d . . . . . C00B C 0.64363(16) -0.0677(3) 0.7185(3) 0.0368(9) Uani 1 1 d . . . . . O00D O 0.33934(14) 0.5600(3) 0.4292(2) 0.0578(8) Uani 1 1 d . . . . . H00E H 0.343520 0.606877 0.467132 0.087 Uiso 1 1 d R U . . . H00F H 0.310250 0.513697 0.413002 0.087 Uiso 1 1 d R U . . . N00E N 0.64791(15) -0.1239(3) 0.6788(2) 0.0532(9) Uani 1 1 d . . . . . C00F C 0.76462(16) 0.5630(3) 0.8934(2) 0.0334(8) Uani 1 1 d . . . . . O00G O 0.42405(17) 0.4929(4) 0.5996(2) 0.0827(11) Uani 1 1 d . . . . . H00G H 0.420148 0.576014 0.604950 0.124 Uiso 1 1 d R U . . . H00H H 0.459752 0.478619 0.655522 0.124 Uiso 1 1 d R U . . . O00H O 0.26838(16) 0.5998(4) 0.2680(2) 0.0805(11) Uani 1 1 d G . . . . H00P H 0.288123 0.590051 0.319726 0.121 Uiso 1 1 d G U . . . H00Q H 0.233765 0.591270 0.243963 0.121 Uiso 1 1 d G U . . . C00I C 0.82474(16) 0.5913(3) 0.9375(2) 0.0342(8) Uani 1 1 d . . . . . O00J O 0.500000 0.3272(8) 0.750000 0.113(2) Uani 1 2 d GS T P . . H00W H 0.529329 0.285184 0.782124 0.169 Uiso 0.5 1 d G U P . . N00K N 0.52953(19) 0.1296(4) 0.6335(3) 0.0674(12) Uani 1 1 d . . . . . C00L C 0.66738(18) 0.6016(4) 0.7830(3) 0.0457(10) Uani 1 1 d . . . . . H00L H 0.639012 0.650289 0.740866 0.055 Uiso 1 1 calc R U . . . C00M C 0.83930(17) 0.6357(4) 0.8934(2) 0.0424(10) Uani 1 1 d . . . . . H00M H 0.811536 0.651196 0.837329 0.051 Uiso 1 1 calc R U . . . C00N C 0.74960(17) 0.4615(3) 0.9102(2) 0.0415(10) Uani 1 1 d . . . . . H00N H 0.777027 0.414232 0.954546 0.050 Uiso 1 1 calc R U . . . C00O C 0.57054(17) 0.4472(3) 0.6507(3) 0.0426(10) Uani 1 1 d . . . . . C00P C 1.00076(16) 0.7946(3) 1.0471(2) 0.0367(9) Uani 1 1 d . . . . . C00Q C 0.59465(18) 0.4602(4) 0.7400(3) 0.0514(11) Uani 1 1 d . . . . . H00I H 0.572166 0.516822 0.741494 0.062 Uiso 1 1 calc R U . . . H00J H 0.591741 0.385492 0.758737 0.062 Uiso 1 1 calc R U . . . C00R C 0.89363(18) 0.6564(4) 0.9316(3) 0.0473(10) Uani 1 1 d . . . . . H00R H 0.902929 0.685627 0.901120 0.057 Uiso 1 1 calc R U . . . C00S C 0.72227(17) 0.6348(3) 0.8299(2) 0.0420(9) Uani 1 1 d . . . . . H00S H 0.731343 0.705672 0.819410 0.050 Uiso 1 1 calc R U . . . C00T C 0.99287(16) 0.6639(3) 1.0501(3) 0.0426(10) Uani 1 1 d . . . . . H00K H 1.002417 0.621960 1.021036 0.051 Uiso 1 1 calc R U . . . H00O H 1.018225 0.637741 1.107076 0.051 Uiso 1 1 calc R U . . . C00U C 0.63148(19) 0.1233(4) 0.8523(3) 0.0471(10) Uani 1 1 d . . . . . C00V C 0.69398(18) 0.4309(4) 0.8609(3) 0.0435(10) Uani 1 1 d . . . . . H00V H 0.683768 0.362153 0.871731 0.052 Uiso 1 1 calc R U . . . C00W C 0.5705(2) 0.0929(4) 0.6907(3) 0.0442(10) Uani 1 1 d . . . . . C00X C 0.59491(18) -0.0975(4) 0.7812(3) 0.0457(10) Uani 1 1 d . . . . . O00Y O 0.84823(19) -0.1521(4) 1.0800(3) 0.0997(14) Uani 1 1 d G . . . . H00T H 0.864092 -0.212814 1.110149 0.150 Uiso 1 1 d G U . . . H00U H 0.815309 -0.175053 1.038859 0.150 Uiso 1 1 d G U . . . C00Z C 0.68578(19) 0.1378(4) 0.7941(3) 0.0471(10) Uani 1 1 d . . . . . N010 N 0.7158(2) 0.2020(4) 0.7992(3) 0.0784(14) Uani 1 1 d . . . . . C011 C 0.92205(18) 0.5953(4) 1.0570(3) 0.0512(11) Uani 1 1 d . . . . . H011 H 0.950634 0.582576 1.113334 0.061 Uiso 1 1 calc R U . . . N012 N 0.6273(2) 0.1846(4) 0.8907(3) 0.0700(12) Uani 1 1 d . . . . . C013 C 0.86731(18) 0.5720(4) 1.0210(3) 0.0515(11) Uani 1 1 d . . . . . H013 H 0.858890 0.543295 1.052699 0.062 Uiso 1 1 calc R U . . . N014 N 0.57053(19) -0.1771(4) 0.7766(3) 0.0775(13) Uani 1 1 d . . . . . C015 C 0.7035(2) -0.0497(4) 0.8822(3) 0.0528(11) Uani 1 1 d . . . . . N016 N 0.7420(2) -0.0973(5) 0.9384(3) 0.0939(16) Uani 1 1 d . . . . . O1 O 0.500000 0.6410(5) 0.750000 0.0850(17) Uani 1 2 d GS T P . . H1 H 0.516779 0.690789 0.742969 0.127 Uiso 0.5 1 d G U P . . 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 Eu01 0.02683(12) 0.03113(12) 0.03345(12) 0.00205(8) 0.01773(10) 0.00106(7) Co02 0.0387(3) 0.0328(3) 0.0350(3) 0.0018(2) 0.0258(3) 0.0012(2) O003 0.0352(16) 0.0476(17) 0.059(2) -0.0120(14) 0.0263(16) -0.0043(13) O004 0.0416(18) 0.063(2) 0.0373(16) 0.0061(13) 0.0248(15) -0.0016(14) N005 0.0326(19) 0.048(2) 0.0344(19) -0.0027(16) 0.0213(17) -0.0055(15) N006 0.0325(18) 0.0334(17) 0.0370(19) 0.0020(14) 0.0200(17) -0.0029(13) O007 0.0344(17) 0.0514(18) 0.070(2) 0.0136(15) 0.0333(17) -0.0006(13) O008 0.0498(19) 0.0568(19) 0.081(2) 0.0313(17) 0.0443(19) 0.0131(15) O009 0.0249(17) 0.069(2) 0.0511(19) 0.0163(16) 0.0069(15) -0.0059(14) O00A 0.0449(18) 0.0356(16) 0.072(2) 0.0066(14) 0.0384(18) 0.0071(13) C00B 0.028(2) 0.035(2) 0.040(2) -0.0005(17) 0.0187(19) -0.0003(16) O00D 0.050(2) 0.058(2) 0.077(2) -0.0031(16) 0.046(2) 0.0072(14) N00E 0.046(2) 0.051(2) 0.061(2) -0.0193(19) 0.034(2) -0.0033(17) C00F 0.035(2) 0.035(2) 0.029(2) -0.0058(16) 0.0204(19) -0.0079(16) O00G 0.094(3) 0.109(3) 0.057(2) -0.001(2) 0.054(2) -0.004(2) O00H 0.043(2) 0.109(3) 0.072(3) 0.014(2) 0.029(2) 0.000(2) C00I 0.035(2) 0.0323(19) 0.031(2) -0.0016(16) 0.0192(19) -0.0045(16) O00J 0.110(6) 0.146(7) 0.087(5) 0.000 0.066(5) 0.000 N00K 0.064(3) 0.069(3) 0.068(3) 0.026(2) 0.042(3) 0.028(2) C00L 0.039(3) 0.045(2) 0.044(3) 0.006(2) 0.023(2) 0.0050(19) C00M 0.037(2) 0.057(3) 0.028(2) -0.0005(18) 0.019(2) -0.0074(19) C00N 0.037(2) 0.042(2) 0.033(2) 0.0041(17) 0.018(2) -0.0061(18) C00O 0.032(2) 0.042(2) 0.036(2) 0.0118(18) 0.014(2) 0.0006(17) C00P 0.034(2) 0.036(2) 0.035(2) 0.0029(16) 0.020(2) -0.0010(17) C00Q 0.036(2) 0.073(3) 0.050(3) -0.002(2) 0.030(2) -0.010(2) C00R 0.049(3) 0.059(3) 0.041(3) 0.000(2) 0.032(2) -0.006(2) C00S 0.038(2) 0.038(2) 0.037(2) -0.0022(18) 0.018(2) -0.0087(18) C00T 0.029(2) 0.035(2) 0.053(3) 0.0057(18) 0.021(2) 0.0029(17) C00U 0.062(3) 0.043(2) 0.051(3) 0.006(2) 0.043(3) 0.002(2) C00V 0.041(3) 0.047(2) 0.039(2) -0.0007(19) 0.025(2) -0.0096(19) C00W 0.057(3) 0.037(2) 0.054(3) 0.009(2) 0.042(3) 0.008(2) C00X 0.046(3) 0.050(3) 0.043(3) 0.005(2) 0.029(2) 0.000(2) O00Y 0.076(3) 0.095(3) 0.121(4) 0.037(3) 0.062(3) 0.015(2) C00Z 0.060(3) 0.052(3) 0.042(2) -0.015(2) 0.039(2) -0.015(2) N010 0.110(4) 0.075(3) 0.083(3) -0.033(2) 0.078(3) -0.049(3) C011 0.037(2) 0.066(3) 0.031(2) 0.016(2) 0.014(2) -0.006(2) N012 0.100(4) 0.064(3) 0.073(3) -0.006(2) 0.068(3) 0.005(2) C013 0.040(3) 0.074(3) 0.035(2) 0.011(2) 0.022(2) -0.013(2) N014 0.072(3) 0.078(3) 0.080(3) 0.011(2) 0.048(3) -0.022(2) C015 0.054(3) 0.060(3) 0.045(3) -0.002(2) 0.033(3) 0.002(2) N016 0.080(4) 0.116(4) 0.048(3) 0.014(3) 0.024(3) 0.035(3) O1 0.072(4) 0.052(3) 0.123(5) 0.000 0.060(4) 0.000 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' 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 O003 Eu01 O004 79.29(10) . 5_666 ? O007 Eu01 O003 74.40(9) 4_646 . ? O007 Eu01 O004 72.24(10) 4_646 5_666 ? O007 Eu01 O008 78.76(10) 4_646 . ? O007 Eu01 O00A 117.47(9) 4_646 8_465 ? O007 Eu01 O00D 135.20(11) 4_646 . ? O007 Eu01 O00G 147.85(13) 4_646 . ? O008 Eu01 O003 72.22(11) . . ? O008 Eu01 O004 143.75(11) . 5_666 ? O009 Eu01 O003 139.50(10) . . ? O009 Eu01 O004 117.62(11) . 5_666 ? O009 Eu01 O007 76.69(12) . 4_646 ? O009 Eu01 O008 74.82(10) . . ? O009 Eu01 O00A 74.01(11) . 8_465 ? O009 Eu01 O00D 146.55(12) . . ? O009 Eu01 O00G 80.45(14) . . ? O00A Eu01 O003 145.42(10) 8_465 . ? O00A Eu01 O004 74.71(10) 8_465 5_666 ? O00A Eu01 O008 139.69(11) 8_465 . ? O00A Eu01 O00D 80.08(10) 8_465 . ? O00A Eu01 O00G 76.57(12) 8_465 . ? O00D Eu01 O003 71.05(11) . . ? O00D Eu01 O004 74.05(10) . 5_666 ? O00D Eu01 O008 115.51(10) . . ? O00G Eu01 O003 111.39(12) . . ? O00G Eu01 O004 139.36(13) . 5_666 ? O00G Eu01 O008 73.61(13) . . ? O00G Eu01 O00D 73.16(13) . . ? C00B Co02 C00U 177.55(16) . . ? C00B Co02 C00W 89.51(17) . . ? C00B Co02 C00Z 88.73(16) . . ? C00B Co02 C015 89.94(17) . . ? C00U Co02 C00W 88.71(18) . . ? C00U Co02 C015 91.91(18) . . ? C00W Co02 C015 177.23(19) . . ? C00X Co02 C00B 87.70(17) . . ? C00X Co02 C00U 93.96(18) . . ? C00X Co02 C00W 89.27(18) . . ? C00X Co02 C00Z 174.93(19) . . ? C00X Co02 C015 88.00(19) . . ? C00Z Co02 C00U 89.72(17) . . ? C00Z Co02 C00W 94.30(19) . . ? C00Z Co02 C015 88.4(2) . . ? Eu01 O003 H00A 110.4 . . ? Eu01 O003 H00B 109.8 . . ? H00A O003 H00B 103.6 . . ? C00O O004 Eu01 125.8(3) . 5_666 ? C00L N005 C00Q 118.7(3) . . ? C00V N005 C00L 120.8(3) . . ? C00V N005 C00Q 120.5(3) . . ? C00R N006 C00T 118.5(3) . . ? C011 N006 C00R 119.9(4) . . ? C011 N006 C00T 121.6(3) . . ? C00P O007 Eu01 138.5(3) . 4_656 ? Eu01 O008 H00C 111.5 . . ? Eu01 O008 H00D 111.4 . . ? H00C O008 H00D 102.4 . . ? C00O O009 Eu01 157.9(3) . . ? C00P O00A Eu01 145.5(2) . 8_566 ? N00E C00B Co02 178.8(4) . . ? Eu01 O00D H00E 111.6 . . ? Eu01 O00D H00F 112.0 . . ? H00E O00D H00F 102.2 . . ? C00N C00F C00I 121.4(4) . . ? C00N C00F C00S 118.5(4) . . ? C00S C00F C00I 119.9(3) . . ? Eu01 O00G H00G 113.8 . . ? Eu01 O00G H00H 115.6 . . ? H00G O00G H00H 98.6 . . ? H00P O00H H00Q 109.4 . . ? C00M C00I C00F 119.4(3) . . ? C00M C00I C013 117.9(4) . . ? C013 C00I C00F 122.7(3) . . ? H00W O00J H00W 111.4 . 2_656 ? N005 C00L H00L 119.9 . . ? N005 C00L C00S 120.3(4) . . ? C00S C00L H00L 119.9 . . ? C00I C00M H00M 120.0 . . ? C00R C00M C00I 120.0(4) . . ? C00R C00M H00M 120.0 . . ? C00F C00N H00N 120.3 . . ? C00V C00N C00F 119.4(4) . . ? C00V C00N H00N 120.3 . . ? O004 C00O C00Q 119.0(4) . . ? O009 C00O O004 127.8(4) . . ? O009 C00O C00Q 113.2(4) . . ? O007 C00P O00A 128.3(4) . . ? O007 C00P C00T 114.9(3) . . ? O00A C00P C00T 116.8(3) . . ? N005 C00Q C00O 113.1(3) . . ? N005 C00Q H00I 109.0 . . ? N005 C00Q H00J 109.0 . . ? C00O C00Q H00I 109.0 . . ? C00O C00Q H00J 109.0 . . ? H00I C00Q H00J 107.8 . . ? N006 C00R C00M 121.7(4) . . ? N006 C00R H00R 119.1 . . ? C00M C00R H00R 119.1 . . ? C00F C00S H00S 120.0 . . ? C00L C00S C00F 120.0(4) . . ? C00L C00S H00S 120.0 . . ? N006 C00T C00P 111.5(3) . . ? N006 C00T H00K 109.3 . . ? N006 C00T H00O 109.3 . . ? C00P C00T H00K 109.3 . . ? C00P C00T H00O 109.3 . . ? H00K C00T H00O 108.0 . . ? N012 C00U Co02 178.6(4) . . ? N005 C00V C00N 120.8(4) . . ? N005 C00V H00V 119.6 . . ? C00N C00V H00V 119.6 . . ? N00K C00W Co02 177.5(4) . . ? N014 C00X Co02 175.2(4) . . ? H00T O00Y H00U 104.5 . . ? N010 C00Z Co02 177.4(5) . . ? N006 C011 H011 119.6 . . ? N006 C011 C013 120.7(4) . . ? C013 C011 H011 119.6 . . ? C00I C013 H013 120.1 . . ? C011 C013 C00I 119.8(4) . . ? C011 C013 H013 120.1 . . ? N016 C015 Co02 178.1(6) . . ? H1 O1 H1 96.2 . 2_656 ? 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 Eu01 O003 2.431(3) . ? Eu01 O004 2.439(3) 5_666 ? Eu01 O007 2.371(3) 4_646 ? Eu01 O008 2.431(3) . ? Eu01 O009 2.338(3) . ? Eu01 O00A 2.376(3) 8_465 ? Eu01 O00D 2.419(3) . ? Eu01 O00G 2.407(3) . ? Co02 C00B 1.898(4) . ? Co02 C00U 1.902(4) . ? Co02 C00W 1.903(5) . ? Co02 C00X 1.889(4) . ? Co02 C00Z 1.900(4) . ? Co02 C015 1.907(5) . ? O003 H00A 0.8681 . ? O003 H00B 0.8665 . ? O004 C00O 1.241(5) . ? N005 C00L 1.343(5) . ? N005 C00Q 1.478(5) . ? N005 C00V 1.339(5) . ? N006 C00R 1.339(5) . ? N006 C00T 1.468(5) . ? N006 C011 1.330(5) . ? O007 C00P 1.242(4) . ? O008 H00C 0.8956 . ? O008 H00D 0.8933 . ? O009 C00O 1.240(5) . ? O00A C00P 1.246(4) . ? C00B N00E 1.136(5) . ? O00D H00E 0.9041 . ? O00D H00F 0.9037 . ? C00F C00I 1.491(5) . ? C00F C00N 1.379(5) . ? C00F C00S 1.387(5) . ? O00G H00G 0.9706 . ? O00G H00H 0.9817 . ? O00H H00P 0.8506 . ? O00H H00Q 0.8497 . ? C00I C00M 1.379(5) . ? C00I C013 1.381(6) . ? O00J H00W 0.85(18) 2_656 ? O00J H00W 0.8498 . ? N00K C00W 1.128(5) . ? C00L H00L 0.9300 . ? C00L C00S 1.363(5) . ? C00M H00M 0.9300 . ? C00M C00R 1.344(6) . ? C00N H00N 0.9300 . ? C00N C00V 1.369(6) . ? C00O C00Q 1.532(6) . ? C00P C00T 1.517(5) . ? C00Q H00I 0.9700 . ? C00Q H00J 0.9700 . ? C00R H00R 0.9300 . ? C00S H00S 0.9300 . ? C00T H00K 0.9700 . ? C00T H00O 0.9700 . ? C00U N012 1.146(5) . ? C00V H00V 0.9300 . ? C00X N014 1.147(5) . ? O00Y H00T 0.8500 . ? O00Y H00U 0.8498 . ? C00Z N010 1.138(5) . ? C011 H011 0.9300 . ? C011 C013 1.371(6) . ? C013 H013 0.9300 . ? C015 N016 1.141(6) . ? O1 H1 0.8499 . ? O1 H1 0.85(13) 2_656 ? 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 Eu01 O004 C00O O009 36.0(6) 5_666 . . . ? Eu01 O004 C00O C00Q -143.6(3) 5_666 . . . ? Eu01 O007 C00P O00A -46.2(7) 4_656 . . . ? Eu01 O007 C00P C00T 134.8(3) 4_656 . . . ? Eu01 O009 C00O O004 -61.0(11) . . . . ? Eu01 O009 C00O C00Q 118.6(8) . . . . ? Eu01 O00A C00P O007 15.3(8) 8_566 . . . ? Eu01 O00A C00P C00T -165.6(3) 8_566 . . . ? O004 C00O C00Q N005 4.7(5) . . . . ? N005 C00L C00S C00F -0.8(6) . . . . ? N006 C011 C013 C00I -0.3(7) . . . . ? O007 C00P C00T N006 -167.1(3) . . . . ? O009 C00O C00Q N005 -174.9(4) . . . . ? O00A C00P C00T N006 13.7(5) . . . . ? C00F C00I C00M C00R -176.8(4) . . . . ? C00F C00I C013 C011 177.2(4) . . . . ? C00F C00N C00V N005 -0.6(6) . . . . ? C00I C00F C00N C00V -171.2(4) . . . . ? C00I C00F C00S C00L 171.9(4) . . . . ? C00I C00M C00R N006 -0.6(6) . . . . ? C00L N005 C00Q C00O 59.4(5) . . . . ? C00L N005 C00V C00N -3.7(6) . . . . ? C00M C00I C013 C011 -1.0(6) . . . . ? C00N C00F C00I C00M 137.3(4) . . . . ? C00N C00F C00I C013 -40.8(6) . . . . ? C00N C00F C00S C00L -3.3(6) . . . . ? C00Q N005 C00L C00S -174.1(4) . . . . ? C00Q N005 C00V C00N 174.7(4) . . . . ? C00R N006 C00T C00P 64.5(5) . . . . ? C00R N006 C011 C013 1.1(6) . . . . ? C00S C00F C00I C00M -37.8(5) . . . . ? C00S C00F C00I C013 144.1(4) . . . . ? C00S C00F C00N C00V 4.0(6) . . . . ? C00T N006 C00R C00M -178.4(4) . . . . ? C00T N006 C011 C013 178.7(4) . . . . ? C00V N005 C00L C00S 4.4(6) . . . . ? C00V N005 C00Q C00O -119.1(4) . . . . ? C011 N006 C00R C00M -0.7(6) . . . . ? C011 N006 C00T C00P -113.2(4) . . . . ? C013 C00I C00M C00R 1.4(6) . . . . ?