#------------------------------------------------------------------------------ #$Date: 2020-06-04 04:41:58 +0300 (Thu, 04 Jun 2020) $ #$Revision: 252627 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240599.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_7240599 loop_ _publ_author_name 'Bo, Qi-Bing' 'Wang, Jia-Yin' 'Shi, Yang' 'Tao, Dong-Liang' 'Yin, Guo-Yin' _publ_section_title ; 2D chain layer versus 1D chain: rigid aromatic benzoate disassembling flexible alicyclic dicarboxylate-based lanthanide coordination polymers with enhanced photoluminescence and characteristic behavior of single-molecule magnet. ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00583E _journal_year 2020 _chemical_formula_moiety 'C12 H11 Eu O7' _chemical_formula_sum 'C12 H11 Eu O7' _chemical_formula_weight 419.17 _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 _atom_sites_solution_primary direct _audit_creation_date 2019-11-02 _audit_creation_method ; Olex2 1.2-alpha (compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261) ; _audit_update_record ; 2019-11-02 deposited with the CCDC. 2020-06-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 148.00(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.802(3) _cell_length_b 7.5145(3) _cell_length_c 23.844(6) _cell_measurement_reflns_used 4053 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.9250 _cell_measurement_theta_min 4.2090 _cell_volume 1310(2) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SIR2004 (Burla et al., 2007)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0355 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.999 _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 35.00 88.00 1.00 5.78 -- 15.86 178.00 -30.00 53 2 \w -1.00 83.00 1.00 5.78 -- 15.86 57.00 90.00 84 3 \w -3.00 85.00 1.00 5.78 -- 15.86 37.00 -30.00 88 4 \w -1.00 83.00 1.00 5.78 -- 15.86 57.00 30.00 84 5 \w -51.00 19.00 1.00 5.78 -- 15.86 -57.00 0.00 70 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0585106000 _diffrn_orient_matrix_UB_12 0.0054795000 _diffrn_orient_matrix_UB_13 0.0523618000 _diffrn_orient_matrix_UB_21 -0.0659178000 _diffrn_orient_matrix_UB_22 -0.0459589000 _diffrn_orient_matrix_UB_23 -0.0160263000 _diffrn_orient_matrix_UB_31 0.0405648000 _diffrn_orient_matrix_UB_32 -0.0823155000 _diffrn_orient_matrix_UB_33 0.0123276000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_av_unetI/netI 0.0361 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 9623 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.371 _diffrn_reflns_theta_min 3.154 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 4.814 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.85210 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear whiteish white' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier whiteish _exptl_crystal_colour_primary white _exptl_crystal_density_diffrn 2.124 _exptl_crystal_description needle _exptl_crystal_F_000 808 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.642 _refine_diff_density_min -0.657 _refine_diff_density_rms 0.108 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 182 _refine_ls_number_reflns 2678 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.0281 _refine_ls_R_factor_gt 0.0213 _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^)+(0.0169P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0443 _refine_ls_wR_factor_ref 0.0470 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2327 _reflns_number_total 2678 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 180502_bqb_l2a_a.res in P2(1)/c REM Old TITL 180502_BQB_L2A in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.061, Rweak 0.086, Alpha 0.071, Orientation as input REM Formula found by SHELXT: C12 O7 I CELL 0.71073 13.8024 7.5145 23.8442 90 147.996 90 ZERR 4 0.0032 0.0003 0.0055 0 0.058 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Eu O UNIT 48 44 4 28 L.S. 100 PLAN 10 BOND $H list 4 htab MORE -1 CONF fmap 2 acta SHEL 999 0.8 REM REM REM WGHT 0.016900 FVAR 0.38931 EU1 3 0.395570 0.558810 0.203791 11.00000 0.01500 0.01187 = 0.01585 -0.00013 0.01220 -0.00030 O3 4 0.599664 0.351314 0.348417 11.00000 0.01937 0.01410 = 0.01763 -0.00062 0.01399 -0.00057 O1 4 0.665714 0.724036 0.359019 11.00000 0.01690 0.01966 = 0.01441 -0.00261 0.01123 -0.00311 O2 4 0.806616 0.941023 0.471344 11.00000 0.03268 0.01521 = 0.02370 -0.00166 0.02187 -0.00272 O7 4 0.158180 0.415572 0.140946 11.00000 0.02801 0.02270 = 0.03068 -0.00725 0.02467 -0.00754 AFIX 7 H7A 2 0.201177 0.383834 0.193986 11.00000 -1.50000 H7B 2 0.119651 0.323224 0.104593 11.00000 -1.50000 AFIX 0 O5 4 0.594126 0.497928 0.227708 11.00000 0.03449 0.02503 = 0.04240 -0.00134 0.03441 -0.00015 O4 4 0.868700 0.266766 0.450355 11.00000 0.01968 0.01892 = 0.02213 -0.00056 0.01577 0.00117 O6 4 0.661513 0.216541 0.239331 11.00000 0.03506 0.02282 = 0.03643 0.00737 0.03235 0.00562 C1 1 0.773773 0.777177 0.449807 11.00000 0.01644 0.02019 = 0.02023 -0.00203 0.01504 -0.00186 C2 1 0.774072 0.355650 0.437122 11.00000 0.02251 0.01142 = 0.01695 0.00251 0.01540 0.00094 C4 1 0.867511 0.453321 0.529391 11.00000 0.02923 0.01612 = 0.01864 0.00397 0.01807 0.00402 AFIX 13 H4 2 0.980219 0.396736 0.597971 11.00000 -1.20000 AFIX 0 C3 1 0.865527 0.655198 0.534231 11.00000 0.03068 0.01601 = 0.01617 0.00013 0.01794 0.00160 AFIX 13 H3 2 0.977053 0.704297 0.605686 11.00000 -1.20000 AFIX 0 C6 1 0.646256 0.379846 0.219691 11.00000 0.01765 0.02575 = 0.01662 -0.00048 0.01377 -0.00283 C5 1 0.756905 0.539015 0.520231 11.00000 0.05701 0.02780 = 0.04236 0.00285 0.04569 0.00336 AFIX 23 H5A 2 0.800131 0.527721 0.579744 11.00000 -1.20000 H5B 2 0.624982 0.538385 0.451359 11.00000 -1.20000 AFIX 0 C7 1 0.694810 0.435390 0.185523 11.00000 0.02445 0.02821 = 0.02330 0.00146 0.02017 -0.00249 C8 1 0.757060 0.316322 0.177000 11.00000 0.05502 0.04084 = 0.05623 -0.00156 0.05147 -0.00145 AFIX 43 H8 2 0.771565 0.197551 0.194139 11.00000 -1.20000 AFIX 0 C12 1 0.676352 0.612320 0.161112 11.00000 0.06593 0.03539 = 0.06626 0.00684 0.05971 0.00287 AFIX 43 H12 2 0.636638 0.695806 0.167704 11.00000 -1.20000 AFIX 0 C9 1 0.798802 0.369244 0.143390 11.00000 0.08430 0.07440 = 0.08342 -0.01683 0.08010 -0.01375 AFIX 43 H9 2 0.841567 0.287039 0.138345 11.00000 -1.20000 AFIX 0 C10 1 0.776435 0.543972 0.117650 11.00000 0.09595 0.09570 = 0.08460 -0.00594 0.08517 -0.02151 AFIX 43 H10 2 0.801929 0.580392 0.093719 11.00000 -1.20000 AFIX 0 C11 1 0.717054 0.664435 0.126970 11.00000 0.11409 0.05669 = 0.10920 0.01560 0.10388 -0.00389 AFIX 43 H11 2 0.703715 0.783142 0.110178 11.00000 -1.20000 AFIX 0 HKLF 4 REM 180502_bqb_l2a_a.res in P2(1)/c REM R1 = 0.0213 for 2327 Fo > 4sig(Fo) and 0.0281 for all 2678 data REM 182 parameters refined using 0 restraints END WGHT 0.0169 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, y-1/2, -z+1/2 HTAB O7 O1_$1 EQIV $2 x-1, -y+1/2, z-1/2 HTAB O7 O4_$2 REM Highest difference peak 0.642, deepest hole -0.657, 1-sigma level 0.108 Q1 1 0.0599 0.5024 0.1048 11.00000 0.05 0.64 Q2 1 0.4683 0.5567 0.2738 11.00000 0.05 0.48 Q3 1 0.3219 0.5734 0.1343 11.00000 0.05 0.47 Q4 1 0.2607 0.4751 0.1283 11.00000 0.05 0.45 Q5 1 0.7585 0.3571 0.2138 11.00000 0.05 0.44 Q6 1 0.8693 0.5549 0.5227 11.00000 0.05 0.42 Q7 1 0.6198 0.3318 0.2850 11.00000 0.05 0.42 Q8 1 0.2591 0.6568 0.1346 11.00000 0.05 0.41 Q9 1 0.5794 0.3245 0.3129 11.00000 0.05 0.39 Q10 1 0.5991 0.5838 0.2470 11.00000 0.05 0.38 REM The information below was added by Olex2. REM REM R1 = 0.0213 for 2327 Fo > 4sig(Fo) and 0.0281 for all 10905 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.64, deepest hole -0.66 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0281 REM R1_gt = 0.0213 REM wR_ref = 0.0470 REM GOOF = 1.062 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 10905 REM Reflections_gt = 2327 REM Parameters = n/a REM Hole = -0.66 REM Peak = 0.64 REM Flack = n/a ; _cod_data_source_file d0ce00583e2.cif _cod_data_source_block cpdc-bc-Eu _cod_original_cell_volume 1310.7(12) _cod_database_code 7240599 _shelxl_version_number 2013-2 _chemical_oxdiff_formula 'C H O Eu Ba' _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 99.69 _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,H) groups 2.a Rotating group: O7(H7A,H7B) 2.b Ternary CH refined with riding coordinates: C4(H4), C3(H3) 2.c Secondary CH2 refined with riding coordinates: C5(H5A,H5B) 2.d Aromatic/amide H refined with riding coordinates: C8(H8), C12(H12), C9(H9), C10(H10), C11(H11) ; _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 1.370 _oxdiff_exptl_absorpt_empirical_full_min 0.893 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 Eu1 Eu 0.39557(2) 0.55881(2) 0.20379(2) 0.01602(6) Uani 1 1 d . . . . . O3 O 0.5997(3) 0.3513(3) 0.34842(17) 0.0205(5) Uani 1 1 d . . . . . O1 O 0.6657(3) 0.7240(3) 0.35902(17) 0.0211(5) Uani 1 1 d . . . . . O2 O 0.8066(3) 0.9410(3) 0.47134(19) 0.0280(6) Uani 1 1 d . . . . . O7 O 0.1582(3) 0.4156(3) 0.1409(2) 0.0276(6) Uani 1 1 d . . . . . H7A H 0.2012 0.3838 0.1940 0.041 Uiso 1 1 d GR . . . . H7B H 0.1197 0.3232 0.1046 0.041 Uiso 1 1 d GR . . . . O5 O 0.5941(4) 0.4979(3) 0.2277(2) 0.0303(6) Uani 1 1 d . . . . . O4 O 0.8687(3) 0.2668(3) 0.45035(17) 0.0242(6) Uani 1 1 d . . . . . O6 O 0.6615(3) 0.2165(3) 0.23933(19) 0.0273(6) Uani 1 1 d . . . . . C1 C 0.7738(4) 0.7772(4) 0.4498(3) 0.0200(7) Uani 1 1 d . . . . . C2 C 0.7741(5) 0.3556(4) 0.4371(3) 0.0196(7) Uani 1 1 d . . . . . C4 C 0.8675(5) 0.4533(4) 0.5294(3) 0.0258(8) Uani 1 1 d . . . . . H4 H 0.9802 0.3967 0.5980 0.031 Uiso 1 1 calc R . . . . C3 C 0.8655(5) 0.6552(4) 0.5342(3) 0.0248(8) Uani 1 1 d . . . . . H3 H 0.9771 0.7043 0.6057 0.030 Uiso 1 1 calc R . . . . C6 C 0.6463(5) 0.3798(5) 0.2197(3) 0.0215(8) Uani 1 1 d . . . . . C5 C 0.7569(6) 0.5390(4) 0.5202(3) 0.0352(10) Uani 1 1 d . . . . . H5A H 0.8001 0.5277 0.5797 0.042 Uiso 1 1 calc R . . . . H5B H 0.6250 0.5384 0.4514 0.042 Uiso 1 1 calc R . . . . C7 C 0.6948(5) 0.4354(5) 0.1855(3) 0.0255(8) Uani 1 1 d . . . . . C8 C 0.7571(6) 0.3163(6) 0.1770(3) 0.0421(11) Uani 1 1 d . . . . . H8 H 0.7716 0.1976 0.1941 0.050 Uiso 1 1 calc R . . . . C12 C 0.6764(7) 0.6123(6) 0.1611(4) 0.0485(12) Uani 1 1 d . . . . . H12 H 0.6366 0.6958 0.1677 0.058 Uiso 1 1 calc R . . . . C9 C 0.7988(8) 0.3692(7) 0.1434(4) 0.0626(14) Uani 1 1 d . . . . . H9 H 0.8416 0.2870 0.1383 0.075 Uiso 1 1 calc R . . . . C10 C 0.7764(9) 0.5440(8) 0.1177(5) 0.0747(18) Uani 1 1 d . . . . . H10 H 0.8019 0.5804 0.0937 0.090 Uiso 1 1 calc R . . . . C11 C 0.7171(8) 0.6644(7) 0.1270(5) 0.0748(17) Uani 1 1 d . . . . . H11 H 0.7037 0.7831 0.1102 0.090 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 Eu1 0.01500(9) 0.01187(10) 0.01585(10) -0.00013(7) 0.01220(9) -0.00030(7) O3 0.0194(12) 0.0141(12) 0.0176(12) -0.0006(10) 0.0140(12) -0.0006(10) O1 0.0169(12) 0.0197(12) 0.0144(12) -0.0026(10) 0.0112(11) -0.0031(10) O2 0.0327(15) 0.0152(13) 0.0237(14) -0.0017(11) 0.0219(13) -0.0027(11) O7 0.0280(14) 0.0227(13) 0.0307(15) -0.0073(11) 0.0247(14) -0.0075(11) O5 0.0345(15) 0.0250(13) 0.0424(16) -0.0013(12) 0.0344(15) -0.0001(12) O4 0.0197(13) 0.0189(12) 0.0221(13) -0.0006(10) 0.0158(12) 0.0012(10) O6 0.0351(15) 0.0228(13) 0.0364(15) 0.0074(12) 0.0324(14) 0.0056(11) C1 0.0164(17) 0.0202(19) 0.0202(18) -0.0020(15) 0.0150(17) -0.0019(14) C2 0.0225(18) 0.0114(17) 0.0169(17) 0.0025(14) 0.0154(17) 0.0009(15) C4 0.029(2) 0.0161(18) 0.0186(18) 0.0040(15) 0.0181(18) 0.0040(15) C3 0.031(2) 0.0160(18) 0.0162(18) 0.0001(15) 0.0179(18) 0.0016(16) C6 0.0176(18) 0.0257(19) 0.0166(18) -0.0005(15) 0.0138(17) -0.0028(15) C5 0.057(3) 0.028(2) 0.042(2) 0.0028(18) 0.046(2) 0.0034(19) C7 0.0245(19) 0.028(2) 0.0233(19) 0.0015(16) 0.0202(18) -0.0025(16) C8 0.055(3) 0.041(2) 0.056(3) -0.002(2) 0.051(3) -0.001(2) C12 0.066(3) 0.035(2) 0.066(3) 0.007(2) 0.060(3) 0.003(2) C9 0.084(4) 0.074(4) 0.083(4) -0.017(3) 0.080(4) -0.014(3) C10 0.096(5) 0.096(5) 0.085(4) -0.006(4) 0.085(4) -0.022(4) C11 0.114(5) 0.057(3) 0.109(5) 0.016(3) 0.104(5) -0.004(3) 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' Eu Eu -0.1578 3.6682 '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 Eu1 Eu1 H7A 131.7 2_655 . ? O3 Eu1 Eu1 33.79(6) 2_655 2_655 ? O3 Eu1 Eu1 113.10(10) . 2_655 ? O3 Eu1 O3 140.70(5) . 2_655 ? O3 Eu1 O1 67.81(9) . 2_645 ? O3 Eu1 O1 131.59(7) 2_655 2_645 ? O3 Eu1 O2 117.18(10) . 2_645 ? O3 Eu1 O7 85.63(12) . . ? O3 Eu1 H7A 72.0 . . ? O3 Eu1 H7A 141.1 2_655 . ? O3 Eu1 O4 165.34(8) . 2_655 ? O3 Eu1 C1 109.30(9) 2_655 2_645 ? O3 Eu1 C1 92.65(11) . 2_645 ? O3 Eu1 C2 26.14(9) 2_655 2_655 ? O3 Eu1 C2 166.79(8) . 2_655 ? O1 Eu1 Eu1 156.41(5) 2_645 2_655 ? O1 Eu1 Eu1 39.09(5) . 2_655 ? O1 Eu1 O3 69.96(9) . 2_655 ? O1 Eu1 O3 74.02(12) . . ? O1 Eu1 O1 133.81(6) . 2_645 ? O1 Eu1 O2 146.60(9) . 2_645 ? O1 Eu1 O7 134.92(9) . . ? O1 Eu1 H7A 71.8 2_645 . ? O1 Eu1 H7A 119.7 . . ? O1 Eu1 O4 111.02(12) . 2_655 ? O1 Eu1 C1 147.15(9) . 2_645 ? O1 Eu1 C1 25.13(8) 2_645 2_645 ? O1 Eu1 C2 93.50(12) . 2_655 ? O1 Eu1 C2 120.94(9) 2_645 2_655 ? O2 Eu1 Eu1 120.47(6) 2_645 2_655 ? O2 Eu1 O3 86.80(7) 2_645 2_655 ? O2 Eu1 O1 49.89(7) 2_645 2_645 ? O2 Eu1 H7A 93.5 2_645 . ? O2 Eu1 O4 66.64(11) 2_645 2_655 ? O2 Eu1 C1 24.76(8) 2_645 2_645 ? O2 Eu1 C2 71.09(10) 2_645 2_655 ? O7 Eu1 Eu1 135.66(6) . 2_655 ? O7 Eu1 O3 131.63(9) . 2_655 ? O7 Eu1 O1 67.29(8) . 2_645 ? O7 Eu1 O2 78.47(12) . 2_645 ? O7 Eu1 H7A 16.7 . . ? O7 Eu1 O4 81.32(11) . 2_655 ? O7 Eu1 C1 71.47(10) . 2_645 ? O7 Eu1 C2 106.67(12) . 2_655 ? O5 Eu1 Eu1 84.39(7) . 2_655 ? O5 Eu1 O3 77.08(8) . 2_655 ? O5 Eu1 O3 79.44(10) . . ? O5 Eu1 O1 75.89(10) . . ? O5 Eu1 O1 72.48(8) . 2_645 ? O5 Eu1 O2 75.73(13) . 2_645 ? O5 Eu1 O7 139.76(8) . . ? O5 Eu1 H7A 140.5 . . ? O5 Eu1 O4 114.95(9) . 2_655 ? O5 Eu1 O6 148.11(10) . 2_655 ? O5 Eu1 C1 72.15(11) . 2_645 ? O5 Eu1 C2 93.51(11) . 2_655 ? O4 Eu1 Eu1 72.85(10) 2_655 2_655 ? O4 Eu1 O3 50.76(8) 2_655 2_655 ? O4 Eu1 O1 112.50(10) 2_655 2_645 ? O4 Eu1 H7A 93.9 2_655 . ? O4 Eu1 C1 89.50(12) 2_655 2_645 ? O4 Eu1 C2 25.42(8) 2_655 2_655 ? O6 Eu1 Eu1 69.90(6) 2_655 2_655 ? O6 Eu1 O3 90.40(7) 2_655 2_655 ? O6 Eu1 O3 93.26(8) 2_655 . ? O6 Eu1 O1 133.40(7) 2_655 2_645 ? O6 Eu1 O1 72.27(8) 2_655 . ? O6 Eu1 O2 133.45(10) 2_655 2_645 ? O6 Eu1 O7 69.19(9) 2_655 . ? O6 Eu1 H7A 61.8 2_655 . ? O6 Eu1 O4 75.92(9) 2_655 2_655 ? O6 Eu1 C1 139.59(9) 2_655 2_645 ? O6 Eu1 C2 86.85(9) 2_655 2_655 ? C1 Eu1 Eu1 141.40(7) 2_645 2_655 ? C1 Eu1 H7A 82.3 2_645 . ? C2 Eu1 Eu1 54.64(10) 2_655 2_655 ? C2 Eu1 H7A 119.2 2_655 . ? C2 Eu1 C1 95.82(11) 2_655 2_645 ? Eu1 O3 Eu1 110.00(9) . 2_645 ? C2 O3 Eu1 92.16(19) . 2_645 ? C2 O3 Eu1 128.9(2) . . ? Eu1 O1 Eu1 106.49(10) . 2_655 ? C1 O1 Eu1 147.2(2) . . ? C1 O1 Eu1 90.88(19) . 2_655 ? C1 O2 Eu1 99.1(2) . 2_655 ? Eu1 O7 H7A 109.4 . . ? Eu1 O7 H7B 109.9 . . ? H7A O7 H7B 109.0 . . ? C6 O5 Eu1 144.2(2) . . ? C2 O4 Eu1 93.0(2) . 2_645 ? C6 O6 Eu1 131.4(2) . 2_645 ? O1 C1 Eu1 63.98(18) . 2_655 ? O1 C1 C3 122.9(3) . . ? O2 C1 Eu1 56.10(18) . 2_655 ? O2 C1 O1 120.1(3) . . ? O2 C1 C3 117.1(3) . . ? C3 C1 Eu1 173.0(2) . 2_655 ? O3 C2 Eu1 61.70(17) . 2_645 ? O3 C2 C4 120.8(3) . . ? O4 C2 Eu1 61.58(18) . 2_645 ? O4 C2 O3 120.3(3) . . ? O4 C2 C4 118.7(3) . . ? C4 C2 Eu1 157.7(2) . 2_645 ? C2 C4 H4 114.3 . . ? C2 C4 C3 123.5(3) . . ? C3 C4 H4 114.3 . . ? C5 C4 C2 119.9(3) . . ? C5 C4 H4 114.3 . . ? C5 C4 C3 60.0(2) . . ? C1 C3 C4 124.4(3) . . ? C1 C3 H3 113.8 . . ? C1 C3 C5 121.1(3) . . ? C4 C3 H3 113.8 . . ? C5 C3 C4 59.0(2) . . ? C5 C3 H3 113.8 . . ? O5 C6 O6 124.5(3) . . ? O5 C6 C7 117.9(3) . . ? O6 C6 C7 117.6(3) . . ? C4 C5 C3 61.0(2) . . ? C4 C5 H5A 117.7 . . ? C4 C5 H5B 117.7 . . ? C3 C5 H5A 117.7 . . ? C3 C5 H5B 117.7 . . ? H5A C5 H5B 114.8 . . ? C8 C7 C6 121.9(3) . . ? C8 C7 C12 118.7(4) . . ? C12 C7 C6 119.4(3) . . ? C7 C8 H8 119.3 . . ? C7 C8 C9 121.3(4) . . ? C9 C8 H8 119.3 . . ? C7 C12 H12 120.1 . . ? C11 C12 C7 119.9(4) . . ? C11 C12 H12 120.1 . . ? C8 C9 H9 120.4 . . ? C10 C9 C8 119.3(5) . . ? C10 C9 H9 120.4 . . ? C9 C10 H10 119.9 . . ? C11 C10 C9 120.2(5) . . ? C11 C10 H10 119.9 . . ? C12 C11 H11 119.7 . . ? C10 C11 C12 120.7(5) . . ? C10 C11 H11 119.7 . . ? 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 4.0631(9) 2_655 ? Eu1 O3 2.405(3) . ? Eu1 O3 2.554(2) 2_655 ? Eu1 O1 2.395(4) . ? Eu1 O1 2.672(2) 2_645 ? Eu1 O2 2.499(4) 2_645 ? Eu1 O7 2.411(3) . ? Eu1 H7A 2.8140 . ? Eu1 O5 2.323(3) . ? Eu1 O4 2.553(4) 2_655 ? Eu1 O6 2.383(2) 2_655 ? Eu1 C1 2.973(4) 2_645 ? Eu1 C2 2.899(4) 2_655 ? O3 Eu1 2.554(2) 2_645 ? O3 C2 1.278(4) . ? O1 Eu1 2.672(2) 2_655 ? O1 C1 1.263(4) . ? O2 Eu1 2.499(4) 2_655 ? O2 C1 1.261(4) . ? O7 H7A 0.8577 . ? O7 H7B 0.8567 . ? O5 C6 1.255(4) . ? O4 Eu1 2.553(4) 2_645 ? O4 C2 1.246(4) . ? O6 Eu1 2.383(2) 2_645 ? O6 C6 1.266(4) . ? C1 Eu1 2.973(4) 2_655 ? C1 C3 1.474(5) . ? C2 Eu1 2.899(4) 2_645 ? C2 C4 1.493(5) . ? C4 H4 0.9800 . ? C4 C3 1.523(5) . ? C4 C5 1.492(5) . ? C3 H3 0.9800 . ? C3 C5 1.508(5) . ? C6 C7 1.488(5) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C7 C8 1.370(5) . ? C7 C12 1.386(5) . ? C8 H8 0.9300 . ? C8 C9 1.384(6) . ? C12 H12 0.9300 . ? C12 C11 1.381(6) . ? C9 H9 0.9300 . ? C9 C10 1.369(7) . ? C10 H10 0.9300 . ? C10 C11 1.360(7) . ? C11 H11 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 Eu1 O3 C2 Eu1 -118.1(2) . . . 2_645 ? Eu1 O3 C2 O4 -98.2(3) . . . . ? Eu1 O3 C2 O4 19.9(3) 2_645 . . . ? Eu1 O3 C2 C4 -154.5(3) 2_645 . . . ? Eu1 O3 C2 C4 87.4(3) . . . . ? Eu1 O1 C1 Eu1 -123.3(4) . . . 2_655 ? Eu1 O1 C1 O2 -1.2(3) 2_655 . . . ? Eu1 O1 C1 O2 -124.5(4) . . . . ? Eu1 O1 C1 C3 178.5(3) 2_655 . . . ? Eu1 O1 C1 C3 55.2(6) . . . . ? Eu1 O2 C1 O1 1.3(3) 2_655 . . . ? Eu1 O2 C1 C3 -178.4(3) 2_655 . . . ? Eu1 O5 C6 O6 -36.7(6) . . . . ? Eu1 O5 C6 C7 143.7(3) . . . . ? Eu1 O4 C2 O3 -19.9(3) 2_645 . . . ? Eu1 O4 C2 C4 154.6(3) 2_645 . . . ? Eu1 O6 C6 O5 0.2(5) 2_645 . . . ? Eu1 O6 C6 C7 179.7(2) 2_645 . . . ? Eu1 C2 C4 C3 -158.5(5) 2_645 . . . ? Eu1 C2 C4 C5 -86.7(7) 2_645 . . . ? O3 C2 C4 C3 -68.6(5) . . . . ? O3 C2 C4 C5 3.3(5) . . . . ? O1 C1 C3 C4 10.7(5) . . . . ? O1 C1 C3 C5 -60.9(5) . . . . ? O2 C1 C3 C4 -169.6(3) . . . . ? O2 C1 C3 C5 118.8(4) . . . . ? O5 C6 C7 C8 178.4(4) . . . . ? O5 C6 C7 C12 -1.8(5) . . . . ? O4 C2 C4 C3 117.0(4) . . . . ? O4 C2 C4 C5 -171.2(3) . . . . ? O6 C6 C7 C8 -1.1(5) . . . . ? O6 C6 C7 C12 178.7(4) . . . . ? C1 C3 C5 C4 114.1(3) . . . . ? C2 C4 C3 C1 -0.7(6) . . . . ? C2 C4 C3 C5 107.9(4) . . . . ? C2 C4 C5 C3 -113.8(3) . . . . ? C6 C7 C8 C9 178.9(4) . . . . ? C6 C7 C12 C11 -178.5(4) . . . . ? C5 C4 C3 C1 -108.6(4) . . . . ? C7 C8 C9 C10 -0.3(8) . . . . ? C7 C12 C11 C10 -0.4(8) . . . . ? C8 C7 C12 C11 1.3(7) . . . . ? C8 C9 C10 C11 1.2(9) . . . . ? C12 C7 C8 C9 -0.9(7) . . . . ? C9 C10 C11 C12 -0.8(9) . . . . ?