#------------------------------------------------------------------------------ #$Date: 2018-04-17 14:23:38 +0300 (Tue, 17 Apr 2018) $ #$Revision: 207365 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/15/7121516.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_7121516 loop_ _publ_author_name 'Jenks, Tyler C.' 'Bailey, Matthew D.' 'Corbin, Brooke A.' 'Kuda-Wedagedara, Akhila N. W.' 'Martin, Philip D.' 'Schlegel, H. Bernhard' 'Rabuffetti, Federico A.' 'Allen, Matthew J.' _publ_section_title ; Photophysical characterization of a highly luminescent divalent-europium-containing azacryptate ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C8CC01737A _journal_year 2018 _chemical_formula_sum 'C18 H48 Eu I2 N8' _chemical_formula_weight 782.40 _chemical_properties_physical Air-sensitive,Light-sensitive,Photo-sensitive _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2018-03-01 deposited with the CCDC. 2018-04-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.770(2) _cell_length_b 12.1249(19) _cell_length_c 13.749(2) _cell_measurement_reflns_used 12756 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 36.32 _cell_measurement_theta_min 1.68 _cell_volume 2628.9(7) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker D8' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_unetI/netI 0.0206 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 128327 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.317 _diffrn_reflns_theta_min 1.680 _exptl_absorpt_coefficient_mu 4.755 _exptl_crystal_density_diffrn 1.977 _exptl_crystal_description columnar _exptl_crystal_F_000 1524 _exptl_crystal_preparation Luminescent _refine_diff_density_max 1.175 _refine_diff_density_min -1.066 _refine_diff_density_rms 0.111 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.284(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.928 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 287 _refine_ls_number_reflns 12756 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.928 _refine_ls_R_factor_all 0.0162 _refine_ls_R_factor_gt 0.0159 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+1.3737P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0414 _refine_ls_wR_factor_ref 0.0416 _reflns_Friedel_coverage 0.935 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 12570 _reflns_number_total 12756 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8cc01737a5.cif _cod_data_source_block Eu1I2 _cod_database_code 7121516 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; eu2n_pca21_m.res created by SHELXL-2014/7 TITL eu2n_pca21_m in Pca2(1) CELL 0.71073 15.7703 12.1249 13.7487 90.000 90.000 90.000 ZERR 4.00 0.0023 0.0019 0.0021 0.000 0.000 0.000 LATT -1 SYMM -x, -y, z+1/2 SYMM -x+1/2, y, z+1/2 SYMM x+1/2, -y, z SFAC C H N I Eu UNIT 72 192 32 8 4 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 22 ACTA TWIN -1 0 0 0 -1 0 0 0 -1 BOND $H FMAP 2 PLAN -2 TEMP -173.050 WGHT 0.025700 1.373700 BASF 0.28360 FVAR 0.05065 EU1 5 0.003086 0.243450 0.617362 11.00000 0.00800 0.00806 = 0.00929 -0.00003 -0.00052 0.00009 I1 4 -0.073287 -0.038366 0.633555 11.00000 0.01423 0.01396 = 0.01587 0.00311 -0.00265 -0.00271 I11E 4 0.136946 0.473184 0.876462 11.00000 0.01631 0.01265 = 0.01309 -0.00227 0.00059 -0.00149 N1 3 -0.016075 0.469628 0.602313 11.00000 0.01287 0.01096 = 0.01268 -0.00024 -0.00095 -0.00032 N2 3 0.146169 0.365981 0.614606 11.00000 0.01265 0.01217 = 0.01228 -0.00205 0.00190 -0.00121 N3 3 0.142434 0.154713 0.504021 11.00000 0.01227 0.01193 = 0.01554 -0.00292 0.00061 -0.00066 N4 3 -0.015105 0.252510 0.416483 11.00000 0.01611 0.01223 = 0.01295 -0.00247 -0.00073 0.00071 N5 3 -0.159790 0.208648 0.540953 11.00000 0.01284 0.01119 = 0.01568 0.00045 -0.00287 0.00209 N6 3 -0.142669 0.345395 0.716163 11.00000 0.01139 0.01150 = 0.01396 0.00050 -0.00013 0.00024 N7 3 0.001447 0.235207 0.816588 11.00000 0.01414 0.01027 = 0.01324 0.00203 -0.00117 -0.00105 N8 3 0.112980 0.097838 0.706928 11.00000 0.01058 0.01173 = 0.01861 0.00000 -0.00248 0.00052 C1 1 0.063115 0.532218 0.588682 11.00000 0.01844 0.01184 = 0.01765 0.00077 0.00224 -0.00304 AFIX 23 H47 2 0.082109 0.562540 0.651890 11.00000 -1.20000 H46 2 0.052942 0.594710 0.543832 11.00000 -1.20000 AFIX 0 C2 1 0.131335 0.457936 0.547256 11.00000 0.01484 0.01315 = 0.01448 0.00064 0.00231 -0.00411 AFIX 23 H44 2 0.113228 0.429144 0.483155 11.00000 -1.20000 H45 2 0.184397 0.500313 0.538104 11.00000 -1.20000 AFIX 0 C3 1 0.223976 0.303632 0.594366 11.00000 0.01132 0.01570 = 0.01744 -0.00338 -0.00042 -0.00152 AFIX 23 H42 2 0.237773 0.257279 0.651492 11.00000 -1.20000 H41 2 0.271352 0.356061 0.584666 11.00000 -1.20000 AFIX 0 C4 1 0.216428 0.230124 0.504868 11.00000 0.01224 0.01583 = 0.01709 -0.00384 0.00308 -0.00179 AFIX 23 H39 2 0.213413 0.277828 0.446532 11.00000 -1.20000 H40 2 0.268692 0.185306 0.499500 11.00000 -1.20000 AFIX 0 C5 1 0.114301 0.137489 0.402465 11.00000 0.01626 0.01711 = 0.01674 -0.00770 0.00050 0.00115 AFIX 23 H38 2 0.078786 0.070246 0.399491 11.00000 -1.20000 H37 2 0.164695 0.125066 0.360948 11.00000 -1.20000 AFIX 0 C6 1 0.063968 0.234288 0.361937 11.00000 0.01983 0.01861 = 0.01244 -0.00301 0.00119 -0.00109 AFIX 23 H36 2 0.099173 0.301805 0.364921 11.00000 -1.20000 H35 2 0.050222 0.219935 0.292827 11.00000 -1.20000 AFIX 0 C7 1 -0.081659 0.171833 0.390066 11.00000 0.01800 0.01514 = 0.01565 -0.00459 -0.00232 -0.00142 AFIX 23 H33 2 -0.065333 0.097681 0.413687 11.00000 -1.20000 H32 2 -0.087245 0.168373 0.318410 11.00000 -1.20000 AFIX 0 C8 1 -0.165722 0.204841 0.434550 11.00000 0.01588 0.01504 = 0.01681 -0.00066 -0.00513 0.00006 AFIX 23 H30 2 -0.182590 0.278255 0.409673 11.00000 -1.20000 H31 2 -0.209876 0.151103 0.415212 11.00000 -1.20000 AFIX 0 C9 1 -0.233626 0.261103 0.586104 11.00000 0.01229 0.01576 = 0.02009 -0.00147 -0.00240 0.00201 AFIX 23 H27 2 -0.284084 0.213691 0.576774 11.00000 -1.20000 H26 2 -0.244730 0.332699 0.553916 11.00000 -1.20000 AFIX 0 C10 1 -0.219453 0.279839 0.694071 11.00000 0.01145 0.01841 = 0.01915 0.00027 0.00154 -0.00152 AFIX 23 H25 2 -0.269528 0.318189 0.721313 11.00000 -1.20000 H24 2 -0.214804 0.207373 0.726818 11.00000 -1.20000 AFIX 0 H2N 2 0.149434 0.388383 0.666864 11.00000 0.00996 H8M 2 0.078484 0.053274 0.698824 11.00000 0.01987 C11 1 -0.128333 0.345509 0.822613 11.00000 0.01610 0.01570 = 0.01324 0.00037 0.00189 0.00222 AFIX 23 H18 2 -0.183623 0.352535 0.856147 11.00000 -1.20000 H19 2 -0.093582 0.410537 0.840145 11.00000 -1.20000 AFIX 0 C12 1 -0.084075 0.241917 0.858240 11.00000 0.01505 0.01806 = 0.01241 0.00253 0.00209 -0.00056 AFIX 23 H17 2 -0.080386 0.243171 0.930114 11.00000 -1.20000 H16 2 -0.117263 0.176176 0.838887 11.00000 -1.20000 AFIX 0 H4N 2 -0.029207 0.319173 0.404152 11.00000 0.01306 C13 1 0.049843 0.145513 0.862318 11.00000 0.01815 0.02056 = 0.01510 0.00671 -0.00164 0.00293 AFIX 23 H15 2 0.015098 0.077512 0.862804 11.00000 -1.20000 H14 2 0.062651 0.165362 0.930602 11.00000 -1.20000 AFIX 0 H5N 2 -0.159111 0.149790 0.560512 11.00000 0.01657 H1N 2 -0.034417 0.468807 0.553300 11.00000 0.01761 C14 1 0.131995 0.123801 0.808387 11.00000 0.01426 0.01661 = 0.01748 0.00273 -0.00442 0.00148 AFIX 23 H12 2 0.168903 0.189739 0.811757 11.00000 -1.20000 H13 2 0.162393 0.061314 0.838922 11.00000 -1.20000 AFIX 0 C15 1 0.184321 0.049712 0.653675 11.00000 0.01318 0.01348 = 0.02624 0.00058 -0.00017 0.00514 AFIX 23 H10 2 0.195080 -0.026029 0.677571 11.00000 -1.20000 H9 2 0.235997 0.094196 0.665192 11.00000 -1.20000 AFIX 0 C16 1 0.164998 0.046491 0.545319 11.00000 0.01525 0.01200 = 0.02441 -0.00263 0.00178 0.00343 AFIX 23 H8 2 0.215245 0.017571 0.510495 11.00000 -1.20000 H7 2 0.117542 -0.005382 0.533950 11.00000 -1.20000 AFIX 0 C17 1 -0.154193 0.460274 0.682813 11.00000 0.01256 0.01171 = 0.02082 0.00119 0.00085 0.00352 AFIX 23 H22 2 -0.191781 0.499359 0.729051 11.00000 -1.20000 H23 2 -0.182572 0.459690 0.618587 11.00000 -1.20000 AFIX 0 C18 1 -0.071530 0.522664 0.674454 11.00000 0.01612 0.01148 = 0.01683 -0.00189 0.00087 0.00251 AFIX 23 H20 2 -0.082999 0.599728 0.654631 11.00000 -1.20000 H21 2 -0.042828 0.524134 0.738481 11.00000 -1.20000 AFIX 0 H7N 2 0.030945 0.300322 0.832562 11.00000 0.01239 REM ##### HKLF 4 1 1 0 0 0 1 0 0 0 1 REM eu2n_pca21_m in Pca2(1) REM R1 = 0.0159 for 12570 Fo > 4sig(Fo) and 0.0162 for all 12756 data REM 287 parameters refined using 1 restraints END WGHT 0.0218 0.6849 REM Highest difference peak 1.175, deepest hole -1.066, 1-sigma level 0.111 Q1 1 0.0067 0.2438 0.5664 11.00000 0.05 1.17 Q2 1 0.0172 0.2928 0.6177 11.00000 0.05 0.94 ; _shelx_res_checksum 92429 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Eu1 Eu 0.00309(2) 0.24345(2) 0.61736(2) 0.00845(2) Uani 1 1 d . . I1 I -0.07329(2) -0.03837(2) 0.63356(2) 0.01469(3) Uani 1 1 d . . I11E I 0.13695(2) 0.47318(2) 0.87646(2) 0.01402(3) Uani 1 1 d . . N1 N -0.01608(12) 0.46963(15) 0.60231(14) 0.0122(3) Uani 1 1 d . . N2 N 0.14617(10) 0.36598(15) 0.61461(15) 0.0124(3) Uani 1 1 d . . N3 N 0.14243(11) 0.15471(17) 0.50402(15) 0.0132(3) Uani 1 1 d . . N4 N -0.01511(16) 0.25251(17) 0.41648(19) 0.0138(4) Uani 1 1 d . . N5 N -0.15979(12) 0.20865(17) 0.54095(15) 0.0132(3) Uani 1 1 d . . N6 N -0.14267(10) 0.34540(16) 0.71616(14) 0.0123(3) Uani 1 1 d . . N7 N 0.00145(11) 0.2352(2) 0.8166(2) 0.0125(4) Uani 1 1 d . . N8 N 0.11298(11) 0.09784(16) 0.70693(15) 0.0136(3) Uani 1 1 d . . C1 C 0.06312(15) 0.53222(19) 0.58868(19) 0.0160(4) Uani 1 1 d . . H47 H 0.0821 0.5625 0.6519 0.019 Uiso 1 1 calc R U H46 H 0.0529 0.5947 0.5438 0.019 Uiso 1 1 calc R U C2 C 0.13133(14) 0.45794(19) 0.54726(17) 0.0142(4) Uani 1 1 d . . H44 H 0.1132 0.4291 0.4832 0.017 Uiso 1 1 calc R U H45 H 0.1844 0.5003 0.5381 0.017 Uiso 1 1 calc R U C3 C 0.22398(13) 0.30363(19) 0.59437(16) 0.0148(4) Uani 1 1 d . . H42 H 0.2378 0.2573 0.6515 0.018 Uiso 1 1 calc R U H41 H 0.2714 0.3561 0.5847 0.018 Uiso 1 1 calc R U C4 C 0.21643(13) 0.2301(2) 0.50487(17) 0.0151(4) Uani 1 1 d . . H39 H 0.2134 0.2778 0.4465 0.018 Uiso 1 1 calc R U H40 H 0.2687 0.1853 0.4995 0.018 Uiso 1 1 calc R U C5 C 0.11430(14) 0.1375(2) 0.40246(17) 0.0167(4) Uani 1 1 d . . H38 H 0.0788 0.0702 0.3995 0.020 Uiso 1 1 calc R U H37 H 0.1647 0.1251 0.3609 0.020 Uiso 1 1 calc R U C6 C 0.06397(15) 0.2343(2) 0.36194(18) 0.0170(4) Uani 1 1 d . . H36 H 0.0992 0.3018 0.3649 0.020 Uiso 1 1 calc R U H35 H 0.0502 0.2199 0.2928 0.020 Uiso 1 1 calc R U C7 C -0.08166(14) 0.1718(2) 0.39007(17) 0.0163(4) Uani 1 1 d . . H33 H -0.0653 0.0977 0.4137 0.020 Uiso 1 1 calc R U H32 H -0.0872 0.1684 0.3184 0.020 Uiso 1 1 calc R U C8 C -0.16572(14) 0.2048(2) 0.43455(17) 0.0159(4) Uani 1 1 d . . H30 H -0.1826 0.2783 0.4097 0.019 Uiso 1 1 calc R U H31 H -0.2099 0.1511 0.4152 0.019 Uiso 1 1 calc R U C9 C -0.23363(14) 0.2611(2) 0.58610(19) 0.0160(4) Uani 1 1 d . . H27 H -0.2841 0.2137 0.5768 0.019 Uiso 1 1 calc R U H26 H -0.2447 0.3327 0.5539 0.019 Uiso 1 1 calc R U C10 C -0.21945(13) 0.2798(2) 0.69407(18) 0.0163(4) Uani 1 1 d . . H25 H -0.2695 0.3182 0.7213 0.020 Uiso 1 1 calc R U H24 H -0.2148 0.2074 0.7268 0.020 Uiso 1 1 calc R U H2N H 0.149(2) 0.388(3) 0.667(3) 0.010(7) Uiso 1 1 d . . H8M H 0.078(2) 0.053(3) 0.699(3) 0.020(9) Uiso 1 1 d . . C11 C -0.12833(14) 0.3455(2) 0.82261(16) 0.0150(4) Uani 1 1 d . . H18 H -0.1836 0.3525 0.8561 0.018 Uiso 1 1 calc R U H19 H -0.0936 0.4105 0.8401 0.018 Uiso 1 1 calc R U C12 C -0.08407(14) 0.24192(19) 0.85824(18) 0.0152(4) Uani 1 1 d . . H17 H -0.0804 0.2432 0.9301 0.018 Uiso 1 1 calc R U H16 H -0.1173 0.1762 0.8389 0.018 Uiso 1 1 calc R U H4N H -0.029(2) 0.319(3) 0.404(3) 0.013(8) Uiso 1 1 d . . C13 C 0.04984(14) 0.1455(2) 0.86232(18) 0.0179(4) Uani 1 1 d . . H15 H 0.0151 0.0775 0.8628 0.022 Uiso 1 1 calc R U H14 H 0.0627 0.1654 0.9306 0.022 Uiso 1 1 calc R U H5N H -0.159(2) 0.150(3) 0.561(3) 0.017(8) Uiso 1 1 d . . H1N H -0.034(3) 0.469(3) 0.553(3) 0.018(9) Uiso 1 1 d . . C14 C 0.13200(14) 0.1238(2) 0.80839(17) 0.0161(4) Uani 1 1 d . . H12 H 0.1689 0.1897 0.8118 0.019 Uiso 1 1 calc R U H13 H 0.1624 0.0613 0.8389 0.019 Uiso 1 1 calc R U C15 C 0.18432(14) 0.0497(2) 0.65367(19) 0.0176(4) Uani 1 1 d . . H10 H 0.1951 -0.0260 0.6776 0.021 Uiso 1 1 calc R U H9 H 0.2360 0.0942 0.6652 0.021 Uiso 1 1 calc R U C16 C 0.16500(15) 0.0465(2) 0.5453(2) 0.0172(4) Uani 1 1 d . . H8 H 0.2152 0.0176 0.5105 0.021 Uiso 1 1 calc R U H7 H 0.1175 -0.0054 0.5339 0.021 Uiso 1 1 calc R U C17 C -0.15419(14) 0.46027(19) 0.68281(19) 0.0150(4) Uani 1 1 d . . H22 H -0.1918 0.4994 0.7291 0.018 Uiso 1 1 calc R U H23 H -0.1826 0.4597 0.6186 0.018 Uiso 1 1 calc R U C18 C -0.07153(14) 0.52266(19) 0.67445(18) 0.0148(4) Uani 1 1 d . . H20 H -0.0830 0.5997 0.6546 0.018 Uiso 1 1 calc R U H21 H -0.0428 0.5241 0.7385 0.018 Uiso 1 1 calc R U H7N H 0.031(2) 0.300(3) 0.833(2) 0.012(8) Uiso 1 1 d . . 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 0.00800(3) 0.00806(4) 0.00929(4) -0.00003(4) -0.00052(3) 0.00009(2) I1 0.01423(5) 0.01396(5) 0.01587(6) 0.00311(5) -0.00265(4) -0.00271(4) I11E 0.01631(5) 0.01265(5) 0.01309(5) -0.00227(4) 0.00059(4) -0.00149(4) N1 0.0129(6) 0.0110(7) 0.0127(8) -0.0002(6) -0.0010(6) -0.0003(5) N2 0.0126(6) 0.0122(7) 0.0123(7) -0.0021(6) 0.0019(6) -0.0012(5) N3 0.0123(6) 0.0119(8) 0.0155(7) -0.0029(6) 0.0006(5) -0.0007(6) N4 0.0161(7) 0.0122(9) 0.0129(9) -0.0025(6) -0.0007(8) 0.0007(6) N5 0.0128(7) 0.0112(8) 0.0157(7) 0.0005(6) -0.0029(6) 0.0021(6) N6 0.0114(6) 0.0115(7) 0.0140(7) 0.0005(6) -0.0001(5) 0.0002(5) N7 0.0141(8) 0.0103(8) 0.0132(9) 0.0020(7) -0.0012(5) -0.0010(5) N8 0.0106(6) 0.0117(8) 0.0186(8) 0.0000(6) -0.0025(6) 0.0005(6) C1 0.0184(9) 0.0118(9) 0.0176(9) 0.0008(7) 0.0022(7) -0.0030(6) C2 0.0148(8) 0.0132(9) 0.0145(9) 0.0006(7) 0.0023(6) -0.0041(6) C3 0.0113(7) 0.0157(9) 0.0174(9) -0.0034(7) -0.0004(6) -0.0015(6) C4 0.0122(8) 0.0158(9) 0.0171(9) -0.0038(7) 0.0031(7) -0.0018(7) C5 0.0163(8) 0.0171(9) 0.0167(9) -0.0077(8) 0.0005(7) 0.0011(7) C6 0.0198(9) 0.0186(10) 0.0124(9) -0.0030(8) 0.0012(7) -0.0011(7) C7 0.0180(8) 0.0151(9) 0.0156(9) -0.0046(7) -0.0023(7) -0.0014(7) C8 0.0159(8) 0.0150(9) 0.0168(9) -0.0007(7) -0.0051(7) 0.0001(7) C9 0.0123(8) 0.0158(9) 0.0201(9) -0.0015(7) -0.0024(7) 0.0020(6) C10 0.0115(7) 0.0184(10) 0.0192(9) 0.0003(8) 0.0015(7) -0.0015(7) C11 0.0161(8) 0.0157(9) 0.0132(8) 0.0004(7) 0.0019(6) 0.0022(7) C12 0.0151(8) 0.0181(10) 0.0124(9) 0.0025(7) 0.0021(7) -0.0006(6) C13 0.0181(8) 0.0206(10) 0.0151(9) 0.0067(8) -0.0016(7) 0.0029(7) C14 0.0143(8) 0.0166(10) 0.0175(9) 0.0027(8) -0.0044(7) 0.0015(7) C15 0.0132(8) 0.0135(9) 0.0262(11) 0.0006(8) -0.0002(7) 0.0051(7) C16 0.0152(9) 0.0120(9) 0.0244(11) -0.0026(8) 0.0018(8) 0.0034(7) C17 0.0126(8) 0.0117(9) 0.0208(10) 0.0012(7) 0.0008(7) 0.0035(6) C18 0.0161(8) 0.0115(9) 0.0168(9) -0.0019(7) 0.0009(7) 0.0025(6) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N2 Eu1 N7 92.40(6) N2 Eu1 N8 80.43(6) N7 Eu1 N8 62.44(6) N2 Eu1 N1 62.94(5) N7 Eu1 N1 96.31(7) N8 Eu1 N1 137.31(6) N2 Eu1 N4 92.90(7) N7 Eu1 N4 173.53(7) N8 Eu1 N4 122.20(6) N1 Eu1 N4 82.83(6) N2 Eu1 N5 147.31(6) N7 Eu1 N5 111.09(6) N8 Eu1 N5 130.13(6) N1 Eu1 N5 91.21(6) N4 Eu1 N5 62.58(7) N2 Eu1 N3 64.14(5) N7 Eu1 N3 122.03(6) N8 Eu1 N3 61.79(6) N1 Eu1 N3 114.22(6) N4 Eu1 N3 63.83(7) N5 Eu1 N3 115.87(6) N2 Eu1 N6 115.34(5) N7 Eu1 N6 63.04(6) N8 Eu1 N6 123.55(6) N1 Eu1 N6 62.15(5) N4 Eu1 N6 111.20(6) N5 Eu1 N6 61.38(6) N3 Eu1 N6 174.66(6) N2 Eu1 I1 142.71(4) N7 Eu1 I1 84.33(5) N8 Eu1 I1 65.12(4) N1 Eu1 I1 154.34(4) N4 Eu1 I1 93.66(4) N5 Eu1 I1 65.03(4) N3 Eu1 I1 86.28(4) N6 Eu1 I1 96.20(4) C18 N1 C1 111.39(18) C18 N1 Eu1 116.62(13) C1 N1 Eu1 115.31(13) C18 N1 H1N 113(3) C1 N1 H1N 103(3) Eu1 N1 H1N 96(3) C3 N2 C2 113.88(18) C3 N2 Eu1 114.68(13) C2 N2 Eu1 107.06(12) C3 N2 H2N 108(2) C2 N2 H2N 109(3) Eu1 N2 H2N 104(2) C16 N3 C5 108.08(19) C16 N3 C4 110.86(18) C5 N3 C4 109.30(18) C16 N3 Eu1 107.83(14) C5 N3 Eu1 109.39(13) C4 N3 Eu1 111.30(13) C6 N4 C7 112.1(2) C6 N4 Eu1 114.39(16) C7 N4 Eu1 106.92(16) C6 N4 H4N 105(2) C7 N4 H4N 113(2) Eu1 N4 H4N 105(2) C9 N5 C8 112.68(18) C9 N5 Eu1 120.23(14) C8 N5 Eu1 115.87(13) C9 N5 H5N 106(3) C8 N5 H5N 109(3) Eu1 N5 H5N 90(3) C17 N6 C10 110.00(17) C17 N6 C11 108.94(18) C10 N6 C11 109.16(18) C17 N6 Eu1 110.42(13) C10 N6 Eu1 108.59(13) C11 N6 Eu1 109.72(12) C12 N7 C13 110.6(2) C12 N7 Eu1 113.37(15) C13 N7 Eu1 116.71(17) C12 N7 H7N 108(2) C13 N7 H7N 105(2) Eu1 N7 H7N 101(2) C14 N8 C15 113.93(18) C14 N8 Eu1 114.61(14) C15 N8 Eu1 120.92(15) C14 N8 H8M 116(3) C15 N8 H8M 101(3) Eu1 N8 H8M 87(3) N1 C1 C2 110.10(18) N1 C1 H47 109.6 C2 C1 H47 109.6 N1 C1 H46 109.6 C2 C1 H46 109.6 H47 C1 H46 108.2 N2 C2 C1 109.13(18) N2 C2 H44 109.9 C1 C2 H44 109.9 N2 C2 H45 109.9 C1 C2 H45 109.9 H44 C2 H45 108.3 N2 C3 C4 112.89(17) N2 C3 H42 109.0 C4 C3 H42 109.0 N2 C3 H41 109.0 C4 C3 H41 109.0 H42 C3 H41 107.8 N3 C4 C3 115.37(18) N3 C4 H39 108.4 C3 C4 H39 108.4 N3 C4 H40 108.4 C3 C4 H40 108.4 H39 C4 H40 107.5 N3 C5 C6 113.13(19) N3 C5 H38 109.0 C6 C5 H38 109.0 N3 C5 H37 109.0 C6 C5 H37 109.0 H38 C5 H37 107.8 N4 C6 C5 111.8(2) N4 C6 H36 109.3 C5 C6 H36 109.3 N4 C6 H35 109.3 C5 C6 H35 109.3 H36 C6 H35 107.9 N4 C7 C8 110.3(2) N4 C7 H33 109.6 C8 C7 H33 109.6 N4 C7 H32 109.6 C8 C7 H32 109.6 H33 C7 H32 108.1 N5 C8 C7 110.82(18) N5 C8 H30 109.5 C7 C8 H30 109.5 N5 C8 H31 109.5 C7 C8 H31 109.5 H30 C8 H31 108.1 N5 C9 C10 111.24(19) N5 C9 H27 109.4 C10 C9 H27 109.4 N5 C9 H26 109.4 C10 C9 H26 109.4 H27 C9 H26 108.0 N6 C10 C9 113.67(19) N6 C10 H25 108.8 C9 C10 H25 108.8 N6 C10 H24 108.8 C9 C10 H24 108.8 H25 C10 H24 107.7 N6 C11 C12 112.85(19) N6 C11 H18 109.0 C12 C11 H18 109.0 N6 C11 H19 109.0 C12 C11 H19 109.0 H18 C11 H19 107.8 N7 C12 C11 110.03(19) N7 C12 H17 109.7 C11 C12 H17 109.7 N7 C12 H16 109.7 C11 C12 H16 109.7 H17 C12 H16 108.2 N7 C13 C14 111.29(19) N7 C13 H15 109.4 C14 C13 H15 109.4 N7 C13 H14 109.4 C14 C13 H14 109.4 H15 C13 H14 108.0 N8 C14 C13 109.21(18) N8 C14 H12 109.8 C13 C14 H12 109.8 N8 C14 H13 109.8 C13 C14 H13 109.8 H12 C14 H13 108.3 N8 C15 C16 110.25(18) N8 C15 H10 109.6 C16 C15 H10 109.6 N8 C15 H9 109.6 C16 C15 H9 109.6 H10 C15 H9 108.1 N3 C16 C15 113.8(2) N3 C16 H8 108.8 C15 C16 H8 108.8 N3 C16 H7 108.8 C15 C16 H7 108.8 H8 C16 H7 107.7 N6 C17 C18 112.91(18) N6 C17 H22 109.0 C18 C17 H22 109.0 N6 C17 H23 109.0 C18 C17 H23 109.0 H22 C17 H23 107.8 N1 C18 C17 110.20(19) N1 C18 H20 109.6 C17 C18 H20 109.6 N1 C18 H21 109.6 C17 C18 H21 109.6 H20 C18 H21 108.1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Eu1 N2 2.7019(17) Eu1 N7 2.741(3) Eu1 N8 2.7635(19) Eu1 N1 2.7667(18) Eu1 N4 2.779(3) Eu1 N5 2.8070(19) Eu1 N3 2.9009(19) Eu1 N6 2.9422(18) Eu1 I1 3.6299(5) N1 C18 1.470(3) N1 C1 1.473(3) N1 H1N 0.73(4) N2 C3 1.468(3) N2 C2 1.468(3) N2 H2N 0.77(3) N3 C16 1.473(3) N3 C5 1.480(3) N3 C4 1.483(3) N4 C6 1.472(3) N4 C7 1.480(3) N4 H4N 0.86(4) N5 C9 1.465(3) N5 C8 1.467(3) N5 H5N 0.76(4) N6 C17 1.478(3) N6 C10 1.480(3) N6 C11 1.481(3) N7 C12 1.468(3) N7 C13 1.470(3) N7 H7N 0.94(4) N8 C14 1.461(3) N8 C15 1.464(3) N8 H8M 0.77(4) C1 C2 1.514(3) C1 H47 0.9900 C1 H46 0.9900 C2 H44 0.9900 C2 H45 0.9900 C3 C4 1.524(3) C3 H42 0.9900 C3 H41 0.9900 C4 H39 0.9900 C4 H40 0.9900 C5 C6 1.523(4) C5 H38 0.9900 C5 H37 0.9900 C6 H36 0.9900 C6 H35 0.9900 C7 C8 1.514(3) C7 H33 0.9900 C7 H32 0.9900 C8 H30 0.9900 C8 H31 0.9900 C9 C10 1.518(4) C9 H27 0.9900 C9 H26 0.9900 C10 H25 0.9900 C10 H24 0.9900 C11 C12 1.518(3) C11 H18 0.9900 C11 H19 0.9900 C12 H17 0.9900 C12 H16 0.9900 C13 C14 1.516(3) C13 H15 0.9900 C13 H14 0.9900 C14 H12 0.9900 C14 H13 0.9900 C15 C16 1.521(4) C15 H10 0.9900 C15 H9 0.9900 C16 H8 0.9900 C16 H7 0.9900 C17 C18 1.512(3) C17 H22 0.9900 C17 H23 0.9900 C18 H20 0.9900 C18 H21 0.9900