#------------------------------------------------------------------------------ #$Date: 2019-11-17 06:45:18 +0200 (Sun, 17 Nov 2019) $ #$Revision: 228486 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/15/7121517.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_7121517 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_issue 36 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 4545 _journal_page_last 4548 _journal_paper_doi 10.1039/c8cc01737a _journal_volume 54 _journal_year 2018 _chemical_absolute_configuration unk _chemical_formula_moiety 'C24 H54 Eu1 N8, 2(I), 0.33(C3 H9 O3)' _chemical_formula_sum 'C25 H57 Eu I2 N8 O' _chemical_formula_weight 891.54 _chemical_properties_physical Air-sensitive,Light-sensitive,Photo-sensitive _space_group_crystal_system cubic _space_group_IT_number 198 _space_group_name_Hall 'P 2ac 2ab 3' _space_group_name_H-M_alt 'P 21 3' _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P 21 3' _atom_sites_solution_hydrogens geom _audit_creation_date 2018-03-01 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _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 14.9671(10) _cell_length_b 14.9671(10) _cell_length_c 14.9671(10) _cell_measurement_reflns_used 9196 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 36.20 _cell_measurement_theta_min 2.36 _cell_volume 3352.8(4) _computing_cell_refinement 'SAINT V8.18C (?, 2016)' _computing_data_reduction 'SAINT V8.18C (?, 2016)' _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 100.1 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0461 _diffrn_reflns_av_unetI/netI 0.0169 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 324195 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 46.133 _diffrn_reflns_theta_min 1.924 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.743 _exptl_absorpt_correction_T_max 0.7489 _exptl_absorpt_correction_T_min 0.5624 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0928 before and 0.0531 after correction. The Ratio of minimum to maximum transmission is 0.7510. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.766 _exptl_crystal_description block _exptl_crystal_F_000 1760 _refine_diff_density_max 1.620 _refine_diff_density_min -2.137 _refine_diff_density_rms 0.129 _refine_ls_abs_structure_details ; Flack x determined using 3565 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.002(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 139 _refine_ls_number_reflns 9729 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0424 _refine_ls_R_factor_gt 0.0307 _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^)+(0.0262P)^2^+4.8801P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0673 _refine_ls_wR_factor_ref 0.0738 _reflns_Friedel_coverage 0.861 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.990 _reflns_number_gt 8358 _reflns_number_total 9729 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8cc01737a5.cif _cod_data_source_block Eu2I2 _cod_depositor_comments 'Adding full bibliography for 7121516--7121517.cif.' _cod_original_cell_volume 3352.8(7) _cod_database_code 7121517 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Others Fixed Sof: C00G(0.62) H00M(0.62) H00N(0.62) C0AA(0.33333) H0AA(0.33333) H0AB(0.33333) H0AC(0.33333) C00H(0.38) H00O(0.38) H00P(0.38) C1AA(0.62) H1AA(0.62) H1AB(0.62) C1AB(0.38) H1AC(0.38) H1AD(0.38) 3.a Secondary CH2 refined with riding coordinates: C008(H00A,H00B), C009(H00C,H00D), C00C(H00E,H00F), C00G(H00M,H00N), C3(H3A, H3B), C00H(H00O,H00P), C1AA(H1AA,H1AB), C1AB(H1AC,H1AD) 3.b Idealised Me refined as rotating group: C00D(H00G,H00H,H00I), C00E(H00J,H00K,H00L), C0AA(H0AA,H0AB,H0AC) ; _shelx_res_file ; permethyl_p2(1)3_m.res created by SHELXL-2014/7 TITL permethyl_p2(1)3_m_a.res in P2(1)3 REM Old TITL permethyl_P2(1)3_M in P2(1)3 REM SHELXT solution in P2(1)3 REM R1 0.113, Rweak 0.023, Alpha 0.012, Orientation as input REM Flack x = 0.087 ( 0.010 ) from Parsons' quotients REM Formula found by SHELXT: C31 N5 I2 Eu CELL 0.71073 14.9671 14.9671 14.9671 90 90 90 ZERR 4 0.001 0.001 0.001 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SYMM +Z,+X,+Y SYMM 0.5+Z,0.5-X,-Y SYMM 0.5-Z,-X,0.5+Y SYMM -Z,0.5+X,0.5-Y SYMM +Y,+Z,+X SYMM -Y,0.5+Z,0.5-X SYMM 0.5+Y,0.5-Z,-X SYMM 0.5-Y,-Z,0.5+X SFAC C H Eu I N O UNIT 100 228 4 8 32 4 EQIV $1 1-Z,0.5+X,1.5-Y EQIV $2 -0.5+Y,1.5-Z,1-X L.S. 100 PLAN 20 TEMP -173.05 BIND C00G C1AA FREE C0AA C0AA_$2 FREE C0AA C0AA_$1 BIND C1AB C00H FREE C1AB C00G BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.026200 4.880100 FVAR 0.22820 EU01 3 0.496276 0.496276 0.496276 10.33333 0.01389 0.01389 = 0.01389 0.00117 0.00117 0.00117 I002 4 0.201261 0.201261 0.201261 10.33333 0.02480 0.02480 = 0.02480 0.00013 0.00013 0.00013 I003 4 0.629756 0.129756 0.370244 10.33333 0.02978 0.02978 = 0.02978 -0.00176 -0.00176 0.00176 N005 5 0.683465 0.470163 0.487671 11.00000 0.03113 0.03398 = 0.02535 0.00475 0.00957 0.01132 N006 5 0.611045 0.611045 0.611045 10.33333 0.02333 0.02333 = 0.02333 -0.00065 -0.00065 -0.00065 C008 1 0.735183 0.543930 0.523875 11.00000 0.02036 0.04451 = 0.03029 0.01324 0.00558 0.00798 AFIX 23 H00A 2 0.733039 0.594491 0.481283 11.00000 -1.20000 H00B 2 0.798322 0.525043 0.529528 11.00000 -1.20000 AFIX 0 C009 1 0.702646 0.575469 0.613303 11.00000 0.02303 0.03849 = 0.02944 0.00240 -0.00486 0.00110 AFIX 23 H00C 2 0.704994 0.524997 0.655990 11.00000 -1.20000 H00D 2 0.743398 0.622583 0.635546 11.00000 -1.20000 AFIX 0 C00C 1 0.717914 0.452681 0.396336 11.00000 0.03572 0.04755 = 0.02933 0.00889 0.01364 0.01795 AFIX 23 H00E 2 0.775875 0.421119 0.400766 11.00000 -1.20000 H00F 2 0.728563 0.510398 0.365832 11.00000 -1.20000 AFIX 0 C00D 1 0.586158 0.517236 0.258777 11.00000 0.06451 0.03716 = 0.10082 -0.01610 -0.03944 0.01071 AFIX 137 H00G 2 0.531771 0.553112 0.252281 11.00000 -1.50000 H00H 2 0.602263 0.491329 0.200840 11.00000 -1.50000 H00I 2 0.635016 0.555312 0.279998 11.00000 -1.50000 AFIX 0 C00E 1 0.696371 0.391140 0.544534 11.00000 0.08455 0.03273 = 0.04541 0.00999 0.02588 0.01796 AFIX 137 H00J 2 0.667598 0.401036 0.602511 11.00000 -1.50000 H00K 2 0.760424 0.380875 0.553425 11.00000 -1.50000 H00L 2 0.669695 0.338822 0.515576 11.00000 -1.50000 AFIX 0 PART 1 C00G 1 0.521656 0.366865 0.291966 10.62000 0.03404 0.02867 = 0.02583 -0.00076 0.00527 0.00828 AFIX 23 H00M 2 0.536783 0.314897 0.329988 10.62000 -1.20000 H00N 2 0.539919 0.352906 0.229944 10.62000 -1.20000 AFIX 0 PART 0 C3 1 0.655123 0.397966 0.341544 11.00000 0.07561 0.02563 = 0.03386 -0.00375 0.02555 0.00509 AFIX 23 H3A 2 0.684150 0.382573 0.284136 11.00000 -1.20000 H3B 2 0.641991 0.341526 0.373438 11.00000 -1.20000 AFIX 0 N1 5 0.387401 0.387401 0.387401 10.33333 0.02036 0.02036 = 0.02036 -0.00097 -0.00097 -0.00097 O1 6 0.479407 0.979407 0.520593 10.33333 0.06962 0.06962 = 0.06962 -0.00004 -0.00004 0.00004 N3 5 0.570353 0.445443 0.323346 11.00000 0.02758 0.06022 = 0.05844 -0.03781 0.01707 -0.01045 C0AA 1 0.492241 0.951739 0.441534 10.33333 0.04773 0.02298 = 0.01662 -0.00283 -0.00484 -0.00985 AFIX 137 H0AA 2 0.552715 0.927131 0.436570 10.33333 -1.50000 H0AB 2 0.485442 1.001564 0.399600 10.33333 -1.50000 H0AC 2 0.448484 0.905143 0.427343 10.33333 -1.50000 AFIX 0 PART 2 C00H 1 0.499454 0.400211 0.261358 10.38000 0.02427 0.02863 = 0.01864 -0.00372 0.00150 -0.00171 AFIX 23 H00O 2 0.461316 0.445958 0.232587 10.38000 -1.20000 H00P 2 0.529254 0.364750 0.214139 10.38000 -1.20000 AFIX 0 PART 0 PART 1 C1AA 1 0.422773 0.382772 0.294910 10.62000 0.03380 0.03187 = 0.01862 -0.00639 -0.00238 -0.00375 AFIX 23 H1AA 2 0.409105 0.439477 0.263719 10.62000 -1.20000 H1AB 2 0.392094 0.333953 0.262496 10.62000 -1.20000 AFIX 0 PART 0 PART 2 C1AB 1 0.443160 0.339389 0.321786 10.38000 0.02755 0.01663 = 0.02428 -0.00475 0.00392 -0.00320 AFIX 23 H1AC 2 0.403804 0.302302 0.283696 10.38000 -1.20000 H1AD 2 0.483723 0.298541 0.354363 10.38000 -1.20000 AFIX 0 HKLF 4 REM permethyl_p2(1)3_m_a.res in P2(1)3 REM R1 = 0.0307 for 8358 Fo > 4sig(Fo) and 0.0424 for all 9729 data REM 139 parameters refined using 0 restraints END WGHT 0.0254 4.8671 REM Highest difference peak 1.620, deepest hole -2.137, 1-sigma level 0.129 Q1 1 0.6474 0.1500 0.3909 11.00000 0.05 1.62 Q2 1 0.6801 0.4352 0.5045 11.00000 0.05 1.38 Q3 1 0.7053 0.4019 0.4144 11.00000 0.05 1.17 Q4 1 0.5193 0.5194 0.5394 11.00000 0.05 0.96 Q5 1 0.6710 0.4602 0.3317 11.00000 0.05 0.92 Q6 1 0.5825 0.4273 0.3336 11.00000 0.05 0.91 Q7 1 0.1797 0.2209 0.2198 11.00000 0.05 0.90 Q8 1 0.4893 0.4894 0.4735 11.00000 0.05 0.82 Q9 1 0.5177 0.4901 0.5482 11.00000 0.05 0.81 Q10 1 0.5630 0.4552 0.3020 11.00000 0.05 0.81 Q11 1 0.5506 0.5285 0.2428 11.00000 0.05 0.81 Q12 1 0.5788 0.4776 0.3315 11.00000 0.05 0.77 Q13 1 0.5069 0.9323 0.4392 11.00000 0.05 0.70 Q14 1 0.4705 0.9402 0.4453 11.00000 0.05 0.70 Q15 1 0.6019 0.5235 0.2403 11.00000 0.05 0.69 Q16 1 0.4725 0.4959 0.5490 11.00000 0.05 0.68 Q17 1 0.5182 0.5186 0.4511 11.00000 0.05 0.67 Q18 1 0.6495 0.1718 0.3461 11.00000 0.05 0.66 Q19 1 0.6111 0.0773 0.3575 11.00000 0.05 0.66 Q20 1 0.4935 0.9586 0.4220 11.00000 0.05 0.63 ; _shelx_res_checksum 92825 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+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 0.49628(2) 0.49628(2) 0.49628(2) 0.01389(3) Uani 1 3 d S T P . . I002 I 0.20126(2) 0.20126(2) 0.20126(2) 0.02480(6) Uani 1 3 d S T P . . I003 I 0.62976(2) 0.12976(2) 0.37024(2) 0.02978(7) Uani 1 3 d S T P . . N005 N 0.6835(2) 0.4702(2) 0.4877(2) 0.0302(5) Uani 1 1 d . . . . . N006 N 0.61104(17) 0.61104(17) 0.61104(17) 0.0233(7) Uani 1 3 d S T P . . C008 C 0.7352(2) 0.5439(3) 0.5239(2) 0.0317(7) Uani 1 1 d . . . . . H00A H 0.7330 0.5945 0.4813 0.038 Uiso 1 1 calc R . . . . H00B H 0.7983 0.5250 0.5295 0.038 Uiso 1 1 calc R . . . . C009 C 0.7026(2) 0.5755(3) 0.6133(2) 0.0303(6) Uani 1 1 d . . . . . H00C H 0.7050 0.5250 0.6560 0.036 Uiso 1 1 calc R . . . . H00D H 0.7434 0.6226 0.6355 0.036 Uiso 1 1 calc R . . . . C00C C 0.7179(3) 0.4527(3) 0.3963(3) 0.0375(9) Uani 1 1 d . . . . . H00E H 0.7759 0.4211 0.4008 0.045 Uiso 1 1 calc R . . . . H00F H 0.7286 0.5104 0.3658 0.045 Uiso 1 1 calc R . . . . C00D C 0.5862(5) 0.5172(4) 0.2588(5) 0.067(2) Uani 1 1 d . . . . . H00G H 0.5318 0.5531 0.2523 0.101 Uiso 1 1 calc GR . . . . H00H H 0.6023 0.4913 0.2008 0.101 Uiso 1 1 calc GR . . . . H00I H 0.6350 0.5553 0.2800 0.101 Uiso 1 1 calc GR . . . . C00E C 0.6964(5) 0.3911(3) 0.5445(4) 0.0542(15) Uani 1 1 d . . . . . H00J H 0.6676 0.4010 0.6025 0.081 Uiso 1 1 calc GR . . . . H00K H 0.7604 0.3809 0.5534 0.081 Uiso 1 1 calc GR . . . . H00L H 0.6697 0.3388 0.5156 0.081 Uiso 1 1 calc GR . . . . C00G C 0.5217(4) 0.3669(4) 0.2920(4) 0.0295(9) Uani 0.62 1 d . . . A 1 H00M H 0.5368 0.3149 0.3300 0.035 Uiso 0.62 1 calc R . . A 1 H00N H 0.5399 0.3529 0.2299 0.035 Uiso 0.62 1 calc R . . A 1 C3 C 0.6551(4) 0.3980(3) 0.3415(3) 0.0450(11) Uani 1 1 d . . . . . H3A H 0.6842 0.3826 0.2841 0.054 Uiso 1 1 calc R . . . . H3B H 0.6420 0.3415 0.3734 0.054 Uiso 1 1 calc R . . . . N1 N 0.38740(16) 0.38740(16) 0.38740(16) 0.0204(6) Uani 1 3 d S T P . . O1 O 0.4794(4) 0.9794(4) 0.5206(4) 0.070(2) Uani 1 3 d S T P . . N3 N 0.5704(2) 0.4454(3) 0.3233(3) 0.0487(11) Uani 1 1 d . . . . . C0AA C 0.4922(9) 0.9517(6) 0.4415(5) 0.0291(18) Uani 0.3333 1 d . . . . . H0AA H 0.5527 0.9271 0.4366 0.044 Uiso 0.3333 1 calc GR . . . . H0AB H 0.4854 1.0016 0.3996 0.044 Uiso 0.3333 1 calc GR . . . . H0AC H 0.4485 0.9051 0.4273 0.044 Uiso 0.3333 1 calc GR . . . . C00H C 0.4995(6) 0.4002(5) 0.2614(5) 0.0238(11) Uani 0.38 1 d . . . A 2 H00O H 0.4613 0.4460 0.2326 0.029 Uiso 0.38 1 calc R . . A 2 H00P H 0.5293 0.3647 0.2141 0.029 Uiso 0.38 1 calc R . . A 2 C1AA C 0.4228(4) 0.3828(4) 0.2949(3) 0.0281(9) Uani 0.62 1 d . . . A 1 H1AA H 0.4091 0.4395 0.2637 0.034 Uiso 0.62 1 calc R . . A 1 H1AB H 0.3921 0.3340 0.2625 0.034 Uiso 0.62 1 calc R . . A 1 C1AB C 0.4432(6) 0.3394(5) 0.3218(5) 0.0228(12) Uani 0.38 1 d . . . A 2 H1AC H 0.4038 0.3023 0.2837 0.027 Uiso 0.38 1 calc R . . A 2 H1AD H 0.4837 0.2985 0.3544 0.027 Uiso 0.38 1 calc R . . A 2 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 0.01389(3) 0.01389(3) 0.01389(3) 0.00117(3) 0.00117(3) 0.00117(3) I002 0.02480(6) 0.02480(6) 0.02480(6) 0.00013(6) 0.00013(6) 0.00013(6) I003 0.02978(7) 0.02978(7) 0.02978(7) -0.00176(8) -0.00176(8) 0.00176(8) N005 0.0311(12) 0.0340(12) 0.0254(11) 0.0048(9) 0.0096(9) 0.0113(10) N006 0.0233(7) 0.0233(7) 0.0233(7) -0.0006(7) -0.0006(7) -0.0006(7) C008 0.0204(11) 0.0445(18) 0.0303(14) 0.0132(13) 0.0056(10) 0.0080(11) C009 0.0230(12) 0.0385(16) 0.0294(14) 0.0024(12) -0.0049(11) 0.0011(12) C00C 0.0357(17) 0.048(2) 0.0293(15) 0.0089(14) 0.0136(13) 0.0180(16) C00D 0.065(4) 0.037(2) 0.101(5) -0.016(3) -0.039(4) 0.011(2) C00E 0.085(4) 0.0327(19) 0.045(2) 0.0100(17) 0.026(3) 0.018(2) C00G 0.034(2) 0.029(2) 0.026(2) -0.0008(18) 0.0053(17) 0.0083(18) C3 0.076(3) 0.0256(15) 0.0339(17) -0.0037(12) 0.026(2) 0.0051(17) N1 0.0204(6) 0.0204(6) 0.0204(6) -0.0010(6) -0.0010(6) -0.0010(6) O1 0.070(2) 0.070(2) 0.070(2) 0.000(2) 0.000(2) 0.000(2) N3 0.0276(14) 0.060(2) 0.058(2) -0.038(2) 0.0171(14) -0.0105(14) C0AA 0.048(6) 0.023(3) 0.017(3) -0.003(2) -0.005(3) -0.010(4) C00H 0.024(3) 0.029(3) 0.019(2) -0.004(2) 0.001(2) -0.002(3) C1AA 0.034(2) 0.032(2) 0.0186(16) -0.0064(16) -0.0024(16) -0.0038(19) C1AB 0.028(3) 0.017(2) 0.024(3) -0.005(2) 0.004(2) -0.003(2) 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' I I -0.4742 1.8119 '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 N005 Eu01 N005 100.09(9) 9 5 N005 Eu01 N005 100.09(9) 9 . N005 Eu01 N005 100.09(9) 5 . N005 Eu01 N006 62.27(7) 5 . N005 Eu01 N006 62.27(7) . . N005 Eu01 N006 62.27(7) 9 . N005 Eu01 N3 98.79(12) 5 . N005 Eu01 N3 156.72(12) . 5 N005 Eu01 N3 63.10(10) 5 5 N005 Eu01 N3 156.72(12) 5 9 N005 Eu01 N3 98.79(12) 9 5 N005 Eu01 N3 63.10(10) . . N005 Eu01 N3 156.72(12) 9 . N005 Eu01 N3 63.10(10) 9 9 N005 Eu01 N3 98.79(12) . 9 N1 Eu01 N005 117.73(7) . 5 N1 Eu01 N005 117.73(7) . . N1 Eu01 N005 117.73(7) . 9 N1 Eu01 N006 180.00(6) . . N1 Eu01 N3 63.67(7) . . N1 Eu01 N3 63.67(7) . 9 N1 Eu01 N3 63.67(7) . 5 N3 Eu01 N006 116.33(7) . . N3 Eu01 N006 116.33(7) 9 . N3 Eu01 N006 116.33(7) 5 . N3 Eu01 N3 101.83(9) . 5 N3 Eu01 N3 101.83(9) . 9 N3 Eu01 N3 101.83(9) 9 5 C008 N005 Eu01 113.90(19) . . C008 N005 C00C 107.0(3) . . C008 N005 C00E 109.0(4) . . C00C N005 Eu01 114.2(2) . . C00E N005 Eu01 102.4(3) . . C00E N005 C00C 110.2(3) . . C009 N006 Eu01 110.0(2) 5 . C009 N006 Eu01 110.0(2) . . C009 N006 Eu01 110.0(2) 9 . C009 N006 C009 108.9(2) . 5 C009 N006 C009 108.9(2) . 9 C009 N006 C009 108.9(2) 9 5 N005 C008 H00A 108.9 . . N005 C008 H00B 108.9 . . N005 C008 C009 113.5(3) . . H00A C008 H00B 107.7 . . C009 C008 H00A 108.9 . . C009 C008 H00B 108.9 . . N006 C009 C008 113.3(3) . . N006 C009 H00C 108.9 . . N006 C009 H00D 108.9 . . C008 C009 H00C 108.9 . . C008 C009 H00D 108.9 . . H00C C009 H00D 107.7 . . N005 C00C H00E 109.1 . . N005 C00C H00F 109.1 . . N005 C00C C3 112.6(3) . . H00E C00C H00F 107.8 . . C3 C00C H00E 109.1 . . C3 C00C H00F 109.1 . . H00G C00D H00H 109.5 . . H00G C00D H00I 109.5 . . H00H C00D H00I 109.5 . . N3 C00D H00G 109.5 . . N3 C00D H00H 109.5 . . N3 C00D H00I 109.5 . . N005 C00E H00J 109.5 . . N005 C00E H00K 109.5 . . N005 C00E H00L 109.5 . . H00J C00E H00K 109.5 . . H00J C00E H00L 109.5 . . H00K C00E H00L 109.5 . . H00M C00G H00N 108.1 . . N3 C00G H00M 109.5 . . N3 C00G H00N 109.5 . . N3 C00G C1AA 110.8(4) . . C1AA C00G H00M 109.5 . . C1AA C00G H00N 109.5 . . C00C C3 H3A 109.2 . . C00C C3 H3B 109.2 . . H3A C3 H3B 107.9 . . N3 C3 C00C 112.2(3) . . N3 C3 H3A 109.2 . . N3 C3 H3B 109.2 . . C1AA N1 Eu01 111.1(3) 5 . C1AA N1 Eu01 111.1(3) 9 . C1AA N1 Eu01 111.1(3) . . C1AA N1 C1AA 107.8(3) 9 . C1AA N1 C1AA 107.8(3) 5 . C1AA N1 C1AA 107.8(3) 5 9 C1AB N1 Eu01 109.8(4) 9 . C1AB N1 Eu01 109.8(4) . . C1AB N1 Eu01 109.8(4) 5 . C1AB N1 C1AB 109.1(4) . 5 C1AB N1 C1AB 109.1(4) 9 5 C1AB N1 C1AB 109.1(4) . 9 C0AA O1 C0AA 102.3(7) 8_656 . C0AA O1 C0AA 102.3(7) . 11_466 C0AA O1 C0AA 102.3(7) 8_656 11_466 C00D N3 Eu01 117.1(3) . . C00D N3 C3 109.6(4) . . C00D N3 C00H 92.0(5) . . C00G N3 Eu01 107.8(3) . . C00G N3 C00D 117.3(5) . . C00G N3 C3 95.8(4) . . C3 N3 Eu01 106.7(3) . . C3 N3 C00H 118.9(4) . . C00H N3 Eu01 112.4(3) . . O1 C0AA H0AA 109.5 . . O1 C0AA H0AB 109.5 . . O1 C0AA H0AC 109.5 . . H0AA C0AA H0AB 109.5 . . H0AA C0AA H0AC 109.5 . . H0AB C0AA H0AC 109.5 . . N3 C00H H00O 110.5 . . N3 C00H H00P 110.5 . . H00O C00H H00P 108.7 . . C1AB C00H N3 106.2(6) . . C1AB C00H H00O 110.5 . . C1AB C00H H00P 110.5 . . C00G C1AA H1AA 109.0 . . C00G C1AA H1AB 109.0 . . N1 C1AA C00G 112.8(4) . . N1 C1AA H1AA 109.0 . . N1 C1AA H1AB 109.0 . . H1AA C1AA H1AB 107.8 . . N1 C1AB C00H 114.4(6) . . N1 C1AB H1AC 108.7 . . N1 C1AB H1AD 108.7 . . C00H C1AB H1AC 108.7 . . C00H C1AB H1AD 108.7 . . H1AC C1AB H1AD 107.6 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Eu01 N005 2.832(3) 9 Eu01 N005 2.832(3) 5 Eu01 N005 2.832(3) . Eu01 N006 2.975(5) . Eu01 N1 2.822(4) . Eu01 N3 2.917(4) 9 Eu01 N3 2.917(4) . Eu01 N3 2.917(4) 5 N005 C008 1.453(6) . N005 C00C 1.484(5) . N005 C00E 1.470(5) . N006 C009 1.471(4) 9 N006 C009 1.471(4) . N006 C009 1.471(4) 5 C008 H00A 0.9900 . C008 H00B 0.9900 . C008 C009 1.501(5) . C009 H00C 0.9900 . C009 H00D 0.9900 . C00C H00E 0.9900 . C00C H00F 0.9900 . C00C C3 1.492(7) . C00D H00G 0.9800 . C00D H00H 0.9800 . C00D H00I 0.9800 . C00D N3 1.464(9) . C00E H00J 0.9800 . C00E H00K 0.9800 . C00E H00L 0.9800 . C00G H00M 0.9900 . C00G H00N 0.9900 . C00G N3 1.461(7) . C00G C1AA 1.500(8) . C3 H3A 0.9900 . C3 H3B 0.9900 . C3 N3 1.479(7) . N1 C1AA 1.484(5) 9 N1 C1AA 1.484(5) 5 N1 C1AA 1.484(5) . N1 C1AB 1.476(8) . N1 C1AB 1.476(8) 5 N1 C1AB 1.476(8) 9 O1 C0AA 1.268(10) 11_466 O1 C0AA 1.268(10) 8_656 O1 C0AA 1.268(10) . N3 C00H 1.564(9) . C0AA H0AA 0.9800 . C0AA H0AB 0.9800 . C0AA H0AC 0.9800 . C00H H00O 0.9900 . C00H H00P 0.9900 . C00H C1AB 1.535(11) . C1AA H1AA 0.9900 . C1AA H1AB 0.9900 . C1AB H1AC 0.9900 . C1AB H1AD 0.9900 .