#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:27:06 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301840 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/17/4341717.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_4341717
loop_
_publ_author_name
'Zhou, Xianju'
'Zhao, Xiaoqi'
'Wang, Yongjie'
'Wu, Bing'
'Shen, Jun'
'Li, Li'
'Li, Qingxu'
_publ_section_title
;
 Eu(III) and Tb(III) Complexes with the Nonsteroidal Anti-Inflammatory
 Drug Carprofen: Synthesis, Crystal Structure, and Photophysical
 Properties.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141117155401003
_journal_paper_doi               10.1021/ic501252x
_journal_year                    2014
_chemical_formula_moiety         'C96 H80 Cl6 Eu2 N8 O14'
_chemical_formula_sum            'C96 H80 Cl6 Eu2 N8 O14'
_chemical_formula_weight         2086.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.968(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.2220(17)
_cell_length_b                   14.2730(4)
_cell_length_c                   22.5073(12)
_cell_measurement_reflns_used    11505
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.5646
_cell_measurement_theta_min      3.1103
_cell_volume                     8745.8(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26780
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  0.7094
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0262P)²+19.6292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                6710
_reflns_number_total             7999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501252x_si_001.cif
_cod_data_source_block           131018_chongyou_9
_cod_original_cell_volume        8745.8(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4341717
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.760954(6) 0.671772(11) 0.942054(9) 0.02353(6) Uani 1 1 d . . .
Cl1 Cl 0.96876(3) 1.40160(7) 0.97843(6) 0.0512(3) Uani 1 1 d . . .
Cl2 Cl 0.46857(4) 0.58258(9) 1.13082(7) 0.0631(3) Uani 1 1 d . . .
Cl3 Cl 0.46936(4) 0.07214(12) 0.82294(7) 0.0791(4) Uani 1 1 d . . .
O1 O 0.74449(9) 0.81159(17) 0.86539(13) 0.0358(6) Uani 1 1 d . A .
O2 O 0.75989(8) 0.83797(15) 0.97212(13) 0.0293(5) Uani 1 1 d . . .
O3 O 0.66628(8) 0.80804(17) 0.94477(14) 0.0376(6) Uani 1 1 d . . .
O4 O 0.67679(8) 0.70251(17) 0.88191(13) 0.0362(6) Uani 1 1 d . . .
O5 O 0.76182(8) 0.50334(16) 0.94949(13) 0.0321(5) Uani 1 1 d . A .
O6 O 0.72659(9) 0.56016(17) 0.83995(13) 0.0399(6) Uani 1 1 d . A .
O7 O 0.81963(10) 0.65827(19) 0.91590(16) 0.0465(7) Uani 1 1 d . . .
N1 N 0.80174(10) 1.15437(19) 0.79431(15) 0.0320(7) Uani 1 1 d . . .
H1 H 0.7848 1.1396 0.7480 0.038 Uiso 1 1 calc R . .
N2 N 0.60796(12) 0.5447(2) 1.0525(2) 0.0516(9) Uani 1 1 d . . .
H2 H 0.6345 0.5106 1.0695 0.062 Uiso 1 1 calc R . .
N3 N 0.67568(10) 0.1380(2) 0.93926(17) 0.0348(7) Uani 1 1 d . . .
H3 H 0.7030 0.1081 0.9710 0.042 Uiso 1 1 calc R . .
N4 N 0.86329(10) 0.6707(2) 0.86836(17) 0.0345(7) Uani 1 1 d . . .
C1 C 0.86148(12) 1.2674(2) 0.80116(19) 0.0324(8) Uani 1 1 d . . .
H1A H 0.8495 1.2628 0.7515 0.039 Uiso 1 1 calc R . .
C2 C 0.90085(12) 1.3248(2) 0.8487(2) 0.0361(9) Uani 1 1 d . . .
H2A H 0.9164 1.3604 0.8315 0.043 Uiso 1 1 calc R . .
C3 C 0.91790(12) 1.3308(2) 0.9211(2) 0.0355(9) Uani 1 1 d . . .
C4 C 0.89705(12) 1.2815(2) 0.94953(19) 0.0299(8) Uani 1 1 d . . .
H4 H 0.9090 1.2871 0.9991 0.036 Uiso 1 1 calc R . .
C5 C 0.85754(11) 1.2227(2) 0.90228(18) 0.0261(7) Uani 1 1 d . . .
C6 C 0.84040(11) 1.2172(2) 0.82939(18) 0.0278(7) Uani 1 1 d . . .
C7 C 0.79429(12) 1.1188(2) 0.84443(18) 0.0278(7) Uani 1 1 d . . .
C8 C 0.82801(12) 1.1590(2) 0.91242(18) 0.0256(7) Uani 1 1 d . . .
C9 C 0.82795(13) 1.1317(2) 0.97173(19) 0.0315(8) Uani 1 1 d . . .
H9 H 0.8512 1.1575 1.0183 0.038 Uiso 1 1 calc R . .
C10 C 0.79440(13) 1.0678(2) 0.9626(2) 0.0342(8) Uani 1 1 d . A .
H10 H 0.7948 1.0484 1.0033 0.041 Uiso 1 1 calc R . .
C11 C 0.75934(13) 1.0305(2) 0.8942(2) 0.0332(8) Uani 1 1 d . . .
C12 C 0.75931(12) 1.0544(2) 0.8342(2) 0.0336(8) Uani 1 1 d . A .
H12 H 0.7363 1.0277 0.7879 0.040 Uiso 1 1 calc R . .
C13 C 0.72170(14) 0.9641(3) 0.8895(2) 0.0255(10) Uani 0.861(7) 1 d P A 1
H13 H 0.7159 0.9838 0.9266 0.031 Uiso 0.861(7) 1 calc PR A 1
C14 C 0.67225(15) 0.9653(3) 0.8151(3) 0.0351(12) Uani 0.861(7) 1 d P A 1
H14A H 0.6596 1.0295 0.8031 0.053 Uiso 0.861(7) 1 calc PR A 1
H14B H 0.6488 0.9251 0.8164 0.053 Uiso 0.861(7) 1 calc PR A 1
H14C H 0.6767 0.9419 0.7783 0.053 Uiso 0.861(7) 1 calc PR A 1
C15 C 0.74271(12) 0.8650(2) 0.9078(2) 0.0297(8) Uani 1 1 d . . .
C16 C 0.58175(16) 0.4886(3) 1.1307(3) 0.0565(12) Uani 1 1 d . . .
H16 H 0.6072 0.4435 1.1564 0.068 Uiso 1 1 calc R . .
C17 C 0.54759(16) 0.5013(3) 1.1463(2) 0.0521(11) Uani 1 1 d . . .
H17 H 0.5493 0.4646 1.1829 0.063 Uiso 1 1 calc R . .
C18 C 0.51053(14) 0.5679(3) 1.1083(2) 0.0437(10) Uani 1 1 d . . .
C19 C 0.50671(13) 0.6215(3) 1.0548(2) 0.0424(9) Uani 1 1 d . . .
H19 H 0.4812 0.6665 1.0293 0.051 Uiso 1 1 calc R . .
C20 C 0.54099(12) 0.6085(3) 1.0387(2) 0.0360(9) Uani 1 1 d . . .
C21 C 0.57860(14) 0.5419(3) 1.0777(2) 0.0427(10) Uani 1 1 d . . .
C22 C 0.58960(12) 0.6087(3) 0.9966(2) 0.0388(9) Uani 1 1 d . . .
C23 C 0.54817(12) 0.6508(3) 0.9876(2) 0.0354(9) Uani 1 1 d . . .
C24 C 0.52331(14) 0.7184(3) 0.9343(2) 0.0482(11) Uani 1 1 d . . .
H24 H 0.4951 0.7479 0.9269 0.058 Uiso 1 1 calc R . .
C25 C 0.53947(13) 0.7428(3) 0.8922(2) 0.0448(10) Uani 1 1 d . . .
H25 H 0.5222 0.7895 0.8560 0.054 Uiso 1 1 calc R . .
C26 C 0.58033(12) 0.7009(3) 0.9016(2) 0.0380(9) Uani 1 1 d . B .
C27 C 0.60571(13) 0.6329(3) 0.9542(2) 0.0443(10) Uani 1 1 d . . .
H27 H 0.6337 0.6035 0.9610 0.053 Uiso 1 1 calc R . .
C28 C 0.59577(13) 0.7266(3) 0.8516(2) 0.0445(10) Uani 1 1 d . . .
H28 H 0.5785 0.7861 0.8264 0.053 Uiso 0.855(7) 1 calc PR B 1
H28A H 0.5915 0.6677 0.8244 0.053 Uiso 0.145(7) 1 calc PR B 2
C29 C 0.57986(18) 0.6536(4) 0.7941(3) 0.0637(17) Uani 0.855(7) 1 d P B 1
H29A H 0.5957 0.5938 0.8171 0.096 Uiso 0.855(7) 1 calc PR B 1
H29B H 0.5894 0.6732 0.7621 0.096 Uiso 0.855(7) 1 calc PR B 1
H29C H 0.5441 0.6462 0.7658 0.096 Uiso 0.855(7) 1 calc PR B 1
C30 C 0.65044(12) 0.7462(3) 0.8961(2) 0.0345(8) Uani 1 1 d . B .
C31 C 0.61441(14) 0.0342(3) 0.9390(2) 0.0437(10) Uani 1 1 d . . .
H31 H 0.6377 -0.0103 0.9724 0.052 Uiso 1 1 calc R . .
C32 C 0.56535(15) 0.0230(3) 0.9087(2) 0.0498(11) Uani 1 1 d . . .
H32 H 0.5542 -0.0306 0.9204 0.060 Uiso 1 1 calc R . .
C33 C 0.53177(14) 0.0901(3) 0.8608(2) 0.0481(11) Uani 1 1 d . . .
C34 C 0.54582(14) 0.1683(3) 0.8417(2) 0.0437(10) Uani 1 1 d . . .
H34 H 0.5224 0.2140 0.8102 0.052 Uiso 1 1 calc R . .
C35 C 0.59535(12) 0.1791(2) 0.86968(18) 0.0314(8) Uani 1 1 d . . .
C36 C 0.62931(13) 0.1130(2) 0.9192(2) 0.0340(8) Uani 1 1 d . . .
C37 C 0.67239(12) 0.2169(2) 0.90201(18) 0.0290(8) Uani 1 1 d . . .
C38 C 0.62317(12) 0.2464(2) 0.85870(18) 0.0305(8) Uani 1 1 d . . .
C39 C 0.61128(14) 0.3257(3) 0.8157(2) 0.0397(9) Uani 1 1 d . . .
H39 H 0.5783 0.3474 0.7860 0.048 Uiso 1 1 calc R . .
C40 C 0.64825(15) 0.3724(3) 0.8169(2) 0.0426(9) Uani 1 1 d . . .
H40 H 0.6404 0.4273 0.7883 0.051 Uiso 1 1 calc R . .
C41 C 0.69703(14) 0.3407(2) 0.8592(2) 0.0375(9) Uani 1 1 d . . .
C42 C 0.70944(13) 0.2633(2) 0.9022(2) 0.0339(8) Uani 1 1 d . . .
H42 H 0.7424 0.2417 0.9315 0.041 Uiso 1 1 calc R . .
C43 C 0.7390(2) 0.3888(3) 0.8590(3) 0.0301(11) Uani 0.818(7) 1 d P A 1
H43 H 0.7707 0.3574 0.8961 0.036 Uiso 0.818(7) 1 calc PR A 1
C44 C 0.7316(2) 0.3822(3) 0.7865(3) 0.0445(13) Uani 0.818(7) 1 d P A 1
H44A H 0.7310 0.3162 0.7741 0.067 Uiso 0.818(7) 1 calc PR A 1
H44B H 0.7586 0.4142 0.7890 0.067 Uiso 0.818(7) 1 calc PR A 1
H44C H 0.7004 0.4119 0.7493 0.067 Uiso 0.818(7) 1 calc PR A 1
C45 C 0.74144(13) 0.4912(2) 0.8824(2) 0.0324(8) Uani 1 1 d . . .
C46 C 0.83413(14) 0.7035(3) 0.8842(2) 0.0417(9) Uani 1 1 d . . .
H46 H 0.8231 0.7663 0.8708 0.050 Uiso 1 1 calc R . .
C47 C 0.87863(17) 0.7252(3) 0.8301(3) 0.0584(12) Uani 1 1 d . . .
H47A H 0.8658 0.6962 0.7829 0.088 Uiso 1 1 calc R . .
H47B H 0.9146 0.7270 0.8587 0.088 Uiso 1 1 calc R . .
H47C H 0.8659 0.7892 0.8227 0.088 Uiso 1 1 calc R . .
C48 C 0.8820(2) 0.5767(4) 0.8886(3) 0.0779(17) Uani 1 1 d . . .
H48A H 0.8727 0.5498 0.9191 0.117 Uiso 1 1 calc R . .
H48B H 0.9179 0.5778 0.9156 0.117 Uiso 1 1 calc R . .
H48C H 0.8683 0.5385 0.8448 0.117 Uiso 1 1 calc R . .
C43A C 0.7184(10) 0.4071(17) 0.8325(15) 0.0301(11) Uani 0.182(7) 1 d P A 2
H43A H 0.6951 0.4241 0.7802 0.036 Uiso 0.182(7) 1 calc PR A 2
C44A C 0.7627(9) 0.3594(15) 0.8493(14) 0.0445(13) Uani 0.182(7) 1 d P A 2
H44D H 0.7858 0.3525 0.9019 0.067 Uiso 0.182(7) 1 calc PR A 2
H44E H 0.7781 0.3965 0.8307 0.067 Uiso 0.182(7) 1 calc PR A 2
H44F H 0.7540 0.2974 0.8264 0.067 Uiso 0.182(7) 1 calc PR A 2
C13A C 0.7104(10) 0.9435(18) 0.8483(17) 0.0255(10) Uani 0.139(7) 1 d P A 2
H13A H 0.6999 0.9274 0.7981 0.031 Uiso 0.139(7) 1 calc PR A 2
C14A C 0.6731(10) 0.9690(19) 0.8537(19) 0.0351(12) Uani 0.139(7) 1 d P A 2
H14D H 0.6864 0.9828 0.9045 0.053 Uiso 0.139(7) 1 calc PR A 2
H14E H 0.6493 0.9176 0.8365 0.053 Uiso 0.139(7) 1 calc PR A 2
H14F H 0.6568 1.0249 0.8241 0.053 Uiso 0.139(7) 1 calc PR A 2
C29A C 0.5669(10) 0.795(3) 0.7966(17) 0.0637(17) Uani 0.145(7) 1 d P B 2
H29D H 0.5323 0.7763 0.7678 0.096 Uiso 0.145(7) 1 calc PR B 2
H29E H 0.5782 0.8007 0.7650 0.096 Uiso 0.145(7) 1 calc PR B 2
H29F H 0.5704 0.8560 0.8195 0.096 Uiso 0.145(7) 1 calc PR B 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'
Cl Cl 0.1484 0.1585 '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
O3 Eu1 O7 78.01(10) 7_667 .
O3 Eu1 O4 139.41(8) 7_667 .
O7 Eu1 O4 139.27(9) . .
O3 Eu1 O2 73.90(8) 7_667 7_667
O7 Eu1 O2 149.52(9) . 7_667
O4 Eu1 O2 71.16(8) . 7_667
O3 Eu1 O5 94.84(8) 7_667 .
O7 Eu1 O5 87.53(9) . .
O4 Eu1 O5 100.93(8) . .
O2 Eu1 O5 83.33(7) 7_667 .
O3 Eu1 O2 75.47(8) 7_667 .
O7 Eu1 O2 106.97(9) . .
O4 Eu1 O2 77.25(8) . .
O2 Eu1 O2 77.25(8) 7_667 .
O5 Eu1 O2 160.04(8) . .
O3 Eu1 O6 137.53(8) 7_667 .
O7 Eu1 O6 73.81(9) . .
O4 Eu1 O6 79.72(8) . .
O2 Eu1 O6 121.20(8) 7_667 .
O5 Eu1 O6 53.30(8) . .
O2 Eu1 O6 143.23(8) . .
O3 Eu1 O1 109.85(9) 7_667 .
O7 Eu1 O1 77.03(9) . .
O4 Eu1 O1 74.57(8) . .
O2 Eu1 O1 123.71(8) 7_667 .
O5 Eu1 O1 147.00(8) . .
O2 Eu1 O1 52.25(8) . .
O6 Eu1 O1 94.09(8) . .
O3 Eu1 C45 116.76(10) 7_667 .
O7 Eu1 C45 78.56(10) . .
O4 Eu1 C45 91.35(9) . .
O2 Eu1 C45 103.76(9) 7_667 .
O5 Eu1 C45 26.69(9) . .
O2 Eu1 C45 167.66(9) . .
O6 Eu1 C45 26.66(9) . .
O1 Eu1 C45 120.46(10) . .
O3 Eu1 C15 95.96(10) 7_667 .
O7 Eu1 C15 95.20(9) . .
O4 Eu1 C15 70.29(9) . .
O2 Eu1 C15 99.20(9) 7_667 .
O5 Eu1 C15 169.19(9) . .
O2 Eu1 C15 26.68(9) . .
O6 Eu1 C15 117.47(10) . .
O1 Eu1 C15 26.13(9) . .
C45 Eu1 C15 144.02(11) . .
O3 Eu1 Eu1 70.26(6) 7_667 7_667
O7 Eu1 Eu1 137.14(7) . 7_667
O4 Eu1 Eu1 69.70(6) . 7_667
O2 Eu1 Eu1 39.30(5) 7_667 7_667
O5 Eu1 Eu1 122.49(6) . 7_667
O2 Eu1 Eu1 37.95(5) . 7_667
O6 Eu1 Eu1 147.86(6) . 7_667
O1 Eu1 Eu1 87.27(6) . 7_667
C45 Eu1 Eu1 141.66(7) . 7_667
C15 Eu1 Eu1 61.35(7) . 7_667
C15 O1 Eu1 92.7(2) . .
C15 O2 Eu1 141.6(2) . 7_667
C15 O2 Eu1 92.7(2) . .
Eu1 O2 Eu1 102.75(8) 7_667 .
C30 O3 Eu1 134.0(2) . 7_667
C30 O4 Eu1 136.1(2) . .
C45 O5 Eu1 94.4(2) . .
C45 O6 Eu1 91.6(2) . .
C46 O7 Eu1 138.7(2) . .
C7 N1 C6 108.3(3) . .
C7 N1 H1 125.8 . .
C6 N1 H1 125.8 . .
C22 N2 C21 110.2(3) . .
C22 N2 H2 124.9 . .
C21 N2 H2 124.9 . .
C37 N3 C36 109.3(3) . .
C37 N3 H3 125.4 . .
C36 N3 H3 125.4 . .
C46 N4 C48 120.4(3) . .
C46 N4 C47 122.8(3) . .
C48 N4 C47 116.8(3) . .
C6 C1 C2 116.9(3) . .
C6 C1 H1A 121.5 . .
C2 C1 H1A 121.5 . .
C1 C2 C3 120.8(3) . .
C1 C2 H2A 119.6 . .
C3 C2 H2A 119.6 . .
C4 C3 C2 122.6(3) . .
C4 C3 Cl1 119.1(3) . .
C2 C3 Cl1 118.3(3) . .
C3 C4 C5 117.2(3) . .
C3 C4 H4 121.4 . .
C5 C4 H4 121.4 . .
C6 C5 C4 120.0(3) . .
C6 C5 C8 107.0(3) . .
C4 C5 C8 133.0(3) . .
N1 C6 C1 128.4(3) . .
N1 C6 C5 109.1(3) . .
C1 C6 C5 122.4(3) . .
N1 C7 C12 129.0(3) . .
N1 C7 C8 109.6(3) . .
C12 C7 C8 121.4(3) . .
C9 C8 C7 119.5(3) . .
C9 C8 C5 134.5(3) . .
C7 C8 C5 106.0(3) . .
C10 C9 C8 119.6(3) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 121.0(3) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 120.8(3) . .
C12 C11 C13 122.7(4) . .
C10 C11 C13 116.5(3) . .
C12 C11 C13A 96.4(10) . .
C10 C11 C13A 142.5(10) . .
C13 C11 C13A 26.8(9) . .
C7 C12 C11 117.6(3) . .
C7 C12 H12 121.2 . .
C11 C12 H12 121.2 . .
C11 C13 C15 109.1(3) . .
C11 C13 C14 113.2(4) . .
C15 C13 C14 110.1(4) . .
C11 C13 H13 108.1 . .
C15 C13 H13 108.1 . .
C14 C13 H13 108.1 . .
O1 C15 O2 119.8(3) . .
O1 C15 C13 125.0(3) . .
O2 C15 C13 115.2(3) . .
O1 C15 C13A 95.2(12) . .
O2 C15 C13A 144.4(12) . .
C13 C15 C13A 30.6(11) . .
O1 C15 Eu1 61.15(17) . .
O2 C15 Eu1 60.62(16) . .
C13 C15 Eu1 165.7(2) . .
C13A C15 Eu1 147.8(11) . .
C21 C16 C17 119.2(4) . .
C21 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C16 C17 C18 119.9(4) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C19 C18 C17 121.7(4) . .
C19 C18 Cl2 120.0(3) . .
C17 C18 Cl2 118.3(3) . .
C18 C19 C20 118.5(3) . .
C18 C19 H19 120.7 . .
C20 C19 H19 120.7 . .
C19 C20 C21 119.6(4) . .
C19 C20 C23 133.6(3) . .
C21 C20 C23 106.8(3) . .
C16 C21 N2 130.9(4) . .
C16 C21 C20 121.1(4) . .
N2 C21 C20 107.9(4) . .
C27 C22 N2 130.6(3) . .
C27 C22 C23 121.9(4) . .
N2 C22 C23 107.5(3) . .
C24 C23 C22 118.2(4) . .
C24 C23 C20 134.2(3) . .
C22 C23 C20 107.6(3) . .
C25 C24 C23 119.9(3) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 121.4(4) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C27 C26 C25 119.8(4) . .
C27 C26 C28 120.2(3) . .
C25 C26 C28 119.9(4) . .
C22 C27 C26 118.7(3) . .
C22 C27 H27 120.6 . .
C26 C27 H27 120.6 . .
C29A C28 C29 90.1(13) . .
C29A C28 C30 113.6(12) . .
C29 C28 C30 113.3(3) . .
C29A C28 C26 117.3(13) . .
C29 C28 C26 111.6(4) . .
C30 C28 C26 109.8(3) . .
C29A C28 H28 17.4 . .
C29 C28 H28 107.3 . .
C30 C28 H28 107.3 . .
C26 C28 H28 107.3 . .
C29A C28 H28A 104.9 . .
C29 C28 H28A 15.0 . .
C30 C28 H28A 104.9 . .
C26 C28 H28A 104.9 . .
H28 C28 H28A 122.2 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
O4 C30 O3 124.3(3) . .
O4 C30 C28 119.1(3) . .
O3 C30 C28 116.7(3) . .
C32 C31 C36 118.2(4) . .
C32 C31 H31 120.9 . .
C36 C31 H31 120.9 . .
C31 C32 C33 120.0(4) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 122.5(4) . .
C34 C33 Cl3 119.2(3) . .
C32 C33 Cl3 118.3(3) . .
C33 C34 C35 118.4(4) . .
C33 C34 H34 120.8 . .
C35 C34 H34 120.8 . .
C34 C35 C36 119.3(3) . .
C34 C35 C38 134.4(3) . .
C36 C35 C38 106.3(3) . .
N3 C36 C31 129.5(3) . .
N3 C36 C35 108.9(3) . .
C31 C36 C35 121.6(3) . .
N3 C37 C42 128.8(3) . .
N3 C37 C38 108.9(3) . .
C42 C37 C38 122.3(3) . .
C39 C38 C37 118.7(3) . .
C39 C38 C35 134.7(3) . .
C37 C38 C35 106.6(3) . .
C40 C39 C38 118.9(3) . .
C40 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
C39 C40 C41 121.6(4) . .
C39 C40 H40 119.2 . .
C41 C40 H40 119.2 . .
C42 C41 C40 120.2(3) . .
C42 C41 C43A 140.7(10) . .
C40 C41 C43A 98.7(10) . .
C42 C41 C43 116.8(4) . .
C40 C41 C43 122.9(4) . .
C43A C41 C43 24.5(9) . .
C41 C42 C37 118.3(3) . .
C41 C42 H42 120.9 . .
C37 C42 H42 120.9 . .
C44 C43 C45 111.9(4) . .
C44 C43 C41 112.6(4) . .
C45 C43 C41 106.9(3) . .
C44 C43 H43 108.4 . .
C45 C43 H43 108.4 . .
C41 C43 H43 108.4 . .
O6 C45 O5 120.5(3) . .
O6 C45 C43A 104.2(10) . .
O5 C45 C43A 133.7(10) . .
O6 C45 C43 124.2(4) . .
O5 C45 C43 115.2(3) . .
C43A C45 C43 24.6(8) . .
O6 C45 Eu1 61.77(18) . .
O5 C45 Eu1 58.88(17) . .
C43A C45 Eu1 164.0(10) . .
C43 C45 Eu1 171.2(3) . .
O7 C46 N4 124.4(4) . .
O7 C46 H46 117.8 . .
N4 C46 H46 117.8 . .
N4 C47 H47A 109.5 . .
N4 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N4 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N4 C48 H48A 109.5 . .
N4 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N4 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C44A C43A C41 103.9(18) . .
C44A C43A C45 99.8(19) . .
C41 C43A C45 110.9(16) . .
C44A C43A H43A 113.7 . .
C41 C43A H43A 113.7 . .
C45 C43A H43A 113.7 . .
C43A C44A H44D 109.5 . .
C43A C44A H44E 109.5 . .
H44D C44A H44E 109.5 . .
C43A C44A H44F 109.5 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
C14A C13A C15 109(2) . .
C14A C13A C11 109(2) . .
C15 C13A C11 92.9(14) . .
C14A C13A H13A 114.6 . .
C15 C13A H13A 114.6 . .
C11 C13A H13A 114.6 . .
C13A C14A H14D 109.5 . .
C13A C14A H14E 109.5 . .
H14D C14A H14E 109.5 . .
C13A C14A H14F 109.5 . .
H14D C14A H14F 109.5 . .
H14E C14A H14F 109.5 . .
C28 C29A H29D 109.5 . .
C28 C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C28 C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O3 2.315(2) 7_667
Eu1 O7 2.345(2) .
Eu1 O4 2.346(2) .
Eu1 O2 2.401(2) 7_667
Eu1 O5 2.409(2) .
Eu1 O2 2.473(2) .
Eu1 O6 2.473(2) .
Eu1 O1 2.485(2) .
Eu1 C45 2.806(3) .
Eu1 C15 2.834(3) .
Eu1 Eu1 3.8075(3) 7_667
Cl1 C3 1.744(4) .
Cl2 C18 1.748(4) .
Cl3 C33 1.751(4) .
O1 C15 1.250(4) .
O2 C15 1.274(4) .
O2 Eu1 2.401(2) 7_667
O3 C30 1.263(4) .
O3 Eu1 2.315(2) 7_667
O4 C30 1.256(4) .
O5 C45 1.264(4) .
O6 C45 1.259(4) .
O7 C46 1.245(5) .
N1 C7 1.383(4) .
N1 C6 1.383(4) .
N1 H1 0.8800 .
N2 C22 1.381(5) .
N2 C21 1.382(5) .
N2 H2 0.8800 .
N3 C37 1.370(4) .
N3 C36 1.381(4) .
N3 H3 0.8800 .
N4 C46 1.297(4) .
N4 C48 1.439(5) .
N4 C47 1.453(5) .
C1 C6 1.385(5) .
C1 C2 1.386(5) .
C1 H1A 0.9500 .
C2 C3 1.388(5) .
C2 H2A 0.9500 .
C3 C4 1.375(5) .
C4 C5 1.399(5) .
C4 H4 0.9500 .
C5 C6 1.397(5) .
C5 C8 1.449(5) .
C7 C12 1.393(5) .
C7 C8 1.401(5) .
C8 C9 1.391(5) .
C9 C10 1.362(5) .
C9 H9 0.9500 .
C10 C11 1.398(5) .
C10 H10 0.9500 .
C11 C12 1.394(5) .
C11 C13 1.523(5) .
C11 C13A 1.82(3) .
C12 H12 0.9500 .
C13 C15 1.526(5) .
C13 C14 1.533(6) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C13A 1.60(3) .
C16 C21 1.367(6) .
C16 C17 1.380(6) .
C16 H16 0.9500 .
C17 C18 1.395(6) .
C17 H17 0.9500 .
C18 C19 1.368(6) .
C19 C20 1.393(5) .
C19 H19 0.9500 .
C20 C21 1.406(5) .
C20 C23 1.435(5) .
C22 C27 1.380(6) .
C22 C23 1.405(5) .
C23 C24 1.383(5) .
C24 C25 1.375(6) .
C24 H24 0.9500 .
C25 C26 1.385(5) .
C25 H25 0.9500 .
C26 C27 1.382(6) .
C26 C28 1.526(5) .
C27 H27 0.9500 .
C28 C29A 1.43(4) .
C28 C29 1.500(6) .
C28 C30 1.515(5) .
C28 H28 1.0000 .
C28 H28A 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C31 C32 1.369(5) .
C31 C36 1.400(5) .
C31 H31 0.9500 .
C32 C33 1.396(6) .
C32 H32 0.9500 .
C33 C34 1.369(6) .
C34 C35 1.393(5) .
C34 H34 0.9500 .
C35 C36 1.402(5) .
C35 C38 1.449(5) .
C37 C42 1.395(5) .
C37 C38 1.405(5) .
C38 C39 1.391(5) .
C39 C40 1.385(5) .
C39 H39 0.9500 .
C40 C41 1.403(5) .
C40 H40 0.9500 .
C41 C42 1.369(5) .
C41 C43A 1.50(3) .
C41 C43 1.555(6) .
C42 H42 0.9500 .
C43 C44 1.507(7) .
C43 C45 1.539(6) .
C43 H43 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C43A 1.52(3) .
C46 H46 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C43A C44A 1.46(3) .
C43A H43A 1.0000 .
C44A H44D 0.9800 .
C44A H44E 0.9800 .
C44A H44F 0.9800 .
C13A C14A 1.36(4) .
C13A H13A 1.0000 .
C14A H14D 0.9800 .
C14A H14E 0.9800 .
C14A H14F 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139142535
