#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/13/4331382.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_4331382
loop_
_publ_author_name
'Aurora Rodríguez-Rodríguez'
'David Esteban-Gómez'
'Andrés de Blas'
'Teresa Rodríguez-Blas'
'Mauro Botta'
'Raphaël Tripier'
'Carlos Platas-Iglesias'
_publ_contact_author_address
;
Departamento de Quimica Fundamental
Facultade de Ciencias
Universidade da Coruña
Rua da Fraga 10
15008 A Coruña
Spain
;
_publ_contact_author_email       andres.blas@udc.es
_publ_contact_author_fax         '+ 34 981 167065'
_publ_contact_author_name        'De Blas, Andrés'
_publ_contact_author_phone       '+ 34 981 167000'
_publ_section_title
;
 Solution Structure of Ln(III) Complexes with Macrocyclic Ligands Through
 Theoretical Evaluation of 1H NMR Contact Shifts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13419
_journal_page_last               13429
_journal_paper_doi               10.1021/ic302322r
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H32 Lu N6 O4, F6 P, 2(H2 O)'
_chemical_formula_sum            'C24 H36 F6 Lu N6 O6 P'
_chemical_formula_weight         824.53
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-06-20T13:20:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5298(5)
_cell_length_b                   15.8653(7)
_cell_length_c                   13.5839(5)
_cell_measurement_reflns_used    6005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.636
_cell_measurement_theta_min      2.4811
_cell_measurement_wavelength     0.71073
_cell_volume                     2915.8(2)
_computing_cell_refinement
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite.'
_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_data_reduction
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF2008, P.T. Beurskens ET AL. (2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'BRUKER-NONIUS X8 APEX KAPPA CCD'
_diffrn_measurement_method       'omega and phi rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31179
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         9.52
_exptl_absorpt_coefficient_mu    3.53
_exptl_absorpt_correction_T_max  0.6119
_exptl_absorpt_correction_T_min  0.4576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0075P)²+4.2976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                2065
_reflns_number_total             2825
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic302322r_si_002_1.cif
_cod_data_source_block           1217160_b1_2s
_cod_database_code               4331382
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y, -z-1/2'
'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
Lu1 Lu 0 0.214542(10) 0.25 0.00970(6) Uani 1 2 d S
C1 C -0.1406(2) 0.0619(2) 0.2000(2) 0.0171(7) Uani 1 1 d .
C2 C -0.1030(2) 0.0841(2) 0.0992(2) 0.0166(6) Uani 1 1 d .
C3 C -0.1288(2) 0.0407(2) 0.0147(2) 0.0193(7) Uani 1 1 d .
H3 H -0.1731 -0.0057 0.0173 0.023 Uiso 1 1 calc R
C4 C -0.0882(2) 0.0668(2) -0.0737(2) 0.0213(7) Uani 1 1 d .
H4 H -0.1062 0.0393 -0.1332 0.026 Uiso 1 1 calc R
C5 C -0.0213(2) 0.1329(2) -0.0754(2) 0.0196(7) Uani 1 1 d .
H5 H 0.0085 0.1503 -0.1354 0.024 Uiso 1 1 calc R
C6 C 0.0011(2) 0.17331(17) 0.01246(19) 0.0136(5) Uani 1 1 d .
C7 C 0.0715(2) 0.2455(2) 0.0208(2) 0.0147(6) Uani 1 1 d .
H7A H 0.1388 0.224 0.0346 0.018 Uiso 1 1 calc R
H7B H 0.0735 0.2768 -0.0423 0.018 Uiso 1 1 calc R
C8 C -0.0497(2) 0.3502(2) 0.0683(2) 0.0170(6) Uani 1 1 d .
H8A H -0.0894 0.3136 0.0244 0.02 Uiso 1 1 calc R
H8B H -0.0293 0.4005 0.0302 0.02 Uiso 1 1 calc R
C9 C -0.1124(2) 0.3774(2) 0.1546(2) 0.0177(7) Uani 1 1 d .
H9A H -0.0728 0.414 0.1986 0.021 Uiso 1 1 calc R
H9B H -0.1693 0.4107 0.1304 0.021 Uiso 1 1 calc R
C10 C -0.2299(2) 0.2631(2) 0.1544(2) 0.0217(7) Uani 1 1 d .
H10A H -0.2832 0.3039 0.1438 0.033 Uiso 1 1 calc R
H10B H -0.2555 0.2148 0.1915 0.033 Uiso 1 1 calc R
H10C H -0.2047 0.2438 0.0906 0.033 Uiso 1 1 calc R
C11 C 0.1205(2) 0.3649(2) 0.1223(2) 0.0187(7) Uani 1 1 d .
H11A H 0.0913 0.4171 0.1497 0.022 Uiso 1 1 calc R
H11B H 0.1544 0.3798 0.0601 0.022 Uiso 1 1 calc R
C12 C 0.1948(2) 0.3303(2) 0.1939(2) 0.0187(7) Uani 1 1 d .
H12A H 0.2284 0.2813 0.1636 0.022 Uiso 1 1 calc R
H12B H 0.2454 0.3739 0.2072 0.022 Uiso 1 1 calc R
N1 N -0.04002(18) 0.14937(16) 0.09732(18) 0.0149(5) Uani 1 1 d .
N2 N 0.04028(19) 0.30331(16) 0.10128(18) 0.0141(5) Uani 1 1 d .
N3 N -0.14892(19) 0.30351(17) 0.21066(19) 0.0169(6) Uani 1 1 d .
O1 O -0.11468(15) 0.11430(13) 0.26849(14) 0.0167(5) Uani 1 1 d .
O2 O -0.19079(18) -0.00069(15) 0.21198(17) 0.0266(5) Uani 1 1 d .
F1 F 0.05404(16) -0.30419(13) 0.18601(16) 0.0354(5) Uani 1 1 d .
F2 F 0.09028(15) -0.37579(14) 0.32491(15) 0.0335(5) Uani 1 1 d .
F3 F 0.05329(15) -0.44602(13) 0.18603(15) 0.0312(5) Uani 1 1 d .
P2 P 0 -0.37479(6) 0.25 0.0160(2) Uani 1 2 d S
O1W O 0.2401(2) -0.38367(17) 0.08082(19) 0.0273(6) Uani 1 1 d .
H11W H 0.191(4) -0.387(3) 0.103(4) 0.041 Uiso 1 1 d .
H12W H 0.278(4) -0.394(3) 0.125(4) 0.041 Uiso 1 1 d .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.472 5.8584 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O1 Lu1 O1 89.33(11) . 7_556 y
O1 Lu1 N1 68.35(8) . . y
O1 Lu1 N1 75.58(8) 7_556 . ?
O1 Lu1 N1 75.58(8) . 7_556 y
O1 Lu1 N1 68.35(8) 7_556 7_556 ?
N1 Lu1 N1 128.50(12) . 7_556 y
O1 Lu1 N3 158.48(8) . 7_556 y
O1 Lu1 N3 82.37(8) 7_556 7_556 ?
N1 Lu1 N3 127.64(8) . 7_556 y
N1 Lu1 N3 82.91(8) 7_556 7_556 ?
O1 Lu1 N3 82.37(8) . . y
O1 Lu1 N3 158.48(8) 7_556 . ?
N1 Lu1 N3 82.91(8) . . y
N1 Lu1 N3 127.64(8) 7_556 . ?
N3 Lu1 N3 111.79(12) 7_556 . ?
O1 Lu1 N2 99.05(8) . 7_556 y
O1 Lu1 N2 129.57(8) 7_556 7_556 ?
N1 Lu1 N2 153.06(9) . 7_556 y
N1 Lu1 N2 66.03(8) 7_556 7_556 ?
N3 Lu1 N2 71.93(8) 7_556 7_556 ?
N3 Lu1 N2 71.58(8) . 7_556 y
O1 Lu1 N2 129.57(8) . . y
O1 Lu1 N2 99.05(8) 7_556 . ?
N1 Lu1 N2 66.03(8) . . y
N1 Lu1 N2 153.06(9) 7_556 . ?
N3 Lu1 N2 71.58(8) 7_556 . ?
N3 Lu1 N2 71.93(8) . . y
N2 Lu1 N2 112.11(11) 7_556 . ?
O2 C1 O1 125.5(3) . . ?
O2 C1 C2 120.2(3) . . ?
O1 C1 C2 114.3(3) . . ?
N1 C2 C3 122.0(3) . . ?
N1 C2 C1 114.4(3) . . ?
C3 C2 C1 123.6(3) . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 121.3(3) . . ?
N1 C6 C7 114.7(2) . . ?
C5 C6 C7 124.0(3) . . ?
N2 C7 C6 110.3(2) . . ?
N2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C9 111.6(2) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108 . . ?
N3 C9 C8 111.0(3) . . ?
N3 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 111.8(3) . . ?
N2 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 C11 112.8(2) 7_556 . ?
N3 C12 H12A 109 7_556 . ?
C11 C12 H12A 109 . . ?
N3 C12 H12B 109 7_556 . ?
C11 C12 H12B 109 . . ?
H12A C12 H12B 107.8 . . ?
C6 N1 C2 120.0(3) . . ?
C6 N1 Lu1 122.28(19) . . ?
C2 N1 Lu1 117.63(19) . . ?
C7 N2 C11 109.8(2) . . ?
C7 N2 C8 108.5(2) . . ?
C11 N2 C8 108.9(2) . . ?
C7 N2 Lu1 107.81(17) . . ?
C11 N2 Lu1 111.75(18) . . ?
C8 N2 Lu1 109.97(17) . . ?
C10 N3 C9 108.9(2) . . ?
C10 N3 C12 105.2(2) . 7_556 ?
C9 N3 C12 111.0(2) . 7_556 ?
C10 N3 Lu1 117.30(19) . . ?
C9 N3 Lu1 106.60(18) . . ?
C12 N3 Lu1 107.85(17) 7_556 . ?
C1 O1 Lu1 124.31(19) . . ?
F2 P2 F2 178.86(17) . 7_556 ?
F2 P2 F1 90.59(11) . 7_556 ?
F2 P2 F1 90.21(12) 7_556 7_556 ?
F2 P2 F1 90.21(12) . . ?
F2 P2 F1 90.59(11) 7_556 . ?
F1 P2 F1 90.80(16) 7_556 . ?
F2 P2 F3 89.52(11) . 7_556 ?
F2 P2 F3 89.68(11) 7_556 7_556 ?
F1 P2 F3 89.63(11) 7_556 7_556 ?
F1 P2 F3 179.49(12) . 7_556 ?
F2 P2 F3 89.68(11) . . ?
F2 P2 F3 89.52(11) 7_556 . ?
F1 P2 F3 179.49(12) 7_556 . ?
F1 P2 F3 89.63(11) . . ?
F3 P2 F3 89.95(16) 7_556 . ?
H11W O1W H12W 104(5) . . ?
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
Lu1 O1 2.236(2) . y
Lu1 O1 2.236(2) 7_556 ?
Lu1 N1 2.380(2) . y
Lu1 N1 2.380(2) 7_556 ?
Lu1 N3 2.517(3) 7_556 ?
Lu1 N3 2.517(3) . y
Lu1 N2 2.522(2) 7_556 ?
Lu1 N2 2.522(2) . y
C1 O2 1.213(4) . ?
C1 O1 1.296(4) . ?
C1 C2 1.503(5) . ?
C2 N1 1.342(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.383(5) . ?
C3 H3 0.95 . ?
C4 C5 1.386(5) . ?
C4 H4 0.95 . ?
C5 C6 1.388(4) . ?
C5 H5 0.95 . ?
C6 N1 1.335(4) . ?
C6 C7 1.495(4) . ?
C7 N2 1.488(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 N2 1.495(4) . ?
C8 C9 1.510(4) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 N3 1.484(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 N3 1.482(4) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N2 1.489(4) . ?
C11 C12 1.502(5) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 N3 1.499(4) 7_556 ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
N3 C12 1.499(4) 7_556 ?
F1 P2 1.595(2) . ?
F2 P2 1.5899(19) . ?
F3 P2 1.598(2) . ?
P2 F2 1.5899(19) 7_556 ?
P2 F1 1.595(2) 7_556 ?
P2 F3 1.598(2) 7_556 ?
O1W H11W 0.74(5) . ?
O1W H12W 0.81(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W F3 0.74(5) 2.36(5) 3.067(3) 160(5) .
O1W H11W F1 0.74(5) 2.53(5) 3.157(3) 144(5) .
O1W H12W O1 0.81(5) 2.05(6) 2.838(4) 164(5) 8_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_4
O2 C1 C2 N1 -173.3(3) . .
O1 C1 C2 N1 6.7(4) . .
O2 C1 C2 C3 5.6(5) . .
O1 C1 C2 C3 -174.4(3) . .
N1 C2 C3 C4 -0.5(5) . .
C1 C2 C3 C4 -179.3(3) . .
C2 C3 C4 C5 2.0(5) . .
C3 C4 C5 C6 -1.9(5) . .
C4 C5 C6 N1 0.2(4) . .
C4 C5 C6 C7 -179.8(3) . .
N1 C6 C7 N2 -32.0(3) . .
C5 C6 C7 N2 148.0(3) . .
N2 C8 C9 N3 -62.0(3) . .
N2 C11 C12 N3 -57.0(3) . 7_556
C5 C6 N1 C2 1.3(4) . .
C7 C6 N1 C2 -178.7(3) . .
C5 C6 N1 Lu1 178.3(2) . .
C7 C6 N1 Lu1 -1.7(3) . .
C3 C2 N1 C6 -1.2(4) . .
C1 C2 N1 C6 177.7(3) . .
C3 C2 N1 Lu1 -178.3(2) . .
C1 C2 N1 Lu1 0.6(3) . .
O1 Lu1 N1 C6 178.4(2) . .
O1 Lu1 N1 C6 -86.4(2) 7_556 .
N1 Lu1 N1 C6 -132.7(2) 7_556 .
N3 Lu1 N1 C6 -18.2(3) 7_556 .
N3 Lu1 N1 C6 93.9(2) . .
N2 Lu1 N1 C6 112.5(3) 7_556 .
N2 Lu1 N1 C6 20.5(2) . .
O1 Lu1 N1 C2 -4.5(2) . .
O1 Lu1 N1 C2 90.6(2) 7_556 .
N1 Lu1 N1 C2 44.3(2) 7_556 .
N3 Lu1 N1 C2 158.8(2) 7_556 .
N3 Lu1 N1 C2 -89.1(2) . .
N2 Lu1 N1 C2 -70.5(3) 7_556 .
N2 Lu1 N1 C2 -162.4(2) . .
C6 C7 N2 C11 168.8(2) . .
C6 C7 N2 C8 -72.3(3) . .
C6 C7 N2 Lu1 46.8(3) . .
C12 C11 N2 C7 -85.7(3) . .
C12 C11 N2 C8 155.6(3) . .
C12 C11 N2 Lu1 33.9(3) . .
C9 C8 N2 C7 153.6(3) . .
C9 C8 N2 C11 -86.9(3) . .
C9 C8 N2 Lu1 35.9(3) . .
O1 Lu1 N2 C7 -61.2(2) . .
O1 Lu1 N2 C7 35.45(18) 7_556 .
N1 Lu1 N2 C7 -34.26(17) . .
N1 Lu1 N2 C7 94.7(2) 7_556 .
N3 Lu1 N2 C7 114.22(19) 7_556 .
N3 Lu1 N2 C7 -124.43(19) . .
N2 Lu1 N2 C7 175.0(2) 7_556 .
O1 Lu1 N2 C11 178.05(17) . .
O1 Lu1 N2 C11 -85.28(19) 7_556 .
N1 Lu1 N2 C11 -155.0(2) . .
N1 Lu1 N2 C11 -26.0(3) 7_556 .
N3 Lu1 N2 C11 -6.50(18) 7_556 .
N3 Lu1 N2 C11 114.8(2) . .
N2 Lu1 N2 C11 54.28(17) 7_556 .
O1 Lu1 N2 C8 56.9(2) . .
O1 Lu1 N2 C8 153.60(18) 7_556 .
N1 Lu1 N2 C8 83.89(19) . .
N1 Lu1 N2 C8 -147.2(2) 7_556 .
N3 Lu1 N2 C8 -127.6(2) 7_556 .
N3 Lu1 N2 C8 -6.28(18) . .
N2 Lu1 N2 C8 -66.85(17) 7_556 .
C8 C9 N3 C10 -75.2(3) . .
C8 C9 N3 C12 169.4(2) . 7_556
C8 C9 N3 Lu1 52.2(3) . .
O1 Lu1 N3 C10 -37.1(2) . .
O1 Lu1 N3 C10 31.0(3) 7_556 .
N1 Lu1 N3 C10 31.9(2) . .
N1 Lu1 N3 C10 -102.3(2) 7_556 .
N3 Lu1 N3 C10 159.7(2) 7_556 .
N2 Lu1 N3 C10 -139.4(2) 7_556 .
N2 Lu1 N3 C10 98.9(2) . .
O1 Lu1 N3 C9 -159.41(19) . .
O1 Lu1 N3 C9 -91.2(3) 7_556 .
N1 Lu1 N3 C9 -90.42(19) . .
N1 Lu1 N3 C9 135.46(18) 7_556 .
N3 Lu1 N3 C9 37.39(16) 7_556 .
N2 Lu1 N3 C9 98.36(19) 7_556 .
N2 Lu1 N3 C9 -23.37(17) . .
O1 Lu1 N3 C12 81.36(18) . 7_556
O1 Lu1 N3 C12 149.5(2) 7_556 7_556
N1 Lu1 N3 C12 150.35(19) . 7_556
N1 Lu1 N3 C12 16.2(2) 7_556 7_556
N3 Lu1 N3 C12 -81.84(18) 7_556 7_556
N2 Lu1 N3 C12 -20.87(18) 7_556 7_556
N2 Lu1 N3 C12 -142.6(2) . 7_556
O2 C1 O1 Lu1 168.0(2) . .
C2 C1 O1 Lu1 -12.0(3) . .
O1 Lu1 O1 C1 -65.5(2) 7_556 .
N1 Lu1 O1 C1 9.3(2) . .
N1 Lu1 O1 C1 -133.3(2) 7_556 .
N3 Lu1 O1 C1 -132.4(3) 7_556 .
N3 Lu1 O1 C1 94.6(2) . .
N2 Lu1 O1 C1 164.5(2) 7_556 .
N2 Lu1 O1 C1 35.7(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139138165
