# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Eurad
_database_code_depnum_ccdc_archive 'CCDC 2373742'
loop_
_audit_author_name
_audit_author_address
'Kira E. Vostrikova '
;Nikolayev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-07-26 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H16 Eu N6 O11'
_chemical_formula_sum            'C15 H16 Eu N6 O11'
_chemical_formula_weight         608.30

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0737(2)
_cell_length_b                   16.5107(4)
_cell_length_c                   12.7562(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.6390(10)
_cell_angle_gamma                90
_cell_volume                     2052.78(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_max      36.2244
_cell_measurement_theta_min      2.3122

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   0.5566
_exptl_transmission_factor_max   0.7477
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.129
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52996
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         39.421
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12193
_reflns_number_gt                7299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+3.6050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12193
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.41535(2) 0.24243(2) 0.29127(2) 0.01281(5) Uani 1 1 d . . . . .
C1 C 0.1231(3) 0.1899(2) 0.3904(2) 0.0131(6) Uani 1 1 d . . . . .
O1 O -0.0010(2) 0.16566(14) 0.41278(19) 0.0158(4) Uani 1 1 d . . . . .
N1 N 0.1110(3) 0.15691(17) 0.2798(2) 0.0139(5) Uani 1 1 d . . . . .
O2 O 0.1988(2) 0.17232(15) 0.22592(19) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.2382(3) 0.31617(17) 0.3654(2) 0.0151(5) Uani 1 1 d . . . . .
C2 C -0.0664(3) 0.1045(2) 0.3357(3) 0.0161(6) Uani 1 1 d . . . . .
H2A H -0.167063 0.105364 0.325729 0.019 Uiso 1 1 calc R U . . .
H2B H -0.031679 0.049901 0.360904 0.019 Uiso 1 1 calc R U . . .
O4 O 0.2818(3) 0.30949(16) 0.1276(2) 0.0224(5) Uani 1 1 d . . . . .
N4 N 0.3628(3) 0.36913(19) 0.1292(2) 0.0206(6) Uani 1 1 d . . . . .
C4 C -0.1152(4) 0.1948(2) 0.1676(3) 0.0192(7) Uani 1 1 d . . . . .
H4A H -0.068398 0.217502 0.115622 0.029 Uiso 1 1 calc R U . . .
H4B H -0.126925 0.237146 0.218364 0.029 Uiso 1 1 calc R U . . .
H4C H -0.205359 0.174082 0.128651 0.029 Uiso 1 1 calc R U . . .
N3 N 0.3687(3) 0.16047(17) 0.4458(2) 0.0151(5) Uani 1 1 d . . . . .
C3 C -0.0296(3) 0.12585(19) 0.2301(3) 0.0140(6) Uani 1 1 d . . . . .
N5 N 0.6511(3) 0.31577(19) 0.4357(2) 0.0189(6) Uani 1 1 d . . . . .
C5 C -0.0218(4) 0.0532(2) 0.1588(3) 0.0199(7) Uani 1 1 d . . . . .
H5A H -0.114481 0.032781 0.126798 0.030 Uiso 1 1 calc R U . . .
H5B H 0.033428 0.010592 0.202601 0.030 Uiso 1 1 calc R U . . .
H5C H 0.020800 0.069516 0.100938 0.030 Uiso 1 1 calc R U . . .
O5 O 0.4723(3) 0.36903(16) 0.2062(2) 0.0213(5) Uani 1 1 d . . . . .
O6 O 0.3377(3) 0.42355(17) 0.0625(2) 0.0297(6) Uani 1 1 d . . . . .
N6 N 0.5552(3) 0.12086(18) 0.1991(2) 0.0157(5) Uani 1 1 d . . . . .
C6 C 0.2463(3) 0.15122(19) 0.4688(3) 0.0134(6) Uani 1 1 d . . . . .
O7 O 0.5278(2) 0.32792(16) 0.4423(2) 0.0204(5) Uani 1 1 d . . . . .
C7 C 0.2301(4) 0.1077(2) 0.5583(3) 0.0180(6) Uani 1 1 d . . . . .
H7 H 0.142533 0.103003 0.572947 0.022 Uiso 1 1 calc R U . . .
C15 C 0.2473(3) 0.3969(2) 0.3684(3) 0.0172(6) Uani 1 1 d . . . . .
H15 H 0.325235 0.421541 0.352576 0.021 Uiso 1 1 calc R U . . .
O9 O 0.7465(3) 0.35632(18) 0.4864(2) 0.0281(6) Uani 1 1 d . . . . .
C9 C 0.4702(4) 0.0793(2) 0.6012(3) 0.0191(7) Uani 1 1 d . . . . .
H9 H 0.549555 0.054099 0.645410 0.023 Uiso 1 1 calc R U . . .
O10 O 0.5014(3) 0.10612(15) 0.2777(2) 0.0209(5) Uani 1 1 d . . . . .
C10 C 0.4784(3) 0.1242(2) 0.5117(3) 0.0178(6) Uani 1 1 d . . . . .
H10 H 0.565215 0.129742 0.495881 0.021 Uiso 1 1 calc R U . . .
O11 O 0.5321(3) 0.19090(15) 0.15661(19) 0.0190(5) Uani 1 1 d . . . . .
C11 C 0.1285(3) 0.28235(19) 0.3900(2) 0.0126(5) Uani 1 1 d . . . . .
O12 O 0.6243(3) 0.07052(15) 0.1672(2) 0.0199(5) Uani 1 1 d . . . . .
C12 C 0.0243(3) 0.3269(2) 0.4148(3) 0.0159(6) Uani 1 1 d . . . . .
H12 H -0.052432 0.300773 0.430619 0.019 Uiso 1 1 calc R U . . .
C13 C 0.0345(4) 0.4107(2) 0.4160(3) 0.0179(6) Uani 1 1 d . . . . .
H13 H -0.035779 0.443093 0.432155 0.021 Uiso 1 1 calc R U . . .
C14 C 0.1485(4) 0.4467(2) 0.3935(3) 0.0186(6) Uani 1 1 d . . . . .
H14 H 0.158751 0.503895 0.395135 0.022 Uiso 1 1 calc R U . . .
O8 O 0.6660(3) 0.25922(16) 0.3717(2) 0.0222(5) Uani 1 1 d . . . . .
C8 C 0.3442(4) 0.0715(2) 0.6253(3) 0.0225(7) Uani 1 1 d . . . . .
H8 H 0.336317 0.041702 0.687137 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.424(2) . ?
Eu1 O7 2.425(2) . ?
Eu1 O10 2.433(2) . ?
Eu1 O4 2.445(3) . ?
Eu1 O11 2.466(2) . ?
Eu1 O5 2.488(3) . ?
Eu1 O8 2.489(3) . ?
Eu1 N3 2.531(3) . ?
Eu1 N2 2.533(3) . ?
Eu1 N6 2.869(3) . ?
Eu1 N5 2.879(3) . ?
Eu1 N4 2.895(3) . ?
C1 O1 1.409(4) . ?
C1 N1 1.489(4) . ?
C1 C6 1.524(4) . ?
C1 C11 1.527(5) . ?
O1 C2 1.447(4) . ?
N1 O2 1.275(3) . ?
N1 C3 1.488(4) . ?
N2 C15 1.336(4) . ?
N2 C11 1.344(4) . ?
C2 C3 1.526(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O4 N4 1.276(4) . ?
N4 O6 1.219(4) . ?
N4 O5 1.278(4) . ?
C4 C3 1.526(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N3 C6 1.346(4) . ?
N3 C10 1.348(4) . ?
C3 C5 1.519(5) . ?
N5 O9 1.215(4) . ?
N5 O8 1.274(4) . ?
N5 O7 1.281(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 O12 1.218(4) . ?
N6 O11 1.273(4) . ?
N6 O10 1.279(4) . ?
C6 C7 1.392(5) . ?
C7 C8 1.383(5) . ?
C7 H7 0.9500 . ?
C15 C14 1.389(5) . ?
C15 H15 0.9500 . ?
C9 C10 1.381(5) . ?
C9 C8 1.385(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.382(4) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?

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
O2 Eu1 O7 138.60(8) . . ?
O2 Eu1 O10 80.78(8) . . ?
O7 Eu1 O10 119.43(9) . . ?
O2 Eu1 O4 70.69(8) . . ?
O7 Eu1 O4 117.42(9) . . ?
O10 Eu1 O4 119.16(9) . . ?
O2 Eu1 O11 98.17(8) . . ?
O7 Eu1 O11 123.01(8) . . ?
O10 Eu1 O11 52.43(8) . . ?
O4 Eu1 O11 79.49(8) . . ?
O2 Eu1 O5 122.54(8) . . ?
O7 Eu1 O5 75.21(9) . . ?
O10 Eu1 O5 128.35(8) . . ?
O4 Eu1 O5 52.02(8) . . ?
O11 Eu1 O5 77.45(8) . . ?
O2 Eu1 O8 157.83(8) . . ?
O7 Eu1 O8 52.13(8) . . ?
O10 Eu1 O8 77.88(9) . . ?
O4 Eu1 O8 125.71(9) . . ?
O11 Eu1 O8 73.32(8) . . ?
O5 Eu1 O8 76.39(9) . . ?
O2 Eu1 N3 71.60(8) . . ?
O7 Eu1 N3 80.45(9) . . ?
O10 Eu1 N3 72.57(9) . . ?
O4 Eu1 N3 137.48(9) . . ?
O11 Eu1 N3 124.99(8) . . ?
O5 Eu1 N3 153.84(9) . . ?
O8 Eu1 N3 96.15(9) . . ?
O2 Eu1 N2 72.54(8) . . ?
O7 Eu1 N2 69.85(8) . . ?
O10 Eu1 N2 140.21(9) . . ?
O4 Eu1 N2 79.25(9) . . ?
O11 Eu1 N2 158.62(9) . . ?
O5 Eu1 N2 91.19(9) . . ?
O8 Eu1 N2 121.98(8) . . ?
N3 Eu1 N2 71.29(9) . . ?
O2 Eu1 N6 91.01(8) . . ?
O7 Eu1 N6 123.59(8) . . ?
O10 Eu1 N6 26.29(8) . . ?
O4 Eu1 N6 100.84(9) . . ?
O11 Eu1 N6 26.24(8) . . ?
O5 Eu1 N6 102.57(8) . . ?
O8 Eu1 N6 72.24(8) . . ?
N3 Eu1 N6 98.76(9) . . ?
N2 Eu1 N6 162.66(8) . . ?
O2 Eu1 N5 161.10(8) . . ?
O7 Eu1 N5 26.21(8) . . ?
O10 Eu1 N5 100.57(9) . . ?
O4 Eu1 N5 122.88(9) . . ?
O11 Eu1 N5 97.44(8) . . ?
O5 Eu1 N5 71.46(8) . . ?
O8 Eu1 N5 26.18(8) . . ?
N3 Eu1 N5 90.68(9) . . ?
N2 Eu1 N5 95.97(9) . . ?
N6 Eu1 N5 98.36(8) . . ?
O2 Eu1 N4 96.50(9) . . ?
O7 Eu1 N4 96.37(9) . . ?
O10 Eu1 N4 128.45(8) . . ?
O4 Eu1 N4 25.93(8) . . ?
O11 Eu1 N4 77.59(8) . . ?
O5 Eu1 N4 26.10(8) . . ?
O8 Eu1 N4 101.38(9) . . ?
N3 Eu1 N4 155.00(9) . . ?
N2 Eu1 N4 84.27(9) . . ?
N6 Eu1 N4 103.47(8) . . ?
N5 Eu1 N4 97.21(9) . . ?
O1 C1 N1 102.9(2) . . ?
O1 C1 C6 111.4(3) . . ?
N1 C1 C6 109.1(3) . . ?
O1 C1 C11 108.6(3) . . ?
N1 C1 C11 110.9(3) . . ?
C6 C1 C11 113.4(3) . . ?
C1 O1 C2 109.6(2) . . ?
O2 N1 C3 123.7(3) . . ?
O2 N1 C1 122.4(3) . . ?
C3 N1 C1 111.8(2) . . ?
N1 O2 Eu1 126.63(19) . . ?
C15 N2 C11 117.5(3) . . ?
C15 N2 Eu1 116.2(2) . . ?
C11 N2 Eu1 125.9(2) . . ?
O1 C2 C3 105.5(2) . . ?
O1 C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
O1 C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
N4 O4 Eu1 97.13(19) . . ?
O6 N4 O4 122.6(3) . . ?
O6 N4 O5 121.6(3) . . ?
O4 N4 O5 115.8(3) . . ?
O6 N4 Eu1 177.9(2) . . ?
O4 N4 Eu1 56.93(16) . . ?
O5 N4 Eu1 58.91(16) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 N3 C10 117.7(3) . . ?
C6 N3 Eu1 126.2(2) . . ?
C10 N3 Eu1 116.0(2) . . ?
N1 C3 C5 109.8(3) . . ?
N1 C3 C2 97.0(2) . . ?
C5 C3 C2 114.0(3) . . ?
N1 C3 C4 108.5(3) . . ?
C5 C3 C4 112.6(3) . . ?
C2 C3 C4 113.7(3) . . ?
O9 N5 O8 122.6(3) . . ?
O9 N5 O7 121.9(3) . . ?
O8 N5 O7 115.5(3) . . ?
O9 N5 Eu1 170.4(3) . . ?
O8 N5 Eu1 59.57(16) . . ?
O7 N5 Eu1 56.73(16) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 O5 Eu1 94.99(19) . . ?
O12 N6 O11 122.4(3) . . ?
O12 N6 O10 121.6(3) . . ?
O11 N6 O10 116.0(3) . . ?
O12 N6 Eu1 174.5(2) . . ?
O11 N6 Eu1 58.88(15) . . ?
O10 N6 Eu1 57.46(15) . . ?
N3 C6 C7 122.7(3) . . ?
N3 C6 C1 116.6(3) . . ?
C7 C6 C1 120.6(3) . . ?
N5 O7 Eu1 97.06(19) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N2 C15 C14 123.3(3) . . ?
N2 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N6 O10 Eu1 96.25(19) . . ?
N3 C10 C9 122.9(3) . . ?
N3 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N6 O11 Eu1 94.87(18) . . ?
N2 C11 C12 123.3(3) . . ?
N2 C11 C1 116.6(3) . . ?
C12 C11 C1 120.1(3) . . ?
C11 C12 C13 118.3(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 118.3(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
N5 O8 Eu1 94.25(19) . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?

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
N1 C1 O1 C2 14.5(3) . . . . ?
C6 C1 O1 C2 -102.3(3) . . . . ?
C11 C1 O1 C2 132.1(3) . . . . ?
O1 C1 N1 O2 173.6(3) . . . . ?
C6 C1 N1 O2 -68.0(4) . . . . ?
C11 C1 N1 O2 57.6(4) . . . . ?
O1 C1 N1 C3 9.8(3) . . . . ?
C6 C1 N1 C3 128.2(3) . . . . ?
C11 C1 N1 C3 -106.2(3) . . . . ?
C3 N1 O2 Eu1 169.5(2) . . . . ?
C1 N1 O2 Eu1 7.7(4) . . . . ?
C1 O1 C2 C3 -33.1(3) . . . . ?
Eu1 O4 N4 O6 -177.6(3) . . . . ?
Eu1 O4 N4 O5 1.7(3) . . . . ?
O2 N1 C3 C5 50.2(4) . . . . ?
C1 N1 C3 C5 -146.3(3) . . . . ?
O2 N1 C3 C2 168.9(3) . . . . ?
C1 N1 C3 C2 -27.6(3) . . . . ?
O2 N1 C3 C4 -73.2(4) . . . . ?
C1 N1 C3 C4 90.3(3) . . . . ?
O1 C2 C3 N1 35.1(3) . . . . ?
O1 C2 C3 C5 150.4(3) . . . . ?
O1 C2 C3 C4 -78.6(3) . . . . ?
O6 N4 O5 Eu1 177.7(3) . . . . ?
O4 N4 O5 Eu1 -1.6(3) . . . . ?
C10 N3 C6 C7 1.5(5) . . . . ?
Eu1 N3 C6 C7 -177.3(2) . . . . ?
C10 N3 C6 C1 -177.5(3) . . . . ?
Eu1 N3 C6 C1 3.7(4) . . . . ?
O1 C1 C6 N3 170.6(3) . . . . ?
N1 C1 C6 N3 57.7(4) . . . . ?
C11 C1 C6 N3 -66.5(4) . . . . ?
O1 C1 C6 C7 -8.4(4) . . . . ?
N1 C1 C6 C7 -121.3(3) . . . . ?
C11 C1 C6 C7 114.5(3) . . . . ?
O9 N5 O7 Eu1 168.7(3) . . . . ?
O8 N5 O7 Eu1 -10.5(3) . . . . ?
N3 C6 C7 C8 -1.0(5) . . . . ?
C1 C6 C7 C8 178.0(3) . . . . ?
C11 N2 C15 C14 -1.3(5) . . . . ?
Eu1 N2 C15 C14 171.5(3) . . . . ?
O12 N6 O10 Eu1 173.6(3) . . . . ?
O11 N6 O10 Eu1 -6.5(3) . . . . ?
C6 N3 C10 C9 -0.7(5) . . . . ?
Eu1 N3 C10 C9 178.2(3) . . . . ?
C8 C9 C10 N3 -0.6(5) . . . . ?
O12 N6 O11 Eu1 -173.7(3) . . . . ?
O10 N6 O11 Eu1 6.4(3) . . . . ?
C15 N2 C11 C12 2.0(5) . . . . ?
Eu1 N2 C11 C12 -170.0(2) . . . . ?
C15 N2 C11 C1 -177.7(3) . . . . ?
Eu1 N2 C11 C1 10.4(4) . . . . ?
O1 C1 C11 N2 -177.3(3) . . . . ?
N1 C1 C11 N2 -64.9(3) . . . . ?
C6 C1 C11 N2 58.3(4) . . . . ?
O1 C1 C11 C12 3.1(4) . . . . ?
N1 C1 C11 C12 115.5(3) . . . . ?
C6 C1 C11 C12 -121.4(3) . . . . ?
N2 C11 C12 C13 -1.1(5) . . . . ?
C1 C11 C12 C13 178.5(3) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
N2 C15 C14 C13 -0.3(5) . . . . ?
O9 N5 O8 Eu1 -169.0(3) . . . . ?
O7 N5 O8 Eu1 10.1(3) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C10 C9 C8 C7 1.1(5) . . . . ?

_refine_diff_density_max         2.424
_refine_diff_density_min         -3.479
_refine_diff_density_rms         0.308



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kv954_Lu
_database_code_depnum_ccdc_archive 'CCDC 2373744'
loop_
_audit_author_name
_audit_author_address
'Kira Vostrikova '
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-07-26 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H16 Lu N6 O11'
_chemical_formula_sum            'C15 H16 Lu N6 O11'
_chemical_formula_weight         631.31
_chemical_melting_point          ?
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'
Lu Lu -0.4720 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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9511(2)
_cell_length_b                   16.4632(4)
_cell_length_c                   12.8156(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.0880(10)
_cell_angle_gamma                90
_cell_volume                     2036.39(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.526
_exptl_absorpt_coefficient_mu    4.922
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0426 after correction.
The Ratio of minimum to maximum transmission is 0.7663.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26385
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.053
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3835
_reflns_number_total             4001
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0149
_refine_ls_restrained_S_all      1.058
_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/[σ²(Fo²)+1.7579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0316
_refine_special_details          ?
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00R(H00D,H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00N(H00N), C00Q(H00Q), C00S(H00S), C00V(H00V),
 C00W(H00W), C00X(H00X)
2.c Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00C), C00U(H00F,H00G,H00H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Lu1 Lu 0.41163(2) 0.24142(2) 0.29698(2) 0.01660(4) Uani 1 1 d . . . . .
O5 O 0.47365(15) 0.36349(9) 0.21923(12) 0.0271(3) Uani 1 1 d . . . . .
O1 O 0.20511(13) 0.17077(9) 0.23018(11) 0.0220(3) Uani 1 1 d . . . . .
N3 N 0.37191(16) 0.16213(10) 0.44726(13) 0.0182(3) Uani 1 1 d . . . . .
O10 O 0.49498(15) 0.10930(9) 0.28258(12) 0.0264(3) Uani 1 1 d . . . . .
O2 O -0.00224(14) 0.16480(9) 0.41367(11) 0.0226(3) Uani 1 1 d . . . . .
O7 O 0.52056(14) 0.32438(9) 0.44211(12) 0.0252(3) Uani 1 1 d . . . . .
O4 O 0.28226(15) 0.30606(9) 0.13886(12) 0.0279(3) Uani 1 1 d . . . . .
O8 O 0.65651(15) 0.25294(9) 0.37166(13) 0.0280(3) Uani 1 1 d . . . . .
O9 O 0.74147(15) 0.35130(11) 0.48286(13) 0.0355(4) Uani 1 1 d . . . . .
O12 O 0.61395(15) 0.07488(9) 0.16741(12) 0.0263(3) Uani 1 1 d . . . . .
O11 O 0.51766(15) 0.19455(9) 0.16100(11) 0.0259(3) Uani 1 1 d . . . . .
N6 N 0.54466(16) 0.12461(10) 0.20165(13) 0.0204(4) Uani 1 1 d . . . . .
N2 N 0.23788(16) 0.31567(10) 0.36307(13) 0.0187(3) Uani 1 1 d . . . . .
O6 O 0.34451(19) 0.41872(10) 0.07415(14) 0.0394(4) Uani 1 1 d . . . . .
N1 N 0.11321(16) 0.15673(10) 0.28211(13) 0.0192(3) Uani 1 1 d . . . . .
N5 N 0.64429(17) 0.31097(11) 0.43464(14) 0.0239(4) Uani 1 1 d . . . . .
N4 N 0.36656(19) 0.36476(11) 0.14118(15) 0.0259(4) Uani 1 1 d . . . . .
C12 C 0.0243(2) 0.32675(13) 0.41703(16) 0.0218(4) Uani 1 1 d . . . . .
H00J H -0.0523 0.3007 0.4348 0.026 Uiso 1 1 calc R U . . .
C13 C 0.0339(2) 0.41034(13) 0.41707(16) 0.0246(4) Uani 1 1 d . . . . .
H00K H -0.0370 0.4427 0.4339 0.030 Uiso 1 1 calc R U . . .
C6 C 0.24749(19) 0.15085(12) 0.46950(15) 0.0183(4) Uani 1 1 d . . . . .
C1 C 0.12285(19) 0.18913(12) 0.39157(15) 0.0190(4) Uani 1 1 d . . . . .
C15 C 0.2466(2) 0.39717(12) 0.36597(16) 0.0222(4) Uani 1 1 d . . . . .
H00N H 0.3249 0.4220 0.3490 0.027 Uiso 1 1 calc R U . . .
C3 C -0.02833(19) 0.12617(12) 0.23197(16) 0.0201(4) Uani 1 1 d . . . . .
C5 C -0.0210(2) 0.05399(13) 0.16072(18) 0.0280(5) Uani 1 1 d . . . . .
H00A H 0.0218 0.0705 0.1028 0.042 Uiso 1 1 calc R U . . .
H00B H -0.1148 0.0336 0.1296 0.042 Uiso 1 1 calc R U . . .
H00C H 0.0346 0.0110 0.2035 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1477(2) 0.44664(13) 0.39230(17) 0.0248(4) Uani 1 1 d . . . . .
H00Q H 0.1575 0.5041 0.3934 0.030 Uiso 1 1 calc R U . . .
C2 C -0.0685(2) 0.10436(13) 0.33642(17) 0.0226(4) Uani 1 1 d . . . . .
H00D H -0.1704 0.1061 0.3261 0.027 Uiso 1 1 calc R U . . .
H00E H -0.0353 0.0493 0.3608 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4734(2) 0.08002(13) 0.60046(17) 0.0267(5) Uani 1 1 d . . . . .
H00S H 0.5536 0.0552 0.6444 0.032 Uiso 1 1 calc R U . . .
C11 C 0.12860(19) 0.28170(12) 0.39058(15) 0.0186(4) Uani 1 1 d . . . . .
C4 C -0.1134(2) 0.19606(13) 0.17070(17) 0.0246(4) Uani 1 1 d . . . . .
H00F H -0.1242 0.2386 0.2215 0.037 Uiso 1 1 calc R U . . .
H00G H -0.2049 0.1760 0.1326 0.037 Uiso 1 1 calc R U . . .
H00H H -0.0657 0.2185 0.1186 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4828(2) 0.12654(13) 0.51263(16) 0.0229(4) Uani 1 1 d . . . . .
H00V H 0.5711 0.1337 0.4978 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2303(2) 0.10627(13) 0.55669(17) 0.0240(4) Uani 1 1 d . . . . .
H00W H 0.1413 0.1005 0.5707 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3455(2) 0.07026(14) 0.62324(17) 0.0284(5) Uani 1 1 d . . . . .
H00X H 0.3367 0.0392 0.6838 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O5 2.3899(15) . ?
Lu1 O1 2.3351(13) . ?
Lu1 N3 2.4373(16) . ?
Lu1 O10 2.3511(15) . ?
Lu1 O7 2.3490(14) . ?
Lu1 O4 2.3719(14) . ?
Lu1 O8 2.3989(15) . ?
Lu1 O11 2.3750(14) . ?
Lu1 N6 2.7804(16) . ?
Lu1 N2 2.4319(16) . ?
Lu1 N5 2.7920(17) . ?
Lu1 N4 2.8062(18) . ?
O5 N4 1.272(2) . ?
O1 N1 1.276(2) . ?
N3 C6 1.349(2) . ?
N3 C10 1.346(3) . ?
O10 N6 1.278(2) . ?
O2 C1 1.401(2) . ?
O2 C2 1.445(2) . ?
O7 N5 1.277(2) . ?
O4 N4 1.275(2) . ?
O8 N5 1.275(2) . ?
O9 N5 1.211(2) . ?
O12 N6 1.219(2) . ?
O11 N6 1.265(2) . ?
N2 C15 1.344(3) . ?
N2 C11 1.344(2) . ?
O6 N4 1.218(2) . ?
N1 C1 1.482(3) . ?
N1 C3 1.486(2) . ?
C12 H00J 0.9500 . ?
C12 C13 1.379(3) . ?
C12 C11 1.383(3) . ?
C13 H00K 0.9500 . ?
C13 C14 1.384(3) . ?
C6 C1 1.526(3) . ?
C6 C7 1.382(3) . ?
C1 C11 1.525(3) . ?
C15 H00N 0.9500 . ?
C15 C14 1.381(3) . ?
C3 C5 1.511(3) . ?
C3 C2 1.530(3) . ?
C3 C4 1.528(3) . ?
C5 H00A 0.9800 . ?
C5 H00B 0.9800 . ?
C5 H00C 0.9800 . ?
C14 H00Q 0.9500 . ?
C2 H00D 0.9900 . ?
C2 H00E 0.9900 . ?
C9 H00S 0.9500 . ?
C9 C10 1.383(3) . ?
C9 C8 1.383(3) . ?
C4 H00F 0.9800 . ?
C4 H00G 0.9800 . ?
C4 H00H 0.9800 . ?
C10 H00V 0.9500 . ?
C7 H00W 0.9500 . ?
C7 C8 1.385(3) . ?
C8 H00X 0.9500 . ?

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
O5 Lu1 N3 152.60(5) . . ?
O5 Lu1 O8 76.09(5) . . ?
O5 Lu1 N6 101.51(5) . . ?
O5 Lu1 N2 90.01(5) . . ?
O5 Lu1 N5 70.13(5) . . ?
O5 Lu1 N4 26.83(5) . . ?
O1 Lu1 O5 124.02(5) . . ?
O1 Lu1 N3 74.06(5) . . ?
O1 Lu1 O10 78.83(5) . . ?
O1 Lu1 O7 140.82(5) . . ?
O1 Lu1 O4 70.37(5) . . ?
O1 Lu1 O8 154.63(5) . . ?
O1 Lu1 O11 94.45(5) . . ?
O1 Lu1 N6 88.00(5) . . ?
O1 Lu1 N2 75.00(5) . . ?
O1 Lu1 N5 163.01(5) . . ?
O1 Lu1 N4 97.21(5) . . ?
N3 Lu1 N6 99.38(5) . . ?
N3 Lu1 N5 89.39(5) . . ?
N3 Lu1 N4 157.11(5) . . ?
O10 Lu1 O5 127.83(5) . . ?
O10 Lu1 N3 72.22(5) . . ?
O10 Lu1 O4 118.46(5) . . ?
O10 Lu1 O8 76.17(5) . . ?
O10 Lu1 O11 54.10(5) . . ?
O10 Lu1 N6 27.23(5) . . ?
O10 Lu1 N2 141.87(5) . . ?
O10 Lu1 N5 100.07(5) . . ?
O10 Lu1 N4 127.73(5) . . ?
O7 Lu1 O5 74.04(5) . . ?
O7 Lu1 N3 79.51(5) . . ?
O7 Lu1 O10 119.76(5) . . ?
O7 Lu1 O4 117.74(5) . . ?
O7 Lu1 O8 53.84(5) . . ?
O7 Lu1 O11 124.62(5) . . ?
O7 Lu1 N6 124.94(5) . . ?
O7 Lu1 N2 70.26(5) . . ?
O7 Lu1 N5 27.05(5) . . ?
O7 Lu1 N4 96.07(5) . . ?
O4 Lu1 O5 53.71(5) . . ?
O4 Lu1 N3 139.17(5) . . ?
O4 Lu1 O8 126.36(5) . . ?
O4 Lu1 O11 76.39(5) . . ?
O4 Lu1 N6 98.76(5) . . ?
O4 Lu1 N2 77.76(5) . . ?
O4 Lu1 N5 123.37(5) . . ?
O4 Lu1 N4 26.88(5) . . ?
O8 Lu1 N3 94.10(5) . . ?
O8 Lu1 N6 71.58(5) . . ?
O8 Lu1 N2 124.10(5) . . ?
O8 Lu1 N5 27.12(5) . . ?
O8 Lu1 N4 101.39(5) . . ?
O11 Lu1 O5 76.20(5) . . ?
O11 Lu1 N3 126.31(5) . . ?
O11 Lu1 O8 74.27(5) . . ?
O11 Lu1 N6 26.97(5) . . ?
O11 Lu1 N2 154.08(5) . . ?
O11 Lu1 N5 98.56(5) . . ?
O11 Lu1 N4 74.67(5) . . ?
N6 Lu1 N5 98.69(5) . . ?
N6 Lu1 N4 101.45(5) . . ?
N2 Lu1 N3 74.23(5) . . ?
N2 Lu1 N6 162.86(5) . . ?
N2 Lu1 N5 97.14(5) . . ?
N2 Lu1 N4 83.11(5) . . ?
N5 Lu1 N4 96.73(5) . . ?
N4 O5 Lu1 95.15(11) . . ?
N1 O1 Lu1 125.27(11) . . ?
C6 N3 Lu1 125.05(12) . . ?
C10 N3 Lu1 117.31(13) . . ?
C10 N3 C6 117.64(17) . . ?
N6 O10 Lu1 95.44(11) . . ?
C1 O2 C2 109.77(14) . . ?
N5 O7 Lu1 96.18(11) . . ?
N4 O4 Lu1 95.91(11) . . ?
N5 O8 Lu1 93.88(11) . . ?
N6 O11 Lu1 94.67(11) . . ?
O10 N6 Lu1 57.33(9) . . ?
O12 N6 Lu1 173.92(13) . . ?
O12 N6 O10 121.62(17) . . ?
O12 N6 O11 123.03(17) . . ?
O11 N6 Lu1 58.36(9) . . ?
O11 N6 O10 115.35(16) . . ?
C15 N2 Lu1 117.68(12) . . ?
C11 N2 Lu1 124.85(13) . . ?
C11 N2 C15 117.33(17) . . ?
O1 N1 C1 122.61(15) . . ?
O1 N1 C3 124.03(16) . . ?
C1 N1 C3 111.55(15) . . ?
O7 N5 Lu1 56.77(9) . . ?
O8 N5 Lu1 59.01(9) . . ?
O8 N5 O7 114.77(16) . . ?
O9 N5 Lu1 169.58(15) . . ?
O9 N5 O7 122.12(17) . . ?
O9 N5 O8 123.10(17) . . ?
O5 N4 Lu1 58.02(9) . . ?
O5 N4 O4 115.24(16) . . ?
O4 N4 Lu1 57.22(9) . . ?
O6 N4 Lu1 178.65(15) . . ?
O6 N4 O5 122.63(19) . . ?
O6 N4 O4 122.12(19) . . ?
C13 C12 H00J 120.7 . . ?
C13 C12 C11 118.63(19) . . ?
C11 C12 H00J 120.7 . . ?
C12 C13 H00K 120.3 . . ?
C12 C13 C14 119.41(19) . . ?
C14 C13 H00K 120.3 . . ?
N3 C6 C1 116.51(16) . . ?
N3 C6 C7 122.99(18) . . ?
C7 C6 C1 120.49(17) . . ?
O2 C1 N1 103.45(15) . . ?
O2 C1 C6 111.74(16) . . ?
O2 C1 C11 108.93(15) . . ?
N1 C1 C6 109.02(15) . . ?
N1 C1 C11 110.22(15) . . ?
C11 C1 C6 113.07(15) . . ?
N2 C15 H00N 118.3 . . ?
N2 C15 C14 123.36(19) . . ?
C14 C15 H00N 118.3 . . ?
N1 C3 C5 110.34(16) . . ?
N1 C3 C2 97.07(15) . . ?
N1 C3 C4 108.40(16) . . ?
C5 C3 C2 113.92(17) . . ?
C5 C3 C4 112.57(17) . . ?
C4 C3 C2 113.34(17) . . ?
C3 C5 H00A 109.5 . . ?
C3 C5 H00B 109.5 . . ?
C3 C5 H00C 109.5 . . ?
H00A C5 H00B 109.5 . . ?
H00A C5 H00C 109.5 . . ?
H00B C5 H00C 109.5 . . ?
C13 C14 H00Q 120.9 . . ?
C15 C14 C13 118.2(2) . . ?
C15 C14 H00Q 120.9 . . ?
O2 C2 C3 105.37(15) . . ?
O2 C2 H00D 110.7 . . ?
O2 C2 H00E 110.7 . . ?
C3 C2 H00D 110.7 . . ?
C3 C2 H00E 110.7 . . ?
H00D C2 H00E 108.8 . . ?
C10 C9 H00S 120.5 . . ?
C8 C9 H00S 120.5 . . ?
C8 C9 C10 118.94(19) . . ?
N2 C11 C12 122.98(19) . . ?
N2 C11 C1 116.90(16) . . ?
C12 C11 C1 120.13(17) . . ?
C3 C4 H00F 109.5 . . ?
C3 C4 H00G 109.5 . . ?
C3 C4 H00H 109.5 . . ?
H00F C4 H00G 109.5 . . ?
H00F C4 H00H 109.5 . . ?
H00G C4 H00H 109.5 . . ?
N3 C10 C9 122.69(19) . . ?
N3 C10 H00V 118.7 . . ?
C9 C10 H00V 118.7 . . ?
C6 C7 H00W 120.7 . . ?
C6 C7 C8 118.60(19) . . ?
C8 C7 H00W 120.7 . . ?
C9 C8 C7 119.13(19) . . ?
C9 C8 H00X 120.4 . . ?
C7 C8 H00X 120.4 . . ?

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
Lu1 O5 N4 O4 -0.28(17) . . . . ?
Lu1 O5 N4 O6 178.61(17) . . . . ?
Lu1 O1 N1 C1 4.2(2) . . . . ?
Lu1 O1 N1 C3 167.57(13) . . . . ?
Lu1 N3 C6 C1 1.9(2) . . . . ?
Lu1 N3 C6 C7 -179.04(15) . . . . ?
Lu1 N3 C10 C9 -179.96(16) . . . . ?
Lu1 O10 N6 O12 172.92(15) . . . . ?
Lu1 O10 N6 O11 -6.55(16) . . . . ?
Lu1 O7 N5 O8 -11.38(17) . . . . ?
Lu1 O7 N5 O9 167.68(17) . . . . ?
Lu1 O4 N4 O5 0.28(17) . . . . ?
Lu1 O4 N4 O6 -178.61(17) . . . . ?
Lu1 O8 N5 O7 11.10(17) . . . . ?
Lu1 O8 N5 O9 -167.95(18) . . . . ?
Lu1 O11 N6 O10 6.48(16) . . . . ?
Lu1 O11 N6 O12 -172.99(16) . . . . ?
Lu1 N2 C15 C14 173.87(16) . . . . ?
Lu1 N2 C11 C12 -173.00(14) . . . . ?
Lu1 N2 C11 C1 6.9(2) . . . . ?
O1 N1 C1 O2 175.53(16) . . . . ?
O1 N1 C1 C6 -65.4(2) . . . . ?
O1 N1 C1 C11 59.2(2) . . . . ?
O1 N1 C3 C5 48.7(2) . . . . ?
O1 N1 C3 C2 167.46(17) . . . . ?
O1 N1 C3 C4 -75.0(2) . . . . ?
N3 C6 C1 O2 172.02(16) . . . . ?
N3 C6 C1 N1 58.3(2) . . . . ?
N3 C6 C1 C11 -64.7(2) . . . . ?
N3 C6 C7 C8 -1.2(3) . . . . ?
O2 C1 C11 N2 -175.47(16) . . . . ?
O2 C1 C11 C12 4.4(2) . . . . ?
N2 C15 C14 C13 0.1(3) . . . . ?
N1 C1 C11 N2 -62.6(2) . . . . ?
N1 C1 C11 C12 117.28(19) . . . . ?
N1 C3 C2 O2 34.52(18) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C13 C12 C11 N2 -1.2(3) . . . . ?
C13 C12 C11 C1 178.93(17) . . . . ?
C6 N3 C10 C9 -0.3(3) . . . . ?
C6 C1 C11 N2 59.7(2) . . . . ?
C6 C1 C11 C12 -120.42(19) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C1 O2 C2 C3 -32.2(2) . . . . ?
C1 N1 C3 C5 -146.34(17) . . . . ?
C1 N1 C3 C2 -27.54(19) . . . . ?
C1 N1 C3 C4 89.97(19) . . . . ?
C1 C6 C7 C8 177.79(19) . . . . ?
C15 N2 C11 C12 2.6(3) . . . . ?
C15 N2 C11 C1 -177.50(16) . . . . ?
C3 N1 C1 O2 10.3(2) . . . . ?
C3 N1 C1 C6 129.31(16) . . . . ?
C3 N1 C1 C11 -106.04(17) . . . . ?
C5 C3 C2 O2 150.50(17) . . . . ?
C2 O2 C1 N1 13.81(19) . . . . ?
C2 O2 C1 C6 -103.32(18) . . . . ?
C2 O2 C1 C11 131.04(16) . . . . ?
C11 N2 C15 C14 -2.0(3) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C4 C3 C2 O2 -79.06(19) . . . . ?
C10 N3 C6 C1 -177.68(17) . . . . ?
C10 N3 C6 C7 1.4(3) . . . . ?
C10 C9 C8 C7 0.9(3) . . . . ?
C7 C6 C1 O2 -7.1(3) . . . . ?
C7 C6 C1 N1 -120.77(19) . . . . ?
C7 C6 C1 C11 116.3(2) . . . . ?
C8 C9 C10 N3 -0.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
