# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Eu1-2
_audit_block_doi                 10.5517/ccdc.csd.cc23w82c
_database_code_depnum_ccdc_archive 'CCDC 1962612'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C24H24EuN7O9
_chemical_formula_sum            'C24 H24 Eu N7 O9'
_chemical_formula_weight         706.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.643(3)
_cell_length_b                   9.4200(19)
_cell_length_c                   17.491(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2742.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25638
_cell_measurement_theta_min      3.379
_cell_measurement_theta_max      27.497

_exptl_crystal_description       cubic
_exptl_crystal_colour            transparent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.354
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25638
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.379
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3154
_reflns_number_gt                2157
_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 D8 QUEST'
_computing_cell_refinement       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker D8 QUEST'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3154
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001

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 0.0000 0.31864(3) 0.2500 0.03109(14) Uani 1 2 d S T P . .
N1 N 0.07407(17) 0.0994(3) 0.1997(2) 0.0386(8) Uani 1 1 d . . . . .
N2 N 0.13761(17) 0.2584(4) 0.31292(19) 0.0376(8) Uani 1 1 d . . . . .
C1 C 0.0396(3) 0.0138(5) 0.1474(3) 0.0460(10) Uani 1 1 d . . . . .
H1 H -0.0144 0.0287 0.1363 0.055 Uiso 1 1 calc R U . . .
C2 C 0.0781(3) -0.0934(5) 0.1093(3) 0.0492(11) Uani 1 1 d . . . . .
C3 C 0.1586(3) -0.1110(6) 0.1259(3) 0.0606(13) Uani 1 1 d . . . . .
H3 H 0.1880 -0.1806 0.1006 0.073 Uiso 1 1 calc R U . . .
C4 C 0.1955(3) -0.0270(5) 0.1791(3) 0.0562(13) Uani 1 1 d . . . . .
H4 H 0.2496 -0.0404 0.1903 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1523(2) 0.0785(4) 0.2165(3) 0.0385(9) Uani 1 1 d . . . . .
C6 C 0.1884(2) 0.1693(4) 0.2765(3) 0.0387(10) Uani 1 1 d . . . . .
C7 C 0.2976(2) 0.2450(6) 0.3544(3) 0.0576(13) Uani 1 1 d . . . . .
H7 H 0.3518 0.2407 0.3675 0.069 Uiso 1 1 calc R U . . .
C8 C 0.2471(2) 0.3325(5) 0.3941(3) 0.0504(12) Uani 1 1 d . . . . .
C9 C 0.1673(2) 0.3360(4) 0.3705(3) 0.0432(11) Uani 1 1 d . . . . .
H9 H 0.1323 0.3960 0.3964 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0330(4) -0.1860(6) 0.0535(4) 0.0726(17) Uani 1 1 d . . . . .
H10A H -0.0171 -0.1416 0.0405 0.109 Uiso 1 1 calc R U . . .
H10B H 0.0229 -0.2768 0.0764 0.109 Uiso 1 1 calc R U . . .
H10C H 0.0646 -0.1983 0.0081 0.109 Uiso 1 1 calc R U . . .
C11 C 0.2751(3) 0.4208(6) 0.4607(3) 0.0706(16) Uani 1 1 d . . . . .
H11A H 0.3026 0.3613 0.4968 0.106 Uiso 1 1 calc R U . . .
H11B H 0.2296 0.4642 0.4851 0.106 Uiso 1 1 calc R U . . .
H11C H 0.3111 0.4933 0.4428 0.106 Uiso 1 1 calc R U . . .
C12 C 0.2687(2) 0.1631(5) 0.2952(3) 0.0516(12) Uani 1 1 d . . . . .
H12 H 0.3032 0.1041 0.2680 0.062 Uiso 1 1 calc R U . . .
N3 N 0.0000 0.6278(8) 0.2500 0.0504(16) Uani 1 2 d S T P . .
O1 O 0.04181(17) 0.5555(3) 0.2972(2) 0.0504(8) Uani 1 1 d . . . . .
O2 O 0.0000 0.7542(6) 0.2500 0.080(2) Uani 1 2 d S T P . .
N4 N 0.0802(2) 0.3796(4) 0.1027(2) 0.0522(10) Uani 1 1 d . . . . .
O3 O 0.01044(16) 0.3272(3) 0.1064(3) 0.0465(9) Uani 1 1 d . . . . .
O4 O 0.11213(16) 0.4073(3) 0.16742(18) 0.0520(8) Uani 1 1 d . . . . .
O5 O 0.1148(2) 0.3997(5) 0.0427(2) 0.0988(15) Uani 1 1 d . . . . .


_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 O1 2.479(3) . ?
Eu1 O1 2.479(3) 3 ?
Eu1 O4 2.503(3) 3 ?
Eu1 O4 2.503(3) . ?
Eu1 O3 2.519(4) . ?
Eu1 O3 2.520(4) 3 ?
Eu1 N1 2.561(3) . ?
Eu1 N1 2.561(3) 3 ?
Eu1 N2 2.604(3) . ?
Eu1 N2 2.604(3) 3 ?
Eu1 N3 2.912(7) . ?
Eu1 N4 2.958(4) . ?
N1 C1 1.347(5) . ?
N1 C5 1.349(5) . ?
N2 C9 1.339(5) . ?
N2 C6 1.351(5) . ?
C1 C2 1.369(6) . ?
C2 C3 1.381(6) . ?
C2 C10 1.508(7) . ?
C3 C4 1.368(7) . ?
C4 C5 1.390(6) . ?
C5 C6 1.481(7) . ?
C6 C12 1.377(6) . ?
C7 C8 1.367(6) . ?
C7 C12 1.379(6) . ?
C8 C9 1.391(5) . ?
C8 C11 1.507(6) . ?
N3 O2 1.190(11) . ?
N3 O1 1.277(5) . ?
N3 O1 1.277(5) 3 ?
N4 O5 1.212(5) . ?
N4 O3 1.263(4) . ?
N4 O4 1.278(5) . ?

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 Eu1 O1 51.67(15) . 3 ?
O1 Eu1 O4 73.54(10) . 3 ?
O1 Eu1 O4 71.51(11) 3 3 ?
O1 Eu1 O4 71.51(11) . . ?
O1 Eu1 O4 73.54(10) 3 . ?
O4 Eu1 O4 141.03(15) 3 . ?
O1 Eu1 O3 106.52(11) . . ?
O1 Eu1 O3 70.02(11) 3 . ?
O4 Eu1 O3 128.04(10) 3 . ?
O4 Eu1 O3 50.40(10) . . ?
O1 Eu1 O3 70.02(11) . 3 ?
O1 Eu1 O3 106.52(11) 3 3 ?
O4 Eu1 O3 50.40(10) 3 3 ?
O4 Eu1 O3 128.03(10) . 3 ?
O3 Eu1 O3 176.35(15) . 3 ?
O1 Eu1 N1 134.85(9) . . ?
O1 Eu1 N1 138.29(11) 3 . ?
O4 Eu1 N1 145.68(10) 3 . ?
O4 Eu1 N1 73.27(11) . . ?
O3 Eu1 N1 69.52(11) . . ?
O3 Eu1 N1 113.65(11) 3 . ?
O1 Eu1 N1 138.29(11) . 3 ?
O1 Eu1 N1 134.85(9) 3 3 ?
O4 Eu1 N1 73.27(11) 3 3 ?
O4 Eu1 N1 145.68(10) . 3 ?
O3 Eu1 N1 113.65(11) . 3 ?
O3 Eu1 N1 69.52(11) 3 3 ?
N1 Eu1 N1 72.49(14) . 3 ?
O1 Eu1 N2 78.96(10) . . ?
O1 Eu1 N2 125.74(10) 3 . ?
O4 Eu1 N2 118.99(10) 3 . ?
O4 Eu1 N2 70.18(10) . . ?
O3 Eu1 N2 111.58(9) . . ?
O3 Eu1 N2 69.27(10) 3 . ?
N1 Eu1 N2 62.99(10) . . ?
N1 Eu1 N2 95.87(10) 3 . ?
O1 Eu1 N2 125.74(10) . 3 ?
O1 Eu1 N2 78.96(10) 3 3 ?
O4 Eu1 N2 70.18(10) 3 3 ?
O4 Eu1 N2 118.99(10) . 3 ?
O3 Eu1 N2 69.28(10) . 3 ?
O3 Eu1 N2 111.58(10) 3 3 ?
N1 Eu1 N2 95.88(10) . 3 ?
N1 Eu1 N2 62.99(10) 3 3 ?
N2 Eu1 N2 154.81(15) . 3 ?
O1 Eu1 N3 25.83(7) . . ?
O1 Eu1 N3 25.83(7) 3 . ?
O4 Eu1 N3 70.52(7) 3 . ?
O4 Eu1 N3 70.52(7) . . ?
O3 Eu1 N3 88.18(7) . . ?
O3 Eu1 N3 88.18(7) 3 . ?
N1 Eu1 N3 143.76(7) . . ?
N1 Eu1 N3 143.76(7) 3 . ?
N2 Eu1 N3 102.60(8) . . ?
N2 Eu1 N3 102.60(8) 3 . ?
O1 Eu1 N4 89.37(11) . . ?
O1 Eu1 N4 70.21(11) 3 . ?
O4 Eu1 N4 140.73(10) 3 . ?
O4 Eu1 N4 25.35(9) . . ?
O3 Eu1 N4 25.06(9) . . ?
O3 Eu1 N4 153.32(9) 3 . ?
N1 Eu1 N4 68.93(11) . . ?
N1 Eu1 N4 132.28(11) 3 . ?
N2 Eu1 N4 90.79(10) . . ?
N2 Eu1 N4 94.07(10) 3 . ?
N3 Eu1 N4 78.80(8) . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Eu1 120.7(3) . . ?
C5 N1 Eu1 120.5(3) . . ?
C9 N2 C6 117.6(3) . . ?
C9 N2 Eu1 121.5(3) . . ?
C6 N2 Eu1 119.1(3) . . ?
N1 C1 C2 124.9(4) . . ?
C1 C2 C3 116.1(4) . . ?
C1 C2 C10 120.6(4) . . ?
C3 C2 C10 123.3(5) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C5 120.1(4) . . ?
N1 C5 C4 120.1(4) . . ?
N1 C5 C6 117.5(3) . . ?
C4 C5 C6 122.4(4) . . ?
N2 C6 C12 121.4(4) . . ?
N2 C6 C5 116.0(4) . . ?
C12 C6 C5 122.5(4) . . ?
C8 C7 C12 120.2(4) . . ?
C7 C8 C9 116.9(4) . . ?
C7 C8 C11 122.3(4) . . ?
C9 C8 C11 120.8(4) . . ?
N2 C9 C8 124.2(4) . . ?
C6 C12 C7 119.6(4) . . ?
O2 N3 O1 122.2(3) . . ?
O2 N3 O1 122.2(3) . 3 ?
O1 N3 O1 115.6(6) . 3 ?
O2 N3 Eu1 180.0 . . ?
O1 N3 Eu1 57.8(3) . . ?
O1 N3 Eu1 57.8(3) 3 . ?
N3 O1 Eu1 96.4(3) . . ?
O5 N4 O3 122.8(5) . . ?
O5 N4 O4 122.5(4) . . ?
O3 N4 O4 114.7(4) . . ?
O5 N4 Eu1 177.4(4) . . ?
O3 N4 Eu1 57.7(3) . . ?
O4 N4 Eu1 57.02(19) . . ?
N4 O3 Eu1 97.3(3) . . ?
N4 O4 Eu1 97.6(2) . . ?

_refine_diff_density_max         1.020
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.114

_shelxl_version_number           2013-4

