# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_eui2bipy
_database_code_depnum_ccdc_archive 'CCDC 2219222'
loop_
_audit_author_name
_audit_author_address
'Maja A. Dunstan'
;Technical University of Denmark
Denmark
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
kastp@kemi.dtu.dk
''
_chemical_name_common            ?
_chemical_name_systematic        
catena-[pentakis(mu-4,4'-bipyridine)-tetrakis-iodido-bis-europium(II))]
_chemical_formula_moiety         'C25 H20 Eu I2 N5, C2 H3 N'
_chemical_formula_sum            'C27 H23 Eu I2 N6'
_chemical_formula_weight         837.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H23EuI2N6
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'
I I -0.4742 1.8119 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0699(3)
_cell_length_b                   10.0551(4)
_cell_length_c                   19.0931(8)
_cell_angle_alpha                88.744(3)
_cell_angle_beta                 82.778(3)
_cell_angle_gamma                79.924(3)
_cell_volume                     1700.81(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15548
_cell_measurement_temperature    120.00(12)
_cell_measurement_theta_max      29.5800
_cell_measurement_theta_min      3.9020
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.480
_exptl_absorpt_coefficient_mu    3.681
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 0 0.1113
2 0 1 0.1143
1 1 -2 0.0570
-1 -1 -2 0.0344
1 1 2 0.0377
0 0 1 0.0496
0 0 -1 0.0436
-1 -2 2 0.0440
1 2 -2 0.0880
-1 2 1 0.1002
-1 0 2 0.0348
-2 -1 -2 0.0348
1 1 -1 0.0546
-1 -1 1 0.0309
-1 -2 -2 0.0318
0 -1 2 0.0551

_exptl_crystal_preparation       
'The crystal was transferred directly from solution to polybutene oil and mounted on a nylon loop.,Magnetic properties'
_exptl_crystal_recrystallization_method 
'An acetonitrile solution of EuI2 was layered with an acetonitrile solution of 4,4-bipyridine at -20C for 14 days.'
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.072
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 -2.0000 0.0001 0.1122 -0.1280 0.0440
2.0000 -0.0000 1.0000 0.1583 0.0031 -0.0216
1.0000 1.0000 -2.0003 0.0409 0.0105 -0.1219
-1.0000 -1.0000 -2.0001 -0.0725 -0.0917 0.0001
1.0000 1.0000 2.0001 0.0725 0.0917 -0.0001
0.0000 0.0000 1.0001 0.0079 0.0203 0.0305
-0.0000 -0.0000 -1.0001 -0.0079 -0.0203 -0.0305
-1.0000 -2.0000 2.0003 -0.0224 -0.0702 0.1569
1.0000 2.0000 -2.0003 0.0224 0.0702 -0.1569
-1.0000 2.0000 1.0000 -0.1043 0.1483 -0.0135
-1.0000 0.0000 2.0002 -0.0594 0.0492 0.0869
-2.0000 -1.0000 -2.0001 -0.1478 -0.0831 0.0261
1.0000 1.0000 -1.0002 0.0488 0.0308 -0.0915
-1.0000 -1.0000 1.0002 -0.0488 -0.0308 0.0915
-1.0000 -2.0000 -2.0001 -0.0540 -0.1514 0.0351
0.0000 -1.0000 2.0002 0.0343 -0.0191 0.0959

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37841
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.678
_diffrn_reflns_theta_min         3.337
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3073
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  85.00   1.00   41.16    --   11.03  37.00   0.00   98
  2  ω    -17.00  84.00   1.00   41.16    --   11.03  57.00  90.00  101
  3  ω     39.00 100.00   1.00   41.16    --   11.03 178.00 -60.00   61
  4  ω    -15.00  52.00   1.00   41.16    --   11.03 -99.00-150.00   67
  5  ω    -62.00  39.00   1.00   41.16    --   11.03 -57.00 -60.00  101
  6  ω    -42.00  21.00   1.00   41.16    --  -11.73 -77.00  60.00   63
  7  ω    -17.00  84.00   1.00   41.16    --   11.03  57.00-120.00  101
  8  ω    -36.00  63.00   1.00   41.16    --  -11.73  37.00  60.00   99
  9  ω    -42.00  21.00   1.00   41.16    --  -11.73 -77.00 150.00   63
 10  ω    -44.00  21.00   1.00   41.16    --  -11.73  77.00  60.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0752111000
_diffrn_orient_matrix_UB_12      -0.0185070000
_diffrn_orient_matrix_UB_13      0.0079193000
_diffrn_orient_matrix_UB_21      -0.0086062000
_diffrn_orient_matrix_UB_22      0.0597178000
_diffrn_orient_matrix_UB_23      0.0203025000
_diffrn_orient_matrix_UB_31      -0.0260089000
_diffrn_orient_matrix_UB_32      -0.0349934000
_diffrn_orient_matrix_UB_33      0.0304524000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6967
_reflns_number_total             8644
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.589
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         8644
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+10.3959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          
'The atoms of the modelled acetonitrile solvent of crystallisation were restrained to have similar anisotropic displacement parameters. One of the 4,4-bipyridine ligands was modelled with the atoms restrained to have similar anisotropic displacement parameters with rigid bond restraints.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N5, C21, C22, C23, C24, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
N5 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C24(H24),
  C25(H25), C21(H21), C22(H22)
4.b Fitted hexagon refined as free rotating group:
 C24(C25,N5,C21,C22,C23)
4.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Eu1 Eu 0.45371(3) 0.07009(2) 0.74001(2) 0.01854(7) Uani 1 1 d . . . . .
I1 I 0.28644(4) -0.10686(4) 0.64673(2) 0.03124(9) Uani 1 1 d . . . . .
I2 I 0.63528(4) 0.22691(4) 0.83754(2) 0.03063(9) Uani 1 1 d . . . . .
N1 N 0.2094(5) 0.2653(5) 0.7718(3) 0.0357(12) Uani 1 1 d . . . . .
N2 N -0.3634(5) 0.8456(5) 0.7744(2) 0.0304(10) Uani 1 1 d . . . . .
N3 N 0.4398(6) 0.2661(5) 0.6382(2) 0.0361(12) Uani 1 1 d . . . . .
N4 N 0.7019(5) 0.0281(5) 0.6415(2) 0.0297(10) Uani 1 1 d . . . . .
C1 C 0.0917(6) 0.2681(6) 0.7358(4) 0.0377(14) Uani 1 1 d . . . . .
H1 H 0.088212 0.192031 0.707850 0.045 Uiso 1 1 calc R U . . .
C2 C -0.0258(6) 0.3774(6) 0.7377(3) 0.0351(13) Uani 1 1 d . . . . .
H2 H -0.108983 0.373528 0.712565 0.042 Uiso 1 1 calc R U . . .
C3 C -0.0224(6) 0.4912(5) 0.7756(3) 0.0311(12) Uani 1 1 d . . . . .
C4 C -0.1409(6) 0.6129(6) 0.7764(3) 0.0308(12) Uani 1 1 d . . . . .
C5 C -0.2911(7) 0.6041(6) 0.7748(4) 0.0399(15) Uani 1 1 d . . . . .
H5 H -0.321368 0.518337 0.774338 0.048 Uiso 1 1 calc R U . . .
C6 C -0.3965(7) 0.7210(5) 0.7739(3) 0.0362(14) Uani 1 1 d . . . . .
H6 H -0.498876 0.712501 0.772935 0.043 Uiso 1 1 calc R U . . .
C7 C -0.2163(6) 0.8535(6) 0.7761(3) 0.0337(13) Uani 1 1 d . . . . .
H7 H -0.189071 0.940405 0.776715 0.040 Uiso 1 1 calc R U . . .
C8 C -0.1035(6) 0.7410(6) 0.7771(3) 0.0336(13) Uani 1 1 d . . . . .
H8 H -0.001685 0.751541 0.778119 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1008(9) 0.4881(7) 0.8129(4) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.109313 0.564222 0.839733 0.070 Uiso 1 1 calc R U . . .
C10 C 0.2110(9) 0.3727(8) 0.8104(4) 0.062(2) Uani 1 1 d . . . . .
H10 H 0.291747 0.370767 0.837866 0.074 Uiso 1 1 calc R U . . .
C11 C 0.4629(11) 0.3879(7) 0.6507(3) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.463181 0.412472 0.698430 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4869(11) 0.4837(6) 0.5989(3) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.502636 0.570665 0.611380 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4875(7) 0.4509(5) 0.5292(3) 0.0325(13) Uani 1 1 d . . . . .
C14 C 0.4641(7) 0.3229(6) 0.5156(3) 0.0330(13) Uani 1 1 d . . . . .
H14 H 0.462819 0.295357 0.468478 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4424(7) 0.2343(6) 0.5712(3) 0.0346(13) Uani 1 1 d . . . . .
H15 H 0.428645 0.145793 0.560532 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7942(8) 0.1174(8) 0.6325(4) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.778733 0.190268 0.664935 0.065 Uiso 1 1 calc R U . . .
C17 C 0.9128(8) 0.1101(9) 0.5778(4) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.976204 0.176491 0.573848 0.073 Uiso 1 1 calc R U . . .
C18 C 0.9377(6) 0.0059(6) 0.5295(3) 0.0306(12) Uani 1 1 d . . . . .
C19 C 0.8407(7) -0.0867(6) 0.5390(3) 0.0404(15) Uani 1 1 d . . . . .
H19 H 0.851985 -0.160367 0.507343 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7255(7) -0.0705(7) 0.5959(3) 0.0418(15) Uani 1 1 d . . . . .
H20 H 0.660358 -0.135370 0.601668 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2095(5) 0.0046(7) 0.97818(16) 0.0776(17) Uani 1 1 d G U . . .
H24 H 0.234788 0.014391 1.024373 0.093 Uiso 1 1 calc R U . . .
C25 C 0.3196(4) 0.0006(7) 0.9202(2) 0.0802(17) Uani 1 1 d G U . . .
H25 H 0.419998 0.007611 0.926804 0.096 Uiso 1 1 calc R U . . .
N5 N 0.2826(4) -0.0138(5) 0.85264(18) 0.0533(13) Uani 1 1 d G U . . .
C21 C 0.1356(4) -0.0241(5) 0.84301(15) 0.0510(14) Uani 1 1 d G U . . .
H21 H 0.110394 -0.033867 0.796813 0.061 Uiso 1 1 calc R U . . .
C22 C 0.0256(4) -0.0200(6) 0.9010(2) 0.0508(14) Uani 1 1 d G U . . .
H22 H -0.074818 -0.027087 0.894381 0.061 Uiso 1 1 calc R U . . .
C23 C 0.0626(4) -0.0057(6) 0.96855(16) 0.0488(14) Uani 1 1 d G U . . .
N6 N -0.1573(12) 0.5314(12) 0.5775(5) 0.109(3) Uani 1 1 d . . . . .
C26 C -0.0394(13) 0.5605(11) 0.5833(4) 0.081(3) Uani 1 1 d . . . . .
C27 C 0.0919(11) 0.6036(11) 0.5922(5) 0.081(3) Uani 1 1 d . . . . .
H27A H 0.126473 0.651357 0.549648 0.121 Uiso 1 1 calc R U . . .
H27B H 0.168954 0.525538 0.600493 0.121 Uiso 1 1 calc R U . . .
H27C H 0.074266 0.664732 0.632802 0.121 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 I1 3.2253(5) . ?
Eu1 I2 3.2364(5) . ?
Eu1 N1 2.706(4) . ?
Eu1 N2 2.679(4) 1_645 ?
Eu1 N3 2.736(4) . ?
Eu1 N4 2.724(4) . ?
Eu1 N5 2.699(3) . ?
N1 C1 1.336(8) . ?
N1 C10 1.324(9) . ?
N2 C6 1.339(7) . ?
N2 C7 1.355(7) . ?
N3 C11 1.310(8) . ?
N3 C15 1.321(7) . ?
N4 C16 1.325(8) . ?
N4 C20 1.306(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(8) . ?
C3 C4 1.480(7) . ?
C3 C9 1.394(9) . ?
C4 C5 1.385(8) . ?
C4 C8 1.389(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.388(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.391(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.390(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(8) . ?
C13 C13 1.495(9) 2_666 ?
C13 C14 1.375(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.395(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(9) . ?
C18 C18 1.482(9) 2_756 ?
C18 C19 1.383(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(7) . ?
C20 H20 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C24 C23 1.3900 . ?
C25 H25 0.9500 . ?
C25 N5 1.3900 . ?
N5 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 C23 1.537(5) 2_557 ?
N6 C26 1.175(12) . ?
C26 C27 1.367(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
I1 Eu1 I2 175.765(12) . . ?
N1 Eu1 I1 95.01(12) . . ?
N1 Eu1 I2 88.45(12) . . ?
N1 Eu1 N3 69.13(14) . . ?
N1 Eu1 N4 137.22(14) . . ?
N2 Eu1 I1 90.14(11) 1_645 . ?
N2 Eu1 I2 85.65(11) 1_645 . ?
N2 Eu1 N1 150.69(14) 1_645 . ?
N2 Eu1 N3 139.88(14) 1_645 . ?
N2 Eu1 N4 71.46(14) 1_645 . ?
N2 Eu1 N5 79.55(14) 1_645 . ?
N3 Eu1 I1 89.61(11) . . ?
N3 Eu1 I2 93.91(12) . . ?
N4 Eu1 I1 89.74(10) . . ?
N4 Eu1 I2 89.38(10) . . ?
N4 Eu1 N3 68.42(14) . . ?
N5 Eu1 I1 85.93(10) . . ?
N5 Eu1 I2 92.82(10) . . ?
N5 Eu1 N1 72.10(14) . . ?
N5 Eu1 N3 140.39(14) . . ?
N5 Eu1 N4 150.67(14) . . ?
C1 N1 Eu1 118.2(4) . . ?
C10 N1 Eu1 123.2(4) . . ?
C10 N1 C1 117.2(5) . . ?
C6 N2 Eu1 124.6(4) . 1_465 ?
C6 N2 C7 116.1(5) . . ?
C7 N2 Eu1 117.4(3) . 1_465 ?
C11 N3 Eu1 121.5(4) . . ?
C11 N3 C15 116.3(5) . . ?
C15 N3 Eu1 120.6(4) . . ?
C16 N4 Eu1 120.6(4) . . ?
C20 N4 Eu1 122.0(4) . . ?
C20 N4 C16 116.9(5) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(6) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 122.5(5) . . ?
C2 C3 C9 116.7(5) . . ?
C9 C3 C4 120.8(6) . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 C8 117.7(5) . . ?
C8 C4 C3 120.5(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
N2 C6 C5 124.1(6) . . ?
N2 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
N2 C7 H7 118.3 . . ?
N2 C7 C8 123.4(5) . . ?
C8 C7 H7 118.3 . . ?
C4 C8 H8 120.4 . . ?
C7 C8 C4 119.3(5) . . ?
C7 C8 H8 120.4 . . ?
C3 C9 H9 120.3 . . ?
C10 C9 C3 119.4(7) . . ?
C10 C9 H9 120.3 . . ?
N1 C10 C9 123.4(7) . . ?
N1 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N3 C11 H11 117.7 . . ?
N3 C11 C12 124.5(6) . . ?
C12 C11 H11 117.7 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(6) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C13 121.9(7) . 2_666 ?
C14 C13 C12 116.8(5) . . ?
C14 C13 C13 121.3(6) . 2_666 ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 123.7(5) . . ?
N3 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
N4 C16 H16 118.3 . . ?
N4 C16 C17 123.5(6) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C18 121.5(7) . 2_756 ?
C17 C18 C19 116.6(5) . . ?
C19 C18 C18 121.9(7) . 2_756 ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(6) . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 124.2(6) . . ?
N4 C20 H20 117.9 . . ?
C19 C20 H20 117.9 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 N5 120.0 . . ?
N5 C25 H25 120.0 . . ?
C25 N5 Eu1 119.8(2) . . ?
C21 N5 Eu1 116.26(19) . . ?
C21 N5 C25 120.0 . . ?
N5 C21 H21 120.0 . . ?
N5 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C23 120.9(5) . 2_557 ?
C22 C23 C24 120.0 . . ?
C22 C23 C23 119.1(5) . 2_557 ?
N6 C26 C27 175.6(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
Eu1 N1 C1 C2 -167.0(4) . . . . ?
Eu1 N1 C10 C9 163.7(7) . . . . ?
Eu1 N2 C6 C5 163.6(5) 1_465 . . . ?
Eu1 N2 C7 C8 -164.8(5) 1_465 . . . ?
Eu1 N3 C11 C12 166.8(7) . . . . ?
Eu1 N3 C15 C14 -167.5(5) . . . . ?
Eu1 N4 C16 C17 -172.3(6) . . . . ?
Eu1 N4 C20 C19 171.8(5) . . . . ?
Eu1 N5 C21 C22 -157.7(3) . . . . ?
N1 C1 C2 C3 2.2(9) . . . . ?
N2 C7 C8 C4 -0.2(9) . . . . ?
N3 C11 C12 C13 -0.2(14) . . . . ?
N4 C16 C17 C18 0.4(13) . . . . ?
C1 N1 C10 C9 -2.7(12) . . . . ?
C1 C2 C3 C4 176.9(5) . . . . ?
C1 C2 C3 C9 -2.0(9) . . . . ?
C2 C3 C4 C5 35.9(9) . . . . ?
C2 C3 C4 C8 -142.4(6) . . . . ?
C2 C3 C9 C10 -0.4(11) . . . . ?
C3 C4 C5 C6 -178.4(6) . . . . ?
C3 C4 C8 C7 178.4(5) . . . . ?
C3 C9 C10 N1 2.9(13) . . . . ?
C4 C3 C9 C10 -179.3(7) . . . . ?
C4 C5 C6 N2 0.1(10) . . . . ?
C5 C4 C8 C7 0.0(9) . . . . ?
C6 N2 C7 C8 0.3(9) . . . . ?
C7 N2 C6 C5 -0.2(9) . . . . ?
C8 C4 C5 C6 0.0(9) . . . . ?
C9 C3 C4 C5 -145.2(7) . . . . ?
C9 C3 C4 C8 36.4(9) . . . . ?
C10 N1 C1 C2 0.1(9) . . . . ?
C11 N3 C15 C14 -1.6(10) . . . . ?
C11 C12 C13 C13 179.9(8) . . . 2_666 ?
C11 C12 C13 C14 -0.1(12) . . . . ?
C12 C13 C14 C15 -0.4(10) . . . . ?
C13 C13 C14 C15 179.6(7) 2_666 . . . ?
C13 C14 C15 N3 1.3(10) . . . . ?
C15 N3 C11 C12 1.0(12) . . . . ?
C16 N4 C20 C19 0.0(10) . . . . ?
C16 C17 C18 C18 179.9(8) . . . 2_756 ?
C16 C17 C18 C19 -0.1(11) . . . . ?
C17 C18 C19 C20 -0.2(10) . . . . ?
C18 C18 C19 C20 179.7(7) 2_756 . . . ?
C18 C19 C20 N4 0.3(11) . . . . ?
C20 N4 C16 C17 -0.3(11) . . . . ?
C24 C25 N5 Eu1 156.9(3) . . . . ?
C24 C25 N5 C21 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C25 C24 C23 C23 -176.9(9) . . . 2_557 ?
C25 N5 C21 C22 0.0 . . . . ?
N5 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C23 176.9(8) . . . 2_557 ?
C23 C24 C25 N5 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.149 0.500 0.000 315.0 69.6 '3 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.352
_oxdiff_exptl_absorpt_empirical_full_min 0.785
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_eui2pyz
_database_code_depnum_ccdc_archive 'CCDC 2219223'
loop_
_audit_author_name
_audit_author_address
'Maja A. Dunstan'
;Technical University of Denmark
Denmark
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
kastp@kemi.dtu.dk
''
_chemical_name_common            ?
_chemical_name_systematic        
catena-[pentakis(pyrazine)-tetrakis-iodido-bis-europium(II))]
_chemical_formula_moiety         'C10 H10 Eu I2 N5'
_chemical_formula_sum            'C10 H10 Eu I2 N5'
_chemical_formula_weight         605.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Eu1 I2 N5 C10 H10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1924(6)
_cell_length_b                   8.9731(8)
_cell_length_c                   12.6268(11)
_cell_angle_alpha                93.079(7)
_cell_angle_beta                 95.703(6)
_cell_angle_gamma                92.678(7)
_cell_volume                     921.02(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1900
_cell_measurement_temperature    119.98(16)
_cell_measurement_theta_max      75.9220
_cell_measurement_theta_min      3.5050
_shelx_estimated_absorpt_T_max   0.090
_shelx_estimated_absorpt_T_min   0.056
_exptl_absorpt_coefficient_mu    50.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_preparation       
'The crystal was transferred directly from solution to polybutene oil and mounted on a nylon loop.,Magnetic properties'
_exptl_crystal_recrystallization_method 
'An acetonitrile solution of EuI2 was layered with an acetonitrile solution of pyrazine at -20C for 11 days.'
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.512
_diffrn_reflns_theta_min         3.524
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.98(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 21.2292
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -13.00   1.00    3.11    --  -40.99 125.00  90.00   77
  2  ω    -65.00  32.00   1.00    3.11    --  -40.99  38.00   0.00   97
  3  ω   -109.00 -19.00   1.00    3.11    --  -40.99 -38.00-180.00   90
  4  ω     26.00 106.00   1.00    3.11    --   40.99  38.00  90.00   80
  5  ω     45.00  89.00   1.00    3.11    --   40.99-125.00  30.00   44
  6  ω     37.00 105.00   1.00   12.45    --  112.00-111.00-150.00   68
  7  ω     60.00 129.00   1.00   12.45    --  112.00 178.00   0.00   69
  8  ω     37.00 113.00   1.00   12.45    --  112.00-111.00 -30.00   76
  9  ω    112.00 137.00   1.00   12.45    --  112.00 -45.00 150.00   25
 10  ω     64.00 103.00   1.00   12.45    --  112.00 -45.00 150.00   39
 11  ω     59.00 168.00   1.00   12.45    --  112.00  15.00  60.00  109
 12  ω     39.00  88.00   1.00   12.45    --  112.00-111.00  90.00   49
 13  ω     47.00 128.00   1.00   12.45    --  112.00 -45.00 -90.00   81
 14  ω     46.00 113.00   1.00   12.45    --  112.00-111.00-180.00   67
 15  ω     36.00  77.00   1.00   12.45    --  112.00 -30.00  30.00   41
 16  ω    102.00 128.00   1.00   12.45    --  112.00 -61.00 -60.00   26
 17  ω     55.00  80.00   1.00   12.45    --  112.00-111.00   0.00   25
 18  ω    109.00 172.00   1.00   12.45    --  112.00 111.00 -30.00   63
 19  ω     67.00 151.00   1.00   12.45    --  112.00 178.00-150.00   84
 20  ω     84.00 176.00   1.00   12.45    --  112.00  61.00 -60.00   92
 21  ω     79.00 113.00   1.00   12.45    --  112.00-111.00 -90.00   34
 22  ω     70.00 112.00   1.00   12.45    --  112.00-111.00  30.00   42
 23  ω    114.00 139.00   1.00   12.45    --  112.00 111.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0159481000
_diffrn_orient_matrix_UB_12      -0.1570526000
_diffrn_orient_matrix_UB_13      -0.0568196000
_diffrn_orient_matrix_UB_21      0.0854239000
_diffrn_orient_matrix_UB_22      0.0608677000
_diffrn_orient_matrix_UB_23      -0.0933039000
_diffrn_orient_matrix_UB_31      0.1681115000
_diffrn_orient_matrix_UB_32      -0.0356722000
_diffrn_orient_matrix_UB_33      0.0561434000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3044
_reflns_number_total             3809
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.981
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.054
_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)+(0.0699P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10)
;
_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
Eu1 Eu 1.29570(6) 0.74639(6) 0.73485(4) 0.01200(15) Uani 1 1 d . . . . .
I1 I 1.27752(7) 1.03714(6) 0.60031(4) 0.02070(16) Uani 1 1 d . . . . .
I2 I 1.28280(8) 0.46730(6) 0.87988(4) 0.02476(17) Uani 1 1 d . . . . .
N1 N 1.4062(10) 0.9161(9) 0.9163(6) 0.0211(16) Uani 1 1 d . . . . .
N2 N 0.9764(10) 0.7897(12) 0.7696(6) 0.0258(18) Uani 1 1 d . . . . .
N3 N 1.0835(10) 0.5875(11) 0.5864(7) 0.0269(18) Uani 1 1 d . . . . .
N4 N 1.4401(9) 0.5844(10) 0.5814(6) 0.0210(15) Uani 1 1 d . . . . .
N5 N 1.6305(10) 0.7774(12) 0.7615(6) 0.0282(19) Uani 1 1 d . . . . .
C1 C 1.4776(13) 0.8534(11) 1.0026(8) 0.024(2) Uani 1 1 d . . . . .
H1 H 1.462855 0.750634 1.007195 0.029 Uiso 1 1 calc R U . . .
C2 C 1.4283(12) 1.0649(12) 0.9154(7) 0.0230(19) Uani 1 1 d . . . . .
H2 H 1.379430 1.114158 0.858495 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8928(13) 0.6992(16) 0.8291(9) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.951389 0.637864 0.874492 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8827(12) 0.8751(12) 0.7079(8) 0.0243(19) Uani 1 1 d . . . . .
H4 H 0.933551 0.941434 0.665776 0.029 Uiso 1 1 calc R U . . .
C5 C 1.0613(11) 0.4391(12) 0.5885(7) 0.0212(18) Uani 1 1 d . . . . .
H5 H 1.101641 0.392683 0.649070 0.025 Uiso 1 1 calc R U . . .
C6 C 1.0202(13) 0.6489(12) 0.4973(7) 0.025(2) Uani 1 1 d . . . . .
H6 H 1.031016 0.751948 0.492758 0.029 Uiso 1 1 calc R U . . .
C7 C 1.4850(13) 0.4458(13) 0.5958(8) 0.028(2) Uani 1 1 d . . . . .
H7 H 1.477242 0.404862 0.661397 0.034 Uiso 1 1 calc R U . . .
C8 C 1.4561(13) 0.6386(11) 0.4874(8) 0.0228(18) Uani 1 1 d . . . . .
H8 H 1.427350 0.735964 0.476183 0.027 Uiso 1 1 calc R U . . .
C9 C 1.7210(13) 0.6934(17) 0.8257(8) 0.037(3) Uani 1 1 d . . . . .
H9 H 1.669262 0.629593 0.869035 0.045 Uiso 1 1 calc R U . . .
C10 C 1.7124(13) 0.8689(12) 0.7041(7) 0.025(2) Uani 1 1 d . . . . .
H10 H 1.653631 0.931173 0.659575 0.030 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 I1 3.1901(8) . ?
Eu1 I2 3.1848(8) . ?
Eu1 N1 2.734(7) . ?
Eu1 N2 2.737(8) . ?
Eu1 N3 2.721(8) . ?
Eu1 N4 2.753(8) . ?
Eu1 N5 2.730(8) . ?
N1 C1 1.347(13) . ?
N1 C2 1.340(13) . ?
N2 C3 1.345(14) . ?
N2 C4 1.336(13) . ?
N3 C5 1.338(14) . ?
N3 C6 1.347(13) . ?
N4 C7 1.330(14) . ?
N4 C8 1.322(13) . ?
N5 C9 1.332(15) . ?
N5 C10 1.326(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(13) 2_877 ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C9 1.402(15) 1_455 ?
C4 H4 0.9300 . ?
C4 C10 1.390(14) 1_455 ?
C5 H5 0.9300 . ?
C5 C6 1.399(12) 2_766 ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.400(14) 2_866 ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?

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
I2 Eu1 I1 174.28(2) . . ?
N1 Eu1 I1 90.99(18) . . ?
N1 Eu1 I2 87.24(18) . . ?
N1 Eu1 N2 91.0(3) . . ?
N1 Eu1 N4 135.4(2) . . ?
N2 Eu1 I1 86.6(2) . . ?
N2 Eu1 I2 88.0(2) . . ?
N2 Eu1 N4 133.5(2) . . ?
N3 Eu1 I1 91.7(2) . . ?
N3 Eu1 I2 88.0(2) . . ?
N3 Eu1 N1 159.4(3) . . ?
N3 Eu1 N2 68.8(3) . . ?
N3 Eu1 N4 64.7(2) . . ?
N3 Eu1 N5 132.0(3) . . ?
N4 Eu1 I1 93.39(19) . . ?
N4 Eu1 I2 91.68(19) . . ?
N5 Eu1 I1 90.9(2) . . ?
N5 Eu1 I2 93.5(2) . . ?
N5 Eu1 N1 68.3(3) . . ?
N5 Eu1 N2 159.1(3) . . ?
N5 Eu1 N4 67.3(3) . . ?
C1 N1 Eu1 121.1(6) . . ?
C2 N1 Eu1 121.2(6) . . ?
C2 N1 C1 115.8(8) . . ?
C3 N2 Eu1 121.9(7) . . ?
C4 N2 Eu1 121.3(7) . . ?
C4 N2 C3 114.6(8) . . ?
C5 N3 Eu1 121.2(6) . . ?
C5 N3 C6 116.3(8) . . ?
C6 N3 Eu1 121.5(7) . . ?
C7 N4 Eu1 121.5(7) . . ?
C8 N4 Eu1 120.6(7) . . ?
C8 N4 C7 117.7(9) . . ?
C9 N5 Eu1 122.2(7) . . ?
C10 N5 Eu1 121.3(7) . . ?
C10 N5 C9 116.2(9) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(10) . 2_877 ?
C2 C1 H1 118.5 2_877 . ?
N1 C2 C1 121.2(9) . 2_877 ?
N1 C2 H2 119.4 . . ?
C1 C2 H2 119.4 2_877 . ?
N2 C3 H3 118.6 . . ?
N2 C3 C9 122.7(10) . 1_455 ?
C9 C3 H3 118.6 1_455 . ?
N2 C4 H4 118.7 . . ?
N2 C4 C10 122.6(10) . 1_455 ?
C10 C4 H4 118.7 1_455 . ?
N3 C5 H5 118.8 . . ?
N3 C5 C6 122.4(9) . 2_766 ?
C6 C5 H5 118.8 2_766 . ?
N3 C6 C5 121.4(10) . 2_766 ?
N3 C6 H6 119.3 . . ?
C5 C6 H6 119.3 2_766 . ?
N4 C7 H7 119.9 . . ?
N4 C7 C8 120.1(10) . 2_866 ?
C8 C7 H7 119.9 2_866 . ?
N4 C8 C7 122.2(10) . 2_866 ?
N4 C8 H8 118.9 . . ?
C7 C8 H8 118.9 2_866 . ?
N5 C9 C3 121.3(11) . 1_655 ?
N5 C9 H9 119.3 . . ?
C3 C9 H9 119.3 1_655 . ?
N5 C10 C4 122.5(9) . 1_655 ?
N5 C10 H10 118.8 . . ?
C4 C10 H10 118.8 1_655 . ?

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
Eu1 N1 C1 C2 162.9(8) . . . 2_877 ?
Eu1 N1 C2 C1 -162.9(8) . . . 2_877 ?
Eu1 N2 C3 C9 -162.7(10) . . . 1_455 ?
Eu1 N2 C4 C10 162.5(8) . . . 1_455 ?
Eu1 N3 C5 C6 -166.9(7) . . . 2_766 ?
Eu1 N3 C6 C5 166.9(8) . . . 2_766 ?
Eu1 N4 C7 C8 174.0(7) . . . 2_866 ?
Eu1 N4 C8 C7 -174.0(8) . . . 2_866 ?
Eu1 N5 C9 C3 172.7(10) . . . 1_655 ?
Eu1 N5 C10 C4 -173.0(8) . . . 1_655 ?
C1 N1 C2 C1 1.6(17) . . . 2_877 ?
C2 N1 C1 C2 -1.6(17) . . . 2_877 ?
C3 N2 C4 C10 -1.1(16) . . . 1_455 ?
C4 N2 C3 C9 0.8(19) . . . 1_455 ?
C5 N3 C6 C5 -1.0(16) . . . 2_766 ?
C6 N3 C5 C6 1.1(17) . . . 2_766 ?
C7 N4 C8 C7 1.2(17) . . . 2_866 ?
C8 N4 C7 C8 -1.2(16) . . . 2_866 ?
C9 N5 C10 C4 1.6(17) . . . 1_655 ?
C10 N5 C9 C3 -1.9(19) . . . 1_655 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 207.8 34.8 '1.5 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.004
_oxdiff_exptl_absorpt_empirical_full_min 0.387

# start Validation Reply Form
_vrf_PLAT975_eui2pyz             
;
PROBLEM: Check Calcd Resid. Dens.  0.89Ang From N5      .       1.99 eA-3  
RESPONSE: Some residual electron density is found near the heavy atom, likely 
due to insufficient absorption correction.
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive
