# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_author_name                'Evan Moore'
_publ_contact_author_name        'Evan Moore'
_publ_contact_author_email       egmoore@unimelb.edu.au

data_cseupyz_rwgmo
_database_code_depnum_ccdc_archive 'CCDC 862688'
#TrackingRef '- CsEuPyz_RWGMo.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cs3 Eu N6 O18, H2 O '
_chemical_formula_sum            'C18 H20 Cs3 Eu N6 O19'
_chemical_formula_weight         1175.09
_chemical_absolute_configuration .

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'
Cs Cs -0.3680 2.1192 '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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 61 2 2'
_symmetry_space_group_name_Hall  'P 61 2 (0 0 -1) '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'x-y, x, z+1/6'
'y, -x+y, z+5/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'

_cell_length_a                   10.4302(2)
_cell_length_b                   10.4302(2)
_cell_length_c                   55.1896(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5199.64(19)
_cell_formula_units_Z            6
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    9233
_cell_measurement_theta_min      2.9468
_cell_measurement_theta_max      28.2489

_exptl_crystal_description       'Hexagonal needle'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.0940
_exptl_crystal_size_mid          0.0808
_exptl_crystal_size_min          0.0700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3300
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      130(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22222
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         28.31
_reflns_number_total             4070
_reflns_number_gt                4034
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Crystals of the title compound were generally of poor quality, showing
evidence of disorder. The crystal selected for data collection showed
little disorder. After assigning all the non-H atoms the resultant
anomalous features included a number of electron density peaks of
around 2-3.5 eA-3, which were of two types:

(a) peaks which were due to translation, related by 1/2 0 0 to the
coordinates of the assigned atoms, where
Eu1 (1/2 0 0) is almost superimposed onto N4
Cs1 (1/2 0 0) is almost superimposed onto Cs2
Cs2 (1/2 0 0) is almost superimposed onto Cs1

(b) peaks which were close to the Eu & Cs atoms, due to general disorder.

Attempts to model this disorder were unsuccessful, the occupancy
factors refined to values of only about 0.03 - 0.05 and the
refinement became unstable. Accordingly the refinement was continued
with all atoms assigned full occupancies (or 0.5 for those on special
positions). As the residual electron density peaks were close to some
of the atoms of the ligand, the anisotropic displacement parameters of
these atoms were constrained to near isotropic values; the U11 values of
N4 & O9 (most affected by the residual density peaks) were fixed at
0.025 & 0.075 respectively. The flack parameter refined to 0.09(7).
All H-atoms were included, constrained at geometrical estimates;
the isotropic displacement parameters assigned to the hydrogen
atoms were 1.1 (aromatic) & 1.5 (water) times the parent carbon or
oxygen atom. Except for O10, which was an isolated water molecule, all
hydrogen atoms were assigned for all oxygen atoms.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+297.2100P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(7)
_refine_ls_number_reflns         4070
_refine_ls_number_parameters     214
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.2083
_refine_ls_wR_factor_gt          0.2081
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_restrained_S_all      1.308
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
# H9C H 0.2797 -0.3717 0.0863 0.172 Uiso 0.00 1 calc PR . .
Eu1 Eu 0.50619(12) 0.0000 0.0000 0.0143(2) Uani 1 2 d S . .
Cs1 Cs 0.96321(17) -0.01840(9) 0.0833 0.0255(3) Uani 1 2 d S . .
Cs2 Cs 0.54493(15) 0.04773(15) 0.081553(19) 0.0342(3) Uani 1 1 d . . .
N1 N 0.2631(16) -0.2395(18) 0.0033(3) 0.022(3) Uani 1 1 d . . .
N2 N -0.001(2) -0.497(3) 0.0077(3) 0.042(4) Uani 1 1 d U . .
N3 N 0.752(2) 0.0000 0.0000 0.016(4) Uani 1 2 d SU . .
N4 N 1.0272(18) 0.0000 0.0000 0.0174(11) Uani 1 2 d SU . .
C1 C 0.162(2) -0.256(2) 0.0206(3) 0.021(3) Uani 1 1 d U . .
C2 C 0.032(3) -0.388(3) 0.0230(4) 0.040(5) Uani 1 1 d . . .
H2 H -0.0342 -0.4010 0.0358 0.044 Uiso 1 1 calc R . .
C3 C 0.231(2) -0.351(2) -0.0123(3) 0.026(4) Uani 1 1 d . . .
C4 C 0.094(3) -0.482(3) -0.0079(4) 0.040(5) Uani 1 1 d U . .
H4 H 0.0722 -0.5657 -0.0176 0.044 Uiso 1 1 calc R . .
C5 C 0.2086(19) -0.124(2) 0.0357(3) 0.019(3) Uani 1 1 d U . .
C6 C 0.342(2) -0.3176(18) -0.0316(3) 0.026(4) Uani 1 1 d . . .
C7 C 0.772(2) -0.079(2) 0.0168(3) 0.027(4) Uani 1 1 d . . .
C8 C 0.911(3) -0.074(3) 0.0151(4) 0.045(5) Uani 1 1 d U . .
H8 H 0.9240 -0.1344 0.0267 0.049 Uiso 1 1 calc R . .
C9 C 0.650(2) -0.161(2) 0.0352(3) 0.022(3) Uani 1 1 d U . .
O1 O 0.3117(17) -0.4008(15) -0.0495(3) 0.033(3) Uani 1 1 d . . .
O2 O 0.4653(14) -0.1951(14) -0.0283(2) 0.021(3) Uani 1 1 d . . .
O3 O 0.3344(15) -0.0116(16) 0.0317(2) 0.024(3) Uani 1 1 d . . .
O4 O 0.1212(19) -0.131(2) 0.0522(2) 0.037(4) Uani 1 1 d . . .
O5 O 0.5395(14) -0.1403(15) 0.0331(2) 0.022(3) Uani 1 1 d U . .
O6 O 0.6713(18) -0.2290(16) 0.0515(2) 0.030(3) Uani 1 1 d U . .
O7 O 0.870(2) 0.177(2) 0.0562(3) 0.043(4) Uani 1 1 d . . .
H7A H 0.8632 0.1588 0.0385 0.065 Uiso 1 1 calc R . .
H7B H 0.9367 0.2831 0.0596 0.065 Uiso 1 1 calc R . .
O8 O 0.315(3) 0.087(3) 0.1104(4) 0.081(8) Uani 1 1 d . . .
H8A H 0.3612 0.1933 0.1149 0.122 Uiso 1 1 calc R . .
H8B H 0.2957 0.0310 0.1257 0.122 Uiso 1 1 calc R . .
O9 O 0.317(3) -0.306(3) 0.1004(5) 0.114(6) Uani 1 1 d U . .
H9A H 0.2335 -0.3109 0.1094 0.172 Uiso 1 1 calc R . .
H9B H 0.3720 -0.3370 0.1110 0.172 Uiso 1 1 calc R . .
O10 O 1.011(4) 0.5056(18) 0.0833 0.071(7) Uani 1 2 d SU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu1 0.0145(4) 0.0202(5) 0.0101(4) -0.0023(4) -0.00114(19) 0.0101(3)
Cs1 0.0361(8) 0.0254(6) 0.0185(6) -0.0026(5) 0.000 0.0180(4)
Cs2 0.0501(8) 0.0495(8) 0.0122(4) -0.0028(5) -0.0003(5) 0.0318(6)
N1 0.012(7) 0.024(8) 0.023(7) 0.004(6) 0.001(6) 0.004(6)
N2 0.047(8) 0.043(7) 0.039(7) -0.014(7) 0.001(6) 0.025(6)
N3 0.021(6) 0.019(7) 0.009(6) -0.004(6) -0.002(3) 0.009(3)
N4 0.020 0.017(2) 0.014(3) -0.0004(18) -0.0002(9) 0.0083(11)
C1 0.020(5) 0.024(5) 0.015(5) 0.000(4) 0.001(4) 0.009(4)
C2 0.027(11) 0.049(13) 0.033(11) 0.007(10) 0.012(9) 0.010(10)
C3 0.036(10) 0.026(10) 0.010(7) 0.003(7) -0.009(7) 0.011(8)
C4 0.044(6) 0.034(6) 0.039(6) 0.005(4) -0.005(4) 0.018(5)
C5 0.021(7) 0.028(7) 0.011(6) 0.003(5) 0.006(5) 0.016(6)
C6 0.032(10) 0.014(8) 0.028(8) 0.006(7) 0.006(7) 0.009(8)
C7 0.036(10) 0.042(12) 0.015(8) -0.014(8) -0.007(7) 0.028(10)
C8 0.045(7) 0.048(7) 0.047(7) -0.002(5) -0.008(4) 0.027(5)
C9 0.025(5) 0.023(5) 0.019(5) -0.001(3) 0.001(3) 0.012(3)
O1 0.036(8) 0.032(7) 0.037(7) -0.006(6) -0.009(6) 0.022(7)
O2 0.025(7) 0.029(7) 0.009(5) -0.006(5) -0.000(5) 0.013(6)
O3 0.031(7) 0.032(8) 0.013(6) -0.003(5) 0.002(5) 0.020(7)
O4 0.039(9) 0.059(11) 0.019(6) -0.000(7) 0.006(6) 0.028(8)
O5 0.023(7) 0.038(8) 0.009(5) 0.004(5) -0.004(5) 0.018(6)
O6 0.050(9) 0.030(7) 0.014(5) 0.006(5) -0.005(6) 0.024(7)
O7 0.055(11) 0.044(10) 0.032(7) -0.013(7) -0.025(8) 0.025(9)
O8 0.079(17) 0.10(2) 0.085(16) -0.035(15) 0.005(13) 0.061(16)
O9 0.075 0.127(12) 0.142(12) 0.020(9) 0.004(8) 0.051(7)
O10 0.088(15) 0.089(13) 0.037(10) -0.018(12) 0.000 0.044(7)

_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 2.427(12) . ?
Eu1 O2 2.427(12) 8 ?
Eu1 O3 2.466(12) . ?
Eu1 O3 2.466(12) 8 ?
Eu1 O5 2.470(12) 8 ?
Eu1 O5 2.470(12) . ?
Eu1 N1 2.523(15) . ?
Eu1 N1 2.523(15) 8 ?
Eu1 N3 2.56(2) . ?
Cs1 O4 2.995(14) 12_655 ?
Cs1 O4 2.995(14) 1_655 ?
Cs1 O7 3.047(16) 12_545 ?
Cs1 O7 3.047(16) . ?
Cs1 O6 3.239(15) . ?
Cs1 O6 3.239(15) 12_545 ?
Cs1 O8 3.59(2) 12_655 ?
Cs1 O8 3.59(2) 1_655 ?
Cs2 O8 3.08(2) . ?
Cs2 O6 3.093(13) 12_545 ?
Cs2 O1 3.114(14) 5 ?
Cs2 O2 3.257(12) 8 ?
Cs2 O7 3.274(19) . ?
Cs2 O5 3.302(13) . ?
Cs2 O3 3.377(13) . ?
Cs2 O9 3.40(3) . ?
N1 C3 1.35(2) . ?
N1 C1 1.37(2) . ?
N2 C4 1.26(3) . ?
N2 C2 1.32(3) . ?
N3 C7 1.33(2) 8 ?
N3 C7 1.33(2) . ?
N4 C8 1.35(3) . ?
N4 C8 1.35(3) 8 ?
C1 C2 1.37(3) . ?
C1 C5 1.46(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.42(3) . ?
C3 C6 1.48(3) . ?
C4 H4 0.9500 . ?
C5 O3 1.27(2) . ?
C5 O4 1.27(2) . ?
C6 O1 1.25(2) . ?
C6 O2 1.29(2) . ?
C7 C8 1.43(3) . ?
C7 C9 1.52(3) . ?
C8 H8 0.9500 . ?
C9 O6 1.24(2) . ?
C9 O5 1.28(2) . ?
O1 Cs2 3.114(14) 6_554 ?
O2 Cs2 3.257(12) 8 ?
O4 Cs1 2.995(14) 1_455 ?
O6 Cs2 3.093(13) 12_545 ?
O7 H7A 0.9900 . ?
O7 H7B 0.9900 . ?
O8 Cs1 3.59(2) 1_455 ?
O8 H8A 0.9900 . ?
O8 H8B 0.9900 . ?
O9 H9A 0.9800 . ?
O9 H9B 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
O2 Eu1 O2 151.8(6) . 8 ?
O2 Eu1 O3 126.7(4) . . ?
O2 Eu1 O3 75.2(4) 8 . ?
O2 Eu1 O3 75.2(4) . 8 ?
O2 Eu1 O3 126.7(4) 8 8 ?
O3 Eu1 O3 90.8(6) . 8 ?
O2 Eu1 O5 78.0(4) . 8 ?
O2 Eu1 O5 89.8(4) 8 8 ?
O3 Eu1 O5 148.6(4) . 8 ?
O3 Eu1 O5 76.1(4) 8 8 ?
O2 Eu1 O5 89.8(4) . . ?
O2 Eu1 O5 78.0(4) 8 . ?
O3 Eu1 O5 76.1(4) . . ?
O3 Eu1 O5 148.6(4) 8 . ?
O5 Eu1 O5 128.2(6) 8 . ?
O2 Eu1 N1 63.1(5) . . ?
O2 Eu1 N1 134.5(5) 8 . ?
O3 Eu1 N1 63.6(5) . . ?
O3 Eu1 N1 74.3(5) 8 . ?
O5 Eu1 N1 135.7(5) 8 . ?
O5 Eu1 N1 74.3(5) . . ?
O2 Eu1 N1 134.5(5) . 8 ?
O2 Eu1 N1 63.1(5) 8 8 ?
O3 Eu1 N1 74.3(5) . 8 ?
O3 Eu1 N1 63.6(5) 8 8 ?
O5 Eu1 N1 74.3(5) 8 8 ?
O5 Eu1 N1 135.7(5) . 8 ?
N1 Eu1 N1 118.7(7) . 8 ?
O2 Eu1 N3 75.9(3) . . ?
O2 Eu1 N3 75.9(3) 8 . ?
O3 Eu1 N3 134.6(3) . . ?
O3 Eu1 N3 134.6(3) 8 . ?
O5 Eu1 N3 64.1(3) 8 . ?
O5 Eu1 N3 64.1(3) . . ?
N1 Eu1 N3 120.6(4) . . ?
N1 Eu1 N3 120.6(4) 8 . ?
O4 Cs1 O4 123.1(7) 12_655 1_655 ?
O4 Cs1 O7 113.6(4) 12_655 12_545 ?
O4 Cs1 O7 82.1(4) 1_655 12_545 ?
O4 Cs1 O7 82.0(4) 12_655 . ?
O4 Cs1 O7 113.6(4) 1_655 . ?
O7 Cs1 O7 148.0(7) 12_545 . ?
O4 Cs1 O6 146.9(4) 12_655 . ?
O4 Cs1 O6 86.5(4) 1_655 . ?
O7 Cs1 O6 82.5(4) 12_545 . ?
O7 Cs1 O6 71.4(4) . . ?
O4 Cs1 O6 86.5(4) 12_655 12_545 ?
O4 Cs1 O6 146.9(4) 1_655 12_545 ?
O7 Cs1 O6 71.4(4) 12_545 12_545 ?
O7 Cs1 O6 82.5(4) . 12_545 ?
O6 Cs1 O6 71.0(5) . 12_545 ?
O4 Cs1 O8 71.4(4) 12_655 12_655 ?
O4 Cs1 O8 58.3(5) 1_655 12_655 ?
O7 Cs1 O8 128.1(6) 12_545 12_655 ?
O7 Cs1 O8 82.6(6) . 12_655 ?
O6 Cs1 O8 122.5(4) . 12_655 ?
O6 Cs1 O8 154.8(4) 12_545 12_655 ?
O4 Cs1 O8 58.3(5) 12_655 1_655 ?
O4 Cs1 O8 71.4(4) 1_655 1_655 ?
O7 Cs1 O8 82.6(6) 12_545 1_655 ?
O7 Cs1 O8 128.1(6) . 1_655 ?
O6 Cs1 O8 154.8(4) . 1_655 ?
O6 Cs1 O8 122.5(4) 12_545 1_655 ?
O8 Cs1 O8 55.3(9) 12_655 1_655 ?
O8 Cs2 O6 108.1(6) . 12_545 ?
O8 Cs2 O1 71.6(5) . 5 ?
O6 Cs2 O1 82.5(4) 12_545 5 ?
O8 Cs2 O2 122.2(6) . 8 ?
O6 Cs2 O2 128.8(3) 12_545 8 ?
O1 Cs2 O2 104.0(4) 5 8 ?
O8 Cs2 O7 152.2(6) . . ?
O6 Cs2 O7 81.3(4) 12_545 . ?
O1 Cs2 O7 84.2(4) 5 . ?
O2 Cs2 O7 50.1(3) 8 . ?
O8 Cs2 O5 135.8(5) . . ?
O6 Cs2 O5 94.4(3) 12_545 . ?
O1 Cs2 O5 150.8(3) 5 . ?
O2 Cs2 O5 56.0(3) 8 . ?
O7 Cs2 O5 66.7(4) . . ?
O8 Cs2 O3 88.1(5) . . ?
O6 Cs2 O3 142.8(4) 12_545 . ?
O1 Cs2 O3 134.6(4) 5 . ?
O2 Cs2 O3 53.5(3) 8 . ?
O7 Cs2 O3 100.0(3) . . ?
O5 Cs2 O3 54.2(3) . . ?
O8 Cs2 O9 79.5(7) . . ?
O6 Cs2 O9 61.2(5) 12_545 . ?
O1 Cs2 O9 123.0(6) 5 . ?
O2 Cs2 O9 132.9(5) 8 . ?
O7 Cs2 O9 126.5(6) . . ?
O5 Cs2 O9 79.0(5) . . ?
O3 Cs2 O9 90.7(5) . . ?
C3 N1 C1 119.7(16) . . ?
C3 N1 Eu1 120.2(12) . . ?
C1 N1 Eu1 120.1(12) . . ?
C4 N2 C2 118(2) . . ?
C7 N3 C7 124(2) 8 . ?
C7 N3 Eu1 118.2(12) 8 . ?
C7 N3 Eu1 118.2(12) . . ?
C8 N4 C8 105(2) . 8 ?
N1 C1 C2 120.3(18) . . ?
N1 C1 C5 114.0(16) . . ?
C2 C1 C5 125.7(18) . . ?
N2 C2 C1 120(2) . . ?
N2 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
N1 C3 C4 114.8(18) . . ?
N1 C3 C6 115.3(16) . . ?
C4 C3 C6 129.9(18) . . ?
N2 C4 C3 126(2) . . ?
N2 C4 H4 117.0 . . ?
C3 C4 H4 117.0 . . ?
O3 C5 O4 123.7(17) . . ?
O3 C5 C1 118.5(14) . . ?
O4 C5 C1 117.8(17) . . ?
O1 C6 O2 125.7(17) . . ?
O1 C6 C3 120.4(17) . . ?
O2 C6 C3 113.8(15) . . ?
N3 C7 C8 114(2) . . ?
N3 C7 C9 117.6(17) . . ?
C8 C7 C9 128.3(19) . . ?
N4 C8 C7 132(2) . . ?
N4 C8 H8 114.2 . . ?
C7 C8 H8 114.2 . . ?
O6 C9 O5 127.0(17) . . ?
O6 C9 C7 117.7(17) . . ?
O5 C9 C7 115.0(16) . . ?
C6 O1 Cs2 127.1(13) . 6_554 ?
C6 O2 Eu1 126.3(11) . . ?
C6 O2 Cs2 99.0(10) . 8 ?
Eu1 O2 Cs2 104.6(4) . 8 ?
C5 O3 Eu1 123.8(11) . . ?
C5 O3 Cs2 108.0(10) . . ?
Eu1 O3 Cs2 100.3(4) . . ?
C5 O4 Cs1 155.9(14) . 1_455 ?
C9 O5 Eu1 124.9(11) . . ?
C9 O5 Cs2 106.0(10) . . ?
Eu1 O5 Cs2 102.3(4) . . ?
C9 O6 Cs2 148.5(13) . 12_545 ?
C9 O6 Cs1 112.6(12) . . ?
Cs2 O6 Cs1 97.1(3) 12_545 . ?
Cs1 O7 Cs2 97.3(5) . . ?
Cs1 O7 H7A 112.3 . . ?
Cs2 O7 H7A 112.3 . . ?
Cs1 O7 H7B 112.3 . . ?
Cs2 O7 H7B 112.3 . . ?
H7A O7 H7B 109.9 . . ?
Cs2 O8 Cs1 119.3(7) . 1_455 ?
Cs2 O8 H8A 107.5 . . ?
Cs1 O8 H8A 107.5 1_455 . ?
Cs2 O8 H8B 107.5 . . ?
Cs1 O8 H8B 107.5 1_455 . ?
H8A O8 H8B 107.0 . . ?
Cs2 O9 H9A 109.5 . . ?
Cs2 O9 H9B 109.5 . . ?
H9A O9 H9B 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
O2 Eu1 N1 C3 -2.1(12) . . . . ?
O2 Eu1 N1 C3 -154.7(12) 8 . . . ?
O3 Eu1 N1 C3 177.9(15) . . . . ?
O3 Eu1 N1 C3 79.0(13) 8 . . . ?
O5 Eu1 N1 C3 29.1(16) 8 . . . ?
O5 Eu1 N1 C3 -100.1(14) . . . . ?
N1 Eu1 N1 C3 126.0(14) 8 . . . ?
N3 Eu1 N1 C3 -54.0(14) . . . . ?
O2 Eu1 N1 C1 179.2(14) . . . . ?
O2 Eu1 N1 C1 26.7(16) 8 . . . ?
O3 Eu1 N1 C1 -0.7(12) . . . . ?
O3 Eu1 N1 C1 -99.7(13) 8 . . . ?
O5 Eu1 N1 C1 -149.5(12) 8 . . . ?
O5 Eu1 N1 C1 81.3(13) . . . . ?
N1 Eu1 N1 C1 -52.6(12) 8 . . . ?
N3 Eu1 N1 C1 127.4(12) . . . . ?
O2 Eu1 N3 C7 86.1(10) . . . 8 ?
O2 Eu1 N3 C7 -93.9(10) 8 . . 8 ?
O3 Eu1 N3 C7 -145.8(10) . . . 8 ?
O3 Eu1 N3 C7 34.2(10) 8 . . 8 ?
O5 Eu1 N3 C7 2.8(10) 8 . . 8 ?
O5 Eu1 N3 C7 -177.2(10) . . . 8 ?
N1 Eu1 N3 C7 132.4(10) . . . 8 ?
N1 Eu1 N3 C7 -47.6(10) 8 . . 8 ?
O2 Eu1 N3 C7 -93.9(10) . . . . ?
O2 Eu1 N3 C7 86.1(10) 8 . . . ?
O3 Eu1 N3 C7 34.2(10) . . . . ?
O3 Eu1 N3 C7 -145.8(10) 8 . . . ?
O5 Eu1 N3 C7 -177.2(10) 8 . . . ?
O5 Eu1 N3 C7 2.8(10) . . . . ?
N1 Eu1 N3 C7 -47.6(10) . . . . ?
N1 Eu1 N3 C7 132.4(10) 8 . . . ?
C3 N1 C1 C2 4(3) . . . . ?
Eu1 N1 C1 C2 -177.4(15) . . . . ?
C3 N1 C1 C5 -177.6(16) . . . . ?
Eu1 N1 C1 C5 1(2) . . . . ?
C4 N2 C2 C1 6(4) . . . . ?
N1 C1 C2 N2 -5(3) . . . . ?
C5 C1 C2 N2 177(2) . . . . ?
C1 N1 C3 C4 -4(3) . . . . ?
Eu1 N1 C3 C4 177.2(13) . . . . ?
C1 N1 C3 C6 175.3(16) . . . . ?
Eu1 N1 C3 C6 -3(2) . . . . ?
C2 N2 C4 C3 -7(4) . . . . ?
N1 C3 C4 N2 6(3) . . . . ?
C6 C3 C4 N2 -173(2) . . . . ?
N1 C1 C5 O3 -1(2) . . . . ?
C2 C1 C5 O3 177.6(19) . . . . ?
N1 C1 C5 O4 -179.6(15) . . . . ?
C2 C1 C5 O4 -1(3) . . . . ?
N1 C3 C6 O1 -166.4(17) . . . . ?
C4 C3 C6 O1 13(3) . . . . ?
N1 C3 C6 O2 11(2) . . . . ?
C4 C3 C6 O2 -170.2(19) . . . . ?
C7 N3 C7 C8 -1.0(13) 8 . . . ?
Eu1 N3 C7 C8 179.0(13) . . . . ?
C7 N3 C7 C9 178.5(18) 8 . . . ?
Eu1 N3 C7 C9 -1.5(18) . . . . ?
C8 N4 C8 C7 -1.4(18) 8 . . . ?
N3 C7 C8 N4 3(3) . . . . ?
C9 C7 C8 N4 -176.8(19) . . . . ?
N3 C7 C9 O6 -176.8(15) . . . . ?
C8 C7 C9 O6 3(3) . . . . ?
N3 C7 C9 O5 -2(2) . . . . ?
C8 C7 C9 O5 177(2) . . . . ?
O2 C6 O1 Cs2 -121.2(18) . . . 6_554 ?
C3 C6 O1 Cs2 55(2) . . . 6_554 ?
O1 C6 O2 Eu1 162.6(14) . . . . ?
C3 C6 O2 Eu1 -14(2) . . . . ?
O1 C6 O2 Cs2 47(2) . . . 8 ?
C3 C6 O2 Cs2 -129.7(13) . . . 8 ?
O2 Eu1 O2 C6 145.1(14) 8 . . . ?
O3 Eu1 O2 C6 9.3(16) . . . . ?
O3 Eu1 O2 C6 -70.4(14) 8 . . . ?
O5 Eu1 O2 C6 -149.0(14) 8 . . . ?
O5 Eu1 O2 C6 81.8(14) . . . . ?
N1 Eu1 O2 C6 9.3(13) . . . . ?
N1 Eu1 O2 C6 -95.6(15) 8 . . . ?
N3 Eu1 O2 C6 145.1(14) . . . . ?
O2 Eu1 O2 Cs2 -102.0(3) 8 . . 8 ?
O3 Eu1 O2 Cs2 122.3(5) . . . 8 ?
O3 Eu1 O2 Cs2 42.6(4) 8 . . 8 ?
O5 Eu1 O2 Cs2 -36.0(4) 8 . . 8 ?
O5 Eu1 O2 Cs2 -165.3(4) . . . 8 ?
N1 Eu1 O2 Cs2 122.2(6) . . . 8 ?
N1 Eu1 O2 Cs2 17.4(8) 8 . . 8 ?
N3 Eu1 O2 Cs2 -102.0(3) . . . 8 ?
O4 C5 O3 Eu1 178.9(13) . . . . ?
C1 C5 O3 Eu1 0(2) . . . . ?
O4 C5 O3 Cs2 62.5(19) . . . . ?
C1 C5 O3 Cs2 -116.1(14) . . . . ?
O2 Eu1 O3 C5 0.2(15) . . . . ?
O2 Eu1 O3 C5 -159.9(14) 8 . . . ?
O3 Eu1 O3 C5 72.2(13) 8 . . . ?
O5 Eu1 O3 C5 136.2(13) 8 . . . ?
O5 Eu1 O3 C5 -78.9(13) . . . . ?
N1 Eu1 O3 C5 0.2(13) . . . . ?
N1 Eu1 O3 C5 134.4(14) 8 . . . ?
N3 Eu1 O3 C5 -107.8(13) . . . . ?
O2 Eu1 O3 Cs2 120.1(5) . . . . ?
O2 Eu1 O3 Cs2 -40.0(4) 8 . . . ?
O3 Eu1 O3 Cs2 -167.9(6) 8 . . . ?
O5 Eu1 O3 Cs2 -103.8(8) 8 . . . ?
O5 Eu1 O3 Cs2 41.0(4) . . . . ?
N1 Eu1 O3 Cs2 120.2(6) . . . . ?
N1 Eu1 O3 Cs2 -105.6(5) 8 . . . ?
N3 Eu1 O3 Cs2 12.1(6) . . . . ?
O8 Cs2 O3 C5 -60.5(12) . . . . ?
O6 Cs2 O3 C5 57.6(13) 12_545 . . . ?
O1 Cs2 O3 C5 -122.0(11) 5 . . . ?
O2 Cs2 O3 C5 166.0(12) 8 . . . ?
O7 Cs2 O3 C5 146.3(11) . . . . ?
O5 Cs2 O3 C5 94.8(11) . . . . ?
O9 Cs2 O3 C5 19.0(12) . . . . ?
O8 Cs2 O3 Eu1 168.7(7) . . . . ?
O6 Cs2 O3 Eu1 -73.2(7) 12_545 . . . ?
O1 Cs2 O3 Eu1 107.2(5) 5 . . . ?
O2 Cs2 O3 Eu1 35.2(4) 8 . . . ?
O7 Cs2 O3 Eu1 15.5(5) . . . . ?
O5 Cs2 O3 Eu1 -36.0(4) . . . . ?
O9 Cs2 O3 Eu1 -111.8(6) . . . . ?
O3 C5 O4 Cs1 41(4) . . . 1_455 ?
C1 C5 O4 Cs1 -140(3) . . . 1_455 ?
O6 C9 O5 Eu1 179.4(15) . . . . ?
C7 C9 O5 Eu1 6(2) . . . . ?
O6 C9 O5 Cs2 61(2) . . . . ?
C7 C9 O5 Cs2 -112.5(14) . . . . ?
O2 Eu1 O5 C9 69.8(15) . . . . ?
O2 Eu1 O5 C9 -84.7(14) 8 . . . ?
O3 Eu1 O5 C9 -162.2(15) . . . . ?
O3 Eu1 O5 C9 130.0(14) 8 . . . ?
O5 Eu1 O5 C9 -4.6(13) 8 . . . ?
N1 Eu1 O5 C9 131.8(15) . . . . ?
N1 Eu1 O5 C9 -112.9(15) 8 . . . ?
N3 Eu1 O5 C9 -4.6(13) . . . . ?
O2 Eu1 O5 Cs2 -170.5(4) . . . . ?
O2 Eu1 O5 Cs2 35.0(4) 8 . . . ?
O3 Eu1 O5 Cs2 -42.5(4) . . . . ?
O3 Eu1 O5 Cs2 -110.3(8) 8 . . . ?
O5 Eu1 O5 Cs2 115.1(4) 8 . . . ?
N1 Eu1 O5 Cs2 -108.5(5) . . . . ?
N1 Eu1 O5 Cs2 6.8(8) 8 . . . ?
N3 Eu1 O5 Cs2 115.1(4) . . . . ?
O8 Cs2 O5 C9 -154.9(13) . . . . ?
O6 Cs2 O5 C9 -33.1(12) 12_545 . . . ?
O1 Cs2 O5 C9 49.4(14) 5 . . . ?
O2 Cs2 O5 C9 101.9(12) 8 . . . ?
O7 Cs2 O5 C9 45.4(11) . . . . ?
O3 Cs2 O5 C9 168.4(13) . . . . ?
O9 Cs2 O5 C9 -92.6(12) . . . . ?
O8 Cs2 O5 Eu1 72.9(9) . . . . ?
O6 Cs2 O5 Eu1 -165.3(4) 12_545 . . . ?
O1 Cs2 O5 Eu1 -82.8(8) 5 . . . ?
O2 Cs2 O5 Eu1 -30.3(4) 8 . . . ?
O7 Cs2 O5 Eu1 -86.8(5) . . . . ?
O3 Cs2 O5 Eu1 36.2(4) . . . . ?
O9 Cs2 O5 Eu1 135.2(6) . . . . ?
O5 C9 O6 Cs2 43(4) . . . 12_545 ?
C7 C9 O6 Cs2 -143.7(17) . . . 12_545 ?
O5 C9 O6 Cs1 -116.2(19) . . . . ?
C7 C9 O6 Cs1 57.5(19) . . . . ?
O4 Cs1 O6 C9 57.1(15) 12_655 . . . ?
O4 Cs1 O6 C9 -97.9(13) 1_655 . . . ?
O7 Cs1 O6 C9 179.7(13) 12_545 . . . ?
O7 Cs1 O6 C9 18.5(12) . . . . ?
O6 Cs1 O6 C9 106.8(14) 12_545 . . . ?
O8 Cs1 O6 C9 -49.4(15) 12_655 . . . ?
O8 Cs1 O6 C9 -126.0(15) 1_655 . . . ?
O4 Cs1 O6 Cs2 -112.0(6) 12_655 . . 12_545 ?
O4 Cs1 O6 Cs2 93.1(4) 1_655 . . 12_545 ?
O7 Cs1 O6 Cs2 10.7(4) 12_545 . . 12_545 ?
O7 Cs1 O6 Cs2 -150.5(5) . . . 12_545 ?
O6 Cs1 O6 Cs2 -62.2(3) 12_545 . . 12_545 ?
O8 Cs1 O6 Cs2 141.5(6) 12_655 . . 12_545 ?
O8 Cs1 O6 Cs2 64.9(13) 1_655 . . 12_545 ?
O4 Cs1 O7 Cs2 -97.5(5) 12_655 . . . ?
O4 Cs1 O7 Cs2 139.8(4) 1_655 . . . ?
O7 Cs1 O7 Cs2 25.2(3) 12_545 . . . ?
O6 Cs1 O7 Cs2 62.4(4) . . . . ?
O6 Cs1 O7 Cs2 -10.1(4) 12_545 . . . ?
O8 Cs1 O7 Cs2 -169.7(5) 12_655 . . . ?
O8 Cs1 O7 Cs2 -135.9(5) 1_655 . . . ?
O8 Cs2 O7 Cs1 123.1(12) . . . . ?
O6 Cs2 O7 Cs1 10.6(4) 12_545 . . . ?
O1 Cs2 O7 Cs1 93.9(4) 5 . . . ?
O2 Cs2 O7 Cs1 -152.4(6) 8 . . . ?
O5 Cs2 O7 Cs1 -88.0(5) . . . . ?
O3 Cs2 O7 Cs1 -131.7(4) . . . . ?
O9 Cs2 O7 Cs1 -33.3(8) . . . . ?
O6 Cs2 O8 Cs1 -133.4(8) 12_545 . . 1_455 ?
O1 Cs2 O8 Cs1 151.3(11) 5 . . 1_455 ?
O2 Cs2 O8 Cs1 56.0(11) 8 . . 1_455 ?
O7 Cs2 O8 Cs1 120.5(10) . . . 1_455 ?
O5 Cs2 O8 Cs1 -16.6(14) . . . 1_455 ?
O3 Cs2 O8 Cs1 12.5(9) . . . 1_455 ?
O9 Cs2 O8 Cs1 -78.6(10) . . . 1_455 ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         3.604
_refine_diff_density_min         -2.458
_refine_diff_density_rms         0.358