# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Klaus Muller-Buschbaum'
_publ_contact_author_address     
;
Institut fur Anorganische Chemie
Universitat zu Koln
Greinstrasse 6
K\"oln
D-50939
;

_publ_contact_author_email       KLAUS.MUELLER-BUSCHBAUM@UNI-KOELN.DE

_publ_section_title              
;
3-Dimensional Networks of Lanthanide 1,2,4-Triazolates:
3-infinite[Yb(Tz)3] and 3-infinite[Eu2(Tz)5(TzH)2], the First 4f Networks
with Complete Nitrogen Coordination
;
loop_
_publ_author_name
'Klaus Muller-Buschbaum'
'Yassin Mokaddem'

data_EuTz
_database_code_depnum_ccdc_archive 'CCDC 296983'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Pentakis-(1,2,4-triazolato)-bis-(1,2,4-triazole)-bis-europium(II/III)
;
_chemical_name_common            
;Pentakis-(1,2,4-triazolato)-bis-(1,2,4-triazole)-bis-
europium(II/III)
;
_chemical_melting_point          none
_chemical_formula_moiety         '[Eu2(C2H2N3)5(C2H2N2NH)2]'
_chemical_formula_sum            'C14 H16 Eu2 N21'
_chemical_formula_weight         782.38

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   20.124(4)
_cell_length_b                   20.109(4)
_cell_length_c                   44.699(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     18089(8)
_cell_formula_units_Z            32
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11872
_exptl_absorpt_coefficient_mu    5.552
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
High temperature melt synthesis
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '2 deg phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         N/A
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43598
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7754
_reflns_number_gt                6250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE SOFTWARE'
_computing_cell_refinement       'STOE SOFTWARE'
_computing_data_reduction        'STOE SOFTWARE'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    POVRAY
_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.
;

_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^)+(0.2000P)^2^+0.0000P] 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    mixed
_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   0.39(3)
_refine_ls_number_reflns         7754
_refine_ls_number_parameters     630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0921
_refine_ls_wR_factor_ref         0.2121
_refine_ls_wR_factor_gt          0.1897
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002

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
Eu1 Eu 0.28373(7) 0.46636(7) 0.17323(4) 0.0159(5) Uani 1 1 d U . .
Eu2 Eu 0.03368(14) 0.71603(13) 0.17329(7) 0.0273(7) Uani 1 1 d U . .
Eu3 Eu 0.0000 0.5000 0.29827(11) 0.028(3) Uani 1 2 d SU . .
Eu4 Eu 0.0000 0.5000 0.04809(18) 0.028(5) Uani 1 2 d SU . .
Eu5 Eu 0.5000 0.5000 0.04826(4) 0.0114(5) Uani 1 2 d SU . .
Eu6 Eu 0.5000 0.5000 0.29823(11) 0.012(3) Uani 1 2 d SU . .
N3 N 0.1263(11) 0.6261(11) 0.1729(12) 0.045(7) Uani 1 1 d GU . .
C2 C 0.1942(11) 0.6364(11) 0.1727(10) 0.037(7) Uani 1 1 d GU . .
N1 N 0.2250(10) 0.5751(9) 0.1728(8) 0.029(4) Uani 1 1 d GU . .
N2 N 0.1761(9) 0.5268(9) 0.1731(8) 0.031(4) Uani 1 1 d GU . .
C1 C 0.1152(11) 0.5584(10) 0.1732(9) 0.027(6) Uani 1 1 d GU . .
H1 H 0.0730 0.5372 0.1734 0.033 Uiso 1 1 calc R . .
C3 C 0.4375(13) 0.3866(13) 0.1726(8) 0.020(5) Uani 1 1 d U . .
H3 H 0.4580 0.4291 0.1719 0.012 Uiso 1 1 calc R . .
N4 N 0.3701(15) 0.3783(15) 0.1729(12) 0.019(5) Uani 1 1 d U . .
C4 C 0.3626(14) 0.3122(14) 0.1719(9) 0.024(5) Uani 1 1 d U . .
H4 H 0.3200 0.2921 0.1705 0.017 Uiso 1 1 calc R . .
N5 N 0.4751(13) 0.3255(14) 0.1733(9) 0.028(5) Uani 1 1 d U . .
C5 C 0.221(2) 0.329(2) 0.1210(11) 0.042(8) Uani 1 1 d U . .
H5 H 0.2194 0.2846 0.1285 0.038 Uiso 1 1 calc R . .
N6 N 0.4222(12) 0.2731(12) 0.1731(8) 0.034(5) Uani 1 1 d U . .
C6 C 0.228(3) 0.414(3) 0.0952(16) 0.059(11) Uani 1 1 d U . .
H6 H 0.2324 0.4387 0.0773 0.070 Uiso 1 1 calc R . .
N7 N 0.236(2) 0.442(2) 0.1217(9) 0.030(5) Uani 1 1 d U . .
C7 C 0.426(2) 0.526(2) 0.1249(10) 0.028(7) Uani 1 1 d U . .
H7 H 0.4676 0.5305 0.1347 0.033 Uiso 1 1 calc R . .
N8 N 0.2336(15) 0.3829(15) 0.1383(7) 0.032(4) Uani 1 1 d U . .
C8 C 0.340(2) 0.519(2) 0.0966(11) 0.038(8) Uani 1 1 d U . .
H8 H 0.3114 0.5253 0.0798 0.045 Uiso 1 1 calc R . .
N9 N 0.211(3) 0.343(3) 0.0945(16) 0.062(13) Uani 1 1 d U . .
C9 H 0.177(2) 0.346(3) 0.2057(12) 0.043(9) Uani 1 1 d U . .
N10 N 0.320(2) 0.504(2) 0.1232(10) 0.032(5) Uani 1 1 d U . .
C10 C 0.253(3) 0.377(3) 0.2369(16) 0.058(12) Uani 1 1 d U . .
H10 H 0.2803 0.4078 0.2471 0.069 Uiso 1 1 calc R . .
N11 N 0.3700(16) 0.5178(16) 0.1396(8) 0.033(5) Uani 1 1 d U . .
C11 C 0.411(2) 0.567(2) 0.2064(12) 0.033(8) Uani 1 1 d U . .
H11 H 0.4116 0.5975 0.1901 0.040 Uiso 1 1 calc R . .
N12 N 0.4198(14) 0.5277(15) 0.0964(7) 0.017(5) Uani 1 1 d U . .
C12 C 0.387(2) 0.487(2) 0.2372(11) 0.040(8) Uani 1 1 d U . .
H12 H 0.3636 0.4518 0.2467 0.048 Uiso 1 1 calc R . .
N13 N 0.2339(15) 0.3806(14) 0.2072(7) 0.026(4) Uani 1 1 d U . .
C13 C 0.169(9) 0.785(9) 0.122(5) 0.05(5) Uani 1 1 d U . .
H13 H 0.2100 0.8009 0.1294 0.061 Uiso 1 1 calc R . .
N14 N 0.178(2) 0.309(2) 0.2300(11) 0.035(8) Uani 1 1 d U . .
C14 C 0.098(6) 0.768(6) 0.095(3) 0.08(2) Uani 1 1 d U . .
H14 H 0.0746 0.7667 0.0764 0.091 Uiso 1 1 calc R . .
N15 N 0.2242(15) 0.3196(15) 0.2495(7) 0.022(5) Uani 1 1 d U . .
C15 C -0.039(4) 0.573(4) 0.1261(17) 0.054(13) Uani 1 1 d U . .
H15 H -0.0557 0.5322 0.1338 0.065 Uiso 1 1 calc R . .
N16 N 0.3679(13) 0.5150(13) 0.2086(6) 0.014(4) Uani 1 1 d U . .
C16 C -0.015(3) 0.661(3) 0.0937(13) 0.055(9) Uani 1 1 d U . .
H16 H -0.0191 0.6887 0.0767 0.066 Uiso 1 1 calc R . .
N17 N 0.449(2) 0.571(2) 0.2286(12) 0.051(9) Uani 1 1 d U . .
C17 C -0.075(3) 0.591(3) 0.2068(16) 0.062(13) Uani 1 1 d U . .
N18 N 0.443(2) 0.520(2) 0.2494(10) 0.050(7) Uani 1 1 d U . .
C18 C 0.003(3) 0.623(3) 0.2380(14) 0.061(11) Uani 1 1 d U . .
H18 H 0.0423 0.6455 0.2449 0.074 Uiso 1 1 calc R . .
N19 N 0.065(3) 0.756(3) 0.1219(14) 0.064(10) Uani 1 1 d U . .
C19 C 0.199(3) 0.820(3) 0.2315(15) 0.058(12) Uani 1 1 d U . .
H19 H 0.2236 0.8588 0.2364 0.069 Uiso 1 1 calc R . .
N20 N 0.118(3) 0.770(3) 0.1411(16) 0.063(11) Uani 1 1 d U . .
C20 C 0.146(4) 0.735(4) 0.2362(17) 0.069(15) Uani 1 1 d U . .
H20 H 0.1284 0.6963 0.2451 0.083 Uiso 1 1 calc R . .
N21 N 0.1600(18) 0.7786(18) 0.0947(9) 0.033(7) Uani 1 1 d U . .
N22 N 0.003(6) 0.676(7) 0.124(3) 0.08(2) Uani 1 1 d U . .
N23 N -0.021(4) 0.635(4) 0.1431(19) 0.069(12) Uani 1 1 d U . .
C23 C 0.392(3) 0.364(2) 0.0530(12) 0.042(9) Uani 1 1 d U . .
H23 H 0.3776 0.3840 0.0350 0.048 Uiso 1 1 calc R . .
N24 N -0.026(4) 0.589(4) 0.097(2) 0.072(16) Uani 1 1 d U . .
C24 C 0.3949(17) 0.3011(17) 0.0909(8) 0.029(6) Uani 1 1 d U . .
H24 H 0.3850 0.2673 0.1050 0.023 Uiso 1 1 calc R . .
N25 N -0.016(3) 0.634(3) 0.2083(16) 0.056(11) Uani 1 1 d U . .
C25 C 0.4037(19) 0.300(2) 0.2541(9) 0.036(7) Uani 1 1 d U . .
H25 H 0.3991 0.2701 0.2379 0.031 Uiso 1 1 calc R . .
N26 N -0.078(3) 0.553(3) 0.2301(14) 0.049(11) Uani 1 1 d U . .
C26 C 0.386(2) 0.360(2) 0.2935(11) 0.031(8) Uani 1 1 d U . .
H26 H 0.3675 0.3745 0.3118 0.037 Uiso 1 1 calc R . .
N27 N -0.026(3) 0.587(3) 0.2557(14) 0.059(11) Uani 1 1 d U . .
C27 C 0.4501(17) 0.6615(16) 0.3423(8) 0.076(12) Uani 1 1 d GU . .
N40 N 0.4492(17) 0.6199(16) 0.3168(8) 0.082(14) Uani 1 1 d GU . .
C28 C 0.3862(15) 0.6261(14) 0.3030(7) 0.06(3) Uani 1 1 d GU . .
N42 N 0.3480(15) 0.6716(14) 0.3201(7) 0.06(3) Uani 1 1 d GU . .
N41 N 0.3875(16) 0.6934(15) 0.3444(7) 0.091(19) Uani 1 1 d GU . .
N28 N 0.1193(16) 0.7635(15) 0.2063(7) 0.058(11) Uani 1 1 d GU . .
N29 N 0.1665(18) 0.8138(14) 0.2082(7) 0.066(14) Uani 1 1 d GU . .
N30 N 0.1955(14) 0.7680(14) 0.2483(6) 0.062(11) Uani 1 1 d GU . .
N33 N 0.1304(19) 0.3095(19) 0.0248(9) 0.062(18) Uani 1 1 d GU . .
C22 C 0.1182(17) 0.3613(17) 0.0443(8) 0.098(18) Uani 1 1 d GU . .
N31 N 0.0643(17) 0.3963(18) 0.0336(8) 0.14(3) Uani 1 1 d GU . .
N32 N 0.0431(19) 0.3662(19) 0.0076(9) 0.126(19) Uani 1 1 d GU . .
C21 C 0.084(2) 0.313(2) 0.0021(9) 0.088(15) Uani 1 1 d GU . .
H21 H 0.0807 0.2829 -0.0143 0.105 Uiso 1 1 calc R . .
N34 N 0.358(2) 0.316(2) 0.0670(12) 0.063(9) Uani 1 1 d U . .
N35 N 0.4489(17) 0.3799(17) 0.0662(8) 0.020(6) Uani 1 1 d U . .
N36 N 0.4523(16) 0.3439(16) 0.0920(8) 0.021(6) Uani 1 1 d U . .
N37 N 0.431(2) 0.393(2) 0.2782(11) 0.047(8) Uani 1 1 d U . .
N38 N 0.446(3) 0.352(3) 0.2555(14) 0.055(12) Uani 1 1 d U . .
N39 N 0.3698(16) 0.2994(16) 0.2792(8) 0.024(6) Uani 1 1 d U . .

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 0.0104(7) 0.0285(7) 0.0169(9) 0.0001(7) 0.0004(7) -0.0048(5)
Eu2 0.0299(14) 0.0247(14) 0.0274(12) 0.0007(12) 0.0011(12) 0.0061(12)
Eu3 0.022(5) 0.020(5) 0.0221(18) 0.000 0.000 0.010(5)
Eu4 0.020(12) 0.021(13) 0.033(4) 0.000 0.000 0.010(10)
Eu5 0.0120(8) 0.0113(8) 0.0140(10) 0.000 0.000 -0.0003(7)
Eu6 0.027(5) 0.025(5) 0.0128(17) 0.000 0.000 -0.009(5)
N3 0.042(11) 0.042(11) 0.05(2) -0.008(16) 0.003(17) 0.013(10)
C2 0.031(11) 0.036(9) 0.04(2) 0.00(2) -0.01(2) 0.023(8)
N1 0.050(8) 0.045(7) 0.047(13) 0.009(10) -0.003(11) 0.011(6)
N2 0.036(7) 0.046(9) 0.012(13) 0.002(11) -0.005(10) 0.011(6)
C1 0.036(9) 0.029(10) 0.022(18) 0.00(2) -0.01(2) 0.021(8)
C3 0.022(8) 0.023(9) 0.027(13) 0.009(14) 0.001(11) -0.003(7)
N4 0.016(8) 0.015(8) 0.030(16) -0.002(10) 0.009(10) -0.001(8)
C4 0.025(9) 0.022(8) 0.035(14) 0.004(15) 0.000(15) -0.003(7)
N5 0.021(9) 0.021(12) 0.032(14) 0.012(15) 0.002(15) 0.012(8)
C5 0.05(2) 0.030(13) 0.056(18) -0.017(10) 0.001(12) -0.012(17)
N6 0.042(11) 0.019(8) 0.025(13) 0.002(13) -0.002(13) 0.011(7)
C6 0.09(3) 0.06(2) 0.028(12) -0.008(11) 0.00(2) -0.02(3)
N7 0.039(14) 0.026(11) 0.024(9) -0.003(8) -0.002(10) -0.008(11)
C7 0.028(12) 0.037(19) 0.020(11) -0.007(15) 0.013(8) 0.001(15)
N8 0.028(11) 0.041(9) 0.027(9) -0.001(7) -0.013(9) -0.006(8)
C8 0.020(11) 0.06(2) 0.035(11) 0.016(16) 0.016(9) -0.014(17)
N9 0.05(4) 0.09(2) 0.052(17) -0.032(17) 0.01(3) -0.06(3)
C9 0.03(2) 0.06(2) 0.05(2) 0.024(17) -0.015(16) -0.016(16)
N10 0.035(11) 0.033(13) 0.031(9) 0.005(10) 0.013(7) -0.007(10)
C10 0.05(3) 0.09(3) 0.040(18) 0.02(2) -0.01(2) -0.05(2)
N11 0.033(9) 0.039(13) 0.029(9) -0.006(10) 0.018(7) -0.009(8)
C11 0.04(2) 0.02(2) 0.04(2) -0.004(14) 0.002(14) -0.016(13)
N12 0.023(11) 0.016(12) 0.014(10) -0.004(10) 0.007(8) -0.014(11)
C12 0.06(2) 0.03(2) 0.031(19) -0.001(15) -0.001(14) -0.019(15)
N13 0.032(11) 0.020(10) 0.027(8) 0.014(8) -0.003(8) -0.007(8)
C13 0.05(3) 0.041(3) 0.06(2) -0.023(2) 0.03(3) -0.04(10)
N14 0.03(2) 0.06(2) 0.02(2) 0.009(15) 0.001(14) -0.027(14)
C14 0.06(3) 0.11(7) 0.055(17) -0.03(5) 0.03(2) 0.03(6)
N15 0.021(14) 0.036(13) 0.016(13) 0.009(10) -0.001(10) -0.005(11)
C15 0.05(4) 0.07(3) 0.05(2) 0.013(14) -0.03(3) 0.02(3)
N16 0.032(9) 0.017(11) 0.026(8) -0.007(8) 0.007(7) -0.007(7)
C16 0.02(3) 0.111(17) 0.025(13) 0.027(13) -0.01(2) 0.02(2)
N17 0.03(2) 0.06(2) 0.07(2) -0.006(15) -0.008(15) -0.024(16)
C17 0.03(3) 0.10(4) 0.05(3) 0.02(2) -0.01(2) 0.03(2)
N18 0.029(19) 0.063(18) 0.062(16) 0.007(11) -0.007(13) -0.004(16)
C18 0.06(3) 0.11(3) 0.02(2) -0.010(18) 0.007(19) 0.007(19)
N19 0.07(2) 0.08(2) 0.045(14) -0.001(18) 0.022(14) 0.034(19)
C19 0.08(3) 0.07(3) 0.02(3) -0.02(2) 0.02(2) 0.01(2)
N20 0.08(2) 0.06(2) 0.046(15) -0.01(2) 0.019(15) 0.03(2)
C20 0.07(4) 0.07(4) 0.06(4) -0.02(3) -0.01(3) 0.01(3)
N21 0.043(16) 0.032(17) 0.026(16) 0.003(15) 0.005(13) 0.026(14)
N22 0.06(5) 0.11(3) 0.061(12) 0.02(2) -0.04(3) 0.00(3)
N23 0.08(3) 0.08(3) 0.040(14) 0.012(17) -0.02(3) 0.02(2)
C23 0.05(2) 0.04(2) 0.05(2) -0.004(17) -0.010(16) -0.036(14)
N24 0.12(5) 0.04(2) 0.046(19) 0.004(16) -0.03(3) -0.03(3)
C24 0.026(15) 0.035(15) 0.031(16) 0.008(11) 0.005(11) -0.005(11)
N25 0.06(2) 0.07(3) 0.037(15) 0.003(19) -0.002(18) 0.027(18)
C25 0.040(17) 0.045(15) 0.021(16) -0.007(12) -0.006(13) 0.009(13)
N26 0.07(3) 0.05(3) 0.03(3) -0.005(17) -0.002(18) 0.029(18)
C26 0.051(19) 0.027(18) 0.02(2) -0.001(14) -0.009(15) -0.017(12)
N27 0.04(3) 0.10(3) 0.04(2) 0.013(16) -0.006(16) 0.03(2)
C27 0.08(3) 0.12(3) 0.03(3) 0.025(19) 0.00(2) -0.04(2)
N40 0.12(3) 0.08(2) 0.05(3) 0.03(2) -0.03(3) -0.01(2)
C28 0.05(6) 0.08(8) 0.07(8) 0.02(6) -0.05(5) -0.02(5)
N42 0.07(4) 0.06(7) 0.08(7) 0.00(5) -0.01(4) -0.05(5)
N41 0.06(4) 0.11(5) 0.10(5) 0.04(3) -0.04(3) -0.08(3)
N28 0.05(3) 0.09(2) 0.054(17) -0.030(17) 0.025(17) 0.028(17)
N29 0.07(4) 0.08(4) 0.04(3) -0.03(2) 0.02(2) 0.02(2)
N30 0.06(3) 0.05(3) 0.08(3) -0.003(19) -0.004(19) 0.02(2)
N33 0.03(4) 0.06(4) 0.07(5) -0.02(3) -0.02(3) -0.02(3)
C22 0.08(5) 0.13(4) 0.08(5) -0.01(3) 0.01(4) -0.07(3)
N31 0.14(6) 0.12(6) 0.15(7) -0.02(4) -0.02(4) -0.05(4)
N32 0.11(5) 0.15(5) 0.13(5) -0.01(3) -0.02(3) -0.02(3)
C21 0.07(4) 0.11(4) 0.08(4) 0.01(3) -0.04(3) -0.03(3)
N34 0.06(2) 0.07(2) 0.04(2) -0.004(17) -0.002(15) -0.044(15)
N35 0.034(13) 0.016(12) 0.017(15) 0.005(10) -0.010(12) -0.011(11)
N36 0.023(14) 0.020(14) 0.021(15) 0.008(10) -0.004(11) -0.009(11)
N37 0.04(2) 0.066(15) 0.03(2) -0.002(11) -0.006(16) -0.027(13)
N38 0.02(3) 0.06(3) 0.09(3) -0.013(18) 0.02(2) 0.009(19)
N39 0.030(15) 0.025(13) 0.023(16) -0.009(12) -0.002(11) 0.002(11)

_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 N10 2.47(4) . ?
Eu1 N2 2.483(18) . ?
Eu1 N1 2.485(18) . ?
Eu1 N4 2.48(3) . ?
Eu1 N8 2.50(3) . ?
Eu1 N11 2.52(3) . ?
Eu1 N13 2.51(3) . ?
Eu1 N16 2.51(3) . ?
Eu1 N7 2.55(4) . ?
Eu2 N22 2.44(13) . ?
Eu2 N23 2.38(8) . ?
Eu2 N20 2.48(7) . ?
Eu2 N28 2.46(3) . ?
Eu2 N25 2.48(7) . ?
Eu2 N5 2.50(3) 13_455 ?
Eu2 N6 2.52(3) 13_455 ?
Eu2 N19 2.51(6) . ?
Eu2 N3 2.60(2) . ?
Eu3 N27 2.64(6) 2_565 ?
Eu3 N27 2.64(6) . ?
Eu3 N34 2.67(5) 16_455 ?
Eu3 N34 2.67(5) 3 ?
Eu3 N9 2.89(7) 3 ?
Eu3 N9 2.89(7) 16_455 ?
Eu3 N33 2.89(6) 16_455 ?
Eu3 N33 2.89(4) 3 ?
Eu4 N30 2.51(4) 12_464 ?
Eu4 N30 2.51(4) 7_544 ?
Eu4 N31 2.54(4) . ?
Eu4 N31 2.54(4) 2_565 ?
Eu4 N42 2.71(4) 7_544 ?
Eu4 N42 2.71(3) 12_464 ?
Eu4 N24 2.87(9) . ?
Eu4 N24 2.87(9) 2_565 ?
Eu5 N15 2.64(3) 8_554 ?
Eu5 N15 2.64(3) 11_554 ?
Eu5 N12 2.75(3) . ?
Eu5 N12 2.75(3) 2_665 ?
Eu5 N35 2.74(4) . ?
Eu5 N35 2.74(4) 2_665 ?
Eu5 N39 2.74(3) 11_554 ?
Eu5 N39 2.74(3) 8_554 ?
Eu6 N18 2.49(5) 2_665 ?
Eu6 N18 2.49(5) . ?
Eu6 N37 2.71(5) . ?
Eu6 N37 2.71(5) 2_665 ?
Eu6 N40 2.75(3) . ?
Eu6 N40 2.75(4) 2_665 ?
Eu6 N21 2.82(4) 15_545 ?
Eu6 N21 2.82(4) 4_565 ?
N3 C2 1.381(18) . ?
N3 C1 1.381(18) . ?
C2 N1 1.381(18) . ?
N1 N2 1.381(18) . ?
N2 C1 1.381(18) . ?
C3 N4 1.37(4) . ?
C3 N5 1.44(4) . ?
N4 C4 1.34(4) . ?
C4 N6 1.43(4) . ?
N5 N6 1.50(3) . ?
N5 Eu2 2.50(3) 13_545 ?
C5 N9 1.23(9) . ?
C5 N8 1.36(6) . ?
C5 C6 2.07(8) . ?
N6 Eu2 2.52(3) 13_545 ?
C6 N7 1.32(8) . ?
C6 N9 1.46(9) . ?
N7 N8 1.40(5) . ?
C7 N11 1.31(5) . ?
C7 N12 1.28(6) . ?
C8 N10 1.29(7) . ?
C8 N12 1.62(5) . ?
N9 Eu3 2.89(7) 7_544 ?
N14 N15 1.29(6) . ?
C9 N14 1.31(7) . ?
N10 N11 1.28(5) . ?
C10 N13 1.38(8) . ?
C10 N15 1.40(8) . ?
C11 N17 1.26(7) . ?
C11 N16 1.36(6) . ?
C12 N18 1.43(6) . ?
C12 N16 1.44(6) . ?
N13 C9 1.34(6) . ?
C13 N20 1.36(19) . ?
C13 N21 1.2(2) . ?
C14 N21 1.26(12) . ?
C14 N19 1.41(13) . ?
N15 Eu5 2.64(3) 15_545 ?
C15 N24 1.36(11) . ?
C15 N23 1.51(10) . ?
C16 N24 1.47(10) . ?
C16 N22 1.42(14) . ?
N17 N18 1.39(7) . ?
C17 N26 1.29(9) . ?
N26 N27 1.70(9) . ?
C18 N27 1.23(8) . ?
C18 N25 1.40(9) . ?
N19 N20 1.40(9) . ?
C19 N29 1.23(7) . ?
C19 N30 1.29(7) . ?
C19 C20 2.02(10) . ?
C20 N30 1.31(8) . ?
C20 N28 1.55(8) . ?
N21 Eu6 2.82(4) 11_554 ?
N22 N23 1.29(14) . ?
C23 N35 1.32(6) . ?
C23 N34 1.34(7) . ?
C24 N34 1.34(6) . ?
C24 N36 1.44(5) . ?
N25 C17 1.48(9) . ?
C25 N39 1.31(5) . ?
C25 N38 1.34(7) . ?
C26 N37 1.31(6) . ?
C26 N39 1.41(6) . ?
C27 N40 1.415(4) . ?
C27 N41 1.415(4) . ?
N40 C28 1.416(4) . ?
C28 N42 1.416(4) . ?
N42 N41 1.415(4) . ?
N42 Eu4 2.71(3) 3 ?
N28 N29 1.388(4) . ?
N30 Eu4 2.51(3) 3 ?
N33 C21 1.379(4) . ?
N33 C22 1.379(4) . ?
N33 Eu3 2.89(4) 7_544 ?
C22 N31 1.379(4) . ?
N31 N32 1.378(4) . ?
N32 C21 1.379(4) . ?
N34 Eu3 2.67(5) 7_544 ?
N35 N36 1.37(5) . ?
N37 N38 1.34(7) . ?
N39 Eu5 2.74(3) 15_545 ?

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
N10 Eu1 N2 96.1(13) . . ?
N10 Eu1 N1 82.3(12) . . ?
N2 Eu1 N1 32.3(5) . . ?
N10 Eu1 N4 90.3(15) . . ?
N2 Eu1 N4 163.8(7) . . ?
N1 Eu1 N4 163.9(7) . . ?
N10 Eu1 N8 75.9(12) . . ?
N2 Eu1 N8 88.6(9) . . ?
N1 Eu1 N8 113.2(9) . . ?
N4 Eu1 N8 78.5(12) . . ?
N10 Eu1 N11 29.8(13) . . ?
N2 Eu1 N11 113.5(10) . . ?
N1 Eu1 N11 87.8(9) . . ?
N4 Eu1 N11 78.8(12) . . ?
N8 Eu1 N11 100.5(11) . . ?
N10 Eu1 N13 151.0(12) . . ?
N2 Eu1 N13 89.4(9) . . ?
N1 Eu1 N13 114.8(9) . . ?
N4 Eu1 N13 78.0(12) . . ?
N8 Eu1 N13 75.8(8) . . ?
N11 Eu1 N13 156.9(10) . . ?
N10 Eu1 N16 104.7(12) . . ?
N2 Eu1 N16 113.5(9) . . ?
N1 Eu1 N16 89.0(9) . . ?
N4 Eu1 N16 79.0(11) . . ?
N8 Eu1 N16 157.4(9) . . ?
N11 Eu1 N16 75.5(9) . . ?
N13 Eu1 N16 99.0(10) . . ?
N10 Eu1 N7 49.4(13) . . ?
N2 Eu1 N7 76.2(12) . . ?
N1 Eu1 N7 89.0(12) . . ?
N4 Eu1 N7 97.1(15) . . ?
N8 Eu1 N7 32.3(12) . . ?
N11 Eu1 N7 78.5(12) . . ?
N13 Eu1 N7 105.3(12) . . ?
N16 Eu1 N7 154.0(11) . . ?
N22 Eu2 N23 31(3) . . ?
N22 Eu2 N20 78(3) . . ?
N23 Eu2 N20 107(3) . . ?
N22 Eu2 N28 148(3) . . ?
N23 Eu2 N28 158(2) . . ?
N20 Eu2 N28 72.4(17) . . ?
N22 Eu2 N25 105(3) . . ?
N23 Eu2 N25 74(2) . . ?
N20 Eu2 N25 159(2) . . ?
N28 Eu2 N25 99.3(18) . . ?
N22 Eu2 N5 100(3) . 13_455 ?
N23 Eu2 N5 113(2) . 13_455 ?
N20 Eu2 N5 86.6(18) . 13_455 ?
N28 Eu2 N5 89.3(9) . 13_455 ?
N25 Eu2 N5 113.1(17) . 13_455 ?
N22 Eu2 N6 86(3) . 13_455 ?
N23 Eu2 N6 84(2) . 13_455 ?
N20 Eu2 N6 114.3(17) . 13_455 ?
N28 Eu2 N6 116.6(9) . 13_455 ?
N25 Eu2 N6 86.8(16) . 13_455 ?
N5 Eu2 N6 34.7(8) 13_455 13_455 ?
N22 Eu2 N19 49(3) . . ?
N23 Eu2 N19 80(3) . . ?
N20 Eu2 N19 33(2) . . ?
N28 Eu2 N19 104.3(17) . . ?
N25 Eu2 N19 153(2) . . ?
N5 Eu2 N19 80.5(17) 13_455 . ?
N6 Eu2 N19 94.2(16) 13_455 . ?
N22 Eu2 N3 87(3) . . ?
N23 Eu2 N3 81(2) . . ?
N20 Eu2 N3 78.8(18) . . ?
N28 Eu2 N3 76.8(10) . . ?
N25 Eu2 N3 80.4(17) . . ?
N5 Eu2 N3 162.3(8) 13_455 . ?
N6 Eu2 N3 163.0(7) 13_455 . ?
N19 Eu2 N3 92.2(18) . . ?
N27 Eu3 N27 88(3) 2_565 . ?
N27 Eu3 N34 74.7(17) 2_565 16_455 ?
N27 Eu3 N34 135.7(17) . 16_455 ?
N27 Eu3 N34 135.7(17) 2_565 3 ?
N27 Eu3 N34 74.7(17) . 3 ?
N34 Eu3 N34 143(2) 16_455 3 ?
N27 Eu3 N9 152.9(16) 2_565 3 ?
N27 Eu3 N9 98.0(17) . 3 ?
N34 Eu3 N9 82.9(17) 16_455 3 ?
N34 Eu3 N9 71.1(17) 3 3 ?
N27 Eu3 N9 98.0(17) 2_565 16_455 ?
N27 Eu3 N9 152.9(16) . 16_455 ?
N34 Eu3 N9 71.1(17) 16_455 16_455 ?
N34 Eu3 N9 82.9(17) 3 16_455 ?
N9 Eu3 N9 89(3) 3 16_455 ?
N27 Eu3 N33 68.2(15) 2_565 16_455 ?
N27 Eu3 N33 81.2(16) . 16_455 ?
N34 Eu3 N33 125.8(15) 16_455 16_455 ?
N34 Eu3 N33 69.1(14) 3 16_455 ?
N9 Eu3 N33 138.8(15) 3 16_455 ?
N9 Eu3 N33 76.5(16) 16_455 16_455 ?
N27 Eu3 N33 81.2(14) 2_565 3 ?
N27 Eu3 N33 68.2(14) . 3 ?
N34 Eu3 N33 69.1(12) 16_455 3 ?
N34 Eu3 N33 125.8(12) 3 3 ?
N9 Eu3 N33 76.5(15) 3 3 ?
N9 Eu3 N33 138.8(14) 16_455 3 ?
N33 Eu3 N33 137.3(12) 16_455 3 ?
N30 Eu4 N30 54.9(19) 12_464 7_544 ?
N30 Eu4 N31 83.0(12) 12_464 . ?
N30 Eu4 N31 70.7(7) 7_544 . ?
N30 Eu4 N31 70.7(10) 12_464 2_565 ?
N30 Eu4 N31 83.0(11) 7_544 2_565 ?
N31 Eu4 N31 150.5(17) . 2_565 ?
N30 Eu4 N42 85.4(6) 12_464 7_544 ?
N30 Eu4 N42 136.4(16) 7_544 7_544 ?
N31 Eu4 N42 89.2(14) . 7_544 ?
N31 Eu4 N42 101.5(18) 2_565 7_544 ?
N30 Eu4 N42 136.4(15) 12_464 12_464 ?
N30 Eu4 N42 85.4(6) 7_544 12_464 ?
N31 Eu4 N42 101.5(13) . 12_464 ?
N31 Eu4 N42 89.2(17) 2_565 12_464 ?
N42 Eu4 N42 137.5(14) 7_544 12_464 ?
N30 Eu4 N24 133(2) 12_464 . ?
N30 Eu4 N24 132(2) 7_544 . ?
N31 Eu4 N24 142.8(19) . . ?
N31 Eu4 N24 66(2) 2_565 . ?
N42 Eu4 N24 87.3(19) 7_544 . ?
N42 Eu4 N24 59.6(18) 12_464 . ?
N30 Eu4 N24 132(2) 12_464 2_565 ?
N30 Eu4 N24 133.4(19) 7_544 2_565 ?
N31 Eu4 N24 65.9(19) . 2_565 ?
N31 Eu4 N24 142.8(19) 2_565 2_565 ?
N42 Eu4 N24 59.6(18) 7_544 2_565 ?
N42 Eu4 N24 87.3(19) 12_464 2_565 ?
N24 Eu4 N24 81(3) . 2_565 ?
N15 Eu5 N15 68.8(13) 8_554 11_554 ?
N15 Eu5 N12 129.7(9) 8_554 . ?
N15 Eu5 N12 130.8(9) 11_554 . ?
N15 Eu5 N12 130.8(9) 8_554 2_665 ?
N15 Eu5 N12 129.7(9) 11_554 2_665 ?
N12 Eu5 N12 76.9(13) . 2_665 ?
N15 Eu5 N35 72.6(10) 8_554 . ?
N15 Eu5 N35 141.3(10) 11_554 . ?
N12 Eu5 N35 74.3(10) . . ?
N12 Eu5 N35 79.2(10) 2_665 . ?
N15 Eu5 N35 141.3(10) 8_554 2_665 ?
N15 Eu5 N35 72.6(10) 11_554 2_665 ?
N12 Eu5 N35 79.2(10) . 2_665 ?
N12 Eu5 N35 74.3(10) 2_665 2_665 ?
N35 Eu5 N35 146.0(15) . 2_665 ?
N15 Eu5 N39 76.3(10) 8_554 11_554 ?
N15 Eu5 N39 74.0(10) 11_554 11_554 ?
N12 Eu5 N39 69.7(10) . 11_554 ?
N12 Eu5 N39 146.4(10) 2_665 11_554 ?
N35 Eu5 N39 94.6(10) . 11_554 ?
N35 Eu5 N39 95.8(10) 2_665 11_554 ?
N15 Eu5 N39 74.0(10) 8_554 8_554 ?
N15 Eu5 N39 76.3(10) 11_554 8_554 ?
N12 Eu5 N39 146.4(10) . 8_554 ?
N12 Eu5 N39 69.7(10) 2_665 8_554 ?
N35 Eu5 N39 95.8(10) . 8_554 ?
N35 Eu5 N39 94.6(10) 2_665 8_554 ?
N39 Eu5 N39 143.9(15) 11_554 8_554 ?
N18 Eu6 N18 58(2) 2_665 . ?
N18 Eu6 N37 79.6(14) 2_665 . ?
N18 Eu6 N37 66.5(14) . . ?
N18 Eu6 N37 66.5(14) 2_665 2_665 ?
N18 Eu6 N37 79.6(14) . 2_665 ?
N37 Eu6 N37 141(2) . 2_665 ?
N18 Eu6 N40 125.1(12) 2_665 . ?
N18 Eu6 N40 87.4(12) . . ?
N37 Eu6 N40 127.1(12) . . ?
N37 Eu6 N40 66.2(12) 2_665 . ?
N18 Eu6 N40 87.4(13) 2_665 2_665 ?
N18 Eu6 N40 125.1(17) . 2_665 ?
N37 Eu6 N40 66.2(17) . 2_665 ?
N37 Eu6 N40 127.1(15) 2_665 2_665 ?
N40 Eu6 N40 144.8(18) . 2_665 ?
N18 Eu6 N21 112.6(13) 2_665 15_545 ?
N18 Eu6 N21 155.1(12) . 15_545 ?
N37 Eu6 N21 137.4(13) . 15_545 ?
N37 Eu6 N21 75.6(13) 2_665 15_545 ?
N40 Eu6 N21 80.6(10) . 15_545 ?
N40 Eu6 N21 73.6(17) 2_665 15_545 ?
N18 Eu6 N21 155.1(12) 2_665 4_565 ?
N18 Eu6 N21 112.6(13) . 4_565 ?
N37 Eu6 N21 75.6(13) . 4_565 ?
N37 Eu6 N21 137.4(13) 2_665 4_565 ?
N40 Eu6 N21 73.6(11) . 4_565 ?
N40 Eu6 N21 80.6(11) 2_665 4_565 ?
N21 Eu6 N21 84.9(15) 15_545 4_565 ?
C2 N3 C1 108.0 . . ?
C2 N3 Eu2 127.3(11) . . ?
C1 N3 Eu2 124.7(11) . . ?
N3 C2 N1 108.0 . . ?
N2 N1 C2 108.0 . . ?
N2 N1 Eu1 73.8(10) . . ?
C2 N1 Eu1 178.2(11) . . ?
N1 N2 C1 108.0 . . ?
N1 N2 Eu1 73.9(10) . . ?
C1 N2 Eu1 178.0(11) . . ?
N2 C1 N3 108.0 . . ?
N4 C3 N5 115(2) . . ?
C4 N4 C3 103(3) . . ?
C4 N4 Eu1 129(2) . . ?
C3 N4 Eu1 128(2) . . ?
N4 C4 N6 117(3) . . ?
C3 N5 N6 103(2) . . ?
C3 N5 Eu2 176(2) . 13_545 ?
N6 N5 Eu2 73.5(15) . 13_545 ?
N9 C5 N8 113(5) . . ?
N9 C5 C6 44(4) . . ?
N8 C5 C6 69(3) . . ?
C4 N6 N5 102(2) . . ?
C4 N6 Eu2 174(2) . 13_545 ?
N5 N6 Eu2 71.8(14) . 13_545 ?
N7 C6 N9 118(6) . . ?
N7 C6 C5 82(4) . . ?
N9 C6 C5 36(3) . . ?
C6 N7 N8 96(4) . . ?
C6 N7 Eu1 160(4) . . ?
N8 N7 Eu1 72(2) . . ?
N11 C7 N12 115(4) . . ?
C5 N8 N7 112(3) . . ?
C5 N8 Eu1 165(3) . . ?
N7 N8 Eu1 75(2) . . ?
N10 C8 N12 110(4) . . ?
C5 N9 C6 100(6) . . ?
C5 N9 Eu3 120(5) . 7_544 ?
C6 N9 Eu3 126(5) . 7_544 ?
N15 C9 N14 118(5) . . ?
N11 N10 C8 103(4) . . ?
N11 N10 Eu1 77(2) . . ?
C8 N10 Eu1 177(4) . . ?
N13 C10 N15 109(5) . . ?
C7 N11 N10 115(4) . . ?
C7 N11 Eu1 160(3) . . ?
N10 N11 Eu1 73(2) . . ?
N17 C11 N16 112(5) . . ?
C7 N12 C8 95(3) . . ?
C7 N12 Eu5 136(3) . . ?
C8 N12 Eu5 125(2) . . ?
N18 C12 N16 112(4) . . ?
N14 N13 C10 104(4) . . ?
N14 N13 Eu1 132(3) . . ?
C10 N13 Eu1 121(3) . . ?
N20 C13 N21 119(10) . . ?
N13 N14 C9 104(4) . . ?
N21 C14 N19 120(10) . . ?
C9 N15 C10 99(4) . . ?
C9 N15 Eu5 128(3) . 15_545 ?
C10 N15 Eu5 133(3) . 15_545 ?
N24 C15 N23 104(7) . . ?
C11 N16 C12 101(3) . . ?
C11 N16 Eu1 133(3) . . ?
C12 N16 Eu1 126(2) . . ?
N24 C16 N22 99(7) . . ?
C11 N17 N18 115(5) . . ?
N26 C17 N27 106(5) . . ?
N17 N18 C12 99(4) . . ?
N17 N18 Eu6 131(3) . . ?
C12 N18 Eu6 129(3) . . ?
N27 C18 N25 125(6) . . ?
C14 N19 N20 98(7) . . ?
C14 N19 Eu2 164(6) . . ?
N20 N19 Eu2 72(4) . . ?
N29 C19 N30 112(6) . . ?
N29 C19 C20 74(4) . . ?
N30 C19 C20 39(3) . . ?
C13 N20 N19 103(10) . . ?
C13 N20 Eu2 167(9) . . ?
N19 N20 Eu2 75(4) . . ?
N30 C20 N28 116(6) . . ?
N30 C20 C19 39(3) . . ?
N28 C20 C19 78(4) . . ?
C14 N21 C13 99(10) . . ?
C14 N21 Eu6 127(6) . 11_554 ?
C13 N21 Eu6 131(9) . 11_554 ?
N23 N22 C16 114(10) . . ?
N23 N22 Eu2 72(7) . . ?
C16 N22 Eu2 173(9) . . ?
N22 N23 C15 106(9) . . ?
N22 N23 Eu2 77(7) . . ?
C15 N23 Eu2 165(6) . . ?
N35 C23 N34 115(5) . . ?
C15 N24 C16 111(7) . . ?
C15 N24 Eu4 128(6) . . ?
C16 N24 Eu4 120(5) . . ?
N34 C24 N36 110(3) . . ?
C18 N25 N26 100(6) . . ?
C18 N25 Eu2 126(5) . . ?
N26 N25 Eu2 134(5) . . ?
N39 C25 N38 107(4) . . ?
C17 N26 N25 111(6) . . ?
N37 C26 N39 111(4) . . ?
C18 N27 C17 96(5) . . ?
C18 N27 Eu3 140(5) . . ?
C17 N27 Eu3 110(3) . . ?
N40 C27 N41 108.0 . . ?
C27 N40 C28 108.0 . . ?
C27 N40 Eu6 139.3(7) . . ?
C28 N40 Eu6 106.2(7) . . ?
N42 C28 N40 108.0 . . ?
N41 N42 C28 108.0 . . ?
N41 N42 Eu4 120.4(6) . 3 ?
C28 N42 Eu4 125.1(6) . 3 ?
N42 N41 C27 108.0 . . ?
N29 N28 C20 89(3) . . ?
N29 N28 Eu2 142.8(10) . . ?
C20 N28 Eu2 128(3) . . ?
C19 N29 N28 119(4) . . ?
C20 N30 C19 102(5) . . ?
C20 N30 Eu4 129(4) . 3 ?
C19 N30 Eu4 128(3) . 3 ?
C21 N33 C22 108.0 . . ?
C21 N33 Eu3 148.3(8) . 7_544 ?
C22 N33 Eu3 103.4(8) . 7_544 ?
N31 C22 N33 108.0 . . ?
N32 N31 C22 108.0 . . ?
N32 N31 Eu4 114.7(8) . . ?
C22 N31 Eu4 137.2(8) . . ?
N31 N32 C21 108.0 . . ?
N32 C21 N33 108.0 . . ?
C24 N34 C23 104(4) . . ?
C24 N34 Eu3 127(3) . 7_544 ?
C23 N34 Eu3 129(4) . 7_544 ?
C23 N35 N36 107(4) . . ?
C23 N35 Eu5 114(3) . . ?
N36 N35 Eu5 134(3) . . ?
N35 N36 C24 104(3) . . ?
N38 N37 C26 104(5) . . ?
N38 N37 Eu6 128(4) . . ?
C26 N37 Eu6 126(4) . . ?
N37 N38 C25 112(5) . . ?
C25 N39 C26 105(3) . . ?
C25 N39 Eu5 137(3) . 15_545 ?
C26 N39 Eu5 112(3) . 15_545 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.058


# Attachment 'YbTz.CIF'

data_YbTz
_database_code_depnum_ccdc_archive 'CCDC 296984'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Tris-(1,2,4-triazolato)-ytterbium(III)
;
_chemical_name_common            Tris-(1,2,4-triazolato)-ytterbium(iii)
_chemical_melting_point          none
_chemical_formula_moiety         '[Yb(C2H2N3)3]'
_chemical_formula_sum            'C6 H6 N9 Yb'
_chemical_formula_weight         377.24

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Pm-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'

_cell_length_a                   6.788(2)
_cell_length_b                   6.788(2)
_cell_length_c                   6.788(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     312.77(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       octahedron
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             175
_exptl_absorpt_coefficient_mu    7.465
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
High temperature melt synthesis
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '2 deg phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         N/A
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6466
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         6.01
_diffrn_reflns_theta_max         31.92
_reflns_number_total             143
_reflns_number_gt                143
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE SOFTWARE'
_computing_cell_refinement       'STOE SOFTWARE'
_computing_data_reduction        'STOE SOFTWARE'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    POVRAY
_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.
;

_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^)+(0.0299P)^2^+1.5782P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         143
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.008

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
Yb1 Yb 0.0000 0.0000 0.0000 0.0197(3) Uani 1 48 d S . .
N1 N 0.347(5) 0.0000 0.0000 0.062(9) Uani 0.50 8 d SP . .
C2 C 0.5000 0.151(5) 0.0000 0.115(12) Uani 0.50 4 d SP . .
N2 N 0.342(3) 0.098(3) 0.0000 0.055(8) Uani 0.25 2 d SP . .

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
Yb1 0.0197(3) 0.0197(3) 0.0197(3) 0.000 0.000 0.000
N1 0.033(14) 0.077(14) 0.077(14) 0.000 0.000 0.000
C2 0.08(2) 0.10(2) 0.15(3) 0.000 0.000 0.000
N2 0.016(7) 0.060(16) 0.111(17) 0.000 0.000 0.001(10)

_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
Yb1 N1 2.35(2) 8 ?
Yb1 N1 2.35(2) 26 ?
Yb1 N1 2.35(2) 25 ?
Yb1 N1 2.35(2) . ?
Yb1 N1 2.35(2) 32 ?
Yb1 N1 2.35(2) 2 ?
Yb1 N2 2.41(2) . ?
Yb1 N2 2.41(2) 43 ?
Yb1 N2 2.41(2) 25 ?
Yb1 N2 2.41(2) 19 ?
Yb1 N2 2.41(2) 36 ?
Yb1 N2 2.41(2) 5 ?
N1 N2 0.67(2) 7 ?
N1 N2 0.67(2) 6 ?
N1 N2 0.67(2) 5 ?
N1 N2 0.67(2) . ?
N1 C2 1.46(3) 5 ?
N1 C2 1.46(3) . ?
N1 C2 1.46(3) 29_655 ?
N1 C2 1.46(3) 25_655 ?
C2 N2 1.13(2) . ?
C2 N2 1.13(2) 30_655 ?
C2 C2 1.45(5) 29_655 ?
C2 C2 1.45(5) 5 ?
C2 N1 1.46(3) 25_655 ?
C2 N2 1.63(3) 7 ?
C2 N2 1.63(3) 5 ?
C2 N2 1.63(3) 31_655 ?
C2 N2 1.63(3) 29_655 ?
C2 C2 2.05(7) 25_655 ?
N2 N2 0.94(3) 7 ?
N2 N2 0.94(3) 5 ?
N2 N2 1.33(5) 6 ?
N2 C2 1.63(3) 5 ?
N2 C2 1.63(3) 29_655 ?

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
N1 Yb1 N1 90.0 8 26 ?
N1 Yb1 N1 90.0 8 25 ?
N1 Yb1 N1 90.0 26 25 ?
N1 Yb1 N1 90.0 8 . ?
N1 Yb1 N1 90.0 26 . ?
N1 Yb1 N1 180.0 25 . ?
N1 Yb1 N1 180.000(1) 8 32 ?
N1 Yb1 N1 90.000(1) 26 32 ?
N1 Yb1 N1 90.000(1) 25 32 ?
N1 Yb1 N1 90.000(1) . 32 ?
N1 Yb1 N1 90.0 8 2 ?
N1 Yb1 N1 180.000(1) 26 2 ?
N1 Yb1 N1 90.000(1) 25 2 ?
N1 Yb1 N1 90.000(1) . 2 ?
N1 Yb1 N1 90.0 32 2 ?
N1 Yb1 N2 90.0 8 . ?
N1 Yb1 N2 106.1(5) 26 . ?
N1 Yb1 N2 163.9(5) 25 . ?
N1 Yb1 N2 16.1(5) . . ?
N1 Yb1 N2 90.0 32 . ?
N1 Yb1 N2 73.9(5) 2 . ?
N1 Yb1 N2 90.0 8 43 ?
N1 Yb1 N2 16.1(5) 26 43 ?
N1 Yb1 N2 73.9(5) 25 43 ?
N1 Yb1 N2 106.1(5) . 43 ?
N1 Yb1 N2 90.0 32 43 ?
N1 Yb1 N2 163.9(5) 2 43 ?
N2 Yb1 N2 122.1(11) . 43 ?
N1 Yb1 N2 90.0 8 25 ?
N1 Yb1 N2 73.9(5) 26 25 ?
N1 Yb1 N2 16.1(5) 25 25 ?
N1 Yb1 N2 163.9(5) . 25 ?
N1 Yb1 N2 90.0 32 25 ?
N1 Yb1 N2 106.1(5) 2 25 ?
N2 Yb1 N2 180.0(3) . 25 ?
N2 Yb1 N2 57.9(11) 43 25 ?
N1 Yb1 N2 90.0 8 19 ?
N1 Yb1 N2 163.9(5) 26 19 ?
N1 Yb1 N2 106.1(5) 25 19 ?
N1 Yb1 N2 73.9(5) . 19 ?
N1 Yb1 N2 90.0 32 19 ?
N1 Yb1 N2 16.1(5) 2 19 ?
N2 Yb1 N2 57.9(11) . 19 ?
N2 Yb1 N2 180.0(3) 43 19 ?
N2 Yb1 N2 122.1(11) 25 19 ?
N1 Yb1 N2 16.1(5) 8 36 ?
N1 Yb1 N2 90.000(1) 26 36 ?
N1 Yb1 N2 73.9(5) 25 36 ?
N1 Yb1 N2 106.1(5) . 36 ?
N1 Yb1 N2 163.9(5) 32 36 ?
N1 Yb1 N2 90.000(1) 2 36 ?
N2 Yb1 N2 105.4(5) . 36 ?
N2 Yb1 N2 85.6(3) 43 36 ?
N2 Yb1 N2 74.6(5) 25 36 ?
N2 Yb1 N2 94.4(3) 19 36 ?
N1 Yb1 N2 106.1(5) 8 5 ?
N1 Yb1 N2 90.0 26 5 ?
N1 Yb1 N2 163.9(5) 25 5 ?
N1 Yb1 N2 16.1(5) . 5 ?
N1 Yb1 N2 73.9(5) 32 5 ?
N1 Yb1 N2 90.0 2 5 ?
N2 Yb1 N2 22.6(8) . 5 ?
N2 Yb1 N2 105.4(5) 43 5 ?
N2 Yb1 N2 157.4(8) 25 5 ?
N2 Yb1 N2 74.6(5) 19 5 ?
N2 Yb1 N2 122.1(11) 36 5 ?
N2 N1 N2 89.8(4) 7 6 ?
N2 N1 N2 174(8) 7 5 ?
N2 N1 N2 89.8(4) 6 5 ?
N2 N1 N2 89.8(4) 7 . ?
N2 N1 N2 174(8) 6 . ?
N2 N1 N2 89.8(4) 5 . ?
N2 N1 C2 138(5) 7 5 ?
N2 N1 C2 92(3) 6 5 ?
N2 N1 C2 48(3) 5 5 ?
N2 N1 C2 92(3) . 5 ?
N2 N1 C2 92(3) 7 . ?
N2 N1 C2 138(5) 6 . ?
N2 N1 C2 92(3) 5 . ?
N2 N1 C2 48(3) . . ?
C2 N1 C2 59.5(17) 5 . ?
N2 N1 C2 48(3) 7 29_655 ?
N2 N1 C2 92(3) 6 29_655 ?
N2 N1 C2 138(5) 5 29_655 ?
N2 N1 C2 92(3) . 29_655 ?
C2 N1 C2 89(3) 5 29_655 ?
C2 N1 C2 59.5(17) . 29_655 ?
N2 N1 C2 92(3) 7 25_655 ?
N2 N1 C2 48(3) 6 25_655 ?
N2 N1 C2 92(3) 5 25_655 ?
N2 N1 C2 138(5) . 25_655 ?
C2 N1 C2 59.5(17) 5 25_655 ?
C2 N1 C2 89(3) . 25_655 ?
C2 N1 C2 59.5(17) 29_655 25_655 ?
N2 N1 Yb1 87(4) 7 . ?
N2 N1 Yb1 87(4) 6 . ?
N2 N1 Yb1 87(4) 5 . ?
N2 N1 Yb1 87(4) . . ?
C2 N1 Yb1 135.4(15) 5 . ?
C2 N1 Yb1 135.4(15) . . ?
C2 N1 Yb1 135.4(15) 29_655 . ?
C2 N1 Yb1 135.4(15) 25_655 . ?
N2 C2 N2 143(4) . 30_655 ?
N2 C2 C2 77.1(14) . 29_655 ?
N2 C2 C2 77.1(14) 30_655 29_655 ?
N2 C2 C2 77.1(14) . 5 ?
N2 C2 C2 77.1(14) 30_655 5 ?
C2 C2 C2 90.000(1) 29_655 5 ?
N2 C2 N1 26.2(16) . . ?
N2 C2 N1 117(3) 30_655 . ?
C2 C2 N1 60.2(9) 29_655 . ?
C2 C2 N1 60.2(9) 5 . ?
N2 C2 N1 117(3) . 25_655 ?
N2 C2 N1 26.2(16) 30_655 25_655 ?
C2 C2 N1 60.2(9) 29_655 25_655 ?
C2 C2 N1 60.2(9) 5 25_655 ?
N1 C2 N1 91(3) . 25_655 ?
N2 C2 N2 34.4(15) . 7 ?
N2 C2 N2 115(3) 30_655 7 ?
C2 C2 N2 42.7(8) 29_655 7 ?
C2 C2 N2 81.1(10) 5 7 ?
N1 C2 N2 24.2(8) . 7 ?
N1 C2 N2 92(2) 25_655 7 ?
N2 C2 N2 34.4(15) . 5 ?
N2 C2 N2 115(3) 30_655 5 ?
C2 C2 N2 81.1(10) 29_655 5 ?
C2 C2 N2 42.7(8) 5 5 ?
N1 C2 N2 24.2(8) . 5 ?
N1 C2 N2 92(2) 25_655 5 ?
N2 C2 N2 48.4(17) 7 5 ?
N2 C2 N2 115(3) . 31_655 ?
N2 C2 N2 34.4(15) 30_655 31_655 ?
C2 C2 N2 81.1(10) 29_655 31_655 ?
C2 C2 N2 42.7(8) 5 31_655 ?
N1 C2 N2 92(2) . 31_655 ?
N1 C2 N2 24.2(8) 25_655 31_655 ?
N2 C2 N2 102(2) 7 31_655 ?
N2 C2 N2 82.6(18) 5 31_655 ?
N2 C2 N2 115(3) . 29_655 ?
N2 C2 N2 34.4(15) 30_655 29_655 ?
C2 C2 N2 42.7(8) 29_655 29_655 ?
C2 C2 N2 81.1(10) 5 29_655 ?
N1 C2 N2 92(2) . 29_655 ?
N1 C2 N2 24.2(8) 25_655 29_655 ?
N2 C2 N2 82.6(18) 7 29_655 ?
N2 C2 N2 102(2) 5 29_655 ?
N2 C2 N2 48.4(17) 31_655 29_655 ?
N2 C2 C2 72(2) . 25_655 ?
N2 C2 C2 72(2) 30_655 25_655 ?
C2 C2 C2 45.0 29_655 25_655 ?
C2 C2 C2 45.0 5 25_655 ?
N1 C2 C2 45.4(15) . 25_655 ?
N1 C2 C2 45.4(15) 25_655 25_655 ?
N2 C2 C2 51.0(11) 7 25_655 ?
N2 C2 C2 51.0(11) 5 25_655 ?
N2 C2 C2 51.0(11) 31_655 25_655 ?
N2 C2 C2 51.0(11) 29_655 25_655 ?
N1 N2 N2 45.1(2) . 7 ?
N1 N2 N2 45.1(2) . 5 ?
N2 N2 N2 90.000(2) 7 5 ?
N1 N2 C2 105(5) . . ?
N2 N2 C2 102.9(14) 7 . ?
N2 N2 C2 102.9(14) 5 . ?
N1 N2 N2 3(4) . 6 ?
N2 N2 N2 45.000(1) 7 6 ?
N2 N2 N2 45.000(1) 5 6 ?
C2 N2 N2 108(2) . 6 ?
N1 N2 C2 64(3) . 5 ?
N2 N2 C2 98.9(10) 7 5 ?
N2 N2 C2 42.7(8) 5 5 ?
C2 N2 C2 60.2(18) . 5 ?
N2 N2 C2 65.8(9) 6 5 ?
N1 N2 C2 64(3) . 29_655 ?
N2 N2 C2 42.7(8) 7 29_655 ?
N2 N2 C2 98.9(10) 5 29_655 ?
C2 N2 C2 60.2(18) . 29_655 ?
N2 N2 C2 65.8(9) 6 29_655 ?
C2 N2 C2 78(2) 5 29_655 ?
N1 N2 Yb1 77(4) . . ?
N2 N2 Yb1 78.7(4) 7 . ?
N2 N2 Yb1 78.7(4) 5 . ?
C2 N2 Yb1 178(2) . . ?
N2 N2 Yb1 73.9(5) 6 . ?
C2 N2 Yb1 121.4(10) 5 . ?
C2 N2 Yb1 121.4(10) 29_655 . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        31.92
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.163