#Supplementary Material (ESI) for Dalton Transactions
#This journal is (c) The Royal Society of Chemsitry 2001

data_global

_journal_coden_Cambridge  186    

loop_
_publ_author_name
'R. G. Lawrence'
'T. A. Hamor'
'C. J. Jones'
'K. Paxton'
'N. M. Rowley'

_publ_contact_author_name         'Dr C J Jones'
_publ_contact_author_address
;
School of Chemistry
University of Birmingham
Birmingham B15 2TT
UK
;
_publ_requested_journal   Dalton Transactions
_publ_section_title
;
Structural Studies of Some Mono- and Bi-nuclear Heteroleptic
Trispyrazolylborate Complexes Containing Eight Co-ordinated
Europium and Gadolinium: The X-Ray Crystal Structures of......
;

COMPOUND 1
data_roy225rn

_database_code_CSD	157715


_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C23 H27 B2 Eu N12 O2'
_chemical_formula_weight          677.15
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'Eu'  'Eu'  -0.1578   3.6682
'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'
'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'
'B'  'B'   0.0013   0.0007
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/a

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

_cell_length_a                    14.927(7)
_cell_length_b                    12.871(6)
_cell_length_c                    15.254(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.09(2)
_cell_angle_gamma                 90.00
_cell_volume                      2865.7(22)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     16653
_cell_measurement_theta_min       1.37
_cell_measurement_theta_max       25.32

_exptl_crystal_description        irregular
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.4
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.3
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.569
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1352
_exptl_absorpt_coefficient_mu     2.233
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
cell parameters from post-refinement of complete data set
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.7107
_diffrn_radiation_type            MoKa
_diffrn_radiation_source          'rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Rigaku R-Axis II area detector'
_diffrn_measurement_method        'image-plate scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             16653
_diffrn_reflns_av_R_equivalents   0.0450
_diffrn_reflns_av_sigmaI/netI     0.0432
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.37
_diffrn_reflns_theta_max          25.32
_reflns_number_total              5042
_reflns_number_observed           4463
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'R-Axis II software'
_computing_cell_refinement        'R-Axis II software'
_computing_data_reduction         TeXsan
_computing_structure_solution     TeXsan
_computing_structure_refinement   'SHELXL-93'
_computing_molecular_graphics     ORTEP
_computing_publication_material   ?

_refine_special_details
;
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[s^2^(Fo^2^)+( 0.0263P)^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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5042
_refine_ls_number_parameters      361
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0373
_refine_ls_R_factor_gt            0.0275
_refine_ls_wR_factor_all          0.0612
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_all    1.069
_refine_ls_goodness_of_fit_obs    1.074
_refine_ls_restrained_S_all       1.069
_refine_ls_restrained_S_obs       1.074
_refine_ls_shift/esd_max          -0.001
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Eu1 Eu -0.158980(10) 0.448183(11) -0.270953(10) 0.02658(6) Uani 1 d . .
O1 O -0.2528(2) 0.4316(2) -0.1665(2) 0.0419(6) Uani 1 d . .
O2 O -0.29988(15) 0.5229(2) -0.33596(14) 0.0351(5) Uani 1 d . .
N1 N -0.1681(2) 0.2549(2) -0.2335(2) 0.0387(7) Uani 1 d . .
N2 N -0.1539(2) 0.1759(2) -0.2894(2) 0.0354(7) Uani 1 d . .
N3 N -0.2184(2) 0.3597(2) -0.4226(2) 0.0319(6) Uani 1 d . .
N4 N -0.1961(2) 0.2603(2) -0.4433(2) 0.0312(6) Uani 1 d . .
N5 N -0.0245(2) 0.3468(2) -0.3164(2) 0.0361(6) Uani 1 d . .
N6 N -0.0330(2) 0.2534(2) -0.3601(2) 0.0307(6) Uani 1 d . .
N7 N -0.1577(2) 0.6326(2) -0.1982(2) 0.0349(6) Uani 1 d . .
N8 N -0.0805(2) 0.6911(2) -0.1764(2) 0.0390(7) Uani 1 d . .
N9 N -0.0202(2) 0.4627(2) -0.1470(2) 0.0391(7) Uani 1 d . .
N10 N 0.0345(2) 0.5479(2) -0.1314(2) 0.0395(7) Uani 1 d . .
N11 N -0.0652(2) 0.5767(2) -0.3404(2) 0.0336(6) Uani 1 d . .
N12 N 0.0076(2) 0.6268(2) -0.2873(2) 0.0365(6) Uani 1 d . .
C1 C -0.1902(3) 0.2086(3) -0.1624(3) 0.0535(10) Uani 1 d . .
H1 H -0.2034(3) 0.2436(3) -0.1133(3) 0.064 Uiso 1 calc R .
C2 C -0.1907(3) 0.1020(3) -0.1715(3) 0.0653(13) Uani 1 d . .
H2 H -0.2040(3) 0.0528(3) -0.1315(3) 0.078 Uiso 1 calc R .
C3 C -0.1675(3) 0.0843(3) -0.2524(3) 0.0519(10) Uani 1 d . .
H3 H -0.1620(3) 0.0194(3) -0.2776(3) 0.062 Uiso 1 calc R .
C4 C -0.2776(2) 0.3934(3) -0.4953(2) 0.0414(8) Uani 1 d . .
H4 H -0.3050(2) 0.4587(3) -0.5003(2) 0.050 Uiso 1 calc R .
C5 C -0.2930(2) 0.3185(3) -0.5624(2) 0.0459(9) Uani 1 d . .
H5 H -0.3308(2) 0.3233(3) -0.6191(2) 0.055 Uiso 1 calc R .
C6 C -0.2404(2) 0.2363(3) -0.5266(2) 0.0385(8) Uani 1 d . .
H6 H -0.2359(2) 0.1734(3) -0.5554(2) 0.046 Uiso 1 calc R .
C7 C 0.0627(2) 0.3746(3) -0.3096(2) 0.0418(9) Uani 1 d . .
H7 H 0.0885(2) 0.4352(3) -0.2821(2) 0.050 Uiso 1 calc R .
C8 C 0.1100(2) 0.3016(3) -0.3487(2) 0.0448(9) Uani 1 d . .
H8 H 0.1712(2) 0.3036(3) -0.3529(2) 0.054 Uiso 1 calc R .
C9 C 0.0475(2) 0.2266(3) -0.3797(2) 0.0386(8) Uani 1 d . .
H9 H 0.0586(2) 0.1665(3) -0.4096(2) 0.046 Uiso 1 calc R .
C10 C -0.2255(3) 0.6927(3) -0.1838(2) 0.0441(9) Uani 1 d . .
H10 H -0.2865(3) 0.6719(3) -0.1930(2) 0.053 Uiso 1 calc R .
C11 C -0.1943(3) 0.7896(3) -0.1536(3) 0.0577(11) Uani 1 d . .
H11 H -0.2284(3) 0.8450(3) -0.1390(3) 0.069 Uiso 1 calc R .
C12 C -0.1018(3) 0.7860(3) -0.1497(3) 0.0552(11) Uani 1 d . .
H12 H -0.0607(3) 0.8401(3) -0.1318(3) 0.066 Uiso 1 calc R .
C13 C 0.0202(3) 0.3901(3) -0.0885(2) 0.0499(10) Uani 1 d . .
H13 H -0.0020(3) 0.3231(3) -0.0847(2) 0.060 Uiso 1 calc R .
C14 C 0.0992(3) 0.4287(4) -0.0351(3) 0.0609(12) Uani 1 d . .
H14 H 0.1391(3) 0.3943(4) 0.0107(3) 0.073 Uiso 1 calc R .
C15 C 0.1062(3) 0.5272(4) -0.0636(2) 0.0550(11) Uani 1 d . .
H15 H 0.1531(3) 0.5734(4) -0.0402(2) 0.066 Uiso 1 calc R .
C16 C -0.0488(3) 0.5777(3) -0.4233(2) 0.0413(8) Uani 1 d . .
H16 H -0.0876(3) 0.5494(3) -0.4734(2) 0.050 Uiso 1 calc R .
C17 C 0.0339(3) 0.6269(3) -0.4246(2) 0.0494(10) Uani 1 d . .
H17 H 0.0607(3) 0.6374(3) -0.4737(2) 0.059 Uiso 1 calc R .
C18 C 0.0671(3) 0.6560(3) -0.3382(2) 0.0459(9) Uani 1 d . .
H18 H 0.1221(3) 0.6907(3) -0.3174(2) 0.055 Uiso 1 calc R .
C19 C -0.4542(3) 0.5759(3) -0.3857(3) 0.0560(11) Uani 1 d . .
H19A H -0.4306(3) 0.5971(3) -0.4369(3) 0.084 Uiso 1 calc R .
H19B H -0.4781(3) 0.6354(3) -0.3603(3) 0.084 Uiso 1 calc R .
H19C H -0.5023(3) 0.5260(3) -0.4040(3) 0.084 Uiso 1 calc R .
C20 C -0.3785(2) 0.5279(3) -0.3168(2) 0.0377(8) Uani 1 d . .
C21 C -0.3992(2) 0.4918(3) -0.2366(3) 0.0480(9) Uani 1 d . .
H21 H -0.4590(2) 0.4998(3) -0.2291(3) 0.058 Uiso 1 calc R .
C22 C -0.3364(3) 0.4449(3) -0.1674(3) 0.0478(10) Uani 1 d . .
C23 C -0.3697(3) 0.4066(5) -0.0858(3) 0.101(2) Uani 1 d . .
H23A H -0.3195(3) 0.3763(5) -0.0439(3) 0.152 Uiso 1 calc R .
H23B H -0.4167(3) 0.3553(5) -0.1038(3) 0.152 Uiso 1 calc R .
H23C H -0.3941(3) 0.4638(5) -0.0579(3) 0.152 Uiso 1 calc R .
B1 B -0.1241(3) 0.1955(3) -0.3787(3) 0.0331(8) Uani 1 d . .
H1A H -0.1163(3) 0.1286(3) -0.4068(3) 0.040 Uiso 1 calc R .
B2 B 0.0125(3) 0.6483(3) -0.1866(3) 0.0427(10) Uani 1 d . .
H2A H 0.0602(3) 0.7001(3) -0.1652(3) 0.051 Uiso 1 calc R .

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 0.02331(9) 0.02776(10) 0.02906(10) 0.00091(6) 0.00635(6) 0.00141(7)
O1 0.0381(14) 0.0501(15) 0.0414(14) 0.0076(11) 0.0174(11) 0.0036(11)
O2 0.0291(12) 0.0401(12) 0.0352(13) -0.0012(10) 0.0046(10) 0.0067(10)
N1 0.042(2) 0.037(2) 0.041(2) 0.0061(13) 0.0158(13) -0.0013(13)
N2 0.032(2) 0.0269(14) 0.048(2) 0.0063(12) 0.0098(13) -0.0009(12)
N3 0.0290(14) 0.0311(14) 0.035(2) -0.0009(11) 0.0058(12) 0.0037(12)
N4 0.0254(14) 0.0271(13) 0.042(2) -0.0020(12) 0.0097(12) -0.0008(12)
N5 0.0246(14) 0.0324(15) 0.052(2) -0.0039(13) 0.0105(13) 0.0006(12)
N6 0.0240(14) 0.0276(13) 0.042(2) -0.0025(12) 0.0104(12) 0.0040(12)
N7 0.0322(15) 0.0348(15) 0.037(2) -0.0054(12) 0.0071(12) 0.0003(12)
N8 0.041(2) 0.037(2) 0.038(2) -0.0108(13) 0.0080(13) -0.0050(13)
N9 0.038(2) 0.047(2) 0.031(2) -0.0011(13) 0.0040(13) 0.0052(14)
N10 0.029(2) 0.059(2) 0.0291(15) -0.0066(13) 0.0034(12) -0.0018(14)
N11 0.036(2) 0.0340(14) 0.0313(15) -0.0002(11) 0.0085(12) -0.0057(12)
N12 0.035(2) 0.037(2) 0.038(2) -0.0024(12) 0.0104(13) -0.0070(13)
C1 0.064(3) 0.053(2) 0.049(2) 0.016(2) 0.024(2) 0.002(2)
C2 0.085(3) 0.049(2) 0.071(3) 0.028(2) 0.036(3) 0.005(2)
C3 0.051(2) 0.030(2) 0.077(3) 0.014(2) 0.021(2) 0.002(2)
C4 0.038(2) 0.043(2) 0.041(2) 0.001(2) 0.004(2) 0.009(2)
C5 0.042(2) 0.056(2) 0.035(2) -0.006(2) -0.003(2) 0.005(2)
C6 0.035(2) 0.040(2) 0.041(2) -0.012(2) 0.009(2) -0.006(2)
C7 0.025(2) 0.041(2) 0.060(2) -0.005(2) 0.009(2) -0.003(2)
C8 0.021(2) 0.057(2) 0.058(2) 0.001(2) 0.012(2) 0.004(2)
C9 0.029(2) 0.038(2) 0.051(2) 0.003(2) 0.013(2) 0.008(2)
C10 0.042(2) 0.043(2) 0.047(2) -0.010(2) 0.009(2) 0.008(2)
C11 0.060(3) 0.044(2) 0.070(3) -0.021(2) 0.013(2) 0.012(2)
C12 0.067(3) 0.040(2) 0.058(3) -0.019(2) 0.012(2) -0.010(2)
C13 0.046(2) 0.064(3) 0.039(2) 0.013(2) 0.007(2) 0.013(2)
C14 0.048(3) 0.099(4) 0.034(2) 0.013(2) 0.003(2) 0.022(2)
C15 0.029(2) 0.097(3) 0.036(2) -0.012(2) 0.000(2) 0.001(2)
C16 0.053(2) 0.038(2) 0.034(2) 0.0003(15) 0.011(2) 0.000(2)
C17 0.060(3) 0.050(2) 0.045(2) 0.007(2) 0.026(2) -0.004(2)
C18 0.045(2) 0.043(2) 0.053(2) 0.004(2) 0.019(2) -0.013(2)
C19 0.038(2) 0.052(2) 0.071(3) -0.002(2) -0.005(2) 0.007(2)
C20 0.029(2) 0.031(2) 0.050(2) -0.010(2) -0.001(2) 0.0047(15)
C21 0.029(2) 0.057(2) 0.061(3) -0.003(2) 0.017(2) 0.000(2)
C22 0.041(2) 0.057(3) 0.052(2) 0.003(2) 0.025(2) -0.001(2)
C23 0.070(4) 0.157(6) 0.091(4) 0.050(4) 0.050(3) 0.016(4)
B1 0.029(2) 0.024(2) 0.048(2) -0.002(2) 0.012(2) 0.003(2)
B2 0.037(2) 0.052(3) 0.039(2) -0.011(2) 0.008(2) -0.012(2)

_geom_special_details
;

;

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 2.336(2) . ?
Eu1 O1 2.341(2) . ?
Eu1 N9 2.502(3) . ?
Eu1 N11 2.537(3) . ?
Eu1 N1 2.563(3) . ?
Eu1 N3 2.564(3) . ?
Eu1 N5 2.607(3) . ?
Eu1 N7 2.619(3) . ?
O1 C22 1.256(4) . ?
O2 C20 1.269(4) . ?
N1 C1 1.338(4) . ?
N1 N2 1.372(4) . ?
N2 C3 1.340(4) . ?
N2 B1 1.539(5) . ?
N3 C4 1.338(4) . ?
N3 N4 1.376(3) . ?
N4 C6 1.339(4) . ?
N4 B1 1.541(4) . ?
N5 C7 1.334(4) . ?
N5 N6 1.367(4) . ?
N6 C9 1.342(4) . ?
N6 B1 1.525(4) . ?
N7 C10 1.328(4) . ?
N7 N8 1.358(4) . ?
N8 C12 1.347(4) . ?
N8 B2 1.532(5) . ?
N9 C13 1.344(4) . ?
N9 N10 1.358(4) . ?
N10 C15 1.351(5) . ?
N10 B2 1.539(5) . ?
N11 C16 1.338(4) . ?
N11 N12 1.373(4) . ?
N12 C18 1.349(4) . ?
N12 B2 1.547(5) . ?
C1 C2 1.378(6) . ?
C2 C3 1.369(6) . ?
C4 C5 1.390(5) . ?
C5 C6 1.362(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.357(5) . ?
C10 C11 1.377(5) . ?
C11 C12 1.371(6) . ?
C13 C14 1.377(5) . ?
C14 C15 1.351(6) . ?
C16 C17 1.392(5) . ?
C17 C18 1.361(5) . ?
C19 C20 1.507(5) . ?
C20 C21 1.401(5) . ?
C21 C22 1.394(5) . ?
C22 C23 1.517(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Eu1 O1 73.31(8) . . ?
O2 Eu1 N9 145.02(8) . . ?
O1 Eu1 N9 90.62(10) . . ?
O2 Eu1 N11 94.64(9) . . ?
O1 Eu1 N11 143.57(9) . . ?
N9 Eu1 N11 79.93(9) . . ?
O2 Eu1 N1 114.14(9) . . ?
O1 Eu1 N1 72.07(8) . . ?
N9 Eu1 N1 88.74(9) . . ?
N11 Eu1 N1 141.79(9) . . ?
O2 Eu1 N3 71.91(8) . . ?
O1 Eu1 N3 115.49(9) . . ?
N9 Eu1 N3 142.18(9) . . ?
N11 Eu1 N3 91.71(9) . . ?
N1 Eu1 N3 75.26(9) . . ?
O2 Eu1 N5 140.17(8) . . ?
O1 Eu1 N5 137.64(9) . . ?
N9 Eu1 N5 71.15(9) . . ?
N11 Eu1 N5 72.11(9) . . ?
N1 Eu1 N5 69.70(9) . . ?
N3 Eu1 N5 71.19(8) . . ?
O2 Eu1 N7 74.51(8) . . ?
O1 Eu1 N7 75.33(8) . . ?
N9 Eu1 N7 71.38(9) . . ?
N11 Eu1 N7 68.29(9) . . ?
N1 Eu1 N7 141.40(9) . . ?
N3 Eu1 N7 139.06(8) . . ?
N5 Eu1 N7 128.97(8) . . ?
C22 O1 Eu1 135.6(2) . . ?
C20 O2 Eu1 135.8(2) . . ?
C1 N1 N2 105.7(3) . . ?
C1 N1 Eu1 130.3(2) . . ?
N2 N1 Eu1 123.9(2) . . ?
C3 N2 N1 109.4(3) . . ?
C3 N2 B1 127.9(3) . . ?
N1 N2 B1 122.7(3) . . ?
C4 N3 N4 105.2(3) . . ?
C4 N3 Eu1 130.3(2) . . ?
N4 N3 Eu1 124.4(2) . . ?
C6 N4 N3 109.7(3) . . ?
C6 N4 B1 128.4(3) . . ?
N3 N4 B1 121.8(3) . . ?
C7 N5 N6 105.2(3) . . ?
C7 N5 Eu1 129.7(2) . . ?
N6 N5 Eu1 124.9(2) . . ?
C9 N6 N5 109.8(3) . . ?
C9 N6 B1 129.7(3) . . ?
N5 N6 B1 120.5(2) . . ?
C10 N7 N8 105.9(3) . . ?
C10 N7 Eu1 131.2(2) . . ?
N8 N7 Eu1 122.4(2) . . ?
C12 N8 N7 109.6(3) . . ?
C12 N8 B2 129.3(3) . . ?
N7 N8 B2 121.1(3) . . ?
C13 N9 N10 106.0(3) . . ?
C13 N9 Eu1 129.4(3) . . ?
N10 N9 Eu1 124.3(2) . . ?
C15 N10 N9 109.0(3) . . ?
C15 N10 B2 128.9(3) . . ?
N9 N10 B2 122.1(3) . . ?
C16 N11 N12 105.9(3) . . ?
C16 N11 Eu1 128.8(2) . . ?
N12 N11 Eu1 119.9(2) . . ?
C18 N12 N11 109.1(3) . . ?
C18 N12 B2 128.4(3) . . ?
N11 N12 B2 122.4(3) . . ?
N1 C1 C2 111.0(4) . . ?
C3 C2 C1 105.0(3) . . ?
N2 C3 C2 108.8(4) . . ?
N3 C4 C5 111.3(3) . . ?
C6 C5 C4 104.5(3) . . ?
N4 C6 C5 109.3(3) . . ?
N5 C7 C8 111.2(3) . . ?
C9 C8 C7 105.0(3) . . ?
N6 C9 C8 108.7(3) . . ?
N7 C10 C11 111.5(3) . . ?
C12 C11 C10 104.6(4) . . ?
N8 C12 C11 108.5(4) . . ?
N9 C13 C14 110.6(4) . . ?
C15 C14 C13 105.3(4) . . ?
N10 C15 C14 109.1(4) . . ?
N11 C16 C17 110.9(3) . . ?
C18 C17 C16 104.8(3) . . ?
N12 C18 C17 109.3(3) . . ?
O2 C20 C21 124.6(3) . . ?
O2 C20 C19 117.1(3) . . ?
C21 C20 C19 118.3(3) . . ?
C22 C21 C20 124.6(3) . . ?
O1 C22 C21 125.2(3) . . ?
O1 C22 C23 116.2(4) . . ?
C21 C22 C23 118.6(4) . . ?
N6 B1 N2 109.1(3) . . ?
N6 B1 N4 109.3(3) . . ?
N2 B1 N4 111.3(3) . . ?
N8 B2 N10 109.9(3) . . ?
N8 B2 N12 108.1(3) . . ?
N10 B2 N12 110.7(3) . . ?

_refine_diff_density_max    0.558
_refine_diff_density_min   -0.761
_refine_diff_density_rms    0.104
#===END

COMPOUND 2
data_roy125rn

_database_code_CSD	157716


_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C33 H31 B2 Eu N12 O2'
_chemical_formula_weight          801.28
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'Eu'  'Eu'  -0.1578   3.6682
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'B'  'B'   0.0013   0.0007
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'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'
'O'  'O'   0.0106   0.0060
'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            monoclinic
_symmetry_space_group_name_H-M    C2/c

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

_cell_length_a                    16.994(5)
_cell_length_b                    11.179(4)
_cell_length_c                    18.466(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.240(10)
_cell_angle_gamma                 90.00
_cell_volume                      3508.1(21)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     10620
_cell_measurement_theta_min       3.10
_cell_measurement_theta_max       25.84

_exptl_crystal_description        irregular
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.4
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.517
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1608
_exptl_absorpt_coefficient_mu     1.837
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
cell parameters from post-refinement of complete data set
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.7107
_diffrn_radiation_type            MoKa
_diffrn_radiation_source          'rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Rigaku R-Axis II area detector'
_diffrn_measurement_method        'image-plate scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             10620
_diffrn_reflns_av_R_equivalents   0.0258
_diffrn_reflns_av_sigmaI/netI     0.0226
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          3.10
_diffrn_reflns_theta_max          25.84
_reflns_number_total              3105
_reflns_number_observed           3035
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'R-Axis II software'
_computing_cell_refinement        'R-Axis II software'
_computing_data_reduction         TeXsan
_computing_structure_solution     TeXsan
_computing_structure_refinement   'SHELXL-93'
_computing_molecular_graphics     ORTEP
_computing_publication_material   ?

_refine_special_details  ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[s^2^(Fo^2^)+( 0.0255P)^2^+1.6614P] 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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3105
_refine_ls_number_parameters      228
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0194
_refine_ls_R_factor_obs           0.0185
_refine_ls_wR_factor_all          0.0463
_refine_ls_wR_factor_obs          0.0459
_refine_ls_goodness_of_fit_all    1.081
_refine_ls_goodness_of_fit_obs    1.086
_refine_ls_restrained_S_all       1.081
_refine_ls_restrained_S_obs       1.086
_refine_ls_shift/esd_max          -0.002
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Eu1 Eu 0.0000 0.349524(10) 0.2500 0.02544(6) Uani 1 d S .
O1 O -0.07694(8) 0.51570(12) 0.27173(8) 0.0346(3) Uani 1 d . .
N1 N -0.05336(11) 0.4059(2) 0.12405(9) 0.0352(4) Uani 1 d . .
N2 N -0.04314(12) 0.3378(2) 0.06406(10) 0.0370(4) Uani 1 d . .
N3 N 0.10331(10) 0.2782(2) 0.16599(10) 0.0379(4) Uani 1 d . .
N4 N 0.08624(10) 0.2338(2) 0.09837(9) 0.0374(4) Uani 1 d . .
N5 N -0.05946(11) 0.16187(15) 0.18631(10) 0.0358(4) Uani 1 d . .
N6 N -0.04323(11) 0.1319(2) 0.11713(10) 0.0376(4) Uani 1 d . .
C1 C -0.09307(14) 0.5020(2) 0.10012(13) 0.0420(5) Uani 1 d . .
H1 H -0.10835(14) 0.5650(2) 0.12981(13) 0.050 Uiso 1 calc R .
C2 C -0.10898(14) 0.4974(2) 0.02591(13) 0.0479(6) Uani 1 d . .
H2 H -0.13567(14) 0.5530(2) -0.00245(13) 0.058 Uiso 1 calc R .
C3 C -0.07630(14) 0.3926(2) 0.00515(12) 0.0451(5) Uani 1 d . .
H3 H -0.07636(14) 0.3625(2) -0.04180(12) 0.054 Uiso 1 calc R .
C4 C 0.18174(13) 0.2798(2) 0.17461(14) 0.0473(6) Uani 1 d . .
H4 H 0.20846(13) 0.3065(2) 0.21560(14) 0.057 Uiso 1 calc R .
C5 C 0.21568(15) 0.2362(2) 0.1136(2) 0.0573(7) Uani 1 d . .
H5 H 0.26918(15) 0.2269(2) 0.1048(2) 0.069 Uiso 1 calc R .
C6 C 0.15335(15) 0.2082(2) 0.06655(14) 0.0503(6) Uani 1 d . .
H6 H 0.15858(15) 0.1766(2) 0.02023(14) 0.060 Uiso 1 calc R .
C7 C -0.09459(13) 0.0663(2) 0.21336(13) 0.0434(5) Uani 1 d . .
H7 H -0.11275(13) 0.0608(2) 0.26069(13) 0.052 Uiso 1 calc R .
C8 C -0.1011(2) -0.0251(2) 0.1624(2) 0.0558(7) Uani 1 d . .
H8 H -0.1234(2) -0.1004(2) 0.1685(2) 0.067 Uiso 1 calc R .
C9 C -0.0680(2) 0.0201(2) 0.1030(2) 0.0535(6) Uani 1 d . .
H9 H -0.0629(2) -0.0194(2) 0.0589(2) 0.064 Uiso 1 calc R .
C10 C 0.06425(12) 0.6270(2) 0.22182(11) 0.0306(4) Uani 1 d . .
C11 C 0.12333(12) 0.6968(2) 0.18202(10) 0.0330(4) Uani 1 d . .
C12 C 0.1102(2) 0.8148(2) 0.1606(2) 0.0559(7) Uani 1 d . .
H12 H 0.0643(2) 0.8535(2) 0.1745(2) 0.067 Uiso 1 calc R .
C13 C 0.1639(2) 0.8736(3) 0.1195(2) 0.0757(10) Uani 1 d . .
H13 H 0.1552(2) 0.9525(3) 0.1056(2) 0.091 Uiso 1 calc R .
C14 C 0.2304(2) 0.8157(3) 0.0990(2) 0.0666(8) Uani 1 d . .
H14 H 0.2674(2) 0.8554(3) 0.0709(2) 0.080 Uiso 1 calc R .
C15 C 0.24384(14) 0.6992(3) 0.1193(2) 0.0605(7) Uani 1 d . .
H15 H 0.28952(14) 0.6607(3) 0.1044(2) 0.073 Uiso 1 calc R .
C16 C 0.19098(14) 0.6403(2) 0.16064(14) 0.0454(6) Uani 1 d . .
H16 H 0.20050(14) 0.5616(2) 0.17454(14) 0.055 Uiso 1 calc R .
C17 C 0.0000 0.6855(3) 0.2500 0.0380(7) Uani 1 d S .
H17 H 0.0000 0.7690 0.2500 0.051(10) Uiso 1 d S .
B1 B -0.0001(2) 0.2180(2) 0.06771(13) 0.0405(6) Uani 1 d . .
H1A H 0.0025(2) 0.1836(2) 0.01896(13) 0.049 Uiso 1 calc R .

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 0.03140(9) 0.02022(8) 0.02473(9) 0.000 0.00527(5) 0.000
O1 0.0364(7) 0.0245(7) 0.0429(8) -0.0023(6) 0.0122(6) 0.0012(6)
N1 0.0463(10) 0.0296(9) 0.0295(9) 0.0010(7) 0.0009(7) 0.0028(8)
N2 0.0437(10) 0.0408(10) 0.0265(9) -0.0004(7) 0.0031(8) -0.0009(8)
N3 0.0362(9) 0.0381(10) 0.0394(10) -0.0046(8) 0.0081(7) 0.0008(8)
N4 0.0416(10) 0.0325(9) 0.0381(9) -0.0045(7) 0.0140(8) 0.0022(8)
N5 0.0412(10) 0.0294(9) 0.0368(10) -0.0008(7) 0.0025(8) -0.0030(7)
N6 0.0403(10) 0.0305(9) 0.0421(10) -0.0099(7) 0.0044(8) -0.0015(8)
C1 0.0485(13) 0.0317(11) 0.0457(13) 0.0062(9) -0.0021(10) 0.0021(10)
C2 0.0480(13) 0.0500(14) 0.0457(13) 0.0208(11) -0.0072(10) -0.0032(11)
C3 0.0470(13) 0.0600(15) 0.0284(11) 0.0082(10) -0.0004(9) -0.0081(12)
C4 0.0378(12) 0.0450(13) 0.0592(15) -0.0006(11) 0.0055(10) -0.0001(11)
C5 0.0402(13) 0.0515(15) 0.080(2) 0.0003(13) 0.0253(13) 0.0046(12)
C6 0.0545(14) 0.0416(13) 0.0549(14) -0.0044(11) 0.0267(12) 0.0035(12)
C7 0.0465(12) 0.0297(11) 0.0540(14) 0.0057(10) 0.0013(10) -0.0063(10)
C8 0.058(2) 0.0265(11) 0.083(2) -0.0045(12) 0.0033(14) -0.0092(11)
C9 0.0572(15) 0.0366(13) 0.067(2) -0.0228(12) 0.0050(13) -0.0043(12)
C10 0.0366(11) 0.0258(9) 0.0293(10) -0.0006(8) 0.0060(8) -0.0041(8)
C11 0.0389(11) 0.0310(10) 0.0293(10) -0.0005(8) 0.0053(8) -0.0079(9)
C12 0.073(2) 0.0304(11) 0.065(2) 0.0035(11) 0.0327(14) -0.0045(12)
C13 0.105(3) 0.0397(14) 0.083(2) 0.0111(14) 0.041(2) -0.017(2)
C14 0.064(2) 0.073(2) 0.063(2) 0.011(2) 0.0205(14) -0.031(2)
C15 0.0338(12) 0.087(2) 0.061(2) 0.017(2) 0.0115(11) -0.0033(14)
C16 0.0347(12) 0.0536(15) 0.0481(14) 0.0144(10) 0.0059(10) 0.0002(10)
C17 0.048(2) 0.0226(13) 0.044(2) 0.000 0.0163(14) 0.000
B1 0.0494(14) 0.0401(14) 0.0320(12) -0.0101(10) 0.0071(10) -0.0001(12)

_geom_special_details  ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.3078(14) . ?
Eu1 O1 2.3079(14) 2 ?
Eu1 N3 2.479(2) 2 ?
Eu1 N3 2.479(2) . ?
Eu1 N1 2.571(2) 2 ?
Eu1 N1 2.571(2) . ?
Eu1 N5 2.607(2) . ?
Eu1 N5 2.607(2) 2 ?
O1 C10 1.268(2) 2 ?
N1 C1 1.343(3) . ?
N1 N2 1.355(2) . ?
N2 C3 1.368(3) . ?
N2 B1 1.527(3) . ?
N3 C4 1.342(3) . ?
N3 N4 1.374(3) . ?
N4 C6 1.316(3) . ?
N4 B1 1.581(3) . ?
N5 C7 1.323(3) . ?
N5 N6 1.350(3) . ?
N6 C9 1.344(3) . ?
N6 B1 1.517(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.352(4) . ?
C4 C5 1.359(4) . ?
C5 C6 1.402(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.335(4) . ?
C10 O1 1.268(2) 2 ?
C10 C17 1.377(2) . ?
C10 C11 1.471(3) . ?
C11 C16 1.371(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.358(4) . ?
C13 C14 1.358(5) . ?
C14 C15 1.373(4) . ?
C15 C16 1.353(3) . ?
C17 C10 1.377(2) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O1 72.79(7) . 2 ?
O1 Eu1 N3 75.34(6) . 2 ?
O1 Eu1 N3 140.43(6) 2 2 ?
O1 Eu1 N3 140.43(6) . . ?
O1 Eu1 N3 75.34(6) 2 . ?
N3 Eu1 N3 142.48(9) 2 . ?
O1 Eu1 N1 81.00(6) . 2 ?
O1 Eu1 N1 76.24(6) 2 2 ?
N3 Eu1 N1 76.16(6) 2 2 ?
N3 Eu1 N1 113.38(6) . 2 ?
O1 Eu1 N1 76.25(5) . . ?
O1 Eu1 N1 81.00(6) 2 . ?
N3 Eu1 N1 113.38(6) 2 . ?
N3 Eu1 N1 76.16(6) . . ?
N1 Eu1 N1 151.65(8) 2 . ?
O1 Eu1 N5 120.49(6) . . ?
O1 Eu1 N5 142.02(6) 2 . ?
N3 Eu1 N5 75.48(6) 2 . ?
N3 Eu1 N5 74.52(6) . . ?
N1 Eu1 N5 137.71(6) 2 . ?
N1 Eu1 N5 69.78(6) . . ?
O1 Eu1 N5 142.02(6) . 2 ?
O1 Eu1 N5 120.49(6) 2 2 ?
N3 Eu1 N5 74.52(6) 2 2 ?
N3 Eu1 N5 75.48(6) . 2 ?
N1 Eu1 N5 69.78(6) 2 2 ?
N1 Eu1 N5 137.71(6) . 2 ?
N5 Eu1 N5 72.82(9) . 2 ?
C10 O1 Eu1 135.22(13) 2 . ?
C1 N1 N2 104.2(2) . . ?
C1 N1 Eu1 131.95(14) . . ?
N2 N1 Eu1 123.78(13) . . ?
N1 N2 C3 110.2(2) . . ?
N1 N2 B1 121.3(2) . . ?
C3 N2 B1 128.5(2) . . ?
C4 N3 N4 108.6(2) . . ?
C4 N3 Eu1 128.8(2) . . ?
N4 N3 Eu1 122.52(13) . . ?
C6 N4 N3 107.7(2) . . ?
C6 N4 B1 128.4(2) . . ?
N3 N4 B1 123.9(2) . . ?
C7 N5 N6 104.5(2) . . ?
C7 N5 Eu1 130.9(2) . . ?
N6 N5 Eu1 123.12(13) . . ?
C9 N6 N5 110.5(2) . . ?
C9 N6 B1 128.7(2) . . ?
N5 N6 B1 120.8(2) . . ?
N1 C1 C2 112.8(2) . . ?
C3 C2 C1 103.4(2) . . ?
C2 C3 N2 109.3(2) . . ?
N3 C4 C5 108.8(2) . . ?
C4 C5 C6 105.7(2) . . ?
N4 C6 C5 109.2(2) . . ?
N5 C7 C8 111.9(2) . . ?
C9 C8 C7 104.2(2) . . ?
C8 C9 N6 108.9(2) . . ?
O1 C10 C17 124.4(2) 2 . ?
O1 C10 C11 116.8(2) 2 . ?
C17 C10 C11 118.8(2) . . ?
C16 C11 C12 119.2(2) . . ?
C16 C11 C10 118.3(2) . . ?
C12 C11 C10 122.3(2) . . ?
C13 C12 C11 120.6(3) . . ?
C14 C13 C12 119.1(3) . . ?
C13 C14 C15 120.9(2) . . ?
C16 C15 C14 120.4(3) . . ?
C15 C16 C11 119.8(2) . . ?
C10 C17 C10 123.3(3) 2 . ?
N6 B1 N2 110.5(2) . . ?
N6 B1 N4 107.8(2) . . ?
N2 B1 N4 111.2(2) . . ?

_refine_diff_density_max    0.355
_refine_diff_density_min   -0.893
_refine_diff_density_rms    0.057
#===END
COMPOUND 3
data_roy525rn

_database_code_CSD	157717


_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C50 H50 B4 Eu2 N24 O4'
_chemical_formula_weight          1398.30
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C'   0.0033   0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H'   0.0000   0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N'   0.0061   0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O'   0.0106   0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Eu'  'Eu'  -0.1578   3.6682
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'B'  'B'   0.0013   0.0007
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/c

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

_cell_length_a                    14.164(4)
_cell_length_b                    19.502(5)
_cell_length_c                    22.227(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  104.08(2)
_cell_angle_gamma                 90.00
_cell_volume                      5955.2(26)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     30764
_cell_measurement_theta_min       1.41
_cell_measurement_theta_max       25.03

_exptl_crystal_description        irregular
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.5
_exptl_crystal_size_mid           0.4
_exptl_crystal_size_min           0.3
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.560
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              2784
_exptl_absorpt_coefficient_mu     2.152
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
cell parameters from post-refinement of complete data set
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.7107
_diffrn_radiation_type            MoKa
_diffrn_radiation_source          'rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Rigaku R-Axis II area detector'
_diffrn_measurement_method        'image-plate scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             30764
_diffrn_reflns_av_R_equivalents   0.0712
_diffrn_reflns_av_sigmaI/netI     0.0904
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          1.41
_diffrn_reflns_theta_max          25.03
_reflns_number_total              9976
_reflns_number_observed           7225
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'R-Axis II software'
_computing_cell_refinement        'R-Axis II software'
_computing_data_reduction         TeXsan
_computing_structure_solution     TeXsan
_computing_structure_refinement   'SHELXL-93'
_computing_molecular_graphics     ORTEP
_computing_publication_material   ?

_refine_special_details  ?

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[s^2^(Fo^2^)+( 0.0000P)^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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          9976
_refine_ls_number_parameters      757
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0943
_refine_ls_R_factor_obs           0.0483
_refine_ls_wR_factor_all          0.0735
_refine_ls_wR_factor_obs          0.0616
_refine_ls_goodness_of_fit_all    0.969
_refine_ls_goodness_of_fit_obs    0.968
_refine_ls_restrained_S_all       0.969
_refine_ls_restrained_S_obs       0.968
_refine_ls_shift/esd_max          -0.002
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Eu1 Eu 0.45085(2) 0.29621(2) 0.142703(14) 0.03497(9) Uani 1 d . .
Eu2 Eu 0.15063(2) 0.28681(2) -0.059617(15) 0.03710(9) Uani 1 d . .
O1 O 0.4261(3) 0.2803(2) 0.0362(2) 0.0441(11) Uani 1 d . .
O2 O 0.3012(3) 0.2434(2) 0.1242(2) 0.0510(13) Uani 1 d . .
O3 O 0.1742(3) 0.2620(2) 0.0449(2) 0.0531(13) Uani 1 d . .
O4 O 0.3062(3) 0.2424(2) -0.0402(2) 0.0492(12) Uani 1 d . .
N1 N 0.4222(4) 0.4137(2) 0.0956(2) 0.0450(14) Uani 1 d . .
N2 N 0.4178(4) 0.4724(2) 0.1286(3) 0.0436(14) Uani 1 d . .
N3 N 0.3508(4) 0.3583(3) 0.2058(2) 0.0451(14) Uani 1 d . .
N4 N 0.3569(4) 0.4270(3) 0.2187(2) 0.0429(14) Uani 1 d . .
N5 N 0.5643(4) 0.3847(2) 0.2172(2) 0.0459(14) Uani 1 d . .
N6 N 0.5338(4) 0.4479(2) 0.2310(2) 0.0398(13) Uani 1 d . .
N7 N 0.4798(4) 0.1675(2) 0.1281(2) 0.0461(14) Uani 1 d . .
N8 N 0.5685(4) 0.1364(3) 0.1466(2) 0.0472(15) Uani 1 d . .
N9 N 0.6243(4) 0.2859(3) 0.1349(2) 0.0412(13) Uani 1 d . .
N10 N 0.6855(4) 0.2342(3) 0.1600(2) 0.0453(14) Uani 1 d . .
N11 N 0.5341(4) 0.2375(2) 0.2419(2) 0.0451(14) Uani 1 d . .
N12 N 0.6140(4) 0.1971(3) 0.2482(2) 0.0468(14) Uani 1 d . .
N13 N 0.1601(4) 0.4011(3) -0.0049(3) 0.052(2) Uani 1 d . .
N14 N 0.1574(4) 0.4633(3) -0.0342(3) 0.052(2) Uani 1 d . .
N15 N 0.2471(4) 0.3619(3) -0.1145(2) 0.0451(14) Uani 1 d . .
N16 N 0.2380(4) 0.4313(3) -0.1200(2) 0.0451(14) Uani 1 d . .
N17 N 0.0326(4) 0.3751(3) -0.1316(3) 0.0485(15) Uani 1 d . .
N18 N 0.0566(4) 0.4412(3) -0.1405(3) 0.0500(15) Uani 1 d . .
N19 N 0.1334(4) 0.1543(3) -0.0562(3) 0.058(2) Uani 1 d . .
N20 N 0.0475(4) 0.1214(3) -0.0794(3) 0.060(2) Uani 1 d . .
N21 N -0.0205(4) 0.2632(3) -0.0544(3) 0.0500(15) Uani 1 d . .
N22 N -0.0776(4) 0.2129(3) -0.0866(3) 0.053(2) Uani 1 d . .
N23 N 0.0758(4) 0.2350(3) -0.1651(3) 0.0477(15) Uani 1 d . .
N24 N -0.0007(4) 0.1903(3) -0.1757(3) 0.051(2) Uani 1 d . .
C1 C 0.4096(5) 0.4336(3) 0.0371(3) 0.051(2) Uani 1 d . .
H1 H 0.4090(5) 0.4039(3) 0.0043(3) 0.061 Uiso 1 calc R .
C2 C 0.3975(5) 0.5040(4) 0.0310(3) 0.062(2) Uani 1 d . .
H2 H 0.3880(5) 0.5300(4) -0.0051(3) 0.075 Uiso 1 calc R .
C3 C 0.4027(5) 0.5265(3) 0.0898(3) 0.056(2) Uani 1 d . .
H3 H 0.3968(5) 0.5719(3) 0.1012(3) 0.067 Uiso 1 calc R .
C4 C 0.2806(5) 0.3348(4) 0.2310(3) 0.058(2) Uani 1 d . .
H4 H 0.2611(5) 0.2892(4) 0.2298(3) 0.069 Uiso 1 calc R .
C5 C 0.2398(5) 0.3877(4) 0.2596(4) 0.069(2) Uani 1 d . .
H5 H 0.1901(5) 0.3848(4) 0.2802(4) 0.082 Uiso 1 calc R .
C6 C 0.2907(5) 0.4443(4) 0.2499(3) 0.064(2) Uani 1 d . .
H6 H 0.2809(5) 0.4885(4) 0.2630(3) 0.077 Uiso 1 calc R .
C7 C 0.6549(5) 0.3784(3) 0.2525(3) 0.051(2) Uani 1 d . .
H7 H 0.6942(5) 0.3401(3) 0.2529(3) 0.062 Uiso 1 calc R .
C8 C 0.6829(5) 0.4369(3) 0.2888(3) 0.052(2) Uani 1 d . .
H8 H 0.7418(5) 0.4450(3) 0.3173(3) 0.063 Uiso 1 calc R .
C9 C 0.6044(5) 0.4795(3) 0.2730(3) 0.048(2) Uani 1 d . .
H9 H 0.6005(5) 0.5233(3) 0.2888(3) 0.057 Uiso 1 calc R .
C10 C 0.4226(6) 0.1224(3) 0.0919(3) 0.062(2) Uani 1 d . .
H10 H 0.3572(6) 0.1299(3) 0.0730(3) 0.075 Uiso 1 calc R .
C11 C 0.4724(6) 0.0631(4) 0.0857(3) 0.068(2) Uani 1 d . .
H11 H 0.4483(6) 0.0241(4) 0.0631(3) 0.082 Uiso 1 calc R .
C12 C 0.5653(6) 0.0744(3) 0.1204(3) 0.064(2) Uani 1 d . .
H12 H 0.6172(6) 0.0440(3) 0.1249(3) 0.076 Uiso 1 calc R .
C13 C 0.6766(5) 0.3283(4) 0.1094(3) 0.056(2) Uani 1 d . .
H13 H 0.6521(5) 0.3682(4) 0.0884(3) 0.068 Uiso 1 calc R .
C14 C 0.7704(6) 0.3066(4) 0.1174(4) 0.069(2) Uani 1 d . .
H14 H 0.8206(6) 0.3278(4) 0.1043(4) 0.082 Uiso 1 calc R .
C15 C 0.7736(5) 0.2462(4) 0.1494(4) 0.066(2) Uani 1 d . .
H15 H 0.8279(5) 0.2181(4) 0.1617(4) 0.079 Uiso 1 calc R .
C16 C 0.5206(5) 0.2453(3) 0.2983(3) 0.053(2) Uani 1 d . .
H16 H 0.4702(5) 0.2704(3) 0.3076(3) 0.064 Uiso 1 calc R .
C17 C 0.5923(6) 0.2108(4) 0.3421(3) 0.062(2) Uani 1 d . .
H17 H 0.5990(6) 0.2083(4) 0.3847(3) 0.074 Uiso 1 calc R .
C18 C 0.6503(6) 0.1816(3) 0.3085(3) 0.061(2) Uani 1 d . .
H18 H 0.7055(6) 0.1554(3) 0.3244(3) 0.073 Uiso 1 calc R .
C19 C 0.1559(5) 0.4150(4) 0.0524(3) 0.061(2) Uani 1 d . .
H19 H 0.1573(5) 0.3819(4) 0.0828(3) 0.073 Uiso 1 calc R .
C20 C 0.1492(6) 0.4847(4) 0.0621(4) 0.078(3) Uani 1 d . .
H20 H 0.1442(6) 0.5069(4) 0.0983(4) 0.094 Uiso 1 calc R .
C21 C 0.1515(6) 0.5134(4) 0.0064(4) 0.068(2) Uani 1 d . .
H21 H 0.1495(6) 0.5602(4) -0.0021(4) 0.081 Uiso 1 calc R .
C22 C 0.3226(5) 0.3458(3) -0.1378(3) 0.051(2) Uani 1 d . .
H22 H 0.3458(5) 0.3014(3) -0.1399(3) 0.062 Uiso 1 calc R .
C23 C 0.3615(5) 0.4034(4) -0.1582(3) 0.062(2) Uani 1 d . .
H23 H 0.4142(5) 0.4055(4) -0.1762(3) 0.075 Uiso 1 calc R .
C24 C 0.3067(5) 0.4563(4) -0.1465(3) 0.055(2) Uani 1 d . .
H24 H 0.3152(5) 0.5022(4) -0.1552(3) 0.066 Uiso 1 calc R .
C25 C -0.0547(5) 0.3659(4) -0.1699(3) 0.059(2) Uani 1 d . .
H25 H -0.0898(5) 0.3252(4) -0.1731(3) 0.070 Uiso 1 calc R .
C26 C -0.0873(6) 0.4240(4) -0.2044(3) 0.062(2) Uani 1 d . .
H26 H -0.1454(6) 0.4300(4) -0.2342(3) 0.075 Uiso 1 calc R .
C27 C -0.0137(6) 0.4711(4) -0.1844(3) 0.060(2) Uani 1 d . .
H27 H -0.0128(6) 0.5158(4) -0.1988(3) 0.072 Uiso 1 calc R .
C28 C 0.1953(7) 0.1068(4) -0.0291(4) 0.089(3) Uani 1 d . .
H28 H 0.2606(7) 0.1147(4) -0.0103(4) 0.107 Uiso 1 calc R .
C29 C 0.1492(8) 0.0423(4) -0.0322(5) 0.115(4) Uani 1 d . .
H29 H 0.1766(8) 0.0009(4) -0.0159(5) 0.138 Uiso 1 calc R .
C30 C 0.0564(7) 0.0540(4) -0.0641(4) 0.101(4) Uani 1 d . .
H30 H 0.0071(7) 0.0214(4) -0.0739(4) 0.121 Uiso 1 calc R .
C31 C -0.0767(5) 0.2998(4) -0.0270(3) 0.063(2) Uani 1 d . .
H31 H -0.0561(5) 0.3378(4) -0.0020(3) 0.075 Uiso 1 calc R .
C32 C -0.1695(6) 0.2738(5) -0.0406(4) 0.083(3) Uani 1 d . .
H32 H -0.2221(6) 0.2898(5) -0.0264(4) 0.100 Uiso 1 calc R .
C33 C -0.1684(5) 0.2200(4) -0.0790(4) 0.073(2) Uani 1 d . .
H33 H -0.2215(5) 0.1926(4) -0.0971(4) 0.087 Uiso 1 calc R .
C34 C 0.0879(6) 0.2522(4) -0.2207(4) 0.057(2) Uani 1 d . .
H34 H 0.1347(6) 0.2827(4) -0.2275(4) 0.068 Uiso 1 calc R .
C35 C 0.0213(6) 0.2182(4) -0.2671(4) 0.074(2) Uani 1 d . .
H35 H 0.0150(6) 0.2211(4) -0.3096(4) 0.089 Uiso 1 calc R .
C36 C -0.0323(6) 0.1800(4) -0.2374(4) 0.070(2) Uani 1 d . .
H36 H -0.0830(6) 0.1510(4) -0.2564(4) 0.084 Uiso 1 calc R .
C37 C 0.3942(5) 0.2434(3) -0.0112(3) 0.037(2) Uani 1 d . .
C38 C 0.4641(5) 0.2003(3) -0.0347(3) 0.0382(15) Uani 1 d . .
C39 C 0.4294(5) 0.1586(3) -0.0859(3) 0.050(2) Uani 1 d . .
H39 H 0.3635(5) 0.1579(3) -0.1058(3) 0.060 Uiso 1 calc R .
C40 C 0.4958(6) 0.1175(3) -0.1071(3) 0.056(2) Uani 1 d . .
H40 H 0.4743(6) 0.0907(3) -0.1424(3) 0.068 Uiso 1 calc R .
C41 C 0.5923(6) 0.1164(4) -0.0762(4) 0.065(2) Uani 1 d . .
H41 H 0.6356(6) 0.0883(4) -0.0902(4) 0.078 Uiso 1 calc R .
C42 C 0.6249(5) 0.1567(3) -0.0252(3) 0.058(2) Uani 1 d . .
H42 H 0.6903(5) 0.1561(3) -0.0044(3) 0.069 Uiso 1 calc R .
C43 C 0.5603(5) 0.1985(3) -0.0043(3) 0.046(2) Uani 1 d . .
H43 H 0.5827(5) 0.2256(3) 0.0307(3) 0.055 Uiso 1 calc R .
C44 C 0.2162(5) 0.2322(3) 0.0944(3) 0.043(2) Uani 1 d . .
C45 C 0.1577(5) 0.1812(3) 0.1199(3) 0.042(2) Uani 1 d . .
C46 C 0.1999(6) 0.1431(3) 0.1719(3) 0.055(2) Uani 1 d . .
H46 H 0.2655(6) 0.1492(3) 0.1910(3) 0.066 Uiso 1 calc R .
C47 C 0.1451(7) 0.0959(4) 0.1958(4) 0.075(3) Uani 1 d . .
H47 H 0.1739(7) 0.0703(4) 0.2308(4) 0.090 Uiso 1 calc R .
C48 C 0.0482(8) 0.0873(5) 0.1676(4) 0.090(3) Uani 1 d . .
H48 H 0.0113(8) 0.0561(5) 0.1837(4) 0.109 Uiso 1 calc R .
C49 C 0.0058(6) 0.1245(4) 0.1160(4) 0.086(3) Uani 1 d . .
H49 H -0.0599(6) 0.1184(4) 0.0971(4) 0.103 Uiso 1 calc R .
C50 C 0.0605(5) 0.1715(4) 0.0914(3) 0.060(2) Uani 1 d . .
H50 H 0.0316(5) 0.1963(4) 0.0559(3) 0.072 Uiso 1 calc R .
B1 B 0.4320(6) 0.4735(4) 0.1994(4) 0.047(2) Uani 1 d . .
H1A H 0.4241(6) 0.5205(4) 0.2128(4) 0.056 Uiso 1 calc R .
B2 B 0.6523(6) 0.1724(4) 0.1925(4) 0.046(2) Uani 1 d . .
H2A H 0.7066(6) 0.1405(4) 0.2066(4) 0.055 Uiso 1 calc R .
B3 B 0.1545(6) 0.4703(4) -0.1029(4) 0.051(2) Uani 1 d . .
H3A H 0.1589(6) 0.5190(4) -0.1130(4) 0.062 Uiso 1 calc R .
B4 B -0.0379(6) 0.1585(4) -0.1230(4) 0.059(3) Uani 1 d . .
H4A H -0.0893(6) 0.1253(4) -0.1403(4) 0.071 Uiso 1 calc R .

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 0.0340(2) 0.0343(2) 0.0346(2) -0.00115(15) 0.00437(15) 0.0000(2)
Eu2 0.0309(2) 0.0372(2) 0.0402(2) 0.0026(2) 0.00281(15) -0.0013(2)
O1 0.053(3) 0.046(3) 0.034(3) -0.007(2) 0.011(2) 0.007(2)
O2 0.035(3) 0.065(3) 0.052(3) -0.007(2) 0.009(2) -0.011(2)
O3 0.056(3) 0.060(3) 0.045(3) 0.014(2) 0.014(3) -0.003(2)
O4 0.034(3) 0.058(3) 0.052(3) 0.005(2) 0.003(2) 0.006(2)
N1 0.061(4) 0.039(3) 0.033(3) 0.001(2) 0.006(3) -0.003(3)
N2 0.045(4) 0.036(3) 0.047(4) 0.002(3) 0.008(3) -0.004(3)
N3 0.042(3) 0.039(3) 0.056(4) -0.003(3) 0.016(3) -0.005(3)
N4 0.041(3) 0.044(3) 0.042(4) -0.006(3) 0.006(3) 0.006(3)
N5 0.044(4) 0.041(3) 0.048(4) -0.004(3) 0.001(3) 0.002(3)
N6 0.043(3) 0.036(3) 0.038(3) -0.004(2) 0.005(3) -0.005(3)
N7 0.050(4) 0.040(3) 0.042(4) -0.003(3) -0.001(3) -0.003(3)
N8 0.056(4) 0.038(3) 0.043(4) -0.002(3) 0.005(3) 0.004(3)
N9 0.036(3) 0.046(3) 0.042(3) 0.004(3) 0.009(3) 0.001(3)
N10 0.038(3) 0.053(3) 0.042(4) -0.008(3) 0.005(3) 0.001(3)
N11 0.058(4) 0.040(3) 0.035(4) 0.004(2) 0.006(3) 0.005(3)
N12 0.051(4) 0.042(3) 0.039(4) 0.004(3) -0.003(3) 0.006(3)
N13 0.063(4) 0.052(4) 0.037(4) -0.006(3) 0.006(3) 0.001(3)
N14 0.052(4) 0.046(3) 0.056(4) -0.005(3) 0.006(3) 0.005(3)
N15 0.041(3) 0.041(3) 0.055(4) 0.007(3) 0.015(3) 0.003(3)
N16 0.047(4) 0.041(3) 0.047(4) 0.003(3) 0.011(3) -0.008(3)
N17 0.041(4) 0.043(3) 0.055(4) 0.000(3) -0.001(3) 0.002(3)
N18 0.053(4) 0.040(3) 0.053(4) 0.000(3) 0.005(3) 0.003(3)
N19 0.056(4) 0.044(3) 0.063(4) 0.008(3) -0.011(3) -0.007(3)
N20 0.059(4) 0.049(4) 0.061(4) 0.004(3) -0.008(3) -0.014(3)
N21 0.040(4) 0.055(4) 0.053(4) 0.003(3) 0.008(3) -0.001(3)
N22 0.040(4) 0.066(4) 0.052(4) 0.006(3) 0.006(3) -0.013(3)
N23 0.048(4) 0.050(3) 0.044(4) 0.000(3) 0.010(3) -0.005(3)
N24 0.045(4) 0.058(4) 0.046(4) -0.001(3) 0.001(3) -0.002(3)
C1 0.062(5) 0.052(4) 0.038(5) 0.004(3) 0.008(4) 0.000(4)
C2 0.075(6) 0.055(5) 0.051(5) 0.015(4) 0.005(4) 0.000(4)
C3 0.064(5) 0.036(4) 0.061(5) 0.007(4) 0.006(4) -0.001(4)
C4 0.061(5) 0.064(5) 0.051(5) -0.002(4) 0.019(4) -0.008(4)
C5 0.050(5) 0.093(6) 0.069(6) -0.014(5) 0.025(4) -0.004(5)
C6 0.048(5) 0.079(6) 0.063(6) -0.012(4) 0.009(4) 0.018(4)
C7 0.043(4) 0.051(4) 0.055(5) 0.002(4) 0.001(4) 0.001(4)
C8 0.047(5) 0.063(5) 0.041(5) -0.004(4) 0.000(4) -0.012(4)
C9 0.056(5) 0.042(4) 0.042(5) -0.007(3) 0.008(4) -0.020(4)
C10 0.068(6) 0.044(4) 0.067(6) -0.002(4) 0.000(4) -0.011(4)
C11 0.101(7) 0.042(4) 0.051(5) -0.006(4) -0.001(5) -0.010(5)
C12 0.093(7) 0.032(4) 0.060(6) -0.003(4) 0.007(5) 0.010(4)
C13 0.060(5) 0.066(5) 0.043(5) -0.001(4) 0.012(4) -0.013(4)
C14 0.049(5) 0.088(6) 0.071(6) -0.002(5) 0.020(5) -0.017(5)
C15 0.041(5) 0.083(6) 0.071(6) -0.008(5) 0.008(4) -0.004(4)
C16 0.059(5) 0.056(4) 0.045(5) -0.005(4) 0.013(4) -0.002(4)
C17 0.085(6) 0.064(5) 0.031(4) 0.001(4) 0.003(4) -0.002(5)
C18 0.076(6) 0.053(5) 0.043(5) 0.006(4) -0.004(4) 0.000(4)
C19 0.068(6) 0.071(5) 0.046(5) -0.007(4) 0.019(4) 0.005(4)
C20 0.081(7) 0.087(6) 0.071(7) -0.027(5) 0.025(5) 0.001(5)
C21 0.075(6) 0.046(4) 0.081(7) -0.028(4) 0.018(5) 0.002(4)
C22 0.041(4) 0.055(4) 0.059(5) 0.008(4) 0.013(4) 0.001(4)
C23 0.045(5) 0.085(6) 0.061(6) 0.009(4) 0.019(4) -0.010(4)
C24 0.052(5) 0.058(5) 0.053(5) 0.008(4) 0.010(4) -0.018(4)
C25 0.051(5) 0.053(4) 0.067(6) 0.003(4) 0.003(4) 0.002(4)
C26 0.054(5) 0.065(5) 0.058(6) -0.002(4) -0.005(4) 0.014(4)
C27 0.065(6) 0.051(4) 0.058(6) 0.014(4) 0.003(4) 0.018(4)
C28 0.084(7) 0.054(5) 0.103(8) 0.006(5) -0.028(6) -0.005(5)
C29 0.133(10) 0.045(5) 0.130(10) 0.021(5) -0.039(8) 0.002(6)
C30 0.118(9) 0.045(5) 0.114(9) 0.027(5) -0.019(7) -0.024(5)
C31 0.046(5) 0.079(5) 0.062(5) -0.004(4) 0.012(4) -0.003(4)
C32 0.041(5) 0.136(9) 0.076(7) -0.015(6) 0.023(5) -0.009(5)
C33 0.040(5) 0.110(7) 0.069(6) -0.009(5) 0.014(4) -0.025(5)
C34 0.057(5) 0.063(5) 0.055(5) 0.006(4) 0.022(4) 0.007(4)
C35 0.067(6) 0.111(7) 0.045(5) -0.008(5) 0.013(5) 0.000(5)
C36 0.057(5) 0.099(7) 0.041(5) -0.014(4) -0.012(4) 0.004(5)
C37 0.044(4) 0.036(3) 0.034(4) 0.007(3) 0.015(3) 0.003(3)
C38 0.049(4) 0.035(3) 0.033(4) 0.000(3) 0.015(3) -0.004(3)
C39 0.060(5) 0.042(4) 0.048(5) 0.001(3) 0.013(4) 0.002(4)
C40 0.092(6) 0.037(4) 0.046(5) -0.011(3) 0.028(5) -0.007(4)
C41 0.080(6) 0.054(5) 0.071(6) 0.001(4) 0.036(5) 0.016(5)
C42 0.046(5) 0.065(5) 0.068(6) 0.001(4) 0.023(4) 0.006(4)
C43 0.041(4) 0.054(4) 0.046(4) -0.007(3) 0.015(3) 0.000(4)
C44 0.048(4) 0.043(4) 0.039(4) -0.008(3) 0.015(4) 0.001(3)
C45 0.044(4) 0.044(4) 0.037(4) -0.004(3) 0.009(3) -0.005(3)
C46 0.065(5) 0.050(4) 0.050(5) 0.003(4) 0.011(4) 0.004(4)
C47 0.112(8) 0.061(5) 0.056(6) 0.016(4) 0.028(6) -0.001(6)
C48 0.133(10) 0.080(6) 0.072(7) -0.002(5) 0.051(7) -0.039(7)
C49 0.071(6) 0.101(7) 0.088(8) 0.002(6) 0.024(6) -0.035(6)
C50 0.053(5) 0.067(5) 0.060(5) 0.010(4) 0.012(4) -0.015(4)
B1 0.057(6) 0.035(4) 0.047(5) -0.003(4) 0.010(4) 0.003(4)
B2 0.049(5) 0.040(4) 0.046(5) 0.001(4) 0.006(4) 0.012(4)
B3 0.059(6) 0.042(5) 0.052(6) 0.005(4) 0.011(5) -0.004(4)
B4 0.043(5) 0.062(6) 0.064(7) 0.001(5) -0.001(5) -0.018(5)

_geom_special_details  ?

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 2.301(4) . ?
Eu1 O1 2.327(4) . ?
Eu1 N11 2.510(5) . ?
Eu1 N1 2.512(5) . ?
Eu1 N9 2.512(5) . ?
Eu1 N3 2.532(5) . ?
Eu1 N7 2.577(5) . ?
Eu1 N5 2.647(5) . ?
Eu2 O4 2.308(4) . ?
Eu2 O3 2.316(4) . ?
Eu2 N21 2.497(6) . ?
Eu2 N15 2.513(5) . ?
Eu2 N13 2.527(5) . ?
Eu2 N23 2.536(5) . ?
Eu2 N19 2.599(5) . ?
Eu2 N17 2.649(5) . ?
O1 C37 1.265(7) . ?
O2 C44 1.244(7) . ?
O3 C44 1.259(7) . ?
O4 C37 1.257(7) . ?
N1 C1 1.326(7) . ?
N1 N2 1.370(6) . ?
N2 C3 1.347(7) . ?
N2 B1 1.535(9) . ?
N3 C4 1.336(8) . ?
N3 N4 1.367(6) . ?
N4 C6 1.339(8) . ?
N4 B1 1.536(9) . ?
N5 C7 1.337(7) . ?
N5 N6 1.367(6) . ?
N6 C9 1.340(7) . ?
N6 B1 1.526(9) . ?
N7 C10 1.326(8) . ?
N7 N8 1.366(7) . ?
N8 C12 1.338(7) . ?
N8 B2 1.533(9) . ?
N9 C13 1.328(8) . ?
N9 N10 1.357(6) . ?
N10 C15 1.345(8) . ?
N10 B2 1.536(8) . ?
N11 C16 1.322(8) . ?
N11 N12 1.358(7) . ?
N12 C18 1.346(8) . ?
N12 B2 1.546(9) . ?
N13 C19 1.319(8) . ?
N13 N14 1.373(7) . ?
N14 C21 1.347(8) . ?
N14 B3 1.523(9) . ?
N15 C22 1.334(8) . ?
N15 N16 1.361(6) . ?
N16 C24 1.346(8) . ?
N16 B3 1.530(9) . ?
N17 C25 1.332(8) . ?
N17 N18 1.360(6) . ?
N18 C27 1.345(8) . ?
N18 B3 1.543(9) . ?
N19 C28 1.316(8) . ?
N19 N20 1.361(7) . ?
N20 C30 1.356(8) . ?
N20 B4 1.535(9) . ?
N21 C31 1.323(8) . ?
N21 N22 1.360(7) . ?
N22 C33 1.344(8) . ?
N22 B4 1.523(10) . ?
N23 C34 1.333(8) . ?
N23 N24 1.365(7) . ?
N24 C36 1.350(8) . ?
N24 B4 1.529(9) . ?
C1 C2 1.387(8) . ?
C2 C3 1.364(9) . ?
C4 C5 1.407(9) . ?
C5 C6 1.365(10) . ?
C7 C8 1.398(8) . ?
C8 C9 1.364(9) . ?
C10 C11 1.379(9) . ?
C11 C12 1.371(10) . ?
C13 C14 1.364(9) . ?
C14 C15 1.370(9) . ?
C16 C17 1.396(9) . ?
C17 C18 1.362(9) . ?
C19 C20 1.383(9) . ?
C20 C21 1.368(10) . ?
C22 C23 1.376(9) . ?
C23 C24 1.354(9) . ?
C25 C26 1.383(9) . ?
C26 C27 1.379(9) . ?
C28 C29 1.410(10) . ?
C29 C30 1.353(11) . ?
C31 C32 1.373(9) . ?
C32 C33 1.356(10) . ?
C34 C35 1.385(9) . ?
C35 C36 1.345(10) . ?
C37 C38 1.486(8) . ?
C38 C43 1.366(8) . ?
C38 C39 1.390(8) . ?
C39 C40 1.401(9) . ?
C40 C41 1.372(9) . ?
C41 C42 1.365(9) . ?
C42 C43 1.387(8) . ?
C44 C45 1.491(8) . ?
C45 C46 1.381(8) . ?
C45 C50 1.382(9) . ?
C46 C47 1.392(9) . ?
C47 C48 1.373(11) . ?
C48 C49 1.367(11) . ?
C49 C50 1.395(9) . ?

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 O1 81.6(2) . . ?
O2 Eu1 N11 99.7(2) . . ?
O1 Eu1 N11 139.0(2) . . ?
O2 Eu1 N1 106.6(2) . . ?
O1 Eu1 N1 74.3(2) . . ?
N11 Eu1 N1 140.9(2) . . ?
O2 Eu1 N9 145.6(2) . . ?
O1 Eu1 N9 80.0(2) . . ?
N11 Eu1 N9 76.4(2) . . ?
N1 Eu1 N9 96.1(2) . . ?
O2 Eu1 N3 72.4(2) . . ?
O1 Eu1 N3 131.4(2) . . ?
N11 Eu1 N3 86.5(2) . . ?
N1 Eu1 N3 74.9(2) . . ?
N9 Eu1 N3 139.9(2) . . ?
O2 Eu1 N7 73.1(2) . . ?
O1 Eu1 N7 74.4(2) . . ?
N11 Eu1 N7 67.1(2) . . ?
N1 Eu1 N7 148.3(2) . . ?
N9 Eu1 N7 74.0(2) . . ?
N3 Eu1 N7 131.6(2) . . ?
O2 Eu1 N5 142.8(2) . . ?
O1 Eu1 N5 129.9(2) . . ?
N11 Eu1 N5 70.4(2) . . ?
N1 Eu1 N5 71.2(2) . . ?
N9 Eu1 N5 68.9(2) . . ?
N3 Eu1 N5 71.2(2) . . ?
N7 Eu1 N5 128.5(2) . . ?
O4 Eu2 O3 80.6(2) . . ?
O4 Eu2 N21 144.6(2) . . ?
O3 Eu2 N21 79.6(2) . . ?
O4 Eu2 N15 72.7(2) . . ?
O3 Eu2 N15 130.3(2) . . ?
N21 Eu2 N15 141.1(2) . . ?
O4 Eu2 N13 107.7(2) . . ?
O3 Eu2 N13 74.0(2) . . ?
N21 Eu2 N13 94.5(2) . . ?
N15 Eu2 N13 75.4(2) . . ?
O4 Eu2 N23 100.9(2) . . ?
O3 Eu2 N23 140.3(2) . . ?
N21 Eu2 N23 77.1(2) . . ?
N15 Eu2 N23 86.4(2) . . ?
N13 Eu2 N23 139.2(2) . . ?
O4 Eu2 N19 73.4(2) . . ?
O3 Eu2 N19 75.8(2) . . ?
N21 Eu2 N19 73.5(2) . . ?
N15 Eu2 N19 131.3(2) . . ?
N13 Eu2 N19 149.0(2) . . ?
N23 Eu2 N19 67.0(2) . . ?
O4 Eu2 N17 142.2(2) . . ?
O3 Eu2 N17 131.1(2) . . ?
N21 Eu2 N17 70.8(2) . . ?
N15 Eu2 N17 70.4(2) . . ?
N13 Eu2 N17 70.7(2) . . ?
N23 Eu2 N17 68.9(2) . . ?
N19 Eu2 N17 127.9(2) . . ?
C37 O1 Eu1 149.1(4) . . ?
C44 O2 Eu1 154.7(5) . . ?
C44 O3 Eu2 153.6(4) . . ?
C37 O4 Eu2 150.7(4) . . ?
C1 N1 N2 105.6(5) . . ?
C1 N1 Eu1 130.1(4) . . ?
N2 N1 Eu1 124.2(4) . . ?
C3 N2 N1 109.4(6) . . ?
C3 N2 B1 127.4(6) . . ?
N1 N2 B1 123.3(5) . . ?
C4 N3 N4 105.3(5) . . ?
C4 N3 Eu1 130.0(4) . . ?
N4 N3 Eu1 124.7(4) . . ?
C6 N4 N3 109.8(6) . . ?
C6 N4 B1 128.0(6) . . ?
N3 N4 B1 122.2(5) . . ?
C7 N5 N6 105.2(5) . . ?
C7 N5 Eu1 131.1(4) . . ?
N6 N5 Eu1 123.5(4) . . ?
C9 N6 N5 110.4(5) . . ?
C9 N6 B1 129.2(6) . . ?
N5 N6 B1 120.4(5) . . ?
C10 N7 N8 105.7(5) . . ?
C10 N7 Eu1 129.0(5) . . ?
N8 N7 Eu1 123.9(4) . . ?
C12 N8 N7 109.7(6) . . ?
C12 N8 B2 130.0(6) . . ?
N7 N8 B2 120.2(5) . . ?
C13 N9 N10 105.7(5) . . ?
C13 N9 Eu1 129.5(5) . . ?
N10 N9 Eu1 124.7(4) . . ?
C15 N10 N9 109.1(6) . . ?
C15 N10 B2 128.4(6) . . ?
N9 N10 B2 122.4(5) . . ?
C16 N11 N12 106.1(6) . . ?
C16 N11 Eu1 129.4(5) . . ?
N12 N11 Eu1 123.9(4) . . ?
C18 N12 N11 109.9(6) . . ?
C18 N12 B2 127.2(6) . . ?
N11 N12 B2 122.9(5) . . ?
C19 N13 N14 105.9(6) . . ?
C19 N13 Eu2 129.5(5) . . ?
N14 N13 Eu2 124.0(4) . . ?
C21 N14 N13 108.8(6) . . ?
C21 N14 B3 128.0(7) . . ?
N13 N14 B3 123.0(6) . . ?
C22 N15 N16 105.5(5) . . ?
C22 N15 Eu2 129.2(4) . . ?
N16 N15 Eu2 124.9(4) . . ?
C24 N16 N15 109.7(5) . . ?
C24 N16 B3 127.8(6) . . ?
N15 N16 B3 122.3(5) . . ?
C25 N17 N18 105.1(5) . . ?
C25 N17 Eu2 130.5(4) . . ?
N18 N17 Eu2 124.1(4) . . ?
C27 N18 N17 110.4(6) . . ?
C27 N18 B3 130.0(6) . . ?
N17 N18 B3 119.5(5) . . ?
C28 N19 N20 106.0(6) . . ?
C28 N19 Eu2 131.0(5) . . ?
N20 N19 Eu2 122.7(4) . . ?
C30 N20 N19 110.0(6) . . ?
C30 N20 B4 128.7(7) . . ?
N19 N20 B4 120.8(6) . . ?
C31 N21 N22 106.5(6) . . ?
C31 N21 Eu2 128.4(5) . . ?
N22 N21 Eu2 124.7(4) . . ?
C33 N22 N21 108.9(6) . . ?
C33 N22 B4 128.8(7) . . ?
N21 N22 B4 122.2(6) . . ?
C34 N23 N24 106.0(6) . . ?
C34 N23 Eu2 129.7(5) . . ?
N24 N23 Eu2 123.4(4) . . ?
C36 N24 N23 109.0(6) . . ?
C36 N24 B4 128.8(7) . . ?
N23 N24 B4 122.3(6) . . ?
N1 C1 C2 111.6(6) . . ?
C3 C2 C1 104.4(6) . . ?
N2 C3 C2 109.0(6) . . ?
N3 C4 C5 111.5(7) . . ?
C6 C5 C4 103.3(7) . . ?
N4 C6 C5 110.0(7) . . ?
N5 C7 C8 111.1(6) . . ?
C9 C8 C7 104.5(6) . . ?
N6 C9 C8 108.8(6) . . ?
N7 C10 C11 111.4(7) . . ?
C12 C11 C10 104.7(6) . . ?
N8 C12 C11 108.5(7) . . ?
N9 C13 C14 112.1(7) . . ?
C13 C14 C15 104.1(7) . . ?
N10 C15 C14 109.0(7) . . ?
N11 C16 C17 110.9(7) . . ?
C18 C17 C16 104.7(7) . . ?
N12 C18 C17 108.5(7) . . ?
N13 C19 C20 111.9(7) . . ?
C21 C20 C19 104.1(7) . . ?
N14 C21 C20 109.2(7) . . ?
N15 C22 C23 111.0(6) . . ?
C24 C23 C22 105.4(7) . . ?
N16 C24 C23 108.4(6) . . ?
N17 C25 C26 112.1(7) . . ?
C27 C26 C25 104.1(7) . . ?
N18 C27 C26 108.3(6) . . ?
N19 C28 C29 110.8(8) . . ?
C30 C29 C28 104.8(7) . . ?
C29 C30 N20 108.3(8) . . ?
N21 C31 C32 110.5(7) . . ?
C33 C32 C31 105.5(7) . . ?
N22 C33 C32 108.5(7) . . ?
N23 C34 C35 110.6(7) . . ?
C36 C35 C34 105.3(7) . . ?
C35 C36 N24 109.1(7) . . ?
O4 C37 O1 123.1(6) . . ?
O4 C37 C38 118.2(6) . . ?
O1 C37 C38 118.7(6) . . ?
C43 C38 C39 120.1(6) . . ?
C43 C38 C37 120.7(6) . . ?
C39 C38 C37 119.1(6) . . ?
C38 C39 C40 118.5(7) . . ?
C41 C40 C39 120.7(7) . . ?
C42 C41 C40 120.0(7) . . ?
C41 C42 C43 120.0(7) . . ?
C38 C43 C42 120.7(7) . . ?
O2 C44 O3 125.1(7) . . ?
O2 C44 C45 118.1(6) . . ?
O3 C44 C45 116.8(6) . . ?
C46 C45 C50 119.4(7) . . ?
C46 C45 C44 120.6(6) . . ?
C50 C45 C44 120.0(6) . . ?
C45 C46 C47 120.5(7) . . ?
C48 C47 C46 119.6(8) . . ?
C47 C48 C49 120.4(9) . . ?
C48 C49 C50 120.3(9) . . ?
C45 C50 C49 119.8(7) . . ?
N6 B1 N4 108.6(5) . . ?
N6 B1 N2 110.0(6) . . ?
N4 B1 N2 110.6(6) . . ?
N8 B2 N10 108.9(6) . . ?
N8 B2 N12 108.1(6) . . ?
N10 B2 N12 109.8(5) . . ?
N14 B3 N16 111.8(6) . . ?
N14 B3 N18 108.2(6) . . ?
N16 B3 N18 109.2(6) . . ?
N22 B4 N24 111.4(6) . . ?
N22 B4 N20 109.1(7) . . ?
N24 B4 N20 108.1(6) . . ?

_refine_diff_density_max    0.400
_refine_diff_density_min   -0.923
_refine_diff_density_rms    0.090
#===END
COMPOUND 4
data_roy4rn

_database_code_CSD	157718


_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C46 H40 B2 Eu2 N12 O8'
_chemical_formula_weight          1214.44
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'Eu'  'Eu'  -0.1578   3.6682
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'B'  'B'   0.0013   0.0007
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'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'

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1

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

_cell_length_a                    12.659(5)
_cell_length_b                    17.638(8)
_cell_length_c                    11.937(6)
_cell_angle_alpha                 105.470(10)
_cell_angle_beta                  102.25(2)
_cell_angle_gamma                 75.64(2)
_cell_volume                      2457.8(19)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     15073
_cell_measurement_theta_min       1.22
_cell_measurement_theta_max       25.19

_exptl_crystal_description        irregular
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.45
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.3
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.641
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1200
_exptl_absorpt_coefficient_mu     2.593
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
cell parameters from post-refinement of complete data set
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.7107
_diffrn_radiation_type            MoKa
_diffrn_radiation_source          'rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Rigaku R-Axis II area detector'
_diffrn_measurement_method        'image-plate scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             15073
_diffrn_reflns_av_R_equivalents   0.0443
_diffrn_reflns_av_sigmaI/netI     0.0475
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          1.22
_diffrn_reflns_theta_max          25.19
_reflns_number_total              7912
_reflns_number_observed           7454
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'R-Axis II software'
_computing_cell_refinement        'R-Axis II software'
_computing_data_reduction         TeXsan
_computing_structure_solution     TeXsan
_computing_structure_refinement   'SHELXL-93'
_computing_molecular_graphics     ORTEP
_computing_publication_material   ?

_refine_special_details  ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[s^2^(Fo^2^)+( 0.0145P)^2^+7.2000P] 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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7912
_refine_ls_number_parameters      631
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0456
_refine_ls_R_factor_obs           0.0409
_refine_ls_wR_factor_all          0.0887
_refine_ls_wR_factor_obs          0.0861
_refine_ls_goodness_of_fit_all    1.209
_refine_ls_goodness_of_fit_obs    1.212
_refine_ls_restrained_S_all       1.209
_refine_ls_restrained_S_obs       1.212
_refine_ls_shift/esd_max          0.002
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Eu1A Eu 0.42912(2) 0.11309(2) 0.05414(3) 0.03503(9) Uani 1 d . .
O1A O 0.5793(3) 0.0485(2) -0.0389(4) 0.0442(11) Uani 1 d . .
O2A O 0.3413(4) 0.0523(2) -0.1276(4) 0.0470(11) Uani 1 d . .
O3A O 0.3032(4) 0.0575(3) 0.1149(5) 0.0558(13) Uani 1 d . .
O4A O 0.5544(4) 0.0634(2) 0.2076(4) 0.0490(11) Uani 1 d . .
N1A N 0.2701(4) 0.2250(3) 0.0999(5) 0.0419(13) Uani 1 d . .
N2A N 0.2683(4) 0.3038(3) 0.1029(5) 0.0440(13) Uani 1 d . .
N3A N 0.5144(4) 0.2298(3) 0.1723(5) 0.0424(13) Uani 1 d . .
N4A N 0.4711(4) 0.3072(3) 0.1650(5) 0.0455(13) Uani 1 d . .
N5A N 0.4140(5) 0.2067(3) -0.0816(5) 0.0482(14) Uani 1 d . .
N6A N 0.3882(4) 0.2878(3) -0.0477(5) 0.0442(13) Uani 1 d . .
C1A C 0.1734(5) 0.2242(4) 0.1239(6) 0.050(2) Uani 1 d . .
H1A H 0.1517(5) 0.1785(4) 0.1282(6) 0.060 Uiso 1 calc R .
C2A C 0.1086(6) 0.3010(4) 0.1418(7) 0.063(2) Uani 1 d . .
H2A H 0.0370(6) 0.3165(4) 0.1591(7) 0.076 Uiso 1 calc R .
C3A C 0.1730(6) 0.3489(4) 0.1285(7) 0.053(2) Uani 1 d . .
H3A H 0.1528(6) 0.4042(4) 0.1363(7) 0.064 Uiso 1 calc R .
C4A C 0.6058(5) 0.2335(4) 0.2509(6) 0.050(2) Uani 1 d . .
H4A H 0.6539(5) 0.1889(4) 0.2733(6) 0.060 Uiso 1 calc R .
C5A C 0.6205(6) 0.3111(5) 0.2949(7) 0.059(2) Uani 1 d . .
H5A H 0.6777(6) 0.3289(5) 0.3509(7) 0.071 Uiso 1 calc R .
C6A C 0.5335(5) 0.3559(4) 0.2388(6) 0.052(2) Uani 1 d . .
H6A H 0.5195(5) 0.4115(4) 0.2498(6) 0.062 Uiso 1 calc R .
C7A C 0.4273(7) 0.1911(5) -0.1943(7) 0.067(2) Uani 1 d . .
H7A H 0.4445(7) 0.1397(5) -0.2408(7) 0.081 Uiso 1 calc R .
C8A C 0.4126(8) 0.2602(6) -0.2331(8) 0.077(3) Uani 1 d . .
H8A H 0.4187(8) 0.2649(6) -0.3072(8) 0.092 Uiso 1 calc R .
C9A C 0.3869(6) 0.3206(5) -0.1379(8) 0.063(2) Uani 1 d . .
H9A H 0.3712(6) 0.3753(5) -0.1358(8) 0.075 Uiso 1 calc R .
C10A C 0.6693(6) 0.0173(4) -0.0767(6) 0.047(2) Uani 1 d . .
C11A C 0.7488(6) 0.0684(4) -0.0710(6) 0.050(2) Uani 1 d . .
C12A C 0.8506(7) 0.0345(6) -0.1024(9) 0.085(3) Uani 1 d . .
H12A H 0.8697(7) -0.0207(6) -0.1313(9) 0.103 Uiso 1 calc R .
C13A C 0.9252(9) 0.0823(8) -0.0913(11) 0.107(4) Uani 1 d . .
H13A H 0.9942(9) 0.0593(8) -0.1135(11) 0.128 Uiso 1 calc R .
C14A C 0.8984(10) 0.1630(8) -0.0479(9) 0.098(4) Uani 1 d . .
H14A H 0.9497(10) 0.1946(8) -0.0391(9) 0.118 Uiso 1 calc R .
C15A C 0.7991(11) 0.1967(7) -0.0179(9) 0.101(4) Uani 1 d . .
H15A H 0.7819(11) 0.2520(7) 0.0109(9) 0.121 Uiso 1 calc R .
C16A C 0.7198(8) 0.1512(5) -0.0285(8) 0.072(2) Uani 1 d . .
H16A H 0.6503(8) 0.1753(5) -0.0080(8) 0.086 Uiso 1 calc R .
C17A C 0.3652(5) -0.0057(4) -0.2129(6) 0.0415(15) Uani 1 d . .
C18A C 0.2911(5) -0.0043(3) -0.3282(6) 0.0394(14) Uani 1 d . .
C19A C 0.1889(6) 0.0453(4) -0.3325(7) 0.053(2) Uani 1 d . .
H19A H 0.1665(6) 0.0786(4) -0.2633(7) 0.063 Uiso 1 calc R .
C20A C 0.1185(7) 0.0469(5) -0.4380(8) 0.067(2) Uani 1 d . .
H20A H 0.0484(7) 0.0796(5) -0.4392(8) 0.081 Uiso 1 calc R .
C21A C 0.1523(7) 0.0001(5) -0.5404(7) 0.068(2) Uani 1 d . .
H21A H 0.1050(7) 0.0014(5) -0.6114(7) 0.081 Uiso 1 calc R .
C22A C 0.2547(7) -0.0485(5) -0.5396(7) 0.062(2) Uani 1 d . .
H22A H 0.2782(7) -0.0792(5) -0.6097(7) 0.074 Uiso 1 calc R .
C23A C 0.3233(6) -0.0513(4) -0.4327(7) 0.056(2) Uani 1 d . .
H23A H 0.3923(6) -0.0855(4) -0.4315(7) 0.067 Uiso 1 calc R .
B1A B 0.3653(7) 0.3301(4) 0.0767(7) 0.048(2) Uani 1 d . .
H1A' H 0.3478(7) 0.3884(4) 0.0842(7) 0.058 Uiso 1 calc R .
Eu1B Eu 0.08547(2) 0.56204(2) 0.45292(2) 0.02805(8) Uani 1 d . .
O1B O -0.0828(3) 0.5883(2) 0.5162(4) 0.0367(9) Uani 1 d . .
O2B O 0.1417(4) 0.5529(3) 0.6488(4) 0.0428(10) Uani 1 d . .
O3B O 0.2173(4) 0.4410(2) 0.4254(4) 0.0457(11) Uani 1 d . .
O4B O -0.0202(3) 0.4931(2) 0.2893(4) 0.0400(10) Uani 1 d . .
N1B N 0.2535(4) 0.5928(3) 0.4076(4) 0.0394(12) Uani 1 d . .
N2B N 0.2593(4) 0.6674(3) 0.3982(5) 0.0401(12) Uani 1 d . .
N3B N 0.0141(4) 0.6542(3) 0.3118(5) 0.0408(12) Uani 1 d . .
N4B N 0.0598(4) 0.7167(3) 0.3140(4) 0.0390(12) Uani 1 d . .
N5B N 0.0984(4) 0.7036(3) 0.5707(5) 0.0419(12) Uani 1 d . .
N6B N 0.1276(4) 0.7596(3) 0.5293(4) 0.0374(12) Uani 1 d . .
C1B C 0.3546(5) 0.5487(4) 0.4037(6) 0.050(2) Uani 1 d . .
H1B H 0.3743(5) 0.4949(4) 0.4072(6) 0.059 Uiso 1 calc R .
C2B C 0.4280(6) 0.5930(4) 0.3935(7) 0.053(2) Uani 1 d . .
H2B H 0.5031(6) 0.5759(4) 0.3900(7) 0.064 Uiso 1 calc R .
C3B C 0.3632(6) 0.6681(4) 0.3899(6) 0.049(2) Uani 1 d . .
H3B H 0.3875(6) 0.7120(4) 0.3829(6) 0.059 Uiso 1 calc R .
C4B C -0.0770(6) 0.6602(4) 0.2335(6) 0.052(2) Uani 1 d . .
H4B H -0.1251(6) 0.6247(4) 0.2129(6) 0.062 Uiso 1 calc R .
C5B C -0.0910(7) 0.7258(4) 0.1868(7) 0.064(2) Uani 1 d . .
H5B H -0.1486(7) 0.7433(4) 0.1308(7) 0.077 Uiso 1 calc R .
C6B C -0.0025(6) 0.7597(4) 0.2403(6) 0.056(2) Uani 1 d . .
H6B H 0.0117(6) 0.8056(4) 0.2271(6) 0.068 Uiso 1 calc R .
C7B C 0.0748(7) 0.7419(4) 0.6773(6) 0.058(2) Uani 1 d . .
H7B H 0.0527(7) 0.7185(4) 0.7272(6) 0.070 Uiso 1 calc R .
C8B C 0.0872(7) 0.8209(4) 0.7050(7) 0.064(2) Uani 1 d . .
H8B H 0.0748(7) 0.8596(4) 0.7736(7) 0.077 Uiso 1 calc R .
C9B C 0.1217(5) 0.8294(4) 0.6086(6) 0.046(2) Uani 1 d . .
H9B H 0.1381(5) 0.8758(4) 0.5999(6) 0.055 Uiso 1 calc R .
C10B C -0.1775(5) 0.6088(3) 0.5468(5) 0.0338(13) Uani 1 d . .
C11B C -0.2418(5) 0.6915(3) 0.5492(5) 0.0357(13) Uani 1 d . .
C12B C -0.3432(6) 0.7150(4) 0.5876(6) 0.050(2) Uani 1 d . .
H12B H -0.3721(6) 0.6780(4) 0.6085(6) 0.060 Uiso 1 calc R .
C13B C -0.4011(7) 0.7925(5) 0.5951(8) 0.068(2) Uani 1 d . .
H13B H -0.4685(7) 0.8083(5) 0.6226(8) 0.082 Uiso 1 calc R .
C14B C -0.3601(7) 0.8463(5) 0.5623(8) 0.075(3) Uani 1 d . .
H14B H -0.3991(7) 0.8990(5) 0.5693(8) 0.091 Uiso 1 calc R .
C15B C -0.2631(7) 0.8239(4) 0.5195(9) 0.078(3) Uani 1 d . .
H15B H -0.2378(7) 0.8604(4) 0.4935(9) 0.094 Uiso 1 calc R .
C16B C -0.2014(6) 0.7458(4) 0.5146(7) 0.057(2) Uani 1 d . .
H16B H -0.1335(6) 0.7307(4) 0.4882(7) 0.069 Uiso 1 calc R .
C17B C 0.1051(5) 0.5347(3) 0.7269(5) 0.0347(13) Uani 1 d . .
C18B C 0.1698(6) 0.5489(4) 0.8490(5) 0.042(2) Uani 1 d . .
C19B C 0.1247(7) 0.5471(4) 0.9446(6) 0.055(2) Uani 1 d . .
H19B H 0.0552(7) 0.5352(4) 0.9345(6) 0.066 Uiso 1 calc R .
C20B C 0.1880(10) 0.5639(5) 1.0571(7) 0.086(3) Uani 1 d . .
H20B H 0.1572(10) 0.5662(5) 1.1224(7) 0.103 Uiso 1 calc R .
C21B C 0.2901(11) 0.5765(6) 1.0739(9) 0.101(4) Uani 1 d . .
H21B H 0.3309(11) 0.5845(6) 1.1491(9) 0.122 Uiso 1 calc R .
C22B C 0.3347(9) 0.5778(7) 0.9792(10) 0.099(4) Uani 1 d . .
H22B H 0.4055(9) 0.5878(7) 0.9906(10) 0.119 Uiso 1 calc R .
C23B C 0.2746(7) 0.5642(5) 0.8665(7) 0.069(2) Uani 1 d . .
H23B H 0.3050(7) 0.5654(5) 0.8027(7) 0.083 Uiso 1 calc R .
B1B B 0.1612(6) 0.7379(4) 0.4059(6) 0.038(2) Uani 1 d . .
H1B' H 0.1817(6) 0.7843(4) 0.3921(6) 0.046 Uiso 1 calc R .

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
Eu1A 0.0290(2) 0.0272(2) 0.0436(2) 0.00587(13) 0.00169(13) -0.00175(12)
O1A 0.027(2) 0.043(2) 0.057(3) 0.007(2) 0.012(2) 0.002(2)
O2A 0.047(3) 0.035(2) 0.048(3) 0.004(2) -0.007(2) -0.007(2)
O3A 0.056(3) 0.035(3) 0.081(4) 0.014(2) 0.023(3) -0.005(2)
O4A 0.048(3) 0.039(2) 0.048(3) 0.010(2) -0.006(2) 0.001(2)
N1A 0.031(3) 0.032(3) 0.058(4) 0.009(2) 0.005(2) -0.002(2)
N2A 0.039(3) 0.034(3) 0.056(4) 0.008(2) 0.006(2) -0.005(2)
N3A 0.033(3) 0.038(3) 0.051(3) 0.010(2) -0.006(2) -0.010(2)
N4A 0.043(3) 0.037(3) 0.054(3) 0.007(2) 0.000(3) -0.013(2)
N5A 0.054(4) 0.040(3) 0.047(3) 0.009(3) 0.006(3) -0.007(3)
N6A 0.034(3) 0.040(3) 0.058(4) 0.022(3) -0.005(2) -0.005(2)
C1A 0.031(4) 0.054(4) 0.066(5) 0.021(4) 0.010(3) -0.002(3)
C2A 0.047(5) 0.053(4) 0.090(6) 0.019(4) 0.029(4) 0.006(4)
C3A 0.041(4) 0.038(4) 0.070(5) 0.009(3) 0.014(3) 0.014(3)
C4A 0.040(4) 0.063(4) 0.046(4) 0.014(3) -0.005(3) -0.016(3)
C5A 0.053(5) 0.065(5) 0.054(5) 0.008(4) -0.011(3) -0.026(4)
C6A 0.039(4) 0.043(4) 0.067(5) -0.003(3) 0.005(3) -0.018(3)
C7A 0.083(6) 0.068(5) 0.054(5) 0.011(4) 0.017(4) -0.022(4)
C8A 0.092(7) 0.097(7) 0.059(5) 0.036(5) 0.006(5) -0.033(5)
C9A 0.056(5) 0.062(5) 0.078(6) 0.041(5) -0.005(4) -0.015(4)
C10A 0.046(4) 0.039(4) 0.059(4) 0.020(3) 0.004(3) -0.008(3)
C11A 0.049(4) 0.057(4) 0.052(4) 0.019(3) 0.013(3) -0.012(3)
C12A 0.067(6) 0.087(6) 0.124(9) 0.038(6) 0.038(6) -0.019(5)
C13A 0.073(7) 0.133(10) 0.142(11) 0.051(9) 0.040(7) -0.028(7)
C14A 0.105(9) 0.138(10) 0.087(7) 0.040(7) 0.007(6) -0.081(8)
C15A 0.143(11) 0.089(7) 0.089(8) 0.003(6) 0.028(7) -0.069(8)
C16A 0.089(7) 0.058(5) 0.077(6) 0.005(4) 0.023(5) -0.030(5)
C17A 0.039(4) 0.032(3) 0.051(4) 0.014(3) -0.007(3) -0.009(3)
C18A 0.038(4) 0.030(3) 0.047(4) 0.012(3) -0.003(3) -0.006(3)
C19A 0.050(4) 0.047(4) 0.061(5) 0.018(3) 0.001(3) -0.012(3)
C20A 0.055(5) 0.070(5) 0.073(6) 0.029(5) -0.020(4) -0.017(4)
C21A 0.076(6) 0.068(5) 0.062(5) 0.028(4) -0.026(4) -0.039(5)
C22A 0.075(6) 0.061(5) 0.045(4) 0.009(4) -0.005(4) -0.022(4)
C23A 0.053(5) 0.050(4) 0.060(5) 0.010(4) 0.006(4) -0.009(3)
B1A 0.051(5) 0.023(3) 0.065(5) 0.009(3) 0.001(4) -0.007(3)
Eu1B 0.0285(2) 0.02868(15) 0.0290(2) 0.00861(11) 0.00356(11) -0.00804(11)
O1B 0.025(2) 0.040(2) 0.041(2) 0.008(2) 0.009(2) 0.001(2)
O2B 0.049(3) 0.053(3) 0.031(2) 0.015(2) -0.005(2) -0.022(2)
O3B 0.043(3) 0.034(2) 0.067(3) 0.016(2) 0.019(2) -0.004(2)
O4B 0.044(3) 0.041(2) 0.036(2) 0.007(2) 0.000(2) -0.018(2)
N1B 0.038(3) 0.040(3) 0.043(3) 0.009(2) 0.006(2) -0.013(2)
N2B 0.038(3) 0.045(3) 0.043(3) 0.011(2) 0.006(2) -0.018(2)
N3B 0.041(3) 0.038(3) 0.044(3) 0.018(2) -0.007(2) -0.013(2)
N4B 0.046(3) 0.036(3) 0.037(3) 0.014(2) 0.003(2) -0.009(2)
N5B 0.051(3) 0.038(3) 0.040(3) 0.006(2) 0.010(2) -0.017(2)
N6B 0.040(3) 0.031(3) 0.039(3) 0.005(2) 0.000(2) -0.010(2)
C1B 0.036(4) 0.055(4) 0.053(4) 0.005(3) 0.007(3) -0.008(3)
C2B 0.031(4) 0.063(5) 0.067(5) 0.009(4) 0.012(3) -0.013(3)
C3B 0.048(4) 0.062(4) 0.048(4) 0.009(3) 0.011(3) -0.030(4)
C4B 0.050(4) 0.047(4) 0.054(4) 0.021(3) -0.017(3) -0.012(3)
C5B 0.072(6) 0.057(4) 0.058(5) 0.029(4) -0.022(4) -0.010(4)
C6B 0.072(5) 0.050(4) 0.048(4) 0.025(3) -0.008(4) -0.015(4)
C7B 0.082(6) 0.052(4) 0.044(4) -0.001(3) 0.024(4) -0.018(4)
C8B 0.070(6) 0.047(4) 0.059(5) -0.014(4) 0.016(4) -0.006(4)
C9B 0.047(4) 0.035(3) 0.051(4) 0.004(3) 0.001(3) -0.010(3)
C10B 0.025(3) 0.035(3) 0.035(3) 0.007(2) -0.002(2) -0.001(2)
C11B 0.037(4) 0.035(3) 0.034(3) 0.010(3) 0.004(2) -0.004(3)
C12B 0.044(4) 0.049(4) 0.063(5) 0.022(3) 0.026(3) 0.002(3)
C13B 0.063(6) 0.058(5) 0.085(6) 0.025(4) 0.040(4) 0.021(4)
C14B 0.078(7) 0.039(4) 0.103(7) 0.017(4) 0.028(5) 0.011(4)
C15B 0.064(6) 0.045(4) 0.137(9) 0.036(5) 0.034(5) -0.001(4)
C16B 0.040(4) 0.042(4) 0.099(6) 0.023(4) 0.026(4) -0.005(3)
C17B 0.037(4) 0.028(3) 0.035(3) 0.007(2) 0.000(3) -0.004(2)
C18B 0.058(4) 0.034(3) 0.030(3) 0.008(3) -0.004(3) -0.012(3)
C19B 0.065(5) 0.055(4) 0.037(4) 0.015(3) 0.003(3) 0.003(4)
C20B 0.140(10) 0.061(5) 0.036(4) 0.012(4) 0.002(5) 0.010(6)
C21B 0.135(10) 0.093(7) 0.052(6) 0.017(5) -0.049(7) -0.032(7)
C22B 0.094(8) 0.119(9) 0.082(7) 0.033(6) -0.043(6) -0.057(7)
C23B 0.074(6) 0.091(6) 0.050(5) 0.023(4) -0.015(4) -0.043(5)
B1B 0.044(4) 0.032(3) 0.045(4) 0.013(3) 0.005(3) -0.015(3)

_geom_special_details ?

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
Eu1A O1A 2.300(4) . ?
Eu1A O2A 2.328(4) . ?
Eu1A O4A 2.361(4) . ?
Eu1A O3A 2.381(5) . ?
Eu1A N1A 2.483(5) . ?
Eu1A N3A 2.510(5) . ?
Eu1A N5A 2.555(6) . ?
Eu1A O1A 2.833(4) 2_655 ?
Eu1A C10A 2.968(7) 2_655 ?
Eu1A Eu1A 3.936(2) 2_655 ?
O1A C10A 1.257(8) . ?
O1A Eu1A 2.833(4) 2_655 ?
O2A C17A 1.263(7) . ?
O3A C10A 1.261(7) 2_655 ?
O4A C17A 1.253(7) 2_655 ?
N1A C1A 1.320(8) . ?
N1A N2A 1.375(7) . ?
N2A C3A 1.316(8) . ?
N2A B1A 1.531(9) . ?
N3A C4A 1.329(8) . ?
N3A N4A 1.358(7) . ?
N4A C6A 1.332(8) . ?
N4A B1A 1.557(9) . ?
N5A C7A 1.338(9) . ?
N5A N6A 1.354(7) . ?
N6A C9A 1.346(9) . ?
N6A B1A 1.527(10) . ?
C1A C2A 1.386(9) . ?
C2A C3A 1.369(10) . ?
C4A C5A 1.374(10) . ?
C5A C6A 1.350(10) . ?
C7A C8A 1.374(11) . ?
C8A C9A 1.368(12) . ?
C10A O3A 1.261(7) 2_655 ?
C10A C11A 1.489(9) . ?
C10A Eu1A 2.968(7) 2_655 ?
C11A C12A 1.365(11) . ?
C11A C16A 1.393(10) . ?
C12A C13A 1.379(13) . ?
C13A C14A 1.360(15) . ?
C14A C15A 1.330(15) . ?
C15A C16A 1.399(12) . ?
C17A O4A 1.253(7) 2_655 ?
C17A C18A 1.494(8) . ?
C18A C19A 1.370(9) . ?
C18A C23A 1.381(9) . ?
C19A C20A 1.382(10) . ?
C20A C21A 1.367(12) . ?
C21A C22A 1.365(11) . ?
C22A C23A 1.388(10) . ?
Eu1B O1B 2.309(4) . ?
Eu1B O2B 2.332(4) . ?
Eu1B O4B 2.348(4) . ?
Eu1B O3B 2.355(4) . ?
Eu1B N1B 2.515(5) . ?
Eu1B N3B 2.526(5) . ?
Eu1B N5B 2.543(5) . ?
Eu1B O1B 2.782(4) 2_566 ?
Eu1B C10B 2.950(6) 2_566 ?
Eu1B Eu1B 3.9280(13) 2_566 ?
O1B C10B 1.265(7) . ?
O1B Eu1B 2.782(4) 2_566 ?
O2B C17B 1.267(7) . ?
O3B C10B 1.257(7) 2_566 ?
O4B C17B 1.247(7) 2_566 ?
N1B C1B 1.326(8) . ?
N1B N2B 1.371(7) . ?
N2B C3B 1.343(8) . ?
N2B B1B 1.522(9) . ?
N3B C4B 1.323(8) . ?
N3B N4B 1.359(7) . ?
N4B C6B 1.319(8) . ?
N4B B1B 1.552(8) . ?
N5B C7B 1.330(8) . ?
N5B N6B 1.370(7) . ?
N6B C9B 1.333(8) . ?
N6B B1B 1.543(9) . ?
C1B C2B 1.394(9) . ?
C2B C3B 1.380(10) . ?
C4B C5B 1.372(10) . ?
C5B C6B 1.358(10) . ?
C7B C8B 1.385(10) . ?
C8B C9B 1.368(10) . ?
C10B O3B 1.258(7) 2_566 ?
C10B C11B 1.479(8) . ?
C10B Eu1B 2.950(6) 2_566 ?
C11B C16B 1.377(9) . ?
C11B C12B 1.383(8) . ?
C12B C13B 1.371(9) . ?
C13B C14B 1.360(11) . ?
C14B C15B 1.358(11) . ?
C15B C16B 1.397(10) . ?
C17B O4B 1.247(7) 2_566 ?
C17B C18B 1.503(8) . ?
C18B C23B 1.380(10) . ?
C18B C19B 1.391(10) . ?
C19B C20B 1.408(11) . ?
C20B C21B 1.330(15) . ?
C21B C22B 1.37(2) . ?
C22B C23B 1.390(11) . ?

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
O1A Eu1A O2A 79.7(2) . . ?
O1A Eu1A O4A 78.8(2) . . ?
O2A Eu1A O4A 133.73(15) . . ?
O1A Eu1A O3A 129.3(2) . . ?
O2A Eu1A O3A 79.4(2) . . ?
O4A Eu1A O3A 83.4(2) . . ?
O1A Eu1A N1A 153.8(2) . . ?
O2A Eu1A N1A 95.7(2) . . ?
O4A Eu1A N1A 120.2(2) . . ?
O3A Eu1A N1A 74.0(2) . . ?
O1A Eu1A N3A 94.7(2) . . ?
O2A Eu1A N3A 147.0(2) . . ?
O4A Eu1A N3A 75.4(2) . . ?
O3A Eu1A N3A 126.0(2) . . ?
N1A Eu1A N3A 75.2(2) . . ?
O1A Eu1A N5A 80.3(2) . . ?
O2A Eu1A N5A 74.6(2) . . ?
O4A Eu1A N5A 139.6(2) . . ?
O3A Eu1A N5A 135.7(2) . . ?
N1A Eu1A N5A 73.7(2) . . ?
N3A Eu1A N5A 72.3(2) . . ?
O1A Eu1A O1A 80.4(2) . 2_655 ?
O2A Eu1A O1A 66.88(14) . 2_655 ?
O4A Eu1A O1A 69.44(14) . 2_655 ?
O3A Eu1A O1A 48.85(13) . 2_655 ?
N1A Eu1A O1A 121.66(15) . 2_655 ?
N3A Eu1A O1A 144.78(15) . 2_655 ?
N5A Eu1A O1A 139.4(2) . 2_655 ?
O1A Eu1A C10A 105.1(2) . 2_655 ?
O2A Eu1A C10A 69.1(2) . 2_655 ?
O4A Eu1A C10A 77.8(2) . 2_655 ?
O3A Eu1A C10A 24.2(2) . 2_655 ?
N1A Eu1A C10A 97.0(2) . 2_655 ?
N3A Eu1A C10A 142.7(2) . 2_655 ?
N5A Eu1A C10A 141.4(2) . 2_655 ?
O1A Eu1A C10A 24.88(15) 2_655 2_655 ?
O1A Eu1A Eu1A 45.23(11) . 2_655 ?
O2A Eu1A Eu1A 67.19(10) . 2_655 ?
O4A Eu1A Eu1A 68.54(11) . 2_655 ?
O3A Eu1A Eu1A 84.04(11) . 2_655 ?
N1A Eu1A Eu1A 154.50(12) . 2_655 ?
N3A Eu1A Eu1A 129.49(12) . 2_655 ?
N5A Eu1A Eu1A 116.61(13) . 2_655 ?
O1A Eu1A Eu1A 35.20(8) 2_655 2_655 ?
C10A Eu1A Eu1A 59.94(14) 2_655 2_655 ?
C10A O1A Eu1A 172.0(4) . . ?
C10A O1A Eu1A 83.6(4) . 2_655 ?
Eu1A O1A Eu1A 99.6(2) . 2_655 ?
C17A O2A Eu1A 138.0(4) . . ?
C10A O3A Eu1A 104.9(4) 2_655 . ?
C17A O4A Eu1A 135.1(4) 2_655 . ?
C1A N1A N2A 106.0(5) . . ?
C1A N1A Eu1A 130.2(4) . . ?
N2A N1A Eu1A 123.8(4) . . ?
C3A N2A N1A 109.8(6) . . ?
C3A N2A B1A 127.8(6) . . ?
N1A N2A B1A 122.4(5) . . ?
C4A N3A N4A 104.6(5) . . ?
C4A N3A Eu1A 131.5(4) . . ?
N4A N3A Eu1A 123.9(4) . . ?
C6A N4A N3A 110.3(5) . . ?
C6A N4A B1A 127.9(6) . . ?
N3A N4A B1A 121.8(5) . . ?
C7A N5A N6A 105.2(6) . . ?
C7A N5A Eu1A 131.2(5) . . ?
N6A N5A Eu1A 123.6(4) . . ?
C9A N6A N5A 109.9(6) . . ?
C9A N6A B1A 128.7(6) . . ?
N5A N6A B1A 121.5(5) . . ?
N1A C1A C2A 110.5(6) . . ?
C3A C2A C1A 104.9(6) . . ?
N2A C3A C2A 108.8(6) . . ?
N3A C4A C5A 111.7(6) . . ?
C6A C5A C4A 104.7(6) . . ?
N4A C6A C5A 108.7(6) . . ?
N5A C7A C8A 112.0(8) . . ?
C9A C8A C7A 104.1(8) . . ?
N6A C9A C8A 108.8(7) . . ?
O1A C10A O3A 121.3(6) . 2_655 ?
O1A C10A C11A 120.1(6) . . ?
O3A C10A C11A 118.5(6) 2_655 . ?
O1A C10A Eu1A 71.5(4) . 2_655 ?
O3A C10A Eu1A 50.8(3) 2_655 2_655 ?
C11A C10A Eu1A 162.9(5) . 2_655 ?
C12A C11A C16A 120.2(8) . . ?
C12A C11A C10A 120.6(7) . . ?
C16A C11A C10A 119.2(7) . . ?
C11A C12A C13A 119.8(10) . . ?
C14A C13A C12A 120.4(10) . . ?
C15A C14A C13A 120.2(10) . . ?
C14A C15A C16A 121.8(10) . . ?
C11A C16A C15A 117.5(9) . . ?
O4A C17A O2A 125.0(6) 2_655 . ?
O4A C17A C18A 118.3(6) 2_655 . ?
O2A C17A C18A 116.7(5) . . ?
C19A C18A C23A 118.1(6) . . ?
C19A C18A C17A 120.1(6) . . ?
C23A C18A C17A 121.7(6) . . ?
C18A C19A C20A 121.2(8) . . ?
C21A C20A C19A 119.7(8) . . ?
C22A C21A C20A 120.7(7) . . ?
C21A C22A C23A 119.0(8) . . ?
C18A C23A C22A 121.3(7) . . ?
N6A B1A N2A 110.2(5) . . ?
N6A B1A N4A 108.3(6) . . ?
N2A B1A N4A 109.8(6) . . ?
O1B Eu1B O2B 78.97(15) . . ?
O1B Eu1B O4B 78.10(15) . . ?
O2B Eu1B O4B 134.71(14) . . ?
O1B Eu1B O3B 128.96(14) . . ?
O2B Eu1B O3B 81.0(2) . . ?
O4B Eu1B O3B 83.9(2) . . ?
O1B Eu1B N1B 157.3(2) . . ?
O2B Eu1B N1B 101.4(2) . . ?
O4B Eu1B N1B 114.3(2) . . ?
O3B Eu1B N1B 72.8(2) . . ?
O1B Eu1B N3B 92.9(2) . . ?
O2B Eu1B N3B 146.3(2) . . ?
O4B Eu1B N3B 73.3(2) . . ?
O3B Eu1B N3B 126.7(2) . . ?
N1B Eu1B N3B 74.1(2) . . ?
O1B Eu1B N5B 85.1(2) . . ?
O2B Eu1B N5B 73.9(2) . . ?
O4B Eu1B N5B 141.2(2) . . ?
O3B Eu1B N5B 132.4(2) . . ?
N1B Eu1B N5B 73.5(2) . . ?
N3B Eu1B N5B 72.9(2) . . ?
O1B Eu1B O1B 79.41(13) . 2_566 ?
O2B Eu1B O1B 68.03(13) . 2_566 ?
O4B Eu1B O1B 69.68(13) . 2_566 ?
O3B Eu1B O1B 49.55(13) . 2_566 ?
N1B Eu1B O1B 122.10(14) . 2_566 ?
N3B Eu1B O1B 142.98(14) . 2_566 ?
N5B Eu1B O1B 140.90(15) . 2_566 ?
O1B Eu1B C10B 104.7(2) . 2_566 ?
O2B Eu1B C10B 72.7(2) . 2_566 ?
O4B Eu1B C10B 76.11(15) . 2_566 ?
O3B Eu1B C10B 24.3(2) . 2_566 ?
N1B Eu1B C10B 96.9(2) . 2_566 ?
N3B Eu1B C10B 140.5(2) . 2_566 ?
N5B Eu1B C10B 142.5(2) . 2_566 ?
O1B Eu1B C10B 25.29(14) 2_566 2_566 ?
O1B Eu1B Eu1B 44.12(10) . 2_566 ?
O2B Eu1B Eu1B 67.83(10) . 2_566 ?
O4B Eu1B Eu1B 68.46(11) . 2_566 ?
O3B Eu1B Eu1B 84.84(11) . 2_566 ?
N1B Eu1B Eu1B 156.73(12) . 2_566 ?
N3B Eu1B Eu1B 126.51(12) . 2_566 ?
N5B Eu1B Eu1B 119.95(12) . 2_566 ?
O1B Eu1B Eu1B 35.29(8) 2_566 2_566 ?
C10B Eu1B Eu1B 60.58(12) 2_566 2_566 ?
C10B O1B Eu1B 174.4(4) . . ?
C10B O1B Eu1B 84.8(3) . 2_566 ?
Eu1B O1B Eu1B 100.59(13) . 2_566 ?
C17B O2B Eu1B 138.0(4) . . ?
C10B O3B Eu1B 105.4(3) 2_566 . ?
C17B O4B Eu1B 135.3(4) 2_566 . ?
C1B N1B N2B 105.8(5) . . ?
C1B N1B Eu1B 130.2(4) . . ?
N2B N1B Eu1B 123.4(4) . . ?
C3B N2B N1B 109.7(5) . . ?
C3B N2B B1B 127.5(5) . . ?
N1B N2B B1B 122.6(5) . . ?
C4B N3B N4B 105.5(5) . . ?
C4B N3B Eu1B 130.3(4) . . ?
N4B N3B Eu1B 123.7(3) . . ?
C6B N4B N3B 110.1(5) . . ?
C6B N4B B1B 127.2(5) . . ?
N3B N4B B1B 122.1(5) . . ?
C7B N5B N6B 104.6(5) . . ?
C7B N5B Eu1B 130.9(5) . . ?
N6B N5B Eu1B 124.4(4) . . ?
C9B N6B N5B 110.7(5) . . ?
C9B N6B B1B 128.9(5) . . ?
N5B N6B B1B 120.4(5) . . ?
N1B C1B C2B 111.7(7) . . ?
C3B C2B C1B 103.9(6) . . ?
N2B C3B C2B 108.9(6) . . ?
N3B C4B C5B 110.8(6) . . ?
C6B C5B C4B 105.0(6) . . ?
N4B C6B C5B 108.6(6) . . ?
N5B C7B C8B 111.8(7) . . ?
C9B C8B C7B 104.5(6) . . ?
N6B C9B C8B 108.4(6) . . ?
O3B C10B O1B 120.2(5) 2_566 . ?
O3B C10B C11B 119.9(5) 2_566 . ?
O1B C10B C11B 119.9(5) . . ?
O3B C10B Eu1B 50.3(3) 2_566 2_566 ?
O1B C10B Eu1B 69.9(3) . 2_566 ?
C11B C10B Eu1B 170.0(4) . 2_566 ?
C16B C11B C12B 119.4(6) . . ?
C16B C11B C10B 120.7(6) . . ?
C12B C11B C10B 119.9(6) . . ?
C13B C12B C11B 120.3(7) . . ?
C14B C13B C12B 120.0(7) . . ?
C15B C14B C13B 120.8(7) . . ?
C14B C15B C16B 119.8(7) . . ?
C11B C16B C15B 119.5(7) . . ?
O4B C17B O2B 125.4(5) 2_566 . ?
O4B C17B C18B 118.1(6) 2_566 . ?
O2B C17B C18B 116.5(5) . . ?
C23B C18B C19B 119.8(6) . . ?
C23B C18B C17B 119.8(6) . . ?
C19B C18B C17B 120.4(6) . . ?
C18B C19B C20B 117.6(8) . . ?
C21B C20B C19B 122.7(10) . . ?
C20B C21B C22B 119.5(9) . . ?
C21B C22B C23B 120.2(10) . . ?
C18B C23B C22B 120.1(9) . . ?
N2B B1B N6B 109.6(5) . . ?
N2B B1B N4B 111.3(5) . . ?
N6B B1B N4B 107.9(5) . . ?

_refine_diff_density_max    0.530
_refine_diff_density_min   -0.965
_refine_diff_density_rms    0.098
#===END
COMPOUND 5
data_roy325rn

_database_code_CSD	157719


_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C48 H52 B4 Cl8 Gd2 N24 O4'
_chemical_formula_weight          1670.48
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
'H'  'H'   0.0000   0.0000
'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'
'B'  'B'   0.0013   0.0007
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Gd'  'Gd'  -0.1653   3.9035
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cl'  'Cl'   0.1484   0.1585
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/c

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

_cell_length_a                    11.676(2)
_cell_length_b                    16.091(4)
_cell_length_c                    18.162(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  97.510(10)
_cell_angle_gamma                 90.00
_cell_volume                      3383.0(13)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     17980
_cell_measurement_theta_min       1.70
_cell_measurement_theta_max       25.19

_exptl_crystal_description        irregular
_exptl_crystal_colour             white
_exptl_crystal_size_max           0.4
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.640
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1648
_exptl_absorpt_coefficient_mu     2.320
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
cell parameters from post-refinement of complete data set
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.7107
_diffrn_radiation_type            MoKa
_diffrn_radiation_source          'rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Rigaku R-Axis II area detector'
_diffrn_measurement_method        'image-plate scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             17980
_diffrn_reflns_av_R_equivalents   0.0835
_diffrn_reflns_av_sigmaI/netI     0.0764
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          1.70
_diffrn_reflns_theta_max          25.19
_reflns_number_total              5850
_reflns_number_observed           4531
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'R-Axis II software'
_computing_cell_refinement        'R-Axis II software'
_computing_data_reduction         TeXsan
_computing_structure_solution     TeXsan
_computing_structure_refinement   'SHELXL-93'
_computing_molecular_graphics     ORTEP
_computing_publication_material   ?

_refine_special_details  ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[s^2^(Fo^2^)+( 0.0980P)^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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5850
_refine_ls_number_parameters      406
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0909
_refine_ls_R_factor_obs           0.0634
_refine_ls_wR_factor_all          0.1729
_refine_ls_wR_factor_obs          0.1549
_refine_ls_goodness_of_fit_all    1.063
_refine_ls_goodness_of_fit_obs    1.088
_refine_ls_restrained_S_all       1.063
_refine_ls_restrained_S_obs       1.088
_refine_ls_shift/esd_max          -0.001
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Gd1 Gd 0.09383(3) -0.13707(2) -0.21315(2) 0.0428(2) Uani 1 d . .
Cl1 Cl 0.5258(4) -0.4498(4) -0.2159(2) 0.157(2) Uani 1 d . .
Cl2 Cl 0.6154(4) -0.4767(5) -0.0682(3) 0.189(3) Uani 1 d . .
Cl3 Cl 0.3198(7) -0.6030(6) -0.1264(6) 0.286(5) Uani 1 d . .
Cl4 Cl 0.3310(7) -0.7546(5) -0.0554(5) 0.252(4) Uani 1 d . .
O1 O 0.1197(5) -0.0349(3) -0.3058(3) 0.0500(14) Uani 1 d . .
O2 O 0.0128(5) -0.1434(3) -0.3411(3) 0.0524(14) Uani 1 d . .
N1 N -0.0756(6) -0.0384(4) -0.2149(4) 0.048(2) Uani 1 d . .
N2 N -0.1647(6) -0.0537(4) -0.1741(4) 0.052(2) Uani 1 d . .
N3 N -0.0761(6) -0.2273(4) -0.2075(4) 0.051(2) Uani 1 d . .
N4 N -0.1619(6) -0.2099(4) -0.1654(4) 0.052(2) Uani 1 d . .
N5 N 0.0497(7) -0.1146(5) -0.0821(4) 0.056(2) Uani 1 d . .
N6 N -0.0581(7) -0.1225(4) -0.0628(4) 0.055(2) Uani 1 d . .
N7 N 0.2471(6) -0.2043(4) -0.2812(4) 0.055(2) Uani 1 d . .
N8 N 0.3554(6) -0.2205(5) -0.2469(4) 0.057(2) Uani 1 d . .
N9 N 0.2762(6) -0.0759(4) -0.1551(4) 0.054(2) Uani 1 d . .
N10 N 0.3766(6) -0.1199(4) -0.1385(4) 0.054(2) Uani 1 d . .
N11 N 0.1875(6) -0.2544(4) -0.1375(3) 0.048(2) Uani 1 d . .
N12 N 0.3024(6) -0.2656(4) -0.1244(4) 0.054(2) Uani 1 d . .
C1 C -0.1049(8) 0.0312(5) -0.2530(5) 0.059(2) Uani 1 d . .
H1 H -0.0600(8) 0.0560(5) -0.2856(5) 0.070 Uiso 1 calc R .
C2 C -0.2094(9) 0.0616(6) -0.2381(5) 0.069(3) Uani 1 d . .
H2 H -0.2471(9) 0.1092(6) -0.2575(5) 0.083 Uiso 1 calc R .
C3 C -0.2460(8) 0.0066(6) -0.1884(5) 0.061(2) Uani 1 d . .
H3 H -0.3148(8) 0.0101(6) -0.1679(5) 0.073 Uiso 1 calc R .
C4 C -0.1037(8) -0.2990(6) -0.2415(6) 0.064(2) Uani 1 d . .
H4 H -0.0601(8) -0.3251(6) -0.2740(6) 0.077 Uiso 1 calc R .
C5 C -0.2057(9) -0.3291(6) -0.2218(6) 0.074(3) Uani 1 d . .
H5 H -0.2434(9) -0.3781(6) -0.2376(6) 0.089 Uiso 1 calc R .
C6 C -0.2392(8) -0.2713(6) -0.1740(6) 0.067(3) Uani 1 d . .
H6 H -0.3057(8) -0.2742(6) -0.1509(6) 0.081 Uiso 1 calc R .
C7 C 0.1214(9) -0.1109(6) -0.0185(5) 0.067(3) Uani 1 d . .
H7 H 0.2013(9) -0.1064(6) -0.0153(5) 0.080 Uiso 1 calc R .
C8 C 0.0588(11) -0.1147(7) 0.0436(5) 0.082(3) Uani 1 d . .
H8 H 0.0875(11) -0.1120(7) 0.0937(5) 0.098 Uiso 1 calc R .
C9 C -0.0540(10) -0.1235(6) 0.0120(5) 0.071(3) Uani 1 d . .
H9 H -0.1172(10) -0.1292(6) 0.0378(5) 0.085 Uiso 1 calc R .
C10 C 0.2498(9) -0.2233(6) -0.3523(5) 0.069(3) Uani 1 d . .
H10 H 0.1875(9) -0.2175(6) -0.3895(5) 0.082 Uiso 1 calc R .
C11 C 0.3580(10) -0.2528(7) -0.3634(6) 0.084(3) Uani 1 d . .
H11 H 0.3814(10) -0.2703(7) -0.4079(6) 0.101 Uiso 1 calc R .
C12 C 0.4217(9) -0.2507(7) -0.2961(6) 0.079(3) Uani 1 d . .
H12 H 0.4984(9) -0.2673(7) -0.2854(6) 0.094 Uiso 1 calc R .
C13 C 0.2991(10) 0.0009(6) -0.1267(5) 0.072(3) Uani 1 d . .
H13 H 0.2464(10) 0.0445(6) -0.1288(5) 0.087 Uiso 1 calc R .
C14 C 0.4130(10) 0.0048(8) -0.0938(6) 0.093(4) Uani 1 d . .
H14 H 0.4503(10) 0.0504(8) -0.0701(6) 0.111 Uiso 1 calc R .
C15 C 0.4590(9) -0.0707(7) -0.1031(6) 0.075(3) Uani 1 d . .
H15 H 0.5351(9) -0.0862(7) -0.0876(6) 0.090 Uiso 1 calc R .
C16 C 0.1412(8) -0.3097(5) -0.0958(5) 0.060(2) Uani 1 d . .
H16 H 0.0625(8) -0.3154(5) -0.0935(5) 0.072 Uiso 1 calc R .
C17 C 0.2272(9) -0.3578(6) -0.0562(6) 0.068(3) Uani 1 d . .
H17 H 0.2182(9) -0.4008(6) -0.0232(6) 0.081 Uiso 1 calc R .
C18 C 0.3251(9) -0.3282(6) -0.0761(5) 0.070(3) Uani 1 d . .
H18 H 0.3985(9) -0.3481(6) -0.0589(5) 0.084 Uiso 1 calc R .
C19 C 0.0536(7) -0.0728(5) -0.3554(4) 0.044(2) Uani 1 d . .
C20 C 0.0271(7) -0.0368(5) -0.4310(4) 0.041(2) Uani 1 d . .
C21 C -0.0409(7) -0.0780(5) -0.4852(4) 0.049(2) Uani 1 d . .
C22 C -0.0686(7) -0.0432(5) -0.5559(4) 0.052(2) Uani 1 d . .
C23 C 0.6012(13) -0.5189(9) -0.1614(10) 0.137(7) Uani 1 d . .
H23A H 0.6768(13) -0.5273(9) -0.1769(10) 0.165 Uiso 1 calc R .
H23B H 0.5612(13) -0.5719(9) -0.1634(10) 0.165 Uiso 1 calc R .
C24 C 0.2728(13) -0.6840(12) -0.1191(12) 0.156(8) Uani 1 d . .
H24A H 0.2701(13) -0.7104(12) -0.1673(12) 0.187 Uiso 1 calc R .
H24B H 0.1932(13) -0.6762(12) -0.1105(12) 0.187 Uiso 1 calc R .
B1 B -0.1640(10) -0.1274(6) -0.1205(6) 0.055(2) Uani 1 d . .
H1A H -0.2338(10) -0.1258(6) -0.0958(6) 0.066 Uiso 1 calc R .
B2 B 0.3863(9) -0.2126(7) -0.1631(6) 0.063(3) Uani 1 d . .
H2A H 0.4655(9) -0.2323(7) -0.1487(6) 0.075 Uiso 1 calc R .
H21 H -0.0712 -0.1317 -0.4756 0.075 Uiso 1 d . .
H22 H -0.1126 -0.0734 -0.5949 0.075 Uiso 1 d . .

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
Gd1 0.0462(3) 0.0430(3) 0.0382(3) 0.0055(2) 0.0021(2) 0.0008(2)
Cl1 0.101(3) 0.242(6) 0.122(3) 0.021(4) -0.008(2) -0.006(3)
Cl2 0.117(4) 0.318(8) 0.127(4) 0.037(4) -0.002(3) 0.038(4)
Cl3 0.201(7) 0.249(9) 0.408(14) 0.174(10) 0.036(8) -0.013(7)
Cl4 0.245(8) 0.197(7) 0.314(10) 0.115(7) 0.035(7) -0.022(5)
O1 0.055(3) 0.057(3) 0.036(3) 0.013(3) -0.002(2) -0.009(3)
O2 0.063(4) 0.053(3) 0.038(3) 0.004(2) -0.003(3) -0.005(3)
N1 0.054(4) 0.032(3) 0.057(4) 0.008(3) 0.005(3) 0.002(3)
N2 0.057(4) 0.046(4) 0.052(4) 0.002(3) 0.004(3) 0.003(3)
N3 0.048(4) 0.052(4) 0.054(4) 0.005(3) 0.005(3) -0.002(3)
N4 0.046(4) 0.047(4) 0.063(4) 0.008(3) 0.005(3) -0.004(3)
N5 0.065(5) 0.064(5) 0.041(4) 0.001(3) 0.010(3) 0.009(4)
N6 0.070(5) 0.051(4) 0.045(4) 0.004(3) 0.010(3) 0.004(3)
N7 0.063(5) 0.053(4) 0.050(4) 0.007(3) 0.011(3) 0.010(4)
N8 0.050(4) 0.063(5) 0.060(4) 0.001(4) 0.015(3) 0.004(3)
N9 0.054(4) 0.051(4) 0.054(4) -0.001(3) -0.004(3) -0.006(3)
N10 0.050(4) 0.058(4) 0.050(4) -0.002(3) -0.006(3) -0.008(3)
N11 0.055(4) 0.044(4) 0.045(4) 0.014(3) 0.001(3) -0.002(3)
N12 0.054(4) 0.052(4) 0.055(4) 0.011(3) 0.006(3) 0.008(3)
C1 0.069(6) 0.042(5) 0.064(5) 0.003(4) 0.005(4) 0.001(4)
C2 0.074(7) 0.057(6) 0.073(6) 0.009(5) -0.001(5) 0.016(5)
C3 0.060(6) 0.058(5) 0.066(6) 0.005(5) 0.007(4) 0.016(4)
C4 0.070(6) 0.046(5) 0.075(6) 0.003(5) 0.005(5) 0.000(4)
C5 0.084(7) 0.046(5) 0.091(8) 0.004(5) 0.001(6) -0.017(5)
C6 0.058(6) 0.056(6) 0.087(7) 0.020(5) 0.010(5) -0.009(5)
C7 0.076(7) 0.066(6) 0.053(5) 0.002(5) -0.008(5) 0.005(5)
C8 0.131(10) 0.079(7) 0.032(5) -0.001(5) 0.002(5) -0.004(7)
C9 0.103(8) 0.070(6) 0.041(5) -0.004(5) 0.014(5) -0.006(6)
C10 0.088(8) 0.063(6) 0.057(6) -0.006(5) 0.015(5) 0.003(5)
C11 0.093(8) 0.091(8) 0.072(7) -0.013(6) 0.027(6) 0.010(7)
C12 0.075(7) 0.083(8) 0.085(8) 0.009(6) 0.033(6) 0.020(6)
C13 0.096(8) 0.063(6) 0.056(6) 0.001(5) 0.001(5) 0.004(5)
C14 0.090(9) 0.097(9) 0.084(8) -0.017(7) -0.014(6) -0.025(7)
C15 0.056(6) 0.092(8) 0.074(7) 0.005(6) -0.006(5) -0.005(6)
C16 0.067(6) 0.055(5) 0.058(5) 0.010(4) 0.009(4) 0.004(4)
C17 0.079(7) 0.064(6) 0.061(6) 0.023(5) 0.010(5) 0.008(5)
C18 0.075(7) 0.076(7) 0.056(6) 0.018(5) -0.001(5) 0.029(6)
C19 0.046(4) 0.040(4) 0.046(4) 0.008(4) 0.005(3) 0.001(3)
C20 0.053(5) 0.046(4) 0.026(3) 0.003(3) 0.006(3) 0.007(4)
C21 0.064(5) 0.047(4) 0.034(4) 0.001(4) 0.002(3) -0.002(4)
C22 0.059(5) 0.044(4) 0.051(5) 0.002(4) 0.001(4) -0.004(4)
C23 0.121(12) 0.082(9) 0.228(20) -0.015(11) 0.093(13) 0.019(8)
C24 0.084(11) 0.145(15) 0.222(21) -0.061(15) -0.043(12) 0.019(10)
B1 0.059(6) 0.052(6) 0.057(6) 0.009(5) 0.016(5) 0.006(5)
B2 0.042(6) 0.070(7) 0.075(7) 0.013(6) 0.004(5) 0.007(5)

_geom_special_details  ?

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
Gd1 O2 2.395(5) . ?
Gd1 O1 2.401(5) . ?
Gd1 N9 2.456(7) . ?
Gd1 N3 2.472(7) . ?
Gd1 N11 2.501(6) . ?
Gd1 N5 2.525(7) . ?
Gd1 N1 2.534(6) . ?
Gd1 N7 2.546(7) . ?
Gd1 C19 2.765(7) . ?
Cl1 C23 1.66(2) . ?
Cl2 C23 1.81(2) . ?
Cl3 C24 1.43(2) . ?
Cl4 C24 1.70(2) . ?
O1 C19 1.263(9) . ?
O2 C19 1.271(9) . ?
N1 C1 1.337(10) . ?
N1 N2 1.376(9) . ?
N2 C3 1.359(10) . ?
N2 B1 1.534(11) . ?
N3 C4 1.327(11) . ?
N3 N4 1.366(10) . ?
N4 C6 1.334(11) . ?
N4 B1 1.560(12) . ?
N5 C7 1.336(11) . ?
N5 N6 1.356(10) . ?
N6 C9 1.353(11) . ?
N6 B1 1.515(13) . ?
N7 C10 1.330(11) . ?
N7 N8 1.360(9) . ?
N8 C12 1.348(12) . ?
N8 B2 1.521(13) . ?
N9 C13 1.352(12) . ?
N9 N10 1.369(9) . ?
N10 C15 1.342(12) . ?
N10 B2 1.566(13) . ?
N11 C16 1.327(10) . ?
N11 N12 1.344(9) . ?
N12 C18 1.339(11) . ?
N12 B2 1.538(13) . ?
C1 C2 1.373(13) . ?
C2 C3 1.372(13) . ?
C4 C5 1.375(13) . ?
C5 C6 1.365(14) . ?
C7 C8 1.423(14) . ?
C8 C9 1.37(2) . ?
C10 C11 1.389(14) . ?
C11 C12 1.346(15) . ?
C13 C14 1.386(14) . ?
C14 C15 1.35(2) . ?
C16 C17 1.392(12) . ?
C17 C18 1.331(14) . ?
C19 C20 1.485(10) . ?
C20 C21 1.355(10) . ?
C20 C22 1.407(11) 3_554 ?
C21 C22 1.399(11) . ?
C22 C20 1.407(11) 3_554 ?

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 Gd1 O1 54.4(2) . . ?
O2 Gd1 N9 130.1(2) . . ?
O1 Gd1 N9 81.1(2) . . ?
O2 Gd1 N3 78.3(2) . . ?
O1 Gd1 N3 127.4(2) . . ?
N9 Gd1 N3 150.9(2) . . ?
O2 Gd1 N11 126.2(2) . . ?
O1 Gd1 N11 144.7(2) . . ?
N9 Gd1 N11 76.9(2) . . ?
N3 Gd1 N11 80.2(2) . . ?
O2 Gd1 N5 144.8(2) . . ?
O1 Gd1 N5 128.5(2) . . ?
N9 Gd1 N5 79.1(2) . . ?
N3 Gd1 N5 77.4(2) . . ?
N11 Gd1 N5 73.6(2) . . ?
O2 Gd1 N1 78.8(2) . . ?
O1 Gd1 N1 74.4(2) . . ?
N9 Gd1 N1 112.7(2) . . ?
N3 Gd1 N1 74.9(2) . . ?
N11 Gd1 N1 139.8(2) . . ?
N5 Gd1 N1 70.6(2) . . ?
O2 Gd1 N7 74.0(2) . . ?
O1 Gd1 N7 77.9(2) . . ?
N9 Gd1 N7 75.7(2) . . ?
N3 Gd1 N7 112.9(2) . . ?
N11 Gd1 N7 70.2(2) . . ?
N5 Gd1 N7 139.6(2) . . ?
N1 Gd1 N7 149.1(2) . . ?
O2 Gd1 C19 27.3(2) . . ?
O1 Gd1 C19 27.2(2) . . ?
N9 Gd1 C19 106.5(2) . . ?
N3 Gd1 C19 102.7(2) . . ?
N11 Gd1 C19 143.5(2) . . ?
N5 Gd1 C19 142.8(2) . . ?
N1 Gd1 C19 73.6(2) . . ?
N7 Gd1 C19 75.5(2) . . ?
C19 O1 Gd1 92.7(4) . . ?
C19 O2 Gd1 92.8(4) . . ?
C1 N1 N2 105.6(7) . . ?
C1 N1 Gd1 132.7(6) . . ?
N2 N1 Gd1 121.7(5) . . ?
C3 N2 N1 109.2(7) . . ?
C3 N2 B1 128.2(8) . . ?
N1 N2 B1 122.6(7) . . ?
C4 N3 N4 106.7(7) . . ?
C4 N3 Gd1 129.7(6) . . ?
N4 N3 Gd1 123.6(5) . . ?
C6 N4 N3 108.5(8) . . ?
C6 N4 B1 129.3(8) . . ?
N3 N4 B1 122.1(7) . . ?
C7 N5 N6 106.1(7) . . ?
C7 N5 Gd1 129.7(7) . . ?
N6 N5 Gd1 122.8(5) . . ?
C9 N6 N5 110.4(8) . . ?
C9 N6 B1 127.8(9) . . ?
N5 N6 B1 121.8(7) . . ?
C10 N7 N8 105.3(8) . . ?
C10 N7 Gd1 132.5(6) . . ?
N8 N7 Gd1 121.9(5) . . ?
C12 N8 N7 110.1(8) . . ?
C12 N8 B2 127.7(8) . . ?
N7 N8 B2 121.8(7) . . ?
C13 N9 N10 105.5(7) . . ?
C13 N9 Gd1 130.3(6) . . ?
N10 N9 Gd1 123.9(5) . . ?
C15 N10 N9 109.9(8) . . ?
C15 N10 B2 128.6(8) . . ?
N9 N10 B2 121.4(6) . . ?
C16 N11 N12 106.2(7) . . ?
C16 N11 Gd1 129.6(6) . . ?
N12 N11 Gd1 123.6(5) . . ?
C18 N12 N11 109.0(7) . . ?
C18 N12 B2 129.3(8) . . ?
N11 N12 B2 121.7(7) . . ?
N1 C1 C2 111.7(9) . . ?
C3 C2 C1 105.2(8) . . ?
N2 C3 C2 108.4(8) . . ?
N3 C4 C5 110.6(9) . . ?
C6 C5 C4 104.8(9) . . ?
N4 C6 C5 109.4(9) . . ?
N5 C7 C8 110.8(10) . . ?
C9 C8 C7 103.7(9) . . ?
N6 C9 C8 109.0(10) . . ?
N7 C10 C11 110.9(9) . . ?
C12 C11 C10 105.4(9) . . ?
C11 C12 N8 108.3(10) . . ?
N9 C13 C14 109.6(10) . . ?
C15 C14 C13 106.4(10) . . ?
N10 C15 C14 108.6(9) . . ?
N11 C16 C17 110.4(8) . . ?
C18 C17 C16 104.3(8) . . ?
C17 C18 N12 110.1(8) . . ?
O1 C19 O2 119.8(7) . . ?
O1 C19 C20 120.2(7) . . ?
O2 C19 C20 119.9(7) . . ?
O1 C19 Gd1 60.1(4) . . ?
O2 C19 Gd1 59.9(4) . . ?
C20 C19 Gd1 177.4(5) . . ?
C21 C20 C22 120.4(7) . 3_554 ?
C21 C20 C19 120.9(7) . . ?
C22 C20 C19 118.6(7) 3_554 . ?
C20 C21 C22 121.0(7) . . ?
C21 C22 C20 118.6(7) . 3_554 ?
Cl1 C23 Cl2 106.4(7) . . ?
Cl3 C24 Cl4 123.3(10) . . ?
N6 B1 N2 109.6(7) . . ?
N6 B1 N4 109.8(7) . . ?
N2 B1 N4 108.9(7) . . ?
N8 B2 N12 109.2(8) . . ?
N8 B2 N10 110.4(7) . . ?
N12 B2 N10 108.9(8) . . ?

_refine_diff_density_max    2.265
_refine_diff_density_min   -1.550
_refine_diff_density_rms    0.145
#===END