# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1055382'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'C15 H24 N4 O13.50 Sm'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C15 H13 N4 O8 Sm, 5.5(H2 O)'
_chemical_formula_sum            'C15 H24 N4 O13.50 Sm'
_chemical_formula_weight         626.73

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'
Sm Sm -0.1638 3.4418 '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                   9.1586(7)
_cell_length_b                   9.5032(7)
_cell_length_c                   13.9208(8)
_cell_angle_alpha                95.383(3)
_cell_angle_beta                 91.851(2)
_cell_angle_gamma                107.700(4)
_cell_volume                     1146.80(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3780
_cell_measurement_theta_min      2.2631
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7817
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9546
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         25.49
_reflns_number_total             4267
_reflns_number_gt                3847
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0198P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4267
_refine_ls_number_parameters     325
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.20047(2) 0.441172(19) 0.000795(14) 0.01550(6) Uani 1 1 d . . .
O1 O 0.6058(3) 1.3548(3) 0.0455(2) 0.0236(6) Uani 1 1 d . . .
O1W O 0.0870(4) 0.3374(3) 0.1402(2) 0.0398(8) Uani 1 1 d D . .
H1WA H 0.107(6) 0.390(2) 0.1948(11) 0.060 Uiso 1 1 d D . .
H1WB H 0.041(5) 0.2505(15) 0.153(2) 0.060 Uiso 1 1 d D . .
O2 O 0.3689(3) 1.2999(3) -0.02184(19) 0.0203(6) Uani 1 1 d . . .
O2W O 0.3909(3) 0.5352(3) 0.13746(19) 0.0246(6) Uani 1 1 d D . .
H2WA H 0.396(3) 0.473(2) 0.1747(18) 0.037 Uiso 1 1 d D . .
H2WB H 0.314(2) 0.499(3) 0.0970(16) 0.037 Uiso 1 1 d D . .
O3 O 0.0929(3) 0.6361(3) 0.05021(19) 0.0197(6) Uani 1 1 d . . .
O3W O 0.1844(4) 0.4318(3) -0.1714(2) 0.0368(8) Uani 1 1 d D . .
H3WA H 0.167(4) 0.415(4) -0.1132(9) 0.055 Uiso 1 1 d D . .
H3WB H 0.107(2) 0.382(4) -0.2081(17) 0.055 Uiso 1 1 d D . .
O4 O -0.0191(3) 0.8104(3) 0.0526(2) 0.0219(6) Uani 1 1 d . . .
O4W O 0.0485(12) -0.1096(11) 0.4815(8) 0.101(4) Uani 0.50 1 d P . .
O5 O 0.6132(3) 0.9421(3) 0.2340(2) 0.0266(7) Uani 1 1 d . . .
O5W O 0.0663(6) 0.6369(7) -0.4371(5) 0.136(2) Uani 1 1 d . . .
O6W O 0.1259(8) 0.0752(7) 0.3461(5) 0.154(3) Uani 1 1 d . . .
O7W O 0.1512(5) 0.4739(5) 0.3214(3) 0.0765(13) Uani 1 1 d . . .
O8W O -0.0541(5) 0.2701(5) -0.2933(3) 0.0795(14) Uani 1 1 d . . .
O9W O -0.0659(4) 0.0467(3) 0.1758(3) 0.0465(9) Uani 1 1 d . . .
N1 N 0.3579(4) 0.6472(4) 0.6237(3) 0.0379(10) Uani 1 1 d . . .
N2 N 0.3845(5) 0.5938(4) 0.7063(3) 0.0379(10) Uani 1 1 d . . .
N3 N 0.5279(5) 0.5958(4) 0.7134(3) 0.0401(10) Uani 1 1 d . . .
N4 N 0.5996(5) 0.6502(5) 0.6357(3) 0.0437(11) Uani 1 1 d . . .
C1 C 0.4922(5) 0.6822(5) 0.5820(3) 0.0318(11) Uani 1 1 d . . .
C2 C 0.5182(5) 0.7456(5) 0.4899(3) 0.0289(10) Uani 1 1 d . . .
C3 C 0.6428(5) 0.7388(5) 0.4377(3) 0.0355(11) Uani 1 1 d . . .
H3A H 0.7094 0.6914 0.4612 0.043 Uiso 1 1 calc R . .
C4 C 0.6701(5) 0.8003(5) 0.3518(3) 0.0346(11) Uani 1 1 d . . .
H4A H 0.7525 0.7925 0.3167 0.042 Uiso 1 1 calc R . .
C5 C 0.5727(4) 0.8741(4) 0.3186(3) 0.0222(9) Uani 1 1 d . . .
C6 C 0.4505(5) 0.8846(5) 0.3688(3) 0.0322(10) Uani 1 1 d . . .
H6A H 0.3858 0.9343 0.3456 0.039 Uiso 1 1 calc R . .
C7 C 0.4231(5) 0.8211(5) 0.4547(3) 0.0332(11) Uani 1 1 d . . .
H7A H 0.3401 0.8291 0.4892 0.040 Uiso 1 1 calc R . .
C8 C 0.4986(4) 0.9666(4) 0.1763(3) 0.0180(8) Uani 1 1 d . . .
C9 C 0.5347(4) 1.0998(4) 0.1377(3) 0.0179(8) Uani 1 1 d . . .
H9A H 0.6303 1.1703 0.1526 0.021 Uiso 1 1 calc R . .
C10 C 0.4271(4) 1.1283(4) 0.0760(3) 0.0157(8) Uani 1 1 d . . .
C11 C 0.4706(4) 1.2714(4) 0.0304(3) 0.0152(8) Uani 1 1 d . . .
C12 C 0.2838(4) 1.0251(4) 0.0551(3) 0.0163(8) Uani 1 1 d . . .
H12A H 0.2101 1.0466 0.0166 0.020 Uiso 1 1 calc R . .
C13 C 0.2509(4) 0.8889(4) 0.0923(3) 0.0160(8) Uani 1 1 d . . .
C14 C 0.1003(4) 0.7733(4) 0.0642(3) 0.0167(8) Uani 1 1 d . . .
C15 C 0.3589(4) 0.8580(4) 0.1523(3) 0.0182(8) Uani 1 1 d . . .
H15A H 0.3377 0.7660 0.1759 0.022 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O2 2.344(2) 1_545 ?
Sm1 O1 2.353(2) 2_675 ?
Sm1 O1W 2.383(3) . ?
Sm1 O3W 2.389(3) . ?
Sm1 O3 2.406(2) . ?
Sm1 O2W 2.445(3) . ?
Sm1 O4 2.490(2) 2_565 ?
Sm1 O3 2.616(2) 2_565 ?
Sm1 C14 2.939(4) 2_565 ?
O1 C11 1.250(4) . ?
O1 Sm1 2.353(2) 2_675 ?
O2 C11 1.271(4) . ?
O2 Sm1 2.344(2) 1_565 ?
O3 C14 1.280(4) . ?
O3 Sm1 2.616(2) 2_565 ?
O4 C14 1.257(4) . ?
O4 Sm1 2.490(2) 2_565 ?
O5 C8 1.389(4) . ?
O5 C5 1.402(4) . ?
N1 C1 1.340(6) . ?
N1 N2 1.343(5) . ?
N2 N3 1.308(6) . ?
N3 N4 1.347(5) . ?
N4 C1 1.340(6) . ?
C1 C2 1.463(6) . ?
C2 C3 1.387(6) . ?
C2 C7 1.391(6) . ?
C3 C4 1.377(6) . ?
C4 C5 1.384(6) . ?
C5 C6 1.363(6) . ?
C6 C7 1.385(6) . ?
C8 C9 1.373(5) . ?
C8 C15 1.385(5) . ?
C9 C10 1.389(5) . ?
C10 C12 1.382(5) . ?
C10 C11 1.504(5) . ?
C12 C13 1.390(5) . ?
C13 C15 1.389(5) . ?
C13 C14 1.492(5) . ?
C14 Sm1 2.939(4) 2_565 ?

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 Sm1 O1 88.14(9) 1_545 2_675 ?
O2 Sm1 O1W 97.65(11) 1_545 . ?
O1 Sm1 O1W 141.75(10) 2_675 . ?
O2 Sm1 O3W 85.46(11) 1_545 . ?
O1 Sm1 O3W 71.22(10) 2_675 . ?
O1W Sm1 O3W 146.70(10) . . ?
O2 Sm1 O3 163.16(9) 1_545 . ?
O1 Sm1 O3 80.77(9) 2_675 . ?
O1W Sm1 O3 83.67(10) . . ?
O3W Sm1 O3 102.71(10) . . ?
O2 Sm1 O2W 76.12(9) 1_545 . ?
O1 Sm1 O2W 72.54(9) 2_675 . ?
O1W Sm1 O2W 72.31(10) . . ?
O3W Sm1 O2W 139.62(10) . . ?
O3 Sm1 O2W 88.41(9) . . ?
O2 Sm1 O4 78.34(8) 1_545 2_565 ?
O1 Sm1 O4 145.61(10) 2_675 2_565 ?
O1W Sm1 O4 72.02(10) . 2_565 ?
O3W Sm1 O4 76.25(9) . 2_565 ?
O3 Sm1 O4 117.72(8) . 2_565 ?
O2W Sm1 O4 132.28(8) . 2_565 ?
O2 Sm1 O3 128.19(8) 1_545 2_565 ?
O1 Sm1 O3 126.77(8) 2_675 2_565 ?
O1W Sm1 O3 77.84(10) . 2_565 ?
O3W Sm1 O3 74.45(9) . 2_565 ?
O3 Sm1 O3 68.57(9) . 2_565 ?
O2W Sm1 O3 144.06(9) . 2_565 ?
O4 Sm1 O3 50.86(8) 2_565 2_565 ?
O2 Sm1 C14 103.04(9) 1_545 2_565 ?
O1 Sm1 C14 142.63(9) 2_675 2_565 ?
O1W Sm1 C14 72.76(10) . 2_565 ?
O3W Sm1 C14 74.24(10) . 2_565 ?
O3 Sm1 C14 93.41(9) . 2_565 ?
O2W Sm1 C14 144.58(9) . 2_565 ?
O4 Sm1 C14 25.05(9) 2_565 2_565 ?
O3 Sm1 C14 25.82(9) 2_565 2_565 ?
C11 O1 Sm1 147.0(2) . 2_675 ?
C11 O2 Sm1 135.7(2) . 1_565 ?
C14 O3 Sm1 152.0(2) . . ?
C14 O3 Sm1 91.4(2) . 2_565 ?
Sm1 O3 Sm1 111.43(9) . 2_565 ?
C14 O4 Sm1 97.9(2) . 2_565 ?
C8 O5 C5 118.5(3) . . ?
C1 N1 N2 105.4(4) . . ?
N3 N2 N1 109.2(3) . . ?
N2 N3 N4 109.7(3) . . ?
C1 N4 N3 104.8(4) . . ?
N1 C1 N4 110.8(4) . . ?
N1 C1 C2 124.8(4) . . ?
N4 C1 C2 124.4(4) . . ?
C3 C2 C7 118.1(4) . . ?
C3 C2 C1 121.0(4) . . ?
C7 C2 C1 120.8(4) . . ?
C4 C3 C2 121.6(4) . . ?
C3 C4 C5 118.8(4) . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 O5 123.3(4) . . ?
C4 C5 O5 115.6(4) . . ?
C5 C6 C7 119.8(4) . . ?
C6 C7 C2 120.7(4) . . ?
C9 C8 C15 121.1(3) . . ?
C9 C8 O5 116.7(3) . . ?
C15 C8 O5 121.9(3) . . ?
C8 C9 C10 119.4(3) . . ?
C12 C10 C9 120.5(3) . . ?
C12 C10 C11 120.5(3) . . ?
C9 C10 C11 119.0(3) . . ?
O1 C11 O2 123.8(3) . . ?
O1 C11 C10 117.7(3) . . ?
O2 C11 C10 118.5(3) . . ?
C10 C12 C13 119.3(3) . . ?
C15 C13 C12 120.6(3) . . ?
C15 C13 C14 120.0(3) . . ?
C12 C13 C14 119.4(3) . . ?
O4 C14 O3 119.8(3) . . ?
O4 C14 C13 120.1(3) . . ?
O3 C14 C13 120.0(3) . . ?
O4 C14 Sm1 57.04(18) . 2_565 ?
O3 C14 Sm1 62.83(18) . 2_565 ?
C13 C14 Sm1 176.0(2) . 2_565 ?
C8 C15 C13 118.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.101
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.130
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1055383'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'C15 H24 Eu N4 O13.50'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C15 H13 N4 O8 Eu, 5.5(H2 O)'
_chemical_formula_sum            'C15 H24 Eu N4 O13.50'
_chemical_formula_weight         628.34

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'

_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                   9.1406(9)
_cell_length_b                   9.4909(10)
_cell_length_c                   13.9426(12)
_cell_angle_alpha                95.290(4)
_cell_angle_beta                 91.860(4)
_cell_angle_gamma                107.708(4)
_cell_volume                     1145.00(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3377
_cell_measurement_theta_min      2.2656
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             626
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4908
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 13.6612
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8815
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.49
_reflns_number_total             4213
_reflns_number_gt                3911
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0671P)²+0.7570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4213
_refine_ls_number_parameters     325
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.200448(16) 0.441275(15) 0.000891(12) 0.01899(5) Uani 1 1 d . . .
O1 O 0.0925(3) 0.6345(2) 0.05028(19) 0.0230(6) Uani 1 1 d . . .
O1W O 0.0880(4) 0.3372(3) 0.1394(2) 0.0415(8) Uani 1 1 d D . .
H1WA H 0.092(5) 0.376(2) 0.1972(8) 0.062 Uiso 1 1 d D . .
H1WB H 0.027(3) 0.2497(14) 0.139(2) 0.062 Uiso 1 1 d D . .
O2 O -0.0192(3) 0.8094(2) 0.05233(19) 0.0238(6) Uani 1 1 d . . .
O2W O 0.3902(3) 0.5340(3) 0.13704(19) 0.0271(6) Uani 1 1 d D . .
H2WA H 0.416(2) 0.508(3) 0.1905(11) 0.041 Uiso 1 1 d D . .
H2WB H 0.2971(12) 0.479(3) 0.126(2) 0.041 Uiso 1 1 d D . .
O3 O 0.6063(3) 1.3544(3) 0.0426(2) 0.0300(6) Uani 1 1 d . . .
O3W O 0.1826(3) 0.4316(3) -0.1696(2) 0.0382(8) Uani 1 1 d D . .
H3WA H 0.170(4) 0.424(4) -0.1100(6) 0.057 Uiso 1 1 d D . .
H3WB H 0.1011(17) 0.375(3) -0.1995(15) 0.057 Uiso 1 1 d D . .
O4 O 0.3698(3) 1.3001(3) -0.02195(19) 0.0240(6) Uani 1 1 d . . .
O4W O 0.0423(13) -0.1091(12) 0.4844(9) 0.108(4) Uani 0.50 1 d P . .
O5 O 0.6119(3) 0.9410(3) 0.23397(19) 0.0314(7) Uani 1 1 d . . .
O5W O 0.0644(6) 0.6355(8) -0.4375(5) 0.136(2) Uani 1 1 d . . .
O6W O 0.1244(8) 0.0729(8) 0.3475(5) 0.159(3) Uani 1 1 d . . .
O7W O 0.1501(5) 0.4739(6) 0.3200(3) 0.0788(14) Uani 1 1 d . . .
O8W O -0.0530(5) 0.2699(5) -0.2922(4) 0.0822(15) Uani 1 1 d . . .
O9W O -0.0645(4) 0.0475(3) 0.1754(3) 0.0503(9) Uani 1 1 d . . .
N1 N 0.3579(4) 0.6471(4) 0.6242(3) 0.0423(9) Uani 1 1 d . . .
N2 N 0.3856(4) 0.5943(4) 0.7069(3) 0.0404(9) Uani 1 1 d . . .
N3 N 0.5287(5) 0.5957(4) 0.7135(3) 0.0432(10) Uani 1 1 d . . .
N4 N 0.5987(4) 0.6493(5) 0.6363(3) 0.0475(10) Uani 1 1 d . . .
C1 C 0.4908(5) 0.6808(5) 0.5817(3) 0.0351(10) Uani 1 1 d . . .
C2 C 0.5182(5) 0.7457(4) 0.4900(3) 0.0322(10) Uani 1 1 d . . .
C3 C 0.6436(5) 0.7381(5) 0.4383(3) 0.0405(11) Uani 1 1 d . . .
H3A H 0.7102 0.6905 0.4619 0.049 Uiso 1 1 calc R . .
C4 C 0.6707(5) 0.8006(5) 0.3522(3) 0.0377(10) Uani 1 1 d . . .
H4A H 0.7541 0.7941 0.3176 0.045 Uiso 1 1 calc R . .
C5 C 0.5719(4) 0.8728(4) 0.3183(3) 0.0248(8) Uani 1 1 d . . .
C6 C 0.4487(5) 0.8851(5) 0.3694(3) 0.0347(10) Uani 1 1 d . . .
H6A H 0.3849 0.9365 0.3469 0.042 Uiso 1 1 calc R . .
C7 C 0.4214(5) 0.8199(5) 0.4545(3) 0.0368(10) Uani 1 1 d . . .
H7A H 0.3372 0.8257 0.4885 0.044 Uiso 1 1 calc R . .
C8 C 0.4988(4) 0.9659(4) 0.1759(3) 0.0207(8) Uani 1 1 d . . .
C9 C 0.5340(4) 1.1003(4) 0.1374(3) 0.0230(8) Uani 1 1 d . . .
H9A H 0.6295 1.1712 0.1527 0.028 Uiso 1 1 calc R . .
C10 C 0.4279(4) 1.1295(3) 0.0762(3) 0.0203(8) Uani 1 1 d . . .
C11 C 0.4706(4) 1.2730(3) 0.0296(2) 0.0171(7) Uani 1 1 d . . .
C12 C 0.2833(4) 1.0249(4) 0.0545(3) 0.0213(8) Uani 1 1 d . . .
H12A H 0.2096 1.0456 0.0155 0.026 Uiso 1 1 calc R . .
C13 C 0.2514(4) 0.8887(3) 0.0923(3) 0.0192(8) Uani 1 1 d . . .
C14 C 0.1001(4) 0.7722(3) 0.0634(3) 0.0205(8) Uani 1 1 d . . .
C15 C 0.3584(4) 0.8577(4) 0.1524(3) 0.0243(8) Uani 1 1 d . . .
H15A H 0.3364 0.7660 0.1767 0.029 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O3 2.335(2) 2_675 ?
Eu1 O4 2.347(3) 1_545 ?
Eu1 O3W 2.368(3) . ?
Eu1 O1W 2.372(3) . ?
Eu1 O1 2.392(2) . ?
Eu1 O2W 2.436(2) . ?
Eu1 O2 2.480(2) 2_565 ?
Eu1 O1 2.609(2) 2_565 ?
Eu1 C14 2.929(3) 2_565 ?
Eu1 Eu1 4.1419(5) 2_565 ?
O1 C14 1.283(4) . ?
O1 Eu1 2.609(2) 2_565 ?
O2 C14 1.254(4) . ?
O2 Eu1 2.480(2) 2_565 ?
O3 C11 1.243(4) . ?
O3 Eu1 2.335(2) 2_675 ?
O4 C11 1.252(4) . ?
O4 Eu1 2.347(3) 1_565 ?
O5 C8 1.381(4) . ?
O5 C5 1.399(4) . ?
N1 C1 1.331(6) . ?
N1 N2 1.345(5) . ?
N2 N3 1.304(6) . ?
N3 N4 1.331(5) . ?
N4 C1 1.347(6) . ?
C1 C2 1.466(6) . ?
C2 C3 1.391(6) . ?
C2 C7 1.392(6) . ?
C3 C4 1.383(6) . ?
C4 C5 1.385(6) . ?
C5 C6 1.381(6) . ?
C6 C7 1.384(6) . ?
C8 C9 1.381(5) . ?
C8 C15 1.385(5) . ?
C9 C10 1.377(5) . ?
C10 C12 1.394(4) . ?
C10 C11 1.512(4) . ?
C12 C13 1.392(5) . ?
C13 C15 1.383(5) . ?
C13 C14 1.499(4) . ?
C14 Eu1 2.929(3) 2_565 ?

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
O3 Eu1 O4 88.27(8) 2_675 1_545 ?
O3 Eu1 O3W 72.39(9) 2_675 . ?
O4 Eu1 O3W 85.60(10) 1_545 . ?
O3 Eu1 O1W 140.88(10) 2_675 . ?
O4 Eu1 O1W 97.59(10) 1_545 . ?
O3W Eu1 O1W 146.41(9) . . ?
O3 Eu1 O1 80.59(8) 2_675 . ?
O4 Eu1 O1 163.23(8) 1_545 . ?
O3W Eu1 O1 102.71(10) . . ?
O1W Eu1 O1 83.61(10) . . ?
O3 Eu1 O2W 72.00(9) 2_675 . ?
O4 Eu1 O2W 76.07(9) 1_545 . ?
O3W Eu1 O2W 140.16(9) . . ?
O1W Eu1 O2W 72.04(9) . . ?
O1 Eu1 O2W 88.52(9) . . ?
O3 Eu1 O2 146.43(10) 2_675 2_565 ?
O4 Eu1 O2 78.46(8) 1_545 2_565 ?
O3W Eu1 O2 75.92(9) . 2_565 ?
O1W Eu1 O2 72.06(9) . 2_565 ?
O1 Eu1 O2 117.50(8) . 2_565 ?
O2W Eu1 O2 132.16(8) . 2_565 ?
O3 Eu1 O1 126.82(8) 2_675 2_565 ?
O4 Eu1 O1 128.45(7) 1_545 2_565 ?
O3W Eu1 O1 73.90(9) . 2_565 ?
O1W Eu1 O1 78.23(10) . 2_565 ?
O1 Eu1 O1 68.24(8) . 2_565 ?
O2W Eu1 O1 144.06(8) . 2_565 ?
O2 Eu1 O1 51.06(8) 2_565 2_565 ?
O3 Eu1 C14 143.34(9) 2_675 2_565 ?
O4 Eu1 C14 103.22(9) 1_545 2_565 ?
O3W Eu1 C14 73.93(9) . 2_565 ?
O1W Eu1 C14 72.79(10) . 2_565 ?
O1 Eu1 C14 93.14(9) . 2_565 ?
O2W Eu1 C14 144.36(9) . 2_565 ?
O2 Eu1 C14 25.10(9) 2_565 2_565 ?
O1 Eu1 C14 25.98(8) 2_565 2_565 ?
O3 Eu1 Eu1 106.44(6) 2_675 2_565 ?
O4 Eu1 Eu1 160.86(6) 1_545 2_565 ?
O3W Eu1 Eu1 87.27(8) . 2_565 ?
O1W Eu1 Eu1 78.88(8) . 2_565 ?
O1 Eu1 Eu1 35.80(5) . 2_565 ?
O2W Eu1 Eu1 119.67(6) . 2_565 ?
O2 Eu1 Eu1 82.58(6) 2_565 2_565 ?
O1 Eu1 Eu1 32.44(5) 2_565 2_565 ?
C14 Eu1 Eu1 57.69(7) 2_565 2_565 ?
C14 O1 Eu1 151.5(2) . . ?
C14 O1 Eu1 91.08(19) . 2_565 ?
Eu1 O1 Eu1 111.76(8) . 2_565 ?
C14 O2 Eu1 97.87(19) . 2_565 ?
C11 O3 Eu1 147.9(2) . 2_675 ?
C11 O4 Eu1 135.5(2) . 1_565 ?
C8 O5 C5 119.4(3) . . ?
C1 N1 N2 105.4(4) . . ?
N3 N2 N1 109.4(3) . . ?
N2 N3 N4 109.5(3) . . ?
N3 N4 C1 105.5(4) . . ?
N1 C1 N4 110.1(4) . . ?
N1 C1 C2 125.5(4) . . ?
N4 C1 C2 124.4(4) . . ?
C3 C2 C7 118.8(4) . . ?
C3 C2 C1 120.7(4) . . ?
C7 C2 C1 120.5(4) . . ?
C4 C3 C2 120.9(4) . . ?
C3 C4 C5 119.1(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 O5 122.8(3) . . ?
C4 C5 O5 115.9(3) . . ?
C5 C6 C7 119.1(4) . . ?
C6 C7 C2 121.0(4) . . ?
C9 C8 O5 117.4(3) . . ?
C9 C8 C15 120.8(3) . . ?
O5 C8 C15 121.7(3) . . ?
C10 C9 C8 120.1(3) . . ?
C9 C10 C12 120.2(3) . . ?
C9 C10 C11 119.8(3) . . ?
C12 C10 C11 119.9(3) . . ?
O3 C11 O4 124.2(3) . . ?
O3 C11 C10 117.3(3) . . ?
O4 C11 C10 118.5(3) . . ?
C13 C12 C10 118.8(3) . . ?
C15 C13 C12 121.3(3) . . ?
C15 C13 C14 119.9(3) . . ?
C12 C13 C14 118.8(3) . . ?
O2 C14 O1 119.9(3) . . ?
O2 C14 C13 119.9(3) . . ?
O1 C14 C13 120.2(3) . . ?
O2 C14 Eu1 57.02(16) . 2_565 ?
O1 C14 Eu1 62.95(16) . 2_565 ?
C13 C14 Eu1 176.2(2) . 2_565 ?
C13 C15 C8 118.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.169
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1055384'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'C15 H24 Gd N4 O13.50'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C15 H13 N4 O8 Gd, 5.5(H2 O)'
_chemical_formula_sum            'C15 H24 Gd N4 O13.50'
_chemical_formula_weight         633.63

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'
Gd Gd -0.1653 3.9035 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.0892(4)
_cell_length_b                   9.4506(6)
_cell_length_c                   13.9220(7)
_cell_angle_alpha                95.202(4)
_cell_angle_beta                 91.845(4)
_cell_angle_gamma                107.559(4)
_cell_volume                     1133.23(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4155
_cell_measurement_theta_min      2.8300
_cell_measurement_theta_max      28.6850

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7732
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4223
_reflns_number_gt                3868
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0365P)²+3.1096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4223
_refine_ls_number_parameters     326
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.200427(19) 1.441366(19) 0.000977(14) 0.01489(5) Uani 1 1 d . . .
O1W O 0.3880(3) 1.5335(3) 0.13591(18) 0.0176(6) Uani 1 1 d D . .
H1WA H 0.404(4) 1.502(3) 0.1890(9) 0.026 Uiso 1 1 d D . .
H1WB H 0.387(4) 1.4622(19) 0.0948(13) 0.026 Uiso 1 1 d D . .
O1 O -0.0928(3) 1.3669(3) -0.0497(2) 0.0147(6) Uani 1 1 d . . .
O2 O 0.0204(3) 1.1920(3) -0.05177(19) 0.0154(6) Uani 1 1 d . . .
O2W O 0.1830(3) 1.4310(3) -0.1677(2) 0.0276(8) Uani 1 1 d D . .
H2WA H 0.249(2) 1.479(3) -0.2040(15) 0.041 Uiso 1 1 d D . .
H2WB H 0.110(2) 1.377(3) -0.2072(16) 0.041 Uiso 1 1 d D . .
O3 O -0.3690(3) 0.6985(3) 0.02188(19) 0.0142(6) Uani 1 1 d . . .
O3W O 0.0880(4) 1.3376(3) 0.1381(2) 0.0305(8) Uani 1 1 d D . .
H3WA H 0.103(5) 1.387(2) 0.1933(10) 0.046 Uiso 1 1 d D . .
H3WB H 0.037(4) 1.2495(14) 0.147(2) 0.046 Uiso 1 1 d D . .
O4 O -0.6076(3) 0.6440(3) -0.04463(19) 0.0162(6) Uani 1 1 d . . .
O4W O 0.0474(12) 0.8927(12) 0.4835(10) 0.099(4) Uani 0.50 1 d P . .
O5 O -0.6135(3) 1.0593(3) -0.2344(2) 0.0215(7) Uani 1 1 d . . .
O5W O 0.0526(5) 0.7311(5) 0.2907(3) 0.0691(14) Uani 1 1 d . . .
O6W O -0.8488(5) 0.4759(6) -0.6808(3) 0.0660(13) Uani 1 1 d . . .
O7W O -0.0647(4) 1.0474(4) 0.1744(3) 0.0403(9) Uani 1 1 d . . .
O8W O 0.1246(7) 1.0713(8) 0.3468(5) 0.133(3) Uani 1 1 d . . .
O9W O 0.0636(6) 0.6345(8) 0.5618(5) 0.116(2) Uani 1 1 d . . .
N1 N -0.3577(4) 1.3525(5) -0.6248(3) 0.0331(10) Uani 1 1 d . . .
N2 N -0.3849(4) 1.4060(4) -0.7077(3) 0.0294(9) Uani 1 1 d . . .
N3 N -0.5290(4) 1.4034(5) -0.7146(3) 0.0348(10) Uani 1 1 d . . .
N4 N -0.6012(4) 1.3491(5) -0.6374(3) 0.0349(10) Uani 1 1 d . . .
C1 C -0.4915(5) 1.3178(5) -0.5829(3) 0.0251(10) Uani 1 1 d . . .
C2 C -0.5182(5) 1.2546(5) -0.4906(3) 0.0245(10) Uani 1 1 d . . .
C3 C -0.6431(5) 1.2622(5) -0.4385(3) 0.0310(11) Uani 1 1 d . . .
H3A H -0.7096 1.3108 -0.4620 0.037 Uiso 1 1 calc R . .
C4 C -0.6715(5) 1.1996(5) -0.3529(3) 0.0284(11) Uani 1 1 d . . .
H4A H -0.7556 1.2063 -0.3184 0.034 Uiso 1 1 calc R . .
C5 C -0.5723(4) 1.1266(4) -0.3191(3) 0.0171(9) Uani 1 1 d . . .
C6 C -0.4490(5) 1.1159(5) -0.3694(3) 0.0253(10) Uani 1 1 d . . .
H6A H -0.3840 1.0654 -0.3464 0.030 Uiso 1 1 calc R . .
C7 C -0.4216(5) 1.1805(5) -0.4545(3) 0.0279(11) Uani 1 1 d . . .
H7A H -0.3368 1.1744 -0.4884 0.034 Uiso 1 1 calc R . .
C8 C -0.4992(4) 1.0326(4) -0.1759(3) 0.0133(8) Uani 1 1 d . . .
C9 C -0.5359(4) 0.8997(4) -0.1374(3) 0.0143(8) Uani 1 1 d . . .
H9A H -0.6324 0.8294 -0.1523 0.017 Uiso 1 1 calc R . .
C10 C -0.4281(4) 0.8700(4) -0.0758(3) 0.0108(8) Uani 1 1 d . . .
C11 C -0.4710(4) 0.7270(4) -0.0298(3) 0.0116(8) Uani 1 1 d . . .
C12 C -0.2833(4) 0.9754(4) -0.0548(3) 0.0135(8) Uani 1 1 d . . .
H12A H -0.2089 0.9539 -0.0162 0.016 Uiso 1 1 calc R . .
C13 C -0.2505(4) 1.1118(4) -0.0913(3) 0.0093(8) Uani 1 1 d . . .
C14 C -0.0995(4) 1.2284(4) -0.0631(3) 0.0110(8) Uani 1 1 d . . .
C15 C -0.3586(4) 1.1425(4) -0.1527(3) 0.0145(8) Uani 1 1 d . . .
H15A H -0.3371 1.2342 -0.1774 0.017 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O3 2.318(3) 2_575 ?
Gd1 O4 2.322(2) 1_665 ?
Gd1 O2W 2.339(3) . ?
Gd1 O3W 2.347(3) . ?
Gd1 O1 2.365(3) 2_585 ?
Gd1 O1W 2.407(2) . ?
Gd1 O2 2.460(2) . ?
Gd1 O1 2.599(2) . ?
Gd1 C14 2.913(3) . ?
O1 C14 1.287(4) . ?
O1 Gd1 2.365(3) 2_585 ?
O2 C14 1.248(4) . ?
O3 C11 1.262(4) . ?
O3 Gd1 2.318(3) 2_575 ?
O4 C11 1.251(4) . ?
O4 Gd1 2.322(2) 1_445 ?
O5 C8 1.395(4) . ?
O5 C5 1.398(5) . ?
N1 C1 1.329(6) . ?
N1 N2 1.346(5) . ?
N2 N3 1.303(5) . ?
N3 N4 1.338(5) . ?
N4 C1 1.352(6) . ?
C1 C2 1.462(6) . ?
C2 C3 1.383(6) . ?
C2 C7 1.386(6) . ?
C3 C4 1.376(6) . ?
C4 C5 1.385(6) . ?
C5 C6 1.365(6) . ?
C6 C7 1.378(6) . ?
C8 C9 1.363(5) . ?
C8 C15 1.388(5) . ?
C9 C10 1.389(5) . ?
C10 C12 1.394(5) . ?
C10 C11 1.497(5) . ?
C12 C13 1.381(5) . ?
C13 C15 1.393(5) . ?
C13 C14 1.492(4) . ?

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
O3 Gd1 O4 88.04(9) 2_575 1_665 ?
O3 Gd1 O2W 85.29(10) 2_575 . ?
O4 Gd1 O2W 71.76(9) 1_665 . ?
O3 Gd1 O3W 97.76(11) 2_575 . ?
O4 Gd1 O3W 141.80(10) 1_665 . ?
O2W Gd1 O3W 146.14(10) . . ?
O3 Gd1 O1 163.23(8) 2_575 2_585 ?
O4 Gd1 O1 80.86(9) 1_665 2_585 ?
O2W Gd1 O1 102.90(11) . 2_585 ?
O3W Gd1 O1 83.65(11) . 2_585 ?
O3 Gd1 O1W 76.36(9) 2_575 . ?
O4 Gd1 O1W 72.72(9) 1_665 . ?
O2W Gd1 O1W 140.31(9) . . ?
O3W Gd1 O1W 72.12(9) . . ?
O1 Gd1 O1W 88.30(9) 2_585 . ?
O3 Gd1 O2 78.46(8) 2_575 . ?
O4 Gd1 O2 145.66(9) 1_665 . ?
O2W Gd1 O2 75.74(9) . . ?
O3W Gd1 O2 71.93(9) . . ?
O1 Gd1 O2 117.55(8) 2_585 . ?
O1W Gd1 O2 132.24(9) . . ?
O3 Gd1 O1 128.67(8) 2_575 . ?
O4 Gd1 O1 126.33(9) 1_665 . ?
O2W Gd1 O1 74.02(9) . . ?
O3W Gd1 O1 78.05(10) . . ?
O1 Gd1 O1 68.04(9) 2_585 . ?
O1W Gd1 O1 143.73(9) . . ?
O2 Gd1 O1 51.29(8) . . ?
O3 Gd1 C14 103.19(9) 2_575 . ?
O4 Gd1 C14 142.66(10) 1_665 . ?
O2W Gd1 C14 73.82(9) . . ?
O3W Gd1 C14 72.65(10) . . ?
O1 Gd1 C14 93.21(9) 2_585 . ?
O1W Gd1 C14 144.34(9) . . ?
O2 Gd1 C14 25.08(10) . . ?
O1 Gd1 C14 26.22(9) . . ?
C14 O1 Gd1 151.9(2) . 2_585 ?
C14 O1 Gd1 90.65(19) . . ?
Gd1 O1 Gd1 111.96(9) 2_585 . ?
C14 O2 Gd1 98.2(2) . . ?
C11 O3 Gd1 135.7(2) . 2_575 ?
C11 O4 Gd1 146.8(2) . 1_445 ?
C8 O5 C5 119.0(3) . . ?
C1 N1 N2 105.5(4) . . ?
N3 N2 N1 109.1(4) . . ?
N2 N3 N4 110.2(4) . . ?
N3 N4 C1 104.6(4) . . ?
N1 C1 N4 110.6(4) . . ?
N1 C1 C2 125.3(4) . . ?
N4 C1 C2 124.1(4) . . ?
C3 C2 C7 118.1(4) . . ?
C3 C2 C1 121.2(4) . . ?
C7 C2 C1 120.6(4) . . ?
C4 C3 C2 121.7(4) . . ?
C3 C4 C5 118.6(4) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 O5 123.6(4) . . ?
C4 C5 O5 115.2(4) . . ?
C5 C6 C7 119.5(4) . . ?
C6 C7 C2 121.1(4) . . ?
C9 C8 C15 122.0(3) . . ?
C9 C8 O5 117.2(3) . . ?
C15 C8 O5 120.6(3) . . ?
C8 C9 C10 119.5(3) . . ?
C9 C10 C12 119.8(3) . . ?
C9 C10 C11 119.5(3) . . ?
C12 C10 C11 120.6(3) . . ?
O4 C11 O3 124.2(3) . . ?
O4 C11 C10 117.2(3) . . ?
O3 C11 C10 118.5(3) . . ?
C13 C12 C10 119.8(3) . . ?
C12 C13 C15 120.5(3) . . ?
C12 C13 C14 119.6(3) . . ?
C15 C13 C14 119.8(3) . . ?
O2 C14 O1 119.8(3) . . ?
O2 C14 C13 120.1(3) . . ?
O1 C14 C13 120.1(3) . . ?
O2 C14 Gd1 56.72(16) . . ?
O1 C14 Gd1 63.13(16) . . ?
C13 C14 Gd1 175.9(3) . . ?
C8 C15 C13 118.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.141
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1439407'
_audit_update_record             
;
2015-11-29 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'C15 H24 N4 O13.50 Eu0.12 Gd0.88'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C15 H13 N4 O8 Eu0.12 Gd0.88, 5.5(H2 O)'
_chemical_formula_sum            'C15 H24 Eu0.12 Gd0.88 N4 O13.50'
_chemical_formula_weight         633.00

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'
Gd Gd -0.1653 3.9035 '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                   9.117(2)
_cell_length_b                   9.474(2)
_cell_length_c                   13.956(3)
_cell_angle_alpha                95.423(5)
_cell_angle_beta                 91.643(4)
_cell_angle_gamma                107.538(5)
_cell_volume                     1142.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3985
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.4

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 5.8140
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16675
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.49
_reflns_number_total             4246
_reflns_number_gt                3991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0425P)²+1.9131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4246
_refine_ls_number_parameters     327
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.200182(16) 0.441244(15) 0.000952(11) 0.01502(7) Uani 0.88 1 d P . .
Eu1 Eu 0.200182(16) 0.441244(15) 0.000952(11) 0.01502(7) Uani 0.12 1 d P . .
O1 O -0.0931(2) 0.3659(2) -0.04983(16) 0.0161(4) Uani 1 1 d . . .
O3 O -0.3688(2) -0.3012(2) 0.02208(16) 0.0161(4) Uani 1 1 d . . .
O2 O 0.0204(2) 0.1917(2) -0.05179(17) 0.0177(5) Uani 1 1 d . . .
O5 O -0.6135(3) 0.0580(3) -0.23433(16) 0.0219(5) Uani 1 1 d . . .
O1W O 0.3873(3) 0.5327(3) 0.13597(16) 0.0198(5) Uani 1 1 d D . .
H1WA H 0.474(2) 0.582(4) 0.120(3) 0.030 Uiso 1 1 d D . .
H1WB H 0.405(4) 0.486(4) 0.181(2) 0.030 Uiso 1 1 d D . .
O4 O -0.6071(2) -0.3565(2) -0.04459(16) 0.0164(4) Uani 1 1 d . . .
O2W O 0.1829(3) 0.4316(3) -0.16802(17) 0.0297(6) Uani 1 1 d D . .
H2WA H 0.245(4) 0.484(4) -0.204(2) 0.045 Uiso 1 1 d D . .
H2WB H 0.110(3) 0.378(4) -0.206(2) 0.045 Uiso 1 1 d D . .
O3W O 0.0875(3) 0.3377(3) 0.13861(18) 0.0328(6) Uani 1 1 d D . .
H3WA H 0.110(6) 0.383(4) 0.1947(14) 0.049 Uiso 1 1 d D . .
H3WB H 0.032(5) 0.252(2) 0.146(3) 0.049 Uiso 1 1 d D . .
O7W O -0.0648(4) 0.0474(3) 0.1748(2) 0.0409(7) Uani 1 1 d . . .
O8W O 0.1511(5) 0.4755(5) 0.3197(3) 0.0699(11) Uani 1 1 d . . .
O6W O -0.0531(5) 0.2693(5) -0.2907(3) 0.0723(12) Uani 1 1 d . . .
O9W O -0.0627(6) 0.3668(8) -0.5610(5) 0.118(2) Uani 1 1 d . . .
O5W O 0.1246(7) 0.0717(8) 0.3466(5) 0.137(3) Uani 1 1 d . . .
O4W O -1.0475(12) 0.1073(12) -0.4825(9) 0.100(3) Uani 0.50 1 d P . .
N1 N -0.3580(4) 0.3528(4) -0.6243(2) 0.0331(7) Uani 1 1 d . . .
N2 N -0.3850(4) 0.4061(4) -0.7071(2) 0.0325(7) Uani 1 1 d . . .
N4 N -0.6006(4) 0.3493(4) -0.6362(2) 0.0377(8) Uani 1 1 d . . .
N3 N -0.5288(4) 0.4035(4) -0.7140(2) 0.0363(8) Uani 1 1 d . . .
C11 C -0.4712(3) -0.2733(3) -0.0300(2) 0.0120(6) Uani 1 1 d . . .
C13 C -0.2506(3) 0.1124(3) -0.0917(2) 0.0115(6) Uani 1 1 d . . .
C15 C -0.3589(4) 0.1424(3) -0.1523(2) 0.0149(6) Uani 1 1 d . . .
H15A H -0.3376 0.2341 -0.1766 0.018 Uiso 1 1 calc R . .
C8 C -0.4995(3) 0.0331(3) -0.1761(2) 0.0136(6) Uani 1 1 d . . .
C5 C -0.5730(4) 0.1260(4) -0.3189(2) 0.0188(7) Uani 1 1 d . . .
C9 C -0.5359(3) -0.1011(3) -0.1374(2) 0.0137(6) Uani 1 1 d . . .
H9A H -0.6317 -0.1719 -0.1523 0.016 Uiso 1 1 calc R . .
C10 C -0.4278(3) -0.1297(3) -0.0757(2) 0.0109(6) Uani 1 1 d . . .
C14 C -0.1000(3) 0.2285(3) -0.0634(2) 0.0124(6) Uani 1 1 d . . .
C12 C -0.2833(3) -0.0254(3) -0.0546(2) 0.0129(6) Uani 1 1 d . . .
H12A H -0.2093 -0.0469 -0.0164 0.015 Uiso 1 1 calc R . .
C7 C -0.4217(4) 0.1801(4) -0.4548(3) 0.0287(8) Uani 1 1 d . . .
H7A H -0.3372 0.1744 -0.4889 0.034 Uiso 1 1 calc R . .
C4 C -0.6716(4) 0.1994(4) -0.3523(3) 0.0295(8) Uani 1 1 d . . .
H4A H -0.7549 0.2065 -0.3173 0.035 Uiso 1 1 calc R . .
C6 C -0.4487(4) 0.1153(4) -0.3695(3) 0.0271(8) Uani 1 1 d . . .
H6A H -0.3837 0.0652 -0.3467 0.032 Uiso 1 1 calc R . .
C1 C -0.4919(4) 0.3180(4) -0.5825(2) 0.0264(8) Uani 1 1 d . . .
C3 C -0.6444(5) 0.2619(5) -0.4382(3) 0.0314(8) Uani 1 1 d . . .
H3A H -0.7109 0.3100 -0.4615 0.038 Uiso 1 1 calc R . .
C2 C -0.5192(4) 0.2536(4) -0.4901(2) 0.0251(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O3 2.324(2) 2 ?
Gd1 O4 2.330(2) 1_665 ?
Gd1 O2W 2.350(2) . ?
Gd1 O3W 2.360(2) . ?
Gd1 O1 2.374(2) 2_565 ?
Gd1 O1W 2.414(2) . ?
Gd1 O2 2.467(2) . ?
Gd1 O1 2.609(2) . ?
Gd1 C14 2.925(3) . ?
Gd1 Eu1 4.1246(8) 2_565 ?
O1 C14 1.280(4) . ?
O1 Eu1 2.374(2) 2_565 ?
O1 Gd1 2.374(2) 2_565 ?
O3 C11 1.271(4) . ?
O3 Eu1 2.324(2) 2 ?
O3 Gd1 2.324(2) 2 ?
O2 C14 1.259(4) . ?
O5 C8 1.390(4) . ?
O5 C5 1.403(4) . ?
O4 C11 1.250(4) . ?
O4 Eu1 2.330(2) 1_445 ?
O4 Gd1 2.330(2) 1_445 ?
N1 C1 1.331(5) . ?
N1 N2 1.349(4) . ?
N2 N3 1.304(5) . ?
N4 C1 1.344(5) . ?
N4 N3 1.348(4) . ?
C11 C10 1.506(4) . ?
C13 C15 1.392(4) . ?
C13 C12 1.400(4) . ?
C13 C14 1.493(4) . ?
C15 C8 1.391(4) . ?
C8 C9 1.380(4) . ?
C5 C6 1.377(5) . ?
C5 C4 1.386(5) . ?
C9 C10 1.394(4) . ?
C10 C12 1.391(4) . ?
C7 C6 1.386(5) . ?
C7 C2 1.389(5) . ?
C4 C3 1.384(5) . ?
C1 C2 1.473(5) . ?
C3 C2 1.387(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
O3 Gd1 O4 87.86(8) 2 1_665 ?
O3 Gd1 O2W 85.58(9) 2 . ?
O4 Gd1 O2W 71.65(8) 1_665 . ?
O3 Gd1 O3W 97.70(9) 2 . ?
O4 Gd1 O3W 141.71(9) 1_665 . ?
O2W Gd1 O3W 146.32(9) . . ?
O3 Gd1 O1 163.08(8) 2 2_565 ?
O4 Gd1 O1 80.83(8) 1_665 2_565 ?
O2W Gd1 O1 102.55(9) . 2_565 ?
O3W Gd1 O1 83.82(9) . 2_565 ?
O3 Gd1 O1W 76.14(8) 2 . ?
O4 Gd1 O1W 72.80(8) 1_665 . ?
O2W Gd1 O1W 140.37(8) . . ?
O3W Gd1 O1W 71.92(9) . . ?
O1 Gd1 O1W 88.44(8) 2_565 . ?
O3 Gd1 O2 78.46(7) 2 . ?
O4 Gd1 O2 145.66(8) 1_665 . ?
O2W Gd1 O2 75.97(8) . . ?
O3W Gd1 O2 71.96(9) . . ?
O1 Gd1 O2 117.72(7) 2_565 . ?
O1W Gd1 O2 131.97(8) . . ?
O3 Gd1 O1 128.53(7) 2 . ?
O4 Gd1 O1 126.57(7) 1_665 . ?
O2W Gd1 O1 73.90(8) . . ?
O3W Gd1 O1 78.14(9) . . ?
O1 Gd1 O1 68.34(8) 2_565 . ?
O1W Gd1 O1 143.86(8) . . ?
O2 Gd1 O1 51.16(7) . . ?
O3 Gd1 C14 103.31(8) 2 . ?
O4 Gd1 C14 142.65(8) 1_665 . ?
O2W Gd1 C14 73.81(8) . . ?
O3W Gd1 C14 72.82(9) . . ?
O1 Gd1 C14 93.27(8) 2_565 . ?
O1W Gd1 C14 144.29(8) . . ?
O2 Gd1 C14 25.22(8) . . ?
O1 Gd1 C14 25.95(7) . . ?
O3 Gd1 Eu1 160.84(5) 2 2_565 ?
O4 Gd1 Eu1 106.57(6) 1_665 2_565 ?
O2W Gd1 Eu1 87.11(7) . 2_565 ?
O3W Gd1 Eu1 78.93(8) . 2_565 ?
O1 Gd1 Eu1 36.00(5) 2_565 2_565 ?
O1W Gd1 Eu1 119.68(6) . 2_565 ?
O2 Gd1 Eu1 82.59(5) . 2_565 ?
O1 Gd1 Eu1 32.33(5) . 2_565 ?
C14 Gd1 Eu1 57.59(6) . 2_565 ?
C14 O1 Eu1 151.98(19) . 2_565 ?
C14 O1 Gd1 151.98(19) . 2_565 ?
Eu1 O1 Gd1 0.000(9) 2_565 2_565 ?
C14 O1 Gd1 90.93(17) . . ?
Eu1 O1 Gd1 111.66(8) 2_565 . ?
Gd1 O1 Gd1 111.66(8) 2_565 . ?
C11 O3 Eu1 135.50(19) . 2 ?
C11 O3 Gd1 135.50(19) . 2 ?
Eu1 O3 Gd1 0.000(8) 2 2 ?
C14 O2 Gd1 98.18(17) . . ?
C8 O5 C5 119.2(2) . . ?
C11 O4 Eu1 147.16(19) . 1_445 ?
C11 O4 Gd1 147.16(19) . 1_445 ?
Eu1 O4 Gd1 0.000(8) 1_445 1_445 ?
C1 N1 N2 105.5(3) . . ?
N3 N2 N1 109.1(3) . . ?
C1 N4 N3 104.8(3) . . ?
N2 N3 N4 109.8(3) . . ?
O4 C11 O3 124.2(3) . . ?
O4 C11 C10 117.6(3) . . ?
O3 C11 C10 118.2(3) . . ?
C15 C13 C12 120.4(3) . . ?
C15 C13 C14 120.2(3) . . ?
C12 C13 C14 119.4(3) . . ?
C8 C15 C13 119.0(3) . . ?
C9 C8 O5 117.0(3) . . ?
C9 C8 C15 121.3(3) . . ?
O5 C8 C15 121.6(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 O5 123.1(3) . . ?
C4 C5 O5 115.7(3) . . ?
C8 C9 C10 119.4(3) . . ?
C12 C10 C9 120.5(3) . . ?
C12 C10 C11 120.5(3) . . ?
C9 C10 C11 119.0(3) . . ?
O2 C14 O1 119.7(3) . . ?
O2 C14 C13 120.2(3) . . ?
O1 C14 C13 120.1(3) . . ?
O2 C14 Gd1 56.61(15) . . ?
O1 C14 Gd1 63.12(15) . . ?
C13 C14 Gd1 175.9(2) . . ?
C10 C12 C13 119.3(3) . . ?
C6 C7 C2 120.9(3) . . ?
C3 C4 C5 119.1(3) . . ?
C5 C6 C7 119.1(3) . . ?
N1 C1 N4 110.8(3) . . ?
N1 C1 C2 125.2(3) . . ?
N4 C1 C2 124.0(3) . . ?
C4 C3 C2 120.8(3) . . ?
C3 C2 C7 118.9(3) . . ?
C3 C2 C1 120.8(3) . . ?
C7 C2 C1 120.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.104
