# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_1
_audit_creation_date             2014-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H20 Eu2 N6 O16, 2(H2 O)'
_chemical_formula_sum            'C18 H24 Eu2 N6 O18'
_chemical_formula_weight         916.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H12N3O15Eu1
_chemical_oxdiff_usercomment     EuCNA
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2907(4)
_cell_length_b                   10.2235(4)
_cell_length_c                   16.6685(6)
_cell_angle_alpha                91.619(3)
_cell_angle_beta                 91.911(3)
_cell_angle_gamma                113.207(4)
_cell_volume                     1452.84(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7960
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9328
_cell_measurement_theta_min      3.1911
_exptl_absorpt_coefficient_mu    4.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10382
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.20
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0516921000
_diffrn_orient_matrix_UB_12      0.0573342000
_diffrn_orient_matrix_UB_13      -0.0214198000
_diffrn_orient_matrix_UB_21      0.0355569000
_diffrn_orient_matrix_UB_22      -0.0447945000
_diffrn_orient_matrix_UB_23      -0.0154139000
_diffrn_orient_matrix_UB_31      -0.0545882000
_diffrn_orient_matrix_UB_32      -0.0204012000
_diffrn_orient_matrix_UB_33      -0.0334678000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5043
_reflns_number_total             5916
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0552
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB), O3W(H3WA,H3WB), O1W(H1WA,H1WB), O6W(H6WA,
 H6WB), O5W(H5WA,H5WB)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C8(H8A,H8B), C17(H17A,H17B), C11(H11A,H11B), C5(H5A,H5B),
 C14(H14A,H14B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Eu2 Eu 0.722837(17) 0.477739(16) 0.273156(9) 0.01815(5) Uani 1 d . . .
Eu1 Eu 0.245223(18) 0.526595(17) 0.226364(9) 0.01893(5) Uani 1 d . . .
O5 O 0.7073(3) 0.6958(3) 0.34160(15) 0.0267(5) Uani 1 d . . .
O6 O 0.9064(3) 0.7346(3) 0.26444(15) 0.0289(6) Uani 1 d . . .
O2 O 0.0453(3) 0.2691(3) 0.23552(16) 0.0365(6) Uani 1 d . . .
O7 O -0.1148(3) 0.5454(3) 0.39999(14) 0.0278(5) Uani 1 d . . .
O1 O 0.2520(3) 0.3083(3) 0.16443(16) 0.0333(6) Uani 1 d . . .
O4 O 0.5537(3) 0.5557(2) 0.19150(13) 0.0250(5) Uani 1 d . . .
O10 O 1.0559(3) 0.4574(3) 0.11426(15) 0.0337(6) Uani 1 d . . .
C4 C 0.5296(4) 0.6102(4) 0.1281(2) 0.0240(7) Uani 1 d . . .
O2W O 0.4403(3) 0.7312(3) 0.29742(16) 0.0326(6) Uani 1 d . . .
H2WA H 0.5278 0.7350 0.3181 0.049 Uiso 1 d . . R
H2WB H 0.4553 0.8196 0.3020 0.049 Uiso 1 d . . R
O4W O 0.7660(3) 0.2642(3) 0.29474(16) 0.0362(6) Uani 1 d . . .
H4WA H 0.6914 0.1870 0.3071 0.054 Uiso 1 d . . R
H4WB H 0.8338 0.2359 0.2759 0.054 Uiso 1 d . . R
C1 C 0.1186(4) 0.2284(4) 0.1861(2) 0.0261(8) Uani 1 d . . .
O12 O 0.5343(3) 0.3900(3) 0.37004(16) 0.0381(7) Uani 1 d . . .
O8 O 0.0482(3) 0.5299(3) 0.31131(14) 0.0272(5) Uani 1 d . . .
C10 C 0.0207(4) 0.5676(4) 0.3796(2) 0.0225(7) Uani 1 d . . .
O3W O 0.5192(3) 0.2743(3) 0.20347(18) 0.0429(7) Uani 1 d . . .
H3WA H 0.4372 0.2864 0.1868 0.064 Uiso 1 d . . R
H3WB H 0.5169 0.1908 0.1939 0.064 Uiso 1 d . . R
O3 O 0.4037(3) 0.6220(3) 0.11290(14) 0.0333(6) Uani 1 d . . .
C7 C 0.8390(4) 0.7741(4) 0.3178(2) 0.0254(8) Uani 1 d . . .
O1W O 0.1980(3) 0.7412(3) 0.20205(16) 0.0372(6) Uani 1 d . . .
H1WA H 0.2792 0.8147 0.2165 0.056 Uiso 1 d . . R
H1WB H 0.1213 0.7394 0.2291 0.056 Uiso 1 d . . R
C16 C 0.4042(4) 0.3904(4) 0.3829(2) 0.0244(7) Uani 1 d . . .
O9 O 0.8412(3) 0.4785(3) 0.15403(15) 0.0354(6) Uani 1 d . . .
C2 C 0.0444(4) 0.0781(4) 0.1471(2) 0.0343(9) Uani 1 d . . .
H2A H 0.0577 0.0825 0.0896 0.041 Uiso 1 calc . . R
H2B H 0.0969 0.0205 0.1686 0.041 Uiso 1 calc . . R
C18 C 0.3895(5) 0.2236(4) 0.4906(2) 0.0340(9) Uani 1 d . . .
N3 N 1.2116(5) 1.0395(4) 0.3308(3) 0.0598(11) Uani 1 d . . .
C6 C 0.6388(5) 0.7701(5) 0.0186(2) 0.0376(9) Uani 1 d . . .
O11 O 0.3310(3) 0.4448(3) 0.34134(15) 0.0394(7) Uani 1 d . . .
C8 C 0.9179(5) 0.9217(4) 0.3586(3) 0.0398(10) Uani 1 d . . .
H8A H 0.8649 0.9809 0.3399 0.048 Uiso 1 calc . . R
H8B H 0.9064 0.9140 0.4161 0.048 Uiso 1 calc . . R
N6 N 0.4388(5) 0.1472(4) 0.5149(2) 0.0537(11) Uani 1 d . . .
C9 C 1.0834(5) 0.9908(4) 0.3432(3) 0.0407(10) Uani 1 d . . .
N4 N 0.0922(5) 0.8134(5) 0.5362(3) 0.0739(14) Uani 1 d . . .
C12 C 0.1227(5) 0.7390(5) 0.4950(3) 0.0418(10) Uani 1 d . . .
C17 C 0.3252(4) 0.3218(4) 0.4583(2) 0.0285(8) Uani 1 d . . .
H17A H 0.3380 0.3959 0.4989 0.034 Uiso 1 calc . . R
H17B H 0.2138 0.2704 0.4458 0.034 Uiso 1 calc . . R
C11 C 0.1568(4) 0.6433(4) 0.4400(2) 0.0320(9) Uani 1 d . . .
H11A H 0.1786 0.5731 0.4704 0.038 Uiso 1 calc . . R
H11B H 0.2497 0.6972 0.4115 0.038 Uiso 1 calc . . R
C3 C -0.1213(5) 0.0126(4) 0.1621(3) 0.0409(10) Uani 1 d . . .
N2 N 0.6222(5) 0.8551(5) -0.0181(2) 0.0594(12) Uani 1 d . . .
N1 N -0.2509(5) -0.0357(5) 0.1743(3) 0.0651(12) Uani 1 d . . .
C5 C 0.6579(4) 0.6637(4) 0.0694(2) 0.0306(8) Uani 1 d . . .
H5A H 0.7586 0.7051 0.0988 0.037 Uiso 1 calc . . R
H5B H 0.6568 0.5842 0.0359 0.037 Uiso 1 calc . . R
O6W O 0.5254(3) 0.0209(3) 0.34710(17) 0.0398(6) Uiso 1 d . . .
H6WA H 0.4453 0.0231 0.3420 0.060 Uiso 1 d . . R
H6WB H 0.5356 -0.0009 0.3986 0.060 Uiso 1 d . . R
O5W O 0.4354(3) -0.0159(3) 0.14848(18) 0.0463(7) Uiso 1 d . . .
H5WA H 0.5098 -0.0433 0.1448 0.069 Uiso 1 d . . R
H5WB H 0.4141 -0.0165 0.0987 0.069 Uiso 1 d . . R
C13 C 0.9138(4) 0.4292(4) 0.1081(2) 0.0227(7) Uani 1 d . . .
C15 C 0.8974(5) 0.2542(4) -0.0023(2) 0.0367(9) Uani 1 d . . .
N5 N 0.9610(5) 0.1951(4) -0.0335(2) 0.0559(11) Uani 1 d . . .
C14 C 0.8157(4) 0.3305(4) 0.0389(2) 0.0357(9) Uani 1 d . . .
H14A H 0.7201 0.2618 0.0594 0.043 Uiso 1 calc . . R
H14B H 0.7863 0.3861 0.0004 0.043 Uiso 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
Eu2 O5 2.532(2) . ?
Eu2 O6 2.517(2) . ?
Eu2 O7 2.471(2) 1_655 ?
Eu2 O4 2.421(2) . ?
Eu2 O4W 2.404(2) . ?
Eu2 O12 2.348(2) . ?
Eu2 O8 2.900(2) 1_655 ?
Eu2 C10 3.037(3) 1_655 ?
Eu2 O3W 2.423(3) . ?
Eu2 C7 2.853(4) . ?
Eu2 O9 2.300(2) . ?
Eu1 O2 2.567(3) . ?
Eu1 O1 2.457(2) . ?
Eu1 O4 2.845(2) . ?
Eu1 O10 2.411(2) 1_455 ?
Eu1 C4 2.997(3) . ?
Eu1 O2W 2.407(2) . ?
Eu1 C1 2.852(3) . ?
Eu1 O8 2.361(2) . ?
Eu1 O3 2.419(2) . ?
Eu1 O1W 2.443(2) . ?
Eu1 O11 2.350(2) . ?
O5 C7 1.254(4) . ?
O6 C7 1.250(4) . ?
O2 C1 1.248(4) . ?
O7 Eu2 2.471(2) 1_455 ?
O7 C10 1.249(4) . ?
O1 C1 1.257(4) . ?
O4 C4 1.262(4) . ?
O10 Eu1 2.411(2) 1_655 ?
O10 C13 1.235(4) . ?
C4 O3 1.242(4) . ?
C4 C5 1.507(5) . ?
O2W H2WA 0.8582 . ?
O2W H2WB 0.8589 . ?
O4W H4WA 0.8559 . ?
O4W H4WB 0.8546 . ?
C1 C2 1.529(5) . ?
O12 C16 1.236(4) . ?
O8 Eu2 2.900(2) 1_455 ?
O8 C10 1.257(4) . ?
C10 Eu2 3.037(3) 1_455 ?
C10 C11 1.520(5) . ?
O3W H3WA 0.8576 . ?
O3W H3WB 0.8558 . ?
C7 C8 1.521(5) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8498 . ?
C16 O11 1.241(4) . ?
C16 C17 1.522(5) . ?
O9 C13 1.256(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.450(5) . ?
C18 N6 1.127(5) . ?
C18 C17 1.461(5) . ?
N3 C9 1.124(5) . ?
C6 N2 1.134(5) . ?
C6 C5 1.458(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.453(6) . ?
N4 C12 1.132(6) . ?
C12 C11 1.454(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 N1 1.135(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O6W H6WA 0.7555 . ?
O6W H6WB 0.9039 . ?
O5W H5WA 0.8460 . ?
O5W H5WB 0.8466 . ?
C13 C14 1.523(5) . ?
C15 N5 1.126(5) . ?
C15 C14 1.458(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

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
O5 Eu2 O8 100.32(7) . 1_655 ?
O5 Eu2 C10 82.11(8) . 1_655 ?
O5 Eu2 C7 26.06(8) . . ?
O6 Eu2 O5 51.67(7) . . ?
O6 Eu2 O8 66.49(7) . 1_655 ?
O6 Eu2 C10 65.44(8) . 1_655 ?
O6 Eu2 C7 25.97(8) . . ?
O7 Eu2 O5 68.94(8) 1_655 . ?
O7 Eu2 O6 73.28(8) 1_655 . ?
O7 Eu2 O8 47.48(7) 1_655 1_655 ?
O7 Eu2 C10 23.45(8) 1_655 1_655 ?
O7 Eu2 C7 65.77(9) 1_655 . ?
O4 Eu2 O5 71.07(8) . . ?
O4 Eu2 O6 81.74(8) . . ?
O4 Eu2 O7 140.01(8) . 1_655 ?
O4 Eu2 O8 143.34(7) . 1_655 ?
O4 Eu2 C10 146.28(8) . 1_655 ?
O4 Eu2 O3W 70.05(8) . . ?
O4 Eu2 C7 78.05(8) . . ?
O4W Eu2 O5 144.49(9) . . ?
O4W Eu2 O6 132.70(8) . . ?
O4W Eu2 O7 79.13(9) . 1_655 ?
O4W Eu2 O4 138.98(8) . . ?
O4W Eu2 O8 66.49(8) . 1_655 ?
O4W Eu2 C10 73.94(9) . 1_655 ?
O4W Eu2 O3W 69.36(9) . . ?
O4W Eu2 C7 142.91(9) . . ?
O12 Eu2 O5 74.54(9) . . ?
O12 Eu2 O6 124.95(9) . . ?
O12 Eu2 O7 77.79(9) . 1_655 ?
O12 Eu2 O4 92.34(8) . . ?
O12 Eu2 O4W 84.11(9) . . ?
O12 Eu2 O8 120.39(8) . 1_655 ?
O12 Eu2 C10 99.99(9) . 1_655 ?
O12 Eu2 O3W 76.80(10) . . ?
O12 Eu2 C7 99.15(10) . . ?
O8 Eu2 C10 24.31(7) 1_655 1_655 ?
O3W Eu2 O5 129.94(8) . . ?
O3W Eu2 O6 145.58(9) . . ?
O3W Eu2 O7 141.06(9) . 1_655 ?
O3W Eu2 O8 129.61(8) . 1_655 ?
O3W Eu2 C10 143.29(9) . 1_655 ?
O3W Eu2 C7 147.55(9) . . ?
C7 Eu2 O8 80.59(8) . 1_655 ?
C7 Eu2 C10 69.10(9) . 1_655 ?
O9 Eu2 O5 124.50(9) . . ?
O9 Eu2 O6 76.96(9) . . ?
O9 Eu2 O7 119.26(8) . 1_655 ?
O9 Eu2 O4 83.48(8) . . ?
O9 Eu2 O4W 84.34(9) . . ?
O9 Eu2 O12 156.99(10) . . ?
O9 Eu2 O8 72.27(8) . 1_655 ?
O9 Eu2 C10 95.83(9) . 1_655 ?
O9 Eu2 O3W 80.52(10) . . ?
O9 Eu2 C7 102.07(10) . . ?
O2 Eu1 O4 115.12(7) . . ?
O2 Eu1 C4 123.82(9) . . ?
O2 Eu1 C1 25.96(9) . . ?
O1 Eu1 O2 51.79(8) . . ?
O1 Eu1 O4 67.26(7) . . ?
O1 Eu1 C4 72.07(9) . . ?
O1 Eu1 C1 26.06(9) . . ?
O4 Eu1 C4 24.77(8) . . ?
O4 Eu1 C1 92.19(8) . . ?
O10 Eu1 O2 68.58(9) 1_455 . ?
O10 Eu1 O1 73.59(8) 1_455 . ?
O10 Eu1 O4 116.06(7) 1_455 . ?
O10 Eu1 C4 96.22(9) 1_455 . ?
O10 Eu1 C1 66.40(9) 1_455 . ?
O10 Eu1 O3 76.76(8) 1_455 . ?
O10 Eu1 O1W 75.93(9) 1_455 . ?
O2W Eu1 O2 146.25(9) . . ?
O2W Eu1 O1 133.09(8) . . ?
O2W Eu1 O4 68.58(7) . . ?
O2W Eu1 O10 142.61(9) . 1_455 ?
O2W Eu1 C4 74.63(9) . . ?
O2W Eu1 C1 149.73(9) . . ?
O2W Eu1 O3 83.16(9) . . ?
O2W Eu1 O1W 69.07(8) . . ?
C1 Eu1 C4 97.89(10) . . ?
O8 Eu1 O2 72.18(8) . . ?
O8 Eu1 O1 123.93(8) . . ?
O8 Eu1 O4 154.56(7) . . ?
O8 Eu1 O10 89.37(8) . 1_455 ?
O8 Eu1 C4 164.00(9) . . ?
O8 Eu1 O2W 91.85(8) . . ?
O8 Eu1 C1 98.09(9) . . ?
O8 Eu1 O3 148.61(8) . . ?
O8 Eu1 O1W 71.81(8) . . ?
O3 Eu1 O2 125.65(9) . . ?
O3 Eu1 O1 79.33(9) . . ?
O3 Eu1 O4 48.34(7) . . ?
O3 Eu1 C4 23.57(8) . . ?
O3 Eu1 C1 101.72(10) . . ?
O3 Eu1 O1W 77.51(9) . . ?
O1W Eu1 O2 128.84(8) . . ?
O1W Eu1 O1 145.10(9) . . ?
O1W Eu1 O4 113.11(8) . . ?
O1W Eu1 C4 94.97(9) . . ?
O1W Eu1 C1 141.19(9) . . ?
O11 Eu1 O2 75.72(9) . . ?
O11 Eu1 O1 82.25(9) . . ?
O11 Eu1 O4 76.37(8) . . ?
O11 Eu1 O10 144.18(10) . 1_455 ?
O11 Eu1 C4 101.09(9) . . ?
O11 Eu1 O2W 72.78(9) . . ?
O11 Eu1 C1 80.24(10) . . ?
O11 Eu1 O8 82.51(9) . . ?
O11 Eu1 O3 124.63(9) . . ?
O11 Eu1 O1W 132.58(10) . . ?
C7 O5 Eu2 91.41(19) . . ?
C7 O6 Eu2 92.2(2) . . ?
C1 O2 Eu1 89.9(2) . . ?
C10 O7 Eu2 104.6(2) . 1_455 ?
C1 O1 Eu1 94.8(2) . . ?
Eu2 O4 Eu1 126.20(9) . . ?
C4 O4 Eu2 149.4(2) . . ?
C4 O4 Eu1 84.39(18) . . ?
C13 O10 Eu1 133.4(2) . 1_655 ?
O4 C4 Eu1 70.84(18) . . ?
O4 C4 C5 119.1(3) . . ?
O3 C4 Eu1 51.14(16) . . ?
O3 C4 O4 122.0(3) . . ?
O3 C4 C5 118.9(3) . . ?
C5 C4 Eu1 170.0(2) . . ?
Eu1 O2W H2WA 125.2 . . ?
Eu1 O2W H2WB 133.7 . . ?
H2WA O2W H2WB 100.1 . . ?
Eu2 O4W H4WA 121.4 . . ?
Eu2 O4W H4WB 130.7 . . ?
H4WA O4W H4WB 103.7 . . ?
O2 C1 Eu1 64.18(19) . . ?
O2 C1 O1 122.5(3) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 Eu1 59.16(18) . . ?
O1 C1 C2 117.4(3) . . ?
C2 C1 Eu1 168.0(3) . . ?
C16 O12 Eu2 136.8(2) . . ?
Eu1 O8 Eu2 129.95(9) . 1_455 ?
C10 O8 Eu2 84.00(18) . 1_455 ?
C10 O8 Eu1 145.2(2) . . ?
O7 C10 Eu2 51.91(16) . 1_455 ?
O7 C10 O8 122.5(3) . . ?
O7 C10 C11 118.3(3) . . ?
O8 C10 Eu2 71.70(18) . 1_455 ?
O8 C10 C11 119.2(3) . . ?
C11 C10 Eu2 165.1(2) . 1_455 ?
Eu2 O3W H3WA 116.1 . . ?
Eu2 O3W H3WB 128.8 . . ?
H3WA O3W H3WB 115.1 . . ?
C4 O3 Eu1 105.3(2) . . ?
O5 C7 Eu2 62.53(18) . . ?
O5 C7 C8 116.8(3) . . ?
O6 C7 Eu2 61.84(18) . . ?
O6 C7 O5 123.0(3) . . ?
O6 C7 C8 120.2(3) . . ?
C8 C7 Eu2 166.5(3) . . ?
Eu1 O1W H1WA 109.8 . . ?
Eu1 O1W H1WB 108.9 . . ?
H1WA O1W H1WB 109.5 . . ?
O12 C16 O11 126.7(3) . . ?
O12 C16 C17 117.9(3) . . ?
O11 C16 C17 115.4(3) . . ?
C13 O9 Eu2 150.8(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.7(3) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
N6 C18 C17 179.3(4) . . ?
N2 C6 C5 177.1(5) . . ?
C16 O11 Eu1 158.7(3) . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 113.2(3) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
N3 C9 C8 177.5(5) . . ?
N4 C12 C11 177.7(5) . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 C16 112.6(3) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 C10 111.6(3) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N1 C3 C2 178.4(5) . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 C4 111.7(3) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
H6WA O6W H6WB 106.5 . . ?
H5WA O5W H5WB 97.4 . . ?
O10 C13 O9 125.0(3) . . ?
O10 C13 C14 119.2(3) . . ?
O9 C13 C14 115.7(3) . . ?
N5 C15 C14 179.5(5) . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 C13 113.1(3) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?

_database_code_depnum_ccdc_archive 'CCDC 955419'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_2
_audit_creation_date             2014-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(H2 O), C18 H20 Gd2 N6 O16'
_chemical_formula_sum            'C18 H24 Gd2 N6 O18'
_chemical_formula_weight         926.93
_chemical_melting_point          ?
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'
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'

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

_cell_length_a                   9.2400(4)
_cell_length_b                   10.1910(4)
_cell_length_c                   16.5190(7)
_cell_angle_alpha                91.341(2)
_cell_angle_beta                 91.921(2)
_cell_angle_gamma                113.132(2)
_cell_volume                     1428.51(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5865
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_exptl_absorpt_coefficient_mu    4.694
_exptl_absorpt_correction_T_max  0.405
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9653
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'xCalibur EOS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_number_gt                4405
_reflns_number_total             5356
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.371
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.394
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0712P)²+17.0943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1413
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H4WA,H4WB} of O4W, {H1WA,H1WB} of O1W, {H6WA,H6WB} of
  O6W, {H5WA,H5WB} of O5W, {H2WA,H2WB} of O2W
 At 1.5 times of:
  {H3WA,H3WB} of O3W
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O1W) \\sim
Ueq, Uanis(O3W) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O6W(H6WA,H6WB), O3W(H3WA,H3WB), O2W(H2WA,H2WB), O5W(H5WA,H5WB), O1W(H1WA,
 H1WB), O4W(H4WA,H4WB)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C17(H17A,H17B), C14(H14A,H14B), C5(H5A,H5B), C8(H8A,H8B),
 C11(H11A,H11B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O6W O 0.5235(7) 0.5212(6) 0.8455(4) 0.0113(13) Uani 1 d . . . .
H6WA H 0.5264 0.4888 0.8924 0.014 Uiso 1 d . . R .
H6WB H 0.4529 0.5539 0.8365 0.014 Uiso 1 d . . R .
O3W O 0.5205(8) 0.7759(7) 0.7013(4) 0.0149(14) Uani 1 d . . . U
H3WA H 0.4514 0.7799 0.6652 0.022 Uiso 1 d . . R .
H3WB H 0.5244 0.6954 0.6879 0.022 Uiso 1 d . . R .
O10 O 1.0577(7) 0.9589(7) 0.6106(4) 0.0146(14) Uani 1 d . . . .
O2W O 0.4413(8) 1.2330(7) 0.7962(4) 0.0128(13) Uani 1 d . . . .
H2WA H 0.4536 1.3250 0.8004 0.015 Uiso 1 d . . R .
H2WB H 0.5245 1.2259 0.8225 0.015 Uiso 1 d . . R .
O12 O 0.5325(7) 0.8880(7) 0.8702(4) 0.0139(14) Uani 1 d . . . .
O5W O 0.4375(7) 0.4846(7) 0.6516(4) 0.0140(14) Uani 1 d . . . .
H5WA H 0.4073 0.4964 0.6030 0.017 Uiso 1 d . . R .
H5WB H 0.5092 0.4484 0.6481 0.017 Uiso 1 d . . R .
O2 O 0.0460(7) 0.7717(7) 0.7347(4) 0.0128(13) Uani 1 d . . . .
O1W O 0.1954(7) 1.2421(7) 0.7017(4) 0.0108(13) Uani 1 d . . . U
H1WA H 0.2755 1.3228 0.6890 0.013 Uiso 1 d . . R .
H1WB H 0.1095 1.2625 0.7057 0.013 Uiso 1 d . . R .
O3 O 0.4021(7) 1.1249(7) 0.6108(4) 0.0143(14) Uani 1 d . . . .
O11 O 0.3243(8) 0.9440(7) 0.8419(4) 0.0137(14) Uani 1 d . . . .
O1 O 0.2528(7) 0.8106(7) 0.6622(4) 0.0125(13) Uani 1 d . . . .
O4 O 0.5529(7) 1.0564(6) 0.6913(4) 0.0075(12) Uani 1 d . . . .
C6 C 0.6422(10) 1.2762(9) 0.5181(5) 0.0087(17) Uani 1 d . . . .
N2 N 0.6261(10) 1.3637(10) 0.4810(5) 0.0191(18) Uani 1 d . . . .
C7 C 0.8372(10) 1.2746(9) 0.8183(5) 0.0068(16) Uani 1 d . . . U
N6 N 0.4385(11) 0.6407(10) 1.0164(5) 0.0210(19) Uani 1 d . . . .
C3 C -0.1221(11) 0.5106(10) 0.6620(6) 0.0137(19) Uani 1 d . . . U
C13 C 0.9122(10) 0.9295(10) 0.6054(5) 0.0101(18) Uani 1 d . . . .
N5 N 0.9635(10) 0.6885(10) 0.4667(5) 0.0212(19) Uani 1 d . . . .
O9 O 0.8403(7) 0.9830(6) 0.6501(4) 0.0096(12) Uani 1 d . . . U
C2 C 0.0448(11) 0.5778(10) 0.6482(6) 0.0128(18) Uani 1 d . . . U
H2A H 0.0601 0.5796 0.5891 0.015 Uiso 1 calc . . R .
H2B H 0.0989 0.5204 0.6724 0.015 Uiso 1 calc . . R .
C1 C 0.1191(11) 0.7296(10) 0.6844(6) 0.0142(19) Uani 1 d . . . U
C4 C 0.5309(10) 1.1123(9) 0.6285(5) 0.0070(17) Uani 1 d . . . U
C17 C 0.3239(10) 0.8205(10) 0.9609(6) 0.0113(18) Uani 1 d . . . .
H17A H 0.3383 0.8959 1.0029 0.014 Uiso 1 calc . . R .
H17B H 0.2094 0.7684 0.9489 0.014 Uiso 1 calc . . R .
N3 N 1.2140(10) 1.5446(9) 0.8323(5) 0.0202(19) Uani 1 d . . . .
C18 C 0.3885(11) 0.7220(10) 0.9922(6) 0.0118(18) Uani 1 d . . . .
C14 C 0.8122(11) 0.8222(10) 0.5384(6) 0.0134(19) Uani 1 d . . . .
H14A H 0.7181 0.7511 0.5624 0.016 Uiso 1 calc . . R .
H14B H 0.7754 0.8734 0.4978 0.016 Uiso 1 calc . . R .
C5 C 0.6637(10) 1.1678(9) 0.5678(5) 0.0081(17) Uani 1 d . . . .
H5A H 0.7673 1.2093 0.5978 0.010 Uiso 1 calc . . R .
H5B H 0.6621 1.0873 0.5325 0.010 Uiso 1 calc . . R .
C9 C 1.0845(10) 1.4920(10) 0.8445(5) 0.0104(18) Uani 1 d . . . .
O6 O 0.9081(7) 1.2366(6) 0.7646(4) 0.0119(13) Uani 1 d . . . .
O5 O 0.7046(7) 1.1930(7) 0.8414(4) 0.0103(13) Uani 1 d . . . .
C15 C 0.8959(11) 0.7478(10) 0.4979(6) 0.0140(19) Uani 1 d . . . .
C16 C 0.4022(10) 0.8903(9) 0.8837(5) 0.0072(17) Uani 1 d . . . U
C8 C 0.9161(10) 1.4227(10) 0.8601(6) 0.0143(19) Uani 1 d . . . .
H8A H 0.8621 1.4838 0.8409 0.017 Uiso 1 calc . . R .
H8B H 0.9038 1.4138 0.9193 0.017 Uiso 1 calc . . R .
O4W O 0.7675(7) 0.7645(7) 0.7961(4) 0.0127(13) Uani 1 d . . . .
H4WA H 0.6888 0.6859 0.8069 0.015 Uiso 1 d . . R .
H4WB H 0.8442 0.7412 0.7811 0.015 Uiso 1 d . . R .
N1 N -0.2517(10) 0.4617(9) 0.6747(5) 0.0197(19) Uani 1 d . . . .
Gd1 Gd 0.24513(5) 1.02866(4) 0.72475(2) 0.00768(14) Uani 1 d . . . .
Gd2 Gd 0.72472(5) 0.97779(4) 0.77224(2) 0.00758(14) Uani 1 d . . . .
O7 O -0.1185(7) 1.0438(6) 0.9017(4) 0.0089(12) Uani 1 d . . . U
O8 O 0.0422(7) 1.0290(6) 0.8097(4) 0.0095(13) Uani 1 d . . . .
N4 N 0.0950(10) 1.3165(10) 1.0342(6) 0.027(2) Uani 1 d . . . .
C10 C 0.0177(10) 1.0648(9) 0.8791(5) 0.0096(18) Uani 1 d . . . .
C12 C 0.1263(12) 1.2392(12) 0.9923(6) 0.021(2) Uani 1 d . . . .
C11 C 0.1588(11) 1.1422(10) 0.9390(6) 0.0117(18) Uani 1 d . . . .
H11A H 0.1812 1.0711 0.9713 0.014 Uiso 1 calc . . R .
H11B H 0.2533 1.1955 0.9086 0.014 Uiso 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
O3W Gd2 2.420(7) . ?
O10 C13 1.257(11) . ?
O10 Gd1 2.411(6) 1_655 ?
O2W Gd1 2.406(6) . ?
O12 C16 1.241(10) . ?
O12 Gd2 2.366(6) . ?
O2 C1 1.258(11) . ?
O2 Gd1 2.554(6) . ?
O1W Gd1 2.429(6) . ?
O3 C4 1.271(10) . ?
O3 Gd1 2.400(6) . ?
O11 C16 1.260(11) . ?
O11 Gd1 2.346(6) . ?
O1 C1 1.259(12) . ?
O1 Gd1 2.456(6) . ?
O4 C4 1.243(11) . ?
O4 Gd1 2.820(6) . ?
O4 Gd2 2.420(6) . ?
C6 N2 1.147(12) . ?
C6 C5 1.463(12) . ?
C7 O6 1.260(10) . ?
C7 O5 1.259(10) . ?
C7 C8 1.530(12) . ?
C7 Gd2 2.859(8) . ?
N6 C18 1.167(13) . ?
C3 C2 1.450(13) . ?
C3 N1 1.131(13) . ?
C13 O9 1.259(10) . ?
C13 C14 1.534(13) . ?
N5 C15 1.152(13) . ?
O9 Gd2 2.306(6) . ?
C2 C1 1.522(13) . ?
C1 Gd1 2.856(10) . ?
C4 C5 1.549(11) . ?
C4 Gd1 2.966(8) . ?
C17 C18 1.451(12) . ?
C17 C16 1.534(12) . ?
N3 C9 1.130(12) . ?
C14 C15 1.445(12) . ?
C9 C8 1.470(12) . ?
O6 Gd2 2.522(6) . ?
O5 Gd2 2.524(6) . ?
O4W Gd2 2.396(6) . ?
Gd1 O10 2.411(6) 1_455 ?
Gd1 O8 2.381(6) . ?
Gd2 O7 2.467(6) 1_655 ?
Gd2 O8 2.814(6) 1_655 ?
Gd2 C10 2.992(9) 1_655 ?
O7 Gd2 2.467(6) 1_455 ?
O7 C10 1.261(11) . ?
O8 Gd2 2.814(6) 1_455 ?
O8 C10 1.250(10) . ?
N4 C12 1.161(13) . ?
C10 Gd2 2.992(9) 1_455 ?
C10 C11 1.540(13) . ?
C12 C11 1.433(13) . ?

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
C13 O10 Gd1 131.8(6) . 1_655 ?
C16 O12 Gd2 136.9(6) . . ?
C1 O2 Gd1 90.4(6) . . ?
C4 O3 Gd1 103.5(5) . . ?
C16 O11 Gd1 156.5(6) . . ?
C1 O1 Gd1 95.0(5) . . ?
C4 O4 Gd1 84.3(5) . . ?
C4 O4 Gd2 148.2(6) . . ?
Gd2 O4 Gd1 127.5(2) . . ?
N2 C6 C5 178.1(10) . . ?
O6 C7 C8 119.6(8) . . ?
O6 C7 Gd2 61.8(4) . . ?
O5 C7 O6 122.5(8) . . ?
O5 C7 C8 117.9(7) . . ?
O5 C7 Gd2 61.9(4) . . ?
C8 C7 Gd2 166.2(6) . . ?
N1 C3 C2 177.6(10) . . ?
O10 C13 O9 125.2(8) . . ?
O10 C13 C14 118.4(8) . . ?
O9 C13 C14 116.3(8) . . ?
C13 O9 Gd2 147.0(6) . . ?
C3 C2 C1 112.2(8) . . ?
O2 C1 O1 121.6(9) . . ?
O2 C1 C2 119.8(8) . . ?
O2 C1 Gd1 63.4(5) . . ?
O1 C1 C2 118.6(8) . . ?
O1 C1 Gd1 59.0(5) . . ?
C2 C1 Gd1 169.8(7) . . ?
O3 C4 C5 117.6(7) . . ?
O3 C4 Gd1 51.9(4) . . ?
O4 C4 O3 122.9(8) . . ?
O4 C4 C5 119.4(7) . . ?
O4 C4 Gd1 71.1(5) . . ?
C5 C4 Gd1 169.5(6) . . ?
C18 C17 C16 112.5(7) . . ?
N6 C18 C17 178.6(11) . . ?
C15 C14 C13 113.5(8) . . ?
C6 C5 C4 110.1(7) . . ?
N3 C9 C8 179.6(11) . . ?
C7 O6 Gd2 92.0(5) . . ?
C7 O5 Gd2 92.0(5) . . ?
N5 C15 C14 179.0(11) . . ?
O12 C16 O11 128.2(8) . . ?
O12 C16 C17 117.1(8) . . ?
O11 C16 C17 114.7(7) . . ?
C9 C8 C7 112.6(7) . . ?
O10 Gd1 O2 68.8(2) 1_455 . ?
O10 Gd1 O1W 76.6(2) 1_455 . ?
O10 Gd1 O1 72.9(2) 1_455 . ?
O10 Gd1 O4 115.69(19) 1_455 . ?
O10 Gd1 C1 66.1(3) 1_455 . ?
O10 Gd1 C4 96.3(2) 1_455 . ?
O2W Gd1 O10 142.9(2) . 1_455 ?
O2W Gd1 O2 146.0(2) . . ?
O2W Gd1 O1W 69.2(2) . . ?
O2W Gd1 O1 132.9(2) . . ?
O2W Gd1 O4 68.34(19) . . ?
O2W Gd1 C1 149.5(2) . . ?
O2W Gd1 C4 74.0(2) . . ?
O2 Gd1 O4 114.79(18) . . ?
O2 Gd1 C1 26.1(2) . . ?
O2 Gd1 C4 124.0(2) . . ?
O1W Gd1 O2 128.5(2) . . ?
O1W Gd1 O1 145.5(2) . . ?
O1W Gd1 O4 114.15(19) . . ?
O1W Gd1 C1 141.3(2) . . ?
O1W Gd1 C4 96.1(2) . . ?
O3 Gd1 O10 75.9(2) . 1_455 ?
O3 Gd1 O2W 83.2(2) . . ?
O3 Gd1 O2 125.8(2) . . ?
O3 Gd1 O1W 78.0(2) . . ?
O3 Gd1 O1 79.4(2) . . ?
O3 Gd1 O4 49.27(19) . . ?
O3 Gd1 C1 101.8(2) . . ?
O3 Gd1 C4 24.6(2) . . ?
O11 Gd1 O10 143.3(2) . 1_455 ?
O11 Gd1 O2W 73.4(2) . . ?
O11 Gd1 O2 74.5(2) . . ?
O11 Gd1 O1W 131.8(2) . . ?
O11 Gd1 O3 126.5(2) . . ?
O11 Gd1 O1 82.7(2) . . ?
O11 Gd1 O4 77.3(2) . . ?
O11 Gd1 C1 79.8(3) . . ?
O11 Gd1 C4 101.9(2) . . ?
O11 Gd1 O8 81.5(2) . . ?
O1 Gd1 O2 52.0(2) . . ?
O1 Gd1 O4 67.09(19) . . ?
O1 Gd1 C1 26.1(2) . . ?
O1 Gd1 C4 72.0(2) . . ?
O4 Gd1 C1 91.9(2) . . ?
O4 Gd1 C4 24.6(2) . . ?
C1 Gd1 C4 97.9(2) . . ?
O8 Gd1 O10 89.4(2) . 1_455 ?
O8 Gd1 O2W 92.8(2) . . ?
O8 Gd1 O2 71.5(2) . . ?
O8 Gd1 O1W 71.2(2) . . ?
O8 Gd1 O3 148.2(2) . . ?
O8 Gd1 O1 123.4(2) . . ?
O8 Gd1 O4 154.9(2) . . ?
O8 Gd1 C1 97.5(2) . . ?
O8 Gd1 C4 164.5(2) . . ?
O3W Gd2 O4 69.7(2) . . ?
O3W Gd2 C7 146.7(2) . . ?
O3W Gd2 O6 145.4(2) . . ?
O3W Gd2 O5 129.0(2) . . ?
O3W Gd2 O7 141.0(2) . 1_655 ?
O3W Gd2 O8 130.01(19) . 1_655 ?
O3W Gd2 C10 143.6(2) . 1_655 ?
O12 Gd2 O3W 76.8(2) . . ?
O12 Gd2 O4 91.4(2) . . ?
O12 Gd2 C7 98.6(2) . . ?
O12 Gd2 O6 124.5(2) . . ?
O12 Gd2 O5 73.9(2) . . ?
O12 Gd2 O4W 83.5(2) . . ?
O12 Gd2 O7 76.8(2) . 1_655 ?
O12 Gd2 O8 120.7(2) . 1_655 ?
O12 Gd2 C10 99.8(2) . 1_655 ?
O4 Gd2 C7 77.6(2) . . ?
O4 Gd2 O6 81.9(2) . . ?
O4 Gd2 O5 70.4(2) . . ?
O4 Gd2 O7 138.87(19) . 1_655 ?
O4 Gd2 O8 143.78(19) . 1_655 ?
O4 Gd2 C10 146.5(2) . 1_655 ?
C7 Gd2 C10 69.6(2) . 1_655 ?
O9 Gd2 O3W 80.1(2) . . ?
O9 Gd2 O12 156.8(2) . . ?
O9 Gd2 O4 82.6(2) . . ?
O9 Gd2 C7 102.0(2) . . ?
O9 Gd2 O6 77.0(2) . . ?
O9 Gd2 O5 124.0(2) . . ?
O9 Gd2 O4W 86.6(2) . . ?
O9 Gd2 O7 121.8(2) . 1_655 ?
O9 Gd2 O8 73.6(2) . 1_655 ?
O9 Gd2 C10 97.4(2) . 1_655 ?
O6 Gd2 C7 26.1(2) . . ?
O6 Gd2 O5 51.9(2) . . ?
O6 Gd2 O8 66.57(19) . 1_655 ?
O6 Gd2 C10 65.6(2) . 1_655 ?
O5 Gd2 C7 26.1(2) . . ?
O5 Gd2 O8 100.86(18) . 1_655 ?
O5 Gd2 C10 82.5(2) . 1_655 ?
O4W Gd2 O3W 70.1(2) . . ?
O4W Gd2 O4 139.6(2) . . ?
O4W Gd2 C7 142.8(2) . . ?
O4W Gd2 O6 133.1(2) . . ?
O4W Gd2 O5 143.6(2) . . ?
O4W Gd2 O7 78.9(2) . 1_655 ?
O4W Gd2 O8 66.6(2) . 1_655 ?
O4W Gd2 C10 73.5(2) . 1_655 ?
O7 Gd2 C7 65.8(2) 1_655 . ?
O7 Gd2 O6 73.5(2) 1_655 . ?
O7 Gd2 O5 68.50(19) 1_655 . ?
O7 Gd2 O8 48.77(18) 1_655 1_655 ?
O7 Gd2 C10 24.4(2) 1_655 1_655 ?
O8 Gd2 C7 81.1(2) 1_655 . ?
O8 Gd2 C10 24.6(2) 1_655 1_655 ?
C10 O7 Gd2 101.8(5) . 1_455 ?
Gd1 O8 Gd2 130.7(2) . 1_455 ?
C10 O8 Gd1 143.0(6) . . ?
C10 O8 Gd2 85.7(5) . 1_455 ?
O7 C10 Gd2 53.8(4) . 1_455 ?
O7 C10 C11 118.2(8) . . ?
O8 C10 Gd2 69.7(5) . 1_455 ?
O8 C10 O7 122.6(8) . . ?
O8 C10 C11 119.2(8) . . ?
C11 C10 Gd2 165.7(6) . 1_455 ?
N4 C12 C11 177.7(11) . . ?
C12 C11 C10 110.6(8) . . ?

_database_code_depnum_ccdc_archive 'CCDC 955420'
