# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 899937'
#TrackingRef 'cif for 3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C21H9GdN3O12,2(C2H6N),CH3N,2(O),CH3
_chemical_formula_sum            'C27 H26 Gd N6 O14'
_chemical_formula_weight         815.79

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pc2(1)n

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

_cell_length_a                   10.701(2)
_cell_length_b                   16.980(4)
_cell_length_c                   18.627(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3384.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8879
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31187
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7545
_reflns_number_gt                6099
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+2.0427P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         7545
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.009

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 0.879941(13) 0.6689(2) 0.750292(17) 0.03090(8) Uani 1 1 d . . .
N3 N 0.6438(3) 0.6684(10) 0.7494(3) 0.0333(8) Uani 1 1 d . . .
N2 N 0.9989(12) 0.5414(6) 0.7550(2) 0.036(2) Uani 1 1 d . . .
N1 N 0.9972(12) 0.7989(6) 0.7439(3) 0.040(2) Uani 1 1 d . . .
O3 O 0.8165(7) 0.5754(4) 0.8448(3) 0.0481(17) Uani 1 1 d . . .
O5 O 0.7776(6) 0.5827(4) 0.6628(3) 0.0432(15) Uani 1 1 d . . .
O7 O 0.7794(6) 0.7534(3) 0.8378(3) 0.0430(15) Uani 1 1 d . . .
O10 O 0.8155(6) 0.7611(3) 0.6564(3) 0.0454(16) Uani 1 1 d . . .
O2 O 1.0451(4) 0.6506(3) 0.6617(3) 0.0519(16) Uani 1 1 d . . .
C13 C 0.5806(6) 0.7085(5) 0.8015(3) 0.0365(14) Uani 1 1 d . . .
C25 C 0.8879(8) 0.4365(7) 0.5436(4) 0.092(3) Uani 1 1 d . . .
H25A H 0.8308 0.3952 0.5565 0.137 Uiso 1 1 calc R . .
H25B H 0.9334 0.4530 0.5854 0.137 Uiso 1 1 calc R . .
H25C H 0.9453 0.4174 0.5081 0.137 Uiso 1 1 calc R . .
O8 O 0.6126(4) 0.7857(5) 0.9032(2) 0.0627(17) Uani 1 1 d . . .
O6 O 0.6145(4) 0.5519(4) 0.5949(2) 0.0619(16) Uani 1 1 d . . .
O11 O 1.1884(5) 0.7605(4) 0.8946(3) 0.0712(18) Uani 1 1 d . . .
O4 O 0.8367(6) 0.4629(4) 0.9050(3) 0.0714(18) Uani 1 1 d . . .
C21 C 1.1097(6) 0.7493(5) 0.8459(4) 0.0513(19) Uani 1 1 d . . .
C8 C 0.6635(6) 0.5858(4) 0.6477(3) 0.0395(15) Uani 1 1 d . . .
C1 C 1.1112(6) 0.5897(5) 0.6538(3) 0.0440(17) Uani 1 1 d . . .
O1 O 1.1883(5) 0.5774(4) 0.6063(3) 0.0661(16) Uani 1 1 d . . .
C14 C 0.6633(6) 0.7540(5) 0.8520(3) 0.0430(17) Uani 1 1 d . . .
C12 C 0.3819(4) 0.6718(14) 0.7529(4) 0.064(2) Uani 1 1 d . . .
H12A H 0.2954 0.6766 0.7508 0.076 Uiso 1 1 calc R . .
C20 C 1.0891(6) 0.8116(5) 0.7938(4) 0.0461(18) Uani 1 1 d . . .
C11 C 0.4499(7) 0.7067(6) 0.8037(4) 0.060(2) Uani 1 1 d . . .
H11A H 0.4091 0.7307 0.8419 0.072 Uiso 1 1 calc R . .
C10 C 0.4545(7) 0.6240(6) 0.6991(4) 0.055(2) Uani 1 1 d . . .
H10A H 0.4140 0.5932 0.6651 0.065 Uiso 1 1 calc R . .
C15 C 0.8673(7) 0.8270(4) 0.6460(4) 0.0468(19) Uani 1 1 d . . .
C18 C 1.1404(14) 0.9350(10) 0.7377(7) 0.085(5) Uani 1 1 d . . .
H18A H 1.1919 0.9787 0.7322 0.102 Uiso 1 1 calc R . .
C16 C 0.9738(7) 0.8499(5) 0.6945(3) 0.0425(16) Uani 1 1 d . . .
C19 C 1.1589(8) 0.8818(6) 0.7916(4) 0.062(2) Uani 1 1 d . . .
H19A H 1.2179 0.8920 0.8271 0.075 Uiso 1 1 calc R . .
C17 C 1.0389(10) 0.9207(5) 0.6905(4) 0.067(3) Uani 1 1 d . . .
H17A H 1.0160 0.9585 0.6570 0.080 Uiso 1 1 calc R . .
O9 O 0.8380(6) 0.8770(4) 0.5978(3) 0.0693(17) Uani 1 1 d . . .
O13 O 1.0837(6) 0.6025(5) 0.9832(3) 0.101(3) Uani 1 1 d . . .
N4 N 0.8122(6) 0.8335(5) 0.9906(4) 0.071(2) Uani 1 1 d . . .
N5 N 0.8159(7) 0.5053(5) 0.5137(3) 0.069(2) Uani 1 1 d . . .
C27 C 1.0829(6) 0.7338(6) 0.5158(3) 0.064(2) Uani 1 1 d . . .
H27A H 1.0418 0.6928 0.4893 0.095 Uiso 1 1 calc R . .
H27B H 1.0859 0.7809 0.4873 0.095 Uiso 1 1 calc R . .
H27C H 1.0374 0.7441 0.5592 0.095 Uiso 1 1 calc R . .
O12 O 1.0450(4) 0.6870(3) 0.8392(3) 0.0582(18) Uani 1 1 d . . .
C24 C 0.8884(7) 0.5749(8) 0.4913(5) 0.097(4) Uani 1 1 d . . .
H24A H 0.8324 0.6152 0.4747 0.145 Uiso 1 1 calc R . .
H24B H 0.9443 0.5605 0.4531 0.145 Uiso 1 1 calc R . .
H24C H 0.9357 0.5943 0.5313 0.145 Uiso 1 1 calc R . .
C9 C 0.5812(6) 0.6274(5) 0.7020(3) 0.0377(15) Uani 1 1 d . . .
C23 C 0.8765(10) 0.7607(8) 1.0076(4) 0.113(5) Uani 1 1 d . . .
H23A H 0.8187 0.7244 1.0290 0.169 Uiso 1 1 calc R . .
H23B H 0.9433 0.7713 1.0405 0.169 Uiso 1 1 calc R . .
H23C H 0.9099 0.7382 0.9644 0.169 Uiso 1 1 calc R . .
C22 C 0.8951(10) 0.8909(9) 0.9618(6) 0.112(4) Uani 1 1 d . . .
H22A H 0.8493 0.9379 0.9506 0.169 Uiso 1 1 calc R . .
H22B H 0.9333 0.8707 0.9190 0.169 Uiso 1 1 calc R . .
H22C H 0.9587 0.9029 0.9965 0.169 Uiso 1 1 calc R . .
O27 O 1.2862(12) 0.5617(8) 0.9187(6) 0.194(5) Uani 1 1 d . . .
N6 N 1.2152(4) 0.7080(3) 0.5343(2) 0.0613(11) Uani 1 1 d . . .
C4 C 1.1241(10) 0.3992(7) 0.7626(4) 0.048(2) Uani 1 1 d . . .
H4A H 1.1631 0.3502 0.7618 0.058 Uiso 1 1 calc R . .
C6 C 0.9677(7) 0.4860(5) 0.8069(4) 0.0486(19) Uani 1 1 d . . .
C26 C 1.2955(11) 0.7818(9) 0.5852(6) 0.126(5) Uani 1 1 d . . .
H26A H 1.3790 0.7642 0.5952 0.189 Uiso 1 1 calc R . .
H26B H 1.2520 0.7907 0.6295 0.189 Uiso 1 1 calc R . .
H26C H 1.2986 0.8298 0.5581 0.189 Uiso 1 1 calc R . .
C5 C 1.0330(8) 0.4148(5) 0.8126(5) 0.058(2) Uani 1 1 d . . .
H5A H 1.0153 0.3791 0.8491 0.070 Uiso 1 1 calc R . .
C7 C 0.8671(6) 0.5095(5) 0.8574(4) 0.0477(19) Uani 1 1 d . . .
C2 C 1.0890(7) 0.5250(5) 0.7106(3) 0.0429(17) Uani 1 1 d . . .
C3 C 1.1575(8) 0.4563(5) 0.7137(5) 0.056(2) Uani 1 1 d . . .
H3A H 1.2252 0.4486 0.6832 0.067 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.02243(10) 0.02361(11) 0.04666(11) -0.00269(5) -0.00008(13) 0.0002(4)
N3 0.0295(14) 0.034(2) 0.0361(14) -0.0057(10) -0.004(2) 0.018(4)
N2 0.034(6) 0.025(5) 0.048(4) -0.004(2) -0.004(2) 0.000(4)
N1 0.028(6) 0.030(5) 0.062(5) -0.004(3) 0.006(2) -0.006(4)
O3 0.047(4) 0.040(4) 0.057(3) 0.002(3) -0.005(2) 0.003(3)
O5 0.038(4) 0.041(3) 0.051(3) -0.010(2) 0.001(2) 0.006(3)
O7 0.032(3) 0.038(3) 0.059(3) -0.014(2) -0.004(2) 0.006(3)
O10 0.042(4) 0.034(3) 0.061(3) 0.005(2) -0.013(2) 0.005(3)
O2 0.040(3) 0.039(4) 0.077(3) -0.001(2) 0.022(2) 0.001(2)
C13 0.031(3) 0.040(4) 0.038(3) -0.002(3) 0.002(2) 0.010(3)
C25 0.103(7) 0.112(8) 0.061(4) -0.027(5) -0.013(4) 0.054(6)
O8 0.052(3) 0.089(5) 0.047(3) -0.036(3) 0.002(2) 0.003(3)
O6 0.055(3) 0.073(4) 0.057(3) -0.028(3) -0.009(2) -0.001(3)
O11 0.054(3) 0.074(4) 0.086(4) 0.001(3) -0.034(3) -0.026(4)
O4 0.087(4) 0.049(4) 0.078(4) 0.023(3) 0.018(3) 0.004(4)
C21 0.025(3) 0.046(5) 0.084(5) -0.005(4) 0.001(3) -0.001(4)
C8 0.040(4) 0.035(4) 0.044(3) -0.005(3) 0.007(2) 0.001(3)
C1 0.035(4) 0.048(5) 0.048(3) -0.015(3) 0.005(3) -0.001(4)
O1 0.048(3) 0.066(4) 0.084(3) -0.014(3) 0.020(3) 0.004(3)
C14 0.043(4) 0.045(4) 0.042(3) -0.005(3) 0.004(3) 0.007(4)
C12 0.029(2) 0.110(7) 0.052(3) -0.039(3) -0.003(3) 0.026(7)
C20 0.030(4) 0.041(4) 0.067(4) -0.017(3) 0.007(3) -0.011(3)
C11 0.034(4) 0.091(7) 0.056(4) -0.013(4) 0.010(3) 0.008(4)
C10 0.036(4) 0.075(5) 0.052(3) -0.028(4) -0.003(3) 0.004(4)
C15 0.057(5) 0.036(4) 0.047(3) 0.016(3) 0.015(3) 0.011(3)
C18 0.099(9) 0.055(8) 0.101(7) -0.003(6) 0.047(6) -0.032(6)
C16 0.051(4) 0.037(4) 0.040(3) -0.008(3) 0.007(3) -0.006(3)
C19 0.064(5) 0.069(6) 0.054(4) -0.014(4) 0.010(4) -0.032(5)
C17 0.109(8) 0.044(5) 0.048(4) -0.002(3) 0.033(5) -0.016(5)
O9 0.102(5) 0.048(3) 0.058(3) 0.010(3) -0.006(3) 0.000(4)
O13 0.087(4) 0.091(6) 0.126(5) 0.034(5) -0.013(4) 0.006(5)
N4 0.055(4) 0.078(6) 0.080(4) 0.000(4) -0.031(3) -0.011(4)
N5 0.092(5) 0.083(6) 0.034(2) -0.012(3) -0.008(3) -0.009(5)
C27 0.049(4) 0.077(7) 0.065(4) 0.028(4) -0.018(3) -0.005(4)
O12 0.040(3) 0.045(5) 0.090(3) 0.003(3) -0.016(2) -0.004(2)
C24 0.061(5) 0.127(11) 0.102(7) -0.051(7) -0.010(4) -0.004(5)
C9 0.034(4) 0.044(4) 0.035(3) -0.003(3) -0.001(2) 0.006(3)
C23 0.162(10) 0.125(11) 0.051(4) 0.004(5) -0.015(5) 0.068(8)
C22 0.103(8) 0.122(11) 0.113(8) 0.000(8) 0.010(6) 0.003(7)
O27 0.239(12) 0.168(11) 0.175(8) -0.060(8) -0.009(10) -0.076(11)
N6 0.061(3) 0.054(3) 0.068(3) 0.006(2) 0.011(2) 0.003(2)
C4 0.058(5) 0.045(5) 0.042(3) -0.013(3) -0.012(3) 0.027(4)
C6 0.047(4) 0.035(4) 0.063(4) -0.001(3) -0.020(3) 0.001(3)
C26 0.145(9) 0.132(11) 0.101(7) -0.028(7) -0.040(7) 0.080(10)
C5 0.065(5) 0.037(5) 0.073(5) 0.000(3) -0.005(4) 0.017(4)
C7 0.046(4) 0.043(5) 0.054(4) -0.013(3) 0.001(3) 0.002(3)
C2 0.039(4) 0.048(5) 0.041(3) -0.006(3) -0.005(3) 0.003(3)
C3 0.050(4) 0.048(5) 0.070(5) -0.015(4) -0.005(4) 0.018(4)

_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 O7 2.424(6) . ?
Gd1 O2 2.437(4) . ?
Gd1 O12 2.440(5) . ?
Gd1 O10 2.446(6) . ?
Gd1 O5 2.450(7) . ?
Gd1 O3 2.467(7) . ?
Gd1 N2 2.513(11) . ?
Gd1 N3 2.527(4) . ?
Gd1 N1 2.542(11) . ?
N3 C9 1.310(12) . ?
N3 C13 1.365(10) . ?
N2 C2 1.301(12) . ?
N2 C6 1.390(11) . ?
N1 C16 1.288(12) . ?
N1 C20 1.370(12) . ?
O3 C7 1.265(10) . ?
O5 C8 1.253(9) . ?
O7 C14 1.270(9) . ?
O10 C15 1.263(10) . ?
O2 C1 1.262(9) . ?
C13 C11 1.400(9) . ?
C13 C14 1.505(10) . ?
C25 N5 1.507(13) . ?
O8 C14 1.222(8) . ?
O6 C8 1.255(8) . ?
O11 C21 1.252(8) . ?
O4 C7 1.232(9) . ?
C21 O12 1.271(9) . ?
C21 C20 1.453(11) . ?
C8 C9 1.516(9) . ?
C1 O1 1.229(7) . ?
C1 C2 1.543(10) . ?
C12 C11 1.333(13) . ?
C12 C10 1.505(13) . ?
C20 C19 1.407(12) . ?
C10 C9 1.357(10) . ?
C15 O9 1.275(9) . ?
C15 C16 1.507(10) . ?
C18 C19 1.37(2) . ?
C18 C17 1.417(16) . ?
C16 C17 1.391(12) . ?
N4 C22 1.423(14) . ?
N4 C23 1.449(13) . ?
N5 C24 1.474(14) . ?
C27 N6 1.522(8) . ?
N6 C26 1.790(15) . ?
C4 C5 1.373(11) . ?
C4 C3 1.378(16) . ?
C6 C5 1.401(11) . ?
C6 C7 1.484(10) . ?
C2 C3 1.379(12) . ?

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
O7 Gd1 O2 148.5(2) . . ?
O7 Gd1 O12 77.9(2) . . ?
O2 Gd1 O12 87.18(11) . . ?
O7 Gd1 O10 88.7(3) . . ?
O2 Gd1 O10 78.6(2) . . ?
O12 Gd1 O10 127.5(2) . . ?
O7 Gd1 O5 127.09(8) . . ?
O2 Gd1 O5 78.32(19) . . ?
O12 Gd1 O5 148.2(2) . . ?
O10 Gd1 O5 77.34(16) . . ?
O7 Gd1 O3 77.21(17) . . ?
O2 Gd1 O3 126.9(2) . . ?
O12 Gd1 O3 78.2(2) . . ?
O10 Gd1 O3 147.64(8) . . ?
O5 Gd1 O3 88.1(3) . . ?
O7 Gd1 N2 135.35(19) . . ?
O2 Gd1 N2 63.0(2) . . ?
O12 Gd1 N2 73.6(3) . . ?
O10 Gd1 N2 135.97(19) . . ?
O5 Gd1 N2 74.6(3) . . ?
O3 Gd1 N2 63.9(3) . . ?
O7 Gd1 N3 64.1(3) . . ?
O2 Gd1 N3 136.06(17) . . ?
O12 Gd1 N3 136.76(18) . . ?
O10 Gd1 N3 73.5(3) . . ?
O5 Gd1 N3 63.0(3) . . ?
O3 Gd1 N3 74.2(3) . . ?
N2 Gd1 N3 120.2(5) . . ?
O7 Gd1 N1 74.7(3) . . ?
O2 Gd1 N1 73.8(2) . . ?
O12 Gd1 N1 64.2(3) . . ?
O10 Gd1 N1 63.3(3) . . ?
O5 Gd1 N1 135.1(2) . . ?
O3 Gd1 N1 136.7(2) . . ?
N2 Gd1 N1 119.99(11) . . ?
N3 Gd1 N1 119.8(4) . . ?
C9 N3 C13 119.4(4) . . ?
C9 N3 Gd1 121.2(5) . . ?
C13 N3 Gd1 119.3(6) . . ?
C2 N2 C6 118.4(10) . . ?
C2 N2 Gd1 122.5(6) . . ?
C6 N2 Gd1 119.1(7) . . ?
C16 N1 C20 121.2(10) . . ?
C16 N1 Gd1 121.4(7) . . ?
C20 N1 Gd1 117.3(6) . . ?
C7 O3 Gd1 125.7(6) . . ?
C8 O5 Gd1 124.0(5) . . ?
C14 O7 Gd1 125.4(5) . . ?
C15 O10 Gd1 123.6(5) . . ?
C1 O2 Gd1 126.1(5) . . ?
N3 C13 C11 120.3(7) . . ?
N3 C13 C14 114.2(6) . . ?
C11 C13 C14 125.5(6) . . ?
O11 C21 O12 124.3(8) . . ?
O11 C21 C20 118.4(8) . . ?
O12 C21 C20 117.2(6) . . ?
O5 C8 O6 124.3(6) . . ?
O5 C8 C9 115.9(6) . . ?
O6 C8 C9 119.6(6) . . ?
O1 C1 O2 126.9(8) . . ?
O1 C1 C2 118.4(8) . . ?
O2 C1 C2 114.7(5) . . ?
O8 C14 O7 126.9(7) . . ?
O8 C14 C13 116.9(6) . . ?
O7 C14 C13 116.1(6) . . ?
C11 C12 C10 115.4(4) . . ?
N1 C20 C19 119.7(9) . . ?
N1 C20 C21 116.6(7) . . ?
C19 C20 C21 123.7(7) . . ?
C12 C11 C13 122.4(7) . . ?
C9 C10 C12 117.8(7) . . ?
O10 C15 O9 126.2(8) . . ?
O10 C15 C16 117.9(6) . . ?
O9 C15 C16 115.9(7) . . ?
C19 C18 C17 116.9(11) . . ?
N1 C16 C17 121.4(9) . . ?
N1 C16 C15 113.7(8) . . ?
C17 C16 C15 124.8(8) . . ?
C18 C19 C20 120.3(9) . . ?
C16 C17 C18 120.0(10) . . ?
C22 N4 C23 111.8(8) . . ?
C24 N5 C25 117.2(7) . . ?
C21 O12 Gd1 124.5(5) . . ?
N3 C9 C10 124.0(6) . . ?
N3 C9 C8 113.6(6) . . ?
C10 C9 C8 122.3(6) . . ?
C27 N6 C26 111.4(6) . . ?
C5 C4 C3 119.8(9) . . ?
N2 C6 C5 121.2(9) . . ?
N2 C6 C7 115.7(8) . . ?
C5 C6 C7 123.1(8) . . ?
C4 C5 C6 118.0(9) . . ?
O4 C7 O3 126.0(7) . . ?
O4 C7 C6 118.4(7) . . ?
O3 C7 C6 115.6(8) . . ?
N2 C2 C3 123.2(8) . . ?
N2 C2 C1 113.4(8) . . ?
C3 C2 C1 123.3(7) . . ?
C2 C3 C4 119.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.275