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

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#
#                 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.
#
#  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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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_Eu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H36 Eu3 N4 O23'
_chemical_formula_weight         1516.71

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           cubic
_symmetry_space_group_name_H-M   Im-3

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

_cell_length_a                   37.9826(10)
_cell_length_b                   37.9826(10)
_cell_length_c                   37.9826(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     54797(2)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             17688
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4892
_exptl_absorpt_correction_T_max  0.4892
_exptl_absorpt_process_details   sadabs

_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            131578
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.99
_reflns_number_total             9417
_reflns_number_gt                8615
_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 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)+(0.1287P)²+5482.0552P] where P=(Fo²+2Fc²)/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_number_reflns         9417
_refine_ls_number_parameters     354
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.1332
_refine_ls_wR_factor_ref         0.3300
_refine_ls_wR_factor_gt          0.3266
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.034
_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
C1 C 0.2506(9) 0.9120(5) 0.1838(7) 0.097(6) Uani 1 1 d U . .
C2 C 0.2611(6) 0.9099(4) 0.1459(4) 0.108(5) Uani 1 1 d GU . .
C3 C 0.2797(6) 0.9383(3) 0.1322(4) 0.119(5) Uani 1 1 d GU . .
H3 H 0.2817 0.9590 0.1452 0.143 Uiso 1 1 calc R . .
C4 C 0.2954(6) 0.9358(4) 0.0992(5) 0.133(5) Uani 1 1 d GU . .
C5 C 0.2924(6) 0.9049(4) 0.0799(4) 0.126(5) Uani 1 1 d GU . .
H5 H 0.3029 0.9032 0.0578 0.152 Uiso 1 1 calc R . .
C6 C 0.2738(6) 0.8765(3) 0.0936(4) 0.115(4) Uani 1 1 d GDU . .
C7 C 0.2582(6) 0.8790(3) 0.1266(5) 0.107(5) Uani 1 1 d GU . .
H7 H 0.2457 0.8600 0.1357 0.128 Uiso 1 1 calc R . .
C9 C 0.3122(10) 0.9698(6) 0.0839(9) 0.144(6) Uani 1 1 d DU . .
C10 C 0.3412(10) 0.9672(6) 0.0616(10) 0.154(7) Uani 1 1 d DU . .
H10 H 0.3513 0.9459 0.0548 0.185 Uiso 1 1 calc R . .
C11 C 0.3536(16) 1.0000 0.0506(14) 0.157(9) Uani 1 2 d SDU . .
H11 H 0.3718 1.0000 0.0344 0.189 Uiso 1 2 calc SR . .
C12 C 0.3152(7) 0.9117(5) 0.2669(10) 0.116(7) Uani 1 1 d U . .
C13 C 0.3537(4) 0.9086(4) 0.2732(8) 0.134(6) Uani 1 1 d GU . .
C14 C 0.3726(5) 0.8775(3) 0.2697(7) 0.137(6) Uani 1 1 d GU . .
H14 H 0.3622 0.8579 0.2594 0.164 Uiso 1 1 calc R . .
C15 C 0.4072(5) 0.8756(4) 0.2817(7) 0.149(6) Uani 1 1 d GDU . .
C16 C 0.4228(4) 0.9049(5) 0.2971(8) 0.160(7) Uani 1 1 d GU . .
H16 H 0.4459 0.9037 0.3051 0.192 Uiso 1 1 calc R . .
C17 C 0.4039(5) 0.9360(4) 0.3006(8) 0.157(6) Uani 1 1 d GDU . .
C18 C 0.3693(5) 0.9379(3) 0.2886(8) 0.149(6) Uani 1 1 d GU . .
H18 H 0.3567 0.9587 0.2910 0.179 Uiso 1 1 calc R . .
C20 C 0.4206(10) 0.9682(4) 0.3166(11) 0.166(7) Uani 1 1 d DU . .
C21 C 0.4461(10) 0.9670(7) 0.3432(10) 0.174(8) Uani 1 1 d DU . .
H21 H 0.4577 0.9466 0.3500 0.209 Uiso 1 1 calc R . .
C22 C 0.4522(15) 1.0000 0.3583(16) 0.174(9) Uani 1 2 d SDU . .
H22 H 0.4613 1.0000 0.3810 0.209 Uiso 1 2 calc SR . .
C19 C 0.4288(4) 0.8436(3) 0.2725(3) 0.151(7) Uani 1 1 d DU . .
C25 C 0.2018(5) 0.8455(4) 0.2943(5) 0.051(4) Uani 1 1 d . . .
H25 H 0.1946 0.8648 0.3075 0.062 Uiso 1 1 calc R . .
C26 C 0.1611(5) 0.8128(5) 0.3301(4) 0.061(5) Uani 1 1 d DU . .
H26A H 0.1721 0.8055 0.3517 0.092 Uiso 1 1 calc R . .
H26B H 0.1438 0.7957 0.3233 0.092 Uiso 1 1 calc R . .
H26C H 0.1499 0.8352 0.3335 0.092 Uiso 1 1 calc R . .
C27 C 0.1972(5) 0.7852(4) 0.2827(5) 0.065(5) Uani 1 1 d DU . .
H27A H 0.1780 0.7784 0.2678 0.098 Uiso 1 1 calc R . .
H27B H 0.2030 0.7661 0.2982 0.098 Uiso 1 1 calc R . .
H27C H 0.2173 0.7909 0.2684 0.098 Uiso 1 1 calc R . .
C23 C 0.2434(7) 1.0000 0.2560(7) 0.050(6) Uani 1 2 d S . .
H23 H 0.2616 1.0000 0.2396 0.060 Uiso 1 2 calc SR . .
C24 C 0.1171(17) 1.0000 0.3745(16) 0.135(13) Uani 1 2 d SU . .
H24 H 0.0989 1.0000 0.3908 0.163 Uiso 1 2 calc SR . .
Eu1 Eu 0.18600(3) 1.0000 0.31038(3) 0.0383(3) Uani 1 2 d S . .
Eu2 Eu 0.24351(2) 0.911293(16) 0.25613(2) 0.0374(3) Uani 1 1 d . . .
N1 N 0.2987(12) 1.0000 0.0963(11) 0.139(18) Uani 1 2 d SD . .
N2 N 0.4091(15) 1.0000 0.3062(11) 0.17(2) Uani 1 2 d SD . .
N3 N 0.1871(4) 0.8157(3) 0.3033(4) 0.054(3) Uani 1 1 d DU . .
O1 O 0.2432(4) 0.8827(3) 0.2004(3) 0.057(3) Uani 1 1 d . . .
O2 O 0.2557(6) 0.9386(4) 0.2020(5) 0.114(8) Uani 1 1 d . . .
O5 O 0.3004(3) 0.8837(3) 0.2599(4) 0.053(3) Uani 1 1 d . . .
O6 O 0.3002(4) 0.9400(3) 0.2656(6) 0.093(6) Uani 1 1 d . . .
O7 O 0.4122(3) 0.8187(3) 0.2614(4) 0.063(4) Uani 1 1 d D . .
O8 O 0.4609(5) 0.8424(6) 0.2758(6) 0.126(8) Uani 1 1 d D . .
O3 O 0.2531(5) 0.8190(4) 0.0861(4) 0.088(4) Uani 1 1 d DU . .
O4 O 0.2998(6) 0.8361(5) 0.0562(5) 0.120(5) Uani 1 1 d DU . .
O11 O 0.1225(6) 1.0000 0.3372(9) 0.099(7) Uani 1 2 d SU . .
O10 O 0.1582(8) 1.0000 0.3729(5) 0.092(7) Uani 1 2 d SU . .
O12 O 0.2240(3) 0.8524(3) 0.2711(3) 0.047(3) Uani 1 1 d . . .
O9 O 0.2293(3) 0.9715(2) 0.2687(3) 0.044(3) Uani 1 1 d . . .
O1W O 0.1536(10) 1.0000 0.2571(10) 0.156(14) Uani 1 2 d SU . .
H1W H 0.1590 1.0181 0.2452 0.234 Uiso 1 1 d R . .
C8 C 0.2755(4) 0.8405(3) 0.0772(3) 0.111(4) Uani 1 1 d DU . .


_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
C1 O2 1.24(3) . ?
C1 O1 1.31(2) . ?
C1 C2 1.50(3) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 C9 1.55(3) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 C8 1.502(9) . ?
C7 H7 0.9300 . ?
C9 N1 1.342(10) . ?
C9 C10 1.393(10) . ?
C10 C11 1.395(10) . ?
C10 H10 0.9300 . ?
C11 C10 1.395(10) 27_575 ?
C11 H11 0.9300 . ?
C12 O6 1.22(2) . ?
C12 O5 1.23(2) . ?
C12 C13 1.49(3) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 C19 1.510(10) . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C20 1.506(10) . ?
C18 H18 0.9300 . ?
C20 N2 1.343(10) . ?
C20 C21 1.398(10) . ?
C21 C22 1.397(10) . ?
C21 H21 0.9300 . ?
C22 C21 1.397(10) 27_575 ?
C22 H22 0.9300 . ?
C19 O7 1.213(10) . ?
C19 O8 1.227(10) . ?
C25 O12 1.25(2) . ?
C25 N3 1.31(2) . ?
C25 H25 0.9300 . ?
C26 N3 1.425(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N3 1.450(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C23 O9 1.301(17) 27_575 ?
C23 O9 1.301(17) . ?
C23 H23 0.9300 . ?
C24 O11 1.43(6) . ?
C24 O10 1.56(6) . ?
C24 H24 0.9300 . ?
Eu1 O4 2.330(18) 12_665 ?
Eu1 O4 2.330(18) 35_665 ?
Eu1 O1W 2.37(4) . ?
Eu1 O8 2.40(2) 19_564 ?
Eu1 O8 2.404(19) 42_554 ?
Eu1 O9 2.525(11) . ?
Eu1 O9 2.525(11) 27_575 ?
Eu1 O10 2.60(2) . ?
Eu1 O11 2.62(2) . ?
Eu1 H1W 2.7685 . ?
Eu2 O2 2.349(15) . ?
Eu2 O3 2.378(15) 12_665 ?
Eu2 O1 2.379(12) . ?
Eu2 O7 2.383(13) 42_554 ?
Eu2 O9 2.399(9) . ?
Eu2 O5 2.408(12) . ?
Eu2 O12 2.425(10) . ?
Eu2 O6 2.438(14) . ?
N1 C9 1.342(10) 27_575 ?
N2 C20 1.343(10) 27_575 ?
O7 Eu2 2.383(13) 48_455 ?
O8 Eu1 2.404(19) 22_655 ?
O3 C8 1.228(9) . ?
O3 Eu2 2.378(15) 6_566 ?
O4 C8 1.229(9) . ?
O4 Eu1 2.330(18) 6_566 ?
O1W H1W 0.8499 . ?

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 C1 O1 117(2) . . ?
O2 C1 C2 122.6(18) . . ?
O1 C1 C2 118.3(17) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 117.0(14) . . ?
C7 C2 C1 122.1(12) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C9 122.5(14) . . ?
C3 C4 C9 117.2(13) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C8 117.0(11) . . ?
C5 C6 C8 121.9(11) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N1 C9 C10 125(3) . . ?
N1 C9 C4 115.0(19) . . ?
C10 C9 C4 119.6(17) . . ?
C9 C10 C11 113(3) . . ?
C9 C10 H10 123.7 . . ?
C11 C10 H10 123.7 . . ?
C10 C11 C10 127(4) . 27_575 ?
C10 C11 H11 116.7 . . ?
C10 C11 H11 116.7 27_575 . ?
O6 C12 O5 123(2) . . ?
O6 C12 C13 122.5(18) . . ?
O5 C12 C13 114.4(17) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C12 124.1(13) . . ?
C18 C13 C12 115.1(15) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C19 120.6(13) . . ?
C14 C15 C19 118.7(13) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C20 119.3(16) . . ?
C16 C17 C20 120.7(16) . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
N2 C20 C21 118(2) . . ?
N2 C20 C17 118.2(14) . . ?
C21 C20 C17 123.8(18) . . ?
C22 C21 C20 112(3) . . ?
C22 C21 H21 123.8 . . ?
C20 C21 H21 123.8 . . ?
C21 C22 C21 127(5) . 27_575 ?
C21 C22 H22 116.4 . . ?
C21 C22 H22 116.4 27_575 . ?
O7 C19 O8 121.5(17) . . ?
O7 C19 C15 115.3(15) . . ?
O8 C19 C15 123.2(17) . . ?
O12 C25 N3 130.8(17) . . ?
O12 C25 H25 114.6 . . ?
N3 C25 H25 114.6 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O9 C23 O9 113(2) 27_575 . ?
O9 C23 H23 123.7 27_575 . ?
O9 C23 H23 123.7 . . ?
O11 C24 O10 80(4) . . ?
O11 C24 H24 140.2 . . ?
O10 C24 H24 140.2 . . ?
O4 Eu1 O4 132.8(10) 12_665 35_665 ?
O4 Eu1 O1W 70.4(6) 12_665 . ?
O4 Eu1 O1W 70.4(6) 35_665 . ?
O4 Eu1 O8 150.5(7) 12_665 19_564 ?
O4 Eu1 O8 74.9(7) 35_665 19_564 ?
O1W Eu1 O8 138.2(6) . 19_564 ?
O4 Eu1 O8 74.9(7) 12_665 42_554 ?
O4 Eu1 O8 150.5(7) 35_665 42_554 ?
O1W Eu1 O8 138.2(6) . 42_554 ?
O8 Eu1 O8 76.2(10) 19_564 42_554 ?
O4 Eu1 O9 74.6(5) 12_665 . ?
O4 Eu1 O9 121.3(5) 35_665 . ?
O1W Eu1 O9 78.7(9) . . ?
O8 Eu1 O9 100.9(6) 19_564 . ?
O8 Eu1 O9 70.1(6) 42_554 . ?
O4 Eu1 O9 121.3(5) 12_665 27_575 ?
O4 Eu1 O9 74.6(5) 35_665 27_575 ?
O1W Eu1 O9 78.7(9) . 27_575 ?
O8 Eu1 O9 70.1(6) 19_564 27_575 ?
O8 Eu1 O9 100.9(6) 42_554 27_575 ?
O9 Eu1 O9 50.7(4) . 27_575 ?
O4 Eu1 O10 90.6(6) 12_665 . ?
O4 Eu1 O10 90.6(6) 35_665 . ?
O1W Eu1 O10 124.7(12) . . ?
O8 Eu1 O10 77.4(8) 19_564 . ?
O8 Eu1 O10 77.4(8) 42_554 . ?
O9 Eu1 O10 146.8(5) . . ?
O9 Eu1 O10 146.8(5) 27_575 . ?
O4 Eu1 O11 74.6(5) 12_665 . ?
O4 Eu1 O11 74.6(5) 35_665 . ?
O1W Eu1 O11 81.6(12) . . ?
O8 Eu1 O11 111.0(8) 19_564 . ?
O8 Eu1 O11 111.0(8) 42_554 . ?
O9 Eu1 O11 147.5(5) . . ?
O9 Eu1 O11 147.5(5) 27_575 . ?
O10 Eu1 O11 43.1(11) . . ?
O4 Eu1 H1W 86.5 12_665 . ?
O4 Eu1 H1W 58.9 35_665 . ?
O1W Eu1 H1W 16.8 . . ?
O8 Eu1 H1W 121.5 19_564 . ?
O8 Eu1 H1W 146.1 42_554 . ?
O9 Eu1 H1W 77.7 . . ?
O9 Eu1 H1W 64.8 27_575 . ?
O10 Eu1 H1W 131.8 . . ?
O11 Eu1 H1W 90.4 . . ?
O2 Eu2 O3 97.9(8) . 12_665 ?
O2 Eu2 O1 54.8(5) . . ?
O3 Eu2 O1 88.3(5) 12_665 . ?
O2 Eu2 O7 151.8(5) . 42_554 ?
O3 Eu2 O7 88.2(6) 12_665 42_554 ?
O1 Eu2 O7 153.3(4) . 42_554 ?
O2 Eu2 O9 78.4(5) . . ?
O3 Eu2 O9 75.2(4) 12_665 . ?
O1 Eu2 O9 127.7(4) . . ?
O7 Eu2 O9 76.6(4) 42_554 . ?
O2 Eu2 O5 93.8(6) . . ?
O3 Eu2 O5 156.6(4) 12_665 . ?
O1 Eu2 O5 81.9(5) . . ?
O7 Eu2 O5 91.0(5) 42_554 . ?
O9 Eu2 O5 127.3(4) . . ?
O2 Eu2 O12 132.3(5) . . ?
O3 Eu2 O12 75.2(5) 12_665 . ?
O1 Eu2 O12 77.6(4) . . ?
O7 Eu2 O12 75.9(4) 42_554 . ?
O9 Eu2 O12 139.8(4) . . ?
O5 Eu2 O12 81.9(4) . . ?
O2 Eu2 O6 75.9(8) . . ?
O3 Eu2 O6 150.3(4) 12_665 . ?
O1 Eu2 O6 109.9(6) . . ?
O7 Eu2 O6 85.2(6) 42_554 . ?
O9 Eu2 O6 75.1(4) . . ?
O5 Eu2 O6 52.6(4) . . ?
O12 Eu2 O6 130.4(5) . . ?
C9 N1 C9 118(3) . 27_575 ?
C20 N2 C20 128(3) 27_575 . ?
C25 N3 C26 123.4(14) . . ?
C25 N3 C27 116.1(14) . . ?
C26 N3 C27 120.4(14) . . ?
C1 O1 Eu2 92.2(13) . . ?
C1 O2 Eu2 95.6(12) . . ?
C12 O5 Eu2 92.5(12) . . ?
C12 O6 Eu2 91.5(13) . . ?
C19 O7 Eu2 144.4(10) . 48_455 ?
C19 O8 Eu1 134.0(12) . 22_655 ?
C8 O3 Eu2 130.0(12) . 6_566 ?
C8 O4 Eu1 140.6(15) . 6_566 ?
C24 O11 Eu1 121(3) . . ?
C24 O10 Eu1 116(3) . . ?
C25 O12 Eu2 124.4(10) . . ?
C23 O9 Eu2 128.7(11) . . ?
C23 O9 Eu1 98.4(10) . . ?
Eu2 O9 Eu1 132.9(5) . . ?
Eu1 O1W H1W 109.4 . . ?
O3 C8 O4 127.4(15) . . ?
O3 C8 C6 117.5(15) . . ?
O4 C8 C6 115.1(15) . . ?


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 5840.0 984.3
2 0.500 0.000 0.000 2867.3 578.0
3 0.500 0.000 0.500 2870.1 580.6
4 0.000 0.000 0.500 2865.0 582.4
5 0.500 0.500 0.000 2870.2 580.7
6 0.500 0.500 0.500 5829.7 987.6
7 0.000 0.500 0.000 2864.9 582.7
8 0.000 0.500 0.500 2865.2 576.1
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.845
_refine_diff_density_min         -9.194
_refine_diff_density_rms         0.308
_database_code_depnum_ccdc_archive 'CCDC 998805'
#######################################################################
#
#                 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_Gd

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H36 Gd3 N4 O23'
_chemical_formula_weight         1532.58

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           cubic
_symmetry_space_group_name_H-M   Im-3

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

_cell_length_a                   37.9569(9)
_cell_length_b                   37.9569(9)
_cell_length_c                   37.9569(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     54686(2)
_cell_formula_units_Z            24
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             17760
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_T_max  0.6664
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            126452
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         0.76
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9389
_reflns_number_gt                8229
_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 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)+(0.2000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9389
_refine_ls_number_parameters     376
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.1306
_refine_ls_wR_factor_ref         0.4149
_refine_ls_wR_factor_gt          0.4069
_refine_ls_goodness_of_fit_ref   1.947
_refine_ls_restrained_S_all      1.949
_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 0.18663(3) 1.0000 0.30957(2) 0.0398(4) Uani 1 2 d S . .
Gd2 Gd 0.243840(18) 0.911370(12) 0.255772(18) 0.0365(3) Uani 1 1 d . . .
O1 O 0.2426(3) 0.8828(3) 0.2011(3) 0.060(3) Uani 1 1 d U . .
O2 O 0.2552(4) 0.9391(4) 0.2017(4) 0.091(4) Uani 1 1 d U . .
O5 O 0.2996(3) 0.8834(2) 0.2592(3) 0.053(3) Uani 1 1 d . . .
O6 O 0.2997(4) 0.9401(3) 0.2664(4) 0.089(4) Uani 1 1 d . . .
O7 O 0.4121(3) 0.8186(3) 0.2613(3) 0.063(3) Uani 1 1 d D . .
O8 O 0.4621(4) 0.8424(5) 0.2770(5) 0.117(6) Uani 1 1 d D . .
O3 O 0.2542(3) 0.8186(3) 0.0869(3) 0.061(3) Uani 1 1 d DU . .
O4 O 0.2995(4) 0.8350(4) 0.0577(4) 0.093(4) Uani 1 1 d DU . .
O10 O 0.1247(6) 1.0000 0.3372(7) 0.103(7) Uani 1 2 d S . .
O11 O 0.1586(6) 1.0000 0.3709(6) 0.097(7) Uani 1 2 d S . .
O12 O 0.2245(3) 0.8526(2) 0.2702(2) 0.051(2) Uani 1 1 d . . .
C1 C 0.2524(6) 0.9112(4) 0.1831(4) 0.067(3) Uani 1 1 d DU . .
C2 C 0.2615(5) 0.9094(3) 0.1444(4) 0.061(4) Uani 1 1 d D . .
C3 C 0.2808(5) 0.9391(4) 0.1336(4) 0.079(5) Uani 1 1 d D . .
H3 H 0.2836 0.9592 0.1483 0.095 Uiso 1 1 calc R . .
C4 C 0.2956(6) 0.9375(4) 0.0998(5) 0.099(7) Uani 1 1 d D . .
C5 C 0.2931(6) 0.9060(3) 0.0809(4) 0.085(7) Uani 1 1 d D . .
H5 H 0.3054 0.9046 0.0591 0.102 Uiso 1 1 calc R . .
C6 C 0.2741(5) 0.8762(4) 0.0916(4) 0.081(4) Uani 1 1 d DU . .
C7 C 0.2591(5) 0.8783(4) 0.1251(4) 0.071(5) Uani 1 1 d D . .
H7 H 0.2471 0.8585 0.1347 0.085 Uiso 1 1 calc R . .
C9 C 0.3148(5) 0.9694(4) 0.0858(5) 0.095(7) Uani 1 1 d D . .
C10 C 0.3456(5) 0.9684(4) 0.0658(5) 0.088(6) Uani 1 1 d D . .
H10 H 0.3584 0.9472 0.0626 0.106 Uiso 1 1 calc R . .
C11 C 0.3567(9) 1.0000 0.0506(7) 0.107(11) Uani 1 2 d SD . .
H11 H 0.3716 1.0000 0.0305 0.128 Uiso 1 2 calc SR . .
C12 C 0.3153(4) 0.9117(4) 0.2672(5) 0.054(4) Uani 1 1 d . . .
C13 C 0.3540(5) 0.9079(4) 0.2727(6) 0.084(7) Uani 1 1 d D . .
C14 C 0.3733(4) 0.8771(4) 0.2681(7) 0.089(7) Uani 1 1 d D . .
H14 H 0.3623 0.8571 0.2578 0.107 Uiso 1 1 calc R . .
C15 C 0.4085(5) 0.8751(5) 0.2782(8) 0.129(9) Uani 1 1 d DU . .
C16 C 0.4235(6) 0.9049(5) 0.2935(6) 0.133(9) Uani 1 1 d DU . .
H16 H 0.4475 0.9040 0.3008 0.160 Uiso 1 1 calc R . .
C17 C 0.4049(5) 0.9361(4) 0.2987(4) 0.140(13) Uani 1 1 d DU . .
C18 C 0.3689(5) 0.9376(5) 0.2920(5) 0.086(6) Uani 1 1 d DU . .
H18 H 0.3553 0.9603 0.2964 0.103 Uiso 1 1 d R . .
C20 C 0.4210(6) 0.9708(5) 0.3117(9) 0.153(10) Uani 1 1 d DU . .
C21 C 0.4549(7) 0.9699(6) 0.3255(10) 0.162(10) Uani 1 1 d DU . .
H21 H 0.4698 0.9501 0.3226 0.194 Uiso 1 1 d R . .
C22 C 0.4692(12) 1.0000 0.3409(13) 0.163(10) Uani 1 2 d SDU . .
H22 H 0.4881 1.0000 0.3573 0.196 Uiso 1 2 d SR . .
C19 C 0.4306(5) 0.8425(4) 0.2718(3) 0.110(8) Uani 1 1 d D . .
C8 C 0.2757(3) 0.8405(4) 0.0779(3) 0.084(3) Uani 1 1 d DU . .
C25 C 0.2015(4) 0.8463(4) 0.2944(4) 0.060(4) Uani 1 1 d . . .
H25 H 0.1944 0.8690 0.3021 0.072 Uiso 1 1 d R . .
C26 C 0.1581(5) 0.8135(5) 0.3310(4) 0.066(4) Uani 1 1 d U . .
H26A H 0.1561 0.8358 0.3438 0.099 Uiso 1 1 calc R . .
H26B H 0.1631 0.7944 0.3477 0.099 Uiso 1 1 calc R . .
H26C H 0.1359 0.8086 0.3188 0.099 Uiso 1 1 calc R . .
C27 C 0.1975(5) 0.7845(4) 0.2838(6) 0.077(5) Uani 1 1 d . . .
H27A H 0.2177 0.7907 0.2690 0.115 Uiso 1 1 calc R . .
H27B H 0.1778 0.7771 0.2688 0.115 Uiso 1 1 calc R . .
H27C H 0.2040 0.7651 0.2996 0.115 Uiso 1 1 calc R . .
C23 C 0.2421(6) 1.0000 0.2550(6) 0.050(5) Uani 1 2 d S . .
H23 H 0.2587 1.0000 0.2362 0.060 Uiso 1 2 d SR . .
N1 N 0.3001(8) 1.0000 0.0970(9) 0.114(11) Uani 1 2 d SD . .
N2 N 0.4012(7) 1.0000 0.3103(7) 0.094(8) Uani 1 2 d SDU . .
O9 O 0.2311(3) 0.9719(2) 0.2679(3) 0.055(2) Uani 1 1 d . . .
O1W O 0.1566(6) 1.0000 0.2563(7) 0.109(8) Uani 1 2 d S . .
H1W H 0.1622 1.0183 0.2446 0.164 Uiso 1 1 d R . .
N3 N 0.1866(3) 0.8159(3) 0.3053(3) 0.047(3) Uani 1 1 d U . .
C24 C 0.1269(12) 1.0000 0.3711(12) 0.111(11) Uani 1 2 d SU . .
H24 H 0.1098 1.0000 0.3894 0.134 Uiso 1 2 calc SR . .


_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 O1W 2.32(2) . ?
Gd1 O8 2.351(17) 19_564 ?
Gd1 O8 2.351(17) 42_554 ?
Gd1 O4 2.371(14) 12_665 ?
Gd1 O4 2.371(14) 35_665 ?
Gd1 O9 2.547(11) 27_575 ?
Gd1 O9 2.547(11) . ?
Gd1 O11 2.56(2) . ?
Gd1 O10 2.57(2) . ?
Gd1 C23 2.95(2) . ?
Gd2 O1 2.343(11) . ?
Gd2 O2 2.346(14) . ?
Gd2 O3 2.373(12) 12_665 ?
Gd2 O5 2.373(11) . ?
Gd2 O9 2.394(9) . ?
Gd2 O7 2.393(12) 42_554 ?
Gd2 O12 2.413(9) . ?
Gd2 O6 2.417(14) . ?
Gd2 C12 2.746(15) . ?
Gd2 C1 2.777(14) . ?
O1 C1 1.330(17) . ?
O2 C1 1.27(2) . ?
O5 C12 1.267(17) . ?
O6 C12 1.230(18) . ?
O7 C19 1.211(9) . ?
O7 Gd2 2.393(12) 48_455 ?
O8 C19 1.213(9) . ?
O8 Gd1 2.351(17) 22_655 ?
O3 C8 1.213(9) . ?
O3 Gd2 2.373(12) 6_566 ?
O4 C8 1.201(9) . ?
O4 Gd1 2.371(14) 6_566 ?
O10 C24 1.29(4) . ?
O10 O11 1.81(4) . ?
O11 C24 1.20(4) . ?
O12 C25 1.290(18) . ?
C1 C2 1.511(9) . ?
C2 C7 1.394(9) . ?
C2 C3 1.405(9) . ?
C3 C4 1.403(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(9) . ?
C4 C9 1.509(10) . ?
C5 C6 1.402(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(9) . ?
C6 C8 1.45(2) . ?
C7 H7 0.9500 . ?
C9 N1 1.356(9) . ?
C9 C10 1.395(10) . ?
C10 C11 1.396(9) . ?
C10 H10 0.9500 . ?
C11 C10 1.396(9) 27_575 ?
C11 H11 0.9500 . ?
C12 C13 1.49(2) . ?
C13 C14 1.391(10) . ?
C13 C18 1.46(3) . ?
C14 C15 1.394(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(10) . ?
C15 C19 1.51(3) . ?
C16 C17 1.393(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(10) . ?
C17 C20 1.53(3) . ?
C18 H18 1.0170 . ?
C20 N2 1.340(10) . ?
C20 C21 1.389(10) . ?
C21 C22 1.394(10) . ?
C21 H21 0.9500 . ?
C22 C21 1.394(10) 27_575 ?
C22 H22 0.9500 . ?
C25 N3 1.348(18) . ?
C25 H25 0.9498 . ?
C26 N3 1.46(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.50(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 O9 1.245(15) . ?
C23 O9 1.245(15) 27_575 ?
C23 H23 0.9501 . ?
N1 C9 1.356(9) 27_575 ?
N2 C20 1.340(10) 27_575 ?
O1W H1W 0.8497 . ?
C24 H24 0.9500 . ?

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
O1W Gd1 O8 138.5(5) . 19_564 ?
O1W Gd1 O8 138.5(5) . 42_554 ?
O8 Gd1 O8 75.5(9) 19_564 42_554 ?
O1W Gd1 O4 71.9(4) . 12_665 ?
O8 Gd1 O4 148.7(6) 19_564 12_665 ?
O8 Gd1 O4 73.9(6) 42_554 12_665 ?
O1W Gd1 O4 71.9(4) . 35_665 ?
O8 Gd1 O4 73.9(6) 19_564 35_665 ?
O8 Gd1 O4 148.7(6) 42_554 35_665 ?
O4 Gd1 O4 135.1(7) 12_665 35_665 ?
O1W Gd1 O9 77.6(7) . 27_575 ?
O8 Gd1 O9 71.5(6) 19_564 27_575 ?
O8 Gd1 O9 101.3(6) 42_554 27_575 ?
O4 Gd1 O9 121.1(4) 12_665 27_575 ?
O4 Gd1 O9 75.1(4) 35_665 27_575 ?
O1W Gd1 O9 77.6(7) . . ?
O8 Gd1 O9 101.3(6) 19_564 . ?
O8 Gd1 O9 71.5(6) 42_554 . ?
O4 Gd1 O9 75.1(4) 12_665 . ?
O4 Gd1 O9 121.1(4) 35_665 . ?
O9 Gd1 O9 49.4(4) 27_575 . ?
O1W Gd1 O11 126.0(9) . . ?
O8 Gd1 O11 76.3(7) 19_564 . ?
O8 Gd1 O11 76.3(7) 42_554 . ?
O4 Gd1 O11 90.1(4) 12_665 . ?
O4 Gd1 O11 90.1(4) 35_665 . ?
O9 Gd1 O11 147.2(4) 27_575 . ?
O9 Gd1 O11 147.2(4) . . ?
O1W Gd1 O10 84.6(9) . . ?
O8 Gd1 O10 108.7(7) 19_564 . ?
O8 Gd1 O10 108.7(7) 42_554 . ?
O4 Gd1 O10 75.5(4) 12_665 . ?
O4 Gd1 O10 75.5(4) 35_665 . ?
O9 Gd1 O10 149.1(4) 27_575 . ?
O9 Gd1 O10 149.1(4) . . ?
O11 Gd1 O10 41.4(8) . . ?
O1W Gd1 C23 74.8(8) . . ?
O8 Gd1 C23 87.3(6) 19_564 . ?
O8 Gd1 C23 87.3(6) 42_554 . ?
O4 Gd1 C23 97.7(4) 12_665 . ?
O4 Gd1 C23 97.7(4) 35_665 . ?
O9 Gd1 C23 24.8(2) 27_575 . ?
O9 Gd1 C23 24.8(2) . . ?
O11 Gd1 C23 159.1(7) . . ?
O10 Gd1 C23 159.5(8) . . ?
O1 Gd2 O2 55.7(4) . . ?
O1 Gd2 O3 88.3(4) . 12_665 ?
O2 Gd2 O3 98.6(5) . 12_665 ?
O1 Gd2 O5 81.9(4) . . ?
O2 Gd2 O5 94.9(5) . . ?
O3 Gd2 O5 154.8(3) 12_665 . ?
O1 Gd2 O9 127.7(4) . . ?
O2 Gd2 O9 77.0(4) . . ?
O3 Gd2 O9 77.2(4) 12_665 . ?
O5 Gd2 O9 126.8(3) . . ?
O1 Gd2 O7 152.5(3) . 42_554 ?
O2 Gd2 O7 151.8(4) . 42_554 ?
O3 Gd2 O7 86.7(4) 12_665 42_554 ?
O5 Gd2 O7 91.3(4) . 42_554 ?
O9 Gd2 O7 77.3(4) . 42_554 ?
O1 Gd2 O12 76.5(3) . . ?
O2 Gd2 O12 132.0(4) . . ?
O3 Gd2 O12 74.1(4) 12_665 . ?
O5 Gd2 O12 81.1(3) . . ?
O9 Gd2 O12 141.6(4) . . ?
O7 Gd2 O12 76.1(3) 42_554 . ?
O1 Gd2 O6 112.0(5) . . ?
O2 Gd2 O6 77.4(6) . . ?
O3 Gd2 O6 150.2(4) 12_665 . ?
O5 Gd2 O6 53.9(4) . . ?
O9 Gd2 O6 73.2(4) . . ?
O7 Gd2 O6 84.3(5) 42_554 . ?
O12 Gd2 O6 130.3(4) . . ?
O1 Gd2 C12 99.3(5) . . ?
O2 Gd2 C12 87.4(6) . . ?
O3 Gd2 C12 172.1(5) 12_665 . ?
O5 Gd2 C12 27.4(4) . . ?
O9 Gd2 C12 99.4(4) . . ?
O7 Gd2 C12 85.6(5) 42_554 . ?
O12 Gd2 C12 105.6(4) . . ?
O6 Gd2 C12 26.6(4) . . ?
O1 Gd2 C1 28.5(4) . . ?
O2 Gd2 C1 27.2(4) . . ?
O3 Gd2 C1 95.3(5) 12_665 . ?
O5 Gd2 C1 87.1(5) . . ?
O9 Gd2 C1 102.5(4) . . ?
O7 Gd2 C1 177.9(5) 42_554 . ?
O12 Gd2 C1 105.0(4) . . ?
O6 Gd2 C1 93.6(6) . . ?
C12 Gd2 C1 92.3(6) . . ?
C1 O1 Gd2 94.2(8) . . ?
C1 O2 Gd2 95.6(10) . . ?
C12 O5 Gd2 92.9(9) . . ?
C12 O6 Gd2 91.8(10) . . ?
C19 O7 Gd2 141.2(12) . 48_455 ?
C19 O8 Gd1 134.5(12) . 22_655 ?
C8 O3 Gd2 132.3(10) . 6_566 ?
C8 O4 Gd1 140.3(11) . 6_566 ?
C24 O10 O11 42(2) . . ?
C24 O10 Gd1 110(3) . . ?
O11 O10 Gd1 68.9(10) . . ?
C24 O11 O10 45(2) . . ?
C24 O11 Gd1 115(3) . . ?
O10 O11 Gd1 69.7(12) . . ?
C25 O12 Gd2 122.6(9) . . ?
O2 C1 O1 114.3(13) . . ?
O2 C1 C2 123.8(13) . . ?
O1 C1 C2 121.8(12) . . ?
O2 C1 Gd2 57.2(8) . . ?
O1 C1 Gd2 57.3(7) . . ?
C2 C1 Gd2 173.0(15) . . ?
C7 C2 C3 124.2(13) . . ?
C7 C2 C1 122.3(12) . . ?
C3 C2 C1 111.5(11) . . ?
C4 C3 C2 116.1(13) . . ?
C4 C3 H3 122.0 . . ?
C2 C3 H3 122.0 . . ?
C5 C4 C3 118.7(14) . . ?
C5 C4 C9 122.7(13) . . ?
C3 C4 C9 118.5(12) . . ?
C4 C5 C6 125.2(16) . . ?
C4 C5 H5 117.4 . . ?
C6 C5 H5 117.4 . . ?
C7 C6 C5 115.4(15) . . ?
C7 C6 C8 113.4(12) . . ?
C5 C6 C8 128.7(12) . . ?
C2 C7 C6 119.9(14) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N1 C9 C10 122.4(17) . . ?
N1 C9 C4 112.4(12) . . ?
C10 C9 C4 125.0(13) . . ?
C9 C10 C11 117(2) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 H10 121.4 . . ?
C10 C11 C10 118(2) . 27_575 ?
C10 C11 H11 120.8 . . ?
C10 C11 H11 120.8 27_575 . ?
O6 C12 O5 120.9(15) . . ?
O6 C12 C13 124.4(14) . . ?
O5 C12 C13 114.3(13) . . ?
O6 C12 Gd2 61.6(9) . . ?
O5 C12 Gd2 59.7(8) . . ?
C13 C12 Gd2 174.0(11) . . ?
C14 C13 C18 120.6(15) . . ?
C14 C13 C12 125.8(15) . . ?
C18 C13 C12 112.1(14) . . ?
C13 C14 C15 121.1(17) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 118(2) . . ?
C14 C15 C19 122.0(17) . . ?
C16 C15 C19 120.4(14) . . ?
C17 C16 C15 123(2) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C18 C17 C16 120.5(18) . . ?
C18 C17 C20 114.6(16) . . ?
C16 C17 C20 124.9(17) . . ?
C17 C18 C13 116.2(17) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 122.8 . . ?
N2 C20 C21 124(2) . . ?
N2 C20 C17 118.3(17) . . ?
C21 C20 C17 118.1(16) . . ?
C20 C21 C22 120(3) . . ?
C20 C21 H21 121.9 . . ?
C22 C21 H21 117.7 . . ?
C21 C22 C21 110(3) 27_575 . ?
C21 C22 H22 124.8 27_575 . ?
C21 C22 H22 124.8 . . ?
O7 C19 O8 128(2) . . ?
O7 C19 C15 110.2(16) . . ?
O8 C19 C15 121.4(15) . . ?
O4 C8 O3 124.7(16) . . ?
O4 C8 C6 114.9(14) . . ?
O3 C8 C6 120.4(13) . . ?
O12 C25 N3 131.2(16) . . ?
O12 C25 H25 104.1 . . ?
N3 C25 H25 124.3 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O9 C23 O9 118(2) . 27_575 ?
O9 C23 Gd1 59.0(10) . . ?
O9 C23 Gd1 59.0(10) 27_575 . ?
O9 C23 H23 121.2 . . ?
O9 C23 H23 121.2 27_575 . ?
Gd1 C23 H23 176.0 . . ?
C9 N1 C9 118(2) 27_575 . ?
C20 N2 C20 112(3) . 27_575 ?
C23 O9 Gd2 132.7(11) . . ?
C23 O9 Gd1 96.3(10) . . ?
Gd2 O9 Gd1 130.9(5) . . ?
Gd1 O1W H1W 109.5 . . ?
C25 N3 C26 124.6(14) . . ?
C25 N3 C27 113.5(14) . . ?
C26 N3 C27 121.0(13) . . ?
O11 C24 O10 93(4) . . ?
O11 C24 H24 133.4 . . ?
O10 C24 H24 133.4 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 5903.9 1425.3
2 0.500 0.000 0.000 2841.2 522.5
3 0.500 0.000 0.500 2844.6 520.8
4 0.000 0.000 0.500 2838.7 528.4
5 0.500 0.500 0.000 2842.8 527.8
6 0.500 0.500 0.500 5895.6 1426.3
7 0.000 0.500 0.000 2840.1 521.0
8 0.000 0.500 0.500 2838.3 521.6
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.369
_refine_diff_density_min         -10.551
_refine_diff_density_rms         0.344
_database_code_depnum_ccdc_archive 'CCDC 998812'
