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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1033136'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        C51H35Eu2N5O13
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H35 Eu2 N5 O13'
_chemical_formula_weight         1229.76

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           ?
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.6080(2)
_cell_length_b                   14.21450(10)
_cell_length_c                   14.8980(5)
_cell_angle_alpha                69.321(11)
_cell_angle_beta                 67.503(12)
_cell_angle_gamma                78.329(15)
_cell_volume                     2300.88(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_absorpt_coefficient_mu    2.775
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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            18332
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.51
_reflns_number_total             10155
_reflns_number_gt                9383
_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)+(0.1209P)²+3.8602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10155
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.435609(17) 0.481576(14) 0.403678(14) 0.01951(9) Uani 1 1 d . . .
Eu2 Eu 0.948456(16) 0.946140(14) -0.092971(14) 0.01788(9) Uani 1 1 d . . .
O14 O 0.4436(3) 0.5094(3) 0.2220(3) 0.0339(8) Uani 1 1 d . . .
O13 O 1.0704(3) 0.8209(3) -0.1761(3) 0.0341(8) Uani 1 1 d . . .
O12 O 0.5297(3) 0.6056(2) 0.4401(2) 0.0274(7) Uani 1 1 d . . .
O11 O 0.8052(3) 0.9528(3) 0.0647(2) 0.0325(7) Uani 1 1 d . . .
O10 O 0.8713(3) 0.9886(3) 0.1673(3) 0.0379(8) Uani 1 1 d . . .
O9 O 1.3627(3) 0.5813(3) -0.3620(3) 0.0326(7) Uani 1 1 d . . .
O8 O 1.3072(3) 0.5623(3) -0.4795(3) 0.0349(8) Uani 1 1 d . . .
O7 O 0.9910(3) 0.9529(3) -0.2686(3) 0.0359(8) Uani 1 1 d . . .
O6 O 0.0352(3) 0.8545(3) 0.0248(3) 0.0385(8) Uani 1 1 d . . .
C30 C 0.5354(4) 0.6726(3) 0.3549(3) 0.0249(8) Uani 1 1 d . . .
O20 O 0.5081(4) 0.6555(3) 0.2912(3) 0.0420(9) Uani 1 1 d . . .
N1 N 0.2659(3) 0.3608(3) 0.5179(3) 0.0307(8) Uani 1 1 d . . .
O4 O 0.2877(3) 0.5610(4) 0.3287(3) 0.0448(10) Uani 1 1 d . . .
C2 C 0.7014(4) 0.9063(3) 0.2413(3) 0.0248(8) Uani 1 1 d . . .
C1 C 0.7993(4) 0.9531(3) 0.1502(3) 0.0262(8) Uani 1 1 d . . .
O3 O 0.1003(3) 0.8774(3) 0.1335(3) 0.0320(7) Uani 1 1 d . . .
N4 N 0.7534(4) 0.9759(3) -0.1242(3) 0.0315(8) Uani 1 1 d . . .
N2 N 0.8314(4) 0.7919(3) -0.0197(3) 0.0336(9) Uani 1 1 d . . .
C29 C 0.1721(4) 0.7313(3) 0.0815(3) 0.0236(8) Uani 1 1 d . . .
C28 C 0.5700(4) 0.7732(3) 0.3375(3) 0.0235(8) Uani 1 1 d . . .
C27 C 0.6594(4) 0.8186(3) 0.2500(3) 0.0263(9) Uani 1 1 d . . .
H27A H 0.6912 0.7899 0.1971 0.032 Uiso 1 1 calc R . .
C26 C 0.2942(4) 0.5986(3) 0.1583(3) 0.0266(9) Uani 1 1 d . . .
C25 C 0.2163(4) 0.6833(3) 0.1604(3) 0.0241(8) Uani 1 1 d . . .
H25A H 0.1933 0.7082 0.2155 0.029 Uiso 1 1 calc R . .
N3 N 0.4462(4) 0.3146(3) 0.3639(3) 0.0323(9) Uani 1 1 d . . .
C23 C 1.3029(4) 0.6077(4) -0.4196(3) 0.0269(9) Uani 1 1 d . . .
C22 C 1.1052(4) 0.8286(4) -0.3470(4) 0.0275(9) Uani 1 1 d . . .
C21 C 0.0964(4) 0.8271(3) 0.0805(3) 0.0266(9) Uani 1 1 d . . .
C20 C 0.5166(4) 0.8208(4) 0.4126(3) 0.0292(9) Uani 1 1 d . . .
H20A H 0.4564 0.7918 0.4705 0.035 Uiso 1 1 calc R . .
C19 C 1.0520(4) 0.8697(4) -0.2577(4) 0.0273(9) Uani 1 1 d . . .
C18 C 0.6474(4) 0.9523(4) 0.3182(4) 0.0309(9) Uani 1 1 d . . .
H18A H 0.6748 1.0105 0.3136 0.037 Uiso 1 1 calc R . .
C17 C 0.3440(4) 0.5531(3) 0.2418(4) 0.0285(9) Uani 1 1 d . . .
C16 C 1.1811(4) 0.7426(4) -0.3421(3) 0.0269(8) Uani 1 1 d . . .
H16A H 1.2028 0.7117 -0.2847 0.032 Uiso 1 1 calc R . .
C15 C 0.2644(4) 0.2755(4) 0.4967(4) 0.0313(10) Uani 1 1 d . . .
C14 C 0.2023(4) 0.6906(4) 0.0023(4) 0.0335(10) Uani 1 1 d . . .
H14A H 0.1717 0.7207 -0.0499 0.040 Uiso 1 1 calc R . .
C13 C 0.3261(5) 0.5601(4) 0.0767(4) 0.0347(10) Uani 1 1 d . . .
H13A H 0.3792 0.5044 0.0736 0.042 Uiso 1 1 calc R . .
C12 C 0.2786(5) 0.6047(4) 0.0007(4) 0.0408(12) Uani 1 1 d . . .
H12A H 0.2977 0.5773 -0.0522 0.049 Uiso 1 1 calc R . .
C11 C 0.3569(4) 0.2526(4) 0.4130(4) 0.0320(10) Uani 1 1 d . . .
C58 C 1.2246(4) 0.7027(4) -0.4233(3) 0.0268(9) Uani 1 1 d . . .
C57 C 0.6807(4) 0.9002(4) -0.0769(4) 0.0331(10) Uani 1 1 d . . .
C56 C 0.6476(5) 0.7237(5) 0.0303(4) 0.0418(13) Uani 1 1 d . . .
C55 C 0.7231(4) 0.8035(4) -0.0215(4) 0.0327(10) Uani 1 1 d . . .
C54 C 1.0771(5) 0.8771(4) -0.4342(4) 0.0374(11) Uani 1 1 d . . .
H54A H 1.0274 0.9354 -0.4377 0.045 Uiso 1 1 calc R . .
C53 C 0.5528(5) 0.9114(4) 0.4017(4) 0.0364(11) Uani 1 1 d . . .
H53A H 0.5140 0.9449 0.4502 0.044 Uiso 1 1 calc R . .
C52 C 0.1773(5) 0.2069(5) 0.5551(5) 0.0440(13) Uani 1 1 d . . .
C51 C 0.5313(5) 0.2946(4) 0.2856(4) 0.0394(12) Uani 1 1 d . . .
H51A H 0.5912 0.3369 0.2513 0.047 Uiso 1 1 calc R . .
C50 C 0.5686(5) 0.9140(5) -0.0803(5) 0.0447(13) Uani 1 1 d . . .
C49 C 0.7164(6) 1.0633(5) -0.1772(5) 0.0459(13) Uani 1 1 d . . .
H49A H 0.7666 1.1143 -0.2120 0.055 Uiso 1 1 calc R . .
C48 C 1.1229(5) 0.8391(5) -0.5166(4) 0.0444(13) Uani 1 1 d . . .
H48A H 1.1059 0.8731 -0.5760 0.053 Uiso 1 1 calc R . .
C47 C 0.7985(6) 0.6194(4) 0.0880(5) 0.0564(17) Uani 1 1 d . . .
H47A H 0.8272 0.5586 0.1244 0.068 Uiso 1 1 calc R . .
C46 C 0.3560(6) 0.1676(4) 0.3853(5) 0.0454(13) Uani 1 1 d . . .
C45 C 0.0905(5) 0.3138(6) 0.6603(5) 0.0546(16) Uani 1 1 d . . .
H45A H 0.0337 0.3283 0.7168 0.065 Uiso 1 1 calc R . .
C44 C 0.1823(6) 0.1196(5) 0.5274(5) 0.0561(17) Uani 1 1 d . . .
H44A H 0.1256 0.0745 0.5666 0.067 Uiso 1 1 calc R . .
C43 C 0.5366(7) 0.2135(5) 0.2511(5) 0.0549(16) Uani 1 1 d . . .
H43A H 0.5988 0.2018 0.1962 0.066 Uiso 1 1 calc R . .
C42 C 0.1789(4) 0.3795(5) 0.5971(4) 0.0426(12) Uani 1 1 d . . .
H42A H 0.1762 0.4387 0.6113 0.051 Uiso 1 1 calc R . .
C41 C 0.8666(5) 0.7029(4) 0.0332(5) 0.0443(13) Uani 1 1 d . . .
H41A H 0.9411 0.6948 0.0344 0.053 Uiso 1 1 calc R . .
C40 C 0.0892(5) 0.2287(5) 0.6380(5) 0.0500(15) Uani 1 1 d . . .
H40A H 0.0302 0.1859 0.6777 0.060 Uiso 1 1 calc R . .
C68 C 1.1933(5) 0.7515(4) -0.5101(4) 0.0418(12) Uani 1 1 d . . .
H68A H 1.2203 0.7242 -0.5639 0.050 Uiso 1 1 calc R . .
N5 N 0.0916(6) 0.3882(6) 0.2581(5) 0.0690(18) Uani 1 1 d . . .
C66 C 0.6892(6) 0.6312(5) 0.0858(5) 0.0499(15) Uani 1 1 d . . .
H66A H 0.6422 0.5778 0.1211 0.060 Uiso 1 1 calc R . .
C65 C 0.6061(7) 1.0837(6) -0.1840(6) 0.0613(19) Uani 1 1 d . . .
H65A H 0.5831 1.1475 -0.2203 0.074 Uiso 1 1 calc R . .
C64 C 0.2676(6) 0.1006(5) 0.4457(6) 0.0540(16) Uani 1 1 d . . .
H64A H 0.2683 0.0433 0.4288 0.065 Uiso 1 1 calc R . .
C63 C 0.5381(6) 0.7385(7) 0.0242(6) 0.063(2) Uani 1 1 d . . .
H63A H 0.4910 0.6851 0.0565 0.076 Uiso 1 1 calc R . .
C62 C 0.4975(5) 0.8302(7) -0.0283(6) 0.0569(18) Uani 1 1 d . . .
H62A H 0.4233 0.8381 -0.0304 0.068 Uiso 1 1 calc R . .
C61 C 0.4467(7) 0.1511(5) 0.3008(5) 0.0533(16) Uani 1 1 d . . .
H61A H 0.4469 0.0981 0.2779 0.064 Uiso 1 1 calc R . .
C60 C 0.5324(6) 1.0086(7) -0.1367(6) 0.0576(18) Uani 1 1 d . . .
H60A H 0.4594 1.0200 -0.1418 0.069 Uiso 1 1 calc R . .
C72 C 0.0341(10) 0.4457(10) 0.1999(9) 0.097(3) Uani 1 1 d . . .
H72A H 0.0490 0.4335 0.1386 0.117 Uiso 1 1 calc R . .
O32 O -0.0390(8) 0.5154(8) 0.2187(7) 0.123(3) Uani 1 1 d . . .
C71 C 0.0733(10) 0.4039(9) 0.3542(8) 0.093(3) Uani 1 1 d . . .
H71A H 0.0143 0.4575 0.3643 0.140 Uiso 1 1 calc R . .
H71B H 0.1435 0.4216 0.3529 0.140 Uiso 1 1 calc R . .
H71C H 0.0498 0.3431 0.4091 0.140 Uiso 1 1 calc R . .
C70 C 0.1781(11) 0.3097(11) 0.2332(12) 0.135(5) Uani 1 1 d . . .
H70A H 0.1844 0.3050 0.1686 0.202 Uiso 1 1 calc R . .
H70B H 0.1571 0.2466 0.2850 0.202 Uiso 1 1 calc R . .
H70C H 0.2508 0.3250 0.2293 0.202 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O8 2.338(3) 1_456 ?
Eu1 O12 2.381(3) 2_666 ?
Eu1 O4 2.419(4) . ?
Eu1 O9 2.431(3) 2_765 ?
Eu1 O14 2.559(4) . ?
Eu1 O20 2.564(4) . ?
Eu1 N3 2.609(4) . ?
Eu1 O12 2.611(3) . ?
Eu1 N1 2.657(4) . ?
Eu1 C17 2.848(5) . ?
Eu1 C30 2.961(4) . ?
Eu1 Eu1 4.0149(5) 2_666 ?
Eu2 O6 2.291(4) 1_655 ?
Eu2 O10 2.336(3) 2_775 ?
Eu2 O3 2.371(3) 2_675 ?
Eu2 O11 2.372(3) . ?
Eu2 O7 2.432(3) . ?
Eu2 O13 2.461(3) . ?
Eu2 N2 2.561(4) . ?
Eu2 N4 2.600(4) . ?
Eu2 C19 2.787(5) . ?
Eu2 C21 3.217(5) 2_675 ?
Eu2 Eu2 4.2736(5) 2_775 ?
O14 C17 1.257(6) . ?
O13 C19 1.253(6) . ?
O12 C30 1.276(5) . ?
O12 Eu1 2.381(3) 2_666 ?
O11 C1 1.250(6) . ?
O10 C1 1.262(6) . ?
O10 Eu2 2.336(3) 2_775 ?
O9 C23 1.265(6) . ?
O9 Eu1 2.431(3) 2_765 ?
O8 C23 1.255(6) . ?
O8 Eu1 2.338(3) 1_654 ?
O7 C19 1.269(6) . ?
O6 C21 1.256(6) . ?
O6 Eu2 2.291(4) 1_455 ?
C30 O20 1.233(6) . ?
C30 C28 1.486(6) . ?
N1 C42 1.334(6) . ?
N1 C15 1.361(7) . ?
O4 C17 1.249(6) . ?
C2 C27 1.398(6) . ?
C2 C18 1.399(6) . ?
C2 C1 1.489(6) . ?
O3 C21 1.257(6) . ?
O3 Eu2 2.371(3) 2_675 ?
N4 C49 1.318(8) . ?
N4 C57 1.365(7) . ?
N2 C41 1.324(7) . ?
N2 C55 1.351(7) . ?
C29 C14 1.385(7) . ?
C29 C25 1.393(6) . ?
C29 C21 1.496(6) . ?
C28 C20 1.392(6) . ?
C28 C27 1.401(6) . ?
C26 C25 1.392(6) . ?
C26 C13 1.395(7) . ?
C26 C17 1.492(6) . ?
N3 C51 1.322(7) . ?
N3 C11 1.377(6) . ?
C23 C58 1.500(6) . ?
C22 C54 1.381(7) . ?
C22 C16 1.391(6) . ?
C22 C19 1.507(6) . ?
C21 Eu2 3.217(5) 2_675 ?
C20 C53 1.388(7) . ?
C18 C53 1.393(7) . ?
C16 C58 1.391(6) . ?
C15 C52 1.421(7) . ?
C15 C11 1.428(7) . ?
C14 C12 1.394(7) . ?
C13 C12 1.378(7) . ?
C11 C46 1.411(7) . ?
C58 C68 1.399(7) . ?
C57 C50 1.405(7) . ?
C57 C55 1.447(8) . ?
C56 C63 1.386(10) . ?
C56 C66 1.404(10) . ?
C56 C55 1.430(7) . ?
C54 C48 1.389(7) . ?
C52 C40 1.391(9) . ?
C52 C44 1.422(9) . ?
C51 C43 1.399(8) . ?
C50 C60 1.404(10) . ?
C50 C62 1.439(10) . ?
C49 C65 1.398(9) . ?
C48 C68 1.372(8) . ?
C47 C66 1.366(10) . ?
C47 C41 1.416(8) . ?
C46 C61 1.394(9) . ?
C46 C64 1.420(9) . ?
C45 C40 1.369(10) . ?
C45 C42 1.413(8) . ?
C44 C64 1.351(10) . ?
C43 C61 1.386(10) . ?
N5 C72 1.299(12) . ?
N5 C70 1.436(13) . ?
N5 C71 1.452(12) . ?
C65 C60 1.366(11) . ?
C63 C62 1.375(12) . ?
C72 O32 1.241(14) . ?

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
O8 Eu1 O12 74.81(13) 1_456 2_666 ?
O8 Eu1 O4 77.13(14) 1_456 . ?
O12 Eu1 O4 144.35(12) 2_666 . ?
O8 Eu1 O9 135.60(12) 1_456 2_765 ?
O12 Eu1 O9 72.34(12) 2_666 2_765 ?
O4 Eu1 O9 142.66(12) . 2_765 ?
O8 Eu1 O14 127.43(12) 1_456 . ?
O12 Eu1 O14 156.62(11) 2_666 . ?
O4 Eu1 O14 52.01(12) . . ?
O9 Eu1 O14 91.10(11) 2_765 . ?
O8 Eu1 O20 86.82(14) 1_456 . ?
O12 Eu1 O20 122.43(11) 2_666 . ?
O4 Eu1 O20 76.97(15) . . ?
O9 Eu1 O20 86.32(14) 2_765 . ?
O14 Eu1 O20 71.16(12) . . ?
O8 Eu1 N3 136.21(14) 1_456 . ?
O12 Eu1 N3 92.74(12) 2_666 . ?
O4 Eu1 N3 92.50(16) . . ?
O9 Eu1 N3 74.63(13) 2_765 . ?
O14 Eu1 N3 66.45(12) . . ?
O20 Eu1 N3 132.67(12) . . ?
O8 Eu1 O12 65.84(12) 1_456 . ?
O12 Eu1 O12 73.02(11) 2_666 . ?
O4 Eu1 O12 114.23(14) . . ?
O9 Eu1 O12 76.49(12) 2_765 . ?
O14 Eu1 O12 119.97(11) . . ?
O20 Eu1 O12 49.89(10) . . ?
N3 Eu1 O12 150.56(12) . . ?
O8 Eu1 N1 74.34(13) 1_456 . ?
O12 Eu1 N1 73.86(12) 2_666 . ?
O4 Eu1 N1 77.74(14) . . ?
O9 Eu1 N1 122.34(13) 2_765 . ?
O14 Eu1 N1 103.15(13) . . ?
O20 Eu1 N1 151.23(14) . . ?
N3 Eu1 N1 61.87(13) . . ?
O12 Eu1 N1 133.29(11) . . ?
O8 Eu1 C17 102.04(14) 1_456 . ?
O12 Eu1 C17 164.77(12) 2_666 . ?
O4 Eu1 C17 25.83(13) . . ?
O9 Eu1 C17 117.05(13) 2_765 . ?
O14 Eu1 C17 26.20(13) . . ?
O20 Eu1 C17 71.65(12) . . ?
N3 Eu1 C17 79.20(13) . . ?
O12 Eu1 C17 119.78(12) . . ?
N1 Eu1 C17 90.92(13) . . ?
O8 Eu1 C30 74.27(13) 1_456 . ?
O12 Eu1 C30 98.42(11) 2_666 . ?
O4 Eu1 C30 94.67(15) . . ?
O9 Eu1 C30 81.85(13) 2_765 . ?
O14 Eu1 C30 95.32(12) . . ?
O20 Eu1 C30 24.46(11) . . ?
N3 Eu1 C30 149.50(13) . . ?
O12 Eu1 C30 25.49(10) . . ?
N1 Eu1 C30 148.61(13) . . ?
C17 Eu1 C30 94.94(13) . . ?
O8 Eu1 Eu1 65.06(9) 1_456 2_666 ?
O12 Eu1 Eu1 38.47(8) 2_666 2_666 ?
O4 Eu1 Eu1 138.50(11) . 2_666 ?
O9 Eu1 Eu1 70.62(8) 2_765 2_666 ?
O14 Eu1 Eu1 150.37(9) . 2_666 ?
O20 Eu1 Eu1 84.21(8) . 2_666 ?
N3 Eu1 Eu1 126.49(10) . 2_666 ?
O12 Eu1 Eu1 34.56(7) . 2_666 ?
N1 Eu1 Eu1 106.33(9) . 2_666 ?
C17 Eu1 Eu1 153.55(9) . 2_666 ?
C30 Eu1 Eu1 59.98(8) . 2_666 ?
O6 Eu2 O10 78.27(15) 1_655 2_775 ?
O6 Eu2 O3 125.00(14) 1_655 2_675 ?
O10 Eu2 O3 77.55(14) 2_775 2_675 ?
O6 Eu2 O11 76.53(13) 1_655 . ?
O10 Eu2 O11 127.51(13) 2_775 . ?
O3 Eu2 O11 80.53(12) 2_675 . ?
O6 Eu2 O7 131.91(13) 1_655 . ?
O10 Eu2 O7 80.35(14) 2_775 . ?
O3 Eu2 O7 90.93(12) 2_675 . ?
O11 Eu2 O7 147.14(13) . . ?
O6 Eu2 O13 79.67(13) 1_655 . ?
O10 Eu2 O13 77.47(14) 2_775 . ?
O3 Eu2 O13 139.55(12) 2_675 . ?
O11 Eu2 O13 139.70(12) . . ?
O7 Eu2 O13 53.77(11) . . ?
O6 Eu2 N2 83.48(15) 1_655 . ?
O10 Eu2 N2 148.35(14) 2_775 . ?
O3 Eu2 N2 133.85(13) 2_675 . ?
O11 Eu2 N2 71.45(13) . . ?
O7 Eu2 N2 93.31(14) . . ?
O13 Eu2 N2 73.93(14) . . ?
O6 Eu2 N4 141.87(14) 1_655 . ?
O10 Eu2 N4 139.68(14) 2_775 . ?
O3 Eu2 N4 73.72(13) 2_675 . ?
O11 Eu2 N4 74.63(12) . . ?
O7 Eu2 N4 72.52(13) . . ?
O13 Eu2 N4 107.68(13) . . ?
N2 Eu2 N4 64.02(14) . . ?
O6 Eu2 C19 105.83(14) 1_655 . ?
O10 Eu2 C19 77.99(14) 2_775 . ?
O3 Eu2 C19 116.17(13) 2_675 . ?
O11 Eu2 C19 153.48(13) . . ?
O7 Eu2 C19 27.06(13) . . ?
O13 Eu2 C19 26.72(13) . . ?
N2 Eu2 C19 82.47(14) . . ?
N4 Eu2 C19 89.89(14) . . ?
O6 Eu2 C21 105.91(13) 1_655 2_675 ?
O10 Eu2 C21 73.95(13) 2_775 2_675 ?
O3 Eu2 C21 19.39(12) 2_675 2_675 ?
O11 Eu2 C21 69.95(12) . 2_675 ?
O7 Eu2 C21 108.70(12) . 2_675 ?
O13 Eu2 C21 148.90(12) . 2_675 ?
N2 Eu2 C21 136.56(13) . 2_675 ?
N4 Eu2 C21 86.99(13) . 2_675 ?
C19 Eu2 C21 131.69(12) . 2_675 ?
O6 Eu2 Eu2 52.29(11) 1_655 2_775 ?
O10 Eu2 Eu2 63.69(9) 2_775 2_775 ?
O3 Eu2 Eu2 72.71(9) 2_675 2_775 ?
O11 Eu2 Eu2 64.40(9) . 2_775 ?
O7 Eu2 Eu2 142.70(10) . 2_775 ?
O13 Eu2 Eu2 121.80(9) . 2_775 ?
N2 Eu2 Eu2 122.38(10) . 2_775 ?
N4 Eu2 Eu2 130.16(10) . 2_775 ?
C19 Eu2 Eu2 138.17(10) . 2_775 ?
C21 Eu2 Eu2 53.72(8) 2_675 2_775 ?
C17 O14 Eu1 89.8(3) . . ?
C19 O13 Eu2 91.3(3) . . ?
C30 O12 Eu1 159.6(3) . 2_666 ?
C30 O12 Eu1 92.8(3) . . ?
Eu1 O12 Eu1 106.98(11) 2_666 . ?
C1 O11 Eu2 138.5(3) . . ?
C1 O10 Eu2 143.6(3) . 2_775 ?
C23 O9 Eu1 127.2(3) . 2_765 ?
C23 O8 Eu1 142.5(3) . 1_654 ?
C19 O7 Eu2 92.3(3) . . ?
C21 O6 Eu2 163.6(4) . 1_455 ?
O20 C30 O12 120.9(4) . . ?
O20 C30 C28 121.3(4) . . ?
O12 C30 C28 117.6(4) . . ?
O20 C30 Eu1 59.4(2) . . ?
O12 C30 Eu1 61.7(2) . . ?
C28 C30 Eu1 172.5(3) . . ?
C30 O20 Eu1 96.1(3) . . ?
C42 N1 C15 116.7(5) . . ?
C42 N1 Eu1 123.0(4) . . ?
C15 N1 Eu1 120.3(3) . . ?
C17 O4 Eu1 96.6(3) . . ?
C27 C2 C18 118.9(4) . . ?
C27 C2 C1 121.2(4) . . ?
C18 C2 C1 119.9(4) . . ?
O11 C1 O10 125.4(4) . . ?
O11 C1 C2 118.5(4) . . ?
O10 C1 C2 116.1(4) . . ?
C21 O3 Eu2 121.8(3) . 2_675 ?
C49 N4 C57 117.6(5) . . ?
C49 N4 Eu2 123.4(4) . . ?
C57 N4 Eu2 118.8(3) . . ?
C41 N2 C55 117.5(5) . . ?
C41 N2 Eu2 122.1(4) . . ?
C55 N2 Eu2 119.7(3) . . ?
C14 C29 C25 118.9(4) . . ?
C14 C29 C21 120.6(4) . . ?
C25 C29 C21 120.5(4) . . ?
C20 C28 C27 119.2(4) . . ?
C20 C28 C30 119.2(4) . . ?
C27 C28 C30 121.5(4) . . ?
C2 C27 C28 120.7(4) . . ?
C25 C26 C13 119.2(4) . . ?
C25 C26 C17 119.2(4) . . ?
C13 C26 C17 121.6(4) . . ?
C26 C25 C29 121.2(4) . . ?
C51 N3 C11 117.7(5) . . ?
C51 N3 Eu1 119.9(3) . . ?
C11 N3 Eu1 121.7(3) . . ?
O8 C23 O9 124.6(4) . . ?
O8 C23 C58 115.5(4) . . ?
O9 C23 C58 119.8(4) . . ?
C54 C22 C16 120.1(4) . . ?
C54 C22 C19 119.1(4) . . ?
C16 C22 C19 120.8(4) . . ?
O6 C21 O3 123.6(4) . . ?
O6 C21 C29 118.5(4) . . ?
O3 C21 C29 117.9(4) . . ?
O6 C21 Eu2 87.2(3) . 2_675 ?
O3 C21 Eu2 38.8(2) . 2_675 ?
C29 C21 Eu2 149.8(3) . 2_675 ?
C53 C20 C28 120.4(4) . . ?
O13 C19 O7 122.6(4) . . ?
O13 C19 C22 118.8(4) . . ?
O7 C19 C22 118.5(4) . . ?
O13 C19 Eu2 62.0(2) . . ?
O7 C19 Eu2 60.7(2) . . ?
C22 C19 Eu2 178.6(3) . . ?
C53 C18 C2 120.4(4) . . ?
O4 C17 O14 121.4(4) . . ?
O4 C17 C26 119.8(4) . . ?
O14 C17 C26 118.7(4) . . ?
O4 C17 Eu1 57.5(2) . . ?
O14 C17 Eu1 64.0(2) . . ?
C26 C17 Eu1 175.4(3) . . ?
C22 C16 C58 119.9(4) . . ?
N1 C15 C52 123.4(5) . . ?
N1 C15 C11 118.3(4) . . ?
C52 C15 C11 118.3(5) . . ?
C29 C14 C12 120.2(4) . . ?
C12 C13 C26 119.8(4) . . ?
C13 C12 C14 120.7(5) . . ?
N3 C11 C46 122.5(5) . . ?
N3 C11 C15 117.3(4) . . ?
C46 C11 C15 120.2(5) . . ?
C16 C58 C68 119.3(4) . . ?
C16 C58 C23 121.7(4) . . ?
C68 C58 C23 119.0(4) . . ?
N4 C57 C50 122.3(5) . . ?
N4 C57 C55 117.4(4) . . ?
C50 C57 C55 120.3(5) . . ?
C63 C56 C66 122.2(6) . . ?
C63 C56 C55 120.3(7) . . ?
C66 C56 C55 117.4(6) . . ?
N2 C55 C56 122.5(5) . . ?
N2 C55 C57 119.2(5) . . ?
C56 C55 C57 118.3(5) . . ?
C22 C54 C48 120.1(5) . . ?
C20 C53 C18 120.0(4) . . ?
C40 C52 C15 117.9(6) . . ?
C40 C52 C44 122.5(6) . . ?
C15 C52 C44 119.7(6) . . ?
N3 C51 C43 123.9(6) . . ?
C60 C50 C57 118.1(6) . . ?
C60 C50 C62 123.1(6) . . ?
C57 C50 C62 118.8(6) . . ?
N4 C49 C65 123.8(7) . . ?
C68 C48 C54 120.0(5) . . ?
C66 C47 C41 117.7(6) . . ?
C61 C46 C11 117.5(6) . . ?
C61 C46 C64 122.7(6) . . ?
C11 C46 C64 119.7(6) . . ?
C40 C45 C42 119.5(6) . . ?
C64 C44 C52 121.6(6) . . ?
C61 C43 C51 118.3(6) . . ?
N1 C42 C45 123.3(6) . . ?
N2 C41 C47 124.5(6) . . ?
C45 C40 C52 119.1(5) . . ?
C48 C68 C58 120.5(5) . . ?
C72 N5 C70 124.7(11) . . ?
C72 N5 C71 119.8(10) . . ?
C70 N5 C71 115.4(9) . . ?
C47 C66 C56 120.2(6) . . ?
C60 C65 C49 119.0(7) . . ?
C44 C64 C46 120.3(6) . . ?
C62 C63 C56 121.6(6) . . ?
C63 C62 C50 120.7(5) . . ?
C43 C61 C46 120.1(6) . . ?
C65 C60 C50 119.1(5) . . ?
O32 C72 N5 125.8(11) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         2.311
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.289
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 0.067 0.562 0.965 8.5 0.7
2 0.933 0.437 0.035 8.0 0.8
_platon_squeeze_details          
;
;

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1046744'
_audit_update_record             
;
2015-02-02 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        C83-2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H35 Gd2 N5 O13'
_chemical_formula_weight         1240.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.6176(19)
_cell_length_b                   14.198(2)
_cell_length_c                   14.896(2)
_cell_angle_alpha                69.221(5)
_cell_angle_beta                 67.598(5)
_cell_angle_gamma                78.395(7)
_cell_volume                     2299.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7429
_cell_measurement_theta_min      2.2411
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    2.933
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7764
_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            15055
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7841
_reflns_number_gt                7391
_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)+(0.0517P)²+22.8309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7841
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 2.06449(3) 1.51862(2) -0.40404(2) 0.01759(11) Uani 1 1 d . . .
Gd2 Gd 1.44884(3) 0.94610(2) -0.09336(2) 0.01775(11) Uani 1 1 d . . .
O14 O 2.0554(5) 1.4913(4) -0.2230(4) 0.0288(11) Uani 1 1 d . . .
O13 O 1.6956(4) 1.0469(4) -0.0646(4) 0.0279(11) Uani 1 1 d . . .
O12 O 1.6305(5) 1.0116(4) -0.1680(4) 0.0347(13) Uani 1 1 d . . .
O11 O 1.9698(4) 1.3955(4) -0.4406(4) 0.0254(11) Uani 1 1 d . . .
O10 O 1.5704(5) 0.8202(4) -0.1762(4) 0.0317(12) Uani 1 1 d . . .
O9 O 1.8086(5) 0.5625(4) -0.4808(4) 0.0308(12) Uani 1 1 d . . .
O8 O 1.8635(4) 0.5817(4) -0.3624(4) 0.0276(11) Uani 1 1 d . . .
O7 O 1.4917(5) 0.9511(4) -0.2682(4) 0.0311(12) Uani 1 1 d . . .
O6 O 2.4631(5) 1.1444(4) -0.0253(4) 0.0354(13) Uani 1 1 d . . .
N2 N 2.2354(6) 1.6388(5) -0.5180(5) 0.0274(13) Uani 1 1 d . . .
O5 O 1.9937(6) 1.3455(4) -0.2910(4) 0.0377(14) Uani 1 1 d . . .
O3 O 2.2125(5) 1.4401(5) -0.3297(4) 0.0406(14) Uani 1 1 d . . .
C4 C 1.8406(6) 1.1816(5) -0.2504(5) 0.0215(14) Uani 1 1 d . . .
H4A H 1.8088 1.2104 -0.1978 0.026 Uiso 1 1 calc R . .
C3 C 1.7008(6) 1.0471(5) -0.1512(5) 0.0208(14) Uani 1 1 d . . .
C2 C 1.8000(6) 1.0933(5) -0.2414(5) 0.0198(14) Uani 1 1 d . . .
N1 N 2.0545(5) 1.6850(4) -0.3642(5) 0.0258(13) Uani 1 1 d . . .
C1 C 1.9657(5) 1.3278(5) -0.3551(5) 0.0189(13) Uani 1 1 d . . .
O1 O 2.3996(5) 1.1240(4) -0.1355(4) 0.0320(12) Uani 1 1 d . . .
C20 C 1.9292(6) 1.2269(5) -0.3385(5) 0.0202(14) Uani 1 1 d . . .
C19 C 2.4023(6) 1.1738(5) -0.0820(5) 0.0195(14) Uani 1 1 d . . .
C121 C 1.6064(6) 0.8281(6) -0.3477(5) 0.0262(15) Uani 1 1 d . . .
N4 N 1.2526(6) 0.9750(5) -0.1252(5) 0.0305(14) Uani 1 1 d . . .
C18 C 2.2825(6) 1.3176(5) -0.1622(5) 0.0203(14) Uani 1 1 d . . .
H18A H 2.3048 1.2924 -0.2170 0.024 Uiso 1 1 calc R . .
C17 C 2.3263(6) 1.2701(5) -0.0830(5) 0.0220(14) Uani 1 1 d . . .
C16 C 1.9836(6) 1.1799(5) -0.4130(5) 0.0261(15) Uani 1 1 d . . .
H16A H 2.0438 1.2092 -0.4707 0.031 Uiso 1 1 calc R . .
N3 N 1.3313(5) 0.7912(5) -0.0203(5) 0.0286(14) Uani 1 1 d . . .
C15 C 2.1424(7) 1.7466(5) -0.4133(6) 0.0298(17) Uani 1 1 d . . .
C14 C 2.2345(7) 1.7240(6) -0.4969(6) 0.0285(16) Uani 1 1 d . . .
C13 C 1.8522(6) 1.0485(5) -0.3183(6) 0.0256(15) Uani 1 1 d . . .
H13A H 1.8233 0.9915 -0.3146 0.031 Uiso 1 1 calc R . .
C12 C 2.1550(7) 1.4478(5) -0.2428(6) 0.0279(16) Uani 1 1 d . . .
C11 C 1.6800(7) 0.7426(6) -0.3435(6) 0.0273(16) Uani 1 1 d . . .
H11A H 1.7004 0.7106 -0.2854 0.033 Uiso 1 1 calc R . .
C10 C 1.9480(7) 1.0884(6) -0.4010(6) 0.0327(18) Uani 1 1 d . . .
H10A H 1.9880 1.0538 -0.4481 0.039 Uiso 1 1 calc R . .
C9 C 2.2060(6) 1.4019(5) -0.1596(5) 0.0235(15) Uani 1 1 d . . .
C8 C 1.8036(6) 0.6073(5) -0.4202(5) 0.0244(15) Uani 1 1 d . . .
C7 C 1.5522(6) 0.8690(5) -0.2589(5) 0.0255(16) Uani 1 1 d . . .
C6 C 2.2983(7) 1.3103(6) -0.0037(6) 0.0328(17) Uani 1 1 d . . .
H6A H 2.3306 1.2803 0.0475 0.039 Uiso 1 1 calc R . .
C5 C 1.1816(6) 0.8975(6) -0.0770(5) 0.0272(16) Uani 1 1 d . . .
C41 C 1.7248(6) 0.7027(6) -0.4249(5) 0.0257(15) Uani 1 1 d . . .
C40 C 2.1746(7) 1.4405(6) -0.0782(6) 0.0325(17) Uani 1 1 d . . .
H40A H 2.1218 1.4964 -0.0754 0.039 Uiso 1 1 calc R . .
C39 C 1.2223(7) 0.8024(6) -0.0215(5) 0.0291(16) Uani 1 1 d . . .
C38 C 2.3218(8) 1.7922(6) -0.5548(6) 0.0365(19) Uani 1 1 d . . .
C37 C 1.5775(8) 0.8768(6) -0.4355(6) 0.0381(19) Uani 1 1 d . . .
H37A H 1.5276 0.9349 -0.4390 0.046 Uiso 1 1 calc R . .
C36 C 1.6941(7) 0.7520(6) -0.5109(6) 0.0352(18) Uani 1 1 d . . .
H36A H 1.7225 0.7254 -0.5652 0.042 Uiso 1 1 calc R . .
C35 C 2.3189(7) 1.6219(7) -0.5971(6) 0.0376(19) Uani 1 1 d . . .
H35A H 2.3180 1.5647 -0.6134 0.045 Uiso 1 1 calc R . .
C34 C 2.2225(8) 1.3950(7) -0.0009(6) 0.0377(19) Uani 1 1 d . . .
H34A H 2.2033 1.4218 0.0524 0.045 Uiso 1 1 calc R . .
C33 C 1.9679(8) 1.7049(6) -0.2856(6) 0.039(2) Uani 1 1 d . . .
H33A H 1.9065 1.6642 -0.2529 0.046 Uiso 1 1 calc R . .
C32 C 2.1418(9) 1.8324(6) -0.3859(7) 0.041(2) Uani 1 1 d . . .
C31 C 1.0688(7) 0.9125(8) -0.0806(7) 0.044(2) Uani 1 1 d . . .
C30 C 1.1472(8) 0.7230(7) 0.0307(7) 0.041(2) Uani 1 1 d . . .
C29 C 1.3671(8) 0.7009(6) 0.0335(7) 0.043(2) Uani 1 1 d . . .
H29A H 1.4417 0.6916 0.0349 0.051 Uiso 1 1 calc R . .
C28 C 2.3169(9) 1.8791(7) -0.5255(8) 0.050(3) Uani 1 1 d . . .
H28A H 2.3737 1.9243 -0.5642 0.060 Uiso 1 1 calc R . .
C27 C 1.2970(9) 0.6209(7) 0.0872(8) 0.050(2) Uani 1 1 d . . .
H27A H 1.3255 0.5599 0.1237 0.060 Uiso 1 1 calc R . .
C26 C 2.4108(8) 1.7696(7) -0.6386(7) 0.046(2) Uani 1 1 d . . .
H26A H 2.4693 1.8127 -0.6793 0.055 Uiso 1 1 calc R . .
C25 C 2.4096(8) 1.6842(8) -0.6590(8) 0.049(2) Uani 1 1 d . . .
H25A H 2.4679 1.6671 -0.7131 0.059 Uiso 1 1 calc R . .
C24 C 2.2345(10) 1.8972(7) -0.4454(8) 0.050(3) Uani 1 1 d . . .
H24A H 2.2363 1.9528 -0.4271 0.060 Uiso 1 1 calc R . .
C23 C 1.2141(8) 1.0642(7) -0.1776(7) 0.043(2) Uani 1 1 d . . .
H23A H 1.2627 1.1165 -0.2115 0.052 Uiso 1 1 calc R . .
C22 C 1.6230(9) 0.8386(7) -0.5181(7) 0.048(2) Uani 1 1 d . . .
H22A H 1.6052 0.8718 -0.5773 0.057 Uiso 1 1 calc R . .
C48 C 1.1907(9) 0.6301(7) 0.0872(7) 0.049(2) Uani 1 1 d . . .
H48A H 1.1445 0.5761 0.1240 0.058 Uiso 1 1 calc R . .
C47 C 1.0353(9) 0.7404(9) 0.0243(8) 0.056(3) Uani 1 1 d . . .
H47A H 0.9869 0.6879 0.0576 0.067 Uiso 1 1 calc R . .
C46 C 1.9658(9) 1.7844(7) -0.2505(8) 0.050(2) Uani 1 1 d . . .
H46A H 1.9068 1.7934 -0.1926 0.060 Uiso 1 1 calc R . .
C45 C 2.0511(10) 1.8486(7) -0.3019(8) 0.051(2) Uani 1 1 d . . .
H45A H 2.0488 1.9035 -0.2809 0.061 Uiso 1 1 calc R . .
C44 C 1.0303(9) 1.0089(9) -0.1340(9) 0.059(3) Uani 1 1 d . . .
H44A H 0.9554 1.0219 -0.1351 0.071 Uiso 1 1 calc R . .
C43 C 1.1051(10) 1.0814(8) -0.1834(8) 0.054(3) Uani 1 1 d . . .
H43A H 1.0828 1.1442 -0.2221 0.065 Uiso 1 1 calc R . .
C42 C 0.9970(8) 0.8292(10) -0.0274(8) 0.057(3) Uani 1 1 d . . .
H42A H 0.9228 0.8375 -0.0292 0.069 Uiso 1 1 calc R . .
N5 N 1.5900(8) 0.3887(8) 0.2586(8) 0.065(3) Uani 1 1 d . . .
O20 O 1.4613(11) 0.5154(10) 0.2188(10) 0.119(4) Uani 1 1 d . . .
C51 C 1.5327(13) 0.4446(13) 0.2009(11) 0.089(4) Uani 1 1 d . . .
H51B H 1.5897 0.4745 0.1368 0.107 Uiso 1 1 d R . .
C50 C 1.5673(13) 0.4040(12) 0.3556(11) 0.088(4) Uani 1 1 d . . .
H50A H 1.5085 0.4580 0.3640 0.132 Uiso 1 1 calc R . .
H50B H 1.6363 0.4211 0.3572 0.132 Uiso 1 1 calc R . .
H50C H 1.5420 0.3431 0.4099 0.132 Uiso 1 1 calc R . .
C49 C 1.6764(15) 0.3112(13) 0.2318(15) 0.114(6) Uani 1 1 d . . .
H49A H 1.6833 0.3092 0.1661 0.171 Uiso 1 1 calc R . .
H49B H 1.6550 0.2471 0.2819 0.171 Uiso 1 1 calc R . .
H49C H 1.7487 0.3255 0.2296 0.171 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O9 2.324(5) 2_974 ?
Gd1 O11 2.361(5) 2_984 ?
Gd1 O3 2.412(6) . ?
Gd1 O8 2.429(5) 1_565 ?
Gd1 O14 2.544(5) . ?
Gd1 O5 2.545(5) . ?
Gd1 N1 2.602(6) . ?
Gd1 O11 2.607(5) . ?
Gd1 N2 2.661(6) . ?
Gd1 C12 2.827(8) . ?
Gd1 C1 2.948(6) . ?
Gd1 Gd1 4.0081(8) 2_984 ?
Gd2 O6 2.306(5) 2_975 ?
Gd2 O12 2.353(5) . ?
Gd2 O1 2.387(5) 1_455 ?
Gd2 O13 2.386(5) 2_875 ?
Gd2 O7 2.427(5) . ?
Gd2 O10 2.468(5) . ?
Gd2 N3 2.570(6) . ?
Gd2 N4 2.621(6) . ?
Gd2 C7 2.805(7) . ?
O14 C12 1.258(9) . ?
O13 C3 1.266(9) . ?
O13 Gd2 2.386(5) 2_875 ?
O12 C3 1.242(9) . ?
O11 C1 1.284(8) . ?
O11 Gd1 2.361(5) 2_984 ?
O10 C7 1.263(9) . ?
O9 C8 1.253(9) . ?
O9 Gd1 2.324(5) 2_974 ?
O8 C8 1.269(9) . ?
O8 Gd1 2.429(5) 1_545 ?
O7 C7 1.252(9) . ?
O6 C19 1.262(8) . ?
O6 Gd2 2.306(5) 2_975 ?
N2 C35 1.306(11) . ?
N2 C14 1.351(10) . ?
O5 C1 1.250(9) . ?
O3 C12 1.251(10) . ?
C4 C2 1.391(9) . ?
C4 C20 1.399(9) . ?
C4 H4A 0.9300 . ?
C3 C2 1.492(9) . ?
C2 C13 1.386(10) . ?
N1 C33 1.334(10) . ?
N1 C15 1.360(10) . ?
C1 C20 1.501(9) . ?
O1 C19 1.253(9) . ?
O1 Gd2 2.387(5) 1_655 ?
C20 C16 1.382(10) . ?
C19 C17 1.503(9) . ?
C121 C11 1.370(11) . ?
C121 C37 1.394(11) . ?
C121 C7 1.499(9) . ?
N4 C23 1.338(11) . ?
N4 C5 1.369(10) . ?
C18 C9 1.380(10) . ?
C18 C17 1.390(10) . ?
C18 H18A 0.9300 . ?
C17 C6 1.389(10) . ?
C16 C10 1.389(10) . ?
C16 H16A 0.9300 . ?
N3 C29 1.342(11) . ?
N3 C39 1.359(10) . ?
C15 C32 1.414(11) . ?
C15 C14 1.426(12) . ?
C14 C38 1.417(11) . ?
C13 C10 1.394(10) . ?
C13 H13A 0.9300 . ?
C12 C9 1.498(10) . ?
C11 C41 1.396(10) . ?
C11 H11A 0.9300 . ?
C10 H10A 0.9300 . ?
C9 C40 1.395(10) . ?
C8 C41 1.507(10) . ?
C6 C34 1.380(12) . ?
C6 H6A 0.9300 . ?
C5 C31 1.416(11) . ?
C5 C39 1.422(11) . ?
C41 C36 1.383(11) . ?
C40 C34 1.398(11) . ?
C40 H40A 0.9300 . ?
C39 C30 1.421(11) . ?
C38 C26 1.412(13) . ?
C38 C28 1.431(13) . ?
C37 C22 1.395(11) . ?
C37 H37A 0.9300 . ?
C36 C22 1.365(12) . ?
C36 H36A 0.9300 . ?
C35 C25 1.402(12) . ?
C35 H35A 0.9300 . ?
C34 H34A 0.9300 . ?
C33 C46 1.393(12) . ?
C33 H33A 0.9300 . ?
C32 C45 1.390(14) . ?
C32 C24 1.436(14) . ?
C31 C44 1.413(15) . ?
C31 C42 1.437(14) . ?
C30 C48 1.422(14) . ?
C30 C47 1.418(15) . ?
C29 C27 1.390(12) . ?
C29 H29A 0.9300 . ?
C28 C24 1.317(15) . ?
C28 H28A 0.9300 . ?
C27 C48 1.322(15) . ?
C27 H27A 0.9300 . ?
C26 C25 1.354(14) . ?
C26 H26A 0.9300 . ?
C25 H25A 0.9300 . ?
C24 H24A 0.9300 . ?
C23 C43 1.377(14) . ?
C23 H23A 0.9300 . ?
C22 H22A 0.9300 . ?
C48 H48A 0.9300 . ?
C47 C42 1.328(16) . ?
C47 H47A 0.9300 . ?
C46 C45 1.359(15) . ?
C46 H46A 0.9300 . ?
C45 H45A 0.9300 . ?
C44 C43 1.349(16) . ?
C44 H44A 0.9300 . ?
C43 H43A 0.9300 . ?
C42 H42A 0.9300 . ?
N5 C51 1.286(16) . ?
N5 C49 1.433(18) . ?
N5 C50 1.449(17) . ?
O20 C51 1.240(18) . ?
C51 H51B 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

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
O9 Gd1 O11 74.79(19) 2_974 2_984 ?
O9 Gd1 O3 77.0(2) 2_974 . ?
O11 Gd1 O3 144.02(18) 2_984 . ?
O9 Gd1 O8 135.75(18) 2_974 1_565 ?
O11 Gd1 O8 72.56(18) 2_984 1_565 ?
O3 Gd1 O8 142.73(18) . 1_565 ?
O9 Gd1 O14 127.59(18) 2_974 . ?
O11 Gd1 O14 156.61(17) 2_984 . ?
O3 Gd1 O14 52.50(18) . . ?
O8 Gd1 O14 90.61(17) 1_565 . ?
O9 Gd1 O5 86.6(2) 2_974 . ?
O11 Gd1 O5 122.82(17) 2_984 . ?
O3 Gd1 O5 76.8(2) . . ?
O8 Gd1 O5 86.7(2) 1_565 . ?
O14 Gd1 O5 70.62(17) . . ?
O9 Gd1 N1 136.52(19) 2_974 . ?
O11 Gd1 N1 93.19(18) 2_984 . ?
O3 Gd1 N1 92.1(2) . . ?
O8 Gd1 N1 74.56(18) 1_565 . ?
O14 Gd1 N1 66.16(18) . . ?
O5 Gd1 N1 132.20(18) . . ?
O9 Gd1 O11 65.80(18) 2_974 . ?
O11 Gd1 O11 72.55(17) 2_984 . ?
O3 Gd1 O11 114.8(2) . . ?
O8 Gd1 O11 76.39(17) 1_565 . ?
O14 Gd1 O11 120.04(16) . . ?
O5 Gd1 O11 50.69(16) . . ?
N1 Gd1 O11 150.38(18) . . ?
O9 Gd1 N2 74.4(2) 2_974 . ?
O11 Gd1 N2 74.29(18) 2_984 . ?
O3 Gd1 N2 77.0(2) . . ?
O8 Gd1 N2 122.69(19) 1_565 . ?
O14 Gd1 N2 103.15(18) . . ?
O5 Gd1 N2 150.5(2) . . ?
N1 Gd1 N2 62.11(19) . . ?
O11 Gd1 N2 133.29(18) . . ?
O9 Gd1 C12 102.1(2) 2_974 . ?
O11 Gd1 C12 164.89(19) 2_984 . ?
O3 Gd1 C12 26.1(2) . . ?
O8 Gd1 C12 116.8(2) 1_565 . ?
O14 Gd1 C12 26.4(2) . . ?
O5 Gd1 C12 71.10(19) . . ?
N1 Gd1 C12 78.9(2) . . ?
O11 Gd1 C12 120.14(18) . . ?
N2 Gd1 C12 90.6(2) . . ?
O9 Gd1 C1 73.90(19) 2_974 . ?
O11 Gd1 C1 98.29(17) 2_984 . ?
O3 Gd1 C1 94.8(2) . . ?
O8 Gd1 C1 82.12(18) 1_565 . ?
O14 Gd1 C1 95.24(18) . . ?
O5 Gd1 C1 24.95(18) . . ?
N1 Gd1 C1 149.54(19) . . ?
O11 Gd1 C1 25.80(17) . . ?
N2 Gd1 C1 148.30(19) . . ?
C12 Gd1 C1 94.90(19) . . ?
O9 Gd1 Gd1 65.09(14) 2_974 2_984 ?
O11 Gd1 Gd1 38.35(12) 2_984 2_984 ?
O3 Gd1 Gd1 138.56(15) . 2_984 ?
O8 Gd1 Gd1 70.76(12) 1_565 2_984 ?
O14 Gd1 Gd1 150.04(12) . 2_984 ?
O5 Gd1 Gd1 84.68(12) . 2_984 ?
N1 Gd1 Gd1 126.75(14) . 2_984 ?
O11 Gd1 Gd1 34.20(10) . 2_984 ?
N2 Gd1 Gd1 106.65(14) . 2_984 ?
C12 Gd1 Gd1 153.55(14) . 2_984 ?
C1 Gd1 Gd1 59.96(13) . 2_984 ?
O6 Gd2 O12 77.6(2) 2_975 . ?
O6 Gd2 O1 124.7(2) 2_975 1_455 ?
O12 Gd2 O1 77.9(2) . 1_455 ?
O6 Gd2 O13 76.79(19) 2_975 2_875 ?
O12 Gd2 O13 127.68(18) . 2_875 ?
O1 Gd2 O13 80.59(18) 1_455 2_875 ?
O6 Gd2 O7 131.69(19) 2_975 . ?
O12 Gd2 O7 80.48(19) . . ?
O1 Gd2 O7 91.15(18) 1_455 . ?
O13 Gd2 O7 147.08(18) 2_875 . ?
O6 Gd2 O10 80.13(19) 2_975 . ?
O12 Gd2 O10 77.5(2) . . ?
O1 Gd2 O10 139.36(18) 1_455 . ?
O13 Gd2 O10 139.77(18) 2_875 . ?
O7 Gd2 O10 53.19(17) . . ?
O6 Gd2 N3 84.4(2) 2_975 . ?
O12 Gd2 N3 148.2(2) . . ?
O1 Gd2 N3 133.6(2) 1_455 . ?
O13 Gd2 N3 71.56(19) 2_875 . ?
O7 Gd2 N3 92.8(2) . . ?
O10 Gd2 N3 73.8(2) . . ?
O6 Gd2 N4 142.2(2) 2_975 . ?
O12 Gd2 N4 140.0(2) . . ?
O1 Gd2 N4 73.7(2) 1_455 . ?
O13 Gd2 N4 74.48(19) 2_875 . ?
O7 Gd2 N4 72.62(19) . . ?
O10 Gd2 N4 107.30(19) . . ?
N3 Gd2 N4 63.6(2) . . ?
O6 Gd2 C7 106.3(2) 2_975 . ?
O12 Gd2 C7 78.1(2) . . ?
O1 Gd2 C7 115.8(2) 1_455 . ?
O13 Gd2 C7 153.31(19) 2_875 . ?
O7 Gd2 C7 26.4(2) . . ?
O10 Gd2 C7 26.8(2) . . ?
N3 Gd2 C7 82.2(2) . . ?
N4 Gd2 C7 89.6(2) . . ?
C12 O14 Gd1 89.5(4) . . ?
C3 O13 Gd2 138.0(5) . 2_875 ?
C3 O12 Gd2 143.5(5) . . ?
C1 O11 Gd1 160.0(4) . 2_984 ?
C1 O11 Gd1 92.1(4) . . ?
Gd1 O11 Gd1 107.45(17) 2_984 . ?
C7 O10 Gd2 91.7(4) . . ?
C8 O9 Gd1 143.0(5) . 2_974 ?
C8 O8 Gd1 126.8(4) . 1_545 ?
C7 O7 Gd2 93.9(4) . . ?
C19 O6 Gd2 165.6(5) . 2_975 ?
C35 N2 C14 117.5(7) . . ?
C35 N2 Gd1 123.2(5) . . ?
C14 N2 Gd1 119.2(5) . . ?
C1 O5 Gd1 95.9(4) . . ?
C12 O3 Gd1 95.8(5) . . ?
C2 C4 C20 120.1(6) . . ?
C2 C4 H4A 119.9 . . ?
C20 C4 H4A 119.9 . . ?
O12 C3 O13 125.6(6) . . ?
O12 C3 C2 116.7(6) . . ?
O13 C3 C2 117.6(6) . . ?
C13 C2 C4 119.2(6) . . ?
C13 C2 C3 119.7(6) . . ?
C4 C2 C3 121.1(6) . . ?
C33 N1 C15 118.4(7) . . ?
C33 N1 Gd1 119.6(5) . . ?
C15 N1 Gd1 121.6(5) . . ?
O5 C1 O11 121.0(6) . . ?
O5 C1 C20 122.5(6) . . ?
O11 C1 C20 116.5(6) . . ?
O5 C1 Gd1 59.2(3) . . ?
O11 C1 Gd1 62.1(3) . . ?
C20 C1 Gd1 173.1(5) . . ?
C19 O1 Gd2 121.3(4) . 1_655 ?
C16 C20 C4 120.2(6) . . ?
C16 C20 C1 118.6(6) . . ?
C4 C20 C1 121.1(6) . . ?
O1 C19 O6 122.5(6) . . ?
O1 C19 C17 118.1(6) . . ?
O6 C19 C17 119.4(6) . . ?
C11 C121 C37 119.3(7) . . ?
C11 C121 C7 122.0(7) . . ?
C37 C121 C7 118.7(7) . . ?
C23 N4 C5 118.6(7) . . ?
C23 N4 Gd2 123.3(6) . . ?
C5 N4 Gd2 117.8(5) . . ?
C9 C18 C17 120.2(6) . . ?
C9 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C6 C17 C18 120.2(7) . . ?
C6 C17 C19 119.7(6) . . ?
C18 C17 C19 120.1(6) . . ?
C20 C16 C10 119.6(7) . . ?
C20 C16 H16A 120.2 . . ?
C10 C16 H16A 120.2 . . ?
C29 N3 C39 117.5(7) . . ?
C29 N3 Gd2 121.8(5) . . ?
C39 N3 Gd2 120.0(5) . . ?
N1 C15 C32 121.8(8) . . ?
N1 C15 C14 117.7(6) . . ?
C32 C15 C14 120.5(7) . . ?
N2 C14 C38 122.4(8) . . ?
N2 C14 C15 119.0(7) . . ?
C38 C14 C15 118.5(7) . . ?
C2 C13 C10 120.4(7) . . ?
C2 C13 H13A 119.8 . . ?
C10 C13 H13A 119.8 . . ?
O3 C12 O14 122.2(7) . . ?
O3 C12 C9 118.6(7) . . ?
O14 C12 C9 119.2(7) . . ?
O3 C12 Gd1 58.1(4) . . ?
O14 C12 Gd1 64.1(4) . . ?
C9 C12 Gd1 175.0(5) . . ?
C121 C11 C41 121.1(7) . . ?
C121 C11 H11A 119.5 . . ?
C41 C11 H11A 119.5 . . ?
C16 C10 C13 120.0(7) . . ?
C16 C10 H10A 120.0 . . ?
C13 C10 H10A 120.0 . . ?
C18 C9 C40 119.7(7) . . ?
C18 C9 C12 119.0(6) . . ?
C40 C9 C12 121.2(7) . . ?
O9 C8 O8 125.2(7) . . ?
O9 C8 C41 114.9(7) . . ?
O8 C8 C41 119.8(6) . . ?
O7 C7 O10 121.2(6) . . ?
O7 C7 C121 119.9(7) . . ?
O10 C7 C121 118.9(7) . . ?
O7 C7 Gd2 59.7(4) . . ?
O10 C7 Gd2 61.6(4) . . ?
C121 C7 Gd2 179.4(6) . . ?
C17 C6 C34 119.8(7) . . ?
C17 C6 H6A 120.1 . . ?
C34 C6 H6A 120.1 . . ?
N4 C5 C31 120.5(8) . . ?
N4 C5 C39 118.9(7) . . ?
C31 C5 C39 120.6(8) . . ?
C36 C41 C11 118.5(7) . . ?
C36 C41 C8 120.0(7) . . ?
C11 C41 C8 121.5(7) . . ?
C9 C40 C34 119.9(7) . . ?
C9 C40 H40A 120.1 . . ?
C34 C40 H40A 120.1 . . ?
N3 C39 C30 122.6(8) . . ?
N3 C39 C5 118.7(7) . . ?
C30 C39 C5 118.7(8) . . ?
C26 C38 C14 117.6(8) . . ?
C26 C38 C28 123.3(8) . . ?
C14 C38 C28 119.1(8) . . ?
C22 C37 C121 120.3(8) . . ?
C22 C37 H37A 119.9 . . ?
C121 C37 H37A 119.9 . . ?
C22 C36 C41 121.6(7) . . ?
C22 C36 H36A 119.2 . . ?
C41 C36 H36A 119.2 . . ?
N2 C35 C25 124.5(8) . . ?
N2 C35 H35A 117.8 . . ?
C25 C35 H35A 117.8 . . ?
C6 C34 C40 120.1(7) . . ?
C6 C34 H34A 120.0 . . ?
C40 C34 H34A 120.0 . . ?
N1 C33 C46 122.6(8) . . ?
N1 C33 H33A 118.7 . . ?
C46 C33 H33A 118.7 . . ?
C45 C32 C15 117.6(8) . . ?
C45 C32 C24 123.9(8) . . ?
C15 C32 C24 118.5(9) . . ?
C44 C31 C5 118.9(9) . . ?
C44 C31 C42 122.7(9) . . ?
C5 C31 C42 118.4(9) . . ?
C39 C30 C48 116.7(9) . . ?
C39 C30 C47 119.1(9) . . ?
C48 C30 C47 124.2(9) . . ?
N3 C29 C27 122.5(9) . . ?
N3 C29 H29A 118.8 . . ?
C27 C29 H29A 118.8 . . ?
C24 C28 C38 122.1(8) . . ?
C24 C28 H28A 119.0 . . ?
C38 C28 H28A 119.0 . . ?
C48 C27 C29 121.2(10) . . ?
C48 C27 H27A 119.4 . . ?
C29 C27 H27A 119.4 . . ?
C25 C26 C38 119.0(8) . . ?
C25 C26 H26A 120.5 . . ?
C38 C26 H26A 120.5 . . ?
C26 C25 C35 118.9(9) . . ?
C26 C25 H25A 120.6 . . ?
C35 C25 H25A 120.6 . . ?
C28 C24 C32 121.2(8) . . ?
C28 C24 H24A 119.4 . . ?
C32 C24 H24A 119.4 . . ?
N4 C23 C43 122.5(9) . . ?
N4 C23 H23A 118.7 . . ?
C43 C23 H23A 118.7 . . ?
C36 C22 C37 119.2(8) . . ?
C36 C22 H22A 120.4 . . ?
C37 C22 H22A 120.4 . . ?
C27 C48 C30 119.6(8) . . ?
C27 C48 H48A 120.2 . . ?
C30 C48 H48A 120.2 . . ?
C42 C47 C30 122.3(9) . . ?
C42 C47 H47A 118.8 . . ?
C30 C47 H47A 118.8 . . ?
C45 C46 C33 119.2(9) . . ?
C45 C46 H46A 120.4 . . ?
C33 C46 H46A 120.4 . . ?
C46 C45 C32 120.3(8) . . ?
C46 C45 H45A 119.9 . . ?
C32 C45 H45A 119.9 . . ?
C43 C44 C31 118.1(9) . . ?
C43 C44 H44A 120.9 . . ?
C31 C44 H44A 120.9 . . ?
C44 C43 C23 121.2(10) . . ?
C44 C43 H43A 119.4 . . ?
C23 C43 H43A 119.4 . . ?
C47 C42 C31 120.9(9) . . ?
C47 C42 H42A 119.5 . . ?
C31 C42 H42A 119.5 . . ?
C51 N5 C49 123.2(14) . . ?
C51 N5 C50 119.0(13) . . ?
C49 N5 C50 117.8(13) . . ?
O20 C51 N5 125.3(15) . . ?
O20 C51 H51B 105.0 . . ?
N5 C51 H51B 105.0 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.181
_chemical_properties_physical    Light-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1046758'
_audit_update_record             
;
2015-02-02 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        C83-3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H35 N5 O13 Tb2'
_chemical_formula_weight         1243.68

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   12.6080(2)
_cell_length_b                   14.21450(10)
_cell_length_c                   14.8980(5)
_cell_angle_alpha                69.321(11)
_cell_angle_beta                 67.503(12)
_cell_angle_gamma                78.329(15)
_cell_volume                     2300.88(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7422
_cell_measurement_theta_min      2.2400
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
_exptl_absorpt_coefficient_mu    3.123
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7743
_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            18499
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.53
_reflns_number_total             10180
_reflns_number_gt                9489
_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)+(0.0594P)²+17.9577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10180
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.004

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
Tb1 Tb 0.43554(2) 0.481388(18) 0.404049(19) 0.01775(9) Uani 1 1 d . . .
Tb2 Tb 0.94881(2) 0.946109(19) -0.093367(19) 0.01790(9) Uani 1 1 d . . .
O14 O 0.4447(4) 0.5087(3) 0.2230(4) 0.0273(9) Uani 1 1 d . . .
O13 O 1.0709(4) 0.8204(4) -0.1762(3) 0.0309(10) Uani 1 1 d . . .
O12 O 0.5306(4) 0.6044(3) 0.4406(3) 0.0234(8) Uani 1 1 d . . .
O11 O 0.8040(4) 0.9528(3) 0.0649(3) 0.0272(9) Uani 1 1 d . . .
O10 O 0.8700(4) 0.9880(4) 0.1683(4) 0.0339(11) Uani 1 1 d . . .
O9 O 1.3639(4) 0.5818(4) -0.3627(3) 0.0273(9) Uani 1 1 d . . .
O8 O 1.3082(4) 0.5623(4) -0.4808(4) 0.0289(10) Uani 1 1 d . . .
O7 O 0.9915(4) 0.9510(4) -0.2682(4) 0.0302(10) Uani 1 1 d . . .
O6 O 0.0368(4) 0.8554(4) 0.0252(4) 0.0345(11) Uani 1 1 d . . .
C30 C 0.5342(5) 0.6716(4) 0.3553(4) 0.0187(10) Uani 1 1 d . . .
O20 O 0.5070(5) 0.6545(4) 0.2910(4) 0.0358(11) Uani 1 1 d . . .
N1 N 0.2648(5) 0.3613(4) 0.5181(4) 0.0258(11) Uani 1 1 d . . .
O4 O 0.2875(4) 0.5597(5) 0.3296(4) 0.0396(12) Uani 1 1 d . . .
C2 C 0.6998(5) 0.9062(4) 0.2419(4) 0.0184(10) Uani 1 1 d . . .
C1 C 0.7996(5) 0.9530(4) 0.1510(5) 0.0205(11) Uani 1 1 d . . .
O3 O 0.1008(4) 0.8759(3) 0.1357(4) 0.0294(10) Uani 1 1 d . . .
N4 N 0.7529(5) 0.9756(5) -0.1255(4) 0.0301(12) Uani 1 1 d . . .
N2 N 0.8311(5) 0.7915(4) -0.0206(4) 0.0281(11) Uani 1 1 d . . .
C29 C 0.1726(5) 0.7303(4) 0.0827(4) 0.0213(11) Uani 1 1 d . . .
C28 C 0.5708(5) 0.7731(4) 0.3384(4) 0.0199(11) Uani 1 1 d . . .
C27 C 0.6590(5) 0.8182(4) 0.2504(4) 0.0203(11) Uani 1 1 d . . .
H27A H 0.6905 0.7896 0.1975 0.024 Uiso 1 1 calc R . .
C26 C 0.2939(5) 0.5983(4) 0.1594(5) 0.0224(11) Uani 1 1 d . . .
C25 C 0.2174(5) 0.6828(4) 0.1619(4) 0.0205(11) Uani 1 1 d . . .
H25A H 0.1956 0.7083 0.2165 0.025 Uiso 1 1 calc R . .
N3 N 0.4459(5) 0.3152(4) 0.3641(4) 0.0265(11) Uani 1 1 d . . .
C23 C 1.3041(5) 0.6071(5) -0.4200(5) 0.0243(12) Uani 1 1 d . . .
C22 C 1.1065(5) 0.8283(5) -0.3476(5) 0.0251(12) Uani 1 1 d . . .
C21 C 0.0980(5) 0.8268(4) 0.0819(4) 0.0203(11) Uani 1 1 d . . .
C20 C 0.5166(6) 0.8202(5) 0.4131(5) 0.0264(12) Uani 1 1 d . . .
H20A H 0.4568 0.7908 0.4712 0.032 Uiso 1 1 calc R . .
C19 C 1.0526(5) 0.8689(5) -0.2588(5) 0.0246(12) Uani 1 1 d . . .
C18 C 0.6473(5) 0.9515(4) 0.3185(5) 0.0256(12) Uani 1 1 d . . .
H18A H 0.6761 1.0087 0.3145 0.031 Uiso 1 1 calc R . .
C17 C 0.3457(5) 0.5524(4) 0.2422(5) 0.0249(12) Uani 1 1 d . . .
C16 C 1.1812(6) 0.7422(5) -0.3432(5) 0.0254(12) Uani 1 1 d . . .
H16A H 1.2020 0.7107 -0.2853 0.030 Uiso 1 1 calc R . .
C15 C 0.2654(6) 0.2755(5) 0.4971(5) 0.0279(13) Uani 1 1 d . . .
C14 C 0.2009(6) 0.6902(5) 0.0035(5) 0.0309(13) Uani 1 1 d . . .
H14A H 0.1686 0.7203 -0.0477 0.037 Uiso 1 1 calc R . .
C13 C 0.3251(6) 0.5595(5) 0.0782(5) 0.0304(14) Uani 1 1 d . . .
H13A H 0.3775 0.5033 0.0756 0.037 Uiso 1 1 calc R . .
C12 C 0.2775(7) 0.6049(6) 0.0005(6) 0.0368(16) Uani 1 1 d . . .
H12A H 0.2971 0.5782 -0.0530 0.044 Uiso 1 1 calc R . .
C11 C 0.3585(6) 0.2532(5) 0.4131(5) 0.0272(13) Uani 1 1 d . . .
C58 C 1.2257(5) 0.7021(5) -0.4241(5) 0.0246(12) Uani 1 1 d . . .
C57 C 0.6815(5) 0.8976(5) -0.0771(5) 0.0274(13) Uani 1 1 d . . .
C56 C 0.6475(7) 0.7233(6) 0.0303(6) 0.0395(17) Uani 1 1 d . . .
C55 C 0.7217(6) 0.8024(5) -0.0215(5) 0.0273(13) Uani 1 1 d . . .
C54 C 1.0776(7) 0.8772(5) -0.4357(5) 0.0358(15) Uani 1 1 d . . .
H54A H 1.0278 0.9353 -0.4391 0.043 Uiso 1 1 calc R . .
C53 C 0.5521(6) 0.9118(5) 0.4008(5) 0.0317(14) Uani 1 1 d . . .
H53A H 0.5119 0.9466 0.4480 0.038 Uiso 1 1 calc R . .
C52 C 0.1774(7) 0.2081(5) 0.5549(6) 0.0353(15) Uani 1 1 d . . .
C51 C 0.5317(7) 0.2948(5) 0.2858(6) 0.0373(16) Uani 1 1 d . . .
H51A H 0.5927 0.3359 0.2525 0.045 Uiso 1 1 calc R . .
C50 C 0.5688(6) 0.9132(7) -0.0814(6) 0.0420(18) Uani 1 1 d . . .
C49 C 0.7146(7) 1.0643(6) -0.1780(7) 0.0423(17) Uani 1 1 d . . .
H49A H 0.7633 1.1165 -0.2122 0.051 Uiso 1 1 calc R . .
C48 C 1.1229(8) 0.8391(6) -0.5182(6) 0.0444(19) Uani 1 1 d . . .
H48A H 1.1048 0.8721 -0.5772 0.053 Uiso 1 1 calc R . .
C47 C 0.7976(8) 0.6199(6) 0.0877(7) 0.051(2) Uani 1 1 d . . .
H47A H 0.8261 0.5589 0.1239 0.061 Uiso 1 1 calc R . .
C46 C 0.3587(7) 0.1674(5) 0.3859(6) 0.0374(16) Uani 1 1 d . . .
C45 C 0.0908(7) 0.3154(7) 0.6595(6) 0.0464(19) Uani 1 1 d . . .
H45A H 0.0332 0.3318 0.7145 0.056 Uiso 1 1 calc R . .
C44 C 0.1820(8) 0.1214(6) 0.5254(7) 0.048(2) Uani 1 1 d . . .
H44A H 0.1246 0.0768 0.5636 0.058 Uiso 1 1 calc R . .
C43 C 0.5351(8) 0.2150(6) 0.2509(7) 0.050(2) Uani 1 1 d . . .
H43A H 0.5953 0.2054 0.1937 0.060 Uiso 1 1 calc R . .
C42 C 0.1810(7) 0.3786(6) 0.5968(6) 0.0392(16) Uani 1 1 d . . .
H42A H 0.1810 0.4364 0.6125 0.047 Uiso 1 1 calc R . .
C41 C 0.8670(7) 0.7018(5) 0.0332(6) 0.0392(16) Uani 1 1 d . . .
H41A H 0.9415 0.6932 0.0346 0.047 Uiso 1 1 calc R . .
C40 C 0.0889(7) 0.2311(6) 0.6388(6) 0.0448(19) Uani 1 1 d . . .
H40A H 0.0299 0.1885 0.6793 0.054 Uiso 1 1 calc R . .
C68 C 1.1949(7) 0.7517(6) -0.5111(5) 0.0349(15) Uani 1 1 d . . .
H68A H 1.2236 0.7252 -0.5654 0.042 Uiso 1 1 calc R . .
N5 N 0.0898(8) 0.3877(7) 0.2591(7) 0.064(2) Uani 1 1 d . . .
C66 C 0.6906(8) 0.6309(6) 0.0866(7) 0.048(2) Uani 1 1 d . . .
H66A H 0.6438 0.5774 0.1232 0.058 Uiso 1 1 calc R . .
C65 C 0.6043(8) 1.0813(7) -0.1832(7) 0.053(2) Uani 1 1 d . . .
H65A H 0.5817 1.1441 -0.2215 0.064 Uiso 1 1 calc R . .
C64 C 0.2650(9) 0.1029(6) 0.4456(7) 0.049(2) Uani 1 1 d . . .
H64A H 0.2633 0.0472 0.4274 0.059 Uiso 1 1 calc R . .
C63 C 0.5344(8) 0.7399(9) 0.0248(8) 0.057(3) Uani 1 1 d . . .
H63A H 0.4858 0.6877 0.0582 0.068 Uiso 1 1 calc R . .
C62 C 0.4974(7) 0.8288(9) -0.0274(7) 0.057(3) Uani 1 1 d . . .
H62A H 0.4231 0.8372 -0.0293 0.068 Uiso 1 1 calc R . .
C61 C 0.4486(9) 0.1509(6) 0.3020(7) 0.052(2) Uani 1 1 d . . .
H61A H 0.4503 0.0965 0.2805 0.062 Uiso 1 1 calc R . .
C60 C 0.5297(8) 1.0096(8) -0.1345(8) 0.055(2) Uani 1 1 d . . .
H60A H 0.4548 1.0227 -0.1355 0.066 Uiso 1 1 calc R . .
C72 C 0.0350(12) 0.4460(12) 0.2000(10) 0.087(4) Uani 1 1 d . . .
H72A H 0.0522 0.4355 0.1376 0.104 Uiso 1 1 calc R . .
O32 O -0.0382(10) 0.5146(9) 0.2192(9) 0.114(4) Uani 1 1 d . . .
C71 C 0.0677(12) 0.4045(11) 0.3547(10) 0.086(4) Uani 1 1 d . . .
H71A H 0.0086 0.4583 0.3629 0.129 Uiso 1 1 calc R . .
H71B H 0.1369 0.4224 0.3553 0.129 Uiso 1 1 calc R . .
H71C H 0.0430 0.3441 0.4097 0.129 Uiso 1 1 calc R . .
C70 C 0.1755(14) 0.3112(13) 0.2308(15) 0.115(6) Uani 1 1 d . . .
H70A H 0.1797 0.3084 0.1661 0.172 Uiso 1 1 calc R . .
H70B H 0.1558 0.2473 0.2816 0.172 Uiso 1 1 calc R . .
H70C H 0.2487 0.3265 0.2258 0.172 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O8 2.320(4) 1_456 ?
Tb1 O12 2.362(4) 2_666 ?
Tb1 O4 2.414(5) . ?
Tb1 O9 2.421(4) 2_765 ?
Tb1 O14 2.545(4) . ?
Tb1 O20 2.552(5) . ?
Tb1 N3 2.600(5) . ?
Tb1 O12 2.609(4) . ?
Tb1 N1 2.660(5) . ?
Tb1 C17 2.833(6) . ?
Tb1 C30 2.943(5) . ?
Tb1 Tb1 4.0086(6) 2_666 ?
Tb2 O6 2.308(5) 1_655 ?
Tb2 O10 2.349(4) 2_775 ?
Tb2 O11 2.387(4) . ?
Tb2 O3 2.392(4) 2_675 ?
Tb2 O7 2.427(4) . ?
Tb2 O13 2.465(4) . ?
Tb2 N2 2.571(5) . ?
Tb2 N4 2.616(6) . ?
Tb2 C19 2.802(6) . ?
O14 C17 1.251(8) . ?
O13 C19 1.263(8) . ?
O12 C30 1.283(7) . ?
O12 Tb1 2.362(4) 2_666 ?
O11 C1 1.263(7) . ?
O10 C1 1.244(7) . ?
O10 Tb2 2.349(4) 2_775 ?
O9 C23 1.263(8) . ?
O9 Tb1 2.421(4) 2_765 ?
O8 C23 1.260(7) . ?
O8 Tb1 2.320(4) 1_654 ?
O7 C19 1.256(8) . ?
O6 C21 1.267(7) . ?
O6 Tb2 2.308(5) 1_455 ?
C30 O20 1.240(7) . ?
C30 C28 1.511(7) . ?
N1 C42 1.305(9) . ?
N1 C15 1.360(8) . ?
O4 C17 1.255(8) . ?
C2 C18 1.387(8) . ?
C2 C27 1.395(8) . ?
C2 C1 1.503(8) . ?
O3 C21 1.248(8) . ?
O3 Tb2 2.392(4) 2_675 ?
N4 C49 1.336(10) . ?
N4 C57 1.380(9) . ?
N2 C41 1.341(9) . ?
N2 C55 1.361(8) . ?
C29 C14 1.383(9) . ?
C29 C25 1.400(8) . ?
C29 C21 1.497(8) . ?
C28 C20 1.383(8) . ?
C28 C27 1.395(8) . ?
C26 C25 1.381(8) . ?
C26 C13 1.394(9) . ?
C26 C17 1.501(8) . ?
N3 C51 1.327(9) . ?
N3 C11 1.359(8) . ?
C23 C58 1.500(8) . ?
C22 C16 1.384(9) . ?
C22 C54 1.398(9) . ?
C22 C19 1.496(8) . ?
C20 C53 1.391(9) . ?
C18 C53 1.387(9) . ?
C16 C58 1.390(8) . ?
C15 C52 1.417(9) . ?
C15 C11 1.431(10) . ?
C14 C12 1.392(10) . ?
C13 C12 1.402(10) . ?
C11 C46 1.414(9) . ?
C58 C68 1.399(9) . ?
C57 C50 1.416(9) . ?
C57 C55 1.423(10) . ?
C56 C66 1.417(13) . ?
C56 C55 1.413(9) . ?
C56 C63 1.426(13) . ?
C54 C48 1.392(9) . ?
C52 C40 1.410(12) . ?
C52 C44 1.432(11) . ?
C51 C43 1.391(10) . ?
C50 C60 1.416(13) . ?
C50 C62 1.448(13) . ?
C49 C65 1.390(11) . ?
C48 C68 1.379(10) . ?
C47 C66 1.332(14) . ?
C47 C41 1.407(10) . ?
C46 C61 1.384(12) . ?
C46 C64 1.444(11) . ?
C45 C40 1.346(13) . ?
C45 C42 1.407(10) . ?
C44 C64 1.316(14) . ?
C43 C61 1.370(13) . ?
N5 C72 1.287(15) . ?
N5 C70 1.423(17) . ?
N5 C71 1.440(16) . ?
C65 C60 1.339(14) . ?
C63 C62 1.328(15) . ?
C72 O32 1.231(16) . ?

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
O8 Tb1 O12 74.77(16) 1_456 2_666 ?
O8 Tb1 O4 77.02(17) 1_456 . ?
O12 Tb1 O4 144.00(16) 2_666 . ?
O8 Tb1 O9 135.78(16) 1_456 2_765 ?
O12 Tb1 O9 72.52(15) 2_666 2_765 ?
O4 Tb1 O9 142.76(16) . 2_765 ?
O8 Tb1 O14 127.47(16) 1_456 . ?
O12 Tb1 O14 156.71(14) 2_666 . ?
O4 Tb1 O14 52.34(16) . . ?
O9 Tb1 O14 90.78(15) 2_765 . ?
O8 Tb1 O20 86.72(17) 1_456 . ?
O12 Tb1 O20 122.76(15) 2_666 . ?
O4 Tb1 O20 76.93(19) . . ?
O9 Tb1 O20 86.68(18) 2_765 . ?
O14 Tb1 O20 70.67(15) . . ?
O8 Tb1 N3 136.46(17) 1_456 . ?
O12 Tb1 N3 93.12(16) 2_666 . ?
O4 Tb1 N3 92.12(19) . . ?
O9 Tb1 N3 74.49(16) 2_765 . ?
O14 Tb1 N3 66.26(16) . . ?
O20 Tb1 N3 132.25(16) . . ?
O8 Tb1 O12 65.99(15) 1_456 . ?
O12 Tb1 O12 72.62(15) 2_666 . ?
O4 Tb1 O12 114.92(18) . . ?
O9 Tb1 O12 76.32(15) 2_765 . ?
O14 Tb1 O12 119.98(14) . . ?
O20 Tb1 O12 50.55(14) . . ?
N3 Tb1 O12 150.25(16) . . ?
O8 Tb1 N1 74.40(17) 1_456 . ?
O12 Tb1 N1 74.10(15) 2_666 . ?
O4 Tb1 N1 77.12(18) . . ?
O9 Tb1 N1 122.46(16) 2_765 . ?
O14 Tb1 N1 103.20(16) . . ?
O20 Tb1 N1 150.71(18) . . ?
N3 Tb1 N1 62.06(17) . . ?
O12 Tb1 N1 133.36(15) . . ?
O8 Tb1 C17 102.11(18) 1_456 . ?
O12 Tb1 C17 164.98(16) 2_666 . ?
O4 Tb1 C17 26.16(18) . . ?
O9 Tb1 C17 116.74(17) 2_765 . ?
O14 Tb1 C17 26.20(17) . . ?
O20 Tb1 C17 71.08(16) . . ?
N3 Tb1 C17 78.99(17) . . ?
O12 Tb1 C17 120.03(15) . . ?
N1 Tb1 C17 90.89(17) . . ?
O8 Tb1 C30 74.00(16) 1_456 . ?
O12 Tb1 C30 98.39(15) 2_666 . ?
O4 Tb1 C30 94.84(19) . . ?
O9 Tb1 C30 82.19(16) 2_765 . ?
O14 Tb1 C30 95.17(15) . . ?
O20 Tb1 C30 24.80(15) . . ?
N3 Tb1 C30 149.51(16) . . ?
O12 Tb1 C30 25.83(14) . . ?
N1 Tb1 C30 148.38(16) . . ?
C17 Tb1 C30 94.73(16) . . ?
O8 Tb1 Tb1 65.19(12) 1_456 2_666 ?
O12 Tb1 Tb1 38.40(10) 2_666 2_666 ?
O4 Tb1 Tb1 138.68(14) . 2_666 ?
O9 Tb1 Tb1 70.67(10) 2_765 2_666 ?
O14 Tb1 Tb1 150.05(11) . 2_666 ?
O20 Tb1 Tb1 84.57(11) . 2_666 ?
N3 Tb1 Tb1 126.67(13) . 2_666 ?
O12 Tb1 Tb1 34.22(9) . 2_666 ?
N1 Tb1 Tb1 106.59(12) . 2_666 ?
C17 Tb1 Tb1 153.49(12) . 2_666 ?
C30 Tb1 Tb1 60.01(11) . 2_666 ?
O6 Tb2 O10 77.95(19) 1_655 2_775 ?
O6 Tb2 O11 76.69(17) 1_655 . ?
O10 Tb2 O11 127.76(16) 2_775 . ?
O6 Tb2 O3 124.97(18) 1_655 2_675 ?
O10 Tb2 O3 77.64(18) 2_775 2_675 ?
O11 Tb2 O3 80.81(16) . 2_675 ?
O6 Tb2 O7 131.76(17) 1_655 . ?
O10 Tb2 O7 80.52(17) 2_775 . ?
O11 Tb2 O7 146.97(16) . . ?
O3 Tb2 O7 91.01(16) 2_675 . ?
O6 Tb2 O13 79.95(17) 1_655 . ?
O10 Tb2 O13 77.55(17) 2_775 . ?
O11 Tb2 O13 139.60(16) . . ?
O3 Tb2 O13 139.31(16) 2_675 . ?
O7 Tb2 O13 53.36(15) . . ?
O6 Tb2 N2 84.30(19) 1_655 . ?
O10 Tb2 N2 148.48(18) 2_775 . ?
O11 Tb2 N2 71.46(17) . . ?
O3 Tb2 N2 133.54(17) 2_675 . ?
O7 Tb2 N2 92.62(18) . . ?
O13 Tb2 N2 73.82(18) . . ?
O6 Tb2 N4 142.31(18) 1_655 . ?
O10 Tb2 N4 139.55(19) 2_775 . ?
O11 Tb2 N4 74.61(17) . . ?
O3 Tb2 N4 73.48(18) 2_675 . ?
O7 Tb2 N4 72.38(17) . . ?
O13 Tb2 N4 107.45(17) . . ?
N2 Tb2 N4 63.73(18) . . ?
O6 Tb2 C19 106.16(19) 1_655 . ?
O10 Tb2 C19 78.09(17) 2_775 . ?
O11 Tb2 C19 153.19(17) . . ?
O3 Tb2 C19 115.78(17) 2_675 . ?
O7 Tb2 C19 26.57(17) . . ?
O13 Tb2 C19 26.79(17) . . ?
N2 Tb2 C19 82.20(18) . . ?
N4 Tb2 C19 89.55(18) . . ?
C17 O14 Tb1 89.8(4) . . ?
C19 O13 Tb2 91.6(4) . . ?
C30 O12 Tb1 160.5(4) . 2_666 ?
C30 O12 Tb1 91.8(3) . . ?
Tb1 O12 Tb1 107.38(15) 2_666 . ?
C1 O11 Tb2 137.5(4) . . ?
C1 O10 Tb2 143.2(4) . 2_775 ?
C23 O9 Tb1 127.0(4) . 2_765 ?
C23 O8 Tb1 142.4(4) . 1_654 ?
C19 O7 Tb2 93.6(4) . . ?
C21 O6 Tb2 164.9(5) . 1_455 ?
O20 C30 O12 121.7(5) . . ?
O20 C30 C28 121.9(5) . . ?
O12 C30 C28 116.3(5) . . ?
O20 C30 Tb1 59.7(3) . . ?
O12 C30 Tb1 62.4(3) . . ?
C28 C30 Tb1 173.1(4) . . ?
C30 O20 Tb1 95.5(3) . . ?
C42 N1 C15 117.5(6) . . ?
C42 N1 Tb1 123.0(5) . . ?
C15 N1 Tb1 119.5(4) . . ?
C17 O4 Tb1 95.9(4) . . ?
C18 C2 C27 119.5(5) . . ?
C18 C2 C1 119.4(5) . . ?
C27 C2 C1 121.1(5) . . ?
O10 C1 O11 126.4(5) . . ?
O10 C1 C2 116.4(5) . . ?
O11 C1 C2 117.2(5) . . ?
C21 O3 Tb2 120.8(4) . 2_675 ?
C49 N4 C57 118.7(6) . . ?
C49 N4 Tb2 123.4(5) . . ?
C57 N4 Tb2 117.6(4) . . ?
C41 N2 C55 117.3(6) . . ?
C41 N2 Tb2 121.6(5) . . ?
C55 N2 Tb2 120.3(4) . . ?
C14 C29 C25 120.1(6) . . ?
C14 C29 C21 120.2(5) . . ?
C25 C29 C21 119.7(5) . . ?
C20 C28 C27 120.2(5) . . ?
C20 C28 C30 118.7(5) . . ?
C27 C28 C30 121.1(5) . . ?
C28 C27 C2 119.8(5) . . ?
C25 C26 C13 119.7(6) . . ?
C25 C26 C17 119.2(5) . . ?
C13 C26 C17 121.0(6) . . ?
C26 C25 C29 120.4(5) . . ?
C51 N3 C11 117.5(6) . . ?
C51 N3 Tb1 120.1(4) . . ?
C11 N3 Tb1 121.9(4) . . ?
O8 C23 O9 125.6(6) . . ?
O8 C23 C58 114.8(6) . . ?
O9 C23 C58 119.5(5) . . ?
C16 C22 C54 119.6(6) . . ?
C16 C22 C19 121.4(6) . . ?
C54 C22 C19 118.9(6) . . ?
O3 C21 O6 123.3(6) . . ?
O3 C21 C29 118.4(5) . . ?
O6 C21 C29 118.3(6) . . ?
C53 C20 C28 119.6(6) . . ?
O7 C19 O13 121.4(5) . . ?
O7 C19 C22 119.4(6) . . ?
O13 C19 C22 119.1(6) . . ?
O7 C19 Tb2 59.8(3) . . ?
O13 C19 Tb2 61.6(3) . . ?
C22 C19 Tb2 179.2(5) . . ?
C2 C18 C53 120.2(6) . . ?
O14 C17 O4 121.9(6) . . ?
O14 C17 C26 119.8(6) . . ?
O4 C17 C26 118.3(6) . . ?
O14 C17 Tb1 64.0(3) . . ?
O4 C17 Tb1 58.0(3) . . ?
C26 C17 Tb1 174.9(4) . . ?
C22 C16 C58 120.9(6) . . ?
N1 C15 C52 122.4(7) . . ?
N1 C15 C11 118.4(6) . . ?
C52 C15 C11 119.2(6) . . ?
C29 C14 C12 119.9(6) . . ?
C12 C13 C26 120.1(6) . . ?
C13 C12 C14 119.8(6) . . ?
N3 C11 C46 122.4(7) . . ?
N3 C11 C15 117.7(6) . . ?
C46 C11 C15 119.8(6) . . ?
C16 C58 C68 118.5(6) . . ?
C16 C58 C23 121.9(6) . . ?
C68 C58 C23 119.6(5) . . ?
N4 C57 C50 120.0(7) . . ?
N4 C57 C55 119.3(6) . . ?
C50 C57 C55 120.7(7) . . ?
C66 C56 C55 117.0(7) . . ?
C66 C56 C63 123.6(8) . . ?
C55 C56 C63 119.4(8) . . ?
N2 C55 C56 122.6(7) . . ?
N2 C55 C57 118.1(6) . . ?
C56 C55 C57 119.3(6) . . ?
C48 C54 C22 120.3(6) . . ?
C20 C53 C18 120.2(6) . . ?
C15 C52 C40 117.5(7) . . ?
C15 C52 C44 119.0(7) . . ?
C40 C52 C44 123.5(7) . . ?
N3 C51 C43 123.5(7) . . ?
C60 C50 C57 119.5(8) . . ?
C60 C50 C62 123.2(8) . . ?
C57 C50 C62 117.3(8) . . ?
N4 C49 C65 122.2(8) . . ?
C68 C48 C54 119.1(7) . . ?
C66 C47 C41 119.2(8) . . ?
C61 C46 C11 117.7(7) . . ?
C61 C46 C64 123.7(7) . . ?
C11 C46 C64 118.6(7) . . ?
C40 C45 C42 119.2(8) . . ?
C64 C44 C52 122.0(7) . . ?
C61 C43 C51 119.0(8) . . ?
N1 C42 C45 124.2(7) . . ?
N2 C41 C47 123.3(8) . . ?
C45 C40 C52 119.2(7) . . ?
C48 C68 C58 121.6(6) . . ?
C72 N5 C70 122.4(13) . . ?
C72 N5 C71 118.4(12) . . ?
C70 N5 C71 119.0(12) . . ?
C47 C66 C56 120.6(7) . . ?
C60 C65 C49 121.7(8) . . ?
C44 C64 C46 121.4(7) . . ?
C62 C63 C56 121.1(8) . . ?
C63 C62 C50 122.2(7) . . ?
C43 C61 C46 119.7(7) . . ?
C65 C60 C50 117.8(8) . . ?
O32 C72 N5 125.4(14) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         2.089
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.192
_chemical_properties_physical    Light-sensitive
_exptl_crystal_preparation       Luminescent
