# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1846837'
_audit_update_record             
;
2018-06-02 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H40 La2 N4 O15'
_chemical_formula_weight         1406.84

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'
La La -0.2871 2.4523 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   23.9553(12)
_cell_length_b                   13.6376(7)
_cell_length_c                   18.6167(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.831(2)
_cell_angle_gamma                90.00
_cell_volume                     5645.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    73911
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2792
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            73911
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9932
_reflns_number_gt                7206
_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)+(0.0190P)²+14.0547P] 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     SHELXL
_refine_ls_extinction_coef       0.00100(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9932
_refine_ls_number_parameters     785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.028190(11) 0.357360(18) 0.021870(14) 0.02066(9) Uani 1 1 d . . .
La2 La 0.457210(12) 0.633000(19) 0.451330(15) 0.02445(9) Uani 1 1 d . . .
O7 O 0.47047(14) 0.4430(2) 0.42533(17) 0.0327(8) Uani 1 1 d . . .
O10 O 0.09305(14) 0.2385(2) 0.12984(19) 0.0353(8) Uani 1 1 d . . .
C5 C -0.0225(2) 0.1258(3) -0.0757(3) 0.0286(11) Uani 1 1 d . . .
O2 O 0.39626(15) 0.5402(2) 0.5065(2) 0.0383(9) Uani 1 1 d . . .
O14 O -0.04910(15) 0.3495(2) 0.08074(19) 0.0379(8) Uani 1 1 d . . .
O11 O 0.07958(15) 0.4627(2) 0.13707(18) 0.0368(9) Uani 1 1 d . . .
O8 O 0.34981(16) 0.3605(3) 0.2532(3) 0.0643(12) Uani 1 1 d . . .
N1 N 0.04450(18) 0.2492(3) -0.0895(2) 0.0306(10) Uani 1 1 d . . .
O9 O 0.13910(14) 0.3240(3) 0.06755(19) 0.0375(9) Uani 1 1 d . . .
O12 O -0.05813(15) 0.3818(2) -0.09801(18) 0.0381(9) Uani 1 1 d . . .
N4 N 0.52013(18) 0.7970(3) 0.5153(2) 0.0337(10) Uani 1 1 d . . .
O5 O 0.34682(15) 0.6790(3) 0.3590(2) 0.0470(10) Uani 1 1 d . . .
O3 O 0.56125(14) 0.6037(2) 0.44648(18) 0.0322(8) Uani 1 1 d . . .
C63 C -0.1184(2) 0.4102(4) -0.2292(3) 0.0316(12) Uani 1 1 d . . .
O13 O -0.05758(14) 0.5012(2) 0.03923(18) 0.0341(8) Uani 1 1 d . . .
C45 C 0.4998(2) 0.8609(3) 0.5559(3) 0.0372(13) Uani 1 1 d . . .
C13 C 0.1402(2) 0.2726(3) 0.1242(3) 0.0274(11) Uani 1 1 d . . .
O6 O 0.43464(17) 0.5389(3) 0.32363(19) 0.0452(10) Uani 1 1 d . . .
C59 C -0.1578(2) 0.3747(4) 0.1154(3) 0.0383(13) Uani 1 1 d . . .
C62 C -0.0828(2) 0.4461(4) -0.1484(3) 0.0306(12) Uani 1 1 d . . .
N3 N 0.4119(2) 0.7595(3) 0.5284(2) 0.0369(10) Uani 1 1 d . . .
C14 C 0.2002(2) 0.2526(4) 0.1861(3) 0.0304(12) Uani 1 1 d . . .
C53 C -0.0778(2) 0.4277(3) 0.0637(3) 0.0274(11) Uani 1 1 d . . .
O4 O 0.41965(15) 0.7753(3) 0.35812(19) 0.0392(9) Uani 1 1 d . . .
C27 C 0.3952(2) 0.4537(4) 0.5292(3) 0.0275(11) Uani 1 1 d . . .
C46 C 0.5319(3) 0.9476(4) 0.5889(3) 0.0443(15) Uani 1 1 d . . .
C24 C 0.5106(2) 0.3405(4) 0.3048(3) 0.0394(13) Uani 1 1 d . . .
H24 H 0.5453 0.3735 0.3352 0.047 Uiso 1 1 calc R . .
O1 O 0.33720(15) 0.5105(3) 0.6298(2) 0.0476(10) Uani 1 1 d . . .
C6 C 0.0145(2) 0.1641(3) -0.1156(3) 0.0282(11) Uani 1 1 d . . .
C28 C 0.3349(2) 0.4146(3) 0.5236(3) 0.0295(11) Uani 1 1 d . . .
C3 C -0.0871(2) 0.0005(4) -0.0600(3) 0.0454(15) Uani 1 1 d . . .
H3 H -0.1074 -0.0588 -0.0743 0.054 Uiso 1 1 calc R . .
C4 C -0.0530(2) 0.0371(4) -0.1008(3) 0.0359(13) Uani 1 1 d . . .
C54 C -0.1385(2) 0.4363(3) 0.0695(3) 0.0307(12) Uani 1 1 d . . .
C19 C 0.2479(2) 0.3142(4) 0.1922(3) 0.0366(13) Uani 1 1 d . . .
H19 H 0.2420 0.3687 0.1603 0.044 Uiso 1 1 calc R . .
C39 C 0.3449(2) 0.6244(4) 0.7266(3) 0.0359(12) Uani 1 1 d . . .
H39 H 0.3840 0.6020 0.7518 0.043 Uiso 1 1 calc R . .
C34 C 0.3089(2) 0.5810(4) 0.6577(3) 0.0380(13) Uani 1 1 d . . .
C7 C 0.0176(2) 0.1136(4) -0.1798(3) 0.0379(13) Uani 1 1 d . . .
C60 C -0.1356(2) 0.2184(4) 0.1780(3) 0.0435(14) Uani 1 1 d . . .
O15 O -0.11669(17) 0.3097(3) 0.1627(2) 0.0670(13) Uani 1 1 d . . .
C55 C -0.1790(2) 0.5057(4) 0.0251(3) 0.0491(15) Uani 1 1 d . . .
H55 H -0.1674 0.5477 -0.0063 0.059 Uiso 1 1 calc R . .
C64 C -0.1599(3) 0.4677(4) -0.2831(3) 0.0535(16) Uani 1 1 d . . .
H64 H -0.1677 0.5309 -0.2705 0.064 Uiso 1 1 calc R . .
C1 C -0.0598(2) 0.1404(4) 0.0210(3) 0.0353(12) Uani 1 1 d . . .
H1 H -0.0628 0.1752 0.0623 0.042 Uiso 1 1 calc R . .
C12 C 0.0768(2) 0.2844(4) -0.1273(3) 0.0434(14) Uani 1 1 d . . .
H12 H 0.0979 0.3422 -0.1092 0.052 Uiso 1 1 calc R . .
C25 C 0.4552(2) 0.3723(3) 0.3038(2) 0.0300(11) Uani 1 1 d . . .
C2 C -0.0904(2) 0.0524(4) 0.0008(3) 0.0439(14) Uani 1 1 d . . .
H2 H -0.1129 0.0290 0.0284 0.053 Uiso 1 1 calc R . .
C52 C 0.3660(2) 0.7480(4) 0.3303(3) 0.0328(12) Uani 1 1 d . . .
C66 C -0.1066(2) 0.3165(4) -0.2484(3) 0.0370(13) Uani 1 1 d . . .
H66 H -0.0788 0.2772 -0.2113 0.044 Uiso 1 1 calc R . .
C35 C 0.2503(2) 0.6132(5) 0.6212(3) 0.0512(16) Uani 1 1 d . . .
H35 H 0.2259 0.5849 0.5747 0.061 Uiso 1 1 calc R . .
C18 C 0.3034(2) 0.2936(4) 0.2457(3) 0.0458(15) Uani 1 1 d . . .
C33 C 0.3059(2) 0.4437(4) 0.5724(3) 0.0359(13) Uani 1 1 d . . .
C29 C 0.3061(2) 0.3466(4) 0.4671(3) 0.0443(14) Uani 1 1 d . . .
H29 H 0.3242 0.3270 0.4330 0.053 Uiso 1 1 calc R . .
C40 C 0.3596(3) 0.7441(4) 0.5348(3) 0.0498(15) Uani 1 1 d . . .
H40 H 0.3375 0.6895 0.5101 0.060 Uiso 1 1 calc R . .
C17 C 0.3135(3) 0.2125(5) 0.2925(3) 0.0615(18) Uani 1 1 d . . .
H17 H 0.3519 0.1994 0.3281 0.074 Uiso 1 1 calc R . .
C43 C 0.4218(3) 0.9066(4) 0.6057(3) 0.0503(16) Uani 1 1 d . . .
C30 C 0.2514(3) 0.3067(5) 0.4597(4) 0.0596(18) Uani 1 1 d . . .
H30 H 0.2324 0.2621 0.4204 0.072 Uiso 1 1 calc R . .
C44 C 0.4434(3) 0.8408(4) 0.5638(3) 0.0390(13) Uani 1 1 d . . .
C11 C 0.0815(3) 0.2407(4) -0.1929(3) 0.0506(15) Uani 1 1 d . . .
H11 H 0.1042 0.2696 -0.2183 0.061 Uiso 1 1 calc R . .
C32 C 0.2529(2) 0.4010(4) 0.5681(3) 0.0484(15) Uani 1 1 d . . .
H32 H 0.2358 0.4177 0.6037 0.058 Uiso 1 1 calc R . .
C9 C -0.0470(3) -0.0141(4) -0.1649(3) 0.0532(16) Uani 1 1 d . . .
H9 H -0.0667 -0.0736 -0.1809 0.064 Uiso 1 1 calc R . .
C49 C 0.5844(3) 0.9673(4) 0.5757(3) 0.0527(17) Uani 1 1 d . . .
H49 H 0.6065 1.0236 0.5962 0.063 Uiso 1 1 calc R . .
N2 N -0.02620(17) 0.1779(3) -0.0152(2) 0.0279(9) Uani 1 1 d . . .
C47 C 0.5081(3) 1.0123(4) 0.6303(3) 0.0590(18) Uani 1 1 d . . .
H47 H 0.5287 1.0697 0.6512 0.071 Uiso 1 1 calc R . .
C21 C 0.4089(3) 0.2434(4) 0.2137(3) 0.0559(17) Uani 1 1 d . . .
H21 H 0.3742 0.2112 0.1820 0.067 Uiso 1 1 calc R . .
C38 C 0.3236(2) 0.7006(4) 0.7586(3) 0.0340(12) Uani 1 1 d . . .
C8 C -0.0135(3) 0.0229(4) -0.2021(3) 0.0535(16) Uani 1 1 d . . .
H8 H -0.0103 -0.0116 -0.2436 0.064 Uiso 1 1 calc R . .
C10 C 0.0520(3) 0.1552(4) -0.2183(3) 0.0481(15) Uani 1 1 d . . .
H10 H 0.0547 0.1241 -0.2613 0.058 Uiso 1 1 calc R . .
C42 C 0.3671(3) 0.8851(5) 0.6120(4) 0.066(2) Uani 1 1 d . . .
H42 H 0.3521 0.9258 0.6407 0.079 Uiso 1 1 calc R . .
C23 C 0.5150(3) 0.2614(4) 0.2617(3) 0.0449(14) Uani 1 1 d . . .
H23 H 0.5523 0.2414 0.2625 0.054 Uiso 1 1 calc R . .
C20 C 0.4047(2) 0.3231(4) 0.2572(3) 0.0410(14) Uani 1 1 d . . .
C58 C -0.2139(3) 0.3844(5) 0.1183(4) 0.0546(16) Uani 1 1 d . . .
H58 H -0.2254 0.3442 0.1507 0.066 Uiso 1 1 calc R . .
C61 C -0.1778(3) 0.1615(5) 0.1237(3) 0.0580(17) Uani 1 1 d . . .
H61 H -0.1979 0.1853 0.0739 0.070 Uiso 1 1 calc R . .
C41 C 0.3354(3) 0.8045(5) 0.5761(4) 0.0635(18) Uani 1 1 d . . .
H41 H 0.2984 0.7901 0.5791 0.076 Uiso 1 1 calc R . .
C37 C 0.2650(2) 0.7311(4) 0.7221(3) 0.0434(14) Uani 1 1 d . . .
H37 H 0.2501 0.7814 0.7437 0.052 Uiso 1 1 calc R . .
C50 C 0.6035(3) 0.9043(4) 0.5332(3) 0.0519(16) Uani 1 1 d . . .
H50 H 0.6380 0.9178 0.5233 0.062 Uiso 1 1 calc R . .
C56 C -0.2358(3) 0.5139(4) 0.0264(4) 0.068(2) Uani 1 1 d . . .
H56 H -0.2625 0.5604 -0.0043 0.082 Uiso 1 1 calc R . .
C65 C -0.1903(3) 0.4304(5) -0.3566(3) 0.068(2) Uani 1 1 d . . .
H65 H -0.2195 0.4683 -0.3931 0.082 Uiso 1 1 calc R . .
C15 C 0.2090(2) 0.1706(4) 0.2337(3) 0.0447(14) Uani 1 1 d . . .
H15 H 0.1770 0.1299 0.2304 0.054 Uiso 1 1 calc R . .
C48 C 0.4564(4) 0.9920(4) 0.6397(3) 0.0618(19) Uani 1 1 d . . .
H48 H 0.4427 1.0343 0.6688 0.074 Uiso 1 1 calc R . .
C26 C 0.4520(2) 0.4570(4) 0.3521(3) 0.0296(12) Uani 1 1 d . . .
C51 C 0.5702(2) 0.8183(4) 0.5044(3) 0.0430(14) Uani 1 1 d . . .
H51 H 0.5841 0.7746 0.4764 0.052 Uiso 1 1 calc R . .
C31 C 0.2251(3) 0.3334(5) 0.5110(4) 0.0605(18) Uani 1 1 d . . .
H31 H 0.1885 0.3059 0.5071 0.073 Uiso 1 1 calc R . .
C22 C 0.4640(3) 0.2119(5) 0.2175(3) 0.0551(16) Uani 1 1 d . . .
H22 H 0.4669 0.1566 0.1899 0.066 Uiso 1 1 calc R . .
C16 C 0.2667(3) 0.1508(5) 0.2864(3) 0.0619(18) Uani 1 1 d . . .
H16 H 0.2736 0.0955 0.3177 0.074 Uiso 1 1 calc R . .
C36 C 0.2279(3) 0.6879(5) 0.6539(3) 0.0555(17) Uani 1 1 d . . .
H36 H 0.1882 0.7085 0.6300 0.067 Uiso 1 1 calc R . .
C57 C -0.2528(3) 0.4529(5) 0.0735(4) 0.0655(19) Uani 1 1 d . . .
H57 H -0.2911 0.4584 0.0748 0.079 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
La1 O12 2.436(3) . ?
La1 O13 2.471(3) 3_565 ?
La1 O14 2.480(3) . ?
La1 O11 2.493(3) . ?
La1 O9 2.512(3) . ?
La1 O10 2.600(3) . ?
La1 N1 2.689(4) . ?
La1 N2 2.738(4) . ?
La1 C13 2.891(5) . ?
La1 O13 2.944(3) . ?
La1 C53 3.072(5) . ?
La1 La1 4.0994(5) 3_565 ?
La2 O2 2.430(3) . ?
La2 O7 2.528(3) 3_666 ?
La2 O4 2.535(3) . ?
La2 O3 2.559(3) . ?
La2 O6 2.576(3) . ?
La2 O5 2.638(3) . ?
La2 O7 2.676(3) . ?
La2 N4 2.712(4) . ?
La2 N3 2.715(4) . ?
La2 C52 2.941(5) . ?
La2 C26 3.003(5) . ?
La2 La2 4.2289(5) 3_666 ?
O7 C26 1.282(5) . ?
O7 La2 2.528(3) 3_666 ?
O10 C13 1.262(5) . ?
C5 N2 1.362(6) . ?
C5 C4 1.400(6) . ?
C5 C6 1.447(7) . ?
O2 C27 1.257(5) . ?
O14 C53 1.245(5) . ?
O11 C62 1.259(6) 3_565 ?
O8 C20 1.386(6) . ?
O8 C18 1.404(7) . ?
N1 C12 1.314(6) . ?
N1 C6 1.356(6) . ?
O9 C13 1.257(5) . ?
O12 C62 1.259(5) . ?
N4 C51 1.322(6) . ?
N4 C45 1.358(6) . ?
O5 C52 1.250(6) . ?
O3 C27 1.247(5) 3_666 ?
C63 C64 1.367(7) . ?
C63 C66 1.384(7) . ?
C63 C62 1.508(6) . ?
O13 C53 1.268(5) . ?
O13 La1 2.471(3) 3_565 ?
C45 C46 1.419(7) . ?
C45 C44 1.440(7) . ?
C13 C14 1.496(6) . ?
O6 C26 1.239(6) . ?
C59 C58 1.371(7) . ?
C59 O15 1.372(6) . ?
C59 C54 1.393(6) . ?
C62 O11 1.259(6) 3_565 ?
N3 C40 1.320(7) . ?
N3 C44 1.364(6) . ?
C14 C19 1.388(7) . ?
C14 C15 1.393(7) . ?
C53 C54 1.503(6) . ?
O4 C52 1.251(6) . ?
C27 O3 1.247(5) 3_666 ?
C27 C28 1.506(6) . ?
C46 C49 1.394(8) . ?
C46 C47 1.424(8) . ?
C24 C23 1.371(7) . ?
C24 C25 1.391(7) . ?
O1 C34 1.384(6) . ?
O1 C33 1.392(6) . ?
C6 C7 1.406(6) . ?
C28 C29 1.381(7) . ?
C28 C33 1.391(7) . ?
C3 C2 1.361(7) . ?
C3 C4 1.400(7) . ?
C4 C9 1.436(7) . ?
C54 C55 1.387(7) . ?
C19 C18 1.363(7) . ?
C39 C34 1.385(6) . ?
C39 C38 1.386(7) . ?
C34 C35 1.382(7) . ?
C7 C10 1.399(7) . ?
C7 C8 1.423(7) . ?
C60 C66 1.370(7) 4_566 ?
C60 C61 1.374(8) . ?
C60 O15 1.390(6) . ?
C55 C56 1.375(8) . ?
C64 C65 1.387(8) . ?
C1 N2 1.330(6) . ?
C1 C2 1.383(7) . ?
C12 C11 1.400(7) . ?
C25 C20 1.372(7) . ?
C25 C26 1.484(6) . ?
C52 C38 1.514(7) 4_575 ?
C66 C60 1.370(7) 4_565 ?
C35 C36 1.394(8) . ?
C18 C17 1.372(8) . ?
C33 C32 1.371(7) . ?
C29 C30 1.378(7) . ?
C40 C41 1.391(8) . ?
C17 C16 1.373(8) . ?
C43 C42 1.389(9) . ?
C43 C44 1.408(7) . ?
C43 C48 1.433(8) . ?
C30 C31 1.375(8) . ?
C11 C10 1.355(8) . ?
C32 C31 1.377(8) . ?
C9 C8 1.339(8) . ?
C49 C50 1.356(8) . ?
C47 C48 1.342(9) . ?
C21 C22 1.365(8) . ?
C21 C20 1.381(7) . ?
C38 C37 1.377(7) . ?
C38 C52 1.514(7) 4_576 ?
C42 C41 1.361(9) . ?
C23 C22 1.370(8) . ?
C58 C57 1.364(8) . ?
C61 C65 1.369(8) 4_566 ?
C37 C36 1.382(7) . ?
C50 C51 1.407(7) . ?
C56 C57 1.375(8) . ?
C65 C61 1.369(8) 4_565 ?
C15 C16 1.391(7) . ?

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
O12 La1 O13 76.20(11) . 3_565 ?
O12 La1 O14 83.80(11) . . ?
O13 La1 O14 128.66(11) 3_565 . ?
O12 La1 O11 133.51(11) . . ?
O13 La1 O11 79.17(11) 3_565 . ?
O14 La1 O11 81.71(11) . . ?
O12 La1 O9 139.96(11) . . ?
O13 La1 O9 81.42(11) 3_565 . ?
O14 La1 O9 135.40(11) . . ?
O11 La1 O9 72.03(11) . . ?
O12 La1 O10 148.56(10) . . ?
O13 La1 O10 130.69(10) 3_565 . ?
O14 La1 O10 87.76(11) . . ?
O11 La1 O10 74.48(10) . . ?
O9 La1 O10 51.13(10) . . ?
O12 La1 N1 71.69(11) . . ?
O13 La1 N1 85.71(11) 3_565 . ?
O14 La1 N1 131.57(12) . . ?
O11 La1 N1 144.35(12) . . ?
O9 La1 N1 73.91(11) . . ?
O10 La1 N1 92.17(11) . . ?
O12 La1 N2 74.29(11) . . ?
O13 La1 N2 140.54(11) 3_565 . ?
O14 La1 N2 73.09(11) . . ?
O11 La1 N2 140.23(11) . . ?
O9 La1 N2 105.52(11) . . ?
O10 La1 N2 74.28(10) . . ?
N1 La1 N2 60.47(12) . . ?
O12 La1 C13 157.16(12) . . ?
O13 La1 C13 105.18(12) 3_565 . ?
O14 La1 C13 110.73(13) . . ?
O11 La1 C13 67.88(12) . . ?
O9 La1 C13 25.70(11) . . ?
O10 La1 C13 25.87(11) . . ?
N1 La1 C13 85.60(12) . . ?
N2 La1 C13 92.68(12) . . ?
O12 La1 O13 67.67(10) . . ?
O13 La1 O13 81.97(10) 3_565 . ?
O14 La1 O13 46.70(10) . . ?
O11 La1 O13 70.31(10) . . ?
O9 La1 O13 141.00(10) . . ?
O10 La1 O13 124.85(10) . . ?
N1 La1 O13 139.25(10) . . ?
N2 La1 O13 109.71(10) . . ?
C13 La1 O13 135.12(11) . . ?
O12 La1 C53 71.92(12) . . ?
O13 La1 C53 106.05(12) 3_565 . ?
O14 La1 C53 22.88(11) . . ?
O11 La1 C53 78.00(12) . . ?
O9 La1 C53 147.17(11) . . ?
O10 La1 C53 108.14(11) . . ?
N1 La1 C53 137.52(12) . . ?
N2 La1 C53 89.01(12) . . ?
C13 La1 C53 127.57(13) . . ?
O13 La1 C53 24.22(10) . . ?
O12 La1 La1 65.38(8) . 3_565 ?
O13 La1 La1 45.33(8) 3_565 3_565 ?
O14 La1 La1 83.34(7) . 3_565 ?
O11 La1 La1 69.19(8) . 3_565 ?
O9 La1 La1 117.92(8) . 3_565 ?
O10 La1 La1 143.45(7) . 3_565 ?
N1 La1 La1 119.93(8) . 3_565 ?
N2 La1 La1 135.04(8) . 3_565 ?
C13 La1 La1 131.81(9) . 3_565 ?
O13 La1 La1 36.65(6) . 3_565 ?
C53 La1 La1 60.77(9) . 3_565 ?
O2 La2 O7 73.68(11) . 3_666 ?
O2 La2 O4 124.89(11) . . ?
O7 La2 O4 152.22(11) 3_666 . ?
O2 La2 O3 132.84(10) . . ?
O7 La2 O3 67.70(10) 3_666 . ?
O4 La2 O3 101.41(11) . . ?
O2 La2 O6 100.23(12) . . ?
O7 La2 O6 118.14(10) 3_666 . ?
O4 La2 O6 81.40(11) . . ?
O3 La2 O6 76.27(11) . . ?
O2 La2 O5 77.58(11) . . ?
O7 La2 O5 150.64(11) 3_666 . ?
O4 La2 O5 50.00(11) . . ?
O3 La2 O5 140.15(11) . . ?
O6 La2 O5 72.66(12) . . ?
O2 La2 O7 72.70(10) . . ?
O7 La2 O7 71.33(11) 3_666 . ?
O4 La2 O7 130.77(10) . . ?
O3 La2 O7 70.11(10) . . ?
O6 La2 O7 49.38(10) . . ?
O5 La2 O7 105.68(11) . . ?
O2 La2 N4 124.56(12) . . ?
O7 La2 N4 81.85(11) 3_666 . ?
O4 La2 N4 70.55(11) . . ?
O3 La2 N4 75.79(12) . . ?
O6 La2 N4 135.03(13) . . ?
O5 La2 N4 110.40(12) . . ?
O7 La2 N4 142.53(11) . . ?
O2 La2 N3 71.74(12) . . ?
O7 La2 N3 93.09(11) 3_666 . ?
O4 La2 N3 76.44(12) . . ?
O3 La2 N3 134.72(12) . . ?
O6 La2 N3 144.74(12) . . ?
O5 La2 N3 72.09(12) . . ?
O7 La2 N3 143.95(11) . . ?
N4 La2 N3 60.66(13) . . ?
O2 La2 C52 102.09(13) . . ?
O7 La2 C52 167.84(12) 3_666 . ?
O4 La2 C52 25.02(12) . . ?
O3 La2 C52 120.82(12) . . ?
O6 La2 C52 73.60(12) . . ?
O5 La2 C52 25.15(12) . . ?
O7 La2 C52 118.82(12) . . ?
N4 La2 C52 91.71(13) . . ?
N3 La2 C52 74.75(13) . . ?
O2 La2 C26 87.12(12) . . ?
O7 La2 C26 95.10(12) 3_666 . ?
O4 La2 C26 105.51(12) . . ?
O3 La2 C26 70.84(11) . . ?
O6 La2 C26 24.14(11) . . ?
O5 La2 C26 89.25(12) . . ?
O7 La2 C26 25.26(11) . . ?
N4 La2 C26 144.90(13) . . ?
N3 La2 C26 154.13(13) . . ?
C52 La2 C26 96.07(13) . . ?
O2 La2 La2 69.13(8) . 3_666 ?
O7 La2 La2 36.84(7) 3_666 3_666 ?
O4 La2 La2 160.42(8) . 3_666 ?
O3 La2 La2 63.76(7) . 3_666 ?
O6 La2 La2 82.53(8) . 3_666 ?
O5 La2 La2 133.79(8) . 3_666 ?
O7 La2 La2 34.49(7) . 3_666 ?
N4 La2 La2 114.68(8) . 3_666 ?
N3 La2 La2 122.95(8) . 3_666 ?
C52 La2 La2 152.80(10) . 3_666 ?
C26 La2 La2 58.72(9) . 3_666 ?
C26 O7 La2 151.2(3) . 3_666 ?
C26 O7 La2 91.8(3) . . ?
La2 O7 La2 108.67(11) 3_666 . ?
C13 O10 La1 90.1(3) . . ?
N2 C5 C4 122.6(5) . . ?
N2 C5 C6 118.4(4) . . ?
C4 C5 C6 119.0(4) . . ?
C27 O2 La2 136.2(3) . . ?
C53 O14 La1 106.4(3) . . ?
C62 O11 La1 133.9(3) 3_565 . ?
C20 O8 C18 117.7(4) . . ?
C12 N1 C6 117.4(4) . . ?
C12 N1 La1 119.7(3) . . ?
C6 N1 La1 122.4(3) . . ?
C13 O9 La1 94.3(3) . . ?
C62 O12 La1 141.4(3) . . ?
C51 N4 C45 118.6(4) . . ?
C51 N4 La2 120.2(4) . . ?
C45 N4 La2 121.2(3) . . ?
C52 O5 La2 91.1(3) . . ?
C27 O3 La2 141.2(3) 3_666 . ?
C64 C63 C66 120.2(5) . . ?
C64 C63 C62 122.2(5) . . ?
C66 C63 C62 117.6(4) . . ?
C53 O13 La1 173.6(3) . 3_565 ?
C53 O13 La1 83.6(3) . . ?
La1 O13 La1 98.03(10) 3_565 . ?
N4 C45 C46 121.8(5) . . ?
N4 C45 C44 118.6(4) . . ?
C46 C45 C44 119.6(5) . . ?
O9 C13 O10 122.4(4) . . ?
O9 C13 C14 117.6(4) . . ?
O10 C13 C14 120.1(4) . . ?
O9 C13 La1 60.0(2) . . ?
O10 C13 La1 64.1(2) . . ?
C14 C13 La1 166.1(3) . . ?
C26 O6 La2 97.6(3) . . ?
C58 C59 O15 121.1(5) . . ?
C58 C59 C54 121.2(5) . . ?
O15 C59 C54 117.4(4) . . ?
O12 C62 O11 125.5(4) . 3_565 ?
O12 C62 C63 116.9(4) . . ?
O11 C62 C63 117.7(4) 3_565 . ?
C40 N3 C44 117.3(5) . . ?
C40 N3 La2 121.7(4) . . ?
C44 N3 La2 121.0(3) . . ?
C19 C14 C15 120.5(5) . . ?
C19 C14 C13 118.5(4) . . ?
C15 C14 C13 120.8(4) . . ?
O14 C53 O13 121.4(4) . . ?
O14 C53 C54 120.3(4) . . ?
O13 C53 C54 118.2(4) . . ?
O14 C53 La1 50.8(2) . . ?
O13 C53 La1 72.2(3) . . ?
C54 C53 La1 162.8(3) . . ?
C52 O4 La2 96.0(3) . . ?
O3 C27 O2 126.3(4) 3_666 . ?
O3 C27 C28 117.1(4) 3_666 . ?
O2 C27 C28 116.6(4) . . ?
C49 C46 C45 117.6(6) . . ?
C49 C46 C47 123.1(6) . . ?
C45 C46 C47 119.2(6) . . ?
C23 C24 C25 121.2(5) . . ?
C34 O1 C33 122.9(4) . . ?
N1 C6 C7 122.4(5) . . ?
N1 C6 C5 118.0(4) . . ?
C7 C6 C5 119.6(4) . . ?
C29 C28 C33 117.5(4) . . ?
C29 C28 C27 118.9(4) . . ?
C33 C28 C27 123.6(4) . . ?
C2 C3 C4 119.4(5) . . ?
C3 C4 C5 117.8(5) . . ?
C3 C4 C9 122.4(5) . . ?
C5 C4 C9 119.8(5) . . ?
C55 C54 C59 117.4(5) . . ?
C55 C54 C53 119.4(4) . . ?
C59 C54 C53 123.2(4) . . ?
C18 C19 C14 119.1(5) . . ?
C34 C39 C38 121.2(5) . . ?
C35 C34 O1 125.8(5) . . ?
C35 C34 C39 119.2(5) . . ?
O1 C34 C39 114.9(4) . . ?
C10 C7 C6 117.7(5) . . ?
C10 C7 C8 123.1(5) . . ?
C6 C7 C8 119.2(5) . . ?
C66 C60 C61 120.0(5) 4_566 . ?
C66 C60 O15 115.7(5) 4_566 . ?
C61 C60 O15 124.2(5) . . ?
C59 O15 C60 120.0(4) . . ?
C56 C55 C54 121.5(5) . . ?
C63 C64 C65 119.1(6) . . ?
N2 C1 C2 123.7(5) . . ?
N1 C12 C11 124.5(5) . . ?
C20 C25 C24 118.0(5) . . ?
C20 C25 C26 122.1(5) . . ?
C24 C25 C26 119.9(4) . . ?
C3 C2 C1 119.3(5) . . ?
O5 C52 O4 122.0(4) . . ?
O5 C52 C38 119.5(5) . 4_575 ?
O4 C52 C38 118.4(5) . 4_575 ?
O5 C52 La2 63.7(3) . . ?
O4 C52 La2 59.0(2) . . ?
C38 C52 La2 170.1(3) 4_575 . ?
C60 C66 C63 120.1(5) 4_565 . ?
C34 C35 C36 120.2(5) . . ?
C19 C18 C17 121.6(6) . . ?
C19 C18 O8 117.4(5) . . ?
C17 C18 O8 121.0(5) . . ?
C32 C33 C28 121.1(5) . . ?
C32 C33 O1 123.1(5) . . ?
C28 C33 O1 115.5(4) . . ?
C30 C29 C28 121.8(5) . . ?
N3 C40 C41 124.0(6) . . ?
C18 C17 C16 119.7(6) . . ?
C42 C43 C44 117.7(6) . . ?
C42 C43 C48 122.9(6) . . ?
C44 C43 C48 119.4(6) . . ?
C31 C30 C29 119.4(5) . . ?
N3 C44 C43 122.3(5) . . ?
N3 C44 C45 118.5(5) . . ?
C43 C44 C45 119.2(5) . . ?
C10 C11 C12 118.0(5) . . ?
C33 C32 C31 120.2(5) . . ?
C8 C9 C4 120.8(5) . . ?
C50 C49 C46 120.1(5) . . ?
C1 N2 C5 117.2(4) . . ?
C1 N2 La1 122.5(3) . . ?
C5 N2 La1 120.2(3) . . ?
C48 C47 C46 121.2(6) . . ?
C22 C21 C20 119.8(5) . . ?
C37 C38 C39 118.9(5) . . ?
C37 C38 C52 121.4(5) . 4_576 ?
C39 C38 C52 119.5(4) . 4_576 ?
C9 C8 C7 121.6(5) . . ?
C11 C10 C7 120.0(5) . . ?
C41 C42 C43 120.0(6) . . ?
C22 C23 C24 119.6(5) . . ?
C25 C20 C21 121.1(5) . . ?
C25 C20 O8 116.7(5) . . ?
C21 C20 O8 122.2(5) . . ?
C57 C58 C59 120.0(5) . . ?
C65 C61 C60 119.7(5) 4_566 . ?
C42 C41 C40 118.7(6) . . ?
C38 C37 C36 121.0(5) . . ?
C49 C50 C51 119.0(6) . . ?
C55 C56 C57 119.4(6) . . ?
C61 C65 C64 120.8(6) 4_565 . ?
C16 C15 C14 118.7(5) . . ?
C47 C48 C43 121.4(6) . . ?
O6 C26 O7 121.1(4) . . ?
O6 C26 C25 121.8(4) . . ?
O7 C26 C25 117.0(4) . . ?
O6 C26 La2 58.2(2) . . ?
O7 C26 La2 63.0(2) . . ?
C25 C26 La2 174.7(3) . . ?
N4 C51 C50 122.8(6) . . ?
C30 C31 C32 119.8(5) . . ?
C21 C22 C23 120.4(5) . . ?
C17 C16 C15 120.4(6) . . ?
C37 C36 C35 119.5(5) . . ?
C58 C57 C56 120.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 La2 O7 C26 122.5(3) . . . . ?
O7 La2 O7 C26 -159.4(3) 3_666 . . . ?
O4 La2 O7 C26 1.0(3) . . . . ?
O3 La2 O7 C26 -87.1(3) . . . . ?
O6 La2 O7 C26 1.7(3) . . . . ?
O5 La2 O7 C26 51.2(3) . . . . ?
N4 La2 O7 C26 -112.8(3) . . . . ?
N3 La2 O7 C26 132.2(3) . . . . ?
C52 La2 O7 C26 27.9(3) . . . . ?
La2 La2 O7 C26 -159.4(3) 3_666 . . . ?
O2 La2 O7 La2 -78.14(13) . . . 3_666 ?
O7 La2 O7 La2 0.0 3_666 . . 3_666 ?
O4 La2 O7 La2 160.36(11) . . . 3_666 ?
O3 La2 O7 La2 72.32(12) . . . 3_666 ?
O6 La2 O7 La2 161.04(19) . . . 3_666 ?
O5 La2 O7 La2 -149.40(12) . . . 3_666 ?
N4 La2 O7 La2 46.6(2) . . . 3_666 ?
N3 La2 O7 La2 -68.4(2) . . . 3_666 ?
C52 La2 O7 La2 -172.67(13) . . . 3_666 ?
C26 La2 O7 La2 159.4(3) . . . 3_666 ?
O12 La1 O10 C13 132.5(3) . . . . ?
O13 La1 O10 C13 -10.9(3) 3_565 . . . ?
O14 La1 O10 C13 -153.2(3) . . . . ?
O11 La1 O10 C13 -71.2(3) . . . . ?
O9 La1 O10 C13 8.0(2) . . . . ?
N1 La1 O10 C13 75.3(3) . . . . ?
N2 La1 O10 C13 133.8(3) . . . . ?
O13 La1 O10 C13 -122.9(3) . . . . ?
C53 La1 O10 C13 -142.6(3) . . . . ?
La1 La1 O10 C13 -77.5(3) 3_565 . . . ?
O7 La2 O2 C27 -53.5(4) 3_666 . . . ?
O4 La2 O2 C27 149.6(4) . . . . ?
O3 La2 O2 C27 -17.7(5) . . . . ?
O6 La2 O2 C27 63.0(4) . . . . ?
O5 La2 O2 C27 132.5(5) . . . . ?
O7 La2 O2 C27 21.5(4) . . . . ?
N4 La2 O2 C27 -121.1(4) . . . . ?
N3 La2 O2 C27 -152.5(5) . . . . ?
C52 La2 O2 C27 138.2(4) . . . . ?
C26 La2 O2 C27 42.6(4) . . . . ?
La2 La2 O2 C27 -14.9(4) 3_666 . . . ?
O12 La1 O14 C53 -56.9(3) . . . . ?
O13 La1 O14 C53 9.8(3) 3_565 . . . ?
O11 La1 O14 C53 78.7(3) . . . . ?
O9 La1 O14 C53 132.5(3) . . . . ?
O10 La1 O14 C53 153.4(3) . . . . ?
N1 La1 O14 C53 -115.7(3) . . . . ?
N2 La1 O14 C53 -132.4(3) . . . . ?
C13 La1 O14 C53 141.2(3) . . . . ?
O13 La1 O14 C53 8.0(3) . . . . ?
La1 La1 O14 C53 8.9(3) 3_565 . . . ?
O12 La1 O11 C62 -23.1(5) . . . 3_565 ?
O13 La1 O11 C62 35.8(4) 3_565 . . 3_565 ?
O14 La1 O11 C62 -96.3(4) . . . 3_565 ?
O9 La1 O11 C62 120.2(5) . . . 3_565 ?
O10 La1 O11 C62 173.7(5) . . . 3_565 ?
N1 La1 O11 C62 102.4(5) . . . 3_565 ?
N2 La1 O11 C62 -146.9(4) . . . 3_565 ?
C13 La1 O11 C62 147.2(5) . . . 3_565 ?
O13 La1 O11 C62 -49.5(4) . . . 3_565 ?
C53 La1 O11 C62 -73.4(4) . . . 3_565 ?
La1 La1 O11 C62 -10.3(4) 3_565 . . 3_565 ?
O12 La1 N1 C12 95.8(4) . . . . ?
O13 La1 N1 C12 18.9(4) 3_565 . . . ?
O14 La1 N1 C12 159.3(3) . . . . ?
O11 La1 N1 C12 -45.7(4) . . . . ?
O9 La1 N1 C12 -63.4(4) . . . . ?
O10 La1 N1 C12 -111.7(4) . . . . ?
N2 La1 N1 C12 177.7(4) . . . . ?
C13 La1 N1 C12 -86.7(4) . . . . ?
O13 La1 N1 C12 91.4(4) . . . . ?
C53 La1 N1 C12 128.1(4) . . . . ?
La1 La1 N1 C12 50.0(4) 3_565 . . . ?
O12 La1 N1 C6 -75.7(3) . . . . ?
O13 La1 N1 C6 -152.5(3) 3_565 . . . ?
O14 La1 N1 C6 -12.1(4) . . . . ?
O11 La1 N1 C6 142.8(3) . . . . ?
O9 La1 N1 C6 125.2(3) . . . . ?
O10 La1 N1 C6 76.8(3) . . . . ?
N2 La1 N1 C6 6.3(3) . . . . ?
C13 La1 N1 C6 101.9(3) . . . . ?
O13 La1 N1 C6 -80.1(4) . . . . ?
C53 La1 N1 C6 -43.4(4) . . . . ?
La1 La1 N1 C6 -121.5(3) 3_565 . . . ?
O12 La1 O9 C13 -146.2(3) . . . . ?
O13 La1 O9 C13 157.5(3) 3_565 . . . ?
O14 La1 O9 C13 19.2(3) . . . . ?
O11 La1 O9 C13 76.2(3) . . . . ?
O10 La1 O9 C13 -8.1(2) . . . . ?
N1 La1 O9 C13 -114.5(3) . . . . ?
N2 La1 O9 C13 -62.3(3) . . . . ?
O13 La1 O9 C13 91.8(3) . . . . ?
C53 La1 O9 C13 51.1(4) . . . . ?
La1 La1 O9 C13 129.7(2) 3_565 . . . ?
O13 La1 O12 C62 -21.3(5) 3_565 . . . ?
O14 La1 O12 C62 111.1(5) . . . . ?
O11 La1 O12 C62 38.7(6) . . . . ?
O9 La1 O12 C62 -79.2(5) . . . . ?
O10 La1 O12 C62 -173.6(4) . . . . ?
N1 La1 O12 C62 -111.3(5) . . . . ?
N2 La1 O12 C62 -174.8(5) . . . . ?
C13 La1 O12 C62 -117.7(5) . . . . ?
O13 La1 O12 C62 65.6(5) . . . . ?
C53 La1 O12 C62 91.0(5) . . . . ?
La1 La1 O12 C62 25.6(5) 3_565 . . . ?
O2 La2 N4 C51 150.1(3) . . . . ?
O7 La2 N4 C51 86.4(4) 3_666 . . . ?
O4 La2 N4 C51 -90.4(4) . . . . ?
O3 La2 N4 C51 17.4(3) . . . . ?
O6 La2 N4 C51 -35.7(4) . . . . ?
O5 La2 N4 C51 -121.2(3) . . . . ?
O7 La2 N4 C51 42.3(4) . . . . ?
N3 La2 N4 C51 -175.4(4) . . . . ?
C52 La2 N4 C51 -104.0(4) . . . . ?
C26 La2 N4 C51 -0.9(5) . . . . ?
La2 La2 N4 C51 69.2(4) 3_666 . . . ?
O2 La2 N4 C45 -32.9(4) . . . . ?
O7 La2 N4 C45 -96.6(3) 3_666 . . . ?
O4 La2 N4 C45 86.7(3) . . . . ?
O3 La2 N4 C45 -165.5(3) . . . . ?
O6 La2 N4 C45 141.4(3) . . . . ?
O5 La2 N4 C45 55.8(4) . . . . ?
O7 La2 N4 C45 -140.7(3) . . . . ?
N3 La2 N4 C45 1.6(3) . . . . ?
C52 La2 N4 C45 73.1(3) . . . . ?
C26 La2 N4 C45 176.1(3) . . . . ?
La2 La2 N4 C45 -113.7(3) 3_666 . . . ?
O2 La2 O5 C52 166.7(3) . . . . ?
O7 La2 O5 C52 154.9(3) 3_666 . . . ?
O4 La2 O5 C52 5.1(3) . . . . ?
O3 La2 O5 C52 -47.9(4) . . . . ?
O6 La2 O5 C52 -88.2(3) . . . . ?
O7 La2 O5 C52 -125.5(3) . . . . ?
N4 La2 O5 C52 44.2(3) . . . . ?
N3 La2 O5 C52 92.2(3) . . . . ?
C26 La2 O5 C52 -106.0(3) . . . . ?
La2 La2 O5 C52 -149.0(3) 3_666 . . . ?
O2 La2 O3 C27 -5.1(5) . . . 3_666 ?
O7 La2 O3 C27 32.3(5) 3_666 . . 3_666 ?
O4 La2 O3 C27 -174.5(5) . . . 3_666 ?
O6 La2 O3 C27 -96.4(5) . . . 3_666 ?
O5 La2 O3 C27 -135.9(4) . . . 3_666 ?
O7 La2 O3 C27 -45.0(5) . . . 3_666 ?
N4 La2 O3 C27 119.2(5) . . . 3_666 ?
N3 La2 O3 C27 103.4(5) . . . 3_666 ?
C52 La2 O3 C27 -157.4(4) . . . 3_666 ?
C26 La2 O3 C27 -71.8(5) . . . 3_666 ?
La2 La2 O3 C27 -8.0(4) 3_666 . . 3_666 ?
O12 La1 O13 C53 95.5(3) . . . . ?
O13 La1 O13 C53 173.8(3) 3_565 . . . ?
O14 La1 O13 C53 -7.6(3) . . . . ?
O11 La1 O13 C53 -104.9(3) . . . . ?
O9 La1 O13 C53 -120.6(3) . . . . ?
O10 La1 O13 C53 -51.5(3) . . . . ?
N1 La1 O13 C53 100.0(3) . . . . ?
N2 La1 O13 C53 32.7(3) . . . . ?
C13 La1 O13 C53 -82.7(3) . . . . ?
La1 La1 O13 C53 173.8(3) 3_565 . . . ?
O12 La1 O13 La1 -78.32(12) . . . 3_565 ?
O13 La1 O13 La1 0.0 3_565 . . 3_565 ?
O14 La1 O13 La1 178.59(18) . . . 3_565 ?
O11 La1 O13 La1 81.31(12) . . . 3_565 ?
O9 La1 O13 La1 65.57(18) . . . 3_565 ?
O10 La1 O13 La1 134.76(11) . . . 3_565 ?
N1 La1 O13 La1 -73.77(18) . . . 3_565 ?
N2 La1 O13 La1 -141.05(11) . . . 3_565 ?
C13 La1 O13 La1 103.48(16) . . . 3_565 ?
C53 La1 O13 La1 -173.8(3) . . . 3_565 ?
C51 N4 C45 C46 -2.1(7) . . . . ?
La2 N4 C45 C46 -179.2(3) . . . . ?
C51 N4 C45 C44 176.3(4) . . . . ?
La2 N4 C45 C44 -0.8(6) . . . . ?
La1 O9 C13 O10 15.5(5) . . . . ?
La1 O9 C13 C14 -164.4(3) . . . . ?
La1 O10 C13 O9 -14.9(4) . . . . ?
La1 O10 C13 C14 165.0(4) . . . . ?
O12 La1 C13 O9 67.3(4) . . . . ?
O13 La1 C13 O9 -23.1(3) 3_565 . . . ?
O14 La1 C13 O9 -165.7(3) . . . . ?
O11 La1 C13 O9 -94.4(3) . . . . ?
O10 La1 C13 O9 165.5(4) . . . . ?
N1 La1 C13 O9 61.3(3) . . . . ?
N2 La1 C13 O9 121.4(3) . . . . ?
O13 La1 C13 O9 -116.9(3) . . . . ?
C53 La1 C13 O9 -147.8(3) . . . . ?
La1 La1 C13 O9 -65.8(3) 3_565 . . . ?
O12 La1 C13 O10 -98.1(4) . . . . ?
O13 La1 C13 O10 171.4(2) 3_565 . . . ?
O14 La1 C13 O10 28.8(3) . . . . ?
O11 La1 C13 O10 100.1(3) . . . . ?
O9 La1 C13 O10 -165.5(4) . . . . ?
N1 La1 C13 O10 -104.2(3) . . . . ?
N2 La1 C13 O10 -44.1(3) . . . . ?
O13 La1 C13 O10 77.6(3) . . . . ?
C53 La1 C13 O10 46.7(3) . . . . ?
La1 La1 C13 O10 128.7(2) 3_565 . . . ?
O12 La1 C13 C14 151.2(13) . . . . ?
O13 La1 C13 C14 60.7(15) 3_565 . . . ?
O14 La1 C13 C14 -81.9(15) . . . . ?
O11 La1 C13 C14 -10.6(14) . . . . ?
O9 La1 C13 C14 83.8(15) . . . . ?
O10 La1 C13 C14 -110.7(15) . . . . ?
N1 La1 C13 C14 145.1(15) . . . . ?
N2 La1 C13 C14 -154.8(14) . . . . ?
O13 La1 C13 C14 -33.1(15) . . . . ?
C53 La1 C13 C14 -64.0(15) . . . . ?
La1 La1 C13 C14 18.0(15) 3_565 . . . ?
O2 La2 O6 C26 -58.1(3) . . . . ?
O7 La2 O6 C26 18.7(3) 3_666 . . . ?
O4 La2 O6 C26 177.8(3) . . . . ?
O3 La2 O6 C26 73.7(3) . . . . ?
O5 La2 O6 C26 -131.6(3) . . . . ?
O7 La2 O6 C26 -1.7(3) . . . . ?
N4 La2 O6 C26 126.7(3) . . . . ?
N3 La2 O6 C26 -130.9(3) . . . . ?
C52 La2 O6 C26 -157.9(3) . . . . ?
La2 La2 O6 C26 9.0(3) 3_666 . . . ?
La1 O12 C62 O11 -27.7(8) . . . 3_565 ?
La1 O12 C62 C63 151.3(4) . . . . ?
C64 C63 C62 O12 161.8(5) . . . . ?
C66 C63 C62 O12 -19.8(7) . . . . ?
C64 C63 C62 O11 -19.1(7) . . . 3_565 ?
C66 C63 C62 O11 159.3(5) . . . 3_565 ?
O2 La2 N3 C40 -30.4(4) . . . . ?
O7 La2 N3 C40 -102.1(4) 3_666 . . . ?
O4 La2 N3 C40 103.9(4) . . . . ?
O3 La2 N3 C40 -163.3(4) . . . . ?
O6 La2 N3 C40 51.4(5) . . . . ?
O5 La2 N3 C40 52.0(4) . . . . ?
O7 La2 N3 C40 -40.2(5) . . . . ?
N4 La2 N3 C40 179.0(4) . . . . ?
C52 La2 N3 C40 78.1(4) . . . . ?
C26 La2 N3 C40 6.3(6) . . . . ?
La2 La2 N3 C40 -79.1(4) 3_666 . . . ?
O2 La2 N3 C44 148.0(4) . . . . ?
O7 La2 N3 C44 76.4(3) 3_666 . . . ?
O4 La2 N3 C44 -77.6(3) . . . . ?
O3 La2 N3 C44 15.1(4) . . . . ?
O6 La2 N3 C44 -130.2(3) . . . . ?
O5 La2 N3 C44 -129.5(4) . . . . ?
O7 La2 N3 C44 138.3(3) . . . . ?
N4 La2 N3 C44 -2.5(3) . . . . ?
C52 La2 N3 C44 -103.4(4) . . . . ?
C26 La2 N3 C44 -175.3(3) . . . . ?
La2 La2 N3 C44 99.4(3) 3_666 . . . ?
O9 C13 C14 C19 20.5(6) . . . . ?
O10 C13 C14 C19 -159.4(4) . . . . ?
La1 C13 C14 C19 -55.8(16) . . . . ?
O9 C13 C14 C15 -155.7(5) . . . . ?
O10 C13 C14 C15 24.4(7) . . . . ?
La1 C13 C14 C15 128.0(13) . . . . ?
La1 O14 C53 O13 -16.1(5) . . . . ?
La1 O14 C53 C54 162.0(3) . . . . ?
La1 O13 C53 O14 118(3) 3_565 . . . ?
La1 O13 C53 O14 13.0(4) . . . . ?
La1 O13 C53 C54 -60(3) 3_565 . . . ?
La1 O13 C53 C54 -165.1(4) . . . . ?
La1 O13 C53 La1 105(3) 3_565 . . . ?
O12 La1 C53 O14 118.8(3) . . . . ?
O13 La1 C53 O14 -172.0(3) 3_565 . . . ?
O11 La1 C53 O14 -97.2(3) . . . . ?
O9 La1 C53 O14 -72.8(4) . . . . ?
O10 La1 C53 O14 -28.1(3) . . . . ?
N1 La1 C53 O14 86.5(3) . . . . ?
N2 La1 C53 O14 45.0(3) . . . . ?
C13 La1 C53 O14 -47.6(3) . . . . ?
O13 La1 C53 O14 -165.6(5) . . . . ?
La1 La1 C53 O14 -169.9(3) 3_565 . . . ?
O12 La1 C53 O13 -75.6(3) . . . . ?
O13 La1 C53 O13 -6.4(3) 3_565 . . . ?
O14 La1 C53 O13 165.6(5) . . . . ?
O11 La1 C53 O13 68.5(2) . . . . ?
O9 La1 C53 O13 92.8(3) . . . . ?
O10 La1 C53 O13 137.5(2) . . . . ?
N1 La1 C53 O13 -107.9(3) . . . . ?
N2 La1 C53 O13 -149.4(3) . . . . ?
C13 La1 C53 O13 118.0(3) . . . . ?
La1 La1 C53 O13 -4.2(2) 3_565 . . . ?
O12 La1 C53 C54 54.5(11) . . . . ?
O13 La1 C53 C54 123.7(11) 3_565 . . . ?
O14 La1 C53 C54 -64.2(10) . . . . ?
O11 La1 C53 C54 -161.4(11) . . . . ?
O9 La1 C53 C54 -137.1(10) . . . . ?
O10 La1 C53 C54 -92.4(11) . . . . ?
N1 La1 C53 C54 22.3(11) . . . . ?
N2 La1 C53 C54 -19.3(11) . . . . ?
C13 La1 C53 C54 -111.9(11) . . . . ?
O13 La1 C53 C54 130.1(12) . . . . ?
La1 La1 C53 C54 125.9(11) 3_565 . . . ?
O2 La2 O4 C52 -27.1(3) . . . . ?
O7 La2 O4 C52 -153.1(3) 3_666 . . . ?
O3 La2 O4 C52 143.5(3) . . . . ?
O6 La2 O4 C52 69.5(3) . . . . ?
O5 La2 O4 C52 -5.1(3) . . . . ?
O7 La2 O4 C52 70.0(3) . . . . ?
N4 La2 O4 C52 -146.2(3) . . . . ?
N3 La2 O4 C52 -82.9(3) . . . . ?
C26 La2 O4 C52 70.4(3) . . . . ?
La2 La2 O4 C52 104.6(3) 3_666 . . . ?
La2 O2 C27 O3 26.2(7) . . . 3_666 ?
La2 O2 C27 C28 -151.4(3) . . . . ?
N4 C45 C46 C49 2.3(7) . . . . ?
C44 C45 C46 C49 -176.1(5) . . . . ?
N4 C45 C46 C47 179.4(5) . . . . ?
C44 C45 C46 C47 1.0(7) . . . . ?
C12 N1 C6 C7 0.7(7) . . . . ?
La1 N1 C6 C7 172.3(3) . . . . ?
C12 N1 C6 C5 -178.5(4) . . . . ?
La1 N1 C6 C5 -6.8(5) . . . . ?
N2 C5 C6 N1 1.3(6) . . . . ?
C4 C5 C6 N1 -178.8(4) . . . . ?
N2 C5 C6 C7 -177.9(4) . . . . ?
C4 C5 C6 C7 2.0(7) . . . . ?
O3 C27 C28 C29 -71.1(6) 3_666 . . . ?
O2 C27 C28 C29 106.7(5) . . . . ?
O3 C27 C28 C33 109.2(5) 3_666 . . . ?
O2 C27 C28 C33 -73.0(6) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C2 C3 C4 C9 179.4(5) . . . . ?
N2 C5 C4 C3 -1.7(7) . . . . ?
C6 C5 C4 C3 178.4(4) . . . . ?
N2 C5 C4 C9 -180.0(4) . . . . ?
C6 C5 C4 C9 0.1(7) . . . . ?
C58 C59 C54 C55 -1.9(8) . . . . ?
O15 C59 C54 C55 -176.4(5) . . . . ?
C58 C59 C54 C53 -179.2(5) . . . . ?
O15 C59 C54 C53 6.3(7) . . . . ?
O14 C53 C54 C55 -155.9(5) . . . . ?
O13 C53 C54 C55 22.3(7) . . . . ?
La1 C53 C54 C55 -102.0(11) . . . . ?
O14 C53 C54 C59 21.3(7) . . . . ?
O13 C53 C54 C59 -160.5(5) . . . . ?
La1 C53 C54 C59 75.3(12) . . . . ?
C15 C14 C19 C18 -0.3(8) . . . . ?
C13 C14 C19 C18 -176.5(5) . . . . ?
C33 O1 C34 C35 -18.6(8) . . . . ?
C33 O1 C34 C39 164.6(4) . . . . ?
C38 C39 C34 C35 -1.3(8) . . . . ?
C38 C39 C34 O1 175.7(4) . . . . ?
N1 C6 C7 C10 -1.5(7) . . . . ?
C5 C6 C7 C10 177.7(4) . . . . ?
N1 C6 C7 C8 177.8(5) . . . . ?
C5 C6 C7 C8 -3.1(7) . . . . ?
C58 C59 O15 C60 38.8(8) . . . . ?
C54 C59 O15 C60 -146.8(5) . . . . ?
C66 C60 O15 C59 -143.2(5) 4_566 . . . ?
C61 C60 O15 C59 40.6(8) . . . . ?
C59 C54 C55 C56 0.3(9) . . . . ?
C53 C54 C55 C56 177.7(5) . . . . ?
C66 C63 C64 C65 0.7(9) . . . . ?
C62 C63 C64 C65 179.0(5) . . . . ?
C6 N1 C12 C11 0.9(8) . . . . ?
La1 N1 C12 C11 -170.9(4) . . . . ?
C23 C24 C25 C20 -1.1(7) . . . . ?
C23 C24 C25 C26 178.9(5) . . . . ?
C4 C3 C2 C1 0.0(8) . . . . ?
N2 C1 C2 C3 -0.7(8) . . . . ?
La2 O5 C52 O4 -9.3(5) . . . . ?
La2 O5 C52 C38 169.4(4) . . . 4_575 ?
La2 O4 C52 O5 9.7(5) . . . . ?
La2 O4 C52 C38 -169.0(4) . . . 4_575 ?
O2 La2 C52 O5 -13.2(3) . . . . ?
O7 La2 C52 O5 -81.5(7) 3_666 . . . ?
O4 La2 C52 O5 -170.8(5) . . . . ?
O3 La2 C52 O5 146.4(3) . . . . ?
O6 La2 C52 O5 84.0(3) . . . . ?
O7 La2 C52 O5 63.5(3) . . . . ?
N4 La2 C52 O5 -139.2(3) . . . . ?
N3 La2 C52 O5 -80.2(3) . . . . ?
C26 La2 C52 O5 75.1(3) . . . . ?
La2 La2 C52 O5 54.4(4) 3_666 . . . ?
O2 La2 C52 O4 157.6(3) . . . . ?
O7 La2 C52 O4 89.3(7) 3_666 . . . ?
O3 La2 C52 O4 -42.8(3) . . . . ?
O6 La2 C52 O4 -105.2(3) . . . . ?
O5 La2 C52 O4 170.8(5) . . . . ?
O7 La2 C52 O4 -125.7(3) . . . . ?
N4 La2 C52 O4 31.6(3) . . . . ?
N3 La2 C52 O4 90.6(3) . . . . ?
C26 La2 C52 O4 -114.1(3) . . . . ?
La2 La2 C52 O4 -134.8(3) 3_666 . . . ?
O2 La2 C52 C38 -125(2) . . . 4_575 ?
O7 La2 C52 C38 166.9(18) 3_666 . . 4_575 ?
O4 La2 C52 C38 78(2) . . . 4_575 ?
O3 La2 C52 C38 35(2) . . . 4_575 ?
O6 La2 C52 C38 -28(2) . . . 4_575 ?
O5 La2 C52 C38 -112(2) . . . 4_575 ?
O7 La2 C52 C38 -48(2) . . . 4_575 ?
N4 La2 C52 C38 109(2) . . . 4_575 ?
N3 La2 C52 C38 168(2) . . . 4_575 ?
C26 La2 C52 C38 -36(2) . . . 4_575 ?
La2 La2 C52 C38 -57(2) 3_666 . . 4_575 ?
C64 C63 C66 C60 1.3(8) . . . 4_565 ?
C62 C63 C66 C60 -177.1(5) . . . 4_565 ?
O1 C34 C35 C36 -177.2(5) . . . . ?
C39 C34 C35 C36 -0.6(9) . . . . ?
C14 C19 C18 C17 1.2(8) . . . . ?
C14 C19 C18 O8 -176.5(5) . . . . ?
C20 O8 C18 C19 -134.5(5) . . . . ?
C20 O8 C18 C17 47.8(8) . . . . ?
C29 C28 C33 C32 4.6(8) . . . . ?
C27 C28 C33 C32 -175.6(5) . . . . ?
C29 C28 C33 O1 178.4(4) . . . . ?
C27 C28 C33 O1 -1.8(7) . . . . ?
C34 O1 C33 C32 -38.3(8) . . . . ?
C34 O1 C33 C28 148.0(5) . . . . ?
C33 C28 C29 C30 -1.4(8) . . . . ?
C27 C28 C29 C30 178.9(5) . . . . ?
C44 N3 C40 C41 -1.1(8) . . . . ?
La2 N3 C40 C41 177.4(4) . . . . ?
C19 C18 C17 C16 -0.8(9) . . . . ?
O8 C18 C17 C16 176.8(6) . . . . ?
C28 C29 C30 C31 -1.5(9) . . . . ?
C40 N3 C44 C43 0.0(7) . . . . ?
La2 N3 C44 C43 -178.5(4) . . . . ?
C40 N3 C44 C45 -178.2(5) . . . . ?
La2 N3 C44 C45 3.3(6) . . . . ?
C42 C43 C44 N3 1.6(8) . . . . ?
C48 C43 C44 N3 -178.3(5) . . . . ?
C42 C43 C44 C45 179.8(5) . . . . ?
C48 C43 C44 C45 -0.1(7) . . . . ?
N4 C45 C44 N3 -1.6(7) . . . . ?
C46 C45 C44 N3 176.8(4) . . . . ?
N4 C45 C44 C43 -179.9(4) . . . . ?
C46 C45 C44 C43 -1.4(7) . . . . ?
N1 C12 C11 C10 -1.7(9) . . . . ?
C28 C33 C32 C31 -5.0(9) . . . . ?
O1 C33 C32 C31 -178.3(5) . . . . ?
C3 C4 C9 C8 -179.4(5) . . . . ?
C5 C4 C9 C8 -1.2(8) . . . . ?
C45 C46 C49 C50 -0.4(8) . . . . ?
C47 C46 C49 C50 -177.4(5) . . . . ?
C2 C1 N2 C5 0.2(7) . . . . ?
C2 C1 N2 La1 176.4(4) . . . . ?
C4 C5 N2 C1 1.0(6) . . . . ?
C6 C5 N2 C1 -179.1(4) . . . . ?
C4 C5 N2 La1 -175.2(3) . . . . ?
C6 C5 N2 La1 4.6(5) . . . . ?
O12 La1 N2 C1 -103.9(4) . . . . ?
O13 La1 N2 C1 -146.9(3) 3_565 . . . ?
O14 La1 N2 C1 -15.8(3) . . . . ?
O11 La1 N2 C1 37.3(4) . . . . ?
O9 La1 N2 C1 117.7(3) . . . . ?
O10 La1 N2 C1 76.7(3) . . . . ?
N1 La1 N2 C1 178.5(4) . . . . ?
C13 La1 N2 C1 95.1(4) . . . . ?
O13 La1 N2 C1 -45.3(4) . . . . ?
C53 La1 N2 C1 -32.5(4) . . . . ?
La1 La1 N2 C1 -77.4(4) 3_565 . . . ?
O12 La1 N2 C5 72.1(3) . . . . ?
O13 La1 N2 C5 29.2(4) 3_565 . . . ?
O14 La1 N2 C5 160.3(3) . . . . ?
O11 La1 N2 C5 -146.6(3) . . . . ?
O9 La1 N2 C5 -66.2(3) . . . . ?
O10 La1 N2 C5 -107.2(3) . . . . ?
N1 La1 N2 C5 -5.4(3) . . . . ?
C13 La1 N2 C5 -88.8(3) . . . . ?
O13 La1 N2 C5 130.8(3) . . . . ?
C53 La1 N2 C5 143.6(3) . . . . ?
La1 La1 N2 C5 98.7(3) 3_565 . . . ?
C49 C46 C47 C48 178.0(6) . . . . ?
C45 C46 C47 C48 1.0(8) . . . . ?
C34 C39 C38 C37 2.1(8) . . . . ?
C34 C39 C38 C52 -174.7(5) . . . 4_576 ?
C4 C9 C8 C7 0.1(9) . . . . ?
C10 C7 C8 C9 -178.7(6) . . . . ?
C6 C7 C8 C9 2.1(8) . . . . ?
C12 C11 C10 C7 0.8(8) . . . . ?
C6 C7 C10 C11 0.7(8) . . . . ?
C8 C7 C10 C11 -178.5(5) . . . . ?
C44 C43 C42 C41 -2.2(9) . . . . ?
C48 C43 C42 C41 177.7(6) . . . . ?
C25 C24 C23 C22 -0.7(8) . . . . ?
C24 C25 C20 C21 1.1(8) . . . . ?
C26 C25 C20 C21 -178.9(5) . . . . ?
C24 C25 C20 O8 -175.6(5) . . . . ?
C26 C25 C20 O8 4.4(7) . . . . ?
C22 C21 C20 C25 0.8(9) . . . . ?
C22 C21 C20 O8 177.3(5) . . . . ?
C18 O8 C20 C25 -145.4(5) . . . . ?
C18 O8 C20 C21 38.0(8) . . . . ?
O15 C59 C58 C57 176.7(6) . . . . ?
C54 C59 C58 C57 2.5(9) . . . . ?
C66 C60 C61 C65 -0.6(9) 4_566 . . 4_566 ?
O15 C60 C61 C65 175.5(6) . . . 4_566 ?
C43 C42 C41 C40 1.2(9) . . . . ?
N3 C40 C41 C42 0.5(9) . . . . ?
C39 C38 C37 C36 -1.1(8) . . . . ?
C52 C38 C37 C36 175.7(5) 4_576 . . . ?
C46 C49 C50 C51 -1.5(8) . . . . ?
C54 C55 C56 C57 0.9(10) . . . . ?
C63 C64 C65 C61 -2.0(10) . . . 4_565 ?
C19 C14 C15 C16 -1.2(8) . . . . ?
C13 C14 C15 C16 175.0(5) . . . . ?
C46 C47 C48 C43 -2.7(9) . . . . ?
C42 C43 C48 C47 -177.7(6) . . . . ?
C44 C43 C48 C47 2.2(9) . . . . ?
La2 O6 C26 O7 3.2(5) . . . . ?
La2 O6 C26 C25 -173.8(4) . . . . ?
La2 O7 C26 O6 -139.2(5) 3_666 . . . ?
La2 O7 C26 O6 -3.0(5) . . . . ?
La2 O7 C26 C25 37.9(8) 3_666 . . . ?
La2 O7 C26 C25 174.1(4) . . . . ?
La2 O7 C26 La2 -136.2(6) 3_666 . . . ?
C20 C25 C26 O6 -75.0(7) . . . . ?
C24 C25 C26 O6 105.0(6) . . . . ?
C20 C25 C26 O7 107.9(5) . . . . ?
C24 C25 C26 O7 -72.1(6) . . . . ?
C20 C25 C26 La2 -164(3) . . . . ?
C24 C25 C26 La2 16(4) . . . . ?
O2 La2 C26 O6 123.2(3) . . . . ?
O7 La2 C26 O6 -163.5(3) 3_666 . . . ?
O4 La2 C26 O6 -2.3(3) . . . . ?
O3 La2 C26 O6 -99.2(3) . . . . ?
O5 La2 C26 O6 45.6(3) . . . . ?
O7 La2 C26 O6 176.9(5) . . . . ?
N4 La2 C26 O6 -80.4(4) . . . . ?
N3 La2 C26 O6 88.5(4) . . . . ?
C52 La2 C26 O6 21.3(3) . . . . ?
La2 La2 C26 O6 -169.6(3) 3_666 . . . ?
O2 La2 C26 O7 -53.8(3) . . . . ?
O7 La2 C26 O7 19.6(3) 3_666 . . . ?
O4 La2 C26 O7 -179.2(2) . . . . ?
O3 La2 C26 O7 83.8(3) . . . . ?
O6 La2 C26 O7 -176.9(5) . . . . ?
O5 La2 C26 O7 -131.4(3) . . . . ?
N4 La2 C26 O7 102.7(3) . . . . ?
N3 La2 C26 O7 -88.4(4) . . . . ?
C52 La2 C26 O7 -155.6(3) . . . . ?
La2 La2 C26 O7 13.5(2) 3_666 . . . ?
O2 La2 C26 C25 -144(4) . . . . ?
O7 La2 C26 C25 -71(4) 3_666 . . . ?
O4 La2 C26 C25 90(4) . . . . ?
O3 La2 C26 C25 -7(4) . . . . ?
O6 La2 C26 C25 92(4) . . . . ?
O5 La2 C26 C25 138(4) . . . . ?
O7 La2 C26 C25 -91(4) . . . . ?
N4 La2 C26 C25 12(4) . . . . ?
N3 La2 C26 C25 -179(100) . . . . ?
C52 La2 C26 C25 114(4) . . . . ?
La2 La2 C26 C25 -77(4) 3_666 . . . ?
C45 N4 C51 C50 0.1(7) . . . . ?
La2 N4 C51 C50 177.2(4) . . . . ?
C49 C50 C51 N4 1.7(8) . . . . ?
C29 C30 C31 C32 1.3(10) . . . . ?
C33 C32 C31 C30 1.9(10) . . . . ?
C20 C21 C22 C23 -2.7(9) . . . . ?
C24 C23 C22 C21 2.7(9) . . . . ?
C18 C17 C16 C15 -0.7(10) . . . . ?
C14 C15 C16 C17 1.6(9) . . . . ?
C38 C37 C36 C35 -0.7(9) . . . . ?
C34 C35 C36 C37 1.5(9) . . . . ?
C59 C58 C57 C56 -1.3(10) . . . . ?
C55 C56 C57 C58 -0.4(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_160423e
_database_code_depnum_ccdc_archive 'CCDC 1846838'
_audit_update_record             
;
2018-06-02 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H40 Eu2 N4 O15'
_chemical_formula_weight         1432.94

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   ?

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

_cell_length_a                   13.0373(12)
_cell_length_b                   22.5614(19)
_cell_length_c                   19.4320(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9490(10)
_cell_angle_gamma                90.00
_cell_volume                     5714.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2840
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_T_max  0.8405
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            28935
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.02
_reflns_number_total             10068
_reflns_number_gt                6139
_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)+(0.0001P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10068
_refine_ls_number_parameters     784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0543
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.869
_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
Eu1 Eu 0.49092(2) 0.561477(12) 0.579000(14) 0.03486(9) Uani 1 1 d . . .
Eu2 Eu 0.13117(2) 0.957426(12) 0.505197(15) 0.03633(9) Uani 1 1 d . . .
N1 N 0.3349(4) 0.59072(19) 0.6579(2) 0.0384(12) Uani 1 1 d . . .
N2 N 0.4430(4) 0.6708(2) 0.5839(2) 0.0443(13) Uani 1 1 d . . .
N3 N 0.3200(4) 0.9420(2) 0.4771(3) 0.0422(13) Uani 1 1 d . . .
N4 N 0.2640(4) 0.9552(2) 0.6096(2) 0.0419(13) Uani 1 1 d . . .
O1 O 0.3317(3) 0.5622(2) 0.5193(2) 0.0716(14) Uani 1 1 d . . .
O2 O 0.3687(3) 0.50140(18) 0.4350(3) 0.0807(16) Uani 1 1 d . . .
O3 O 0.1551(3) 0.85072(15) 0.5208(2) 0.0442(11) Uani 1 1 d . . .
O4 O 0.1398(3) 0.88222(16) 0.41440(19) 0.0483(12) Uani 1 1 d . . .
O5 O 0.1536(3) 0.62665(17) 0.48901(19) 0.0522(12) Uani 1 1 d . . .
O6 O 0.6470(3) 0.62147(15) 0.60481(19) 0.0436(11) Uani 1 1 d . . .
O7 O 0.5611(3) 0.58249(17) 0.69133(18) 0.0501(11) Uani 1 1 d . . .
O8 O 0.0444(3) 1.06201(16) 0.52285(18) 0.0436(10) Uani 1 1 d . . .
O9 O 0.2115(3) 1.05566(16) 0.5243(2) 0.0515(11) Uani 1 1 d . . .
O10 O 0.2735(3) 1.15818(17) 0.5975(2) 0.0521(12) Uani 1 1 d . . .
O11 O 0.4378(3) 0.46911(16) 0.62288(19) 0.0474(11) Uani 1 1 d . . .
O12 O 0.4602(3) 0.41150(18) 0.5314(2) 0.0630(13) Uani 1 1 d . . .
O13 O 0.1163(3) 1.00969(15) 0.39802(18) 0.0456(11) Uani 1 1 d . . .
O14 O -0.0394(3) 1.05272(17) 0.39239(18) 0.0450(11) Uani 1 1 d . . .
O15 O 0.3112(3) 1.09656(17) 0.2077(2) 0.0641(14) Uani 1 1 d . . .
C1 C 0.3072(5) 0.5312(3) 0.4691(4) 0.0486(18) Uani 1 1 d . . .
C2 C 0.1960(5) 0.5284(3) 0.4472(3) 0.0437(16) Uani 1 1 d . . .
C3 C 0.1262(5) 0.5735(3) 0.4569(3) 0.0432(16) Uani 1 1 d . . .
C4 C 0.0251(5) 0.5677(3) 0.4360(3) 0.068(2) Uani 1 1 d . . .
H4 H -0.0206 0.5988 0.4424 0.081 Uiso 1 1 calc R . .
C5 C -0.0078(6) 0.5166(4) 0.4061(4) 0.085(3) Uani 1 1 d . . .
H5 H -0.0765 0.5126 0.3933 0.102 Uiso 1 1 calc R . .
C6 C 0.0578(7) 0.4718(3) 0.3948(4) 0.087(3) Uani 1 1 d . . .
H6 H 0.0346 0.4375 0.3731 0.104 Uiso 1 1 calc R . .
C7 C 0.1608(6) 0.4765(3) 0.4153(3) 0.062(2) Uani 1 1 d . . .
H7 H 0.2057 0.4452 0.4078 0.074 Uiso 1 1 calc R . .
C8 C 0.1541(4) 0.8410(3) 0.4561(3) 0.0419(16) Uani 1 1 d . . .
C9 C 0.1711(4) 0.7793(2) 0.4306(3) 0.0392(15) Uani 1 1 d . . .
C10 C 0.1561(4) 0.7299(2) 0.4711(3) 0.0416(16) Uani 1 1 d . . .
H10 H 0.1353 0.7346 0.5163 0.050 Uiso 1 1 calc R . .
C11 C 0.1715(4) 0.6740(3) 0.4457(3) 0.0397(16) Uani 1 1 d . . .
C12 C 0.2050(5) 0.6666(3) 0.3793(3) 0.0488(17) Uani 1 1 d . . .
H12 H 0.2166 0.6288 0.3620 0.059 Uiso 1 1 calc R . .
C13 C 0.2210(5) 0.7150(3) 0.3392(3) 0.061(2) Uani 1 1 d . . .
H13 H 0.2435 0.7102 0.2943 0.073 Uiso 1 1 calc R . .
C14 C 0.2041(5) 0.7712(3) 0.3645(3) 0.0542(19) Uani 1 1 d . . .
H14 H 0.2151 0.8039 0.3365 0.065 Uiso 1 1 calc R . .
C15 C 0.6360(5) 0.6125(2) 0.6686(3) 0.0418(16) Uani 1 1 d . . .
C16 C 0.2889(4) 1.1380(2) 0.7812(3) 0.0374(15) Uani 1 1 d . . .
C17 C 0.3079(4) 1.1347(2) 0.7119(3) 0.0371(15) Uani 1 1 d . . .
H17 H 0.3655 1.1145 0.6969 0.045 Uiso 1 1 calc R . .
C18 C 0.2427(5) 1.1609(2) 0.6644(3) 0.0401(16) Uani 1 1 d . . .
C19 C 0.1563(5) 1.1891(3) 0.6857(3) 0.0538(19) Uani 1 1 d . . .
H19 H 0.1116 1.2064 0.6537 0.065 Uiso 1 1 calc R . .
C20 C 0.1355(5) 1.1919(3) 0.7550(3) 0.077(2) Uani 1 1 d . . .
H20 H 0.0758 1.2103 0.7697 0.092 Uiso 1 1 calc R . .
C21 C 0.2034(5) 1.1674(3) 0.8030(3) 0.063(2) Uani 1 1 d . . .
H21 H 0.1909 1.1710 0.8498 0.076 Uiso 1 1 calc R . .
C22 C 0.1325(5) 1.0860(2) 0.5211(3) 0.0356(15) Uani 1 1 d . . .
C23 C 0.1395(4) 1.1530(2) 0.5112(3) 0.0243(12) Uani 1 1 d . . .
C24 C 0.2122(5) 1.1852(3) 0.5475(3) 0.0419(16) Uani 1 1 d . . .
C25 C 0.2266(5) 1.2446(3) 0.5349(3) 0.0570(19) Uani 1 1 d . . .
H25 H 0.2763 1.2656 0.5596 0.068 Uiso 1 1 calc R . .
C26 C 0.1685(6) 1.2724(3) 0.4864(3) 0.063(2) Uani 1 1 d . . .
H26 H 0.1778 1.3126 0.4778 0.076 Uiso 1 1 calc R . .
C27 C 0.0962(5) 1.2409(3) 0.4503(3) 0.058(2) Uani 1 1 d . . .
H27 H 0.0561 1.2600 0.4171 0.070 Uiso 1 1 calc R . .
C28 C 0.0815(5) 1.1811(2) 0.4622(3) 0.0449(17) Uani 1 1 d . . .
H28 H 0.0322 1.1603 0.4370 0.054 Uiso 1 1 calc R . .
C29 C 0.4458(4) 0.4194(3) 0.5945(3) 0.0409(16) Uani 1 1 d . . .
C30 C 0.4429(5) 0.3650(2) 0.6390(3) 0.0376(15) Uani 1 1 d . . .
C31 C 0.3767(5) 0.3574(3) 0.6936(3) 0.0427(16) Uani 1 1 d . . .
C32 C 0.3781(5) 0.3077(3) 0.7336(3) 0.060(2) Uani 1 1 d . . .
H32 H 0.3315 0.3034 0.7690 0.072 Uiso 1 1 calc R . .
C33 C 0.4489(6) 0.2639(3) 0.7212(4) 0.080(3) Uani 1 1 d . . .
H33 H 0.4530 0.2311 0.7500 0.096 Uiso 1 1 calc R . .
C34 C 0.5143(6) 0.2687(3) 0.6658(5) 0.084(3) Uani 1 1 d . . .
H34 H 0.5595 0.2382 0.6557 0.101 Uiso 1 1 calc R . .
C35 C 0.5114(5) 0.3191(3) 0.6259(4) 0.064(2) Uani 1 1 d . . .
H35 H 0.5562 0.3226 0.5893 0.077 Uiso 1 1 calc R . .
C36 C 0.0514(5) 1.0449(2) 0.3713(3) 0.0369(15) Uani 1 1 d . . .
C37 C 0.0827(4) 1.0812(2) 0.3107(3) 0.0333(14) Uani 1 1 d . . .
C38 C 0.1829(5) 1.0766(2) 0.2878(3) 0.0387(15) Uani 1 1 d . . .
H38 H 0.2293 1.0518 0.3105 0.046 Uiso 1 1 calc R . .
C39 C 0.2130(5) 1.1087(2) 0.2317(3) 0.0427(16) Uani 1 1 d . . .
C40 C 0.1465(5) 1.1464(3) 0.1985(3) 0.0522(18) Uani 1 1 d . . .
H40 H 0.1676 1.1684 0.1609 0.063 Uiso 1 1 calc R . .
C41 C 0.0485(5) 1.1510(3) 0.2217(3) 0.0532(18) Uani 1 1 d . . .
H41 H 0.0028 1.1764 0.1991 0.064 Uiso 1 1 calc R . .
C42 C 0.0156(5) 1.1190(2) 0.2777(3) 0.0416(16) Uani 1 1 d . . .
H42 H -0.0512 1.1231 0.2929 0.050 Uiso 1 1 calc R . .
C43 C 0.2815(5) 0.5524(3) 0.6941(3) 0.0538(18) Uani 1 1 d . . .
H43 H 0.3063 0.5139 0.6981 0.065 Uiso 1 1 calc R . .
C44 C 0.1907(5) 0.5663(3) 0.7266(3) 0.065(2) Uani 1 1 d . . .
H44 H 0.1558 0.5376 0.7515 0.078 Uiso 1 1 calc R . .
C45 C 0.1537(5) 0.6221(3) 0.7215(3) 0.0596(19) Uani 1 1 d . . .
H45 H 0.0928 0.6321 0.7429 0.072 Uiso 1 1 calc R . .
C46 C 0.2071(5) 0.6652(3) 0.6839(3) 0.0425(16) Uani 1 1 d . . .
C47 C 0.2970(5) 0.6470(2) 0.6525(3) 0.0370(15) Uani 1 1 d . . .
C48 C 0.3552(5) 0.6893(2) 0.6141(3) 0.0393(16) Uani 1 1 d . . .
C49 C 0.3193(5) 0.7478(3) 0.6098(3) 0.0465(17) Uani 1 1 d . . .
C50 C 0.3778(6) 0.7882(3) 0.5720(3) 0.062(2) Uani 1 1 d . . .
H50 H 0.3557 0.8272 0.5671 0.075 Uiso 1 1 calc R . .
C51 C 0.4660(6) 0.7705(3) 0.5429(3) 0.071(2) Uani 1 1 d . . .
H51 H 0.5061 0.7975 0.5191 0.085 Uiso 1 1 calc R . .
C52 C 0.4967(5) 0.7107(3) 0.5490(3) 0.0578(19) Uani 1 1 d . . .
H52 H 0.5567 0.6987 0.5279 0.069 Uiso 1 1 calc R . .
C53 C 0.1726(5) 0.7245(3) 0.6772(3) 0.0545(19) Uani 1 1 d . . .
H53 H 0.1115 0.7359 0.6973 0.065 Uiso 1 1 calc R . .
C54 C 0.2274(5) 0.7643(3) 0.6421(3) 0.058(2) Uani 1 1 d . . .
H54 H 0.2045 0.8033 0.6389 0.070 Uiso 1 1 calc R . .
C55 C 0.3489(5) 0.9357(3) 0.4115(4) 0.0547(18) Uani 1 1 d . . .
H55 H 0.2991 0.9395 0.3770 0.066 Uiso 1 1 calc R . .
C56 C 0.4489(6) 0.9237(3) 0.3924(4) 0.064(2) Uani 1 1 d . . .
H56 H 0.4653 0.9193 0.3463 0.077 Uiso 1 1 calc R . .
C57 C 0.5213(5) 0.9187(3) 0.4419(4) 0.063(2) Uani 1 1 d . . .
H57 H 0.5888 0.9109 0.4298 0.075 Uiso 1 1 calc R . .
C58 C 0.4969(5) 0.9251(2) 0.5111(4) 0.0480(18) Uani 1 1 d . . .
C59 C 0.3939(5) 0.9368(2) 0.5254(3) 0.0396(15) Uani 1 1 d . . .
C60 C 0.3638(5) 0.9445(2) 0.5960(3) 0.0400(15) Uani 1 1 d . . .
C61 C 0.4401(5) 0.9402(3) 0.6480(4) 0.0499(17) Uani 1 1 d . . .
C62 C 0.4089(6) 0.9512(3) 0.7154(4) 0.064(2) Uani 1 1 d . . .
H62 H 0.4569 0.9493 0.7513 0.077 Uiso 1 1 calc R . .
C63 C 0.3100(6) 0.9645(3) 0.7292(3) 0.064(2) Uani 1 1 d . . .
H63 H 0.2900 0.9727 0.7739 0.077 Uiso 1 1 calc R . .
C64 C 0.2395(5) 0.9657(2) 0.6751(3) 0.0514(17) Uani 1 1 d . . .
H64 H 0.1715 0.9743 0.6848 0.062 Uiso 1 1 calc R . .
C65 C 0.5702(5) 0.9197(3) 0.5652(5) 0.068(2) Uani 1 1 d . . .
H65 H 0.6381 0.9109 0.5552 0.082 Uiso 1 1 calc R . .
C66 C 0.5424(5) 0.9271(3) 0.6306(4) 0.069(2) Uani 1 1 d . . .
H66 H 0.5916 0.9236 0.6656 0.083 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 O12 2.330(4) 3_666 ?
Eu1 O2 2.335(4) 3_666 ?
Eu1 O11 2.360(4) . ?
Eu1 O1 2.362(4) . ?
Eu1 O7 2.400(3) . ?
Eu1 O6 2.488(4) . ?
Eu1 N2 2.547(5) . ?
Eu1 N1 2.650(5) . ?
Eu1 Eu1 4.1475(6) 3_666 ?
Eu2 O14 2.350(4) 3_576 ?
Eu2 O8 2.385(4) 3_576 ?
Eu2 O13 2.398(3) . ?
Eu2 O3 2.446(3) . ?
Eu2 O4 2.452(4) . ?
Eu2 O9 2.476(4) . ?
Eu2 N3 2.555(5) . ?
Eu2 O8 2.642(4) . ?
Eu2 N4 2.647(4) . ?
Eu2 Eu2 3.9250(6) 3_576 ?
N1 C43 1.320(6) . ?
N1 C47 1.366(6) . ?
N2 C52 1.332(7) . ?
N2 C48 1.361(7) . ?
N3 C59 1.339(6) . ?
N3 C55 1.342(7) . ?
N4 C64 1.338(6) . ?
N4 C60 1.353(7) . ?
O1 C1 1.236(7) . ?
O2 C1 1.247(7) . ?
O2 Eu1 2.335(4) 3_666 ?
O3 C8 1.275(6) . ?
O4 C8 1.246(6) . ?
O5 C11 1.381(6) . ?
O5 C3 1.395(6) . ?
O6 C15 1.267(6) . ?
O7 C15 1.274(6) . ?
O8 C22 1.271(6) . ?
O8 Eu2 2.385(4) 3_576 ?
O9 C22 1.237(6) . ?
O10 C18 1.369(6) . ?
O10 C24 1.390(6) . ?
O11 C29 1.255(6) . ?
O12 C29 1.256(6) . ?
O12 Eu1 2.330(4) 3_666 ?
O13 C36 1.266(6) . ?
O14 C36 1.271(6) . ?
O14 Eu2 2.350(4) 3_576 ?
O15 C31 1.375(6) 4_575 ?
O15 C39 1.398(7) . ?
C1 C2 1.506(8) . ?
C2 C3 1.379(7) . ?
C2 C7 1.400(7) . ?
C3 C4 1.380(8) . ?
C4 C5 1.356(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.346(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.494(7) . ?
C9 C14 1.374(7) . ?
C9 C10 1.381(7) . ?
C10 C11 1.371(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(7) . ?
C12 C13 1.359(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.486(7) 2_646 ?
C16 C21 1.371(7) . ?
C16 C17 1.374(7) . ?
C16 C15 1.486(7) 2_656 ?
C17 C18 1.377(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(7) . ?
C19 C20 1.380(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.527(7) . ?
C23 C28 1.362(6) . ?
C23 C24 1.379(7) . ?
C24 C25 1.374(7) . ?
C25 C26 1.353(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.501(7) . ?
C30 C31 1.389(7) . ?
C30 C35 1.394(7) . ?
C31 C32 1.364(7) . ?
C31 O15 1.375(6) 4_576 ?
C32 C33 1.375(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.497(7) . ?
C37 C42 1.373(7) . ?
C37 C38 1.390(7) . ?
C38 C39 1.371(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(7) . ?
C40 C41 1.366(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.387(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.352(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.407(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.393(7) . ?
C46 C53 1.416(7) . ?
C47 C48 1.435(7) . ?
C48 C49 1.402(7) . ?
C49 C50 1.404(8) . ?
C49 C54 1.412(8) . ?
C50 C51 1.351(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.412(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.342(8) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.388(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.341(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.395(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.402(7) . ?
C58 C65 1.413(8) . ?
C59 C60 1.444(7) . ?
C60 C61 1.409(7) . ?
C61 C62 1.399(8) . ?
C61 C66 1.412(8) . ?
C62 C63 1.355(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.385(7) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.340(8) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?

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
O12 Eu1 O2 79.94(17) 3_666 3_666 ?
O12 Eu1 O11 130.56(13) 3_666 . ?
O2 Eu1 O11 74.97(14) 3_666 . ?
O12 Eu1 O1 78.29(15) 3_666 . ?
O2 Eu1 O1 129.13(16) 3_666 . ?
O11 Eu1 O1 85.55(15) . . ?
O12 Eu1 O7 132.87(14) 3_666 . ?
O2 Eu1 O7 86.45(16) 3_666 . ?
O11 Eu1 O7 87.45(13) . . ?
O1 Eu1 O7 139.85(15) . . ?
O12 Eu1 O6 78.94(13) 3_666 . ?
O2 Eu1 O6 73.39(13) 3_666 . ?
O11 Eu1 O6 130.66(12) . . ?
O1 Eu1 O6 143.60(14) . . ?
O7 Eu1 O6 53.93(12) . . ?
O12 Eu1 N2 81.48(15) 3_666 . ?
O2 Eu1 N2 141.82(16) 3_666 . ?
O11 Eu1 N2 140.20(15) . . ?
O1 Eu1 N2 78.34(16) . . ?
O7 Eu1 N2 82.23(14) . . ?
O6 Eu1 N2 70.48(14) . . ?
O12 Eu1 N1 133.75(15) 3_666 . ?
O2 Eu1 N1 145.99(16) 3_666 . ?
O11 Eu1 N1 77.19(13) . . ?
O1 Eu1 N1 66.78(14) . . ?
O7 Eu1 N1 73.10(13) . . ?
O6 Eu1 N1 112.39(13) . . ?
N2 Eu1 N1 63.02(15) . . ?
O12 Eu1 Eu1 58.22(10) 3_666 3_666 ?
O2 Eu1 Eu1 56.85(12) 3_666 3_666 ?
O11 Eu1 Eu1 72.40(9) . 3_666 ?
O1 Eu1 Eu1 72.60(11) . 3_666 ?
O7 Eu1 Eu1 141.25(9) . 3_666 ?
O6 Eu1 Eu1 117.17(9) . 3_666 ?
N2 Eu1 Eu1 133.82(10) . 3_666 ?
N1 Eu1 Eu1 130.41(9) . 3_666 ?
O14 Eu2 O8 71.07(12) 3_576 3_576 ?
O14 Eu2 O13 138.45(12) 3_576 . ?
O8 Eu2 O13 80.14(12) 3_576 . ?
O14 Eu2 O3 82.24(13) 3_576 . ?
O8 Eu2 O3 88.11(12) 3_576 . ?
O13 Eu2 O3 126.85(13) . . ?
O14 Eu2 O4 124.90(13) 3_576 . ?
O8 Eu2 O4 76.34(13) 3_576 . ?
O13 Eu2 O4 73.70(12) . . ?
O3 Eu2 O4 53.17(12) . . ?
O14 Eu2 O9 100.37(13) 3_576 . ?
O8 Eu2 O9 126.91(12) 3_576 . ?
O13 Eu2 O9 73.63(12) . . ?
O3 Eu2 O9 144.07(13) . . ?
O4 Eu2 O9 134.66(13) . . ?
O14 Eu2 N3 132.36(14) 3_576 . ?
O8 Eu2 N3 148.29(14) 3_576 . ?
O13 Eu2 N3 86.87(14) . . ?
O3 Eu2 N3 76.75(14) . . ?
O4 Eu2 N3 72.27(15) . . ?
O9 Eu2 N3 75.39(14) . . ?
O14 Eu2 O8 75.63(12) 3_576 . ?
O8 Eu2 O8 77.43(13) 3_576 . ?
O13 Eu2 O8 69.21(11) . . ?
O3 Eu2 O8 156.51(12) . . ?
O4 Eu2 O8 137.44(11) . . ?
O9 Eu2 O8 50.36(11) . . ?
N3 Eu2 O8 124.48(13) . . ?
O14 Eu2 N4 71.62(14) 3_576 . ?
O8 Eu2 N4 141.75(13) 3_576 . ?
O13 Eu2 N4 135.84(14) . . ?
O3 Eu2 N4 78.82(13) . . ?
O4 Eu2 N4 120.09(14) . . ?
O9 Eu2 N4 68.42(13) . . ?
N3 Eu2 N4 62.65(15) . . ?
O8 Eu2 N4 101.16(13) . . ?
O14 Eu2 Eu2 68.65(9) 3_576 3_576 ?
O8 Eu2 Eu2 41.06(9) 3_576 3_576 ?
O13 Eu2 Eu2 69.95(9) . 3_576 ?
O3 Eu2 Eu2 126.68(9) . 3_576 ?
O4 Eu2 Eu2 110.62(9) . 3_576 ?
O9 Eu2 Eu2 86.30(9) . 3_576 ?
N3 Eu2 Eu2 153.88(10) . 3_576 ?
O8 Eu2 Eu2 36.37(8) . 3_576 ?
N4 Eu2 Eu2 127.40(11) . 3_576 ?
C43 N1 C47 117.1(5) . . ?
C43 N1 Eu1 124.2(4) . . ?
C47 N1 Eu1 117.8(4) . . ?
C52 N2 C48 117.8(5) . . ?
C52 N2 Eu1 120.3(4) . . ?
C48 N2 Eu1 121.4(4) . . ?
C59 N3 C55 116.5(5) . . ?
C59 N3 Eu2 123.1(4) . . ?
C55 N3 Eu2 120.3(4) . . ?
C64 N4 C60 117.6(5) . . ?
C64 N4 Eu2 124.2(4) . . ?
C60 N4 Eu2 118.2(4) . . ?
C1 O1 Eu1 126.6(5) . . ?
C1 O2 Eu1 154.4(5) . 3_666 ?
C8 O3 Eu2 92.8(3) . . ?
C8 O4 Eu2 93.2(4) . . ?
C11 O5 C3 115.9(4) . . ?
C15 O6 Eu1 90.3(4) . . ?
C15 O7 Eu1 94.2(4) . . ?
C22 O8 Eu2 159.5(4) . 3_576 ?
C22 O8 Eu2 89.3(3) . . ?
Eu2 O8 Eu2 102.57(13) 3_576 . ?
C22 O9 Eu2 97.9(3) . . ?
C18 O10 C24 118.1(5) . . ?
C29 O11 Eu1 127.2(4) . . ?
C29 O12 Eu1 155.5(4) . 3_666 ?
C36 O13 Eu2 135.1(4) . . ?
C36 O14 Eu2 138.5(4) . 3_576 ?
C31 O15 C39 119.6(5) 4_575 . ?
O1 C1 O2 124.4(7) . . ?
O1 C1 C2 118.7(6) . . ?
O2 C1 C2 116.8(6) . . ?
C3 C2 C7 117.8(6) . . ?
C3 C2 C1 124.4(6) . . ?
C7 C2 C1 117.8(6) . . ?
C2 C3 C4 121.3(6) . . ?
C2 C3 O5 122.0(6) . . ?
C4 C3 O5 116.7(6) . . ?
C5 C4 C3 120.1(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.7(8) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.5(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 119.7(7) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O4 C8 O3 120.8(5) . . ?
O4 C8 C9 120.0(6) . . ?
O3 C8 C9 119.2(5) . . ?
C14 C9 C10 118.3(5) . . ?
C14 C9 C8 119.0(6) . . ?
C10 C9 C8 122.7(6) . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.8(6) . . ?
C10 C11 O5 117.7(5) . . ?
C12 C11 O5 122.5(5) . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.8(6) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O6 C15 O7 121.6(6) . . ?
O6 C15 C16 119.8(6) . 2_646 ?
O7 C15 C16 118.6(6) . 2_646 ?
C21 C16 C17 119.3(5) . . ?
C21 C16 C15 121.0(6) . 2_656 ?
C17 C16 C15 119.7(6) . 2_656 ?
C16 C17 C18 120.9(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 O10 124.4(6) . . ?
C19 C18 C17 120.0(6) . . ?
O10 C18 C17 115.5(5) . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 119.9(6) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
O9 C22 O8 121.0(5) . . ?
O9 C22 C23 120.2(5) . . ?
O8 C22 C23 118.7(5) . . ?
C28 C23 C24 118.7(5) . . ?
C28 C23 C22 121.0(5) . . ?
C24 C23 C22 120.0(5) . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 O10 118.3(6) . . ?
C23 C24 O10 120.6(5) . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.3(6) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 121.3(6) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 119.6(6) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
O11 C29 O12 124.7(6) . . ?
O11 C29 C30 118.4(5) . . ?
O12 C29 C30 116.8(6) . . ?
C31 C30 C35 117.1(6) . . ?
C31 C30 C29 124.2(6) . . ?
C35 C30 C29 118.6(6) . . ?
C32 C31 O15 120.7(6) . 4_576 ?
C32 C31 C30 122.3(6) . . ?
O15 C31 C30 117.0(5) 4_576 . ?
C31 C32 C33 119.5(7) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.2(7) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.3(7) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C30 121.5(7) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
O13 C36 O14 125.1(5) . . ?
O13 C36 C37 118.5(5) . . ?
O14 C36 C37 116.4(5) . . ?
C42 C37 C38 119.4(5) . . ?
C42 C37 C36 121.8(5) . . ?
C38 C37 C36 118.7(5) . . ?
C39 C38 C37 119.8(6) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 121.1(6) . . ?
C40 C39 O15 122.7(6) . . ?
C38 C39 O15 116.0(6) . . ?
C41 C40 C39 118.8(6) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 121.6(6) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C37 C42 C41 119.3(6) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
N1 C43 C44 123.9(6) . . ?
N1 C43 H43 118.1 . . ?
C44 C43 H43 118.1 . . ?
C45 C44 C43 118.8(7) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 116.8(6) . . ?
C47 C46 C53 120.4(6) . . ?
C45 C46 C53 122.8(6) . . ?
N1 C47 C46 123.1(6) . . ?
N1 C47 C48 117.7(6) . . ?
C46 C47 C48 119.2(6) . . ?
N2 C48 C49 123.0(6) . . ?
N2 C48 C47 118.4(5) . . ?
C49 C48 C47 118.6(6) . . ?
C48 C49 C50 117.4(6) . . ?
C48 C49 C54 120.5(6) . . ?
C50 C49 C54 122.2(6) . . ?
C51 C50 C49 120.0(6) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 119.3(7) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
N2 C52 C51 122.6(7) . . ?
N2 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C54 C53 C46 120.6(6) . . ?
C54 C53 H53 119.7 . . ?
C46 C53 H53 119.7 . . ?
C53 C54 C49 120.8(6) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
N3 C55 C56 123.7(6) . . ?
N3 C55 H55 118.2 . . ?
C56 C55 H55 118.2 . . ?
C57 C56 C55 118.5(7) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C56 C57 C58 120.9(7) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C59 116.4(6) . . ?
C57 C58 C65 123.1(7) . . ?
C59 C58 C65 120.5(7) . . ?
N3 C59 C58 123.9(6) . . ?
N3 C59 C60 116.9(5) . . ?
C58 C59 C60 119.2(6) . . ?
N4 C60 C61 122.8(6) . . ?
N4 C60 C59 119.0(5) . . ?
C61 C60 C59 118.2(6) . . ?
C62 C61 C60 116.5(6) . . ?
C62 C61 C66 123.4(7) . . ?
C60 C61 C66 120.1(7) . . ?
C63 C62 C61 121.1(6) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 118.4(7) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
N4 C64 C63 123.5(6) . . ?
N4 C64 H64 118.2 . . ?
C63 C64 H64 118.2 . . ?
C66 C65 C58 120.3(7) . . ?
C66 C65 H65 119.9 . . ?
C58 C65 H65 119.9 . . ?
C65 C66 C61 121.7(7) . . ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 Eu1 N1 C43 135.8(4) 3_666 . . . ?
O2 Eu1 N1 C43 -34.7(6) 3_666 . . . ?
O11 Eu1 N1 C43 1.0(4) . . . . ?
O1 Eu1 N1 C43 91.6(5) . . . . ?
O7 Eu1 N1 C43 -90.2(5) . . . . ?
O6 Eu1 N1 C43 -128.0(4) . . . . ?
N2 Eu1 N1 C43 180.0(5) . . . . ?
Eu1 Eu1 N1 C43 54.0(5) 3_666 . . . ?
O12 Eu1 N1 C47 -33.4(4) 3_666 . . . ?
O2 Eu1 N1 C47 156.0(3) 3_666 . . . ?
O11 Eu1 N1 C47 -168.3(4) . . . . ?
O1 Eu1 N1 C47 -77.7(4) . . . . ?
O7 Eu1 N1 C47 100.5(4) . . . . ?
O6 Eu1 N1 C47 62.7(4) . . . . ?
N2 Eu1 N1 C47 10.7(3) . . . . ?
Eu1 Eu1 N1 C47 -115.2(3) 3_666 . . . ?
O12 Eu1 N2 C52 -32.0(4) 3_666 . . . ?
O2 Eu1 N2 C52 29.6(6) 3_666 . . . ?
O11 Eu1 N2 C52 -179.9(4) . . . . ?
O1 Eu1 N2 C52 -111.7(5) . . . . ?
O7 Eu1 N2 C52 103.7(5) . . . . ?
O6 Eu1 N2 C52 49.3(4) . . . . ?
N1 Eu1 N2 C52 178.6(5) . . . . ?
Eu1 Eu1 N2 C52 -60.1(5) 3_666 . . . ?
O12 Eu1 N2 C48 139.3(4) 3_666 . . . ?
O2 Eu1 N2 C48 -159.2(4) 3_666 . . . ?
O11 Eu1 N2 C48 -8.6(5) . . . . ?
O1 Eu1 N2 C48 59.6(4) . . . . ?
O7 Eu1 N2 C48 -85.1(4) . . . . ?
O6 Eu1 N2 C48 -139.5(4) . . . . ?
N1 Eu1 N2 C48 -10.1(4) . . . . ?
Eu1 Eu1 N2 C48 111.2(4) 3_666 . . . ?
O14 Eu2 N3 C59 -14.2(5) 3_576 . . . ?
O8 Eu2 N3 C59 -144.0(4) 3_576 . . . ?
O13 Eu2 N3 C59 150.5(4) . . . . ?
O3 Eu2 N3 C59 -80.4(4) . . . . ?
O4 Eu2 N3 C59 -135.6(5) . . . . ?
O9 Eu2 N3 C59 76.6(4) . . . . ?
O8 Eu2 N3 C59 88.5(4) . . . . ?
N4 Eu2 N3 C59 3.7(4) . . . . ?
Eu2 Eu2 N3 C59 123.6(4) 3_576 . . . ?
O14 Eu2 N3 C55 162.5(4) 3_576 . . . ?
O8 Eu2 N3 C55 32.7(6) 3_576 . . . ?
O13 Eu2 N3 C55 -32.8(4) . . . . ?
O3 Eu2 N3 C55 96.2(4) . . . . ?
O4 Eu2 N3 C55 41.1(4) . . . . ?
O9 Eu2 N3 C55 -106.7(4) . . . . ?
O8 Eu2 N3 C55 -94.9(4) . . . . ?
N4 Eu2 N3 C55 -179.6(5) . . . . ?
Eu2 Eu2 N3 C55 -59.8(5) 3_576 . . . ?
O14 Eu2 N4 C64 -18.6(4) 3_576 . . . ?
O8 Eu2 N4 C64 -31.8(5) 3_576 . . . ?
O13 Eu2 N4 C64 123.5(4) . . . . ?
O3 Eu2 N4 C64 -104.1(4) . . . . ?
O4 Eu2 N4 C64 -138.9(4) . . . . ?
O9 Eu2 N4 C64 90.9(4) . . . . ?
N3 Eu2 N4 C64 175.2(5) . . . . ?
O8 Eu2 N4 C64 52.0(4) . . . . ?
Eu2 Eu2 N4 C64 23.9(5) 3_576 . . . ?
O14 Eu2 N4 C60 163.3(4) 3_576 . . . ?
O8 Eu2 N4 C60 150.1(3) 3_576 . . . ?
O13 Eu2 N4 C60 -54.5(5) . . . . ?
O3 Eu2 N4 C60 77.9(4) . . . . ?
O4 Eu2 N4 C60 43.0(4) . . . . ?
O9 Eu2 N4 C60 -87.1(4) . . . . ?
N3 Eu2 N4 C60 -2.9(4) . . . . ?
O8 Eu2 N4 C60 -126.1(4) . . . . ?
Eu2 Eu2 N4 C60 -154.2(3) 3_576 . . . ?
O12 Eu1 O1 C1 60.6(5) 3_666 . . . ?
O2 Eu1 O1 C1 -6.0(6) 3_666 . . . ?
O11 Eu1 O1 C1 -72.5(5) . . . . ?
O7 Eu1 O1 C1 -153.2(5) . . . . ?
O6 Eu1 O1 C1 112.9(5) . . . . ?
N2 Eu1 O1 C1 144.1(5) . . . . ?
N1 Eu1 O1 C1 -150.4(6) . . . . ?
Eu1 Eu1 O1 C1 0.5(5) 3_666 . . . ?
O14 Eu2 O3 C8 146.7(3) 3_576 . . . ?
O8 Eu2 O3 C8 75.6(3) 3_576 . . . ?
O13 Eu2 O3 C8 -0.6(4) . . . . ?
O4 Eu2 O3 C8 1.3(3) . . . . ?
O9 Eu2 O3 C8 -116.3(4) . . . . ?
N3 Eu2 O3 C8 -76.3(3) . . . . ?
O8 Eu2 O3 C8 127.1(4) . . . . ?
N4 Eu2 O3 C8 -140.6(4) . . . . ?
Eu2 Eu2 O3 C8 90.7(3) 3_576 . . . ?
O14 Eu2 O4 C8 -44.6(4) 3_576 . . . ?
O8 Eu2 O4 C8 -99.3(4) 3_576 . . . ?
O13 Eu2 O4 C8 177.1(4) . . . . ?
O3 Eu2 O4 C8 -1.3(3) . . . . ?
O9 Eu2 O4 C8 131.7(3) . . . . ?
N3 Eu2 O4 C8 85.2(4) . . . . ?
O8 Eu2 O4 C8 -152.8(3) . . . . ?
N4 Eu2 O4 C8 43.2(4) . . . . ?
Eu2 Eu2 O4 C8 -122.3(3) 3_576 . . . ?
O12 Eu1 O6 C15 -179.8(3) 3_666 . . . ?
O2 Eu1 O6 C15 -97.1(3) 3_666 . . . ?
O11 Eu1 O6 C15 -45.0(4) . . . . ?
O1 Eu1 O6 C15 128.0(3) . . . . ?
O7 Eu1 O6 C15 0.8(3) . . . . ?
N2 Eu1 O6 C15 95.4(3) . . . . ?
N1 Eu1 O6 C15 47.2(3) . . . . ?
Eu1 Eu1 O6 C15 -134.5(3) 3_666 . . . ?
O12 Eu1 O7 C15 -1.5(4) 3_666 . . . ?
O2 Eu1 O7 C15 71.2(3) 3_666 . . . ?
O11 Eu1 O7 C15 146.3(3) . . . . ?
O1 Eu1 O7 C15 -133.7(3) . . . . ?
O6 Eu1 O7 C15 -0.8(3) . . . . ?
N2 Eu1 O7 C15 -72.2(3) . . . . ?
N1 Eu1 O7 C15 -136.3(4) . . . . ?
Eu1 Eu1 O7 C15 88.9(3) 3_666 . . . ?
O14 Eu2 O8 C22 123.5(3) 3_576 . . . ?
O8 Eu2 O8 C22 -163.1(4) 3_576 . . . ?
O13 Eu2 O8 C22 -79.0(3) . . . . ?
O3 Eu2 O8 C22 143.6(3) . . . . ?
O4 Eu2 O8 C22 -110.0(3) . . . . ?
O9 Eu2 O8 C22 6.5(3) . . . . ?
N3 Eu2 O8 C22 -8.4(4) . . . . ?
N4 Eu2 O8 C22 56.0(3) . . . . ?
Eu2 Eu2 O8 C22 -163.1(4) 3_576 . . . ?
O14 Eu2 O8 Eu2 -73.38(13) 3_576 . . 3_576 ?
O8 Eu2 O8 Eu2 0.0 3_576 . . 3_576 ?
O13 Eu2 O8 Eu2 84.08(14) . . . 3_576 ?
O3 Eu2 O8 Eu2 -53.3(3) . . . 3_576 ?
O4 Eu2 O8 Eu2 53.1(2) . . . 3_576 ?
O9 Eu2 O8 Eu2 169.7(2) . . . 3_576 ?
N3 Eu2 O8 Eu2 154.73(15) . . . 3_576 ?
N4 Eu2 O8 Eu2 -140.91(14) . . . 3_576 ?
O14 Eu2 O9 C22 -68.2(3) 3_576 . . . ?
O8 Eu2 O9 C22 5.9(4) 3_576 . . . ?
O13 Eu2 O9 C22 69.5(3) . . . . ?
O3 Eu2 O9 C22 -159.2(3) . . . . ?
O4 Eu2 O9 C22 115.0(3) . . . . ?
N3 Eu2 O9 C22 160.5(4) . . . . ?
O8 Eu2 O9 C22 -6.8(3) . . . . ?
N4 Eu2 O9 C22 -133.5(4) . . . . ?
Eu2 Eu2 O9 C22 -0.7(3) 3_576 . . . ?
O12 Eu1 O11 C29 13.5(5) 3_666 . . . ?
O2 Eu1 O11 C29 -48.6(5) 3_666 . . . ?
O1 Eu1 O11 C29 83.9(5) . . . . ?
O7 Eu1 O11 C29 -135.7(5) . . . . ?
O6 Eu1 O11 C29 -100.3(5) . . . . ?
N2 Eu1 O11 C29 149.7(4) . . . . ?
N1 Eu1 O11 C29 151.1(5) . . . . ?
Eu1 Eu1 O11 C29 10.8(4) 3_666 . . . ?
O14 Eu2 O13 C36 -1.0(6) 3_576 . . . ?
O8 Eu2 O13 C36 45.2(5) 3_576 . . . ?
O3 Eu2 O13 C36 125.3(5) . . . . ?
O4 Eu2 O13 C36 123.7(5) . . . . ?
O9 Eu2 O13 C36 -88.2(5) . . . . ?
N3 Eu2 O13 C36 -163.9(5) . . . . ?
O8 Eu2 O13 C36 -35.0(5) . . . . ?
N4 Eu2 O13 C36 -119.6(5) . . . . ?
Eu2 Eu2 O13 C36 3.9(5) 3_576 . . . ?
Eu1 O1 C1 O2 -12.4(9) . . . . ?
Eu1 O1 C1 C2 167.3(4) . . . . ?
Eu1 O2 C1 O1 41.4(14) 3_666 . . . ?
Eu1 O2 C1 C2 -138.3(8) 3_666 . . . ?
O1 C1 C2 C3 28.9(9) . . . . ?
O2 C1 C2 C3 -151.5(6) . . . . ?
O1 C1 C2 C7 -150.7(6) . . . . ?
O2 C1 C2 C7 29.0(8) . . . . ?
C7 C2 C3 C4 0.1(9) . . . . ?
C1 C2 C3 C4 -179.5(6) . . . . ?
C7 C2 C3 O5 179.2(5) . . . . ?
C1 C2 C3 O5 -0.4(9) . . . . ?
C11 O5 C3 C2 100.3(6) . . . . ?
C11 O5 C3 C4 -80.5(7) . . . . ?
C2 C3 C4 C5 0.9(10) . . . . ?
O5 C3 C4 C5 -178.2(6) . . . . ?
C3 C4 C5 C6 -1.8(12) . . . . ?
C4 C5 C6 C7 1.7(13) . . . . ?
C5 C6 C7 C2 -0.7(12) . . . . ?
C3 C2 C7 C6 -0.2(10) . . . . ?
C1 C2 C7 C6 179.4(6) . . . . ?
Eu2 O4 C8 O3 2.3(6) . . . . ?
Eu2 O4 C8 C9 -177.3(5) . . . . ?
Eu2 O3 C8 O4 -2.3(6) . . . . ?
Eu2 O3 C8 C9 177.3(5) . . . . ?
O4 C8 C9 C14 21.2(9) . . . . ?
O3 C8 C9 C14 -158.4(6) . . . . ?
O4 C8 C9 C10 -159.5(6) . . . . ?
O3 C8 C9 C10 20.9(9) . . . . ?
C14 C9 C10 C11 -1.4(9) . . . . ?
C8 C9 C10 C11 179.4(5) . . . . ?
C9 C10 C11 C12 1.6(9) . . . . ?
C9 C10 C11 O5 -179.1(5) . . . . ?
C3 O5 C11 C10 153.2(5) . . . . ?
C3 O5 C11 C12 -27.6(8) . . . . ?
C10 C11 C12 C13 -1.0(9) . . . . ?
O5 C11 C12 C13 179.9(6) . . . . ?
C11 C12 C13 C14 0.1(10) . . . . ?
C10 C9 C14 C13 0.5(9) . . . . ?
C8 C9 C14 C13 179.8(6) . . . . ?
C12 C13 C14 C9 0.2(10) . . . . ?
Eu1 O6 C15 O7 -1.4(6) . . . . ?
Eu1 O6 C15 C16 179.5(4) . . . 2_646 ?
Eu1 O7 C15 O6 1.4(6) . . . . ?
Eu1 O7 C15 C16 -179.5(4) . . . 2_646 ?
C21 C16 C17 C18 0.5(9) . . . . ?
C15 C16 C17 C18 -176.3(5) 2_656 . . . ?
C24 O10 C18 C19 -1.0(8) . . . . ?
C24 O10 C18 C17 -178.3(5) . . . . ?
C16 C17 C18 C19 -1.9(9) . . . . ?
C16 C17 C18 O10 175.5(5) . . . . ?
O10 C18 C19 C20 -176.4(6) . . . . ?
C17 C18 C19 C20 0.9(9) . . . . ?
C18 C19 C20 C21 1.6(11) . . . . ?
C17 C16 C21 C20 1.9(10) . . . . ?
C15 C16 C21 C20 178.7(6) 2_656 . . . ?
C19 C20 C21 C16 -3.0(11) . . . . ?
Eu2 O9 C22 O8 12.7(6) . . . . ?
Eu2 O9 C22 C23 -164.2(4) . . . . ?
Eu2 O8 C22 O9 -137.8(8) 3_576 . . . ?
Eu2 O8 C22 O9 -11.8(5) . . . . ?
Eu2 O8 C22 C23 39.2(13) 3_576 . . . ?
Eu2 O8 C22 C23 165.2(4) . . . . ?
O9 C22 C23 C28 131.1(6) . . . . ?
O8 C22 C23 C28 -45.9(8) . . . . ?
O9 C22 C23 C24 -42.7(8) . . . . ?
O8 C22 C23 C24 140.3(5) . . . . ?
C28 C23 C24 C25 -0.1(9) . . . . ?
C22 C23 C24 C25 173.8(6) . . . . ?
C28 C23 C24 O10 -179.6(5) . . . . ?
C22 C23 C24 O10 -5.6(8) . . . . ?
C18 O10 C24 C25 86.0(7) . . . . ?
C18 O10 C24 C23 -94.5(6) . . . . ?
C23 C24 C25 C26 0.4(10) . . . . ?
O10 C24 C25 C26 179.8(6) . . . . ?
C24 C25 C26 C27 -0.2(10) . . . . ?
C25 C26 C27 C28 -0.2(11) . . . . ?
C24 C23 C28 C27 -0.3(9) . . . . ?
C22 C23 C28 C27 -174.1(5) . . . . ?
C26 C27 C28 C23 0.4(10) . . . . ?
Eu1 O11 C29 O12 -18.5(9) . . . . ?
Eu1 O11 C29 C30 158.6(4) . . . . ?
Eu1 O12 C29 O11 19.4(14) 3_666 . . . ?
Eu1 O12 C29 C30 -157.8(7) 3_666 . . . ?
O11 C29 C30 C31 40.9(9) . . . . ?
O12 C29 C30 C31 -141.7(6) . . . . ?
O11 C29 C30 C35 -138.1(6) . . . . ?
O12 C29 C30 C35 39.2(8) . . . . ?
C35 C30 C31 C32 0.4(9) . . . . ?
C29 C30 C31 C32 -178.6(6) . . . . ?
C35 C30 C31 O15 178.2(5) . . . 4_576 ?
C29 C30 C31 O15 -0.9(9) . . . 4_576 ?
O15 C31 C32 C33 -175.8(6) 4_576 . . . ?
C30 C31 C32 C33 1.9(10) . . . . ?
C31 C32 C33 C34 -4.0(11) . . . . ?
C32 C33 C34 C35 3.7(12) . . . . ?
C33 C34 C35 C30 -1.3(11) . . . . ?
C31 C30 C35 C34 -0.7(9) . . . . ?
C29 C30 C35 C34 178.4(6) . . . . ?
Eu2 O13 C36 O14 -15.4(9) . . . . ?
Eu2 O13 C36 C37 163.7(3) . . . . ?
Eu2 O14 C36 O13 24.5(9) 3_576 . . . ?
Eu2 O14 C36 C37 -154.5(4) 3_576 . . . ?
O13 C36 C37 C42 178.1(5) . . . . ?
O14 C36 C37 C42 -2.7(8) . . . . ?
O13 C36 C37 C38 -2.5(8) . . . . ?
O14 C36 C37 C38 176.7(5) . . . . ?
C42 C37 C38 C39 -1.6(8) . . . . ?
C36 C37 C38 C39 179.0(5) . . . . ?
C37 C38 C39 C40 1.4(9) . . . . ?
C37 C38 C39 O15 -173.2(5) . . . . ?
C31 O15 C39 C40 53.1(8) 4_575 . . . ?
C31 O15 C39 C38 -132.4(5) 4_575 . . . ?
C38 C39 C40 C41 -0.8(9) . . . . ?
O15 C39 C40 C41 173.4(6) . . . . ?
C39 C40 C41 C42 0.4(10) . . . . ?
C38 C37 C42 C41 1.2(8) . . . . ?
C36 C37 C42 C41 -179.5(5) . . . . ?
C40 C41 C42 C37 -0.6(9) . . . . ?
C47 N1 C43 C44 -0.2(9) . . . . ?
Eu1 N1 C43 C44 -169.5(5) . . . . ?
N1 C43 C44 C45 -0.2(10) . . . . ?
C43 C44 C45 C46 -0.1(10) . . . . ?
C44 C45 C46 C47 0.8(9) . . . . ?
C44 C45 C46 C53 -179.5(6) . . . . ?
C43 N1 C47 C46 0.9(8) . . . . ?
Eu1 N1 C47 C46 170.9(4) . . . . ?
C43 N1 C47 C48 179.0(5) . . . . ?
Eu1 N1 C47 C48 -10.9(6) . . . . ?
C45 C46 C47 N1 -1.2(9) . . . . ?
C53 C46 C47 N1 179.0(5) . . . . ?
C45 C46 C47 C48 -179.3(5) . . . . ?
C53 C46 C47 C48 1.0(8) . . . . ?
C52 N2 C48 C49 0.3(9) . . . . ?
Eu1 N2 C48 C49 -171.2(4) . . . . ?
C52 N2 C48 C47 -179.4(5) . . . . ?
Eu1 N2 C48 C47 9.2(7) . . . . ?
N1 C47 C48 N2 1.7(8) . . . . ?
C46 C47 C48 N2 179.9(5) . . . . ?
N1 C47 C48 C49 -178.0(5) . . . . ?
C46 C47 C48 C49 0.2(8) . . . . ?
N2 C48 C49 C50 0.3(9) . . . . ?
C47 C48 C49 C50 179.9(5) . . . . ?
N2 C48 C49 C54 179.8(5) . . . . ?
C47 C48 C49 C54 -0.6(9) . . . . ?
C48 C49 C50 C51 -1.4(10) . . . . ?
C54 C49 C50 C51 179.1(6) . . . . ?
C49 C50 C51 C52 2.1(11) . . . . ?
C48 N2 C52 C51 0.3(9) . . . . ?
Eu1 N2 C52 C51 171.9(5) . . . . ?
C50 C51 C52 N2 -1.5(10) . . . . ?
C47 C46 C53 C54 -1.7(9) . . . . ?
C45 C46 C53 C54 178.5(6) . . . . ?
C46 C53 C54 C49 1.3(10) . . . . ?
C48 C49 C54 C53 -0.2(10) . . . . ?
C50 C49 C54 C53 179.3(6) . . . . ?
C59 N3 C55 C56 0.7(9) . . . . ?
Eu2 N3 C55 C56 -176.2(5) . . . . ?
N3 C55 C56 C57 -0.7(10) . . . . ?
C55 C56 C57 C58 0.3(10) . . . . ?
C56 C57 C58 C59 0.0(9) . . . . ?
C56 C57 C58 C65 179.3(6) . . . . ?
C55 N3 C59 C58 -0.4(9) . . . . ?
Eu2 N3 C59 C58 176.4(4) . . . . ?
C55 N3 C59 C60 179.1(5) . . . . ?
Eu2 N3 C59 C60 -4.1(7) . . . . ?
C57 C58 C59 N3 0.1(9) . . . . ?
C65 C58 C59 N3 -179.3(5) . . . . ?
C57 C58 C59 C60 -179.4(5) . . . . ?
C65 C58 C59 C60 1.2(9) . . . . ?
C64 N4 C60 C61 4.1(8) . . . . ?
Eu2 N4 C60 C61 -177.7(4) . . . . ?
C64 N4 C60 C59 -176.0(5) . . . . ?
Eu2 N4 C60 C59 2.2(7) . . . . ?
N3 C59 C60 N4 1.1(8) . . . . ?
C58 C59 C60 N4 -179.4(5) . . . . ?
N3 C59 C60 C61 -179.0(5) . . . . ?
C58 C59 C60 C61 0.5(8) . . . . ?
N4 C60 C61 C62 -3.6(9) . . . . ?
C59 C60 C61 C62 176.5(5) . . . . ?
N4 C60 C61 C66 178.1(6) . . . . ?
C59 C60 C61 C66 -1.8(9) . . . . ?
C60 C61 C62 C63 0.7(10) . . . . ?
C66 C61 C62 C63 178.9(7) . . . . ?
C61 C62 C63 C64 1.5(10) . . . . ?
C60 N4 C64 C63 -1.8(9) . . . . ?
Eu2 N4 C64 C63 -179.9(4) . . . . ?
C62 C63 C64 N4 -0.9(10) . . . . ?
C57 C58 C65 C66 179.0(6) . . . . ?
C59 C58 C65 C66 -1.6(10) . . . . ?
C58 C65 C66 C61 0.3(11) . . . . ?
C62 C61 C66 C65 -176.8(7) . . . . ?
C60 C61 C66 C65 1.5(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_111_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1846840'
_audit_update_record             
;
2018-06-02 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H40 N4 O15 Tb2'
_chemical_formula_weight         1446.86

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           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   13.0186(11)
_cell_length_b                   22.5402(18)
_cell_length_c                   19.4272(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.845(3)
_cell_angle_gamma                90.00
_cell_volume                     5700.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3498
_cell_measurement_theta_min      2.789
_cell_measurement_theta_max      27.987

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_T_max  0.8731
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76002
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10036
_reflns_number_gt                7263
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0424P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10036
_refine_ls_number_parameters     784
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.184
_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
Tb1 Tb 1.00900(2) 0.061767(12) -0.079298(14) 0.02836(10) Uani 1 1 d . . .
Tb2 Tb 0.36924(2) 0.042336(13) 0.494711(15) 0.03013(10) Uani 1 1 d . . .
O1 O 0.9367(3) 0.02931(18) 0.1224(2) 0.0444(12) Uani 1 1 d . . .
O12 O 0.3622(3) 0.11746(18) 0.5850(2) 0.0465(12) Uani 1 1 d . . .
O8 O 0.7730(3) 0.15730(19) 0.5979(2) 0.0484(12) Uani 1 1 d . . .
O5 O 0.4605(3) 0.05218(17) 0.3933(2) 0.0388(11) Uani 1 1 d . . .
O9 O 0.9397(3) 0.08290(19) 0.8098(2) 0.0441(11) Uani 1 1 d . . .
O6 O 0.5431(3) 0.06178(17) 0.5233(2) 0.0366(10) Uani 1 1 d . . .
O7 O 0.7105(3) 0.05577(18) 0.5242(2) 0.0479(12) Uani 1 1 d . . .
O3 O 0.8110(4) 0.09537(18) 0.2071(2) 0.0598(14) Uani 1 1 d . . .
O10 O 0.8534(3) 0.12243(17) 0.8951(2) 0.0415(11) Uani 1 1 d D . .
N1 N 1.1660(4) 0.0901(2) -0.1561(2) 0.0341(12) Uani 1 1 d . . .
O4 O 0.6162(3) 0.00948(18) 0.3988(2) 0.0414(11) Uani 1 1 d . . .
O11 O 0.3443(3) 0.14800(17) 0.4789(2) 0.0395(11) Uani 1 1 d . . .
O15 O 0.1311(4) 0.4977(2) 0.5678(3) 0.0638(15) Uani 1 1 d . . .
N4 N 0.1817(4) 0.0579(2) 0.5250(3) 0.0365(13) Uani 1 1 d . . .
C27 C 0.6314(5) 0.0865(3) 0.5216(3) 0.0341(15) Uani 1 1 d . . .
O13 O 0.3423(3) 0.37288(18) 0.5103(2) 0.0466(12) Uani 1 1 d . . .
C2 C 1.3102(6) 0.0661(3) -0.2250(4) 0.059(2) Uani 1 1 d . . .
H2 H 1.3454 0.0374 -0.2496 0.071 Uiso 1 1 calc R . .
O14 O 0.1651(4) 0.4408(2) 0.4812(2) 0.0552(13) Uani 1 1 d . . .
N3 N 0.2381(4) 0.0443(2) 0.3913(3) 0.0367(13) Uani 1 1 d . . .
C52 C 0.3287(5) 0.2193(3) 0.5694(3) 0.0381(16) Uani 1 1 d . . .
C31 C 0.6662(6) 0.2710(3) 0.4866(4) 0.061(2) Uani 1 1 d . . .
H31 H 0.6749 0.3113 0.4781 0.073 Uiso 1 1 calc R . .
N2 N 1.0566(4) 0.1705(2) -0.0821(2) 0.0389(13) Uani 1 1 d . . .
C8 C 1.1186(6) 0.2881(3) -0.0709(4) 0.062(2) Uani 1 1 d . . .
H8 H 1.1400 0.3273 -0.0663 0.075 Uiso 1 1 calc R . .
C66 C 0.1085(5) 0.0633(2) 0.4751(4) 0.0385(16) Uani 1 1 d . . .
C43 C 0.3416(6) 0.5224(3) 0.5854(4) 0.056(2) Uani 1 1 d . . .
H43 H 0.2977 0.5540 0.5943 0.067 Uiso 1 1 calc R . .
C42 C 0.3025(5) 0.4717(3) 0.5530(3) 0.0340(15) Uani 1 1 d . . .
C30 C 0.5944(6) 0.2397(3) 0.4501(3) 0.056(2) Uani 1 1 d . . .
H30 H 0.5548 0.2585 0.4163 0.067 Uiso 1 1 calc R . .
C51 C 0.2982(5) 0.2269(3) 0.6365(3) 0.0507(19) Uani 1 1 d . . .
H51 H 0.2901 0.1939 0.6648 0.061 Uiso 1 1 calc R . .
C5 C 1.3264(6) 0.2254(3) -0.1762(3) 0.0513(19) Uani 1 1 d . . .
H5 H 1.3872 0.2373 -0.1965 0.062 Uiso 1 1 calc R . .
C44 C 0.4435(7) 0.5268(4) 0.6044(4) 0.072(2) Uani 1 1 d . . .
H44 H 0.4672 0.5613 0.6256 0.086 Uiso 1 1 calc R . .
C28 C 0.6396(4) 0.1519(3) 0.5123(3) 0.0293(14) Uani 1 1 d . . .
C64 C 0.2612(6) 0.0345(3) 0.3257(4) 0.0500(18) Uani 1 1 d . . .
H64 H 0.3294 0.0262 0.3158 0.060 Uiso 1 1 calc R . .
C4 C 1.2936(5) 0.1645(3) -0.1828(3) 0.0438(17) Uani 1 1 d . . .
C18 C 0.8794(6) 0.1925(3) 0.2323(4) 0.059(2) Uani 1 1 d . . .
H18 H 0.8341 0.1970 0.2686 0.071 Uiso 1 1 calc R . .
C53 C 0.3428(5) 0.2688(3) 0.5289(3) 0.0377(16) Uani 1 1 d . . .
H53 H 0.3633 0.2641 0.4836 0.045 Uiso 1 1 calc R . .
C26 C 0.5514(5) 0.0439(3) 0.3733(3) 0.0310(14) Uani 1 1 d . . .
C7 C 1.1769(6) 0.2481(3) -0.1086(3) 0.0471(18) Uani 1 1 d . . .
C24 C 0.5843(5) 0.0808(2) 0.3110(3) 0.0304(14) Uani 1 1 d . . .
C38 C 0.7892(5) 0.1383(3) 0.7816(3) 0.0355(15) Uani 1 1 d . . .
C48 C 0.3270(5) 0.3252(3) 0.5544(3) 0.0392(16) Uani 1 1 d . . .
C1 C 1.2191(5) 0.0520(3) -0.1920(3) 0.0463(18) Uani 1 1 d . . .
H1 H 1.1946 0.0134 -0.1958 0.056 Uiso 1 1 calc R . .
C20 C 0.7138(5) 0.1073(3) 0.2319(3) 0.0403(17) Uani 1 1 d . . .
C29 C 0.5805(5) 0.1807(3) 0.4629(3) 0.0395(16) Uani 1 1 d . . .
H29 H 0.5308 0.1597 0.4382 0.047 Uiso 1 1 calc R . .
C61 C 0.0632(5) 0.0596(3) 0.3522(4) 0.0501(19) Uani 1 1 d . . .
C34 C 0.7428(5) 0.1610(3) 0.6656(3) 0.0347(15) Uani 1 1 d . . .
C58 C 0.0055(5) 0.0754(3) 0.4906(4) 0.0480(19) Uani 1 1 d . . .
C33 C 0.7117(5) 0.1846(3) 0.5484(3) 0.0362(15) Uani 1 1 d . . .
C12 C 1.2026(5) 0.1465(3) -0.1512(3) 0.0340(15) Uani 1 1 d . . .
C23 C 0.5161(5) 0.1189(3) 0.2785(3) 0.0414(16) Uani 1 1 d . . .
H23 H 0.4495 0.1227 0.2946 0.050 Uiso 1 1 calc R . .
C22 C 0.5468(6) 0.1511(3) 0.2225(3) 0.055(2) Uani 1 1 d . . .
H22 H 0.5011 0.1768 0.2003 0.066 Uiso 1 1 calc R . .
C39 C 0.8072(5) 0.1344(2) 0.7127(3) 0.0345(15) Uani 1 1 d . . .
H39 H 0.8641 0.1134 0.6975 0.041 Uiso 1 1 calc R . .
C3 C 1.3468(6) 0.1224(3) -0.2206(3) 0.055(2) Uani 1 1 d . . .
H3 H 1.4071 0.1327 -0.2428 0.066 Uiso 1 1 calc R . .
C10 C 1.0025(6) 0.2103(3) -0.0489(3) 0.056(2) Uani 1 1 d . . .
H10 H 0.9411 0.1982 -0.0294 0.067 Uiso 1 1 calc R . .
C14 C 0.9427(5) 0.1339(3) 0.1376(3) 0.0334(15) Uani 1 1 d . . .
C11 C 1.1437(5) 0.1894(2) -0.1132(3) 0.0343(15) Uani 1 1 d . . .
C49 C 0.2944(5) 0.3326(3) 0.6219(3) 0.0504(19) Uani 1 1 d . . .
H49 H 0.2830 0.3704 0.6394 0.060 Uiso 1 1 calc R . .
C21 C 0.6469(6) 0.1453(3) 0.1990(3) 0.0516(19) Uani 1 1 d . . .
H21 H 0.6683 0.1670 0.1611 0.062 Uiso 1 1 calc R . .
C40 C 0.8651(5) 0.1124(3) 0.8322(3) 0.0345(15) Uani 1 1 d . . .
C47 C 0.3725(5) 0.4259(3) 0.5420(3) 0.0438(17) Uani 1 1 d . . .
C19 C 0.8764(5) 0.1416(3) 0.1923(3) 0.0385(16) Uani 1 1 d . . .
C54 C 0.3468(5) 0.1590(3) 0.5430(3) 0.0375(16) Uani 1 1 d . . .
C46 C 0.4747(6) 0.4315(3) 0.5620(4) 0.063(2) Uani 1 1 d . . .
H46 H 0.5201 0.4005 0.5542 0.076 Uiso 1 1 calc R . .
C15 C 1.0111(5) 0.1799(3) 0.1246(4) 0.055(2) Uani 1 1 d . . .
H15 H 1.0560 0.1762 0.0881 0.067 Uiso 1 1 calc R . .
C6 C 1.2706(6) 0.2652(3) -0.1411(3) 0.054(2) Uani 1 1 d . . .
H6 H 1.2930 0.3043 -0.1379 0.065 Uiso 1 1 calc R . .
C60 C -0.0410(6) 0.0736(3) 0.3703(5) 0.066(2) Uani 1 1 d . . .
H60 H -0.0906 0.0775 0.3356 0.079 Uiso 1 1 calc R . .
C65 C 0.1380(5) 0.0556(2) 0.4050(3) 0.0370(16) Uani 1 1 d . . .
C55 C 0.1545(5) 0.0646(3) 0.5902(4) 0.0514(19) Uani 1 1 d . . .
H55 H 0.2047 0.0611 0.6245 0.062 Uiso 1 1 calc R . .
C56 C 0.0531(6) 0.0768(3) 0.6095(4) 0.061(2) Uani 1 1 d . . .
H56 H 0.0363 0.0814 0.6556 0.073 Uiso 1 1 calc R . .
C45 C 0.5091(6) 0.4822(4) 0.5929(5) 0.076(3) Uani 1 1 d . . .
H45 H 0.5779 0.4858 0.6060 0.091 Uiso 1 1 calc R . .
C25 C 0.6835(5) 0.0760(2) 0.2882(3) 0.0335(15) Uani 1 1 d . . .
H25 H 0.7300 0.0514 0.3112 0.040 Uiso 1 1 calc R . .
C35 C 0.6558(5) 0.1893(3) 0.6868(3) 0.0513(19) Uani 1 1 d . . .
H35 H 0.6105 0.2060 0.6548 0.062 Uiso 1 1 calc R . .
C13 C 0.9450(5) 0.0787(3) 0.0942(3) 0.0356(15) Uani 1 1 d . . .
C50 C 0.2794(6) 0.2834(3) 0.6622(4) 0.060(2) Uani 1 1 d . . .
H50 H 0.2566 0.2879 0.7070 0.072 Uiso 1 1 calc R . .
C41 C 0.1925(5) 0.4696(3) 0.5319(3) 0.0354(15) Uani 1 1 d . . .
C37 C 0.7029(6) 0.1683(3) 0.8034(3) 0.060(2) Uani 1 1 d . . .
H37 H 0.6900 0.1721 0.8502 0.072 Uiso 1 1 calc R . .
C59 C -0.0677(6) 0.0811(3) 0.4362(5) 0.065(2) Uani 1 1 d . . .
H59 H -0.1355 0.0902 0.4464 0.078 Uiso 1 1 calc R . .
C57 C -0.0199(6) 0.0817(3) 0.5590(5) 0.063(2) Uani 1 1 d . . .
H57 H -0.0876 0.0894 0.5706 0.076 Uiso 1 1 calc R . .
C17 C 0.9492(6) 0.2361(3) 0.2184(5) 0.074(3) Uani 1 1 d . . .
H17 H 0.9524 0.2697 0.2461 0.089 Uiso 1 1 calc R . .
C32 C 0.7262(6) 0.2432(3) 0.5362(3) 0.0532(19) Uani 1 1 d . . .
H32 H 0.7758 0.2643 0.5608 0.064 Uiso 1 1 calc R . .
C9 C 1.0314(6) 0.2702(3) -0.0409(4) 0.067(2) Uani 1 1 d . . .
H9 H 0.9915 0.2964 -0.0158 0.081 Uiso 1 1 calc R . .
C63 C 0.1916(6) 0.0355(3) 0.2710(4) 0.062(2) Uani 1 1 d . . .
H63 H 0.2124 0.0273 0.2264 0.075 Uiso 1 1 calc R . .
O2 O 0.9592(4) 0.0862(2) 0.0311(2) 0.0556(13) Uani 1 1 d . . .
C62 C 0.0922(7) 0.0487(3) 0.2843(4) 0.067(2) Uani 1 1 d . . .
H62 H 0.0438 0.0504 0.2487 0.080 Uiso 1 1 calc R . .
C36 C 0.6366(6) 0.1927(4) 0.7556(4) 0.073(3) Uani 1 1 d . . .
H36 H 0.5775 0.2118 0.7704 0.088 Uiso 1 1 calc R . .
C16 C 1.0146(6) 0.2308(3) 0.1640(5) 0.080(3) Uani 1 1 d . . .
H16 H 1.0606 0.2610 0.1538 0.096 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 O2 2.317(4) . ?
Tb1 O1 2.331(4) 3_755 ?
Tb1 O14 2.333(5) 4_665 ?
Tb1 O15 2.340(5) 2_645 ?
Tb1 O9 2.372(4) 1_554 ?
Tb1 O10 2.488(4) 1_554 ?
Tb1 N2 2.529(5) . ?
Tb1 N1 2.627(5) . ?
Tb1 C40 2.770(6) 1_554 ?
Tb2 O5 2.326(4) . ?
Tb2 O6 2.364(4) . ?
Tb2 O4 2.380(4) 3_656 ?
Tb2 O11 2.423(4) . ?
Tb2 O12 2.440(4) . ?
Tb2 O7 2.468(4) 3_656 ?
Tb2 N4 2.544(5) . ?
Tb2 N3 2.617(5) . ?
Tb2 O6 2.635(4) 3_656 ?
Tb2 C54 2.808(6) . ?
Tb2 C27 2.922(6) 3_656 ?
Tb2 Tb2 3.9059(6) 3_656 ?
O1 C13 1.247(7) . ?
O1 Tb1 2.331(4) 3_755 ?
O12 C54 1.255(7) . ?
O8 C34 1.380(7) . ?
O8 C33 1.386(7) . ?
O5 C26 1.264(7) . ?
O9 C40 1.259(7) . ?
O9 Tb1 2.372(4) 1_556 ?
O6 C27 1.279(7) . ?
O6 Tb2 2.635(4) 3_656 ?
O7 C27 1.241(7) . ?
O7 Tb2 2.468(4) 3_656 ?
O3 C19 1.379(7) . ?
O3 C20 1.387(7) . ?
O10 C40 1.254(7) . ?
O10 Tb1 2.488(4) 1_556 ?
N1 C1 1.310(7) . ?
N1 C12 1.360(7) . ?
O4 C26 1.244(6) . ?
O4 Tb2 2.380(4) 3_656 ?
O11 C54 1.269(7) . ?
O15 C41 1.242(7) . ?
O15 Tb1 2.340(5) 2_655 ?
N4 C55 1.329(8) . ?
N4 C66 1.354(8) . ?
C27 C28 1.487(8) . ?
C27 Tb2 2.922(6) 3_656 ?
O13 C48 1.391(7) . ?
O13 C47 1.398(7) . ?
C2 C3 1.356(9) . ?
C2 C1 1.392(9) . ?
O14 C41 1.227(7) . ?
O14 Tb1 2.333(5) 4_466 ?
N3 C64 1.333(8) . ?
N3 C65 1.358(7) . ?
C52 C53 1.379(8) . ?
C52 C51 1.379(8) . ?
C52 C54 1.473(8) . ?
C31 C30 1.363(9) . ?
C31 C32 1.382(9) . ?
N2 C10 1.317(8) . ?
N2 C11 1.361(7) . ?
C8 C9 1.346(9) . ?
C8 C7 1.395(9) . ?
C66 C58 1.406(8) . ?
C66 C65 1.431(9) . ?
C43 C44 1.375(10) . ?
C43 C42 1.397(8) . ?
C42 C47 1.397(8) . ?
C42 C41 1.484(8) . ?
C30 C29 1.365(8) . ?
C51 C50 1.392(9) . ?
C5 C6 1.347(9) . ?
C5 C4 1.442(9) . ?
C44 C45 1.341(10) . ?
C28 C33 1.379(8) . ?
C28 C29 1.382(8) . ?
C64 C63 1.387(9) . ?
C4 C3 1.392(9) . ?
C4 C12 1.402(8) . ?
C18 C17 1.369(10) . ?
C18 C19 1.385(8) . ?
C53 C48 1.380(8) . ?
C26 C24 1.534(8) . ?
C7 C11 1.395(8) . ?
C7 C6 1.433(9) . ?
C24 C25 1.376(8) . ?
C24 C23 1.381(8) . ?
C38 C39 1.366(7) . ?
C38 C37 1.383(8) . ?
C38 C40 1.502(8) . ?
C48 C49 1.395(8) . ?
C20 C25 1.365(8) . ?
C20 C21 1.373(9) . ?
C61 C62 1.398(10) . ?
C61 C65 1.407(9) . ?
C61 C60 1.441(10) . ?
C34 C35 1.368(8) . ?
C34 C39 1.370(8) . ?
C58 C57 1.382(10) . ?
C58 C59 1.418(10) . ?
C33 C32 1.354(8) . ?
C12 C11 1.444(8) . ?
C23 C22 1.374(8) . ?
C22 C21 1.393(9) . ?
C10 C9 1.408(9) . ?
C14 C19 1.391(8) . ?
C14 C15 1.393(8) . ?
C14 C13 1.503(8) . ?
C49 C50 1.372(9) . ?
C40 Tb1 2.770(6) 1_556 ?
C47 C46 1.386(9) . ?
C46 C45 1.363(10) . ?
C15 C16 1.379(10) . ?
C60 C59 1.343(10) . ?
C55 C56 1.404(9) . ?
C56 C57 1.360(10) . ?
C35 C36 1.367(9) . ?
C13 O2 1.253(7) . ?
C37 C36 1.373(9) . ?
C17 C16 1.372(10) . ?
C63 C62 1.356(10) . ?

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 Tb1 O1 129.27(15) . 3_755 ?
O2 Tb1 O14 78.05(16) . 4_665 ?
O1 Tb1 O14 83.82(16) 3_755 4_665 ?
O2 Tb1 O15 80.17(18) . 2_645 ?
O1 Tb1 O15 74.44(15) 3_755 2_645 ?
O14 Tb1 O15 127.62(16) 4_665 2_645 ?
O2 Tb1 O9 133.26(15) . 1_554 ?
O1 Tb1 O9 87.92(15) 3_755 1_554 ?
O14 Tb1 O9 141.23(16) 4_665 1_554 ?
O15 Tb1 O9 85.65(17) 2_645 1_554 ?
O2 Tb1 O10 79.41(14) . 1_554 ?
O1 Tb1 O10 131.50(15) 3_755 1_554 ?
O14 Tb1 O10 144.58(15) 4_665 1_554 ?
O15 Tb1 O10 74.05(15) 2_645 1_554 ?
O9 Tb1 O10 53.86(13) 1_554 1_554 ?
O2 Tb1 N2 82.05(16) . . ?
O1 Tb1 N2 140.33(15) 3_755 . ?
O14 Tb1 N2 79.83(17) 4_665 . ?
O15 Tb1 N2 142.40(16) 2_645 . ?
O9 Tb1 N2 82.86(15) 1_554 . ?
O10 Tb1 N2 70.25(15) 1_554 . ?
O2 Tb1 N1 134.32(16) . . ?
O1 Tb1 N1 76.54(14) 3_755 . ?
O14 Tb1 N1 67.24(15) 4_665 . ?
O15 Tb1 N1 144.93(16) 2_645 . ?
O9 Tb1 N1 73.99(15) 1_554 . ?
O10 Tb1 N1 113.00(14) 1_554 . ?
N2 Tb1 N1 63.82(15) . . ?
O2 Tb1 C40 106.30(17) . 1_554 ?
O1 Tb1 C40 110.21(17) 3_755 1_554 ?
O14 Tb1 C40 154.06(16) 4_665 1_554 ?
O15 Tb1 C40 78.03(17) 2_645 1_554 ?
O9 Tb1 C40 26.96(14) 1_554 1_554 ?
O10 Tb1 C40 26.92(14) 1_554 1_554 ?
N2 Tb1 C40 75.60(17) . 1_554 ?
N1 Tb1 C40 94.15(16) . 1_554 ?
O5 Tb2 O6 71.48(14) . . ?
O5 Tb2 O4 138.37(13) . 3_656 ?
O6 Tb2 O4 79.79(14) . 3_656 ?
O5 Tb2 O11 82.42(13) . . ?
O6 Tb2 O11 88.49(13) . . ?
O4 Tb2 O11 126.97(14) 3_656 . ?
O5 Tb2 O12 124.57(14) . . ?
O6 Tb2 O12 75.42(14) . . ?
O4 Tb2 O12 73.72(14) 3_656 . ?
O11 Tb2 O12 53.31(13) . . ?
O5 Tb2 O7 100.27(15) . 3_656 ?
O6 Tb2 O7 126.89(13) . 3_656 ?
O4 Tb2 O7 73.60(15) 3_656 3_656 ?
O11 Tb2 O7 143.77(14) . 3_656 ?
O12 Tb2 O7 135.12(15) . 3_656 ?
O5 Tb2 N4 133.34(15) . . ?
O6 Tb2 N4 147.03(15) . . ?
O4 Tb2 N4 86.09(15) 3_656 . ?
O11 Tb2 N4 76.47(14) . . ?
O12 Tb2 N4 72.05(15) . . ?
O7 Tb2 N4 75.84(15) 3_656 . ?
O5 Tb2 N3 71.56(15) . . ?
O6 Tb2 N3 142.07(14) . . ?
O4 Tb2 N3 135.90(15) 3_656 . ?
O11 Tb2 N3 78.53(14) . . ?
O12 Tb2 N3 120.57(15) . . ?
O7 Tb2 N3 68.47(15) 3_656 . ?
N4 Tb2 N3 63.75(16) . . ?
O5 Tb2 O6 75.21(13) . 3_656 ?
O6 Tb2 O6 77.38(14) . 3_656 ?
O4 Tb2 O6 69.48(13) 3_656 3_656 ?
O11 Tb2 O6 156.37(13) . 3_656 ?
O12 Tb2 O6 137.27(13) . 3_656 ?
O7 Tb2 O6 50.52(13) 3_656 3_656 ?
N4 Tb2 O6 124.94(13) . 3_656 ?
N3 Tb2 O6 101.06(14) . 3_656 ?
O5 Tb2 C54 104.50(16) . . ?
O6 Tb2 C54 81.47(16) . . ?
O4 Tb2 C54 100.17(17) 3_656 . ?
O11 Tb2 C54 26.81(15) . . ?
O12 Tb2 C54 26.51(15) . . ?
O7 Tb2 C54 147.47(16) 3_656 . ?
N4 Tb2 C54 71.86(16) . . ?
N3 Tb2 C54 99.82(17) . . ?
O6 Tb2 C54 157.76(16) 3_656 . ?
O5 Tb2 C27 90.22(15) . 3_656 ?
O6 Tb2 C27 102.19(16) . 3_656 ?
O4 Tb2 C27 66.81(15) 3_656 3_656 ?
O11 Tb2 C27 164.45(15) . 3_656 ?
O12 Tb2 C27 140.13(15) . 3_656 ?
O7 Tb2 C27 24.85(14) 3_656 3_656 ?
N4 Tb2 C27 99.27(16) . 3_656 ?
N3 Tb2 C27 86.17(16) . 3_656 ?
O6 Tb2 C27 25.95(14) 3_656 3_656 ?
C54 Tb2 C27 165.19(17) . 3_656 ?
O5 Tb2 Tb2 68.62(10) . 3_656 ?
O6 Tb2 Tb2 41.17(9) . 3_656 ?
O4 Tb2 Tb2 69.89(9) 3_656 3_656 ?
O11 Tb2 Tb2 127.02(10) . 3_656 ?
O12 Tb2 Tb2 110.07(10) . 3_656 ?
O7 Tb2 Tb2 86.24(10) 3_656 3_656 ?
N4 Tb2 Tb2 153.40(10) . 3_656 ?
N3 Tb2 Tb2 127.36(11) . 3_656 ?
O6 Tb2 Tb2 36.20(9) 3_656 3_656 ?
C54 Tb2 Tb2 122.32(13) . 3_656 ?
C27 Tb2 Tb2 61.39(13) 3_656 3_656 ?
C13 O1 Tb1 126.8(4) . 3_755 ?
C54 O12 Tb2 93.3(4) . . ?
C34 O8 C33 117.7(5) . . ?
C26 O5 Tb2 137.6(4) . . ?
C40 O9 Tb1 94.4(4) . 1_556 ?
C27 O6 Tb2 158.9(4) . . ?
C27 O6 Tb2 89.6(3) . 3_656 ?
Tb2 O6 Tb2 102.62(14) . 3_656 ?
C27 O7 Tb2 98.5(4) . 3_656 ?
C19 O3 C20 119.7(5) . . ?
C40 O10 Tb1 89.2(4) . 1_556 ?
C1 N1 C12 117.6(5) . . ?
C1 N1 Tb1 124.3(4) . . ?
C12 N1 Tb1 117.5(4) . . ?
C26 O4 Tb2 134.2(4) . 3_656 ?
C54 O11 Tb2 93.8(3) . . ?
C41 O15 Tb1 151.3(5) . 2_655 ?
C55 N4 C66 118.5(6) . . ?
C55 N4 Tb2 120.4(5) . . ?
C66 N4 Tb2 121.0(4) . . ?
O7 C27 O6 120.0(6) . . ?
O7 C27 C28 119.8(6) . . ?
O6 C27 C28 120.0(5) . . ?
O7 C27 Tb2 56.7(3) . 3_656 ?
O6 C27 Tb2 64.4(3) . 3_656 ?
C28 C27 Tb2 166.2(4) . 3_656 ?
C48 O13 C47 115.7(5) . . ?
C3 C2 C1 119.1(6) . . ?
C41 O14 Tb1 131.2(4) . 4_466 ?
C64 N3 C65 116.7(6) . . ?
C64 N3 Tb2 125.3(4) . . ?
C65 N3 Tb2 118.0(4) . . ?
C53 C52 C51 118.8(6) . . ?
C53 C52 C54 121.7(5) . . ?
C51 C52 C54 119.5(6) . . ?
C30 C31 C32 120.2(7) . . ?
C10 N2 C11 117.3(5) . . ?
C10 N2 Tb1 121.1(4) . . ?
C11 N2 Tb1 121.3(4) . . ?
C9 C8 C7 120.2(6) . . ?
N4 C66 C58 121.9(6) . . ?
N4 C66 C65 118.3(5) . . ?
C58 C66 C65 119.8(6) . . ?
C44 C43 C42 121.6(7) . . ?
C47 C42 C43 116.1(6) . . ?
C47 C42 C41 124.3(6) . . ?
C43 C42 C41 119.7(6) . . ?
C31 C30 C29 120.1(7) . . ?
C52 C51 C50 120.5(6) . . ?
C6 C5 C4 121.2(6) . . ?
C45 C44 C43 121.1(7) . . ?
C33 C28 C29 118.0(6) . . ?
C33 C28 C27 121.2(5) . . ?
C29 C28 C27 120.6(6) . . ?
N3 C64 C63 125.2(7) . . ?
C3 C4 C12 117.6(6) . . ?
C3 C4 C5 123.2(6) . . ?
C12 C4 C5 119.2(6) . . ?
C17 C18 C19 119.8(7) . . ?
C52 C53 C48 121.3(6) . . ?
O4 C26 O5 127.0(5) . . ?
O4 C26 C24 117.2(5) . . ?
O5 C26 C24 115.8(5) . . ?
C11 C7 C8 118.4(6) . . ?
C11 C7 C6 119.5(6) . . ?
C8 C7 C6 122.1(6) . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 C26 119.1(5) . . ?
C23 C24 C26 120.8(5) . . ?
C39 C38 C37 119.0(6) . . ?
C39 C38 C40 119.7(5) . . ?
C37 C38 C40 121.3(6) . . ?
C53 C48 O13 117.9(5) . . ?
C53 C48 C49 119.8(6) . . ?
O13 C48 C49 122.3(6) . . ?
N1 C1 C2 123.7(6) . . ?
C25 C20 C21 120.5(6) . . ?
C25 C20 O3 117.0(6) . . ?
C21 C20 O3 122.3(6) . . ?
C30 C29 C28 120.7(6) . . ?
C62 C61 C65 118.9(7) . . ?
C62 C61 C60 122.4(7) . . ?
C65 C61 C60 118.7(7) . . ?
C35 C34 C39 120.3(6) . . ?
C35 C34 O8 124.3(5) . . ?
C39 C34 O8 115.4(5) . . ?
C57 C58 C66 117.9(7) . . ?
C57 C58 C59 122.6(7) . . ?
C66 C58 C59 119.4(7) . . ?
C32 C33 C28 121.9(6) . . ?
C32 C33 O8 118.4(6) . . ?
C28 C33 O8 119.7(5) . . ?
N1 C12 C4 122.5(6) . . ?
N1 C12 C11 118.3(5) . . ?
C4 C12 C11 119.2(6) . . ?
C22 C23 C24 119.9(6) . . ?
C23 C22 C21 119.6(6) . . ?
C38 C39 C34 120.9(6) . . ?
C2 C3 C4 119.6(6) . . ?
N2 C10 C9 124.3(7) . . ?
C19 C14 C15 116.8(6) . . ?
C19 C14 C13 123.4(5) . . ?
C15 C14 C13 119.8(5) . . ?
N2 C11 C7 121.9(6) . . ?
N2 C11 C12 117.9(5) . . ?
C7 C11 C12 120.1(6) . . ?
C50 C49 C48 119.2(6) . . ?
C20 C21 C22 119.8(6) . . ?
O10 C40 O9 122.5(6) . . ?
O10 C40 C38 118.7(5) . . ?
O9 C40 C38 118.8(5) . . ?
O10 C40 Tb1 63.9(3) . 1_556 ?
O9 C40 Tb1 58.6(3) . 1_556 ?
C38 C40 Tb1 177.4(4) . 1_556 ?
C46 C47 C42 121.0(6) . . ?
C46 C47 O13 117.7(6) . . ?
C42 C47 O13 121.3(6) . . ?
O3 C19 C18 121.4(6) . . ?
O3 C19 C14 117.1(5) . . ?
C18 C19 C14 121.4(6) . . ?
O12 C54 O11 119.6(6) . . ?
O12 C54 C52 119.1(6) . . ?
O11 C54 C52 121.3(6) . . ?
O12 C54 Tb2 60.2(3) . . ?
O11 C54 Tb2 59.4(3) . . ?
C52 C54 Tb2 176.6(4) . . ?
C45 C46 C47 120.5(7) . . ?
C16 C15 C14 122.4(7) . . ?
C5 C6 C7 120.8(6) . . ?
C59 C60 C61 121.2(7) . . ?
N3 C65 C61 121.7(6) . . ?
N3 C65 C66 118.7(6) . . ?
C61 C65 C66 119.6(6) . . ?
N4 C55 C56 122.8(7) . . ?
C57 C56 C55 118.2(7) . . ?
C44 C45 C46 119.7(8) . . ?
C20 C25 C24 120.1(6) . . ?
C36 C35 C34 119.0(6) . . ?
O1 C13 O2 124.5(6) . . ?
O1 C13 C14 119.3(5) . . ?
O2 C13 C14 116.2(6) . . ?
C49 C50 C51 120.5(6) . . ?
O14 C41 O15 122.5(6) . . ?
O14 C41 C42 120.5(6) . . ?
O15 C41 C42 117.1(6) . . ?
C36 C37 C38 119.6(6) . . ?
C60 C59 C58 121.2(7) . . ?
C56 C57 C58 120.7(7) . . ?
C18 C17 C16 120.7(7) . . ?
C33 C32 C31 119.1(7) . . ?
C8 C9 C10 117.8(7) . . ?
C62 C63 C64 118.2(7) . . ?
C13 O2 Tb1 157.0(4) . . ?
C63 C62 C61 119.3(7) . . ?
C35 C36 C37 121.1(6) . . ?
C17 C16 C15 118.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Tb2 O12 C54 45.6(4) . . . . ?
O6 Tb2 O12 C54 100.3(4) . . . . ?
O4 Tb2 O12 C54 -176.3(4) 3_656 . . . ?
O11 Tb2 O12 C54 1.1(3) . . . . ?
O7 Tb2 O12 C54 -131.6(4) 3_656 . . . ?
N4 Tb2 O12 C54 -85.2(4) . . . . ?
N3 Tb2 O12 C54 -42.2(4) . . . . ?
O6 Tb2 O12 C54 152.4(3) 3_656 . . . ?
C27 Tb2 O12 C54 -168.1(4) 3_656 . . . ?
Tb2 Tb2 O12 C54 122.9(3) 3_656 . . . ?
O6 Tb2 O5 C26 28.4(5) . . . . ?
O4 Tb2 O5 C26 -20.4(6) 3_656 . . . ?
O11 Tb2 O5 C26 119.4(6) . . . . ?
O12 Tb2 O5 C26 84.8(6) . . . . ?
O7 Tb2 O5 C26 -97.2(6) 3_656 . . . ?
N4 Tb2 O5 C26 -177.4(5) . . . . ?
N3 Tb2 O5 C26 -160.3(6) . . . . ?
O6 Tb2 O5 C26 -53.0(5) 3_656 . . . ?
C54 Tb2 O5 C26 104.0(6) . . . . ?
C27 Tb2 O5 C26 -74.4(6) 3_656 . . . ?
Tb2 Tb2 O5 C26 -15.4(5) 3_656 . . . ?
O5 Tb2 O6 C27 45.7(11) . . . . ?
O4 Tb2 O6 C27 -164.8(11) 3_656 . . . ?
O11 Tb2 O6 C27 -36.8(11) . . . . ?
O12 Tb2 O6 C27 -89.1(11) . . . . ?
O7 Tb2 O6 C27 134.8(11) 3_656 . . . ?
N4 Tb2 O6 C27 -98.7(11) . . . . ?
N3 Tb2 O6 C27 32.3(12) . . . . ?
O6 Tb2 O6 C27 124.2(11) 3_656 . . . ?
C54 Tb2 O6 C27 -62.8(11) . . . . ?
C27 Tb2 O6 C27 131.8(10) 3_656 . . . ?
Tb2 Tb2 O6 C27 124.2(11) 3_656 . . . ?
O5 Tb2 O6 Tb2 -78.41(15) . . . 3_656 ?
O4 Tb2 O6 Tb2 71.05(14) 3_656 . . 3_656 ?
O11 Tb2 O6 Tb2 -160.92(14) . . . 3_656 ?
O12 Tb2 O6 Tb2 146.72(16) . . . 3_656 ?
O7 Tb2 O6 Tb2 10.7(2) 3_656 . . 3_656 ?
N4 Tb2 O6 Tb2 137.2(2) . . . 3_656 ?
N3 Tb2 O6 Tb2 -91.9(2) . . . 3_656 ?
O6 Tb2 O6 Tb2 0.0 3_656 . . 3_656 ?
C54 Tb2 O6 Tb2 173.09(18) . . . 3_656 ?
C27 Tb2 O6 Tb2 7.68(17) 3_656 . . 3_656 ?
O2 Tb1 N1 C1 134.3(5) . . . . ?
O1 Tb1 N1 C1 1.7(5) 3_755 . . . ?
O14 Tb1 N1 C1 90.6(5) 4_665 . . . ?
O15 Tb1 N1 C1 -33.1(6) 2_645 . . . ?
O9 Tb1 N1 C1 -90.0(5) 1_554 . . . ?
O10 Tb1 N1 C1 -128.0(5) 1_554 . . . ?
N2 Tb1 N1 C1 -179.8(6) . . . . ?
C40 Tb1 N1 C1 -108.1(5) 1_554 . . . ?
O2 Tb1 N1 C12 -36.9(5) . . . . ?
O1 Tb1 N1 C12 -169.5(4) 3_755 . . . ?
O14 Tb1 N1 C12 -80.6(4) 4_665 . . . ?
O15 Tb1 N1 C12 155.7(4) 2_645 . . . ?
O9 Tb1 N1 C12 98.8(4) 1_554 . . . ?
O10 Tb1 N1 C12 60.8(4) 1_554 . . . ?
N2 Tb1 N1 C12 9.0(4) . . . . ?
C40 Tb1 N1 C12 80.7(4) 1_554 . . . ?
O5 Tb2 O11 C54 -145.4(4) . . . . ?
O6 Tb2 O11 C54 -73.9(4) . . . . ?
O4 Tb2 O11 C54 2.1(4) 3_656 . . . ?
O12 Tb2 O11 C54 -1.1(3) . . . . ?
O7 Tb2 O11 C54 117.5(4) 3_656 . . . ?
N4 Tb2 O11 C54 76.5(4) . . . . ?
N3 Tb2 O11 C54 141.9(4) . . . . ?
O6 Tb2 O11 C54 -126.7(4) 3_656 . . . ?
C27 Tb2 O11 C54 152.2(6) 3_656 . . . ?
Tb2 Tb2 O11 C54 -89.6(3) 3_656 . . . ?
O5 Tb2 N4 C55 -161.8(4) . . . . ?
O6 Tb2 N4 C55 -31.1(6) . . . . ?
O4 Tb2 N4 C55 33.3(4) 3_656 . . . ?
O11 Tb2 N4 C55 -96.2(4) . . . . ?
O12 Tb2 N4 C55 -40.8(4) . . . . ?
O7 Tb2 N4 C55 107.4(4) 3_656 . . . ?
N3 Tb2 N4 C55 -180.0(5) . . . . ?
O6 Tb2 N4 C55 94.8(4) 3_656 . . . ?
C54 Tb2 N4 C55 -68.7(4) . . . . ?
C27 Tb2 N4 C55 99.0(4) 3_656 . . . ?
Tb2 Tb2 N4 C55 58.3(6) 3_656 . . . ?
O5 Tb2 N4 C66 14.1(5) . . . . ?
O6 Tb2 N4 C66 144.8(4) . . . . ?
O4 Tb2 N4 C66 -150.8(4) 3_656 . . . ?
O11 Tb2 N4 C66 79.7(4) . . . . ?
O12 Tb2 N4 C66 135.1(4) . . . . ?
O7 Tb2 N4 C66 -76.7(4) 3_656 . . . ?
N3 Tb2 N4 C66 -4.0(4) . . . . ?
O6 Tb2 N4 C66 -89.2(4) 3_656 . . . ?
C54 Tb2 N4 C66 107.2(4) . . . . ?
C27 Tb2 N4 C66 -85.0(4) 3_656 . . . ?
Tb2 Tb2 N4 C66 -125.8(4) 3_656 . . . ?
Tb2 O7 C27 O6 12.2(6) 3_656 . . . ?
Tb2 O7 C27 C28 -164.3(4) 3_656 . . . ?
Tb2 O6 C27 O7 -137.4(9) . . . . ?
Tb2 O6 C27 O7 -11.3(6) 3_656 . . . ?
Tb2 O6 C27 C28 39.1(14) . . . . ?
Tb2 O6 C27 C28 165.2(5) 3_656 . . . ?
Tb2 O6 C27 Tb2 -126.1(11) . . . 3_656 ?
O5 Tb2 N3 C64 18.0(5) . . . . ?
O6 Tb2 N3 C64 31.4(6) . . . . ?
O4 Tb2 N3 C64 -124.0(5) 3_656 . . . ?
O11 Tb2 N3 C64 103.7(5) . . . . ?
O12 Tb2 N3 C64 137.8(5) . . . . ?
O7 Tb2 N3 C64 -91.5(5) 3_656 . . . ?
N4 Tb2 N3 C64 -175.9(5) . . . . ?
O6 Tb2 N3 C64 -52.2(5) 3_656 . . . ?
C54 Tb2 N3 C64 120.1(5) . . . . ?
C27 Tb2 N3 C64 -73.6(5) 3_656 . . . ?
Tb2 Tb2 N3 C64 -24.5(5) 3_656 . . . ?
O5 Tb2 N3 C65 -162.9(4) . . . . ?
O6 Tb2 N3 C65 -149.4(4) . . . . ?
O4 Tb2 N3 C65 55.1(5) 3_656 . . . ?
O11 Tb2 N3 C65 -77.1(4) . . . . ?
O12 Tb2 N3 C65 -43.0(4) . . . . ?
O7 Tb2 N3 C65 87.7(4) 3_656 . . . ?
N4 Tb2 N3 C65 3.3(4) . . . . ?
O6 Tb2 N3 C65 127.0(4) 3_656 . . . ?
C54 Tb2 N3 C65 -60.7(4) . . . . ?
C27 Tb2 N3 C65 105.6(4) 3_656 . . . ?
Tb2 Tb2 N3 C65 154.7(3) 3_656 . . . ?
O2 Tb1 N2 C10 -33.9(5) . . . . ?
O1 Tb1 N2 C10 179.8(5) 3_755 . . . ?
O14 Tb1 N2 C10 -113.1(5) 4_665 . . . ?
O15 Tb1 N2 C10 28.5(6) 2_645 . . . ?
O9 Tb1 N2 C10 101.8(5) 1_554 . . . ?
O10 Tb1 N2 C10 47.7(5) 1_554 . . . ?
N1 Tb1 N2 C10 177.4(6) . . . . ?
C40 Tb1 N2 C10 75.3(5) 1_554 . . . ?
O2 Tb1 N2 C11 140.6(5) . . . . ?
O1 Tb1 N2 C11 -5.8(6) 3_755 . . . ?
O14 Tb1 N2 C11 61.4(4) 4_665 . . . ?
O15 Tb1 N2 C11 -157.0(4) 2_645 . . . ?
O9 Tb1 N2 C11 -83.7(4) 1_554 . . . ?
O10 Tb1 N2 C11 -137.8(5) 1_554 . . . ?
N1 Tb1 N2 C11 -8.1(4) . . . . ?
C40 Tb1 N2 C11 -110.2(5) 1_554 . . . ?
C55 N4 C66 C58 -0.1(8) . . . . ?
Tb2 N4 C66 C58 -176.2(4) . . . . ?
C55 N4 C66 C65 -179.5(5) . . . . ?
Tb2 N4 C66 C65 4.5(7) . . . . ?
C44 C43 C42 C47 0.7(10) . . . . ?
C44 C43 C42 C41 -178.5(7) . . . . ?
C32 C31 C30 C29 0.9(11) . . . . ?
C53 C52 C51 C50 1.6(10) . . . . ?
C54 C52 C51 C50 -179.2(6) . . . . ?
C42 C43 C44 C45 -0.4(13) . . . . ?
O7 C27 C28 C33 -43.5(8) . . . . ?
O6 C27 C28 C33 140.0(6) . . . . ?
Tb2 C27 C28 C33 -114.8(17) 3_656 . . . ?
O7 C27 C28 C29 131.0(6) . . . . ?
O6 C27 C28 C29 -45.5(8) . . . . ?
Tb2 C27 C28 C29 60(2) 3_656 . . . ?
C65 N3 C64 C63 0.7(9) . . . . ?
Tb2 N3 C64 C63 179.9(5) . . . . ?
C6 C5 C4 C3 177.5(7) . . . . ?
C6 C5 C4 C12 -0.9(10) . . . . ?
C51 C52 C53 C48 0.1(10) . . . . ?
C54 C52 C53 C48 -179.1(6) . . . . ?
Tb2 O4 C26 O5 -15.6(10) 3_656 . . . ?
Tb2 O4 C26 C24 164.0(4) 3_656 . . . ?
Tb2 O5 C26 O4 24.7(10) . . . . ?
Tb2 O5 C26 C24 -154.9(4) . . . . ?
C9 C8 C7 C11 -1.3(11) . . . . ?
C9 C8 C7 C6 -179.7(7) . . . . ?
O4 C26 C24 C25 -2.4(8) . . . . ?
O5 C26 C24 C25 177.3(5) . . . . ?
O4 C26 C24 C23 178.3(6) . . . . ?
O5 C26 C24 C23 -2.0(8) . . . . ?
C52 C53 C48 O13 -179.7(6) . . . . ?
C52 C53 C48 C49 -1.2(10) . . . . ?
C47 O13 C48 C53 -151.5(6) . . . . ?
C47 O13 C48 C49 30.0(8) . . . . ?
C12 N1 C1 C2 0.2(10) . . . . ?
Tb1 N1 C1 C2 -171.0(5) . . . . ?
C3 C2 C1 N1 -0.5(12) . . . . ?
C19 O3 C20 C25 -132.1(6) . . . . ?
C19 O3 C20 C21 52.7(9) . . . . ?
C31 C30 C29 C28 -0.8(10) . . . . ?
C33 C28 C29 C30 0.7(9) . . . . ?
C27 C28 C29 C30 -174.0(6) . . . . ?
C33 O8 C34 C35 0.7(9) . . . . ?
C33 O8 C34 C39 -178.5(5) . . . . ?
N4 C66 C58 C57 -0.2(9) . . . . ?
C65 C66 C58 C57 179.1(6) . . . . ?
N4 C66 C58 C59 179.4(6) . . . . ?
C65 C66 C58 C59 -1.3(9) . . . . ?
C29 C28 C33 C32 -0.6(9) . . . . ?
C27 C28 C33 C32 174.1(6) . . . . ?
C29 C28 C33 O8 -179.5(5) . . . . ?
C27 C28 C33 O8 -4.8(8) . . . . ?
C34 O8 C33 C32 84.9(7) . . . . ?
C34 O8 C33 C28 -96.2(6) . . . . ?
C1 N1 C12 C4 -0.2(9) . . . . ?
Tb1 N1 C12 C4 171.6(4) . . . . ?
C1 N1 C12 C11 178.6(6) . . . . ?
Tb1 N1 C12 C11 -9.6(7) . . . . ?
C3 C4 C12 N1 0.5(9) . . . . ?
C5 C4 C12 N1 179.0(6) . . . . ?
C3 C4 C12 C11 -178.3(6) . . . . ?
C5 C4 C12 C11 0.2(9) . . . . ?
C25 C24 C23 C22 1.3(9) . . . . ?
C26 C24 C23 C22 -179.4(6) . . . . ?
C24 C23 C22 C21 -0.2(10) . . . . ?
C37 C38 C39 C34 1.6(9) . . . . ?
C40 C38 C39 C34 -175.8(5) . . . . ?
C35 C34 C39 C38 -3.5(9) . . . . ?
O8 C34 C39 C38 175.7(5) . . . . ?
C1 C2 C3 C4 0.8(12) . . . . ?
C12 C4 C3 C2 -0.8(10) . . . . ?
C5 C4 C3 C2 -179.2(7) . . . . ?
C11 N2 C10 C9 -3.0(10) . . . . ?
Tb1 N2 C10 C9 171.7(6) . . . . ?
C10 N2 C11 C7 1.9(9) . . . . ?
Tb1 N2 C11 C7 -172.8(4) . . . . ?
C10 N2 C11 C12 -178.5(6) . . . . ?
Tb1 N2 C11 C12 6.8(7) . . . . ?
C8 C7 C11 N2 0.2(10) . . . . ?
C6 C7 C11 N2 178.6(6) . . . . ?
C8 C7 C11 C12 -179.4(6) . . . . ?
C6 C7 C11 C12 -1.0(9) . . . . ?
N1 C12 C11 N2 2.3(8) . . . . ?
C4 C12 C11 N2 -178.9(5) . . . . ?
N1 C12 C11 C7 -178.1(6) . . . . ?
C4 C12 C11 C7 0.7(9) . . . . ?
C53 C48 C49 C50 0.6(10) . . . . ?
O13 C48 C49 C50 179.0(6) . . . . ?
C25 C20 C21 C22 -1.2(10) . . . . ?
O3 C20 C21 C22 173.8(6) . . . . ?
C23 C22 C21 C20 0.1(11) . . . . ?
Tb1 O10 C40 O9 -2.6(6) 1_556 . . . ?
Tb1 O10 C40 C38 179.7(5) 1_556 . . . ?
Tb1 O9 C40 O10 2.7(6) 1_556 . . . ?
Tb1 O9 C40 C38 -179.5(5) 1_556 . . . ?
C39 C38 C40 O10 171.7(6) . . . . ?
C37 C38 C40 O10 -5.6(9) . . . . ?
C39 C38 C40 O9 -6.1(9) . . . . ?
C37 C38 C40 O9 176.5(6) . . . . ?
C39 C38 C40 Tb1 -15(10) . . . 1_556 ?
C37 C38 C40 Tb1 168(9) . . . 1_556 ?
C43 C42 C47 C46 -0.4(10) . . . . ?
C41 C42 C47 C46 178.8(6) . . . . ?
C43 C42 C47 O13 179.7(6) . . . . ?
C41 C42 C47 O13 -1.1(10) . . . . ?
C48 O13 C47 C46 78.6(8) . . . . ?
C48 O13 C47 C42 -101.5(7) . . . . ?
C20 O3 C19 C18 36.7(9) . . . . ?
C20 O3 C19 C14 -146.5(6) . . . . ?
C17 C18 C19 O3 176.4(7) . . . . ?
C17 C18 C19 C14 -0.3(11) . . . . ?
C15 C14 C19 O3 -177.7(6) . . . . ?
C13 C14 C19 O3 1.0(9) . . . . ?
C15 C14 C19 C18 -0.8(9) . . . . ?
C13 C14 C19 C18 177.8(6) . . . . ?
Tb2 O12 C54 O11 -1.9(6) . . . . ?
Tb2 O12 C54 C52 176.2(5) . . . . ?
Tb2 O11 C54 O12 1.9(6) . . . . ?
Tb2 O11 C54 C52 -176.1(5) . . . . ?
C53 C52 C54 O12 159.6(6) . . . . ?
C51 C52 C54 O12 -19.5(9) . . . . ?
C53 C52 C54 O11 -22.4(10) . . . . ?
C51 C52 C54 O11 158.5(6) . . . . ?
C53 C52 C54 Tb2 -123(8) . . . . ?
C51 C52 C54 Tb2 58(8) . . . . ?
O5 Tb2 C54 O12 -142.6(3) . . . . ?
O6 Tb2 C54 O12 -74.4(4) . . . . ?
O4 Tb2 C54 O12 3.6(4) 3_656 . . . ?
O11 Tb2 C54 O12 -178.1(6) . . . . ?
O7 Tb2 C54 O12 79.0(5) 3_656 . . . ?
N4 Tb2 C54 O12 86.0(4) . . . . ?
N3 Tb2 C54 O12 144.1(3) . . . . ?
O6 Tb2 C54 O12 -56.3(6) 3_656 . . . ?
C27 Tb2 C54 O12 31.2(9) 3_656 . . . ?
Tb2 Tb2 C54 O12 -69.0(4) 3_656 . . . ?
O5 Tb2 C54 O11 35.5(4) . . . . ?
O6 Tb2 C54 O11 103.8(3) . . . . ?
O4 Tb2 C54 O11 -178.3(3) 3_656 . . . ?
O12 Tb2 C54 O11 178.1(6) . . . . ?
O7 Tb2 C54 O11 -102.9(4) 3_656 . . . ?
N4 Tb2 C54 O11 -95.9(4) . . . . ?
N3 Tb2 C54 O11 -37.8(4) . . . . ?
O6 Tb2 C54 O11 121.8(4) 3_656 . . . ?
C27 Tb2 C54 O11 -150.7(6) 3_656 . . . ?
Tb2 Tb2 C54 O11 109.1(3) 3_656 . . . ?
O5 Tb2 C54 C52 138(8) . . . . ?
O6 Tb2 C54 C52 -153(8) . . . . ?
O4 Tb2 C54 C52 -75(8) 3_656 . . . ?
O11 Tb2 C54 C52 103(8) . . . . ?
O12 Tb2 C54 C52 -79(8) . . . . ?
O7 Tb2 C54 C52 0(8) 3_656 . . . ?
N4 Tb2 C54 C52 7(8) . . . . ?
N3 Tb2 C54 C52 65(8) . . . . ?
O6 Tb2 C54 C52 -135(8) 3_656 . . . ?
C27 Tb2 C54 C52 -48(8) 3_656 . . . ?
Tb2 Tb2 C54 C52 -148(8) 3_656 . . . ?
C42 C47 C46 C45 -0.1(12) . . . . ?
O13 C47 C46 C45 179.8(7) . . . . ?
C19 C14 C15 C16 0.6(10) . . . . ?
C13 C14 C15 C16 -178.1(7) . . . . ?
C4 C5 C6 C7 0.5(11) . . . . ?
C11 C7 C6 C5 0.4(10) . . . . ?
C8 C7 C6 C5 178.7(7) . . . . ?
C62 C61 C60 C59 176.8(7) . . . . ?
C65 C61 C60 C59 -1.9(10) . . . . ?
C64 N3 C65 C61 -3.1(8) . . . . ?
Tb2 N3 C65 C61 177.7(4) . . . . ?
C64 N3 C65 C66 176.6(5) . . . . ?
Tb2 N3 C65 C66 -2.6(7) . . . . ?
C62 C61 C65 N3 3.3(9) . . . . ?
C60 C61 C65 N3 -178.0(6) . . . . ?
C62 C61 C65 C66 -176.4(6) . . . . ?
C60 C61 C65 C66 2.3(9) . . . . ?
N4 C66 C65 N3 -1.1(8) . . . . ?
C58 C66 C65 N3 179.5(5) . . . . ?
N4 C66 C65 C61 178.6(5) . . . . ?
C58 C66 C65 C61 -0.8(8) . . . . ?
C66 N4 C55 C56 0.1(9) . . . . ?
Tb2 N4 C55 C56 176.2(5) . . . . ?
N4 C55 C56 C57 0.2(10) . . . . ?
C43 C44 C45 C46 -0.1(14) . . . . ?
C47 C46 C45 C44 0.4(13) . . . . ?
C21 C20 C25 C24 2.3(9) . . . . ?
O3 C20 C25 C24 -173.0(5) . . . . ?
C23 C24 C25 C20 -2.3(9) . . . . ?
C26 C24 C25 C20 178.4(5) . . . . ?
C39 C34 C35 C36 2.5(10) . . . . ?
O8 C34 C35 C36 -176.6(7) . . . . ?
Tb1 O1 C13 O2 19.6(9) 3_755 . . . ?
Tb1 O1 C13 C14 -157.6(4) 3_755 . . . ?
C19 C14 C13 O1 -40.7(9) . . . . ?
C15 C14 C13 O1 138.0(6) . . . . ?
C19 C14 C13 O2 141.9(6) . . . . ?
C15 C14 C13 O2 -39.5(8) . . . . ?
C48 C49 C50 C51 1.1(11) . . . . ?
C52 C51 C50 C49 -2.3(11) . . . . ?
Tb1 O14 C41 O15 11.9(9) 4_466 . . . ?
Tb1 O14 C41 C42 -168.4(4) 4_466 . . . ?
Tb1 O15 C41 O14 -44.9(12) 2_655 . . . ?
Tb1 O15 C41 C42 135.4(7) 2_655 . . . ?
C47 C42 C41 O14 -30.1(9) . . . . ?
C43 C42 C41 O14 149.0(6) . . . . ?
C47 C42 C41 O15 149.5(6) . . . . ?
C43 C42 C41 O15 -31.3(9) . . . . ?
C39 C38 C37 C36 1.1(11) . . . . ?
C40 C38 C37 C36 178.5(7) . . . . ?
C61 C60 C59 C58 -0.2(11) . . . . ?
C57 C58 C59 C60 -178.7(7) . . . . ?
C66 C58 C59 C60 1.8(10) . . . . ?
C55 C56 C57 C58 -0.6(11) . . . . ?
C66 C58 C57 C56 0.6(10) . . . . ?
C59 C58 C57 C56 -179.0(7) . . . . ?
C19 C18 C17 C16 1.7(13) . . . . ?
C28 C33 C32 C31 0.6(10) . . . . ?
O8 C33 C32 C31 179.5(6) . . . . ?
C30 C31 C32 C33 -0.8(11) . . . . ?
C7 C8 C9 C10 0.4(12) . . . . ?
N2 C10 C9 C8 1.9(12) . . . . ?
N3 C64 C63 C62 1.4(11) . . . . ?
O1 C13 O2 Tb1 -22.1(16) . . . . ?
C14 C13 O2 Tb1 155.2(9) . . . . ?
O1 Tb1 O2 C13 7.3(12) 3_755 . . . ?
O14 Tb1 O2 C13 -64.3(11) 4_665 . . . ?
O15 Tb1 O2 C13 67.7(11) 2_645 . . . ?
O9 Tb1 O2 C13 142.1(11) 1_554 . . . ?
O10 Tb1 O2 C13 143.2(12) 1_554 . . . ?
N2 Tb1 O2 C13 -145.6(12) . . . . ?
N1 Tb1 O2 C13 -104.9(11) . . . . ?
C40 Tb1 O2 C13 142.0(11) 1_554 . . . ?
C64 C63 C62 C61 -1.2(11) . . . . ?
C65 C61 C62 C63 -1.1(10) . . . . ?
C60 C61 C62 C63 -179.7(7) . . . . ?
C34 C35 C36 C37 0.2(12) . . . . ?
C38 C37 C36 C35 -2.0(13) . . . . ?
C18 C17 C16 C15 -1.9(13) . . . . ?
C14 C15 C16 C17 0.7(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_111_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1846839'
_audit_update_record             
;
2018-06-02 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H40 Gd2 N4 O15'
_chemical_formula_weight         1443.52

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.0264(6)
_cell_length_b                   22.5481(9)
_cell_length_c                   19.4308(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.919(2)
_cell_angle_gamma                90.00
_cell_volume                     5706.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3453
_cell_measurement_theta_min      1.783
_cell_measurement_theta_max      27.8776

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76054
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10047
_reflns_number_gt                7479
_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)+(0.0512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10047
_refine_ls_number_parameters     784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.491107(19) 0.438362(10) 0.579327(12) 0.02772(9) Uani 1 1 d . . .
Gd2 Gd 0.131075(19) 0.457582(11) 1.005197(13) 0.02937(9) Uani 1 1 d . . .
C12 C 0.1398(4) 0.6520(2) 1.0117(2) 0.0302(12) Uani 1 1 d . . .
O6 O 0.1163(3) 0.51045(15) 0.89839(17) 0.0396(9) Uani 1 1 d . . .
N1 N 0.3347(3) 0.41004(17) 0.6571(2) 0.0338(10) Uani 1 1 d . . .
O12 O 0.6470(3) 0.37880(15) 0.60509(17) 0.0396(9) Uani 1 1 d . . .
O4 O 0.2110(3) 0.55638(15) 1.0242(2) 0.0478(10) Uani 1 1 d . . .
O3 O 0.0437(3) 0.56191(15) 1.02313(17) 0.0367(9) Uani 1 1 d . . .
N4 N 0.3192(3) 0.44218(17) 0.9753(2) 0.0380(11) Uani 1 1 d . . .
C25 C 0.3928(4) 0.4369(2) 1.0254(3) 0.0367(13) Uani 1 1 d . . .
O14 O 0.4373(3) 0.53035(15) 0.62316(18) 0.0407(9) Uani 1 1 d . . .
O5 O 0.2734(3) 0.65790(17) 1.09759(17) 0.0485(10) Uani 1 1 d . . .
O11 O 0.5615(3) 0.41735(17) 0.69070(18) 0.0455(10) Uani 1 1 d . . .
C20 C 0.1563(4) 0.2306(2) 0.9715(3) 0.0359(13) Uani 1 1 d . . .
H20 H 0.1357 0.2355 1.0168 0.043 Uiso 1 1 calc R . .
N2 N 0.4424(4) 0.32874(18) 0.5833(2) 0.0402(11) Uani 1 1 d . . .
O8 O 0.1555(3) 0.37328(15) 0.48973(17) 0.0460(10) Uani 1 1 d . . .
O7 O 0.0384(3) 0.44768(15) 1.10704(18) 0.0395(9) Uani 1 1 d . . .
O2 O 0.1390(3) 0.38229(16) 0.91443(18) 0.0447(10) Uani 1 1 d . . .
C33 C 0.0505(4) 0.5445(2) 0.8719(3) 0.0338(12) Uani 1 1 d . . .
C14 C 0.1545(4) 0.3410(2) 0.9572(3) 0.0373(13) Uani 1 1 d . . .
C36 C 0.2142(4) 0.6079(2) 0.7316(3) 0.0397(14) Uani 1 1 d . . .
O1 O 0.1556(3) 0.35131(15) 1.02145(17) 0.0391(9) Uani 1 1 d . . .
C62 C 0.1723(5) 0.2750(3) 0.6769(3) 0.0508(16) Uani 1 1 d . . .
H62 H 0.1110 0.2633 0.6965 0.061 Uiso 1 1 calc R . .
C13 C 0.1317(4) 0.5869(2) 1.0217(2) 0.0309(12) Uani 1 1 d . . .
C1 C 0.3074(4) 0.6344(2) 1.2118(3) 0.0347(13) Uani 1 1 d . . .
H1 H 0.3646 0.6138 1.1967 0.042 Uiso 1 1 calc R . .
O15 O 0.3112(3) 0.59604(16) 0.7074(2) 0.0588(12) Uani 1 1 d . . .
C66 C 0.2819(5) 0.4478(2) 0.6934(3) 0.0440(15) Uani 1 1 d . . .
H66 H 0.3064 0.4864 0.6972 0.053 Uiso 1 1 calc R . .
C7 C 0.2117(4) 0.6852(2) 1.0480(3) 0.0363(13) Uani 1 1 d . . .
C29 C 0.5697(5) 0.4192(3) 1.0648(4) 0.0633(19) Uani 1 1 d . . .
H29 H 0.6377 0.4106 1.0548 0.076 Uiso 1 1 calc R . .
C35 C 0.1831(4) 0.5761(2) 0.7883(2) 0.0338(12) Uani 1 1 d . . .
H35 H 0.2293 0.5513 0.8112 0.041 Uiso 1 1 calc R . .
C26 C 0.3630(4) 0.4442(2) 1.0961(3) 0.0381(13) Uani 1 1 d . . .
C34 C 0.0836(4) 0.5811(2) 0.8111(2) 0.0305(12) Uani 1 1 d . . .
C46 C 0.4452(4) 0.5797(2) 0.5944(3) 0.0343(13) Uani 1 1 d . . .
C55 C 0.4970(5) 0.2891(2) 0.5496(3) 0.0522(16) Uani 1 1 d . . .
H55 H 0.5582 0.3013 0.5300 0.063 Uiso 1 1 calc R . .
N3 N 0.2631(3) 0.45552(18) 1.1093(2) 0.0362(11) Uani 1 1 d . . .
C15 C 0.1710(4) 0.2798(2) 0.9304(3) 0.0367(13) Uani 1 1 d . . .
C6 C 0.2422(4) 0.6611(2) 1.1649(3) 0.0329(12) Uani 1 1 d . . .
C24 C 0.4955(4) 0.4247(2) 1.0104(3) 0.0451(15) Uani 1 1 d . . .
C40 C 0.3761(4) 0.6422(2) 0.6925(3) 0.0369(13) Uani 1 1 d . . .
C45 C 0.4425(4) 0.6346(2) 0.6382(2) 0.0322(12) Uani 1 1 d . . .
C53 C 0.1256(4) 0.4263(2) 0.4579(3) 0.0409(14) Uani 1 1 d . . .
C60 C 0.2970(4) 0.3535(2) 0.6523(2) 0.0321(12) Uani 1 1 d . . .
C39 C 0.0155(4) 0.6191(2) 0.7780(3) 0.0396(13) Uani 1 1 d . . .
H39 H -0.0513 0.6230 0.7936 0.048 Uiso 1 1 calc R . .
C48 C 0.1971(4) 0.4713(2) 0.4472(3) 0.0357(13) Uani 1 1 d . . .
C2 C 0.2884(4) 0.6381(2) 1.2812(2) 0.0349(13) Uani 1 1 d . . .
C37 C 0.1470(5) 0.6457(3) 0.6984(3) 0.0528(16) Uani 1 1 d . . .
H37 H 0.1683 0.6674 0.6606 0.063 Uiso 1 1 calc R . .
C19 C 0.1721(4) 0.1746(2) 0.9458(3) 0.0373(13) Uani 1 1 d . . .
C27 C 0.4379(4) 0.4405(3) 1.1489(3) 0.0497(16) Uani 1 1 d . . .
C59 C 0.3552(4) 0.3104(2) 0.6139(2) 0.0351(13) Uani 1 1 d . . .
C18 C 0.2050(4) 0.1667(3) 0.8790(3) 0.0488(15) Uani 1 1 d . . .
H18 H 0.2159 0.1289 0.8616 0.059 Uiso 1 1 calc R . .
C11 C 0.0800(4) 0.6811(2) 0.9626(3) 0.0406(14) Uani 1 1 d . . .
H11 H 0.0293 0.6603 0.9385 0.049 Uiso 1 1 calc R . .
C61 C 0.2064(4) 0.3356(2) 0.6840(3) 0.0417(14) Uani 1 1 d . . .
O9 O 0.3333(3) 0.4399(2) 0.5188(2) 0.0584(12) Uani 1 1 d . . .
C16 C 0.2027(4) 0.2720(3) 0.8633(3) 0.0501(16) Uani 1 1 d . . .
H16 H 0.2113 0.3048 0.8349 0.060 Uiso 1 1 calc R . .
C21 C 0.3473(5) 0.4354(2) 0.9109(3) 0.0506(16) Uani 1 1 d . . .
H21 H 0.2975 0.4390 0.8764 0.061 Uiso 1 1 calc R . .
C38 C 0.0477(5) 0.6511(3) 0.7216(3) 0.0505(16) Uani 1 1 d . . .
H38 H 0.0022 0.6766 0.6991 0.061 Uiso 1 1 calc R . .
C10 C 0.0946(5) 0.7402(3) 0.9491(3) 0.0536(16) Uani 1 1 d . . .
H10 H 0.0553 0.7588 0.9151 0.064 Uiso 1 1 calc R . .
C32 C 0.2391(5) 0.4655(3) 1.1744(3) 0.0509(16) Uani 1 1 d . . .
H32 H 0.1710 0.4737 1.1841 0.061 Uiso 1 1 calc R . .
C44 C 0.5109(4) 0.6803(3) 0.6252(3) 0.0561(17) Uani 1 1 d . . .
H44 H 0.5558 0.6765 0.5887 0.067 Uiso 1 1 calc R . .
C63 C 0.2280(5) 0.2355(3) 0.6422(3) 0.0527(17) Uani 1 1 d . . .
H63 H 0.2055 0.1964 0.6394 0.063 Uiso 1 1 calc R . .
C9 C 0.1665(5) 0.7718(3) 0.9854(3) 0.0599(18) Uani 1 1 d . . .
H9 H 0.1754 0.8120 0.9766 0.072 Uiso 1 1 calc R . .
C57 C 0.3801(5) 0.2119(3) 0.5719(3) 0.0622(19) Uani 1 1 d . . .
H57 H 0.3592 0.1726 0.5673 0.075 Uiso 1 1 calc R . .
C8 C 0.2260(5) 0.7439(3) 1.0353(3) 0.0516(16) Uani 1 1 d . . .
H8 H 0.2755 0.7652 1.0599 0.062 Uiso 1 1 calc R . .
C58 C 0.3207(5) 0.2517(2) 0.6096(3) 0.0439(14) Uani 1 1 d . . .
C47 C 0.3071(4) 0.4694(2) 0.4681(3) 0.0382(13) Uani 1 1 d . . .
C28 C 0.5418(5) 0.4265(3) 1.1306(4) 0.067(2) Uani 1 1 d . . .
H28 H 0.5912 0.4223 1.1654 0.081 Uiso 1 1 calc R . .
C41 C 0.3789(5) 0.6927(3) 0.7323(3) 0.0582(17) Uani 1 1 d . . .
H41 H 0.3332 0.6971 0.7682 0.070 Uiso 1 1 calc R . .
C17 C 0.2214(5) 0.2160(3) 0.8387(3) 0.0593(18) Uani 1 1 d . . .
H17 H 0.2454 0.2113 0.7942 0.071 Uiso 1 1 calc R . .
C5 C 0.1548(4) 0.6891(3) 1.1860(3) 0.0491(15) Uani 1 1 d . . .
H5 H 0.1093 0.7058 1.1541 0.059 Uiso 1 1 calc R . .
C49 C 0.1586(5) 0.5226(3) 0.4154(3) 0.0559(17) Uani 1 1 d . . .
H49 H 0.2028 0.5541 0.4073 0.067 Uiso 1 1 calc R . .
C54 C 0.6359(4) 0.3875(2) 0.6685(3) 0.0361(13) Uani 1 1 d . . .
O10 O 0.5407(3) 0.41241(19) 0.46870(18) 0.0578(11) Uani 1 1 d . . .
C64 C 0.1530(5) 0.3779(3) 0.7216(3) 0.0513(16) Uani 1 1 d . . .
H64 H 0.0919 0.3680 0.7429 0.062 Uiso 1 1 calc R . .
C3 C 0.2021(5) 0.6676(3) 1.3029(3) 0.0566(17) Uani 1 1 d . . .
H3 H 0.1889 0.6709 1.3496 0.068 Uiso 1 1 calc R . .
C22 C 0.4487(5) 0.4231(3) 0.8919(4) 0.0616(19) Uani 1 1 d . . .
H22 H 0.4651 0.4183 0.8458 0.074 Uiso 1 1 calc R . .
C52 C 0.0242(5) 0.4323(3) 0.4373(4) 0.0630(19) Uani 1 1 d . . .
H52 H -0.0215 0.4013 0.4445 0.076 Uiso 1 1 calc R . .
C4 C 0.1358(5) 0.6919(3) 1.2552(3) 0.070(2) Uani 1 1 d . . .
H4 H 0.0767 0.7108 1.2700 0.084 Uiso 1 1 calc R . .
C42 C 0.4490(5) 0.7366(3) 0.7190(4) 0.072(2) Uani 1 1 d . . .
H42 H 0.4521 0.7701 0.7469 0.086 Uiso 1 1 calc R . .
C31 C 0.3095(5) 0.4643(3) 1.2291(3) 0.0621(18) Uani 1 1 d . . .
H31 H 0.2884 0.4723 1.2736 0.075 Uiso 1 1 calc R . .
O13 O 0.6313(3) 0.50109(18) 0.5669(3) 0.0683(13) Uani 1 1 d . . .
C23 C 0.5221(5) 0.4185(3) 0.9416(4) 0.0591(18) Uani 1 1 d . . .
H23 H 0.5899 0.4112 0.9300 0.071 Uiso 1 1 calc R . .
C30 C 0.4095(6) 0.4512(3) 1.2165(4) 0.063(2) Uani 1 1 d . . .
H30 H 0.4577 0.4496 1.2523 0.076 Uiso 1 1 calc R . .
C65 C 0.1910(5) 0.4336(3) 0.7266(3) 0.0568(17) Uani 1 1 d . . .
H65 H 0.1569 0.4622 0.7521 0.068 Uiso 1 1 calc R . .
C43 C 0.5145(5) 0.7313(3) 0.6648(4) 0.078(2) Uani 1 1 d . . .
H43 H 0.5606 0.7615 0.6548 0.094 Uiso 1 1 calc R . .
C51 C -0.0097(5) 0.4831(3) 0.4066(4) 0.075(2) Uani 1 1 d . . .
H51 H -0.0783 0.4870 0.3933 0.090 Uiso 1 1 calc R . .
C50 C 0.0568(6) 0.5274(3) 0.3957(4) 0.074(2) Uani 1 1 d . . .
H50 H 0.0338 0.5620 0.3745 0.088 Uiso 1 1 calc R . .
C56 C 0.4676(6) 0.2301(3) 0.5421(3) 0.069(2) Uani 1 1 d . . .
H56 H 0.5073 0.2038 0.5170 0.083 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 O13 2.326(4) . ?
Gd1 O10 2.329(4) . ?
Gd1 O9 2.352(4) . ?
Gd1 O14 2.353(3) . ?
Gd1 O11 2.384(3) . ?
Gd1 O12 2.479(3) . ?
Gd1 N2 2.553(4) . ?
Gd1 N1 2.635(4) . ?
Gd1 C54 2.787(5) . ?
Gd2 O7 2.345(3) . ?
Gd2 O3 2.375(4) 3_567 ?
Gd2 O6 2.398(3) . ?
Gd2 O1 2.437(3) . ?
Gd2 O2 2.451(4) . ?
Gd2 O4 2.484(4) . ?
Gd2 N4 2.552(4) . ?
Gd2 N3 2.635(4) . ?
Gd2 O3 2.639(3) . ?
Gd2 C14 2.807(5) . ?
Gd2 C13 2.933(5) . ?
Gd2 Gd2 3.9165(5) 3_567 ?
C12 C7 1.384(7) . ?
C12 C11 1.387(7) . ?
C12 C13 1.485(7) . ?
O6 C33 1.255(6) . ?
N1 C66 1.307(6) . ?
N1 C60 1.368(6) . ?
O12 C54 1.259(6) . ?
O4 C13 1.241(6) . ?
O3 C13 1.278(6) . ?
O3 Gd2 2.375(3) 3_567 ?
N4 C21 1.317(7) . ?
N4 C25 1.362(7) . ?
C25 C24 1.400(7) . ?
C25 C26 1.442(8) . ?
O14 C46 1.251(6) . ?
O5 C6 1.378(6) . ?
O5 C7 1.390(6) . ?
O11 C54 1.261(6) . ?
C20 C19 1.375(7) . ?
C20 C15 1.382(7) . ?
N2 C55 1.322(7) . ?
N2 C59 1.354(6) . ?
O8 C19 1.394(6) 4_565 ?
O8 C53 1.399(6) . ?
O7 C33 1.248(6) 3_567 ?
O2 C14 1.262(6) . ?
C33 O7 1.248(6) 3_567 ?
C33 C34 1.509(7) . ?
C14 O1 1.269(6) . ?
C14 C15 1.493(7) . ?
C36 C37 1.374(8) . ?
C36 C35 1.380(7) . ?
C36 O15 1.381(6) . ?
C62 C63 1.338(8) . ?
C62 C61 1.441(7) . ?
C1 C6 1.374(7) . ?
C1 C2 1.377(7) . ?
O15 C40 1.375(6) . ?
C66 C65 1.395(8) . ?
C7 C8 1.360(7) . ?
C29 C28 1.345(9) . ?
C29 C24 1.428(8) . ?
C35 C34 1.381(7) . ?
C26 N3 1.355(6) . ?
C26 C27 1.408(8) . ?
C34 C39 1.385(7) . ?
C46 O10 1.256(6) 3_666 ?
C46 C45 1.502(7) . ?
C55 C56 1.391(8) . ?
N3 C32 1.327(7) . ?
C15 C16 1.383(7) . ?
C6 C5 1.371(7) . ?
C24 C23 1.392(8) . ?
C40 C41 1.377(7) . ?
C40 C45 1.386(7) . ?
C45 C44 1.387(7) . ?
C53 C52 1.380(8) . ?
C53 C48 1.396(7) . ?
C60 C61 1.400(7) . ?
C60 C59 1.448(7) . ?
C39 C38 1.384(7) . ?
C48 C49 1.400(7) . ?
C48 C47 1.484(7) . ?
C2 C3 1.378(7) . ?
C2 C54 1.493(7) 3_667 ?
C37 C38 1.382(8) . ?
C19 C18 1.386(7) . ?
C19 O8 1.394(6) 4_566 ?
C27 C30 1.392(9) . ?
C27 C28 1.439(9) . ?
C59 C58 1.401(7) . ?
C18 C17 1.378(8) . ?
C11 C10 1.372(7) . ?
C61 C64 1.395(8) . ?
O9 C47 1.232(6) . ?
C16 C17 1.373(8) . ?
C21 C22 1.405(8) . ?
C10 C9 1.364(8) . ?
C32 C31 1.392(8) . ?
C44 C43 1.385(8) . ?
C63 C58 1.420(8) . ?
C9 C8 1.383(8) . ?
C57 C56 1.351(8) . ?
C57 C58 1.399(8) . ?
C47 O13 1.251(6) 3_666 ?
C41 C42 1.374(8) . ?
C5 C4 1.372(8) . ?
C49 C50 1.378(9) . ?
C54 C2 1.493(7) 3_667 ?
O10 C46 1.256(6) 3_666 ?
C64 C65 1.353(8) . ?
C3 C4 1.371(8) . ?
C22 C23 1.353(9) . ?
C52 C51 1.363(9) . ?
C42 C43 1.371(9) . ?
C31 C30 1.362(9) . ?
O13 C47 1.251(6) 3_666 ?
C51 C50 1.341(9) . ?

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
O13 Gd1 O10 80.04(16) . . ?
O13 Gd1 O9 128.35(15) . . ?
O10 Gd1 O9 78.18(14) . . ?
O13 Gd1 O14 74.97(13) . . ?
O10 Gd1 O14 130.09(13) . . ?
O9 Gd1 O14 84.54(14) . . ?
O13 Gd1 O11 85.64(15) . . ?
O10 Gd1 O11 132.80(13) . . ?
O9 Gd1 O11 141.00(14) . . ?
O14 Gd1 O11 87.66(13) . . ?
O13 Gd1 O12 73.04(13) . . ?
O10 Gd1 O12 79.17(12) . . ?
O9 Gd1 O12 144.64(13) . . ?
O14 Gd1 O12 130.71(12) . . ?
O11 Gd1 O12 53.64(11) . . ?
O13 Gd1 N2 141.99(14) . . ?
O10 Gd1 N2 81.81(15) . . ?
O9 Gd1 N2 79.27(15) . . ?
O14 Gd1 N2 140.04(13) . . ?
O11 Gd1 N2 82.66(14) . . ?
O12 Gd1 N2 70.90(13) . . ?
O13 Gd1 N1 145.37(15) . . ?
O10 Gd1 N1 134.18(14) . . ?
O9 Gd1 N1 67.22(13) . . ?
O14 Gd1 N1 76.61(12) . . ?
O11 Gd1 N1 73.80(13) . . ?
O12 Gd1 N1 113.04(12) . . ?
N2 Gd1 N1 63.45(13) . . ?
O13 Gd1 C54 77.88(15) . . ?
O10 Gd1 C54 106.00(15) . . ?
O9 Gd1 C54 153.40(15) . . ?
O14 Gd1 C54 109.88(15) . . ?
O11 Gd1 C54 26.80(13) . . ?
O12 Gd1 C54 26.84(13) . . ?
N2 Gd1 C54 75.47(15) . . ?
N1 Gd1 C54 93.75(14) . . ?
O7 Gd2 O3 70.94(12) . 3_567 ?
O7 Gd2 O6 137.92(11) . . ?
O3 Gd2 O6 80.09(12) 3_567 . ?
O7 Gd2 O1 82.26(12) . . ?
O3 Gd2 O1 88.36(12) 3_567 . ?
O6 Gd2 O1 127.54(12) . . ?
O7 Gd2 O2 124.70(12) . . ?
O3 Gd2 O2 75.89(12) 3_567 . ?
O6 Gd2 O2 74.06(12) . . ?
O1 Gd2 O2 53.52(11) . . ?
O7 Gd2 O4 100.36(13) . . ?
O3 Gd2 O4 126.77(11) 3_567 . ?
O6 Gd2 O4 73.20(13) . . ?
O1 Gd2 O4 143.94(12) . . ?
O2 Gd2 O4 134.90(13) . . ?
O7 Gd2 N4 133.51(13) . . ?
O3 Gd2 N4 147.43(13) 3_567 . ?
O6 Gd2 N4 86.25(13) . . ?
O1 Gd2 N4 76.77(12) . . ?
O2 Gd2 N4 71.95(13) . . ?
O4 Gd2 N4 75.76(13) . . ?
O7 Gd2 N3 71.86(13) . . ?
O3 Gd2 N3 141.83(12) 3_567 . ?
O6 Gd2 N3 135.71(13) . . ?
O1 Gd2 N3 78.49(12) . . ?
O2 Gd2 N3 120.39(12) . . ?
O4 Gd2 N3 68.56(13) . . ?
N4 Gd2 N3 63.59(14) . . ?
O7 Gd2 O3 75.20(11) . . ?
O3 Gd2 O3 77.39(12) 3_567 . ?
O6 Gd2 O3 69.04(11) . . ?
O1 Gd2 O3 156.25(11) . . ?
O2 Gd2 O3 137.35(11) . . ?
O4 Gd2 O3 50.33(11) . . ?
N4 Gd2 O3 124.70(12) . . ?
N3 Gd2 O3 101.07(12) . . ?
O7 Gd2 C14 104.54(14) . . ?
O3 Gd2 C14 81.87(13) 3_567 . ?
O6 Gd2 C14 100.71(14) . . ?
O1 Gd2 C14 26.84(13) . . ?
O2 Gd2 C14 26.70(13) . . ?
O4 Gd2 C14 147.31(14) . . ?
N4 Gd2 C14 71.76(14) . . ?
N3 Gd2 C14 99.52(14) . . ?
O3 Gd2 C14 158.12(14) . . ?
O7 Gd2 C13 90.16(13) . . ?
O3 Gd2 C13 102.15(13) 3_567 . ?
O6 Gd2 C13 66.48(12) . . ?
O1 Gd2 C13 164.34(13) . . ?
O2 Gd2 C13 140.10(12) . . ?
O4 Gd2 C13 24.76(12) . . ?
N4 Gd2 C13 99.16(14) . . ?
N3 Gd2 C13 86.14(13) . . ?
O3 Gd2 C13 25.83(11) . . ?
C14 Gd2 C13 165.24(14) . . ?
O7 Gd2 Gd2 68.28(8) . 3_567 ?
O3 Gd2 Gd2 41.11(8) 3_567 3_567 ?
O6 Gd2 Gd2 69.80(8) . 3_567 ?
O1 Gd2 Gd2 126.82(8) . 3_567 ?
O2 Gd2 Gd2 110.35(8) . 3_567 ?
O4 Gd2 Gd2 86.15(8) . 3_567 ?
N4 Gd2 Gd2 153.45(9) . 3_567 ?
N3 Gd2 Gd2 127.30(9) . 3_567 ?
O3 Gd2 Gd2 36.28(8) . 3_567 ?
C14 Gd2 Gd2 122.65(11) . 3_567 ?
C13 Gd2 Gd2 61.39(10) . 3_567 ?
C7 C12 C11 117.5(5) . . ?
C7 C12 C13 121.2(4) . . ?
C11 C12 C13 121.2(5) . . ?
C33 O6 Gd2 134.8(3) . . ?
C66 N1 C60 116.8(5) . . ?
C66 N1 Gd1 124.7(3) . . ?
C60 N1 Gd1 117.8(3) . . ?
C54 O12 Gd1 90.4(3) . . ?
C13 O4 Gd2 98.3(3) . . ?
C13 O3 Gd2 159.0(3) . 3_567 ?
C13 O3 Gd2 90.0(3) . . ?
Gd2 O3 Gd2 102.61(12) 3_567 . ?
C21 N4 C25 117.8(5) . . ?
C21 N4 Gd2 121.0(4) . . ?
C25 N4 Gd2 121.1(3) . . ?
N4 C25 C24 122.1(5) . . ?
N4 C25 C26 118.3(5) . . ?
C24 C25 C26 119.6(5) . . ?
C46 O14 Gd1 126.6(3) . . ?
C6 O5 C7 117.4(4) . . ?
C54 O11 Gd1 94.7(3) . . ?
C19 C20 C15 120.3(5) . . ?
C55 N2 C59 118.2(5) . . ?
C55 N2 Gd1 120.2(4) . . ?
C59 N2 Gd1 121.3(3) . . ?
C19 O8 C53 115.8(4) 4_565 . ?
C33 O7 Gd2 139.2(3) 3_567 . ?
C14 O2 Gd2 92.5(3) . . ?
O7 C33 O6 125.7(5) 3_567 . ?
O7 C33 C34 117.3(5) 3_567 . ?
O6 C33 C34 117.0(5) . . ?
O2 C14 O1 120.8(5) . . ?
O2 C14 C15 118.3(5) . . ?
O1 C14 C15 120.9(5) . . ?
O2 C14 Gd2 60.8(3) . . ?
O1 C14 Gd2 60.1(3) . . ?
C15 C14 Gd2 177.6(4) . . ?
C37 C36 C35 120.3(5) . . ?
C37 C36 O15 122.6(5) . . ?
C35 C36 O15 116.9(5) . . ?
C14 O1 Gd2 93.0(3) . . ?
C63 C62 C61 120.7(5) . . ?
O4 C13 O3 120.1(5) . . ?
O4 C13 C12 119.5(5) . . ?
O3 C13 C12 120.2(4) . . ?
O4 C13 Gd2 57.0(3) . . ?
O3 C13 Gd2 64.1(3) . . ?
C12 C13 Gd2 165.6(3) . . ?
C6 C1 C2 120.3(5) . . ?
C40 O15 C36 119.6(4) . . ?
N1 C66 C65 124.0(5) . . ?
C8 C7 C12 121.9(5) . . ?
C8 C7 O5 118.6(5) . . ?
C12 C7 O5 119.5(5) . . ?
C28 C29 C24 120.3(6) . . ?
C36 C35 C34 120.2(5) . . ?
N3 C26 C27 122.0(5) . . ?
N3 C26 C25 118.5(5) . . ?
C27 C26 C25 119.6(5) . . ?
C35 C34 C39 119.9(5) . . ?
C35 C34 C33 119.3(5) . . ?
C39 C34 C33 120.8(5) . . ?
O14 C46 O10 125.2(5) . 3_666 ?
O14 C46 C45 118.5(4) . . ?
O10 C46 C45 116.2(5) 3_666 . ?
N2 C55 C56 123.3(6) . . ?
C32 N3 C26 117.0(5) . . ?
C32 N3 Gd2 124.7(4) . . ?
C26 N3 Gd2 118.3(3) . . ?
C20 C15 C16 119.3(5) . . ?
C20 C15 C14 121.1(5) . . ?
C16 C15 C14 119.5(5) . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 O5 124.5(5) . . ?
C1 C6 O5 114.7(4) . . ?
C23 C24 C25 118.3(6) . . ?
C23 C24 C29 121.7(6) . . ?
C25 C24 C29 120.0(6) . . ?
O15 C40 C41 121.3(5) . . ?
O15 C40 C45 117.4(4) . . ?
C41 C40 C45 121.2(5) . . ?
C40 C45 C44 117.2(5) . . ?
C40 C45 C46 123.6(5) . . ?
C44 C45 C46 119.2(5) . . ?
C52 C53 C48 121.6(5) . . ?
C52 C53 O8 118.0(5) . . ?
C48 C53 O8 120.3(5) . . ?
N1 C60 C61 123.0(5) . . ?
N1 C60 C59 118.0(4) . . ?
C61 C60 C59 119.0(5) . . ?
C38 C39 C34 119.3(5) . . ?
C53 C48 C49 115.5(5) . . ?
C53 C48 C47 125.6(5) . . ?
C49 C48 C47 118.9(5) . . ?
C1 C2 C3 119.3(5) . . ?
C1 C2 C54 119.4(5) . 3_667 ?
C3 C2 C54 121.3(5) . 3_667 ?
C36 C37 C38 119.6(5) . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 O8 117.6(5) . 4_566 ?
C18 C19 O8 121.9(5) . 4_566 ?
C30 C27 C26 119.1(6) . . ?
C30 C27 C28 122.4(6) . . ?
C26 C27 C28 118.5(6) . . ?
N2 C59 C58 122.2(5) . . ?
N2 C59 C60 118.1(4) . . ?
C58 C59 C60 119.7(5) . . ?
C17 C18 C19 118.8(5) . . ?
C10 C11 C12 120.9(5) . . ?
C64 C61 C60 117.6(5) . . ?
C64 C61 C62 122.9(5) . . ?
C60 C61 C62 119.5(5) . . ?
C47 O9 Gd1 129.5(4) . . ?
C17 C16 C15 120.1(5) . . ?
N4 C21 C22 123.3(6) . . ?
C37 C38 C39 120.6(5) . . ?
C9 C10 C11 120.3(5) . . ?
N3 C32 C31 124.2(6) . . ?
C43 C44 C45 122.2(6) . . ?
C62 C63 C58 121.6(5) . . ?
C10 C9 C8 119.9(6) . . ?
C56 C57 C58 120.5(6) . . ?
C7 C8 C9 119.5(5) . . ?
C57 C58 C59 117.2(5) . . ?
C57 C58 C63 123.3(5) . . ?
C59 C58 C63 119.4(5) . . ?
O9 C47 O13 123.3(6) . 3_666 ?
O9 C47 C48 119.3(5) . . ?
O13 C47 C48 117.4(5) 3_666 . ?
C29 C28 C27 122.1(6) . . ?
C42 C41 C40 120.2(6) . . ?
C16 C17 C18 121.0(5) . . ?
C6 C5 C4 118.5(5) . . ?
C50 C49 C48 121.6(6) . . ?
O12 C54 O11 121.3(5) . . ?
O12 C54 C2 119.7(5) . 3_667 ?
O11 C54 C2 119.0(5) . 3_667 ?
O12 C54 Gd1 62.8(3) . . ?
O11 C54 Gd1 58.5(3) . . ?
C2 C54 Gd1 177.4(4) 3_667 . ?
C46 O10 Gd1 156.0(4) 3_666 . ?
C65 C64 C61 119.2(6) . . ?
C4 C3 C2 119.6(5) . . ?
C23 C22 C21 118.9(6) . . ?
C51 C52 C53 120.7(6) . . ?
C3 C4 C5 121.5(6) . . ?
C43 C42 C41 120.4(6) . . ?
C30 C31 C32 119.2(6) . . ?
C47 O13 Gd1 153.0(4) 3_666 . ?
C22 C23 C24 119.6(6) . . ?
C31 C30 C27 118.5(6) . . ?
C64 C65 C66 119.4(6) . . ?
C42 C43 C44 118.9(6) . . ?
C50 C51 C52 119.4(7) . . ?
C51 C50 C49 121.2(7) . . ?
C57 C56 C55 118.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.119
